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 3di6_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKXXXXTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLC KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN RGRQKVVTLT DTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DQSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSAG 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 0.000 177.356 177.300 0.093 0.000 1.155 1 P CA 0.000 63.139 63.100 0.065 0.000 0.800 1 P CB 0.000 31.729 31.700 0.049 0.000 0.726 2 I N 0.138 120.757 120.570 0.081 0.000 2.439 2 I HA 0.343 4.514 4.170 0.000 0.000 0.283 2 I C 0.277 176.452 176.117 0.096 0.000 1.023 2 I CA -0.721 60.638 61.300 0.099 0.000 1.100 2 I CB 1.923 39.971 38.000 0.081 0.000 1.238 2 I HN 0.390 nan 8.210 nan 0.000 0.445 3 S N 7.616 123.391 115.700 0.126 0.000 2.558 3 S HA 0.110 4.581 4.470 0.000 0.000 0.293 3 S C -1.173 173.517 174.600 0.150 0.000 1.292 3 S CA -0.684 57.608 58.200 0.154 0.000 1.063 3 S CB 0.609 63.916 63.200 0.180 0.000 0.831 3 S HN 0.511 nan 8.310 nan 0.000 0.499 4 P HA 0.069 nan 4.420 nan 0.000 0.245 4 P C 0.674 178.136 177.300 0.269 0.000 1.212 4 P CA -0.141 63.036 63.100 0.129 0.000 0.774 4 P CB -0.114 31.569 31.700 -0.029 0.000 0.999 5 I N 2.252 123.044 120.570 0.370 0.000 2.880 5 I HA -0.069 4.101 4.170 0.000 0.000 0.296 5 I C 0.893 177.098 176.117 0.148 0.000 1.220 5 I CA 0.225 61.685 61.300 0.267 0.000 1.435 5 I CB 0.381 38.435 38.000 0.090 0.000 1.339 5 I HN 0.129 nan 8.210 nan 0.000 0.583 6 E N 5.270 125.535 120.200 0.108 0.000 2.398 6 E HA 0.109 4.459 4.350 0.000 0.000 0.263 6 E C -0.340 176.295 176.600 0.059 0.000 1.046 6 E CA -0.600 55.848 56.400 0.079 0.000 0.908 6 E CB 0.512 30.251 29.700 0.065 0.000 0.963 6 E HN 0.661 nan 8.360 nan 0.000 0.431 7 T N -0.184 114.407 114.554 0.063 0.000 2.860 7 T HA 0.237 4.587 4.350 0.000 0.000 0.299 7 T C 0.327 175.062 174.700 0.058 0.000 1.045 7 T CA -0.931 61.207 62.100 0.063 0.000 1.071 7 T CB 1.060 69.971 68.868 0.072 0.000 0.985 7 T HN 0.328 nan 8.240 nan 0.000 0.537 8 V N 4.495 124.448 119.914 0.065 0.000 2.432 8 V HA 0.352 4.472 4.120 0.000 0.000 0.275 8 V C -1.785 174.362 176.094 0.089 0.000 1.043 8 V CA -1.820 60.524 62.300 0.074 0.000 0.925 8 V CB 0.767 32.640 31.823 0.085 0.000 0.985 8 V HN 0.861 nan 8.190 nan 0.000 0.466 9 P HA 0.272 nan 4.420 nan 0.000 0.271 9 P C -0.932 176.417 177.300 0.082 0.000 1.216 9 P CA 0.019 63.170 63.100 0.084 0.000 0.771 9 P CB 1.299 33.040 31.700 0.067 0.000 0.864 10 V N 3.861 123.821 119.914 0.077 0.000 2.789 10 V HA 0.454 4.574 4.120 0.000 0.000 0.311 10 V C 0.214 176.346 176.094 0.063 0.000 1.073 10 V CA -0.656 61.634 62.300 -0.017 0.000 0.921 10 V CB 2.383 34.040 31.823 -0.276 0.000 1.009 10 V HN 0.474 nan 8.190 nan 0.000 0.426 11 K N 2.808 123.213 120.400 0.008 0.000 2.340 11 K HA 0.715 5.035 4.320 0.000 0.000 0.244 11 K C -1.121 175.555 176.600 0.126 0.000 0.973 11 K CA -0.859 55.495 56.287 0.113 0.000 0.828 11 K CB 2.626 35.141 32.500 0.024 0.000 1.226 11 K HN 0.423 nan 8.250 nan 0.000 0.437 12 L N 1.504 122.794 121.223 0.113 0.000 2.468 12 L HA 0.279 4.619 4.340 0.000 0.000 0.254 12 L C 0.436 177.292 176.870 -0.023 0.000 1.171 12 L CA -0.512 54.332 54.840 0.007 0.000 0.809 12 L CB 0.226 42.174 42.059 -0.184 0.000 1.155 12 L HN 0.363 nan 8.230 nan 0.000 0.473 13 K N 1.318 121.697 120.400 -0.034 0.000 2.382 13 K HA 0.070 4.390 4.320 0.000 0.000 0.275 13 K C -1.567 175.019 176.600 -0.023 0.000 1.009 13 K CA -1.253 55.013 56.287 -0.036 0.000 0.970 13 K CB 0.461 32.943 32.500 -0.030 0.000 0.934 13 K HN 0.267 nan 8.250 nan 0.000 0.479 14 P HA -0.269 nan 4.420 nan 0.000 0.222 14 P C 1.078 178.379 177.300 0.003 0.000 1.159 14 P CA 1.735 64.832 63.100 -0.005 0.000 0.920 14 P CB 0.094 31.791 31.700 -0.006 0.000 0.793 15 G N -2.719 106.083 108.800 0.002 0.000 2.777 15 G HA2 0.085 4.045 3.960 0.000 0.000 0.211 15 G HA3 0.085 4.045 3.960 0.000 0.000 0.211 15 G C 0.581 175.489 174.900 0.013 0.000 1.149 15 G CA 0.087 45.193 45.100 0.010 0.000 0.785 15 G HN 0.213 nan 8.290 nan 0.000 0.536 16 M N 0.501 120.102 119.600 0.002 0.000 2.409 16 M HA 0.390 4.870 4.480 0.000 0.000 0.329 16 M C -0.910 175.382 176.300 -0.013 0.000 1.180 16 M CA -0.767 54.532 55.300 -0.001 0.000 1.053 16 M CB 1.785 34.378 32.600 -0.012 0.000 1.586 16 M HN -0.121 nan 8.290 nan 0.000 0.461 17 D N 0.423 120.829 120.400 0.010 0.000 2.384 17 D HA 0.524 5.164 4.640 0.000 0.000 0.250 17 D C -0.143 176.128 176.300 -0.048 0.000 1.029 17 D CA -0.114 53.906 54.000 0.033 0.000 0.990 17 D CB 1.520 42.405 40.800 0.141 0.000 1.175 17 D HN 0.674 nan 8.370 nan 0.000 0.532 18 G N 0.577 109.294 108.800 -0.139 0.000 2.664 18 G HA2 0.320 4.280 3.960 0.000 0.000 0.242 18 G HA3 0.320 4.280 3.960 0.000 0.000 0.242 18 G C -2.218 172.717 174.900 0.058 0.000 1.225 18 G CA -0.808 44.087 45.100 -0.342 0.000 0.849 18 G HN 0.451 nan 8.290 nan 0.000 0.581 19 P HA 0.241 nan 4.420 nan 0.000 0.275 19 P C -0.856 176.611 177.300 0.279 0.000 1.227 19 P CA -0.137 63.070 63.100 0.178 0.000 0.781 19 P CB 1.085 32.885 31.700 0.167 0.000 0.906 20 K N 2.300 122.828 120.400 0.214 0.000 2.954 20 K HA 0.329 4.650 4.320 0.000 0.000 0.171 20 K C -0.588 176.092 176.600 0.133 0.000 1.079 20 K CA -0.632 55.763 56.287 0.181 0.000 0.908 20 K CB 0.876 33.462 32.500 0.145 0.000 1.142 20 K HN 0.201 nan 8.250 nan 0.000 0.613 21 V N 1.210 121.206 119.914 0.138 0.000 2.539 21 V HA 0.261 4.382 4.120 0.000 0.000 0.292 21 V C 0.481 176.645 176.094 0.117 0.000 1.045 21 V CA -0.831 61.539 62.300 0.116 0.000 0.945 21 V CB 1.848 33.737 31.823 0.111 0.000 0.993 21 V HN 0.398 nan 8.190 nan 0.000 0.464 22 K N 2.569 123.038 120.400 0.114 0.000 2.205 22 K HA 0.296 4.616 4.320 0.000 0.000 0.279 22 K C -0.269 176.423 176.600 0.153 0.000 1.027 22 K CA -0.549 55.810 56.287 0.120 0.000 0.932 22 K CB 1.012 33.584 32.500 0.120 0.000 1.032 22 K HN 0.707 nan 8.250 nan 0.000 0.466 23 Q N 4.651 124.536 119.800 0.142 0.000 2.295 23 Q HA 0.019 4.360 4.340 0.000 0.000 0.259 23 Q C -1.177 174.947 176.000 0.206 0.000 0.976 23 Q CA -0.220 55.687 55.803 0.173 0.000 0.923 23 Q CB 0.505 29.327 28.738 0.139 0.000 1.185 23 Q HN 0.568 nan 8.270 nan 0.000 0.410 24 W N 7.040 128.375 121.300 0.057 0.000 2.210 24 W HA 0.223 4.883 4.660 0.000 0.000 0.330 24 W C -2.274 174.285 176.519 0.068 0.000 1.334 24 W CA -1.966 55.411 57.345 0.054 0.000 1.227 24 W CB 0.775 30.264 29.460 0.048 0.000 1.178 24 W HN 0.566 nan 8.180 nan 0.000 0.560 25 P HA -0.005 nan 4.420 nan 0.000 0.263 25 P C -0.307 176.899 177.300 -0.156 0.000 1.195 25 P CA 0.740 63.625 63.100 -0.358 0.000 0.762 25 P CB 0.397 31.792 31.700 -0.508 0.000 0.799 26 L N 1.896 123.124 121.223 0.008 0.000 2.376 26 L HA 0.431 4.771 4.340 0.000 0.000 0.267 26 L C 1.121 178.016 176.870 0.041 0.000 1.035 26 L CA -0.712 54.190 54.840 0.104 0.000 0.800 26 L CB 0.976 43.092 42.059 0.095 0.000 1.290 26 L HN 0.211 nan 8.230 nan 0.000 0.462 27 T N -0.291 114.294 114.554 0.052 0.000 2.910 27 T HA 0.054 4.404 4.350 0.000 0.000 0.293 27 T C 1.048 175.729 174.700 -0.033 0.000 1.015 27 T CA -0.241 61.873 62.100 0.023 0.000 1.094 27 T CB 0.879 69.780 68.868 0.055 0.000 0.968 27 T HN 0.574 nan 8.240 nan 0.000 0.521 28 E N 1.948 122.132 120.200 -0.028 0.000 2.097 28 E HA -0.222 4.128 4.350 0.000 0.000 0.196 28 E C 1.860 178.404 176.600 -0.092 0.000 1.000 28 E CA 1.630 58.000 56.400 -0.050 0.000 0.804 28 E CB 0.065 29.748 29.700 -0.027 0.000 0.740 28 E HN 0.665 nan 8.360 nan 0.000 0.454 29 E N 0.976 121.133 120.200 -0.072 0.000 2.070 29 E HA -0.203 4.147 4.350 0.000 0.000 0.197 29 E C 1.918 178.274 176.600 -0.406 0.000 1.004 29 E CA 1.362 57.693 56.400 -0.116 0.000 0.805 29 E CB -0.055 29.687 29.700 0.071 0.000 0.744 29 E HN 0.160 nan 8.360 nan 0.000 0.451 30 K N 0.199 120.373 120.400 -0.376 0.000 2.062 30 K HA -0.028 4.292 4.320 0.000 0.000 0.205 30 K C 2.231 178.589 176.600 -0.403 0.000 1.051 30 K CA 1.061 57.018 56.287 -0.550 0.000 0.941 30 K CB -0.169 32.124 32.500 -0.345 0.000 0.719 30 K HN 0.110 nan 8.250 nan 0.000 0.440 31 I N 1.574 122.009 120.570 -0.226 0.000 2.264 31 I HA -0.309 3.861 4.170 0.000 0.000 0.248 31 I C 2.600 178.615 176.117 -0.170 0.000 1.111 31 I CA 1.272 62.486 61.300 -0.143 0.000 1.382 31 I CB -0.205 37.748 38.000 -0.080 0.000 1.060 31 I HN 0.173 nan 8.210 nan 0.000 0.418 32 K N 1.330 121.601 120.400 -0.215 0.000 2.025 32 K HA -0.164 4.156 4.320 0.000 0.000 0.207 32 K C 2.245 178.682 176.600 -0.273 0.000 1.049 32 K CA 1.452 57.621 56.287 -0.196 0.000 0.933 32 K CB -0.109 32.291 32.500 -0.167 0.000 0.714 32 K HN 0.272 nan 8.250 nan 0.000 0.438 33 A N 1.414 123.922 122.820 -0.520 0.000 1.902 33 A HA -0.110 4.210 4.320 0.000 0.000 0.217 33 A C 2.127 179.514 177.584 -0.328 0.000 1.181 33 A CA 1.218 52.879 52.037 -0.626 0.000 0.623 33 A CB -0.580 17.516 19.000 -1.507 0.000 0.818 33 A HN 0.318 nan 8.150 nan 0.000 0.443 34 L N -0.617 120.436 121.223 -0.284 0.000 2.046 34 L HA -0.158 4.182 4.340 0.000 0.000 0.208 34 L C 2.544 179.375 176.870 -0.064 0.000 1.077 34 L CA 1.105 55.867 54.840 -0.129 0.000 0.747 34 L CB -0.630 41.384 42.059 -0.075 0.000 0.896 34 L HN 0.246 nan 8.230 nan 0.000 0.432 35 V N 0.008 119.886 119.914 -0.060 0.000 2.295 35 V HA -0.316 3.804 4.120 0.000 0.000 0.246 35 V C 2.492 178.571 176.094 -0.025 0.000 1.049 35 V CA 2.096 64.389 62.300 -0.011 0.000 1.024 35 V CB -0.488 31.327 31.823 -0.013 0.000 0.648 35 V HN 0.518 nan 8.190 nan 0.000 0.447 36 E N 0.113 120.281 120.200 -0.053 0.000 2.038 36 E HA -0.236 4.114 4.350 0.000 0.000 0.195 36 E C 2.202 178.787 176.600 -0.024 0.000 1.000 36 E CA 1.894 58.275 56.400 -0.033 0.000 0.803 36 E CB -0.205 29.474 29.700 -0.035 0.000 0.750 36 E HN 0.600 nan 8.360 nan 0.000 0.448 37 I N 0.547 121.097 120.570 -0.034 0.000 2.226 37 I HA -0.341 3.829 4.170 0.000 0.000 0.245 37 I C 2.576 178.661 176.117 -0.054 0.000 1.100 37 I CA 0.769 62.060 61.300 -0.015 0.000 1.374 37 I CB -0.214 37.787 38.000 0.002 0.000 1.057 37 I HN 0.363 nan 8.210 nan 0.000 0.413 38 C N 0.009 119.247 119.300 -0.102 0.000 2.466 38 C HA -0.130 4.330 4.460 0.000 0.000 0.278 38 C C 2.996 177.872 174.990 -0.190 0.000 1.288 38 C CA 1.295 60.160 59.018 -0.255 0.000 1.722 38 C CB -1.019 26.474 27.740 -0.412 0.000 2.017 38 C HN 0.494 nan 8.230 nan 0.000 0.488 39 T N 0.498 115.021 114.554 -0.052 0.000 2.624 39 T HA -0.288 4.062 4.350 0.000 0.000 0.268 39 T C 1.729 176.421 174.700 -0.013 0.000 1.041 39 T CA 2.133 64.237 62.100 0.006 0.000 1.159 39 T CB -0.435 68.444 68.868 0.018 0.000 0.863 39 T HN 0.720 nan 8.240 nan 0.000 0.434 40 E N 0.171 120.361 120.200 -0.018 0.000 2.085 40 E HA -0.139 4.211 4.350 0.000 0.000 0.194 40 E C 2.214 178.804 176.600 -0.016 0.000 0.994 40 E CA 1.115 57.512 56.400 -0.005 0.000 0.801 40 E CB -0.157 29.550 29.700 0.012 0.000 0.743 40 E HN 0.513 nan 8.360 nan 0.000 0.453 41 M N 0.212 119.778 119.600 -0.056 0.000 2.200 41 M HA -0.112 4.369 4.480 0.000 0.000 0.265 41 M C 2.340 178.578 176.300 -0.102 0.000 1.066 41 M CA 1.182 56.426 55.300 -0.095 0.000 1.127 41 M CB -0.129 32.357 32.600 -0.190 0.000 1.379 41 M HN 0.138 nan 8.290 nan 0.000 0.420 42 E N 0.969 121.115 120.200 -0.090 0.000 2.051 42 E HA -0.227 4.123 4.350 0.000 0.000 0.192 42 E C 1.685 178.285 176.600 -0.000 0.000 0.991 42 E CA 1.384 57.776 56.400 -0.013 0.000 0.799 42 E CB 0.136 29.889 29.700 0.089 0.000 0.748 42 E HN 0.349 nan 8.360 nan 0.000 0.449 43 K N 0.131 120.531 120.400 0.001 0.000 2.442 43 K HA -0.088 4.232 4.320 0.000 0.000 0.198 43 K C 1.115 177.717 176.600 0.004 0.000 1.042 43 K CA 0.982 57.273 56.287 0.006 0.000 0.958 43 K CB 0.177 32.682 32.500 0.008 0.000 0.766 43 K HN 0.170 nan 8.250 nan 0.000 0.474 44 E N -1.067 119.132 120.200 -0.001 0.000 2.501 44 E HA 0.115 4.466 4.350 0.000 0.000 0.201 44 E C 0.559 177.159 176.600 0.001 0.000 1.016 44 E CA 0.220 56.624 56.400 0.007 0.000 0.920 44 E CB 0.991 30.704 29.700 0.023 0.000 1.023 44 E HN 0.374 nan 8.360 nan 0.000 0.474 45 G N 2.072 110.865 108.800 -0.013 0.000 2.176 45 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 45 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 45 G C 1.155 176.031 174.900 -0.040 0.000 0.979 45 G CA 0.511 45.603 45.100 -0.014 0.000 0.641 45 G HN 0.076 nan 8.290 nan 0.000 0.530 46 K N 0.128 120.475 120.400 -0.089 0.000 2.103 46 K HA 0.191 4.511 4.320 0.000 0.000 0.204 46 K C 1.625 178.078 176.600 -0.246 0.000 1.052 46 K CA 1.686 57.864 56.287 -0.181 0.000 0.945 46 K CB -0.173 32.140 32.500 -0.312 0.000 0.722 46 K HN 0.932 nan 8.250 nan 0.000 0.443 47 I N -3.156 117.280 120.570 -0.224 0.000 2.934 47 I HA 0.442 4.612 4.170 0.000 0.000 0.306 47 I C -0.946 175.185 176.117 0.024 0.000 1.110 47 I CA -0.916 60.272 61.300 -0.187 0.000 1.019 47 I CB 2.624 40.397 38.000 -0.378 0.000 1.227 47 I HN -0.327 nan 8.210 nan 0.000 0.434 48 S N 2.156 117.918 115.700 0.104 0.000 2.547 48 S HA 0.440 4.910 4.470 0.000 0.000 0.281 48 S C -0.781 173.806 174.600 -0.022 0.000 1.118 48 S CA -0.978 57.265 58.200 0.071 0.000 0.947 48 S CB 1.879 65.078 63.200 -0.002 0.000 1.053 48 S HN 0.490 nan 8.310 nan 0.000 0.482 49 K N 2.418 122.694 120.400 -0.207 0.000 2.436 49 K HA 0.336 4.656 4.320 0.000 0.000 0.275 49 K C -0.052 176.385 176.600 -0.272 0.000 0.999 49 K CA 0.154 56.159 56.287 -0.469 0.000 0.980 49 K CB 0.188 32.426 32.500 -0.435 0.000 0.919 49 K HN 0.663 nan 8.250 nan 0.000 0.484 50 I N -2.251 118.149 120.570 -0.283 0.000 2.828 50 I HA 0.476 4.646 4.170 0.000 0.000 0.302 50 I C 0.301 176.319 176.117 -0.165 0.000 1.101 50 I CA -1.183 60.009 61.300 -0.180 0.000 1.031 50 I CB 1.921 39.836 38.000 -0.142 0.000 1.231 50 I HN 0.526 nan 8.210 nan 0.000 0.427 51 G N 2.684 111.411 108.800 -0.123 0.000 2.684 51 G HA2 0.408 4.369 3.960 0.000 0.000 0.255 51 G HA3 0.408 4.369 3.960 0.000 0.000 0.255 51 G C -1.697 173.141 174.900 -0.103 0.000 1.219 51 G CA -0.972 44.064 45.100 -0.107 0.000 0.901 51 G HN 0.672 nan 8.290 nan 0.000 0.548 52 P HA 0.047 nan 4.420 nan 0.000 0.249 52 P C 1.025 178.274 177.300 -0.086 0.000 1.229 52 P CA 0.538 63.587 63.100 -0.085 0.000 0.788 52 P CB 0.297 31.953 31.700 -0.074 0.000 1.072 53 E N -0.155 119.994 120.200 -0.086 0.000 2.106 53 E HA -0.132 4.218 4.350 0.000 0.000 0.192 53 E C 1.220 177.747 176.600 -0.121 0.000 0.984 53 E CA 0.208 56.553 56.400 -0.091 0.000 0.806 53 E CB -0.922 28.732 29.700 -0.077 0.000 0.750 53 E HN 0.000 nan 8.360 nan 0.000 0.458 54 N N 2.389 121.018 118.700 -0.118 0.000 2.414 54 N HA -0.036 4.704 4.740 0.000 0.000 0.268 54 N C -1.568 173.823 175.510 -0.198 0.000 1.286 54 N CA -0.714 52.251 53.050 -0.143 0.000 0.896 54 N CB 1.079 39.520 38.487 -0.076 0.000 1.093 54 N HN 0.124 nan 8.380 nan 0.000 0.480 55 P HA 0.080 nan 4.420 nan 0.000 0.261 55 P C -0.703 176.398 177.300 -0.333 0.000 1.268 55 P CA 0.240 63.111 63.100 -0.381 0.000 0.833 55 P CB 0.075 31.488 31.700 -0.479 0.000 1.231 56 Y N 0.836 121.150 120.300 0.025 0.000 2.376 56 Y HA 0.577 5.127 4.550 0.000 0.000 0.325 56 Y C 0.849 176.791 175.900 0.071 0.000 1.199 56 Y CA -0.740 57.399 58.100 0.065 0.000 1.206 56 Y CB 0.667 39.179 38.460 0.086 0.000 1.229 56 Y HN -0.136 nan 8.280 nan 0.000 0.480 57 N N -0.762 118.104 118.700 0.275 0.000 2.555 57 N HA 0.466 5.207 4.740 0.000 0.000 0.265 57 N C -1.872 173.765 175.510 0.213 0.000 1.135 57 N CA -0.423 52.755 53.050 0.214 0.000 0.925 57 N CB 1.714 40.291 38.487 0.149 0.000 1.662 57 N HN 0.550 nan 8.380 nan 0.000 0.489 58 T N 2.665 117.351 114.554 0.220 0.000 2.861 58 T HA 0.578 4.928 4.350 0.000 0.000 0.287 58 T C -2.748 172.019 174.700 0.112 0.000 1.003 58 T CA -1.028 61.161 62.100 0.148 0.000 0.977 58 T CB 1.930 70.865 68.868 0.112 0.000 0.996 58 T HN 0.322 nan 8.240 nan 0.000 0.448 59 P HA 0.275 nan 4.420 nan 0.000 0.269 59 P C -0.891 176.422 177.300 0.022 0.000 1.209 59 P CA -0.414 62.731 63.100 0.075 0.000 0.776 59 P CB 0.426 32.157 31.700 0.052 0.000 0.876 60 V N -0.331 119.645 119.914 0.102 0.000 2.914 60 V HA 0.733 4.853 4.120 0.000 0.000 0.314 60 V C -0.860 175.372 176.094 0.230 0.000 1.084 60 V CA -0.932 61.409 62.300 0.068 0.000 0.963 60 V CB 2.086 33.929 31.823 0.034 0.000 1.025 60 V HN 0.472 nan 8.190 nan 0.000 0.432 61 F N 0.913 120.854 119.950 -0.015 0.000 2.643 61 F HA 0.886 5.413 4.527 0.000 0.000 0.314 61 F C -0.301 175.520 175.800 0.035 0.000 1.096 61 F CA -0.398 57.619 58.000 0.028 0.000 0.953 61 F CB 2.170 41.189 39.000 0.032 0.000 1.345 61 F HN 0.964 nan 8.300 nan 0.000 0.468 62 A N 4.288 126.759 122.820 -0.581 0.000 2.371 62 A HA 0.791 5.111 4.320 0.000 0.000 0.311 62 A C -1.883 175.543 177.584 -0.263 0.000 1.068 62 A CA -0.626 51.240 52.037 -0.283 0.000 0.744 62 A CB 1.477 20.286 19.000 -0.319 0.000 1.239 62 A HN 0.803 nan 8.150 nan 0.000 0.435 63 I N 1.416 122.059 120.570 0.122 0.000 2.730 63 I HA 0.422 4.592 4.170 0.000 0.000 0.298 63 I C -0.302 175.844 176.117 0.048 0.000 1.089 63 I CA -0.874 60.503 61.300 0.128 0.000 1.041 63 I CB 1.812 39.895 38.000 0.138 0.000 1.235 63 I HN 0.593 nan 8.210 nan 0.000 0.423 70 K N 2.630 122.899 120.400 -0.218 0.000 2.847 70 K HA -0.045 4.276 4.320 0.000 0.000 1.023 70 K C -2.214 174.213 176.600 -0.288 0.000 1.074 70 K CA -0.681 55.508 56.287 -0.163 0.000 0.992 70 K CB -1.182 31.238 32.500 -0.134 0.000 3.427 70 K HN 0.550 nan 8.250 nan 0.000 0.138 71 W N 3.098 124.384 121.300 -0.024 0.000 2.739 71 W HA 0.530 5.190 4.660 0.000 0.000 0.331 71 W C -0.024 176.478 176.519 -0.028 0.000 1.049 71 W CA -0.917 56.408 57.345 -0.034 0.000 1.234 71 W CB 2.022 31.460 29.460 -0.035 0.000 1.404 71 W HN 0.292 nan 8.180 nan 0.000 0.477 72 R N 3.041 123.727 120.500 0.311 0.000 2.480 72 R HA 0.273 4.613 4.340 0.000 0.000 0.306 72 R C -0.639 175.749 176.300 0.146 0.000 0.958 72 R CA -1.098 55.103 56.100 0.168 0.000 0.861 72 R CB 2.209 32.569 30.300 0.099 0.000 1.171 72 R HN 0.501 nan 8.270 nan 0.000 0.445 73 K N 3.541 124.003 120.400 0.103 0.000 2.312 73 K HA 0.181 4.501 4.320 0.000 0.000 0.287 73 K C -0.937 175.707 176.600 0.073 0.000 1.062 73 K CA -0.363 55.959 56.287 0.059 0.000 0.934 73 K CB 0.552 33.077 32.500 0.043 0.000 1.027 73 K HN 0.236 nan 8.250 nan 0.000 0.478 74 L N 6.032 127.298 121.223 0.072 0.000 2.345 74 L HA 0.297 4.637 4.340 0.000 0.000 0.274 74 L C -1.315 175.563 176.870 0.013 0.000 0.999 74 L CA -0.602 54.290 54.840 0.087 0.000 0.849 74 L CB 1.743 43.903 42.059 0.168 0.000 1.220 74 L HN 0.354 nan 8.230 nan 0.000 0.422 75 V N 3.406 123.258 119.914 -0.104 0.000 2.407 75 V HA 0.252 4.373 4.120 0.000 0.000 0.278 75 V C -0.217 175.660 176.094 -0.361 0.000 1.037 75 V CA -0.595 61.487 62.300 -0.363 0.000 0.900 75 V CB 1.530 32.902 31.823 -0.751 0.000 0.983 75 V HN 0.661 nan 8.190 nan 0.000 0.459 76 D N 3.884 124.114 120.400 -0.284 0.000 2.453 76 D HA 0.197 4.837 4.640 0.000 0.000 0.223 76 D C 0.380 176.598 176.300 -0.136 0.000 1.183 76 D CA -0.085 53.832 54.000 -0.138 0.000 0.933 76 D CB 0.021 40.777 40.800 -0.074 0.000 1.038 76 D HN 0.447 nan 8.370 nan 0.000 0.513 77 F N 1.872 121.879 119.950 0.094 0.000 2.731 77 F HA 0.191 4.718 4.527 0.000 0.000 0.304 77 F C 2.167 178.044 175.800 0.127 0.000 1.133 77 F CA -0.407 57.676 58.000 0.138 0.000 1.380 77 F CB 0.196 39.316 39.000 0.201 0.000 1.079 77 F HN 0.222 nan 8.300 nan 0.000 0.550 78 R N 0.422 121.049 120.500 0.212 0.000 2.113 78 R HA -0.197 4.143 4.340 0.000 0.000 0.244 78 R C 2.047 178.436 176.300 0.148 0.000 1.142 78 R CA 1.679 57.867 56.100 0.146 0.000 0.953 78 R CB -0.260 30.088 30.300 0.079 0.000 0.860 78 R HN 0.269 nan 8.270 nan 0.000 0.438 79 E N 0.575 120.864 120.200 0.149 0.000 2.047 79 E HA -0.171 4.179 4.350 0.000 0.000 0.191 79 E C 2.025 178.726 176.600 0.169 0.000 0.987 79 E CA 0.750 57.231 56.400 0.135 0.000 0.799 79 E CB -0.315 29.457 29.700 0.120 0.000 0.752 79 E HN 0.126 nan 8.360 nan 0.000 0.449 80 L N 2.295 123.669 121.223 0.252 0.000 1.990 80 L HA -0.216 4.124 4.340 0.000 0.000 0.213 80 L C 1.629 178.677 176.870 0.295 0.000 1.072 80 L CA 1.827 56.843 54.840 0.294 0.000 0.755 80 L CB -0.916 41.412 42.059 0.449 0.000 0.889 80 L HN 0.003 nan 8.230 nan 0.000 0.432 81 N N 0.299 119.172 118.700 0.289 0.000 2.061 81 N HA -0.237 4.503 4.740 0.000 0.000 0.193 81 N C 1.786 177.357 175.510 0.102 0.000 1.030 81 N CA 1.839 54.989 53.050 0.167 0.000 0.856 81 N CB -0.357 38.202 38.487 0.120 0.000 1.023 81 N HN 0.441 nan 8.380 nan 0.000 0.424 82 K N 0.393 120.849 120.400 0.094 0.000 2.160 82 K HA -0.060 4.260 4.320 0.000 0.000 0.206 82 K C 1.875 178.506 176.600 0.051 0.000 1.047 82 K CA 1.124 57.446 56.287 0.058 0.000 0.930 82 K CB -0.040 32.493 32.500 0.055 0.000 0.720 82 K HN 0.192 nan 8.250 nan 0.000 0.450 83 R N 0.182 120.726 120.500 0.073 0.000 2.280 83 R HA 0.010 4.350 4.340 0.000 0.000 0.195 83 R C 0.840 177.173 176.300 0.056 0.000 0.935 83 R CA 0.518 56.644 56.100 0.043 0.000 1.033 83 R CB 0.424 30.734 30.300 0.016 0.000 0.964 83 R HN 0.124 nan 8.270 nan 0.000 0.489 84 T N -0.219 114.407 114.554 0.120 0.000 2.907 84 T HA 0.158 4.508 4.350 0.000 0.000 0.284 84 T C 0.155 174.833 174.700 -0.036 0.000 1.004 84 T CA -1.019 61.172 62.100 0.152 0.000 1.063 84 T CB 1.480 70.599 68.868 0.418 0.000 0.992 84 T HN 0.218 nan 8.240 nan 0.000 0.483 85 Q N 2.629 122.327 119.800 -0.169 0.000 2.523 85 Q HA 0.102 4.442 4.340 0.000 0.000 0.283 85 Q C -0.687 175.016 176.000 -0.495 0.000 1.140 85 Q CA -0.241 55.361 55.803 -0.335 0.000 0.981 85 Q CB 0.176 28.652 28.738 -0.436 0.000 1.310 85 Q HN 0.580 nan 8.270 nan 0.000 0.483 86 D N 0.506 120.687 120.400 -0.366 0.000 2.339 86 D HA 0.288 4.929 4.640 0.000 0.000 0.245 86 D C -0.767 175.249 176.300 -0.473 0.000 1.115 86 D CA 0.169 54.005 54.000 -0.274 0.000 0.917 86 D CB 0.445 41.181 40.800 -0.106 0.000 1.192 86 D HN 0.345 nan 8.370 nan 0.000 0.428 87 F N -0.256 119.656 119.950 -0.064 0.000 2.598 87 F HA 0.275 4.802 4.527 0.000 0.000 0.327 87 F C 0.429 176.281 175.800 0.086 0.000 1.057 87 F CA -1.199 56.788 58.000 -0.022 0.000 0.957 87 F CB 1.073 40.002 39.000 -0.119 0.000 1.278 87 F HN 0.262 nan 8.300 nan 0.000 0.484 88 W N 2.282 123.660 121.300 0.130 0.000 2.193 88 W HA 0.118 4.779 4.660 0.001 0.000 0.338 88 W C 0.101 176.651 176.519 0.053 0.000 1.310 88 W CA -0.317 57.065 57.345 0.061 0.000 1.243 88 W CB 0.706 30.192 29.460 0.044 0.000 1.165 88 W HN 0.502 nan 8.180 nan 0.000 0.566 89 E N 1.940 121.514 120.200 -1.043 0.000 2.437 89 E HA -0.062 4.289 4.350 0.000 0.000 0.263 89 E C 0.780 176.936 176.600 -0.740 0.000 1.030 89 E CA 0.199 56.075 56.400 -0.873 0.000 0.934 89 E CB 1.272 30.401 29.700 -0.952 0.000 0.943 89 E HN 0.317 nan 8.360 nan 0.000 0.444 90 V N 2.254 121.956 119.914 -0.353 0.000 2.488 90 V HA -0.083 4.037 4.120 0.000 0.000 0.246 90 V C 0.209 176.238 176.094 -0.109 0.000 1.046 90 V CA 1.274 63.471 62.300 -0.172 0.000 1.053 90 V CB -0.435 31.328 31.823 -0.100 0.000 0.679 90 V HN 0.573 nan 8.190 nan 0.000 0.458 91 Q N -1.829 117.898 119.800 -0.122 0.000 2.418 91 Q HA 0.469 4.810 4.340 0.000 0.000 0.282 91 Q C -0.112 175.856 176.000 -0.054 0.000 1.044 91 Q CA -0.527 55.264 55.803 -0.021 0.000 0.813 91 Q CB 1.985 30.775 28.738 0.087 0.000 1.428 91 Q HN -0.006 nan 8.270 nan 0.000 0.402 92 L N -0.024 121.207 121.223 0.013 0.000 2.554 92 L HA 0.526 4.866 4.340 0.000 0.000 0.226 92 L C 0.082 176.977 176.870 0.041 0.000 1.137 92 L CA 1.514 56.368 54.840 0.022 0.000 0.863 92 L CB -0.080 42.023 42.059 0.074 0.000 0.985 92 L HN 0.710 nan 8.230 nan 0.000 0.451 93 G N -0.917 107.925 108.800 0.070 0.000 2.368 93 G HA2 0.369 4.329 3.960 0.000 0.000 0.293 93 G HA3 0.369 4.329 3.960 0.000 0.000 0.293 93 G C -1.540 173.450 174.900 0.150 0.000 1.467 93 G CA -0.246 44.908 45.100 0.089 0.000 0.804 93 G HN 0.296 nan 8.290 nan 0.000 0.535 94 I N -1.186 119.484 120.570 0.167 0.000 2.607 94 I HA 0.788 4.959 4.170 0.000 0.000 0.305 94 I C -2.301 173.890 176.117 0.123 0.000 0.995 94 I CA -2.433 59.013 61.300 0.244 0.000 1.148 94 I CB 1.774 39.964 38.000 0.317 0.000 1.323 94 I HN 0.227 nan 8.210 nan 0.000 0.461 95 P HA 0.155 nan 4.420 nan 0.000 0.271 95 P C -1.046 176.195 177.300 -0.099 0.000 1.218 95 P CA 0.157 63.146 63.100 -0.185 0.000 0.780 95 P CB 0.305 31.666 31.700 -0.565 0.000 0.901 96 H N 3.507 122.398 119.070 -0.297 0.000 2.489 96 H HA 0.172 4.729 4.556 0.000 0.000 0.322 96 H C -1.702 173.265 175.328 -0.601 0.000 1.091 96 H CA -2.028 53.757 56.048 -0.438 0.000 1.291 96 H CB 1.439 30.936 29.762 -0.442 0.000 1.436 96 H HN 0.196 nan 8.280 nan 0.000 0.480 97 P HA -0.199 nan 4.420 nan 0.000 0.216 97 P C 1.193 178.172 177.300 -0.533 0.000 1.154 97 P CA 2.243 64.822 63.100 -0.867 0.000 0.865 97 P CB 0.047 30.759 31.700 -1.647 0.000 0.789 98 A N -0.441 122.111 122.820 -0.446 0.000 2.032 98 A HA -0.144 4.176 4.320 0.000 0.000 0.221 98 A C 2.399 180.155 177.584 0.288 0.000 1.165 98 A CA 2.096 54.223 52.037 0.150 0.000 0.645 98 A CB -1.770 17.427 19.000 0.328 0.000 0.807 98 A HN 0.335 nan 8.150 nan 0.000 0.453 99 G N -1.024 107.707 108.800 -0.115 0.000 2.623 99 G HA2 0.264 4.224 3.960 0.000 0.000 0.214 99 G HA3 0.264 4.224 3.960 0.000 0.000 0.214 99 G C 0.585 175.521 174.900 0.061 0.000 1.138 99 G CA -0.165 44.799 45.100 -0.227 0.000 0.794 99 G HN 0.422 nan 8.290 nan 0.000 0.535 100 L N 0.998 122.270 121.223 0.081 0.000 2.410 100 L HA 0.233 4.574 4.340 0.000 0.000 0.273 100 L C 0.681 177.665 176.870 0.190 0.000 1.152 100 L CA -0.393 54.481 54.840 0.057 0.000 0.855 100 L CB 1.013 43.024 42.059 -0.080 0.000 1.129 100 L HN -0.003 nan 8.230 nan 0.000 0.463 101 K N 3.895 124.368 120.400 0.121 0.000 2.298 101 K HA 0.109 4.429 4.320 0.000 0.000 0.280 101 K C -0.007 176.556 176.600 -0.061 0.000 1.032 101 K CA -0.519 55.824 56.287 0.094 0.000 0.958 101 K CB 0.679 33.221 32.500 0.071 0.000 0.978 101 K HN 0.395 nan 8.250 nan 0.000 0.472 102 K N 3.723 124.099 120.400 -0.039 0.000 2.416 102 K HA 0.019 4.339 4.320 0.000 0.000 0.283 102 K C -0.598 175.939 176.600 -0.105 0.000 1.037 102 K CA 0.096 56.298 56.287 -0.141 0.000 0.995 102 K CB 0.526 33.050 32.500 0.039 0.000 0.938 102 K HN 0.357 nan 8.250 nan 0.000 0.475 103 K N 3.332 123.645 120.400 -0.146 0.000 2.156 103 K HA 0.120 4.440 4.320 0.000 0.000 0.254 103 K C 0.649 177.200 176.600 -0.082 0.000 0.950 103 K CA -0.417 55.816 56.287 -0.090 0.000 0.849 103 K CB 1.605 34.057 32.500 -0.081 0.000 1.100 103 K HN 0.481 nan 8.250 nan 0.000 0.434 104 K N 0.433 120.787 120.400 -0.078 0.000 2.057 104 K HA -0.020 4.300 4.320 0.000 0.000 0.207 104 K C -0.118 176.406 176.600 -0.126 0.000 1.049 104 K CA 1.204 57.443 56.287 -0.079 0.000 0.931 104 K CB 0.268 32.726 32.500 -0.069 0.000 0.714 104 K HN 0.439 nan 8.250 nan 0.000 0.440 105 S N -0.458 115.100 115.700 -0.236 0.000 2.541 105 S HA 0.503 4.973 4.470 0.000 0.000 0.280 105 S C -1.535 172.914 174.600 -0.252 0.000 1.112 105 S CA -0.931 57.055 58.200 -0.358 0.000 0.925 105 S CB 2.599 65.277 63.200 -0.870 0.000 1.067 105 S HN -0.046 nan 8.310 nan 0.000 0.479 106 V N 2.444 122.372 119.914 0.023 0.000 2.623 106 V HA 0.591 4.711 4.120 0.000 0.000 0.304 106 V C -0.520 175.820 176.094 0.410 0.000 1.054 106 V CA -0.560 61.882 62.300 0.237 0.000 0.882 106 V CB 2.161 34.173 31.823 0.316 0.000 1.002 106 V HN 0.935 nan 8.190 nan 0.000 0.424 107 T N 3.468 118.219 114.554 0.328 0.000 2.885 107 T HA 0.658 5.008 4.350 0.000 0.000 0.285 107 T C -0.476 174.190 174.700 -0.058 0.000 1.019 107 T CA -0.566 61.666 62.100 0.220 0.000 1.010 107 T CB 2.059 71.022 68.868 0.158 0.000 1.022 107 T HN 0.348 nan 8.240 nan 0.000 0.466 108 V N 3.710 123.506 119.914 -0.197 0.000 2.394 108 V HA 0.469 4.589 4.120 0.000 0.000 0.282 108 V C -0.358 175.578 176.094 -0.262 0.000 1.031 108 V CA -0.765 61.247 62.300 -0.480 0.000 0.881 108 V CB 0.901 32.342 31.823 -0.637 0.000 0.982 108 V HN 0.663 nan 8.190 nan 0.000 0.451 109 L N 5.252 126.308 121.223 -0.278 0.000 2.313 109 L HA 0.596 4.936 4.340 0.000 0.000 0.283 109 L C -0.563 176.202 176.870 -0.176 0.000 1.013 109 L CA -0.675 54.065 54.840 -0.167 0.000 0.816 109 L CB 1.896 43.880 42.059 -0.125 0.000 1.236 109 L HN 0.696 nan 8.230 nan 0.000 0.419 110 D N 3.198 123.528 120.400 -0.117 0.000 2.349 110 D HA 0.241 4.882 4.640 0.000 0.000 0.232 110 D C -0.244 176.022 176.300 -0.057 0.000 1.071 110 D CA -0.501 53.443 54.000 -0.093 0.000 0.832 110 D CB 2.065 42.816 40.800 -0.082 0.000 1.086 110 D HN 0.053 nan 8.370 nan 0.000 0.504 111 V N 2.281 122.177 119.914 -0.029 0.000 2.529 111 V HA 0.356 4.476 4.120 0.000 0.000 0.292 111 V C 1.422 177.501 176.094 -0.025 0.000 1.028 111 V CA -0.103 62.207 62.300 0.018 0.000 1.074 111 V CB 0.813 32.720 31.823 0.140 0.000 0.958 111 V HN 0.710 nan 8.190 nan 0.000 0.481 112 G N 2.898 111.689 108.800 -0.015 0.000 2.390 112 G HA2 0.355 4.316 3.960 0.000 0.000 0.270 112 G HA3 0.355 4.316 3.960 0.000 0.000 0.270 112 G C 0.074 174.961 174.900 -0.021 0.000 1.211 112 G CA -0.283 44.794 45.100 -0.037 0.000 0.842 112 G HN 0.893 nan 8.290 nan 0.000 0.519 113 D N 0.798 121.151 120.400 -0.078 0.000 2.697 113 D HA -0.257 4.384 4.640 0.000 0.000 0.235 113 D C 1.686 177.976 176.300 -0.018 0.000 1.167 113 D CA 0.835 54.785 54.000 -0.083 0.000 0.656 113 D CB -0.836 39.983 40.800 0.032 0.000 1.025 113 D HN 0.656 nan 8.370 nan 0.000 0.419 114 A N 0.043 122.785 122.820 -0.130 0.000 1.870 114 A HA -0.278 4.042 4.320 0.000 0.000 0.219 114 A C 1.935 179.646 177.584 0.211 0.000 1.224 114 A CA 1.915 53.904 52.037 -0.081 0.000 0.650 114 A CB -0.993 17.545 19.000 -0.771 0.000 0.836 114 A HN 0.626 nan 8.150 nan 0.000 0.454 115 Y N -2.243 117.985 120.300 -0.118 0.000 2.128 115 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 115 Y C 2.366 178.496 175.900 0.383 0.000 1.154 115 Y CA 0.794 58.968 58.100 0.123 0.000 1.149 115 Y CB -0.344 38.139 38.460 0.039 0.000 0.976 115 Y HN 0.328 nan 8.280 nan 0.000 0.505 116 F N -0.170 119.935 119.950 0.258 0.000 2.546 116 F HA -0.126 4.401 4.527 0.000 0.000 0.298 116 F C 2.131 178.036 175.800 0.175 0.000 1.120 116 F CA 0.542 58.666 58.000 0.208 0.000 1.456 116 F CB -0.932 38.164 39.000 0.161 0.000 1.088 116 F HN -0.120 nan 8.300 nan 0.000 0.572 117 S N -0.758 115.165 115.700 0.371 0.000 2.631 117 S HA 0.157 4.627 4.470 0.000 0.000 0.217 117 S C 0.468 175.219 174.600 0.251 0.000 0.958 117 S CA 0.079 58.441 58.200 0.270 0.000 0.920 117 S CB 0.001 63.348 63.200 0.245 0.000 0.776 117 S HN -0.097 nan 8.310 nan 0.000 0.517 118 V N 4.095 124.177 119.914 0.280 0.000 2.531 118 V HA 0.397 4.517 4.120 0.000 0.000 0.301 118 V C -2.502 173.693 176.094 0.169 0.000 1.034 118 V CA -2.333 60.096 62.300 0.214 0.000 0.865 118 V CB 2.093 34.063 31.823 0.245 0.000 0.995 118 V HN 0.023 nan 8.190 nan 0.000 0.424 119 P HA 0.231 nan 4.420 nan 0.000 0.275 119 P C -0.778 176.577 177.300 0.090 0.000 1.228 119 P CA -0.337 62.824 63.100 0.102 0.000 0.786 119 P CB 1.398 33.151 31.700 0.089 0.000 0.927 120 L N 2.505 123.774 121.223 0.077 0.000 2.334 120 L HA 0.373 4.713 4.340 0.000 0.000 0.277 120 L C 0.179 177.095 176.870 0.076 0.000 1.075 120 L CA -0.470 54.402 54.840 0.055 0.000 0.804 120 L CB 0.281 42.349 42.059 0.014 0.000 1.174 120 L HN 0.250 nan 8.230 nan 0.000 0.438 121 D N 2.650 123.105 120.400 0.092 0.000 2.581 121 D HA -0.125 4.516 4.640 0.000 0.000 0.238 121 D C 1.047 177.423 176.300 0.127 0.000 1.145 121 D CA 0.836 54.906 54.000 0.117 0.000 0.866 121 D CB 0.731 41.619 40.800 0.148 0.000 1.151 121 D HN 0.748 nan 8.370 nan 0.000 0.500 122 E N 2.172 122.426 120.200 0.091 0.000 2.085 122 E HA -0.218 4.132 4.350 0.000 0.000 0.194 122 E C 0.818 177.454 176.600 0.061 0.000 0.994 122 E CA 1.320 57.759 56.400 0.064 0.000 0.801 122 E CB 0.239 29.968 29.700 0.048 0.000 0.743 122 E HN 0.551 nan 8.360 nan 0.000 0.453 123 D N -0.698 119.758 120.400 0.093 0.000 2.310 123 D HA -0.129 4.511 4.640 0.000 0.000 0.212 123 D C 1.295 177.664 176.300 0.116 0.000 0.965 123 D CA 0.614 54.668 54.000 0.089 0.000 0.879 123 D CB -0.078 40.796 40.800 0.123 0.000 0.921 123 D HN 0.228 nan 8.370 nan 0.000 0.510 124 F N 1.002 120.966 119.950 0.024 0.000 2.656 124 F HA 0.135 4.662 4.527 0.000 0.000 0.291 124 F C 2.141 177.910 175.800 -0.052 0.000 1.122 124 F CA -0.008 58.039 58.000 0.077 0.000 1.427 124 F CB 0.322 39.388 39.000 0.110 0.000 1.125 124 F HN -0.284 nan 8.300 nan 0.000 0.583 125 R N 1.127 121.620 120.500 -0.012 0.000 2.133 125 R HA -0.241 4.099 4.340 0.000 0.000 0.247 125 R C 2.138 178.347 176.300 -0.152 0.000 1.151 125 R CA 2.146 58.215 56.100 -0.051 0.000 0.971 125 R CB -0.536 29.766 30.300 0.004 0.000 0.866 125 R HN 0.387 nan 8.270 nan 0.000 0.447 126 K N -0.333 119.902 120.400 -0.275 0.000 2.152 126 K HA -0.190 4.131 4.320 0.000 0.000 0.206 126 K C 1.259 177.689 176.600 -0.285 0.000 1.048 126 K CA 1.711 57.840 56.287 -0.264 0.000 0.933 126 K CB -0.406 31.915 32.500 -0.298 0.000 0.721 126 K HN 0.225 nan 8.250 nan 0.000 0.447 127 Y N 2.321 122.375 120.300 -0.411 0.000 2.571 127 Y HA -0.044 4.506 4.550 0.000 0.000 0.294 127 Y C 2.117 177.876 175.900 -0.234 0.000 1.141 127 Y CA 1.073 58.839 58.100 -0.557 0.000 1.308 127 Y CB -0.459 37.403 38.460 -0.998 0.000 1.002 127 Y HN 0.304 nan 8.280 nan 0.000 0.551 128 T N -2.145 112.405 114.554 -0.007 0.000 3.235 128 T HA 0.504 4.854 4.350 0.000 0.000 0.251 128 T C 0.733 175.685 174.700 0.421 0.000 1.060 128 T CA -0.105 62.137 62.100 0.236 0.000 0.949 128 T CB -0.731 68.242 68.868 0.174 0.000 1.020 128 T HN 0.199 nan 8.240 nan 0.000 0.564 129 A N 1.805 124.794 122.820 0.282 0.000 2.511 129 A HA 0.565 4.885 4.320 0.000 0.000 0.242 129 A C -0.092 177.700 177.584 0.345 0.000 1.069 129 A CA -0.520 51.659 52.037 0.237 0.000 0.763 129 A CB -0.443 18.651 19.000 0.156 0.000 1.001 129 A HN 0.833 nan 8.150 nan 0.000 0.498 130 F N -0.643 119.411 119.950 0.173 0.000 2.643 130 F HA 0.802 5.329 4.527 0.000 0.000 0.314 130 F C -0.483 175.396 175.800 0.131 0.000 1.096 130 F CA -0.803 57.282 58.000 0.141 0.000 0.953 130 F CB 1.468 40.550 39.000 0.136 0.000 1.345 130 F HN 0.306 nan 8.300 nan 0.000 0.468 131 T N 3.118 117.828 114.554 0.260 0.000 2.840 131 T HA 0.506 4.856 4.350 0.000 0.000 0.287 131 T C -0.400 174.427 174.700 0.210 0.000 0.991 131 T CA -0.375 61.798 62.100 0.120 0.000 0.964 131 T CB 1.071 69.988 68.868 0.081 0.000 0.954 131 T HN 0.578 nan 8.240 nan 0.000 0.438 132 I N 6.458 127.133 120.570 0.175 0.000 2.363 132 I HA 0.219 4.389 4.170 0.000 0.000 0.292 132 I C -1.788 174.372 176.117 0.073 0.000 1.075 132 I CA -2.034 59.359 61.300 0.154 0.000 1.333 132 I CB 0.625 38.718 38.000 0.156 0.000 1.415 132 I HN 0.287 nan 8.210 nan 0.000 0.502 133 P HA 0.100 nan 4.420 nan 0.000 0.274 133 P C -0.323 176.976 177.300 -0.002 0.000 1.237 133 P CA -0.375 62.738 63.100 0.022 0.000 0.793 133 P CB 0.967 32.678 31.700 0.018 0.000 0.977 134 S N 1.289 116.978 115.700 -0.019 0.000 2.645 134 S HA 0.330 4.801 4.470 0.000 0.000 0.266 134 S C 0.593 175.172 174.600 -0.035 0.000 1.258 134 S CA -0.783 57.401 58.200 -0.027 0.000 0.990 134 S CB -0.135 63.046 63.200 -0.031 0.000 0.967 134 S HN 0.313 nan 8.310 nan 0.000 0.556 135 I N 2.570 123.119 120.570 -0.035 0.000 2.741 135 I HA -0.052 4.118 4.170 0.000 0.000 0.288 135 I C 0.504 176.594 176.117 -0.046 0.000 1.192 135 I CA 0.365 61.642 61.300 -0.037 0.000 1.426 135 I CB -0.543 37.439 38.000 -0.031 0.000 1.367 135 I HN 0.692 nan 8.210 nan 0.000 0.563 136 N N 5.093 123.759 118.700 -0.057 0.000 2.693 136 N HA -0.259 4.481 4.740 0.000 0.000 0.249 136 N C 0.389 175.849 175.510 -0.083 0.000 1.119 136 N CA 1.071 54.076 53.050 -0.075 0.000 0.717 136 N CB -1.219 37.233 38.487 -0.058 0.000 1.071 136 N HN 0.741 nan 8.380 nan 0.000 0.555 137 N N -0.768 117.885 118.700 -0.079 0.000 2.678 137 N HA -0.213 4.527 4.740 0.000 0.000 0.250 137 N C 0.909 176.384 175.510 -0.057 0.000 1.136 137 N CA 1.433 54.439 53.050 -0.072 0.000 0.757 137 N CB -0.433 37.994 38.487 -0.099 0.000 1.135 137 N HN 0.525 nan 8.380 nan 0.000 0.565 138 E N -0.721 119.449 120.200 -0.050 0.000 2.038 138 E HA -0.115 4.235 4.350 0.000 0.000 0.195 138 E C 1.049 177.627 176.600 -0.038 0.000 1.000 138 E CA 1.881 58.256 56.400 -0.042 0.000 0.803 138 E CB -0.200 29.479 29.700 -0.036 0.000 0.750 138 E HN 0.728 nan 8.360 nan 0.000 0.448 139 T N -0.933 113.599 114.554 -0.036 0.000 2.950 139 T HA 0.468 4.818 4.350 0.000 0.000 0.288 139 T C -2.770 171.908 174.700 -0.037 0.000 1.035 139 T CA -2.370 59.709 62.100 -0.035 0.000 1.028 139 T CB 1.615 70.463 68.868 -0.034 0.000 1.109 139 T HN -0.295 nan 8.240 nan 0.000 0.514 140 P HA 0.193 nan 4.420 nan 0.000 0.261 140 P C 0.592 177.865 177.300 -0.044 0.000 1.165 140 P CA 0.347 63.422 63.100 -0.043 0.000 0.759 140 P CB -0.071 31.600 31.700 -0.049 0.000 0.772 141 G N 2.735 111.511 108.800 -0.039 0.000 2.616 141 G HA2 0.416 4.377 3.960 0.000 0.000 0.268 141 G HA3 0.416 4.377 3.960 0.000 0.000 0.268 141 G C -0.342 174.521 174.900 -0.062 0.000 1.213 141 G CA -0.746 44.334 45.100 -0.033 0.000 0.926 141 G HN 0.433 nan 8.290 nan 0.000 0.523 142 I N 0.707 121.243 120.570 -0.057 0.000 2.365 142 I HA 0.310 4.480 4.170 0.000 0.000 0.291 142 I C 0.258 176.264 176.117 -0.184 0.000 1.004 142 I CA -0.390 60.833 61.300 -0.128 0.000 1.311 142 I CB 1.088 39.045 38.000 -0.072 0.000 1.401 142 I HN 0.152 nan 8.210 nan 0.000 0.491 143 R N 6.173 126.467 120.500 -0.343 0.000 2.494 143 R HA 0.564 4.904 4.340 0.000 0.000 0.305 143 R C -1.450 174.483 176.300 -0.611 0.000 0.959 143 R CA -0.824 55.059 56.100 -0.363 0.000 0.864 143 R CB 1.944 32.096 30.300 -0.246 0.000 1.159 143 R HN 0.473 nan 8.270 nan 0.000 0.446 144 Y N 0.387 120.317 120.300 -0.617 0.000 2.634 144 Y HA 0.305 4.855 4.550 0.000 0.000 0.340 144 Y C 0.209 175.830 175.900 -0.466 0.000 1.058 144 Y CA -0.806 56.931 58.100 -0.605 0.000 1.081 144 Y CB 2.313 40.263 38.460 -0.849 0.000 1.295 144 Y HN 0.456 nan 8.280 nan 0.000 0.487 145 Q N -0.162 119.625 119.800 -0.021 0.000 2.456 145 Q HA 0.498 4.838 4.340 0.000 0.000 0.283 145 Q C -2.144 173.932 176.000 0.127 0.000 1.084 145 Q CA -1.087 54.782 55.803 0.110 0.000 0.801 145 Q CB 2.126 30.896 28.738 0.053 0.000 1.434 145 Q HN 0.672 nan 8.270 nan 0.000 0.419 146 Y N 1.446 121.830 120.300 0.140 0.000 2.319 146 Y HA 0.185 4.736 4.550 0.000 0.000 0.328 146 Y C 0.840 176.745 175.900 0.008 0.000 1.133 146 Y CA 0.103 58.245 58.100 0.069 0.000 1.265 146 Y CB 1.048 39.539 38.460 0.051 0.000 1.218 146 Y HN 0.726 nan 8.280 nan 0.000 0.508 147 N N 1.365 120.120 118.700 0.092 0.000 2.299 147 N HA 0.066 4.806 4.740 0.000 0.000 0.187 147 N C -0.572 174.992 175.510 0.089 0.000 1.099 147 N CA 0.435 53.524 53.050 0.066 0.000 0.867 147 N CB 0.651 39.152 38.487 0.023 0.000 0.974 147 N HN 0.375 nan 8.380 nan 0.000 0.477 148 V N -2.825 117.173 119.914 0.140 0.000 3.167 148 V HA 0.501 4.622 4.120 0.000 0.000 0.310 148 V C -0.043 176.148 176.094 0.162 0.000 1.207 148 V CA -1.256 61.134 62.300 0.150 0.000 1.059 148 V CB 1.641 33.548 31.823 0.141 0.000 1.079 148 V HN -0.169 nan 8.190 nan 0.000 0.446 149 L N 2.587 123.916 121.223 0.175 0.000 2.597 149 L HA 0.287 4.627 4.340 0.000 0.000 0.271 149 L C -2.169 174.802 176.870 0.168 0.000 1.157 149 L CA -0.974 53.933 54.840 0.111 0.000 0.928 149 L CB -0.033 42.068 42.059 0.071 0.000 1.216 149 L HN 0.489 nan 8.230 nan 0.000 0.481 150 P HA 0.064 nan 4.420 nan 0.000 0.272 150 P C -0.655 176.769 177.300 0.207 0.000 1.223 150 P CA -0.567 62.399 63.100 -0.223 0.000 0.784 150 P CB 0.561 31.773 31.700 -0.813 0.000 0.923 151 Q N 1.195 121.246 119.800 0.418 0.000 2.297 151 Q HA 0.397 4.738 4.340 0.000 0.000 0.267 151 Q C 1.282 177.497 176.000 0.359 0.000 1.006 151 Q CA 1.621 57.646 55.803 0.370 0.000 0.896 151 Q CB -0.583 28.295 28.738 0.233 0.000 1.186 151 Q HN 0.763 nan 8.270 nan 0.000 0.392 152 G N 2.773 111.749 108.800 0.294 0.000 2.217 152 G HA2 -0.288 3.673 3.960 0.000 0.000 0.246 152 G HA3 -0.288 3.673 3.960 0.000 0.000 0.246 152 G C -0.414 174.638 174.900 0.253 0.000 0.990 152 G CA 0.023 45.297 45.100 0.291 0.000 0.627 152 G HN 0.646 nan 8.290 nan 0.000 0.522 153 W N 1.948 123.149 121.300 -0.165 0.000 2.251 153 W HA 0.615 5.275 4.660 0.000 0.000 0.329 153 W C 1.382 177.754 176.519 -0.246 0.000 1.234 153 W CA -0.192 56.917 57.345 -0.393 0.000 1.228 153 W CB 0.880 29.903 29.460 -0.728 0.000 1.135 153 W HN 0.041 nan 8.180 nan 0.000 0.576 154 K N 2.379 122.199 120.400 -0.966 0.000 2.209 154 K HA -0.095 4.225 4.320 0.000 0.000 0.204 154 K C 1.648 177.554 176.600 -1.156 0.000 1.048 154 K CA 1.730 57.528 56.287 -0.816 0.000 0.940 154 K CB -0.458 31.712 32.500 -0.549 0.000 0.729 154 K HN 0.741 nan 8.250 nan 0.000 0.451 155 G N -0.684 106.817 108.800 -2.166 0.000 2.838 155 G HA2 -0.051 3.909 3.960 0.000 0.000 0.210 155 G HA3 -0.051 3.909 3.960 0.000 0.000 0.210 155 G C 1.171 175.385 174.900 -1.143 0.000 1.153 155 G CA 0.010 43.736 45.100 -2.290 0.000 0.778 155 G HN 0.201 nan 8.290 nan 0.000 0.539 156 S N 1.812 117.069 115.700 -0.738 0.000 2.348 156 S HA -0.069 4.401 4.470 0.000 0.000 0.221 156 S C 0.013 174.190 174.600 -0.705 0.000 1.033 156 S CA 1.396 59.208 58.200 -0.646 0.000 1.010 156 S CB -0.735 61.934 63.200 -0.886 0.000 0.891 156 S HN 0.280 nan 8.310 nan 0.000 0.442 157 P HA -0.026 nan 4.420 nan 0.000 0.215 157 P C 1.415 178.627 177.300 -0.147 0.000 1.153 157 P CA 1.482 64.465 63.100 -0.195 0.000 0.853 157 P CB -0.135 31.487 31.700 -0.129 0.000 0.788 158 A N -0.862 121.780 122.820 -0.296 0.000 1.873 158 A HA -0.138 4.182 4.320 0.000 0.000 0.215 158 A C 2.231 179.720 177.584 -0.159 0.000 1.186 158 A CA 1.394 53.296 52.037 -0.225 0.000 0.616 158 A CB -1.585 17.222 19.000 -0.322 0.000 0.823 158 A HN 0.102 nan 8.150 nan 0.000 0.442 159 I N -1.905 118.519 120.570 -0.244 0.000 2.315 159 I HA -0.175 3.995 4.170 0.000 0.000 0.248 159 I C 2.282 178.375 176.117 -0.040 0.000 1.117 159 I CA 1.171 62.401 61.300 -0.117 0.000 1.404 159 I CB -0.262 37.681 38.000 -0.095 0.000 1.071 159 I HN 0.450 nan 8.210 nan 0.000 0.419 160 F N 1.609 121.472 119.950 -0.145 0.000 2.046 160 F HA -0.300 4.228 4.527 0.000 0.000 0.297 160 F C 2.672 178.454 175.800 -0.030 0.000 1.123 160 F CA 1.775 59.746 58.000 -0.049 0.000 1.199 160 F CB -0.273 38.743 39.000 0.026 0.000 0.972 160 F HN 0.007 nan 8.300 nan 0.000 0.474 161 Q N -0.159 119.694 119.800 0.088 0.000 2.124 161 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 161 Q C 2.547 178.476 176.000 -0.118 0.000 0.977 161 Q CA 1.598 57.395 55.803 -0.009 0.000 0.850 161 Q CB -0.988 27.795 28.738 0.075 0.000 0.901 161 Q HN 0.467 nan 8.270 nan 0.000 0.429 162 S N 0.080 115.731 115.700 -0.082 0.000 2.368 162 S HA -0.102 4.369 4.470 0.000 0.000 0.224 162 S C 2.088 176.606 174.600 -0.137 0.000 1.029 162 S CA 1.309 59.468 58.200 -0.068 0.000 0.988 162 S CB 0.059 63.248 63.200 -0.018 0.000 0.838 162 S HN 0.338 nan 8.310 nan 0.000 0.462 163 S N 1.479 117.061 115.700 -0.196 0.000 2.348 163 S HA -0.144 4.326 4.470 0.000 0.000 0.221 163 S C 1.859 176.266 174.600 -0.321 0.000 1.033 163 S CA 1.760 59.816 58.200 -0.240 0.000 1.010 163 S CB -0.521 62.536 63.200 -0.237 0.000 0.891 163 S HN 0.603 nan 8.310 nan 0.000 0.442 164 M N 2.026 121.344 119.600 -0.469 0.000 2.144 164 M HA -0.130 4.350 4.480 0.000 0.000 0.260 164 M C 1.862 178.019 176.300 -0.237 0.000 1.067 164 M CA 1.699 56.757 55.300 -0.404 0.000 1.095 164 M CB -1.231 31.071 32.600 -0.497 0.000 1.365 164 M HN 0.213 nan 8.290 nan 0.000 0.406 165 T N 0.255 114.698 114.554 -0.185 0.000 2.737 165 T HA -0.110 4.240 4.350 0.000 0.000 0.265 165 T C 1.840 176.467 174.700 -0.122 0.000 1.038 165 T CA 1.541 63.574 62.100 -0.111 0.000 1.144 165 T CB -0.185 68.646 68.868 -0.061 0.000 0.866 165 T HN 0.431 nan 8.240 nan 0.000 0.434 166 K N 0.561 120.867 120.400 -0.157 0.000 2.032 166 K HA -0.031 4.289 4.320 0.000 0.000 0.209 166 K C 2.226 178.652 176.600 -0.289 0.000 1.048 166 K CA 1.273 57.445 56.287 -0.192 0.000 0.927 166 K CB -0.372 32.006 32.500 -0.203 0.000 0.712 166 K HN 0.330 nan 8.250 nan 0.000 0.441 167 I N 1.009 121.355 120.570 -0.373 0.000 2.286 167 I HA -0.285 3.885 4.170 0.000 0.000 0.248 167 I C 2.094 178.115 176.117 -0.161 0.000 1.115 167 I CA 1.129 62.121 61.300 -0.512 0.000 1.392 167 I CB -0.119 37.607 38.000 -0.458 0.000 1.065 167 I HN 0.150 nan 8.210 nan 0.000 0.418 168 L N 0.055 121.223 121.223 -0.091 0.000 2.179 168 L HA -0.138 4.202 4.340 0.000 0.000 0.208 168 L C 2.488 179.377 176.870 0.032 0.000 1.096 168 L CA 0.764 55.607 54.840 0.005 0.000 0.779 168 L CB -0.521 41.522 42.059 -0.026 0.000 0.922 168 L HN 0.288 nan 8.230 nan 0.000 0.443 169 E N 0.929 121.119 120.200 -0.016 0.000 2.068 169 E HA -0.264 4.086 4.350 0.000 0.000 0.207 169 E C -0.613 175.995 176.600 0.014 0.000 1.032 169 E CA 2.283 58.680 56.400 -0.005 0.000 0.839 169 E CB -0.719 28.962 29.700 -0.032 0.000 0.758 169 E HN 0.306 nan 8.360 nan 0.000 0.457 170 P HA -0.187 nan 4.420 nan 0.000 0.215 170 P C 1.484 178.766 177.300 -0.030 0.000 1.157 170 P CA 1.264 64.373 63.100 0.015 0.000 0.868 170 P CB -0.408 31.343 31.700 0.085 0.000 0.788 171 F N 1.429 121.222 119.950 -0.261 0.000 2.120 171 F HA -0.192 4.335 4.527 0.000 0.000 0.300 171 F C 2.550 178.273 175.800 -0.128 0.000 1.095 171 F CA 1.671 59.502 58.000 -0.281 0.000 1.249 171 F CB -0.496 38.264 39.000 -0.399 0.000 0.995 171 F HN -0.275 nan 8.300 nan 0.000 0.480 172 R N 0.248 120.840 120.500 0.153 0.000 2.083 172 R HA -0.179 4.161 4.340 0.000 0.000 0.237 172 R C 2.330 178.617 176.300 -0.022 0.000 1.137 172 R CA 1.801 57.952 56.100 0.085 0.000 0.951 172 R CB -0.460 29.890 30.300 0.082 0.000 0.851 172 R HN 0.259 nan 8.270 nan 0.000 0.434 173 K N 0.803 121.184 120.400 -0.031 0.000 2.103 173 K HA -0.193 4.127 4.320 0.000 0.000 0.207 173 K C 1.984 178.534 176.600 -0.084 0.000 1.048 173 K CA 1.639 57.900 56.287 -0.043 0.000 0.930 173 K CB 0.005 32.489 32.500 -0.026 0.000 0.716 173 K HN 0.409 nan 8.250 nan 0.000 0.444 174 Q N -0.184 119.528 119.800 -0.146 0.000 2.320 174 Q HA 0.049 4.390 4.340 0.000 0.000 0.201 174 Q C -0.254 175.591 176.000 -0.259 0.000 0.910 174 Q CA 0.336 56.030 55.803 -0.182 0.000 0.946 174 Q CB 0.326 28.955 28.738 -0.182 0.000 1.062 174 Q HN 0.078 nan 8.270 nan 0.000 0.503 175 N N 1.561 120.097 118.700 -0.274 0.000 2.664 175 N HA 0.150 4.891 4.740 0.000 0.000 0.287 175 N C -2.345 173.105 175.510 -0.100 0.000 1.869 175 N CA -0.861 52.041 53.050 -0.246 0.000 0.832 175 N CB 1.406 39.615 38.487 -0.464 0.000 1.293 175 N HN 0.148 nan 8.380 nan 0.000 0.498 176 P HA -0.035 nan 4.420 nan 0.000 0.228 176 P C 0.288 177.588 177.300 -0.000 0.000 1.151 176 P CA 1.050 64.138 63.100 -0.021 0.000 0.770 176 P CB 0.525 32.213 31.700 -0.020 0.000 0.786 177 D N -0.926 119.472 120.400 -0.003 0.000 2.360 177 D HA 0.077 4.717 4.640 0.000 0.000 0.210 177 D C 0.833 177.155 176.300 0.036 0.000 1.047 177 D CA 0.190 54.198 54.000 0.013 0.000 0.854 177 D CB 0.304 41.108 40.800 0.006 0.000 0.936 177 D HN 0.138 nan 8.370 nan 0.000 0.514 178 I N 1.470 122.071 120.570 0.053 0.000 2.472 178 I HA 0.141 4.311 4.170 0.000 0.000 0.290 178 I C 0.410 176.589 176.117 0.103 0.000 1.016 178 I CA -0.596 60.767 61.300 0.104 0.000 1.348 178 I CB 1.401 39.506 38.000 0.175 0.000 1.417 178 I HN -0.357 nan 8.210 nan 0.000 0.521 179 V N 7.246 127.220 119.914 0.101 0.000 2.384 179 V HA 0.461 4.582 4.120 0.000 0.000 0.287 179 V C 0.130 176.290 176.094 0.110 0.000 1.020 179 V CA -0.501 61.852 62.300 0.089 0.000 0.850 179 V CB 1.879 33.733 31.823 0.053 0.000 0.987 179 V HN 0.424 nan 8.190 nan 0.000 0.436 180 I N 5.384 126.023 120.570 0.116 0.000 2.389 180 I HA 0.399 4.570 4.170 0.000 0.000 0.288 180 I C -1.232 174.977 176.117 0.153 0.000 0.999 180 I CA -0.782 60.585 61.300 0.111 0.000 1.129 180 I CB 1.660 39.703 38.000 0.071 0.000 1.288 180 I HN 0.591 nan 8.210 nan 0.000 0.444 181 Y N 6.363 126.683 120.300 0.033 0.000 2.335 181 Y HA 0.417 4.967 4.550 0.000 0.000 0.338 181 Y C -0.604 175.363 175.900 0.111 0.000 0.977 181 Y CA -0.734 57.383 58.100 0.028 0.000 1.114 181 Y CB 1.200 39.606 38.460 -0.091 0.000 1.182 181 Y HN 0.503 nan 8.280 nan 0.000 0.463 182 Q N 5.865 125.349 119.800 -0.527 0.000 2.257 182 Q HA 0.315 4.655 4.340 0.000 0.000 0.255 182 Q C -1.844 173.798 176.000 -0.597 0.000 0.920 182 Q CA -0.699 54.873 55.803 -0.385 0.000 0.927 182 Q CB 2.093 30.738 28.738 -0.155 0.000 1.229 182 Q HN 0.727 nan 8.270 nan 0.000 0.433 183 Y N 4.497 124.581 120.300 -0.360 0.000 2.317 183 Y HA 0.238 4.788 4.550 0.000 0.000 0.329 183 Y C -0.112 175.819 175.900 0.052 0.000 1.101 183 Y CA -0.386 57.646 58.100 -0.113 0.000 1.228 183 Y CB 0.382 38.925 38.460 0.138 0.000 1.123 183 Y HN 0.890 nan 8.280 nan 0.000 0.457 184 M N 0.990 120.388 119.600 -0.337 0.000 7.319 184 M HA -0.407 4.073 4.480 0.000 0.000 0.305 184 M C 0.246 176.459 176.300 -0.145 0.000 0.480 184 M CA 2.152 57.278 55.300 -0.291 0.000 1.311 184 M CB -0.979 31.341 32.600 -0.466 0.000 0.421 184 M HN 0.546 nan 8.290 nan 0.000 0.673 185 D N 1.160 121.429 120.400 -0.219 0.000 2.363 185 D HA 0.101 4.741 4.640 0.000 0.000 0.226 185 D C -0.140 176.129 176.300 -0.051 0.000 1.020 185 D CA 0.865 54.752 54.000 -0.189 0.000 0.892 185 D CB -0.201 40.454 40.800 -0.242 0.000 0.900 185 D HN 0.295 nan 8.370 nan 0.000 0.531 186 D N 0.029 120.422 120.400 -0.013 0.000 2.228 186 D HA 0.391 5.031 4.640 0.000 0.000 0.247 186 D C -0.355 175.889 176.300 -0.095 0.000 0.995 186 D CA -0.504 53.455 54.000 -0.068 0.000 0.903 186 D CB 2.044 42.828 40.800 -0.026 0.000 1.205 186 D HN -0.176 nan 8.370 nan 0.000 0.459 187 L N 1.769 122.849 121.223 -0.238 0.000 2.381 187 L HA 0.319 4.659 4.340 0.000 0.000 0.274 187 L C -1.310 175.348 176.870 -0.353 0.000 0.988 187 L CA -0.667 54.060 54.840 -0.188 0.000 0.824 187 L CB 1.252 43.232 42.059 -0.132 0.000 1.263 187 L HN 0.277 nan 8.230 nan 0.000 0.410 188 Y N 3.239 123.471 120.300 -0.113 0.000 2.356 188 Y HA 0.602 5.152 4.550 0.000 0.000 0.334 188 Y C -0.133 175.733 175.900 -0.056 0.000 0.958 188 Y CA -0.814 57.201 58.100 -0.142 0.000 1.196 188 Y CB 1.670 40.020 38.460 -0.184 0.000 1.137 188 Y HN 0.195 nan 8.280 nan 0.000 0.485 189 V N 3.353 123.311 119.914 0.073 0.000 2.384 189 V HA 0.803 4.923 4.120 0.000 0.000 0.287 189 V C 0.247 176.455 176.094 0.191 0.000 1.020 189 V CA -0.718 61.648 62.300 0.110 0.000 0.850 189 V CB 1.408 33.268 31.823 0.061 0.000 0.987 189 V HN 0.892 nan 8.190 nan 0.000 0.436 190 G N 2.762 111.661 108.800 0.164 0.000 2.524 190 G HA2 0.775 4.735 3.960 0.000 0.000 0.310 190 G HA3 0.775 4.735 3.960 0.000 0.000 0.310 190 G C -0.646 174.323 174.900 0.115 0.000 1.279 190 G CA -0.217 44.958 45.100 0.126 0.000 0.974 190 G HN 0.961 nan 8.290 nan 0.000 0.484 191 S N -0.335 115.392 115.700 0.044 0.000 2.638 191 S HA 0.559 5.029 4.470 0.000 0.000 0.274 191 S C -1.248 173.331 174.600 -0.036 0.000 1.157 191 S CA -0.804 57.425 58.200 0.048 0.000 0.826 191 S CB 2.461 65.769 63.200 0.180 0.000 1.139 191 S HN 0.285 nan 8.310 nan 0.000 0.474 192 D N 1.193 121.589 120.400 -0.006 0.000 2.755 192 D HA 0.379 5.019 4.640 0.000 0.000 0.257 192 D C -0.217 176.081 176.300 -0.002 0.000 1.291 192 D CA -0.002 53.986 54.000 -0.020 0.000 0.836 192 D CB 0.060 40.853 40.800 -0.012 0.000 1.059 192 D HN 0.419 nan 8.370 nan 0.000 0.486 193 L N 0.273 121.505 121.223 0.014 0.000 2.399 193 L HA 0.295 4.635 4.340 0.000 0.000 0.265 193 L C 0.918 177.807 176.870 0.032 0.000 1.089 193 L CA -0.840 54.028 54.840 0.046 0.000 0.802 193 L CB 0.983 43.109 42.059 0.111 0.000 1.180 193 L HN -0.196 nan 8.230 nan 0.000 0.454 194 E N 0.481 120.706 120.200 0.042 0.000 2.398 194 E HA -0.022 4.328 4.350 0.000 0.000 0.263 194 E C 0.677 177.319 176.600 0.071 0.000 1.046 194 E CA 0.085 56.508 56.400 0.039 0.000 0.908 194 E CB 0.813 30.533 29.700 0.033 0.000 0.963 194 E HN 0.390 nan 8.360 nan 0.000 0.431 195 I N 3.269 123.875 120.570 0.060 0.000 2.185 195 I HA -0.229 3.942 4.170 0.000 0.000 0.246 195 I C 1.705 177.897 176.117 0.125 0.000 1.088 195 I CA 2.478 63.835 61.300 0.095 0.000 1.347 195 I CB -0.542 37.498 38.000 0.065 0.000 1.041 195 I HN 0.692 nan 8.210 nan 0.000 0.415 196 G N -1.126 107.724 108.800 0.084 0.000 2.402 196 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 196 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 196 G C 1.557 176.503 174.900 0.076 0.000 1.162 196 G CA 0.654 45.796 45.100 0.070 0.000 0.777 196 G HN 0.514 nan 8.290 nan 0.000 0.539 197 Q N -0.849 119.000 119.800 0.082 0.000 2.170 197 Q HA -0.101 4.239 4.340 0.000 0.000 0.203 197 Q C 2.206 178.276 176.000 0.117 0.000 0.976 197 Q CA 0.965 56.817 55.803 0.082 0.000 0.858 197 Q CB -0.267 28.514 28.738 0.071 0.000 0.907 197 Q HN 0.716 nan 8.270 nan 0.000 0.433 198 H N 1.056 120.153 119.070 0.044 0.000 2.299 198 H HA -0.040 4.516 4.556 0.000 0.000 0.302 198 H C 1.910 177.276 175.328 0.063 0.000 1.078 198 H CA 1.267 57.348 56.048 0.056 0.000 1.323 198 H CB 0.316 30.110 29.762 0.053 0.000 1.381 198 H HN 0.121 nan 8.280 nan 0.000 0.498 199 R N -0.260 120.237 120.500 -0.005 0.000 2.120 199 R HA -0.077 4.263 4.340 0.000 0.000 0.234 199 R C 2.342 178.619 176.300 -0.038 0.000 1.123 199 R CA 1.559 57.623 56.100 -0.060 0.000 0.975 199 R CB -0.180 30.135 30.300 0.025 0.000 0.866 199 R HN 0.360 nan 8.270 nan 0.000 0.446 200 T N 0.970 115.526 114.554 0.003 0.000 2.746 200 T HA -0.135 4.216 4.350 0.000 0.000 0.267 200 T C 1.723 176.439 174.700 0.027 0.000 1.039 200 T CA 1.305 63.417 62.100 0.020 0.000 1.142 200 T CB -0.054 68.834 68.868 0.034 0.000 0.866 200 T HN 0.089 nan 8.240 nan 0.000 0.444 201 K N 0.726 121.138 120.400 0.020 0.000 2.057 201 K HA 0.062 4.382 4.320 0.000 0.000 0.206 201 K C 2.018 178.661 176.600 0.070 0.000 1.050 201 K CA 0.701 57.034 56.287 0.077 0.000 0.935 201 K CB -0.424 32.131 32.500 0.092 0.000 0.715 201 K HN 0.146 nan 8.250 nan 0.000 0.439 202 I N 1.110 121.628 120.570 -0.088 0.000 2.208 202 I HA -0.205 3.965 4.170 0.000 0.000 0.245 202 I C 2.003 178.096 176.117 -0.039 0.000 1.097 202 I CA 1.423 62.656 61.300 -0.112 0.000 1.363 202 I CB -0.995 36.881 38.000 -0.206 0.000 1.051 202 I HN 0.250 nan 8.210 nan 0.000 0.413 203 E N 1.062 121.256 120.200 -0.010 0.000 2.106 203 E HA -0.220 4.130 4.350 0.000 0.000 0.192 203 E C 2.053 178.684 176.600 0.052 0.000 0.984 203 E CA 1.203 57.613 56.400 0.016 0.000 0.806 203 E CB -0.077 29.635 29.700 0.020 0.000 0.750 203 E HN 0.675 nan 8.360 nan 0.000 0.458 204 E N -0.417 119.841 120.200 0.097 0.000 2.371 204 E HA -0.111 4.239 4.350 0.000 0.000 0.194 204 E C 1.934 178.669 176.600 0.224 0.000 1.012 204 E CA 0.332 56.831 56.400 0.164 0.000 0.860 204 E CB -0.154 29.657 29.700 0.185 0.000 0.811 204 E HN 0.232 nan 8.360 nan 0.000 0.502 205 L N 1.508 122.793 121.223 0.103 0.000 2.044 205 L HA -0.005 4.335 4.340 0.000 0.000 0.205 205 L C 2.410 179.233 176.870 -0.078 0.000 1.075 205 L CA 1.558 56.258 54.840 -0.234 0.000 0.747 205 L CB -0.235 41.520 42.059 -0.506 0.000 0.903 205 L HN -0.051 nan 8.230 nan 0.000 0.435 206 R N -0.978 119.500 120.500 -0.037 0.000 2.105 206 R HA -0.171 4.169 4.340 0.000 0.000 0.239 206 R C 2.263 178.581 176.300 0.031 0.000 1.135 206 R CA 1.374 57.469 56.100 -0.009 0.000 0.967 206 R CB -0.370 29.925 30.300 -0.007 0.000 0.861 206 R HN 0.470 nan 8.270 nan 0.000 0.442 207 Q N -0.345 119.493 119.800 0.063 0.000 2.079 207 Q HA -0.183 4.158 4.340 0.000 0.000 0.200 207 Q C 1.979 178.045 176.000 0.110 0.000 0.974 207 Q CA 1.640 57.489 55.803 0.076 0.000 0.840 207 Q CB -0.358 28.434 28.738 0.089 0.000 0.898 207 Q HN 0.503 nan 8.270 nan 0.000 0.430 208 H N 0.362 119.483 119.070 0.085 0.000 2.387 208 H HA -0.030 4.527 4.556 0.000 0.000 0.299 208 H C 1.990 177.433 175.328 0.191 0.000 1.090 208 H CA 1.416 57.560 56.048 0.161 0.000 1.332 208 H CB -0.103 29.780 29.762 0.202 0.000 1.386 208 H HN 0.097 nan 8.280 nan 0.000 0.516 209 L N -0.353 120.921 121.223 0.084 0.000 2.093 209 L HA -0.131 4.209 4.340 0.000 0.000 0.208 209 L C 2.574 179.469 176.870 0.042 0.000 1.085 209 L CA 0.783 55.649 54.840 0.044 0.000 0.755 209 L CB -0.332 41.736 42.059 0.016 0.000 0.904 209 L HN 0.346 nan 8.230 nan 0.000 0.435 210 L N -0.469 120.766 121.223 0.019 0.000 2.093 210 L HA -0.215 4.125 4.340 0.000 0.000 0.208 210 L C 2.787 179.627 176.870 -0.051 0.000 1.085 210 L CA 1.063 55.902 54.840 -0.001 0.000 0.755 210 L CB -0.153 41.905 42.059 -0.002 0.000 0.904 210 L HN 0.206 nan 8.230 nan 0.000 0.435 211 R N -0.859 119.577 120.500 -0.106 0.000 2.139 211 R HA -0.206 4.135 4.340 0.000 0.000 0.243 211 R C 0.992 177.011 176.300 -0.469 0.000 1.145 211 R CA 1.808 57.733 56.100 -0.292 0.000 0.976 211 R CB -0.276 29.805 30.300 -0.365 0.000 0.866 211 R HN 0.407 nan 8.270 nan 0.000 0.449 212 W N -1.144 120.061 121.300 -0.158 0.000 3.067 212 W HA 0.339 5.000 4.660 0.000 0.000 0.417 212 W C 0.808 177.286 176.519 -0.070 0.000 1.029 212 W CA 0.275 57.542 57.345 -0.130 0.000 1.992 212 W CB 0.667 30.010 29.460 -0.196 0.000 1.122 212 W HN 0.219 nan 8.180 nan 0.000 0.681 213 G N 0.612 109.464 108.800 0.086 0.000 2.157 213 G HA2 -0.285 3.675 3.960 0.000 0.000 0.248 213 G HA3 -0.285 3.675 3.960 0.000 0.000 0.248 213 G C -0.259 174.698 174.900 0.094 0.000 0.979 213 G CA -0.351 44.797 45.100 0.081 0.000 0.650 213 G HN 0.170 nan 8.290 nan 0.000 0.529 214 L N 2.311 123.587 121.223 0.088 0.000 2.294 214 L HA 0.522 4.862 4.340 0.000 0.000 0.283 214 L C 0.961 177.862 176.870 0.053 0.000 1.015 214 L CA -0.366 54.526 54.840 0.087 0.000 0.831 214 L CB 1.607 43.718 42.059 0.088 0.000 1.217 214 L HN 0.329 nan 8.230 nan 0.000 0.420 215 T N -0.743 113.839 114.554 0.047 0.000 2.913 215 T HA 0.534 4.884 4.350 0.000 0.000 0.287 215 T C 0.032 174.737 174.700 0.008 0.000 1.008 215 T CA -0.520 61.593 62.100 0.021 0.000 1.067 215 T CB 2.073 70.950 68.868 0.014 0.000 0.996 215 T HN 0.591 nan 8.240 nan 0.000 0.513 216 T N 1.081 115.632 114.554 -0.006 0.000 2.868 216 T HA 0.641 4.991 4.350 0.000 0.000 0.306 216 T C -3.032 171.655 174.700 -0.021 0.000 1.224 216 T CA -1.580 60.509 62.100 -0.018 0.000 1.012 216 T CB 1.613 70.468 68.868 -0.022 0.000 1.221 216 T HN 0.665 nan 8.240 nan 0.000 0.499 217 P HA 0.379 nan 4.420 nan 0.000 0.274 217 P C -0.831 176.499 177.300 0.050 0.000 1.231 217 P CA -0.202 62.892 63.100 -0.009 0.000 0.790 217 P CB 0.410 32.120 31.700 0.017 0.000 0.951 218 D N 0.635 121.106 120.400 0.118 0.000 2.371 218 D HA 0.060 4.701 4.640 0.000 0.000 0.242 218 D C 1.500 177.884 176.300 0.140 0.000 1.218 218 D CA -0.262 53.826 54.000 0.148 0.000 0.945 218 D CB 0.487 41.414 40.800 0.211 0.000 1.137 218 D HN 0.257 nan 8.370 nan 0.000 0.464 219 K N 0.334 120.781 120.400 0.078 0.000 2.103 219 K HA -0.156 4.164 4.320 0.000 0.000 0.207 219 K C 1.399 178.012 176.600 0.021 0.000 1.048 219 K CA 1.012 57.328 56.287 0.048 0.000 0.930 219 K CB -0.087 32.432 32.500 0.032 0.000 0.716 219 K HN 0.302 nan 8.250 nan 0.000 0.444 220 K N 0.105 120.487 120.400 -0.030 0.000 2.442 220 K HA -0.082 4.238 4.320 0.000 0.000 0.198 220 K C 1.362 177.768 176.600 -0.323 0.000 1.042 220 K CA 0.740 56.921 56.287 -0.177 0.000 0.958 220 K CB 0.053 32.404 32.500 -0.247 0.000 0.766 220 K HN 0.349 nan 8.250 nan 0.000 0.474 221 H N -0.261 118.823 119.070 0.024 0.000 2.874 221 H HA 0.121 4.677 4.556 0.000 0.000 0.264 221 H C 0.046 175.392 175.328 0.031 0.000 1.007 221 H CA -0.080 55.983 56.048 0.024 0.000 1.207 221 H CB 0.538 30.309 29.762 0.014 0.000 1.487 221 H HN 0.176 nan 8.280 nan 0.000 0.505 222 Q N 2.131 122.006 119.800 0.125 0.000 2.311 222 Q HA 0.094 4.434 4.340 0.000 0.000 0.272 222 Q C -0.014 176.061 176.000 0.125 0.000 1.012 222 Q CA 0.340 56.205 55.803 0.102 0.000 0.891 222 Q CB 1.230 30.018 28.738 0.084 0.000 1.201 222 Q HN 0.169 nan 8.270 nan 0.000 0.391 223 K N 2.183 122.679 120.400 0.161 0.000 2.295 223 K HA 0.078 4.398 4.320 0.000 0.000 0.270 223 K C -0.346 176.439 176.600 0.308 0.000 1.011 223 K CA 0.066 56.493 56.287 0.234 0.000 0.953 223 K CB 0.565 33.248 32.500 0.306 0.000 0.956 223 K HN 0.470 nan 8.250 nan 0.000 0.477 224 E N 3.011 123.314 120.200 0.173 0.000 2.197 224 E HA 0.171 4.521 4.350 0.000 0.000 0.281 224 E C -2.328 174.129 176.600 -0.237 0.000 0.995 224 E CA -2.218 54.203 56.400 0.034 0.000 0.808 224 E CB 0.968 30.668 29.700 -0.000 0.000 1.093 224 E HN 0.275 nan 8.360 nan 0.000 0.394 225 P HA 0.031 nan 4.420 nan 0.000 0.265 225 P C -2.378 174.657 177.300 -0.441 0.000 1.193 225 P CA -0.919 61.614 63.100 -0.945 0.000 0.765 225 P CB -0.250 31.027 31.700 -0.705 0.000 0.823 226 P HA 0.168 nan 4.420 nan 0.000 0.276 226 P C -0.986 176.077 177.300 -0.395 0.000 1.235 226 P CA 0.040 62.799 63.100 -0.569 0.000 0.772 226 P CB 0.292 31.545 31.700 -0.744 0.000 0.871 227 F N 2.124 122.108 119.950 0.056 0.000 2.411 227 F HA 0.285 4.813 4.527 0.000 0.000 0.350 227 F C 0.944 176.869 175.800 0.208 0.000 1.114 227 F CA -0.834 57.267 58.000 0.169 0.000 1.135 227 F CB 0.396 39.555 39.000 0.266 0.000 1.120 227 F HN 0.051 nan 8.300 nan 0.000 0.495 228 L N 3.255 124.713 121.223 0.391 0.000 2.361 228 L HA 0.180 4.520 4.340 0.000 0.000 0.278 228 L C -0.935 176.205 176.870 0.450 0.000 1.113 228 L CA -0.126 54.919 54.840 0.341 0.000 0.849 228 L CB 0.436 42.633 42.059 0.229 0.000 1.155 228 L HN 0.750 nan 8.230 nan 0.000 0.452 229 W N 7.008 128.436 121.300 0.212 0.000 3.036 229 W HA 0.403 5.063 4.660 0.000 0.000 0.337 229 W C -0.145 176.437 176.519 0.104 0.000 1.055 229 W CA -1.182 56.240 57.345 0.127 0.000 1.248 229 W CB 1.228 30.690 29.460 0.004 0.000 1.335 229 W HN 0.513 nan 8.180 nan 0.000 0.446 230 M N 6.101 125.288 119.600 -0.687 0.000 2.360 230 M HA -0.130 4.350 4.480 0.000 0.000 0.202 230 M C 1.140 177.091 176.300 -0.583 0.000 0.390 230 M CA 2.221 56.981 55.300 -0.900 0.000 0.470 230 M CB -1.033 30.417 32.600 -1.916 0.000 1.637 230 M HN 1.738 nan 8.290 nan 0.000 0.885 231 G N -2.011 106.590 108.800 -0.331 0.000 2.179 231 G HA2 -0.317 3.644 3.960 0.000 0.000 0.260 231 G HA3 -0.317 3.644 3.960 0.000 0.000 0.260 231 G C -0.201 174.743 174.900 0.073 0.000 0.977 231 G CA 0.391 45.359 45.100 -0.220 0.000 0.641 231 G HN 0.767 nan 8.290 nan 0.000 0.533 232 Y N 0.389 120.866 120.300 0.296 0.000 2.534 232 Y HA 0.673 5.223 4.550 0.000 0.000 0.329 232 Y C 0.620 176.730 175.900 0.349 0.000 1.154 232 Y CA -1.205 57.113 58.100 0.364 0.000 1.192 232 Y CB 1.161 39.815 38.460 0.323 0.000 1.275 232 Y HN 0.135 nan 8.280 nan 0.000 0.491 233 E N 1.985 122.529 120.200 0.573 0.000 2.165 233 E HA 0.438 4.788 4.350 0.000 0.000 0.266 233 E C -1.491 175.400 176.600 0.485 0.000 0.889 233 E CA -0.517 56.145 56.400 0.438 0.000 0.756 233 E CB 1.657 31.612 29.700 0.424 0.000 1.131 233 E HN 0.441 nan 8.360 nan 0.000 0.411 234 L N 4.299 125.733 121.223 0.351 0.000 2.313 234 L HA 0.334 4.674 4.340 0.000 0.000 0.273 234 L C -0.404 176.590 176.870 0.207 0.000 1.028 234 L CA -0.538 54.547 54.840 0.408 0.000 0.871 234 L CB -0.013 42.301 42.059 0.426 0.000 1.242 234 L HN 0.483 nan 8.230 nan 0.000 0.434 235 H N 2.453 121.669 119.070 0.244 0.000 2.509 235 H HA 0.244 4.800 4.556 0.000 0.000 0.359 235 H C -1.487 173.963 175.328 0.203 0.000 1.253 235 H CA -1.651 54.470 56.048 0.122 0.000 1.373 235 H CB 0.358 30.149 29.762 0.048 0.000 1.555 235 H HN 0.208 nan 8.280 nan 0.000 0.586 236 P HA -0.161 nan 4.420 nan 0.000 0.217 236 P C -0.191 177.263 177.300 0.257 0.000 1.151 236 P CA 1.971 65.165 63.100 0.157 0.000 0.849 236 P CB 0.199 31.947 31.700 0.080 0.000 0.787 237 D N -2.983 117.592 120.400 0.293 0.000 2.785 237 D HA 0.152 4.793 4.640 0.000 0.000 0.324 237 D C -0.068 176.325 176.300 0.155 0.000 1.523 237 D CA -0.508 53.691 54.000 0.331 0.000 0.789 237 D CB -0.167 40.728 40.800 0.158 0.000 1.171 237 D HN 0.224 nan 8.370 nan 0.000 0.447 238 K N -1.122 119.322 120.400 0.074 0.000 2.658 238 K HA 0.573 4.894 4.320 0.000 0.000 0.293 238 K C -1.490 175.015 176.600 -0.159 0.000 1.026 238 K CA -1.170 54.958 56.287 -0.266 0.000 0.871 238 K CB 1.574 33.850 32.500 -0.372 0.000 1.524 238 K HN 0.146 nan 8.250 nan 0.000 0.400 239 W N 0.172 121.293 121.300 -0.298 0.000 3.029 239 W HA 0.763 5.423 4.660 0.000 0.000 0.339 239 W C -1.665 174.872 176.519 0.030 0.000 1.198 239 W CA -0.922 56.390 57.345 -0.055 0.000 1.148 239 W CB 1.553 30.930 29.460 -0.138 0.000 1.451 239 W HN 0.810 nan 8.180 nan 0.000 0.564 240 T N 0.161 114.911 114.554 0.328 0.000 2.739 240 T HA 0.458 4.808 4.350 0.000 0.000 0.303 240 T C -0.795 174.229 174.700 0.540 0.000 1.389 240 T CA -0.250 61.915 62.100 0.109 0.000 1.001 240 T CB 1.045 69.917 68.868 0.007 0.000 1.436 240 T HN 0.862 nan 8.240 nan 0.000 0.500 241 V N 1.106 121.269 119.914 0.414 0.000 3.003 241 V HA 0.575 4.695 4.120 0.000 0.000 0.305 241 V C 0.459 176.781 176.094 0.380 0.000 1.078 241 V CA -0.590 61.973 62.300 0.439 0.000 1.083 241 V CB 0.345 32.335 31.823 0.278 0.000 1.039 241 V HN 0.967 nan 8.190 nan 0.000 0.481 242 Q N 2.206 122.227 119.800 0.368 0.000 2.454 242 Q HA 0.292 4.633 4.340 0.000 0.000 0.247 242 Q C -2.296 173.834 176.000 0.217 0.000 1.028 242 Q CA -1.219 54.740 55.803 0.261 0.000 0.910 242 Q CB 0.143 28.995 28.738 0.190 0.000 1.276 242 Q HN 0.653 nan 8.270 nan 0.000 0.489 243 P HA -0.005 nan 4.420 nan 0.000 0.267 243 P C -1.047 176.309 177.300 0.093 0.000 1.205 243 P CA 0.416 63.592 63.100 0.126 0.000 0.765 243 P CB 0.384 32.144 31.700 0.100 0.000 0.828 244 I N 4.032 124.640 120.570 0.065 0.000 2.312 244 I HA 0.210 4.380 4.170 0.000 0.000 0.290 244 I C -0.003 176.118 176.117 0.006 0.000 1.008 244 I CA -0.705 60.612 61.300 0.030 0.000 1.226 244 I CB 1.292 39.283 38.000 -0.014 0.000 1.371 244 I HN 0.024 nan 8.210 nan 0.000 0.468 245 V N 7.386 127.311 119.914 0.019 0.000 2.328 245 V HA 0.303 4.423 4.120 0.000 0.000 0.278 245 V C 0.425 176.539 176.094 0.033 0.000 1.021 245 V CA -0.595 61.717 62.300 0.019 0.000 0.838 245 V CB 1.728 33.563 31.823 0.019 0.000 0.999 245 V HN 0.449 nan 8.190 nan 0.000 0.447 246 L N 8.740 129.986 121.223 0.038 0.000 2.407 246 L HA 0.303 4.643 4.340 0.000 0.000 0.282 246 L C -1.687 175.255 176.870 0.119 0.000 1.110 246 L CA -1.392 53.503 54.840 0.091 0.000 0.863 246 L CB 0.729 42.832 42.059 0.073 0.000 1.207 246 L HN 0.440 nan 8.230 nan 0.000 0.454 247 P HA 0.050 nan 4.420 nan 0.000 0.269 247 P C -0.537 176.788 177.300 0.041 0.000 1.209 247 P CA -0.330 62.790 63.100 0.032 0.000 0.776 247 P CB 0.946 32.611 31.700 -0.059 0.000 0.876 248 E N 2.036 122.225 120.200 -0.018 0.000 2.194 248 E HA 0.254 4.605 4.350 0.000 0.000 0.284 248 E C -0.573 175.922 176.600 -0.174 0.000 1.035 248 E CA -0.025 56.364 56.400 -0.017 0.000 0.836 248 E CB 0.367 30.065 29.700 -0.004 0.000 1.070 248 E HN 0.204 nan 8.360 nan 0.000 0.401 249 K N 3.095 123.327 120.400 -0.280 0.000 2.469 249 K HA 0.245 4.565 4.320 0.000 0.000 0.254 249 K C -0.424 175.999 176.600 -0.294 0.000 0.939 249 K CA -0.795 55.192 56.287 -0.499 0.000 0.812 249 K CB 1.585 33.375 32.500 -1.182 0.000 1.301 249 K HN 0.357 nan 8.250 nan 0.000 0.433 250 D N 0.245 120.518 120.400 -0.211 0.000 2.120 250 D HA -0.018 4.622 4.640 0.000 0.000 0.202 250 D C -0.107 176.150 176.300 -0.072 0.000 0.972 250 D CA 1.220 55.168 54.000 -0.087 0.000 0.837 250 D CB 0.316 41.077 40.800 -0.065 0.000 0.989 250 D HN 0.221 nan 8.370 nan 0.000 0.469 251 S N -0.173 115.432 115.700 -0.159 0.000 2.454 251 S HA 0.379 4.850 4.470 0.000 0.000 0.306 251 S C -1.012 173.463 174.600 -0.207 0.000 1.100 251 S CA -0.724 57.428 58.200 -0.081 0.000 1.087 251 S CB 1.184 64.356 63.200 -0.047 0.000 1.019 251 S HN 0.109 nan 8.310 nan 0.000 0.480 252 W N 2.592 123.886 121.300 -0.010 0.000 2.349 252 W HA 0.397 5.058 4.660 0.000 0.000 0.309 252 W C 0.898 177.411 176.519 -0.011 0.000 1.083 252 W CA -0.608 56.730 57.345 -0.011 0.000 1.224 252 W CB 0.795 30.248 29.460 -0.012 0.000 1.256 252 W HN 0.617 nan 8.180 nan 0.000 0.461 253 T N -1.225 113.425 114.554 0.161 0.000 2.874 253 T HA 0.177 4.527 4.350 0.000 0.000 0.281 253 T C 1.032 175.810 174.700 0.131 0.000 0.994 253 T CA -0.809 61.354 62.100 0.106 0.000 1.015 253 T CB 1.312 70.207 68.868 0.044 0.000 1.028 253 T HN 0.231 nan 8.240 nan 0.000 0.523 254 V N 1.807 121.770 119.914 0.081 0.000 2.278 254 V HA -0.245 3.875 4.120 0.000 0.000 0.251 254 V C 2.848 178.982 176.094 0.067 0.000 1.062 254 V CA 2.553 64.891 62.300 0.063 0.000 1.038 254 V CB -1.314 30.531 31.823 0.037 0.000 0.646 254 V HN 1.000 nan 8.190 nan 0.000 0.447 255 N N 0.140 118.875 118.700 0.057 0.000 2.166 255 N HA -0.179 4.561 4.740 0.000 0.000 0.186 255 N C 1.503 177.060 175.510 0.079 0.000 1.019 255 N CA 1.708 54.787 53.050 0.048 0.000 0.856 255 N CB -0.228 38.275 38.487 0.026 0.000 0.993 255 N HN 0.500 nan 8.380 nan 0.000 0.426 256 D N -0.210 120.266 120.400 0.126 0.000 2.144 256 D HA -0.056 4.585 4.640 0.000 0.000 0.200 256 D C 1.919 178.407 176.300 0.313 0.000 0.978 256 D CA 0.743 54.874 54.000 0.218 0.000 0.833 256 D CB -0.040 40.911 40.800 0.251 0.000 0.961 256 D HN 0.433 nan 8.370 nan 0.000 0.470 257 I N 0.830 121.549 120.570 0.248 0.000 2.286 257 I HA -0.223 3.947 4.170 0.000 0.000 0.245 257 I C 2.534 178.679 176.117 0.048 0.000 1.104 257 I CA 0.762 62.124 61.300 0.104 0.000 1.397 257 I CB -0.212 37.809 38.000 0.033 0.000 1.072 257 I HN -0.086 nan 8.210 nan 0.000 0.417 258 Q N 1.037 120.869 119.800 0.054 0.000 2.045 258 Q HA -0.271 4.069 4.340 0.000 0.000 0.206 258 Q C 2.245 178.266 176.000 0.034 0.000 0.991 258 Q CA 1.859 57.681 55.803 0.031 0.000 0.851 258 Q CB -0.102 28.651 28.738 0.025 0.000 0.911 258 Q HN 0.421 nan 8.270 nan 0.000 0.418 259 K N 0.464 120.896 120.400 0.054 0.000 2.097 259 K HA -0.098 4.222 4.320 0.000 0.000 0.206 259 K C 2.056 178.693 176.600 0.061 0.000 1.049 259 K CA 0.765 57.081 56.287 0.048 0.000 0.933 259 K CB -0.164 32.367 32.500 0.051 0.000 0.717 259 K HN 0.185 nan 8.250 nan 0.000 0.442 260 L N 0.811 122.090 121.223 0.094 0.000 2.012 260 L HA -0.216 4.125 4.340 0.000 0.000 0.210 260 L C 2.055 178.934 176.870 0.016 0.000 1.073 260 L CA 1.430 56.310 54.840 0.068 0.000 0.748 260 L CB -0.203 41.868 42.059 0.020 0.000 0.891 260 L HN 0.033 nan 8.230 nan 0.000 0.431 261 V N 0.109 120.024 119.914 0.001 0.000 2.343 261 V HA -0.223 3.897 4.120 0.000 0.000 0.247 261 V C 2.690 178.803 176.094 0.031 0.000 1.051 261 V CA 1.818 64.118 62.300 -0.001 0.000 1.036 261 V CB -1.311 30.506 31.823 -0.009 0.000 0.654 261 V HN 0.660 nan 8.190 nan 0.000 0.451 262 G N -0.287 108.534 108.800 0.035 0.000 2.440 262 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 262 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 262 G C 1.689 176.642 174.900 0.088 0.000 1.154 262 G CA 1.081 46.210 45.100 0.047 0.000 0.767 262 G HN 0.475 nan 8.290 nan 0.000 0.552 263 K N -0.283 120.160 120.400 0.071 0.000 2.062 263 K HA 0.162 4.482 4.320 0.000 0.000 0.205 263 K C 2.521 179.195 176.600 0.123 0.000 1.051 263 K CA 0.517 56.867 56.287 0.106 0.000 0.941 263 K CB -0.233 32.304 32.500 0.062 0.000 0.719 263 K HN 0.250 nan 8.250 nan 0.000 0.440 264 L N 1.101 122.363 121.223 0.064 0.000 2.046 264 L HA -0.217 4.123 4.340 0.000 0.000 0.208 264 L C 1.993 178.908 176.870 0.074 0.000 1.077 264 L CA 0.961 55.821 54.840 0.035 0.000 0.747 264 L CB -0.511 41.545 42.059 -0.003 0.000 0.896 264 L HN 0.216 nan 8.230 nan 0.000 0.432 265 N N -0.486 118.276 118.700 0.102 0.000 2.069 265 N HA -0.264 4.477 4.740 0.000 0.000 0.191 265 N C 1.525 177.151 175.510 0.194 0.000 1.031 265 N CA 1.421 54.549 53.050 0.130 0.000 0.852 265 N CB -0.417 38.150 38.487 0.134 0.000 1.018 265 N HN 0.484 nan 8.380 nan 0.000 0.423 266 W N 1.785 123.103 121.300 0.029 0.000 2.358 266 W HA -0.123 4.537 4.660 0.000 0.000 0.303 266 W C 1.924 178.502 176.519 0.099 0.000 1.208 266 W CA 1.544 58.913 57.345 0.039 0.000 1.274 266 W CB -0.085 29.366 29.460 -0.015 0.000 1.138 266 W HN 0.061 nan 8.180 nan 0.000 0.515 267 A N 0.523 123.425 122.820 0.136 0.000 2.015 267 A HA -0.215 4.105 4.320 0.000 0.000 0.219 267 A C 1.933 179.588 177.584 0.119 0.000 1.163 267 A CA 2.058 54.148 52.037 0.089 0.000 0.646 267 A CB -1.177 17.806 19.000 -0.027 0.000 0.806 267 A HN 0.355 nan 8.150 nan 0.000 0.448 268 S N -0.353 115.386 115.700 0.065 0.000 2.547 268 S HA -0.174 4.296 4.470 0.000 0.000 0.235 268 S C 1.585 176.194 174.600 0.016 0.000 0.980 268 S CA 1.065 59.294 58.200 0.048 0.000 0.941 268 S CB -0.488 62.730 63.200 0.029 0.000 0.763 268 S HN 0.706 nan 8.310 nan 0.000 0.532 269 Q N -0.410 119.402 119.800 0.019 0.000 2.291 269 Q HA 0.111 4.451 4.340 0.000 0.000 0.205 269 Q C 1.514 177.610 176.000 0.161 0.000 0.970 269 Q CA 1.181 57.042 55.803 0.096 0.000 0.876 269 Q CB -0.099 28.723 28.738 0.140 0.000 0.935 269 Q HN 0.645 nan 8.270 nan 0.000 0.455 270 I N -2.503 118.104 120.570 0.061 0.000 4.922 270 I HA 0.050 4.220 4.170 0.000 0.000 0.331 270 I C -0.773 175.196 176.117 -0.246 0.000 1.260 270 I CA -0.145 61.073 61.300 -0.138 0.000 1.366 270 I CB 0.898 38.651 38.000 -0.412 0.000 1.386 270 I HN -0.112 nan 8.210 nan 0.000 0.483 271 Y N 4.396 124.638 120.300 -0.097 0.000 2.504 271 Y HA 0.421 4.971 4.550 0.000 0.000 0.351 271 Y C -2.094 173.759 175.900 -0.078 0.000 0.988 271 Y CA -2.394 55.654 58.100 -0.087 0.000 1.239 271 Y CB -0.077 38.347 38.460 -0.060 0.000 1.128 271 Y HN 0.074 nan 8.280 nan 0.000 0.525 272 P HA 0.189 nan 4.420 nan 0.000 0.275 272 P C 0.805 178.113 177.300 0.013 0.000 1.228 272 P CA 0.347 63.441 63.100 -0.010 0.000 0.786 272 P CB 1.168 32.844 31.700 -0.039 0.000 0.927 273 G N 1.435 110.237 108.800 0.003 0.000 2.179 273 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 273 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 273 G C 0.260 175.161 174.900 0.001 0.000 0.977 273 G CA -0.473 44.628 45.100 0.002 0.000 0.641 273 G HN 0.476 nan 8.290 nan 0.000 0.533 274 I N 1.070 121.647 120.570 0.011 0.000 2.775 274 I HA 0.157 4.327 4.170 0.000 0.000 0.290 274 I C 0.857 176.971 176.117 -0.006 0.000 1.203 274 I CA 1.085 62.386 61.300 0.001 0.000 1.433 274 I CB 0.446 38.453 38.000 0.011 0.000 1.354 274 I HN 0.203 nan 8.210 nan 0.000 0.579 275 K N 4.497 124.884 120.400 -0.022 0.000 2.340 275 K HA 0.600 4.920 4.320 0.000 0.000 0.244 275 K C -0.053 176.525 176.600 -0.037 0.000 0.973 275 K CA -0.678 55.593 56.287 -0.027 0.000 0.828 275 K CB 2.845 35.322 32.500 -0.039 0.000 1.226 275 K HN 0.271 nan 8.250 nan 0.000 0.437 276 V N 0.984 120.877 119.914 -0.035 0.000 3.400 276 V HA 0.029 4.149 4.120 0.000 0.000 0.281 276 V C 1.653 177.719 176.094 -0.048 0.000 1.617 276 V CA 0.105 62.380 62.300 -0.041 0.000 1.044 276 V CB 0.437 32.248 31.823 -0.019 0.000 0.858 276 V HN 0.718 nan 8.190 nan 0.000 0.425 277 R N 0.432 120.905 120.500 -0.046 0.000 2.082 277 R HA -0.203 4.137 4.340 0.000 0.000 0.234 277 R C 2.114 178.380 176.300 -0.057 0.000 1.136 277 R CA 2.119 58.190 56.100 -0.049 0.000 0.935 277 R CB 0.004 30.274 30.300 -0.050 0.000 0.842 277 R HN 0.383 nan 8.270 nan 0.000 0.430 278 Q N 0.457 120.217 119.800 -0.066 0.000 2.170 278 Q HA -0.118 4.222 4.340 0.000 0.000 0.203 278 Q C 2.257 178.204 176.000 -0.087 0.000 0.976 278 Q CA 1.187 56.947 55.803 -0.073 0.000 0.858 278 Q CB -0.179 28.513 28.738 -0.077 0.000 0.907 278 Q HN 0.439 nan 8.270 nan 0.000 0.433 279 L N -0.716 120.445 121.223 -0.102 0.000 2.056 279 L HA -0.173 4.168 4.340 0.000 0.000 0.207 279 L C 2.584 179.401 176.870 -0.088 0.000 1.078 279 L CA 0.755 55.519 54.840 -0.126 0.000 0.749 279 L CB -0.466 41.501 42.059 -0.154 0.000 0.901 279 L HN 0.203 nan 8.230 nan 0.000 0.433 280 C N 0.008 119.269 119.300 -0.065 0.000 2.425 280 C HA -0.140 4.320 4.460 0.000 0.000 0.277 280 C C 2.778 177.744 174.990 -0.040 0.000 1.280 280 C CA 0.624 59.616 59.018 -0.045 0.000 1.744 280 C CB -0.690 27.029 27.740 -0.035 0.000 1.989 280 C HN 0.409 nan 8.230 nan 0.000 0.491 281 K N 0.705 121.079 120.400 -0.045 0.000 2.152 281 K HA -0.122 4.198 4.320 0.000 0.000 0.206 281 K C 1.730 178.309 176.600 -0.034 0.000 1.048 281 K CA 1.133 57.398 56.287 -0.038 0.000 0.933 281 K CB -0.382 32.094 32.500 -0.041 0.000 0.721 281 K HN 0.562 nan 8.250 nan 0.000 0.447 282 L N 0.653 121.850 121.223 -0.043 0.000 2.083 282 L HA -0.152 4.188 4.340 0.000 0.000 0.209 282 L C 2.205 179.063 176.870 -0.020 0.000 1.083 282 L CA 0.945 55.764 54.840 -0.035 0.000 0.752 282 L CB -0.505 41.523 42.059 -0.051 0.000 0.899 282 L HN 0.113 nan 8.230 nan 0.000 0.433 283 L N -0.599 120.612 121.223 -0.021 0.000 2.551 283 L HA -0.028 4.312 4.340 0.000 0.000 0.228 283 L C 1.195 178.061 176.870 -0.007 0.000 1.153 283 L CA 0.149 54.983 54.840 -0.010 0.000 0.851 283 L CB -0.416 41.637 42.059 -0.010 0.000 0.959 283 L HN 0.176 nan 8.230 nan 0.000 0.451 284 R N 0.264 120.757 120.500 -0.011 0.000 2.694 284 R HA 0.407 4.747 4.340 0.000 0.000 0.268 284 R C 0.627 176.924 176.300 -0.005 0.000 1.061 284 R CA 0.599 56.694 56.100 -0.008 0.000 1.133 284 R CB 0.314 30.607 30.300 -0.011 0.000 1.020 284 R HN 0.198 nan 8.270 nan 0.000 0.475 285 G N -0.042 108.756 108.800 -0.003 0.000 2.685 285 G HA2 -0.228 3.733 3.960 0.000 0.000 0.387 285 G HA3 -0.228 3.733 3.960 0.000 0.000 0.387 285 G C -0.779 174.121 174.900 0.001 0.000 1.324 285 G CA -0.287 44.813 45.100 -0.001 0.000 0.878 285 G HN 0.573 nan 8.290 nan 0.000 0.527 286 T N 0.688 115.243 114.554 0.002 0.000 3.060 286 T HA 0.616 4.966 4.350 0.000 0.000 0.367 286 T C -0.080 174.623 174.700 0.004 0.000 1.229 286 T CA -0.203 61.899 62.100 0.003 0.000 1.104 286 T CB -0.270 68.599 68.868 0.002 0.000 1.083 286 T HN 0.626 nan 8.240 nan 0.000 0.524 287 K N 2.231 122.635 120.400 0.006 0.000 2.208 287 K HA 0.804 5.124 4.320 0.000 0.000 0.247 287 K C 0.086 176.692 176.600 0.009 0.000 0.953 287 K CA -0.967 55.325 56.287 0.008 0.000 0.837 287 K CB 1.836 34.343 32.500 0.012 0.000 1.131 287 K HN 0.581 nan 8.250 nan 0.000 0.431 288 A N 1.691 124.516 122.820 0.009 0.000 2.466 288 A HA -0.006 4.314 4.320 0.000 0.000 0.238 288 A C 1.077 178.668 177.584 0.011 0.000 1.074 288 A CA -0.159 51.883 52.037 0.008 0.000 0.774 288 A CB 0.056 19.060 19.000 0.006 0.000 1.015 288 A HN 0.804 nan 8.150 nan 0.000 0.498 289 L N 2.097 123.325 121.223 0.009 0.000 2.079 289 L HA -0.122 4.218 4.340 0.000 0.000 0.210 289 L C 2.527 179.406 176.870 0.014 0.000 1.081 289 L CA 2.950 57.796 54.840 0.011 0.000 0.752 289 L CB -0.479 41.583 42.059 0.005 0.000 0.896 289 L HN 0.919 nan 8.230 nan 0.000 0.433 290 T N -3.902 110.657 114.554 0.009 0.000 3.122 290 T HA 0.080 4.430 4.350 0.000 0.000 0.250 290 T C 0.694 175.401 174.700 0.011 0.000 1.067 290 T CA -0.401 61.703 62.100 0.007 0.000 0.966 290 T CB -0.426 68.441 68.868 -0.001 0.000 1.002 290 T HN 0.389 nan 8.240 nan 0.000 0.542 291 E N 1.463 121.674 120.200 0.018 0.000 2.316 291 E HA 0.343 4.693 4.350 0.000 0.000 0.275 291 E C -0.691 175.930 176.600 0.034 0.000 1.029 291 E CA -0.580 55.833 56.400 0.021 0.000 0.871 291 E CB 0.979 30.691 29.700 0.019 0.000 1.022 291 E HN 0.120 nan 8.360 nan 0.000 0.418 292 V N 6.472 126.406 119.914 0.034 0.000 2.555 292 V HA 0.135 4.255 4.120 0.000 0.000 0.286 292 V C 0.348 176.478 176.094 0.060 0.000 1.044 292 V CA 0.100 62.432 62.300 0.053 0.000 1.026 292 V CB 0.663 32.509 31.823 0.039 0.000 0.981 292 V HN 0.595 nan 8.190 nan 0.000 0.480 293 I N 6.973 127.596 120.570 0.089 0.000 2.382 293 I HA 0.348 4.518 4.170 0.000 0.000 0.286 293 I C -2.337 173.829 176.117 0.081 0.000 1.002 293 I CA -2.044 59.297 61.300 0.068 0.000 1.135 293 I CB 1.981 40.012 38.000 0.052 0.000 1.288 293 I HN 0.439 nan 8.210 nan 0.000 0.448 294 P HA 0.056 nan 4.420 nan 0.000 0.263 294 P C -0.566 176.750 177.300 0.027 0.000 1.195 294 P CA -0.308 62.823 63.100 0.052 0.000 0.762 294 P CB 0.295 32.013 31.700 0.031 0.000 0.799 295 L N 3.728 124.966 121.223 0.025 0.000 2.455 295 L HA 0.118 4.458 4.340 0.000 0.000 0.272 295 L C 1.459 178.312 176.870 -0.029 0.000 1.174 295 L CA 0.695 55.513 54.840 -0.037 0.000 0.869 295 L CB -0.413 41.600 42.059 -0.076 0.000 1.130 295 L HN 0.461 nan 8.230 nan 0.000 0.474 296 T N -0.527 114.001 114.554 -0.044 0.000 2.701 296 T HA 0.063 4.413 4.350 0.000 0.000 0.303 296 T C 1.014 175.691 174.700 -0.039 0.000 1.030 296 T CA -0.314 61.764 62.100 -0.036 0.000 1.010 296 T CB 0.600 69.443 68.868 -0.041 0.000 1.007 296 T HN 0.584 nan 8.240 nan 0.000 0.532 297 E N 0.271 120.452 120.200 -0.032 0.000 2.152 297 E HA -0.070 4.280 4.350 0.000 0.000 0.192 297 E C 1.869 178.444 176.600 -0.042 0.000 0.983 297 E CA 1.189 57.570 56.400 -0.032 0.000 0.818 297 E CB -0.322 29.363 29.700 -0.024 0.000 0.758 297 E HN 0.782 nan 8.360 nan 0.000 0.467 298 E N 0.031 120.203 120.200 -0.047 0.000 2.107 298 E HA 0.011 4.361 4.350 0.000 0.000 0.191 298 E C 1.934 178.493 176.600 -0.068 0.000 0.982 298 E CA 1.147 57.514 56.400 -0.053 0.000 0.809 298 E CB -0.450 29.219 29.700 -0.052 0.000 0.756 298 E HN 0.330 nan 8.360 nan 0.000 0.459 299 A N 1.046 123.818 122.820 -0.080 0.000 1.877 299 A HA -0.232 4.088 4.320 0.000 0.000 0.216 299 A C 2.143 179.653 177.584 -0.124 0.000 1.186 299 A CA 1.706 53.675 52.037 -0.114 0.000 0.620 299 A CB -0.544 18.376 19.000 -0.135 0.000 0.822 299 A HN 0.161 nan 8.150 nan 0.000 0.443 300 E N -0.466 119.676 120.200 -0.097 0.000 2.070 300 E HA -0.184 4.167 4.350 0.000 0.000 0.197 300 E C 1.816 178.378 176.600 -0.063 0.000 1.004 300 E CA 1.158 57.513 56.400 -0.076 0.000 0.805 300 E CB -0.292 29.383 29.700 -0.042 0.000 0.744 300 E HN 0.381 nan 8.360 nan 0.000 0.451 301 L N 0.876 122.065 121.223 -0.056 0.000 2.012 301 L HA -0.157 4.184 4.340 0.000 0.000 0.210 301 L C 2.325 179.161 176.870 -0.057 0.000 1.073 301 L CA 1.899 56.710 54.840 -0.049 0.000 0.748 301 L CB -1.000 41.032 42.059 -0.045 0.000 0.891 301 L HN 0.258 nan 8.230 nan 0.000 0.431 302 E N -0.693 119.465 120.200 -0.070 0.000 2.077 302 E HA -0.262 4.088 4.350 0.000 0.000 0.193 302 E C 2.229 178.779 176.600 -0.084 0.000 0.989 302 E CA 1.124 57.479 56.400 -0.075 0.000 0.800 302 E CB -0.113 29.536 29.700 -0.086 0.000 0.746 302 E HN 0.257 nan 8.360 nan 0.000 0.452 303 L N 0.664 121.824 121.223 -0.106 0.000 2.083 303 L HA -0.084 4.256 4.340 0.000 0.000 0.209 303 L C 2.166 178.995 176.870 -0.067 0.000 1.083 303 L CA 2.114 56.885 54.840 -0.115 0.000 0.752 303 L CB -0.677 41.280 42.059 -0.171 0.000 0.899 303 L HN 0.139 nan 8.230 nan 0.000 0.433 304 A N -1.133 121.657 122.820 -0.051 0.000 1.898 304 A HA -0.218 4.102 4.320 0.000 0.000 0.216 304 A C 2.334 179.899 177.584 -0.031 0.000 1.181 304 A CA 1.632 53.652 52.037 -0.030 0.000 0.620 304 A CB -0.650 18.337 19.000 -0.023 0.000 0.819 304 A HN 0.566 nan 8.150 nan 0.000 0.442 305 E N -0.079 120.098 120.200 -0.038 0.000 2.106 305 E HA -0.196 4.154 4.350 0.000 0.000 0.192 305 E C 1.535 178.114 176.600 -0.035 0.000 0.984 305 E CA 1.055 57.434 56.400 -0.034 0.000 0.806 305 E CB -0.131 29.547 29.700 -0.037 0.000 0.750 305 E HN 0.537 nan 8.360 nan 0.000 0.458 306 N N 0.740 119.413 118.700 -0.046 0.000 2.166 306 N HA -0.140 4.600 4.740 0.000 0.000 0.186 306 N C 1.782 177.258 175.510 -0.057 0.000 1.019 306 N CA 0.889 53.906 53.050 -0.054 0.000 0.856 306 N CB -0.264 38.182 38.487 -0.067 0.000 0.993 306 N HN 0.155 nan 8.380 nan 0.000 0.426 307 R N 0.737 121.211 120.500 -0.043 0.000 2.092 307 R HA -0.004 4.336 4.340 0.000 0.000 0.231 307 R C 1.849 178.134 176.300 -0.025 0.000 1.119 307 R CA 0.740 56.821 56.100 -0.033 0.000 0.970 307 R CB 0.004 30.297 30.300 -0.013 0.000 0.864 307 R HN 0.215 nan 8.270 nan 0.000 0.440 308 E N 0.739 120.927 120.200 -0.018 0.000 2.077 308 E HA -0.180 4.170 4.350 0.000 0.000 0.193 308 E C 1.967 178.568 176.600 0.002 0.000 0.989 308 E CA 1.173 57.568 56.400 -0.009 0.000 0.800 308 E CB -0.055 29.638 29.700 -0.011 0.000 0.746 308 E HN 0.360 nan 8.360 nan 0.000 0.452 309 I N 0.499 121.070 120.570 0.002 0.000 2.315 309 I HA -0.248 3.922 4.170 0.000 0.000 0.248 309 I C 2.075 178.237 176.117 0.075 0.000 1.117 309 I CA 0.835 62.162 61.300 0.046 0.000 1.404 309 I CB -0.062 37.963 38.000 0.042 0.000 1.071 309 I HN 0.024 nan 8.210 nan 0.000 0.419 310 L N 0.708 121.897 121.223 -0.056 0.000 2.592 310 L HA -0.002 4.338 4.340 0.000 0.000 0.227 310 L C 2.377 179.231 176.870 -0.028 0.000 1.127 310 L CA 0.145 54.883 54.840 -0.169 0.000 0.884 310 L CB -0.374 41.514 42.059 -0.284 0.000 1.065 310 L HN 0.252 nan 8.230 nan 0.000 0.457 311 K N 0.101 120.509 120.400 0.013 0.000 2.025 311 K HA -0.040 4.280 4.320 0.000 0.000 0.207 311 K C 0.348 176.976 176.600 0.047 0.000 1.049 311 K CA 0.835 57.135 56.287 0.021 0.000 0.933 311 K CB 0.056 32.564 32.500 0.013 0.000 0.714 311 K HN 0.091 nan 8.250 nan 0.000 0.438 312 E N 2.329 122.570 120.200 0.068 0.000 2.197 312 E HA 0.281 4.631 4.350 0.000 0.000 0.281 312 E C -2.389 174.289 176.600 0.130 0.000 0.995 312 E CA -2.637 53.803 56.400 0.066 0.000 0.808 312 E CB 1.340 31.057 29.700 0.028 0.000 1.093 312 E HN 0.186 nan 8.360 nan 0.000 0.394 313 P HA 0.072 nan 4.420 nan 0.000 0.269 313 P C -0.645 176.623 177.300 -0.054 0.000 1.209 313 P CA -0.146 63.027 63.100 0.122 0.000 0.776 313 P CB 0.624 32.371 31.700 0.079 0.000 0.876 314 V N 3.350 123.083 119.914 -0.301 0.000 2.735 314 V HA 0.442 4.562 4.120 0.000 0.000 0.310 314 V C 0.068 175.836 176.094 -0.544 0.000 1.061 314 V CA -0.579 61.371 62.300 -0.583 0.000 0.913 314 V CB 1.756 32.999 31.823 -0.967 0.000 1.005 314 V HN 0.743 nan 8.190 nan 0.000 0.428 315 H N 1.437 120.215 119.070 -0.487 0.000 2.834 315 H HA 0.824 5.381 4.556 0.000 0.000 0.369 315 H C -0.282 174.634 175.328 -0.688 0.000 1.174 315 H CA -0.730 54.969 56.048 -0.582 0.000 1.165 315 H CB 2.412 31.902 29.762 -0.454 0.000 1.820 315 H HN 0.769 nan 8.280 nan 0.000 0.558 316 G N 0.260 108.484 108.800 -0.960 0.000 2.471 316 G HA2 0.491 4.451 3.960 0.000 0.000 0.332 316 G HA3 0.491 4.451 3.960 0.000 0.000 0.332 316 G C -0.080 174.523 174.900 -0.495 0.000 1.176 316 G CA -0.373 44.193 45.100 -0.889 0.000 0.949 316 G HN 0.687 nan 8.290 nan 0.000 0.488 317 V N -1.531 118.337 119.914 -0.077 0.000 3.109 317 V HA 0.668 4.788 4.120 0.000 0.000 0.317 317 V C -0.349 175.873 176.094 0.213 0.000 1.074 317 V CA -1.349 60.969 62.300 0.030 0.000 1.033 317 V CB 0.857 32.733 31.823 0.087 0.000 1.111 317 V HN 0.630 nan 8.190 nan 0.000 0.458 318 Y N 0.075 120.582 120.300 0.345 0.000 2.340 318 Y HA 0.468 5.018 4.550 0.000 0.000 0.327 318 Y C -0.099 175.988 175.900 0.311 0.000 1.321 318 Y CA -0.204 58.092 58.100 0.326 0.000 1.433 318 Y CB 0.791 39.383 38.460 0.221 0.000 1.373 318 Y HN 0.747 nan 8.280 nan 0.000 0.538 319 Y N 1.627 122.148 120.300 0.368 0.000 2.308 319 Y HA 0.247 4.797 4.550 0.000 0.000 0.329 319 Y C -0.770 175.219 175.900 0.148 0.000 1.111 319 Y CA -1.447 56.799 58.100 0.245 0.000 1.179 319 Y CB 0.920 39.591 38.460 0.352 0.000 1.201 319 Y HN 0.489 nan 8.280 nan 0.000 0.483 320 D N 8.137 128.205 120.400 -0.554 0.000 2.462 320 D HA 0.304 4.944 4.640 0.000 0.000 0.245 320 D C -2.226 173.532 176.300 -0.904 0.000 1.122 320 D CA -2.569 51.110 54.000 -0.536 0.000 0.864 320 D CB 2.029 42.688 40.800 -0.234 0.000 1.098 320 D HN 0.342 nan 8.370 nan 0.000 0.541 321 P HA -0.100 nan 4.420 nan 0.000 0.230 321 P C 0.988 178.149 177.300 -0.232 0.000 1.158 321 P CA 0.537 63.324 63.100 -0.522 0.000 0.769 321 P CB 0.094 31.704 31.700 -0.150 0.000 0.807 322 S N -1.904 113.671 115.700 -0.209 0.000 2.607 322 S HA 0.062 4.532 4.470 0.000 0.000 0.224 322 S C 0.710 175.243 174.600 -0.112 0.000 0.969 322 S CA 0.033 58.161 58.200 -0.121 0.000 0.927 322 S CB -0.588 62.554 63.200 -0.097 0.000 0.772 322 S HN 0.141 nan 8.310 nan 0.000 0.533 323 K N 0.584 120.895 120.400 -0.148 0.000 2.350 323 K HA 0.488 4.809 4.320 0.000 0.000 0.241 323 K C -1.314 175.229 176.600 -0.096 0.000 0.994 323 K CA -0.970 55.250 56.287 -0.112 0.000 0.839 323 K CB 0.872 33.303 32.500 -0.114 0.000 1.244 323 K HN -0.008 nan 8.250 nan 0.000 0.443 324 D N 0.909 121.255 120.400 -0.089 0.000 2.329 324 D HA 0.182 4.823 4.640 0.000 0.000 0.246 324 D C -0.418 175.785 176.300 -0.161 0.000 1.111 324 D CA -0.168 53.770 54.000 -0.104 0.000 0.941 324 D CB 0.713 41.450 40.800 -0.104 0.000 1.169 324 D HN 0.040 nan 8.370 nan 0.000 0.441 325 L N 1.839 122.924 121.223 -0.229 0.000 2.307 325 L HA 0.441 4.782 4.340 0.000 0.000 0.282 325 L C 0.188 176.809 176.870 -0.415 0.000 1.051 325 L CA -0.299 54.311 54.840 -0.382 0.000 0.804 325 L CB 0.848 42.600 42.059 -0.512 0.000 1.197 325 L HN 0.257 nan 8.230 nan 0.000 0.431 326 I N 2.549 122.795 120.570 -0.539 0.000 2.436 326 I HA 0.536 4.706 4.170 0.000 0.000 0.289 326 I C -0.060 175.623 176.117 -0.723 0.000 1.010 326 I CA -0.634 60.287 61.300 -0.633 0.000 1.098 326 I CB 2.107 39.666 38.000 -0.736 0.000 1.266 326 I HN 0.631 nan 8.210 nan 0.000 0.434 327 A N 6.222 128.660 122.820 -0.638 0.000 2.331 327 A HA 0.693 5.013 4.320 0.000 0.000 0.320 327 A C -0.626 176.831 177.584 -0.211 0.000 1.138 327 A CA -0.541 51.207 52.037 -0.482 0.000 0.790 327 A CB 0.971 19.528 19.000 -0.739 0.000 1.206 327 A HN 0.748 nan 8.150 nan 0.000 0.470 328 E N 1.742 121.931 120.200 -0.018 0.000 2.212 328 E HA 0.609 4.959 4.350 0.000 0.000 0.268 328 E C -1.219 175.505 176.600 0.206 0.000 0.902 328 E CA -0.498 55.973 56.400 0.118 0.000 0.779 328 E CB 2.320 32.125 29.700 0.174 0.000 1.172 328 E HN 0.606 nan 8.360 nan 0.000 0.409 329 I N 2.050 122.745 120.570 0.208 0.000 2.498 329 I HA 0.253 4.423 4.170 0.000 0.000 0.290 329 I C -0.770 175.503 176.117 0.260 0.000 1.032 329 I CA -0.967 60.488 61.300 0.259 0.000 1.073 329 I CB 1.806 39.925 38.000 0.198 0.000 1.251 329 I HN 0.314 nan 8.210 nan 0.000 0.426 330 Q N 4.364 124.332 119.800 0.280 0.000 2.342 330 Q HA 0.403 4.743 4.340 0.000 0.000 0.267 330 Q C -0.676 175.462 176.000 0.231 0.000 1.038 330 Q CA -0.807 55.126 55.803 0.215 0.000 0.832 330 Q CB 2.469 31.274 28.738 0.112 0.000 1.323 330 Q HN 0.358 nan 8.270 nan 0.000 0.448 331 K N 2.059 122.510 120.400 0.086 0.000 2.312 331 K HA 0.121 4.441 4.320 0.000 0.000 0.287 331 K C -0.791 175.652 176.600 -0.260 0.000 1.062 331 K CA -0.132 55.935 56.287 -0.365 0.000 0.934 331 K CB 0.478 32.664 32.500 -0.523 0.000 1.027 331 K HN 0.681 nan 8.250 nan 0.000 0.478 332 Q N 3.517 123.133 119.800 -0.306 0.000 2.700 332 Q HA 0.389 4.730 4.340 0.000 0.000 0.249 332 Q C -0.011 175.853 176.000 -0.228 0.000 1.033 332 Q CA -0.781 54.909 55.803 -0.188 0.000 0.804 332 Q CB 1.121 29.802 28.738 -0.095 0.000 1.164 332 Q HN 0.836 nan 8.270 nan 0.000 0.500 333 G N 1.419 110.078 108.800 -0.234 0.000 2.796 333 G HA2 -0.193 3.768 3.960 0.000 0.000 0.571 333 G HA3 -0.193 3.768 3.960 0.000 0.000 0.571 333 G C -0.982 173.757 174.900 -0.268 0.000 1.370 333 G CA -1.004 43.976 45.100 -0.200 0.000 0.856 333 G HN 0.463 nan 8.290 nan 0.000 0.538 334 Q N 0.590 120.281 119.800 -0.181 0.000 2.304 334 Q HA 0.468 4.808 4.340 0.000 0.000 0.260 334 Q C 1.567 177.488 176.000 -0.131 0.000 0.965 334 Q CA 1.170 56.882 55.803 -0.152 0.000 0.898 334 Q CB 0.685 29.362 28.738 -0.102 0.000 1.196 334 Q HN 2.458 nan 8.270 nan 0.000 0.402 335 G N 2.730 111.483 108.800 -0.079 0.000 2.377 335 G HA2 -0.314 3.646 3.960 0.000 0.000 0.250 335 G HA3 -0.314 3.646 3.960 0.000 0.000 0.250 335 G C 0.141 175.045 174.900 0.006 0.000 1.039 335 G CA 0.277 45.395 45.100 0.030 0.000 0.625 335 G HN 0.536 nan 8.290 nan 0.000 0.526 336 Q N -0.466 119.203 119.800 -0.219 0.000 2.257 336 Q HA 0.565 4.905 4.340 0.000 0.000 0.255 336 Q C -0.911 174.851 176.000 -0.396 0.000 0.920 336 Q CA -0.502 55.207 55.803 -0.158 0.000 0.927 336 Q CB 1.051 29.716 28.738 -0.121 0.000 1.229 336 Q HN 0.447 nan 8.270 nan 0.000 0.433 337 W N 0.416 121.797 121.300 0.136 0.000 2.950 337 W HA 0.520 5.180 4.660 0.001 0.000 0.340 337 W C -0.268 176.364 176.519 0.188 0.000 1.139 337 W CA -0.587 56.863 57.345 0.175 0.000 1.188 337 W CB 2.109 31.720 29.460 0.252 0.000 1.426 337 W HN 0.304 nan 8.180 nan 0.000 0.531 338 T N 1.653 116.451 114.554 0.407 0.000 2.912 338 T HA 0.637 4.987 4.350 0.000 0.000 0.299 338 T C -1.781 173.116 174.700 0.328 0.000 1.052 338 T CA -0.522 61.736 62.100 0.265 0.000 0.996 338 T CB 0.717 69.657 68.868 0.120 0.000 1.070 338 T HN 0.317 nan 8.240 nan 0.000 0.465 339 Y N 1.339 121.734 120.300 0.157 0.000 2.562 339 Y HA 0.851 5.401 4.550 0.000 0.000 0.345 339 Y C -1.272 174.695 175.900 0.111 0.000 1.045 339 Y CA -1.267 56.913 58.100 0.133 0.000 1.028 339 Y CB 1.320 39.859 38.460 0.131 0.000 1.297 339 Y HN 0.398 nan 8.280 nan 0.000 0.463 340 Q N 2.955 122.903 119.800 0.247 0.000 2.375 340 Q HA 0.686 5.026 4.340 0.000 0.000 0.271 340 Q C -1.419 174.693 176.000 0.186 0.000 1.074 340 Q CA -0.592 55.323 55.803 0.186 0.000 0.808 340 Q CB 3.192 32.057 28.738 0.212 0.000 1.327 340 Q HN 0.775 nan 8.270 nan 0.000 0.441 341 I N 3.181 123.844 120.570 0.155 0.000 2.406 341 I HA 0.575 4.745 4.170 0.000 0.000 0.290 341 I C -1.108 175.015 176.117 0.011 0.000 0.999 341 I CA -1.119 60.164 61.300 -0.029 0.000 1.124 341 I CB 0.824 38.824 38.000 0.002 0.000 1.289 341 I HN 0.654 nan 8.210 nan 0.000 0.441 342 Y N 3.131 123.367 120.300 -0.106 0.000 2.625 342 Y HA 0.486 5.036 4.550 0.000 0.000 0.338 342 Y C -0.152 175.652 175.900 -0.160 0.000 1.123 342 Y CA -0.984 57.056 58.100 -0.101 0.000 1.046 342 Y CB 1.049 39.472 38.460 -0.060 0.000 1.299 342 Y HN 0.476 nan 8.280 nan 0.000 0.464 343 Q N -0.148 119.736 119.800 0.140 0.000 2.462 343 Q HA 0.227 4.567 4.340 0.000 0.000 0.224 343 Q C -0.642 175.420 176.000 0.103 0.000 0.911 343 Q CA 0.280 56.105 55.803 0.036 0.000 0.925 343 Q CB 1.012 29.730 28.738 -0.032 0.000 1.063 343 Q HN 0.609 nan 8.270 nan 0.000 0.572 344 E N 1.991 122.232 120.200 0.069 0.000 2.158 344 E HA 0.302 4.652 4.350 0.000 0.000 0.271 344 E C -2.561 173.835 176.600 -0.339 0.000 0.911 344 E CA -2.417 53.934 56.400 -0.083 0.000 0.767 344 E CB 1.417 31.057 29.700 -0.101 0.000 1.120 344 E HN -0.092 nan 8.360 nan 0.000 0.405 345 P HA -0.147 nan 4.420 nan 0.000 0.243 345 P C -0.430 176.088 177.300 -1.304 0.000 1.107 345 P CA 1.125 63.324 63.100 -1.502 0.000 0.848 345 P CB -0.576 30.373 31.700 -1.251 0.000 0.771 346 F N 0.335 119.741 119.950 -0.908 0.000 2.411 346 F HA -0.234 4.293 4.527 0.000 0.000 0.393 346 F C 0.753 176.378 175.800 -0.293 0.000 0.576 346 F CA 0.073 57.773 58.000 -0.501 0.000 1.609 346 F CB -1.354 37.441 39.000 -0.343 0.000 2.186 346 F HN 0.273 nan 8.300 nan 0.000 0.274 347 K N 2.537 122.843 120.400 -0.156 0.000 2.150 347 K HA 0.191 4.511 4.320 0.000 0.000 0.261 347 K C 0.023 176.622 176.600 -0.003 0.000 1.127 347 K CA -0.370 55.870 56.287 -0.078 0.000 0.989 347 K CB 0.104 32.568 32.500 -0.060 0.000 1.475 347 K HN 0.068 nan 8.250 nan 0.000 0.391 348 N N 2.426 121.124 118.700 -0.004 0.000 2.458 348 N HA -0.007 4.733 4.740 0.000 0.000 0.258 348 N C 1.238 176.806 175.510 0.097 0.000 1.219 348 N CA 0.130 53.228 53.050 0.080 0.000 0.902 348 N CB 0.839 39.335 38.487 0.015 0.000 1.076 348 N HN 0.346 nan 8.380 nan 0.000 0.455 349 L N 1.508 122.850 121.223 0.198 0.000 2.049 349 L HA -0.006 4.334 4.340 0.000 0.000 0.203 349 L C 1.146 178.321 176.870 0.508 0.000 1.074 349 L CA 1.195 56.247 54.840 0.352 0.000 0.749 349 L CB -0.103 42.148 42.059 0.321 0.000 0.907 349 L HN 0.653 nan 8.230 nan 0.000 0.439 350 K N -2.417 118.217 120.400 0.389 0.000 2.556 350 K HA 0.510 4.830 4.320 0.000 0.000 0.289 350 K C -1.184 175.525 176.600 0.181 0.000 1.040 350 K CA -0.838 55.681 56.287 0.386 0.000 0.894 350 K CB 2.029 34.780 32.500 0.417 0.000 1.547 350 K HN -0.332 nan 8.250 nan 0.000 0.417 351 T N -1.175 113.425 114.554 0.076 0.000 2.883 351 T HA 0.819 5.169 4.350 0.000 0.000 0.296 351 T C -1.078 173.393 174.700 -0.381 0.000 1.117 351 T CA -0.108 61.914 62.100 -0.130 0.000 1.006 351 T CB 1.903 70.718 68.868 -0.088 0.000 1.191 351 T HN 0.953 nan 8.240 nan 0.000 0.508 352 G N 0.865 109.152 108.800 -0.855 0.000 2.488 352 G HA2 0.661 4.622 3.960 0.000 0.000 0.301 352 G HA3 0.661 4.622 3.960 0.000 0.000 0.301 352 G C -2.184 172.334 174.900 -0.637 0.000 1.339 352 G CA -0.916 43.674 45.100 -0.849 0.000 0.803 352 G HN 0.826 nan 8.290 nan 0.000 0.482 353 K N -1.750 118.608 120.400 -0.071 0.000 2.509 353 K HA 0.780 5.100 4.320 0.000 0.000 0.266 353 K C -2.069 174.804 176.600 0.456 0.000 0.987 353 K CA -1.164 55.259 56.287 0.226 0.000 0.868 353 K CB 2.768 35.345 32.500 0.128 0.000 1.421 353 K HN 0.756 nan 8.250 nan 0.000 0.444 354 Y N 0.034 120.528 120.300 0.322 0.000 2.396 354 Y HA 0.561 5.111 4.550 0.000 0.000 0.332 354 Y C -0.783 175.296 175.900 0.299 0.000 1.034 354 Y CA -0.341 57.922 58.100 0.272 0.000 1.057 354 Y CB 2.168 40.761 38.460 0.220 0.000 1.220 354 Y HN 0.844 nan 8.280 nan 0.000 0.440 355 A N 5.257 127.900 122.820 -0.296 0.000 2.026 355 A HA 0.232 4.552 4.320 0.000 0.000 0.198 355 A C 0.809 178.150 177.584 -0.406 0.000 1.390 355 A CA -0.136 51.782 52.037 -0.199 0.000 0.915 355 A CB -0.184 18.761 19.000 -0.092 0.000 0.974 355 A HN 0.753 nan 8.150 nan 0.000 0.477 356 R N 0.336 120.448 120.500 -0.648 0.000 2.466 356 R HA -0.110 4.230 4.340 0.000 0.000 0.272 356 R C -0.460 175.727 176.300 -0.189 0.000 0.924 356 R CA 0.784 56.643 56.100 -0.402 0.000 1.107 356 R CB -0.000 30.069 30.300 -0.384 0.000 0.853 356 R HN 0.309 nan 8.270 nan 0.000 0.430 357 M N 5.113 124.675 119.600 -0.063 0.000 2.061 357 M HA 0.201 4.681 4.480 0.000 0.000 0.346 357 M C -0.253 176.065 176.300 0.030 0.000 1.112 357 M CA -0.163 55.140 55.300 0.004 0.000 1.021 357 M CB 1.370 33.967 32.600 -0.006 0.000 1.530 357 M HN 0.555 nan 8.290 nan 0.000 0.437 358 R N 2.022 122.566 120.500 0.074 0.000 2.220 358 R HA 0.511 4.851 4.340 0.000 0.000 0.340 358 R C 0.569 176.904 176.300 0.059 0.000 1.076 358 R CA 0.294 56.442 56.100 0.081 0.000 0.920 358 R CB 0.482 30.855 30.300 0.121 0.000 1.062 358 R HN 0.991 nan 8.270 nan 0.000 0.469 359 G N 1.500 110.318 108.800 0.029 0.000 2.660 359 G HA2 -0.223 3.737 3.960 0.000 0.000 0.247 359 G HA3 -0.223 3.737 3.960 0.000 0.000 0.247 359 G C 0.261 175.102 174.900 -0.098 0.000 1.328 359 G CA -0.314 44.779 45.100 -0.011 0.000 0.884 359 G HN 0.565 nan 8.290 nan 0.000 0.531 360 A N -1.117 121.540 122.820 -0.271 0.000 1.984 360 A HA 0.448 4.769 4.320 0.000 0.000 0.214 360 A C 0.934 178.208 177.584 -0.517 0.000 1.173 360 A CA 1.856 53.593 52.037 -0.499 0.000 0.673 360 A CB -0.135 18.374 19.000 -0.818 0.000 0.830 360 A HN 1.111 nan 8.150 nan 0.000 0.453 361 H N -1.400 117.706 119.070 0.060 0.000 2.600 361 H HA 0.647 5.203 4.556 0.000 0.000 0.357 361 H C -1.023 174.328 175.328 0.040 0.000 1.106 361 H CA -0.097 55.977 56.048 0.043 0.000 1.193 361 H CB 1.462 31.250 29.762 0.043 0.000 1.594 361 H HN 0.107 nan 8.280 nan 0.000 0.526 362 T N 1.453 116.075 114.554 0.112 0.000 2.739 362 T HA 0.342 4.692 4.350 0.000 0.000 0.303 362 T C -1.305 173.371 174.700 -0.040 0.000 1.389 362 T CA -0.889 61.227 62.100 0.028 0.000 1.001 362 T CB 1.782 70.674 68.868 0.039 0.000 1.436 362 T HN 0.885 nan 8.240 nan 0.000 0.500 363 N N 0.362 118.969 118.700 -0.156 0.000 2.469 363 N HA 0.468 5.208 4.740 0.000 0.000 0.286 363 N C 0.003 175.425 175.510 -0.146 0.000 1.275 363 N CA -0.682 52.246 53.050 -0.203 0.000 0.790 363 N CB 0.583 38.806 38.487 -0.440 0.000 1.446 363 N HN 0.349 nan 8.380 nan 0.000 0.501 364 D N -0.354 120.026 120.400 -0.033 0.000 2.178 364 D HA -0.084 4.556 4.640 0.000 0.000 0.201 364 D C 1.585 177.865 176.300 -0.033 0.000 0.980 364 D CA 0.901 54.996 54.000 0.158 0.000 0.842 364 D CB -0.065 40.900 40.800 0.274 0.000 0.948 364 D HN 0.370 nan 8.370 nan 0.000 0.472 365 V N 0.607 120.328 119.914 -0.321 0.000 2.307 365 V HA -0.232 3.888 4.120 0.000 0.000 0.245 365 V C 2.315 178.220 176.094 -0.314 0.000 1.045 365 V CA 1.504 63.557 62.300 -0.411 0.000 1.024 365 V CB -0.362 30.914 31.823 -0.913 0.000 0.651 365 V HN 0.138 nan 8.190 nan 0.000 0.449 366 K N -0.377 119.741 120.400 -0.471 0.000 2.074 366 K HA -0.232 4.088 4.320 0.000 0.000 0.209 366 K C 2.370 178.924 176.600 -0.077 0.000 1.048 366 K CA 1.719 57.900 56.287 -0.177 0.000 0.926 366 K CB -0.215 32.145 32.500 -0.232 0.000 0.713 366 K HN 0.518 nan 8.250 nan 0.000 0.444 367 Q N 0.291 120.022 119.800 -0.115 0.000 2.046 367 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 367 Q C 2.247 177.890 176.000 -0.596 0.000 0.975 367 Q CA 1.081 56.795 55.803 -0.149 0.000 0.836 367 Q CB -0.193 28.636 28.738 0.151 0.000 0.896 367 Q HN 0.209 nan 8.270 nan 0.000 0.428 368 L N 0.750 121.532 121.223 -0.735 0.000 2.012 368 L HA -0.190 4.150 4.340 0.000 0.000 0.210 368 L C 2.181 178.703 176.870 -0.581 0.000 1.073 368 L CA 1.989 56.300 54.840 -0.882 0.000 0.748 368 L CB -0.814 40.912 42.059 -0.554 0.000 0.891 368 L HN 0.146 nan 8.230 nan 0.000 0.431 369 T N -0.859 113.528 114.554 -0.278 0.000 2.788 369 T HA -0.177 4.173 4.350 0.000 0.000 0.268 369 T C 1.682 176.196 174.700 -0.311 0.000 1.044 369 T CA 1.651 63.636 62.100 -0.192 0.000 1.139 369 T CB -0.238 68.736 68.868 0.176 0.000 0.867 369 T HN 0.467 nan 8.240 nan 0.000 0.454 370 E N 1.094 121.109 120.200 -0.308 0.000 2.072 370 E HA 0.003 4.353 4.350 0.000 0.000 0.191 370 E C 2.561 178.709 176.600 -0.754 0.000 0.985 370 E CA 0.910 57.086 56.400 -0.374 0.000 0.801 370 E CB -0.224 29.363 29.700 -0.188 0.000 0.750 370 E HN 0.478 nan 8.360 nan 0.000 0.452 371 A N 0.855 123.053 122.820 -1.037 0.000 1.902 371 A HA -0.149 4.171 4.320 0.000 0.000 0.217 371 A C 2.481 179.667 177.584 -0.662 0.000 1.181 371 A CA 1.135 52.538 52.037 -1.057 0.000 0.623 371 A CB -0.673 17.793 19.000 -0.891 0.000 0.818 371 A HN 0.129 nan 8.150 nan 0.000 0.443 372 V N -0.101 119.422 119.914 -0.652 0.000 2.407 372 V HA -0.271 3.849 4.120 0.000 0.000 0.248 372 V C 2.760 178.543 176.094 -0.518 0.000 1.055 372 V CA 2.378 64.227 62.300 -0.753 0.000 1.049 372 V CB -0.644 30.536 31.823 -1.072 0.000 0.662 372 V HN 0.706 nan 8.190 nan 0.000 0.455 373 Q N 0.696 120.242 119.800 -0.423 0.000 2.046 373 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 373 Q C 2.285 178.169 176.000 -0.192 0.000 0.975 373 Q CA 1.826 57.472 55.803 -0.262 0.000 0.836 373 Q CB -0.492 28.125 28.738 -0.202 0.000 0.896 373 Q HN 0.493 nan 8.270 nan 0.000 0.428 374 K N 0.196 120.446 120.400 -0.250 0.000 2.057 374 K HA -0.130 4.190 4.320 0.000 0.000 0.207 374 K C 1.993 178.503 176.600 -0.151 0.000 1.049 374 K CA 1.569 57.760 56.287 -0.161 0.000 0.931 374 K CB -0.366 32.036 32.500 -0.162 0.000 0.714 374 K HN 0.386 nan 8.250 nan 0.000 0.440 375 I N 0.897 121.323 120.570 -0.240 0.000 2.394 375 I HA -0.211 3.960 4.170 0.000 0.000 0.251 375 I C 2.168 178.281 176.117 -0.006 0.000 1.136 375 I CA 1.132 62.303 61.300 -0.215 0.000 1.425 375 I CB -0.281 37.537 38.000 -0.303 0.000 1.079 375 I HN 0.140 nan 8.210 nan 0.000 0.425 376 T N -0.036 114.548 114.554 0.049 0.000 2.737 376 T HA -0.153 4.197 4.350 0.000 0.000 0.265 376 T C 1.949 176.668 174.700 0.031 0.000 1.038 376 T CA 2.061 64.212 62.100 0.084 0.000 1.144 376 T CB -0.346 68.549 68.868 0.044 0.000 0.866 376 T HN 0.355 nan 8.240 nan 0.000 0.434 377 T N 1.648 116.201 114.554 -0.003 0.000 2.746 377 T HA -0.099 4.251 4.350 0.000 0.000 0.267 377 T C 1.890 176.582 174.700 -0.013 0.000 1.039 377 T CA 1.231 63.330 62.100 -0.002 0.000 1.142 377 T CB -0.237 68.629 68.868 -0.004 0.000 0.866 377 T HN 0.512 nan 8.240 nan 0.000 0.444 378 E N 0.813 120.999 120.200 -0.022 0.000 2.077 378 E HA -0.134 4.216 4.350 0.000 0.000 0.193 378 E C 2.200 178.751 176.600 -0.082 0.000 0.989 378 E CA 1.227 57.595 56.400 -0.054 0.000 0.800 378 E CB -0.029 29.652 29.700 -0.032 0.000 0.746 378 E HN 0.384 nan 8.360 nan 0.000 0.452 379 S N 0.319 116.040 115.700 0.036 0.000 2.406 379 S HA -0.067 4.403 4.470 0.000 0.000 0.228 379 S C 1.912 176.574 174.600 0.103 0.000 1.020 379 S CA 0.688 59.008 58.200 0.199 0.000 0.965 379 S CB -0.107 63.247 63.200 0.258 0.000 0.798 379 S HN 0.262 nan 8.310 nan 0.000 0.488 380 I N 1.138 121.731 120.570 0.039 0.000 2.315 380 I HA -0.139 4.031 4.170 0.000 0.000 0.248 380 I C 2.152 178.247 176.117 -0.037 0.000 1.117 380 I CA 0.708 62.020 61.300 0.021 0.000 1.404 380 I CB -0.409 37.608 38.000 0.027 0.000 1.071 380 I HN 0.122 nan 8.210 nan 0.000 0.419 381 V N 1.152 121.019 119.914 -0.079 0.000 2.233 381 V HA -0.309 3.812 4.120 0.000 0.000 0.247 381 V C 2.253 178.203 176.094 -0.240 0.000 1.050 381 V CA 2.194 64.420 62.300 -0.123 0.000 1.010 381 V CB -0.448 31.304 31.823 -0.119 0.000 0.637 381 V HN 0.321 nan 8.190 nan 0.000 0.444 382 I N -1.864 118.435 120.570 -0.451 0.000 2.286 382 I HA -0.174 3.996 4.170 0.000 0.000 0.245 382 I C 2.074 177.666 176.117 -0.874 0.000 1.104 382 I CA 1.554 62.343 61.300 -0.852 0.000 1.397 382 I CB -0.226 36.810 38.000 -1.606 0.000 1.072 382 I HN 0.419 nan 8.210 nan 0.000 0.417 383 W N -0.090 121.058 121.300 -0.254 0.000 2.868 383 W HA 0.366 5.027 4.660 0.000 0.000 0.320 383 W C 1.456 177.871 176.519 -0.175 0.000 1.076 383 W CA 0.609 57.734 57.345 -0.367 0.000 1.576 383 W CB -0.158 28.982 29.460 -0.535 0.000 1.030 383 W HN 0.289 nan 8.180 nan 0.000 0.558 384 G N 2.526 111.365 108.800 0.064 0.000 2.153 384 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 384 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 384 G C 0.169 175.121 174.900 0.086 0.000 0.994 384 G CA 1.056 46.193 45.100 0.062 0.000 0.698 384 G HN 0.362 nan 8.290 nan 0.000 0.521 385 K N -1.452 119.013 120.400 0.108 0.000 2.555 385 K HA 0.720 5.040 4.320 0.000 0.000 0.279 385 K C -0.240 176.402 176.600 0.069 0.000 0.986 385 K CA -0.387 55.948 56.287 0.081 0.000 0.880 385 K CB 0.937 33.482 32.500 0.074 0.000 1.474 385 K HN 0.509 nan 8.250 nan 0.000 0.433 386 T N -0.559 114.018 114.554 0.039 0.000 2.909 386 T HA 0.506 4.856 4.350 0.000 0.000 0.286 386 T C -2.098 172.551 174.700 -0.085 0.000 1.002 386 T CA -1.437 60.671 62.100 0.014 0.000 1.074 386 T CB 0.933 69.836 68.868 0.058 0.000 0.984 386 T HN 0.492 nan 8.240 nan 0.000 0.495 387 P HA 0.374 nan 4.420 nan 0.000 0.278 387 P C -0.906 176.158 177.300 -0.393 0.000 1.258 387 P CA -0.883 61.973 63.100 -0.407 0.000 0.811 387 P CB 0.733 32.033 31.700 -0.666 0.000 1.063 388 K N 1.021 121.223 120.400 -0.330 0.000 2.339 388 K HA 0.316 4.636 4.320 0.000 0.000 0.286 388 K C -0.285 176.131 176.600 -0.308 0.000 1.050 388 K CA -0.039 56.125 56.287 -0.205 0.000 0.956 388 K CB -0.063 32.347 32.500 -0.149 0.000 0.990 388 K HN 0.312 nan 8.250 nan 0.000 0.475 389 F N 2.098 121.997 119.950 -0.085 0.000 2.379 389 F HA 0.279 4.806 4.527 0.000 0.000 0.332 389 F C 0.658 176.462 175.800 0.006 0.000 1.096 389 F CA -0.392 57.563 58.000 -0.075 0.000 1.105 389 F CB 1.135 40.065 39.000 -0.116 0.000 1.189 389 F HN 0.149 nan 8.300 nan 0.000 0.515 390 K N 4.661 125.169 120.400 0.180 0.000 2.507 390 K HA 0.524 4.845 4.320 0.000 0.000 0.253 390 K C -1.310 175.390 176.600 0.167 0.000 0.969 390 K CA -0.408 55.974 56.287 0.158 0.000 0.908 390 K CB 1.603 34.149 32.500 0.078 0.000 1.127 390 K HN 0.497 nan 8.250 nan 0.000 0.437 391 L N 4.013 125.365 121.223 0.215 0.000 2.342 391 L HA 0.466 4.806 4.340 0.000 0.000 0.271 391 L C -2.011 174.981 176.870 0.203 0.000 1.008 391 L CA -2.197 52.718 54.840 0.126 0.000 0.818 391 L CB 2.028 44.011 42.059 -0.126 0.000 1.296 391 L HN 0.374 nan 8.230 nan 0.000 0.427 392 P HA 0.251 nan 4.420 nan 0.000 0.212 392 P C -0.653 176.858 177.300 0.353 0.000 1.816 392 P CA 0.260 63.516 63.100 0.260 0.000 0.944 392 P CB 0.279 32.103 31.700 0.207 0.000 1.896 393 I N -0.504 120.342 120.570 0.459 0.000 2.752 393 I HA 0.253 4.424 4.170 0.000 0.000 0.295 393 I C -0.797 175.538 176.117 0.363 0.000 1.219 393 I CA -0.902 60.582 61.300 0.308 0.000 1.030 393 I CB 2.620 40.698 38.000 0.129 0.000 1.259 393 I HN -0.198 nan 8.210 nan 0.000 0.423 394 Q N 5.741 125.557 119.800 0.027 0.000 2.352 394 Q HA 0.191 4.531 4.340 0.000 0.000 0.260 394 Q C 0.580 176.713 176.000 0.223 0.000 0.976 394 Q CA -0.313 55.384 55.803 -0.176 0.000 0.881 394 Q CB 1.286 29.860 28.738 -0.273 0.000 1.235 394 Q HN 0.560 nan 8.270 nan 0.000 0.419 395 K N 2.007 122.517 120.400 0.183 0.000 2.063 395 K HA -0.232 4.088 4.320 0.000 0.000 0.208 395 K C 1.640 178.422 176.600 0.303 0.000 1.048 395 K CA 1.479 57.928 56.287 0.270 0.000 0.928 395 K CB 0.061 32.548 32.500 -0.021 0.000 0.713 395 K HN 0.701 nan 8.250 nan 0.000 0.442 396 E N 0.291 120.575 120.200 0.139 0.000 2.085 396 E HA -0.154 4.196 4.350 0.000 0.000 0.194 396 E C 1.581 178.266 176.600 0.141 0.000 0.994 396 E CA 1.623 58.091 56.400 0.113 0.000 0.801 396 E CB 0.115 29.831 29.700 0.027 0.000 0.743 396 E HN 0.211 nan 8.360 nan 0.000 0.453 397 T N 0.900 115.535 114.554 0.135 0.000 2.746 397 T HA -0.182 4.168 4.350 0.000 0.000 0.267 397 T C 1.238 176.077 174.700 0.232 0.000 1.039 397 T CA 1.231 63.403 62.100 0.119 0.000 1.142 397 T CB -0.455 68.449 68.868 0.061 0.000 0.866 397 T HN 0.454 nan 8.240 nan 0.000 0.444 398 W N 2.236 123.650 121.300 0.191 0.000 2.378 398 W HA -0.094 4.566 4.660 0.000 0.000 0.313 398 W C 2.035 178.772 176.519 0.364 0.000 1.197 398 W CA 1.313 58.843 57.345 0.310 0.000 1.304 398 W CB -0.555 29.126 29.460 0.369 0.000 1.148 398 W HN 0.341 nan 8.180 nan 0.000 0.494 399 E N -0.219 120.254 120.200 0.455 0.000 2.065 399 E HA -0.277 4.074 4.350 0.000 0.000 0.201 399 E C 2.111 178.768 176.600 0.095 0.000 1.016 399 E CA 3.032 59.596 56.400 0.273 0.000 0.818 399 E CB -0.388 29.474 29.700 0.270 0.000 0.749 399 E HN 0.099 nan 8.360 nan 0.000 0.453 400 T N 0.584 115.195 114.554 0.094 0.000 2.720 400 T HA -0.198 4.153 4.350 0.000 0.000 0.268 400 T C 1.165 175.850 174.700 -0.025 0.000 1.037 400 T CA 1.373 63.494 62.100 0.036 0.000 1.144 400 T CB -0.387 68.508 68.868 0.045 0.000 0.864 400 T HN 0.457 nan 8.240 nan 0.000 0.444 401 W N 0.011 121.165 121.300 -0.243 0.000 2.408 401 W HA -0.095 4.565 4.660 0.001 0.000 0.311 401 W C 1.520 177.728 176.519 -0.517 0.000 1.190 401 W CA 0.593 57.663 57.345 -0.459 0.000 1.321 401 W CB -0.518 28.552 29.460 -0.650 0.000 1.143 401 W HN 0.333 nan 8.180 nan 0.000 0.501 402 W N 1.255 122.175 121.300 -0.632 0.000 2.658 402 W HA -0.103 4.557 4.660 0.000 0.000 0.263 402 W C 2.924 179.200 176.519 -0.405 0.000 1.274 402 W CA 2.243 59.174 57.345 -0.691 0.000 1.343 402 W CB -0.631 28.389 29.460 -0.733 0.000 1.106 402 W HN -0.133 nan 8.180 nan 0.000 0.615 403 T N -2.572 111.923 114.554 -0.098 0.000 2.951 403 T HA -0.109 4.242 4.350 0.000 0.000 0.268 403 T C 1.339 175.973 174.700 -0.110 0.000 1.073 403 T CA 1.405 63.476 62.100 -0.048 0.000 1.134 403 T CB -0.164 68.705 68.868 0.001 0.000 0.884 403 T HN 0.205 nan 8.240 nan 0.000 0.479 404 E N -0.730 119.336 120.200 -0.224 0.000 2.307 404 E HA 0.168 4.518 4.350 0.000 0.000 0.195 404 E C 0.016 176.425 176.600 -0.317 0.000 0.975 404 E CA -0.325 55.942 56.400 -0.220 0.000 0.878 404 E CB 0.121 29.699 29.700 -0.204 0.000 0.845 404 E HN 0.496 nan 8.360 nan 0.000 0.488 405 Y N 0.578 120.377 120.300 -0.835 0.000 2.357 405 Y HA -0.065 4.485 4.550 0.001 0.000 0.340 405 Y C 0.555 176.122 175.900 -0.556 0.000 1.260 405 Y CA -0.767 56.662 58.100 -1.118 0.000 1.425 405 Y CB 0.383 37.736 38.460 -1.845 0.000 1.326 405 Y HN 0.037 nan 8.280 nan 0.000 0.580 406 W N 0.362 121.207 121.300 -0.757 0.000 2.942 406 W HA 0.313 4.973 4.660 0.000 0.000 0.263 406 W C -0.147 176.109 176.519 -0.439 0.000 1.296 406 W CA -0.322 56.729 57.345 -0.491 0.000 1.504 406 W CB -0.321 28.900 29.460 -0.398 0.000 1.096 406 W HN 0.206 nan 8.180 nan 0.000 0.639 407 Q N 1.562 120.918 119.800 -0.739 0.000 2.306 407 Q HA 0.461 4.801 4.340 0.000 0.000 0.241 407 Q C -0.001 176.058 176.000 0.097 0.000 0.948 407 Q CA -0.016 55.685 55.803 -0.170 0.000 0.886 407 Q CB 1.414 30.115 28.738 -0.062 0.000 1.227 407 Q HN 0.163 nan 8.270 nan 0.000 0.457 408 A N 1.420 124.317 122.820 0.129 0.000 2.354 408 A HA 0.603 4.923 4.320 0.000 0.000 0.269 408 A C 0.103 177.754 177.584 0.111 0.000 1.109 408 A CA 0.072 52.184 52.037 0.125 0.000 0.800 408 A CB 0.858 19.897 19.000 0.065 0.000 1.045 408 A HN 0.626 nan 8.150 nan 0.000 0.489 409 T N 1.348 115.876 114.554 -0.043 0.000 2.739 409 T HA 0.638 4.988 4.350 0.000 0.000 0.303 409 T C -2.312 172.335 174.700 -0.089 0.000 1.389 409 T CA -0.322 61.607 62.100 -0.285 0.000 1.001 409 T CB 1.202 69.426 68.868 -1.073 0.000 1.436 409 T HN 1.195 nan 8.240 nan 0.000 0.500 410 W N 4.411 125.541 121.300 -0.283 0.000 4.199 410 W HA 0.471 5.132 4.660 0.001 0.000 0.288 410 W C -2.334 174.105 176.519 -0.133 0.000 1.244 410 W CA -1.006 56.277 57.345 -0.104 0.000 1.309 410 W CB 0.350 29.776 29.460 -0.056 0.000 1.199 410 W HN 0.847 nan 8.180 nan 0.000 0.485 411 I N 4.401 124.479 120.570 -0.819 0.000 2.648 411 I HA 0.711 4.881 4.170 0.000 0.000 0.304 411 I C -1.955 173.407 176.117 -1.257 0.000 1.009 411 I CA -2.637 58.083 61.300 -0.967 0.000 1.114 411 I CB 1.750 39.165 38.000 -0.976 0.000 1.293 411 I HN 0.063 nan 8.210 nan 0.000 0.449 412 P HA 0.043 nan 4.420 nan 0.000 0.286 412 P C -0.436 176.740 177.300 -0.207 0.000 1.293 412 P CA -0.292 62.546 63.100 -0.438 0.000 0.770 412 P CB 0.345 31.996 31.700 -0.081 0.000 1.206 413 E N 0.483 120.641 120.200 -0.070 0.000 2.966 413 E HA -0.081 4.270 4.350 0.000 0.000 0.254 413 E C -0.651 176.011 176.600 0.103 0.000 0.923 413 E CA 0.449 56.833 56.400 -0.026 0.000 0.960 413 E CB -0.033 29.658 29.700 -0.015 0.000 0.901 413 E HN 0.343 nan 8.360 nan 0.000 0.525 414 W N 3.205 124.401 121.300 -0.172 0.000 3.075 414 W HA 0.607 5.267 4.660 0.000 0.000 0.334 414 W C -1.296 175.159 176.519 -0.107 0.000 1.243 414 W CA -0.912 56.354 57.345 -0.132 0.000 1.170 414 W CB 0.725 30.039 29.460 -0.244 0.000 1.452 414 W HN 0.372 nan 8.180 nan 0.000 0.572 415 E N 1.157 121.424 120.200 0.113 0.000 2.367 415 E HA 0.372 4.722 4.350 0.000 0.000 0.273 415 E C -1.633 175.126 176.600 0.265 0.000 0.903 415 E CA -1.056 55.316 56.400 -0.046 0.000 0.764 415 E CB 3.245 32.925 29.700 -0.035 0.000 1.252 415 E HN 0.272 nan 8.360 nan 0.000 0.446 416 F N 2.507 122.492 119.950 0.058 0.000 2.443 416 F HA 0.403 4.930 4.527 0.000 0.000 0.353 416 F C -0.825 175.048 175.800 0.122 0.000 1.101 416 F CA -0.257 57.855 58.000 0.187 0.000 1.226 416 F CB 0.820 39.898 39.000 0.130 0.000 1.140 416 F HN 0.136 nan 8.300 nan 0.000 0.557 417 V N 6.801 126.230 119.914 -0.809 0.000 2.623 417 V HA 0.299 4.419 4.120 0.000 0.000 0.304 417 V C -1.012 174.518 176.094 -0.940 0.000 1.054 417 V CA -0.866 60.995 62.300 -0.731 0.000 0.882 417 V CB 1.609 33.302 31.823 -0.216 0.000 1.002 417 V HN 0.828 nan 8.190 nan 0.000 0.424 418 N N 4.308 122.541 118.700 -0.777 0.000 2.739 418 N HA 0.198 4.939 4.740 0.000 0.000 0.266 418 N C -0.167 175.273 175.510 -0.118 0.000 1.168 418 N CA 0.085 52.932 53.050 -0.338 0.000 1.055 418 N CB 0.260 38.707 38.487 -0.065 0.000 1.393 418 N HN 0.815 nan 8.380 nan 0.000 0.514 419 T N 0.925 115.437 114.554 -0.070 0.000 3.155 419 T HA 0.434 4.784 4.350 0.000 0.000 0.384 419 T C -2.617 172.104 174.700 0.034 0.000 1.351 419 T CA -1.827 60.265 62.100 -0.013 0.000 1.198 419 T CB 1.196 70.060 68.868 -0.007 0.000 1.106 419 T HN 0.149 nan 8.240 nan 0.000 0.564 420 P HA 0.290 nan 4.420 nan 0.000 0.271 420 P C -2.198 175.122 177.300 0.035 0.000 1.233 420 P CA -1.137 61.997 63.100 0.056 0.000 0.789 420 P CB -0.295 31.435 31.700 0.050 0.000 0.951 421 P HA 0.173 nan 4.420 nan 0.000 0.276 421 P C -0.882 176.469 177.300 0.085 0.000 1.230 421 P CA -0.095 63.037 63.100 0.053 0.000 0.776 421 P CB 0.335 32.059 31.700 0.040 0.000 0.888 422 L N 3.194 124.473 121.223 0.094 0.000 2.371 422 L HA 0.161 4.501 4.340 0.000 0.000 0.272 422 L C 0.373 177.296 176.870 0.089 0.000 1.124 422 L CA -0.435 54.481 54.840 0.127 0.000 0.816 422 L CB 0.964 43.096 42.059 0.123 0.000 1.129 422 L HN 0.159 nan 8.230 nan 0.000 0.448 423 V N 4.248 124.243 119.914 0.134 0.000 2.470 423 V HA 0.326 4.446 4.120 0.000 0.000 0.276 423 V C 0.145 176.221 176.094 -0.029 0.000 1.040 423 V CA -0.325 62.040 62.300 0.108 0.000 1.008 423 V CB 0.319 32.246 31.823 0.172 0.000 0.990 423 V HN 0.872 nan 8.190 nan 0.000 0.477 424 K N 4.588 124.893 120.400 -0.159 0.000 2.532 424 K HA 0.703 5.024 4.320 0.000 0.000 0.265 424 K C -1.547 174.798 176.600 -0.424 0.000 0.948 424 K CA -1.082 55.015 56.287 -0.317 0.000 0.842 424 K CB 1.740 33.964 32.500 -0.461 0.000 1.392 424 K HN 0.318 nan 8.250 nan 0.000 0.436 425 L N 1.831 122.838 121.223 -0.360 0.000 2.367 425 L HA 0.226 4.566 4.340 0.000 0.000 0.275 425 L C 0.104 176.766 176.870 -0.346 0.000 1.129 425 L CA -0.382 54.263 54.840 -0.326 0.000 0.839 425 L CB 0.244 42.143 42.059 -0.268 0.000 1.133 425 L HN 0.702 nan 8.230 nan 0.000 0.453 426 W N 2.233 123.415 121.300 -0.197 0.000 2.942 426 W HA 0.104 4.764 4.660 0.000 0.000 0.263 426 W C -0.019 176.545 176.519 0.076 0.000 1.296 426 W CA -0.183 57.136 57.345 -0.042 0.000 1.504 426 W CB 0.120 29.593 29.460 0.023 0.000 1.096 426 W HN 0.472 nan 8.180 nan 0.000 0.639 427 Y N -2.266 118.127 120.300 0.156 0.000 2.638 427 Y HA 0.624 5.174 4.550 0.000 0.000 0.335 427 Y C -1.071 174.868 175.900 0.064 0.000 1.155 427 Y CA -2.289 55.867 58.100 0.093 0.000 1.046 427 Y CB 0.721 39.235 38.460 0.090 0.000 1.303 427 Y HN -0.189 nan 8.280 nan 0.000 0.460 428 Q N 2.209 122.157 119.800 0.247 0.000 2.274 428 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 428 Q C -1.688 174.446 176.000 0.225 0.000 1.015 428 Q CA -0.742 55.157 55.803 0.160 0.000 0.775 428 Q CB 2.013 30.799 28.738 0.080 0.000 1.256 428 Q HN 0.866 nan 8.270 nan 0.000 0.442 429 L N 2.536 123.899 121.223 0.234 0.000 2.439 429 L HA 0.204 4.544 4.340 0.000 0.000 0.269 429 L C 0.606 177.576 176.870 0.166 0.000 1.179 429 L CA -0.283 54.671 54.840 0.191 0.000 0.828 429 L CB 0.355 42.515 42.059 0.168 0.000 1.106 429 L HN 0.518 nan 8.230 nan 0.000 0.467 430 E N 1.714 122.031 120.200 0.195 0.000 2.390 430 E HA 0.035 4.385 4.350 0.000 0.000 0.261 430 E C 0.332 177.100 176.600 0.280 0.000 1.076 430 E CA -0.105 56.421 56.400 0.209 0.000 0.905 430 E CB 1.094 30.919 29.700 0.209 0.000 0.984 430 E HN 0.375 nan 8.360 nan 0.000 0.427 431 K N 0.804 121.312 120.400 0.180 0.000 2.243 431 K HA 0.033 4.354 4.320 0.000 0.000 0.201 431 K C 0.296 176.988 176.600 0.154 0.000 1.051 431 K CA 0.765 57.158 56.287 0.177 0.000 0.970 431 K CB 0.389 32.945 32.500 0.093 0.000 0.755 431 K HN 0.298 nan 8.250 nan 0.000 0.465 432 E N 0.292 120.470 120.200 -0.036 0.000 2.277 432 E HA 0.301 4.651 4.350 0.000 0.000 0.266 432 E C -2.661 173.454 176.600 -0.808 0.000 0.901 432 E CA -2.683 53.522 56.400 -0.324 0.000 0.782 432 E CB 1.146 30.744 29.700 -0.170 0.000 1.228 432 E HN -0.154 nan 8.360 nan 0.000 0.424 433 P HA 0.147 nan 4.420 nan 0.000 0.269 433 P C -0.131 176.957 177.300 -0.353 0.000 1.215 433 P CA 0.137 62.686 63.100 -0.918 0.000 0.780 433 P CB 0.525 31.909 31.700 -0.527 0.000 0.898 434 I N 1.848 122.312 120.570 -0.177 0.000 2.315 434 I HA 0.160 4.330 4.170 0.000 0.000 0.291 434 I C 0.474 176.565 176.117 -0.043 0.000 1.006 434 I CA -1.047 60.209 61.300 -0.074 0.000 1.265 434 I CB 1.191 39.184 38.000 -0.011 0.000 1.387 434 I HN 0.011 nan 8.210 nan 0.000 0.475 435 V N 5.707 125.598 119.914 -0.039 0.000 2.715 435 V HA 0.279 4.399 4.120 0.000 0.000 0.299 435 V C 1.294 177.385 176.094 -0.005 0.000 1.054 435 V CA 0.642 62.930 62.300 -0.020 0.000 1.077 435 V CB 0.773 32.584 31.823 -0.020 0.000 0.972 435 V HN 1.139 nan 8.190 nan 0.000 0.484 436 G N 3.031 111.833 108.800 0.004 0.000 2.148 436 G HA2 -0.034 3.926 3.960 0.000 0.000 0.254 436 G HA3 -0.034 3.926 3.960 0.000 0.000 0.254 436 G C 0.169 175.080 174.900 0.019 0.000 0.981 436 G CA 0.264 45.370 45.100 0.011 0.000 0.670 436 G HN 1.580 nan 8.290 nan 0.000 0.528 437 A N -0.514 122.321 122.820 0.025 0.000 2.365 437 A HA 0.788 5.108 4.320 0.000 0.000 0.318 437 A C 0.023 177.644 177.584 0.062 0.000 1.091 437 A CA -0.052 52.011 52.037 0.043 0.000 0.763 437 A CB 1.158 20.181 19.000 0.039 0.000 1.248 437 A HN 0.506 nan 8.150 nan 0.000 0.442 438 E N 1.031 121.289 120.200 0.097 0.000 2.324 438 E HA 0.246 4.596 4.350 0.000 0.000 0.271 438 E C -0.597 176.104 176.600 0.167 0.000 1.028 438 E CA 0.048 56.516 56.400 0.113 0.000 0.890 438 E CB 0.465 30.257 29.700 0.154 0.000 1.004 438 E HN 0.541 nan 8.360 nan 0.000 0.431 439 T N 5.440 120.047 114.554 0.088 0.000 2.729 439 T HA 0.187 4.537 4.350 0.000 0.000 0.296 439 T C -0.634 174.090 174.700 0.039 0.000 0.928 439 T CA -0.168 61.966 62.100 0.058 0.000 1.045 439 T CB -0.154 68.707 68.868 -0.013 0.000 0.902 439 T HN 0.231 nan 8.240 nan 0.000 0.500 440 F N 3.355 123.225 119.950 -0.133 0.000 2.390 440 F HA 0.342 4.869 4.527 0.000 0.000 0.361 440 F C 0.056 175.788 175.800 -0.113 0.000 1.124 440 F CA -1.277 56.664 58.000 -0.098 0.000 1.149 440 F CB 0.330 39.202 39.000 -0.213 0.000 1.160 440 F HN 0.520 nan 8.300 nan 0.000 0.501 441 Y N 3.462 123.831 120.300 0.116 0.000 2.452 441 Y HA 0.429 4.979 4.550 0.000 0.000 0.348 441 Y C 0.347 176.329 175.900 0.136 0.000 0.985 441 Y CA -0.838 57.314 58.100 0.087 0.000 1.214 441 Y CB 0.568 39.046 38.460 0.030 0.000 1.136 441 Y HN 0.376 nan 8.280 nan 0.000 0.523 442 V N 0.011 120.054 119.914 0.215 0.000 2.850 442 V HA 0.836 4.956 4.120 0.000 0.000 0.315 442 V C -0.782 175.391 176.094 0.131 0.000 1.064 442 V CA -0.565 61.858 62.300 0.205 0.000 0.979 442 V CB 2.168 34.089 31.823 0.164 0.000 1.039 442 V HN 0.623 nan 8.190 nan 0.000 0.452 443 D N 0.163 120.635 120.400 0.120 0.000 2.648 443 D HA 0.697 5.337 4.640 0.000 0.000 0.244 443 D C -0.580 175.766 176.300 0.078 0.000 1.244 443 D CA 0.436 54.480 54.000 0.073 0.000 0.772 443 D CB 2.142 42.965 40.800 0.039 0.000 1.379 443 D HN 1.175 nan 8.370 nan 0.000 0.428 444 G N -0.170 108.671 108.800 0.068 0.000 2.591 444 G HA2 0.790 4.750 3.960 0.000 0.000 0.306 444 G HA3 0.790 4.750 3.960 0.000 0.000 0.306 444 G C -1.507 173.430 174.900 0.062 0.000 1.334 444 G CA -0.410 44.733 45.100 0.071 0.000 0.981 444 G HN 0.560 nan 8.290 nan 0.000 0.491 445 A N 0.199 123.052 122.820 0.056 0.000 2.427 445 A HA 0.946 5.266 4.320 0.000 0.000 0.298 445 A C -0.422 177.188 177.584 0.045 0.000 1.036 445 A CA -0.116 51.952 52.037 0.053 0.000 0.701 445 A CB 1.708 20.738 19.000 0.050 0.000 1.250 445 A HN 2.170 nan 8.150 nan 0.000 0.412 446 A N 2.330 125.175 122.820 0.042 0.000 2.374 446 A HA 0.664 4.984 4.320 0.000 0.000 0.305 446 A C -0.533 177.068 177.584 0.027 0.000 1.053 446 A CA -0.688 51.368 52.037 0.033 0.000 0.726 446 A CB 0.925 19.944 19.000 0.031 0.000 1.229 446 A HN 0.808 nan 8.150 nan 0.000 0.431 447 N N 1.386 120.099 118.700 0.022 0.000 2.452 447 N HA 0.016 4.756 4.740 0.000 0.000 0.266 447 N C 0.966 176.484 175.510 0.014 0.000 1.175 447 N CA 0.019 53.079 53.050 0.017 0.000 0.945 447 N CB 0.917 39.412 38.487 0.013 0.000 1.063 447 N HN 0.703 nan 8.380 nan 0.000 0.472 448 R N 3.117 123.625 120.500 0.012 0.000 2.127 448 R HA -0.124 4.216 4.340 0.000 0.000 0.238 448 R C 0.968 177.272 176.300 0.008 0.000 1.134 448 R CA 1.760 57.865 56.100 0.010 0.000 0.975 448 R CB 0.213 30.518 30.300 0.008 0.000 0.865 448 R HN 0.621 nan 8.270 nan 0.000 0.447 449 E N -1.788 118.416 120.200 0.007 0.000 2.057 449 E HA -0.015 4.335 4.350 0.000 0.000 0.190 449 E C 1.701 178.305 176.600 0.007 0.000 0.969 449 E CA 1.706 58.109 56.400 0.006 0.000 0.812 449 E CB -0.052 29.651 29.700 0.005 0.000 0.777 449 E HN 0.457 nan 8.360 nan 0.000 0.455 450 T N -1.630 112.929 114.554 0.008 0.000 3.100 450 T HA 0.100 4.450 4.350 0.000 0.000 0.253 450 T C 0.414 175.120 174.700 0.010 0.000 1.118 450 T CA 0.107 62.212 62.100 0.008 0.000 1.058 450 T CB -0.155 68.717 68.868 0.008 0.000 0.953 450 T HN -0.070 nan 8.240 nan 0.000 0.515 451 K N 0.325 120.731 120.400 0.011 0.000 3.016 451 K HA -0.113 4.207 4.320 0.000 0.000 0.262 451 K C -0.538 176.071 176.600 0.016 0.000 1.043 451 K CA 0.383 56.678 56.287 0.013 0.000 0.761 451 K CB -2.409 30.098 32.500 0.012 0.000 1.230 451 K HN 0.557 nan 8.250 nan 0.000 0.485 452 L N 0.206 121.438 121.223 0.016 0.000 2.282 452 L HA 0.510 4.850 4.340 0.000 0.000 0.288 452 L C 1.032 177.914 176.870 0.021 0.000 1.033 452 L CA -0.457 54.393 54.840 0.017 0.000 0.807 452 L CB 1.558 43.626 42.059 0.013 0.000 1.209 452 L HN 0.285 nan 8.230 nan 0.000 0.423 453 G N 2.932 111.747 108.800 0.024 0.000 2.471 453 G HA2 0.623 4.583 3.960 0.000 0.000 0.332 453 G HA3 0.623 4.583 3.960 0.000 0.000 0.332 453 G C -1.067 173.850 174.900 0.028 0.000 1.176 453 G CA -0.477 44.641 45.100 0.030 0.000 0.949 453 G HN 0.330 nan 8.290 nan 0.000 0.488 454 K N 0.211 120.630 120.400 0.032 0.000 2.578 454 K HA 0.600 4.921 4.320 0.000 0.000 0.250 454 K C -0.939 175.684 176.600 0.038 0.000 0.955 454 K CA -0.536 55.767 56.287 0.026 0.000 0.825 454 K CB 2.058 34.569 32.500 0.017 0.000 1.151 454 K HN 0.653 nan 8.250 nan 0.000 0.432 455 A N 1.736 124.582 122.820 0.043 0.000 2.331 455 A HA 0.924 5.244 4.320 0.000 0.000 0.320 455 A C -0.007 177.608 177.584 0.051 0.000 1.138 455 A CA -0.303 51.773 52.037 0.066 0.000 0.790 455 A CB 1.495 20.549 19.000 0.089 0.000 1.206 455 A HN 0.745 nan 8.150 nan 0.000 0.470 456 G N 0.006 108.847 108.800 0.069 0.000 2.554 456 G HA2 0.687 4.647 3.960 0.000 0.000 0.306 456 G HA3 0.687 4.647 3.960 0.000 0.000 0.306 456 G C -1.353 173.628 174.900 0.134 0.000 1.320 456 G CA 0.153 45.258 45.100 0.007 0.000 0.800 456 G HN 1.815 nan 8.290 nan 0.000 0.481 457 Y N -2.987 117.362 120.300 0.082 0.000 2.725 457 Y HA 0.821 5.371 4.550 0.000 0.000 0.333 457 Y C -1.172 174.749 175.900 0.034 0.000 1.242 457 Y CA -1.585 56.576 58.100 0.101 0.000 1.059 457 Y CB 1.188 39.778 38.460 0.216 0.000 1.306 457 Y HN 0.663 nan 8.280 nan 0.000 0.454 458 V N 1.196 121.285 119.914 0.292 0.000 2.925 458 V HA 0.772 4.892 4.120 0.000 0.000 0.311 458 V C -0.356 175.811 176.094 0.121 0.000 1.104 458 V CA -0.147 62.239 62.300 0.144 0.000 0.954 458 V CB 2.009 33.853 31.823 0.034 0.000 1.022 458 V HN 1.165 nan 8.190 nan 0.000 0.427 459 T N -0.883 113.652 114.554 -0.031 0.000 2.940 459 T HA 0.323 4.673 4.350 0.000 0.000 0.288 459 T C 0.845 175.530 174.700 -0.026 0.000 1.045 459 T CA -0.316 61.696 62.100 -0.146 0.000 1.018 459 T CB 1.614 70.178 68.868 -0.508 0.000 1.151 459 T HN 0.702 nan 8.240 nan 0.000 0.529 460 N N 0.676 119.387 118.700 0.017 0.000 2.512 460 N HA -0.087 4.653 4.740 0.000 0.000 0.183 460 N C 1.068 176.574 175.510 -0.007 0.000 1.073 460 N CA 0.402 53.473 53.050 0.036 0.000 0.911 460 N CB -0.313 38.223 38.487 0.081 0.000 0.964 460 N HN 0.656 nan 8.380 nan 0.000 0.447 461 R N -0.378 120.099 120.500 -0.039 0.000 2.388 461 R HA 0.215 4.555 4.340 0.000 0.000 0.247 461 R C 0.694 176.972 176.300 -0.037 0.000 0.931 461 R CA 0.389 56.469 56.100 -0.033 0.000 1.082 461 R CB 0.119 30.398 30.300 -0.035 0.000 1.135 461 R HN 0.355 nan 8.270 nan 0.000 0.525 462 G N 1.500 110.275 108.800 -0.042 0.000 2.179 462 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 462 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 462 G C 0.207 175.087 174.900 -0.033 0.000 0.977 462 G CA -0.221 44.858 45.100 -0.035 0.000 0.641 462 G HN 0.286 nan 8.290 nan 0.000 0.533 463 R N 0.827 121.303 120.500 -0.041 0.000 2.537 463 R HA 0.392 4.733 4.340 0.000 0.000 0.280 463 R C 0.173 176.483 176.300 0.017 0.000 1.058 463 R CA 0.547 56.647 56.100 -0.001 0.000 1.057 463 R CB 0.246 30.558 30.300 0.019 0.000 0.973 463 R HN 0.535 nan 8.270 nan 0.000 0.438 464 Q N 2.404 122.183 119.800 -0.035 0.000 2.345 464 Q HA 0.443 4.784 4.340 0.000 0.000 0.275 464 Q C -1.219 174.604 176.000 -0.293 0.000 1.063 464 Q CA -0.888 54.824 55.803 -0.151 0.000 0.819 464 Q CB 3.406 32.084 28.738 -0.101 0.000 1.356 464 Q HN 0.408 nan 8.270 nan 0.000 0.418 465 K N 0.770 120.838 120.400 -0.554 0.000 2.578 465 K HA 0.587 4.907 4.320 0.000 0.000 0.269 465 K C -2.028 174.320 176.600 -0.420 0.000 0.941 465 K CA -0.535 55.452 56.287 -0.500 0.000 0.847 465 K CB 2.235 34.358 32.500 -0.629 0.000 1.397 465 K HN 0.405 nan 8.250 nan 0.000 0.422 466 V N 3.913 123.696 119.914 -0.218 0.000 2.610 466 V HA 0.254 4.374 4.120 0.000 0.000 0.288 466 V C -0.146 175.907 176.094 -0.069 0.000 1.055 466 V CA -0.877 61.348 62.300 -0.125 0.000 0.902 466 V CB 1.265 33.036 31.823 -0.087 0.000 1.030 466 V HN 0.632 nan 8.190 nan 0.000 0.448 467 V N 2.128 122.020 119.914 -0.037 0.000 3.369 467 V HA 0.789 4.909 4.120 0.000 0.000 0.309 467 V C 0.153 176.250 176.094 0.004 0.000 1.069 467 V CA -0.221 62.074 62.300 -0.009 0.000 1.042 467 V CB 1.797 33.628 31.823 0.013 0.000 1.192 467 V HN 0.732 nan 8.190 nan 0.000 0.447 468 T N 2.768 117.329 114.554 0.011 0.000 2.786 468 T HA 0.729 5.079 4.350 0.000 0.000 0.283 468 T C -0.644 174.071 174.700 0.024 0.000 0.992 468 T CA -0.093 62.016 62.100 0.015 0.000 0.954 468 T CB 0.920 69.794 68.868 0.009 0.000 0.934 468 T HN 0.574 nan 8.240 nan 0.000 0.440 469 L N 2.933 124.173 121.223 0.029 0.000 2.313 469 L HA 0.824 5.164 4.340 0.000 0.000 0.268 469 L C 0.500 177.386 176.870 0.027 0.000 1.010 469 L CA -0.587 54.273 54.840 0.034 0.000 0.814 469 L CB 2.076 44.161 42.059 0.044 0.000 1.304 469 L HN 0.756 nan 8.230 nan 0.000 0.441 470 T N -3.024 111.546 114.554 0.027 0.000 2.971 470 T HA 0.458 4.808 4.350 0.000 0.000 0.304 470 T C -0.460 174.253 174.700 0.022 0.000 1.038 470 T CA -0.694 61.419 62.100 0.022 0.000 1.007 470 T CB 1.345 70.224 68.868 0.018 0.000 1.055 470 T HN 0.605 nan 8.240 nan 0.000 0.451 471 D N 1.195 121.606 120.400 0.019 0.000 2.697 471 D HA -0.153 4.488 4.640 0.000 0.000 0.238 471 D C 0.116 176.429 176.300 0.021 0.000 1.152 471 D CA 1.871 55.881 54.000 0.017 0.000 0.666 471 D CB -1.055 39.754 40.800 0.015 0.000 1.037 471 D HN 1.079 nan 8.370 nan 0.000 0.423 472 T N -2.522 112.047 114.554 0.024 0.000 2.908 472 T HA 0.738 5.088 4.350 0.000 0.000 0.290 472 T C 0.690 175.405 174.700 0.024 0.000 1.034 472 T CA -0.302 61.815 62.100 0.028 0.000 1.010 472 T CB 1.859 70.750 68.868 0.039 0.000 1.068 472 T HN 0.165 nan 8.240 nan 0.000 0.481 473 T N -0.032 114.535 114.554 0.021 0.000 2.770 473 T HA 0.315 4.665 4.350 0.000 0.000 0.281 473 T C 1.247 175.959 174.700 0.021 0.000 0.981 473 T CA -0.790 61.317 62.100 0.011 0.000 0.955 473 T CB 0.312 69.175 68.868 -0.008 0.000 1.060 473 T HN 0.599 nan 8.240 nan 0.000 0.531 474 N N 0.203 118.912 118.700 0.015 0.000 2.166 474 N HA -0.138 4.602 4.740 0.000 0.000 0.186 474 N C 2.054 177.591 175.510 0.044 0.000 1.019 474 N CA 1.162 54.231 53.050 0.033 0.000 0.856 474 N CB -0.082 38.424 38.487 0.032 0.000 0.993 474 N HN 0.626 nan 8.380 nan 0.000 0.426 475 Q N 1.000 120.800 119.800 0.000 0.000 2.084 475 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 475 Q C 1.817 177.902 176.000 0.141 0.000 0.978 475 Q CA 1.089 56.897 55.803 0.009 0.000 0.844 475 Q CB -0.020 28.547 28.738 -0.286 0.000 0.898 475 Q HN 0.323 nan 8.270 nan 0.000 0.426 476 K N 0.084 120.539 120.400 0.092 0.000 2.097 476 K HA -0.114 4.206 4.320 0.000 0.000 0.205 476 K C 2.378 179.040 176.600 0.103 0.000 1.050 476 K CA 1.723 58.073 56.287 0.104 0.000 0.938 476 K CB -0.166 32.376 32.500 0.069 0.000 0.718 476 K HN 0.361 nan 8.250 nan 0.000 0.442 477 T N -0.172 114.436 114.554 0.089 0.000 2.821 477 T HA -0.100 4.251 4.350 0.000 0.000 0.267 477 T C 1.660 176.423 174.700 0.105 0.000 1.046 477 T CA 0.878 63.031 62.100 0.089 0.000 1.139 477 T CB -0.114 68.797 68.868 0.072 0.000 0.871 477 T HN 0.122 nan 8.240 nan 0.000 0.454 478 E N 1.129 121.400 120.200 0.118 0.000 2.204 478 E HA 0.060 4.410 4.350 0.000 0.000 0.194 478 E C 2.242 178.915 176.600 0.123 0.000 0.989 478 E CA 0.604 57.080 56.400 0.127 0.000 0.824 478 E CB -0.256 29.536 29.700 0.154 0.000 0.756 478 E HN 0.520 nan 8.360 nan 0.000 0.477 479 L N 0.338 121.639 121.223 0.130 0.000 2.131 479 L HA -0.140 4.201 4.340 0.000 0.000 0.206 479 L C 2.612 179.548 176.870 0.109 0.000 1.087 479 L CA 0.644 55.539 54.840 0.091 0.000 0.767 479 L CB -0.073 42.035 42.059 0.082 0.000 0.917 479 L HN 0.072 nan 8.230 nan 0.000 0.441 480 Q N 0.082 119.959 119.800 0.129 0.000 2.124 480 Q HA -0.159 4.182 4.340 0.000 0.000 0.202 480 Q C 2.196 178.306 176.000 0.182 0.000 0.977 480 Q CA 1.899 57.807 55.803 0.175 0.000 0.850 480 Q CB -0.170 28.653 28.738 0.141 0.000 0.901 480 Q HN 0.454 nan 8.270 nan 0.000 0.429 481 A N 0.134 123.042 122.820 0.148 0.000 1.883 481 A HA -0.190 4.131 4.320 0.000 0.000 0.217 481 A C 2.087 179.755 177.584 0.140 0.000 1.186 481 A CA 1.639 53.772 52.037 0.161 0.000 0.624 481 A CB -0.798 18.289 19.000 0.146 0.000 0.822 481 A HN 0.468 nan 8.150 nan 0.000 0.444 482 I N -2.041 118.590 120.570 0.101 0.000 2.286 482 I HA -0.238 3.932 4.170 0.000 0.000 0.248 482 I C 2.463 178.606 176.117 0.044 0.000 1.115 482 I CA 1.479 62.803 61.300 0.040 0.000 1.392 482 I CB -0.348 37.661 38.000 0.016 0.000 1.065 482 I HN 0.525 nan 8.210 nan 0.000 0.418 483 Y N 1.562 121.835 120.300 -0.045 0.000 2.181 483 Y HA -0.210 4.341 4.550 0.000 0.000 0.288 483 Y C 2.260 178.130 175.900 -0.050 0.000 1.146 483 Y CA 1.369 59.435 58.100 -0.057 0.000 1.164 483 Y CB -0.474 37.969 38.460 -0.028 0.000 0.982 483 Y HN 0.019 nan 8.280 nan 0.000 0.515 484 L N -0.417 120.758 121.223 -0.080 0.000 1.989 484 L HA -0.294 4.046 4.340 0.000 0.000 0.211 484 L C 2.742 179.515 176.870 -0.161 0.000 1.071 484 L CA 1.523 56.312 54.840 -0.084 0.000 0.749 484 L CB -1.075 41.104 42.059 0.199 0.000 0.890 484 L HN 0.336 nan 8.230 nan 0.000 0.431 485 A N -0.193 122.488 122.820 -0.233 0.000 1.940 485 A HA -0.205 4.116 4.320 0.000 0.000 0.219 485 A C 2.216 179.298 177.584 -0.836 0.000 1.176 485 A CA 1.567 53.147 52.037 -0.762 0.000 0.631 485 A CB -0.665 17.975 19.000 -0.601 0.000 0.814 485 A HN 0.400 nan 8.150 nan 0.000 0.446 486 L N -1.148 119.802 121.223 -0.456 0.000 2.027 486 L HA -0.222 4.118 4.340 0.000 0.000 0.206 486 L C 2.936 179.622 176.870 -0.308 0.000 1.074 486 L CA 1.462 56.095 54.840 -0.346 0.000 0.745 486 L CB -0.614 41.344 42.059 -0.168 0.000 0.898 486 L HN 0.480 nan 8.230 nan 0.000 0.433 487 Q N -0.128 119.475 119.800 -0.329 0.000 2.096 487 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 487 Q C 0.938 176.828 176.000 -0.182 0.000 0.982 487 Q CA 1.497 57.134 55.803 -0.277 0.000 0.850 487 Q CB -0.046 28.455 28.738 -0.396 0.000 0.901 487 Q HN 0.475 nan 8.270 nan 0.000 0.422 488 D N -0.008 120.283 120.400 -0.182 0.000 2.342 488 D HA 0.036 4.676 4.640 0.000 0.000 0.221 488 D C 0.090 176.375 176.300 -0.025 0.000 1.101 488 D CA 0.148 54.124 54.000 -0.040 0.000 0.837 488 D CB 0.297 41.176 40.800 0.132 0.000 0.938 488 D HN 0.116 nan 8.370 nan 0.000 0.508 489 S N -1.441 114.146 115.700 -0.188 0.000 2.739 489 S HA 0.765 5.235 4.470 0.000 0.000 0.306 489 S C 0.760 175.318 174.600 -0.070 0.000 1.115 489 S CA -0.839 57.282 58.200 -0.132 0.000 0.985 489 S CB 1.929 64.845 63.200 -0.474 0.000 1.133 489 S HN 0.024 nan 8.310 nan 0.000 0.541 490 G N -0.400 108.391 108.800 -0.015 0.000 2.516 490 G HA2 0.396 4.356 3.960 0.000 0.000 0.276 490 G HA3 0.396 4.356 3.960 0.000 0.000 0.276 490 G C 0.566 175.446 174.900 -0.033 0.000 1.390 490 G CA -0.902 44.192 45.100 -0.011 0.000 1.050 490 G HN 0.711 nan 8.290 nan 0.000 0.519 491 L N -0.544 120.669 121.223 -0.015 0.000 2.465 491 L HA 0.137 4.477 4.340 0.000 0.000 0.224 491 L C 0.682 177.545 176.870 -0.012 0.000 1.145 491 L CA 0.898 55.729 54.840 -0.015 0.000 0.834 491 L CB -0.343 41.715 42.059 -0.001 0.000 0.944 491 L HN 0.433 nan 8.230 nan 0.000 0.451 492 E N -0.221 119.975 120.200 -0.006 0.000 2.234 492 E HA 0.564 4.914 4.350 0.000 0.000 0.266 492 E C -1.277 175.325 176.600 0.002 0.000 0.877 492 E CA -0.347 56.054 56.400 0.003 0.000 0.758 492 E CB 3.391 33.101 29.700 0.016 0.000 1.170 492 E HN -0.182 nan 8.360 nan 0.000 0.415 493 V N 3.046 122.959 119.914 -0.002 0.000 2.924 493 V HA 0.298 4.418 4.120 0.000 0.000 0.300 493 V C -1.747 174.369 176.094 0.037 0.000 1.227 493 V CA -0.752 61.548 62.300 -0.000 0.000 0.954 493 V CB 2.146 33.884 31.823 -0.142 0.000 1.055 493 V HN 0.672 nan 8.190 nan 0.000 0.429 494 N N 6.324 125.076 118.700 0.086 0.000 2.479 494 N HA 0.610 5.351 4.740 0.000 0.000 0.285 494 N C -0.962 174.576 175.510 0.046 0.000 1.075 494 N CA -0.165 52.956 53.050 0.117 0.000 0.967 494 N CB 2.194 40.763 38.487 0.136 0.000 1.137 494 N HN 0.615 nan 8.380 nan 0.000 0.472 495 I N 1.496 122.055 120.570 -0.019 0.000 2.466 495 I HA 0.295 4.465 4.170 0.000 0.000 0.289 495 I C -0.562 175.482 176.117 -0.120 0.000 1.026 495 I CA -0.973 60.288 61.300 -0.066 0.000 1.078 495 I CB 2.196 40.140 38.000 -0.094 0.000 1.249 495 I HN -0.005 nan 8.210 nan 0.000 0.429 496 V N 4.592 124.401 119.914 -0.174 0.000 2.384 496 V HA 0.489 4.609 4.120 0.000 0.000 0.287 496 V C 0.009 176.052 176.094 -0.085 0.000 1.020 496 V CA -0.343 61.841 62.300 -0.194 0.000 0.850 496 V CB 1.756 33.322 31.823 -0.429 0.000 0.987 496 V HN 0.807 nan 8.190 nan 0.000 0.436 497 T N 1.528 116.045 114.554 -0.061 0.000 2.924 497 T HA 0.446 4.796 4.350 0.000 0.000 0.291 497 T C 0.146 174.752 174.700 -0.157 0.000 1.045 497 T CA -0.349 61.734 62.100 -0.029 0.000 1.015 497 T CB 1.730 70.626 68.868 0.047 0.000 1.103 497 T HN 0.889 nan 8.240 nan 0.000 0.496 498 D N 0.566 120.873 120.400 -0.156 0.000 2.395 498 D HA 0.196 4.836 4.640 0.000 0.000 0.213 498 D C 0.354 176.726 176.300 0.118 0.000 1.110 498 D CA -0.248 53.549 54.000 -0.337 0.000 0.835 498 D CB 0.249 40.858 40.800 -0.317 0.000 0.965 498 D HN 0.252 nan 8.370 nan 0.000 0.505 499 S N 0.424 116.276 115.700 0.254 0.000 2.404 499 S HA 0.103 4.573 4.470 0.000 0.000 0.309 499 S C 1.016 175.848 174.600 0.387 0.000 1.076 499 S CA -0.656 57.742 58.200 0.330 0.000 1.095 499 S CB 1.211 64.549 63.200 0.230 0.000 0.972 499 S HN 0.266 nan 8.310 nan 0.000 0.484 500 Q N 4.479 124.480 119.800 0.335 0.000 2.124 500 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 500 Q C 1.397 177.422 176.000 0.043 0.000 0.977 500 Q CA 1.844 57.639 55.803 -0.013 0.000 0.850 500 Q CB -0.324 28.303 28.738 -0.184 0.000 0.901 500 Q HN 0.977 nan 8.270 nan 0.000 0.429 501 Y N 0.370 120.687 120.300 0.029 0.000 2.070 501 Y HA -0.229 4.321 4.550 0.000 0.000 0.280 501 Y C 2.112 178.034 175.900 0.037 0.000 1.148 501 Y CA 1.930 60.049 58.100 0.033 0.000 1.125 501 Y CB -0.879 37.612 38.460 0.051 0.000 0.975 501 Y HN 0.194 nan 8.280 nan 0.000 0.492 502 A N 0.498 123.223 122.820 -0.158 0.000 1.883 502 A HA -0.211 4.109 4.320 0.000 0.000 0.217 502 A C 2.263 179.747 177.584 -0.167 0.000 1.186 502 A CA 1.898 53.787 52.037 -0.247 0.000 0.624 502 A CB -1.403 17.584 19.000 -0.021 0.000 0.822 502 A HN 0.590 nan 8.150 nan 0.000 0.444 503 L N 0.065 121.255 121.223 -0.054 0.000 1.971 503 L HA -0.100 4.240 4.340 0.000 0.000 0.215 503 L C 2.532 179.366 176.870 -0.059 0.000 1.072 503 L CA 2.565 57.381 54.840 -0.040 0.000 0.758 503 L CB -1.226 40.823 42.059 -0.018 0.000 0.889 503 L HN 0.349 nan 8.230 nan 0.000 0.433 504 G N -0.198 108.543 108.800 -0.097 0.000 2.529 504 G HA2 -0.331 3.630 3.960 0.000 0.000 0.219 504 G HA3 -0.331 3.630 3.960 0.000 0.000 0.219 504 G C 1.638 176.586 174.900 0.081 0.000 1.177 504 G CA 1.513 46.587 45.100 -0.043 0.000 0.773 504 G HN 0.510 nan 8.290 nan 0.000 0.573 505 I N 0.367 120.895 120.570 -0.070 0.000 2.163 505 I HA -0.174 3.997 4.170 0.000 0.000 0.243 505 I C 2.688 178.807 176.117 0.004 0.000 1.085 505 I CA 1.136 62.385 61.300 -0.086 0.000 1.347 505 I CB -0.234 37.517 38.000 -0.415 0.000 1.044 505 I HN 0.167 nan 8.210 nan 0.000 0.408 506 I N -0.176 120.385 120.570 -0.015 0.000 2.500 506 I HA -0.208 3.962 4.170 0.000 0.000 0.252 506 I C 2.423 178.643 176.117 0.171 0.000 1.142 506 I CA 0.898 62.229 61.300 0.052 0.000 1.451 506 I CB -0.298 37.695 38.000 -0.013 0.000 1.093 506 I HN 0.245 nan 8.210 nan 0.000 0.430 507 Q N 0.587 120.511 119.800 0.207 0.000 2.437 507 Q HA -0.053 4.287 4.340 0.000 0.000 0.210 507 Q C 1.928 178.187 176.000 0.431 0.000 0.972 507 Q CA 1.053 57.053 55.803 0.328 0.000 0.903 507 Q CB 0.016 28.961 28.738 0.345 0.000 0.967 507 Q HN 0.540 nan 8.270 nan 0.000 0.486 508 A N 0.313 123.373 122.820 0.400 0.000 2.302 508 A HA -0.016 4.304 4.320 0.000 0.000 0.219 508 A C 0.226 177.918 177.584 0.181 0.000 1.243 508 A CA -0.107 52.096 52.037 0.278 0.000 0.856 508 A CB 0.002 19.202 19.000 0.334 0.000 0.893 508 A HN 0.386 nan 8.150 nan 0.000 0.491 509 Q N -0.798 119.102 119.800 0.166 0.000 2.435 509 Q HA -0.141 4.199 4.340 0.000 0.000 0.312 509 Q C -2.193 173.739 176.000 -0.113 0.000 1.333 509 Q CA 0.408 56.190 55.803 -0.035 0.000 0.883 509 Q CB -1.707 26.878 28.738 -0.255 0.000 1.170 509 Q HN 0.568 nan 8.270 nan 0.000 0.443 510 P HA -0.058 nan 4.420 nan 0.000 0.269 510 P C -0.054 177.291 177.300 0.075 0.000 1.209 510 P CA 0.573 63.696 63.100 0.037 0.000 0.776 510 P CB 0.614 32.372 31.700 0.097 0.000 0.876 511 D N -0.130 120.273 120.400 0.005 0.000 2.479 511 D HA 0.123 4.763 4.640 0.000 0.000 0.218 511 D C 0.181 176.454 176.300 -0.046 0.000 1.177 511 D CA -0.045 53.958 54.000 0.004 0.000 0.830 511 D CB 0.375 41.163 40.800 -0.021 0.000 1.014 511 D HN 0.389 nan 8.370 nan 0.000 0.503 512 Q N -0.344 119.454 119.800 -0.002 0.000 2.403 512 Q HA 0.492 4.833 4.340 0.000 0.000 0.267 512 Q C -2.048 173.984 176.000 0.053 0.000 0.991 512 Q CA -0.513 55.289 55.803 -0.002 0.000 0.906 512 Q CB 1.940 30.678 28.738 -0.001 0.000 1.422 512 Q HN 0.030 nan 8.270 nan 0.000 0.400 513 S N 1.633 117.365 115.700 0.054 0.000 2.547 513 S HA 0.260 4.730 4.470 0.000 0.000 0.270 513 S C -0.287 174.358 174.600 0.074 0.000 1.150 513 S CA -0.388 57.890 58.200 0.129 0.000 0.850 513 S CB 1.829 65.154 63.200 0.209 0.000 1.118 513 S HN 0.762 nan 8.310 nan 0.000 0.461 514 E N 0.994 121.236 120.200 0.070 0.000 2.208 514 E HA 0.007 4.357 4.350 0.000 0.000 0.193 514 E C 0.423 177.055 176.600 0.055 0.000 0.988 514 E CA 0.496 56.916 56.400 0.033 0.000 0.828 514 E CB 0.150 29.849 29.700 -0.002 0.000 0.763 514 E HN 0.426 nan 8.360 nan 0.000 0.478 515 S N 0.343 116.111 115.700 0.113 0.000 2.545 515 S HA 0.018 4.489 4.470 0.000 0.000 0.275 515 S C 0.864 175.477 174.600 0.021 0.000 1.299 515 S CA -0.521 57.733 58.200 0.089 0.000 1.048 515 S CB 1.425 64.717 63.200 0.153 0.000 0.938 515 S HN 0.080 nan 8.310 nan 0.000 0.496 516 E N 4.355 124.550 120.200 -0.009 0.000 2.047 516 E HA -0.067 4.283 4.350 0.000 0.000 0.191 516 E C 1.766 178.299 176.600 -0.112 0.000 0.987 516 E CA 1.434 57.803 56.400 -0.052 0.000 0.799 516 E CB -0.469 29.206 29.700 -0.042 0.000 0.752 516 E HN 0.789 nan 8.360 nan 0.000 0.449 517 L N -0.118 121.039 121.223 -0.110 0.000 2.013 517 L HA -0.225 4.115 4.340 0.000 0.000 0.212 517 L C 2.299 179.030 176.870 -0.232 0.000 1.073 517 L CA 1.602 56.325 54.840 -0.195 0.000 0.753 517 L CB -0.334 41.667 42.059 -0.096 0.000 0.890 517 L HN 0.151 nan 8.230 nan 0.000 0.432 518 V N 0.063 119.894 119.914 -0.138 0.000 2.407 518 V HA -0.286 3.834 4.120 0.000 0.000 0.248 518 V C 2.168 178.179 176.094 -0.138 0.000 1.055 518 V CA 1.848 64.059 62.300 -0.149 0.000 1.049 518 V CB -0.795 30.942 31.823 -0.144 0.000 0.662 518 V HN 0.533 nan 8.190 nan 0.000 0.455 519 N N 0.028 118.657 118.700 -0.118 0.000 2.244 519 N HA -0.163 4.577 4.740 0.000 0.000 0.183 519 N C 1.941 177.358 175.510 -0.156 0.000 1.016 519 N CA 1.207 54.190 53.050 -0.112 0.000 0.866 519 N CB -0.170 38.265 38.487 -0.087 0.000 0.980 519 N HN 0.609 nan 8.380 nan 0.000 0.430 520 Q N 0.583 120.235 119.800 -0.247 0.000 2.119 520 Q HA 0.054 4.394 4.340 0.000 0.000 0.201 520 Q C 2.131 177.967 176.000 -0.274 0.000 0.972 520 Q CA 0.790 56.392 55.803 -0.334 0.000 0.847 520 Q CB 0.010 28.319 28.738 -0.715 0.000 0.903 520 Q HN 0.375 nan 8.270 nan 0.000 0.433 521 I N 0.347 120.741 120.570 -0.294 0.000 2.286 521 I HA -0.284 3.886 4.170 0.000 0.000 0.248 521 I C 2.068 178.096 176.117 -0.148 0.000 1.115 521 I CA 1.102 62.317 61.300 -0.142 0.000 1.392 521 I CB -0.228 37.688 38.000 -0.140 0.000 1.065 521 I HN 0.219 nan 8.210 nan 0.000 0.418 522 I N 0.601 121.085 120.570 -0.144 0.000 2.179 522 I HA -0.279 3.891 4.170 0.000 0.000 0.242 522 I C 2.506 178.549 176.117 -0.124 0.000 1.088 522 I CA 1.464 62.688 61.300 -0.126 0.000 1.357 522 I CB -0.390 37.585 38.000 -0.041 0.000 1.051 522 I HN 0.223 nan 8.210 nan 0.000 0.409 523 E N 0.332 120.474 120.200 -0.097 0.000 2.070 523 E HA -0.287 4.063 4.350 0.000 0.000 0.197 523 E C 2.268 178.835 176.600 -0.056 0.000 1.004 523 E CA 1.279 57.637 56.400 -0.069 0.000 0.805 523 E CB -0.112 29.561 29.700 -0.046 0.000 0.744 523 E HN 0.461 nan 8.360 nan 0.000 0.451 524 Q N 0.372 120.147 119.800 -0.043 0.000 2.050 524 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 524 Q C 2.492 178.418 176.000 -0.122 0.000 0.980 524 Q CA 1.107 56.881 55.803 -0.049 0.000 0.840 524 Q CB -0.451 28.286 28.738 -0.002 0.000 0.898 524 Q HN 0.362 nan 8.270 nan 0.000 0.424 525 L N 0.145 121.228 121.223 -0.234 0.000 2.079 525 L HA -0.197 4.143 4.340 0.000 0.000 0.210 525 L C 2.425 179.137 176.870 -0.263 0.000 1.081 525 L CA 0.885 55.482 54.840 -0.406 0.000 0.752 525 L CB -0.452 41.047 42.059 -0.933 0.000 0.896 525 L HN 0.178 nan 8.230 nan 0.000 0.433 526 I N -0.371 120.123 120.570 -0.126 0.000 2.226 526 I HA -0.294 3.876 4.170 0.000 0.000 0.245 526 I C 2.429 178.586 176.117 0.067 0.000 1.100 526 I CA 1.425 62.780 61.300 0.092 0.000 1.374 526 I CB -0.248 37.827 38.000 0.126 0.000 1.057 526 I HN 0.206 nan 8.210 nan 0.000 0.413 527 K N 0.489 120.895 120.400 0.011 0.000 2.288 527 K HA -0.037 4.283 4.320 0.000 0.000 0.201 527 K C 0.600 177.202 176.600 0.002 0.000 1.048 527 K CA 0.480 56.774 56.287 0.012 0.000 0.956 527 K CB 0.066 32.563 32.500 -0.005 0.000 0.746 527 K HN 0.142 nan 8.250 nan 0.000 0.461 528 K N 1.278 121.665 120.400 -0.022 0.000 2.319 528 K HA -0.012 4.308 4.320 0.000 0.000 0.265 528 K C 0.845 177.453 176.600 0.012 0.000 1.000 528 K CA 0.508 56.781 56.287 -0.023 0.000 0.943 528 K CB 0.722 33.189 32.500 -0.056 0.000 0.950 528 K HN 0.141 nan 8.250 nan 0.000 0.485 529 E N 1.131 121.338 120.200 0.013 0.000 2.140 529 E HA -0.009 4.341 4.350 0.000 0.000 0.191 529 E C -0.283 176.340 176.600 0.037 0.000 0.973 529 E CA 0.885 57.302 56.400 0.029 0.000 0.829 529 E CB 0.421 30.134 29.700 0.022 0.000 0.781 529 E HN 0.308 nan 8.360 nan 0.000 0.466 530 K N 0.731 121.148 120.400 0.028 0.000 2.535 530 K HA 0.431 4.751 4.320 0.000 0.000 0.251 530 K C -1.539 175.083 176.600 0.037 0.000 0.942 530 K CA -0.425 55.889 56.287 0.044 0.000 0.798 530 K CB 3.115 35.640 32.500 0.041 0.000 1.267 530 K HN -0.196 nan 8.250 nan 0.000 0.434 531 V N 2.985 122.934 119.914 0.059 0.000 2.577 531 V HA 0.316 4.436 4.120 0.000 0.000 0.303 531 V C -1.450 174.721 176.094 0.129 0.000 1.042 531 V CA -0.961 61.368 62.300 0.048 0.000 0.872 531 V CB 1.494 33.304 31.823 -0.020 0.000 0.998 531 V HN 0.710 nan 8.190 nan 0.000 0.423 532 Y N 5.682 125.978 120.300 -0.007 0.000 2.335 532 Y HA 0.786 5.336 4.550 0.000 0.000 0.338 532 Y C -0.985 174.912 175.900 -0.005 0.000 0.977 532 Y CA -1.057 57.047 58.100 0.006 0.000 1.114 532 Y CB 1.730 40.192 38.460 0.004 0.000 1.182 532 Y HN 0.614 nan 8.280 nan 0.000 0.463 533 L N 5.938 126.844 121.223 -0.528 0.000 2.329 533 L HA 0.952 5.292 4.340 0.000 0.000 0.279 533 L C -1.204 175.293 176.870 -0.622 0.000 1.014 533 L CA -0.533 54.060 54.840 -0.411 0.000 0.814 533 L CB 1.280 43.225 42.059 -0.190 0.000 1.257 533 L HN 0.765 nan 8.230 nan 0.000 0.424 534 A N 3.675 126.289 122.820 -0.344 0.000 2.515 534 A HA 0.744 5.064 4.320 0.000 0.000 0.296 534 A C -2.251 175.342 177.584 0.016 0.000 1.094 534 A CA -0.547 51.377 52.037 -0.189 0.000 0.718 534 A CB 0.988 19.923 19.000 -0.108 0.000 1.307 534 A HN 0.801 nan 8.150 nan 0.000 0.408 535 W N 1.243 122.488 121.300 -0.092 0.000 2.736 535 W HA 0.621 5.281 4.660 0.000 0.000 0.335 535 W C -0.995 175.514 176.519 -0.015 0.000 1.059 535 W CA -0.412 56.902 57.345 -0.052 0.000 1.226 535 W CB 2.007 31.432 29.460 -0.059 0.000 1.416 535 W HN 0.974 nan 8.180 nan 0.000 0.505 536 V N 2.999 122.339 119.914 -0.956 0.000 3.007 536 V HA 0.729 4.849 4.120 0.000 0.000 0.311 536 V C -2.613 172.386 176.094 -1.825 0.000 1.120 536 V CA -2.966 58.725 62.300 -1.015 0.000 0.980 536 V CB 1.721 33.295 31.823 -0.415 0.000 1.033 536 V HN 0.507 nan 8.190 nan 0.000 0.429 537 P HA 0.284 nan 4.420 nan 0.000 0.271 537 P C 0.024 177.088 177.300 -0.394 0.000 1.220 537 P CA 0.486 63.179 63.100 -0.679 0.000 0.768 537 P CB 0.897 32.514 31.700 -0.139 0.000 0.848 538 A N 3.908 126.563 122.820 -0.276 0.000 2.406 538 A HA 0.089 4.409 4.320 0.000 0.000 0.243 538 A C 0.800 178.268 177.584 -0.192 0.000 1.082 538 A CA -0.038 51.804 52.037 -0.325 0.000 0.786 538 A CB -0.835 17.947 19.000 -0.364 0.000 1.029 538 A HN 0.795 nan 8.150 nan 0.000 0.495 539 H N -0.776 118.270 119.070 -0.041 0.000 2.781 539 H HA -0.139 4.417 4.556 0.000 0.000 0.301 539 H C 0.218 175.531 175.328 -0.025 0.000 1.124 539 H CA 1.478 57.511 56.048 -0.024 0.000 1.154 539 H CB -1.161 28.597 29.762 -0.007 0.000 1.355 539 H HN 0.639 nan 8.280 nan 0.000 0.385 540 K N 0.280 120.692 120.400 0.020 0.000 2.437 540 K HA 0.283 4.603 4.320 0.000 0.000 0.205 540 K C 1.303 177.899 176.600 -0.006 0.000 1.026 540 K CA 0.642 56.935 56.287 0.010 0.000 1.153 540 K CB 0.390 32.882 32.500 -0.013 0.000 0.863 540 K HN 0.519 nan 8.250 nan 0.000 0.502 541 G N 1.368 110.163 108.800 -0.008 0.000 2.273 541 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 541 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 541 G C -0.027 174.849 174.900 -0.040 0.000 1.047 541 G CA 0.069 45.157 45.100 -0.019 0.000 0.869 541 G HN 0.318 nan 8.290 nan 0.000 0.502 542 I N 1.217 121.753 120.570 -0.057 0.000 2.441 542 I HA 0.389 4.559 4.170 0.000 0.000 0.287 542 I C 1.592 177.651 176.117 -0.098 0.000 1.049 542 I CA 0.092 61.355 61.300 -0.061 0.000 1.381 542 I CB 0.984 38.948 38.000 -0.059 0.000 1.409 542 I HN 0.219 nan 8.210 nan 0.000 0.523 543 G N 3.950 112.684 108.800 -0.110 0.000 2.287 543 G HA2 0.294 4.255 3.960 0.000 0.000 0.235 543 G HA3 0.294 4.255 3.960 0.000 0.000 0.235 543 G C 0.999 175.642 174.900 -0.429 0.000 1.258 543 G CA 0.345 45.324 45.100 -0.200 0.000 0.884 543 G HN 1.139 nan 8.290 nan 0.000 0.518 544 G N 2.132 110.597 108.800 -0.558 0.000 3.329 544 G HA2 -0.424 3.536 3.960 0.000 0.000 0.220 544 G HA3 -0.424 3.536 3.960 0.000 0.000 0.220 544 G C 1.613 176.261 174.900 -0.420 0.000 1.358 544 G CA 0.978 45.491 45.100 -0.980 0.000 0.856 544 G HN 0.876 nan 8.290 nan 0.000 0.551 545 N N 1.450 120.033 118.700 -0.196 0.000 2.149 545 N HA -0.123 4.617 4.740 0.000 0.000 0.188 545 N C 2.024 177.486 175.510 -0.080 0.000 1.019 545 N CA 2.052 55.082 53.050 -0.034 0.000 0.857 545 N CB -0.143 38.320 38.487 -0.040 0.000 0.997 545 N HN 0.749 nan 8.380 nan 0.000 0.426 546 E N 0.301 120.439 120.200 -0.104 0.000 2.047 546 E HA -0.208 4.143 4.350 0.000 0.000 0.191 546 E C 1.921 178.480 176.600 -0.067 0.000 0.987 546 E CA 1.083 57.439 56.400 -0.073 0.000 0.799 546 E CB 0.045 29.704 29.700 -0.068 0.000 0.752 546 E HN 0.265 nan 8.360 nan 0.000 0.449 547 Q N -0.087 119.652 119.800 -0.101 0.000 2.135 547 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 547 Q C 2.095 178.063 176.000 -0.054 0.000 0.981 547 Q CA 1.544 57.295 55.803 -0.086 0.000 0.856 547 Q CB -0.042 28.621 28.738 -0.124 0.000 0.902 547 Q HN 0.216 nan 8.270 nan 0.000 0.425 548 V N 0.124 120.016 119.914 -0.038 0.000 2.488 548 V HA -0.168 3.952 4.120 0.000 0.000 0.246 548 V C 1.720 177.814 176.094 -0.000 0.000 1.046 548 V CA 1.661 63.962 62.300 0.001 0.000 1.053 548 V CB -0.514 31.345 31.823 0.061 0.000 0.679 548 V HN 0.341 nan 8.190 nan 0.000 0.458 549 D N 0.283 120.678 120.400 -0.008 0.000 2.182 549 D HA -0.181 4.459 4.640 0.000 0.000 0.201 549 D C 2.149 178.458 176.300 0.014 0.000 0.986 549 D CA 1.349 55.351 54.000 0.003 0.000 0.847 549 D CB -0.019 40.778 40.800 -0.006 0.000 0.942 549 D HN 0.345 nan 8.370 nan 0.000 0.467 550 K N -0.397 120.003 120.400 -0.000 0.000 1.969 550 K HA -0.141 4.179 4.320 0.000 0.000 0.216 550 K C 2.287 178.883 176.600 -0.006 0.000 1.048 550 K CA 1.728 58.013 56.287 -0.003 0.000 0.948 550 K CB -0.457 32.033 32.500 -0.016 0.000 0.726 550 K HN 0.268 nan 8.250 nan 0.000 0.442 551 L N -0.250 120.963 121.223 -0.017 0.000 2.265 551 L HA -0.094 4.246 4.340 0.000 0.000 0.215 551 L C 2.159 179.020 176.870 -0.015 0.000 1.117 551 L CA 0.634 55.460 54.840 -0.023 0.000 0.782 551 L CB -0.615 41.419 42.059 -0.042 0.000 0.914 551 L HN -0.089 nan 8.230 nan 0.000 0.441 552 V N -1.038 118.874 119.914 -0.003 0.000 2.488 552 V HA -0.050 4.070 4.120 0.000 0.000 0.246 552 V C 1.301 177.405 176.094 0.017 0.000 1.046 552 V CA 0.968 63.273 62.300 0.009 0.000 1.053 552 V CB -0.207 31.630 31.823 0.022 0.000 0.679 552 V HN 0.334 nan 8.190 nan 0.000 0.458 553 S N 0.427 116.141 115.700 0.022 0.000 2.423 553 S HA 0.536 5.006 4.470 0.000 0.000 0.302 553 S C 0.697 175.306 174.600 0.014 0.000 1.143 553 S CA 0.366 58.582 58.200 0.027 0.000 1.080 553 S CB 0.994 64.218 63.200 0.039 0.000 1.081 553 S HN 0.519 nan 8.310 nan 0.000 0.522 554 A N 3.713 126.539 122.820 0.011 0.000 2.008 554 A HA 0.684 5.004 4.320 0.000 0.000 0.201 554 A C 1.098 178.685 177.584 0.005 0.000 1.794 554 A CA 0.360 52.400 52.037 0.005 0.000 0.952 554 A CB -0.543 18.457 19.000 0.001 0.000 1.147 554 A HN 0.708 nan 8.150 nan 0.000 0.589 555 G N 0.000 108.804 108.800 0.007 0.000 5.446 555 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 555 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 555 G CA 0.000 45.104 45.100 0.007 0.000 0.502 555 G HN 0.000 nan 8.290 nan 0.000 0.925