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 1n6q_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.330 177.300 0.050 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 I N -1.177 119.430 120.570 0.061 0.000 2.500 2 I HA -0.319 3.851 4.170 0.000 0.000 0.236 2 I C 0.863 177.035 176.117 0.091 0.000 0.933 2 I CA 1.803 63.154 61.300 0.084 0.000 1.250 2 I CB -1.951 36.118 38.000 0.115 0.000 0.957 2 I HN 0.342 nan 8.210 nan 0.000 0.405 3 S N -0.535 115.223 115.700 0.096 0.000 2.541 3 S HA 0.732 5.202 4.470 0.000 0.000 0.280 3 S C -1.998 172.648 174.600 0.076 0.000 1.112 3 S CA -1.007 57.249 58.200 0.094 0.000 0.925 3 S CB 2.095 65.367 63.200 0.121 0.000 1.067 3 S HN 0.022 nan 8.310 nan 0.000 0.479 4 P HA 0.150 nan 4.420 nan 0.000 0.223 4 P C 0.482 177.815 177.300 0.055 0.000 1.151 4 P CA 0.163 63.294 63.100 0.051 0.000 0.787 4 P CB -0.083 31.643 31.700 0.042 0.000 0.788 5 I N 0.716 121.325 120.570 0.064 0.000 3.017 5 I HA -0.156 4.014 4.170 0.000 0.000 0.310 5 I C 1.016 177.174 176.117 0.068 0.000 1.220 5 I CA 0.107 61.445 61.300 0.065 0.000 1.450 5 I CB 0.258 38.303 38.000 0.076 0.000 1.317 5 I HN -0.038 nan 8.210 nan 0.000 0.570 6 E N 5.718 125.954 120.200 0.060 0.000 2.257 6 E HA 0.025 4.375 4.350 0.000 0.000 0.278 6 E C -0.243 176.403 176.600 0.077 0.000 1.049 6 E CA -0.110 56.326 56.400 0.061 0.000 0.876 6 E CB 0.711 30.441 29.700 0.050 0.000 1.035 6 E HN 0.474 nan 8.360 nan 0.000 0.419 7 T N 3.608 118.211 114.554 0.081 0.000 2.908 7 T HA 0.037 4.388 4.350 0.000 0.000 0.301 7 T C -0.431 174.329 174.700 0.101 0.000 1.019 7 T CA -0.110 62.049 62.100 0.098 0.000 1.152 7 T CB 0.084 69.005 68.868 0.088 0.000 0.966 7 T HN 0.359 nan 8.240 nan 0.000 0.540 8 V N 8.942 128.935 119.914 0.131 0.000 2.432 8 V HA 0.499 4.619 4.120 0.000 0.000 0.275 8 V C -2.206 173.970 176.094 0.136 0.000 1.043 8 V CA -2.173 60.215 62.300 0.147 0.000 0.925 8 V CB 1.228 33.169 31.823 0.197 0.000 0.985 8 V HN 0.823 nan 8.190 nan 0.000 0.466 9 P HA 0.383 nan 4.420 nan 0.000 0.271 9 P C -1.409 175.879 177.300 -0.020 0.000 1.218 9 P CA -0.018 63.111 63.100 0.048 0.000 0.780 9 P CB 0.895 32.630 31.700 0.059 0.000 0.901 10 V N 2.305 122.116 119.914 -0.172 0.000 2.851 10 V HA 0.453 4.574 4.120 0.000 0.000 0.307 10 V C -0.635 175.343 176.094 -0.193 0.000 1.129 10 V CA -0.781 61.257 62.300 -0.436 0.000 0.932 10 V CB 2.222 33.362 31.823 -1.138 0.000 1.024 10 V HN 0.564 nan 8.190 nan 0.000 0.426 11 K N 3.991 124.317 120.400 -0.124 0.000 2.613 11 K HA 0.678 4.998 4.320 0.000 0.000 0.248 11 K C -1.069 175.523 176.600 -0.014 0.000 0.959 11 K CA -0.897 55.397 56.287 0.012 0.000 0.855 11 K CB 2.042 34.562 32.500 0.033 0.000 1.143 11 K HN 0.396 nan 8.250 nan 0.000 0.437 12 L N 1.125 122.343 121.223 -0.008 0.000 2.535 12 L HA 0.005 4.346 4.340 0.000 0.000 0.301 12 L C 0.611 177.467 176.870 -0.024 0.000 1.275 12 L CA 0.171 54.986 54.840 -0.042 0.000 0.843 12 L CB -0.338 41.623 42.059 -0.164 0.000 1.094 12 L HN 0.459 nan 8.230 nan 0.000 0.532 13 K N 2.481 122.870 120.400 -0.019 0.000 2.511 13 K HA 0.045 4.365 4.320 0.000 0.000 0.280 13 K C -2.066 174.530 176.600 -0.007 0.000 1.008 13 K CA -1.028 55.249 56.287 -0.017 0.000 1.050 13 K CB -0.347 32.142 32.500 -0.018 0.000 0.889 13 K HN 0.522 nan 8.250 nan 0.000 0.484 14 P HA -0.143 nan 4.420 nan 0.000 0.266 14 P C 0.499 177.806 177.300 0.012 0.000 1.180 14 P CA 0.612 63.717 63.100 0.008 0.000 0.765 14 P CB 0.285 31.988 31.700 0.005 0.000 0.806 15 G N 1.496 110.308 108.800 0.021 0.000 2.258 15 G HA2 -0.265 3.695 3.960 0.000 0.000 0.274 15 G HA3 -0.265 3.695 3.960 0.000 0.000 0.274 15 G C -0.006 174.909 174.900 0.026 0.000 1.021 15 G CA 0.326 45.441 45.100 0.024 0.000 0.798 15 G HN 0.562 nan 8.290 nan 0.000 0.507 16 M N -0.385 119.231 119.600 0.027 0.000 2.326 16 M HA 0.366 4.846 4.480 0.000 0.000 0.292 16 M C -0.789 175.533 176.300 0.037 0.000 1.081 16 M CA -0.804 54.513 55.300 0.029 0.000 0.919 16 M CB 2.013 34.621 32.600 0.013 0.000 1.634 16 M HN 0.135 nan 8.290 nan 0.000 0.451 17 D N 1.185 121.630 120.400 0.075 0.000 2.478 17 D HA 0.626 5.266 4.640 0.000 0.000 0.263 17 D C 0.232 176.610 176.300 0.131 0.000 1.153 17 D CA 0.138 54.230 54.000 0.154 0.000 1.038 17 D CB 1.370 42.301 40.800 0.218 0.000 1.120 17 D HN 0.674 nan 8.370 nan 0.000 0.564 18 G N -0.344 108.630 108.800 0.290 0.000 2.653 18 G HA2 0.325 4.285 3.960 0.000 0.000 0.265 18 G HA3 0.325 4.285 3.960 0.000 0.000 0.265 18 G C -2.209 172.885 174.900 0.324 0.000 1.237 18 G CA -0.864 44.271 45.100 0.058 0.000 0.946 18 G HN 0.463 nan 8.290 nan 0.000 0.522 19 P HA 0.193 nan 4.420 nan 0.000 0.271 19 P C -0.903 176.559 177.300 0.270 0.000 1.220 19 P CA 0.200 63.431 63.100 0.220 0.000 0.768 19 P CB 0.858 32.666 31.700 0.180 0.000 0.848 20 K N 2.363 122.863 120.400 0.168 0.000 3.084 20 K HA 0.315 4.635 4.320 0.000 0.000 0.172 20 K C -0.631 176.020 176.600 0.085 0.000 1.078 20 K CA -0.551 55.801 56.287 0.109 0.000 0.875 20 K CB 1.135 33.664 32.500 0.048 0.000 1.064 20 K HN 0.219 nan 8.250 nan 0.000 0.597 21 V N 1.435 121.405 119.914 0.093 0.000 2.481 21 V HA 0.234 4.354 4.120 0.000 0.000 0.286 21 V C 0.462 176.598 176.094 0.071 0.000 1.042 21 V CA -0.699 61.654 62.300 0.089 0.000 0.928 21 V CB 1.641 33.523 31.823 0.097 0.000 0.986 21 V HN 0.352 nan 8.190 nan 0.000 0.462 22 K N 1.908 122.361 120.400 0.087 0.000 2.138 22 K HA 0.313 4.633 4.320 0.000 0.000 0.251 22 K C -0.178 176.455 176.600 0.055 0.000 1.015 22 K CA -0.513 55.816 56.287 0.071 0.000 0.917 22 K CB 0.558 33.109 32.500 0.084 0.000 1.021 22 K HN 0.594 nan 8.250 nan 0.000 0.485 23 Q N 2.558 122.364 119.800 0.011 0.000 2.322 23 Q HA 0.143 4.483 4.340 0.000 0.000 0.256 23 Q C -1.548 174.478 176.000 0.043 0.000 0.960 23 Q CA -0.429 55.325 55.803 -0.081 0.000 0.934 23 Q CB 0.339 29.026 28.738 -0.085 0.000 1.200 23 Q HN 0.385 nan 8.270 nan 0.000 0.435 24 W N 3.747 125.057 121.300 0.016 0.000 2.184 24 W HA 0.621 5.281 4.660 0.000 0.000 0.338 24 W C -2.298 174.205 176.519 -0.027 0.000 1.257 24 W CA -2.544 54.794 57.345 -0.012 0.000 1.243 24 W CB -0.710 28.734 29.460 -0.027 0.000 1.122 24 W HN 0.520 nan 8.180 nan 0.000 0.585 25 P HA 0.062 nan 4.420 nan 0.000 0.266 25 P C -0.541 176.864 177.300 0.174 0.000 1.193 25 P CA 0.255 63.437 63.100 0.137 0.000 0.770 25 P CB 0.432 32.166 31.700 0.056 0.000 0.836 26 L N 0.861 122.136 121.223 0.086 0.000 2.370 26 L HA 0.491 4.831 4.340 0.000 0.000 0.266 26 L C 0.453 177.338 176.870 0.025 0.000 1.002 26 L CA -0.793 54.090 54.840 0.073 0.000 0.818 26 L CB 2.327 44.408 42.059 0.038 0.000 1.325 26 L HN 0.260 nan 8.230 nan 0.000 0.418 27 T N -0.377 114.188 114.554 0.019 0.000 2.806 27 T HA 0.114 4.465 4.350 0.000 0.000 0.290 27 T C 0.935 175.627 174.700 -0.013 0.000 0.966 27 T CA -0.188 61.917 62.100 0.009 0.000 1.060 27 T CB 1.042 69.925 68.868 0.026 0.000 0.927 27 T HN 0.800 nan 8.240 nan 0.000 0.485 28 E N 2.774 122.964 120.200 -0.016 0.000 2.340 28 E HA -0.374 3.976 4.350 0.000 0.000 0.246 28 E C 1.564 178.120 176.600 -0.073 0.000 1.077 28 E CA 2.623 59.002 56.400 -0.036 0.000 1.060 28 E CB -0.323 29.369 29.700 -0.015 0.000 0.935 28 E HN 0.939 nan 8.360 nan 0.000 0.495 29 E N -0.017 120.163 120.200 -0.034 0.000 2.236 29 E HA -0.313 4.037 4.350 0.000 0.000 0.205 29 E C 1.807 178.228 176.600 -0.298 0.000 1.028 29 E CA 1.934 58.309 56.400 -0.040 0.000 0.827 29 E CB -0.002 29.774 29.700 0.128 0.000 0.735 29 E HN 0.290 nan 8.360 nan 0.000 0.470 30 K N -0.429 119.820 120.400 -0.251 0.000 2.168 30 K HA 0.080 4.400 4.320 0.000 0.000 0.201 30 K C 2.300 178.690 176.600 -0.351 0.000 1.049 30 K CA 0.577 56.620 56.287 -0.406 0.000 0.974 30 K CB 0.081 32.513 32.500 -0.114 0.000 0.792 30 K HN 0.139 nan 8.250 nan 0.000 0.463 31 I N 1.960 122.411 120.570 -0.198 0.000 2.099 31 I HA -0.361 3.809 4.170 0.000 0.000 0.239 31 I C 2.582 178.578 176.117 -0.202 0.000 1.066 31 I CA 1.427 62.634 61.300 -0.155 0.000 1.324 31 I CB -0.411 37.536 38.000 -0.089 0.000 1.037 31 I HN 0.197 nan 8.210 nan 0.000 0.401 32 K N 1.307 121.586 120.400 -0.202 0.000 2.030 32 K HA -0.335 3.985 4.320 0.000 0.000 0.222 32 K C 2.155 178.584 176.600 -0.285 0.000 1.056 32 K CA 2.457 58.624 56.287 -0.199 0.000 0.957 32 K CB -0.332 32.061 32.500 -0.179 0.000 0.727 32 K HN 0.342 nan 8.250 nan 0.000 0.452 33 A N 1.184 123.697 122.820 -0.512 0.000 1.859 33 A HA -0.208 4.112 4.320 0.000 0.000 0.217 33 A C 2.136 179.491 177.584 -0.382 0.000 1.198 33 A CA 1.846 53.495 52.037 -0.647 0.000 0.629 33 A CB -0.943 17.181 19.000 -1.461 0.000 0.830 33 A HN 0.433 nan 8.150 nan 0.000 0.446 34 L N -0.295 120.714 121.223 -0.357 0.000 2.189 34 L HA -0.165 4.175 4.340 0.000 0.000 0.214 34 L C 2.369 179.137 176.870 -0.170 0.000 1.097 34 L CA 1.545 56.245 54.840 -0.233 0.000 0.764 34 L CB -0.418 41.519 42.059 -0.204 0.000 0.900 34 L HN 0.229 nan 8.230 nan 0.000 0.436 35 V N -0.900 118.922 119.914 -0.153 0.000 2.231 35 V HA -0.238 3.882 4.120 0.000 0.000 0.240 35 V C 2.435 178.473 176.094 -0.094 0.000 1.039 35 V CA 1.701 63.944 62.300 -0.096 0.000 0.998 35 V CB -0.704 31.075 31.823 -0.072 0.000 0.639 35 V HN 0.512 nan 8.190 nan 0.000 0.451 36 E N 0.398 120.539 120.200 -0.097 0.000 2.136 36 E HA -0.308 4.042 4.350 0.000 0.000 0.202 36 E C 2.058 178.617 176.600 -0.068 0.000 1.019 36 E CA 2.451 58.808 56.400 -0.072 0.000 0.819 36 E CB -0.233 29.425 29.700 -0.071 0.000 0.739 36 E HN 0.673 nan 8.360 nan 0.000 0.458 37 I N -0.488 120.029 120.570 -0.088 0.000 3.564 37 I HA -0.087 4.083 4.170 0.000 0.000 0.294 37 I C 1.488 177.538 176.117 -0.111 0.000 1.289 37 I CA 0.275 61.532 61.300 -0.071 0.000 1.325 37 I CB -0.058 37.915 38.000 -0.045 0.000 1.039 37 I HN 0.150 nan 8.210 nan 0.000 0.474 38 C N 0.024 119.237 119.300 -0.145 0.000 2.563 38 C HA 0.096 4.556 4.460 0.000 0.000 0.346 38 C C 2.562 177.452 174.990 -0.166 0.000 1.334 38 C CA 0.760 59.633 59.018 -0.242 0.000 1.938 38 C CB -0.215 27.300 27.740 -0.374 0.000 2.445 38 C HN 0.500 nan 8.230 nan 0.000 0.541 39 T N 0.975 115.487 114.554 -0.070 0.000 2.684 39 T HA -0.215 4.136 4.350 0.000 0.000 0.267 39 T C 1.643 176.333 174.700 -0.017 0.000 1.036 39 T CA 1.949 64.050 62.100 0.002 0.000 1.148 39 T CB -0.252 68.616 68.868 0.000 0.000 0.863 39 T HN 0.479 nan 8.240 nan 0.000 0.436 40 E N 0.695 120.873 120.200 -0.038 0.000 2.150 40 E HA 0.062 4.412 4.350 0.000 0.000 0.193 40 E C 2.034 178.598 176.600 -0.060 0.000 0.985 40 E CA 0.875 57.254 56.400 -0.035 0.000 0.814 40 E CB -0.279 29.407 29.700 -0.023 0.000 0.752 40 E HN 0.471 nan 8.360 nan 0.000 0.466 41 M N -0.176 119.360 119.600 -0.107 0.000 2.476 41 M HA -0.087 4.393 4.480 0.000 0.000 0.262 41 M C 1.846 178.053 176.300 -0.155 0.000 1.079 41 M CA 1.190 56.380 55.300 -0.183 0.000 1.104 41 M CB 0.020 32.445 32.600 -0.292 0.000 1.409 41 M HN 0.030 nan 8.290 nan 0.000 0.467 42 E N 1.154 121.309 120.200 -0.075 0.000 2.076 42 E HA -0.114 4.236 4.350 0.000 0.000 0.190 42 E C 1.606 178.192 176.600 -0.024 0.000 0.979 42 E CA 1.485 57.882 56.400 -0.006 0.000 0.807 42 E CB 0.079 29.847 29.700 0.114 0.000 0.761 42 E HN 0.331 nan 8.360 nan 0.000 0.454 43 K N 0.484 120.870 120.400 -0.024 0.000 1.973 43 K HA -0.126 4.194 4.320 0.000 0.000 0.212 43 K C 2.186 178.770 176.600 -0.027 0.000 1.047 43 K CA 1.713 57.987 56.287 -0.021 0.000 0.937 43 K CB -0.262 32.229 32.500 -0.015 0.000 0.721 43 K HN 0.141 nan 8.250 nan 0.000 0.440 44 E N 0.072 120.252 120.200 -0.034 0.000 2.501 44 E HA -0.100 4.250 4.350 0.000 0.000 0.203 44 E C 0.513 177.087 176.600 -0.043 0.000 1.072 44 E CA 0.460 56.842 56.400 -0.029 0.000 0.885 44 E CB -0.262 29.421 29.700 -0.029 0.000 0.813 44 E HN 0.548 nan 8.360 nan 0.000 0.556 45 G N 1.397 110.163 108.800 -0.057 0.000 2.323 45 G HA2 -0.364 3.597 3.960 0.000 0.000 0.292 45 G HA3 -0.364 3.597 3.960 0.000 0.000 0.292 45 G C 0.552 175.398 174.900 -0.091 0.000 1.040 45 G CA 0.860 45.922 45.100 -0.063 0.000 0.942 45 G HN 0.300 nan 8.290 nan 0.000 0.506 46 K N -1.494 118.805 120.400 -0.168 0.000 2.314 46 K HA 0.307 4.627 4.320 0.000 0.000 0.198 46 K C 0.834 177.252 176.600 -0.303 0.000 1.045 46 K CA 0.276 56.419 56.287 -0.240 0.000 0.988 46 K CB 0.473 32.700 32.500 -0.455 0.000 0.783 46 K HN 0.408 nan 8.250 nan 0.000 0.484 47 I N -0.252 120.157 120.570 -0.269 0.000 2.846 47 I HA 0.187 4.357 4.170 0.000 0.000 0.307 47 I C -1.026 175.059 176.117 -0.055 0.000 1.053 47 I CA -0.759 60.408 61.300 -0.222 0.000 1.050 47 I CB 2.383 40.229 38.000 -0.257 0.000 1.239 47 I HN -0.229 nan 8.210 nan 0.000 0.439 48 S N 4.126 119.817 115.700 -0.015 0.000 2.547 48 S HA 0.493 4.963 4.470 0.000 0.000 0.281 48 S C -0.739 173.764 174.600 -0.162 0.000 1.118 48 S CA -1.028 57.137 58.200 -0.058 0.000 0.947 48 S CB 1.783 64.935 63.200 -0.081 0.000 1.053 48 S HN 0.343 nan 8.310 nan 0.000 0.482 49 K N 2.180 122.388 120.400 -0.321 0.000 2.319 49 K HA 0.446 4.766 4.320 0.000 0.000 0.265 49 K C -0.097 176.294 176.600 -0.349 0.000 1.000 49 K CA 0.099 56.035 56.287 -0.585 0.000 0.943 49 K CB 0.257 32.434 32.500 -0.538 0.000 0.950 49 K HN 0.715 nan 8.250 nan 0.000 0.485 50 I N -2.766 117.597 120.570 -0.345 0.000 2.984 50 I HA 0.493 4.663 4.170 0.000 0.000 0.303 50 I C -0.192 175.810 176.117 -0.192 0.000 1.381 50 I CA -1.053 60.118 61.300 -0.215 0.000 0.988 50 I CB 1.980 39.878 38.000 -0.170 0.000 1.307 50 I HN 0.614 nan 8.210 nan 0.000 0.460 51 G N 2.183 110.901 108.800 -0.137 0.000 2.940 51 G HA2 0.593 4.553 3.960 0.000 0.000 0.164 51 G HA3 0.593 4.553 3.960 0.000 0.000 0.164 51 G C -2.278 172.571 174.900 -0.085 0.000 1.326 51 G CA -1.062 43.971 45.100 -0.111 0.000 1.020 51 G HN 0.486 nan 8.290 nan 0.000 0.586 52 P HA -0.047 nan 4.420 nan 0.000 0.216 52 P C 1.824 179.090 177.300 -0.057 0.000 1.153 52 P CA 1.540 64.605 63.100 -0.058 0.000 0.848 52 P CB 0.079 31.748 31.700 -0.052 0.000 0.787 53 E N 0.011 120.177 120.200 -0.057 0.000 2.236 53 E HA -0.252 4.098 4.350 0.000 0.000 0.205 53 E C 0.586 177.157 176.600 -0.048 0.000 1.028 53 E CA 1.375 57.743 56.400 -0.052 0.000 0.827 53 E CB -1.596 28.074 29.700 -0.051 0.000 0.735 53 E HN 0.240 nan 8.360 nan 0.000 0.470 54 N N 2.414 121.089 118.700 -0.042 0.000 2.439 54 N HA 0.064 4.804 4.740 0.000 0.000 0.243 54 N C -1.664 173.833 175.510 -0.021 0.000 1.088 54 N CA -1.782 51.265 53.050 -0.005 0.000 0.940 54 N CB 1.154 39.641 38.487 -0.000 0.000 1.180 54 N HN -0.029 nan 8.380 nan 0.000 0.505 55 P HA -0.089 nan 4.420 nan 0.000 0.231 55 P C -0.444 176.658 177.300 -0.330 0.000 1.158 55 P CA 0.822 63.761 63.100 -0.269 0.000 0.763 55 P CB 0.082 31.523 31.700 -0.430 0.000 0.805 56 Y N 0.160 120.461 120.300 0.002 0.000 2.519 56 Y HA 0.550 5.100 4.550 0.000 0.000 0.324 56 Y C 1.001 176.919 175.900 0.031 0.000 1.214 56 Y CA -0.596 57.525 58.100 0.035 0.000 1.260 56 Y CB 0.768 39.270 38.460 0.071 0.000 1.311 56 Y HN -0.138 nan 8.280 nan 0.000 0.505 57 N N -1.729 117.118 118.700 0.245 0.000 3.348 57 N HA 0.588 5.328 4.740 0.000 0.000 0.233 57 N C -2.046 173.546 175.510 0.136 0.000 1.440 57 N CA -0.500 52.642 53.050 0.155 0.000 0.887 57 N CB 1.857 40.398 38.487 0.088 0.000 1.410 57 N HN 0.613 nan 8.380 nan 0.000 0.502 58 T N 1.078 115.681 114.554 0.083 0.000 2.942 58 T HA 0.519 4.869 4.350 0.000 0.000 0.327 58 T C -3.057 171.566 174.700 -0.129 0.000 1.360 58 T CA -0.573 61.516 62.100 -0.018 0.000 1.055 58 T CB 2.325 71.148 68.868 -0.076 0.000 1.261 58 T HN 0.366 nan 8.240 nan 0.000 0.485 59 P HA 0.651 nan 4.420 nan 0.000 0.285 59 P C -1.169 175.824 177.300 -0.511 0.000 1.269 59 P CA -0.691 62.114 63.100 -0.492 0.000 0.844 59 P CB 1.393 32.519 31.700 -0.957 0.000 1.094 60 V N -0.775 118.849 119.914 -0.483 0.000 2.914 60 V HA 0.915 5.035 4.120 0.000 0.000 0.314 60 V C -0.820 175.171 176.094 -0.171 0.000 1.084 60 V CA -0.938 61.145 62.300 -0.362 0.000 0.963 60 V CB 1.510 33.028 31.823 -0.509 0.000 1.025 60 V HN 0.674 nan 8.190 nan 0.000 0.432 61 F N 0.527 120.323 119.950 -0.257 0.000 2.713 61 F HA 1.018 5.545 4.527 0.000 0.000 0.311 61 F C -0.623 175.145 175.800 -0.053 0.000 1.141 61 F CA -0.880 57.054 58.000 -0.111 0.000 0.939 61 F CB 0.963 40.010 39.000 0.079 0.000 1.325 61 F HN 1.014 nan 8.300 nan 0.000 0.453 62 A N 1.901 124.629 122.820 -0.154 0.000 2.401 62 A HA 0.883 5.203 4.320 0.000 0.000 0.310 62 A C -1.148 176.563 177.584 0.212 0.000 1.075 62 A CA -0.793 51.164 52.037 -0.133 0.000 0.746 62 A CB 1.434 20.391 19.000 -0.071 0.000 1.277 62 A HN 1.292 nan 8.150 nan 0.000 0.425 63 I N -1.002 119.698 120.570 0.216 0.000 2.418 63 I HA 0.531 4.701 4.170 0.000 0.000 0.287 63 I C -0.198 175.946 176.117 0.046 0.000 1.008 63 I CA -0.735 60.705 61.300 0.232 0.000 1.104 63 I CB 1.825 39.908 38.000 0.138 0.000 1.264 63 I HN 0.629 nan 8.210 nan 0.000 0.438 64 K N 6.966 127.069 120.400 -0.494 0.000 2.278 64 K HA 0.208 4.528 4.320 0.000 0.000 0.289 64 K C -0.307 176.020 176.600 -0.456 0.000 1.080 64 K CA -0.340 55.334 56.287 -1.023 0.000 0.934 64 K CB 0.452 31.878 32.500 -1.790 0.000 1.093 64 K HN 0.610 nan 8.250 nan 0.000 0.459 65 K N 3.685 123.912 120.400 -0.288 0.000 2.451 65 K HA -0.063 4.258 4.320 0.000 0.000 0.280 65 K C 0.633 177.118 176.600 -0.191 0.000 1.020 65 K CA 0.326 56.496 56.287 -0.196 0.000 1.008 65 K CB 0.748 33.149 32.500 -0.164 0.000 0.917 65 K HN 0.514 nan 8.250 nan 0.000 0.478 66 K N 1.551 121.870 120.400 -0.136 0.000 2.228 66 K HA -0.137 4.184 4.320 0.000 0.000 0.202 66 K C 1.453 178.021 176.600 -0.055 0.000 1.051 66 K CA 0.829 57.066 56.287 -0.084 0.000 0.960 66 K CB 0.069 32.548 32.500 -0.035 0.000 0.743 66 K HN 0.556 nan 8.250 nan 0.000 0.458 67 D N 0.805 121.144 120.400 -0.101 0.000 2.133 67 D HA -0.161 4.479 4.640 0.000 0.000 0.195 67 D C 1.388 177.616 176.300 -0.120 0.000 0.997 67 D CA 1.897 55.802 54.000 -0.159 0.000 0.840 67 D CB 0.112 40.743 40.800 -0.282 0.000 0.947 67 D HN 0.196 nan 8.370 nan 0.000 0.452 68 S N -3.254 112.373 115.700 -0.122 0.000 2.847 68 S HA 0.150 4.620 4.470 0.000 0.000 0.254 68 S C 0.449 174.993 174.600 -0.094 0.000 1.039 68 S CA 0.544 58.685 58.200 -0.098 0.000 1.113 68 S CB -0.023 63.114 63.200 -0.105 0.000 1.092 68 S HN 0.089 nan 8.310 nan 0.000 0.620 69 T N 1.583 116.061 114.554 -0.126 0.000 4.386 69 T HA -0.132 4.218 4.350 0.000 0.000 0.320 69 T C -0.398 174.194 174.700 -0.180 0.000 0.916 69 T CA 1.250 63.253 62.100 -0.161 0.000 2.028 69 T CB -1.412 67.400 68.868 -0.094 0.000 1.935 69 T HN 0.418 nan 8.240 nan 0.000 0.894 70 K N 0.323 120.627 120.400 -0.161 0.000 2.450 70 K HA 0.323 4.644 4.320 0.000 0.000 0.257 70 K C -0.125 176.440 176.600 -0.059 0.000 0.953 70 K CA -0.715 55.523 56.287 -0.081 0.000 0.844 70 K CB 0.930 33.417 32.500 -0.021 0.000 1.103 70 K HN 0.324 nan 8.250 nan 0.000 0.429 71 W N 2.136 123.418 121.300 -0.029 0.000 2.377 71 W HA -0.039 4.621 4.660 0.000 0.000 0.341 71 W C 1.125 177.612 176.519 -0.052 0.000 1.240 71 W CA 0.195 57.515 57.345 -0.040 0.000 1.311 71 W CB 0.337 29.775 29.460 -0.037 0.000 1.175 71 W HN 0.373 nan 8.180 nan 0.000 0.571 72 R N 3.425 124.063 120.500 0.231 0.000 2.532 72 R HA 0.280 4.620 4.340 0.000 0.000 0.297 72 R C -0.768 175.542 176.300 0.015 0.000 0.984 72 R CA -0.874 55.275 56.100 0.082 0.000 0.884 72 R CB 1.036 31.340 30.300 0.008 0.000 1.182 72 R HN 0.415 nan 8.270 nan 0.000 0.442 73 K N 4.001 124.386 120.400 -0.026 0.000 2.326 73 K HA 0.271 4.591 4.320 0.000 0.000 0.275 73 K C -1.007 175.467 176.600 -0.209 0.000 1.018 73 K CA -0.219 55.982 56.287 -0.143 0.000 0.962 73 K CB 0.592 33.015 32.500 -0.128 0.000 0.953 73 K HN 0.550 nan 8.250 nan 0.000 0.475 74 L N 4.726 125.699 121.223 -0.416 0.000 2.439 74 L HA 0.349 4.689 4.340 0.000 0.000 0.270 74 L C -1.273 175.328 176.870 -0.449 0.000 0.972 74 L CA -1.044 53.518 54.840 -0.464 0.000 0.836 74 L CB 2.107 43.688 42.059 -0.796 0.000 1.255 74 L HN 0.418 nan 8.230 nan 0.000 0.404 75 V N 2.374 122.096 119.914 -0.319 0.000 2.398 75 V HA 0.159 4.279 4.120 0.000 0.000 0.286 75 V C 0.047 175.952 176.094 -0.316 0.000 1.026 75 V CA -0.530 61.470 62.300 -0.499 0.000 0.868 75 V CB 1.823 33.101 31.823 -0.909 0.000 0.982 75 V HN 0.625 nan 8.190 nan 0.000 0.443 76 D N 3.819 124.106 120.400 -0.188 0.000 2.885 76 D HA 0.082 4.722 4.640 0.000 0.000 0.234 76 D C 0.678 176.956 176.300 -0.036 0.000 1.129 76 D CA -0.242 53.782 54.000 0.040 0.000 0.991 76 D CB -0.423 40.516 40.800 0.232 0.000 1.137 76 D HN 0.387 nan 8.370 nan 0.000 0.459 77 F N 0.565 120.562 119.950 0.080 0.000 2.699 77 F HA 0.075 4.602 4.527 0.000 0.000 0.299 77 F C 1.997 177.849 175.800 0.086 0.000 1.316 77 F CA 0.209 58.258 58.000 0.081 0.000 1.452 77 F CB -0.345 38.724 39.000 0.115 0.000 1.098 77 F HN 0.159 nan 8.300 nan 0.000 0.543 78 R N -0.184 120.421 120.500 0.175 0.000 2.092 78 R HA -0.126 4.214 4.340 0.000 0.000 0.231 78 R C 2.125 178.493 176.300 0.114 0.000 1.119 78 R CA 1.113 57.268 56.100 0.092 0.000 0.970 78 R CB -0.051 30.223 30.300 -0.043 0.000 0.864 78 R HN 0.213 nan 8.270 nan 0.000 0.440 79 E N 0.792 121.066 120.200 0.124 0.000 2.006 79 E HA -0.185 4.165 4.350 0.000 0.000 0.192 79 E C 1.968 178.666 176.600 0.163 0.000 0.993 79 E CA 0.789 57.260 56.400 0.118 0.000 0.808 79 E CB -0.596 29.170 29.700 0.110 0.000 0.764 79 E HN 0.086 nan 8.360 nan 0.000 0.449 80 L N 2.509 123.858 121.223 0.211 0.000 2.064 80 L HA -0.241 4.099 4.340 0.000 0.000 0.216 80 L C 1.673 178.732 176.870 0.316 0.000 1.077 80 L CA 1.832 56.802 54.840 0.217 0.000 0.766 80 L CB -1.024 41.187 42.059 0.253 0.000 0.890 80 L HN 0.077 nan 8.230 nan 0.000 0.435 81 N N -0.264 118.641 118.700 0.342 0.000 2.149 81 N HA -0.225 4.515 4.740 0.000 0.000 0.188 81 N C 1.894 177.635 175.510 0.385 0.000 1.019 81 N CA 1.512 54.746 53.050 0.306 0.000 0.857 81 N CB -0.125 38.440 38.487 0.130 0.000 0.997 81 N HN 0.493 nan 8.380 nan 0.000 0.426 82 K N 0.796 121.361 120.400 0.274 0.000 1.991 82 K HA -0.019 4.301 4.320 0.000 0.000 0.207 82 K C 1.981 178.690 176.600 0.182 0.000 1.045 82 K CA 0.686 57.113 56.287 0.234 0.000 0.937 82 K CB 0.131 32.712 32.500 0.136 0.000 0.720 82 K HN -0.016 nan 8.250 nan 0.000 0.438 83 R N 0.470 121.053 120.500 0.138 0.000 2.133 83 R HA -0.125 4.215 4.340 0.000 0.000 0.245 83 R C 1.333 177.683 176.300 0.082 0.000 1.137 83 R CA 1.743 57.889 56.100 0.075 0.000 0.947 83 R CB -1.733 28.581 30.300 0.023 0.000 0.865 83 R HN 0.415 nan 8.270 nan 0.000 0.437 84 T N -0.870 113.790 114.554 0.177 0.000 2.729 84 T HA 0.268 4.619 4.350 0.000 0.000 0.296 84 T C 0.487 175.285 174.700 0.164 0.000 0.928 84 T CA -0.416 61.788 62.100 0.174 0.000 1.045 84 T CB 1.700 70.770 68.868 0.337 0.000 0.902 84 T HN 0.283 nan 8.240 nan 0.000 0.500 85 Q N 1.690 121.462 119.800 -0.048 0.000 1.778 85 Q HA 0.040 4.380 4.340 0.000 0.000 0.170 85 Q C 0.038 175.788 176.000 -0.416 0.000 0.765 85 Q CA -0.164 55.395 55.803 -0.407 0.000 0.842 85 Q CB 0.646 29.069 28.738 -0.524 0.000 1.226 85 Q HN 0.726 nan 8.270 nan 0.000 0.387 86 D N 0.007 120.314 120.400 -0.155 0.000 2.323 86 D HA -0.017 4.623 4.640 0.000 0.000 0.209 86 D C 1.174 177.439 176.300 -0.058 0.000 0.973 86 D CA 0.299 54.229 54.000 -0.118 0.000 0.874 86 D CB 0.123 40.901 40.800 -0.037 0.000 0.930 86 D HN 0.194 nan 8.370 nan 0.000 0.521 87 F N 1.430 121.242 119.950 -0.231 0.000 1.988 87 F HA -0.192 4.335 4.527 0.000 0.000 0.296 87 F C 2.139 177.879 175.800 -0.100 0.000 1.178 87 F CA 1.465 59.380 58.000 -0.143 0.000 1.174 87 F CB -0.817 38.136 39.000 -0.077 0.000 0.963 87 F HN 0.151 nan 8.300 nan 0.000 0.489 88 W N 0.016 121.272 121.300 -0.074 0.000 3.047 88 W HA 0.118 4.778 4.660 0.000 0.000 0.250 88 W C 1.403 177.862 176.519 -0.099 0.000 1.314 88 W CA 0.894 58.129 57.345 -0.182 0.000 1.540 88 W CB -0.956 28.385 29.460 -0.199 0.000 1.127 88 W HN 0.336 nan 8.180 nan 0.000 0.679 89 E N 0.722 120.767 120.200 -0.259 0.000 2.288 89 E HA -0.052 4.298 4.350 0.000 0.000 0.200 89 E C 2.018 178.542 176.600 -0.127 0.000 0.880 89 E CA 0.399 56.690 56.400 -0.181 0.000 0.971 89 E CB 0.237 29.656 29.700 -0.468 0.000 0.954 89 E HN -0.030 nan 8.360 nan 0.000 0.489 90 V N 1.059 120.866 119.914 -0.178 0.000 2.391 90 V HA -0.094 4.026 4.120 0.000 0.000 0.237 90 V C 2.240 178.282 176.094 -0.086 0.000 1.046 90 V CA 1.330 63.561 62.300 -0.115 0.000 1.053 90 V CB -0.439 31.311 31.823 -0.122 0.000 0.704 90 V HN 0.188 nan 8.190 nan 0.000 0.475 91 Q N 0.042 119.783 119.800 -0.099 0.000 1.990 91 Q HA 0.037 4.377 4.340 0.000 0.000 0.200 91 Q C 0.734 176.661 176.000 -0.122 0.000 0.980 91 Q CA 1.262 57.008 55.803 -0.095 0.000 0.832 91 Q CB 0.034 28.721 28.738 -0.085 0.000 0.897 91 Q HN 0.482 nan 8.270 nan 0.000 0.427 92 L N 0.621 121.732 121.223 -0.185 0.000 2.839 92 L HA 0.435 4.775 4.340 0.000 0.000 0.259 92 L C 0.226 177.035 176.870 -0.102 0.000 1.369 92 L CA -0.907 53.825 54.840 -0.180 0.000 0.845 92 L CB 0.832 42.696 42.059 -0.324 0.000 1.181 92 L HN 0.017 nan 8.230 nan 0.000 0.529 93 G N 0.792 109.572 108.800 -0.034 0.000 2.491 93 G HA2 0.465 4.425 3.960 0.000 0.000 0.242 93 G HA3 0.465 4.425 3.960 0.000 0.000 0.242 93 G C -0.231 174.703 174.900 0.056 0.000 1.266 93 G CA -0.266 44.861 45.100 0.046 0.000 0.844 93 G HN 0.288 nan 8.290 nan 0.000 0.571 94 I N 2.940 123.573 120.570 0.105 0.000 2.328 94 I HA 0.169 4.339 4.170 0.000 0.000 0.287 94 I C -1.705 174.542 176.117 0.218 0.000 1.012 94 I CA -1.510 59.851 61.300 0.102 0.000 1.195 94 I CB 1.626 39.647 38.000 0.034 0.000 1.350 94 I HN 0.326 nan 8.210 nan 0.000 0.464 95 P HA -0.121 nan 4.420 nan 0.000 0.274 95 P C -0.884 176.651 177.300 0.391 0.000 1.224 95 P CA 0.415 63.659 63.100 0.239 0.000 0.803 95 P CB 0.317 32.109 31.700 0.154 0.000 0.876 96 H N -0.294 118.897 119.070 0.201 0.000 2.572 96 H HA 0.458 5.014 4.556 0.000 0.000 0.359 96 H C -2.310 173.026 175.328 0.013 0.000 1.134 96 H CA -2.127 53.974 56.048 0.087 0.000 1.187 96 H CB 0.814 30.574 29.762 -0.004 0.000 1.597 96 H HN 0.182 nan 8.280 nan 0.000 0.524 97 P HA 0.199 nan 4.420 nan 0.000 0.268 97 P C 0.301 177.447 177.300 -0.258 0.000 1.541 97 P CA 0.013 62.902 63.100 -0.351 0.000 1.093 97 P CB 0.653 32.138 31.700 -0.358 0.000 1.551 98 A N 3.771 126.579 122.820 -0.021 0.000 1.909 98 A HA -0.215 4.105 4.320 0.000 0.000 0.221 98 A C 2.019 179.595 177.584 -0.013 0.000 1.223 98 A CA 2.279 54.349 52.037 0.054 0.000 0.658 98 A CB -1.576 17.455 19.000 0.053 0.000 0.831 98 A HN 0.514 nan 8.150 nan 0.000 0.462 99 G N -1.373 107.400 108.800 -0.044 0.000 3.262 99 G HA2 0.305 4.266 3.960 0.000 0.000 0.228 99 G HA3 0.305 4.266 3.960 0.000 0.000 0.228 99 G C 1.071 175.917 174.900 -0.089 0.000 1.197 99 G CA 0.330 45.397 45.100 -0.054 0.000 0.819 99 G HN 0.466 nan 8.290 nan 0.000 0.531 100 L N 0.529 121.664 121.223 -0.147 0.000 2.093 100 L HA -0.055 4.285 4.340 0.000 0.000 0.208 100 L C 3.002 179.776 176.870 -0.160 0.000 1.085 100 L CA 1.717 56.465 54.840 -0.154 0.000 0.755 100 L CB -0.132 41.780 42.059 -0.245 0.000 0.904 100 L HN 0.390 nan 8.230 nan 0.000 0.435 101 K N -0.062 120.239 120.400 -0.165 0.000 2.103 101 K HA -0.246 4.074 4.320 0.000 0.000 0.207 101 K C 1.853 178.347 176.600 -0.177 0.000 1.048 101 K CA 1.591 57.764 56.287 -0.190 0.000 0.930 101 K CB -0.432 31.976 32.500 -0.153 0.000 0.716 101 K HN 0.279 nan 8.250 nan 0.000 0.444 102 K N 0.911 121.241 120.400 -0.116 0.000 2.281 102 K HA -0.021 4.299 4.320 0.000 0.000 0.203 102 K C 0.511 177.057 176.600 -0.090 0.000 1.046 102 K CA 0.745 56.980 56.287 -0.086 0.000 0.938 102 K CB 0.030 32.500 32.500 -0.051 0.000 0.737 102 K HN 0.059 nan 8.250 nan 0.000 0.458 103 K N 1.226 121.566 120.400 -0.101 0.000 2.187 103 K HA -0.030 4.290 4.320 0.000 0.000 0.247 103 K C 1.063 177.595 176.600 -0.114 0.000 1.019 103 K CA 0.468 56.707 56.287 -0.081 0.000 0.893 103 K CB 0.620 33.089 32.500 -0.052 0.000 1.025 103 K HN 0.137 nan 8.250 nan 0.000 0.500 104 K N -1.292 119.056 120.400 -0.087 0.000 2.354 104 K HA 0.144 4.464 4.320 0.000 0.000 0.194 104 K C 0.355 176.932 176.600 -0.039 0.000 1.045 104 K CA -0.110 56.118 56.287 -0.098 0.000 1.026 104 K CB 0.724 33.162 32.500 -0.103 0.000 0.866 104 K HN 0.162 nan 8.250 nan 0.000 0.530 105 S N 0.936 116.593 115.700 -0.072 0.000 2.720 105 S HA 0.358 4.828 4.470 0.000 0.000 0.278 105 S C -1.808 172.629 174.600 -0.272 0.000 1.172 105 S CA -0.719 57.408 58.200 -0.122 0.000 1.019 105 S CB 1.725 64.735 63.200 -0.318 0.000 1.049 105 S HN 0.163 nan 8.310 nan 0.000 0.483 106 V N 4.873 124.697 119.914 -0.150 0.000 2.735 106 V HA 0.887 5.007 4.120 0.000 0.000 0.310 106 V C -0.638 175.527 176.094 0.118 0.000 1.061 106 V CA 0.045 62.372 62.300 0.044 0.000 0.913 106 V CB 2.183 34.026 31.823 0.033 0.000 1.005 106 V HN 0.866 nan 8.190 nan 0.000 0.428 107 T N 5.139 119.843 114.554 0.249 0.000 2.924 107 T HA 0.663 5.013 4.350 0.000 0.000 0.291 107 T C -0.605 174.127 174.700 0.053 0.000 1.045 107 T CA -0.359 61.850 62.100 0.183 0.000 1.015 107 T CB 1.701 70.715 68.868 0.243 0.000 1.103 107 T HN 1.187 nan 8.240 nan 0.000 0.496 108 V N 0.633 120.517 119.914 -0.051 0.000 2.459 108 V HA 0.759 4.879 4.120 0.000 0.000 0.295 108 V C -1.155 174.807 176.094 -0.220 0.000 1.029 108 V CA -0.926 61.222 62.300 -0.254 0.000 0.874 108 V CB 1.101 32.742 31.823 -0.304 0.000 0.985 108 V HN 0.532 nan 8.190 nan 0.000 0.438 109 L N 3.644 124.717 121.223 -0.251 0.000 2.329 109 L HA 0.557 4.897 4.340 0.000 0.000 0.279 109 L C -0.198 176.537 176.870 -0.226 0.000 1.014 109 L CA -0.006 54.712 54.840 -0.202 0.000 0.814 109 L CB 1.376 43.332 42.059 -0.171 0.000 1.257 109 L HN 0.990 nan 8.230 nan 0.000 0.424 110 D N 2.059 122.338 120.400 -0.201 0.000 2.517 110 D HA 0.108 4.749 4.640 0.000 0.000 0.220 110 D C 0.568 176.746 176.300 -0.203 0.000 1.158 110 D CA -0.222 53.662 54.000 -0.194 0.000 0.992 110 D CB 0.398 41.093 40.800 -0.175 0.000 1.058 110 D HN 0.256 nan 8.370 nan 0.000 0.516 111 V N 2.451 122.222 119.914 -0.238 0.000 3.099 111 V HA 0.448 4.568 4.120 0.000 0.000 0.387 111 V C 1.480 177.307 176.094 -0.445 0.000 1.358 111 V CA 0.131 62.241 62.300 -0.316 0.000 1.528 111 V CB -0.005 31.617 31.823 -0.336 0.000 1.342 111 V HN 0.383 nan 8.190 nan 0.000 0.513 112 G N 1.083 109.684 108.800 -0.332 0.000 2.404 112 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 112 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 112 G C 1.069 175.616 174.900 -0.589 0.000 1.174 112 G CA 0.986 45.883 45.100 -0.338 0.000 0.780 112 G HN 0.578 nan 8.290 nan 0.000 0.537 113 D N 1.416 121.483 120.400 -0.556 0.000 2.182 113 D HA -0.138 4.502 4.640 0.000 0.000 0.201 113 D C 2.751 178.760 176.300 -0.485 0.000 0.986 113 D CA 1.071 54.709 54.000 -0.603 0.000 0.847 113 D CB -0.238 40.428 40.800 -0.225 0.000 0.942 113 D HN 0.328 nan 8.370 nan 0.000 0.467 114 A N 0.583 123.064 122.820 -0.566 0.000 2.104 114 A HA -0.241 4.079 4.320 0.000 0.000 0.223 114 A C 1.648 178.809 177.584 -0.705 0.000 1.164 114 A CA 1.306 52.954 52.037 -0.649 0.000 0.659 114 A CB -0.804 17.577 19.000 -1.032 0.000 0.808 114 A HN 0.264 nan 8.150 nan 0.000 0.465 115 Y N -1.996 118.014 120.300 -0.483 0.000 2.397 115 Y HA 0.090 4.640 4.550 0.000 0.000 0.292 115 Y C 1.375 177.371 175.900 0.159 0.000 1.115 115 Y CA -0.014 57.960 58.100 -0.210 0.000 1.208 115 Y CB -0.493 37.842 38.460 -0.208 0.000 1.046 115 Y HN 0.318 nan 8.280 nan 0.000 0.552 116 F N 0.237 120.310 119.950 0.205 0.000 2.753 116 F HA -0.022 4.505 4.527 0.000 0.000 0.299 116 F C 1.429 177.323 175.800 0.156 0.000 1.265 116 F CA 0.254 58.360 58.000 0.176 0.000 1.453 116 F CB -1.443 37.629 39.000 0.120 0.000 1.118 116 F HN 0.023 nan 8.300 nan 0.000 0.579 117 S N -2.092 113.826 115.700 0.363 0.000 2.754 117 S HA 0.464 4.935 4.470 0.000 0.000 0.247 117 S C -0.221 174.551 174.600 0.286 0.000 1.031 117 S CA -0.335 58.035 58.200 0.283 0.000 1.014 117 S CB -0.169 63.188 63.200 0.261 0.000 0.918 117 S HN -0.126 nan 8.310 nan 0.000 0.519 118 V N 3.725 123.831 119.914 0.319 0.000 2.623 118 V HA 0.522 4.642 4.120 0.000 0.000 0.304 118 V C -2.652 173.592 176.094 0.250 0.000 1.054 118 V CA -2.096 60.377 62.300 0.288 0.000 0.882 118 V CB 2.393 34.435 31.823 0.366 0.000 1.002 118 V HN 0.172 nan 8.190 nan 0.000 0.424 119 P HA 0.114 nan 4.420 nan 0.000 0.271 119 P C -0.556 176.845 177.300 0.168 0.000 1.226 119 P CA -0.205 62.990 63.100 0.157 0.000 0.765 119 P CB 1.360 33.130 31.700 0.118 0.000 0.835 120 L N 3.826 125.147 121.223 0.164 0.000 2.416 120 L HA 0.210 4.551 4.340 0.000 0.000 0.272 120 L C 0.401 177.346 176.870 0.124 0.000 1.161 120 L CA -0.081 54.852 54.840 0.156 0.000 0.845 120 L CB -0.482 41.664 42.059 0.146 0.000 1.119 120 L HN 0.336 nan 8.230 nan 0.000 0.464 121 D N 3.257 123.731 120.400 0.122 0.000 2.586 121 D HA -0.106 4.534 4.640 0.000 0.000 0.234 121 D C 1.043 177.403 176.300 0.100 0.000 1.132 121 D CA 0.417 54.480 54.000 0.104 0.000 0.860 121 D CB 0.783 41.628 40.800 0.074 0.000 1.159 121 D HN 0.610 nan 8.370 nan 0.000 0.490 122 E N 3.172 123.412 120.200 0.066 0.000 2.045 122 E HA -0.243 4.107 4.350 0.000 0.000 0.212 122 E C 1.324 177.928 176.600 0.007 0.000 1.039 122 E CA 1.754 58.174 56.400 0.033 0.000 0.860 122 E CB -0.154 29.561 29.700 0.025 0.000 0.776 122 E HN 0.687 nan 8.360 nan 0.000 0.467 123 D N -0.326 120.086 120.400 0.020 0.000 2.117 123 D HA -0.160 4.480 4.640 0.000 0.000 0.197 123 D C 1.878 178.125 176.300 -0.087 0.000 0.987 123 D CA 0.555 54.541 54.000 -0.025 0.000 0.829 123 D CB -0.578 40.236 40.800 0.024 0.000 0.961 123 D HN 0.163 nan 8.370 nan 0.000 0.460 124 F N 1.971 121.850 119.950 -0.118 0.000 2.664 124 F HA -0.065 4.462 4.527 0.000 0.000 0.297 124 F C 1.972 177.645 175.800 -0.212 0.000 1.164 124 F CA 0.594 58.543 58.000 -0.085 0.000 1.472 124 F CB 0.086 39.065 39.000 -0.035 0.000 1.108 124 F HN -0.204 nan 8.300 nan 0.000 0.596 125 R N 0.628 120.971 120.500 -0.261 0.000 2.193 125 R HA -0.091 4.249 4.340 0.000 0.000 0.213 125 R C 2.120 178.191 176.300 -0.382 0.000 1.055 125 R CA 1.239 57.173 56.100 -0.276 0.000 0.995 125 R CB -0.290 29.944 30.300 -0.111 0.000 0.893 125 R HN 0.408 nan 8.270 nan 0.000 0.459 126 K N -0.036 120.028 120.400 -0.561 0.000 2.209 126 K HA -0.153 4.167 4.320 0.000 0.000 0.204 126 K C 1.170 177.460 176.600 -0.517 0.000 1.048 126 K CA 1.387 57.380 56.287 -0.491 0.000 0.940 126 K CB -0.346 31.828 32.500 -0.542 0.000 0.729 126 K HN 0.138 nan 8.250 nan 0.000 0.451 127 Y N 2.674 122.586 120.300 -0.646 0.000 2.242 127 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 127 Y C 2.669 178.356 175.900 -0.355 0.000 1.137 127 Y CA 1.372 59.041 58.100 -0.718 0.000 1.181 127 Y CB -1.115 36.702 38.460 -1.072 0.000 0.989 127 Y HN 0.302 nan 8.280 nan 0.000 0.527 128 T N -1.349 113.100 114.554 -0.174 0.000 3.361 128 T HA 0.425 4.775 4.350 0.000 0.000 0.251 128 T C 0.742 175.650 174.700 0.347 0.000 1.131 128 T CA 0.040 62.219 62.100 0.132 0.000 1.001 128 T CB -0.983 67.891 68.868 0.009 0.000 1.003 128 T HN 0.246 nan 8.240 nan 0.000 0.558 129 A N 1.475 124.405 122.820 0.183 0.000 2.445 129 A HA 0.588 4.908 4.320 0.000 0.000 0.242 129 A C -0.029 177.701 177.584 0.244 0.000 1.075 129 A CA -0.586 51.535 52.037 0.139 0.000 0.777 129 A CB -0.194 18.837 19.000 0.052 0.000 1.013 129 A HN 0.808 nan 8.150 nan 0.000 0.493 130 F N -1.223 118.781 119.950 0.091 0.000 2.715 130 F HA 0.867 5.394 4.527 0.000 0.000 0.318 130 F C -0.282 175.537 175.800 0.033 0.000 1.141 130 F CA -0.767 57.242 58.000 0.016 0.000 0.950 130 F CB 1.217 40.192 39.000 -0.043 0.000 1.374 130 F HN 0.468 nan 8.300 nan 0.000 0.477 131 T N 1.330 116.052 114.554 0.280 0.000 2.883 131 T HA 0.662 5.012 4.350 0.000 0.000 0.296 131 T C -1.137 173.668 174.700 0.174 0.000 1.117 131 T CA -0.663 61.524 62.100 0.145 0.000 1.006 131 T CB 2.066 70.962 68.868 0.047 0.000 1.191 131 T HN 0.599 nan 8.240 nan 0.000 0.508 132 I N 2.566 123.206 120.570 0.117 0.000 2.439 132 I HA 0.333 4.503 4.170 0.000 0.000 0.285 132 I C -2.468 173.667 176.117 0.030 0.000 1.021 132 I CA -2.450 58.897 61.300 0.078 0.000 1.091 132 I CB 2.123 40.186 38.000 0.105 0.000 1.242 132 I HN 0.339 nan 8.210 nan 0.000 0.439 133 P HA 0.052 nan 4.420 nan 0.000 0.270 133 P C -0.688 176.611 177.300 -0.002 0.000 1.227 133 P CA -0.175 62.924 63.100 -0.000 0.000 0.788 133 P CB 0.551 32.249 31.700 -0.004 0.000 0.926 134 S N 0.445 116.143 115.700 -0.003 0.000 2.571 134 S HA 0.570 5.040 4.470 0.000 0.000 0.284 134 S C -0.184 174.413 174.600 -0.006 0.000 1.128 134 S CA -0.988 57.208 58.200 -0.007 0.000 0.970 134 S CB 0.048 63.245 63.200 -0.006 0.000 1.039 134 S HN 0.318 nan 8.310 nan 0.000 0.485 135 I N 1.301 121.865 120.570 -0.009 0.000 2.906 135 I HA 0.275 4.445 4.170 0.000 0.000 0.302 135 I C 1.012 177.126 176.117 -0.005 0.000 1.220 135 I CA 0.548 61.844 61.300 -0.007 0.000 1.441 135 I CB -1.072 36.923 38.000 -0.008 0.000 1.336 135 I HN 1.045 nan 8.210 nan 0.000 0.565 136 N N 3.367 122.066 118.700 -0.003 0.000 2.732 136 N HA -0.321 4.419 4.740 0.000 0.000 0.250 136 N C -0.182 175.326 175.510 -0.002 0.000 1.097 136 N CA 1.327 54.376 53.050 -0.002 0.000 0.812 136 N CB -1.214 37.272 38.487 -0.002 0.000 1.148 136 N HN 0.885 nan 8.380 nan 0.000 0.572 137 N N -0.518 118.181 118.700 -0.002 0.000 2.671 137 N HA -0.236 4.504 4.740 0.000 0.000 0.261 137 N C 0.612 176.118 175.510 -0.005 0.000 1.053 137 N CA 1.264 54.312 53.050 -0.003 0.000 0.732 137 N CB -0.921 37.565 38.487 -0.002 0.000 0.887 137 N HN 0.832 nan 8.380 nan 0.000 0.546 138 E N -0.506 119.690 120.200 -0.007 0.000 2.158 138 E HA -0.061 4.289 4.350 0.000 0.000 0.191 138 E C 0.716 177.310 176.600 -0.010 0.000 0.982 138 E CA 1.291 57.686 56.400 -0.008 0.000 0.823 138 E CB 0.373 30.068 29.700 -0.008 0.000 0.766 138 E HN 0.573 nan 8.360 nan 0.000 0.468 139 T N -2.196 112.352 114.554 -0.011 0.000 2.841 139 T HA 0.513 4.863 4.350 0.000 0.000 0.296 139 T C -2.786 171.906 174.700 -0.014 0.000 1.166 139 T CA -1.864 60.227 62.100 -0.014 0.000 1.007 139 T CB 1.546 70.405 68.868 -0.016 0.000 1.253 139 T HN -0.225 nan 8.240 nan 0.000 0.511 140 P HA 0.419 nan 4.420 nan 0.000 0.275 140 P C 0.480 177.769 177.300 -0.018 0.000 1.270 140 P CA -0.220 62.868 63.100 -0.020 0.000 0.791 140 P CB -0.142 31.541 31.700 -0.028 0.000 1.089 141 G N -0.259 108.530 108.800 -0.017 0.000 2.599 141 G HA2 0.430 4.390 3.960 0.000 0.000 0.264 141 G HA3 0.430 4.390 3.960 0.000 0.000 0.264 141 G C -0.756 174.132 174.900 -0.019 0.000 1.200 141 G CA -0.295 44.800 45.100 -0.008 0.000 0.896 141 G HN 0.324 nan 8.290 nan 0.000 0.536 142 I N 1.173 121.748 120.570 0.008 0.000 2.405 142 I HA 0.313 4.483 4.170 0.000 0.000 0.280 142 I C 0.514 176.627 176.117 -0.006 0.000 1.027 142 I CA -0.536 60.758 61.300 -0.011 0.000 1.161 142 I CB 0.793 38.843 38.000 0.083 0.000 1.300 142 I HN 0.441 nan 8.210 nan 0.000 0.463 143 R N 5.421 125.833 120.500 -0.147 0.000 2.528 143 R HA 0.719 5.059 4.340 0.000 0.000 0.271 143 R C -1.206 174.873 176.300 -0.369 0.000 1.056 143 R CA -0.458 55.529 56.100 -0.189 0.000 1.117 143 R CB 1.224 31.426 30.300 -0.162 0.000 1.085 143 R HN 0.387 nan 8.270 nan 0.000 0.530 144 Y N -1.050 118.873 120.300 -0.627 0.000 2.689 144 Y HA 0.187 4.737 4.550 0.000 0.000 0.333 144 Y C -0.705 174.853 175.900 -0.570 0.000 1.208 144 Y CA -1.109 56.618 58.100 -0.623 0.000 1.055 144 Y CB 2.297 40.260 38.460 -0.829 0.000 1.304 144 Y HN 0.563 nan 8.280 nan 0.000 0.455 145 Q N -0.527 119.205 119.800 -0.112 0.000 2.534 145 Q HA 0.535 4.875 4.340 0.000 0.000 0.290 145 Q C -2.175 173.869 176.000 0.074 0.000 0.991 145 Q CA -1.205 54.621 55.803 0.040 0.000 0.783 145 Q CB 2.192 30.925 28.738 -0.007 0.000 1.470 145 Q HN 0.540 nan 8.270 nan 0.000 0.406 146 Y N 1.007 121.341 120.300 0.057 0.000 2.304 146 Y HA 0.275 4.825 4.550 0.000 0.000 0.327 146 Y C 0.866 176.766 175.900 0.000 0.000 1.209 146 Y CA -0.043 58.086 58.100 0.048 0.000 1.299 146 Y CB 0.911 39.409 38.460 0.063 0.000 1.249 146 Y HN 0.727 nan 8.280 nan 0.000 0.519 147 N N 0.398 119.143 118.700 0.075 0.000 2.239 147 N HA 0.067 4.807 4.740 0.000 0.000 0.208 147 N C -0.686 174.895 175.510 0.118 0.000 1.200 147 N CA 0.318 53.405 53.050 0.062 0.000 0.895 147 N CB 1.462 39.953 38.487 0.008 0.000 1.085 147 N HN 0.361 nan 8.380 nan 0.000 0.500 148 V N 0.989 121.011 119.914 0.180 0.000 3.046 148 V HA 0.451 4.571 4.120 0.000 0.000 0.316 148 V C -0.422 175.889 176.094 0.363 0.000 1.104 148 V CA -0.875 61.578 62.300 0.256 0.000 1.006 148 V CB 1.941 33.916 31.823 0.253 0.000 1.058 148 V HN -0.055 nan 8.190 nan 0.000 0.440 149 L N 5.434 126.876 121.223 0.365 0.000 2.615 149 L HA 0.195 4.536 4.340 0.000 0.000 0.284 149 L C -1.963 175.140 176.870 0.388 0.000 1.237 149 L CA -0.722 54.320 54.840 0.336 0.000 0.905 149 L CB 0.183 42.440 42.059 0.331 0.000 1.149 149 L HN 0.602 nan 8.230 nan 0.000 0.499 150 P HA 0.142 nan 4.420 nan 0.000 0.282 150 P C -1.330 175.977 177.300 0.011 0.000 1.259 150 P CA -0.734 62.320 63.100 -0.077 0.000 0.826 150 P CB 0.940 32.115 31.700 -0.876 0.000 1.064 151 Q N 0.293 120.191 119.800 0.164 0.000 2.295 151 Q HA 0.418 4.758 4.340 0.000 0.000 0.259 151 Q C 0.899 177.002 176.000 0.171 0.000 0.976 151 Q CA 0.238 56.135 55.803 0.156 0.000 0.923 151 Q CB 0.471 29.354 28.738 0.241 0.000 1.185 151 Q HN 0.902 nan 8.270 nan 0.000 0.410 152 G N 2.885 111.744 108.800 0.099 0.000 2.132 152 G HA2 -0.240 3.721 3.960 0.000 0.000 0.234 152 G HA3 -0.240 3.721 3.960 0.000 0.000 0.234 152 G C -0.878 174.137 174.900 0.192 0.000 0.989 152 G CA -0.126 45.070 45.100 0.160 0.000 0.676 152 G HN 0.668 nan 8.290 nan 0.000 0.522 153 W N 2.002 123.191 121.300 -0.186 0.000 2.329 153 W HA 0.712 5.372 4.660 0.000 0.000 0.312 153 W C 0.898 177.222 176.519 -0.324 0.000 1.054 153 W CA -1.568 55.594 57.345 -0.306 0.000 1.245 153 W CB 0.802 29.923 29.460 -0.564 0.000 1.255 153 W HN -0.096 nan 8.180 nan 0.000 0.436 154 K N 3.137 123.002 120.400 -0.891 0.000 2.318 154 K HA -0.208 4.112 4.320 0.000 0.000 0.204 154 K C 1.804 177.716 176.600 -1.147 0.000 1.044 154 K CA 1.759 57.327 56.287 -1.199 0.000 0.932 154 K CB -0.739 30.609 32.500 -1.920 0.000 0.734 154 K HN 0.834 nan 8.250 nan 0.000 0.473 155 G N 0.334 107.943 108.800 -1.986 0.000 2.408 155 G HA2 -0.171 3.790 3.960 0.000 0.000 0.215 155 G HA3 -0.171 3.790 3.960 0.000 0.000 0.215 155 G C 1.663 176.181 174.900 -0.636 0.000 1.156 155 G CA 0.653 44.824 45.100 -1.548 0.000 0.793 155 G HN 0.232 nan 8.290 nan 0.000 0.535 156 S N 1.955 117.357 115.700 -0.497 0.000 2.392 156 S HA -0.137 4.333 4.470 0.000 0.000 0.225 156 S C 0.421 174.924 174.600 -0.162 0.000 1.041 156 S CA 1.873 59.887 58.200 -0.311 0.000 1.100 156 S CB -1.159 61.450 63.200 -0.984 0.000 1.029 156 S HN 0.411 nan 8.310 nan 0.000 0.424 157 P HA -0.162 nan 4.420 nan 0.000 0.217 157 P C 1.184 178.507 177.300 0.039 0.000 1.148 157 P CA 1.861 65.023 63.100 0.104 0.000 0.834 157 P CB -0.140 31.529 31.700 -0.053 0.000 0.783 158 A N -0.271 122.475 122.820 -0.125 0.000 1.898 158 A HA -0.100 4.220 4.320 0.000 0.000 0.216 158 A C 2.403 179.888 177.584 -0.166 0.000 1.181 158 A CA 1.282 53.198 52.037 -0.202 0.000 0.620 158 A CB -1.336 17.412 19.000 -0.420 0.000 0.819 158 A HN 0.149 nan 8.150 nan 0.000 0.442 159 I N -2.343 118.188 120.570 -0.065 0.000 2.233 159 I HA -0.133 4.037 4.170 0.000 0.000 0.243 159 I C 2.300 178.502 176.117 0.142 0.000 1.093 159 I CA 1.284 62.619 61.300 0.059 0.000 1.380 159 I CB -0.325 37.813 38.000 0.230 0.000 1.067 159 I HN 0.379 nan 8.210 nan 0.000 0.413 160 F N 1.852 121.873 119.950 0.118 0.000 2.365 160 F HA -0.213 4.314 4.527 0.000 0.000 0.300 160 F C 2.661 178.486 175.800 0.041 0.000 1.090 160 F CA 1.273 59.357 58.000 0.140 0.000 1.408 160 F CB -0.303 38.886 39.000 0.314 0.000 1.060 160 F HN 0.105 nan 8.300 nan 0.000 0.534 161 Q N -0.478 119.413 119.800 0.152 0.000 2.344 161 Q HA -0.277 4.063 4.340 0.000 0.000 0.212 161 Q C 2.081 178.028 176.000 -0.089 0.000 0.991 161 Q CA 1.921 57.744 55.803 0.033 0.000 0.897 161 Q CB -0.425 28.312 28.738 -0.002 0.000 0.915 161 Q HN 0.438 nan 8.270 nan 0.000 0.438 162 S N 0.006 115.620 115.700 -0.143 0.000 2.335 162 S HA -0.128 4.342 4.470 0.000 0.000 0.217 162 S C 2.006 176.460 174.600 -0.244 0.000 1.032 162 S CA 1.400 59.508 58.200 -0.153 0.000 0.985 162 S CB -0.335 62.794 63.200 -0.117 0.000 0.896 162 S HN 0.745 nan 8.310 nan 0.000 0.445 163 S N 1.019 116.463 115.700 -0.427 0.000 2.399 163 S HA -0.139 4.331 4.470 0.000 0.000 0.231 163 S C 1.847 176.118 174.600 -0.549 0.000 1.022 163 S CA 1.423 59.309 58.200 -0.523 0.000 0.983 163 S CB -0.570 62.186 63.200 -0.740 0.000 0.803 163 S HN 0.471 nan 8.310 nan 0.000 0.480 164 M N 2.402 121.670 119.600 -0.555 0.000 2.132 164 M HA 0.018 4.499 4.480 0.000 0.000 0.263 164 M C 2.289 178.490 176.300 -0.164 0.000 1.065 164 M CA 1.965 57.164 55.300 -0.169 0.000 1.122 164 M CB -1.486 31.200 32.600 0.144 0.000 1.365 164 M HN 0.347 nan 8.290 nan 0.000 0.411 165 T N -0.160 114.308 114.554 -0.144 0.000 2.915 165 T HA -0.121 4.229 4.350 0.000 0.000 0.269 165 T C 1.915 176.543 174.700 -0.121 0.000 1.071 165 T CA 1.435 63.472 62.100 -0.104 0.000 1.132 165 T CB -0.096 68.730 68.868 -0.070 0.000 0.878 165 T HN 0.424 nan 8.240 nan 0.000 0.479 166 K N 0.280 120.584 120.400 -0.160 0.000 2.005 166 K HA 0.106 4.427 4.320 0.000 0.000 0.206 166 K C 2.206 178.639 176.600 -0.278 0.000 1.044 166 K CA 1.107 57.314 56.287 -0.133 0.000 0.942 166 K CB -0.265 32.187 32.500 -0.079 0.000 0.727 166 K HN 0.366 nan 8.250 nan 0.000 0.439 167 I N 1.602 121.837 120.570 -0.558 0.000 2.381 167 I HA -0.297 3.873 4.170 0.000 0.000 0.255 167 I C 1.757 177.595 176.117 -0.465 0.000 1.140 167 I CA 1.248 61.892 61.300 -1.093 0.000 1.404 167 I CB -0.196 37.202 38.000 -1.003 0.000 1.075 167 I HN 0.202 nan 8.210 nan 0.000 0.433 168 L N -0.667 120.402 121.223 -0.257 0.000 2.616 168 L HA 0.061 4.401 4.340 0.000 0.000 0.229 168 L C 2.131 178.951 176.870 -0.083 0.000 1.110 168 L CA -0.026 54.716 54.840 -0.164 0.000 0.884 168 L CB -0.217 41.745 42.059 -0.163 0.000 1.115 168 L HN 0.037 nan 8.230 nan 0.000 0.481 169 E N 1.301 121.469 120.200 -0.053 0.000 2.097 169 E HA -0.179 4.171 4.350 0.000 0.000 0.196 169 E C -0.649 175.973 176.600 0.037 0.000 1.000 169 E CA 1.889 58.291 56.400 0.003 0.000 0.804 169 E CB -0.914 28.800 29.700 0.023 0.000 0.740 169 E HN 0.329 nan 8.360 nan 0.000 0.454 170 P HA -0.089 nan 4.420 nan 0.000 0.212 170 P C 1.261 178.565 177.300 0.006 0.000 1.180 170 P CA 0.894 64.050 63.100 0.094 0.000 0.902 170 P CB -0.259 31.606 31.700 0.276 0.000 0.778 171 F N 0.976 120.727 119.950 -0.332 0.000 2.111 171 F HA -0.292 4.235 4.527 0.000 0.000 0.300 171 F C 1.944 177.640 175.800 -0.173 0.000 1.088 171 F CA 1.713 59.498 58.000 -0.358 0.000 1.243 171 F CB -0.152 38.496 39.000 -0.588 0.000 0.996 171 F HN -0.184 nan 8.300 nan 0.000 0.483 172 K N -0.232 120.269 120.400 0.169 0.000 2.103 172 K HA -0.178 4.142 4.320 0.000 0.000 0.204 172 K C 2.046 178.679 176.600 0.056 0.000 1.052 172 K CA 1.262 57.620 56.287 0.119 0.000 0.945 172 K CB -0.152 32.381 32.500 0.055 0.000 0.722 172 K HN 0.215 nan 8.250 nan 0.000 0.443 173 K N 0.727 121.145 120.400 0.030 0.000 2.103 173 K HA -0.098 4.222 4.320 0.000 0.000 0.204 173 K C 2.064 178.659 176.600 -0.008 0.000 1.052 173 K CA 0.996 57.292 56.287 0.015 0.000 0.945 173 K CB 0.291 32.803 32.500 0.020 0.000 0.722 173 K HN -0.048 nan 8.250 nan 0.000 0.443 174 Q N 0.095 119.871 119.800 -0.040 0.000 2.311 174 Q HA -0.008 4.332 4.340 0.000 0.000 0.203 174 Q C 0.009 175.949 176.000 -0.101 0.000 0.954 174 Q CA 0.971 56.725 55.803 -0.082 0.000 0.885 174 Q CB 0.218 28.875 28.738 -0.135 0.000 0.963 174 Q HN 0.273 nan 8.270 nan 0.000 0.471 175 N N 0.718 119.369 118.700 -0.082 0.000 2.813 175 N HA 0.109 4.849 4.740 0.000 0.000 0.282 175 N C -1.969 173.564 175.510 0.039 0.000 1.748 175 N CA -0.999 52.027 53.050 -0.039 0.000 0.860 175 N CB 1.266 39.713 38.487 -0.067 0.000 1.204 175 N HN -0.076 nan 8.380 nan 0.000 0.490 176 P HA -0.154 nan 4.420 nan 0.000 0.219 176 P C 0.263 177.586 177.300 0.039 0.000 1.146 176 P CA 1.209 64.328 63.100 0.031 0.000 0.808 176 P CB 0.534 32.244 31.700 0.018 0.000 0.779 177 D N 0.499 120.922 120.400 0.039 0.000 2.084 177 D HA -0.028 4.612 4.640 0.000 0.000 0.194 177 D C 1.291 177.626 176.300 0.059 0.000 0.990 177 D CA 0.528 54.554 54.000 0.043 0.000 0.826 177 D CB -0.741 40.084 40.800 0.040 0.000 0.971 177 D HN 0.233 nan 8.370 nan 0.000 0.453 178 I N 1.081 121.703 120.570 0.088 0.000 2.880 178 I HA -0.110 4.060 4.170 0.000 0.000 0.296 178 I C 0.089 176.249 176.117 0.072 0.000 1.220 178 I CA 0.127 61.488 61.300 0.102 0.000 1.435 178 I CB 0.630 38.725 38.000 0.159 0.000 1.339 178 I HN -0.280 nan 8.210 nan 0.000 0.583 179 V N 7.575 127.524 119.914 0.057 0.000 2.495 179 V HA 0.480 4.600 4.120 0.000 0.000 0.298 179 V C -0.101 176.018 176.094 0.043 0.000 1.031 179 V CA -0.501 61.822 62.300 0.038 0.000 0.871 179 V CB 1.771 33.605 31.823 0.019 0.000 0.988 179 V HN 0.425 nan 8.190 nan 0.000 0.432 180 I N 4.929 125.521 120.570 0.037 0.000 2.447 180 I HA 0.485 4.655 4.170 0.000 0.000 0.287 180 I C -1.327 174.869 176.117 0.131 0.000 1.023 180 I CA -0.634 60.693 61.300 0.045 0.000 1.083 180 I CB 1.791 39.757 38.000 -0.057 0.000 1.245 180 I HN 0.628 nan 8.210 nan 0.000 0.434 181 Y N 5.845 126.176 120.300 0.053 0.000 2.499 181 Y HA 0.495 5.045 4.550 0.000 0.000 0.347 181 Y C -0.906 175.111 175.900 0.196 0.000 0.987 181 Y CA -0.672 57.486 58.100 0.095 0.000 1.044 181 Y CB 1.871 40.370 38.460 0.065 0.000 1.245 181 Y HN 0.523 nan 8.280 nan 0.000 0.461 182 Q N 4.811 124.274 119.800 -0.562 0.000 2.330 182 Q HA 0.322 4.662 4.340 0.000 0.000 0.269 182 Q C -2.370 173.371 176.000 -0.430 0.000 1.022 182 Q CA -0.894 54.714 55.803 -0.325 0.000 0.796 182 Q CB 1.609 30.232 28.738 -0.191 0.000 1.271 182 Q HN 0.786 nan 8.270 nan 0.000 0.450 183 Y N 6.934 127.182 120.300 -0.086 0.000 2.402 183 Y HA 0.301 4.851 4.550 0.000 0.000 0.325 183 Y C 0.167 176.155 175.900 0.147 0.000 1.009 183 Y CA -0.259 57.890 58.100 0.082 0.000 1.278 183 Y CB 0.458 39.172 38.460 0.423 0.000 1.105 183 Y HN 0.965 nan 8.280 nan 0.000 0.476 184 M N 0.971 120.394 119.600 -0.294 0.000 7.319 184 M HA -0.415 4.065 4.480 0.000 0.000 0.305 184 M C 0.260 176.596 176.300 0.060 0.000 0.480 184 M CA 2.084 57.275 55.300 -0.182 0.000 1.311 184 M CB -1.007 31.467 32.600 -0.210 0.000 0.421 184 M HN 0.509 nan 8.290 nan 0.000 0.673 185 D N 1.534 121.995 120.400 0.102 0.000 2.378 185 D HA 0.113 4.753 4.640 0.000 0.000 0.227 185 D C -0.134 176.145 176.300 -0.035 0.000 1.012 185 D CA 0.874 54.927 54.000 0.088 0.000 0.905 185 D CB -0.173 40.658 40.800 0.051 0.000 0.895 185 D HN 0.310 nan 8.370 nan 0.000 0.532 186 D N -0.072 120.323 120.400 -0.008 0.000 2.423 186 D HA 0.381 5.021 4.640 0.000 0.000 0.235 186 D C -0.634 175.556 176.300 -0.183 0.000 1.011 186 D CA -0.689 53.223 54.000 -0.147 0.000 0.963 186 D CB 2.242 42.899 40.800 -0.238 0.000 1.349 186 D HN -0.165 nan 8.370 nan 0.000 0.508 187 L N 1.453 122.499 121.223 -0.294 0.000 2.343 187 L HA 0.307 4.648 4.340 0.000 0.000 0.278 187 L C -1.543 175.154 176.870 -0.289 0.000 0.996 187 L CA -0.583 54.129 54.840 -0.212 0.000 0.831 187 L CB 0.894 42.840 42.059 -0.188 0.000 1.232 187 L HN 0.243 nan 8.230 nan 0.000 0.413 188 Y N 4.350 124.697 120.300 0.079 0.000 2.404 188 Y HA 0.531 5.081 4.550 0.000 0.000 0.344 188 Y C -0.124 175.815 175.900 0.065 0.000 0.970 188 Y CA -0.563 57.605 58.100 0.112 0.000 1.180 188 Y CB 1.326 39.917 38.460 0.218 0.000 1.138 188 Y HN 0.223 nan 8.280 nan 0.000 0.510 189 V N 3.365 123.355 119.914 0.127 0.000 2.378 189 V HA 0.769 4.889 4.120 0.000 0.000 0.288 189 V C 0.258 176.458 176.094 0.176 0.000 1.016 189 V CA -0.798 61.550 62.300 0.080 0.000 0.840 189 V CB 1.420 33.222 31.823 -0.036 0.000 0.994 189 V HN 0.874 nan 8.190 nan 0.000 0.431 190 G N 2.774 111.669 108.800 0.158 0.000 2.566 190 G HA2 0.734 4.694 3.960 0.000 0.000 0.311 190 G HA3 0.734 4.694 3.960 0.000 0.000 0.311 190 G C -0.483 174.525 174.900 0.179 0.000 1.322 190 G CA -0.222 44.987 45.100 0.181 0.000 0.969 190 G HN 0.883 nan 8.290 nan 0.000 0.490 191 S N -0.046 115.797 115.700 0.239 0.000 2.740 191 S HA 0.628 5.098 4.470 0.000 0.000 0.300 191 S C -0.671 173.988 174.600 0.098 0.000 1.147 191 S CA -0.780 57.542 58.200 0.205 0.000 0.871 191 S CB 2.629 66.052 63.200 0.373 0.000 1.173 191 S HN 0.303 nan 8.310 nan 0.000 0.510 192 D N 0.365 120.813 120.400 0.080 0.000 2.479 192 D HA 0.308 4.948 4.640 0.000 0.000 0.218 192 D C 0.261 176.584 176.300 0.038 0.000 1.177 192 D CA 0.015 54.035 54.000 0.032 0.000 0.830 192 D CB 0.200 41.011 40.800 0.017 0.000 1.014 192 D HN 0.519 nan 8.370 nan 0.000 0.503 193 L N -0.227 121.045 121.223 0.082 0.000 2.468 193 L HA 0.347 4.687 4.340 0.000 0.000 0.254 193 L C 1.039 177.947 176.870 0.063 0.000 1.171 193 L CA -0.864 54.020 54.840 0.073 0.000 0.809 193 L CB 0.655 42.773 42.059 0.099 0.000 1.155 193 L HN -0.192 nan 8.230 nan 0.000 0.473 194 E N 0.522 120.750 120.200 0.047 0.000 2.458 194 E HA -0.099 4.251 4.350 0.000 0.000 0.264 194 E C 0.866 177.507 176.600 0.069 0.000 1.097 194 E CA 0.184 56.602 56.400 0.031 0.000 0.973 194 E CB 0.871 30.587 29.700 0.026 0.000 0.963 194 E HN 0.700 nan 8.360 nan 0.000 0.451 195 I N 3.250 123.848 120.570 0.046 0.000 2.208 195 I HA -0.236 3.934 4.170 0.000 0.000 0.245 195 I C 1.962 178.168 176.117 0.148 0.000 1.097 195 I CA 1.828 63.186 61.300 0.098 0.000 1.363 195 I CB -0.440 37.602 38.000 0.070 0.000 1.051 195 I HN 0.767 nan 8.210 nan 0.000 0.413 196 G N -0.444 108.414 108.800 0.097 0.000 2.442 196 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 196 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 196 G C 1.564 176.519 174.900 0.092 0.000 1.141 196 G CA 0.425 45.578 45.100 0.088 0.000 0.763 196 G HN 0.310 nan 8.290 nan 0.000 0.554 197 Q N -0.199 119.658 119.800 0.095 0.000 2.062 197 Q HA -0.016 4.324 4.340 0.000 0.000 0.196 197 Q C 2.110 178.181 176.000 0.119 0.000 0.967 197 Q CA 1.442 57.296 55.803 0.086 0.000 0.832 197 Q CB -0.648 28.131 28.738 0.070 0.000 0.899 197 Q HN 0.722 nan 8.270 nan 0.000 0.442 198 H N 0.557 119.666 119.070 0.066 0.000 2.287 198 H HA -0.172 4.384 4.556 0.000 0.000 0.292 198 H C 1.961 177.347 175.328 0.096 0.000 1.068 198 H CA 2.691 58.790 56.048 0.084 0.000 1.192 198 H CB 0.126 29.945 29.762 0.094 0.000 1.360 198 H HN 0.000 nan 8.280 nan 0.000 0.516 199 R N -0.296 120.350 120.500 0.242 0.000 2.224 199 R HA -0.216 4.125 4.340 0.000 0.000 0.255 199 R C 2.646 178.981 176.300 0.059 0.000 1.130 199 R CA 2.333 58.533 56.100 0.166 0.000 0.957 199 R CB -1.297 29.111 30.300 0.180 0.000 0.907 199 R HN 0.452 nan 8.270 nan 0.000 0.446 200 T N 0.176 114.761 114.554 0.052 0.000 2.555 200 T HA -0.207 4.143 4.350 0.000 0.000 0.264 200 T C 1.728 176.441 174.700 0.021 0.000 1.083 200 T CA 1.885 64.003 62.100 0.030 0.000 1.179 200 T CB -0.327 68.558 68.868 0.028 0.000 0.863 200 T HN 0.125 nan 8.240 nan 0.000 0.412 201 K N 0.526 120.933 120.400 0.011 0.000 2.144 201 K HA -0.099 4.221 4.320 0.000 0.000 0.209 201 K C 1.968 178.604 176.600 0.059 0.000 1.047 201 K CA 1.150 57.460 56.287 0.039 0.000 0.927 201 K CB -0.542 31.972 32.500 0.024 0.000 0.716 201 K HN 0.238 nan 8.250 nan 0.000 0.454 202 I N 0.390 120.910 120.570 -0.084 0.000 2.286 202 I HA -0.164 4.006 4.170 0.000 0.000 0.245 202 I C 2.030 178.155 176.117 0.013 0.000 1.104 202 I CA 1.239 62.487 61.300 -0.086 0.000 1.397 202 I CB -0.943 36.970 38.000 -0.146 0.000 1.072 202 I HN 0.236 nan 8.210 nan 0.000 0.417 203 E N 1.243 121.463 120.200 0.032 0.000 2.333 203 E HA -0.192 4.158 4.350 0.000 0.000 0.198 203 E C 1.901 178.547 176.600 0.077 0.000 1.007 203 E CA 1.152 57.582 56.400 0.051 0.000 0.845 203 E CB -0.007 29.717 29.700 0.040 0.000 0.766 203 E HN 0.499 nan 8.360 nan 0.000 0.507 204 E N -0.672 119.594 120.200 0.110 0.000 2.250 204 E HA -0.064 4.286 4.350 0.000 0.000 0.192 204 E C 1.762 178.550 176.600 0.312 0.000 0.986 204 E CA 0.323 56.818 56.400 0.158 0.000 0.849 204 E CB -0.021 29.744 29.700 0.108 0.000 0.797 204 E HN 0.209 nan 8.360 nan 0.000 0.482 205 L N 1.554 122.993 121.223 0.359 0.000 2.109 205 L HA -0.042 4.298 4.340 0.000 0.000 0.207 205 L C 1.942 178.904 176.870 0.154 0.000 1.086 205 L CA 1.531 56.562 54.840 0.318 0.000 0.760 205 L CB -0.211 41.691 42.059 -0.262 0.000 0.910 205 L HN -0.121 nan 8.230 nan 0.000 0.437 206 R N -0.595 119.956 120.500 0.086 0.000 2.355 206 R HA -0.134 4.206 4.340 0.000 0.000 0.219 206 R C 1.721 178.077 176.300 0.094 0.000 1.107 206 R CA 0.697 56.830 56.100 0.055 0.000 1.021 206 R CB -0.060 30.261 30.300 0.035 0.000 0.852 206 R HN 0.566 nan 8.270 nan 0.000 0.475 207 Q N -0.935 118.957 119.800 0.154 0.000 2.240 207 Q HA -0.073 4.267 4.340 0.000 0.000 0.194 207 Q C 1.882 178.004 176.000 0.204 0.000 0.982 207 Q CA 1.047 56.939 55.803 0.149 0.000 0.842 207 Q CB -0.885 27.938 28.738 0.143 0.000 0.941 207 Q HN 0.416 nan 8.270 nan 0.000 0.516 208 H N 0.926 120.127 119.070 0.217 0.000 2.444 208 H HA -0.148 4.408 4.556 0.000 0.000 0.294 208 H C 1.885 177.388 175.328 0.292 0.000 1.125 208 H CA 1.724 57.947 56.048 0.291 0.000 1.230 208 H CB -0.092 29.937 29.762 0.445 0.000 1.361 208 H HN 0.071 nan 8.280 nan 0.000 0.508 209 L N -1.013 120.358 121.223 0.247 0.000 1.993 209 L HA -0.120 4.220 4.340 0.000 0.000 0.206 209 L C 2.412 179.373 176.870 0.153 0.000 1.074 209 L CA 0.931 55.865 54.840 0.158 0.000 0.746 209 L CB -0.571 41.532 42.059 0.072 0.000 0.896 209 L HN 0.298 nan 8.230 nan 0.000 0.435 210 L N 0.417 121.704 121.223 0.106 0.000 2.171 210 L HA -0.270 4.070 4.340 0.000 0.000 0.216 210 L C 2.484 179.401 176.870 0.079 0.000 1.084 210 L CA 1.799 56.688 54.840 0.081 0.000 0.771 210 L CB -0.576 41.518 42.059 0.058 0.000 0.890 210 L HN 0.125 nan 8.230 nan 0.000 0.437 211 R N -2.211 118.334 120.500 0.074 0.000 2.357 211 R HA -0.155 4.185 4.340 0.000 0.000 0.202 211 R C 1.183 177.469 176.300 -0.024 0.000 1.047 211 R CA 0.731 56.828 56.100 -0.005 0.000 1.034 211 R CB -0.201 30.068 30.300 -0.053 0.000 0.875 211 R HN 0.501 nan 8.270 nan 0.000 0.473 212 W N -0.814 120.438 121.300 -0.081 0.000 2.714 212 W HA 0.224 4.884 4.660 0.000 0.000 0.353 212 W C 0.579 177.093 176.519 -0.008 0.000 0.999 212 W CA 0.668 57.983 57.345 -0.051 0.000 1.629 212 W CB 1.240 30.665 29.460 -0.059 0.000 1.106 212 W HN 0.291 nan 8.180 nan 0.000 0.545 213 G N 1.469 110.377 108.800 0.180 0.000 2.176 213 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 213 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 213 G C -0.332 174.632 174.900 0.106 0.000 0.979 213 G CA -0.076 45.099 45.100 0.124 0.000 0.641 213 G HN 0.001 nan 8.290 nan 0.000 0.530 214 L N 2.518 123.809 121.223 0.114 0.000 2.295 214 L HA 0.561 4.901 4.340 0.000 0.000 0.288 214 L C 1.073 177.943 176.870 -0.000 0.000 1.079 214 L CA 0.439 55.293 54.840 0.024 0.000 0.830 214 L CB 1.035 43.094 42.059 0.001 0.000 1.200 214 L HN 0.377 nan 8.230 nan 0.000 0.438 215 T N 0.023 114.564 114.554 -0.021 0.000 2.799 215 T HA 0.646 4.996 4.350 0.000 0.000 0.286 215 T C 0.231 174.896 174.700 -0.059 0.000 0.973 215 T CA -0.526 61.561 62.100 -0.021 0.000 1.035 215 T CB 1.021 69.888 68.868 -0.002 0.000 0.932 215 T HN 0.609 nan 8.240 nan 0.000 0.469 216 T N 2.138 116.659 114.554 -0.056 0.000 2.925 216 T HA 0.683 5.033 4.350 0.000 0.000 0.285 216 T C -2.551 172.111 174.700 -0.064 0.000 1.021 216 T CA -1.790 60.261 62.100 -0.081 0.000 1.042 216 T CB 0.513 69.329 68.868 -0.087 0.000 1.037 216 T HN 0.512 nan 8.240 nan 0.000 0.481 217 P HA 0.167 nan 4.420 nan 0.000 0.270 217 P C -0.741 176.524 177.300 -0.059 0.000 1.216 217 P CA -0.024 63.033 63.100 -0.072 0.000 0.788 217 P CB 0.208 31.846 31.700 -0.103 0.000 0.883 218 D N 1.049 121.419 120.400 -0.049 0.000 2.493 218 D HA 0.119 4.759 4.640 0.000 0.000 0.235 218 D C -0.437 175.830 176.300 -0.054 0.000 1.117 218 D CA -0.270 53.712 54.000 -0.031 0.000 0.930 218 D CB -0.128 40.664 40.800 -0.012 0.000 1.010 218 D HN 0.111 nan 8.370 nan 0.000 0.514 219 K N 2.155 122.509 120.400 -0.076 0.000 2.412 219 K HA 0.080 4.400 4.320 0.000 0.000 0.284 219 K C 0.542 177.029 176.600 -0.188 0.000 1.046 219 K CA -0.160 56.058 56.287 -0.115 0.000 0.999 219 K CB 0.650 33.069 32.500 -0.134 0.000 0.941 219 K HN 0.217 nan 8.250 nan 0.000 0.474 220 K N 1.754 122.064 120.400 -0.149 0.000 2.087 220 K HA 0.263 4.583 4.320 0.000 0.000 0.255 220 K C -1.033 175.310 176.600 -0.428 0.000 0.988 220 K CA -0.337 55.828 56.287 -0.203 0.000 0.915 220 K CB 0.769 33.245 32.500 -0.039 0.000 1.043 220 K HN 0.450 nan 8.250 nan 0.000 0.457 221 H N -0.043 118.873 119.070 -0.257 0.000 2.727 221 H HA 0.281 4.837 4.556 0.000 0.000 0.330 221 H C -1.149 174.030 175.328 -0.249 0.000 0.986 221 H CA -0.911 54.692 56.048 -0.742 0.000 1.251 221 H CB 1.539 30.246 29.762 -1.758 0.000 1.493 221 H HN 0.690 nan 8.280 nan 0.000 0.515 222 Q N 1.474 121.450 119.800 0.294 0.000 2.227 222 Q HA 0.316 4.656 4.340 0.000 0.000 0.245 222 Q C 0.016 176.307 176.000 0.485 0.000 0.926 222 Q CA -0.625 55.353 55.803 0.291 0.000 0.895 222 Q CB 1.086 29.953 28.738 0.217 0.000 1.230 222 Q HN 0.451 nan 8.270 nan 0.000 0.450 223 K N 0.845 121.449 120.400 0.340 0.000 2.393 223 K HA 0.197 4.517 4.320 0.000 0.000 0.193 223 K C -0.482 176.382 176.600 0.440 0.000 1.026 223 K CA 0.291 56.829 56.287 0.417 0.000 1.064 223 K CB 0.524 33.155 32.500 0.219 0.000 0.833 223 K HN 0.543 nan 8.250 nan 0.000 0.521 224 E N 0.832 121.165 120.200 0.222 0.000 2.301 224 E HA 0.110 4.460 4.350 0.000 0.000 0.275 224 E C -1.993 174.446 176.600 -0.269 0.000 1.030 224 E CA -1.882 54.548 56.400 0.051 0.000 0.852 224 E CB 0.560 30.269 29.700 0.014 0.000 1.060 224 E HN -0.214 nan 8.360 nan 0.000 0.401 225 P HA -0.262 nan 4.420 nan 0.000 0.241 225 P C -2.133 174.464 177.300 -1.172 0.000 0.753 225 P CA 1.884 64.559 63.100 -0.709 0.000 1.066 225 P CB -1.315 30.215 31.700 -0.283 0.000 0.755 226 P HA 0.049 nan 4.420 nan 0.000 0.266 226 P C -0.434 176.571 177.300 -0.491 0.000 1.419 226 P CA 0.376 63.192 63.100 -0.472 0.000 1.112 226 P CB -1.189 30.379 31.700 -0.220 0.000 1.438 227 F N 2.212 122.064 119.950 -0.163 0.000 2.600 227 F HA 0.020 4.547 4.527 0.000 0.000 0.369 227 F C 1.726 177.211 175.800 -0.524 0.000 1.164 227 F CA -0.078 57.689 58.000 -0.390 0.000 1.375 227 F CB -0.888 37.798 39.000 -0.524 0.000 1.633 227 F HN 0.214 nan 8.300 nan 0.000 0.624 228 L N 0.817 121.940 121.223 -0.167 0.000 2.034 228 L HA -0.298 4.043 4.340 0.000 0.000 0.217 228 L C 2.611 179.393 176.870 -0.148 0.000 1.077 228 L CA 1.670 56.460 54.840 -0.083 0.000 0.769 228 L CB -0.781 41.300 42.059 0.036 0.000 0.890 228 L HN 0.670 nan 8.230 nan 0.000 0.435 229 W N -1.517 119.648 121.300 -0.225 0.000 2.662 229 W HA -0.159 4.501 4.660 0.000 0.000 0.249 229 W C 1.716 177.832 176.519 -0.672 0.000 1.251 229 W CA 0.307 57.087 57.345 -0.941 0.000 1.277 229 W CB -0.758 28.236 29.460 -0.775 0.000 1.140 229 W HN 0.230 nan 8.180 nan 0.000 0.645 230 M N 1.319 120.451 119.600 -0.780 0.000 2.492 230 M HA 0.091 4.571 4.480 0.000 0.000 0.262 230 M C 2.049 178.235 176.300 -0.190 0.000 1.090 230 M CA 1.305 56.227 55.300 -0.630 0.000 1.110 230 M CB -1.129 31.097 32.600 -0.623 0.000 1.407 230 M HN 0.188 nan 8.290 nan 0.000 0.470 231 G N -2.142 106.603 108.800 -0.092 0.000 3.088 231 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 231 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 231 G C 0.936 175.949 174.900 0.188 0.000 1.159 231 G CA -0.171 44.959 45.100 0.049 0.000 0.760 231 G HN 0.224 nan 8.290 nan 0.000 0.550 232 Y N 2.192 122.535 120.300 0.072 0.000 2.139 232 Y HA -0.119 4.431 4.550 0.000 0.000 0.282 232 Y C 1.726 177.642 175.900 0.026 0.000 1.179 232 Y CA 0.344 58.489 58.100 0.075 0.000 1.161 232 Y CB -0.370 38.180 38.460 0.150 0.000 0.970 232 Y HN 0.367 nan 8.280 nan 0.000 0.511 233 E N 0.836 121.131 120.200 0.159 0.000 2.343 233 E HA 0.273 4.623 4.350 0.000 0.000 0.269 233 E C -0.800 175.603 176.600 -0.328 0.000 1.047 233 E CA -0.610 55.769 56.400 -0.034 0.000 0.874 233 E CB 1.568 31.252 29.700 -0.025 0.000 1.033 233 E HN -0.021 nan 8.360 nan 0.000 0.409 234 L N 1.792 122.841 121.223 -0.289 0.000 2.334 234 L HA 0.278 4.618 4.340 0.000 0.000 0.275 234 L C -0.332 176.246 176.870 -0.487 0.000 1.036 234 L CA -0.499 54.152 54.840 -0.315 0.000 0.807 234 L CB 0.812 42.829 42.059 -0.070 0.000 1.231 234 L HN 0.543 nan 8.230 nan 0.000 0.438 235 H N 2.841 121.776 119.070 -0.224 0.000 2.791 235 H HA 0.275 4.831 4.556 0.000 0.000 0.272 235 H C -2.032 172.906 175.328 -0.651 0.000 1.188 235 H CA -1.621 54.234 56.048 -0.320 0.000 1.436 235 H CB 0.802 30.467 29.762 -0.162 0.000 1.467 235 H HN 0.401 nan 8.280 nan 0.000 0.500 236 P HA -0.055 nan 4.420 nan 0.000 0.290 236 P C -0.113 176.899 177.300 -0.479 0.000 1.584 236 P CA 0.765 63.117 63.100 -1.246 0.000 0.813 236 P CB 0.224 31.378 31.700 -0.911 0.000 1.775 237 D N -1.190 119.051 120.400 -0.265 0.000 2.526 237 D HA -0.012 4.628 4.640 0.000 0.000 0.293 237 D C 1.334 177.696 176.300 0.104 0.000 1.081 237 D CA 0.153 54.132 54.000 -0.036 0.000 0.924 237 D CB -0.073 40.694 40.800 -0.054 0.000 1.498 237 D HN 0.070 nan 8.370 nan 0.000 0.497 238 K N 0.642 121.137 120.400 0.159 0.000 2.611 238 K HA -0.041 4.279 4.320 0.000 0.000 0.193 238 K C -0.555 176.293 176.600 0.414 0.000 1.026 238 K CA -0.044 56.385 56.287 0.237 0.000 1.063 238 K CB -0.141 32.494 32.500 0.226 0.000 0.839 238 K HN 0.010 nan 8.250 nan 0.000 0.505 239 W N 2.015 123.342 121.300 0.045 0.000 2.360 239 W HA 0.144 4.804 4.660 0.000 0.000 0.344 239 W C -0.111 176.434 176.519 0.043 0.000 1.025 239 W CA -0.585 56.788 57.345 0.047 0.000 1.480 239 W CB 0.225 29.697 29.460 0.019 0.000 1.350 239 W HN -0.063 nan 8.180 nan 0.000 0.382 240 T N -0.395 114.276 114.554 0.195 0.000 2.840 240 T HA 0.546 4.896 4.350 0.000 0.000 0.287 240 T C -0.362 174.394 174.700 0.094 0.000 0.991 240 T CA -0.884 61.295 62.100 0.133 0.000 0.964 240 T CB 1.099 70.031 68.868 0.107 0.000 0.954 240 T HN -0.048 nan 8.240 nan 0.000 0.438 241 V N 3.085 123.063 119.914 0.107 0.000 2.673 241 V HA 0.173 4.293 4.120 0.000 0.000 0.303 241 V C 0.636 176.788 176.094 0.097 0.000 1.046 241 V CA -0.268 62.096 62.300 0.106 0.000 1.126 241 V CB 0.539 32.443 31.823 0.135 0.000 0.934 241 V HN 1.029 nan 8.190 nan 0.000 0.487 242 Q N 6.125 125.977 119.800 0.088 0.000 2.462 242 Q HA 0.421 4.761 4.340 0.000 0.000 0.247 242 Q C -2.531 173.582 176.000 0.188 0.000 1.044 242 Q CA -1.535 54.332 55.803 0.106 0.000 0.803 242 Q CB 1.465 30.237 28.738 0.058 0.000 1.190 242 Q HN 0.606 nan 8.270 nan 0.000 0.507 243 P HA 0.163 nan 4.420 nan 0.000 0.275 243 P C -0.500 176.902 177.300 0.170 0.000 1.266 243 P CA -0.563 62.670 63.100 0.221 0.000 0.793 243 P CB 0.519 32.316 31.700 0.162 0.000 1.074 244 I N -1.673 118.966 120.570 0.115 0.000 2.677 244 I HA 0.658 4.829 4.170 0.000 0.000 0.305 244 I C -0.088 175.882 176.117 -0.245 0.000 0.988 244 I CA -0.874 60.394 61.300 -0.054 0.000 1.260 244 I CB 0.852 38.774 38.000 -0.129 0.000 1.410 244 I HN 0.152 nan 8.210 nan 0.000 0.523 245 V N 4.845 124.388 119.914 -0.619 0.000 3.130 245 V HA 0.611 4.731 4.120 0.000 0.000 0.310 245 V C -1.163 174.427 176.094 -0.840 0.000 1.158 245 V CA -0.849 61.080 62.300 -0.619 0.000 1.029 245 V CB 2.677 34.234 31.823 -0.443 0.000 1.057 245 V HN 0.679 nan 8.190 nan 0.000 0.436 246 L N 4.824 125.817 121.223 -0.384 0.000 2.342 246 L HA 0.600 4.940 4.340 0.000 0.000 0.276 246 L C -2.261 174.609 176.870 -0.001 0.000 0.997 246 L CA -1.603 53.145 54.840 -0.153 0.000 0.838 246 L CB 1.277 43.306 42.059 -0.050 0.000 1.224 246 L HN 0.500 nan 8.230 nan 0.000 0.416 247 P HA 0.032 nan 4.420 nan 0.000 0.273 247 P C -0.911 176.437 177.300 0.081 0.000 1.252 247 P CA -0.165 62.998 63.100 0.105 0.000 0.809 247 P CB 0.454 32.223 31.700 0.116 0.000 1.017 248 E N 0.020 120.198 120.200 -0.036 0.000 2.216 248 E HA 0.318 4.668 4.350 0.000 0.000 0.260 248 E C -0.578 175.814 176.600 -0.347 0.000 0.880 248 E CA -0.888 55.453 56.400 -0.097 0.000 0.765 248 E CB 1.503 31.205 29.700 0.002 0.000 1.174 248 E HN 0.185 nan 8.360 nan 0.000 0.417 249 K N 2.413 122.316 120.400 -0.828 0.000 2.164 249 K HA 0.137 4.457 4.320 0.000 0.000 0.258 249 K C 0.151 176.381 176.600 -0.617 0.000 0.951 249 K CA -0.430 55.296 56.287 -0.935 0.000 0.844 249 K CB 1.556 33.056 32.500 -1.668 0.000 1.099 249 K HN 0.499 nan 8.250 nan 0.000 0.435 250 D N 0.051 120.251 120.400 -0.334 0.000 2.097 250 D HA -0.126 4.514 4.640 0.000 0.000 0.197 250 D C 0.655 176.906 176.300 -0.082 0.000 0.984 250 D CA 1.024 54.943 54.000 -0.135 0.000 0.826 250 D CB -0.038 40.709 40.800 -0.089 0.000 0.973 250 D HN 0.416 nan 8.370 nan 0.000 0.460 251 S N -1.465 114.136 115.700 -0.165 0.000 2.548 251 S HA 0.561 5.031 4.470 0.000 0.000 0.286 251 S C -1.583 172.948 174.600 -0.116 0.000 1.098 251 S CA -1.098 57.106 58.200 0.006 0.000 0.930 251 S CB 1.266 64.481 63.200 0.025 0.000 1.070 251 S HN 0.179 nan 8.310 nan 0.000 0.480 252 W N 2.318 123.616 121.300 -0.003 0.000 2.299 252 W HA 0.470 5.131 4.660 0.000 0.000 0.319 252 W C 1.027 177.545 176.519 -0.002 0.000 1.008 252 W CA -0.677 56.667 57.345 -0.002 0.000 1.384 252 W CB 0.588 30.046 29.460 -0.003 0.000 1.220 252 W HN 0.932 nan 8.180 nan 0.000 0.402 253 T N -1.450 113.198 114.554 0.156 0.000 2.663 253 T HA -0.019 4.331 4.350 0.000 0.000 0.325 253 T C 1.157 175.932 174.700 0.125 0.000 1.059 253 T CA -0.194 61.968 62.100 0.104 0.000 1.039 253 T CB 0.773 69.673 68.868 0.053 0.000 0.996 253 T HN 0.191 nan 8.240 nan 0.000 0.539 254 V N 1.934 121.897 119.914 0.081 0.000 2.233 254 V HA -0.186 3.934 4.120 0.000 0.000 0.247 254 V C 2.879 179.020 176.094 0.078 0.000 1.050 254 V CA 2.513 64.854 62.300 0.068 0.000 1.010 254 V CB -1.501 30.348 31.823 0.043 0.000 0.637 254 V HN 0.990 nan 8.190 nan 0.000 0.444 255 N N 0.738 119.477 118.700 0.066 0.000 2.100 255 N HA -0.270 4.470 4.740 0.000 0.000 0.199 255 N C 1.408 176.974 175.510 0.095 0.000 1.017 255 N CA 2.431 55.519 53.050 0.063 0.000 0.890 255 N CB -0.568 37.947 38.487 0.046 0.000 1.080 255 N HN 0.529 nan 8.380 nan 0.000 0.525 256 D N -0.313 120.163 120.400 0.127 0.000 2.191 256 D HA -0.176 4.464 4.640 0.000 0.000 0.195 256 D C 1.905 178.369 176.300 0.273 0.000 1.003 256 D CA 1.027 55.156 54.000 0.215 0.000 0.867 256 D CB -0.306 40.662 40.800 0.281 0.000 0.926 256 D HN 0.403 nan 8.370 nan 0.000 0.450 257 I N 0.545 121.234 120.570 0.198 0.000 2.133 257 I HA -0.213 3.957 4.170 0.000 0.000 0.238 257 I C 2.304 178.459 176.117 0.063 0.000 1.074 257 I CA 1.158 62.517 61.300 0.097 0.000 1.342 257 I CB -1.466 36.556 38.000 0.037 0.000 1.053 257 I HN 0.121 nan 8.210 nan 0.000 0.404 258 Q N 1.196 121.032 119.800 0.061 0.000 2.014 258 Q HA -0.218 4.122 4.340 0.000 0.000 0.207 258 Q C 2.272 178.309 176.000 0.062 0.000 0.993 258 Q CA 1.752 57.583 55.803 0.048 0.000 0.850 258 Q CB -0.228 28.537 28.738 0.045 0.000 0.916 258 Q HN 0.488 nan 8.270 nan 0.000 0.417 259 K N 0.571 121.019 120.400 0.079 0.000 2.001 259 K HA -0.228 4.092 4.320 0.000 0.000 0.223 259 K C 2.128 178.784 176.600 0.094 0.000 1.055 259 K CA 1.479 57.817 56.287 0.085 0.000 0.965 259 K CB -0.773 31.780 32.500 0.089 0.000 0.730 259 K HN 0.164 nan 8.250 nan 0.000 0.449 260 L N 1.734 123.028 121.223 0.118 0.000 2.351 260 L HA -0.148 4.192 4.340 0.000 0.000 0.220 260 L C 1.987 178.882 176.870 0.042 0.000 1.127 260 L CA 1.279 56.180 54.840 0.102 0.000 0.786 260 L CB -0.173 41.970 42.059 0.141 0.000 0.914 260 L HN -0.029 nan 8.230 nan 0.000 0.443 261 V N -0.287 119.647 119.914 0.034 0.000 2.323 261 V HA -0.083 4.037 4.120 0.000 0.000 0.244 261 V C 2.625 178.737 176.094 0.031 0.000 1.041 261 V CA 1.563 63.868 62.300 0.009 0.000 1.025 261 V CB -1.585 30.239 31.823 0.002 0.000 0.656 261 V HN 0.564 nan 8.190 nan 0.000 0.451 262 G N 0.149 108.989 108.800 0.066 0.000 2.480 262 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 262 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 262 G C 1.608 176.607 174.900 0.165 0.000 1.200 262 G CA 1.115 46.287 45.100 0.120 0.000 0.782 262 G HN 0.464 nan 8.290 nan 0.000 0.554 263 K N -0.023 120.454 120.400 0.127 0.000 2.000 263 K HA -0.102 4.218 4.320 0.000 0.000 0.218 263 K C 2.537 179.187 176.600 0.082 0.000 1.053 263 K CA 1.449 57.794 56.287 0.096 0.000 0.946 263 K CB -0.592 31.941 32.500 0.055 0.000 0.723 263 K HN 0.234 nan 8.250 nan 0.000 0.446 264 L N 1.246 122.490 121.223 0.034 0.000 2.137 264 L HA -0.291 4.050 4.340 0.000 0.000 0.213 264 L C 2.366 179.240 176.870 0.007 0.000 1.085 264 L CA 1.349 56.188 54.840 -0.002 0.000 0.760 264 L CB -0.531 41.510 42.059 -0.030 0.000 0.893 264 L HN 0.351 nan 8.230 nan 0.000 0.434 265 N N -0.829 117.885 118.700 0.024 0.000 2.135 265 N HA -0.243 4.497 4.740 0.000 0.000 0.186 265 N C 1.768 177.256 175.510 -0.037 0.000 1.027 265 N CA 1.277 54.314 53.050 -0.022 0.000 0.849 265 N CB -0.270 38.199 38.487 -0.030 0.000 1.002 265 N HN 0.314 nan 8.380 nan 0.000 0.425 266 W N 1.547 122.777 121.300 -0.116 0.000 2.329 266 W HA -0.109 4.551 4.660 0.000 0.000 0.324 266 W C 2.236 178.646 176.519 -0.181 0.000 1.222 266 W CA 2.305 59.555 57.345 -0.159 0.000 1.270 266 W CB -1.103 28.277 29.460 -0.133 0.000 1.167 266 W HN 0.243 nan 8.180 nan 0.000 0.467 267 A N 0.779 123.705 122.820 0.176 0.000 2.054 267 A HA -0.329 3.992 4.320 0.000 0.000 0.223 267 A C 2.113 179.758 177.584 0.101 0.000 1.169 267 A CA 3.233 55.349 52.037 0.131 0.000 0.655 267 A CB -1.325 17.739 19.000 0.106 0.000 0.812 267 A HN 0.442 nan 8.150 nan 0.000 0.462 268 S N -0.238 115.465 115.700 0.004 0.000 2.387 268 S HA -0.323 4.147 4.470 0.000 0.000 0.230 268 S C 1.889 176.428 174.600 -0.101 0.000 1.035 268 S CA 1.622 59.795 58.200 -0.045 0.000 1.014 268 S CB -0.692 62.451 63.200 -0.095 0.000 0.836 268 S HN 0.749 nan 8.310 nan 0.000 0.466 269 Q N 0.404 120.082 119.800 -0.204 0.000 2.084 269 Q HA -0.051 4.290 4.340 0.000 0.000 0.202 269 Q C 2.123 178.012 176.000 -0.185 0.000 0.978 269 Q CA 1.315 56.925 55.803 -0.322 0.000 0.844 269 Q CB -0.404 27.884 28.738 -0.750 0.000 0.898 269 Q HN 0.529 nan 8.270 nan 0.000 0.426 270 I N 0.273 120.783 120.570 -0.100 0.000 2.138 270 I HA -0.194 3.976 4.170 0.000 0.000 0.225 270 I C 0.983 176.996 176.117 -0.173 0.000 1.057 270 I CA 1.177 62.402 61.300 -0.124 0.000 1.343 270 I CB -1.381 36.472 38.000 -0.245 0.000 1.118 270 I HN 0.074 nan 8.210 nan 0.000 0.395 271 Y N 1.652 121.938 120.300 -0.024 0.000 2.404 271 Y HA 0.241 4.791 4.550 0.000 0.000 0.344 271 Y C -1.672 174.143 175.900 -0.141 0.000 0.995 271 Y CA -2.143 55.912 58.100 -0.074 0.000 1.201 271 Y CB -0.325 38.121 38.460 -0.023 0.000 1.151 271 Y HN 0.161 nan 8.280 nan 0.000 0.517 272 P HA -0.006 nan 4.420 nan 0.000 0.242 272 P C 1.054 178.305 177.300 -0.082 0.000 1.197 272 P CA 0.676 63.694 63.100 -0.137 0.000 0.765 272 P CB 0.365 31.915 31.700 -0.249 0.000 0.936 273 G N -0.049 108.727 108.800 -0.040 0.000 3.678 273 G HA2 0.211 4.171 3.960 0.000 0.000 0.287 273 G HA3 0.211 4.171 3.960 0.000 0.000 0.287 273 G C -0.053 174.822 174.900 -0.041 0.000 1.280 273 G CA -0.038 45.043 45.100 -0.031 0.000 1.118 273 G HN 0.084 nan 8.290 nan 0.000 0.563 274 I N 1.108 121.652 120.570 -0.044 0.000 2.355 274 I HA 0.409 4.579 4.170 0.000 0.000 0.288 274 I C -0.407 175.675 176.117 -0.058 0.000 0.999 274 I CA -0.981 60.286 61.300 -0.055 0.000 1.163 274 I CB 1.401 39.374 38.000 -0.044 0.000 1.316 274 I HN -0.130 nan 8.210 nan 0.000 0.454 275 K N 4.957 125.320 120.400 -0.060 0.000 2.164 275 K HA 0.572 4.892 4.320 0.000 0.000 0.258 275 K C 0.506 177.067 176.600 -0.064 0.000 0.951 275 K CA -0.401 55.851 56.287 -0.059 0.000 0.844 275 K CB 3.108 35.576 32.500 -0.055 0.000 1.099 275 K HN 0.359 nan 8.250 nan 0.000 0.435 276 V N 0.816 120.693 119.914 -0.062 0.000 3.371 276 V HA 0.079 4.199 4.120 0.000 0.000 0.246 276 V C 2.010 178.067 176.094 -0.063 0.000 1.303 276 V CA -0.028 62.233 62.300 -0.064 0.000 1.156 276 V CB -0.184 31.604 31.823 -0.058 0.000 0.929 276 V HN 0.578 nan 8.190 nan 0.000 0.459 277 R N 1.393 121.860 120.500 -0.056 0.000 2.154 277 R HA -0.256 4.084 4.340 0.000 0.000 0.236 277 R C 2.292 178.559 176.300 -0.055 0.000 1.121 277 R CA 2.389 58.459 56.100 -0.051 0.000 0.915 277 R CB -0.714 29.559 30.300 -0.045 0.000 0.856 277 R HN 0.468 nan 8.270 nan 0.000 0.431 278 Q N -0.365 119.401 119.800 -0.056 0.000 2.615 278 Q HA -0.072 4.268 4.340 0.000 0.000 0.220 278 Q C 0.530 176.486 176.000 -0.074 0.000 0.981 278 Q CA 1.223 56.991 55.803 -0.059 0.000 0.939 278 Q CB 0.091 28.796 28.738 -0.055 0.000 0.982 278 Q HN 0.383 nan 8.270 nan 0.000 0.550 279 L N -2.519 118.656 121.223 -0.081 0.000 2.806 279 L HA 0.162 4.502 4.340 0.000 0.000 0.242 279 L C 1.849 178.659 176.870 -0.099 0.000 1.068 279 L CA 0.851 55.627 54.840 -0.107 0.000 0.923 279 L CB -0.283 41.701 42.059 -0.124 0.000 1.364 279 L HN 0.099 nan 8.230 nan 0.000 0.511 280 S N -0.177 115.478 115.700 -0.075 0.000 2.461 280 S HA -0.037 4.433 4.470 0.000 0.000 0.228 280 S C 2.195 176.765 174.600 -0.050 0.000 1.005 280 S CA 0.796 58.960 58.200 -0.060 0.000 0.942 280 S CB -0.541 62.630 63.200 -0.047 0.000 0.776 280 S HN 0.295 nan 8.310 nan 0.000 0.514 281 K N 2.949 123.319 120.400 -0.050 0.000 2.071 281 K HA -0.108 4.212 4.320 0.000 0.000 0.217 281 K C 2.001 178.579 176.600 -0.037 0.000 1.054 281 K CA 2.056 58.319 56.287 -0.041 0.000 0.937 281 K CB -2.105 30.369 32.500 -0.042 0.000 0.719 281 K HN 0.676 nan 8.250 nan 0.000 0.454 282 L N -0.768 120.427 121.223 -0.046 0.000 2.574 282 L HA -0.015 4.325 4.340 0.000 0.000 0.230 282 L C 0.931 177.787 176.870 -0.025 0.000 1.160 282 L CA 0.512 55.328 54.840 -0.040 0.000 0.807 282 L CB -0.682 41.342 42.059 -0.058 0.000 0.931 282 L HN 0.247 nan 8.230 nan 0.000 0.450 283 L N 0.070 121.279 121.223 -0.024 0.000 2.417 283 L HA 0.288 4.628 4.340 0.000 0.000 0.259 283 L C 0.749 177.611 176.870 -0.014 0.000 1.023 283 L CA -0.239 54.593 54.840 -0.013 0.000 0.901 283 L CB 1.490 43.543 42.059 -0.010 0.000 1.227 283 L HN -0.077 nan 8.230 nan 0.000 0.454 284 R N 0.994 121.487 120.500 -0.011 0.000 2.225 284 R HA 0.340 4.680 4.340 0.000 0.000 0.194 284 R C 0.578 176.874 176.300 -0.008 0.000 0.949 284 R CA 0.437 56.530 56.100 -0.012 0.000 1.088 284 R CB 1.000 31.292 30.300 -0.013 0.000 1.106 284 R HN 0.578 nan 8.270 nan 0.000 0.566 285 G N -1.232 107.565 108.800 -0.005 0.000 2.533 285 G HA2 0.246 4.206 3.960 0.000 0.000 0.304 285 G HA3 0.246 4.206 3.960 0.000 0.000 0.304 285 G C -1.026 173.874 174.900 0.000 0.000 1.263 285 G CA -0.448 44.651 45.100 -0.003 0.000 0.964 285 G HN 0.021 nan 8.290 nan 0.000 0.479 286 T N -0.103 114.451 114.554 0.001 0.000 2.758 286 T HA 0.179 4.529 4.350 0.000 0.000 0.249 286 T C 0.408 175.111 174.700 0.005 0.000 1.011 286 T CA 0.193 62.294 62.100 0.003 0.000 1.301 286 T CB -1.115 67.755 68.868 0.003 0.000 0.992 286 T HN 0.591 nan 8.240 nan 0.000 0.549 287 K N 2.949 123.353 120.400 0.007 0.000 2.281 287 K HA 0.789 5.109 4.320 0.000 0.000 0.242 287 K C 0.079 176.686 176.600 0.011 0.000 0.971 287 K CA -1.260 55.033 56.287 0.009 0.000 0.834 287 K CB 1.644 34.150 32.500 0.009 0.000 1.181 287 K HN 0.387 nan 8.250 nan 0.000 0.435 288 A N 1.954 124.781 122.820 0.011 0.000 2.507 288 A HA 0.074 4.394 4.320 0.000 0.000 0.235 288 A C 1.020 178.614 177.584 0.017 0.000 1.070 288 A CA -0.232 51.812 52.037 0.013 0.000 0.768 288 A CB -0.187 18.820 19.000 0.011 0.000 1.011 288 A HN 0.818 nan 8.150 nan 0.000 0.502 289 L N 1.225 122.458 121.223 0.018 0.000 2.068 289 L HA -0.082 4.258 4.340 0.000 0.000 0.204 289 L C 2.718 179.604 176.870 0.026 0.000 1.076 289 L CA 1.698 56.552 54.840 0.023 0.000 0.753 289 L CB -0.637 41.435 42.059 0.022 0.000 0.910 289 L HN 0.971 nan 8.230 nan 0.000 0.439 290 T N -2.205 112.361 114.554 0.020 0.000 3.320 290 T HA -0.172 4.178 4.350 0.000 0.000 0.262 290 T C 0.640 175.354 174.700 0.022 0.000 1.187 290 T CA 0.114 62.225 62.100 0.018 0.000 1.038 290 T CB -0.683 68.192 68.868 0.011 0.000 0.939 290 T HN 0.313 nan 8.240 nan 0.000 0.550 291 E N 1.471 121.687 120.200 0.027 0.000 2.105 291 E HA 0.246 4.596 4.350 0.000 0.000 0.285 291 E C -0.268 176.359 176.600 0.044 0.000 1.055 291 E CA -0.650 55.768 56.400 0.030 0.000 0.843 291 E CB 0.875 30.590 29.700 0.025 0.000 1.067 291 E HN 0.192 nan 8.360 nan 0.000 0.398 292 V N 6.907 126.847 119.914 0.043 0.000 2.107 292 V HA -0.100 4.020 4.120 0.000 0.000 0.229 292 V C 0.560 176.699 176.094 0.075 0.000 1.545 292 V CA 0.177 62.513 62.300 0.061 0.000 1.546 292 V CB -1.618 30.232 31.823 0.045 0.000 1.542 292 V HN 0.611 nan 8.190 nan 0.000 0.492 293 I N 4.317 124.937 120.570 0.084 0.000 2.815 293 I HA 0.143 4.313 4.170 0.000 0.000 0.291 293 I C -1.889 174.280 176.117 0.088 0.000 1.209 293 I CA -2.458 58.883 61.300 0.068 0.000 1.431 293 I CB -0.325 37.706 38.000 0.051 0.000 1.351 293 I HN 0.302 nan 8.210 nan 0.000 0.585 294 P HA 0.398 nan 4.420 nan 0.000 0.296 294 P C -0.546 176.756 177.300 0.003 0.000 1.301 294 P CA -0.760 62.371 63.100 0.052 0.000 0.862 294 P CB 1.064 32.785 31.700 0.034 0.000 1.046 295 L N 2.981 124.199 121.223 -0.008 0.000 2.385 295 L HA 0.158 4.498 4.340 0.000 0.000 0.281 295 L C 0.374 177.206 176.870 -0.064 0.000 1.106 295 L CA 0.057 54.842 54.840 -0.091 0.000 0.856 295 L CB 0.028 42.001 42.059 -0.143 0.000 1.186 295 L HN 0.428 nan 8.230 nan 0.000 0.453 296 T N 2.197 116.706 114.554 -0.074 0.000 2.903 296 T HA 0.004 4.354 4.350 0.000 0.000 0.314 296 T C 1.369 176.034 174.700 -0.058 0.000 1.078 296 T CA 0.333 62.400 62.100 -0.055 0.000 1.114 296 T CB 1.079 69.913 68.868 -0.057 0.000 0.987 296 T HN 0.790 nan 8.240 nan 0.000 0.548 297 E N 0.474 120.649 120.200 -0.041 0.000 2.427 297 E HA 0.098 4.448 4.350 0.000 0.000 0.196 297 E C 2.068 178.641 176.600 -0.045 0.000 1.028 297 E CA 1.127 57.504 56.400 -0.038 0.000 0.864 297 E CB -1.081 28.604 29.700 -0.025 0.000 0.813 297 E HN 0.862 nan 8.360 nan 0.000 0.514 298 E N 0.111 120.282 120.200 -0.048 0.000 2.122 298 E HA 0.410 4.760 4.350 0.000 0.000 0.190 298 E C 2.357 178.918 176.600 -0.066 0.000 0.977 298 E CA 1.232 57.602 56.400 -0.049 0.000 0.820 298 E CB -0.559 29.115 29.700 -0.044 0.000 0.770 298 E HN 0.737 nan 8.360 nan 0.000 0.462 299 A N 0.811 123.582 122.820 -0.082 0.000 1.838 299 A HA 0.034 4.354 4.320 0.000 0.000 0.215 299 A C 2.176 179.683 177.584 -0.128 0.000 1.273 299 A CA 1.716 53.685 52.037 -0.114 0.000 0.602 299 A CB -0.685 18.231 19.000 -0.140 0.000 0.934 299 A HN 0.454 nan 8.150 nan 0.000 0.461 300 E N -0.250 119.866 120.200 -0.139 0.000 2.279 300 E HA -0.269 4.081 4.350 0.000 0.000 0.205 300 E C 1.669 178.215 176.600 -0.089 0.000 1.028 300 E CA 1.520 57.843 56.400 -0.128 0.000 0.830 300 E CB -0.534 29.114 29.700 -0.087 0.000 0.736 300 E HN 0.540 nan 8.360 nan 0.000 0.478 301 L N 0.447 121.625 121.223 -0.075 0.000 2.043 301 L HA -0.206 4.134 4.340 0.000 0.000 0.212 301 L C 1.639 178.471 176.870 -0.064 0.000 1.075 301 L CA 2.112 56.917 54.840 -0.058 0.000 0.752 301 L CB -0.218 41.809 42.059 -0.052 0.000 0.891 301 L HN 0.058 nan 8.230 nan 0.000 0.432 302 E N -0.743 119.409 120.200 -0.080 0.000 2.389 302 E HA 0.041 4.391 4.350 0.000 0.000 0.199 302 E C 1.995 178.535 176.600 -0.099 0.000 0.978 302 E CA 0.705 57.055 56.400 -0.082 0.000 0.912 302 E CB -0.326 29.326 29.700 -0.080 0.000 0.907 302 E HN 0.465 nan 8.360 nan 0.000 0.494 303 L N 1.650 122.796 121.223 -0.128 0.000 1.971 303 L HA -0.145 4.195 4.340 0.000 0.000 0.215 303 L C 2.057 178.868 176.870 -0.099 0.000 1.072 303 L CA 2.629 57.378 54.840 -0.151 0.000 0.758 303 L CB -0.936 40.982 42.059 -0.235 0.000 0.889 303 L HN 0.045 nan 8.230 nan 0.000 0.433 304 A N -1.539 121.236 122.820 -0.074 0.000 2.119 304 A HA -0.102 4.219 4.320 0.000 0.000 0.217 304 A C 2.166 179.716 177.584 -0.057 0.000 1.153 304 A CA 1.205 53.214 52.037 -0.047 0.000 0.692 304 A CB -0.577 18.407 19.000 -0.026 0.000 0.799 304 A HN 0.574 nan 8.150 nan 0.000 0.458 305 E N 1.082 121.243 120.200 -0.065 0.000 2.046 305 E HA -0.117 4.234 4.350 0.000 0.000 0.190 305 E C 1.681 178.233 176.600 -0.080 0.000 0.982 305 E CA 0.996 57.358 56.400 -0.064 0.000 0.800 305 E CB -0.398 29.266 29.700 -0.060 0.000 0.756 305 E HN 0.497 nan 8.360 nan 0.000 0.449 306 N N 1.198 119.843 118.700 -0.092 0.000 2.149 306 N HA -0.201 4.540 4.740 0.000 0.000 0.188 306 N C 1.871 177.297 175.510 -0.140 0.000 1.019 306 N CA 1.631 54.613 53.050 -0.113 0.000 0.857 306 N CB -0.403 38.019 38.487 -0.108 0.000 0.997 306 N HN 0.366 nan 8.380 nan 0.000 0.426 307 R N 0.857 121.286 120.500 -0.119 0.000 2.105 307 R HA -0.025 4.315 4.340 0.000 0.000 0.239 307 R C 1.649 177.870 176.300 -0.131 0.000 1.135 307 R CA 1.152 57.176 56.100 -0.128 0.000 0.967 307 R CB -0.443 29.804 30.300 -0.088 0.000 0.861 307 R HN 0.078 nan 8.270 nan 0.000 0.442 308 E N 1.145 121.284 120.200 -0.102 0.000 2.160 308 E HA -0.143 4.207 4.350 0.000 0.000 0.195 308 E C 1.763 178.292 176.600 -0.118 0.000 0.991 308 E CA 1.058 57.406 56.400 -0.086 0.000 0.810 308 E CB 0.083 29.746 29.700 -0.061 0.000 0.742 308 E HN 0.437 nan 8.360 nan 0.000 0.466 309 I N 0.246 120.714 120.570 -0.171 0.000 3.251 309 I HA -0.120 4.051 4.170 0.000 0.000 0.277 309 I C 2.017 177.832 176.117 -0.503 0.000 1.268 309 I CA 0.513 61.662 61.300 -0.252 0.000 1.449 309 I CB -0.875 36.983 38.000 -0.237 0.000 1.083 309 I HN 0.059 nan 8.210 nan 0.000 0.464 310 L N 0.557 121.522 121.223 -0.429 0.000 2.607 310 L HA 0.095 4.435 4.340 0.000 0.000 0.228 310 L C 0.670 177.418 176.870 -0.202 0.000 1.123 310 L CA 0.272 54.820 54.840 -0.486 0.000 0.890 310 L CB -0.188 41.674 42.059 -0.327 0.000 1.103 310 L HN 0.103 nan 8.230 nan 0.000 0.468 311 K N 0.991 121.312 120.400 -0.131 0.000 3.016 311 K HA 0.322 4.642 4.320 0.000 0.000 0.226 311 K C -0.528 176.084 176.600 0.020 0.000 1.245 311 K CA -0.071 56.197 56.287 -0.032 0.000 1.174 311 K CB 0.476 32.956 32.500 -0.032 0.000 1.572 311 K HN -0.029 nan 8.250 nan 0.000 0.462 312 E N 0.657 120.905 120.200 0.079 0.000 2.427 312 E HA 0.203 4.553 4.350 0.000 0.000 0.279 312 E C -2.812 173.928 176.600 0.234 0.000 1.120 312 E CA -1.518 54.960 56.400 0.131 0.000 0.869 312 E CB 0.794 30.554 29.700 0.100 0.000 1.393 312 E HN 0.056 nan 8.360 nan 0.000 0.443 313 P HA 0.192 nan 4.420 nan 0.000 0.272 313 P C 0.163 177.609 177.300 0.243 0.000 1.230 313 P CA -0.328 62.895 63.100 0.205 0.000 0.788 313 P CB 0.435 32.225 31.700 0.150 0.000 0.949 314 V N 1.377 121.401 119.914 0.182 0.000 3.503 314 V HA -0.029 4.091 4.120 0.000 0.000 0.300 314 V C 1.341 177.544 176.094 0.182 0.000 1.099 314 V CA -0.243 62.130 62.300 0.122 0.000 1.117 314 V CB -0.475 31.350 31.823 0.004 0.000 1.122 314 V HN 0.603 nan 8.190 nan 0.000 0.476 315 H N 1.670 120.772 119.070 0.053 0.000 3.086 315 H HA 0.153 4.709 4.556 0.000 0.000 0.265 315 H C 1.292 176.651 175.328 0.052 0.000 1.092 315 H CA 0.754 56.838 56.048 0.059 0.000 1.487 315 H CB -0.205 29.583 29.762 0.043 0.000 1.514 315 H HN 1.014 nan 8.280 nan 0.000 0.497 316 G N 4.668 113.427 108.800 -0.068 0.000 2.421 316 G HA2 -0.267 3.693 3.960 0.000 0.000 0.300 316 G HA3 -0.267 3.693 3.960 0.000 0.000 0.300 316 G C 0.406 175.342 174.900 0.060 0.000 0.974 316 G CA 0.479 45.550 45.100 -0.048 0.000 1.062 316 G HN 0.493 nan 8.290 nan 0.000 0.514 317 V N 0.172 120.167 119.914 0.135 0.000 2.924 317 V HA 0.597 4.717 4.120 0.000 0.000 0.305 317 V C 0.468 176.758 176.094 0.325 0.000 1.073 317 V CA 0.620 63.060 62.300 0.233 0.000 1.098 317 V CB 0.722 32.658 31.823 0.188 0.000 1.000 317 V HN 0.693 nan 8.190 nan 0.000 0.484 318 Y N 2.507 122.853 120.300 0.077 0.000 2.638 318 Y HA 0.693 5.243 4.550 0.000 0.000 0.335 318 Y C -1.607 174.363 175.900 0.117 0.000 1.155 318 Y CA -1.663 56.490 58.100 0.089 0.000 1.046 318 Y CB 1.728 40.213 38.460 0.042 0.000 1.303 318 Y HN 0.505 nan 8.280 nan 0.000 0.460 319 Y N 2.376 122.554 120.300 -0.203 0.000 2.326 319 Y HA 0.458 5.008 4.550 0.000 0.000 0.331 319 Y C -1.561 174.109 175.900 -0.383 0.000 0.962 319 Y CA -1.553 56.325 58.100 -0.370 0.000 1.167 319 Y CB 1.581 39.944 38.460 -0.162 0.000 1.148 319 Y HN 0.778 nan 8.280 nan 0.000 0.463 320 D N 8.965 128.769 120.400 -0.992 0.000 2.412 320 D HA 0.336 4.976 4.640 0.000 0.000 0.224 320 D C -1.895 173.837 176.300 -0.947 0.000 1.093 320 D CA -2.530 51.000 54.000 -0.784 0.000 0.850 320 D CB 1.598 42.089 40.800 -0.515 0.000 1.046 320 D HN 0.384 nan 8.370 nan 0.000 0.507 321 P HA -0.082 nan 4.420 nan 0.000 0.236 321 P C 0.324 177.461 177.300 -0.271 0.000 1.172 321 P CA 0.473 63.193 63.100 -0.634 0.000 0.759 321 P CB 0.333 31.834 31.700 -0.331 0.000 0.843 322 S N -1.243 114.299 115.700 -0.264 0.000 2.575 322 S HA 0.118 4.588 4.470 0.000 0.000 0.215 322 S C 0.827 175.343 174.600 -0.139 0.000 0.966 322 S CA 0.167 58.274 58.200 -0.155 0.000 0.911 322 S CB 0.097 63.222 63.200 -0.124 0.000 0.780 322 S HN 0.279 nan 8.310 nan 0.000 0.514 323 K N 1.150 121.441 120.400 -0.181 0.000 2.258 323 K HA 0.459 4.779 4.320 0.000 0.000 0.236 323 K C -1.210 175.320 176.600 -0.116 0.000 1.008 323 K CA -0.853 55.349 56.287 -0.141 0.000 0.869 323 K CB 0.731 33.132 32.500 -0.165 0.000 1.171 323 K HN -0.072 nan 8.250 nan 0.000 0.447 324 D N 0.288 120.627 120.400 -0.101 0.000 2.383 324 D HA 0.285 4.925 4.640 0.000 0.000 0.248 324 D C -0.894 175.306 176.300 -0.167 0.000 1.170 324 D CA -0.185 53.757 54.000 -0.097 0.000 0.977 324 D CB 0.556 41.307 40.800 -0.082 0.000 1.120 324 D HN 0.002 nan 8.370 nan 0.000 0.481 325 L N 0.949 122.055 121.223 -0.195 0.000 2.334 325 L HA 0.540 4.881 4.340 0.000 0.000 0.276 325 L C -0.740 175.888 176.870 -0.404 0.000 1.014 325 L CA -0.398 54.244 54.840 -0.330 0.000 0.815 325 L CB 1.404 43.263 42.059 -0.333 0.000 1.268 325 L HN 0.321 nan 8.230 nan 0.000 0.428 326 I N 2.117 122.310 120.570 -0.629 0.000 2.689 326 I HA 0.809 4.979 4.170 0.000 0.000 0.299 326 I C -0.555 175.003 176.117 -0.932 0.000 1.059 326 I CA -0.860 59.976 61.300 -0.773 0.000 1.055 326 I CB 2.125 39.550 38.000 -0.960 0.000 1.243 326 I HN 0.640 nan 8.210 nan 0.000 0.425 327 A N 4.722 127.042 122.820 -0.833 0.000 2.422 327 A HA 0.728 5.048 4.320 0.000 0.000 0.302 327 A C -1.039 176.216 177.584 -0.549 0.000 1.041 327 A CA -0.593 50.972 52.037 -0.787 0.000 0.708 327 A CB 1.726 20.017 19.000 -1.183 0.000 1.257 327 A HN 0.731 nan 8.150 nan 0.000 0.414 328 E N 1.222 121.240 120.200 -0.302 0.000 2.212 328 E HA 0.625 4.975 4.350 0.000 0.000 0.268 328 E C -1.392 175.167 176.600 -0.067 0.000 0.902 328 E CA -0.510 55.805 56.400 -0.143 0.000 0.779 328 E CB 2.483 32.147 29.700 -0.059 0.000 1.172 328 E HN 0.561 nan 8.360 nan 0.000 0.409 329 I N 2.812 123.392 120.570 0.018 0.000 2.499 329 I HA 0.112 4.283 4.170 0.000 0.000 0.288 329 I C -0.742 175.473 176.117 0.162 0.000 1.048 329 I CA -0.782 60.606 61.300 0.146 0.000 1.062 329 I CB 1.708 39.840 38.000 0.221 0.000 1.238 329 I HN 0.274 nan 8.210 nan 0.000 0.426 330 Q N 6.563 126.448 119.800 0.142 0.000 2.327 330 Q HA 0.281 4.621 4.340 0.000 0.000 0.270 330 Q C -0.641 175.321 176.000 -0.064 0.000 1.022 330 Q CA -0.921 54.917 55.803 0.058 0.000 0.773 330 Q CB 2.170 30.919 28.738 0.020 0.000 1.251 330 Q HN 0.526 nan 8.270 nan 0.000 0.457 331 K N 2.786 123.059 120.400 -0.211 0.000 2.253 331 K HA -0.121 4.199 4.320 0.000 0.000 0.273 331 K C 0.474 176.749 176.600 -0.542 0.000 1.118 331 K CA 0.290 56.088 56.287 -0.814 0.000 1.100 331 K CB 0.454 32.569 32.500 -0.642 0.000 0.932 331 K HN 0.491 nan 8.250 nan 0.000 0.433 332 Q N 2.831 122.307 119.800 -0.540 0.000 2.046 332 Q HA 0.058 4.398 4.340 0.000 0.000 0.200 332 Q C 0.206 176.025 176.000 -0.302 0.000 0.975 332 Q CA 1.684 57.295 55.803 -0.319 0.000 0.836 332 Q CB 0.279 28.882 28.738 -0.225 0.000 0.896 332 Q HN 0.913 nan 8.270 nan 0.000 0.428 333 G N -0.824 107.756 108.800 -0.367 0.000 2.277 333 G HA2 0.120 4.080 3.960 0.000 0.000 0.272 333 G HA3 0.120 4.080 3.960 0.000 0.000 0.272 333 G C -1.637 173.156 174.900 -0.178 0.000 1.692 333 G CA -0.654 44.301 45.100 -0.242 0.000 0.926 333 G HN 0.054 nan 8.290 nan 0.000 0.720 334 Q N -0.282 119.446 119.800 -0.121 0.000 2.420 334 Q HA -0.217 4.123 4.340 0.000 0.000 0.367 334 Q C 1.659 177.644 176.000 -0.024 0.000 1.369 334 Q CA 2.302 58.072 55.803 -0.055 0.000 1.080 334 Q CB -1.308 27.402 28.738 -0.046 0.000 1.223 334 Q HN 2.842 nan 8.270 nan 0.000 0.315 335 G N 0.572 109.394 108.800 0.037 0.000 2.353 335 G HA2 -0.363 3.597 3.960 0.000 0.000 0.258 335 G HA3 -0.363 3.597 3.960 0.000 0.000 0.258 335 G C 0.248 175.293 174.900 0.242 0.000 1.013 335 G CA 0.849 46.068 45.100 0.198 0.000 0.622 335 G HN 0.516 nan 8.290 nan 0.000 0.535 336 Q N -0.516 119.264 119.800 -0.033 0.000 2.314 336 Q HA 0.482 4.823 4.340 0.000 0.000 0.258 336 Q C -0.593 175.200 176.000 -0.345 0.000 0.954 336 Q CA 0.260 56.043 55.803 -0.034 0.000 0.890 336 Q CB 0.816 29.507 28.738 -0.078 0.000 1.210 336 Q HN 0.481 nan 8.270 nan 0.000 0.410 337 W N 0.315 121.671 121.300 0.093 0.000 3.033 337 W HA 0.433 5.094 4.660 0.000 0.000 0.336 337 W C -0.370 176.178 176.519 0.048 0.000 1.173 337 W CA -0.552 56.856 57.345 0.105 0.000 1.185 337 W CB 1.573 31.151 29.460 0.196 0.000 1.425 337 W HN 0.581 nan 8.180 nan 0.000 0.536 338 T N -0.711 113.960 114.554 0.194 0.000 2.896 338 T HA 0.833 5.183 4.350 0.000 0.000 0.297 338 T C -1.386 173.326 174.700 0.021 0.000 1.108 338 T CA -0.702 61.395 62.100 -0.006 0.000 1.004 338 T CB 2.246 71.104 68.868 -0.017 0.000 1.159 338 T HN 0.648 nan 8.240 nan 0.000 0.499 339 Y N -0.946 119.315 120.300 -0.065 0.000 2.670 339 Y HA 0.844 5.394 4.550 0.000 0.000 0.334 339 Y C -1.765 173.952 175.900 -0.305 0.000 1.185 339 Y CA -1.600 56.396 58.100 -0.173 0.000 1.053 339 Y CB 1.099 39.492 38.460 -0.112 0.000 1.298 339 Y HN 0.737 nan 8.280 nan 0.000 0.459 340 Q N 1.537 121.345 119.800 0.014 0.000 2.309 340 Q HA 0.671 5.011 4.340 0.000 0.000 0.273 340 Q C -1.661 174.287 176.000 -0.087 0.000 1.040 340 Q CA -0.511 55.244 55.803 -0.080 0.000 0.834 340 Q CB 3.253 31.794 28.738 -0.329 0.000 1.345 340 Q HN 0.749 nan 8.270 nan 0.000 0.414 341 I N 3.568 124.090 120.570 -0.080 0.000 2.362 341 I HA 0.552 4.722 4.170 0.000 0.000 0.289 341 I C -1.130 174.864 176.117 -0.205 0.000 0.994 341 I CA -0.913 60.215 61.300 -0.285 0.000 1.158 341 I CB 0.580 38.410 38.000 -0.284 0.000 1.315 341 I HN 0.651 nan 8.210 nan 0.000 0.451 342 Y N 3.032 123.141 120.300 -0.319 0.000 2.625 342 Y HA 0.502 5.053 4.550 0.000 0.000 0.338 342 Y C -0.111 175.627 175.900 -0.269 0.000 1.123 342 Y CA -0.929 57.011 58.100 -0.267 0.000 1.046 342 Y CB 1.152 39.501 38.460 -0.185 0.000 1.299 342 Y HN 0.411 nan 8.280 nan 0.000 0.464 343 Q N -0.225 119.550 119.800 -0.041 0.000 2.471 343 Q HA 0.223 4.563 4.340 0.000 0.000 0.241 343 Q C -0.578 175.458 176.000 0.060 0.000 0.886 343 Q CA 0.262 56.004 55.803 -0.103 0.000 0.953 343 Q CB 0.899 29.520 28.738 -0.195 0.000 1.108 343 Q HN 0.580 nan 8.270 nan 0.000 0.575 344 E N 1.228 121.502 120.200 0.124 0.000 2.212 344 E HA 0.341 4.691 4.350 0.000 0.000 0.268 344 E C -2.580 174.045 176.600 0.041 0.000 0.902 344 E CA -2.597 53.868 56.400 0.108 0.000 0.779 344 E CB 1.344 31.111 29.700 0.111 0.000 1.172 344 E HN -0.095 nan 8.360 nan 0.000 0.409 345 P HA -0.032 nan 4.420 nan 0.000 0.260 345 P C -0.452 176.723 177.300 -0.209 0.000 1.185 345 P CA 0.307 63.189 63.100 -0.364 0.000 0.763 345 P CB -0.086 31.507 31.700 -0.179 0.000 0.776 346 F N 1.025 120.811 119.950 -0.274 0.000 2.953 346 F HA -0.226 4.301 4.527 0.000 0.000 0.292 346 F C 0.734 176.501 175.800 -0.055 0.000 0.747 346 F CA 1.029 58.967 58.000 -0.104 0.000 1.222 346 F CB -2.011 36.969 39.000 -0.033 0.000 1.457 346 F HN 0.286 nan 8.300 nan 0.000 0.383 347 K N 1.345 121.777 120.400 0.053 0.000 3.084 347 K HA 0.286 4.606 4.320 0.000 0.000 0.172 347 K C 0.097 176.752 176.600 0.093 0.000 1.078 347 K CA -0.285 56.061 56.287 0.099 0.000 0.875 347 K CB 0.121 32.706 32.500 0.141 0.000 1.064 347 K HN 0.331 nan 8.250 nan 0.000 0.597 348 N N 0.887 119.640 118.700 0.088 0.000 2.371 348 N HA 0.032 4.772 4.740 0.000 0.000 0.243 348 N C 0.377 175.942 175.510 0.091 0.000 1.287 348 N CA -0.074 53.044 53.050 0.112 0.000 0.911 348 N CB 1.143 39.694 38.487 0.106 0.000 1.142 348 N HN 0.113 nan 8.380 nan 0.000 0.451 349 L N -1.314 119.940 121.223 0.050 0.000 2.609 349 L HA 0.268 4.608 4.340 0.000 0.000 0.230 349 L C 0.686 177.682 176.870 0.211 0.000 1.087 349 L CA 0.291 55.185 54.840 0.090 0.000 0.874 349 L CB 0.133 42.126 42.059 -0.109 0.000 1.114 349 L HN 0.616 nan 8.230 nan 0.000 0.488 350 K N -0.173 120.332 120.400 0.174 0.000 2.597 350 K HA 0.479 4.799 4.320 0.000 0.000 0.282 350 K C -1.581 175.125 176.600 0.177 0.000 0.975 350 K CA -0.386 56.035 56.287 0.224 0.000 0.867 350 K CB 2.153 34.856 32.500 0.339 0.000 1.465 350 K HN -0.085 nan 8.250 nan 0.000 0.417 351 T N -0.739 113.913 114.554 0.164 0.000 2.868 351 T HA 0.867 5.217 4.350 0.000 0.000 0.306 351 T C -0.274 174.373 174.700 -0.088 0.000 1.224 351 T CA -0.544 61.572 62.100 0.027 0.000 1.012 351 T CB 1.954 70.838 68.868 0.027 0.000 1.221 351 T HN 0.845 nan 8.240 nan 0.000 0.499 352 G N 0.452 108.954 108.800 -0.495 0.000 2.342 352 G HA2 0.599 4.559 3.960 0.000 0.000 0.297 352 G HA3 0.599 4.559 3.960 0.000 0.000 0.297 352 G C -2.271 172.180 174.900 -0.748 0.000 1.313 352 G CA -1.098 43.671 45.100 -0.552 0.000 0.830 352 G HN 0.979 nan 8.290 nan 0.000 0.506 353 K N -0.352 119.798 120.400 -0.417 0.000 2.668 353 K HA 0.464 4.784 4.320 0.000 0.000 0.246 353 K C -1.435 175.158 176.600 -0.012 0.000 0.976 353 K CA -0.954 55.207 56.287 -0.209 0.000 0.902 353 K CB 2.018 34.476 32.500 -0.070 0.000 1.172 353 K HN 0.649 nan 8.250 nan 0.000 0.452 354 Y N 3.621 123.920 120.300 -0.002 0.000 2.677 354 Y HA 0.118 4.668 4.550 0.000 0.000 0.335 354 Y C 1.034 177.015 175.900 0.135 0.000 1.162 354 Y CA 0.530 58.692 58.100 0.103 0.000 1.483 354 Y CB 0.743 39.301 38.460 0.163 0.000 1.209 354 Y HN 0.873 nan 8.280 nan 0.000 0.528 355 A N 6.720 129.384 122.820 -0.260 0.000 1.822 355 A HA 0.169 4.489 4.320 0.000 0.000 0.214 355 A C 0.658 178.066 177.584 -0.295 0.000 1.245 355 A CA 1.352 53.273 52.037 -0.192 0.000 0.608 355 A CB -0.179 18.728 19.000 -0.155 0.000 0.896 355 A HN 0.824 nan 8.150 nan 0.000 0.457 356 R N -2.203 117.993 120.500 -0.506 0.000 3.112 356 R HA 0.275 4.615 4.340 0.000 0.000 0.271 356 R C -1.994 174.144 176.300 -0.269 0.000 1.008 356 R CA -0.558 55.326 56.100 -0.361 0.000 0.903 356 R CB 0.266 30.525 30.300 -0.068 0.000 1.267 356 R HN 0.406 nan 8.270 nan 0.000 0.514 357 M N 4.175 123.696 119.600 -0.131 0.000 2.080 357 M HA 0.228 4.708 4.480 0.000 0.000 0.350 357 M C 1.342 177.602 176.300 -0.068 0.000 1.173 357 M CA -0.168 55.090 55.300 -0.070 0.000 1.052 357 M CB 1.414 34.008 32.600 -0.012 0.000 1.577 357 M HN 0.717 nan 8.290 nan 0.000 0.455 358 R N 2.500 122.965 120.500 -0.059 0.000 2.185 358 R HA -0.140 4.200 4.340 0.000 0.000 0.247 358 R C 1.113 177.387 176.300 -0.044 0.000 1.159 358 R CA 1.720 57.795 56.100 -0.043 0.000 0.988 358 R CB -0.007 30.273 30.300 -0.035 0.000 0.871 358 R HN 0.907 nan 8.270 nan 0.000 0.458 359 G N -1.177 107.575 108.800 -0.080 0.000 3.782 359 G HA2 0.319 4.279 3.960 0.000 0.000 0.288 359 G HA3 0.319 4.279 3.960 0.000 0.000 0.288 359 G C 0.476 175.132 174.900 -0.406 0.000 1.300 359 G CA 0.171 45.197 45.100 -0.124 0.000 1.261 359 G HN 0.315 nan 8.290 nan 0.000 0.591 360 A N 0.116 122.790 122.820 -0.243 0.000 2.238 360 A HA 0.246 4.566 4.320 0.000 0.000 0.208 360 A C 1.211 178.665 177.584 -0.217 0.000 1.177 360 A CA 0.310 52.193 52.037 -0.258 0.000 0.804 360 A CB -0.738 18.223 19.000 -0.066 0.000 0.823 360 A HN 0.737 nan 8.150 nan 0.000 0.482 361 H N -0.707 118.328 119.070 -0.059 0.000 2.893 361 H HA -0.238 4.318 4.556 0.000 0.000 0.298 361 H C 0.894 176.187 175.328 -0.058 0.000 1.083 361 H CA 1.252 57.260 56.048 -0.066 0.000 1.176 361 H CB -2.387 27.315 29.762 -0.101 0.000 1.339 361 H HN 1.070 nan 8.280 nan 0.000 0.358 362 T N -2.953 111.633 114.554 0.054 0.000 4.131 362 T HA -0.320 4.030 4.350 0.000 0.000 0.347 362 T C -0.260 174.456 174.700 0.027 0.000 0.755 362 T CA 1.134 63.260 62.100 0.043 0.000 1.936 362 T CB -1.954 66.934 68.868 0.034 0.000 1.861 362 T HN 0.834 nan 8.240 nan 0.000 0.863 363 N N 0.017 118.713 118.700 -0.007 0.000 2.518 363 N HA 0.466 5.207 4.740 0.000 0.000 0.254 363 N C 0.486 175.987 175.510 -0.015 0.000 0.979 363 N CA -0.493 52.519 53.050 -0.063 0.000 0.930 363 N CB 1.118 39.484 38.487 -0.201 0.000 1.152 363 N HN 0.256 nan 8.380 nan 0.000 0.505 364 D N 1.995 122.459 120.400 0.106 0.000 2.218 364 D HA -0.140 4.501 4.640 0.000 0.000 0.204 364 D C 1.761 178.153 176.300 0.154 0.000 0.976 364 D CA 0.769 54.935 54.000 0.276 0.000 0.853 364 D CB 0.263 41.292 40.800 0.382 0.000 0.939 364 D HN 0.268 nan 8.370 nan 0.000 0.481 365 V N 0.596 120.573 119.914 0.104 0.000 2.270 365 V HA -0.234 3.886 4.120 0.000 0.000 0.245 365 V C 2.374 178.534 176.094 0.110 0.000 1.043 365 V CA 1.549 63.968 62.300 0.199 0.000 1.014 365 V CB -0.560 31.409 31.823 0.242 0.000 0.645 365 V HN 0.114 nan 8.190 nan 0.000 0.447 366 K N -0.064 120.195 120.400 -0.235 0.000 2.032 366 K HA -0.259 4.061 4.320 0.000 0.000 0.209 366 K C 2.315 178.773 176.600 -0.236 0.000 1.048 366 K CA 1.976 57.940 56.287 -0.538 0.000 0.927 366 K CB -0.180 31.670 32.500 -1.083 0.000 0.712 366 K HN 0.572 nan 8.250 nan 0.000 0.441 367 Q N 0.313 119.979 119.800 -0.224 0.000 2.084 367 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 367 Q C 2.216 177.865 176.000 -0.585 0.000 0.978 367 Q CA 1.321 56.961 55.803 -0.271 0.000 0.844 367 Q CB -0.254 28.409 28.738 -0.126 0.000 0.898 367 Q HN 0.262 nan 8.270 nan 0.000 0.426 368 L N 1.443 122.300 121.223 -0.610 0.000 1.970 368 L HA -0.221 4.119 4.340 0.000 0.000 0.212 368 L C 2.632 179.392 176.870 -0.183 0.000 1.071 368 L CA 2.740 57.202 54.840 -0.630 0.000 0.751 368 L CB -1.334 40.584 42.059 -0.233 0.000 0.889 368 L HN 0.423 nan 8.230 nan 0.000 0.432 369 T N -2.534 112.147 114.554 0.211 0.000 2.624 369 T HA -0.318 4.033 4.350 0.000 0.000 0.268 369 T C 1.684 176.439 174.700 0.091 0.000 1.041 369 T CA 1.932 64.299 62.100 0.444 0.000 1.159 369 T CB -0.984 68.201 68.868 0.528 0.000 0.863 369 T HN 0.601 nan 8.240 nan 0.000 0.434 370 E N 1.621 121.760 120.200 -0.101 0.000 2.130 370 E HA -0.089 4.262 4.350 0.000 0.000 0.196 370 E C 2.665 178.946 176.600 -0.532 0.000 0.998 370 E CA 1.113 57.362 56.400 -0.253 0.000 0.806 370 E CB -0.474 29.113 29.700 -0.188 0.000 0.738 370 E HN 0.767 nan 8.360 nan 0.000 0.459 371 A N 0.993 123.346 122.820 -0.779 0.000 1.898 371 A HA -0.137 4.183 4.320 0.000 0.000 0.216 371 A C 2.519 179.939 177.584 -0.274 0.000 1.181 371 A CA 1.208 52.730 52.037 -0.858 0.000 0.620 371 A CB -0.677 17.903 19.000 -0.700 0.000 0.819 371 A HN 0.105 nan 8.150 nan 0.000 0.442 372 V N 0.555 120.405 119.914 -0.108 0.000 2.214 372 V HA -0.407 3.713 4.120 0.000 0.000 0.247 372 V C 2.643 178.738 176.094 0.001 0.000 1.051 372 V CA 2.404 64.715 62.300 0.017 0.000 1.003 372 V CB -1.442 30.390 31.823 0.015 0.000 0.635 372 V HN 0.687 nan 8.190 nan 0.000 0.447 373 Q N 0.106 119.893 119.800 -0.022 0.000 2.082 373 Q HA -0.369 3.972 4.340 0.000 0.000 0.211 373 Q C 2.269 178.341 176.000 0.120 0.000 1.002 373 Q CA 2.306 58.144 55.803 0.059 0.000 0.868 373 Q CB -0.477 28.111 28.738 -0.249 0.000 0.931 373 Q HN 0.556 nan 8.270 nan 0.000 0.414 374 K N 1.184 121.576 120.400 -0.013 0.000 1.987 374 K HA -0.174 4.146 4.320 0.000 0.000 0.216 374 K C 1.925 178.513 176.600 -0.020 0.000 1.051 374 K CA 1.678 57.974 56.287 0.016 0.000 0.942 374 K CB -0.456 32.028 32.500 -0.028 0.000 0.722 374 K HN 0.219 nan 8.250 nan 0.000 0.444 375 I N 0.397 120.921 120.570 -0.076 0.000 2.194 375 I HA -0.341 3.830 4.170 0.000 0.000 0.246 375 I C 2.038 178.100 176.117 -0.093 0.000 1.093 375 I CA 1.798 62.966 61.300 -0.220 0.000 1.355 375 I CB -0.759 37.085 38.000 -0.260 0.000 1.046 375 I HN 0.283 nan 8.210 nan 0.000 0.413 376 T N 0.030 114.618 114.554 0.056 0.000 2.674 376 T HA -0.183 4.167 4.350 0.000 0.000 0.265 376 T C 1.947 176.592 174.700 -0.092 0.000 1.039 376 T CA 2.156 64.219 62.100 -0.061 0.000 1.150 376 T CB -0.579 68.104 68.868 -0.309 0.000 0.864 376 T HN 0.372 nan 8.240 nan 0.000 0.427 377 T N 2.219 116.840 114.554 0.111 0.000 2.699 377 T HA -0.153 4.197 4.350 0.000 0.000 0.268 377 T C 1.940 176.678 174.700 0.063 0.000 1.036 377 T CA 1.482 63.711 62.100 0.215 0.000 1.147 377 T CB -0.375 68.691 68.868 0.331 0.000 0.862 377 T HN 0.556 nan 8.240 nan 0.000 0.446 378 E N 0.941 121.109 120.200 -0.053 0.000 2.038 378 E HA -0.116 4.234 4.350 0.000 0.000 0.195 378 E C 2.659 179.119 176.600 -0.233 0.000 1.000 378 E CA 1.447 57.713 56.400 -0.223 0.000 0.803 378 E CB -0.238 29.055 29.700 -0.679 0.000 0.750 378 E HN 0.355 nan 8.360 nan 0.000 0.448 379 S N 1.000 116.590 115.700 -0.183 0.000 2.380 379 S HA -0.203 4.267 4.470 0.000 0.000 0.229 379 S C 2.058 176.561 174.600 -0.163 0.000 1.043 379 S CA 1.118 59.306 58.200 -0.021 0.000 1.038 379 S CB -0.335 62.918 63.200 0.089 0.000 0.872 379 S HN 0.222 nan 8.310 nan 0.000 0.456 380 I N 1.234 121.638 120.570 -0.276 0.000 2.179 380 I HA -0.166 4.004 4.170 0.000 0.000 0.242 380 I C 2.225 178.125 176.117 -0.362 0.000 1.088 380 I CA 1.046 62.103 61.300 -0.406 0.000 1.357 380 I CB -0.774 36.911 38.000 -0.524 0.000 1.051 380 I HN 0.182 nan 8.210 nan 0.000 0.409 381 V N 1.412 121.116 119.914 -0.350 0.000 2.237 381 V HA -0.271 3.849 4.120 0.000 0.000 0.245 381 V C 2.327 178.283 176.094 -0.229 0.000 1.046 381 V CA 1.928 64.049 62.300 -0.298 0.000 1.007 381 V CB -0.668 31.078 31.823 -0.128 0.000 0.638 381 V HN 0.303 nan 8.190 nan 0.000 0.445 382 I N -1.304 119.027 120.570 -0.397 0.000 2.113 382 I HA -0.219 3.951 4.170 0.000 0.000 0.238 382 I C 2.402 177.947 176.117 -0.953 0.000 1.070 382 I CA 2.065 62.910 61.300 -0.758 0.000 1.332 382 I CB -0.375 36.781 38.000 -1.407 0.000 1.044 382 I HN 0.393 nan 8.210 nan 0.000 0.402 383 W N -0.035 120.937 121.300 -0.546 0.000 2.901 383 W HA 0.380 5.040 4.660 0.000 0.000 0.281 383 W C 1.181 177.145 176.519 -0.924 0.000 1.167 383 W CA 0.664 57.502 57.345 -0.844 0.000 1.506 383 W CB -0.418 28.461 29.460 -0.969 0.000 0.985 383 W HN 0.293 nan 8.180 nan 0.000 0.590 384 G N 2.674 111.212 108.800 -0.438 0.000 2.370 384 G HA2 -0.253 3.708 3.960 0.000 0.000 0.268 384 G HA3 -0.253 3.708 3.960 0.000 0.000 0.268 384 G C -0.255 174.668 174.900 0.038 0.000 1.122 384 G CA 0.618 45.622 45.100 -0.160 0.000 0.963 384 G HN 0.292 nan 8.290 nan 0.000 0.500 385 K N -0.611 119.746 120.400 -0.072 0.000 2.589 385 K HA 0.573 4.893 4.320 0.000 0.000 0.265 385 K C -0.572 175.967 176.600 -0.102 0.000 0.935 385 K CA -0.588 55.711 56.287 0.020 0.000 0.850 385 K CB 0.883 33.460 32.500 0.129 0.000 1.372 385 K HN 0.076 nan 8.250 nan 0.000 0.420 386 T N 4.967 119.483 114.554 -0.063 0.000 2.856 386 T HA 0.401 4.751 4.350 0.000 0.000 0.292 386 T C -2.454 172.227 174.700 -0.031 0.000 0.980 386 T CA -1.035 61.003 62.100 -0.104 0.000 1.091 386 T CB 1.136 69.944 68.868 -0.101 0.000 0.936 386 T HN 0.449 nan 8.240 nan 0.000 0.503 387 P HA 0.360 nan 4.420 nan 0.000 0.287 387 P C -0.913 176.408 177.300 0.035 0.000 1.270 387 P CA -0.872 62.162 63.100 -0.110 0.000 0.844 387 P CB 1.232 32.743 31.700 -0.315 0.000 1.068 388 K N 1.873 122.220 120.400 -0.089 0.000 2.276 388 K HA 0.330 4.650 4.320 0.000 0.000 0.283 388 K C -0.925 175.649 176.600 -0.042 0.000 1.044 388 K CA -0.397 55.895 56.287 0.008 0.000 0.944 388 K CB 0.114 32.565 32.500 -0.082 0.000 1.012 388 K HN 0.227 nan 8.250 nan 0.000 0.472 389 F N 3.011 122.884 119.950 -0.129 0.000 2.408 389 F HA 0.301 4.828 4.527 0.000 0.000 0.344 389 F C 0.392 176.091 175.800 -0.167 0.000 1.112 389 F CA -0.606 57.310 58.000 -0.140 0.000 1.096 389 F CB 1.500 40.444 39.000 -0.093 0.000 1.129 389 F HN 0.317 nan 8.300 nan 0.000 0.486 390 K N 4.813 125.166 120.400 -0.079 0.000 2.290 390 K HA 0.361 4.681 4.320 0.000 0.000 0.250 390 K C -0.871 175.696 176.600 -0.055 0.000 1.092 390 K CA -0.212 56.027 56.287 -0.079 0.000 1.006 390 K CB 0.387 32.846 32.500 -0.068 0.000 1.549 390 K HN 0.509 nan 8.250 nan 0.000 0.436 391 L N 5.388 126.542 121.223 -0.115 0.000 2.385 391 L HA 0.146 4.486 4.340 0.000 0.000 0.281 391 L C -1.620 175.250 176.870 0.000 0.000 1.106 391 L CA -1.682 53.078 54.840 -0.135 0.000 0.856 391 L CB 0.108 41.895 42.059 -0.453 0.000 1.186 391 L HN 0.278 nan 8.230 nan 0.000 0.453 392 P HA 0.097 nan 4.420 nan 0.000 0.238 392 P C -0.365 177.005 177.300 0.117 0.000 1.679 392 P CA 0.678 63.840 63.100 0.104 0.000 1.080 392 P CB 0.283 32.072 31.700 0.148 0.000 1.961 393 I N -0.469 120.158 120.570 0.096 0.000 2.961 393 I HA 0.183 4.353 4.170 0.000 0.000 0.303 393 I C -1.363 174.740 176.117 -0.023 0.000 1.505 393 I CA -0.928 60.414 61.300 0.070 0.000 0.964 393 I CB 2.478 40.530 38.000 0.087 0.000 1.348 393 I HN -0.279 nan 8.210 nan 0.000 0.508 394 Q N 5.134 124.893 119.800 -0.069 0.000 2.323 394 Q HA 0.114 4.454 4.340 0.000 0.000 0.257 394 Q C 0.688 176.406 176.000 -0.470 0.000 1.022 394 Q CA 0.201 55.900 55.803 -0.174 0.000 0.919 394 Q CB 1.369 30.068 28.738 -0.064 0.000 1.220 394 Q HN 0.638 nan 8.270 nan 0.000 0.427 395 K N 3.939 123.746 120.400 -0.987 0.000 1.984 395 K HA -0.338 3.982 4.320 0.000 0.000 0.232 395 K C 1.149 177.413 176.600 -0.561 0.000 1.016 395 K CA 2.569 57.974 56.287 -1.470 0.000 1.010 395 K CB -0.014 32.129 32.500 -0.595 0.000 0.739 395 K HN 0.668 nan 8.250 nan 0.000 0.450 396 E N -0.249 119.786 120.200 -0.275 0.000 2.208 396 E HA -0.230 4.120 4.350 0.000 0.000 0.202 396 E C 1.853 178.369 176.600 -0.140 0.000 1.014 396 E CA 2.218 58.524 56.400 -0.158 0.000 0.819 396 E CB -0.887 28.755 29.700 -0.096 0.000 0.735 396 E HN 0.560 nan 8.360 nan 0.000 0.469 397 T N 0.759 115.261 114.554 -0.086 0.000 2.852 397 T HA -0.100 4.250 4.350 0.000 0.000 0.256 397 T C 1.326 176.084 174.700 0.097 0.000 1.038 397 T CA 0.841 62.969 62.100 0.046 0.000 1.141 397 T CB -0.517 68.442 68.868 0.151 0.000 0.869 397 T HN 0.418 nan 8.240 nan 0.000 0.439 398 W N 2.696 123.911 121.300 -0.142 0.000 2.342 398 W HA -0.133 4.527 4.660 0.000 0.000 0.297 398 W C 1.388 177.870 176.519 -0.061 0.000 1.213 398 W CA 1.269 58.552 57.345 -0.103 0.000 1.251 398 W CB -0.112 29.164 29.460 -0.307 0.000 1.136 398 W HN 0.413 nan 8.180 nan 0.000 0.526 399 E N -0.448 119.672 120.200 -0.134 0.000 2.347 399 E HA -0.118 4.232 4.350 0.000 0.000 0.196 399 E C 1.941 178.332 176.600 -0.348 0.000 1.008 399 E CA 1.485 57.777 56.400 -0.180 0.000 0.852 399 E CB -0.226 29.399 29.700 -0.124 0.000 0.783 399 E HN 0.179 nan 8.360 nan 0.000 0.505 400 T N -0.301 113.974 114.554 -0.465 0.000 2.985 400 T HA -0.074 4.276 4.350 0.000 0.000 0.266 400 T C 0.617 174.710 174.700 -1.012 0.000 1.076 400 T CA 0.902 62.484 62.100 -0.863 0.000 1.135 400 T CB -0.064 68.074 68.868 -1.216 0.000 0.890 400 T HN 0.391 nan 8.240 nan 0.000 0.480 401 W N -0.483 120.615 121.300 -0.336 0.000 2.079 401 W HA 0.374 5.034 4.660 0.000 0.000 0.285 401 W C 1.532 177.654 176.519 -0.662 0.000 0.891 401 W CA -1.754 55.311 57.345 -0.467 0.000 1.308 401 W CB -0.897 28.377 29.460 -0.310 0.000 1.047 401 W HN 0.193 nan 8.180 nan 0.000 0.522 402 W N 2.487 123.357 121.300 -0.717 0.000 2.308 402 W HA -0.264 4.396 4.660 0.000 0.000 0.301 402 W C 1.523 177.774 176.519 -0.448 0.000 1.220 402 W CA 2.819 59.590 57.345 -0.957 0.000 1.240 402 W CB -1.881 26.345 29.460 -2.058 0.000 1.142 402 W HN -0.009 nan 8.180 nan 0.000 0.521 403 T N -0.031 113.519 114.554 -1.672 0.000 2.622 403 T HA -0.304 4.046 4.350 0.000 0.000 0.266 403 T C 1.582 175.994 174.700 -0.479 0.000 1.047 403 T CA 1.912 63.245 62.100 -1.278 0.000 1.159 403 T CB -0.969 67.177 68.868 -1.204 0.000 0.863 403 T HN 0.023 nan 8.240 nan 0.000 0.422 404 E N 1.433 121.321 120.200 -0.519 0.000 2.233 404 E HA -0.192 4.158 4.350 0.000 0.000 0.210 404 E C 1.635 178.007 176.600 -0.379 0.000 1.046 404 E CA 1.700 57.809 56.400 -0.485 0.000 0.844 404 E CB -0.459 28.767 29.700 -0.789 0.000 0.741 404 E HN 0.849 nan 8.360 nan 0.000 0.465 405 Y N -2.504 117.827 120.300 0.051 0.000 2.481 405 Y HA 0.167 4.717 4.550 0.000 0.000 0.247 405 Y C 0.796 176.771 175.900 0.125 0.000 1.151 405 Y CA -1.134 57.008 58.100 0.070 0.000 1.238 405 Y CB -0.208 38.283 38.460 0.051 0.000 1.179 405 Y HN 0.036 nan 8.280 nan 0.000 0.524 406 W N 2.564 123.887 121.300 0.037 0.000 2.266 406 W HA 0.339 4.999 4.660 0.000 0.000 0.317 406 W C -0.435 176.129 176.519 0.074 0.000 1.310 406 W CA 0.132 57.546 57.345 0.115 0.000 1.207 406 W CB 1.130 30.671 29.460 0.134 0.000 1.199 406 W HN 0.030 nan 8.180 nan 0.000 0.544 407 Q N 4.359 123.969 119.800 -0.318 0.000 2.366 407 Q HA 0.407 4.747 4.340 0.000 0.000 0.356 407 Q C -0.994 174.744 176.000 -0.436 0.000 0.866 407 Q CA -0.054 55.602 55.803 -0.246 0.000 1.109 407 Q CB 0.601 29.222 28.738 -0.194 0.000 1.361 407 Q HN 0.394 nan 8.270 nan 0.000 0.404 408 A N -1.063 121.455 122.820 -0.502 0.000 2.498 408 A HA 0.573 4.893 4.320 0.000 0.000 0.298 408 A C 0.834 178.284 177.584 -0.225 0.000 1.075 408 A CA -0.069 51.588 52.037 -0.633 0.000 0.714 408 A CB 0.994 19.181 19.000 -1.355 0.000 1.299 408 A HN 0.330 nan 8.150 nan 0.000 0.407 409 T N -1.599 112.699 114.554 -0.427 0.000 2.951 409 T HA 0.036 4.386 4.350 0.000 0.000 0.268 409 T C 0.691 175.459 174.700 0.114 0.000 1.073 409 T CA 0.953 62.970 62.100 -0.138 0.000 1.134 409 T CB -0.445 68.329 68.868 -0.157 0.000 0.884 409 T HN 0.742 nan 8.240 nan 0.000 0.479 410 W N 0.090 121.604 121.300 0.356 0.000 2.630 410 W HA 0.769 5.429 4.660 0.000 0.000 0.365 410 W C -0.916 175.930 176.519 0.546 0.000 1.270 410 W CA -1.727 55.836 57.345 0.363 0.000 1.291 410 W CB 0.737 30.395 29.460 0.330 0.000 1.440 410 W HN -0.094 nan 8.180 nan 0.000 0.652 411 I N 2.264 123.345 120.570 0.851 0.000 2.607 411 I HA 0.225 4.395 4.170 0.000 0.000 0.290 411 I C -2.188 174.028 176.117 0.165 0.000 1.129 411 I CA -2.103 59.502 61.300 0.508 0.000 1.042 411 I CB 2.790 40.873 38.000 0.139 0.000 1.242 411 I HN 0.037 nan 8.210 nan 0.000 0.421 412 P HA 0.335 nan 4.420 nan 0.000 0.283 412 P C -1.078 176.046 177.300 -0.294 0.000 1.278 412 P CA -0.555 62.474 63.100 -0.119 0.000 0.834 412 P CB 1.163 32.757 31.700 -0.176 0.000 1.150 413 E N 0.139 120.229 120.200 -0.183 0.000 2.229 413 E HA 0.364 4.714 4.350 0.000 0.000 0.283 413 E C -0.959 175.581 176.600 -0.099 0.000 1.030 413 E CA -0.285 55.950 56.400 -0.276 0.000 0.836 413 E CB 0.356 29.967 29.700 -0.148 0.000 1.068 413 E HN 0.354 nan 8.360 nan 0.000 0.401 414 W N 3.117 124.290 121.300 -0.212 0.000 3.032 414 W HA 0.594 5.254 4.660 0.000 0.000 0.341 414 W C -1.173 175.046 176.519 -0.501 0.000 1.202 414 W CA -1.025 56.132 57.345 -0.314 0.000 1.132 414 W CB 0.323 29.521 29.460 -0.436 0.000 1.465 414 W HN 0.469 nan 8.180 nan 0.000 0.576 415 E N 0.121 120.156 120.200 -0.275 0.000 2.445 415 E HA 0.631 4.981 4.350 0.000 0.000 0.279 415 E C -1.840 174.237 176.600 -0.873 0.000 1.018 415 E CA -0.911 55.126 56.400 -0.606 0.000 0.816 415 E CB 2.088 31.640 29.700 -0.246 0.000 1.356 415 E HN 0.268 nan 8.360 nan 0.000 0.462 416 F N 0.219 120.156 119.950 -0.022 0.000 2.507 416 F HA 0.648 5.175 4.527 0.000 0.000 0.327 416 F C 0.018 175.805 175.800 -0.021 0.000 1.068 416 F CA -0.939 57.022 58.000 -0.065 0.000 0.965 416 F CB 2.166 41.127 39.000 -0.067 0.000 1.192 416 F HN 0.441 nan 8.300 nan 0.000 0.476 417 V N -0.666 119.346 119.914 0.163 0.000 2.891 417 V HA 0.510 4.630 4.120 0.000 0.000 0.304 417 V C -1.448 174.702 176.094 0.095 0.000 1.171 417 V CA -0.905 61.457 62.300 0.104 0.000 0.943 417 V CB 1.631 33.493 31.823 0.065 0.000 1.037 417 V HN 0.904 nan 8.190 nan 0.000 0.427 418 N N 2.260 121.010 118.700 0.083 0.000 2.816 418 N HA 0.478 5.218 4.740 0.000 0.000 0.236 418 N C -0.659 174.891 175.510 0.067 0.000 1.076 418 N CA -0.018 53.074 53.050 0.070 0.000 0.902 418 N CB 0.843 39.367 38.487 0.063 0.000 1.149 418 N HN 1.023 nan 8.380 nan 0.000 0.506 419 T N 2.813 117.407 114.554 0.066 0.000 2.934 419 T HA 0.417 4.767 4.350 0.000 0.000 0.328 419 T C -2.373 172.361 174.700 0.057 0.000 1.068 419 T CA -1.480 60.663 62.100 0.072 0.000 1.018 419 T CB 0.646 69.565 68.868 0.084 0.000 1.009 419 T HN 0.268 nan 8.240 nan 0.000 0.471 420 P HA 0.259 nan 4.420 nan 0.000 0.272 420 P C -2.510 174.799 177.300 0.016 0.000 1.248 420 P CA -1.182 61.937 63.100 0.031 0.000 0.799 420 P CB -0.306 31.415 31.700 0.035 0.000 0.997 421 P HA -0.003 nan 4.420 nan 0.000 0.245 421 P C 0.844 178.111 177.300 -0.054 0.000 1.347 421 P CA 0.541 63.617 63.100 -0.039 0.000 1.314 421 P CB -0.467 31.209 31.700 -0.041 0.000 1.679 422 L N 1.728 122.887 121.223 -0.107 0.000 2.189 422 L HA -0.197 4.143 4.340 0.000 0.000 0.214 422 L C 1.567 178.298 176.870 -0.232 0.000 1.097 422 L CA 1.523 56.248 54.840 -0.192 0.000 0.764 422 L CB -0.058 41.721 42.059 -0.466 0.000 0.900 422 L HN 0.167 nan 8.230 nan 0.000 0.436 423 V N -3.542 116.227 119.914 -0.241 0.000 3.415 423 V HA -0.017 4.104 4.120 0.000 0.000 0.255 423 V C 0.392 176.427 176.094 -0.097 0.000 1.799 423 V CA 0.237 62.460 62.300 -0.129 0.000 1.041 423 V CB 0.714 32.424 31.823 -0.188 0.000 0.945 423 V HN 0.252 nan 8.190 nan 0.000 0.347 424 K N -0.024 120.287 120.400 -0.148 0.000 3.368 424 K HA -0.101 4.220 4.320 0.000 0.000 0.263 424 K C -0.355 176.180 176.600 -0.107 0.000 1.335 424 K CA 1.109 57.319 56.287 -0.130 0.000 0.890 424 K CB -1.742 30.692 32.500 -0.110 0.000 1.605 424 K HN 0.559 nan 8.250 nan 0.000 0.517 425 L N -0.295 120.818 121.223 -0.184 0.000 2.353 425 L HA 0.587 4.927 4.340 0.000 0.000 0.269 425 L C -0.937 175.582 176.870 -0.584 0.000 1.085 425 L CA -0.179 54.489 54.840 -0.286 0.000 0.938 425 L CB 0.018 41.862 42.059 -0.357 0.000 1.312 425 L HN 0.412 nan 8.230 nan 0.000 0.429 426 W N 3.595 124.893 121.300 -0.005 0.000 0.732 426 W HA -0.005 4.655 4.660 0.000 0.000 0.329 426 W C -0.597 175.921 176.519 -0.003 0.000 0.979 426 W CA -0.946 56.398 57.345 -0.002 0.000 0.865 426 W CB -0.571 28.855 29.460 -0.056 0.000 0.866 426 W HN 0.329 nan 8.180 nan 0.000 0.489 427 Y N 2.767 123.125 120.300 0.096 0.000 2.914 427 Y HA -0.203 4.347 4.550 0.000 0.000 0.381 427 Y C 0.812 176.731 175.900 0.032 0.000 1.223 427 Y CA 1.709 59.832 58.100 0.038 0.000 1.612 427 Y CB 0.351 38.825 38.460 0.024 0.000 1.092 427 Y HN 0.281 nan 8.280 nan 0.000 0.549 428 Q N 5.256 124.520 119.800 -0.892 0.000 2.322 428 Q HA 0.662 5.003 4.340 0.000 0.000 0.265 428 Q C -1.745 173.854 176.000 -0.669 0.000 0.985 428 Q CA -0.825 54.644 55.803 -0.556 0.000 0.849 428 Q CB 1.015 29.532 28.738 -0.368 0.000 1.274 428 Q HN 0.731 nan 8.270 nan 0.000 0.449 429 L N 0.000 121.072 121.223 -0.252 0.000 2.949 429 L HA 0.000 4.340 4.340 0.000 0.000 0.249 429 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 429 L CB 0.000 42.183 42.059 0.206 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502