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 1rt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FRKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLX 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 VYLAWVPAH 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 0.000 177.327 177.300 0.045 0.000 1.155 1 P CA 0.000 63.118 63.100 0.031 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 I N -1.021 119.582 120.570 0.054 0.000 6.079 2 I HA 0.477 4.661 4.170 0.023 0.000 0.229 2 I C 0.253 176.419 176.117 0.082 0.000 0.875 2 I CA -0.279 61.064 61.300 0.072 0.000 1.748 2 I CB 0.003 38.048 38.000 0.075 0.000 1.402 2 I HN 0.086 nan 8.210 nan 0.000 0.461 3 S N 0.360 116.114 115.700 0.091 0.000 2.543 3 S HA 0.315 4.799 4.470 0.023 0.000 0.274 3 S C -2.516 172.164 174.600 0.134 0.000 1.149 3 S CA -0.476 57.799 58.200 0.125 0.000 0.866 3 S CB 2.276 65.564 63.200 0.148 0.000 1.111 3 S HN 0.321 nan 8.310 nan 0.000 0.457 4 P HA 0.448 nan 4.420 nan 0.000 0.211 4 P C -1.005 176.464 177.300 0.282 0.000 1.856 4 P CA -0.033 63.164 63.100 0.162 0.000 0.962 4 P CB -0.472 31.279 31.700 0.086 0.000 1.785 5 I N 0.157 120.867 120.570 0.234 0.000 2.377 5 I HA 0.258 4.442 4.170 0.023 0.000 0.293 5 I C 0.728 176.913 176.117 0.114 0.000 0.987 5 I CA -1.104 60.311 61.300 0.192 0.000 1.185 5 I CB 1.740 39.804 38.000 0.106 0.000 1.341 5 I HN -0.090 nan 8.210 nan 0.000 0.455 6 E N 4.486 124.742 120.200 0.093 0.000 2.384 6 E HA 0.094 4.458 4.350 0.023 0.000 0.266 6 E C -0.214 176.415 176.600 0.050 0.000 1.012 6 E CA -0.152 56.290 56.400 0.069 0.000 0.901 6 E CB 0.671 30.408 29.700 0.062 0.000 0.967 6 E HN 0.619 nan 8.360 nan 0.000 0.435 7 T N 0.351 114.937 114.554 0.053 0.000 2.828 7 T HA 0.377 4.741 4.350 0.023 0.000 0.290 7 T C 0.093 174.823 174.700 0.050 0.000 1.019 7 T CA -0.944 61.186 62.100 0.050 0.000 1.031 7 T CB 0.944 69.845 68.868 0.056 0.000 1.001 7 T HN 0.190 nan 8.240 nan 0.000 0.531 8 V N 3.709 123.657 119.914 0.056 0.000 2.427 8 V HA 0.403 4.537 4.120 0.023 0.000 0.286 8 V C -1.937 174.209 176.094 0.087 0.000 1.034 8 V CA -2.129 60.211 62.300 0.067 0.000 0.893 8 V CB 1.445 33.309 31.823 0.070 0.000 0.982 8 V HN 0.867 nan 8.190 nan 0.000 0.452 9 P HA 0.153 nan 4.420 nan 0.000 0.269 9 P C -0.719 176.641 177.300 0.100 0.000 1.263 9 P CA 0.216 63.369 63.100 0.088 0.000 0.813 9 P CB 0.870 32.611 31.700 0.068 0.000 0.868 10 V N 5.555 125.532 119.914 0.106 0.000 2.547 10 V HA 0.419 4.553 4.120 0.023 0.000 0.299 10 V C 0.548 176.710 176.094 0.115 0.000 1.040 10 V CA -0.382 61.949 62.300 0.052 0.000 0.913 10 V CB 1.983 33.729 31.823 -0.129 0.000 0.992 10 V HN 0.475 nan 8.190 nan 0.000 0.449 11 K N 3.509 123.947 120.400 0.064 0.000 2.433 11 K HA 0.693 5.027 4.320 0.023 0.000 0.252 11 K C -1.406 175.271 176.600 0.127 0.000 1.015 11 K CA -0.951 55.427 56.287 0.151 0.000 0.860 11 K CB 2.418 34.958 32.500 0.068 0.000 1.359 11 K HN 0.346 nan 8.250 nan 0.000 0.452 12 L N 1.523 122.806 121.223 0.100 0.000 2.399 12 L HA 0.337 4.691 4.340 0.023 0.000 0.265 12 L C 0.463 177.324 176.870 -0.015 0.000 1.089 12 L CA -0.617 54.235 54.840 0.021 0.000 0.802 12 L CB 0.787 42.769 42.059 -0.129 0.000 1.180 12 L HN 0.435 nan 8.230 nan 0.000 0.454 13 K N 1.607 121.994 120.400 -0.023 0.000 2.402 13 K HA 0.029 4.363 4.320 0.023 0.000 0.265 13 K C -2.192 174.398 176.600 -0.017 0.000 0.978 13 K CA -1.114 55.155 56.287 -0.030 0.000 0.913 13 K CB -0.001 32.487 32.500 -0.020 0.000 0.954 13 K HN 0.277 nan 8.250 nan 0.000 0.511 14 P HA -0.168 nan 4.420 nan 0.000 0.241 14 P C 0.037 177.341 177.300 0.006 0.000 1.093 14 P CA 1.322 64.419 63.100 -0.004 0.000 0.843 14 P CB -0.281 31.417 31.700 -0.004 0.000 0.760 15 G N 2.674 111.481 108.800 0.012 0.000 2.380 15 G HA2 -0.340 3.634 3.960 0.023 0.000 0.298 15 G HA3 -0.340 3.634 3.960 0.023 0.000 0.298 15 G C 0.410 175.326 174.900 0.027 0.000 0.989 15 G CA 0.389 45.503 45.100 0.023 0.000 0.836 15 G HN 0.395 nan 8.290 nan 0.000 0.511 16 M N -1.053 118.556 119.600 0.015 0.000 1.801 16 M HA 0.526 5.020 4.480 0.023 0.000 0.198 16 M C 0.515 176.832 176.300 0.029 0.000 1.248 16 M CA -0.119 55.193 55.300 0.019 0.000 0.893 16 M CB 0.256 32.859 32.600 0.005 0.000 1.199 16 M HN 0.134 nan 8.290 nan 0.000 0.482 17 D N -1.190 119.237 120.400 0.044 0.000 2.581 17 D HA 0.477 5.131 4.640 0.023 0.000 0.232 17 D C -0.815 175.524 176.300 0.065 0.000 1.143 17 D CA -0.221 53.851 54.000 0.119 0.000 0.881 17 D CB 1.597 42.517 40.800 0.200 0.000 1.500 17 D HN 0.625 nan 8.370 nan 0.000 0.458 18 G N 1.128 109.995 108.800 0.112 0.000 2.594 18 G HA2 0.388 4.362 3.960 0.023 0.000 0.243 18 G HA3 0.388 4.362 3.960 0.023 0.000 0.243 18 G C -2.173 172.911 174.900 0.306 0.000 1.229 18 G CA -0.837 44.249 45.100 -0.024 0.000 0.843 18 G HN 0.412 nan 8.290 nan 0.000 0.578 19 P HA 0.162 nan 4.420 nan 0.000 0.268 19 P C -0.697 176.790 177.300 0.311 0.000 1.208 19 P CA 0.092 63.342 63.100 0.250 0.000 0.777 19 P CB 0.877 32.711 31.700 0.223 0.000 0.875 20 K N 0.574 121.098 120.400 0.207 0.000 3.320 20 K HA 0.245 4.579 4.320 0.023 0.000 0.194 20 K C -0.352 176.317 176.600 0.114 0.000 1.085 20 K CA -0.417 55.958 56.287 0.145 0.000 0.901 20 K CB 1.078 33.633 32.500 0.090 0.000 0.765 20 K HN 0.195 nan 8.250 nan 0.000 0.480 21 V N 1.793 121.786 119.914 0.132 0.000 2.649 21 V HA 0.227 4.361 4.120 0.023 0.000 0.292 21 V C -0.086 176.072 176.094 0.107 0.000 1.055 21 V CA -0.374 61.999 62.300 0.122 0.000 1.023 21 V CB 0.745 32.654 31.823 0.144 0.000 0.992 21 V HN 0.454 nan 8.190 nan 0.000 0.480 22 K N 4.641 125.101 120.400 0.099 0.000 2.295 22 K HA 0.298 4.632 4.320 0.023 0.000 0.270 22 K C -0.157 176.504 176.600 0.102 0.000 1.011 22 K CA -0.395 55.941 56.287 0.081 0.000 0.953 22 K CB 0.766 33.301 32.500 0.057 0.000 0.956 22 K HN 0.682 nan 8.250 nan 0.000 0.477 23 Q N 4.135 123.977 119.800 0.071 0.000 2.286 23 Q HA -0.024 4.330 4.340 0.023 0.000 0.265 23 Q C -1.055 175.025 176.000 0.134 0.000 1.080 23 Q CA -0.173 55.670 55.803 0.067 0.000 0.906 23 Q CB 0.242 28.998 28.738 0.031 0.000 1.227 23 Q HN 0.674 nan 8.270 nan 0.000 0.409 24 W N 7.476 128.737 121.300 -0.066 0.000 2.377 24 W HA 0.033 4.707 4.660 0.023 0.000 0.341 24 W C -2.268 174.248 176.519 -0.004 0.000 1.240 24 W CA -0.950 56.405 57.345 0.018 0.000 1.311 24 W CB 0.473 30.001 29.460 0.114 0.000 1.175 24 W HN 0.558 nan 8.180 nan 0.000 0.571 25 P HA 0.328 nan 4.420 nan 0.000 0.284 25 P C -0.959 176.458 177.300 0.195 0.000 1.253 25 P CA 0.022 63.175 63.100 0.088 0.000 0.800 25 P CB 1.673 33.359 31.700 -0.023 0.000 0.961 26 L N 1.013 122.309 121.223 0.121 0.000 2.327 26 L HA 0.512 4.866 4.340 0.023 0.000 0.258 26 L C 1.068 177.967 176.870 0.049 0.000 1.024 26 L CA -0.916 53.985 54.840 0.102 0.000 0.825 26 L CB 2.219 44.306 42.059 0.046 0.000 1.386 26 L HN 0.374 nan 8.230 nan 0.000 0.417 27 T N -3.560 111.018 114.554 0.040 0.000 2.816 27 T HA 0.140 4.504 4.350 0.023 0.000 0.282 27 T C 0.957 175.663 174.700 0.011 0.000 0.993 27 T CA -0.253 61.868 62.100 0.035 0.000 0.994 27 T CB 1.032 69.936 68.868 0.061 0.000 1.025 27 T HN 0.825 nan 8.240 nan 0.000 0.529 28 E N 0.024 120.236 120.200 0.021 0.000 2.160 28 E HA -0.242 4.122 4.350 0.023 0.000 0.195 28 E C 1.820 178.427 176.600 0.013 0.000 0.991 28 E CA 1.369 57.778 56.400 0.015 0.000 0.810 28 E CB -0.185 29.530 29.700 0.025 0.000 0.742 28 E HN 0.865 nan 8.360 nan 0.000 0.466 29 E N 1.706 121.930 120.200 0.040 0.000 2.001 29 E HA -0.201 4.163 4.350 0.023 0.000 0.193 29 E C 2.006 178.566 176.600 -0.067 0.000 0.994 29 E CA 1.174 57.623 56.400 0.081 0.000 0.815 29 E CB 0.039 29.863 29.700 0.206 0.000 0.770 29 E HN 0.145 nan 8.360 nan 0.000 0.453 30 K N 0.160 120.446 120.400 -0.191 0.000 2.127 30 K HA -0.187 4.147 4.320 0.023 0.000 0.208 30 K C 2.189 178.555 176.600 -0.390 0.000 1.047 30 K CA 1.662 57.599 56.287 -0.583 0.000 0.927 30 K CB -0.243 31.996 32.500 -0.435 0.000 0.716 30 K HN 0.290 nan 8.250 nan 0.000 0.450 31 I N 0.659 121.119 120.570 -0.182 0.000 2.202 31 I HA -0.239 3.945 4.170 0.023 0.000 0.242 31 I C 2.189 178.253 176.117 -0.089 0.000 1.091 31 I CA 0.981 62.215 61.300 -0.109 0.000 1.368 31 I CB -0.082 37.890 38.000 -0.047 0.000 1.058 31 I HN -0.030 nan 8.210 nan 0.000 0.410 32 K N 1.125 121.486 120.400 -0.065 0.000 2.209 32 K HA -0.084 4.250 4.320 0.023 0.000 0.204 32 K C 1.998 178.581 176.600 -0.027 0.000 1.048 32 K CA 1.404 57.677 56.287 -0.023 0.000 0.940 32 K CB -0.470 32.038 32.500 0.015 0.000 0.729 32 K HN 0.345 nan 8.250 nan 0.000 0.451 33 A N 0.138 122.900 122.820 -0.097 0.000 1.872 33 A HA -0.067 4.267 4.320 0.023 0.000 0.214 33 A C 2.160 179.698 177.584 -0.076 0.000 1.187 33 A CA 1.134 53.128 52.037 -0.072 0.000 0.614 33 A CB -0.610 18.247 19.000 -0.239 0.000 0.826 33 A HN 0.230 nan 8.150 nan 0.000 0.442 34 L N -0.360 120.782 121.223 -0.136 0.000 2.079 34 L HA -0.178 4.176 4.340 0.023 0.000 0.210 34 L C 2.536 179.399 176.870 -0.011 0.000 1.081 34 L CA 1.052 55.843 54.840 -0.080 0.000 0.752 34 L CB -0.450 41.554 42.059 -0.092 0.000 0.896 34 L HN 0.252 nan 8.230 nan 0.000 0.433 35 V N -0.310 119.605 119.914 0.002 0.000 2.343 35 V HA -0.303 3.831 4.120 0.023 0.000 0.247 35 V C 2.458 178.571 176.094 0.033 0.000 1.051 35 V CA 1.967 64.293 62.300 0.043 0.000 1.036 35 V CB -0.364 31.477 31.823 0.030 0.000 0.654 35 V HN 0.440 nan 8.190 nan 0.000 0.451 36 E N 0.571 120.779 120.200 0.013 0.000 2.012 36 E HA -0.212 4.152 4.350 0.023 0.000 0.197 36 E C 1.998 178.593 176.600 -0.007 0.000 1.007 36 E CA 1.911 58.318 56.400 0.012 0.000 0.816 36 E CB -0.415 29.299 29.700 0.022 0.000 0.762 36 E HN 0.550 nan 8.360 nan 0.000 0.451 37 I N 0.095 120.653 120.570 -0.020 0.000 2.248 37 I HA -0.377 3.807 4.170 0.023 0.000 0.248 37 I C 2.164 178.226 176.117 -0.093 0.000 1.107 37 I CA 1.047 62.316 61.300 -0.052 0.000 1.373 37 I CB -0.290 37.677 38.000 -0.055 0.000 1.055 37 I HN 0.314 nan 8.210 nan 0.000 0.418 38 C N -0.082 119.163 119.300 -0.092 0.000 2.514 38 C HA -0.027 4.447 4.460 0.023 0.000 0.271 38 C C 2.796 177.678 174.990 -0.179 0.000 1.399 38 C CA 0.797 59.680 59.018 -0.224 0.000 1.765 38 C CB -1.048 26.561 27.740 -0.219 0.000 1.893 38 C HN 0.502 nan 8.230 nan 0.000 0.531 39 T N 0.661 115.194 114.554 -0.035 0.000 2.978 39 T HA -0.101 4.263 4.350 0.023 0.000 0.262 39 T C 1.708 176.391 174.700 -0.029 0.000 1.063 39 T CA 1.401 63.508 62.100 0.012 0.000 1.140 39 T CB -0.077 68.812 68.868 0.036 0.000 0.886 39 T HN 0.603 nan 8.240 nan 0.000 0.470 40 E N 2.066 122.236 120.200 -0.051 0.000 2.006 40 E HA -0.041 4.323 4.350 0.023 0.000 0.192 40 E C 2.110 178.662 176.600 -0.079 0.000 0.993 40 E CA 1.394 57.761 56.400 -0.055 0.000 0.808 40 E CB -0.460 29.206 29.700 -0.057 0.000 0.764 40 E HN 0.382 nan 8.360 nan 0.000 0.449 41 M N 0.434 119.958 119.600 -0.126 0.000 2.202 41 M HA -0.170 4.324 4.480 0.023 0.000 0.262 41 M C 2.388 178.606 176.300 -0.136 0.000 1.063 41 M CA 1.903 57.114 55.300 -0.148 0.000 1.097 41 M CB -0.415 32.057 32.600 -0.214 0.000 1.382 41 M HN 0.292 nan 8.290 nan 0.000 0.413 42 E N 0.512 120.618 120.200 -0.157 0.000 2.209 42 E HA -0.215 4.149 4.350 0.023 0.000 0.196 42 E C 1.678 178.263 176.600 -0.025 0.000 0.993 42 E CA 1.050 57.399 56.400 -0.086 0.000 0.819 42 E CB 0.271 29.971 29.700 -0.001 0.000 0.745 42 E HN 0.249 nan 8.360 nan 0.000 0.477 43 K N 0.301 120.684 120.400 -0.027 0.000 2.308 43 K HA 0.048 4.382 4.320 0.023 0.000 0.197 43 K C 1.753 178.347 176.600 -0.010 0.000 1.049 43 K CA 0.415 56.696 56.287 -0.010 0.000 0.991 43 K CB 0.144 32.641 32.500 -0.006 0.000 0.836 43 K HN 0.199 nan 8.250 nan 0.000 0.500 44 E N -0.129 120.057 120.200 -0.022 0.000 2.265 44 E HA -0.112 4.252 4.350 0.023 0.000 0.196 44 E C 0.760 177.366 176.600 0.010 0.000 0.996 44 E CA 0.929 57.322 56.400 -0.011 0.000 0.832 44 E CB 0.077 29.761 29.700 -0.027 0.000 0.756 44 E HN 0.484 nan 8.360 nan 0.000 0.491 45 G N 0.870 109.674 108.800 0.006 0.000 2.195 45 G HA2 -0.297 3.677 3.960 0.023 0.000 0.224 45 G HA3 -0.297 3.677 3.960 0.023 0.000 0.224 45 G C 0.888 175.812 174.900 0.038 0.000 0.990 45 G CA 0.405 45.519 45.100 0.023 0.000 0.639 45 G HN 0.196 nan 8.290 nan 0.000 0.514 46 K N 0.005 120.429 120.400 0.040 0.000 2.147 46 K HA 0.228 4.562 4.320 0.023 0.000 0.205 46 K C 1.487 178.089 176.600 0.003 0.000 1.049 46 K CA 1.551 57.893 56.287 0.093 0.000 0.936 46 K CB -0.006 32.589 32.500 0.159 0.000 0.722 46 K HN 0.842 nan 8.250 nan 0.000 0.446 47 I N -4.722 115.788 120.570 -0.099 0.000 3.264 47 I HA 0.469 4.653 4.170 0.023 0.000 0.315 47 I C -1.107 174.985 176.117 -0.043 0.000 1.154 47 I CA -1.032 60.179 61.300 -0.149 0.000 0.962 47 I CB 2.645 40.433 38.000 -0.354 0.000 1.265 47 I HN -0.371 nan 8.210 nan 0.000 0.463 48 S N 1.041 116.773 115.700 0.054 0.000 2.566 48 S HA 0.363 4.847 4.470 0.023 0.000 0.273 48 S C -0.951 173.797 174.600 0.247 0.000 1.157 48 S CA -0.734 57.550 58.200 0.141 0.000 0.938 48 S CB 1.803 65.039 63.200 0.061 0.000 1.087 48 S HN 0.608 nan 8.310 nan 0.000 0.474 49 K N 3.052 123.581 120.400 0.214 0.000 2.447 49 K HA 0.259 4.593 4.320 0.023 0.000 0.281 49 K C 0.241 176.757 176.600 -0.139 0.000 1.031 49 K CA 0.172 56.357 56.287 -0.170 0.000 1.019 49 K CB 0.002 32.376 32.500 -0.210 0.000 0.918 49 K HN 0.595 nan 8.250 nan 0.000 0.476 50 I N -0.497 119.949 120.570 -0.207 0.000 3.941 50 I HA 0.776 4.960 4.170 0.023 0.000 0.253 50 I C 0.478 176.504 176.117 -0.152 0.000 1.212 50 I CA -1.045 60.173 61.300 -0.137 0.000 1.245 50 I CB 1.561 39.495 38.000 -0.109 0.000 1.413 50 I HN 0.573 nan 8.210 nan 0.000 0.491 51 G N -0.755 107.976 108.800 -0.116 0.000 2.947 51 G HA2 0.494 4.467 3.960 0.023 0.000 0.293 51 G HA3 0.494 4.467 3.960 0.023 0.000 0.293 51 G C -2.570 172.275 174.900 -0.092 0.000 1.243 51 G CA -0.649 44.387 45.100 -0.107 0.000 0.802 51 G HN 0.394 nan 8.290 nan 0.000 0.560 52 P HA 0.010 nan 4.420 nan 0.000 0.223 52 P C 0.369 177.626 177.300 -0.072 0.000 1.144 52 P CA 0.902 63.959 63.100 -0.072 0.000 0.783 52 P CB 0.365 32.028 31.700 -0.062 0.000 0.771 53 E N 1.148 121.308 120.200 -0.068 0.000 1.979 53 E HA 0.185 4.549 4.350 0.023 0.000 0.285 53 E C -0.672 175.887 176.600 -0.068 0.000 1.188 53 E CA -0.331 56.030 56.400 -0.064 0.000 1.214 53 E CB -1.603 28.066 29.700 -0.051 0.000 1.210 53 E HN -0.102 nan 8.360 nan 0.000 0.477 54 N N 3.644 122.290 118.700 -0.091 0.000 4.849 54 N HA 0.019 4.773 4.740 0.023 0.000 0.165 54 N C -2.611 172.798 175.510 -0.170 0.000 1.128 54 N CA -0.623 52.368 53.050 -0.097 0.000 1.014 54 N CB 1.020 39.488 38.487 -0.031 0.000 1.597 54 N HN 0.121 nan 8.380 nan 0.000 0.955 55 P HA 0.092 nan 4.420 nan 0.000 0.240 55 P C 0.038 177.128 177.300 -0.350 0.000 1.190 55 P CA 0.440 63.316 63.100 -0.374 0.000 0.781 55 P CB 0.208 31.619 31.700 -0.481 0.000 0.931 56 Y N 1.000 121.303 120.300 0.004 0.000 2.357 56 Y HA 0.383 4.947 4.550 0.023 0.000 0.340 56 Y C 1.277 177.210 175.900 0.055 0.000 1.260 56 Y CA 0.011 58.138 58.100 0.046 0.000 1.425 56 Y CB 0.223 38.707 38.460 0.041 0.000 1.326 56 Y HN -0.038 nan 8.280 nan 0.000 0.580 57 N N -0.801 118.064 118.700 0.274 0.000 3.340 57 N HA 0.199 4.953 4.740 0.023 0.000 0.234 57 N C -2.016 173.612 175.510 0.197 0.000 1.196 57 N CA -0.317 52.852 53.050 0.198 0.000 0.958 57 N CB 1.648 40.206 38.487 0.118 0.000 1.608 57 N HN 0.641 nan 8.380 nan 0.000 0.515 58 T N 2.145 116.806 114.554 0.178 0.000 2.900 58 T HA 0.540 4.904 4.350 0.023 0.000 0.295 58 T C -2.830 171.860 174.700 -0.016 0.000 1.044 58 T CA -0.950 61.202 62.100 0.087 0.000 0.995 58 T CB 2.366 71.253 68.868 0.032 0.000 1.072 58 T HN 0.314 nan 8.240 nan 0.000 0.473 59 P HA 0.276 nan 4.420 nan 0.000 0.282 59 P C -0.584 176.284 177.300 -0.721 0.000 1.274 59 P CA -0.305 62.578 63.100 -0.363 0.000 0.770 59 P CB 1.006 32.544 31.700 -0.270 0.000 0.867 60 V N 5.890 125.401 119.914 -0.672 0.000 2.481 60 V HA 0.487 4.621 4.120 0.023 0.000 0.286 60 V C -0.822 174.760 176.094 -0.852 0.000 1.042 60 V CA -0.301 61.621 62.300 -0.629 0.000 0.928 60 V CB 0.023 31.652 31.823 -0.324 0.000 0.986 60 V HN 0.291 nan 8.190 nan 0.000 0.462 61 F N 3.941 123.749 119.950 -0.238 0.000 2.593 61 F HA 0.826 5.367 4.527 0.023 0.000 0.320 61 F C 0.337 176.005 175.800 -0.219 0.000 1.060 61 F CA -0.625 57.224 58.000 -0.253 0.000 0.940 61 F CB 2.072 40.881 39.000 -0.319 0.000 1.268 61 F HN 0.583 nan 8.300 nan 0.000 0.475 62 A N 2.534 125.335 122.820 -0.031 0.000 2.285 62 A HA 0.806 5.140 4.320 0.023 0.000 0.310 62 A C -1.052 176.545 177.584 0.022 0.000 1.266 62 A CA -0.459 51.463 52.037 -0.192 0.000 0.832 62 A CB 0.094 18.715 19.000 -0.631 0.000 1.163 62 A HN 0.688 nan 8.150 nan 0.000 0.499 63 I N 0.450 121.150 120.570 0.215 0.000 2.785 63 I HA 0.761 4.945 4.170 0.023 0.000 0.302 63 I C -0.410 175.986 176.117 0.465 0.000 1.069 63 I CA -0.951 60.563 61.300 0.357 0.000 1.045 63 I CB 2.150 40.233 38.000 0.138 0.000 1.236 63 I HN 0.404 nan 8.210 nan 0.000 0.429 64 K N 4.505 125.077 120.400 0.286 0.000 2.274 64 K HA 0.545 4.879 4.320 0.023 0.000 0.262 64 K C -1.114 175.491 176.600 0.008 0.000 0.961 64 K CA -0.500 55.817 56.287 0.051 0.000 0.833 64 K CB 2.163 34.442 32.500 -0.368 0.000 1.102 64 K HN 0.933 nan 8.250 nan 0.000 0.436 65 K N 2.007 122.416 120.400 0.015 0.000 2.868 65 K HA 0.161 4.495 4.320 0.023 0.000 0.304 65 K C 0.578 177.164 176.600 -0.023 0.000 1.007 65 K CA -0.144 56.144 56.287 0.002 0.000 1.123 65 K CB 0.486 32.994 32.500 0.014 0.000 1.408 65 K HN 0.507 nan 8.250 nan 0.000 0.522 66 K N 0.060 120.452 120.400 -0.014 0.000 2.262 66 K HA 0.001 4.335 4.320 0.023 0.000 0.200 66 K C 1.448 178.040 176.600 -0.013 0.000 1.058 66 K CA 1.118 57.393 56.287 -0.020 0.000 0.974 66 K CB -0.208 32.285 32.500 -0.012 0.000 0.910 66 K HN 0.633 nan 8.250 nan 0.000 0.484 67 D N 0.676 121.077 120.400 0.002 0.000 2.191 67 D HA -0.232 4.422 4.640 0.023 0.000 0.190 67 D C 0.985 177.288 176.300 0.004 0.000 1.007 67 D CA 2.111 56.119 54.000 0.013 0.000 0.865 67 D CB -0.251 40.568 40.800 0.033 0.000 0.929 67 D HN 0.049 nan 8.370 nan 0.000 0.447 68 S N -2.755 112.942 115.700 -0.004 0.000 2.787 68 S HA 0.166 4.650 4.470 0.023 0.000 0.255 68 S C 0.425 175.002 174.600 -0.038 0.000 1.051 68 S CA 0.129 58.322 58.200 -0.012 0.000 1.124 68 S CB 0.840 64.041 63.200 0.002 0.000 1.104 68 S HN 0.298 nan 8.310 nan 0.000 0.623 69 T N 1.695 116.216 114.554 -0.055 0.000 7.879 69 T HA -0.257 4.107 4.350 0.023 0.000 0.329 69 T C 0.225 174.837 174.700 -0.146 0.000 1.790 69 T CA 1.644 63.678 62.100 -0.109 0.000 2.688 69 T CB -1.187 67.611 68.868 -0.118 0.000 2.624 69 T HN 0.565 nan 8.240 nan 0.000 1.233 70 K N -0.019 120.341 120.400 -0.066 0.000 2.326 70 K HA 0.229 4.563 4.320 0.023 0.000 0.275 70 K C -0.128 176.516 176.600 0.072 0.000 1.018 70 K CA -0.563 55.717 56.287 -0.013 0.000 0.962 70 K CB 0.478 32.995 32.500 0.027 0.000 0.953 70 K HN 0.382 nan 8.250 nan 0.000 0.475 71 W N 5.140 126.437 121.300 -0.006 0.000 2.381 71 W HA 0.043 4.717 4.660 0.023 0.000 0.321 71 W C 0.725 177.235 176.519 -0.015 0.000 1.407 71 W CA -0.746 56.596 57.345 -0.006 0.000 1.274 71 W CB 0.592 30.052 29.460 0.001 0.000 1.310 71 W HN 0.576 nan 8.180 nan 0.000 0.551 72 R N 2.808 123.505 120.500 0.328 0.000 3.139 72 R HA 0.729 5.083 4.340 0.023 0.000 0.218 72 R C -0.814 175.524 176.300 0.062 0.000 1.637 72 R CA -1.179 55.000 56.100 0.132 0.000 0.971 72 R CB 0.766 31.121 30.300 0.091 0.000 2.211 72 R HN 0.336 nan 8.270 nan 0.000 0.535 73 K N -0.286 120.118 120.400 0.007 0.000 2.575 73 K HA 0.575 4.909 4.320 0.023 0.000 0.279 73 K C -1.940 174.638 176.600 -0.037 0.000 0.969 73 K CA -0.893 55.368 56.287 -0.044 0.000 0.868 73 K CB 1.827 34.270 32.500 -0.096 0.000 1.457 73 K HN 0.356 nan 8.250 nan 0.000 0.426 74 L N 1.713 122.906 121.223 -0.050 0.000 2.470 74 L HA 0.510 4.864 4.340 0.023 0.000 0.268 74 L C -1.846 174.961 176.870 -0.106 0.000 0.964 74 L CA -0.519 54.301 54.840 -0.033 0.000 0.839 74 L CB 2.466 44.537 42.059 0.020 0.000 1.276 74 L HN 0.605 nan 8.230 nan 0.000 0.403 75 V N 3.259 123.045 119.914 -0.213 0.000 2.394 75 V HA 0.357 4.491 4.120 0.023 0.000 0.282 75 V C -0.446 175.396 176.094 -0.420 0.000 1.031 75 V CA -0.552 61.457 62.300 -0.485 0.000 0.881 75 V CB 1.481 32.807 31.823 -0.828 0.000 0.982 75 V HN 0.657 nan 8.190 nan 0.000 0.451 76 D N 3.634 123.868 120.400 -0.276 0.000 2.483 76 D HA 0.258 4.912 4.640 0.023 0.000 0.220 76 D C 0.441 176.691 176.300 -0.083 0.000 1.173 76 D CA -0.193 53.770 54.000 -0.061 0.000 0.964 76 D CB 0.272 41.199 40.800 0.212 0.000 1.046 76 D HN 0.408 nan 8.370 nan 0.000 0.517 77 F N 1.475 121.480 119.950 0.092 0.000 2.802 77 F HA 0.141 4.682 4.527 0.023 0.000 0.300 77 F C 2.168 178.048 175.800 0.132 0.000 1.168 77 F CA -0.010 58.064 58.000 0.124 0.000 1.433 77 F CB -0.079 39.013 39.000 0.153 0.000 1.115 77 F HN 0.210 nan 8.300 nan 0.000 0.582 78 R N 0.333 120.979 120.500 0.243 0.000 2.165 78 R HA -0.232 4.122 4.340 0.023 0.000 0.254 78 R C 2.012 178.418 176.300 0.177 0.000 1.153 78 R CA 1.854 58.057 56.100 0.173 0.000 0.971 78 R CB -0.316 30.054 30.300 0.118 0.000 0.878 78 R HN 0.237 nan 8.270 nan 0.000 0.449 79 E N 0.596 120.911 120.200 0.193 0.000 2.015 79 E HA -0.171 4.193 4.350 0.023 0.000 0.191 79 E C 2.000 178.721 176.600 0.200 0.000 0.991 79 E CA 0.792 57.298 56.400 0.177 0.000 0.802 79 E CB -0.595 29.210 29.700 0.173 0.000 0.759 79 E HN 0.147 nan 8.360 nan 0.000 0.447 80 L N 2.114 123.501 121.223 0.274 0.000 2.043 80 L HA -0.215 4.139 4.340 0.023 0.000 0.212 80 L C 1.610 178.662 176.870 0.304 0.000 1.075 80 L CA 1.747 56.762 54.840 0.292 0.000 0.752 80 L CB -0.699 41.601 42.059 0.402 0.000 0.891 80 L HN 0.018 nan 8.230 nan 0.000 0.432 81 N N 0.789 119.667 118.700 0.296 0.000 2.058 81 N HA -0.225 4.529 4.740 0.023 0.000 0.191 81 N C 1.578 177.169 175.510 0.134 0.000 1.037 81 N CA 1.911 55.083 53.050 0.203 0.000 0.848 81 N CB -0.448 38.126 38.487 0.145 0.000 1.021 81 N HN 0.611 nan 8.380 nan 0.000 0.422 82 K N 0.523 120.995 120.400 0.119 0.000 2.574 82 K HA 0.042 4.376 4.320 0.023 0.000 0.193 82 K C 1.147 177.791 176.600 0.073 0.000 1.035 82 K CA 1.025 57.360 56.287 0.081 0.000 0.982 82 K CB 0.119 32.664 32.500 0.075 0.000 0.795 82 K HN 0.099 nan 8.250 nan 0.000 0.491 83 R N -0.155 120.402 120.500 0.095 0.000 2.487 83 R HA 0.135 4.489 4.340 0.023 0.000 0.272 83 R C -0.270 176.076 176.300 0.076 0.000 0.928 83 R CA -0.102 56.036 56.100 0.064 0.000 1.077 83 R CB 0.965 31.293 30.300 0.045 0.000 1.265 83 R HN 0.039 nan 8.270 nan 0.000 0.537 84 T N 2.517 117.162 114.554 0.152 0.000 2.910 84 T HA 0.064 4.428 4.350 0.023 0.000 0.293 84 T C 0.196 174.890 174.700 -0.010 0.000 1.015 84 T CA -0.461 61.756 62.100 0.195 0.000 1.094 84 T CB 1.306 70.406 68.868 0.387 0.000 0.968 84 T HN 0.206 nan 8.240 nan 0.000 0.521 85 Q N 1.832 121.547 119.800 -0.142 0.000 2.624 85 Q HA 0.067 4.421 4.340 0.023 0.000 0.256 85 Q C -0.937 174.728 176.000 -0.559 0.000 1.119 85 Q CA 0.000 55.599 55.803 -0.340 0.000 0.995 85 Q CB 0.137 28.617 28.738 -0.430 0.000 1.318 85 Q HN 0.502 nan 8.270 nan 0.000 0.534 86 D N 0.148 120.269 120.400 -0.465 0.000 2.210 86 D HA 0.377 5.031 4.640 0.023 0.000 0.249 86 D C -1.183 174.786 176.300 -0.551 0.000 1.062 86 D CA -0.150 53.633 54.000 -0.362 0.000 0.891 86 D CB 0.608 41.325 40.800 -0.137 0.000 1.186 86 D HN 0.292 nan 8.370 nan 0.000 0.432 87 F N 0.670 120.594 119.950 -0.044 0.000 2.557 87 F HA 0.366 4.906 4.527 0.023 0.000 0.336 87 F C 0.013 175.873 175.800 0.100 0.000 1.058 87 F CA -1.113 56.881 58.000 -0.009 0.000 0.988 87 F CB 0.841 39.776 39.000 -0.108 0.000 1.275 87 F HN 0.268 nan 8.300 nan 0.000 0.488 88 W N 2.940 124.302 121.300 0.103 0.000 2.253 88 W HA 0.196 4.870 4.660 0.023 0.000 0.322 88 W C -0.209 176.326 176.519 0.028 0.000 1.342 88 W CA -0.962 56.403 57.345 0.034 0.000 1.218 88 W CB 0.708 30.177 29.460 0.014 0.000 1.205 88 W HN 0.683 nan 8.180 nan 0.000 0.551 89 E N 2.641 122.367 120.200 -0.790 0.000 3.379 89 E HA -0.040 4.324 4.350 0.023 0.000 0.257 89 E C 0.175 176.514 176.600 -0.434 0.000 0.882 89 E CA 0.050 56.054 56.400 -0.659 0.000 0.962 89 E CB -0.151 29.007 29.700 -0.903 0.000 0.900 89 E HN 0.310 nan 8.360 nan 0.000 0.560 90 V N 1.626 121.391 119.914 -0.248 0.000 3.376 90 V HA -0.032 4.102 4.120 0.023 0.000 0.303 90 V C 0.628 176.627 176.094 -0.160 0.000 1.100 90 V CA -0.559 61.631 62.300 -0.183 0.000 1.126 90 V CB 1.176 32.895 31.823 -0.173 0.000 1.085 90 V HN 0.920 nan 8.190 nan 0.000 0.480 91 Q N 1.087 120.828 119.800 -0.098 0.000 2.275 91 Q HA 0.039 4.393 4.340 0.023 0.000 0.293 91 Q C -0.154 175.843 176.000 -0.004 0.000 1.129 91 Q CA 0.100 55.887 55.803 -0.027 0.000 0.971 91 Q CB 0.243 29.014 28.738 0.055 0.000 1.098 91 Q HN 0.803 nan 8.270 nan 0.000 0.386 92 L N 3.669 124.871 121.223 -0.035 0.000 3.016 92 L HA 0.339 4.693 4.340 0.023 0.000 0.267 92 L C 0.356 177.221 176.870 -0.008 0.000 1.182 92 L CA 0.510 55.333 54.840 -0.028 0.000 0.997 92 L CB 0.906 42.915 42.059 -0.083 0.000 1.354 92 L HN 0.661 nan 8.230 nan 0.000 0.569 93 G N 2.073 110.881 108.800 0.013 0.000 3.039 93 G HA2 0.446 4.420 3.960 0.023 0.000 0.329 93 G HA3 0.446 4.420 3.960 0.023 0.000 0.329 93 G C -0.037 174.901 174.900 0.063 0.000 1.361 93 G CA -0.169 44.941 45.100 0.017 0.000 1.088 93 G HN 0.013 nan 8.290 nan 0.000 0.501 94 I N 0.482 121.106 120.570 0.090 0.000 2.677 94 I HA 0.638 4.822 4.170 0.023 0.000 0.305 94 I C -2.309 173.893 176.117 0.142 0.000 0.988 94 I CA -3.008 58.410 61.300 0.197 0.000 1.260 94 I CB 0.430 38.592 38.000 0.269 0.000 1.410 94 I HN 0.049 nan 8.210 nan 0.000 0.523 95 P HA 0.138 nan 4.420 nan 0.000 0.269 95 P C -1.174 176.148 177.300 0.036 0.000 1.211 95 P CA 0.498 63.498 63.100 -0.167 0.000 0.781 95 P CB 0.171 31.462 31.700 -0.682 0.000 0.877 96 H N 1.063 120.010 119.070 -0.205 0.000 2.529 96 H HA 0.295 4.865 4.556 0.023 0.000 0.348 96 H C -1.833 173.307 175.328 -0.312 0.000 1.079 96 H CA -2.022 53.896 56.048 -0.217 0.000 1.198 96 H CB 1.529 31.115 29.762 -0.293 0.000 1.521 96 H HN 0.225 nan 8.280 nan 0.000 0.514 97 P HA -0.284 nan 4.420 nan 0.000 0.217 97 P C 1.001 178.237 177.300 -0.106 0.000 1.158 97 P CA 2.490 65.329 63.100 -0.434 0.000 0.887 97 P CB 0.033 31.124 31.700 -1.016 0.000 0.792 98 A N -0.895 121.914 122.820 -0.019 0.000 2.131 98 A HA -0.063 4.271 4.320 0.023 0.000 0.220 98 A C 2.186 179.946 177.584 0.293 0.000 1.158 98 A CA 1.887 54.076 52.037 0.253 0.000 0.665 98 A CB -1.480 17.690 19.000 0.284 0.000 0.795 98 A HN 0.349 nan 8.150 nan 0.000 0.460 99 G N -1.307 107.461 108.800 -0.052 0.000 3.126 99 G HA2 0.408 4.382 3.960 0.023 0.000 0.224 99 G HA3 0.408 4.382 3.960 0.023 0.000 0.224 99 G C 0.377 175.302 174.900 0.042 0.000 1.142 99 G CA -0.380 44.600 45.100 -0.200 0.000 0.759 99 G HN 0.357 nan 8.290 nan 0.000 0.550 100 L N 1.108 122.370 121.223 0.064 0.000 2.371 100 L HA 0.328 4.682 4.340 0.023 0.000 0.272 100 L C 0.106 176.991 176.870 0.025 0.000 1.124 100 L CA -0.295 54.506 54.840 -0.065 0.000 0.816 100 L CB 1.122 43.016 42.059 -0.275 0.000 1.129 100 L HN -0.018 nan 8.230 nan 0.000 0.448 101 K N 3.189 123.565 120.400 -0.040 0.000 2.172 101 K HA 0.261 4.595 4.320 0.023 0.000 0.276 101 K C -0.406 176.098 176.600 -0.160 0.000 1.013 101 K CA -0.833 55.455 56.287 0.001 0.000 0.913 101 K CB 1.413 33.921 32.500 0.014 0.000 1.055 101 K HN 0.472 nan 8.250 nan 0.000 0.461 102 K N 2.284 122.635 120.400 -0.081 0.000 2.319 102 K HA 0.141 4.475 4.320 0.023 0.000 0.265 102 K C -0.306 176.265 176.600 -0.047 0.000 1.000 102 K CA -0.173 56.051 56.287 -0.105 0.000 0.943 102 K CB 0.511 33.119 32.500 0.181 0.000 0.950 102 K HN 0.223 nan 8.250 nan 0.000 0.485 103 K N 2.275 122.653 120.400 -0.035 0.000 2.435 103 K HA 0.171 4.505 4.320 0.023 0.000 0.251 103 K C 0.084 176.696 176.600 0.020 0.000 0.954 103 K CA -0.995 55.294 56.287 0.003 0.000 0.820 103 K CB 1.736 34.240 32.500 0.008 0.000 1.292 103 K HN 0.449 nan 8.250 nan 0.000 0.436 104 K N 0.413 120.824 120.400 0.018 0.000 2.147 104 K HA 0.032 4.366 4.320 0.023 0.000 0.205 104 K C -0.084 176.488 176.600 -0.047 0.000 1.049 104 K CA 1.136 57.425 56.287 0.003 0.000 0.936 104 K CB 0.240 32.748 32.500 0.014 0.000 0.722 104 K HN 0.548 nan 8.250 nan 0.000 0.446 105 S N -1.656 113.985 115.700 -0.098 0.000 2.547 105 S HA 0.509 4.993 4.470 0.023 0.000 0.270 105 S C -1.649 172.875 174.600 -0.127 0.000 1.150 105 S CA -1.042 57.023 58.200 -0.226 0.000 0.850 105 S CB 2.414 65.212 63.200 -0.670 0.000 1.118 105 S HN -0.203 nan 8.310 nan 0.000 0.461 106 V N 1.615 121.531 119.914 0.003 0.000 2.760 106 V HA 0.751 4.885 4.120 0.023 0.000 0.309 106 V C -0.914 175.324 176.094 0.240 0.000 1.077 106 V CA -0.450 61.965 62.300 0.191 0.000 0.910 106 V CB 2.429 34.438 31.823 0.311 0.000 1.008 106 V HN 0.977 nan 8.190 nan 0.000 0.424 107 T N 3.092 117.809 114.554 0.270 0.000 2.937 107 T HA 0.381 4.745 4.350 0.023 0.000 0.297 107 T C -0.857 173.904 174.700 0.102 0.000 0.991 107 T CA -0.345 61.899 62.100 0.240 0.000 0.990 107 T CB 1.661 70.712 68.868 0.305 0.000 0.991 107 T HN 0.567 nan 8.240 nan 0.000 0.440 108 V N 5.620 125.561 119.914 0.045 0.000 2.406 108 V HA 0.589 4.723 4.120 0.023 0.000 0.272 108 V C -0.778 175.237 176.094 -0.130 0.000 1.043 108 V CA -0.576 61.593 62.300 -0.217 0.000 0.915 108 V CB 0.550 32.071 31.823 -0.503 0.000 0.988 108 V HN 0.655 nan 8.190 nan 0.000 0.466 109 L N 5.687 126.806 121.223 -0.173 0.000 2.325 109 L HA 0.592 4.946 4.340 0.023 0.000 0.279 109 L C -0.222 176.577 176.870 -0.118 0.000 1.054 109 L CA 0.057 54.833 54.840 -0.107 0.000 0.804 109 L CB 1.483 43.480 42.059 -0.105 0.000 1.200 109 L HN 0.748 nan 8.230 nan 0.000 0.436 110 D N 1.104 121.467 120.400 -0.062 0.000 2.373 110 D HA 0.330 4.984 4.640 0.023 0.000 0.227 110 D C 0.016 176.299 176.300 -0.028 0.000 1.091 110 D CA -0.164 53.809 54.000 -0.045 0.000 0.840 110 D CB 0.998 41.782 40.800 -0.026 0.000 1.060 110 D HN 0.245 nan 8.370 nan 0.000 0.502 111 V N 2.659 122.570 119.914 -0.005 0.000 2.966 111 V HA 0.476 4.610 4.120 0.023 0.000 0.378 111 V C 1.597 177.686 176.094 -0.009 0.000 1.279 111 V CA -0.182 62.128 62.300 0.017 0.000 1.439 111 V CB 0.057 31.949 31.823 0.116 0.000 1.451 111 V HN 0.478 nan 8.190 nan 0.000 0.570 112 G N 2.979 111.770 108.800 -0.015 0.000 2.996 112 G HA2 -0.295 3.679 3.960 0.023 0.000 0.201 112 G HA3 -0.295 3.679 3.960 0.023 0.000 0.201 112 G C 0.432 175.334 174.900 0.004 0.000 1.415 112 G CA 1.183 46.277 45.100 -0.011 0.000 0.789 112 G HN 0.818 nan 8.290 nan 0.000 0.722 113 D N 1.163 121.563 120.400 0.000 0.000 2.848 113 D HA 0.456 5.110 4.640 0.023 0.000 0.232 113 D C 1.116 177.456 176.300 0.067 0.000 1.107 113 D CA 0.540 54.588 54.000 0.080 0.000 1.020 113 D CB 0.257 41.051 40.800 -0.009 0.000 1.148 113 D HN 0.336 nan 8.370 nan 0.000 0.453 114 A N -0.264 122.489 122.820 -0.111 0.000 2.132 114 A HA -0.029 4.305 4.320 0.023 0.000 0.213 114 A C 1.215 178.527 177.584 -0.453 0.000 1.154 114 A CA 0.206 52.046 52.037 -0.329 0.000 0.753 114 A CB -0.465 18.195 19.000 -0.567 0.000 0.826 114 A HN 0.346 nan 8.150 nan 0.000 0.469 115 Y N -0.877 119.127 120.300 -0.493 0.000 2.145 115 Y HA -0.144 4.420 4.550 0.023 0.000 0.286 115 Y C 1.681 177.436 175.900 -0.242 0.000 1.145 115 Y CA 1.754 59.609 58.100 -0.408 0.000 1.148 115 Y CB -0.668 37.587 38.460 -0.342 0.000 0.981 115 Y HN 0.364 nan 8.280 nan 0.000 0.507 116 F N -0.955 119.041 119.950 0.077 0.000 2.771 116 F HA -0.052 4.489 4.527 0.023 0.000 0.299 116 F C 2.024 177.844 175.800 0.034 0.000 1.177 116 F CA 0.651 58.701 58.000 0.084 0.000 1.450 116 F CB -0.413 38.640 39.000 0.088 0.000 1.114 116 F HN -0.089 nan 8.300 nan 0.000 0.587 117 S N -1.118 114.654 115.700 0.119 0.000 2.470 117 S HA 0.097 4.581 4.470 0.023 0.000 0.222 117 S C 0.757 175.389 174.600 0.053 0.000 1.024 117 S CA 0.022 58.264 58.200 0.070 0.000 0.931 117 S CB 0.153 63.364 63.200 0.019 0.000 0.791 117 S HN -0.063 nan 8.310 nan 0.000 0.513 118 V N 4.403 124.326 119.914 0.014 0.000 2.432 118 V HA 0.292 4.426 4.120 0.023 0.000 0.275 118 V C -2.466 173.648 176.094 0.032 0.000 1.043 118 V CA -2.182 60.129 62.300 0.018 0.000 0.925 118 V CB 0.846 32.665 31.823 -0.008 0.000 0.985 118 V HN 0.096 nan 8.190 nan 0.000 0.466 119 P HA 0.130 nan 4.420 nan 0.000 0.270 119 P C -0.432 176.888 177.300 0.033 0.000 1.223 119 P CA -0.142 62.988 63.100 0.051 0.000 0.785 119 P CB 0.637 32.372 31.700 0.059 0.000 0.923 120 L N 1.780 123.019 121.223 0.026 0.000 2.344 120 L HA 0.319 4.673 4.340 0.023 0.000 0.272 120 L C 0.254 177.143 176.870 0.032 0.000 1.035 120 L CA -0.787 54.049 54.840 -0.007 0.000 0.807 120 L CB 1.353 43.380 42.059 -0.053 0.000 1.237 120 L HN 0.320 nan 8.230 nan 0.000 0.442 121 D N 2.156 122.585 120.400 0.047 0.000 2.368 121 D HA -0.075 4.579 4.640 0.023 0.000 0.268 121 D C 1.378 177.741 176.300 0.103 0.000 1.298 121 D CA 0.047 54.100 54.000 0.089 0.000 0.938 121 D CB 0.832 41.706 40.800 0.122 0.000 1.101 121 D HN 0.462 nan 8.370 nan 0.000 0.509 122 E N 2.629 122.872 120.200 0.072 0.000 2.208 122 E HA -0.322 4.041 4.350 0.023 0.000 0.202 122 E C 0.916 177.544 176.600 0.046 0.000 1.014 122 E CA 1.440 57.871 56.400 0.051 0.000 0.819 122 E CB -0.250 29.475 29.700 0.042 0.000 0.735 122 E HN 0.587 nan 8.360 nan 0.000 0.469 123 D N -0.415 120.035 120.400 0.082 0.000 2.123 123 D HA -0.058 4.596 4.640 0.023 0.000 0.200 123 D C 1.478 177.833 176.300 0.091 0.000 0.976 123 D CA 0.753 54.802 54.000 0.082 0.000 0.831 123 D CB -0.290 40.584 40.800 0.124 0.000 0.974 123 D HN 0.192 nan 8.370 nan 0.000 0.469 124 F N 1.191 121.156 119.950 0.025 0.000 2.367 124 F HA 0.076 4.617 4.527 0.023 0.000 0.298 124 F C 2.012 177.777 175.800 -0.059 0.000 1.094 124 F CA 0.717 58.770 58.000 0.090 0.000 1.409 124 F CB 0.079 39.114 39.000 0.057 0.000 1.064 124 F HN -0.195 nan 8.300 nan 0.000 0.528 125 R N 0.931 121.408 120.500 -0.039 0.000 2.165 125 R HA -0.288 4.066 4.340 0.023 0.000 0.254 125 R C 2.198 178.371 176.300 -0.213 0.000 1.153 125 R CA 2.310 58.352 56.100 -0.096 0.000 0.971 125 R CB -0.771 29.515 30.300 -0.024 0.000 0.878 125 R HN 0.430 nan 8.270 nan 0.000 0.449 126 K N -0.326 119.847 120.400 -0.378 0.000 2.152 126 K HA -0.188 4.146 4.320 0.023 0.000 0.206 126 K C 1.510 177.847 176.600 -0.438 0.000 1.048 126 K CA 1.775 57.834 56.287 -0.379 0.000 0.933 126 K CB -0.442 31.811 32.500 -0.411 0.000 0.721 126 K HN 0.224 nan 8.250 nan 0.000 0.447 127 Y N 2.577 122.560 120.300 -0.527 0.000 2.421 127 Y HA -0.086 4.478 4.550 0.023 0.000 0.292 127 Y C 2.322 178.105 175.900 -0.196 0.000 1.136 127 Y CA 1.290 59.023 58.100 -0.612 0.000 1.255 127 Y CB -0.659 37.164 38.460 -1.062 0.000 0.991 127 Y HN 0.313 nan 8.280 nan 0.000 0.552 128 T N -2.108 112.461 114.554 0.025 0.000 3.219 128 T HA 0.486 4.850 4.350 0.023 0.000 0.249 128 T C 0.783 175.787 174.700 0.507 0.000 1.099 128 T CA 0.016 62.307 62.100 0.318 0.000 0.988 128 T CB -0.700 68.278 68.868 0.183 0.000 0.999 128 T HN 0.209 nan 8.240 nan 0.000 0.550 129 A N 1.695 124.697 122.820 0.303 0.000 2.445 129 A HA 0.598 4.932 4.320 0.023 0.000 0.242 129 A C -0.073 177.706 177.584 0.326 0.000 1.075 129 A CA -0.581 51.588 52.037 0.220 0.000 0.777 129 A CB -0.261 18.806 19.000 0.111 0.000 1.013 129 A HN 0.751 nan 8.150 nan 0.000 0.493 130 F N -1.314 118.710 119.950 0.124 0.000 2.685 130 F HA 0.817 5.358 4.527 0.023 0.000 0.315 130 F C -0.441 175.386 175.800 0.045 0.000 1.126 130 F CA -0.863 57.171 58.000 0.056 0.000 0.950 130 F CB 1.341 40.350 39.000 0.015 0.000 1.360 130 F HN 0.355 nan 8.300 nan 0.000 0.469 131 T N 2.063 116.747 114.554 0.217 0.000 2.881 131 T HA 0.522 4.886 4.350 0.023 0.000 0.290 131 T C -0.636 174.133 174.700 0.114 0.000 1.000 131 T CA -0.412 61.737 62.100 0.082 0.000 0.978 131 T CB 1.498 70.376 68.868 0.017 0.000 0.997 131 T HN 0.594 nan 8.240 nan 0.000 0.443 132 I N 6.054 126.681 120.570 0.095 0.000 2.308 132 I HA 0.214 4.398 4.170 0.023 0.000 0.293 132 I C -1.702 174.426 176.117 0.018 0.000 1.078 132 I CA -2.134 59.211 61.300 0.075 0.000 1.292 132 I CB 0.749 38.811 38.000 0.104 0.000 1.423 132 I HN 0.312 nan 8.210 nan 0.000 0.493 133 P HA -0.046 nan 4.420 nan 0.000 0.270 133 P C -0.257 177.040 177.300 -0.004 0.000 1.221 133 P CA -0.036 63.066 63.100 0.003 0.000 0.788 133 P CB 0.895 32.603 31.700 0.014 0.000 0.904 134 S N -0.065 115.632 115.700 -0.006 0.000 2.718 134 S HA 0.419 4.903 4.470 0.023 0.000 0.300 134 S C 0.065 174.663 174.600 -0.003 0.000 1.117 134 S CA -0.765 57.430 58.200 -0.009 0.000 1.002 134 S CB 0.040 63.232 63.200 -0.014 0.000 1.092 134 S HN 0.178 nan 8.310 nan 0.000 0.542 135 I N 4.422 124.991 120.570 -0.002 0.000 2.818 135 I HA 0.026 4.210 4.170 0.023 0.000 0.285 135 I C 1.200 177.318 176.117 0.002 0.000 1.160 135 I CA 0.862 62.163 61.300 0.002 0.000 1.370 135 I CB -1.228 36.774 38.000 0.003 0.000 1.440 135 I HN 0.716 nan 8.210 nan 0.000 0.555 136 N N 5.848 124.551 118.700 0.004 0.000 2.667 136 N HA -0.284 4.470 4.740 0.023 0.000 0.263 136 N C 0.030 175.537 175.510 -0.005 0.000 1.038 136 N CA 0.496 53.546 53.050 0.001 0.000 0.749 136 N CB -0.627 37.861 38.487 0.001 0.000 0.892 136 N HN 0.804 nan 8.380 nan 0.000 0.546 137 N N 0.022 118.719 118.700 -0.005 0.000 2.688 137 N HA -0.188 4.566 4.740 0.023 0.000 0.258 137 N C 0.188 175.691 175.510 -0.011 0.000 1.016 137 N CA 1.726 54.770 53.050 -0.010 0.000 0.747 137 N CB -0.456 38.023 38.487 -0.013 0.000 0.895 137 N HN 0.715 nan 8.380 nan 0.000 0.543 138 E N -0.857 119.336 120.200 -0.011 0.000 3.553 138 E HA 0.177 4.541 4.350 0.023 0.000 0.546 138 E C 1.147 177.737 176.600 -0.017 0.000 0.242 138 E CA 0.539 56.931 56.400 -0.013 0.000 3.197 138 E CB -0.111 29.582 29.700 -0.011 0.000 2.344 138 E HN 0.585 nan 8.360 nan 0.000 0.359 139 T N 0.088 114.630 114.554 -0.020 0.000 2.715 139 T HA 0.194 4.558 4.350 0.023 0.000 0.320 139 T C -2.325 172.357 174.700 -0.030 0.000 1.046 139 T CA -1.301 60.784 62.100 -0.025 0.000 0.983 139 T CB -0.445 68.407 68.868 -0.026 0.000 1.183 139 T HN -0.003 nan 8.240 nan 0.000 0.522 140 P HA 0.317 nan 4.420 nan 0.000 0.268 140 P C 0.427 177.696 177.300 -0.052 0.000 1.204 140 P CA -0.013 63.059 63.100 -0.047 0.000 0.768 140 P CB 0.121 31.787 31.700 -0.057 0.000 0.842 141 G N 2.913 111.683 108.800 -0.050 0.000 2.621 141 G HA2 0.337 4.311 3.960 0.023 0.000 0.271 141 G HA3 0.337 4.311 3.960 0.023 0.000 0.271 141 G C -0.329 174.518 174.900 -0.088 0.000 1.236 141 G CA -0.536 44.534 45.100 -0.050 0.000 0.958 141 G HN 0.389 nan 8.290 nan 0.000 0.512 142 I N 0.168 120.680 120.570 -0.096 0.000 2.441 142 I HA 0.322 4.506 4.170 0.023 0.000 0.287 142 I C 0.755 176.704 176.117 -0.281 0.000 1.049 142 I CA -0.179 60.999 61.300 -0.204 0.000 1.381 142 I CB 0.792 38.686 38.000 -0.176 0.000 1.409 142 I HN 0.350 nan 8.210 nan 0.000 0.523 143 R N 4.923 125.171 120.500 -0.420 0.000 2.474 143 R HA 0.657 5.011 4.340 0.023 0.000 0.295 143 R C -1.388 174.508 176.300 -0.673 0.000 0.980 143 R CA -0.541 55.310 56.100 -0.416 0.000 0.934 143 R CB 1.842 31.980 30.300 -0.270 0.000 1.101 143 R HN 0.449 nan 8.270 nan 0.000 0.469 144 Y N -0.427 119.560 120.300 -0.523 0.000 2.744 144 Y HA 0.231 4.795 4.550 0.023 0.000 0.330 144 Y C -0.625 174.931 175.900 -0.573 0.000 1.263 144 Y CA -0.827 56.921 58.100 -0.587 0.000 1.065 144 Y CB 1.938 39.907 38.460 -0.820 0.000 1.306 144 Y HN 0.513 nan 8.280 nan 0.000 0.459 145 Q N -0.550 119.189 119.800 -0.102 0.000 2.522 145 Q HA 0.516 4.870 4.340 0.023 0.000 0.285 145 Q C -2.297 173.810 176.000 0.180 0.000 0.982 145 Q CA -1.051 54.797 55.803 0.075 0.000 0.805 145 Q CB 2.142 30.907 28.738 0.046 0.000 1.457 145 Q HN 0.598 nan 8.270 nan 0.000 0.394 146 Y N 1.131 121.533 120.300 0.169 0.000 2.301 146 Y HA 0.311 4.875 4.550 0.023 0.000 0.325 146 Y C 0.617 176.545 175.900 0.047 0.000 1.203 146 Y CA 0.055 58.238 58.100 0.139 0.000 1.255 146 Y CB 1.225 39.755 38.460 0.118 0.000 1.232 146 Y HN 0.738 nan 8.280 nan 0.000 0.501 147 N N 0.774 119.602 118.700 0.213 0.000 2.177 147 N HA 0.146 4.900 4.740 0.023 0.000 0.218 147 N C -1.132 174.449 175.510 0.119 0.000 1.182 147 N CA 0.318 53.442 53.050 0.123 0.000 0.882 147 N CB 0.888 39.424 38.487 0.083 0.000 1.052 147 N HN 0.353 nan 8.380 nan 0.000 0.519 148 V N -2.751 117.265 119.914 0.170 0.000 3.182 148 V HA 0.526 4.660 4.120 0.023 0.000 0.308 148 V C -0.197 175.866 176.094 -0.052 0.000 1.240 148 V CA -1.261 61.092 62.300 0.089 0.000 1.063 148 V CB 1.617 33.531 31.823 0.151 0.000 1.076 148 V HN -0.284 nan 8.190 nan 0.000 0.446 149 L N 3.137 124.289 121.223 -0.119 0.000 2.597 149 L HA 0.345 4.699 4.340 0.023 0.000 0.271 149 L C -2.254 174.344 176.870 -0.454 0.000 1.157 149 L CA -0.911 53.844 54.840 -0.141 0.000 0.928 149 L CB -0.592 41.463 42.059 -0.007 0.000 1.216 149 L HN 0.560 nan 8.230 nan 0.000 0.481 150 P HA 0.067 nan 4.420 nan 0.000 0.276 150 P C -0.550 176.466 177.300 -0.474 0.000 1.230 150 P CA -0.522 62.019 63.100 -0.933 0.000 0.776 150 P CB 0.469 31.403 31.700 -1.277 0.000 0.888 151 Q N 1.961 121.536 119.800 -0.374 0.000 2.274 151 Q HA 0.176 4.530 4.340 0.023 0.000 0.280 151 Q C 1.522 177.543 176.000 0.034 0.000 1.047 151 Q CA 1.682 57.398 55.803 -0.145 0.000 0.907 151 Q CB 0.064 28.895 28.738 0.154 0.000 1.171 151 Q HN 0.909 nan 8.270 nan 0.000 0.381 152 G N 2.971 111.754 108.800 -0.030 0.000 2.195 152 G HA2 -0.269 3.705 3.960 0.023 0.000 0.246 152 G HA3 -0.269 3.705 3.960 0.023 0.000 0.246 152 G C -0.294 174.684 174.900 0.131 0.000 0.984 152 G CA 0.149 45.303 45.100 0.090 0.000 0.633 152 G HN 0.630 nan 8.290 nan 0.000 0.525 153 W N 2.103 123.278 121.300 -0.207 0.000 2.218 153 W HA 0.610 5.285 4.660 0.024 0.000 0.326 153 W C 1.351 177.753 176.519 -0.195 0.000 1.276 153 W CA -0.273 56.854 57.345 -0.362 0.000 1.210 153 W CB 0.782 29.831 29.460 -0.685 0.000 1.143 153 W HN 0.113 nan 8.180 nan 0.000 0.563 154 K N 2.670 122.560 120.400 -0.850 0.000 2.015 154 K HA -0.185 4.149 4.320 0.023 0.000 0.216 154 K C 1.896 177.819 176.600 -1.127 0.000 1.052 154 K CA 2.273 58.095 56.287 -0.775 0.000 0.937 154 K CB -0.803 31.426 32.500 -0.451 0.000 0.719 154 K HN 0.770 nan 8.250 nan 0.000 0.446 155 G N -0.443 107.026 108.800 -2.217 0.000 2.650 155 G HA2 -0.117 3.857 3.960 0.023 0.000 0.214 155 G HA3 -0.117 3.857 3.960 0.023 0.000 0.214 155 G C 1.288 175.380 174.900 -1.347 0.000 1.136 155 G CA 0.539 44.249 45.100 -2.316 0.000 0.789 155 G HN 0.291 nan 8.290 nan 0.000 0.536 156 S N 1.913 117.108 115.700 -0.842 0.000 2.359 156 S HA -0.126 4.358 4.470 0.023 0.000 0.222 156 S C 0.200 174.683 174.600 -0.196 0.000 1.038 156 S CA 1.709 59.814 58.200 -0.159 0.000 1.051 156 S CB -0.988 62.361 63.200 0.247 0.000 0.944 156 S HN 0.294 nan 8.310 nan 0.000 0.433 157 P HA -0.119 nan 4.420 nan 0.000 0.215 157 P C 1.544 178.681 177.300 -0.270 0.000 1.157 157 P CA 1.700 64.712 63.100 -0.146 0.000 0.874 157 P CB -0.157 31.483 31.700 -0.098 0.000 0.790 158 A N -0.739 121.864 122.820 -0.361 0.000 1.858 158 A HA -0.195 4.139 4.320 0.023 0.000 0.216 158 A C 2.209 179.619 177.584 -0.290 0.000 1.190 158 A CA 1.742 53.580 52.037 -0.330 0.000 0.617 158 A CB -1.695 17.064 19.000 -0.402 0.000 0.827 158 A HN 0.114 nan 8.150 nan 0.000 0.443 159 I N -1.401 118.969 120.570 -0.333 0.000 2.361 159 I HA -0.196 3.988 4.170 0.023 0.000 0.251 159 I C 2.353 178.402 176.117 -0.112 0.000 1.133 159 I CA 1.233 62.414 61.300 -0.197 0.000 1.413 159 I CB -0.365 37.536 38.000 -0.164 0.000 1.073 159 I HN 0.456 nan 8.210 nan 0.000 0.424 160 F N 2.060 121.810 119.950 -0.332 0.000 2.102 160 F HA -0.240 4.301 4.527 0.023 0.000 0.298 160 F C 2.502 178.117 175.800 -0.308 0.000 1.105 160 F CA 1.866 59.639 58.000 -0.378 0.000 1.239 160 F CB -0.875 37.726 39.000 -0.665 0.000 0.991 160 F HN 0.000 nan 8.300 nan 0.000 0.474 161 Q N 0.262 119.689 119.800 -0.622 0.000 2.061 161 Q HA -0.186 4.168 4.340 0.023 0.000 0.204 161 Q C 2.655 178.439 176.000 -0.360 0.000 0.984 161 Q CA 2.576 58.003 55.803 -0.627 0.000 0.846 161 Q CB -0.669 27.803 28.738 -0.442 0.000 0.902 161 Q HN 0.484 nan 8.270 nan 0.000 0.421 162 S N -1.047 114.512 115.700 -0.236 0.000 2.353 162 S HA -0.198 4.285 4.470 0.023 0.000 0.222 162 S C 2.072 176.577 174.600 -0.158 0.000 1.035 162 S CA 1.766 59.874 58.200 -0.154 0.000 1.025 162 S CB -0.591 62.549 63.200 -0.100 0.000 0.902 162 S HN 0.480 nan 8.310 nan 0.000 0.440 163 S N 1.136 116.750 115.700 -0.143 0.000 2.374 163 S HA -0.155 4.329 4.470 0.023 0.000 0.227 163 S C 1.841 176.320 174.600 -0.202 0.000 1.037 163 S CA 1.834 59.951 58.200 -0.138 0.000 1.024 163 S CB -0.526 62.636 63.200 -0.064 0.000 0.861 163 S HN 0.608 nan 8.310 nan 0.000 0.456 164 M N 1.740 121.209 119.600 -0.219 0.000 2.175 164 M HA -0.059 4.435 4.480 0.023 0.000 0.264 164 M C 1.924 178.072 176.300 -0.253 0.000 1.063 164 M CA 1.595 56.741 55.300 -0.257 0.000 1.119 164 M CB -1.271 31.115 32.600 -0.357 0.000 1.377 164 M HN 0.169 nan 8.290 nan 0.000 0.415 165 T N 0.501 114.923 114.554 -0.220 0.000 2.746 165 T HA -0.132 4.232 4.350 0.023 0.000 0.267 165 T C 1.809 176.419 174.700 -0.151 0.000 1.039 165 T CA 1.644 63.648 62.100 -0.161 0.000 1.142 165 T CB -0.140 68.654 68.868 -0.123 0.000 0.866 165 T HN 0.436 nan 8.240 nan 0.000 0.444 166 K N 0.709 121.002 120.400 -0.178 0.000 2.002 166 K HA 0.026 4.360 4.320 0.023 0.000 0.209 166 K C 2.269 178.707 176.600 -0.270 0.000 1.048 166 K CA 1.243 57.422 56.287 -0.181 0.000 0.930 166 K CB -0.381 32.009 32.500 -0.183 0.000 0.714 166 K HN 0.292 nan 8.250 nan 0.000 0.438 167 I N 1.343 121.635 120.570 -0.463 0.000 2.248 167 I HA -0.302 3.882 4.170 0.023 0.000 0.248 167 I C 2.094 177.986 176.117 -0.375 0.000 1.107 167 I CA 1.375 62.239 61.300 -0.727 0.000 1.373 167 I CB -0.320 37.158 38.000 -0.871 0.000 1.055 167 I HN 0.185 nan 8.210 nan 0.000 0.418 168 L N 0.062 121.145 121.223 -0.234 0.000 2.418 168 L HA -0.085 4.269 4.340 0.023 0.000 0.218 168 L C 2.419 179.327 176.870 0.063 0.000 1.125 168 L CA 0.427 55.218 54.840 -0.082 0.000 0.835 168 L CB -0.440 41.553 42.059 -0.109 0.000 0.953 168 L HN 0.285 nan 8.230 nan 0.000 0.454 169 E N 1.023 121.238 120.200 0.026 0.000 2.049 169 E HA -0.241 4.123 4.350 0.023 0.000 0.198 169 E C -0.529 176.147 176.600 0.126 0.000 1.007 169 E CA 1.662 58.100 56.400 0.063 0.000 0.809 169 E CB -0.544 29.173 29.700 0.028 0.000 0.749 169 E HN 0.296 nan 8.360 nan 0.000 0.450 170 P HA -0.177 nan 4.420 nan 0.000 0.213 170 P C 1.161 178.577 177.300 0.193 0.000 1.170 170 P CA 1.239 64.451 63.100 0.187 0.000 0.902 170 P CB -0.249 31.607 31.700 0.261 0.000 0.789 171 F N 0.679 120.722 119.950 0.155 0.000 2.091 171 F HA -0.258 4.283 4.527 0.023 0.000 0.299 171 F C 2.220 178.058 175.800 0.063 0.000 1.103 171 F CA 1.713 59.786 58.000 0.121 0.000 1.228 171 F CB -0.332 38.792 39.000 0.206 0.000 0.984 171 F HN -0.241 nan 8.300 nan 0.000 0.477 172 R N 0.016 120.681 120.500 0.275 0.000 2.120 172 R HA -0.148 4.206 4.340 0.023 0.000 0.234 172 R C 2.124 178.449 176.300 0.040 0.000 1.123 172 R CA 1.540 57.731 56.100 0.151 0.000 0.975 172 R CB -0.401 29.982 30.300 0.138 0.000 0.866 172 R HN 0.284 nan 8.270 nan 0.000 0.446 173 K N 0.897 121.318 120.400 0.034 0.000 2.057 173 K HA -0.127 4.207 4.320 0.023 0.000 0.206 173 K C 2.100 178.676 176.600 -0.039 0.000 1.050 173 K CA 1.255 57.544 56.287 0.005 0.000 0.935 173 K CB 0.056 32.567 32.500 0.018 0.000 0.715 173 K HN 0.168 nan 8.250 nan 0.000 0.439 174 Q N 0.518 120.270 119.800 -0.081 0.000 2.364 174 Q HA -0.041 4.313 4.340 0.023 0.000 0.207 174 Q C -0.440 175.446 176.000 -0.190 0.000 0.970 174 Q CA 0.824 56.543 55.803 -0.140 0.000 0.888 174 Q CB 0.045 28.674 28.738 -0.182 0.000 0.951 174 Q HN 0.438 nan 8.270 nan 0.000 0.469 175 N N -1.231 117.343 118.700 -0.210 0.000 2.824 175 N HA 0.110 4.864 4.740 0.023 0.000 0.224 175 N C -2.706 172.751 175.510 -0.088 0.000 1.418 175 N CA -0.897 52.043 53.050 -0.183 0.000 0.743 175 N CB 1.025 39.333 38.487 -0.298 0.000 1.395 175 N HN -0.114 nan 8.380 nan 0.000 0.548 176 P HA -0.156 nan 4.420 nan 0.000 0.220 176 P C 0.441 177.750 177.300 0.014 0.000 1.148 176 P CA 1.244 64.344 63.100 -0.000 0.000 0.803 176 P CB 0.112 31.810 31.700 -0.003 0.000 0.782 177 D N -0.451 119.952 120.400 0.005 0.000 2.346 177 D HA 0.032 4.686 4.640 0.023 0.000 0.248 177 D C 0.198 176.525 176.300 0.045 0.000 1.173 177 D CA -0.052 53.961 54.000 0.021 0.000 0.878 177 D CB -0.521 40.287 40.800 0.013 0.000 0.919 177 D HN 0.193 nan 8.370 nan 0.000 0.513 178 I N 0.620 121.225 120.570 0.059 0.000 2.447 178 I HA 0.130 4.314 4.170 0.023 0.000 0.287 178 I C -0.593 175.593 176.117 0.114 0.000 1.023 178 I CA -1.022 60.341 61.300 0.105 0.000 1.083 178 I CB 2.437 40.525 38.000 0.148 0.000 1.245 178 I HN -0.275 nan 8.210 nan 0.000 0.434 179 V N 7.589 127.567 119.914 0.107 0.000 2.383 179 V HA 0.462 4.596 4.120 0.023 0.000 0.275 179 V C 0.073 176.233 176.094 0.109 0.000 1.036 179 V CA -0.402 61.953 62.300 0.092 0.000 0.889 179 V CB 1.262 33.121 31.823 0.060 0.000 0.985 179 V HN 0.442 nan 8.190 nan 0.000 0.459 180 I N 5.559 126.192 120.570 0.105 0.000 2.404 180 I HA 0.394 4.578 4.170 0.023 0.000 0.293 180 I C -1.155 175.041 176.117 0.132 0.000 0.992 180 I CA -0.774 60.581 61.300 0.091 0.000 1.149 180 I CB 1.646 39.665 38.000 0.031 0.000 1.315 180 I HN 0.572 nan 8.210 nan 0.000 0.446 181 Y N 6.258 126.570 120.300 0.020 0.000 2.328 181 Y HA 0.360 4.924 4.550 0.024 0.000 0.333 181 Y C -0.528 175.428 175.900 0.093 0.000 0.958 181 Y CA -0.808 57.302 58.100 0.016 0.000 1.167 181 Y CB 1.051 39.469 38.460 -0.070 0.000 1.151 181 Y HN 0.460 nan 8.280 nan 0.000 0.470 182 Q N 6.069 125.585 119.800 -0.474 0.000 2.322 182 Q HA 0.199 4.553 4.340 0.023 0.000 0.256 182 Q C -1.967 173.667 176.000 -0.610 0.000 0.960 182 Q CA -0.264 55.260 55.803 -0.466 0.000 0.934 182 Q CB 1.034 29.567 28.738 -0.341 0.000 1.200 182 Q HN 0.824 nan 8.270 nan 0.000 0.435 183 Y N 4.871 124.866 120.300 -0.509 0.000 2.362 183 Y HA 0.238 4.802 4.550 0.024 0.000 0.326 183 Y C 0.178 176.058 175.900 -0.033 0.000 1.083 183 Y CA -0.425 57.522 58.100 -0.256 0.000 1.073 183 Y CB 0.763 39.154 38.460 -0.115 0.000 1.211 183 Y HN 0.853 nan 8.280 nan 0.000 0.433 184 M N 2.061 121.228 119.600 -0.722 0.000 7.319 184 M HA -0.372 4.122 4.480 0.023 0.000 0.305 184 M C -0.064 176.262 176.300 0.044 0.000 0.480 184 M CA 2.611 57.693 55.300 -0.363 0.000 1.311 184 M CB -0.863 31.497 32.600 -0.400 0.000 0.421 184 M HN 0.791 nan 8.290 nan 0.000 0.673 185 D N 0.934 121.409 120.400 0.124 0.000 2.525 185 D HA 0.229 4.883 4.640 0.023 0.000 0.229 185 D C -0.683 175.657 176.300 0.067 0.000 1.202 185 D CA 0.155 54.273 54.000 0.197 0.000 0.828 185 D CB -0.089 40.802 40.800 0.151 0.000 1.008 185 D HN 0.361 nan 8.370 nan 0.000 0.493 186 D N 0.650 121.043 120.400 -0.012 0.000 2.419 186 D HA 0.457 5.111 4.640 0.023 0.000 0.234 186 D C -0.061 176.083 176.300 -0.260 0.000 1.014 186 D CA -0.460 53.428 54.000 -0.187 0.000 0.919 186 D CB 2.748 43.348 40.800 -0.334 0.000 1.366 186 D HN -0.089 nan 8.370 nan 0.000 0.490 187 L N 1.787 122.781 121.223 -0.383 0.000 2.404 187 L HA 0.290 4.644 4.340 0.023 0.000 0.272 187 L C -1.232 175.416 176.870 -0.370 0.000 0.980 187 L CA -0.789 53.885 54.840 -0.276 0.000 0.836 187 L CB 1.309 43.251 42.059 -0.195 0.000 1.238 187 L HN 0.273 nan 8.230 nan 0.000 0.408 188 Y N 3.009 123.229 120.300 -0.133 0.000 2.676 188 Y HA 0.287 4.852 4.550 0.024 0.000 0.338 188 Y C 0.259 176.145 175.900 -0.024 0.000 1.057 188 Y CA -0.736 57.294 58.100 -0.118 0.000 1.314 188 Y CB 0.794 39.156 38.460 -0.163 0.000 1.164 188 Y HN 0.186 nan 8.280 nan 0.000 0.509 189 V N 3.072 123.037 119.914 0.085 0.000 2.408 189 V HA 0.650 4.783 4.120 0.023 0.000 0.267 189 V C 0.683 176.915 176.094 0.229 0.000 1.047 189 V CA -0.444 61.927 62.300 0.119 0.000 0.937 189 V CB 0.569 32.422 31.823 0.050 0.000 0.999 189 V HN 0.827 nan 8.190 nan 0.000 0.472 190 G N 3.196 112.126 108.800 0.217 0.000 2.569 190 G HA2 0.840 4.814 3.960 0.023 0.000 0.300 190 G HA3 0.840 4.814 3.960 0.023 0.000 0.300 190 G C -0.682 174.367 174.900 0.248 0.000 1.269 190 G CA -0.080 45.167 45.100 0.245 0.000 0.959 190 G HN 1.081 nan 8.290 nan 0.000 0.478 191 S N -1.094 114.750 115.700 0.239 0.000 2.615 191 S HA 0.407 4.891 4.470 0.023 0.000 0.268 191 S C -1.279 173.405 174.600 0.140 0.000 1.146 191 S CA -0.659 57.664 58.200 0.205 0.000 0.818 191 S CB 1.877 65.252 63.200 0.292 0.000 1.111 191 S HN 0.289 nan 8.310 nan 0.000 0.465 192 D N 0.746 121.208 120.400 0.103 0.000 2.368 192 D HA 0.375 5.029 4.640 0.023 0.000 0.218 192 D C 0.413 176.757 176.300 0.074 0.000 1.112 192 D CA -0.013 54.028 54.000 0.069 0.000 0.834 192 D CB -0.017 40.809 40.800 0.043 0.000 0.953 192 D HN 0.447 nan 8.370 nan 0.000 0.505 193 L N 0.563 121.853 121.223 0.111 0.000 2.476 193 L HA 0.115 4.469 4.340 0.023 0.000 0.255 193 L C 1.036 177.965 176.870 0.097 0.000 1.218 193 L CA -0.427 54.474 54.840 0.102 0.000 0.819 193 L CB 0.444 42.580 42.059 0.127 0.000 1.119 193 L HN -0.232 nan 8.230 nan 0.000 0.485 194 E N 0.865 121.112 120.200 0.079 0.000 2.384 194 E HA 0.008 4.372 4.350 0.023 0.000 0.266 194 E C 0.977 177.634 176.600 0.094 0.000 1.012 194 E CA 0.086 56.526 56.400 0.066 0.000 0.901 194 E CB 0.787 30.517 29.700 0.050 0.000 0.967 194 E HN 0.462 nan 8.360 nan 0.000 0.435 195 I N 0.606 121.218 120.570 0.071 0.000 2.290 195 I HA -0.257 3.927 4.170 0.023 0.000 0.253 195 I C 1.500 177.686 176.117 0.116 0.000 1.112 195 I CA 2.053 63.400 61.300 0.078 0.000 1.377 195 I CB -0.316 37.705 38.000 0.035 0.000 1.060 195 I HN 0.439 nan 8.210 nan 0.000 0.428 196 G N -0.010 108.844 108.800 0.089 0.000 2.395 196 G HA2 -0.125 3.849 3.960 0.023 0.000 0.214 196 G HA3 -0.125 3.849 3.960 0.023 0.000 0.214 196 G C 1.594 176.549 174.900 0.092 0.000 1.177 196 G CA 0.264 45.413 45.100 0.082 0.000 0.794 196 G HN 0.412 nan 8.290 nan 0.000 0.532 197 Q N -0.182 119.671 119.800 0.087 0.000 2.124 197 Q HA -0.155 4.199 4.340 0.023 0.000 0.202 197 Q C 2.144 178.202 176.000 0.097 0.000 0.977 197 Q CA 1.684 57.532 55.803 0.075 0.000 0.850 197 Q CB -0.308 28.466 28.738 0.060 0.000 0.901 197 Q HN 0.760 nan 8.270 nan 0.000 0.429 198 H N 0.801 119.904 119.070 0.056 0.000 2.267 198 H HA -0.093 4.477 4.556 0.023 0.000 0.297 198 H C 2.270 177.647 175.328 0.081 0.000 1.080 198 H CA 2.121 58.212 56.048 0.073 0.000 1.278 198 H CB 0.034 29.838 29.762 0.070 0.000 1.365 198 H HN 0.003 nan 8.280 nan 0.000 0.489 199 R N -0.041 120.617 120.500 0.263 0.000 2.117 199 R HA -0.155 4.199 4.340 0.023 0.000 0.243 199 R C 1.827 178.181 176.300 0.090 0.000 1.143 199 R CA 2.091 58.303 56.100 0.186 0.000 0.968 199 R CB -0.656 29.733 30.300 0.147 0.000 0.863 199 R HN 0.442 nan 8.270 nan 0.000 0.444 200 T N 1.517 116.115 114.554 0.074 0.000 2.674 200 T HA -0.075 4.289 4.350 0.023 0.000 0.265 200 T C 1.781 176.513 174.700 0.053 0.000 1.039 200 T CA 1.196 63.330 62.100 0.056 0.000 1.150 200 T CB -0.069 68.828 68.868 0.049 0.000 0.864 200 T HN 0.217 nan 8.240 nan 0.000 0.427 201 K N 0.713 121.131 120.400 0.029 0.000 2.063 201 K HA -0.028 4.306 4.320 0.023 0.000 0.208 201 K C 2.188 178.872 176.600 0.140 0.000 1.048 201 K CA 1.004 57.337 56.287 0.077 0.000 0.928 201 K CB -0.670 31.841 32.500 0.020 0.000 0.713 201 K HN 0.271 nan 8.250 nan 0.000 0.442 202 I N 1.490 122.056 120.570 -0.008 0.000 2.286 202 I HA -0.233 3.951 4.170 0.023 0.000 0.248 202 I C 2.390 178.525 176.117 0.030 0.000 1.115 202 I CA 1.268 62.558 61.300 -0.015 0.000 1.392 202 I CB -0.426 37.563 38.000 -0.018 0.000 1.065 202 I HN 0.168 nan 8.210 nan 0.000 0.418 203 E N 0.660 120.894 120.200 0.057 0.000 2.110 203 E HA -0.269 4.095 4.350 0.023 0.000 0.193 203 E C 2.121 178.773 176.600 0.086 0.000 0.988 203 E CA 1.629 58.066 56.400 0.062 0.000 0.804 203 E CB -0.217 29.520 29.700 0.062 0.000 0.745 203 E HN 0.553 nan 8.360 nan 0.000 0.458 204 E N -0.083 120.196 120.200 0.132 0.000 2.047 204 E HA -0.170 4.194 4.350 0.023 0.000 0.191 204 E C 2.185 178.930 176.600 0.241 0.000 0.987 204 E CA 1.097 57.615 56.400 0.196 0.000 0.799 204 E CB -0.330 29.518 29.700 0.246 0.000 0.752 204 E HN 0.373 nan 8.360 nan 0.000 0.449 205 L N 0.913 122.245 121.223 0.181 0.000 2.042 205 L HA -0.229 4.125 4.340 0.023 0.000 0.210 205 L C 2.785 179.611 176.870 -0.074 0.000 1.076 205 L CA 1.859 56.568 54.840 -0.218 0.000 0.749 205 L CB -0.401 41.221 42.059 -0.728 0.000 0.893 205 L HN 0.214 nan 8.230 nan 0.000 0.432 206 R N -0.426 120.058 120.500 -0.027 0.000 2.070 206 R HA -0.216 4.138 4.340 0.023 0.000 0.233 206 R C 2.299 178.631 176.300 0.053 0.000 1.137 206 R CA 1.840 57.939 56.100 -0.001 0.000 0.945 206 R CB -0.180 30.126 30.300 0.011 0.000 0.845 206 R HN 0.477 nan 8.270 nan 0.000 0.430 207 Q N -1.212 118.640 119.800 0.088 0.000 2.226 207 Q HA -0.221 4.133 4.340 0.023 0.000 0.204 207 Q C 1.892 177.997 176.000 0.174 0.000 0.975 207 Q CA 1.559 57.425 55.803 0.105 0.000 0.866 207 Q CB -0.106 28.688 28.738 0.093 0.000 0.915 207 Q HN 0.642 nan 8.270 nan 0.000 0.440 208 H N 0.356 119.479 119.070 0.089 0.000 2.333 208 H HA -0.046 4.524 4.556 0.023 0.000 0.302 208 H C 2.057 177.513 175.328 0.215 0.000 1.075 208 H CA 0.731 56.871 56.048 0.152 0.000 1.348 208 H CB 0.164 30.043 29.762 0.195 0.000 1.393 208 H HN 0.154 nan 8.280 nan 0.000 0.509 209 L N 0.688 121.979 121.223 0.114 0.000 2.079 209 L HA -0.215 4.139 4.340 0.023 0.000 0.210 209 L C 2.574 179.531 176.870 0.145 0.000 1.081 209 L CA 0.380 55.257 54.840 0.062 0.000 0.752 209 L CB -0.345 41.696 42.059 -0.031 0.000 0.896 209 L HN 0.405 nan 8.230 nan 0.000 0.433 210 L N -0.124 121.166 121.223 0.111 0.000 2.079 210 L HA -0.222 4.132 4.340 0.023 0.000 0.210 210 L C 2.782 179.694 176.870 0.070 0.000 1.081 210 L CA 1.732 56.620 54.840 0.081 0.000 0.752 210 L CB -0.995 41.100 42.059 0.060 0.000 0.896 210 L HN 0.345 nan 8.230 nan 0.000 0.433 211 R N -1.170 119.368 120.500 0.063 0.000 2.083 211 R HA -0.220 4.134 4.340 0.023 0.000 0.237 211 R C 1.974 178.198 176.300 -0.126 0.000 1.137 211 R CA 1.952 58.003 56.100 -0.082 0.000 0.951 211 R CB -0.385 29.805 30.300 -0.183 0.000 0.851 211 R HN 0.381 nan 8.270 nan 0.000 0.434 212 W N -0.571 120.748 121.300 0.032 0.000 3.077 212 W HA 0.115 4.789 4.660 0.024 0.000 0.245 212 W C 1.303 177.824 176.519 0.004 0.000 1.316 212 W CA 0.616 57.967 57.345 0.009 0.000 1.537 212 W CB 0.226 29.669 29.460 -0.028 0.000 1.131 212 W HN 0.426 nan 8.180 nan 0.000 0.695 213 G N -0.295 108.609 108.800 0.174 0.000 2.232 213 G HA2 -0.287 3.686 3.960 0.023 0.000 0.226 213 G HA3 -0.287 3.686 3.960 0.023 0.000 0.226 213 G C 0.201 175.153 174.900 0.087 0.000 0.996 213 G CA -0.368 44.800 45.100 0.113 0.000 0.626 213 G HN 0.088 nan 8.290 nan 0.000 0.509 214 L N 3.709 124.988 121.223 0.093 0.000 2.623 214 L HA 0.282 4.636 4.340 0.023 0.000 0.281 214 L C 1.322 178.213 176.870 0.035 0.000 1.150 214 L CA 0.399 55.269 54.840 0.049 0.000 0.965 214 L CB -0.182 41.897 42.059 0.033 0.000 1.303 214 L HN 0.413 nan 8.230 nan 0.000 0.467 215 T N -0.636 113.934 114.554 0.026 0.000 2.871 215 T HA -0.042 4.322 4.350 0.023 0.000 0.296 215 T C 0.573 175.280 174.700 0.012 0.000 0.998 215 T CA -0.577 61.534 62.100 0.018 0.000 1.162 215 T CB 0.637 69.512 68.868 0.011 0.000 0.947 215 T HN 0.526 nan 8.240 nan 0.000 0.536 216 T N 4.672 119.236 114.554 0.017 0.000 2.853 216 T HA 0.273 4.637 4.350 0.023 0.000 0.298 216 T C -1.803 172.908 174.700 0.019 0.000 0.978 216 T CA -1.314 60.796 62.100 0.017 0.000 1.152 216 T CB -0.491 68.391 68.868 0.024 0.000 0.914 216 T HN 0.580 nan 8.240 nan 0.000 0.539 217 P HA 0.217 nan 4.420 nan 0.000 0.270 217 P C -0.673 176.665 177.300 0.063 0.000 1.227 217 P CA -0.416 62.702 63.100 0.030 0.000 0.788 217 P CB 0.402 32.118 31.700 0.027 0.000 0.926 218 D N -0.561 119.907 120.400 0.113 0.000 2.264 218 D HA 0.103 4.757 4.640 0.023 0.000 0.249 218 D C 0.870 177.240 176.300 0.117 0.000 1.070 218 D CA -0.311 53.770 54.000 0.134 0.000 0.912 218 D CB 0.825 41.761 40.800 0.227 0.000 1.193 218 D HN 0.120 nan 8.370 nan 0.000 0.427 219 K N 1.178 121.620 120.400 0.070 0.000 2.211 219 K HA -0.088 4.246 4.320 0.023 0.000 0.203 219 K C 1.569 178.186 176.600 0.030 0.000 1.050 219 K CA 0.864 57.182 56.287 0.051 0.000 0.945 219 K CB 0.181 32.703 32.500 0.035 0.000 0.732 219 K HN 0.347 nan 8.250 nan 0.000 0.451 220 K N -0.070 120.322 120.400 -0.013 0.000 2.057 220 K HA -0.131 4.203 4.320 0.023 0.000 0.207 220 K C 1.884 178.401 176.600 -0.139 0.000 1.049 220 K CA 1.169 57.386 56.287 -0.117 0.000 0.931 220 K CB -0.094 32.257 32.500 -0.248 0.000 0.714 220 K HN 0.333 nan 8.250 nan 0.000 0.440 221 H N 0.619 119.707 119.070 0.031 0.000 2.470 221 H HA 0.049 4.619 4.556 0.023 0.000 0.289 221 H C 0.599 175.956 175.328 0.049 0.000 1.033 221 H CA 0.361 56.431 56.048 0.037 0.000 1.331 221 H CB 0.176 29.955 29.762 0.029 0.000 1.414 221 H HN 0.168 nan 8.280 nan 0.000 0.545 222 Q N 2.113 122.004 119.800 0.151 0.000 2.394 222 Q HA -0.086 4.268 4.340 0.023 0.000 0.347 222 Q C 0.086 176.165 176.000 0.133 0.000 1.144 222 Q CA 1.085 56.961 55.803 0.121 0.000 1.050 222 Q CB 0.496 29.291 28.738 0.095 0.000 1.188 222 Q HN 0.411 nan 8.270 nan 0.000 0.406 223 K N 2.640 123.137 120.400 0.163 0.000 2.159 223 K HA 0.389 4.723 4.320 0.023 0.000 0.266 223 K C -0.196 176.570 176.600 0.277 0.000 0.975 223 K CA -0.666 55.764 56.287 0.238 0.000 0.865 223 K CB 1.358 34.048 32.500 0.317 0.000 1.087 223 K HN 0.360 nan 8.250 nan 0.000 0.446 224 E N 2.067 122.371 120.200 0.174 0.000 2.312 224 E HA 0.366 4.730 4.350 0.023 0.000 0.267 224 E C -2.532 173.885 176.600 -0.305 0.000 0.894 224 E CA -2.284 54.123 56.400 0.012 0.000 0.773 224 E CB 1.534 31.239 29.700 0.009 0.000 1.241 224 E HN 0.317 nan 8.360 nan 0.000 0.432 225 P HA 0.097 nan 4.420 nan 0.000 0.269 225 P C -2.227 174.899 177.300 -0.291 0.000 1.217 225 P CA -0.629 62.006 63.100 -0.775 0.000 0.783 225 P CB -0.211 31.198 31.700 -0.485 0.000 0.898 226 P HA 0.228 nan 4.420 nan 0.000 0.277 226 P C -1.070 176.054 177.300 -0.293 0.000 1.240 226 P CA -0.017 62.889 63.100 -0.324 0.000 0.798 226 P CB 0.496 31.955 31.700 -0.402 0.000 0.979 227 F N 0.169 120.150 119.950 0.052 0.000 2.397 227 F HA 0.355 4.896 4.527 0.023 0.000 0.331 227 F C 0.776 176.661 175.800 0.142 0.000 1.090 227 F CA -0.805 57.269 58.000 0.123 0.000 1.065 227 F CB 0.748 39.827 39.000 0.132 0.000 1.184 227 F HN 0.006 nan 8.300 nan 0.000 0.499 228 L N 2.155 123.624 121.223 0.409 0.000 2.257 228 L HA 0.173 4.527 4.340 0.023 0.000 0.290 228 L C -1.094 176.039 176.870 0.438 0.000 1.044 228 L CA -0.273 54.764 54.840 0.328 0.000 0.810 228 L CB 0.824 43.023 42.059 0.233 0.000 1.193 228 L HN 0.693 nan 8.230 nan 0.000 0.425 229 W N 6.206 127.561 121.300 0.092 0.000 1.950 229 W HA 0.428 5.102 4.660 0.023 0.000 0.289 229 W C -0.631 175.922 176.519 0.057 0.000 0.883 229 W CA -1.284 56.065 57.345 0.005 0.000 2.031 229 W CB 0.532 29.928 29.460 -0.106 0.000 2.266 229 W HN 0.428 nan 8.180 nan 0.000 0.400 230 M N 2.006 121.561 119.600 -0.076 0.000 3.988 230 M HA -0.076 4.418 4.480 0.023 0.000 0.157 230 M C 1.162 177.473 176.300 0.018 0.000 1.524 230 M CA 1.716 56.933 55.300 -0.138 0.000 1.079 230 M CB -1.417 30.987 32.600 -0.327 0.000 1.342 230 M HN 0.716 nan 8.290 nan 0.000 0.256 231 G N -0.662 108.139 108.800 0.002 0.000 2.225 231 G HA2 -0.292 3.682 3.960 0.023 0.000 0.254 231 G HA3 -0.292 3.682 3.960 0.023 0.000 0.254 231 G C -0.254 174.589 174.900 -0.094 0.000 0.988 231 G CA 0.274 45.397 45.100 0.038 0.000 0.625 231 G HN 0.815 nan 8.290 nan 0.000 0.527 232 Y N 0.039 120.443 120.300 0.173 0.000 2.602 232 Y HA 0.677 5.240 4.550 0.022 0.000 0.342 232 Y C 0.153 176.156 175.900 0.172 0.000 1.029 232 Y CA -1.067 57.142 58.100 0.181 0.000 1.080 232 Y CB 1.651 40.169 38.460 0.097 0.000 1.284 232 Y HN 0.096 nan 8.280 nan 0.000 0.485 233 E N 2.151 122.558 120.200 0.345 0.000 2.244 233 E HA 0.368 4.732 4.350 0.023 0.000 0.260 233 E C -1.632 174.985 176.600 0.029 0.000 0.884 233 E CA -0.797 55.671 56.400 0.113 0.000 0.777 233 E CB 1.540 31.224 29.700 -0.027 0.000 1.197 233 E HN 0.234 nan 8.360 nan 0.000 0.416 234 L N 4.235 125.513 121.223 0.092 0.000 2.265 234 L HA 0.312 4.666 4.340 0.023 0.000 0.288 234 L C 0.210 177.085 176.870 0.008 0.000 1.058 234 L CA -0.110 54.854 54.840 0.207 0.000 0.809 234 L CB -0.235 42.029 42.059 0.343 0.000 1.179 234 L HN 0.537 nan 8.230 nan 0.000 0.429 235 H N 4.851 124.077 119.070 0.261 0.000 2.533 235 H HA 0.312 4.881 4.556 0.023 0.000 0.343 235 H C -1.531 173.940 175.328 0.238 0.000 1.160 235 H CA -1.673 54.461 56.048 0.144 0.000 1.218 235 H CB 1.720 31.531 29.762 0.083 0.000 1.566 235 H HN 0.306 nan 8.280 nan 0.000 0.522 236 P HA -0.179 nan 4.420 nan 0.000 0.217 236 P C 0.711 178.198 177.300 0.312 0.000 1.148 236 P CA 1.458 64.705 63.100 0.245 0.000 0.828 236 P CB 0.350 32.125 31.700 0.125 0.000 0.783 237 D N -0.683 119.860 120.400 0.239 0.000 2.289 237 D HA -0.025 4.629 4.640 0.023 0.000 0.207 237 D C 1.171 177.539 176.300 0.114 0.000 0.966 237 D CA 0.804 54.901 54.000 0.161 0.000 0.868 237 D CB 0.196 41.025 40.800 0.049 0.000 0.943 237 D HN 0.332 nan 8.370 nan 0.000 0.514 238 K N -0.633 119.807 120.400 0.067 0.000 3.328 238 K HA 0.078 4.412 4.320 0.023 0.000 0.347 238 K C -1.605 174.880 176.600 -0.192 0.000 1.043 238 K CA -0.872 55.188 56.287 -0.379 0.000 0.775 238 K CB 0.201 32.515 32.500 -0.309 0.000 1.452 238 K HN 0.168 nan 8.250 nan 0.000 0.441 239 W N 0.720 121.876 121.300 -0.240 0.000 2.719 239 W HA 0.701 5.374 4.660 0.022 0.000 0.352 239 W C -0.910 175.733 176.519 0.205 0.000 1.085 239 W CA -0.793 56.570 57.345 0.031 0.000 1.187 239 W CB 0.994 30.430 29.460 -0.042 0.000 1.417 239 W HN 0.797 nan 8.180 nan 0.000 0.557 240 T N -1.634 113.289 114.554 0.615 0.000 2.838 240 T HA 0.606 4.970 4.350 0.023 0.000 0.292 240 T C -0.912 174.117 174.700 0.549 0.000 1.113 240 T CA -0.723 61.671 62.100 0.490 0.000 1.008 240 T CB 1.706 70.829 68.868 0.424 0.000 1.259 240 T HN 0.365 nan 8.240 nan 0.000 0.520 241 V N 1.388 121.518 119.914 0.360 0.000 2.539 241 V HA 0.351 4.485 4.120 0.023 0.000 0.292 241 V C 0.492 176.707 176.094 0.202 0.000 1.045 241 V CA -0.889 61.534 62.300 0.205 0.000 0.945 241 V CB 1.310 33.215 31.823 0.136 0.000 0.993 241 V HN 0.882 nan 8.190 nan 0.000 0.464 242 Q N 4.600 124.491 119.800 0.153 0.000 2.364 242 Q HA 0.181 4.535 4.340 0.023 0.000 0.267 242 Q C -2.112 173.973 176.000 0.142 0.000 0.999 242 Q CA -1.342 54.547 55.803 0.142 0.000 0.886 242 Q CB 0.502 29.304 28.738 0.106 0.000 1.243 242 Q HN 0.522 nan 8.270 nan 0.000 0.415 243 P HA -0.069 nan 4.420 nan 0.000 0.261 243 P C -0.828 176.518 177.300 0.077 0.000 1.203 243 P CA 0.658 63.819 63.100 0.101 0.000 0.767 243 P CB 0.090 31.838 31.700 0.081 0.000 0.785 244 I N 5.331 125.941 120.570 0.067 0.000 2.297 244 I HA 0.179 4.363 4.170 0.023 0.000 0.291 244 I C -0.228 175.896 176.117 0.012 0.000 1.033 244 I CA -1.028 60.298 61.300 0.042 0.000 1.253 244 I CB 0.941 38.969 38.000 0.047 0.000 1.396 244 I HN 0.073 nan 8.210 nan 0.000 0.476 245 V N 6.531 126.458 119.914 0.023 0.000 2.350 245 V HA 0.478 4.612 4.120 0.023 0.000 0.276 245 V C -0.225 175.892 176.094 0.038 0.000 1.028 245 V CA -0.697 61.617 62.300 0.024 0.000 0.860 245 V CB 1.066 32.904 31.823 0.026 0.000 0.990 245 V HN 0.585 nan 8.190 nan 0.000 0.453 246 L N 7.500 128.750 121.223 0.045 0.000 2.265 246 L HA 0.503 4.857 4.340 0.023 0.000 0.288 246 L C -1.818 175.124 176.870 0.120 0.000 1.058 246 L CA -1.455 53.441 54.840 0.093 0.000 0.809 246 L CB 1.487 43.590 42.059 0.073 0.000 1.179 246 L HN 0.523 nan 8.230 nan 0.000 0.429 247 P HA 0.162 nan 4.420 nan 0.000 0.280 247 P C -0.785 176.590 177.300 0.125 0.000 1.244 247 P CA -0.480 62.667 63.100 0.077 0.000 0.784 247 P CB 1.620 33.314 31.700 -0.009 0.000 0.913 248 E N 2.899 123.142 120.200 0.070 0.000 2.229 248 E HA 0.275 4.639 4.350 0.023 0.000 0.283 248 E C -0.643 175.923 176.600 -0.055 0.000 1.030 248 E CA -0.083 56.382 56.400 0.108 0.000 0.836 248 E CB 0.501 30.254 29.700 0.089 0.000 1.068 248 E HN 0.262 nan 8.360 nan 0.000 0.401 249 K N 2.899 123.231 120.400 -0.114 0.000 2.466 249 K HA 0.423 4.757 4.320 0.023 0.000 0.260 249 K C -0.613 175.897 176.600 -0.150 0.000 1.011 249 K CA -0.818 55.251 56.287 -0.363 0.000 0.871 249 K CB 1.430 33.334 32.500 -0.994 0.000 1.404 249 K HN 0.322 nan 8.250 nan 0.000 0.450 250 D N 0.152 120.452 120.400 -0.168 0.000 2.469 250 D HA 0.036 4.690 4.640 0.023 0.000 0.215 250 D C -0.632 175.643 176.300 -0.042 0.000 1.154 250 D CA 0.395 54.378 54.000 -0.029 0.000 0.832 250 D CB 1.110 41.897 40.800 -0.022 0.000 1.008 250 D HN 0.276 nan 8.370 nan 0.000 0.506 251 S N 0.537 116.115 115.700 -0.205 0.000 2.536 251 S HA 0.307 4.791 4.470 0.023 0.000 0.246 251 S C -2.009 172.437 174.600 -0.257 0.000 1.077 251 S CA -0.688 57.436 58.200 -0.127 0.000 1.091 251 S CB 0.007 63.147 63.200 -0.101 0.000 1.148 251 S HN 0.050 nan 8.310 nan 0.000 0.447 252 W N 4.095 125.394 121.300 -0.002 0.000 2.294 252 W HA 0.442 5.117 4.660 0.025 0.000 0.314 252 W C 1.048 177.566 176.519 -0.002 0.000 1.044 252 W CA -0.568 56.775 57.345 -0.002 0.000 1.284 252 W CB 1.209 30.668 29.460 -0.003 0.000 1.231 252 W HN 0.653 nan 8.180 nan 0.000 0.419 253 T N -1.737 112.920 114.554 0.172 0.000 2.788 253 T HA 0.177 4.541 4.350 0.023 0.000 0.280 253 T C 1.031 175.810 174.700 0.132 0.000 0.984 253 T CA -0.656 61.511 62.100 0.113 0.000 0.972 253 T CB 0.938 69.841 68.868 0.058 0.000 1.039 253 T HN 0.199 nan 8.240 nan 0.000 0.530 254 V N 1.619 121.584 119.914 0.086 0.000 2.343 254 V HA -0.173 3.961 4.120 0.023 0.000 0.247 254 V C 2.635 178.774 176.094 0.075 0.000 1.051 254 V CA 2.115 64.458 62.300 0.071 0.000 1.036 254 V CB -1.527 30.324 31.823 0.046 0.000 0.654 254 V HN 0.848 nan 8.190 nan 0.000 0.451 255 N N 0.475 119.215 118.700 0.066 0.000 2.036 255 N HA -0.220 4.534 4.740 0.023 0.000 0.195 255 N C 1.555 177.118 175.510 0.089 0.000 1.037 255 N CA 1.731 54.817 53.050 0.060 0.000 0.855 255 N CB -0.261 38.251 38.487 0.042 0.000 1.033 255 N HN 0.500 nan 8.380 nan 0.000 0.423 256 D N 0.672 121.150 120.400 0.130 0.000 2.149 256 D HA -0.121 4.533 4.640 0.023 0.000 0.198 256 D C 1.914 178.374 176.300 0.266 0.000 0.990 256 D CA 0.921 55.052 54.000 0.219 0.000 0.839 256 D CB -0.232 40.744 40.800 0.293 0.000 0.948 256 D HN 0.397 nan 8.370 nan 0.000 0.460 257 I N 0.776 121.467 120.570 0.201 0.000 2.353 257 I HA -0.217 3.967 4.170 0.023 0.000 0.248 257 I C 2.479 178.625 176.117 0.048 0.000 1.119 257 I CA 0.816 62.167 61.300 0.085 0.000 1.417 257 I CB -0.200 37.820 38.000 0.034 0.000 1.078 257 I HN -0.069 nan 8.210 nan 0.000 0.421 258 Q N 0.758 120.592 119.800 0.057 0.000 2.049 258 Q HA -0.143 4.211 4.340 0.023 0.000 0.198 258 Q C 2.163 178.189 176.000 0.045 0.000 0.971 258 Q CA 0.952 56.779 55.803 0.040 0.000 0.833 258 Q CB -0.098 28.663 28.738 0.037 0.000 0.896 258 Q HN 0.347 nan 8.270 nan 0.000 0.434 259 K N 0.883 121.318 120.400 0.058 0.000 2.097 259 K HA -0.140 4.194 4.320 0.023 0.000 0.206 259 K C 2.083 178.720 176.600 0.061 0.000 1.049 259 K CA 0.718 57.037 56.287 0.053 0.000 0.933 259 K CB -0.497 32.037 32.500 0.057 0.000 0.717 259 K HN 0.136 nan 8.250 nan 0.000 0.442 260 L N 0.959 122.231 121.223 0.081 0.000 2.005 260 L HA -0.114 4.240 4.340 0.023 0.000 0.207 260 L C 2.157 179.045 176.870 0.031 0.000 1.072 260 L CA 1.317 56.199 54.840 0.069 0.000 0.744 260 L CB -0.544 41.553 42.059 0.064 0.000 0.895 260 L HN -0.151 nan 8.230 nan 0.000 0.433 261 V N 0.436 120.359 119.914 0.015 0.000 2.453 261 V HA -0.266 3.868 4.120 0.023 0.000 0.252 261 V C 2.513 178.629 176.094 0.038 0.000 1.068 261 V CA 1.728 64.034 62.300 0.009 0.000 1.070 261 V CB -1.684 30.141 31.823 0.003 0.000 0.664 261 V HN 0.681 nan 8.190 nan 0.000 0.461 262 G N -0.059 108.769 108.800 0.048 0.000 2.524 262 G HA2 -0.229 3.745 3.960 0.023 0.000 0.215 262 G HA3 -0.229 3.745 3.960 0.023 0.000 0.215 262 G C 1.577 176.538 174.900 0.102 0.000 1.239 262 G CA 0.848 45.988 45.100 0.066 0.000 0.798 262 G HN 0.461 nan 8.290 nan 0.000 0.557 263 K N -0.120 120.331 120.400 0.084 0.000 2.089 263 K HA -0.067 4.267 4.320 0.023 0.000 0.210 263 K C 2.462 179.157 176.600 0.158 0.000 1.048 263 K CA 0.951 57.310 56.287 0.120 0.000 0.926 263 K CB -0.312 32.230 32.500 0.070 0.000 0.714 263 K HN 0.136 nan 8.250 nan 0.000 0.448 264 L N 1.738 123.011 121.223 0.084 0.000 2.017 264 L HA -0.211 4.143 4.340 0.023 0.000 0.208 264 L C 2.277 179.187 176.870 0.066 0.000 1.073 264 L CA 1.575 56.443 54.840 0.046 0.000 0.745 264 L CB -1.442 40.619 42.059 0.003 0.000 0.894 264 L HN 0.412 nan 8.230 nan 0.000 0.432 265 N N -0.242 118.511 118.700 0.088 0.000 2.104 265 N HA -0.268 4.486 4.740 0.023 0.000 0.190 265 N C 1.966 177.550 175.510 0.124 0.000 1.024 265 N CA 1.442 54.547 53.050 0.091 0.000 0.853 265 N CB -0.178 38.369 38.487 0.100 0.000 1.008 265 N HN 0.541 nan 8.380 nan 0.000 0.424 266 W N 1.829 123.137 121.300 0.012 0.000 2.363 266 W HA -0.126 4.550 4.660 0.026 0.000 0.296 266 W C 1.778 178.314 176.519 0.028 0.000 1.212 266 W CA 1.612 58.967 57.345 0.016 0.000 1.260 266 W CB -0.332 29.129 29.460 0.001 0.000 1.131 266 W HN 0.090 nan 8.180 nan 0.000 0.530 267 A N 0.547 123.338 122.820 -0.048 0.000 2.066 267 A HA -0.124 4.210 4.320 0.023 0.000 0.218 267 A C 2.005 179.556 177.584 -0.054 0.000 1.157 267 A CA 1.704 53.693 52.037 -0.079 0.000 0.670 267 A CB -0.921 18.069 19.000 -0.017 0.000 0.804 267 A HN 0.277 nan 8.150 nan 0.000 0.453 268 S N 0.058 115.718 115.700 -0.067 0.000 2.442 268 S HA -0.137 4.347 4.470 0.023 0.000 0.236 268 S C 1.914 176.443 174.600 -0.117 0.000 1.007 268 S CA 1.080 59.247 58.200 -0.055 0.000 0.965 268 S CB -0.186 62.994 63.200 -0.034 0.000 0.773 268 S HN 0.604 nan 8.310 nan 0.000 0.504 269 Q N 0.439 120.110 119.800 -0.215 0.000 2.172 269 Q HA 0.133 4.487 4.340 0.023 0.000 0.200 269 Q C 1.949 177.786 176.000 -0.273 0.000 0.964 269 Q CA 0.950 56.583 55.803 -0.283 0.000 0.855 269 Q CB -0.150 28.344 28.738 -0.407 0.000 0.918 269 Q HN 0.580 nan 8.270 nan 0.000 0.444 270 I N -1.711 118.715 120.570 -0.240 0.000 2.899 270 I HA -0.044 4.140 4.170 0.023 0.000 0.257 270 I C 0.062 176.077 176.117 -0.170 0.000 1.115 270 I CA 0.069 61.252 61.300 -0.195 0.000 1.451 270 I CB 0.157 38.018 38.000 -0.232 0.000 1.251 270 I HN -0.073 nan 8.210 nan 0.000 0.456 271 Y N 2.478 122.706 120.300 -0.120 0.000 2.316 271 Y HA 0.298 4.861 4.550 0.022 0.000 0.331 271 Y C -2.272 173.581 175.900 -0.080 0.000 1.083 271 Y CA -2.886 55.168 58.100 -0.077 0.000 1.206 271 Y CB -0.218 38.208 38.460 -0.056 0.000 1.195 271 Y HN -0.099 nan 8.280 nan 0.000 0.497 272 P HA 0.279 nan 4.420 nan 0.000 0.281 272 P C 0.622 177.939 177.300 0.027 0.000 1.286 272 P CA 0.438 63.546 63.100 0.013 0.000 0.772 272 P CB 1.049 32.738 31.700 -0.019 0.000 0.862 273 G N 3.427 112.230 108.800 0.006 0.000 2.278 273 G HA2 -0.183 3.791 3.960 0.023 0.000 0.210 273 G HA3 -0.183 3.791 3.960 0.023 0.000 0.210 273 G C 0.210 175.105 174.900 -0.009 0.000 1.000 273 G CA -0.615 44.483 45.100 -0.002 0.000 0.635 273 G HN 0.434 nan 8.290 nan 0.000 0.495 274 I N 1.483 122.050 120.570 -0.005 0.000 2.919 274 I HA 0.162 4.346 4.170 0.023 0.000 0.303 274 I C 0.627 176.729 176.117 -0.025 0.000 1.221 274 I CA 1.255 62.541 61.300 -0.022 0.000 1.444 274 I CB 0.284 38.271 38.000 -0.022 0.000 1.331 274 I HN 0.221 nan 8.210 nan 0.000 0.572 275 K N 4.352 124.732 120.400 -0.033 0.000 2.468 275 K HA 0.488 4.822 4.320 0.023 0.000 0.252 275 K C 0.004 176.581 176.600 -0.040 0.000 0.932 275 K CA -0.530 55.738 56.287 -0.032 0.000 0.794 275 K CB 2.747 35.227 32.500 -0.033 0.000 1.241 275 K HN 0.420 nan 8.250 nan 0.000 0.428 276 V N -0.419 119.474 119.914 -0.034 0.000 3.199 276 V HA 0.235 4.369 4.120 0.023 0.000 0.331 276 V C 1.410 177.480 176.094 -0.041 0.000 1.446 276 V CA -0.216 62.059 62.300 -0.042 0.000 1.120 276 V CB 0.339 32.144 31.823 -0.030 0.000 1.051 276 V HN 0.766 nan 8.190 nan 0.000 0.495 277 R N 0.609 121.088 120.500 -0.036 0.000 2.083 277 R HA -0.142 4.212 4.340 0.023 0.000 0.237 277 R C 2.153 178.429 176.300 -0.040 0.000 1.137 277 R CA 2.385 58.466 56.100 -0.032 0.000 0.951 277 R CB -0.009 30.274 30.300 -0.029 0.000 0.851 277 R HN 0.564 nan 8.270 nan 0.000 0.434 278 Q N -0.031 119.738 119.800 -0.051 0.000 2.311 278 Q HA 0.004 4.358 4.340 0.023 0.000 0.203 278 Q C 0.803 176.756 176.000 -0.078 0.000 0.954 278 Q CA 0.385 56.152 55.803 -0.059 0.000 0.885 278 Q CB 0.028 28.728 28.738 -0.063 0.000 0.963 278 Q HN 0.237 nan 8.270 nan 0.000 0.471 282 L N 1.780 122.982 121.223 -0.035 0.000 2.552 282 L HA 0.114 4.468 4.340 0.023 0.000 0.227 282 L C 1.373 178.236 176.870 -0.011 0.000 1.146 282 L CA 0.837 55.660 54.840 -0.029 0.000 0.858 282 L CB -0.069 41.960 42.059 -0.050 0.000 0.969 282 L HN 0.224 nan 8.230 nan 0.000 0.451 283 L N -0.912 120.305 121.223 -0.009 0.000 2.270 283 L HA 0.070 4.424 4.340 0.023 0.000 0.210 283 L C 1.106 177.978 176.870 0.004 0.000 1.104 283 L CA 0.540 55.381 54.840 0.002 0.000 0.804 283 L CB -0.610 41.450 42.059 0.002 0.000 0.937 283 L HN 0.149 nan 8.230 nan 0.000 0.450 284 R N 0.534 121.034 120.500 0.000 0.000 2.486 284 R HA 0.160 4.514 4.340 0.023 0.000 0.304 284 R C 1.196 177.499 176.300 0.005 0.000 0.913 284 R CA 0.772 56.873 56.100 0.002 0.000 1.124 284 R CB -0.644 29.655 30.300 -0.002 0.000 0.891 284 R HN 0.375 nan 8.270 nan 0.000 0.410 285 G N 2.502 111.305 108.800 0.006 0.000 2.225 285 G HA2 -0.334 3.640 3.960 0.023 0.000 0.267 285 G HA3 -0.334 3.640 3.960 0.023 0.000 0.267 285 G C 0.248 175.154 174.900 0.010 0.000 1.024 285 G CA 0.600 45.704 45.100 0.008 0.000 0.784 285 G HN 0.754 nan 8.290 nan 0.000 0.507 286 T N -1.813 112.748 114.554 0.012 0.000 2.919 286 T HA 0.521 4.885 4.350 0.023 0.000 0.302 286 T C 1.233 175.942 174.700 0.015 0.000 1.031 286 T CA 0.266 62.375 62.100 0.015 0.000 1.127 286 T CB 1.710 70.589 68.868 0.019 0.000 0.952 286 T HN 0.689 nan 8.240 nan 0.000 0.540 287 K N 0.546 120.955 120.400 0.015 0.000 2.358 287 K HA 0.593 4.927 4.320 0.023 0.000 0.197 287 K C 0.296 176.905 176.600 0.015 0.000 1.025 287 K CA -0.480 55.815 56.287 0.014 0.000 1.104 287 K CB 0.544 33.051 32.500 0.013 0.000 0.855 287 K HN 0.721 nan 8.250 nan 0.000 0.531 288 A N 0.528 123.358 122.820 0.017 0.000 2.608 288 A HA 0.350 4.684 4.320 0.023 0.000 0.292 288 A C -0.042 177.554 177.584 0.021 0.000 1.066 288 A CA -0.793 51.254 52.037 0.017 0.000 0.676 288 A CB 0.720 19.729 19.000 0.016 0.000 1.277 288 A HN -0.005 nan 8.150 nan 0.000 0.413 289 L N 0.794 122.029 121.223 0.020 0.000 2.156 289 L HA -0.043 4.311 4.340 0.023 0.000 0.208 289 L C 2.505 179.391 176.870 0.027 0.000 1.095 289 L CA 2.766 57.620 54.840 0.024 0.000 0.770 289 L CB -1.569 40.502 42.059 0.020 0.000 0.914 289 L HN 1.003 nan 8.230 nan 0.000 0.439 290 T N -3.275 111.292 114.554 0.021 0.000 3.194 290 T HA -0.014 4.350 4.350 0.023 0.000 0.251 290 T C 0.747 175.461 174.700 0.024 0.000 1.132 290 T CA -0.259 61.852 62.100 0.020 0.000 1.028 290 T CB -0.197 68.678 68.868 0.012 0.000 0.976 290 T HN 0.257 nan 8.240 nan 0.000 0.535 291 E N 1.620 121.837 120.200 0.029 0.000 2.344 291 E HA 0.233 4.597 4.350 0.023 0.000 0.270 291 E C -0.855 175.773 176.600 0.047 0.000 1.021 291 E CA -0.424 55.995 56.400 0.032 0.000 0.887 291 E CB 0.729 30.447 29.700 0.029 0.000 0.997 291 E HN 0.125 nan 8.360 nan 0.000 0.429 292 V N 6.741 126.683 119.914 0.046 0.000 2.368 292 V HA 0.182 4.316 4.120 0.023 0.000 0.266 292 V C -0.075 176.063 176.094 0.072 0.000 1.045 292 V CA -0.368 61.971 62.300 0.065 0.000 0.899 292 V CB 0.319 32.171 31.823 0.048 0.000 1.006 292 V HN 0.508 nan 8.190 nan 0.000 0.470 293 I N 8.560 129.188 120.570 0.097 0.000 2.354 293 I HA 0.428 4.612 4.170 0.023 0.000 0.292 293 I C -1.925 174.251 176.117 0.099 0.000 0.989 293 I CA -2.148 59.197 61.300 0.076 0.000 1.188 293 I CB 1.694 39.725 38.000 0.051 0.000 1.342 293 I HN 0.436 nan 8.210 nan 0.000 0.457 294 P HA 0.178 nan 4.420 nan 0.000 0.276 294 P C -0.833 176.490 177.300 0.038 0.000 1.230 294 P CA -0.299 62.848 63.100 0.079 0.000 0.776 294 P CB 0.780 32.512 31.700 0.053 0.000 0.888 295 L N 3.184 124.426 121.223 0.031 0.000 2.360 295 L HA 0.171 4.525 4.340 0.023 0.000 0.276 295 L C 1.477 178.329 176.870 -0.030 0.000 1.121 295 L CA -0.329 54.479 54.840 -0.053 0.000 0.845 295 L CB 0.220 42.201 42.059 -0.130 0.000 1.143 295 L HN 0.452 nan 8.230 nan 0.000 0.452 296 T N -1.208 113.321 114.554 -0.042 0.000 2.701 296 T HA -0.039 4.325 4.350 0.023 0.000 0.303 296 T C 1.079 175.760 174.700 -0.031 0.000 1.030 296 T CA -0.501 61.582 62.100 -0.028 0.000 1.010 296 T CB 1.244 70.094 68.868 -0.031 0.000 1.007 296 T HN 0.718 nan 8.240 nan 0.000 0.532 297 E N 0.409 120.597 120.200 -0.021 0.000 2.058 297 E HA -0.230 4.134 4.350 0.023 0.000 0.194 297 E C 1.881 178.462 176.600 -0.031 0.000 0.997 297 E CA 1.508 57.897 56.400 -0.020 0.000 0.801 297 E CB -0.127 29.566 29.700 -0.013 0.000 0.746 297 E HN 0.746 nan 8.360 nan 0.000 0.450 298 E N 0.189 120.369 120.200 -0.034 0.000 2.153 298 E HA -0.160 4.204 4.350 0.023 0.000 0.194 298 E C 1.737 178.301 176.600 -0.059 0.000 0.988 298 E CA 1.247 57.623 56.400 -0.041 0.000 0.811 298 E CB -0.132 29.546 29.700 -0.036 0.000 0.746 298 E HN 0.386 nan 8.360 nan 0.000 0.466 299 A N 0.523 123.297 122.820 -0.077 0.000 1.898 299 A HA -0.124 4.210 4.320 0.023 0.000 0.214 299 A C 2.060 179.564 177.584 -0.133 0.000 1.183 299 A CA 1.200 53.166 52.037 -0.118 0.000 0.622 299 A CB -0.279 18.633 19.000 -0.148 0.000 0.824 299 A HN 0.104 nan 8.150 nan 0.000 0.444 300 E N -0.237 119.903 120.200 -0.101 0.000 2.058 300 E HA -0.190 4.174 4.350 0.023 0.000 0.194 300 E C 1.826 178.390 176.600 -0.061 0.000 0.997 300 E CA 1.317 57.671 56.400 -0.077 0.000 0.801 300 E CB -0.351 29.329 29.700 -0.033 0.000 0.746 300 E HN 0.433 nan 8.360 nan 0.000 0.450 301 L N 1.447 122.640 121.223 -0.050 0.000 1.961 301 L HA -0.203 4.151 4.340 0.023 0.000 0.210 301 L C 2.233 179.074 176.870 -0.049 0.000 1.072 301 L CA 2.698 57.514 54.840 -0.040 0.000 0.749 301 L CB -1.230 40.809 42.059 -0.033 0.000 0.889 301 L HN 0.386 nan 8.230 nan 0.000 0.432 302 E N -0.582 119.582 120.200 -0.060 0.000 2.118 302 E HA -0.306 4.058 4.350 0.023 0.000 0.195 302 E C 2.203 178.758 176.600 -0.075 0.000 0.992 302 E CA 1.773 58.135 56.400 -0.063 0.000 0.804 302 E CB -0.882 28.778 29.700 -0.066 0.000 0.741 302 E HN 0.439 nan 8.360 nan 0.000 0.458 303 L N 1.339 122.502 121.223 -0.100 0.000 2.043 303 L HA -0.157 4.197 4.340 0.023 0.000 0.212 303 L C 2.467 179.301 176.870 -0.061 0.000 1.075 303 L CA 2.341 57.115 54.840 -0.110 0.000 0.752 303 L CB -0.805 41.157 42.059 -0.162 0.000 0.891 303 L HN 0.280 nan 8.230 nan 0.000 0.432 304 A N -0.825 121.969 122.820 -0.044 0.000 1.898 304 A HA -0.194 4.140 4.320 0.023 0.000 0.216 304 A C 2.118 179.686 177.584 -0.027 0.000 1.181 304 A CA 1.569 53.593 52.037 -0.023 0.000 0.620 304 A CB -0.634 18.357 19.000 -0.014 0.000 0.819 304 A HN 0.599 nan 8.150 nan 0.000 0.442 305 E N 0.204 120.385 120.200 -0.033 0.000 2.160 305 E HA -0.179 4.185 4.350 0.023 0.000 0.195 305 E C 1.726 178.303 176.600 -0.039 0.000 0.991 305 E CA 1.133 57.515 56.400 -0.030 0.000 0.810 305 E CB -0.169 29.512 29.700 -0.031 0.000 0.742 305 E HN 0.527 nan 8.360 nan 0.000 0.466 306 N N 0.881 119.550 118.700 -0.051 0.000 2.080 306 N HA -0.095 4.659 4.740 0.023 0.000 0.189 306 N C 1.667 177.130 175.510 -0.077 0.000 1.036 306 N CA 0.944 53.952 53.050 -0.069 0.000 0.846 306 N CB -0.193 38.249 38.487 -0.075 0.000 1.015 306 N HN 0.115 nan 8.380 nan 0.000 0.423 307 R N 1.151 121.619 120.500 -0.053 0.000 2.117 307 R HA -0.121 4.233 4.340 0.023 0.000 0.243 307 R C 1.938 178.213 176.300 -0.042 0.000 1.143 307 R CA 1.259 57.335 56.100 -0.041 0.000 0.968 307 R CB -0.158 30.136 30.300 -0.011 0.000 0.863 307 R HN 0.506 nan 8.270 nan 0.000 0.444 308 E N 0.580 120.761 120.200 -0.032 0.000 2.016 308 E HA -0.154 4.210 4.350 0.023 0.000 0.190 308 E C 2.141 178.731 176.600 -0.017 0.000 0.985 308 E CA 1.086 57.475 56.400 -0.018 0.000 0.802 308 E CB -0.197 29.496 29.700 -0.011 0.000 0.762 308 E HN 0.299 nan 8.360 nan 0.000 0.448 309 I N 1.538 122.091 120.570 -0.028 0.000 2.194 309 I HA -0.292 3.892 4.170 0.023 0.000 0.246 309 I C 2.375 178.464 176.117 -0.047 0.000 1.093 309 I CA 1.150 62.448 61.300 -0.002 0.000 1.355 309 I CB -0.276 37.717 38.000 -0.012 0.000 1.046 309 I HN 0.116 nan 8.210 nan 0.000 0.413 310 L N 0.403 121.486 121.223 -0.233 0.000 2.549 310 L HA -0.137 4.217 4.340 0.023 0.000 0.229 310 L C 1.449 178.231 176.870 -0.147 0.000 1.158 310 L CA 1.005 55.560 54.840 -0.474 0.000 0.842 310 L CB -0.401 41.417 42.059 -0.402 0.000 0.952 310 L HN 0.233 nan 8.230 nan 0.000 0.452 311 K N -0.135 120.258 120.400 -0.011 0.000 2.493 311 K HA 0.123 4.457 4.320 0.023 0.000 0.207 311 K C 0.319 176.983 176.600 0.106 0.000 1.033 311 K CA -0.121 56.196 56.287 0.051 0.000 1.161 311 K CB 0.412 32.926 32.500 0.023 0.000 0.873 311 K HN 0.125 nan 8.250 nan 0.000 0.491 312 E N 2.534 122.853 120.200 0.199 0.000 2.242 312 E HA 0.165 4.529 4.350 0.023 0.000 0.275 312 E C -2.392 174.334 176.600 0.211 0.000 1.002 312 E CA -2.197 54.315 56.400 0.186 0.000 0.841 312 E CB 1.323 31.139 29.700 0.193 0.000 1.109 312 E HN -0.075 nan 8.360 nan 0.000 0.394 313 P HA 0.088 nan 4.420 nan 0.000 0.241 313 P C -0.117 177.238 177.300 0.091 0.000 1.780 313 P CA -0.305 62.856 63.100 0.102 0.000 1.111 313 P CB -0.079 31.654 31.700 0.055 0.000 1.852 314 V N 2.735 122.629 119.914 -0.034 0.000 2.439 314 V HA 0.284 4.418 4.120 0.023 0.000 0.271 314 V C 0.590 176.646 176.094 -0.064 0.000 1.040 314 V CA -0.220 61.977 62.300 -0.172 0.000 1.002 314 V CB -0.431 31.091 31.823 -0.502 0.000 1.000 314 V HN 0.547 nan 8.190 nan 0.000 0.477 315 H N 3.505 122.429 119.070 -0.243 0.000 2.771 315 H HA 0.965 5.535 4.556 0.024 0.000 0.344 315 H C -0.045 174.709 175.328 -0.956 0.000 1.260 315 H CA -0.603 55.196 56.048 -0.415 0.000 1.276 315 H CB 2.115 31.692 29.762 -0.309 0.000 1.881 315 H HN 0.865 nan 8.280 nan 0.000 0.615 316 G N -0.621 107.219 108.800 -1.600 0.000 2.682 316 G HA2 0.471 4.445 3.960 0.023 0.000 0.290 316 G HA3 0.471 4.445 3.960 0.023 0.000 0.290 316 G C -1.532 172.552 174.900 -1.360 0.000 1.425 316 G CA -0.511 43.257 45.100 -2.220 0.000 0.807 316 G HN 0.530 nan 8.290 nan 0.000 0.482 317 V N -0.454 119.093 119.914 -0.612 0.000 2.994 317 V HA 0.664 4.798 4.120 0.023 0.000 0.318 317 V C -0.915 175.270 176.094 0.153 0.000 1.085 317 V CA -0.628 61.555 62.300 -0.195 0.000 0.998 317 V CB 1.821 33.642 31.823 -0.003 0.000 1.063 317 V HN 0.617 nan 8.190 nan 0.000 0.447 318 Y N 0.130 120.599 120.300 0.282 0.000 2.568 318 Y HA 0.465 5.029 4.550 0.024 0.000 0.327 318 Y C -0.238 175.870 175.900 0.346 0.000 1.163 318 Y CA -1.065 57.243 58.100 0.348 0.000 1.219 318 Y CB 0.638 39.248 38.460 0.250 0.000 1.308 318 Y HN 0.535 nan 8.280 nan 0.000 0.503 319 Y N 1.917 122.468 120.300 0.418 0.000 2.377 319 Y HA 0.230 4.793 4.550 0.023 0.000 0.330 319 Y C -0.486 175.519 175.900 0.175 0.000 1.108 319 Y CA -0.957 57.320 58.100 0.294 0.000 1.308 319 Y CB 0.373 39.075 38.460 0.405 0.000 1.216 319 Y HN 0.517 nan 8.280 nan 0.000 0.518 320 D N 8.068 128.249 120.400 -0.364 0.000 2.454 320 D HA 0.361 5.015 4.640 0.023 0.000 0.247 320 D C -2.328 173.526 176.300 -0.743 0.000 1.129 320 D CA -2.549 51.211 54.000 -0.399 0.000 0.877 320 D CB 1.775 42.484 40.800 -0.151 0.000 1.082 320 D HN 0.261 nan 8.370 nan 0.000 0.537 321 P HA -0.088 nan 4.420 nan 0.000 0.229 321 P C 0.691 177.845 177.300 -0.243 0.000 1.150 321 P CA 0.802 63.565 63.100 -0.562 0.000 0.765 321 P CB 0.182 31.717 31.700 -0.276 0.000 0.783 322 S N -3.005 112.574 115.700 -0.203 0.000 2.556 322 S HA 0.179 4.663 4.470 0.023 0.000 0.216 322 S C 0.652 175.194 174.600 -0.097 0.000 0.970 322 S CA -0.172 57.960 58.200 -0.113 0.000 0.912 322 S CB -0.217 62.931 63.200 -0.086 0.000 0.790 322 S HN 0.065 nan 8.310 nan 0.000 0.504 323 K N 1.553 121.881 120.400 -0.120 0.000 2.208 323 K HA 0.405 4.739 4.320 0.023 0.000 0.247 323 K C -1.225 175.328 176.600 -0.078 0.000 0.953 323 K CA -0.908 55.327 56.287 -0.086 0.000 0.837 323 K CB 0.774 33.229 32.500 -0.074 0.000 1.131 323 K HN 0.046 nan 8.250 nan 0.000 0.431 324 D N 1.643 121.991 120.400 -0.088 0.000 2.449 324 D HA 0.012 4.666 4.640 0.023 0.000 0.236 324 D C -0.324 175.867 176.300 -0.182 0.000 1.149 324 D CA 0.381 54.307 54.000 -0.123 0.000 0.878 324 D CB 0.628 41.349 40.800 -0.132 0.000 1.198 324 D HN 0.191 nan 8.370 nan 0.000 0.446 325 L N 3.018 124.090 121.223 -0.253 0.000 2.287 325 L HA 0.456 4.810 4.340 0.023 0.000 0.287 325 L C -0.453 176.116 176.870 -0.502 0.000 1.022 325 L CA -0.533 54.054 54.840 -0.421 0.000 0.814 325 L CB 0.689 42.450 42.059 -0.496 0.000 1.217 325 L HN 0.211 nan 8.230 nan 0.000 0.420 326 I N 3.338 123.510 120.570 -0.663 0.000 2.647 326 I HA 0.637 4.821 4.170 0.023 0.000 0.295 326 I C -0.430 175.229 176.117 -0.762 0.000 1.078 326 I CA -0.655 60.211 61.300 -0.723 0.000 1.048 326 I CB 2.235 39.746 38.000 -0.816 0.000 1.239 326 I HN 0.569 nan 8.210 nan 0.000 0.421 327 A N 4.356 126.829 122.820 -0.579 0.000 2.353 327 A HA 0.628 4.962 4.320 0.023 0.000 0.299 327 A C -0.951 176.580 177.584 -0.087 0.000 1.089 327 A CA -0.469 51.359 52.037 -0.348 0.000 0.736 327 A CB 1.429 20.119 19.000 -0.517 0.000 1.195 327 A HN 0.779 nan 8.150 nan 0.000 0.447 328 E N 2.449 122.716 120.200 0.111 0.000 2.207 328 E HA 0.726 5.090 4.350 0.023 0.000 0.270 328 E C -1.278 175.453 176.600 0.218 0.000 0.927 328 E CA -0.530 55.979 56.400 0.182 0.000 0.799 328 E CB 1.218 31.052 29.700 0.224 0.000 1.172 328 E HN 0.634 nan 8.360 nan 0.000 0.404 329 I N 2.652 123.345 120.570 0.204 0.000 2.689 329 I HA 0.292 4.476 4.170 0.023 0.000 0.299 329 I C -0.933 175.327 176.117 0.237 0.000 1.059 329 I CA -0.930 60.509 61.300 0.233 0.000 1.055 329 I CB 2.126 40.224 38.000 0.163 0.000 1.243 329 I HN 0.456 nan 8.210 nan 0.000 0.425 330 Q N 3.913 123.876 119.800 0.273 0.000 2.356 330 Q HA 0.364 4.718 4.340 0.023 0.000 0.270 330 Q C -0.838 175.310 176.000 0.247 0.000 1.058 330 Q CA -0.786 55.145 55.803 0.213 0.000 0.802 330 Q CB 2.563 31.368 28.738 0.111 0.000 1.303 330 Q HN 0.316 nan 8.270 nan 0.000 0.444 331 K N 2.043 122.505 120.400 0.104 0.000 2.310 331 K HA 0.094 4.428 4.320 0.023 0.000 0.290 331 K C -0.668 175.780 176.600 -0.253 0.000 1.077 331 K CA -0.036 56.022 56.287 -0.383 0.000 0.922 331 K CB 0.624 32.814 32.500 -0.516 0.000 1.057 331 K HN 0.609 nan 8.250 nan 0.000 0.479 332 Q N 4.230 123.871 119.800 -0.264 0.000 2.730 332 Q HA 0.235 4.589 4.340 0.023 0.000 0.244 332 Q C -0.589 175.296 176.000 -0.191 0.000 1.176 332 Q CA -0.085 55.626 55.803 -0.154 0.000 1.024 332 Q CB 0.442 29.131 28.738 -0.082 0.000 1.215 332 Q HN 0.970 nan 8.270 nan 0.000 0.542 333 G N 2.226 110.913 108.800 -0.188 0.000 2.690 333 G HA2 -0.267 3.707 3.960 0.023 0.000 0.686 333 G HA3 -0.267 3.707 3.960 0.023 0.000 0.686 333 G C -0.733 174.029 174.900 -0.229 0.000 1.277 333 G CA -0.346 44.661 45.100 -0.155 0.000 0.799 333 G HN 0.726 nan 8.290 nan 0.000 0.613 334 Q N 0.418 120.127 119.800 -0.151 0.000 2.271 334 Q HA 0.448 4.802 4.340 0.023 0.000 0.273 334 Q C 1.380 177.288 176.000 -0.153 0.000 1.051 334 Q CA 0.936 56.651 55.803 -0.147 0.000 0.901 334 Q CB 0.451 29.140 28.738 -0.081 0.000 1.174 334 Q HN 2.690 nan 8.270 nan 0.000 0.385 335 G N 2.787 111.469 108.800 -0.198 0.000 2.176 335 G HA2 -0.284 3.690 3.960 0.023 0.000 0.253 335 G HA3 -0.284 3.690 3.960 0.023 0.000 0.253 335 G C -0.224 174.597 174.900 -0.131 0.000 0.979 335 G CA 0.305 45.365 45.100 -0.067 0.000 0.641 335 G HN 0.642 nan 8.290 nan 0.000 0.530 336 Q N -1.067 118.503 119.800 -0.383 0.000 2.337 336 Q HA 0.624 4.978 4.340 0.023 0.000 0.266 336 Q C -1.088 174.617 176.000 -0.492 0.000 1.023 336 Q CA -0.750 54.905 55.803 -0.247 0.000 0.829 336 Q CB 1.477 30.139 28.738 -0.126 0.000 1.306 336 Q HN 0.368 nan 8.270 nan 0.000 0.449 337 W N 0.894 122.253 121.300 0.098 0.000 2.915 337 W HA 0.466 5.140 4.660 0.024 0.000 0.337 337 W C -0.327 176.225 176.519 0.055 0.000 1.102 337 W CA -0.628 56.773 57.345 0.093 0.000 1.224 337 W CB 1.962 31.513 29.460 0.152 0.000 1.416 337 W HN 0.477 nan 8.180 nan 0.000 0.503 338 T N -0.178 114.528 114.554 0.253 0.000 2.885 338 T HA 0.824 5.188 4.350 0.023 0.000 0.285 338 T C -1.172 173.649 174.700 0.202 0.000 1.019 338 T CA -0.704 61.458 62.100 0.104 0.000 1.010 338 T CB 1.749 70.625 68.868 0.013 0.000 1.022 338 T HN 0.508 nan 8.240 nan 0.000 0.466 339 Y N -0.442 119.849 120.300 -0.016 0.000 2.609 339 Y HA 0.723 5.286 4.550 0.021 0.000 0.336 339 Y C -1.539 174.372 175.900 0.018 0.000 1.129 339 Y CA -1.297 56.813 58.100 0.016 0.000 1.040 339 Y CB 1.690 40.149 38.460 -0.003 0.000 1.310 339 Y HN 0.809 nan 8.280 nan 0.000 0.460 340 Q N 3.318 123.225 119.800 0.178 0.000 2.284 340 Q HA 0.527 4.881 4.340 0.023 0.000 0.269 340 Q C -1.865 174.291 176.000 0.258 0.000 1.026 340 Q CA -0.677 55.203 55.803 0.128 0.000 0.831 340 Q CB 2.684 31.476 28.738 0.090 0.000 1.322 340 Q HN 0.933 nan 8.270 nan 0.000 0.419 341 I N 3.822 124.519 120.570 0.212 0.000 2.354 341 I HA 0.561 4.745 4.170 0.023 0.000 0.292 341 I C -0.724 175.422 176.117 0.048 0.000 0.989 341 I CA -0.947 60.361 61.300 0.013 0.000 1.188 341 I CB 0.726 38.708 38.000 -0.029 0.000 1.342 341 I HN 0.709 nan 8.210 nan 0.000 0.457 342 Y N 3.173 123.410 120.300 -0.106 0.000 2.829 342 Y HA 0.529 5.092 4.550 0.022 0.000 0.322 342 Y C -0.082 175.741 175.900 -0.129 0.000 1.357 342 Y CA -0.899 57.154 58.100 -0.079 0.000 1.081 342 Y CB 1.005 39.435 38.460 -0.051 0.000 1.339 342 Y HN 0.429 nan 8.280 nan 0.000 0.469 343 Q N -0.361 119.458 119.800 0.032 0.000 2.471 343 Q HA 0.147 4.501 4.340 0.023 0.000 0.259 343 Q C -0.720 175.331 176.000 0.084 0.000 0.850 343 Q CA 0.145 55.914 55.803 -0.057 0.000 0.981 343 Q CB 1.209 29.936 28.738 -0.020 0.000 1.180 343 Q HN 0.726 nan 8.270 nan 0.000 0.571 344 E N 1.701 122.004 120.200 0.170 0.000 2.199 344 E HA 0.401 4.765 4.350 0.023 0.000 0.265 344 E C -2.847 173.741 176.600 -0.020 0.000 0.882 344 E CA -2.719 53.717 56.400 0.060 0.000 0.759 344 E CB 1.583 31.280 29.700 -0.004 0.000 1.148 344 E HN -0.217 nan 8.360 nan 0.000 0.412 345 P HA -0.137 nan 4.420 nan 0.000 0.261 345 P C -0.333 176.520 177.300 -0.745 0.000 1.158 345 P CA 0.503 63.108 63.100 -0.824 0.000 0.758 345 P CB -0.154 30.931 31.700 -1.026 0.000 0.763 346 F N 0.394 120.109 119.950 -0.391 0.000 2.825 346 F HA -0.264 4.275 4.527 0.020 0.000 0.358 346 F C 0.581 176.267 175.800 -0.189 0.000 0.639 346 F CA 0.784 58.629 58.000 -0.259 0.000 1.153 346 F CB -2.335 36.562 39.000 -0.172 0.000 1.610 346 F HN 0.358 nan 8.300 nan 0.000 0.305 347 K N 1.692 122.076 120.400 -0.027 0.000 2.357 347 K HA 0.297 4.630 4.320 0.023 0.000 0.251 347 K C 0.077 176.706 176.600 0.049 0.000 1.069 347 K CA -0.461 55.818 56.287 -0.014 0.000 0.994 347 K CB 0.608 33.111 32.500 0.005 0.000 1.411 347 K HN 0.010 nan 8.250 nan 0.000 0.450 348 N N 2.515 121.223 118.700 0.014 0.000 2.530 348 N HA 0.154 4.908 4.740 0.023 0.000 0.277 348 N C 0.771 176.439 175.510 0.262 0.000 1.168 348 N CA -0.143 52.998 53.050 0.153 0.000 0.979 348 N CB 1.435 39.998 38.487 0.127 0.000 1.141 348 N HN 0.333 nan 8.380 nan 0.000 0.459 349 L N 0.542 121.991 121.223 0.376 0.000 2.316 349 L HA 0.239 4.593 4.340 0.023 0.000 0.207 349 L C 0.779 177.995 176.870 0.577 0.000 1.070 349 L CA 0.763 55.929 54.840 0.543 0.000 0.820 349 L CB 0.194 42.513 42.059 0.434 0.000 0.992 349 L HN 0.481 nan 8.230 nan 0.000 0.466 350 K N -0.790 119.851 120.400 0.402 0.000 2.562 350 K HA 0.416 4.750 4.320 0.023 0.000 0.267 350 K C -1.343 175.337 176.600 0.133 0.000 0.938 350 K CA -0.397 56.049 56.287 0.264 0.000 0.840 350 K CB 1.945 34.589 32.500 0.240 0.000 1.390 350 K HN -0.022 nan 8.250 nan 0.000 0.428 351 T N -1.056 113.479 114.554 -0.031 0.000 2.838 351 T HA 0.944 5.308 4.350 0.023 0.000 0.292 351 T C -0.085 174.266 174.700 -0.581 0.000 1.113 351 T CA -0.426 61.497 62.100 -0.296 0.000 1.008 351 T CB 1.998 70.763 68.868 -0.172 0.000 1.259 351 T HN 0.847 nan 8.240 nan 0.000 0.520 352 G N 0.080 108.317 108.800 -0.937 0.000 2.316 352 G HA2 0.534 4.508 3.960 0.023 0.000 0.296 352 G HA3 0.534 4.508 3.960 0.023 0.000 0.296 352 G C -2.136 172.304 174.900 -0.767 0.000 1.399 352 G CA -0.622 43.989 45.100 -0.815 0.000 0.833 352 G HN 1.043 nan 8.290 nan 0.000 0.565 353 K N -1.076 119.098 120.400 -0.378 0.000 2.532 353 K HA 0.713 5.047 4.320 0.023 0.000 0.265 353 K C -1.988 174.549 176.600 -0.105 0.000 0.948 353 K CA -1.092 55.067 56.287 -0.214 0.000 0.842 353 K CB 2.022 34.468 32.500 -0.091 0.000 1.392 353 K HN 0.411 nan 8.250 nan 0.000 0.436 354 Y N 1.029 121.477 120.300 0.246 0.000 2.331 354 Y HA 0.470 5.033 4.550 0.023 0.000 0.338 354 Y C 0.534 176.533 175.900 0.165 0.000 0.976 354 Y CA -0.847 57.379 58.100 0.209 0.000 1.137 354 Y CB 1.698 40.300 38.460 0.237 0.000 1.172 354 Y HN 0.854 nan 8.280 nan 0.000 0.478 355 A N 3.026 126.014 122.820 0.280 0.000 2.492 355 A HA 0.165 4.499 4.320 0.023 0.000 0.236 355 A C 0.579 178.256 177.584 0.154 0.000 1.078 355 A CA -0.531 51.606 52.037 0.167 0.000 0.773 355 A CB 0.009 19.086 19.000 0.129 0.000 1.023 355 A HN 0.829 nan 8.150 nan 0.000 0.504 356 R N 2.422 122.977 120.500 0.092 0.000 2.498 356 R HA 0.039 4.393 4.340 0.023 0.000 0.334 356 R C 0.117 176.467 176.300 0.083 0.000 1.106 356 R CA 0.328 56.469 56.100 0.069 0.000 0.995 356 R CB -0.389 29.927 30.300 0.027 0.000 0.989 356 R HN 0.606 nan 8.270 nan 0.000 0.455 357 M N 6.851 126.517 119.600 0.111 0.000 2.869 357 M HA 0.031 4.525 4.480 0.023 0.000 0.299 357 M C -0.093 176.256 176.300 0.081 0.000 1.508 357 M CA -0.064 55.292 55.300 0.093 0.000 1.551 357 M CB -0.066 32.592 32.600 0.097 0.000 1.384 357 M HN 0.524 nan 8.290 nan 0.000 0.491 358 R N 3.220 123.760 120.500 0.066 0.000 2.824 358 R HA 0.220 4.574 4.340 0.023 0.000 0.240 358 R C 0.079 176.421 176.300 0.071 0.000 1.548 358 R CA -0.005 56.131 56.100 0.061 0.000 1.119 358 R CB -1.724 28.604 30.300 0.046 0.000 1.189 358 R HN 0.566 nan 8.270 nan 0.000 0.596 359 G N 0.446 109.298 108.800 0.087 0.000 2.511 359 G HA2 0.443 4.417 3.960 0.023 0.000 0.316 359 G HA3 0.443 4.417 3.960 0.023 0.000 0.316 359 G C 0.651 175.633 174.900 0.138 0.000 1.210 359 G CA -0.344 44.819 45.100 0.105 0.000 0.969 359 G HN 0.496 nan 8.290 nan 0.000 0.492 360 A N -0.755 122.174 122.820 0.183 0.000 2.067 360 A HA 0.241 4.575 4.320 0.023 0.000 0.219 360 A C 0.828 178.650 177.584 0.397 0.000 1.158 360 A CA 1.845 54.030 52.037 0.247 0.000 0.661 360 A CB -0.824 18.333 19.000 0.261 0.000 0.801 360 A HN 1.434 nan 8.150 nan 0.000 0.452 361 H N -4.513 114.626 119.070 0.114 0.000 3.249 361 H HA 0.423 4.993 4.556 0.023 0.000 0.327 361 H C -0.589 174.840 175.328 0.168 0.000 1.498 361 H CA -0.392 55.739 56.048 0.138 0.000 1.637 361 H CB -0.267 29.587 29.762 0.153 0.000 2.475 361 H HN 0.134 nan 8.280 nan 0.000 0.370 362 T N 1.481 116.140 114.554 0.176 0.000 2.564 362 T HA 0.586 4.950 4.350 0.023 0.000 0.265 362 T C -0.532 174.261 174.700 0.155 0.000 0.908 362 T CA -0.635 61.551 62.100 0.143 0.000 1.166 362 T CB 1.206 70.140 68.868 0.110 0.000 1.497 362 T HN 0.894 nan 8.240 nan 0.000 0.484 363 N N -1.256 117.504 118.700 0.100 0.000 2.708 363 N HA 0.419 5.173 4.740 0.023 0.000 0.257 363 N C -0.541 174.976 175.510 0.010 0.000 1.373 363 N CA -0.722 52.365 53.050 0.061 0.000 0.843 363 N CB 0.725 39.222 38.487 0.017 0.000 1.503 363 N HN 0.312 nan 8.380 nan 0.000 0.504 364 D N -0.046 120.390 120.400 0.059 0.000 2.104 364 D HA -0.111 4.543 4.640 0.023 0.000 0.194 364 D C 1.740 177.997 176.300 -0.073 0.000 0.994 364 D CA 1.377 55.461 54.000 0.140 0.000 0.830 364 D CB -0.274 40.645 40.800 0.198 0.000 0.959 364 D HN 0.371 nan 8.370 nan 0.000 0.452 365 V N 0.948 120.595 119.914 -0.444 0.000 2.343 365 V HA -0.252 3.882 4.120 0.023 0.000 0.247 365 V C 2.358 177.972 176.094 -0.800 0.000 1.051 365 V CA 1.607 63.443 62.300 -0.774 0.000 1.036 365 V CB -0.516 30.450 31.823 -1.429 0.000 0.654 365 V HN 0.090 nan 8.190 nan 0.000 0.451 366 K N 0.556 120.493 120.400 -0.770 0.000 2.057 366 K HA -0.196 4.138 4.320 0.023 0.000 0.207 366 K C 2.191 178.651 176.600 -0.232 0.000 1.049 366 K CA 1.704 57.783 56.287 -0.347 0.000 0.931 366 K CB -0.470 31.971 32.500 -0.099 0.000 0.714 366 K HN 0.499 nan 8.250 nan 0.000 0.440 367 Q N -0.284 119.422 119.800 -0.157 0.000 2.167 367 Q HA -0.081 4.273 4.340 0.023 0.000 0.202 367 Q C 1.981 177.678 176.000 -0.504 0.000 0.970 367 Q CA 1.124 56.876 55.803 -0.085 0.000 0.855 367 Q CB -0.081 28.838 28.738 0.302 0.000 0.911 367 Q HN 0.372 nan 8.270 nan 0.000 0.438 368 L N 0.105 120.910 121.223 -0.696 0.000 2.109 368 L HA -0.147 4.207 4.340 0.023 0.000 0.207 368 L C 2.041 178.395 176.870 -0.860 0.000 1.086 368 L CA 1.298 55.404 54.840 -1.223 0.000 0.760 368 L CB -0.346 41.190 42.059 -0.872 0.000 0.910 368 L HN 0.229 nan 8.230 nan 0.000 0.437 369 T N -0.077 114.115 114.554 -0.603 0.000 2.788 369 T HA -0.196 4.168 4.350 0.023 0.000 0.268 369 T C 1.614 176.063 174.700 -0.418 0.000 1.044 369 T CA 1.606 63.421 62.100 -0.474 0.000 1.139 369 T CB -0.003 68.741 68.868 -0.207 0.000 0.867 369 T HN 0.451 nan 8.240 nan 0.000 0.454 370 E N 0.587 120.564 120.200 -0.372 0.000 2.107 370 E HA 0.028 4.392 4.350 0.023 0.000 0.191 370 E C 2.493 178.854 176.600 -0.398 0.000 0.982 370 E CA 0.824 57.038 56.400 -0.310 0.000 0.809 370 E CB -0.136 29.434 29.700 -0.217 0.000 0.756 370 E HN 0.443 nan 8.360 nan 0.000 0.459 371 A N 0.941 123.453 122.820 -0.513 0.000 1.898 371 A HA -0.129 4.205 4.320 0.023 0.000 0.216 371 A C 2.471 179.846 177.584 -0.348 0.000 1.181 371 A CA 0.983 52.775 52.037 -0.408 0.000 0.620 371 A CB -0.612 18.071 19.000 -0.527 0.000 0.819 371 A HN 0.111 nan 8.150 nan 0.000 0.442 372 V N 0.863 120.461 119.914 -0.526 0.000 2.407 372 V HA -0.330 3.804 4.120 0.023 0.000 0.248 372 V C 2.866 178.697 176.094 -0.438 0.000 1.055 372 V CA 2.493 64.406 62.300 -0.645 0.000 1.049 372 V CB -0.857 30.366 31.823 -1.000 0.000 0.662 372 V HN 0.920 nan 8.190 nan 0.000 0.455 373 Q N 0.598 120.185 119.800 -0.354 0.000 2.083 373 Q HA -0.155 4.199 4.340 0.023 0.000 0.198 373 Q C 2.050 177.950 176.000 -0.167 0.000 0.969 373 Q CA 1.756 57.428 55.803 -0.219 0.000 0.838 373 Q CB -0.542 28.094 28.738 -0.171 0.000 0.900 373 Q HN 0.440 nan 8.270 nan 0.000 0.436 374 K N 0.371 120.631 120.400 -0.233 0.000 2.063 374 K HA -0.108 4.226 4.320 0.023 0.000 0.208 374 K C 2.168 178.705 176.600 -0.105 0.000 1.048 374 K CA 1.713 57.863 56.287 -0.229 0.000 0.928 374 K CB -0.314 31.869 32.500 -0.528 0.000 0.713 374 K HN 0.335 nan 8.250 nan 0.000 0.442 375 I N 0.835 121.351 120.570 -0.089 0.000 2.179 375 I HA -0.275 3.909 4.170 0.023 0.000 0.242 375 I C 2.310 178.443 176.117 0.028 0.000 1.088 375 I CA 1.354 62.615 61.300 -0.065 0.000 1.357 375 I CB -0.560 37.389 38.000 -0.084 0.000 1.051 375 I HN 0.171 nan 8.210 nan 0.000 0.409 376 T N -0.135 114.461 114.554 0.070 0.000 2.699 376 T HA -0.215 4.149 4.350 0.023 0.000 0.268 376 T C 1.920 176.647 174.700 0.045 0.000 1.036 376 T CA 2.145 64.302 62.100 0.095 0.000 1.147 376 T CB -0.384 68.526 68.868 0.071 0.000 0.862 376 T HN 0.355 nan 8.240 nan 0.000 0.446 377 T N 1.409 115.966 114.554 0.006 0.000 2.746 377 T HA -0.094 4.270 4.350 0.023 0.000 0.267 377 T C 1.965 176.662 174.700 -0.005 0.000 1.039 377 T CA 1.255 63.353 62.100 -0.003 0.000 1.142 377 T CB -0.237 68.616 68.868 -0.025 0.000 0.866 377 T HN 0.503 nan 8.240 nan 0.000 0.444 378 E N 0.507 120.704 120.200 -0.005 0.000 2.038 378 E HA -0.112 4.252 4.350 0.023 0.000 0.195 378 E C 2.569 179.151 176.600 -0.030 0.000 1.000 378 E CA 1.438 57.821 56.400 -0.028 0.000 0.803 378 E CB -0.052 29.647 29.700 -0.001 0.000 0.750 378 E HN 0.369 nan 8.360 nan 0.000 0.448 379 S N 0.761 116.527 115.700 0.111 0.000 2.368 379 S HA -0.156 4.328 4.470 0.023 0.000 0.225 379 S C 1.960 176.665 174.600 0.175 0.000 1.030 379 S CA 0.792 59.182 58.200 0.317 0.000 0.999 379 S CB -0.159 63.205 63.200 0.273 0.000 0.844 379 S HN 0.206 nan 8.310 nan 0.000 0.459 380 I N 1.587 122.203 120.570 0.077 0.000 2.163 380 I HA -0.119 4.065 4.170 0.023 0.000 0.243 380 I C 2.350 178.465 176.117 -0.004 0.000 1.085 380 I CA 1.048 62.377 61.300 0.047 0.000 1.347 380 I CB -1.722 36.300 38.000 0.036 0.000 1.044 380 I HN 0.161 nan 8.210 nan 0.000 0.408 381 V N 1.284 121.167 119.914 -0.051 0.000 2.261 381 V HA -0.253 3.881 4.120 0.023 0.000 0.246 381 V C 2.581 178.551 176.094 -0.206 0.000 1.047 381 V CA 1.493 63.733 62.300 -0.100 0.000 1.015 381 V CB -0.437 31.323 31.823 -0.105 0.000 0.642 381 V HN 0.209 nan 8.190 nan 0.000 0.446 382 I N -1.242 119.098 120.570 -0.384 0.000 2.142 382 I HA -0.199 3.985 4.170 0.023 0.000 0.240 382 I C 2.145 177.783 176.117 -0.798 0.000 1.078 382 I CA 1.995 62.820 61.300 -0.793 0.000 1.343 382 I CB -0.964 36.049 38.000 -1.646 0.000 1.046 382 I HN 0.467 nan 8.210 nan 0.000 0.405 383 W N 0.039 121.210 121.300 -0.216 0.000 2.871 383 W HA 0.373 5.047 4.660 0.024 0.000 0.340 383 W C 1.362 177.807 176.519 -0.123 0.000 1.058 383 W CA 0.541 57.719 57.345 -0.279 0.000 1.633 383 W CB -0.305 28.830 29.460 -0.542 0.000 1.067 383 W HN 0.385 nan 8.180 nan 0.000 0.554 384 G N 2.403 111.264 108.800 0.101 0.000 2.225 384 G HA2 -0.318 3.656 3.960 0.023 0.000 0.267 384 G HA3 -0.318 3.656 3.960 0.023 0.000 0.267 384 G C 0.063 175.021 174.900 0.097 0.000 1.024 384 G CA 0.842 45.992 45.100 0.084 0.000 0.784 384 G HN 0.276 nan 8.290 nan 0.000 0.507 385 K N -1.200 119.264 120.400 0.106 0.000 2.555 385 K HA 0.653 4.987 4.320 0.023 0.000 0.279 385 K C -0.315 176.302 176.600 0.029 0.000 0.986 385 K CA -0.325 55.997 56.287 0.058 0.000 0.880 385 K CB 1.730 34.251 32.500 0.035 0.000 1.474 385 K HN 0.340 nan 8.250 nan 0.000 0.433 386 T N -0.446 114.098 114.554 -0.016 0.000 2.855 386 T HA 0.571 4.935 4.350 0.023 0.000 0.281 386 T C -2.699 171.879 174.700 -0.204 0.000 1.007 386 T CA -2.034 60.034 62.100 -0.054 0.000 1.009 386 T CB 1.397 70.286 68.868 0.034 0.000 0.983 386 T HN 0.103 nan 8.240 nan 0.000 0.455 387 P HA 0.304 nan 4.420 nan 0.000 0.275 387 P C -0.583 176.290 177.300 -0.710 0.000 1.228 387 P CA -0.651 62.074 63.100 -0.626 0.000 0.786 387 P CB 0.444 31.651 31.700 -0.821 0.000 0.927 388 K N 1.923 122.024 120.400 -0.497 0.000 2.326 388 K HA 0.319 4.653 4.320 0.023 0.000 0.275 388 K C -0.394 175.932 176.600 -0.458 0.000 1.018 388 K CA 0.051 56.147 56.287 -0.317 0.000 0.962 388 K CB 0.204 32.580 32.500 -0.207 0.000 0.953 388 K HN 0.311 nan 8.250 nan 0.000 0.475 389 F N 1.270 121.170 119.950 -0.084 0.000 2.458 389 F HA 0.340 4.879 4.527 0.021 0.000 0.330 389 F C 0.384 176.207 175.800 0.038 0.000 1.082 389 F CA -0.693 57.274 58.000 -0.055 0.000 0.995 389 F CB 1.555 40.498 39.000 -0.096 0.000 1.170 389 F HN 0.177 nan 8.300 nan 0.000 0.478 390 K N 4.014 124.547 120.400 0.222 0.000 2.507 390 K HA 0.569 4.903 4.320 0.023 0.000 0.253 390 K C -1.440 175.291 176.600 0.217 0.000 0.969 390 K CA -0.364 56.040 56.287 0.194 0.000 0.908 390 K CB 1.443 34.008 32.500 0.108 0.000 1.127 390 K HN 0.493 nan 8.250 nan 0.000 0.437 391 L N 4.387 125.784 121.223 0.290 0.000 2.346 391 L HA 0.459 4.813 4.340 0.023 0.000 0.276 391 L C -1.953 175.098 176.870 0.301 0.000 1.006 391 L CA -2.159 52.779 54.840 0.164 0.000 0.817 391 L CB 2.027 43.984 42.059 -0.170 0.000 1.272 391 L HN 0.407 nan 8.230 nan 0.000 0.421 392 P HA 0.152 nan 4.420 nan 0.000 0.228 392 P C -0.592 176.886 177.300 0.297 0.000 1.748 392 P CA 0.444 63.734 63.100 0.316 0.000 0.909 392 P CB 0.151 31.978 31.700 0.212 0.000 1.882 393 I N -0.886 119.873 120.570 0.315 0.000 2.644 393 I HA 0.232 4.416 4.170 0.023 0.000 0.291 393 I C -0.662 175.405 176.117 -0.084 0.000 1.180 393 I CA -0.962 60.361 61.300 0.040 0.000 1.040 393 I CB 2.690 40.629 38.000 -0.103 0.000 1.255 393 I HN -0.154 nan 8.210 nan 0.000 0.422 394 Q N 5.615 125.174 119.800 -0.401 0.000 2.364 394 Q HA 0.125 4.479 4.340 0.023 0.000 0.267 394 Q C 0.591 176.628 176.000 0.061 0.000 0.999 394 Q CA -0.191 55.272 55.803 -0.567 0.000 0.886 394 Q CB 1.135 29.592 28.738 -0.468 0.000 1.243 394 Q HN 0.510 nan 8.270 nan 0.000 0.415 395 K N 1.958 122.437 120.400 0.131 0.000 2.360 395 K HA -0.183 4.151 4.320 0.023 0.000 0.201 395 K C 1.187 177.984 176.600 0.330 0.000 1.046 395 K CA 1.130 57.625 56.287 0.346 0.000 0.945 395 K CB 0.285 32.805 32.500 0.034 0.000 0.750 395 K HN 0.500 nan 8.250 nan 0.000 0.464 396 E N -0.260 120.032 120.200 0.154 0.000 2.170 396 E HA -0.032 4.332 4.350 0.023 0.000 0.191 396 E C 1.618 178.298 176.600 0.132 0.000 0.981 396 E CA 1.039 57.509 56.400 0.117 0.000 0.830 396 E CB 0.024 29.746 29.700 0.037 0.000 0.775 396 E HN 0.165 nan 8.360 nan 0.000 0.470 397 T N 0.165 114.795 114.554 0.127 0.000 2.867 397 T HA -0.133 4.231 4.350 0.023 0.000 0.268 397 T C 1.418 176.267 174.700 0.248 0.000 1.057 397 T CA 0.969 63.138 62.100 0.115 0.000 1.136 397 T CB -0.324 68.563 68.868 0.031 0.000 0.874 397 T HN 0.416 nan 8.240 nan 0.000 0.466 398 W N 1.992 123.407 121.300 0.191 0.000 2.443 398 W HA -0.053 4.619 4.660 0.020 0.000 0.296 398 W C 2.020 178.845 176.519 0.511 0.000 1.202 398 W CA 1.108 58.650 57.345 0.327 0.000 1.312 398 W CB -0.047 29.634 29.460 0.368 0.000 1.120 398 W HN 0.240 nan 8.180 nan 0.000 0.536 399 E N 0.360 120.723 120.200 0.272 0.000 2.047 399 E HA -0.173 4.191 4.350 0.023 0.000 0.191 399 E C 2.141 178.615 176.600 -0.210 0.000 0.987 399 E CA 2.818 59.242 56.400 0.039 0.000 0.799 399 E CB -0.567 29.217 29.700 0.140 0.000 0.752 399 E HN -0.008 nan 8.360 nan 0.000 0.449 400 T N -0.373 114.148 114.554 -0.055 0.000 2.833 400 T HA -0.157 4.207 4.350 0.023 0.000 0.269 400 T C 1.167 175.822 174.700 -0.074 0.000 1.054 400 T CA 1.368 63.424 62.100 -0.074 0.000 1.135 400 T CB -0.403 68.469 68.868 0.007 0.000 0.869 400 T HN 0.406 nan 8.240 nan 0.000 0.466 401 W N 0.589 121.765 121.300 -0.207 0.000 2.519 401 W HA 0.064 4.741 4.660 0.029 0.000 0.313 401 W C 2.175 178.514 176.519 -0.300 0.000 1.156 401 W CA 0.565 57.785 57.345 -0.210 0.000 1.394 401 W CB -0.774 28.588 29.460 -0.164 0.000 1.154 401 W HN 0.329 nan 8.180 nan 0.000 0.498 402 W N 1.413 122.385 121.300 -0.546 0.000 2.321 402 W HA -0.231 4.441 4.660 0.020 0.000 0.306 402 W C 2.091 178.248 176.519 -0.602 0.000 1.217 402 W CA 2.912 59.716 57.345 -0.901 0.000 1.257 402 W CB -1.389 27.268 29.460 -1.338 0.000 1.145 402 W HN -0.141 nan 8.180 nan 0.000 0.509 403 T N 0.134 113.808 114.554 -1.466 0.000 2.946 403 T HA -0.197 4.166 4.350 0.023 0.000 0.271 403 T C 1.090 175.388 174.700 -0.670 0.000 1.104 403 T CA 1.992 63.294 62.100 -1.329 0.000 1.114 403 T CB -0.247 67.934 68.868 -1.145 0.000 0.867 403 T HN 0.232 nan 8.240 nan 0.000 0.513 404 E N -1.173 118.707 120.200 -0.533 0.000 2.572 404 E HA 0.258 4.622 4.350 0.023 0.000 0.220 404 E C -0.515 175.914 176.600 -0.284 0.000 0.945 404 E CA -0.338 55.862 56.400 -0.332 0.000 1.070 404 E CB 0.235 29.795 29.700 -0.234 0.000 1.090 404 E HN 0.412 nan 8.360 nan 0.000 0.506 405 Y N 1.371 121.287 120.300 -0.640 0.000 2.597 405 Y HA -0.096 4.469 4.550 0.026 0.000 0.336 405 Y C 1.247 176.908 175.900 -0.399 0.000 1.216 405 Y CA -0.170 57.535 58.100 -0.659 0.000 1.463 405 Y CB 0.409 38.150 38.460 -1.198 0.000 1.303 405 Y HN 0.228 nan 8.280 nan 0.000 0.576 406 W N 3.994 124.880 121.300 -0.690 0.000 2.468 406 W HA -0.051 4.623 4.660 0.024 0.000 0.262 406 W C -0.451 175.849 176.519 -0.365 0.000 1.241 406 W CA 0.319 57.380 57.345 -0.473 0.000 1.232 406 W CB -0.186 28.989 29.460 -0.474 0.000 1.124 406 W HN 0.527 nan 8.180 nan 0.000 0.597 407 Q N 1.104 120.157 119.800 -1.245 0.000 2.309 407 Q HA 0.536 4.890 4.340 0.023 0.000 0.264 407 Q C -0.387 175.401 176.000 -0.352 0.000 1.008 407 Q CA -0.529 54.670 55.803 -1.007 0.000 0.853 407 Q CB 2.223 30.013 28.738 -1.580 0.000 1.314 407 Q HN 0.020 nan 8.270 nan 0.000 0.448 408 A N 2.211 124.922 122.820 -0.183 0.000 2.440 408 A HA 0.460 4.794 4.320 0.023 0.000 0.251 408 A C -0.164 177.428 177.584 0.013 0.000 1.089 408 A CA 0.347 52.362 52.037 -0.037 0.000 0.779 408 A CB 0.810 19.799 19.000 -0.018 0.000 1.022 408 A HN 0.648 nan 8.150 nan 0.000 0.492 409 T N 0.985 115.611 114.554 0.120 0.000 2.840 409 T HA 0.556 4.920 4.350 0.023 0.000 0.317 409 T C -2.026 172.876 174.700 0.338 0.000 1.401 409 T CA -0.255 61.975 62.100 0.216 0.000 1.028 409 T CB 0.799 69.841 68.868 0.291 0.000 1.317 409 T HN 1.178 nan 8.240 nan 0.000 0.495 410 W N 3.290 124.641 121.300 0.085 0.000 3.059 410 W HA 0.753 5.429 4.660 0.026 0.000 0.329 410 W C -2.530 173.869 176.519 -0.200 0.000 1.246 410 W CA -0.997 56.347 57.345 -0.001 0.000 1.190 410 W CB 0.989 30.398 29.460 -0.085 0.000 1.423 410 W HN 0.702 nan 8.180 nan 0.000 0.571 411 I N 4.785 124.738 120.570 -1.028 0.000 2.534 411 I HA 0.290 4.474 4.170 0.023 0.000 0.288 411 I C -2.043 173.060 176.117 -1.691 0.000 1.077 411 I CA -2.030 58.476 61.300 -1.324 0.000 1.051 411 I CB 2.280 39.300 38.000 -1.633 0.000 1.234 411 I HN 0.071 nan 8.210 nan 0.000 0.425 412 P HA 0.001 nan 4.420 nan 0.000 0.288 412 P C -0.461 176.600 177.300 -0.398 0.000 1.291 412 P CA -0.471 61.941 63.100 -1.147 0.000 0.766 412 P CB 0.374 31.775 31.700 -0.498 0.000 1.242 413 E N 1.056 121.179 120.200 -0.128 0.000 2.729 413 E HA -0.062 4.302 4.350 0.023 0.000 0.246 413 E C -0.879 175.803 176.600 0.136 0.000 0.984 413 E CA 0.307 56.704 56.400 -0.006 0.000 0.951 413 E CB -0.048 29.649 29.700 -0.005 0.000 0.914 413 E HN 0.347 nan 8.360 nan 0.000 0.509 414 W N 3.803 125.027 121.300 -0.126 0.000 3.047 414 W HA 0.631 5.301 4.660 0.017 0.000 0.341 414 W C -1.368 175.117 176.519 -0.057 0.000 1.225 414 W CA -1.062 56.238 57.345 -0.075 0.000 1.150 414 W CB 0.667 30.000 29.460 -0.212 0.000 1.470 414 W HN 0.530 nan 8.180 nan 0.000 0.578 415 E N 1.291 121.565 120.200 0.123 0.000 2.356 415 E HA 0.413 4.777 4.350 0.023 0.000 0.275 415 E C -2.084 174.658 176.600 0.236 0.000 0.904 415 E CA -0.737 55.612 56.400 -0.085 0.000 0.757 415 E CB 2.863 32.532 29.700 -0.051 0.000 1.232 415 E HN 0.255 nan 8.360 nan 0.000 0.442 416 F N 4.031 123.972 119.950 -0.015 0.000 2.443 416 F HA 0.475 5.005 4.527 0.005 0.000 0.353 416 F C -1.086 174.779 175.800 0.108 0.000 1.101 416 F CA -0.437 57.665 58.000 0.170 0.000 1.226 416 F CB 1.285 40.353 39.000 0.113 0.000 1.140 416 F HN 0.180 nan 8.300 nan 0.000 0.557 417 V N 7.269 126.868 119.914 -0.525 0.000 2.623 417 V HA 0.333 4.467 4.120 0.023 0.000 0.304 417 V C -1.117 174.523 176.094 -0.757 0.000 1.054 417 V CA -0.806 61.145 62.300 -0.582 0.000 0.882 417 V CB 1.522 33.251 31.823 -0.157 0.000 1.002 417 V HN 0.825 nan 8.190 nan 0.000 0.424 418 N N 4.244 122.481 118.700 -0.771 0.000 2.555 418 N HA 0.320 5.074 4.740 0.023 0.000 0.244 418 N C -0.617 174.835 175.510 -0.096 0.000 1.114 418 N CA 0.159 53.011 53.050 -0.330 0.000 0.963 418 N CB 0.560 38.945 38.487 -0.170 0.000 1.276 418 N HN 0.724 nan 8.380 nan 0.000 0.510 419 T N 4.745 119.295 114.554 -0.008 0.000 3.209 419 T HA 0.294 4.658 4.350 0.023 0.000 0.366 419 T C -2.558 172.174 174.700 0.054 0.000 1.293 419 T CA -0.893 61.218 62.100 0.018 0.000 1.417 419 T CB 1.196 70.074 68.868 0.018 0.000 1.013 419 T HN 0.318 nan 8.240 nan 0.000 0.572 420 P HA 0.054 nan 4.420 nan 0.000 0.266 420 P C -2.261 175.060 177.300 0.036 0.000 1.180 420 P CA -0.702 62.429 63.100 0.051 0.000 0.765 420 P CB -0.014 31.709 31.700 0.039 0.000 0.806 421 P HA 0.154 nan 4.420 nan 0.000 0.281 421 P C -0.638 176.687 177.300 0.042 0.000 1.252 421 P CA 0.051 63.167 63.100 0.026 0.000 0.778 421 P CB 0.682 32.390 31.700 0.013 0.000 0.895 422 L N 3.289 124.540 121.223 0.047 0.000 2.397 422 L HA 0.205 4.559 4.340 0.023 0.000 0.271 422 L C 1.185 178.043 176.870 -0.019 0.000 1.148 422 L CA -0.849 54.034 54.840 0.072 0.000 0.825 422 L CB 1.098 43.209 42.059 0.087 0.000 1.117 422 L HN 0.282 nan 8.230 nan 0.000 0.456 423 V N 2.128 122.046 119.914 0.006 0.000 2.649 423 V HA 0.499 4.633 4.120 0.023 0.000 0.292 423 V C -0.127 175.865 176.094 -0.170 0.000 1.055 423 V CA -0.336 61.930 62.300 -0.056 0.000 1.023 423 V CB 1.196 33.067 31.823 0.080 0.000 0.992 423 V HN 0.986 nan 8.190 nan 0.000 0.480 424 K N 4.232 124.433 120.400 -0.332 0.000 2.507 424 K HA 0.638 4.972 4.320 0.023 0.000 0.284 424 K C -1.484 174.846 176.600 -0.451 0.000 1.038 424 K CA -1.162 54.903 56.287 -0.370 0.000 0.903 424 K CB 1.820 34.070 32.500 -0.417 0.000 1.531 424 K HN 0.580 nan 8.250 nan 0.000 0.430 425 L N 2.421 123.462 121.223 -0.304 0.000 2.268 425 L HA 0.251 4.605 4.340 0.023 0.000 0.289 425 L C 0.149 176.925 176.870 -0.157 0.000 1.064 425 L CA -0.676 54.050 54.840 -0.191 0.000 0.824 425 L CB 0.149 42.166 42.059 -0.071 0.000 1.202 425 L HN 0.704 nan 8.230 nan 0.000 0.433 426 W N 3.157 124.412 121.300 -0.074 0.000 2.364 426 W HA -0.159 4.517 4.660 0.027 0.000 0.281 426 W C 0.451 177.051 176.519 0.134 0.000 1.219 426 W CA 0.528 57.889 57.345 0.026 0.000 1.220 426 W CB -0.191 29.310 29.460 0.068 0.000 1.127 426 W HN 0.525 nan 8.180 nan 0.000 0.556 427 Y N -3.267 117.193 120.300 0.266 0.000 2.677 427 Y HA 0.559 5.122 4.550 0.022 0.000 0.334 427 Y C -1.301 174.696 175.900 0.162 0.000 1.196 427 Y CA -2.447 55.762 58.100 0.182 0.000 1.059 427 Y CB 0.445 39.008 38.460 0.171 0.000 1.315 427 Y HN -0.157 nan 8.280 nan 0.000 0.455 428 Q N 2.514 122.513 119.800 0.332 0.000 2.295 428 Q HA 0.512 4.866 4.340 0.023 0.000 0.259 428 Q C -1.374 174.816 176.000 0.317 0.000 0.966 428 Q CA -0.708 55.236 55.803 0.234 0.000 0.763 428 Q CB 2.662 31.482 28.738 0.136 0.000 1.283 428 Q HN 0.716 nan 8.270 nan 0.000 0.445 429 L N 2.245 123.685 121.223 0.361 0.000 2.483 429 L HA 0.048 4.402 4.340 0.023 0.000 0.276 429 L C 0.821 177.830 176.870 0.232 0.000 1.213 429 L CA -0.044 54.963 54.840 0.279 0.000 0.843 429 L CB 0.257 42.461 42.059 0.241 0.000 1.107 429 L HN 0.461 nan 8.230 nan 0.000 0.487 430 E N 1.923 122.274 120.200 0.252 0.000 2.418 430 E HA -0.074 4.290 4.350 0.023 0.000 0.261 430 E C 0.427 177.188 176.600 0.268 0.000 1.070 430 E CA 0.081 56.617 56.400 0.227 0.000 0.931 430 E CB 0.684 30.497 29.700 0.188 0.000 0.954 430 E HN 0.320 nan 8.360 nan 0.000 0.439 431 K N 0.638 121.117 120.400 0.132 0.000 2.243 431 K HA 0.021 4.355 4.320 0.023 0.000 0.201 431 K C 0.101 176.735 176.600 0.058 0.000 1.051 431 K CA 0.915 57.270 56.287 0.113 0.000 0.970 431 K CB 0.502 33.030 32.500 0.046 0.000 0.755 431 K HN 0.289 nan 8.250 nan 0.000 0.465 432 E N -0.636 119.463 120.200 -0.168 0.000 2.408 432 E HA 0.312 4.676 4.350 0.023 0.000 0.275 432 E C -2.748 173.281 176.600 -0.952 0.000 0.935 432 E CA -2.503 53.624 56.400 -0.456 0.000 0.775 432 E CB 1.456 31.028 29.700 -0.215 0.000 1.277 432 E HN -0.251 nan 8.360 nan 0.000 0.455 433 P HA 0.048 nan 4.420 nan 0.000 0.265 433 P C -0.293 176.805 177.300 -0.337 0.000 1.187 433 P CA 0.431 63.051 63.100 -0.800 0.000 0.766 433 P CB 0.286 31.790 31.700 -0.327 0.000 0.820 434 I N 2.641 123.115 120.570 -0.160 0.000 2.337 434 I HA 0.076 4.260 4.170 0.023 0.000 0.291 434 I C 0.326 176.423 176.117 -0.033 0.000 1.046 434 I CA -0.589 60.673 61.300 -0.062 0.000 1.324 434 I CB 0.631 38.634 38.000 0.005 0.000 1.409 434 I HN 0.030 nan 8.210 nan 0.000 0.494 435 V N 6.951 126.844 119.914 -0.035 0.000 2.637 435 V HA 0.368 4.502 4.120 0.023 0.000 0.296 435 V C 1.145 177.240 176.094 0.001 0.000 1.046 435 V CA 1.388 63.679 62.300 -0.015 0.000 1.066 435 V CB 0.531 32.343 31.823 -0.018 0.000 0.968 435 V HN 1.154 nan 8.190 nan 0.000 0.483 436 G N 4.126 112.932 108.800 0.010 0.000 4.391 436 G HA2 -0.137 3.837 3.960 0.023 0.000 0.210 436 G HA3 -0.137 3.837 3.960 0.023 0.000 0.210 436 G C 0.675 175.591 174.900 0.027 0.000 1.547 436 G CA 0.026 45.136 45.100 0.017 0.000 1.103 436 G HN 1.712 nan 8.290 nan 0.000 0.637 437 A N 1.399 124.238 122.820 0.033 0.000 2.613 437 A HA 0.390 4.724 4.320 0.023 0.000 0.230 437 A C 0.614 178.239 177.584 0.069 0.000 1.051 437 A CA 1.569 53.637 52.037 0.052 0.000 0.754 437 A CB -0.056 18.976 19.000 0.053 0.000 0.979 437 A HN 1.061 nan 8.150 nan 0.000 0.510 438 E N 0.377 120.637 120.200 0.100 0.000 2.383 438 E HA 0.298 4.662 4.350 0.023 0.000 0.264 438 E C -0.591 176.109 176.600 0.166 0.000 1.050 438 E CA -0.039 56.426 56.400 0.108 0.000 0.896 438 E CB 0.513 30.291 29.700 0.130 0.000 0.982 438 E HN 0.601 nan 8.360 nan 0.000 0.424 439 T N 3.992 118.596 114.554 0.084 0.000 2.779 439 T HA 0.383 4.747 4.350 0.023 0.000 0.280 439 T C -1.039 173.676 174.700 0.024 0.000 0.987 439 T CA -0.420 61.726 62.100 0.076 0.000 0.966 439 T CB 0.180 69.050 68.868 0.003 0.000 0.933 439 T HN 0.227 nan 8.240 nan 0.000 0.442 440 F N 2.397 122.238 119.950 -0.180 0.000 2.411 440 F HA 0.435 4.977 4.527 0.025 0.000 0.352 440 F C -0.299 175.396 175.800 -0.175 0.000 1.123 440 F CA -1.359 56.556 58.000 -0.142 0.000 1.044 440 F CB 0.914 39.758 39.000 -0.259 0.000 1.135 440 F HN 0.527 nan 8.300 nan 0.000 0.461 441 Y N 3.367 123.761 120.300 0.157 0.000 2.454 441 Y HA 0.473 5.037 4.550 0.024 0.000 0.345 441 Y C 0.157 176.162 175.900 0.174 0.000 0.970 441 Y CA -0.925 57.245 58.100 0.117 0.000 1.204 441 Y CB 0.937 39.434 38.460 0.061 0.000 1.122 441 Y HN 0.392 nan 8.280 nan 0.000 0.514 442 V N 0.223 120.276 119.914 0.232 0.000 2.713 442 V HA 0.687 4.821 4.120 0.023 0.000 0.307 442 V C -0.563 175.626 176.094 0.158 0.000 1.052 442 V CA -0.554 61.883 62.300 0.229 0.000 0.967 442 V CB 2.167 34.093 31.823 0.172 0.000 1.019 442 V HN 0.652 nan 8.190 nan 0.000 0.459 443 D N 1.086 121.572 120.400 0.143 0.000 2.803 443 D HA 0.620 5.274 4.640 0.023 0.000 0.218 443 D C -0.791 175.558 176.300 0.081 0.000 1.245 443 D CA -0.010 54.048 54.000 0.097 0.000 0.821 443 D CB 2.441 43.292 40.800 0.084 0.000 1.626 443 D HN 1.170 nan 8.370 nan 0.000 0.487 444 G N 0.093 108.933 108.800 0.066 0.000 2.682 444 G HA2 0.739 4.713 3.960 0.023 0.000 0.300 444 G HA3 0.739 4.713 3.960 0.023 0.000 0.300 444 G C -1.605 173.325 174.900 0.048 0.000 1.391 444 G CA -0.468 44.664 45.100 0.054 0.000 0.990 444 G HN 0.463 nan 8.290 nan 0.000 0.501 445 A N 0.191 123.035 122.820 0.039 0.000 2.488 445 A HA 0.992 5.326 4.320 0.023 0.000 0.298 445 A C -0.327 177.274 177.584 0.028 0.000 1.044 445 A CA 0.009 52.069 52.037 0.038 0.000 0.693 445 A CB 1.643 20.665 19.000 0.038 0.000 1.272 445 A HN 2.220 nan 8.150 nan 0.000 0.402 446 A N 1.636 124.472 122.820 0.027 0.000 2.469 446 A HA 0.778 5.112 4.320 0.023 0.000 0.299 446 A C -0.762 176.833 177.584 0.018 0.000 1.098 446 A CA -0.732 51.317 52.037 0.019 0.000 0.737 446 A CB 1.226 20.236 19.000 0.016 0.000 1.312 446 A HN 0.813 nan 8.150 nan 0.000 0.414 447 N N 0.831 119.539 118.700 0.013 0.000 2.437 447 N HA 0.107 4.861 4.740 0.023 0.000 0.243 447 N C 0.649 176.166 175.510 0.012 0.000 1.041 447 N CA -0.444 52.613 53.050 0.011 0.000 0.940 447 N CB 0.752 39.243 38.487 0.008 0.000 1.133 447 N HN 0.557 nan 8.380 nan 0.000 0.506 448 R N 2.493 123.001 120.500 0.014 0.000 2.211 448 R HA -0.110 4.244 4.340 0.023 0.000 0.240 448 R C 0.851 177.158 176.300 0.011 0.000 1.144 448 R CA 1.213 57.321 56.100 0.014 0.000 0.992 448 R CB 0.141 30.452 30.300 0.017 0.000 0.869 448 R HN 0.717 nan 8.270 nan 0.000 0.462 449 E N -1.018 119.188 120.200 0.009 0.000 2.127 449 E HA -0.046 4.318 4.350 0.023 0.000 0.191 449 E C 1.629 178.232 176.600 0.006 0.000 0.964 449 E CA 1.391 57.795 56.400 0.007 0.000 0.832 449 E CB 0.059 29.762 29.700 0.007 0.000 0.790 449 E HN 0.390 nan 8.360 nan 0.000 0.465 450 T N -1.074 113.483 114.554 0.006 0.000 3.081 450 T HA 0.075 4.439 4.350 0.023 0.000 0.255 450 T C 0.710 175.413 174.700 0.005 0.000 1.113 450 T CA -0.034 62.069 62.100 0.004 0.000 1.082 450 T CB -0.182 68.688 68.868 0.004 0.000 0.939 450 T HN 0.014 nan 8.240 nan 0.000 0.506 451 K N 0.746 121.150 120.400 0.006 0.000 3.012 451 K HA -0.116 4.218 4.320 0.023 0.000 0.259 451 K C -0.611 175.992 176.600 0.005 0.000 0.989 451 K CA 0.070 56.361 56.287 0.005 0.000 0.728 451 K CB -1.404 31.099 32.500 0.004 0.000 1.260 451 K HN 0.337 nan 8.250 nan 0.000 0.480 452 L N 0.434 121.660 121.223 0.006 0.000 2.341 452 L HA 0.717 5.071 4.340 0.023 0.000 0.278 452 L C 0.614 177.489 176.870 0.007 0.000 1.005 452 L CA 0.254 55.097 54.840 0.005 0.000 0.818 452 L CB 1.546 43.607 42.059 0.004 0.000 1.259 452 L HN 0.314 nan 8.230 nan 0.000 0.418 453 G N 3.955 112.760 108.800 0.008 0.000 2.663 453 G HA2 0.599 4.573 3.960 0.023 0.000 0.299 453 G HA3 0.599 4.573 3.960 0.023 0.000 0.299 453 G C -1.572 173.335 174.900 0.011 0.000 1.372 453 G CA -0.497 44.609 45.100 0.011 0.000 0.781 453 G HN 0.443 nan 8.290 nan 0.000 0.491 454 K N -1.198 119.210 120.400 0.014 0.000 2.444 454 K HA 0.807 5.141 4.320 0.023 0.000 0.252 454 K C -1.117 175.497 176.600 0.023 0.000 0.993 454 K CA -0.753 55.542 56.287 0.013 0.000 0.847 454 K CB 2.748 35.251 32.500 0.007 0.000 1.340 454 K HN 0.916 nan 8.250 nan 0.000 0.446 455 A N 0.509 123.343 122.820 0.024 0.000 2.488 455 A HA 0.820 5.154 4.320 0.023 0.000 0.295 455 A C -0.893 176.713 177.584 0.036 0.000 1.045 455 A CA -0.207 51.856 52.037 0.043 0.000 0.703 455 A CB 1.819 20.853 19.000 0.056 0.000 1.271 455 A HN 0.778 nan 8.150 nan 0.000 0.400 456 G N 0.008 108.844 108.800 0.059 0.000 2.490 456 G HA2 0.770 4.744 3.960 0.023 0.000 0.308 456 G HA3 0.770 4.744 3.960 0.023 0.000 0.308 456 G C -1.387 173.597 174.900 0.140 0.000 1.286 456 G CA 0.315 45.424 45.100 0.015 0.000 0.825 456 G HN 2.128 nan 8.290 nan 0.000 0.479 457 Y N -2.672 117.687 120.300 0.099 0.000 2.725 457 Y HA 0.811 5.375 4.550 0.024 0.000 0.333 457 Y C -1.194 174.749 175.900 0.072 0.000 1.242 457 Y CA -1.702 56.476 58.100 0.131 0.000 1.059 457 Y CB 1.310 39.924 38.460 0.257 0.000 1.306 457 Y HN 0.782 nan 8.280 nan 0.000 0.454 458 V N 1.227 121.367 119.914 0.377 0.000 2.777 458 V HA 0.692 4.826 4.120 0.023 0.000 0.306 458 V C -0.490 175.712 176.094 0.180 0.000 1.112 458 V CA -0.206 62.213 62.300 0.198 0.000 0.917 458 V CB 1.527 33.398 31.823 0.080 0.000 1.018 458 V HN 1.154 nan 8.190 nan 0.000 0.426 459 T N -0.432 114.128 114.554 0.010 0.000 2.932 459 T HA 0.315 4.679 4.350 0.023 0.000 0.289 459 T C 1.124 175.805 174.700 -0.032 0.000 1.039 459 T CA -0.267 61.748 62.100 -0.142 0.000 1.024 459 T CB 1.600 70.072 68.868 -0.661 0.000 1.090 459 T HN 0.737 nan 8.240 nan 0.000 0.496 460 N N 2.231 120.950 118.700 0.033 0.000 2.334 460 N HA -0.207 4.547 4.740 0.023 0.000 0.187 460 N C 1.335 176.839 175.510 -0.009 0.000 1.016 460 N CA 1.047 54.123 53.050 0.043 0.000 0.879 460 N CB -0.388 38.150 38.487 0.085 0.000 0.965 460 N HN 0.701 nan 8.380 nan 0.000 0.438 461 R N -0.751 119.720 120.500 -0.049 0.000 2.275 461 R HA 0.121 4.475 4.340 0.023 0.000 0.199 461 R C 1.246 177.524 176.300 -0.038 0.000 0.989 461 R CA 0.634 56.708 56.100 -0.043 0.000 1.016 461 R CB 0.143 30.410 30.300 -0.055 0.000 0.918 461 R HN 0.521 nan 8.270 nan 0.000 0.473 462 G N 0.862 109.636 108.800 -0.043 0.000 2.339 462 G HA2 -0.273 3.701 3.960 0.023 0.000 0.209 462 G HA3 -0.273 3.701 3.960 0.023 0.000 0.209 462 G C 0.185 175.074 174.900 -0.019 0.000 1.015 462 G CA -0.259 44.825 45.100 -0.027 0.000 0.635 462 G HN 0.286 nan 8.290 nan 0.000 0.499 463 R N 1.806 122.295 120.500 -0.019 0.000 2.698 463 R HA 0.403 4.757 4.340 0.023 0.000 0.266 463 R C 0.409 176.761 176.300 0.087 0.000 1.026 463 R CA 1.371 57.498 56.100 0.044 0.000 1.102 463 R CB 0.048 30.390 30.300 0.069 0.000 0.978 463 R HN 0.689 nan 8.270 nan 0.000 0.436 464 Q N 1.787 121.588 119.800 0.002 0.000 2.630 464 Q HA 0.495 4.849 4.340 0.023 0.000 0.295 464 Q C -1.757 173.947 176.000 -0.493 0.000 0.944 464 Q CA -1.248 54.406 55.803 -0.249 0.000 0.766 464 Q CB 2.058 30.715 28.738 -0.135 0.000 1.471 464 Q HN 0.569 nan 8.270 nan 0.000 0.416 465 K N 0.171 120.167 120.400 -0.673 0.000 2.639 465 K HA 0.578 4.912 4.320 0.023 0.000 0.279 465 K C -2.242 174.155 176.600 -0.339 0.000 0.976 465 K CA -0.573 55.424 56.287 -0.483 0.000 0.861 465 K CB 2.492 34.658 32.500 -0.557 0.000 1.436 465 K HN 0.493 nan 8.250 nan 0.000 0.400 466 V N 2.242 122.050 119.914 -0.176 0.000 2.932 466 V HA 0.576 4.710 4.120 0.023 0.000 0.307 466 V C -1.283 174.776 176.094 -0.058 0.000 1.147 466 V CA -0.798 61.444 62.300 -0.096 0.000 0.951 466 V CB 2.157 33.938 31.823 -0.070 0.000 1.031 466 V HN 0.549 nan 8.190 nan 0.000 0.426 467 V N 2.410 122.308 119.914 -0.027 0.000 2.760 467 V HA 0.534 4.668 4.120 0.023 0.000 0.309 467 V C -0.100 175.993 176.094 -0.000 0.000 1.077 467 V CA -0.387 61.907 62.300 -0.009 0.000 0.910 467 V CB 2.675 34.502 31.823 0.007 0.000 1.008 467 V HN 0.930 nan 8.190 nan 0.000 0.424 468 T N 6.284 120.838 114.554 -0.000 0.000 2.837 468 T HA 0.718 5.082 4.350 0.023 0.000 0.285 468 T C -0.487 174.218 174.700 0.007 0.000 0.984 468 T CA -0.153 61.949 62.100 0.003 0.000 1.049 468 T CB 0.567 69.434 68.868 -0.001 0.000 0.947 468 T HN 0.372 nan 8.240 nan 0.000 0.472 469 L N 2.949 124.178 121.223 0.009 0.000 2.370 469 L HA 0.720 5.074 4.340 0.023 0.000 0.266 469 L C 0.391 177.265 176.870 0.007 0.000 1.002 469 L CA -1.098 53.748 54.840 0.010 0.000 0.818 469 L CB 2.262 44.329 42.059 0.013 0.000 1.325 469 L HN 0.663 nan 8.230 nan 0.000 0.418 470 T N -3.031 111.526 114.554 0.006 0.000 2.887 470 T HA 0.435 4.799 4.350 0.023 0.000 0.288 470 T C -0.090 174.612 174.700 0.003 0.000 1.021 470 T CA -0.499 61.603 62.100 0.004 0.000 1.000 470 T CB 1.755 70.624 68.868 0.003 0.000 1.034 470 T HN 0.696 nan 8.240 nan 0.000 0.467 471 D N 0.060 120.462 120.400 0.002 0.000 2.746 471 D HA -0.161 4.493 4.640 0.023 0.000 0.236 471 D C 0.085 176.384 176.300 -0.001 0.000 1.129 471 D CA 1.656 55.657 54.000 0.001 0.000 0.691 471 D CB -1.116 39.684 40.800 0.000 0.000 1.077 471 D HN 0.876 nan 8.370 nan 0.000 0.432 472 T N -1.515 113.039 114.554 -0.000 0.000 2.864 472 T HA 0.827 5.191 4.350 0.023 0.000 0.276 472 T C 0.070 174.769 174.700 -0.002 0.000 1.006 472 T CA 0.547 62.645 62.100 -0.003 0.000 0.970 472 T CB 1.300 70.168 68.868 0.001 0.000 1.420 472 T HN 0.334 nan 8.240 nan 0.000 0.601 473 T N -1.209 113.343 114.554 -0.004 0.000 2.843 473 T HA 0.388 4.752 4.350 0.023 0.000 0.302 473 T C 0.746 175.448 174.700 0.004 0.000 1.232 473 T CA -0.782 61.318 62.100 0.000 0.000 1.009 473 T CB 1.156 70.022 68.868 -0.004 0.000 1.254 473 T HN 0.562 nan 8.240 nan 0.000 0.504 474 N N 0.216 118.924 118.700 0.013 0.000 2.120 474 N HA -0.205 4.549 4.740 0.023 0.000 0.188 474 N C 2.054 177.573 175.510 0.015 0.000 1.024 474 N CA 1.898 54.961 53.050 0.022 0.000 0.852 474 N CB -0.133 38.376 38.487 0.036 0.000 1.003 474 N HN 0.794 nan 8.380 nan 0.000 0.424 475 Q N 0.724 120.528 119.800 0.005 0.000 2.124 475 Q HA -0.137 4.217 4.340 0.023 0.000 0.202 475 Q C 1.545 177.508 176.000 -0.062 0.000 0.977 475 Q CA 1.392 57.183 55.803 -0.019 0.000 0.850 475 Q CB -0.122 28.603 28.738 -0.021 0.000 0.901 475 Q HN 0.209 nan 8.270 nan 0.000 0.429 476 K N 0.444 120.812 120.400 -0.053 0.000 2.097 476 K HA -0.101 4.233 4.320 0.023 0.000 0.205 476 K C 2.347 178.929 176.600 -0.030 0.000 1.050 476 K CA 1.791 58.041 56.287 -0.062 0.000 0.938 476 K CB -0.209 32.264 32.500 -0.045 0.000 0.718 476 K HN 0.601 nan 8.250 nan 0.000 0.442 477 T N -0.743 113.808 114.554 -0.005 0.000 2.770 477 T HA -0.108 4.255 4.350 0.023 0.000 0.263 477 T C 1.739 176.455 174.700 0.027 0.000 1.039 477 T CA 0.949 63.060 62.100 0.018 0.000 1.142 477 T CB -0.261 68.622 68.868 0.024 0.000 0.868 477 T HN 0.220 nan 8.240 nan 0.000 0.435 478 E N 1.283 121.496 120.200 0.021 0.000 2.097 478 E HA -0.074 4.290 4.350 0.023 0.000 0.196 478 E C 2.204 178.818 176.600 0.022 0.000 1.000 478 E CA 1.366 57.786 56.400 0.035 0.000 0.804 478 E CB -0.437 29.288 29.700 0.041 0.000 0.740 478 E HN 0.483 nan 8.360 nan 0.000 0.454 479 L N 0.298 121.505 121.223 -0.026 0.000 2.109 479 L HA -0.169 4.185 4.340 0.023 0.000 0.207 479 L C 2.620 179.495 176.870 0.009 0.000 1.086 479 L CA 0.832 55.637 54.840 -0.057 0.000 0.760 479 L CB -0.173 41.782 42.059 -0.174 0.000 0.910 479 L HN 0.115 nan 8.230 nan 0.000 0.437 480 Q N 0.485 120.306 119.800 0.035 0.000 2.230 480 Q HA -0.089 4.265 4.340 0.023 0.000 0.202 480 Q C 2.119 178.206 176.000 0.145 0.000 0.963 480 Q CA 1.517 57.390 55.803 0.118 0.000 0.866 480 Q CB -0.052 28.741 28.738 0.092 0.000 0.931 480 Q HN 0.400 nan 8.270 nan 0.000 0.452 481 A N 0.373 123.257 122.820 0.107 0.000 1.902 481 A HA -0.127 4.207 4.320 0.023 0.000 0.217 481 A C 2.068 179.726 177.584 0.124 0.000 1.181 481 A CA 1.474 53.591 52.037 0.134 0.000 0.623 481 A CB -0.670 18.401 19.000 0.118 0.000 0.818 481 A HN 0.477 nan 8.150 nan 0.000 0.443 482 I N -1.972 118.647 120.570 0.082 0.000 2.286 482 I HA -0.237 3.947 4.170 0.023 0.000 0.248 482 I C 2.463 178.608 176.117 0.046 0.000 1.115 482 I CA 1.401 62.721 61.300 0.034 0.000 1.392 482 I CB -0.387 37.627 38.000 0.024 0.000 1.065 482 I HN 0.483 nan 8.210 nan 0.000 0.418 483 Y N 1.730 121.997 120.300 -0.055 0.000 2.128 483 Y HA -0.227 4.336 4.550 0.022 0.000 0.284 483 Y C 2.272 178.137 175.900 -0.058 0.000 1.154 483 Y CA 1.506 59.569 58.100 -0.063 0.000 1.149 483 Y CB -0.534 37.901 38.460 -0.043 0.000 0.976 483 Y HN 0.041 nan 8.280 nan 0.000 0.505 484 L N -0.737 120.433 121.223 -0.088 0.000 2.093 484 L HA -0.184 4.170 4.340 0.023 0.000 0.208 484 L C 2.729 179.506 176.870 -0.154 0.000 1.085 484 L CA 1.016 55.796 54.840 -0.101 0.000 0.755 484 L CB -0.948 41.201 42.059 0.151 0.000 0.904 484 L HN 0.255 nan 8.230 nan 0.000 0.435 485 A N 0.329 123.000 122.820 -0.249 0.000 1.877 485 A HA -0.177 4.157 4.320 0.023 0.000 0.216 485 A C 2.250 179.322 177.584 -0.854 0.000 1.186 485 A CA 1.472 53.024 52.037 -0.809 0.000 0.620 485 A CB -0.665 17.943 19.000 -0.652 0.000 0.822 485 A HN 0.341 nan 8.150 nan 0.000 0.443 486 L N -0.925 120.015 121.223 -0.471 0.000 2.017 486 L HA -0.260 4.094 4.340 0.023 0.000 0.208 486 L C 2.975 179.662 176.870 -0.304 0.000 1.073 486 L CA 1.711 56.343 54.840 -0.346 0.000 0.745 486 L CB -0.734 41.219 42.059 -0.176 0.000 0.894 486 L HN 0.488 nan 8.230 nan 0.000 0.432 487 Q N -0.068 119.533 119.800 -0.332 0.000 2.030 487 Q HA -0.228 4.126 4.340 0.023 0.000 0.204 487 Q C 1.690 177.585 176.000 -0.175 0.000 0.986 487 Q CA 1.746 57.383 55.803 -0.275 0.000 0.843 487 Q CB -0.198 28.311 28.738 -0.381 0.000 0.904 487 Q HN 0.488 nan 8.270 nan 0.000 0.420 488 D N 0.486 120.790 120.400 -0.159 0.000 2.348 488 D HA -0.035 4.619 4.640 0.023 0.000 0.216 488 D C 0.761 177.065 176.300 0.007 0.000 0.970 488 D CA 0.529 54.519 54.000 -0.017 0.000 0.889 488 D CB -0.002 40.904 40.800 0.176 0.000 0.912 488 D HN 0.177 nan 8.370 nan 0.000 0.524 489 S N -0.705 114.892 115.700 -0.172 0.000 2.707 489 S HA 0.620 5.104 4.470 0.023 0.000 0.276 489 S C 0.867 175.447 174.600 -0.034 0.000 1.179 489 S CA -0.640 57.518 58.200 -0.069 0.000 0.992 489 S CB 1.715 64.699 63.200 -0.360 0.000 1.030 489 S HN 0.086 nan 8.310 nan 0.000 0.554 490 G N -0.426 108.384 108.800 0.017 0.000 2.504 490 G HA2 0.376 4.350 3.960 0.023 0.000 0.257 490 G HA3 0.376 4.350 3.960 0.023 0.000 0.257 490 G C 0.305 175.199 174.900 -0.010 0.000 1.451 490 G CA -0.652 44.454 45.100 0.011 0.000 1.059 490 G HN 0.516 nan 8.290 nan 0.000 0.550 491 L N -0.085 121.140 121.223 0.004 0.000 2.478 491 L HA 0.235 4.589 4.340 0.023 0.000 0.223 491 L C 1.036 177.912 176.870 0.008 0.000 1.140 491 L CA 0.817 55.660 54.840 0.005 0.000 0.842 491 L CB -0.964 41.105 42.059 0.016 0.000 0.953 491 L HN 0.456 nan 8.230 nan 0.000 0.452 492 E N -0.924 119.284 120.200 0.013 0.000 2.224 492 E HA 0.628 4.992 4.350 0.023 0.000 0.265 492 E C -1.229 175.385 176.600 0.023 0.000 0.878 492 E CA -0.374 56.040 56.400 0.023 0.000 0.759 492 E CB 2.682 32.401 29.700 0.032 0.000 1.164 492 E HN -0.196 nan 8.360 nan 0.000 0.414 493 V N 1.466 121.389 119.914 0.015 0.000 3.049 493 V HA 0.472 4.606 4.120 0.023 0.000 0.309 493 V C -0.677 175.447 176.094 0.050 0.000 1.148 493 V CA -1.205 61.100 62.300 0.009 0.000 0.990 493 V CB 2.347 34.086 31.823 -0.140 0.000 1.039 493 V HN 0.599 nan 8.190 nan 0.000 0.430 494 N N 2.187 120.940 118.700 0.087 0.000 2.354 494 N HA 0.709 5.463 4.740 0.023 0.000 0.287 494 N C -1.364 174.165 175.510 0.032 0.000 1.016 494 N CA -0.246 52.873 53.050 0.114 0.000 0.871 494 N CB 2.509 41.077 38.487 0.134 0.000 1.299 494 N HN 0.647 nan 8.380 nan 0.000 0.482 495 I N 1.456 122.000 120.570 -0.045 0.000 2.436 495 I HA 0.330 4.514 4.170 0.023 0.000 0.289 495 I C -0.111 175.927 176.117 -0.133 0.000 1.010 495 I CA -1.171 60.075 61.300 -0.090 0.000 1.098 495 I CB 2.282 40.211 38.000 -0.117 0.000 1.266 495 I HN 0.097 nan 8.210 nan 0.000 0.434 496 V N 4.397 124.201 119.914 -0.182 0.000 2.513 496 V HA 0.815 4.949 4.120 0.023 0.000 0.299 496 V C -0.655 175.392 176.094 -0.079 0.000 1.035 496 V CA 0.265 62.457 62.300 -0.179 0.000 0.889 496 V CB 1.863 33.502 31.823 -0.306 0.000 0.988 496 V HN 0.867 nan 8.190 nan 0.000 0.440 497 T N 2.847 117.362 114.554 -0.065 0.000 2.853 497 T HA 0.491 4.855 4.350 0.023 0.000 0.311 497 T C -0.549 174.048 174.700 -0.172 0.000 1.307 497 T CA 0.278 62.356 62.100 -0.036 0.000 1.019 497 T CB 1.843 70.739 68.868 0.047 0.000 1.264 497 T HN 1.023 nan 8.240 nan 0.000 0.497 498 D N 0.453 120.753 120.400 -0.166 0.000 2.462 498 D HA 0.270 4.924 4.640 0.023 0.000 0.221 498 D C 0.347 176.708 176.300 0.101 0.000 1.173 498 D CA -0.295 53.493 54.000 -0.354 0.000 0.831 498 D CB 0.429 41.041 40.800 -0.314 0.000 1.001 498 D HN 0.274 nan 8.370 nan 0.000 0.499 499 S N 0.476 116.311 115.700 0.225 0.000 2.488 499 S HA -0.026 4.458 4.470 0.023 0.000 0.278 499 S C 1.142 176.007 174.600 0.442 0.000 1.259 499 S CA -0.428 57.942 58.200 0.282 0.000 1.061 499 S CB 0.904 64.222 63.200 0.196 0.000 0.910 499 S HN 0.222 nan 8.310 nan 0.000 0.491 500 Q N 3.593 123.598 119.800 0.341 0.000 2.291 500 Q HA -0.144 4.210 4.340 0.023 0.000 0.205 500 Q C 0.969 176.972 176.000 0.006 0.000 0.970 500 Q CA 1.328 57.205 55.803 0.124 0.000 0.876 500 Q CB -0.135 28.642 28.738 0.065 0.000 0.935 500 Q HN 0.995 nan 8.270 nan 0.000 0.455 501 Y N 0.271 120.569 120.300 -0.002 0.000 2.242 501 Y HA -0.121 4.442 4.550 0.022 0.000 0.291 501 Y C 2.041 177.928 175.900 -0.021 0.000 1.137 501 Y CA 1.287 59.368 58.100 -0.031 0.000 1.181 501 Y CB -0.247 38.199 38.460 -0.023 0.000 0.989 501 Y HN 0.113 nan 8.280 nan 0.000 0.527 502 A N -0.658 122.326 122.820 0.274 0.000 2.067 502 A HA -0.108 4.226 4.320 0.023 0.000 0.219 502 A C 2.054 179.679 177.584 0.068 0.000 1.158 502 A CA 1.328 53.486 52.037 0.201 0.000 0.661 502 A CB -0.916 18.206 19.000 0.203 0.000 0.801 502 A HN 0.495 nan 8.150 nan 0.000 0.452 503 L N -0.337 120.836 121.223 -0.083 0.000 2.156 503 L HA 0.088 4.442 4.340 0.023 0.000 0.208 503 L C 2.284 179.017 176.870 -0.230 0.000 1.095 503 L CA 1.926 56.586 54.840 -0.300 0.000 0.770 503 L CB -0.704 40.888 42.059 -0.780 0.000 0.914 503 L HN 0.276 nan 8.230 nan 0.000 0.439 504 G N -0.638 108.033 108.800 -0.216 0.000 2.421 504 G HA2 -0.153 3.821 3.960 0.023 0.000 0.217 504 G HA3 -0.153 3.821 3.960 0.023 0.000 0.217 504 G C 1.607 176.470 174.900 -0.062 0.000 1.143 504 G CA 0.772 45.743 45.100 -0.216 0.000 0.784 504 G HN 0.422 nan 8.290 nan 0.000 0.541 505 I N 0.477 121.060 120.570 0.021 0.000 2.315 505 I HA -0.078 4.106 4.170 0.023 0.000 0.248 505 I C 2.497 178.704 176.117 0.150 0.000 1.117 505 I CA 0.733 62.126 61.300 0.155 0.000 1.404 505 I CB -0.088 38.038 38.000 0.209 0.000 1.071 505 I HN 0.145 nan 8.210 nan 0.000 0.419 506 I N 0.159 120.772 120.570 0.071 0.000 2.394 506 I HA -0.282 3.902 4.170 0.023 0.000 0.251 506 I C 2.614 178.771 176.117 0.066 0.000 1.136 506 I CA 1.202 62.540 61.300 0.065 0.000 1.425 506 I CB -0.287 37.713 38.000 0.001 0.000 1.079 506 I HN 0.342 nan 8.210 nan 0.000 0.425 507 Q N 0.992 120.799 119.800 0.011 0.000 2.033 507 Q HA -0.124 4.230 4.340 0.023 0.000 0.196 507 Q C 2.299 178.383 176.000 0.141 0.000 0.970 507 Q CA 1.615 57.416 55.803 -0.002 0.000 0.828 507 Q CB -0.017 28.613 28.738 -0.180 0.000 0.895 507 Q HN 0.489 nan 8.270 nan 0.000 0.440 508 A N -0.056 122.885 122.820 0.201 0.000 1.975 508 A HA -0.027 4.307 4.320 0.023 0.000 0.215 508 A C 0.468 178.331 177.584 0.464 0.000 1.170 508 A CA 0.592 52.888 52.037 0.432 0.000 0.656 508 A CB -0.004 19.239 19.000 0.405 0.000 0.821 508 A HN 0.571 nan 8.150 nan 0.000 0.449 509 Q N -0.629 119.381 119.800 0.350 0.000 2.453 509 Q HA -0.119 4.235 4.340 0.023 0.000 0.330 509 Q C -2.266 173.931 176.000 0.329 0.000 1.417 509 Q CA 0.341 56.363 55.803 0.365 0.000 0.902 509 Q CB -1.683 27.218 28.738 0.272 0.000 1.154 509 Q HN 0.620 nan 8.270 nan 0.000 0.395 510 P HA -0.044 nan 4.420 nan 0.000 0.269 510 P C -0.074 177.403 177.300 0.296 0.000 1.209 510 P CA 0.522 63.813 63.100 0.319 0.000 0.776 510 P CB 0.690 32.611 31.700 0.367 0.000 0.876 511 D N 0.061 120.581 120.400 0.200 0.000 2.503 511 D HA 0.054 4.708 4.640 0.023 0.000 0.218 511 D C 0.039 176.354 176.300 0.025 0.000 1.183 511 D CA -0.003 54.073 54.000 0.127 0.000 0.827 511 D CB 0.162 41.012 40.800 0.083 0.000 1.034 511 D HN 0.525 nan 8.370 nan 0.000 0.510 512 Q N -1.370 118.484 119.800 0.090 0.000 2.352 512 Q HA 0.619 4.973 4.340 0.023 0.000 0.270 512 Q C -1.423 174.655 176.000 0.130 0.000 1.006 512 Q CA -0.912 54.927 55.803 0.061 0.000 0.880 512 Q CB 1.918 30.682 28.738 0.043 0.000 1.392 512 Q HN -0.048 nan 8.270 nan 0.000 0.401 513 S N -0.093 115.668 115.700 0.102 0.000 2.651 513 S HA 0.233 4.717 4.470 0.023 0.000 0.279 513 S C -0.047 174.602 174.600 0.082 0.000 1.148 513 S CA -0.217 58.064 58.200 0.136 0.000 0.837 513 S CB 1.673 64.947 63.200 0.123 0.000 1.138 513 S HN 0.814 nan 8.310 nan 0.000 0.478 514 E N 0.526 120.779 120.200 0.088 0.000 2.427 514 E HA 0.100 4.464 4.350 0.023 0.000 0.196 514 E C 0.424 177.034 176.600 0.015 0.000 1.028 514 E CA 0.343 56.776 56.400 0.055 0.000 0.864 514 E CB 0.083 29.824 29.700 0.069 0.000 0.813 514 E HN 0.310 nan 8.360 nan 0.000 0.514 515 S N 0.276 115.974 115.700 -0.004 0.000 2.437 515 S HA 0.174 4.658 4.470 0.023 0.000 0.305 515 S C 0.639 175.194 174.600 -0.075 0.000 1.109 515 S CA -0.690 57.479 58.200 -0.052 0.000 1.099 515 S CB 1.903 65.044 63.200 -0.098 0.000 1.004 515 S HN 0.195 nan 8.310 nan 0.000 0.475 516 E N 3.839 123.991 120.200 -0.081 0.000 2.118 516 E HA -0.127 4.237 4.350 0.023 0.000 0.195 516 E C 1.568 178.072 176.600 -0.159 0.000 0.992 516 E CA 1.515 57.855 56.400 -0.100 0.000 0.804 516 E CB -0.254 29.395 29.700 -0.085 0.000 0.741 516 E HN 0.825 nan 8.360 nan 0.000 0.458 517 L N -0.380 120.735 121.223 -0.181 0.000 1.994 517 L HA -0.174 4.180 4.340 0.023 0.000 0.208 517 L C 2.248 178.951 176.870 -0.278 0.000 1.071 517 L CA 1.333 56.016 54.840 -0.261 0.000 0.745 517 L CB -0.271 41.654 42.059 -0.222 0.000 0.892 517 L HN 0.151 nan 8.230 nan 0.000 0.431 518 V N 0.301 120.087 119.914 -0.214 0.000 2.407 518 V HA -0.289 3.845 4.120 0.023 0.000 0.248 518 V C 2.229 178.256 176.094 -0.111 0.000 1.055 518 V CA 1.797 64.002 62.300 -0.159 0.000 1.049 518 V CB -0.877 30.883 31.823 -0.105 0.000 0.662 518 V HN 0.510 nan 8.190 nan 0.000 0.455 519 N N 0.384 119.017 118.700 -0.112 0.000 2.069 519 N HA -0.208 4.546 4.740 0.023 0.000 0.191 519 N C 1.945 177.373 175.510 -0.136 0.000 1.031 519 N CA 1.629 54.621 53.050 -0.098 0.000 0.852 519 N CB -0.400 38.032 38.487 -0.093 0.000 1.018 519 N HN 0.612 nan 8.380 nan 0.000 0.423 520 Q N 0.143 119.807 119.800 -0.227 0.000 2.124 520 Q HA -0.018 4.336 4.340 0.023 0.000 0.202 520 Q C 2.083 177.958 176.000 -0.210 0.000 0.977 520 Q CA 0.901 56.529 55.803 -0.291 0.000 0.850 520 Q CB -0.109 28.246 28.738 -0.637 0.000 0.901 520 Q HN 0.432 nan 8.270 nan 0.000 0.429 521 I N 0.354 120.786 120.570 -0.230 0.000 2.286 521 I HA -0.263 3.921 4.170 0.023 0.000 0.248 521 I C 2.077 178.157 176.117 -0.061 0.000 1.115 521 I CA 1.033 62.291 61.300 -0.069 0.000 1.392 521 I CB -0.201 37.752 38.000 -0.079 0.000 1.065 521 I HN 0.223 nan 8.210 nan 0.000 0.418 522 I N 0.404 120.937 120.570 -0.062 0.000 2.252 522 I HA -0.227 3.957 4.170 0.023 0.000 0.245 522 I C 2.428 178.520 176.117 -0.042 0.000 1.102 522 I CA 1.087 62.365 61.300 -0.036 0.000 1.385 522 I CB -0.367 37.649 38.000 0.026 0.000 1.064 522 I HN 0.195 nan 8.210 nan 0.000 0.414 523 E N 0.602 120.775 120.200 -0.045 0.000 2.204 523 E HA -0.199 4.165 4.350 0.023 0.000 0.195 523 E C 2.143 178.746 176.600 0.005 0.000 0.990 523 E CA 0.948 57.332 56.400 -0.027 0.000 0.821 523 E CB -0.197 29.487 29.700 -0.026 0.000 0.750 523 E HN 0.547 nan 8.360 nan 0.000 0.477 524 Q N 0.059 119.867 119.800 0.014 0.000 2.123 524 Q HA 0.056 4.410 4.340 0.023 0.000 0.196 524 Q C 2.593 178.561 176.000 -0.053 0.000 0.958 524 Q CA 0.347 56.154 55.803 0.007 0.000 0.841 524 Q CB -0.200 28.568 28.738 0.050 0.000 0.915 524 Q HN 0.315 nan 8.270 nan 0.000 0.455 525 L N 0.596 121.743 121.223 -0.126 0.000 1.971 525 L HA -0.219 4.135 4.340 0.023 0.000 0.215 525 L C 2.478 179.270 176.870 -0.130 0.000 1.072 525 L CA 1.240 55.917 54.840 -0.270 0.000 0.758 525 L CB -0.620 41.045 42.059 -0.656 0.000 0.889 525 L HN 0.190 nan 8.230 nan 0.000 0.433 526 I N -0.248 120.322 120.570 0.001 0.000 2.248 526 I HA -0.345 3.839 4.170 0.023 0.000 0.248 526 I C 2.454 178.652 176.117 0.135 0.000 1.107 526 I CA 1.521 62.939 61.300 0.196 0.000 1.373 526 I CB -0.361 37.768 38.000 0.214 0.000 1.055 526 I HN 0.299 nan 8.210 nan 0.000 0.418 527 K N 0.461 120.899 120.400 0.064 0.000 2.217 527 K HA -0.037 4.297 4.320 0.023 0.000 0.202 527 K C 0.630 177.253 176.600 0.037 0.000 1.051 527 K CA 0.554 56.872 56.287 0.051 0.000 0.952 527 K CB 0.130 32.646 32.500 0.026 0.000 0.736 527 K HN 0.171 nan 8.250 nan 0.000 0.453 528 K N 1.091 121.502 120.400 0.019 0.000 2.202 528 K HA 0.029 4.363 4.320 0.023 0.000 0.264 528 K C 0.716 177.342 176.600 0.043 0.000 1.010 528 K CA 0.276 56.570 56.287 0.012 0.000 0.940 528 K CB 0.876 33.365 32.500 -0.020 0.000 0.983 528 K HN 0.094 nan 8.250 nan 0.000 0.475 529 E N 1.131 121.354 120.200 0.038 0.000 2.158 529 E HA -0.065 4.299 4.350 0.023 0.000 0.191 529 E C -0.367 176.268 176.600 0.058 0.000 0.982 529 E CA 1.089 57.519 56.400 0.050 0.000 0.823 529 E CB 0.336 30.059 29.700 0.039 0.000 0.766 529 E HN 0.325 nan 8.360 nan 0.000 0.468 530 K N 0.126 120.556 120.400 0.050 0.000 2.557 530 K HA 0.396 4.730 4.320 0.023 0.000 0.257 530 K C -1.589 175.043 176.600 0.053 0.000 0.933 530 K CA -0.425 55.900 56.287 0.063 0.000 0.820 530 K CB 3.019 35.554 32.500 0.058 0.000 1.330 530 K HN -0.213 nan 8.250 nan 0.000 0.432 531 V N 2.266 122.224 119.914 0.074 0.000 2.709 531 V HA 0.402 4.536 4.120 0.023 0.000 0.308 531 V C -1.616 174.566 176.094 0.147 0.000 1.062 531 V CA -0.923 61.409 62.300 0.054 0.000 0.901 531 V CB 1.727 33.532 31.823 -0.030 0.000 1.003 531 V HN 0.744 nan 8.190 nan 0.000 0.425 532 Y N 4.810 125.107 120.300 -0.005 0.000 2.326 532 Y HA 0.738 5.301 4.550 0.022 0.000 0.329 532 Y C -1.193 174.709 175.900 0.004 0.000 0.973 532 Y CA -1.136 56.972 58.100 0.013 0.000 1.162 532 Y CB 1.639 40.107 38.460 0.013 0.000 1.147 532 Y HN 0.571 nan 8.280 nan 0.000 0.456 533 L N 5.813 126.756 121.223 -0.468 0.000 2.272 533 L HA 0.782 5.136 4.340 0.023 0.000 0.289 533 L C -0.498 176.018 176.870 -0.590 0.000 1.032 533 L CA -0.333 54.286 54.840 -0.369 0.000 0.810 533 L CB 1.232 43.195 42.059 -0.160 0.000 1.205 533 L HN 0.781 nan 8.230 nan 0.000 0.422 534 A N 4.371 126.958 122.820 -0.389 0.000 2.319 534 A HA 0.487 4.821 4.320 0.023 0.000 0.310 534 A C -1.543 176.037 177.584 -0.007 0.000 1.152 534 A CA -0.518 51.379 52.037 -0.234 0.000 0.783 534 A CB 0.359 19.271 19.000 -0.145 0.000 1.184 534 A HN 0.731 nan 8.150 nan 0.000 0.474 535 W N 3.805 125.039 121.300 -0.110 0.000 2.438 535 W HA 0.565 5.239 4.660 0.023 0.000 0.324 535 W C -0.520 175.982 176.519 -0.028 0.000 1.119 535 W CA -0.190 57.119 57.345 -0.060 0.000 1.221 535 W CB 1.566 30.994 29.460 -0.054 0.000 1.253 535 W HN 0.841 nan 8.180 nan 0.000 0.555 536 V N 4.065 123.354 119.914 -1.043 0.000 2.925 536 V HA 0.657 4.791 4.120 0.023 0.000 0.311 536 V C -2.513 172.652 176.094 -1.549 0.000 1.104 536 V CA -3.000 58.715 62.300 -0.975 0.000 0.954 536 V CB 1.607 33.187 31.823 -0.405 0.000 1.022 536 V HN 0.540 nan 8.190 nan 0.000 0.427 537 P HA 0.201 nan 4.420 nan 0.000 0.264 537 P C 0.091 177.115 177.300 -0.460 0.000 1.193 537 P CA 0.650 63.333 63.100 -0.695 0.000 0.763 537 P CB 0.676 32.226 31.700 -0.250 0.000 0.810 538 A N 4.491 127.066 122.820 -0.410 0.000 2.386 538 A HA 0.408 4.742 4.320 0.023 0.000 0.248 538 A C 0.084 177.414 177.584 -0.422 0.000 1.082 538 A CA 0.443 52.231 52.037 -0.414 0.000 0.789 538 A CB -0.554 18.144 19.000 -0.502 0.000 1.025 538 A HN 0.783 nan 8.150 nan 0.000 0.490 539 H N 0.000 119.045 119.070 -0.042 0.000 2.539 539 H HA 0.000 4.570 4.556 0.024 0.000 0.296 539 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 539 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496