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 3isn_1_D DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDXX XXXXXXXXXX GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLC KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.327 177.300 0.045 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 I N -1.308 119.293 120.570 0.051 0.000 3.133 2 I HA 0.761 4.929 4.170 -0.003 0.000 0.311 2 I C 0.368 176.525 176.117 0.067 0.000 1.072 2 I CA -1.230 60.112 61.300 0.070 0.000 1.015 2 I CB 2.102 40.152 38.000 0.083 0.000 1.233 2 I HN 0.218 nan 8.210 nan 0.000 0.473 3 S N 0.954 116.703 115.700 0.081 0.000 2.416 3 S HA 0.369 4.837 4.470 -0.003 0.000 0.287 3 S C -1.999 172.642 174.600 0.069 0.000 1.139 3 S CA -1.130 57.115 58.200 0.075 0.000 1.058 3 S CB 0.518 63.771 63.200 0.089 0.000 0.967 3 S HN 0.483 nan 8.310 nan 0.000 0.495 4 P HA 0.055 nan 4.420 nan 0.000 0.234 4 P C -0.143 177.189 177.300 0.053 0.000 1.162 4 P CA 0.237 63.368 63.100 0.050 0.000 0.759 4 P CB -0.301 31.423 31.700 0.041 0.000 0.813 5 I N 0.696 121.302 120.570 0.060 0.000 2.752 5 I HA -0.066 4.102 4.170 -0.003 0.000 0.287 5 I C 1.147 177.302 176.117 0.063 0.000 1.188 5 I CA 0.043 61.379 61.300 0.060 0.000 1.427 5 I CB -0.081 37.960 38.000 0.067 0.000 1.365 5 I HN -0.110 nan 8.210 nan 0.000 0.585 6 E N 3.312 123.546 120.200 0.057 0.000 2.604 6 E HA -0.060 4.288 4.350 -0.003 0.000 0.267 6 E C 0.160 176.800 176.600 0.067 0.000 0.970 6 E CA 0.264 56.699 56.400 0.059 0.000 0.956 6 E CB -0.151 29.582 29.700 0.055 0.000 0.939 6 E HN 0.661 nan 8.360 nan 0.000 0.465 7 T N -2.058 112.537 114.554 0.068 0.000 2.875 7 T HA 0.446 4.793 4.350 -0.003 0.000 0.284 7 T C 0.198 174.944 174.700 0.077 0.000 0.995 7 T CA -1.038 61.107 62.100 0.075 0.000 1.060 7 T CB 1.048 69.961 68.868 0.075 0.000 0.967 7 T HN 0.127 nan 8.240 nan 0.000 0.476 8 V N 4.826 124.789 119.914 0.082 0.000 2.572 8 V HA 0.300 4.418 4.120 -0.003 0.000 0.291 8 V C -1.732 174.419 176.094 0.095 0.000 1.039 8 V CA -1.668 60.687 62.300 0.092 0.000 1.055 8 V CB 0.057 31.935 31.823 0.092 0.000 0.969 8 V HN 0.841 nan 8.190 nan 0.000 0.482 9 P HA 0.239 nan 4.420 nan 0.000 0.271 9 P C -0.892 176.463 177.300 0.092 0.000 1.220 9 P CA 0.012 63.169 63.100 0.095 0.000 0.768 9 P CB 1.136 32.892 31.700 0.094 0.000 0.848 10 V N 4.548 124.503 119.914 0.069 0.000 2.540 10 V HA 0.435 4.553 4.120 -0.003 0.000 0.302 10 V C 0.169 176.356 176.094 0.155 0.000 1.035 10 V CA -0.658 61.641 62.300 -0.001 0.000 0.873 10 V CB 2.015 33.649 31.823 -0.315 0.000 0.992 10 V HN 0.437 nan 8.190 nan 0.000 0.428 11 K N 3.573 124.053 120.400 0.134 0.000 2.295 11 K HA 0.724 5.042 4.320 -0.003 0.000 0.239 11 K C -0.714 176.015 176.600 0.214 0.000 0.991 11 K CA -0.790 55.627 56.287 0.218 0.000 0.845 11 K CB 2.471 35.034 32.500 0.106 0.000 1.197 11 K HN 0.486 nan 8.250 nan 0.000 0.441 12 L N 1.231 122.547 121.223 0.156 0.000 2.439 12 L HA 0.356 4.694 4.340 -0.003 0.000 0.259 12 L C 0.626 177.494 176.870 -0.004 0.000 1.129 12 L CA -0.767 54.090 54.840 0.027 0.000 0.803 12 L CB 0.280 42.244 42.059 -0.158 0.000 1.161 12 L HN 0.291 nan 8.230 nan 0.000 0.462 13 K N 2.034 122.420 120.400 -0.024 0.000 2.485 13 K HA 0.093 4.411 4.320 -0.003 0.000 0.277 13 K C -2.190 174.399 176.600 -0.018 0.000 0.990 13 K CA -1.264 55.007 56.287 -0.025 0.000 0.994 13 K CB -0.083 32.401 32.500 -0.027 0.000 0.906 13 K HN 0.341 nan 8.250 nan 0.000 0.488 14 P HA -0.105 nan 4.420 nan 0.000 0.262 14 P C 0.574 177.873 177.300 -0.002 0.000 1.182 14 P CA 0.717 63.817 63.100 0.000 0.000 0.761 14 P CB 0.720 32.422 31.700 0.004 0.000 0.795 15 G N 2.284 111.085 108.800 0.002 0.000 2.213 15 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.236 15 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.236 15 G C 0.101 175.000 174.900 -0.002 0.000 0.991 15 G CA -0.134 44.968 45.100 0.004 0.000 0.629 15 G HN 0.488 nan 8.290 nan 0.000 0.517 16 M N 0.815 120.405 119.600 -0.017 0.000 2.363 16 M HA 0.558 5.036 4.480 -0.003 0.000 0.343 16 M C -0.124 176.137 176.300 -0.066 0.000 1.165 16 M CA -0.644 54.635 55.300 -0.035 0.000 1.046 16 M CB 1.535 34.108 32.600 -0.045 0.000 1.648 16 M HN 0.183 nan 8.290 nan 0.000 0.452 17 D N 0.835 121.202 120.400 -0.054 0.000 2.569 17 D HA 0.584 5.222 4.640 -0.003 0.000 0.266 17 D C -0.104 176.082 176.300 -0.190 0.000 1.164 17 D CA -0.200 53.760 54.000 -0.066 0.000 1.071 17 D CB 1.360 42.218 40.800 0.097 0.000 1.183 17 D HN 0.657 nan 8.370 nan 0.000 0.613 18 G N -0.335 108.316 108.800 -0.249 0.000 2.651 18 G HA2 0.418 4.376 3.960 -0.003 0.000 0.260 18 G HA3 0.418 4.376 3.960 -0.003 0.000 0.260 18 G C -2.369 172.555 174.900 0.041 0.000 1.216 18 G CA -0.810 44.005 45.100 -0.475 0.000 0.913 18 G HN 0.371 nan 8.290 nan 0.000 0.535 19 P HA 0.242 nan 4.420 nan 0.000 0.275 19 P C -0.667 176.793 177.300 0.267 0.000 1.227 19 P CA -0.145 63.053 63.100 0.164 0.000 0.781 19 P CB 0.775 32.575 31.700 0.166 0.000 0.906 20 K N 1.817 122.327 120.400 0.183 0.000 3.084 20 K HA 0.314 4.632 4.320 -0.003 0.000 0.172 20 K C -0.966 175.699 176.600 0.110 0.000 1.078 20 K CA -0.514 55.855 56.287 0.138 0.000 0.875 20 K CB 0.676 33.231 32.500 0.092 0.000 1.064 20 K HN 0.165 nan 8.250 nan 0.000 0.597 21 V N 1.887 121.874 119.914 0.121 0.000 2.394 21 V HA 0.231 4.349 4.120 -0.003 0.000 0.282 21 V C 0.435 176.584 176.094 0.091 0.000 1.031 21 V CA -0.997 61.373 62.300 0.117 0.000 0.881 21 V CB 1.401 33.306 31.823 0.138 0.000 0.982 21 V HN 0.283 nan 8.190 nan 0.000 0.451 22 K N 2.853 123.312 120.400 0.098 0.000 2.295 22 K HA 0.215 4.533 4.320 -0.003 0.000 0.270 22 K C -0.027 176.598 176.600 0.043 0.000 1.011 22 K CA -0.348 55.981 56.287 0.071 0.000 0.953 22 K CB 0.867 33.420 32.500 0.089 0.000 0.956 22 K HN 0.715 nan 8.250 nan 0.000 0.477 23 Q N 2.567 122.349 119.800 -0.031 0.000 2.304 23 Q HA 0.092 4.430 4.340 -0.003 0.000 0.260 23 Q C -1.126 174.835 176.000 -0.065 0.000 0.965 23 Q CA -0.243 55.459 55.803 -0.169 0.000 0.898 23 Q CB 0.398 29.041 28.738 -0.159 0.000 1.196 23 Q HN 0.432 nan 8.270 nan 0.000 0.402 24 W N 3.463 124.757 121.300 -0.010 0.000 2.253 24 W HA 0.688 5.346 4.660 -0.003 0.000 0.348 24 W C -2.445 174.026 176.519 -0.080 0.000 1.229 24 W CA -2.718 54.596 57.345 -0.051 0.000 1.335 24 W CB -0.719 28.696 29.460 -0.075 0.000 1.165 24 W HN 0.526 nan 8.180 nan 0.000 0.631 25 P HA 0.185 nan 4.420 nan 0.000 0.271 25 P C -0.638 176.707 177.300 0.076 0.000 1.216 25 P CA 0.055 63.194 63.100 0.065 0.000 0.776 25 P CB 0.649 32.356 31.700 0.013 0.000 0.881 26 L N 1.474 122.694 121.223 -0.006 0.000 2.341 26 L HA 0.491 4.829 4.340 -0.003 0.000 0.267 26 L C 1.015 177.848 176.870 -0.062 0.000 1.009 26 L CA -0.877 53.947 54.840 -0.027 0.000 0.819 26 L CB 2.002 44.026 42.059 -0.058 0.000 1.323 26 L HN 0.362 nan 8.230 nan 0.000 0.425 27 T N -3.106 111.402 114.554 -0.078 0.000 2.766 27 T HA 0.045 4.393 4.350 -0.003 0.000 0.295 27 T C 0.849 175.492 174.700 -0.095 0.000 1.024 27 T CA -0.334 61.719 62.100 -0.078 0.000 1.018 27 T CB 1.321 70.149 68.868 -0.066 0.000 1.002 27 T HN 0.774 nan 8.240 nan 0.000 0.532 28 E N 0.444 120.599 120.200 -0.074 0.000 2.047 28 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 28 E C 2.152 178.682 176.600 -0.116 0.000 0.987 28 E CA 1.433 57.787 56.400 -0.077 0.000 0.799 28 E CB -0.077 29.597 29.700 -0.044 0.000 0.752 28 E HN 0.907 nan 8.360 nan 0.000 0.449 29 E N 0.651 120.783 120.200 -0.114 0.000 2.106 29 E HA -0.228 4.120 4.350 -0.003 0.000 0.192 29 E C 1.977 178.300 176.600 -0.461 0.000 0.984 29 E CA 0.986 57.290 56.400 -0.161 0.000 0.806 29 E CB -0.196 29.513 29.700 0.015 0.000 0.750 29 E HN 0.107 nan 8.360 nan 0.000 0.458 30 K N 0.665 120.757 120.400 -0.514 0.000 2.057 30 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 30 K C 2.258 178.601 176.600 -0.427 0.000 1.049 30 K CA 1.623 57.507 56.287 -0.672 0.000 0.931 30 K CB -0.153 32.106 32.500 -0.401 0.000 0.714 30 K HN 0.219 nan 8.250 nan 0.000 0.440 31 I N 1.324 121.737 120.570 -0.261 0.000 2.090 31 I HA -0.308 3.860 4.170 -0.003 0.000 0.236 31 I C 2.165 178.180 176.117 -0.170 0.000 1.064 31 I CA 1.424 62.622 61.300 -0.171 0.000 1.324 31 I CB -0.432 37.500 38.000 -0.113 0.000 1.044 31 I HN 0.150 nan 8.210 nan 0.000 0.399 32 K N 1.020 121.324 120.400 -0.161 0.000 2.127 32 K HA -0.222 4.096 4.320 -0.003 0.000 0.208 32 K C 2.205 178.716 176.600 -0.147 0.000 1.047 32 K CA 1.665 57.879 56.287 -0.122 0.000 0.927 32 K CB -0.327 32.121 32.500 -0.086 0.000 0.716 32 K HN 0.379 nan 8.250 nan 0.000 0.450 33 A N 1.507 124.159 122.820 -0.280 0.000 1.877 33 A HA -0.143 4.175 4.320 -0.003 0.000 0.216 33 A C 2.176 179.662 177.584 -0.165 0.000 1.186 33 A CA 1.284 53.150 52.037 -0.286 0.000 0.620 33 A CB -0.591 17.961 19.000 -0.747 0.000 0.822 33 A HN 0.163 nan 8.150 nan 0.000 0.443 34 L N -0.742 120.369 121.223 -0.187 0.000 2.072 34 L HA -0.118 4.220 4.340 -0.003 0.000 0.205 34 L C 2.515 179.351 176.870 -0.057 0.000 1.079 34 L CA 0.767 55.540 54.840 -0.111 0.000 0.752 34 L CB -0.452 41.544 42.059 -0.106 0.000 0.906 34 L HN 0.236 nan 8.230 nan 0.000 0.436 35 V N -0.227 119.658 119.914 -0.048 0.000 2.392 35 V HA -0.292 3.826 4.120 -0.003 0.000 0.249 35 V C 2.534 178.617 176.094 -0.018 0.000 1.059 35 V CA 1.748 64.043 62.300 -0.009 0.000 1.051 35 V CB -0.375 31.438 31.823 -0.018 0.000 0.658 35 V HN 0.465 nan 8.190 nan 0.000 0.455 36 E N -0.098 120.081 120.200 -0.034 0.000 2.031 36 E HA -0.189 4.159 4.350 -0.003 0.000 0.193 36 E C 2.285 178.866 176.600 -0.032 0.000 0.994 36 E CA 1.616 58.002 56.400 -0.023 0.000 0.800 36 E CB -0.115 29.578 29.700 -0.012 0.000 0.752 36 E HN 0.547 nan 8.360 nan 0.000 0.447 37 I N 0.689 121.235 120.570 -0.041 0.000 2.127 37 I HA -0.376 3.792 4.170 -0.003 0.000 0.241 37 I C 2.731 178.782 176.117 -0.111 0.000 1.075 37 I CA 1.076 62.342 61.300 -0.056 0.000 1.334 37 I CB -0.532 37.440 38.000 -0.048 0.000 1.040 37 I HN 0.303 nan 8.210 nan 0.000 0.405 38 C N 0.261 119.476 119.300 -0.142 0.000 2.432 38 C HA -0.162 4.296 4.460 -0.003 0.000 0.277 38 C C 3.006 177.852 174.990 -0.240 0.000 1.249 38 C CA 1.433 60.276 59.018 -0.291 0.000 1.725 38 C CB -1.159 26.351 27.740 -0.383 0.000 2.028 38 C HN 0.527 nan 8.230 nan 0.000 0.477 39 T N 1.153 115.656 114.554 -0.086 0.000 2.653 39 T HA -0.195 4.153 4.350 -0.003 0.000 0.268 39 T C 1.648 176.315 174.700 -0.055 0.000 1.035 39 T CA 1.910 63.995 62.100 -0.024 0.000 1.154 39 T CB -0.334 68.533 68.868 -0.001 0.000 0.862 39 T HN 0.574 nan 8.240 nan 0.000 0.441 40 E N 0.935 121.096 120.200 -0.065 0.000 2.077 40 E HA -0.048 4.300 4.350 -0.003 0.000 0.193 40 E C 2.159 178.700 176.600 -0.099 0.000 0.989 40 E CA 1.048 57.410 56.400 -0.064 0.000 0.800 40 E CB -0.561 29.111 29.700 -0.047 0.000 0.746 40 E HN 0.552 nan 8.360 nan 0.000 0.452 41 M N 0.507 120.009 119.600 -0.164 0.000 2.175 41 M HA -0.133 4.345 4.480 -0.003 0.000 0.264 41 M C 2.358 178.542 176.300 -0.193 0.000 1.063 41 M CA 1.311 56.478 55.300 -0.221 0.000 1.119 41 M CB -0.166 32.231 32.600 -0.338 0.000 1.377 41 M HN 0.105 nan 8.290 nan 0.000 0.415 42 E N 0.976 121.066 120.200 -0.183 0.000 2.072 42 E HA -0.212 4.136 4.350 -0.003 0.000 0.191 42 E C 1.767 178.339 176.600 -0.046 0.000 0.985 42 E CA 1.250 57.593 56.400 -0.095 0.000 0.801 42 E CB 0.094 29.799 29.700 0.008 0.000 0.750 42 E HN 0.443 nan 8.360 nan 0.000 0.452 43 K N 0.315 120.691 120.400 -0.040 0.000 2.113 43 K HA -0.182 4.136 4.320 -0.003 0.000 0.208 43 K C 1.773 178.358 176.600 -0.026 0.000 1.047 43 K CA 1.733 58.005 56.287 -0.025 0.000 0.928 43 K CB -0.107 32.380 32.500 -0.022 0.000 0.716 43 K HN 0.251 nan 8.250 nan 0.000 0.446 44 E N -0.381 119.795 120.200 -0.040 0.000 2.494 44 E HA 0.027 4.375 4.350 -0.003 0.000 0.193 44 E C 0.794 177.381 176.600 -0.023 0.000 1.074 44 E CA 0.237 56.620 56.400 -0.028 0.000 0.867 44 E CB 0.246 29.925 29.700 -0.034 0.000 0.924 44 E HN 0.471 nan 8.360 nan 0.000 0.502 45 G N 2.125 110.907 108.800 -0.030 0.000 2.166 45 G HA2 -0.370 3.588 3.960 -0.003 0.000 0.260 45 G HA3 -0.370 3.588 3.960 -0.003 0.000 0.260 45 G C 1.012 175.898 174.900 -0.023 0.000 0.986 45 G CA 0.837 45.927 45.100 -0.018 0.000 0.683 45 G HN 0.224 nan 8.290 nan 0.000 0.527 46 K N -0.285 120.071 120.400 -0.074 0.000 2.097 46 K HA 0.097 4.415 4.320 -0.003 0.000 0.205 46 K C 1.666 178.197 176.600 -0.116 0.000 1.050 46 K CA 1.620 57.851 56.287 -0.094 0.000 0.938 46 K CB -0.004 32.331 32.500 -0.275 0.000 0.718 46 K HN 0.879 nan 8.250 nan 0.000 0.442 47 I N -3.003 117.444 120.570 -0.205 0.000 3.042 47 I HA 0.395 4.563 4.170 -0.003 0.000 0.310 47 I C -1.066 175.014 176.117 -0.061 0.000 1.117 47 I CA -0.954 60.212 61.300 -0.223 0.000 1.003 47 I CB 2.556 40.264 38.000 -0.487 0.000 1.228 47 I HN -0.302 nan 8.210 nan 0.000 0.443 48 S N 1.624 117.341 115.700 0.028 0.000 2.536 48 S HA 0.443 4.911 4.470 -0.003 0.000 0.287 48 S C -0.743 173.895 174.600 0.063 0.000 1.101 48 S CA -0.880 57.358 58.200 0.064 0.000 0.950 48 S CB 1.930 65.133 63.200 0.006 0.000 1.056 48 S HN 0.517 nan 8.310 nan 0.000 0.481 49 K N 2.177 122.550 120.400 -0.045 0.000 2.436 49 K HA 0.358 4.676 4.320 -0.003 0.000 0.275 49 K C -0.039 176.443 176.600 -0.197 0.000 0.999 49 K CA 0.169 56.289 56.287 -0.278 0.000 0.980 49 K CB 0.173 32.496 32.500 -0.295 0.000 0.919 49 K HN 0.627 nan 8.250 nan 0.000 0.484 50 I N -1.835 118.590 120.570 -0.243 0.000 3.174 50 I HA 0.687 4.855 4.170 -0.003 0.000 0.313 50 I C -0.097 175.917 176.117 -0.173 0.000 1.155 50 I CA -1.033 60.168 61.300 -0.165 0.000 0.977 50 I CB 2.156 40.078 38.000 -0.130 0.000 1.248 50 I HN 0.590 nan 8.210 nan 0.000 0.453 51 G N 0.665 109.389 108.800 -0.128 0.000 2.938 51 G HA2 0.620 4.578 3.960 -0.003 0.000 0.258 51 G HA3 0.620 4.578 3.960 -0.003 0.000 0.258 51 G C -2.213 172.625 174.900 -0.103 0.000 1.356 51 G CA -1.094 43.935 45.100 -0.118 0.000 1.052 51 G HN 0.570 nan 8.290 nan 0.000 0.550 52 P HA 0.016 nan 4.420 nan 0.000 0.241 52 P C 1.023 178.273 177.300 -0.084 0.000 1.191 52 P CA 0.686 63.736 63.100 -0.085 0.000 0.771 52 P CB 0.414 32.069 31.700 -0.076 0.000 0.929 53 E N -0.095 120.058 120.200 -0.079 0.000 2.427 53 E HA -0.079 4.269 4.350 -0.003 0.000 0.196 53 E C 0.410 176.956 176.600 -0.091 0.000 1.028 53 E CA 0.205 56.559 56.400 -0.077 0.000 0.864 53 E CB -0.767 28.896 29.700 -0.062 0.000 0.813 53 E HN 0.101 nan 8.360 nan 0.000 0.514 54 N N 2.495 121.142 118.700 -0.089 0.000 2.406 54 N HA 0.069 4.807 4.740 -0.003 0.000 0.251 54 N C -1.849 173.566 175.510 -0.159 0.000 1.069 54 N CA -1.878 51.116 53.050 -0.092 0.000 0.947 54 N CB 1.529 39.995 38.487 -0.034 0.000 1.111 54 N HN -0.122 nan 8.380 nan 0.000 0.497 55 P HA 0.053 nan 4.420 nan 0.000 0.236 55 P C -0.454 176.615 177.300 -0.385 0.000 1.177 55 P CA 0.627 63.488 63.100 -0.399 0.000 0.773 55 P CB 0.016 31.397 31.700 -0.531 0.000 0.878 56 Y N 0.187 120.507 120.300 0.032 0.000 2.326 56 Y HA 0.485 5.033 4.550 -0.003 0.000 0.324 56 Y C 1.155 177.091 175.900 0.059 0.000 1.291 56 Y CA -0.414 57.723 58.100 0.062 0.000 1.348 56 Y CB 0.515 39.039 38.460 0.107 0.000 1.294 56 Y HN -0.140 nan 8.280 nan 0.000 0.525 57 N N -0.887 117.963 118.700 0.250 0.000 2.815 57 N HA 0.299 5.037 4.740 -0.003 0.000 0.253 57 N C -2.029 173.590 175.510 0.183 0.000 1.202 57 N CA -0.319 52.838 53.050 0.178 0.000 0.925 57 N CB 1.973 40.518 38.487 0.096 0.000 1.622 57 N HN 0.656 nan 8.380 nan 0.000 0.497 58 T N 2.301 116.958 114.554 0.173 0.000 2.916 58 T HA 0.520 4.868 4.350 -0.003 0.000 0.298 58 T C -2.824 171.864 174.700 -0.020 0.000 1.031 58 T CA -0.827 61.334 62.100 0.102 0.000 0.993 58 T CB 2.243 71.186 68.868 0.125 0.000 1.045 58 T HN 0.315 nan 8.240 nan 0.000 0.454 59 P HA 0.458 nan 4.420 nan 0.000 0.274 59 P C -1.049 176.049 177.300 -0.337 0.000 1.231 59 P CA -0.532 62.348 63.100 -0.367 0.000 0.790 59 P CB 0.789 32.023 31.700 -0.777 0.000 0.951 60 V N 3.839 123.552 119.914 -0.335 0.000 2.914 60 V HA 0.847 4.965 4.120 -0.003 0.000 0.314 60 V C -1.153 174.907 176.094 -0.057 0.000 1.084 60 V CA -0.512 61.647 62.300 -0.235 0.000 0.963 60 V CB 1.202 32.845 31.823 -0.300 0.000 1.025 60 V HN 0.593 nan 8.190 nan 0.000 0.432 61 F N 3.147 122.956 119.950 -0.233 0.000 3.129 61 F HA 1.009 5.534 4.527 -0.003 0.000 0.326 61 F C -0.637 175.115 175.800 -0.079 0.000 1.202 61 F CA -0.915 57.000 58.000 -0.142 0.000 0.929 61 F CB 0.907 39.900 39.000 -0.012 0.000 1.473 61 F HN 0.791 nan 8.300 nan 0.000 0.512 62 A N 0.672 123.431 122.820 -0.102 0.000 2.475 62 A HA 0.884 5.202 4.320 -0.003 0.000 0.301 62 A C -1.094 176.624 177.584 0.224 0.000 1.059 62 A CA -0.472 51.518 52.037 -0.078 0.000 0.710 62 A CB 1.435 20.322 19.000 -0.189 0.000 1.288 62 A HN 1.342 nan 8.150 nan 0.000 0.408 63 I N -2.076 118.680 120.570 0.309 0.000 3.239 63 I HA 0.699 4.867 4.170 -0.003 0.000 0.314 63 I C -1.002 175.211 176.117 0.160 0.000 1.126 63 I CA -1.147 60.344 61.300 0.319 0.000 0.973 63 I CB 2.435 40.536 38.000 0.167 0.000 1.252 63 I HN 0.459 nan 8.210 nan 0.000 0.463 64 K N 2.771 123.127 120.400 -0.073 0.000 2.449 64 K HA 0.375 4.693 4.320 -0.003 0.000 0.257 64 K C -0.411 176.096 176.600 -0.155 0.000 0.989 64 K CA -0.704 55.438 56.287 -0.241 0.000 0.916 64 K CB 2.506 34.732 32.500 -0.456 0.000 1.136 64 K HN 0.542 nan 8.250 nan 0.000 0.439 65 K N 1.911 122.232 120.400 -0.131 0.000 2.916 65 K HA 0.079 4.397 4.320 -0.003 0.000 0.183 65 K C -0.398 176.110 176.600 -0.153 0.000 1.138 65 K CA 0.266 56.470 56.287 -0.138 0.000 1.346 65 K CB 0.171 32.602 32.500 -0.115 0.000 1.866 65 K HN 0.209 nan 8.250 nan 0.000 0.503 66 K N 2.545 122.865 120.400 -0.133 0.000 2.405 66 K HA -0.074 4.244 4.320 -0.003 0.000 0.276 66 K C -0.840 175.695 176.600 -0.108 0.000 1.099 66 K CA 0.879 57.094 56.287 -0.121 0.000 1.120 66 K CB -0.175 32.280 32.500 -0.075 0.000 0.877 66 K HN 0.419 nan 8.250 nan 0.000 0.472 67 D N 2.250 122.582 120.400 -0.114 0.000 2.705 67 D HA -0.197 4.441 4.640 -0.003 0.000 0.240 67 D C -0.445 175.793 176.300 -0.102 0.000 1.137 67 D CA 1.266 55.212 54.000 -0.090 0.000 0.677 67 D CB -1.421 39.343 40.800 -0.060 0.000 1.049 67 D HN 0.638 nan 8.370 nan 0.000 0.427 68 S N -1.833 113.789 115.700 -0.130 0.000 3.521 68 S HA -0.345 4.123 4.470 -0.003 0.000 0.362 68 S C 1.321 175.805 174.600 -0.193 0.000 1.044 68 S CA 1.983 60.082 58.200 -0.167 0.000 1.091 68 S CB -1.098 62.024 63.200 -0.131 0.000 0.908 68 S HN 0.703 nan 8.310 nan 0.000 0.473 69 T N 0.343 114.791 114.554 -0.178 0.000 2.700 69 T HA 0.163 4.511 4.350 -0.003 0.000 0.226 69 T C 0.594 175.158 174.700 -0.226 0.000 1.209 69 T CA 1.556 63.560 62.100 -0.160 0.000 1.755 69 T CB 0.025 68.825 68.868 -0.114 0.000 1.080 69 T HN 0.737 nan 8.240 nan 0.000 0.380 70 K N -1.843 118.423 120.400 -0.223 0.000 2.399 70 K HA 0.430 4.748 4.320 -0.003 0.000 0.260 70 K C -1.542 174.920 176.600 -0.231 0.000 1.049 70 K CA -0.791 55.334 56.287 -0.270 0.000 0.890 70 K CB 0.856 33.294 32.500 -0.102 0.000 1.430 70 K HN 0.436 nan 8.250 nan 0.000 0.459 71 W N 2.055 123.341 121.300 -0.023 0.000 2.308 71 W HA 0.182 4.840 4.660 -0.003 0.000 0.324 71 W C 0.652 177.148 176.519 -0.038 0.000 1.387 71 W CA 0.047 57.373 57.345 -0.031 0.000 1.250 71 W CB 0.484 29.927 29.460 -0.029 0.000 1.257 71 W HN 0.400 nan 8.180 nan 0.000 0.554 72 R N 3.360 123.996 120.500 0.227 0.000 2.732 72 R HA 0.427 4.765 4.340 -0.003 0.000 0.278 72 R C -0.648 175.692 176.300 0.066 0.000 0.976 72 R CA -0.872 55.294 56.100 0.110 0.000 0.963 72 R CB 1.284 31.610 30.300 0.042 0.000 1.150 72 R HN 0.256 nan 8.270 nan 0.000 0.478 73 K N 3.550 123.951 120.400 0.003 0.000 2.159 73 K HA 0.376 4.694 4.320 -0.003 0.000 0.266 73 K C -1.703 174.803 176.600 -0.157 0.000 0.975 73 K CA -0.732 55.498 56.287 -0.097 0.000 0.865 73 K CB 1.251 33.704 32.500 -0.079 0.000 1.087 73 K HN 0.457 nan 8.250 nan 0.000 0.446 74 L N 4.668 125.681 121.223 -0.350 0.000 2.439 74 L HA 0.351 4.689 4.340 -0.003 0.000 0.270 74 L C -1.581 175.019 176.870 -0.450 0.000 0.972 74 L CA -0.649 53.951 54.840 -0.399 0.000 0.836 74 L CB 1.835 43.533 42.059 -0.600 0.000 1.255 74 L HN 0.285 nan 8.230 nan 0.000 0.404 75 V N 3.308 123.035 119.914 -0.312 0.000 2.483 75 V HA 0.411 4.529 4.120 -0.003 0.000 0.295 75 V C -0.478 175.438 176.094 -0.297 0.000 1.035 75 V CA -0.657 61.361 62.300 -0.470 0.000 0.896 75 V CB 1.678 32.992 31.823 -0.848 0.000 0.986 75 V HN 0.739 nan 8.190 nan 0.000 0.447 76 D N 3.260 123.575 120.400 -0.141 0.000 2.468 76 D HA 0.242 4.880 4.640 -0.003 0.000 0.218 76 D C 0.023 176.349 176.300 0.043 0.000 1.155 76 D CA -0.313 53.763 54.000 0.127 0.000 0.924 76 D CB 0.359 41.391 40.800 0.387 0.000 1.029 76 D HN 0.343 nan 8.370 nan 0.000 0.515 77 F N 2.106 122.168 119.950 0.186 0.000 2.664 77 F HA 0.268 4.793 4.527 -0.003 0.000 0.301 77 F C 2.021 177.918 175.800 0.160 0.000 1.126 77 F CA -0.302 57.804 58.000 0.177 0.000 1.373 77 F CB 0.017 39.144 39.000 0.213 0.000 1.042 77 F HN 0.259 nan 8.300 nan 0.000 0.535 78 R N 0.047 120.710 120.500 0.272 0.000 2.119 78 R HA -0.245 4.093 4.340 -0.003 0.000 0.246 78 R C 1.963 178.351 176.300 0.147 0.000 1.146 78 R CA 1.871 58.066 56.100 0.158 0.000 0.962 78 R CB -0.257 30.062 30.300 0.031 0.000 0.863 78 R HN 0.151 nan 8.270 nan 0.000 0.442 79 E N 0.681 120.979 120.200 0.163 0.000 2.047 79 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 79 E C 1.746 178.437 176.600 0.152 0.000 0.987 79 E CA 0.788 57.270 56.400 0.136 0.000 0.799 79 E CB -0.184 29.597 29.700 0.135 0.000 0.752 79 E HN 0.120 nan 8.360 nan 0.000 0.449 80 L N 0.950 122.311 121.223 0.231 0.000 2.046 80 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 80 L C 1.521 178.537 176.870 0.243 0.000 1.077 80 L CA 1.723 56.684 54.840 0.202 0.000 0.747 80 L CB -0.661 41.526 42.059 0.213 0.000 0.896 80 L HN 0.105 nan 8.230 nan 0.000 0.432 81 N N 0.041 118.904 118.700 0.273 0.000 2.149 81 N HA -0.205 4.533 4.740 -0.003 0.000 0.188 81 N C 1.825 177.406 175.510 0.119 0.000 1.019 81 N CA 1.422 54.597 53.050 0.208 0.000 0.857 81 N CB -0.182 38.404 38.487 0.166 0.000 0.997 81 N HN 0.414 nan 8.380 nan 0.000 0.426 82 K N 0.494 120.950 120.400 0.094 0.000 2.103 82 K HA 0.089 4.407 4.320 -0.003 0.000 0.204 82 K C 1.851 178.473 176.600 0.037 0.000 1.052 82 K CA 0.772 57.088 56.287 0.049 0.000 0.945 82 K CB 0.086 32.607 32.500 0.034 0.000 0.722 82 K HN 0.079 nan 8.250 nan 0.000 0.443 83 R N -0.099 120.429 120.500 0.046 0.000 2.299 83 R HA 0.058 4.396 4.340 -0.003 0.000 0.197 83 R C 0.012 176.327 176.300 0.025 0.000 0.971 83 R CA 0.434 56.538 56.100 0.006 0.000 1.030 83 R CB 0.345 30.620 30.300 -0.041 0.000 0.932 83 R HN -0.032 nan 8.270 nan 0.000 0.477 84 T N 1.157 115.773 114.554 0.103 0.000 2.767 84 T HA 0.083 4.431 4.350 -0.003 0.000 0.288 84 T C -0.200 174.511 174.700 0.017 0.000 0.963 84 T CA -0.466 61.742 62.100 0.181 0.000 1.019 84 T CB 1.471 70.585 68.868 0.410 0.000 0.923 84 T HN -0.027 nan 8.240 nan 0.000 0.468 85 Q N 2.868 122.629 119.800 -0.066 0.000 2.379 85 Q HA -0.026 4.312 4.340 -0.003 0.000 0.320 85 Q C 0.102 175.816 176.000 -0.477 0.000 1.153 85 Q CA 0.936 56.594 55.803 -0.241 0.000 0.993 85 Q CB 0.324 28.891 28.738 -0.285 0.000 1.265 85 Q HN 0.533 nan 8.270 nan 0.000 0.423 86 D N 1.309 121.466 120.400 -0.405 0.000 2.387 86 D HA 0.130 4.768 4.640 -0.003 0.000 0.251 86 D C -0.153 175.697 176.300 -0.750 0.000 1.141 86 D CA -0.005 53.755 54.000 -0.401 0.000 0.987 86 D CB 0.361 41.071 40.800 -0.150 0.000 1.116 86 D HN 0.563 nan 8.370 nan 0.000 0.491 87 F N -0.271 119.428 119.950 -0.418 0.000 2.764 87 F HA 0.103 4.628 4.527 -0.003 0.000 0.310 87 F C 0.789 175.870 175.800 -1.198 0.000 1.124 87 F CA -0.764 56.700 58.000 -0.894 0.000 1.252 87 F CB 0.093 38.641 39.000 -0.754 0.000 1.010 87 F HN 0.476 nan 8.300 nan 0.000 0.518 88 W N 0.169 121.507 121.300 0.062 0.000 2.338 88 W HA -0.427 4.231 4.660 -0.004 0.000 0.294 88 W C 1.839 178.394 176.519 0.059 0.000 1.426 88 W CA 1.375 58.745 57.345 0.042 0.000 1.387 88 W CB -1.435 28.039 29.460 0.022 0.000 0.897 88 W HN 0.179 nan 8.180 nan 0.000 0.509 89 E N 1.737 122.307 120.200 0.617 0.000 2.130 89 E HA -0.180 4.168 4.350 -0.003 0.000 0.196 89 E C 1.654 178.353 176.600 0.165 0.000 0.998 89 E CA 2.921 59.538 56.400 0.361 0.000 0.806 89 E CB -0.265 29.687 29.700 0.421 0.000 0.738 89 E HN 0.400 nan 8.360 nan 0.000 0.459 90 V N 0.996 120.921 119.914 0.020 0.000 3.226 90 V HA 0.022 4.140 4.120 -0.003 0.000 0.385 90 V C 1.511 177.512 176.094 -0.155 0.000 1.268 90 V CA 0.290 62.508 62.300 -0.136 0.000 1.443 90 V CB -0.699 30.952 31.823 -0.287 0.000 1.290 90 V HN 0.213 nan 8.190 nan 0.000 0.490 91 Q N 0.998 120.778 119.800 -0.033 0.000 1.991 91 Q HA -0.243 4.094 4.340 -0.003 0.000 0.213 91 Q C 1.615 177.605 176.000 -0.016 0.000 1.022 91 Q CA 2.405 58.210 55.803 0.003 0.000 0.877 91 Q CB -0.405 28.369 28.738 0.060 0.000 0.970 91 Q HN 0.602 nan 8.270 nan 0.000 0.414 92 L N -0.616 120.596 121.223 -0.018 0.000 3.267 92 L HA 0.525 4.863 4.340 -0.003 0.000 0.289 92 L C 0.228 177.032 176.870 -0.110 0.000 1.260 92 L CA 1.118 55.920 54.840 -0.063 0.000 1.034 92 L CB 0.824 42.901 42.059 0.029 0.000 1.413 92 L HN 0.599 nan 8.230 nan 0.000 0.594 93 G N -0.155 108.569 108.800 -0.127 0.000 2.433 93 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.211 93 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.211 93 G C -0.385 174.502 174.900 -0.021 0.000 1.214 93 G CA -0.134 44.897 45.100 -0.115 0.000 1.271 93 G HN 0.133 nan 8.290 nan 0.000 0.503 94 I N 2.572 123.179 120.570 0.062 0.000 3.023 94 I HA 0.462 4.630 4.170 -0.003 0.000 0.312 94 I C -1.849 174.399 176.117 0.219 0.000 1.056 94 I CA -2.150 59.222 61.300 0.120 0.000 1.033 94 I CB 2.069 40.134 38.000 0.107 0.000 1.233 94 I HN 0.245 nan 8.210 nan 0.000 0.462 95 P HA -0.128 nan 4.420 nan 0.000 0.272 95 P C -0.963 176.473 177.300 0.226 0.000 1.210 95 P CA 0.501 63.708 63.100 0.178 0.000 0.789 95 P CB 0.182 31.950 31.700 0.113 0.000 0.849 96 H N 1.990 121.062 119.070 0.003 0.000 2.481 96 H HA 0.338 4.892 4.556 -0.003 0.000 0.333 96 H C -2.363 172.825 175.328 -0.232 0.000 1.066 96 H CA -2.265 53.615 56.048 -0.278 0.000 1.209 96 H CB 0.895 30.447 29.762 -0.350 0.000 1.445 96 H HN 0.173 nan 8.280 nan 0.000 0.488 97 P HA 0.134 nan 4.420 nan 0.000 0.271 97 P C 0.230 177.167 177.300 -0.604 0.000 1.220 97 P CA -0.218 62.564 63.100 -0.530 0.000 0.768 97 P CB 0.953 32.415 31.700 -0.397 0.000 0.848 98 A N 3.155 125.822 122.820 -0.256 0.000 2.119 98 A HA 0.105 4.423 4.320 -0.003 0.000 0.216 98 A C 1.918 179.407 177.584 -0.159 0.000 1.152 98 A CA 1.368 53.315 52.037 -0.150 0.000 0.708 98 A CB -0.930 18.035 19.000 -0.058 0.000 0.805 98 A HN 0.622 nan 8.150 nan 0.000 0.460 99 G N -1.015 107.684 108.800 -0.167 0.000 3.042 99 G HA2 0.229 4.187 3.960 -0.003 0.000 0.212 99 G HA3 0.229 4.187 3.960 -0.003 0.000 0.212 99 G C 1.167 175.977 174.900 -0.149 0.000 1.166 99 G CA 0.565 45.587 45.100 -0.131 0.000 0.767 99 G HN 0.393 nan 8.290 nan 0.000 0.546 100 L N 1.421 122.520 121.223 -0.207 0.000 2.072 100 L HA 0.111 4.449 4.340 -0.003 0.000 0.205 100 L C 2.720 179.475 176.870 -0.192 0.000 1.079 100 L CA 1.998 56.728 54.840 -0.183 0.000 0.752 100 L CB -0.253 41.668 42.059 -0.230 0.000 0.906 100 L HN 0.312 nan 8.230 nan 0.000 0.436 101 K N -0.705 119.570 120.400 -0.208 0.000 2.574 101 K HA -0.113 4.205 4.320 -0.003 0.000 0.193 101 K C 1.009 177.467 176.600 -0.235 0.000 1.035 101 K CA 1.124 57.267 56.287 -0.239 0.000 0.982 101 K CB -0.251 32.137 32.500 -0.186 0.000 0.795 101 K HN 0.345 nan 8.250 nan 0.000 0.491 102 K N 0.911 121.203 120.400 -0.179 0.000 2.399 102 K HA 0.163 4.481 4.320 -0.003 0.000 0.204 102 K C -0.285 176.233 176.600 -0.136 0.000 1.023 102 K CA -0.217 55.983 56.287 -0.144 0.000 1.127 102 K CB 0.562 33.001 32.500 -0.101 0.000 0.856 102 K HN 0.004 nan 8.250 nan 0.000 0.514 103 K N 1.190 121.494 120.400 -0.160 0.000 2.098 103 K HA 0.197 4.515 4.320 -0.003 0.000 0.261 103 K C 0.869 177.384 176.600 -0.141 0.000 0.987 103 K CA -0.428 55.783 56.287 -0.126 0.000 0.916 103 K CB 1.257 33.695 32.500 -0.103 0.000 1.039 103 K HN -0.241 nan 8.250 nan 0.000 0.455 104 K N 0.823 121.160 120.400 -0.105 0.000 1.988 104 K HA -0.102 4.216 4.320 -0.003 0.000 0.221 104 K C 1.043 177.630 176.600 -0.021 0.000 1.053 104 K CA 1.541 57.776 56.287 -0.087 0.000 0.959 104 K CB -0.513 31.934 32.500 -0.088 0.000 0.728 104 K HN 0.755 nan 8.250 nan 0.000 0.447 105 S N -0.522 115.099 115.700 -0.132 0.000 2.600 105 S HA 0.662 5.130 4.470 -0.003 0.000 0.300 105 S C -0.508 173.911 174.600 -0.302 0.000 1.087 105 S CA -1.069 56.984 58.200 -0.245 0.000 0.965 105 S CB 2.602 65.562 63.200 -0.400 0.000 1.089 105 S HN -0.088 nan 8.310 nan 0.000 0.496 106 V N 1.477 121.221 119.914 -0.283 0.000 2.686 106 V HA 0.604 4.722 4.120 -0.003 0.000 0.306 106 V C -0.581 175.459 176.094 -0.089 0.000 1.065 106 V CA -0.461 61.780 62.300 -0.098 0.000 0.894 106 V CB 2.155 33.931 31.823 -0.078 0.000 1.004 106 V HN 1.109 nan 8.190 nan 0.000 0.424 107 T N 3.333 117.908 114.554 0.035 0.000 2.918 107 T HA 0.671 5.019 4.350 -0.003 0.000 0.286 107 T C -0.549 174.098 174.700 -0.088 0.000 1.026 107 T CA -0.623 61.469 62.100 -0.014 0.000 1.031 107 T CB 2.049 70.960 68.868 0.070 0.000 1.046 107 T HN 0.335 nan 8.240 nan 0.000 0.479 108 V N 3.509 123.352 119.914 -0.118 0.000 2.304 108 V HA 0.357 4.475 4.120 -0.003 0.000 0.278 108 V C -0.250 175.766 176.094 -0.130 0.000 1.018 108 V CA -0.768 61.392 62.300 -0.233 0.000 0.814 108 V CB 0.505 32.207 31.823 -0.202 0.000 1.021 108 V HN 0.694 nan 8.190 nan 0.000 0.440 109 L N 3.299 124.430 121.223 -0.153 0.000 2.312 109 L HA 0.498 4.836 4.340 -0.003 0.000 0.281 109 L C 0.166 176.974 176.870 -0.104 0.000 1.070 109 L CA -0.400 54.375 54.840 -0.108 0.000 0.805 109 L CB 1.204 43.196 42.059 -0.113 0.000 1.174 109 L HN 0.494 nan 8.230 nan 0.000 0.434 110 D N 2.739 123.089 120.400 -0.083 0.000 2.422 110 D HA 0.156 4.794 4.640 -0.003 0.000 0.227 110 D C 0.497 176.728 176.300 -0.116 0.000 1.190 110 D CA -0.328 53.623 54.000 -0.082 0.000 0.905 110 D CB 1.167 41.928 40.800 -0.065 0.000 1.034 110 D HN 0.293 nan 8.370 nan 0.000 0.507 111 V N 2.053 121.875 119.914 -0.153 0.000 3.252 111 V HA 0.398 4.516 4.120 -0.003 0.000 0.350 111 V C 1.726 177.552 176.094 -0.447 0.000 1.329 111 V CA 0.120 62.275 62.300 -0.241 0.000 1.258 111 V CB 0.246 31.937 31.823 -0.220 0.000 1.208 111 V HN 0.395 nan 8.190 nan 0.000 0.462 112 G N 0.378 108.946 108.800 -0.386 0.000 2.443 112 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.219 112 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.219 112 G C 0.999 175.436 174.900 -0.772 0.000 1.131 112 G CA 0.811 45.580 45.100 -0.550 0.000 0.775 112 G HN 0.500 nan 8.290 nan 0.000 0.547 113 D N 1.050 121.156 120.400 -0.489 0.000 2.271 113 D HA -0.063 4.575 4.640 -0.003 0.000 0.207 113 D C 2.679 178.688 176.300 -0.486 0.000 0.983 113 D CA 0.996 54.767 54.000 -0.381 0.000 0.878 113 D CB -0.228 40.508 40.800 -0.107 0.000 0.920 113 D HN 0.324 nan 8.370 nan 0.000 0.479 114 A N 0.014 122.431 122.820 -0.672 0.000 1.933 114 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 114 A C 1.760 178.847 177.584 -0.828 0.000 1.175 114 A CA 1.017 52.609 52.037 -0.742 0.000 0.628 114 A CB -0.867 17.530 19.000 -1.005 0.000 0.814 114 A HN 0.222 nan 8.150 nan 0.000 0.444 115 Y N -1.029 118.800 120.300 -0.786 0.000 2.293 115 Y HA -0.098 4.450 4.550 -0.003 0.000 0.291 115 Y C 1.611 177.379 175.900 -0.220 0.000 1.137 115 Y CA 0.280 58.020 58.100 -0.600 0.000 1.202 115 Y CB -0.932 37.197 38.460 -0.551 0.000 0.990 115 Y HN 0.338 nan 8.280 nan 0.000 0.537 116 F N -0.160 119.816 119.950 0.044 0.000 2.773 116 F HA -0.042 4.483 4.527 -0.003 0.000 0.299 116 F C 1.955 177.794 175.800 0.064 0.000 1.204 116 F CA 0.470 58.518 58.000 0.080 0.000 1.454 116 F CB -1.248 37.798 39.000 0.077 0.000 1.117 116 F HN 0.079 nan 8.300 nan 0.000 0.590 117 S N -2.539 113.272 115.700 0.184 0.000 2.540 117 S HA 0.244 4.712 4.470 -0.003 0.000 0.222 117 S C 0.244 174.947 174.600 0.172 0.000 1.008 117 S CA -0.227 58.070 58.200 0.162 0.000 0.939 117 S CB -0.241 63.042 63.200 0.139 0.000 0.865 117 S HN -0.099 nan 8.310 nan 0.000 0.499 118 V N 5.211 125.235 119.914 0.184 0.000 2.407 118 V HA 0.449 4.567 4.120 -0.003 0.000 0.278 118 V C -2.313 173.879 176.094 0.163 0.000 1.037 118 V CA -2.196 60.215 62.300 0.185 0.000 0.900 118 V CB 1.189 33.146 31.823 0.223 0.000 0.983 118 V HN 0.258 nan 8.190 nan 0.000 0.459 119 P HA 0.129 nan 4.420 nan 0.000 0.271 119 P C -0.728 176.641 177.300 0.116 0.000 1.218 119 P CA -0.335 62.838 63.100 0.123 0.000 0.780 119 P CB 1.247 33.007 31.700 0.099 0.000 0.901 120 L N 2.611 123.900 121.223 0.110 0.000 2.289 120 L HA 0.364 4.702 4.340 -0.003 0.000 0.285 120 L C 0.142 177.057 176.870 0.075 0.000 1.049 120 L CA -0.518 54.371 54.840 0.081 0.000 0.804 120 L CB 0.167 42.255 42.059 0.049 0.000 1.195 120 L HN 0.256 nan 8.230 nan 0.000 0.428 121 D N 3.040 123.480 120.400 0.067 0.000 2.877 121 D HA -0.163 4.475 4.640 -0.003 0.000 0.220 121 D C 0.997 177.353 176.300 0.094 0.000 1.089 121 D CA 0.688 54.736 54.000 0.081 0.000 0.811 121 D CB 0.763 41.612 40.800 0.081 0.000 1.162 121 D HN 0.671 nan 8.370 nan 0.000 0.513 122 E N 2.515 122.758 120.200 0.071 0.000 2.077 122 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 122 E C 0.762 177.377 176.600 0.026 0.000 0.989 122 E CA 0.995 57.423 56.400 0.047 0.000 0.800 122 E CB 0.111 29.832 29.700 0.035 0.000 0.746 122 E HN 0.584 nan 8.360 nan 0.000 0.452 123 D N -0.957 119.470 120.400 0.044 0.000 2.378 123 D HA -0.088 4.550 4.640 -0.003 0.000 0.227 123 D C 1.166 177.425 176.300 -0.070 0.000 1.012 123 D CA 0.258 54.257 54.000 -0.002 0.000 0.905 123 D CB -0.155 40.669 40.800 0.040 0.000 0.895 123 D HN 0.172 nan 8.370 nan 0.000 0.532 124 F N 0.718 120.570 119.950 -0.163 0.000 2.720 124 F HA 0.171 4.696 4.527 -0.003 0.000 0.301 124 F C 1.921 177.548 175.800 -0.288 0.000 1.103 124 F CA -0.164 57.708 58.000 -0.212 0.000 1.291 124 F CB 0.376 39.332 39.000 -0.073 0.000 1.086 124 F HN -0.259 nan 8.300 nan 0.000 0.592 125 R N 1.126 121.574 120.500 -0.087 0.000 2.105 125 R HA -0.187 4.151 4.340 -0.003 0.000 0.239 125 R C 2.194 178.384 176.300 -0.183 0.000 1.135 125 R CA 1.852 57.915 56.100 -0.063 0.000 0.967 125 R CB -0.635 29.667 30.300 0.003 0.000 0.861 125 R HN 0.376 nan 8.270 nan 0.000 0.442 126 K N 0.238 120.437 120.400 -0.334 0.000 2.152 126 K HA -0.176 4.142 4.320 -0.003 0.000 0.206 126 K C 1.065 177.525 176.600 -0.233 0.000 1.048 126 K CA 1.584 57.713 56.287 -0.264 0.000 0.933 126 K CB -0.400 31.938 32.500 -0.270 0.000 0.721 126 K HN 0.199 nan 8.250 nan 0.000 0.447 127 Y N 2.498 122.529 120.300 -0.447 0.000 2.632 127 Y HA -0.011 4.537 4.550 -0.003 0.000 0.301 127 Y C 1.740 177.489 175.900 -0.252 0.000 1.172 127 Y CA 0.872 58.618 58.100 -0.590 0.000 1.328 127 Y CB -0.581 37.267 38.460 -1.021 0.000 1.016 127 Y HN 0.347 nan 8.280 nan 0.000 0.529 128 T N -3.509 111.072 114.554 0.045 0.000 3.085 128 T HA 0.563 4.911 4.350 -0.003 0.000 0.264 128 T C 0.861 175.849 174.700 0.479 0.000 1.019 128 T CA -0.031 62.248 62.100 0.298 0.000 0.910 128 T CB -0.335 68.695 68.868 0.270 0.000 1.059 128 T HN 0.177 nan 8.240 nan 0.000 0.542 129 A N 1.934 124.931 122.820 0.294 0.000 2.531 129 A HA 0.537 4.855 4.320 -0.003 0.000 0.236 129 A C -0.061 177.714 177.584 0.318 0.000 1.062 129 A CA -0.246 51.917 52.037 0.209 0.000 0.760 129 A CB -0.528 18.549 19.000 0.128 0.000 0.995 129 A HN 0.831 nan 8.150 nan 0.000 0.501 130 F N -1.117 118.891 119.950 0.098 0.000 2.662 130 F HA 0.800 5.325 4.527 -0.003 0.000 0.312 130 F C -0.506 175.306 175.800 0.020 0.000 1.113 130 F CA -0.785 57.238 58.000 0.039 0.000 0.951 130 F CB 1.489 40.494 39.000 0.008 0.000 1.344 130 F HN 0.338 nan 8.300 nan 0.000 0.462 131 T N 2.797 117.422 114.554 0.119 0.000 2.949 131 T HA 0.501 4.849 4.350 -0.003 0.000 0.300 131 T C -0.540 174.191 174.700 0.053 0.000 0.988 131 T CA -0.335 61.755 62.100 -0.017 0.000 0.993 131 T CB 1.118 69.957 68.868 -0.048 0.000 0.984 131 T HN 0.618 nan 8.240 nan 0.000 0.442 132 I N 5.693 126.300 120.570 0.061 0.000 2.452 132 I HA 0.236 4.404 4.170 -0.003 0.000 0.287 132 I C -1.888 174.215 176.117 -0.022 0.000 1.079 132 I CA -1.932 59.397 61.300 0.049 0.000 1.387 132 I CB 0.682 38.732 38.000 0.083 0.000 1.404 132 I HN 0.331 nan 8.210 nan 0.000 0.522 133 P HA 0.169 nan 4.420 nan 0.000 0.276 133 P C -0.912 176.357 177.300 -0.051 0.000 1.252 133 P CA -0.554 62.513 63.100 -0.055 0.000 0.802 133 P CB 0.871 32.532 31.700 -0.065 0.000 1.035 134 S N 0.272 115.943 115.700 -0.049 0.000 2.537 134 S HA 0.532 5.000 4.470 -0.003 0.000 0.301 134 S C 0.176 174.751 174.600 -0.043 0.000 1.092 134 S CA -0.970 57.203 58.200 -0.046 0.000 1.048 134 S CB 0.410 63.582 63.200 -0.045 0.000 1.053 134 S HN 0.277 nan 8.310 nan 0.000 0.501 135 I N 2.665 123.210 120.570 -0.042 0.000 2.710 135 I HA 0.002 4.170 4.170 -0.003 0.000 0.286 135 I C 1.254 177.351 176.117 -0.032 0.000 1.181 135 I CA 0.402 61.680 61.300 -0.037 0.000 1.430 135 I CB -0.209 37.769 38.000 -0.036 0.000 1.367 135 I HN 1.042 nan 8.210 nan 0.000 0.577 136 N N 5.500 124.183 118.700 -0.029 0.000 2.644 136 N HA -0.310 4.428 4.740 -0.003 0.000 0.248 136 N C 0.215 175.709 175.510 -0.026 0.000 1.150 136 N CA 1.318 54.353 53.050 -0.025 0.000 0.727 136 N CB -0.817 37.657 38.487 -0.022 0.000 1.091 136 N HN 0.808 nan 8.380 nan 0.000 0.556 137 N N -1.641 117.041 118.700 -0.030 0.000 2.714 137 N HA -0.219 4.519 4.740 -0.003 0.000 0.250 137 N C 0.369 175.860 175.510 -0.031 0.000 1.117 137 N CA 1.282 54.313 53.050 -0.031 0.000 0.719 137 N CB -0.738 37.732 38.487 -0.028 0.000 1.081 137 N HN 0.671 nan 8.380 nan 0.000 0.557 138 E N 0.189 120.371 120.200 -0.031 0.000 2.001 138 E HA -0.092 4.256 4.350 -0.003 0.000 0.195 138 E C 0.802 177.382 176.600 -0.034 0.000 1.002 138 E CA 1.168 57.550 56.400 -0.030 0.000 0.819 138 E CB -0.486 29.197 29.700 -0.028 0.000 0.769 138 E HN 0.403 nan 8.360 nan 0.000 0.454 139 T N 3.669 118.200 114.554 -0.038 0.000 2.724 139 T HA 0.153 4.501 4.350 -0.003 0.000 0.324 139 T C -2.156 172.515 174.700 -0.049 0.000 1.071 139 T CA -0.736 61.337 62.100 -0.045 0.000 1.061 139 T CB 0.373 69.213 68.868 -0.047 0.000 0.990 139 T HN 0.062 nan 8.240 nan 0.000 0.543 140 P HA 0.436 nan 4.420 nan 0.000 0.287 140 P C -0.111 177.143 177.300 -0.076 0.000 1.292 140 P CA -0.698 62.364 63.100 -0.063 0.000 0.879 140 P CB 0.592 32.252 31.700 -0.065 0.000 1.214 141 G N 1.141 109.894 108.800 -0.079 0.000 2.474 141 G HA2 0.207 4.165 3.960 -0.003 0.000 0.233 141 G HA3 0.207 4.165 3.960 -0.003 0.000 0.233 141 G C 0.005 174.825 174.900 -0.133 0.000 1.278 141 G CA -0.312 44.733 45.100 -0.091 0.000 0.861 141 G HN 0.371 nan 8.290 nan 0.000 0.567 142 I N 2.115 122.598 120.570 -0.145 0.000 2.337 142 I HA 0.224 4.392 4.170 -0.003 0.000 0.291 142 I C 0.787 176.687 176.117 -0.360 0.000 1.046 142 I CA -0.002 61.142 61.300 -0.260 0.000 1.324 142 I CB 0.442 38.332 38.000 -0.184 0.000 1.409 142 I HN 0.384 nan 8.210 nan 0.000 0.494 143 R N 6.158 126.379 120.500 -0.464 0.000 2.407 143 R HA 0.652 4.990 4.340 -0.003 0.000 0.303 143 R C -1.331 174.555 176.300 -0.690 0.000 0.981 143 R CA -0.619 55.206 56.100 -0.459 0.000 0.905 143 R CB 1.634 31.760 30.300 -0.291 0.000 1.099 143 R HN 0.405 nan 8.270 nan 0.000 0.459 144 Y N 0.077 119.996 120.300 -0.635 0.000 2.581 144 Y HA 0.229 4.777 4.550 -0.003 0.000 0.345 144 Y C 0.009 175.608 175.900 -0.501 0.000 1.036 144 Y CA -0.983 56.752 58.100 -0.609 0.000 1.042 144 Y CB 2.196 40.166 38.460 -0.817 0.000 1.289 144 Y HN 0.517 nan 8.280 nan 0.000 0.471 145 Q N -0.108 119.643 119.800 -0.082 0.000 2.496 145 Q HA 0.566 4.904 4.340 -0.003 0.000 0.286 145 Q C -1.996 174.027 176.000 0.038 0.000 1.103 145 Q CA -1.097 54.725 55.803 0.032 0.000 0.813 145 Q CB 2.280 31.042 28.738 0.039 0.000 1.444 145 Q HN 0.691 nan 8.270 nan 0.000 0.443 146 Y N 0.811 121.189 120.300 0.130 0.000 2.320 146 Y HA 0.264 4.812 4.550 -0.003 0.000 0.324 146 Y C 0.791 176.727 175.900 0.060 0.000 1.190 146 Y CA -0.137 58.031 58.100 0.114 0.000 1.215 146 Y CB 1.341 39.891 38.460 0.149 0.000 1.221 146 Y HN 0.704 nan 8.280 nan 0.000 0.486 147 N N 0.990 119.827 118.700 0.230 0.000 2.220 147 N HA 0.076 4.814 4.740 -0.003 0.000 0.195 147 N C -0.629 174.992 175.510 0.185 0.000 1.123 147 N CA 0.432 53.575 53.050 0.155 0.000 0.874 147 N CB 1.004 39.547 38.487 0.093 0.000 0.995 147 N HN 0.355 nan 8.380 nan 0.000 0.498 148 V N -2.260 117.823 119.914 0.282 0.000 3.102 148 V HA 0.492 4.610 4.120 -0.003 0.000 0.312 148 V C 0.174 176.410 176.094 0.236 0.000 1.135 148 V CA -1.235 61.227 62.300 0.269 0.000 1.022 148 V CB 1.765 33.792 31.823 0.340 0.000 1.056 148 V HN -0.117 nan 8.190 nan 0.000 0.436 149 L N 2.754 124.086 121.223 0.181 0.000 2.737 149 L HA 0.138 4.476 4.340 -0.003 0.000 0.279 149 L C -2.133 174.772 176.870 0.058 0.000 1.200 149 L CA -0.395 54.502 54.840 0.096 0.000 0.952 149 L CB -0.209 41.868 42.059 0.031 0.000 1.240 149 L HN 0.537 nan 8.230 nan 0.000 0.486 150 P HA 0.189 nan 4.420 nan 0.000 0.286 150 P C -1.005 176.282 177.300 -0.021 0.000 1.261 150 P CA -0.731 62.163 63.100 -0.344 0.000 0.821 150 P CB 0.703 31.926 31.700 -0.795 0.000 1.013 151 Q N 0.788 120.702 119.800 0.190 0.000 2.330 151 Q HA 0.331 4.669 4.340 -0.003 0.000 0.279 151 Q C 1.240 177.411 176.000 0.285 0.000 1.024 151 Q CA 1.105 57.035 55.803 0.210 0.000 0.900 151 Q CB -0.210 28.661 28.738 0.222 0.000 1.221 151 Q HN 0.870 nan 8.270 nan 0.000 0.396 152 G N 1.570 110.516 108.800 0.243 0.000 2.258 152 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.233 152 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.233 152 G C -0.558 174.557 174.900 0.358 0.000 1.006 152 G CA -0.126 45.183 45.100 0.349 0.000 0.620 152 G HN 0.676 nan 8.290 nan 0.000 0.511 153 W N 3.604 124.886 121.300 -0.029 0.000 2.266 153 W HA 0.579 5.237 4.660 -0.003 0.000 0.317 153 W C 1.609 177.975 176.519 -0.255 0.000 1.310 153 W CA -0.305 56.876 57.345 -0.274 0.000 1.207 153 W CB 0.862 29.975 29.460 -0.580 0.000 1.199 153 W HN 0.301 nan 8.180 nan 0.000 0.544 154 K N 3.413 123.441 120.400 -0.619 0.000 2.283 154 K HA -0.006 4.312 4.320 -0.003 0.000 0.202 154 K C 1.740 177.654 176.600 -1.144 0.000 1.048 154 K CA 1.507 57.389 56.287 -0.675 0.000 0.948 154 K CB -0.481 31.793 32.500 -0.376 0.000 0.742 154 K HN 0.617 nan 8.250 nan 0.000 0.458 155 G N 0.950 108.395 108.800 -2.258 0.000 2.422 155 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.218 155 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.218 155 G C 1.344 175.276 174.900 -1.614 0.000 1.146 155 G CA 0.816 44.361 45.100 -2.592 0.000 0.769 155 G HN 0.357 nan 8.290 nan 0.000 0.547 156 S N 1.855 116.863 115.700 -1.154 0.000 2.354 156 S HA -0.094 4.374 4.470 -0.003 0.000 0.219 156 S C 0.178 174.307 174.600 -0.785 0.000 1.035 156 S CA 1.676 59.358 58.200 -0.864 0.000 1.037 156 S CB -1.060 61.416 63.200 -1.207 0.000 0.956 156 S HN 0.316 nan 8.310 nan 0.000 0.428 157 P HA -0.043 nan 4.420 nan 0.000 0.218 157 P C 1.118 178.259 177.300 -0.265 0.000 1.146 157 P CA 1.473 64.432 63.100 -0.234 0.000 0.813 157 P CB -0.126 31.430 31.700 -0.240 0.000 0.778 158 A N -1.081 121.413 122.820 -0.543 0.000 1.935 158 A HA -0.025 4.293 4.320 -0.003 0.000 0.214 158 A C 2.160 179.445 177.584 -0.498 0.000 1.178 158 A CA 0.830 52.505 52.037 -0.603 0.000 0.640 158 A CB -1.298 17.072 19.000 -1.049 0.000 0.825 158 A HN 0.105 nan 8.150 nan 0.000 0.447 159 I N -1.958 118.312 120.570 -0.500 0.000 2.546 159 I HA -0.119 4.049 4.170 -0.003 0.000 0.255 159 I C 1.837 177.933 176.117 -0.035 0.000 1.163 159 I CA 0.939 62.086 61.300 -0.255 0.000 1.457 159 I CB -0.030 37.850 38.000 -0.199 0.000 1.092 159 I HN 0.386 nan 8.210 nan 0.000 0.434 160 F N 0.984 120.849 119.950 -0.143 0.000 2.765 160 F HA 0.058 4.583 4.527 -0.003 0.000 0.302 160 F C 2.150 177.926 175.800 -0.039 0.000 1.111 160 F CA 0.337 58.325 58.000 -0.020 0.000 1.359 160 F CB -0.272 38.805 39.000 0.129 0.000 1.097 160 F HN 0.012 nan 8.300 nan 0.000 0.577 161 Q N 0.154 119.896 119.800 -0.096 0.000 2.014 161 Q HA -0.243 4.095 4.340 -0.003 0.000 0.207 161 Q C 2.450 178.330 176.000 -0.200 0.000 0.993 161 Q CA 2.809 58.532 55.803 -0.132 0.000 0.850 161 Q CB -0.163 28.503 28.738 -0.119 0.000 0.916 161 Q HN 0.490 nan 8.270 nan 0.000 0.417 162 S N -0.652 114.938 115.700 -0.183 0.000 2.399 162 S HA -0.110 4.358 4.470 -0.003 0.000 0.231 162 S C 2.043 176.492 174.600 -0.251 0.000 1.022 162 S CA 1.376 59.478 58.200 -0.163 0.000 0.983 162 S CB -0.265 62.877 63.200 -0.097 0.000 0.803 162 S HN 0.256 nan 8.310 nan 0.000 0.480 163 S N 1.506 116.933 115.700 -0.455 0.000 2.368 163 S HA 0.058 4.526 4.470 -0.003 0.000 0.224 163 S C 1.799 176.044 174.600 -0.592 0.000 1.029 163 S CA 1.354 59.186 58.200 -0.613 0.000 0.988 163 S CB -0.460 62.067 63.200 -1.121 0.000 0.838 163 S HN 0.474 nan 8.310 nan 0.000 0.462 164 M N 2.069 121.274 119.600 -0.659 0.000 2.067 164 M HA -0.117 4.361 4.480 -0.003 0.000 0.260 164 M C 2.052 178.236 176.300 -0.193 0.000 1.069 164 M CA 1.673 56.789 55.300 -0.305 0.000 1.117 164 M CB -1.335 31.187 32.600 -0.130 0.000 1.334 164 M HN 0.232 nan 8.290 nan 0.000 0.407 165 T N 0.735 115.189 114.554 -0.167 0.000 2.570 165 T HA -0.264 4.084 4.350 -0.003 0.000 0.266 165 T C 1.744 176.373 174.700 -0.118 0.000 1.071 165 T CA 2.257 64.289 62.100 -0.114 0.000 1.172 165 T CB -0.481 68.334 68.868 -0.089 0.000 0.864 165 T HN 0.427 nan 8.240 nan 0.000 0.421 166 K N 0.593 120.920 120.400 -0.123 0.000 2.074 166 K HA -0.073 4.245 4.320 -0.003 0.000 0.209 166 K C 2.276 178.789 176.600 -0.144 0.000 1.048 166 K CA 1.475 57.701 56.287 -0.101 0.000 0.926 166 K CB -0.447 32.009 32.500 -0.074 0.000 0.713 166 K HN 0.389 nan 8.250 nan 0.000 0.444 167 I N 0.717 121.172 120.570 -0.192 0.000 2.394 167 I HA -0.216 3.952 4.170 -0.003 0.000 0.251 167 I C 1.821 177.752 176.117 -0.311 0.000 1.136 167 I CA 1.118 62.242 61.300 -0.294 0.000 1.425 167 I CB -0.106 37.767 38.000 -0.212 0.000 1.079 167 I HN 0.152 nan 8.210 nan 0.000 0.425 168 L N -0.185 120.897 121.223 -0.236 0.000 2.640 168 L HA 0.057 4.395 4.340 -0.003 0.000 0.230 168 L C 2.079 178.856 176.870 -0.155 0.000 1.123 168 L CA -0.037 54.657 54.840 -0.244 0.000 0.900 168 L CB -0.014 41.939 42.059 -0.177 0.000 1.146 168 L HN 0.076 nan 8.230 nan 0.000 0.484 169 E N 1.372 121.494 120.200 -0.129 0.000 2.038 169 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 169 E C -0.625 175.937 176.600 -0.062 0.000 1.000 169 E CA 1.725 58.080 56.400 -0.075 0.000 0.803 169 E CB -0.917 28.749 29.700 -0.057 0.000 0.750 169 E HN 0.196 nan 8.360 nan 0.000 0.448 170 P HA -0.183 nan 4.420 nan 0.000 0.217 170 P C 1.236 178.501 177.300 -0.059 0.000 1.162 170 P CA 1.317 64.395 63.100 -0.037 0.000 0.901 170 P CB -0.214 31.495 31.700 0.015 0.000 0.793 171 F N -0.106 119.673 119.950 -0.285 0.000 2.558 171 F HA -0.006 4.519 4.527 -0.003 0.000 0.298 171 F C 1.793 177.494 175.800 -0.165 0.000 1.119 171 F CA 1.209 59.047 58.000 -0.270 0.000 1.451 171 F CB -0.084 38.652 39.000 -0.440 0.000 1.091 171 F HN -0.203 nan 8.300 nan 0.000 0.563 172 K N -0.223 120.191 120.400 0.024 0.000 2.314 172 K HA -0.056 4.262 4.320 -0.003 0.000 0.198 172 K C 2.022 178.586 176.600 -0.059 0.000 1.045 172 K CA 0.261 56.548 56.287 -0.000 0.000 0.988 172 K CB 0.083 32.592 32.500 0.015 0.000 0.783 172 K HN 0.155 nan 8.250 nan 0.000 0.484 173 K N 1.650 122.007 120.400 -0.071 0.000 2.001 173 K HA -0.150 4.168 4.320 -0.003 0.000 0.208 173 K C 1.657 178.195 176.600 -0.103 0.000 1.048 173 K CA 1.403 57.648 56.287 -0.069 0.000 0.932 173 K CB 0.145 32.614 32.500 -0.052 0.000 0.715 173 K HN 0.097 nan 8.250 nan 0.000 0.437 174 Q N 0.105 119.808 119.800 -0.163 0.000 2.541 174 Q HA -0.005 4.333 4.340 -0.003 0.000 0.215 174 Q C -0.453 175.399 176.000 -0.247 0.000 0.977 174 Q CA 0.427 56.105 55.803 -0.210 0.000 0.934 174 Q CB 0.180 28.746 28.738 -0.287 0.000 0.988 174 Q HN 0.227 nan 8.270 nan 0.000 0.521 175 N N -0.265 118.305 118.700 -0.216 0.000 2.976 175 N HA 0.097 4.835 4.740 -0.003 0.000 0.220 175 N C -2.570 172.891 175.510 -0.081 0.000 1.428 175 N CA -0.602 52.344 53.050 -0.174 0.000 0.748 175 N CB 1.528 39.852 38.487 -0.271 0.000 1.484 175 N HN -0.049 nan 8.380 nan 0.000 0.578 176 P HA 0.107 nan 4.420 nan 0.000 0.240 176 P C 0.215 177.504 177.300 -0.020 0.000 1.190 176 P CA 0.798 63.878 63.100 -0.033 0.000 0.781 176 P CB 0.497 32.178 31.700 -0.033 0.000 0.931 177 D N -0.568 119.820 120.400 -0.020 0.000 2.336 177 D HA 0.126 4.764 4.640 -0.003 0.000 0.228 177 D C 0.124 176.429 176.300 0.008 0.000 1.120 177 D CA 0.212 54.206 54.000 -0.010 0.000 0.839 177 D CB -0.041 40.752 40.800 -0.012 0.000 0.932 177 D HN 0.171 nan 8.370 nan 0.000 0.509 178 I N 0.574 121.155 120.570 0.019 0.000 2.404 178 I HA 0.144 4.312 4.170 -0.003 0.000 0.293 178 I C -0.116 176.028 176.117 0.045 0.000 0.992 178 I CA -0.961 60.371 61.300 0.053 0.000 1.149 178 I CB 2.136 40.195 38.000 0.098 0.000 1.315 178 I HN -0.334 nan 8.210 nan 0.000 0.446 179 V N 7.267 127.205 119.914 0.041 0.000 2.427 179 V HA 0.516 4.634 4.120 -0.003 0.000 0.286 179 V C 0.001 176.134 176.094 0.064 0.000 1.034 179 V CA -0.522 61.795 62.300 0.029 0.000 0.893 179 V CB 1.544 33.359 31.823 -0.012 0.000 0.982 179 V HN 0.447 nan 8.190 nan 0.000 0.452 180 I N 4.872 125.487 120.570 0.075 0.000 2.533 180 I HA 0.476 4.644 4.170 -0.003 0.000 0.290 180 I C -1.528 174.698 176.117 0.182 0.000 1.056 180 I CA -0.728 60.636 61.300 0.107 0.000 1.057 180 I CB 2.072 40.102 38.000 0.051 0.000 1.240 180 I HN 0.620 nan 8.210 nan 0.000 0.423 181 Y N 5.723 126.076 120.300 0.088 0.000 2.421 181 Y HA 0.378 4.926 4.550 -0.003 0.000 0.339 181 Y C -0.908 175.129 175.900 0.229 0.000 0.996 181 Y CA -0.727 57.440 58.100 0.112 0.000 1.046 181 Y CB 1.805 40.297 38.460 0.054 0.000 1.226 181 Y HN 0.546 nan 8.280 nan 0.000 0.445 182 Q N 5.449 124.949 119.800 -0.500 0.000 2.290 182 Q HA 0.335 4.673 4.340 -0.003 0.000 0.259 182 Q C -2.165 173.509 176.000 -0.543 0.000 0.941 182 Q CA -0.792 54.822 55.803 -0.314 0.000 0.912 182 Q CB 1.096 29.736 28.738 -0.164 0.000 1.244 182 Q HN 0.748 nan 8.270 nan 0.000 0.441 183 Y N 7.182 127.363 120.300 -0.200 0.000 2.332 183 Y HA 0.261 4.809 4.550 -0.003 0.000 0.326 183 Y C 0.050 176.027 175.900 0.127 0.000 0.978 183 Y CA -0.516 57.551 58.100 -0.055 0.000 1.205 183 Y CB 0.643 39.173 38.460 0.116 0.000 1.131 183 Y HN 0.892 nan 8.280 nan 0.000 0.462 184 M N 1.457 120.768 119.600 -0.482 0.000 7.319 184 M HA -0.406 4.072 4.480 -0.003 0.000 0.321 184 M C 0.485 176.834 176.300 0.083 0.000 0.480 184 M CA 2.051 57.216 55.300 -0.224 0.000 1.311 184 M CB -1.485 31.003 32.600 -0.186 0.000 0.421 184 M HN 0.658 nan 8.290 nan 0.000 0.811 185 D N 1.500 122.014 120.400 0.191 0.000 2.338 185 D HA 0.188 4.826 4.640 -0.003 0.000 0.239 185 D C -0.178 176.173 176.300 0.086 0.000 1.095 185 D CA 0.615 54.717 54.000 0.171 0.000 0.888 185 D CB -0.114 40.779 40.800 0.154 0.000 0.899 185 D HN 0.277 nan 8.370 nan 0.000 0.525 186 D N -0.118 120.374 120.400 0.153 0.000 2.490 186 D HA 0.417 5.055 4.640 -0.003 0.000 0.232 186 D C -0.860 175.477 176.300 0.061 0.000 1.053 186 D CA -0.634 53.431 54.000 0.108 0.000 0.914 186 D CB 2.391 43.346 40.800 0.259 0.000 1.431 186 D HN -0.157 nan 8.370 nan 0.000 0.483 187 L N 1.871 123.049 121.223 -0.075 0.000 2.381 187 L HA 0.377 4.715 4.340 -0.003 0.000 0.274 187 L C -1.652 175.148 176.870 -0.116 0.000 0.988 187 L CA -0.550 54.268 54.840 -0.037 0.000 0.824 187 L CB 1.189 43.203 42.059 -0.075 0.000 1.263 187 L HN 0.261 nan 8.230 nan 0.000 0.410 188 Y N 4.334 124.680 120.300 0.077 0.000 2.369 188 Y HA 0.570 5.119 4.550 -0.003 0.000 0.337 188 Y C -0.282 175.660 175.900 0.070 0.000 0.961 188 Y CA -0.696 57.468 58.100 0.106 0.000 1.186 188 Y CB 1.591 40.168 38.460 0.195 0.000 1.139 188 Y HN 0.232 nan 8.280 nan 0.000 0.494 189 V N 3.094 123.083 119.914 0.124 0.000 2.350 189 V HA 0.741 4.859 4.120 -0.003 0.000 0.285 189 V C 0.251 176.431 176.094 0.144 0.000 1.014 189 V CA -0.822 61.537 62.300 0.099 0.000 0.831 189 V CB 1.357 33.189 31.823 0.015 0.000 1.000 189 V HN 0.887 nan 8.190 nan 0.000 0.433 190 G N 2.886 111.758 108.800 0.120 0.000 2.557 190 G HA2 0.662 4.620 3.960 -0.003 0.000 0.310 190 G HA3 0.662 4.620 3.960 -0.003 0.000 0.310 190 G C -0.390 174.565 174.900 0.092 0.000 1.328 190 G CA -0.365 44.790 45.100 0.092 0.000 0.945 190 G HN 0.837 nan 8.290 nan 0.000 0.494 191 S N 0.476 116.260 115.700 0.138 0.000 2.566 191 S HA 0.576 5.044 4.470 -0.003 0.000 0.298 191 S C -0.655 173.957 174.600 0.021 0.000 1.083 191 S CA -0.903 57.365 58.200 0.114 0.000 0.978 191 S CB 2.198 65.537 63.200 0.232 0.000 1.073 191 S HN 0.501 nan 8.310 nan 0.000 0.491 192 D N 1.407 121.809 120.400 0.003 0.000 3.139 192 D HA 0.307 4.945 4.640 -0.003 0.000 0.268 192 D C 0.670 176.968 176.300 -0.004 0.000 1.322 192 D CA -0.459 53.527 54.000 -0.024 0.000 0.940 192 D CB 0.001 40.778 40.800 -0.039 0.000 1.050 192 D HN 0.397 nan 8.370 nan 0.000 0.503 193 L N -0.455 120.784 121.223 0.026 0.000 2.276 193 L HA 0.276 4.614 4.340 -0.003 0.000 0.194 193 L C 0.496 177.386 176.870 0.034 0.000 1.099 193 L CA 0.619 55.487 54.840 0.046 0.000 0.800 193 L CB 0.214 42.335 42.059 0.102 0.000 0.994 193 L HN 0.215 nan 8.230 nan 0.000 0.475 194 E N -0.943 119.285 120.200 0.047 0.000 4.598 194 E HA -0.049 4.299 4.350 -0.003 0.000 0.359 194 E C 0.001 176.647 176.600 0.076 0.000 1.097 194 E CA -0.088 56.333 56.400 0.035 0.000 0.844 194 E CB 0.381 30.098 29.700 0.029 0.000 1.107 194 E HN 0.099 nan 8.360 nan 0.000 0.602 195 I N 3.898 124.498 120.570 0.049 0.000 2.147 195 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 195 I C 1.858 178.054 176.117 0.132 0.000 1.059 195 I CA 3.112 64.465 61.300 0.089 0.000 1.320 195 I CB -0.200 37.834 38.000 0.057 0.000 1.021 195 I HN 0.637 nan 8.210 nan 0.000 0.415 196 G N -1.735 107.118 108.800 0.088 0.000 2.408 196 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.213 196 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.213 196 G C 1.519 176.464 174.900 0.076 0.000 1.177 196 G CA 0.598 45.743 45.100 0.075 0.000 0.802 196 G HN 0.471 nan 8.290 nan 0.000 0.533 197 Q N -0.445 119.399 119.800 0.073 0.000 1.985 197 Q HA -0.254 4.084 4.340 -0.003 0.000 0.207 197 Q C 2.276 178.327 176.000 0.086 0.000 0.996 197 Q CA 1.837 57.678 55.803 0.065 0.000 0.851 197 Q CB -0.413 28.360 28.738 0.057 0.000 0.921 197 Q HN 0.669 nan 8.270 nan 0.000 0.418 198 H N 0.410 119.496 119.070 0.027 0.000 2.265 198 H HA -0.183 4.371 4.556 -0.003 0.000 0.293 198 H C 2.064 177.418 175.328 0.043 0.000 1.089 198 H CA 2.303 58.373 56.048 0.036 0.000 1.244 198 H CB -0.007 29.776 29.762 0.034 0.000 1.355 198 H HN 0.203 nan 8.280 nan 0.000 0.485 199 R N -0.217 120.324 120.500 0.069 0.000 2.105 199 R HA -0.112 4.226 4.340 -0.003 0.000 0.239 199 R C 2.742 179.017 176.300 -0.042 0.000 1.135 199 R CA 1.998 58.096 56.100 -0.002 0.000 0.967 199 R CB -0.399 29.963 30.300 0.105 0.000 0.861 199 R HN 0.613 nan 8.270 nan 0.000 0.442 200 T N -0.733 113.817 114.554 -0.006 0.000 2.788 200 T HA -0.128 4.220 4.350 -0.003 0.000 0.268 200 T C 1.645 176.346 174.700 0.003 0.000 1.044 200 T CA 1.038 63.141 62.100 0.005 0.000 1.139 200 T CB -0.086 68.794 68.868 0.019 0.000 0.867 200 T HN 0.202 nan 8.240 nan 0.000 0.454 201 K N 0.119 120.505 120.400 -0.023 0.000 2.365 201 K HA 0.088 4.406 4.320 -0.003 0.000 0.199 201 K C 1.882 178.500 176.600 0.030 0.000 1.045 201 K CA 0.404 56.717 56.287 0.043 0.000 0.962 201 K CB -0.124 32.396 32.500 0.034 0.000 0.759 201 K HN 0.326 nan 8.250 nan 0.000 0.469 202 I N 1.181 121.683 120.570 -0.112 0.000 2.233 202 I HA -0.180 3.988 4.170 -0.003 0.000 0.243 202 I C 2.387 178.467 176.117 -0.062 0.000 1.093 202 I CA 1.383 62.608 61.300 -0.124 0.000 1.380 202 I CB -0.969 36.943 38.000 -0.147 0.000 1.067 202 I HN 0.134 nan 8.210 nan 0.000 0.413 203 E N 1.322 121.507 120.200 -0.025 0.000 2.110 203 E HA -0.269 4.079 4.350 -0.003 0.000 0.193 203 E C 2.115 178.737 176.600 0.036 0.000 0.988 203 E CA 1.722 58.124 56.400 0.004 0.000 0.804 203 E CB -0.214 29.495 29.700 0.014 0.000 0.745 203 E HN 0.510 nan 8.360 nan 0.000 0.458 204 E N -0.363 119.882 120.200 0.074 0.000 2.038 204 E HA -0.224 4.124 4.350 -0.003 0.000 0.195 204 E C 2.121 178.838 176.600 0.195 0.000 1.000 204 E CA 1.429 57.927 56.400 0.163 0.000 0.803 204 E CB -0.344 29.486 29.700 0.218 0.000 0.750 204 E HN 0.361 nan 8.360 nan 0.000 0.448 205 L N 1.097 122.345 121.223 0.041 0.000 2.131 205 L HA -0.107 4.231 4.340 -0.003 0.000 0.210 205 L C 2.551 179.304 176.870 -0.195 0.000 1.092 205 L CA 1.598 56.173 54.840 -0.441 0.000 0.759 205 L CB -0.297 41.230 42.059 -0.886 0.000 0.903 205 L HN 0.049 nan 8.230 nan 0.000 0.435 206 R N -1.269 119.177 120.500 -0.090 0.000 2.081 206 R HA -0.148 4.190 4.340 -0.003 0.000 0.235 206 R C 2.299 178.618 176.300 0.032 0.000 1.131 206 R CA 1.382 57.459 56.100 -0.039 0.000 0.960 206 R CB -0.092 30.190 30.300 -0.031 0.000 0.856 206 R HN 0.433 nan 8.270 nan 0.000 0.436 207 Q N -0.470 119.370 119.800 0.067 0.000 2.084 207 Q HA -0.214 4.124 4.340 -0.003 0.000 0.202 207 Q C 2.017 178.117 176.000 0.167 0.000 0.978 207 Q CA 1.425 57.289 55.803 0.102 0.000 0.844 207 Q CB -0.628 28.174 28.738 0.107 0.000 0.898 207 Q HN 0.530 nan 8.270 nan 0.000 0.426 208 H N 0.788 119.916 119.070 0.097 0.000 2.353 208 H HA -0.055 4.499 4.556 -0.003 0.000 0.300 208 H C 2.067 177.496 175.328 0.167 0.000 1.090 208 H CA 1.304 57.442 56.048 0.150 0.000 1.327 208 H CB -0.078 29.723 29.762 0.065 0.000 1.383 208 H HN 0.165 nan 8.280 nan 0.000 0.508 209 L N 0.001 121.375 121.223 0.251 0.000 2.083 209 L HA -0.179 4.159 4.340 -0.003 0.000 0.209 209 L C 2.790 179.773 176.870 0.187 0.000 1.083 209 L CA 0.525 55.479 54.840 0.190 0.000 0.752 209 L CB -0.404 41.680 42.059 0.042 0.000 0.899 209 L HN 0.201 nan 8.230 nan 0.000 0.433 210 L N 0.063 121.365 121.223 0.130 0.000 2.083 210 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 210 L C 2.484 179.412 176.870 0.096 0.000 1.083 210 L CA 1.699 56.593 54.840 0.091 0.000 0.752 210 L CB -0.542 41.552 42.059 0.058 0.000 0.899 210 L HN 0.116 nan 8.230 nan 0.000 0.433 211 R N -2.066 118.514 120.500 0.134 0.000 2.323 211 R HA -0.108 4.230 4.340 -0.003 0.000 0.198 211 R C 0.949 177.206 176.300 -0.072 0.000 0.988 211 R CA 0.371 56.483 56.100 0.021 0.000 1.041 211 R CB -0.156 30.141 30.300 -0.005 0.000 0.926 211 R HN 0.455 nan 8.270 nan 0.000 0.476 212 W N -0.087 121.173 121.300 -0.068 0.000 2.966 212 W HA 0.193 4.851 4.660 -0.003 0.000 0.406 212 W C 0.614 177.137 176.519 0.005 0.000 1.027 212 W CA 0.457 57.782 57.345 -0.034 0.000 1.930 212 W CB 1.208 30.657 29.460 -0.018 0.000 1.144 212 W HN 0.360 nan 8.180 nan 0.000 0.626 213 G N 1.027 109.892 108.800 0.109 0.000 2.268 213 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.240 213 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.240 213 G C -0.003 174.942 174.900 0.076 0.000 1.010 213 G CA -0.163 44.983 45.100 0.076 0.000 0.618 213 G HN 0.019 nan 8.290 nan 0.000 0.516 214 L N 3.843 125.131 121.223 0.108 0.000 2.448 214 L HA 0.371 4.709 4.340 -0.003 0.000 0.278 214 L C 1.382 178.265 176.870 0.022 0.000 1.201 214 L CA 0.762 55.626 54.840 0.039 0.000 1.036 214 L CB -0.322 41.764 42.059 0.045 0.000 1.325 214 L HN 0.375 nan 8.230 nan 0.000 0.441 215 T N -0.775 113.783 114.554 0.008 0.000 2.937 215 T HA 0.250 4.597 4.350 -0.003 0.000 0.316 215 T C 0.446 175.132 174.700 -0.023 0.000 1.079 215 T CA -0.522 61.579 62.100 0.003 0.000 1.131 215 T CB 0.346 69.222 68.868 0.012 0.000 1.000 215 T HN 0.454 nan 8.240 nan 0.000 0.549 216 T N 3.701 118.244 114.554 -0.019 0.000 2.985 216 T HA 0.403 4.751 4.350 -0.003 0.000 0.315 216 T C -2.636 172.049 174.700 -0.026 0.000 1.001 216 T CA -0.982 61.097 62.100 -0.035 0.000 1.016 216 T CB 1.089 69.933 68.868 -0.041 0.000 0.993 216 T HN 0.447 nan 8.240 nan 0.000 0.454 217 P HA 0.033 nan 4.420 nan 0.000 0.263 217 P C -0.456 176.828 177.300 -0.025 0.000 1.145 217 P CA 0.621 63.707 63.100 -0.024 0.000 0.755 217 P CB 0.474 32.155 31.700 -0.031 0.000 0.746 232 Y N 2.007 122.304 120.300 -0.004 0.000 2.326 232 Y HA 0.390 4.938 4.550 -0.003 0.000 0.320 232 Y C -1.014 174.884 175.900 -0.002 0.000 1.183 232 Y CA -1.430 56.669 58.100 -0.002 0.000 1.472 232 Y CB 0.095 38.545 38.460 -0.016 0.000 1.213 232 Y HN 0.394 nan 8.280 nan 0.000 0.449 233 E N 5.524 125.722 120.200 -0.002 0.000 2.415 233 E HA 0.379 4.727 4.350 -0.003 0.000 0.263 233 E C -0.687 175.628 176.600 -0.474 0.000 0.995 233 E CA 0.175 56.441 56.400 -0.223 0.000 0.915 233 E CB 1.057 30.711 29.700 -0.077 0.000 0.951 233 E HN 0.600 nan 8.360 nan 0.000 0.449 234 L N 0.504 121.341 121.223 -0.643 0.000 2.434 234 L HA 0.493 4.831 4.340 -0.003 0.000 0.260 234 L C -0.561 175.877 176.870 -0.720 0.000 0.983 234 L CA -0.815 53.693 54.840 -0.554 0.000 0.820 234 L CB 1.991 43.897 42.059 -0.254 0.000 1.361 234 L HN 0.261 nan 8.230 nan 0.000 0.410 235 H N 1.265 120.221 119.070 -0.191 0.000 2.792 235 H HA 0.326 4.880 4.556 -0.003 0.000 0.298 235 H C -2.289 172.556 175.328 -0.804 0.000 1.042 235 H CA -1.768 54.061 56.048 -0.364 0.000 1.300 235 H CB 1.792 31.438 29.762 -0.192 0.000 1.431 235 H HN 0.499 nan 8.280 nan 0.000 0.496 236 P HA -0.025 nan 4.420 nan 0.000 0.252 236 P C 0.607 177.509 177.300 -0.663 0.000 1.265 236 P CA 0.519 62.688 63.100 -1.551 0.000 0.775 236 P CB 0.530 31.561 31.700 -1.114 0.000 1.128 237 D N 0.722 120.895 120.400 -0.378 0.000 2.154 237 D HA -0.029 4.609 4.640 -0.003 0.000 0.211 237 D C 1.246 177.527 176.300 -0.032 0.000 0.977 237 D CA 0.844 54.754 54.000 -0.150 0.000 0.869 237 D CB -0.463 40.274 40.800 -0.105 0.000 1.022 237 D HN 0.193 nan 8.370 nan 0.000 0.461 238 K N 0.421 120.826 120.400 0.008 0.000 2.703 238 K HA -0.129 4.189 4.320 -0.003 0.000 0.198 238 K C -0.270 176.585 176.600 0.425 0.000 1.017 238 K CA 0.334 56.724 56.287 0.173 0.000 0.961 238 K CB -0.284 32.341 32.500 0.208 0.000 0.793 238 K HN 0.192 nan 8.250 nan 0.000 0.489 239 W N 1.741 123.070 121.300 0.048 0.000 2.294 239 W HA 0.186 4.844 4.660 -0.003 0.000 0.314 239 W C 0.486 177.030 176.519 0.042 0.000 1.044 239 W CA -1.142 56.233 57.345 0.051 0.000 1.284 239 W CB 0.517 29.993 29.460 0.026 0.000 1.231 239 W HN -0.059 nan 8.180 nan 0.000 0.419 240 T N -0.682 114.015 114.554 0.238 0.000 2.907 240 T HA 0.762 5.110 4.350 -0.003 0.000 0.290 240 T C -0.368 174.396 174.700 0.107 0.000 1.066 240 T CA -0.885 61.306 62.100 0.152 0.000 1.012 240 T CB 1.540 70.481 68.868 0.122 0.000 1.184 240 T HN 0.253 nan 8.240 nan 0.000 0.522 241 V N -0.207 119.761 119.914 0.089 0.000 2.644 241 V HA 0.609 4.727 4.120 -0.003 0.000 0.295 241 V C 0.191 176.332 176.094 0.078 0.000 1.053 241 V CA -1.025 61.312 62.300 0.063 0.000 0.987 241 V CB 0.904 32.774 31.823 0.078 0.000 1.006 241 V HN 1.066 nan 8.190 nan 0.000 0.472 242 Q N 4.570 124.408 119.800 0.063 0.000 2.324 242 Q HA 0.404 4.742 4.340 -0.003 0.000 0.257 242 Q C -2.506 173.624 176.000 0.217 0.000 1.080 242 Q CA -1.007 54.875 55.803 0.131 0.000 0.907 242 Q CB 0.595 29.402 28.738 0.116 0.000 1.274 242 Q HN 0.725 nan 8.270 nan 0.000 0.434 243 P HA 0.126 nan 4.420 nan 0.000 0.275 243 P C -0.609 176.823 177.300 0.221 0.000 1.227 243 P CA -0.156 63.058 63.100 0.190 0.000 0.781 243 P CB 0.665 32.445 31.700 0.134 0.000 0.906 244 I N 2.541 123.223 120.570 0.188 0.000 2.588 244 I HA 0.155 4.323 4.170 -0.003 0.000 0.283 244 I C 0.476 176.617 176.117 0.040 0.000 1.119 244 I CA -0.078 61.295 61.300 0.121 0.000 1.419 244 I CB 0.492 38.514 38.000 0.036 0.000 1.394 244 I HN 0.136 nan 8.210 nan 0.000 0.562 245 V N 5.094 125.011 119.914 0.004 0.000 2.962 245 V HA 0.612 4.730 4.120 -0.003 0.000 0.313 245 V C -0.562 175.492 176.094 -0.067 0.000 1.099 245 V CA -0.975 61.303 62.300 -0.037 0.000 0.971 245 V CB 1.979 33.782 31.823 -0.033 0.000 1.028 245 V HN 0.509 nan 8.190 nan 0.000 0.430 246 L N 2.090 123.289 121.223 -0.040 0.000 2.334 246 L HA 0.695 5.033 4.340 -0.003 0.000 0.270 246 L C -2.177 174.710 176.870 0.028 0.000 1.018 246 L CA -1.768 53.069 54.840 -0.005 0.000 0.811 246 L CB 1.878 43.941 42.059 0.008 0.000 1.271 246 L HN 0.509 nan 8.230 nan 0.000 0.443 247 P HA 0.133 nan 4.420 nan 0.000 0.274 247 P C -0.934 176.514 177.300 0.247 0.000 1.256 247 P CA -0.305 62.851 63.100 0.094 0.000 0.795 247 P CB 0.464 32.183 31.700 0.032 0.000 1.038 248 E N -0.511 119.803 120.200 0.189 0.000 4.139 248 E HA 0.167 4.515 4.350 -0.003 0.000 0.227 248 E C -0.663 176.069 176.600 0.222 0.000 1.187 248 E CA -0.503 56.087 56.400 0.318 0.000 1.324 248 E CB -0.205 29.594 29.700 0.166 0.000 1.207 248 E HN 0.277 nan 8.360 nan 0.000 0.422 249 K N 0.541 120.933 120.400 -0.013 0.000 2.344 249 K HA 0.005 4.323 4.320 -0.003 0.000 0.260 249 K C 0.396 176.944 176.600 -0.086 0.000 0.988 249 K CA 0.129 56.179 56.287 -0.395 0.000 0.909 249 K CB 0.674 32.412 32.500 -1.270 0.000 0.968 249 K HN 0.088 nan 8.250 nan 0.000 0.505 250 D N -0.240 120.080 120.400 -0.133 0.000 2.240 250 D HA -0.059 4.579 4.640 -0.003 0.000 0.206 250 D C 0.367 176.668 176.300 0.002 0.000 0.963 250 D CA 1.013 55.010 54.000 -0.005 0.000 0.863 250 D CB 0.321 41.110 40.800 -0.018 0.000 0.973 250 D HN 0.350 nan 8.370 nan 0.000 0.501 251 S N -0.111 115.491 115.700 -0.164 0.000 2.659 251 S HA 0.392 4.859 4.470 -0.003 0.000 0.312 251 S C -1.581 172.889 174.600 -0.217 0.000 1.114 251 S CA -0.782 57.367 58.200 -0.085 0.000 1.063 251 S CB 0.230 63.392 63.200 -0.063 0.000 0.996 251 S HN 0.002 nan 8.310 nan 0.000 0.478 252 W N 3.817 125.109 121.300 -0.014 0.000 2.329 252 W HA 0.428 5.086 4.660 -0.002 0.000 0.312 252 W C 1.073 177.583 176.519 -0.014 0.000 1.054 252 W CA -0.522 56.814 57.345 -0.016 0.000 1.245 252 W CB 1.396 30.845 29.460 -0.018 0.000 1.255 252 W HN 0.769 nan 8.180 nan 0.000 0.436 253 T N -1.407 113.231 114.554 0.141 0.000 2.810 253 T HA 0.205 4.553 4.350 -0.003 0.000 0.277 253 T C 0.967 175.733 174.700 0.111 0.000 0.973 253 T CA -0.653 61.501 62.100 0.091 0.000 0.949 253 T CB 1.054 69.941 68.868 0.031 0.000 1.075 253 T HN 0.179 nan 8.240 nan 0.000 0.537 254 V N 1.448 121.403 119.914 0.068 0.000 2.295 254 V HA -0.161 3.957 4.120 -0.003 0.000 0.246 254 V C 2.871 179.001 176.094 0.059 0.000 1.049 254 V CA 2.295 64.629 62.300 0.057 0.000 1.024 254 V CB -1.164 30.680 31.823 0.034 0.000 0.648 254 V HN 0.981 nan 8.190 nan 0.000 0.447 255 N N -0.220 118.507 118.700 0.046 0.000 2.039 255 N HA -0.220 4.518 4.740 -0.003 0.000 0.193 255 N C 1.581 177.128 175.510 0.062 0.000 1.044 255 N CA 1.804 54.877 53.050 0.038 0.000 0.847 255 N CB -0.129 38.368 38.487 0.016 0.000 1.030 255 N HN 0.438 nan 8.380 nan 0.000 0.422 256 D N 1.232 121.677 120.400 0.074 0.000 2.177 256 D HA -0.217 4.421 4.640 -0.003 0.000 0.189 256 D C 2.052 178.501 176.300 0.249 0.000 1.002 256 D CA 1.255 55.334 54.000 0.131 0.000 0.845 256 D CB -0.638 40.227 40.800 0.108 0.000 0.960 256 D HN 0.426 nan 8.370 nan 0.000 0.447 257 I N 0.575 121.302 120.570 0.262 0.000 2.335 257 I HA -0.291 3.877 4.170 -0.003 0.000 0.251 257 I C 2.579 178.750 176.117 0.089 0.000 1.129 257 I CA 1.128 62.531 61.300 0.171 0.000 1.402 257 I CB -0.223 37.832 38.000 0.091 0.000 1.069 257 I HN 0.068 nan 8.210 nan 0.000 0.424 258 Q N 0.266 120.111 119.800 0.075 0.000 2.083 258 Q HA -0.170 4.168 4.340 -0.003 0.000 0.198 258 Q C 2.252 178.277 176.000 0.041 0.000 0.969 258 Q CA 1.013 56.842 55.803 0.043 0.000 0.838 258 Q CB 0.130 28.888 28.738 0.033 0.000 0.900 258 Q HN 0.278 nan 8.270 nan 0.000 0.436 259 K N 0.831 121.262 120.400 0.051 0.000 1.991 259 K HA -0.172 4.146 4.320 -0.003 0.000 0.212 259 K C 2.075 178.705 176.600 0.051 0.000 1.049 259 K CA 0.888 57.199 56.287 0.040 0.000 0.932 259 K CB -0.885 31.636 32.500 0.035 0.000 0.717 259 K HN 0.144 nan 8.250 nan 0.000 0.441 260 L N 1.075 122.351 121.223 0.087 0.000 1.997 260 L HA -0.222 4.116 4.340 -0.003 0.000 0.216 260 L C 2.264 179.153 176.870 0.032 0.000 1.074 260 L CA 1.447 56.334 54.840 0.079 0.000 0.763 260 L CB -0.463 41.662 42.059 0.110 0.000 0.890 260 L HN -0.081 nan 8.230 nan 0.000 0.434 261 V N -0.102 119.822 119.914 0.018 0.000 2.392 261 V HA -0.272 3.846 4.120 -0.003 0.000 0.249 261 V C 2.536 178.643 176.094 0.020 0.000 1.059 261 V CA 1.829 64.130 62.300 0.002 0.000 1.051 261 V CB -1.494 30.326 31.823 -0.005 0.000 0.658 261 V HN 0.696 nan 8.190 nan 0.000 0.455 262 G N -0.637 108.183 108.800 0.032 0.000 2.421 262 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.216 262 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.216 262 G C 1.632 176.584 174.900 0.087 0.000 1.171 262 G CA 1.133 46.260 45.100 0.045 0.000 0.775 262 G HN 0.477 nan 8.290 nan 0.000 0.543 263 K N -0.068 120.382 120.400 0.083 0.000 1.991 263 K HA 0.015 4.333 4.320 -0.003 0.000 0.212 263 K C 2.598 179.307 176.600 0.182 0.000 1.049 263 K CA 1.141 57.523 56.287 0.160 0.000 0.932 263 K CB -0.361 32.194 32.500 0.091 0.000 0.717 263 K HN 0.301 nan 8.250 nan 0.000 0.441 264 L N 0.854 122.112 121.223 0.059 0.000 2.081 264 L HA -0.255 4.083 4.340 -0.003 0.000 0.212 264 L C 2.324 179.179 176.870 -0.024 0.000 1.080 264 L CA 1.465 56.297 54.840 -0.013 0.000 0.754 264 L CB -0.669 41.363 42.059 -0.045 0.000 0.893 264 L HN 0.379 nan 8.230 nan 0.000 0.433 265 N N -0.202 118.511 118.700 0.021 0.000 2.080 265 N HA -0.255 4.483 4.740 -0.003 0.000 0.189 265 N C 1.670 177.187 175.510 0.011 0.000 1.036 265 N CA 1.404 54.458 53.050 0.006 0.000 0.846 265 N CB -0.372 38.130 38.487 0.025 0.000 1.015 265 N HN 0.372 nan 8.380 nan 0.000 0.423 266 W N 1.522 122.774 121.300 -0.080 0.000 2.304 266 W HA -0.165 4.492 4.660 -0.004 0.000 0.315 266 W C 1.857 178.309 176.519 -0.111 0.000 1.233 266 W CA 2.334 59.627 57.345 -0.085 0.000 1.261 266 W CB -0.860 28.559 29.460 -0.068 0.000 1.150 266 W HN 0.124 nan 8.180 nan 0.000 0.494 267 A N 0.167 122.656 122.820 -0.552 0.000 2.248 267 A HA -0.043 4.275 4.320 -0.003 0.000 0.210 267 A C 1.968 179.303 177.584 -0.415 0.000 1.174 267 A CA 1.605 53.152 52.037 -0.815 0.000 0.750 267 A CB -1.298 17.396 19.000 -0.511 0.000 0.780 267 A HN 0.453 nan 8.150 nan 0.000 0.478 268 S N -1.420 114.090 115.700 -0.316 0.000 2.593 268 S HA 0.001 4.469 4.470 -0.003 0.000 0.217 268 S C 1.464 175.887 174.600 -0.296 0.000 0.966 268 S CA 0.577 58.645 58.200 -0.218 0.000 0.914 268 S CB -0.118 62.993 63.200 -0.149 0.000 0.776 268 S HN 0.651 nan 8.310 nan 0.000 0.523 269 Q N 0.125 119.635 119.800 -0.483 0.000 2.331 269 Q HA 0.319 4.657 4.340 -0.003 0.000 0.203 269 Q C 1.597 177.252 176.000 -0.576 0.000 0.944 269 Q CA 0.836 56.218 55.803 -0.702 0.000 0.892 269 Q CB -0.041 27.930 28.738 -1.280 0.000 0.983 269 Q HN 0.619 nan 8.270 nan 0.000 0.482 270 I N -1.275 119.031 120.570 -0.441 0.000 2.512 270 I HA -0.075 4.093 4.170 -0.003 0.000 0.247 270 I C -0.160 175.705 176.117 -0.420 0.000 1.094 270 I CA 0.342 61.420 61.300 -0.369 0.000 1.427 270 I CB 0.492 38.256 38.000 -0.393 0.000 1.149 270 I HN 0.018 nan 8.210 nan 0.000 0.438 271 Y N 1.323 121.479 120.300 -0.240 0.000 2.491 271 Y HA 0.313 4.860 4.550 -0.004 0.000 0.334 271 Y C -2.007 173.794 175.900 -0.164 0.000 0.969 271 Y CA -2.787 55.208 58.100 -0.175 0.000 1.241 271 Y CB 0.003 38.362 38.460 -0.169 0.000 1.105 271 Y HN -0.031 nan 8.280 nan 0.000 0.503 272 P HA 0.033 nan 4.420 nan 0.000 0.252 272 P C 1.200 178.488 177.300 -0.020 0.000 1.265 272 P CA 0.678 63.752 63.100 -0.043 0.000 0.775 272 P CB 0.374 32.042 31.700 -0.052 0.000 1.128 273 G N -0.690 108.114 108.800 0.008 0.000 3.020 273 G HA2 0.075 4.033 3.960 -0.003 0.000 0.217 273 G HA3 0.075 4.033 3.960 -0.003 0.000 0.217 273 G C 0.371 175.252 174.900 -0.032 0.000 1.144 273 G CA -0.062 45.035 45.100 -0.005 0.000 0.760 273 G HN 0.298 nan 8.290 nan 0.000 0.548 274 I N 0.602 121.143 120.570 -0.048 0.000 2.474 274 I HA 0.575 4.743 4.170 -0.003 0.000 0.287 274 I C -0.689 175.387 176.117 -0.070 0.000 1.048 274 I CA -0.590 60.663 61.300 -0.078 0.000 1.383 274 I CB 1.567 39.500 38.000 -0.113 0.000 1.412 274 I HN -0.145 nan 8.210 nan 0.000 0.531 275 K N 4.903 125.261 120.400 -0.070 0.000 2.208 275 K HA 0.458 4.776 4.320 -0.003 0.000 0.247 275 K C -0.495 176.065 176.600 -0.067 0.000 0.953 275 K CA -0.612 55.638 56.287 -0.062 0.000 0.837 275 K CB 2.020 34.488 32.500 -0.053 0.000 1.131 275 K HN 0.445 nan 8.250 nan 0.000 0.431 276 V N 3.205 123.084 119.914 -0.059 0.000 3.612 276 V HA 0.134 4.252 4.120 -0.003 0.000 0.268 276 V C 2.021 178.082 176.094 -0.055 0.000 1.365 276 V CA 0.269 62.534 62.300 -0.059 0.000 1.044 276 V CB -0.180 31.614 31.823 -0.049 0.000 0.820 276 V HN 0.835 nan 8.190 nan 0.000 0.444 277 R N 0.897 121.368 120.500 -0.048 0.000 2.168 277 R HA -0.297 4.041 4.340 -0.003 0.000 0.242 277 R C 2.184 178.456 176.300 -0.047 0.000 1.123 277 R CA 2.437 58.512 56.100 -0.043 0.000 0.928 277 R CB -0.243 30.034 30.300 -0.038 0.000 0.873 277 R HN 0.407 nan 8.270 nan 0.000 0.434 278 Q N 0.095 119.862 119.800 -0.055 0.000 2.368 278 Q HA -0.141 4.197 4.340 -0.003 0.000 0.210 278 Q C 2.114 178.072 176.000 -0.070 0.000 0.982 278 Q CA 1.172 56.939 55.803 -0.060 0.000 0.884 278 Q CB -0.010 28.688 28.738 -0.067 0.000 0.933 278 Q HN 0.507 nan 8.270 nan 0.000 0.460 279 L N -1.432 119.746 121.223 -0.075 0.000 2.298 279 L HA -0.067 4.271 4.340 -0.003 0.000 0.209 279 L C 2.403 179.239 176.870 -0.056 0.000 1.084 279 L CA 0.193 54.983 54.840 -0.083 0.000 0.816 279 L CB -0.116 41.882 42.059 -0.102 0.000 0.967 279 L HN 0.169 nan 8.230 nan 0.000 0.460 280 C N -0.182 119.092 119.300 -0.044 0.000 2.425 280 C HA -0.164 4.294 4.460 -0.003 0.000 0.277 280 C C 2.741 177.715 174.990 -0.027 0.000 1.280 280 C CA 0.592 59.592 59.018 -0.029 0.000 1.744 280 C CB -0.586 27.139 27.740 -0.025 0.000 1.989 280 C HN 0.430 nan 8.230 nan 0.000 0.491 281 K N 0.668 121.048 120.400 -0.032 0.000 2.030 281 K HA -0.263 4.055 4.320 -0.003 0.000 0.222 281 K C 1.759 178.344 176.600 -0.026 0.000 1.056 281 K CA 1.825 58.094 56.287 -0.029 0.000 0.957 281 K CB -0.521 31.957 32.500 -0.035 0.000 0.727 281 K HN 0.447 nan 8.250 nan 0.000 0.452 282 L N 0.748 121.951 121.223 -0.034 0.000 2.197 282 L HA -0.220 4.118 4.340 -0.003 0.000 0.215 282 L C 2.009 178.871 176.870 -0.014 0.000 1.095 282 L CA 0.981 55.805 54.840 -0.028 0.000 0.764 282 L CB -0.231 41.803 42.059 -0.040 0.000 0.897 282 L HN 0.305 nan 8.230 nan 0.000 0.436 283 L N -1.256 119.960 121.223 -0.013 0.000 2.592 283 L HA 0.070 4.408 4.340 -0.003 0.000 0.227 283 L C 0.859 177.727 176.870 -0.004 0.000 1.127 283 L CA -0.285 54.553 54.840 -0.004 0.000 0.884 283 L CB -0.221 41.837 42.059 -0.002 0.000 1.065 283 L HN 0.082 nan 8.230 nan 0.000 0.457 284 R N 1.730 122.226 120.500 -0.007 0.000 2.501 284 R HA 0.216 4.554 4.340 -0.003 0.000 0.319 284 R C 0.489 176.787 176.300 -0.003 0.000 0.913 284 R CA 0.889 56.986 56.100 -0.006 0.000 1.104 284 R CB -0.266 30.028 30.300 -0.009 0.000 0.901 284 R HN 0.353 nan 8.270 nan 0.000 0.407 285 G N 1.180 109.979 108.800 -0.002 0.000 2.354 285 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.582 285 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.582 285 G C -0.504 174.397 174.900 0.002 0.000 1.316 285 G CA -0.903 44.197 45.100 0.000 0.000 0.995 285 G HN 0.346 nan 8.290 nan 0.000 0.573 286 T N 1.850 116.405 114.554 0.002 0.000 3.213 286 T HA 0.320 4.668 4.350 -0.003 0.000 0.240 286 T C 0.757 175.459 174.700 0.005 0.000 1.033 286 T CA -0.148 61.954 62.100 0.003 0.000 1.087 286 T CB -0.236 68.634 68.868 0.003 0.000 1.119 286 T HN 0.522 nan 8.240 nan 0.000 0.571 287 K N 1.498 121.901 120.400 0.006 0.000 2.276 287 K HA 0.557 4.875 4.320 -0.003 0.000 0.259 287 K C 0.548 177.153 176.600 0.008 0.000 1.001 287 K CA -0.442 55.850 56.287 0.007 0.000 0.927 287 K CB 0.583 33.089 32.500 0.010 0.000 0.969 287 K HN 0.360 nan 8.250 nan 0.000 0.490 288 A N 2.141 124.965 122.820 0.008 0.000 2.371 288 A HA 0.147 4.465 4.320 -0.003 0.000 0.257 288 A C 1.251 178.841 177.584 0.010 0.000 1.089 288 A CA -0.374 51.668 52.037 0.007 0.000 0.794 288 A CB 0.095 19.098 19.000 0.006 0.000 1.029 288 A HN 0.792 nan 8.150 nan 0.000 0.488 289 L N 1.415 122.644 121.223 0.009 0.000 2.083 289 L HA -0.163 4.175 4.340 -0.003 0.000 0.209 289 L C 2.610 179.487 176.870 0.012 0.000 1.083 289 L CA 1.913 56.760 54.840 0.011 0.000 0.752 289 L CB -0.797 41.267 42.059 0.008 0.000 0.899 289 L HN 0.943 nan 8.230 nan 0.000 0.433 290 T N -2.693 111.865 114.554 0.007 0.000 2.962 290 T HA -0.185 4.163 4.350 -0.003 0.000 0.270 290 T C 0.880 175.586 174.700 0.010 0.000 1.088 290 T CA 0.214 62.316 62.100 0.004 0.000 1.127 290 T CB -0.388 68.480 68.868 0.000 0.000 0.883 290 T HN 0.272 nan 8.240 nan 0.000 0.493 291 E N 2.040 122.249 120.200 0.014 0.000 2.463 291 E HA 0.150 4.498 4.350 -0.003 0.000 0.248 291 E C -0.567 176.050 176.600 0.029 0.000 1.106 291 E CA -0.403 56.008 56.400 0.018 0.000 0.946 291 E CB 0.200 29.910 29.700 0.017 0.000 0.971 291 E HN 0.144 nan 8.360 nan 0.000 0.478 292 V N 6.121 126.053 119.914 0.029 0.000 2.557 292 V HA -0.102 4.016 4.120 -0.003 0.000 0.301 292 V C 0.389 176.515 176.094 0.055 0.000 1.026 292 V CA 0.518 62.846 62.300 0.047 0.000 1.137 292 V CB 0.082 31.927 31.823 0.037 0.000 0.917 292 V HN 0.510 nan 8.190 nan 0.000 0.484 293 I N 8.019 128.638 120.570 0.081 0.000 2.412 293 I HA 0.499 4.667 4.170 -0.003 0.000 0.296 293 I C -2.215 173.950 176.117 0.079 0.000 0.987 293 I CA -2.501 58.838 61.300 0.065 0.000 1.180 293 I CB 1.751 39.782 38.000 0.051 0.000 1.340 293 I HN 0.456 nan 8.210 nan 0.000 0.455 294 P HA 0.371 nan 4.420 nan 0.000 0.285 294 P C -0.872 176.428 177.300 -0.000 0.000 1.259 294 P CA -0.496 62.627 63.100 0.038 0.000 0.794 294 P CB 0.540 32.255 31.700 0.025 0.000 0.940 295 L N 2.137 123.343 121.223 -0.029 0.000 2.371 295 L HA 0.250 4.588 4.340 -0.003 0.000 0.272 295 L C 1.071 177.902 176.870 -0.064 0.000 1.124 295 L CA -0.423 54.365 54.840 -0.087 0.000 0.816 295 L CB 0.152 42.106 42.059 -0.174 0.000 1.129 295 L HN 0.389 nan 8.230 nan 0.000 0.448 296 T N 0.698 115.211 114.554 -0.068 0.000 2.616 296 T HA -0.030 4.318 4.350 -0.003 0.000 0.327 296 T C 1.238 175.902 174.700 -0.060 0.000 1.049 296 T CA -0.386 61.681 62.100 -0.055 0.000 1.022 296 T CB 0.582 69.416 68.868 -0.056 0.000 1.009 296 T HN 0.718 nan 8.240 nan 0.000 0.535 297 E N 0.966 121.137 120.200 -0.048 0.000 2.127 297 E HA -0.082 4.266 4.350 -0.003 0.000 0.191 297 E C 1.676 178.244 176.600 -0.053 0.000 0.964 297 E CA 0.687 57.059 56.400 -0.048 0.000 0.832 297 E CB -0.405 29.274 29.700 -0.034 0.000 0.790 297 E HN 0.845 nan 8.360 nan 0.000 0.465 298 E N 1.652 121.823 120.200 -0.049 0.000 2.338 298 E HA 0.000 4.348 4.350 -0.003 0.000 0.197 298 E C 1.838 178.399 176.600 -0.064 0.000 1.007 298 E CA 1.057 57.427 56.400 -0.050 0.000 0.849 298 E CB -0.083 29.592 29.700 -0.042 0.000 0.774 298 E HN 0.335 nan 8.360 nan 0.000 0.506 299 A N 1.456 124.230 122.820 -0.076 0.000 1.920 299 A HA -0.044 4.274 4.320 -0.003 0.000 0.209 299 A C 2.071 179.576 177.584 -0.131 0.000 1.229 299 A CA 0.430 52.407 52.037 -0.100 0.000 0.671 299 A CB -0.124 18.814 19.000 -0.102 0.000 0.886 299 A HN 0.154 nan 8.150 nan 0.000 0.461 300 E N -0.084 120.037 120.200 -0.132 0.000 2.401 300 E HA -0.102 4.246 4.350 -0.003 0.000 0.199 300 E C 1.630 178.156 176.600 -0.123 0.000 1.023 300 E CA 0.471 56.777 56.400 -0.157 0.000 0.859 300 E CB -0.058 29.564 29.700 -0.131 0.000 0.780 300 E HN 0.603 nan 8.360 nan 0.000 0.523 301 L N 0.366 121.532 121.223 -0.095 0.000 2.127 301 L HA -0.072 4.266 4.340 -0.003 0.000 0.203 301 L C 2.462 179.280 176.870 -0.086 0.000 1.080 301 L CA 0.941 55.735 54.840 -0.077 0.000 0.768 301 L CB -0.249 41.775 42.059 -0.059 0.000 0.924 301 L HN 0.171 nan 8.230 nan 0.000 0.444 302 E N 0.258 120.403 120.200 -0.092 0.000 2.169 302 E HA -0.319 4.029 4.350 -0.003 0.000 0.202 302 E C 2.248 178.782 176.600 -0.110 0.000 1.016 302 E CA 1.611 57.954 56.400 -0.095 0.000 0.817 302 E CB -0.096 29.546 29.700 -0.098 0.000 0.736 302 E HN 0.518 nan 8.360 nan 0.000 0.462 303 L N 0.014 121.156 121.223 -0.135 0.000 1.976 303 L HA -0.167 4.171 4.340 -0.003 0.000 0.209 303 L C 2.473 179.277 176.870 -0.110 0.000 1.071 303 L CA 1.593 56.344 54.840 -0.149 0.000 0.746 303 L CB -0.436 41.496 42.059 -0.211 0.000 0.890 303 L HN 0.233 nan 8.230 nan 0.000 0.432 304 A N -0.655 122.110 122.820 -0.091 0.000 2.019 304 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 304 A C 2.008 179.551 177.584 -0.067 0.000 1.164 304 A CA 1.449 53.446 52.037 -0.066 0.000 0.644 304 A CB -0.456 18.514 19.000 -0.050 0.000 0.805 304 A HN 0.580 nan 8.150 nan 0.000 0.449 305 E N 0.378 120.534 120.200 -0.073 0.000 2.005 305 E HA -0.223 4.125 4.350 -0.003 0.000 0.198 305 E C 1.747 178.293 176.600 -0.090 0.000 1.010 305 E CA 1.675 58.032 56.400 -0.072 0.000 0.825 305 E CB -0.569 29.088 29.700 -0.072 0.000 0.769 305 E HN 0.802 nan 8.360 nan 0.000 0.456 306 N N 0.483 119.118 118.700 -0.108 0.000 2.223 306 N HA -0.145 4.593 4.740 -0.003 0.000 0.185 306 N C 1.984 177.400 175.510 -0.157 0.000 1.016 306 N CA 0.373 53.338 53.050 -0.142 0.000 0.863 306 N CB -0.070 38.333 38.487 -0.140 0.000 0.983 306 N HN 0.043 nan 8.380 nan 0.000 0.429 307 R N 1.062 121.492 120.500 -0.118 0.000 2.120 307 R HA -0.085 4.253 4.340 -0.003 0.000 0.234 307 R C 1.453 177.691 176.300 -0.102 0.000 1.123 307 R CA 1.029 57.068 56.100 -0.102 0.000 0.975 307 R CB 0.170 30.430 30.300 -0.066 0.000 0.866 307 R HN 0.266 nan 8.270 nan 0.000 0.446 308 E N 0.477 120.622 120.200 -0.092 0.000 2.051 308 E HA -0.115 4.233 4.350 -0.003 0.000 0.189 308 E C 2.056 178.591 176.600 -0.107 0.000 0.979 308 E CA 0.911 57.266 56.400 -0.076 0.000 0.803 308 E CB -0.130 29.540 29.700 -0.050 0.000 0.761 308 E HN 0.382 nan 8.360 nan 0.000 0.451 309 I N 0.820 121.304 120.570 -0.142 0.000 2.194 309 I HA -0.282 3.886 4.170 -0.003 0.000 0.246 309 I C 1.978 177.869 176.117 -0.376 0.000 1.093 309 I CA 0.907 62.092 61.300 -0.192 0.000 1.355 309 I CB -0.317 37.560 38.000 -0.205 0.000 1.046 309 I HN 0.061 nan 8.210 nan 0.000 0.413 310 L N 0.569 121.525 121.223 -0.445 0.000 2.554 310 L HA -0.014 4.324 4.340 -0.003 0.000 0.226 310 L C 2.153 178.872 176.870 -0.250 0.000 1.137 310 L CA 1.318 55.814 54.840 -0.572 0.000 0.863 310 L CB -0.889 40.903 42.059 -0.444 0.000 0.985 310 L HN 0.187 nan 8.230 nan 0.000 0.451 311 K N -0.008 120.303 120.400 -0.149 0.000 2.400 311 K HA -0.015 4.303 4.320 -0.003 0.000 0.194 311 K C 0.522 177.114 176.600 -0.012 0.000 1.033 311 K CA 0.235 56.490 56.287 -0.053 0.000 1.021 311 K CB 0.423 32.903 32.500 -0.034 0.000 0.808 311 K HN 0.210 nan 8.250 nan 0.000 0.505 312 E N 1.731 121.918 120.200 -0.021 0.000 2.133 312 E HA 0.233 4.581 4.350 -0.003 0.000 0.274 312 E C -2.478 174.112 176.600 -0.016 0.000 0.930 312 E CA -2.934 53.474 56.400 0.013 0.000 0.770 312 E CB 1.195 30.925 29.700 0.050 0.000 1.104 312 E HN -0.054 nan 8.360 nan 0.000 0.403 313 P HA -0.154 nan 4.420 nan 0.000 0.267 313 P C -0.658 176.435 177.300 -0.345 0.000 1.175 313 P CA 0.052 63.108 63.100 -0.073 0.000 0.763 313 P CB 0.304 31.997 31.700 -0.012 0.000 0.795 314 V N 3.390 123.168 119.914 -0.226 0.000 2.928 314 V HA -0.061 4.057 4.120 -0.003 0.000 0.307 314 V C 0.699 176.581 176.094 -0.355 0.000 1.105 314 V CA 0.758 62.820 62.300 -0.397 0.000 1.223 314 V CB -0.583 31.007 31.823 -0.388 0.000 0.930 314 V HN 0.571 nan 8.190 nan 0.000 0.499 315 H N 0.796 119.804 119.070 -0.102 0.000 2.679 315 H HA 0.603 5.156 4.556 -0.003 0.000 0.367 315 H C 0.949 176.205 175.328 -0.121 0.000 1.162 315 H CA -0.188 55.816 56.048 -0.073 0.000 1.181 315 H CB 1.756 31.504 29.762 -0.023 0.000 1.693 315 H HN 0.933 nan 8.280 nan 0.000 0.538 316 G N 0.775 109.598 108.800 0.038 0.000 2.157 316 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.248 316 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.248 316 G C 0.197 174.881 174.900 -0.361 0.000 0.979 316 G CA 0.229 45.283 45.100 -0.076 0.000 0.650 316 G HN 0.597 nan 8.290 nan 0.000 0.529 317 V N -1.011 118.677 119.914 -0.377 0.000 2.811 317 V HA 0.679 4.797 4.120 -0.003 0.000 0.302 317 V C 0.127 176.022 176.094 -0.332 0.000 1.063 317 V CA -0.778 61.132 62.300 -0.652 0.000 1.088 317 V CB 0.496 32.136 31.823 -0.304 0.000 0.982 317 V HN 0.791 nan 8.190 nan 0.000 0.485 318 Y N 2.540 122.898 120.300 0.096 0.000 2.373 318 Y HA 0.536 5.084 4.550 -0.004 0.000 0.327 318 Y C -0.665 175.304 175.900 0.114 0.000 1.036 318 Y CA -2.203 55.954 58.100 0.094 0.000 1.265 318 Y CB -0.133 38.352 38.460 0.041 0.000 1.108 318 Y HN 0.704 nan 8.280 nan 0.000 0.471 319 Y N 3.285 123.708 120.300 0.206 0.000 2.632 319 Y HA 0.276 4.823 4.550 -0.004 0.000 0.329 319 Y C -0.317 175.636 175.900 0.088 0.000 1.174 319 Y CA -0.034 58.141 58.100 0.125 0.000 1.469 319 Y CB 0.552 39.127 38.460 0.193 0.000 1.242 319 Y HN 0.724 nan 8.280 nan 0.000 0.540 320 D N 8.722 128.731 120.400 -0.651 0.000 2.461 320 D HA 0.313 4.951 4.640 -0.003 0.000 0.240 320 D C -2.213 173.487 176.300 -1.000 0.000 1.094 320 D CA -2.600 51.018 54.000 -0.637 0.000 0.868 320 D CB 1.790 42.401 40.800 -0.316 0.000 1.062 320 D HN 0.305 nan 8.370 nan 0.000 0.530 321 P HA -0.143 nan 4.420 nan 0.000 0.224 321 P C 1.118 178.272 177.300 -0.243 0.000 1.142 321 P CA 1.009 63.801 63.100 -0.513 0.000 0.778 321 P CB 0.273 31.874 31.700 -0.164 0.000 0.764 322 S N -2.653 112.900 115.700 -0.245 0.000 2.470 322 S HA 0.088 4.556 4.470 -0.003 0.000 0.222 322 S C 0.902 175.422 174.600 -0.133 0.000 1.024 322 S CA 0.140 58.254 58.200 -0.142 0.000 0.931 322 S CB -0.310 62.817 63.200 -0.122 0.000 0.791 322 S HN 0.035 nan 8.310 nan 0.000 0.513 323 K N 1.497 121.790 120.400 -0.179 0.000 2.087 323 K HA 0.394 4.712 4.320 -0.003 0.000 0.255 323 K C -0.998 175.518 176.600 -0.141 0.000 0.988 323 K CA -0.718 55.482 56.287 -0.145 0.000 0.915 323 K CB 0.451 32.863 32.500 -0.147 0.000 1.043 323 K HN 0.135 nan 8.250 nan 0.000 0.457 324 D N 1.057 121.378 120.400 -0.132 0.000 2.378 324 D HA 0.056 4.694 4.640 -0.003 0.000 0.238 324 D C -0.318 175.851 176.300 -0.219 0.000 1.180 324 D CA 0.227 54.134 54.000 -0.154 0.000 0.895 324 D CB 0.447 41.154 40.800 -0.156 0.000 1.192 324 D HN 0.158 nan 8.370 nan 0.000 0.438 325 L N 1.727 122.789 121.223 -0.270 0.000 2.307 325 L HA 0.455 4.793 4.340 -0.003 0.000 0.282 325 L C -0.091 176.501 176.870 -0.463 0.000 1.051 325 L CA -0.547 54.046 54.840 -0.412 0.000 0.804 325 L CB 0.796 42.550 42.059 -0.509 0.000 1.197 325 L HN 0.204 nan 8.230 nan 0.000 0.431 326 I N 2.277 122.477 120.570 -0.616 0.000 2.474 326 I HA 0.591 4.759 4.170 -0.003 0.000 0.294 326 I C -0.248 175.420 176.117 -0.748 0.000 1.005 326 I CA -0.378 60.504 61.300 -0.696 0.000 1.113 326 I CB 2.099 39.617 38.000 -0.805 0.000 1.289 326 I HN 0.622 nan 8.210 nan 0.000 0.436 327 A N 5.309 127.747 122.820 -0.637 0.000 2.330 327 A HA 0.672 4.990 4.320 -0.003 0.000 0.313 327 A C -0.842 176.617 177.584 -0.209 0.000 1.124 327 A CA -0.484 51.251 52.037 -0.503 0.000 0.774 327 A CB 0.956 19.399 19.000 -0.929 0.000 1.198 327 A HN 0.721 nan 8.150 nan 0.000 0.465 328 E N 1.388 121.576 120.200 -0.019 0.000 2.191 328 E HA 0.646 4.994 4.350 -0.003 0.000 0.274 328 E C -1.133 175.536 176.600 0.116 0.000 0.948 328 E CA -0.310 56.135 56.400 0.073 0.000 0.802 328 E CB 1.815 31.587 29.700 0.121 0.000 1.137 328 E HN 0.640 nan 8.360 nan 0.000 0.397 329 I N 2.480 123.141 120.570 0.151 0.000 2.569 329 I HA 0.268 4.436 4.170 -0.003 0.000 0.296 329 I C -0.905 175.354 176.117 0.237 0.000 1.028 329 I CA -0.818 60.616 61.300 0.222 0.000 1.082 329 I CB 1.964 40.103 38.000 0.231 0.000 1.264 329 I HN 0.354 nan 8.210 nan 0.000 0.429 330 Q N 4.557 124.522 119.800 0.277 0.000 2.310 330 Q HA 0.320 4.658 4.340 -0.003 0.000 0.270 330 Q C -0.758 175.359 176.000 0.195 0.000 1.025 330 Q CA -0.752 55.181 55.803 0.217 0.000 0.772 330 Q CB 2.284 31.119 28.738 0.161 0.000 1.253 330 Q HN 0.319 nan 8.270 nan 0.000 0.450 331 K N 2.210 122.625 120.400 0.025 0.000 2.378 331 K HA 0.024 4.342 4.320 -0.003 0.000 0.288 331 K C -0.058 176.322 176.600 -0.366 0.000 1.057 331 K CA 0.241 56.198 56.287 -0.550 0.000 0.971 331 K CB 0.629 32.787 32.500 -0.571 0.000 0.975 331 K HN 0.563 nan 8.250 nan 0.000 0.475 332 Q N 2.819 122.368 119.800 -0.418 0.000 2.219 332 Q HA 0.136 4.474 4.340 -0.003 0.000 0.209 332 Q C 0.582 176.462 176.000 -0.200 0.000 0.854 332 Q CA 0.425 56.112 55.803 -0.193 0.000 0.960 332 Q CB 0.998 29.691 28.738 -0.075 0.000 1.116 332 Q HN 1.029 nan 8.270 nan 0.000 0.500 333 G N 1.688 110.302 108.800 -0.310 0.000 2.855 333 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.352 333 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.352 333 G C -0.089 174.708 174.900 -0.172 0.000 1.415 333 G CA -0.104 44.868 45.100 -0.213 0.000 0.871 333 G HN 0.189 nan 8.290 nan 0.000 0.543 334 Q N -2.326 117.414 119.800 -0.100 0.000 2.362 334 Q HA -0.203 4.135 4.340 -0.003 0.000 0.220 334 Q C 1.797 177.774 176.000 -0.039 0.000 0.713 334 Q CA 2.864 58.631 55.803 -0.060 0.000 1.345 334 Q CB -2.102 26.605 28.738 -0.052 0.000 1.570 334 Q HN 3.018 nan 8.270 nan 0.000 0.701 335 G N 0.467 109.243 108.800 -0.040 0.000 2.256 335 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.272 335 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.272 335 G C -0.291 174.680 174.900 0.119 0.000 1.076 335 G CA 0.795 45.955 45.100 0.100 0.000 0.882 335 G HN 0.402 nan 8.290 nan 0.000 0.497 336 Q N -1.429 118.296 119.800 -0.126 0.000 2.379 336 Q HA 0.690 5.028 4.340 -0.003 0.000 0.278 336 Q C -1.197 174.658 176.000 -0.242 0.000 1.068 336 Q CA -1.018 54.770 55.803 -0.023 0.000 0.816 336 Q CB 1.963 30.660 28.738 -0.068 0.000 1.387 336 Q HN 0.293 nan 8.270 nan 0.000 0.413 337 W N 0.115 121.497 121.300 0.136 0.000 3.062 337 W HA 0.599 5.257 4.660 -0.003 0.000 0.336 337 W C -0.822 175.811 176.519 0.189 0.000 1.224 337 W CA -0.393 57.061 57.345 0.182 0.000 1.159 337 W CB 1.697 31.307 29.460 0.250 0.000 1.454 337 W HN 0.600 nan 8.180 nan 0.000 0.569 338 T N -0.738 114.065 114.554 0.415 0.000 2.900 338 T HA 0.792 5.140 4.350 -0.003 0.000 0.303 338 T C -1.477 173.363 174.700 0.232 0.000 1.142 338 T CA -0.912 61.331 62.100 0.238 0.000 1.007 338 T CB 1.964 70.915 68.868 0.137 0.000 1.156 338 T HN 0.629 nan 8.240 nan 0.000 0.490 339 Y N -0.605 119.669 120.300 -0.044 0.000 2.544 339 Y HA 0.820 5.368 4.550 -0.003 0.000 0.342 339 Y C -1.479 174.274 175.900 -0.245 0.000 1.062 339 Y CA -1.360 56.678 58.100 -0.104 0.000 1.023 339 Y CB 1.529 39.983 38.460 -0.010 0.000 1.308 339 Y HN 0.595 nan 8.280 nan 0.000 0.457 340 Q N 2.954 122.655 119.800 -0.165 0.000 2.375 340 Q HA 0.707 5.045 4.340 -0.003 0.000 0.271 340 Q C -1.366 174.670 176.000 0.059 0.000 1.074 340 Q CA -0.598 55.087 55.803 -0.197 0.000 0.808 340 Q CB 3.139 31.660 28.738 -0.361 0.000 1.327 340 Q HN 0.770 nan 8.270 nan 0.000 0.441 341 I N 2.753 123.367 120.570 0.073 0.000 2.493 341 I HA 0.689 4.857 4.170 -0.003 0.000 0.298 341 I C -0.985 175.154 176.117 0.037 0.000 0.998 341 I CA -1.097 60.177 61.300 -0.043 0.000 1.137 341 I CB 1.093 39.046 38.000 -0.079 0.000 1.310 341 I HN 0.670 nan 8.210 nan 0.000 0.445 342 Y N 2.122 122.315 120.300 -0.179 0.000 2.702 342 Y HA 0.380 4.928 4.550 -0.003 0.000 0.336 342 Y C -0.524 175.284 175.900 -0.154 0.000 1.203 342 Y CA -0.942 57.077 58.100 -0.136 0.000 1.072 342 Y CB 0.917 39.326 38.460 -0.085 0.000 1.327 342 Y HN 0.470 nan 8.280 nan 0.000 0.456 343 Q N 0.037 119.873 119.800 0.060 0.000 2.442 343 Q HA 0.214 4.552 4.340 -0.003 0.000 0.228 343 Q C -0.610 175.474 176.000 0.140 0.000 0.902 343 Q CA 0.483 56.270 55.803 -0.026 0.000 0.933 343 Q CB 0.882 29.594 28.738 -0.044 0.000 1.071 343 Q HN 0.672 nan 8.270 nan 0.000 0.562 344 E N 0.679 121.035 120.200 0.260 0.000 2.222 344 E HA 0.287 4.635 4.350 -0.003 0.000 0.267 344 E C -2.680 173.976 176.600 0.095 0.000 0.884 344 E CA -2.677 53.836 56.400 0.188 0.000 0.764 344 E CB 1.624 31.410 29.700 0.145 0.000 1.169 344 E HN -0.195 nan 8.360 nan 0.000 0.413 345 P HA -0.039 nan 4.420 nan 0.000 0.261 345 P C -0.577 176.451 177.300 -0.454 0.000 1.173 345 P CA 0.668 63.396 63.100 -0.621 0.000 0.760 345 P CB 0.060 31.391 31.700 -0.615 0.000 0.783 346 F N 0.572 120.369 119.950 -0.256 0.000 2.619 346 F HA -0.251 4.275 4.527 -0.002 0.000 0.425 346 F C 0.511 176.238 175.800 -0.121 0.000 0.575 346 F CA 1.009 58.922 58.000 -0.146 0.000 1.289 346 F CB -2.084 36.841 39.000 -0.124 0.000 1.859 346 F HN 0.286 nan 8.300 nan 0.000 0.280 347 K N 1.476 121.899 120.400 0.038 0.000 2.291 347 K HA 0.330 4.648 4.320 -0.003 0.000 0.242 347 K C -0.257 176.378 176.600 0.058 0.000 1.098 347 K CA -0.233 56.071 56.287 0.028 0.000 1.036 347 K CB 0.242 32.791 32.500 0.082 0.000 1.655 347 K HN 0.028 nan 8.250 nan 0.000 0.432 348 N N 2.080 120.811 118.700 0.051 0.000 2.472 348 N HA 0.159 4.897 4.740 -0.003 0.000 0.277 348 N C 0.611 176.182 175.510 0.101 0.000 1.081 348 N CA -0.175 52.942 53.050 0.113 0.000 0.973 348 N CB 1.099 39.653 38.487 0.112 0.000 1.105 348 N HN 0.330 nan 8.380 nan 0.000 0.470 349 L N 0.844 122.147 121.223 0.134 0.000 2.307 349 L HA 0.176 4.514 4.340 -0.003 0.000 0.211 349 L C 1.027 178.040 176.870 0.238 0.000 1.099 349 L CA 0.831 55.787 54.840 0.193 0.000 0.816 349 L CB 0.082 42.267 42.059 0.210 0.000 0.952 349 L HN 0.435 nan 8.230 nan 0.000 0.455 350 K N -0.395 120.120 120.400 0.192 0.000 2.556 350 K HA 0.420 4.738 4.320 -0.003 0.000 0.274 350 K C -1.358 175.243 176.600 0.002 0.000 0.966 350 K CA -0.455 55.914 56.287 0.138 0.000 0.865 350 K CB 2.356 34.988 32.500 0.221 0.000 1.444 350 K HN -0.080 nan 8.250 nan 0.000 0.433 351 T N -1.030 113.465 114.554 -0.099 0.000 2.933 351 T HA 0.798 5.146 4.350 -0.003 0.000 0.305 351 T C -0.323 174.122 174.700 -0.424 0.000 1.092 351 T CA -0.554 61.348 62.100 -0.331 0.000 1.008 351 T CB 1.829 70.584 68.868 -0.189 0.000 1.102 351 T HN 0.711 nan 8.240 nan 0.000 0.469 352 G N 1.010 109.273 108.800 -0.895 0.000 2.749 352 G HA2 0.683 4.641 3.960 -0.003 0.000 0.300 352 G HA3 0.683 4.641 3.960 -0.003 0.000 0.300 352 G C -1.978 172.662 174.900 -0.433 0.000 1.352 352 G CA -0.966 43.766 45.100 -0.613 0.000 0.789 352 G HN 0.814 nan 8.290 nan 0.000 0.509 353 K N -0.891 119.506 120.400 -0.004 0.000 2.426 353 K HA 0.548 4.866 4.320 -0.003 0.000 0.251 353 K C -2.149 174.666 176.600 0.359 0.000 0.941 353 K CA -0.890 55.498 56.287 0.168 0.000 0.808 353 K CB 2.631 35.167 32.500 0.059 0.000 1.265 353 K HN 0.530 nan 8.250 nan 0.000 0.432 354 Y N 1.977 122.442 120.300 0.275 0.000 2.488 354 Y HA 0.509 5.057 4.550 -0.004 0.000 0.330 354 Y C -1.359 174.702 175.900 0.269 0.000 1.013 354 Y CA -0.496 57.745 58.100 0.235 0.000 1.304 354 Y CB 1.106 39.673 38.460 0.179 0.000 1.098 354 Y HN 0.621 nan 8.280 nan 0.000 0.498 355 A N 5.467 128.184 122.820 -0.172 0.000 2.306 355 A HA 0.926 5.244 4.320 -0.003 0.000 0.314 355 A C -0.398 176.995 177.584 -0.317 0.000 1.164 355 A CA -0.422 51.522 52.037 -0.155 0.000 0.822 355 A CB 1.102 20.059 19.000 -0.072 0.000 1.130 355 A HN 0.798 nan 8.150 nan 0.000 0.496 356 R N 0.324 120.742 120.500 -0.137 0.000 3.326 356 R HA 0.726 5.064 4.340 -0.003 0.000 0.149 356 R C -0.080 176.226 176.300 0.009 0.000 0.820 356 R CA -0.104 55.971 56.100 -0.041 0.000 0.573 356 R CB -0.770 29.621 30.300 0.152 0.000 1.019 356 R HN 1.182 nan 8.270 nan 0.000 0.362 357 M N 0.108 119.711 119.600 0.007 0.000 7.319 357 M HA -0.223 4.255 4.480 -0.003 0.000 0.127 357 M C -1.077 175.115 176.300 -0.181 0.000 0.480 357 M CA 1.751 56.974 55.300 -0.129 0.000 1.311 357 M CB -0.318 32.271 32.600 -0.019 0.000 0.421 357 M HN 0.627 nan 8.290 nan 0.000 0.549 358 R N -0.859 119.566 120.500 -0.124 0.000 3.358 358 R HA -0.150 4.188 4.340 -0.003 0.000 0.248 358 R C 0.677 176.908 176.300 -0.115 0.000 0.981 358 R CA 1.552 57.594 56.100 -0.095 0.000 0.662 358 R CB -2.984 27.279 30.300 -0.062 0.000 1.037 358 R HN 1.408 nan 8.270 nan 0.000 0.460 359 G N -2.434 106.260 108.800 -0.177 0.000 3.824 359 G HA2 0.436 4.394 3.960 -0.003 0.000 0.198 359 G HA3 0.436 4.394 3.960 -0.003 0.000 0.198 359 G C 0.435 175.241 174.900 -0.156 0.000 1.400 359 G CA 0.485 45.488 45.100 -0.162 0.000 0.912 359 G HN 0.665 nan 8.290 nan 0.000 0.638 360 A N -0.518 122.146 122.820 -0.261 0.000 2.642 360 A HA 0.385 4.703 4.320 -0.003 0.000 0.164 360 A C -0.012 177.527 177.584 -0.075 0.000 1.594 360 A CA 0.765 52.728 52.037 -0.123 0.000 1.137 360 A CB -0.322 18.663 19.000 -0.026 0.000 1.353 360 A HN 0.935 nan 8.150 nan 0.000 0.450 361 H N -1.048 118.017 119.070 -0.008 0.000 2.792 361 H HA 0.626 5.180 4.556 -0.003 0.000 0.298 361 H C -0.037 175.285 175.328 -0.010 0.000 1.042 361 H CA 0.059 56.094 56.048 -0.022 0.000 1.300 361 H CB 0.279 30.016 29.762 -0.042 0.000 1.431 361 H HN -0.102 nan 8.280 nan 0.000 0.496 362 T N 1.169 115.760 114.554 0.061 0.000 3.272 362 T HA -0.018 4.330 4.350 -0.003 0.000 0.250 362 T C 0.643 175.374 174.700 0.051 0.000 1.082 362 T CA -0.266 61.862 62.100 0.047 0.000 0.968 362 T CB -0.495 68.379 68.868 0.010 0.000 1.015 362 T HN 0.552 nan 8.240 nan 0.000 0.563 363 N N 1.983 120.716 118.700 0.055 0.000 2.414 363 N HA 0.111 4.849 4.740 -0.003 0.000 0.256 363 N C 0.273 175.781 175.510 -0.004 0.000 1.029 363 N CA -0.190 52.837 53.050 -0.038 0.000 0.948 363 N CB 1.442 39.835 38.487 -0.156 0.000 1.102 363 N HN -0.061 nan 8.380 nan 0.000 0.496 364 D N 2.633 123.060 120.400 0.045 0.000 2.144 364 D HA -0.087 4.551 4.640 -0.003 0.000 0.200 364 D C 1.651 178.035 176.300 0.140 0.000 0.978 364 D CA 1.015 55.128 54.000 0.188 0.000 0.833 364 D CB 0.507 41.410 40.800 0.171 0.000 0.961 364 D HN 0.347 nan 8.370 nan 0.000 0.470 365 V N 0.334 120.242 119.914 -0.010 0.000 2.346 365 V HA -0.163 3.955 4.120 -0.003 0.000 0.244 365 V C 2.354 178.315 176.094 -0.221 0.000 1.037 365 V CA 1.525 63.817 62.300 -0.014 0.000 1.029 365 V CB -0.467 31.380 31.823 0.039 0.000 0.663 365 V HN 0.172 nan 8.190 nan 0.000 0.454 366 K N 0.072 120.091 120.400 -0.635 0.000 2.089 366 K HA -0.308 4.010 4.320 -0.003 0.000 0.210 366 K C 2.172 178.479 176.600 -0.489 0.000 1.048 366 K CA 2.153 57.865 56.287 -0.957 0.000 0.926 366 K CB -0.193 31.601 32.500 -1.176 0.000 0.714 366 K HN 0.533 nan 8.250 nan 0.000 0.448 367 Q N -0.015 119.586 119.800 -0.332 0.000 2.119 367 Q HA -0.143 4.195 4.340 -0.003 0.000 0.201 367 Q C 2.158 177.824 176.000 -0.557 0.000 0.972 367 Q CA 1.353 56.989 55.803 -0.278 0.000 0.847 367 Q CB -0.070 28.740 28.738 0.119 0.000 0.903 367 Q HN 0.327 nan 8.270 nan 0.000 0.433 368 L N -0.044 120.825 121.223 -0.589 0.000 2.131 368 L HA -0.068 4.270 4.340 -0.003 0.000 0.206 368 L C 2.028 178.752 176.870 -0.244 0.000 1.087 368 L CA 1.655 56.093 54.840 -0.670 0.000 0.767 368 L CB -0.447 41.355 42.059 -0.428 0.000 0.917 368 L HN 0.031 nan 8.230 nan 0.000 0.441 369 T N -0.414 114.130 114.554 -0.017 0.000 2.833 369 T HA -0.159 4.189 4.350 -0.003 0.000 0.269 369 T C 1.655 176.327 174.700 -0.046 0.000 1.054 369 T CA 1.756 63.957 62.100 0.169 0.000 1.135 369 T CB -0.180 68.812 68.868 0.207 0.000 0.869 369 T HN 0.481 nan 8.240 nan 0.000 0.466 370 E N 0.811 120.866 120.200 -0.241 0.000 2.107 370 E HA 0.060 4.408 4.350 -0.003 0.000 0.191 370 E C 2.546 178.801 176.600 -0.575 0.000 0.982 370 E CA 0.755 56.949 56.400 -0.342 0.000 0.809 370 E CB -0.142 29.387 29.700 -0.285 0.000 0.756 370 E HN 0.458 nan 8.360 nan 0.000 0.459 371 A N 1.009 123.360 122.820 -0.783 0.000 1.873 371 A HA -0.137 4.181 4.320 -0.003 0.000 0.215 371 A C 2.489 179.747 177.584 -0.542 0.000 1.186 371 A CA 1.071 52.533 52.037 -0.958 0.000 0.616 371 A CB -0.732 17.750 19.000 -0.863 0.000 0.823 371 A HN 0.113 nan 8.150 nan 0.000 0.442 372 V N 0.098 119.768 119.914 -0.407 0.000 2.380 372 V HA -0.369 3.749 4.120 -0.003 0.000 0.251 372 V C 2.593 178.592 176.094 -0.159 0.000 1.063 372 V CA 2.431 64.484 62.300 -0.412 0.000 1.055 372 V CB -0.995 30.582 31.823 -0.409 0.000 0.657 372 V HN 0.666 nan 8.190 nan 0.000 0.455 373 Q N -0.780 118.925 119.800 -0.158 0.000 2.137 373 Q HA -0.092 4.246 4.340 -0.003 0.000 0.198 373 Q C 2.396 178.434 176.000 0.063 0.000 0.960 373 Q CA 0.835 56.628 55.803 -0.016 0.000 0.847 373 Q CB -0.112 28.441 28.738 -0.308 0.000 0.915 373 Q HN 0.531 nan 8.270 nan 0.000 0.448 374 K N 0.622 120.944 120.400 -0.128 0.000 2.057 374 K HA -0.087 4.231 4.320 -0.003 0.000 0.206 374 K C 2.012 178.497 176.600 -0.192 0.000 1.050 374 K CA 1.005 57.220 56.287 -0.121 0.000 0.935 374 K CB -0.118 32.242 32.500 -0.234 0.000 0.715 374 K HN 0.247 nan 8.250 nan 0.000 0.439 375 I N 1.057 121.468 120.570 -0.265 0.000 2.252 375 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 375 I C 2.244 178.317 176.117 -0.072 0.000 1.102 375 I CA 1.233 62.358 61.300 -0.291 0.000 1.385 375 I CB -0.431 37.381 38.000 -0.314 0.000 1.064 375 I HN 0.117 nan 8.210 nan 0.000 0.414 376 T N -0.184 114.421 114.554 0.085 0.000 2.708 376 T HA -0.183 4.165 4.350 -0.003 0.000 0.266 376 T C 1.940 176.530 174.700 -0.183 0.000 1.037 376 T CA 2.082 64.164 62.100 -0.031 0.000 1.146 376 T CB -0.429 68.403 68.868 -0.061 0.000 0.865 376 T HN 0.336 nan 8.240 nan 0.000 0.435 377 T N 1.859 116.423 114.554 0.017 0.000 2.665 377 T HA -0.136 4.212 4.350 -0.003 0.000 0.268 377 T C 1.954 176.670 174.700 0.027 0.000 1.035 377 T CA 1.417 63.600 62.100 0.138 0.000 1.151 377 T CB -0.326 68.756 68.868 0.357 0.000 0.862 377 T HN 0.509 nan 8.240 nan 0.000 0.438 378 E N 0.408 120.536 120.200 -0.120 0.000 2.085 378 E HA -0.125 4.223 4.350 -0.003 0.000 0.194 378 E C 2.474 178.983 176.600 -0.152 0.000 0.994 378 E CA 1.231 57.431 56.400 -0.332 0.000 0.801 378 E CB -0.168 29.098 29.700 -0.723 0.000 0.743 378 E HN 0.344 nan 8.360 nan 0.000 0.453 379 S N 0.157 115.802 115.700 -0.091 0.000 2.383 379 S HA -0.115 4.353 4.470 -0.003 0.000 0.227 379 S C 1.941 176.487 174.600 -0.091 0.000 1.026 379 S CA 0.675 58.927 58.200 0.088 0.000 0.981 379 S CB -0.142 63.122 63.200 0.107 0.000 0.818 379 S HN 0.167 nan 8.310 nan 0.000 0.472 380 I N 0.917 121.322 120.570 -0.275 0.000 2.142 380 I HA -0.145 4.023 4.170 -0.003 0.000 0.240 380 I C 2.346 178.262 176.117 -0.335 0.000 1.078 380 I CA 1.088 62.121 61.300 -0.444 0.000 1.343 380 I CB -0.475 37.123 38.000 -0.670 0.000 1.046 380 I HN 0.166 nan 8.210 nan 0.000 0.405 381 V N 1.105 120.881 119.914 -0.230 0.000 2.282 381 V HA -0.320 3.798 4.120 -0.003 0.000 0.249 381 V C 2.256 178.299 176.094 -0.085 0.000 1.057 381 V CA 2.181 64.412 62.300 -0.115 0.000 1.032 381 V CB -0.462 31.416 31.823 0.092 0.000 0.645 381 V HN 0.340 nan 8.190 nan 0.000 0.447 382 I N -1.982 118.411 120.570 -0.294 0.000 2.286 382 I HA -0.166 4.002 4.170 -0.003 0.000 0.245 382 I C 1.980 177.526 176.117 -0.952 0.000 1.104 382 I CA 1.533 62.425 61.300 -0.681 0.000 1.397 382 I CB -0.178 37.018 38.000 -1.341 0.000 1.072 382 I HN 0.392 nan 8.210 nan 0.000 0.417 383 W N -0.442 120.450 121.300 -0.680 0.000 2.725 383 W HA 0.379 5.037 4.660 -0.003 0.000 0.336 383 W C 1.437 177.313 176.519 -1.072 0.000 1.012 383 W CA 0.521 57.279 57.345 -0.978 0.000 1.566 383 W CB -0.128 28.805 29.460 -0.877 0.000 1.068 383 W HN 0.263 nan 8.180 nan 0.000 0.546 384 G N 2.238 110.587 108.800 -0.751 0.000 2.168 384 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.257 384 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.257 384 G C 0.070 174.915 174.900 -0.091 0.000 0.997 384 G CA 0.944 45.852 45.100 -0.321 0.000 0.708 384 G HN 0.306 nan 8.290 nan 0.000 0.520 385 K N -0.218 120.089 120.400 -0.155 0.000 2.395 385 K HA 0.732 5.050 4.320 -0.003 0.000 0.247 385 K C 0.137 176.594 176.600 -0.238 0.000 0.973 385 K CA -0.382 55.838 56.287 -0.111 0.000 0.828 385 K CB 1.525 34.013 32.500 -0.019 0.000 1.272 385 K HN 0.281 nan 8.250 nan 0.000 0.439 386 T N -0.945 113.487 114.554 -0.203 0.000 2.909 386 T HA 0.489 4.837 4.350 -0.003 0.000 0.286 386 T C -2.415 172.173 174.700 -0.186 0.000 1.002 386 T CA -1.944 60.026 62.100 -0.216 0.000 1.074 386 T CB 0.864 69.648 68.868 -0.141 0.000 0.984 386 T HN 0.231 nan 8.240 nan 0.000 0.495 387 P HA 0.388 nan 4.420 nan 0.000 0.281 387 P C -0.822 176.256 177.300 -0.370 0.000 1.249 387 P CA -0.847 61.996 63.100 -0.428 0.000 0.810 387 P CB 0.568 31.850 31.700 -0.695 0.000 1.008 388 K N 1.880 122.080 120.400 -0.332 0.000 2.276 388 K HA 0.329 4.647 4.320 -0.003 0.000 0.283 388 K C -1.396 175.020 176.600 -0.305 0.000 1.044 388 K CA 0.171 56.336 56.287 -0.203 0.000 0.944 388 K CB -0.224 32.172 32.500 -0.174 0.000 1.012 388 K HN 0.185 nan 8.250 nan 0.000 0.472 389 F N 3.222 123.105 119.950 -0.111 0.000 2.420 389 F HA 0.354 4.879 4.527 -0.003 0.000 0.342 389 F C 0.260 175.955 175.800 -0.176 0.000 1.113 389 F CA -0.526 57.395 58.000 -0.132 0.000 1.059 389 F CB 1.762 40.694 39.000 -0.112 0.000 1.128 389 F HN 0.356 nan 8.300 nan 0.000 0.475 390 K N 5.345 125.742 120.400 -0.004 0.000 2.263 390 K HA 0.417 4.735 4.320 -0.003 0.000 0.282 390 K C -0.974 175.606 176.600 -0.033 0.000 1.089 390 K CA -0.209 56.056 56.287 -0.037 0.000 0.907 390 K CB 0.749 33.246 32.500 -0.005 0.000 1.148 390 K HN 0.520 nan 8.250 nan 0.000 0.470 391 L N 5.492 126.619 121.223 -0.161 0.000 2.272 391 L HA 0.293 4.631 4.340 -0.003 0.000 0.289 391 L C -2.071 174.782 176.870 -0.029 0.000 1.032 391 L CA -2.330 52.385 54.840 -0.208 0.000 0.810 391 L CB 1.275 42.954 42.059 -0.634 0.000 1.205 391 L HN 0.310 nan 8.230 nan 0.000 0.422 392 P HA 0.253 nan 4.420 nan 0.000 0.241 392 P C -0.599 176.787 177.300 0.143 0.000 1.760 392 P CA 0.432 63.606 63.100 0.124 0.000 1.081 392 P CB -0.057 31.756 31.700 0.188 0.000 1.975 393 I N -0.616 120.034 120.570 0.133 0.000 2.763 393 I HA 0.137 4.305 4.170 -0.003 0.000 0.292 393 I C -1.337 174.816 176.117 0.061 0.000 1.610 393 I CA -0.835 60.544 61.300 0.130 0.000 1.002 393 I CB 1.914 40.020 38.000 0.177 0.000 1.416 393 I HN -0.232 nan 8.210 nan 0.000 0.479 394 Q N 5.480 125.278 119.800 -0.003 0.000 2.297 394 Q HA 0.069 4.407 4.340 -0.003 0.000 0.267 394 Q C 0.721 176.481 176.000 -0.400 0.000 1.006 394 Q CA 0.144 55.866 55.803 -0.135 0.000 0.896 394 Q CB 1.338 30.044 28.738 -0.054 0.000 1.186 394 Q HN 0.631 nan 8.270 nan 0.000 0.392 395 K N 3.031 122.916 120.400 -0.859 0.000 2.097 395 K HA -0.301 4.017 4.320 -0.003 0.000 0.214 395 K C 0.863 177.172 176.600 -0.484 0.000 1.052 395 K CA 2.296 57.801 56.287 -1.302 0.000 0.932 395 K CB 0.297 32.284 32.500 -0.855 0.000 0.716 395 K HN 0.438 nan 8.250 nan 0.000 0.455 396 E N -0.328 119.725 120.200 -0.244 0.000 2.072 396 E HA -0.082 4.266 4.350 -0.003 0.000 0.190 396 E C 2.017 178.586 176.600 -0.051 0.000 0.982 396 E CA 1.690 58.021 56.400 -0.116 0.000 0.803 396 E CB -0.318 29.338 29.700 -0.073 0.000 0.755 396 E HN 0.338 nan 8.360 nan 0.000 0.453 397 T N 0.740 115.304 114.554 0.017 0.000 2.652 397 T HA -0.201 4.147 4.350 -0.003 0.000 0.267 397 T C 1.338 176.194 174.700 0.260 0.000 1.039 397 T CA 1.384 63.593 62.100 0.182 0.000 1.153 397 T CB -0.462 68.521 68.868 0.191 0.000 0.863 397 T HN 0.422 nan 8.240 nan 0.000 0.428 398 W N 2.046 123.334 121.300 -0.020 0.000 2.358 398 W HA -0.087 4.572 4.660 -0.003 0.000 0.303 398 W C 1.816 178.393 176.519 0.098 0.000 1.208 398 W CA 1.206 58.570 57.345 0.032 0.000 1.274 398 W CB -0.234 29.187 29.460 -0.065 0.000 1.138 398 W HN 0.422 nan 8.180 nan 0.000 0.515 399 E N -0.431 119.837 120.200 0.114 0.000 2.106 399 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 399 E C 2.243 178.670 176.600 -0.289 0.000 0.984 399 E CA 2.202 58.600 56.400 -0.003 0.000 0.806 399 E CB -0.337 29.366 29.700 0.006 0.000 0.750 399 E HN 0.235 nan 8.360 nan 0.000 0.458 400 T N -2.616 111.743 114.554 -0.323 0.000 3.007 400 T HA -0.134 4.214 4.350 -0.003 0.000 0.270 400 T C 1.249 175.423 174.700 -0.877 0.000 1.107 400 T CA 0.799 62.512 62.100 -0.645 0.000 1.118 400 T CB -0.165 68.267 68.868 -0.726 0.000 0.889 400 T HN 0.333 nan 8.240 nan 0.000 0.506 401 W N -0.739 120.391 121.300 -0.283 0.000 3.231 401 W HA 0.345 5.003 4.660 -0.004 0.000 0.234 401 W C 2.093 178.363 176.519 -0.415 0.000 1.099 401 W CA -0.955 56.223 57.345 -0.278 0.000 1.467 401 W CB -0.026 29.409 29.460 -0.041 0.000 0.800 401 W HN 0.173 nan 8.180 nan 0.000 0.739 402 W N 2.002 122.997 121.300 -0.508 0.000 2.305 402 W HA -0.267 4.391 4.660 -0.003 0.000 0.308 402 W C 1.576 177.894 176.519 -0.336 0.000 1.226 402 W CA 2.466 59.383 57.345 -0.714 0.000 1.253 402 W CB -2.002 26.381 29.460 -1.794 0.000 1.146 402 W HN -0.056 nan 8.180 nan 0.000 0.507 403 T N -0.989 112.831 114.554 -1.223 0.000 2.977 403 T HA -0.197 4.151 4.350 -0.003 0.000 0.271 403 T C 1.414 175.910 174.700 -0.341 0.000 1.105 403 T CA 1.567 63.087 62.100 -0.967 0.000 1.116 403 T CB -0.464 67.658 68.868 -1.244 0.000 0.878 403 T HN 0.081 nan 8.240 nan 0.000 0.509 404 E N 0.778 120.681 120.200 -0.495 0.000 2.347 404 E HA -0.009 4.339 4.350 -0.003 0.000 0.196 404 E C 0.691 176.959 176.600 -0.553 0.000 1.008 404 E CA 0.862 56.927 56.400 -0.558 0.000 0.852 404 E CB -0.153 29.055 29.700 -0.821 0.000 0.783 404 E HN 0.875 nan 8.360 nan 0.000 0.505 405 Y N -2.482 117.868 120.300 0.082 0.000 2.527 405 Y HA 0.174 4.722 4.550 -0.003 0.000 0.247 405 Y C 0.835 176.814 175.900 0.132 0.000 1.138 405 Y CA -0.906 57.237 58.100 0.071 0.000 1.228 405 Y CB 0.218 38.688 38.460 0.017 0.000 1.252 405 Y HN -0.019 nan 8.280 nan 0.000 0.531 406 W N 3.641 125.017 121.300 0.126 0.000 2.253 406 W HA 0.120 4.778 4.660 -0.004 0.000 0.322 406 W C -0.027 176.537 176.519 0.075 0.000 1.342 406 W CA 0.734 58.187 57.345 0.180 0.000 1.218 406 W CB 0.919 30.594 29.460 0.359 0.000 1.205 406 W HN 0.264 nan 8.180 nan 0.000 0.551 407 Q N 3.285 122.828 119.800 -0.428 0.000 2.103 407 Q HA 0.223 4.561 4.340 -0.003 0.000 0.219 407 Q C 0.180 175.889 176.000 -0.486 0.000 0.784 407 Q CA -0.250 55.352 55.803 -0.335 0.000 1.014 407 Q CB 1.325 29.887 28.738 -0.294 0.000 1.183 407 Q HN 0.370 nan 8.270 nan 0.000 0.469 408 A N 0.349 122.656 122.820 -0.855 0.000 2.282 408 A HA 0.402 4.720 4.320 -0.003 0.000 0.319 408 A C 0.965 178.314 177.584 -0.392 0.000 1.121 408 A CA -0.244 51.239 52.037 -0.923 0.000 0.836 408 A CB 0.601 18.413 19.000 -1.979 0.000 1.146 408 A HN 0.225 nan 8.150 nan 0.000 0.494 409 T N -1.666 112.633 114.554 -0.426 0.000 3.107 409 T HA 0.157 4.505 4.350 -0.003 0.000 0.249 409 T C 0.308 175.112 174.700 0.173 0.000 1.096 409 T CA -0.057 62.012 62.100 -0.051 0.000 1.012 409 T CB -0.466 68.399 68.868 -0.005 0.000 0.977 409 T HN 0.665 nan 8.240 nan 0.000 0.527 410 W N 0.282 121.860 121.300 0.464 0.000 2.762 410 W HA 0.775 5.433 4.660 -0.003 0.000 0.355 410 W C -1.287 175.613 176.519 0.636 0.000 1.124 410 W CA -1.907 55.723 57.345 0.474 0.000 1.141 410 W CB 0.850 30.593 29.460 0.472 0.000 1.432 410 W HN -0.131 nan 8.180 nan 0.000 0.586 411 I N 2.620 123.706 120.570 0.860 0.000 2.548 411 I HA 0.213 4.381 4.170 -0.003 0.000 0.287 411 I C -2.291 174.013 176.117 0.312 0.000 1.103 411 I CA -2.166 59.458 61.300 0.540 0.000 1.049 411 I CB 2.262 40.342 38.000 0.133 0.000 1.232 411 I HN -0.029 nan 8.210 nan 0.000 0.429 412 P HA 0.282 nan 4.420 nan 0.000 0.276 412 P C -0.589 176.630 177.300 -0.135 0.000 1.252 412 P CA -0.437 62.777 63.100 0.191 0.000 0.802 412 P CB 0.884 32.855 31.700 0.450 0.000 1.035 413 E N 0.262 120.396 120.200 -0.109 0.000 2.390 413 E HA 0.391 4.739 4.350 -0.003 0.000 0.261 413 E C -0.903 175.628 176.600 -0.115 0.000 1.076 413 E CA 0.392 56.637 56.400 -0.258 0.000 0.905 413 E CB 0.157 29.773 29.700 -0.139 0.000 0.984 413 E HN 0.416 nan 8.360 nan 0.000 0.427 414 W N 1.739 122.937 121.300 -0.170 0.000 3.137 414 W HA 0.563 5.220 4.660 -0.004 0.000 0.324 414 W C -1.203 175.024 176.519 -0.487 0.000 1.253 414 W CA -0.929 56.221 57.345 -0.324 0.000 1.183 414 W CB 0.106 29.257 29.460 -0.516 0.000 1.424 414 W HN 0.532 nan 8.180 nan 0.000 0.566 415 E N 0.634 120.672 120.200 -0.269 0.000 2.446 415 E HA 0.692 5.040 4.350 -0.003 0.000 0.276 415 E C -1.904 174.276 176.600 -0.701 0.000 0.969 415 E CA -1.000 55.130 56.400 -0.449 0.000 0.800 415 E CB 2.301 31.911 29.700 -0.150 0.000 1.341 415 E HN 0.311 nan 8.360 nan 0.000 0.460 416 F N 0.906 120.833 119.950 -0.039 0.000 2.427 416 F HA 0.379 4.904 4.527 -0.004 0.000 0.346 416 F C 0.467 176.251 175.800 -0.026 0.000 1.120 416 F CA -0.751 57.202 58.000 -0.079 0.000 1.033 416 F CB 1.761 40.712 39.000 -0.082 0.000 1.126 416 F HN 0.385 nan 8.300 nan 0.000 0.462 417 V N -0.169 119.817 119.914 0.120 0.000 3.406 417 V HA 0.582 4.700 4.120 -0.003 0.000 0.305 417 V C -0.349 175.800 176.094 0.091 0.000 1.136 417 V CA -0.936 61.418 62.300 0.088 0.000 1.011 417 V CB 1.733 33.593 31.823 0.062 0.000 1.221 417 V HN 0.718 nan 8.190 nan 0.000 0.454 418 N N 0.642 119.386 118.700 0.073 0.000 2.791 418 N HA 0.270 5.008 4.740 -0.003 0.000 0.265 418 N C -0.456 175.088 175.510 0.057 0.000 1.580 418 N CA -0.193 52.895 53.050 0.063 0.000 0.809 418 N CB 1.106 39.627 38.487 0.057 0.000 1.178 418 N HN 0.809 nan 8.380 nan 0.000 0.499 419 T N 2.148 116.738 114.554 0.060 0.000 2.934 419 T HA 0.156 4.504 4.350 -0.003 0.000 0.306 419 T C -1.471 173.251 174.700 0.036 0.000 1.042 419 T CA -0.079 62.052 62.100 0.053 0.000 1.145 419 T CB 0.585 69.487 68.868 0.057 0.000 0.982 419 T HN 0.306 nan 8.240 nan 0.000 0.544 420 P HA 0.480 nan 4.420 nan 0.000 0.338 420 P C -2.694 174.596 177.300 -0.016 0.000 1.273 420 P CA -1.790 61.316 63.100 0.010 0.000 0.778 420 P CB -0.209 31.500 31.700 0.015 0.000 1.452 421 P HA 0.203 nan 4.420 nan 0.000 0.212 421 P C -0.131 177.067 177.300 -0.171 0.000 1.816 421 P CA -0.043 63.009 63.100 -0.080 0.000 0.944 421 P CB -0.694 30.968 31.700 -0.063 0.000 1.896 422 L N -2.927 118.189 121.223 -0.179 0.000 2.857 422 L HA 0.259 4.597 4.340 -0.003 0.000 0.249 422 L C 1.118 177.879 176.870 -0.182 0.000 1.172 422 L CA 0.325 54.949 54.840 -0.360 0.000 0.980 422 L CB -0.590 41.291 42.059 -0.296 0.000 1.299 422 L HN -0.214 nan 8.230 nan 0.000 0.535 423 V N -0.001 119.868 119.914 -0.075 0.000 2.273 423 V HA -0.067 4.051 4.120 -0.003 0.000 0.242 423 V C 2.197 178.285 176.094 -0.011 0.000 1.035 423 V CA 1.584 63.897 62.300 0.022 0.000 1.013 423 V CB -0.367 31.462 31.823 0.011 0.000 0.652 423 V HN 0.470 nan 8.190 nan 0.000 0.452 424 K N 0.116 120.469 120.400 -0.079 0.000 2.668 424 K HA 0.028 4.346 4.320 -0.003 0.000 0.204 424 K C 0.788 177.293 176.600 -0.158 0.000 1.016 424 K CA 0.670 56.911 56.287 -0.077 0.000 1.131 424 K CB -0.430 32.028 32.500 -0.070 0.000 0.891 424 K HN 0.322 nan 8.250 nan 0.000 0.499 425 L N -2.370 118.675 121.223 -0.296 0.000 2.717 425 L HA 0.259 4.597 4.340 -0.003 0.000 0.239 425 L C 0.782 177.373 176.870 -0.465 0.000 1.086 425 L CA 0.403 54.896 54.840 -0.579 0.000 0.897 425 L CB -0.172 41.010 42.059 -1.461 0.000 1.214 425 L HN 0.208 nan 8.230 nan 0.000 0.508 426 W N -1.530 119.746 121.300 -0.039 0.000 3.278 426 W HA 0.352 5.011 4.660 -0.002 0.000 0.308 426 W C 0.214 176.877 176.519 0.240 0.000 1.253 426 W CA 0.078 57.505 57.345 0.137 0.000 1.759 426 W CB 0.641 30.171 29.460 0.117 0.000 1.093 426 W HN -0.068 nan 8.180 nan 0.000 0.648 427 Y N 0.000 120.398 120.300 0.163 0.000 2.660 427 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 427 Y CA 0.000 58.164 58.100 0.107 0.000 1.940 427 Y CB 0.000 38.533 38.460 0.121 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758