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 1cru_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVPLTPSQFA KAKSENFDKK VILSNLNKPH ALLWGPDNQI WLTERATGKI DATA SEQUENCE LRVNPESGSV KTVFQVPEIV NDADGQNGLL GFAFHPDFKN NPYIYISGTF DATA SEQUENCE KNPKSTDKEL PNQTIIRRYT YNKSTDTLEK PVDLLAGLPS SKDHQSGRLV DATA SEQUENCE IGPDQKIYYT IGDQGRNQLA YLFLPNQAQH TPTQQELNGK DYHTYMGKVL DATA SEQUENCE RLNLDGSIPK DNPSFNGVVS HIYTLGHRNP QGLAFTPNGK LLQSEQGPNS DATA SEQUENCE DDEINLIVKG GNYGWPNVAG YKDDSGYAYA NYSAAANKSI KDLAQNGVKV DATA SEQUENCE AAGVPVTKES EWTGKNFVPP LKTLYTVQDT YNYNDPTCGE MTYICWPTVA DATA SEQUENCE PSSAYVYKGG KKAITGWENT LLVPSLKRGV IFRIKLDPTY STTYDDAVPM DATA SEQUENCE FKSNNRYRDV IASPDGNVLY VLTDTAGNVQ KDDGSVTNTL ENPGSLIKFT DATA SEQUENCE YK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.443 176.300 0.238 0.000 2.045 1 D CA 0.000 54.124 54.000 0.206 0.000 0.868 1 D CB 0.000 40.926 40.800 0.211 0.000 0.688 2 V N 1.776 121.745 119.914 0.092 0.000 2.546 2 V HA 0.399 4.518 4.120 -0.000 0.000 0.284 2 V C -1.957 173.906 176.094 -0.384 0.000 1.050 2 V CA -1.205 61.063 62.300 -0.054 0.000 0.981 2 V CB 1.069 32.862 31.823 -0.050 0.000 0.990 2 V HN 0.411 nan 8.190 nan 0.000 0.474 3 P HA 0.152 nan 4.420 nan 0.000 0.266 3 P C -0.362 176.555 177.300 -0.639 0.000 1.195 3 P CA -0.031 62.329 63.100 -1.233 0.000 0.768 3 P CB 0.410 31.805 31.700 -0.508 0.000 0.838 4 L N 1.703 122.559 121.223 -0.611 0.000 2.436 4 L HA 0.271 4.611 4.340 -0.000 0.000 0.265 4 L C 1.392 178.179 176.870 -0.138 0.000 1.168 4 L CA -0.320 54.282 54.840 -0.396 0.000 0.815 4 L CB 0.330 41.913 42.059 -0.795 0.000 1.109 4 L HN 0.440 nan 8.230 nan 0.000 0.462 5 T N -1.664 112.837 114.554 -0.088 0.000 2.874 5 T HA 0.251 4.600 4.350 -0.000 0.000 0.281 5 T C -1.951 172.857 174.700 0.180 0.000 0.994 5 T CA -1.762 60.371 62.100 0.055 0.000 1.015 5 T CB 1.320 70.198 68.868 0.017 0.000 1.028 5 T HN 0.333 nan 8.240 nan 0.000 0.523 6 P HA -0.113 nan 4.420 nan 0.000 0.216 6 P C 1.865 179.270 177.300 0.176 0.000 1.150 6 P CA 1.089 64.329 63.100 0.233 0.000 0.843 6 P CB -0.062 31.715 31.700 0.129 0.000 0.787 7 S N -1.040 114.719 115.700 0.097 0.000 2.383 7 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 7 S C 1.977 176.601 174.600 0.041 0.000 1.026 7 S CA 1.197 59.433 58.200 0.059 0.000 0.981 7 S CB -0.696 62.522 63.200 0.030 0.000 0.818 7 S HN 0.153 nan 8.310 nan 0.000 0.472 8 Q N -0.761 119.039 119.800 -0.001 0.000 2.123 8 Q HA 0.002 4.342 4.340 -0.000 0.000 0.199 8 Q C 1.750 177.703 176.000 -0.079 0.000 0.966 8 Q CA 1.566 57.319 55.803 -0.083 0.000 0.845 8 Q CB -0.226 28.401 28.738 -0.186 0.000 0.907 8 Q HN 0.645 nan 8.270 nan 0.000 0.439 9 F N 0.287 120.258 119.950 0.035 0.000 2.146 9 F HA -0.148 4.378 4.527 -0.000 0.000 0.298 9 F C 2.388 178.194 175.800 0.010 0.000 1.096 9 F CA 0.736 58.753 58.000 0.029 0.000 1.275 9 F CB -0.222 38.806 39.000 0.047 0.000 1.008 9 F HN 0.076 nan 8.300 nan 0.000 0.480 10 A N 0.320 123.261 122.820 0.201 0.000 1.978 10 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 10 A C 2.023 179.651 177.584 0.072 0.000 1.170 10 A CA 2.058 54.164 52.037 0.115 0.000 0.636 10 A CB -0.655 18.396 19.000 0.086 0.000 0.810 10 A HN 0.351 nan 8.150 nan 0.000 0.448 11 K N 0.624 121.054 120.400 0.051 0.000 2.288 11 K HA 0.190 4.510 4.320 -0.000 0.000 0.201 11 K C 0.927 177.533 176.600 0.010 0.000 1.048 11 K CA 1.182 57.483 56.287 0.023 0.000 0.956 11 K CB -0.501 32.002 32.500 0.005 0.000 0.746 11 K HN 0.228 nan 8.250 nan 0.000 0.461 12 A N 1.766 124.593 122.820 0.011 0.000 3.051 12 A HA 0.115 4.435 4.320 -0.000 0.000 0.257 12 A C 0.421 177.976 177.584 -0.048 0.000 1.785 12 A CA -0.276 51.742 52.037 -0.032 0.000 1.420 12 A CB -0.326 18.652 19.000 -0.037 0.000 1.063 12 A HN 0.174 nan 8.150 nan 0.000 0.630 13 K N 0.296 120.679 120.400 -0.028 0.000 2.400 13 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 13 K C 0.386 176.959 176.600 -0.045 0.000 1.033 13 K CA 0.468 56.751 56.287 -0.006 0.000 1.021 13 K CB 0.033 32.553 32.500 0.035 0.000 0.808 13 K HN 0.558 nan 8.250 nan 0.000 0.505 14 S N 1.833 117.465 115.700 -0.114 0.000 3.667 14 S HA -0.110 4.360 4.470 -0.000 0.000 0.405 14 S C 0.384 175.039 174.600 0.092 0.000 0.913 14 S CA 0.589 58.717 58.200 -0.121 0.000 1.288 14 S CB -1.192 61.621 63.200 -0.644 0.000 0.905 14 S HN 0.387 nan 8.310 nan 0.000 0.550 15 E N 1.073 121.317 120.200 0.074 0.000 2.516 15 E HA -0.064 4.286 4.350 -0.000 0.000 0.199 15 E C 1.492 178.128 176.600 0.060 0.000 1.069 15 E CA 0.788 57.235 56.400 0.078 0.000 0.876 15 E CB -0.078 29.644 29.700 0.036 0.000 0.843 15 E HN 0.851 nan 8.360 nan 0.000 0.530 16 N N 0.069 118.813 118.700 0.075 0.000 2.322 16 N HA 0.003 4.743 4.740 -0.000 0.000 0.194 16 N C -0.630 174.729 175.510 -0.251 0.000 1.126 16 N CA 0.099 53.072 53.050 -0.129 0.000 0.845 16 N CB 0.046 38.429 38.487 -0.173 0.000 0.976 16 N HN -0.018 nan 8.380 nan 0.000 0.475 17 F N 0.277 120.269 119.950 0.069 0.000 2.563 17 F HA 0.388 4.915 4.527 -0.000 0.000 0.316 17 F C -0.017 175.897 175.800 0.188 0.000 1.076 17 F CA -1.187 56.924 58.000 0.185 0.000 0.921 17 F CB 1.534 40.788 39.000 0.422 0.000 1.209 17 F HN -0.217 nan 8.300 nan 0.000 0.462 18 D N 1.963 122.561 120.400 0.331 0.000 2.210 18 D HA 0.171 4.811 4.640 -0.000 0.000 0.249 18 D C -0.544 175.920 176.300 0.272 0.000 1.078 18 D CA -0.326 53.812 54.000 0.229 0.000 0.875 18 D CB 1.929 42.796 40.800 0.111 0.000 1.175 18 D HN 0.395 nan 8.370 nan 0.000 0.440 19 K N 2.101 122.626 120.400 0.208 0.000 2.185 19 K HA 0.333 4.653 4.320 -0.000 0.000 0.269 19 K C -0.790 175.780 176.600 -0.051 0.000 0.987 19 K CA -0.666 55.657 56.287 0.060 0.000 0.865 19 K CB 1.146 33.745 32.500 0.164 0.000 1.090 19 K HN 0.232 nan 8.250 nan 0.000 0.450 20 K N 3.810 124.108 120.400 -0.170 0.000 2.541 20 K HA 0.227 4.547 4.320 -0.000 0.000 0.250 20 K C -1.478 175.032 176.600 -0.149 0.000 0.950 20 K CA -0.747 55.474 56.287 -0.110 0.000 0.805 20 K CB 1.768 34.232 32.500 -0.060 0.000 1.166 20 K HN 0.334 nan 8.250 nan 0.000 0.430 21 V N 6.973 126.828 119.914 -0.098 0.000 2.405 21 V HA 0.128 4.248 4.120 -0.000 0.000 0.264 21 V C 1.313 177.380 176.094 -0.045 0.000 1.048 21 V CA -0.084 62.165 62.300 -0.084 0.000 0.966 21 V CB 0.693 32.482 31.823 -0.057 0.000 1.015 21 V HN 0.834 nan 8.190 nan 0.000 0.477 22 I N 4.379 124.931 120.570 -0.032 0.000 2.400 22 I HA 0.109 4.279 4.170 -0.000 0.000 0.248 22 I C 0.539 176.649 176.117 -0.010 0.000 1.109 22 I CA 1.194 62.492 61.300 -0.003 0.000 1.425 22 I CB 0.200 38.221 38.000 0.035 0.000 1.094 22 I HN 0.377 nan 8.210 nan 0.000 0.425 23 L N -0.896 120.318 121.223 -0.014 0.000 2.465 23 L HA 0.441 4.781 4.340 -0.000 0.000 0.257 23 L C -1.022 175.837 176.870 -0.018 0.000 0.988 23 L CA -0.348 54.482 54.840 -0.017 0.000 0.827 23 L CB 2.488 44.535 42.059 -0.019 0.000 1.397 23 L HN -0.067 nan 8.230 nan 0.000 0.410 24 S N 0.242 115.931 115.700 -0.019 0.000 2.651 24 S HA 0.404 4.874 4.470 -0.000 0.000 0.279 24 S C -0.203 174.386 174.600 -0.019 0.000 1.148 24 S CA -0.551 57.638 58.200 -0.019 0.000 0.837 24 S CB 1.765 64.954 63.200 -0.020 0.000 1.138 24 S HN 0.736 nan 8.310 nan 0.000 0.478 25 N N 0.321 119.010 118.700 -0.018 0.000 2.725 25 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 25 N C -0.692 174.806 175.510 -0.019 0.000 1.103 25 N CA 0.420 53.459 53.050 -0.018 0.000 0.707 25 N CB -1.656 36.819 38.487 -0.019 0.000 1.043 25 N HN 0.563 nan 8.380 nan 0.000 0.553 26 L N 0.030 121.243 121.223 -0.017 0.000 2.473 26 L HA 0.108 4.448 4.340 -0.000 0.000 0.268 26 L C 1.267 178.128 176.870 -0.016 0.000 1.215 26 L CA 0.054 54.883 54.840 -0.018 0.000 0.823 26 L CB 0.271 42.322 42.059 -0.014 0.000 1.099 26 L HN 0.276 nan 8.230 nan 0.000 0.483 27 N N 2.065 120.753 118.700 -0.020 0.000 2.767 27 N HA 0.103 4.843 4.740 -0.000 0.000 0.238 27 N C -0.862 174.641 175.510 -0.012 0.000 1.083 27 N CA -0.360 52.678 53.050 -0.019 0.000 0.964 27 N CB 0.018 38.488 38.487 -0.029 0.000 1.252 27 N HN 0.443 nan 8.380 nan 0.000 0.512 28 K N 0.688 121.089 120.400 0.002 0.000 3.393 28 K HA -0.104 4.216 4.320 -0.000 0.000 0.272 28 K C -2.578 174.052 176.600 0.050 0.000 1.004 28 K CA 0.001 56.302 56.287 0.024 0.000 0.764 28 K CB -1.189 31.317 32.500 0.010 0.000 1.373 28 K HN 0.531 nan 8.250 nan 0.000 0.458 29 P HA -0.059 nan 4.420 nan 0.000 0.268 29 P C -0.094 177.279 177.300 0.122 0.000 1.204 29 P CA 0.650 63.786 63.100 0.061 0.000 0.768 29 P CB 0.951 32.673 31.700 0.036 0.000 0.842 30 H N 2.634 121.713 119.070 0.016 0.000 2.176 30 H HA 0.505 5.060 4.556 -0.000 0.000 0.228 30 H C -0.203 175.169 175.328 0.073 0.000 0.879 30 H CA 0.548 56.619 56.048 0.037 0.000 1.027 30 H CB 0.670 30.445 29.762 0.022 0.000 1.356 30 H HN 0.511 nan 8.280 nan 0.000 0.425 31 A N 1.441 124.342 122.820 0.135 0.000 2.374 31 A HA 0.639 4.959 4.320 -0.000 0.000 0.317 31 A C -1.316 176.411 177.584 0.237 0.000 1.094 31 A CA -0.603 51.529 52.037 0.159 0.000 0.765 31 A CB 1.019 20.207 19.000 0.313 0.000 1.268 31 A HN 0.456 nan 8.150 nan 0.000 0.438 32 L N -0.075 121.290 121.223 0.238 0.000 2.393 32 L HA 0.961 5.301 4.340 -0.000 0.000 0.260 32 L C -1.793 175.244 176.870 0.277 0.000 1.002 32 L CA -0.881 54.127 54.840 0.280 0.000 0.818 32 L CB 1.863 44.033 42.059 0.184 0.000 1.369 32 L HN 0.611 nan 8.230 nan 0.000 0.412 33 L N 1.619 123.037 121.223 0.325 0.000 2.434 33 L HA 0.412 4.752 4.340 -0.000 0.000 0.260 33 L C -1.184 175.863 176.870 0.295 0.000 0.983 33 L CA -0.415 54.588 54.840 0.272 0.000 0.820 33 L CB 2.726 44.876 42.059 0.152 0.000 1.361 33 L HN 0.737 nan 8.230 nan 0.000 0.410 34 W N 2.840 124.199 121.300 0.098 0.000 2.485 34 W HA 0.356 5.016 4.660 0.000 0.000 0.315 34 W C 0.236 176.698 176.519 -0.095 0.000 1.304 34 W CA -0.328 57.032 57.345 0.026 0.000 1.345 34 W CB 1.208 30.681 29.460 0.021 0.000 1.368 34 W HN 0.616 nan 8.180 nan 0.000 0.497 35 G N 6.379 114.900 108.800 -0.465 0.000 2.594 35 G HA2 0.116 4.076 3.960 -0.000 0.000 0.243 35 G HA3 0.116 4.076 3.960 -0.000 0.000 0.243 35 G C -1.875 172.576 174.900 -0.749 0.000 1.229 35 G CA -0.881 43.751 45.100 -0.781 0.000 0.843 35 G HN 0.359 nan 8.290 nan 0.000 0.578 36 P HA -0.027 nan 4.420 nan 0.000 0.225 36 P C 0.780 177.878 177.300 -0.337 0.000 1.148 36 P CA 1.152 63.836 63.100 -0.693 0.000 0.779 36 P CB 0.237 31.311 31.700 -1.043 0.000 0.780 37 D N -2.706 117.509 120.400 -0.309 0.000 2.363 37 D HA 0.012 4.652 4.640 -0.000 0.000 0.214 37 D C 0.185 176.404 176.300 -0.135 0.000 1.093 37 D CA -0.492 53.437 54.000 -0.118 0.000 0.837 37 D CB -1.084 39.710 40.800 -0.011 0.000 0.948 37 D HN -0.102 nan 8.370 nan 0.000 0.507 38 N N 0.431 118.975 118.700 -0.260 0.000 2.776 38 N HA -0.149 4.591 4.740 -0.000 0.000 0.250 38 N C -0.723 174.374 175.510 -0.687 0.000 1.112 38 N CA 0.708 53.536 53.050 -0.370 0.000 0.733 38 N CB -0.850 37.686 38.487 0.082 0.000 1.097 38 N HN 0.479 nan 8.380 nan 0.000 0.558 39 Q N 0.013 119.450 119.800 -0.604 0.000 2.297 39 Q HA 0.495 4.835 4.340 -0.000 0.000 0.269 39 Q C 0.566 176.248 176.000 -0.530 0.000 1.051 39 Q CA -0.664 54.838 55.803 -0.503 0.000 0.869 39 Q CB 1.711 30.285 28.738 -0.274 0.000 1.346 39 Q HN 0.104 nan 8.270 nan 0.000 0.457 40 I N 1.146 121.456 120.570 -0.433 0.000 2.371 40 I HA 0.183 4.353 4.170 -0.000 0.000 0.290 40 I C -0.595 175.530 176.117 0.014 0.000 1.028 40 I CA -0.249 60.905 61.300 -0.242 0.000 1.345 40 I CB -0.031 37.783 38.000 -0.309 0.000 1.407 40 I HN 0.421 nan 8.210 nan 0.000 0.501 41 W N 7.985 129.275 121.300 -0.017 0.000 2.529 41 W HA 0.646 5.306 4.660 -0.000 0.000 0.321 41 W C -0.461 176.183 176.519 0.208 0.000 1.047 41 W CA -0.751 56.681 57.345 0.145 0.000 1.216 41 W CB 1.280 30.973 29.460 0.387 0.000 1.357 41 W HN 0.248 nan 8.180 nan 0.000 0.489 42 L N 0.324 121.689 121.223 0.238 0.000 2.415 42 L HA 0.960 5.300 4.340 -0.000 0.000 0.256 42 L C -0.113 176.688 176.870 -0.114 0.000 1.010 42 L CA -0.901 54.003 54.840 0.107 0.000 0.826 42 L CB 1.667 43.771 42.059 0.075 0.000 1.405 42 L HN 0.307 nan 8.230 nan 0.000 0.410 43 T N -2.267 112.195 114.554 -0.152 0.000 2.925 43 T HA 0.656 5.006 4.350 -0.000 0.000 0.285 43 T C -0.419 174.244 174.700 -0.060 0.000 1.021 43 T CA -0.627 61.351 62.100 -0.203 0.000 1.042 43 T CB 1.603 70.320 68.868 -0.251 0.000 1.037 43 T HN 0.740 nan 8.240 nan 0.000 0.481 44 E N 1.002 121.157 120.200 -0.075 0.000 2.092 44 E HA 0.246 4.596 4.350 -0.000 0.000 0.271 44 E C 0.914 177.480 176.600 -0.057 0.000 0.919 44 E CA -0.596 55.778 56.400 -0.043 0.000 0.760 44 E CB 1.741 31.409 29.700 -0.054 0.000 1.106 44 E HN 0.694 nan 8.360 nan 0.000 0.408 45 R N 3.061 123.535 120.500 -0.043 0.000 2.096 45 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 45 R C 1.764 178.002 176.300 -0.103 0.000 1.127 45 R CA 1.873 57.906 56.100 -0.112 0.000 0.968 45 R CB -0.007 30.186 30.300 -0.179 0.000 0.861 45 R HN 0.549 nan 8.270 nan 0.000 0.440 46 A N -0.247 122.531 122.820 -0.071 0.000 1.929 46 A HA -0.111 4.208 4.320 -0.000 0.000 0.216 46 A C 2.100 179.642 177.584 -0.071 0.000 1.176 46 A CA 1.787 53.784 52.037 -0.066 0.000 0.628 46 A CB -0.518 18.455 19.000 -0.046 0.000 0.816 46 A HN 0.614 nan 8.150 nan 0.000 0.444 47 T N -5.325 109.186 114.554 -0.071 0.000 3.037 47 T HA 0.404 4.754 4.350 -0.000 0.000 0.251 47 T C 1.442 176.089 174.700 -0.089 0.000 1.079 47 T CA 1.141 63.197 62.100 -0.075 0.000 1.067 47 T CB 0.204 69.029 68.868 -0.071 0.000 0.948 47 T HN 1.680 nan 8.240 nan 0.000 0.496 48 G N 1.667 110.411 108.800 -0.094 0.000 2.148 48 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 48 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 48 G C -0.066 174.767 174.900 -0.112 0.000 0.981 48 G CA 0.146 45.189 45.100 -0.094 0.000 0.670 48 G HN 0.665 nan 8.290 nan 0.000 0.528 49 K N -0.130 120.202 120.400 -0.113 0.000 2.270 49 K HA 0.567 4.887 4.320 -0.000 0.000 0.276 49 K C 0.289 176.817 176.600 -0.120 0.000 1.023 49 K CA -0.228 55.989 56.287 -0.117 0.000 0.955 49 K CB 1.021 33.460 32.500 -0.102 0.000 0.975 49 K HN 0.249 nan 8.250 nan 0.000 0.471 50 I N 5.108 125.624 120.570 -0.090 0.000 2.359 50 I HA 0.209 4.379 4.170 -0.000 0.000 0.284 50 I C -0.481 175.586 176.117 -0.083 0.000 1.018 50 I CA -0.509 60.731 61.300 -0.101 0.000 1.173 50 I CB 0.670 38.675 38.000 0.008 0.000 1.326 50 I HN 0.298 nan 8.210 nan 0.000 0.462 51 L N 6.261 127.412 121.223 -0.120 0.000 2.334 51 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 51 L C 0.031 176.733 176.870 -0.279 0.000 1.036 51 L CA -0.760 53.981 54.840 -0.166 0.000 0.807 51 L CB 1.587 43.572 42.059 -0.122 0.000 1.231 51 L HN 0.550 nan 8.230 nan 0.000 0.438 52 R N 1.573 121.821 120.500 -0.419 0.000 2.480 52 R HA 0.692 5.032 4.340 -0.000 0.000 0.306 52 R C -1.713 174.365 176.300 -0.370 0.000 0.958 52 R CA -0.493 55.230 56.100 -0.628 0.000 0.861 52 R CB 1.902 31.569 30.300 -1.056 0.000 1.171 52 R HN 0.459 nan 8.270 nan 0.000 0.445 53 V N 4.342 124.074 119.914 -0.304 0.000 2.604 53 V HA 0.295 4.415 4.120 -0.000 0.000 0.305 53 V C -0.192 175.776 176.094 -0.210 0.000 1.043 53 V CA -1.078 61.099 62.300 -0.205 0.000 0.888 53 V CB 1.732 33.470 31.823 -0.142 0.000 0.995 53 V HN 0.750 nan 8.190 nan 0.000 0.429 54 N N 5.071 123.680 118.700 -0.151 0.000 2.444 54 N HA 0.247 4.987 4.740 -0.000 0.000 0.271 54 N C -1.962 173.503 175.510 -0.076 0.000 1.069 54 N CA -1.498 51.478 53.050 -0.124 0.000 0.965 54 N CB 2.439 40.874 38.487 -0.085 0.000 1.092 54 N HN 0.251 nan 8.380 nan 0.000 0.476 55 P HA -0.076 nan 4.420 nan 0.000 0.216 55 P C 0.840 178.193 177.300 0.087 0.000 1.153 55 P CA 1.096 64.222 63.100 0.045 0.000 0.848 55 P CB 0.463 32.222 31.700 0.099 0.000 0.787 56 E N -0.487 119.747 120.200 0.057 0.000 2.076 56 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 56 E C 2.095 178.715 176.600 0.032 0.000 0.979 56 E CA 1.711 58.144 56.400 0.054 0.000 0.807 56 E CB -0.575 29.151 29.700 0.043 0.000 0.761 56 E HN 0.314 nan 8.360 nan 0.000 0.454 57 S N -1.364 114.344 115.700 0.012 0.000 2.470 57 S HA 0.169 4.639 4.470 -0.000 0.000 0.222 57 S C 1.698 176.294 174.600 -0.007 0.000 1.024 57 S CA 0.901 59.101 58.200 0.000 0.000 0.931 57 S CB 0.538 63.732 63.200 -0.010 0.000 0.791 57 S HN 0.285 nan 8.310 nan 0.000 0.513 58 G N 1.795 110.588 108.800 -0.011 0.000 2.162 58 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 58 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 58 G C 0.222 175.098 174.900 -0.040 0.000 0.976 58 G CA 0.416 45.505 45.100 -0.019 0.000 0.655 58 G HN 1.574 nan 8.290 nan 0.000 0.533 59 S N -0.659 115.014 115.700 -0.046 0.000 2.552 59 S HA 0.497 4.967 4.470 -0.000 0.000 0.289 59 S C 0.243 174.794 174.600 -0.082 0.000 1.304 59 S CA 0.257 58.423 58.200 -0.056 0.000 1.063 59 S CB 1.857 65.025 63.200 -0.053 0.000 0.848 59 S HN 1.349 nan 8.310 nan 0.000 0.499 60 V N 3.097 122.962 119.914 -0.081 0.000 2.680 60 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 60 V C -0.111 175.919 176.094 -0.106 0.000 1.052 60 V CA -0.926 61.312 62.300 -0.104 0.000 0.908 60 V CB 1.666 33.438 31.823 -0.086 0.000 1.001 60 V HN 1.028 nan 8.190 nan 0.000 0.431 61 K N 1.327 121.642 120.400 -0.141 0.000 2.427 61 K HA 0.531 4.851 4.320 -0.000 0.000 0.252 61 K C -0.754 175.764 176.600 -0.137 0.000 0.931 61 K CA -0.448 55.763 56.287 -0.126 0.000 0.793 61 K CB 2.112 34.534 32.500 -0.130 0.000 1.211 61 K HN 0.754 nan 8.250 nan 0.000 0.426 62 T N 3.398 117.896 114.554 -0.095 0.000 2.855 62 T HA 0.065 4.414 4.350 -0.000 0.000 0.290 62 T C 1.366 176.038 174.700 -0.048 0.000 0.941 62 T CA -0.396 61.655 62.100 -0.082 0.000 1.030 62 T CB 0.568 69.394 68.868 -0.070 0.000 0.935 62 T HN 0.394 nan 8.240 nan 0.000 0.564 63 V N 2.900 122.781 119.914 -0.054 0.000 2.427 63 V HA 0.069 4.189 4.120 -0.000 0.000 0.248 63 V C 0.453 176.673 176.094 0.211 0.000 1.051 63 V CA 1.310 63.633 62.300 0.039 0.000 1.048 63 V CB -0.490 31.321 31.823 -0.021 0.000 0.666 63 V HN 0.785 nan 8.190 nan 0.000 0.456 64 F N -0.934 118.998 119.950 -0.031 0.000 2.703 64 F HA 0.524 5.051 4.527 -0.000 0.000 0.308 64 F C -0.911 174.846 175.800 -0.071 0.000 1.126 64 F CA -1.169 56.804 58.000 -0.045 0.000 0.959 64 F CB 1.718 40.680 39.000 -0.063 0.000 1.297 64 F HN -0.120 nan 8.300 nan 0.000 0.441 65 Q N 4.201 123.486 119.800 -0.858 0.000 2.339 65 Q HA 0.584 4.924 4.340 -0.000 0.000 0.268 65 Q C -1.604 173.860 176.000 -0.894 0.000 1.027 65 Q CA -0.809 54.623 55.803 -0.617 0.000 0.759 65 Q CB 1.804 30.329 28.738 -0.354 0.000 1.244 65 Q HN 0.602 nan 8.270 nan 0.000 0.464 66 V N 6.879 126.525 119.914 -0.446 0.000 2.458 66 V HA 0.107 4.227 4.120 -0.000 0.000 0.287 66 V C -1.949 174.132 176.094 -0.020 0.000 1.009 66 V CA -0.823 61.418 62.300 -0.099 0.000 1.091 66 V CB -0.080 31.870 31.823 0.211 0.000 0.960 66 V HN 0.751 nan 8.190 nan 0.000 0.476 67 P HA 0.165 nan 4.420 nan 0.000 0.271 67 P C 0.338 177.761 177.300 0.206 0.000 1.218 67 P CA -0.162 62.976 63.100 0.064 0.000 0.780 67 P CB 0.283 32.024 31.700 0.069 0.000 0.901 68 E N -0.913 119.371 120.200 0.140 0.000 2.971 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.278 68 E C -0.018 176.708 176.600 0.209 0.000 1.009 68 E CA 0.047 56.560 56.400 0.190 0.000 0.862 68 E CB -1.200 28.642 29.700 0.237 0.000 1.436 68 E HN 0.380 nan 8.360 nan 0.000 0.434 69 I N 1.601 122.207 120.570 0.060 0.000 2.710 69 I HA -0.013 4.157 4.170 -0.000 0.000 0.286 69 I C 0.860 176.895 176.117 -0.137 0.000 1.181 69 I CA 0.528 61.709 61.300 -0.199 0.000 1.430 69 I CB 0.665 38.556 38.000 -0.183 0.000 1.367 69 I HN -0.154 nan 8.210 nan 0.000 0.577 70 V N 7.903 127.702 119.914 -0.191 0.000 2.394 70 V HA 0.379 4.499 4.120 -0.000 0.000 0.282 70 V C 0.292 176.324 176.094 -0.103 0.000 1.031 70 V CA -0.666 61.576 62.300 -0.097 0.000 0.881 70 V CB 1.605 33.396 31.823 -0.053 0.000 0.982 70 V HN 0.786 nan 8.190 nan 0.000 0.451 71 N N 3.017 121.676 118.700 -0.069 0.000 2.287 71 N HA 0.293 5.033 4.740 -0.000 0.000 0.289 71 N C -1.847 173.641 175.510 -0.037 0.000 1.066 71 N CA -0.518 52.495 53.050 -0.062 0.000 0.841 71 N CB 2.669 41.114 38.487 -0.070 0.000 1.599 71 N HN 0.588 nan 8.380 nan 0.000 0.476 72 D N 2.066 122.450 120.400 -0.027 0.000 2.168 72 D HA 0.269 4.909 4.640 -0.000 0.000 0.246 72 D C 0.907 177.196 176.300 -0.019 0.000 1.050 72 D CA -0.316 53.674 54.000 -0.017 0.000 0.857 72 D CB 2.157 42.955 40.800 -0.005 0.000 1.169 72 D HN 0.667 nan 8.370 nan 0.000 0.453 73 A N 2.631 125.440 122.820 -0.018 0.000 1.978 73 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 73 A C 1.282 178.856 177.584 -0.016 0.000 1.170 73 A CA 1.444 53.470 52.037 -0.018 0.000 0.636 73 A CB -0.131 18.860 19.000 -0.017 0.000 0.810 73 A HN 0.606 nan 8.150 nan 0.000 0.448 74 D N -1.229 119.161 120.400 -0.017 0.000 2.358 74 D HA 0.300 4.939 4.640 -0.000 0.000 0.224 74 D C 0.633 176.923 176.300 -0.016 0.000 1.123 74 D CA 0.611 54.599 54.000 -0.020 0.000 0.833 74 D CB -0.350 40.433 40.800 -0.029 0.000 0.946 74 D HN 0.286 nan 8.370 nan 0.000 0.505 75 G N -0.469 108.326 108.800 -0.009 0.000 2.685 75 G HA2 0.386 4.346 3.960 -0.000 0.000 0.298 75 G HA3 0.386 4.346 3.960 -0.000 0.000 0.298 75 G C -0.047 174.853 174.900 0.000 0.000 1.277 75 G CA -0.657 44.445 45.100 0.002 0.000 0.986 75 G HN 0.029 nan 8.290 nan 0.000 0.487 76 Q N -0.443 119.363 119.800 0.009 0.000 2.198 76 Q HA 0.107 4.447 4.340 -0.000 0.000 0.209 76 Q C 0.236 176.216 176.000 -0.033 0.000 0.848 76 Q CA -0.482 55.324 55.803 0.004 0.000 0.974 76 Q CB 0.320 29.084 28.738 0.043 0.000 1.115 76 Q HN 0.639 nan 8.270 nan 0.000 0.494 77 N N -0.266 118.411 118.700 -0.038 0.000 2.447 77 N HA 0.629 5.369 4.740 -0.000 0.000 0.271 77 N C 0.554 175.999 175.510 -0.109 0.000 1.226 77 N CA 0.387 53.399 53.050 -0.063 0.000 0.980 77 N CB 0.876 39.339 38.487 -0.040 0.000 1.206 77 N HN 0.053 nan 8.380 nan 0.000 0.558 78 G N -1.548 107.167 108.800 -0.142 0.000 2.225 78 G HA2 0.083 4.043 3.960 -0.000 0.000 0.203 78 G HA3 0.083 4.043 3.960 -0.000 0.000 0.203 78 G C -1.737 173.041 174.900 -0.203 0.000 1.335 78 G CA -0.367 44.627 45.100 -0.177 0.000 1.183 78 G HN 0.753 nan 8.290 nan 0.000 0.488 79 L N 1.634 122.750 121.223 -0.178 0.000 2.319 79 L HA 0.771 5.111 4.340 -0.000 0.000 0.280 79 L C 0.627 177.422 176.870 -0.125 0.000 1.099 79 L CA 0.152 54.917 54.840 -0.124 0.000 0.828 79 L CB 0.510 42.516 42.059 -0.088 0.000 1.150 79 L HN 0.639 nan 8.230 nan 0.000 0.442 80 L N 3.512 124.722 121.223 -0.022 0.000 3.414 80 L HA 0.503 4.843 4.340 -0.000 0.000 0.172 80 L C 1.128 178.135 176.870 0.229 0.000 1.268 80 L CA 0.120 54.974 54.840 0.023 0.000 0.871 80 L CB -0.885 41.206 42.059 0.054 0.000 1.470 80 L HN 0.722 nan 8.230 nan 0.000 0.600 81 G N 0.076 109.060 108.800 0.307 0.000 2.414 81 G HA2 0.240 4.200 3.960 -0.000 0.000 0.236 81 G HA3 0.240 4.200 3.960 -0.000 0.000 0.236 81 G C -1.350 173.792 174.900 0.402 0.000 1.293 81 G CA 0.335 45.661 45.100 0.378 0.000 0.869 81 G HN 0.118 nan 8.290 nan 0.000 0.556 82 F N 1.584 121.629 119.950 0.158 0.000 2.722 82 F HA 0.607 5.134 4.527 -0.000 0.000 0.336 82 F C -0.487 175.328 175.800 0.025 0.000 1.216 82 F CA -0.958 57.089 58.000 0.078 0.000 1.065 82 F CB 1.145 40.181 39.000 0.060 0.000 1.325 82 F HN 0.878 nan 8.300 nan 0.000 0.524 83 A N 4.934 127.582 122.820 -0.287 0.000 2.594 83 A HA 0.799 5.119 4.320 -0.000 0.000 0.295 83 A C -2.054 175.312 177.584 -0.362 0.000 1.071 83 A CA -0.557 51.269 52.037 -0.352 0.000 0.685 83 A CB 1.035 20.023 19.000 -0.020 0.000 1.285 83 A HN 0.536 nan 8.150 nan 0.000 0.405 84 F N 0.211 120.065 119.950 -0.161 0.000 2.399 84 F HA 0.435 4.962 4.527 -0.000 0.000 0.328 84 F C 0.906 176.860 175.800 0.257 0.000 1.084 84 F CA -0.004 57.996 58.000 0.001 0.000 1.053 84 F CB 1.190 40.019 39.000 -0.286 0.000 1.209 84 F HN 0.790 nan 8.300 nan 0.000 0.502 85 H N 4.249 123.695 119.070 0.627 0.000 2.848 85 H HA 0.072 4.628 4.556 -0.000 0.000 0.341 85 H C -1.549 173.970 175.328 0.317 0.000 1.060 85 H CA -1.135 55.211 56.048 0.496 0.000 1.444 85 H CB 1.044 31.132 29.762 0.542 0.000 1.446 85 H HN 0.219 nan 8.280 nan 0.000 0.583 86 P HA -0.165 nan 4.420 nan 0.000 0.218 86 P C 0.167 177.588 177.300 0.201 0.000 1.148 86 P CA 1.349 64.493 63.100 0.073 0.000 0.822 86 P CB 0.291 31.941 31.700 -0.084 0.000 0.784 87 D N -1.456 119.202 120.400 0.430 0.000 2.930 87 D HA 0.093 4.733 4.640 -0.000 0.000 0.304 87 D C 0.812 177.266 176.300 0.256 0.000 1.298 87 D CA -0.917 53.262 54.000 0.298 0.000 0.949 87 D CB -0.907 40.036 40.800 0.239 0.000 1.013 87 D HN -0.197 nan 8.370 nan 0.000 0.510 88 F N 1.494 121.502 119.950 0.095 0.000 2.161 88 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 88 F C 1.873 177.624 175.800 -0.081 0.000 1.089 88 F CA 1.325 59.317 58.000 -0.012 0.000 1.282 88 F CB 0.236 39.173 39.000 -0.104 0.000 1.010 88 F HN 0.055 nan 8.300 nan 0.000 0.485 89 K N 0.373 120.819 120.400 0.077 0.000 2.113 89 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 89 K C 1.431 177.959 176.600 -0.120 0.000 1.047 89 K CA 1.827 58.111 56.287 -0.005 0.000 0.928 89 K CB -0.350 32.168 32.500 0.030 0.000 0.716 89 K HN 0.321 nan 8.250 nan 0.000 0.446 90 N N -0.380 118.236 118.700 -0.139 0.000 2.250 90 N HA 0.034 4.774 4.740 -0.000 0.000 0.190 90 N C -0.623 174.708 175.510 -0.299 0.000 1.116 90 N CA 0.193 53.142 53.050 -0.169 0.000 0.881 90 N CB 0.599 39.036 38.487 -0.083 0.000 1.006 90 N HN 0.131 nan 8.380 nan 0.000 0.491 91 N N 1.466 119.888 118.700 -0.463 0.000 2.707 91 N HA 0.151 4.891 4.740 -0.000 0.000 0.249 91 N C -2.806 172.066 175.510 -1.063 0.000 1.299 91 N CA -0.681 51.911 53.050 -0.763 0.000 0.769 91 N CB 2.353 40.296 38.487 -0.906 0.000 1.236 91 N HN 0.009 nan 8.380 nan 0.000 0.524 92 P HA 0.103 nan 4.420 nan 0.000 0.226 92 P C -1.031 175.670 177.300 -0.998 0.000 1.783 92 P CA 0.159 62.295 63.100 -1.607 0.000 0.980 92 P CB -0.772 30.331 31.700 -0.996 0.000 1.967 93 Y N 0.482 120.652 120.300 -0.216 0.000 2.409 93 Y HA 0.538 5.088 4.550 -0.000 0.000 0.339 93 Y C 0.933 176.924 175.900 0.153 0.000 1.033 93 Y CA -1.324 56.746 58.100 -0.049 0.000 1.094 93 Y CB 1.932 40.268 38.460 -0.207 0.000 1.210 93 Y HN -0.062 nan 8.280 nan 0.000 0.456 94 I N 3.070 123.726 120.570 0.143 0.000 2.433 94 I HA 0.315 4.485 4.170 -0.000 0.000 0.292 94 I C -1.344 174.716 176.117 -0.096 0.000 1.001 94 I CA -0.908 60.439 61.300 0.079 0.000 1.119 94 I CB 1.409 39.501 38.000 0.152 0.000 1.289 94 I HN 0.507 nan 8.210 nan 0.000 0.438 95 Y N 6.549 126.946 120.300 0.162 0.000 2.352 95 Y HA 0.640 5.190 4.550 -0.000 0.000 0.339 95 Y C -0.013 176.009 175.900 0.204 0.000 0.992 95 Y CA -0.928 57.266 58.100 0.156 0.000 1.100 95 Y CB 1.556 40.071 38.460 0.092 0.000 1.192 95 Y HN 0.400 nan 8.280 nan 0.000 0.458 96 I N -0.562 120.222 120.570 0.356 0.000 3.145 96 I HA 0.942 5.112 4.170 -0.000 0.000 0.313 96 I C -0.505 175.763 176.117 0.251 0.000 1.122 96 I CA -1.002 60.505 61.300 0.346 0.000 0.987 96 I CB 2.408 40.641 38.000 0.389 0.000 1.236 96 I HN 0.409 nan 8.210 nan 0.000 0.453 97 S N 0.895 116.738 115.700 0.239 0.000 2.570 97 S HA 1.010 5.480 4.470 -0.000 0.000 0.286 97 S C -0.505 174.196 174.600 0.168 0.000 1.099 97 S CA -0.145 58.156 58.200 0.169 0.000 0.913 97 S CB 1.433 64.685 63.200 0.087 0.000 1.085 97 S HN 1.601 nan 8.310 nan 0.000 0.480 98 G N 0.392 109.276 108.800 0.140 0.000 2.623 98 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 98 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 98 G C -1.295 173.408 174.900 -0.327 0.000 1.437 98 G CA -0.704 44.302 45.100 -0.157 0.000 0.798 98 G HN 0.769 nan 8.290 nan 0.000 0.488 99 T N 1.104 115.373 114.554 -0.475 0.000 2.749 99 T HA 0.593 4.943 4.350 -0.000 0.000 0.295 99 T C -0.920 173.403 174.700 -0.629 0.000 0.936 99 T CA 0.445 62.339 62.100 -0.343 0.000 1.060 99 T CB 0.043 68.793 68.868 -0.197 0.000 0.904 99 T HN 0.268 nan 8.240 nan 0.000 0.500 100 F N 0.903 120.875 119.950 0.037 0.000 2.603 100 F HA 0.497 5.024 4.527 -0.000 0.000 0.317 100 F C 0.425 176.243 175.800 0.030 0.000 1.066 100 F CA -1.519 56.501 58.000 0.033 0.000 0.941 100 F CB 1.711 40.734 39.000 0.037 0.000 1.291 100 F HN 0.289 nan 8.300 nan 0.000 0.472 101 K N 1.336 121.869 120.400 0.221 0.000 2.414 101 K HA 0.039 4.359 4.320 -0.000 0.000 0.272 101 K C -0.541 176.133 176.600 0.123 0.000 0.993 101 K CA -0.094 56.271 56.287 0.131 0.000 0.964 101 K CB 0.369 32.928 32.500 0.098 0.000 0.925 101 K HN 0.596 nan 8.250 nan 0.000 0.487 102 N N 4.826 123.578 118.700 0.087 0.000 2.609 102 N HA 0.230 4.970 4.740 -0.000 0.000 0.234 102 N C -2.264 173.274 175.510 0.046 0.000 1.001 102 N CA -2.393 50.697 53.050 0.068 0.000 0.926 102 N CB 1.412 39.937 38.487 0.063 0.000 1.130 102 N HN 0.358 nan 8.380 nan 0.000 0.510 103 P HA -0.099 nan 4.420 nan 0.000 0.219 103 P C 0.445 177.757 177.300 0.019 0.000 1.146 103 P CA 1.308 64.424 63.100 0.026 0.000 0.808 103 P CB 0.393 32.104 31.700 0.019 0.000 0.779 104 K N -0.831 119.579 120.400 0.017 0.000 2.444 104 K HA 0.102 4.422 4.320 -0.000 0.000 0.193 104 K C 0.809 177.416 176.600 0.011 0.000 1.024 104 K CA -0.050 56.243 56.287 0.010 0.000 1.077 104 K CB -0.066 32.435 32.500 0.002 0.000 0.833 104 K HN 0.023 nan 8.250 nan 0.000 0.517 105 S N 1.325 117.037 115.700 0.020 0.000 2.546 105 S HA -0.035 4.435 4.470 -0.000 0.000 0.290 105 S C 1.122 175.731 174.600 0.015 0.000 1.290 105 S CA -0.055 58.157 58.200 0.021 0.000 1.069 105 S CB 0.612 63.830 63.200 0.030 0.000 0.846 105 S HN 0.408 nan 8.310 nan 0.000 0.495 106 T N 0.685 115.245 114.554 0.011 0.000 3.122 106 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 106 T C -0.098 174.610 174.700 0.012 0.000 1.067 106 T CA -0.321 61.783 62.100 0.007 0.000 0.966 106 T CB -0.071 68.796 68.868 -0.001 0.000 1.002 106 T HN 0.572 nan 8.240 nan 0.000 0.542 107 D N 0.606 121.017 120.400 0.019 0.000 2.863 107 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 107 D C 0.536 176.856 176.300 0.033 0.000 1.211 107 D CA -0.702 53.313 54.000 0.026 0.000 0.888 107 D CB 2.224 43.041 40.800 0.028 0.000 1.483 107 D HN 0.024 nan 8.370 nan 0.000 0.533 108 K N 1.855 122.275 120.400 0.033 0.000 2.155 108 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 108 K C 1.255 177.884 176.600 0.048 0.000 1.052 108 K CA 0.651 56.960 56.287 0.036 0.000 0.948 108 K CB 0.446 32.964 32.500 0.029 0.000 0.728 108 K HN 0.352 nan 8.250 nan 0.000 0.448 109 E N 0.611 120.847 120.200 0.061 0.000 2.274 109 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 109 E C 0.352 177.020 176.600 0.113 0.000 0.996 109 E CA 0.816 57.271 56.400 0.092 0.000 0.840 109 E CB 0.226 29.995 29.700 0.115 0.000 0.772 109 E HN 0.289 nan 8.360 nan 0.000 0.491 110 L N 1.859 123.130 121.223 0.080 0.000 2.529 110 L HA 0.200 4.540 4.340 -0.000 0.000 0.246 110 L C -1.846 175.054 176.870 0.050 0.000 1.394 110 L CA -0.992 53.886 54.840 0.063 0.000 0.906 110 L CB 1.840 43.923 42.059 0.040 0.000 1.170 110 L HN -0.142 nan 8.230 nan 0.000 0.501 111 P HA 0.027 nan 4.420 nan 0.000 0.236 111 P C -0.050 177.281 177.300 0.052 0.000 1.177 111 P CA 0.534 63.662 63.100 0.046 0.000 0.773 111 P CB 0.440 32.166 31.700 0.043 0.000 0.878 112 N N 0.478 119.211 118.700 0.054 0.000 2.518 112 N HA 0.262 5.002 4.740 -0.000 0.000 0.284 112 N C 0.217 175.772 175.510 0.076 0.000 1.230 112 N CA -0.369 52.721 53.050 0.066 0.000 0.941 112 N CB 1.102 39.618 38.487 0.050 0.000 1.219 112 N HN 0.159 nan 8.380 nan 0.000 0.560 113 Q N -1.293 118.571 119.800 0.107 0.000 2.484 113 Q HA 0.625 4.964 4.340 -0.000 0.000 0.285 113 Q C -1.235 174.854 176.000 0.149 0.000 1.097 113 Q CA -0.851 55.025 55.803 0.122 0.000 0.802 113 Q CB 1.238 30.054 28.738 0.130 0.000 1.444 113 Q HN 0.281 nan 8.270 nan 0.000 0.429 114 T N 1.455 116.097 114.554 0.145 0.000 2.824 114 T HA 0.627 4.977 4.350 -0.000 0.000 0.280 114 T C -0.397 174.403 174.700 0.168 0.000 0.995 114 T CA -0.497 61.696 62.100 0.155 0.000 1.009 114 T CB 0.482 69.433 68.868 0.139 0.000 0.955 114 T HN 0.416 nan 8.240 nan 0.000 0.452 115 I N 2.932 123.648 120.570 0.243 0.000 2.498 115 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 115 I C -0.541 175.630 176.117 0.089 0.000 1.032 115 I CA -0.942 60.453 61.300 0.158 0.000 1.073 115 I CB 2.045 40.136 38.000 0.151 0.000 1.251 115 I HN 0.453 nan 8.210 nan 0.000 0.426 116 I N 6.119 126.657 120.570 -0.055 0.000 2.315 116 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 116 I C 0.057 176.163 176.117 -0.018 0.000 1.006 116 I CA -0.229 61.015 61.300 -0.093 0.000 1.265 116 I CB 0.970 38.820 38.000 -0.249 0.000 1.387 116 I HN 0.542 nan 8.210 nan 0.000 0.475 117 R N 6.367 126.893 120.500 0.042 0.000 2.795 117 R HA 0.569 4.909 4.340 -0.000 0.000 0.275 117 R C -1.064 175.212 176.300 -0.040 0.000 0.981 117 R CA -0.859 55.218 56.100 -0.039 0.000 0.917 117 R CB 2.167 32.419 30.300 -0.079 0.000 1.202 117 R HN 0.583 nan 8.270 nan 0.000 0.469 118 R N 2.652 123.036 120.500 -0.193 0.000 2.532 118 R HA 0.341 4.681 4.340 -0.000 0.000 0.295 118 R C -1.492 174.568 176.300 -0.401 0.000 0.968 118 R CA -0.345 55.578 56.100 -0.295 0.000 0.916 118 R CB 0.977 31.065 30.300 -0.354 0.000 1.124 118 R HN 0.563 nan 8.270 nan 0.000 0.463 119 Y N 0.098 120.322 120.300 -0.128 0.000 2.562 119 Y HA 0.329 4.879 4.550 -0.000 0.000 0.343 119 Y C 0.006 175.923 175.900 0.029 0.000 1.025 119 Y CA -0.605 57.456 58.100 -0.065 0.000 1.082 119 Y CB 2.743 41.144 38.460 -0.099 0.000 1.264 119 Y HN 0.450 nan 8.280 nan 0.000 0.478 120 T N 1.954 116.640 114.554 0.219 0.000 2.771 120 T HA 0.176 4.526 4.350 -0.000 0.000 0.281 120 T C -1.379 173.400 174.700 0.131 0.000 0.982 120 T CA -0.493 61.713 62.100 0.177 0.000 0.978 120 T CB 0.155 69.099 68.868 0.127 0.000 0.930 120 T HN 0.394 nan 8.240 nan 0.000 0.447 121 Y N 4.131 124.439 120.300 0.014 0.000 2.336 121 Y HA 0.366 4.916 4.550 -0.000 0.000 0.335 121 Y C 0.240 176.150 175.900 0.018 0.000 1.046 121 Y CA -0.965 57.192 58.100 0.095 0.000 1.198 121 Y CB 0.553 39.213 38.460 0.333 0.000 1.182 121 Y HN 0.501 nan 8.280 nan 0.000 0.502 122 N N 6.542 124.849 118.700 -0.656 0.000 2.501 122 N HA 0.086 4.826 4.740 -0.000 0.000 0.245 122 N C 0.596 175.617 175.510 -0.816 0.000 0.974 122 N CA -0.161 52.567 53.050 -0.537 0.000 0.941 122 N CB 1.016 39.338 38.487 -0.275 0.000 1.122 122 N HN 0.931 nan 8.380 nan 0.000 0.507 123 K N 2.011 122.065 120.400 -0.576 0.000 2.211 123 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 123 K C 1.349 177.878 176.600 -0.118 0.000 1.050 123 K CA 0.808 56.947 56.287 -0.246 0.000 0.945 123 K CB 0.201 32.745 32.500 0.074 0.000 0.732 123 K HN 0.429 nan 8.250 nan 0.000 0.451 124 S N 0.102 115.724 115.700 -0.131 0.000 2.355 124 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 124 S C 1.722 176.284 174.600 -0.063 0.000 1.031 124 S CA 1.992 60.150 58.200 -0.071 0.000 0.993 124 S CB -0.225 62.935 63.200 -0.066 0.000 0.859 124 S HN 0.626 nan 8.310 nan 0.000 0.453 125 T N -2.032 112.464 114.554 -0.096 0.000 3.069 125 T HA 0.205 4.555 4.350 -0.000 0.000 0.252 125 T C 0.277 174.948 174.700 -0.047 0.000 1.053 125 T CA 0.684 62.749 62.100 -0.059 0.000 0.964 125 T CB -0.271 68.566 68.868 -0.051 0.000 1.005 125 T HN 0.330 nan 8.240 nan 0.000 0.532 126 D N 0.788 121.134 120.400 -0.090 0.000 2.737 126 D HA -0.149 4.491 4.640 -0.000 0.000 0.238 126 D C -0.220 176.134 176.300 0.090 0.000 1.157 126 D CA 1.341 55.355 54.000 0.023 0.000 0.694 126 D CB -1.373 39.492 40.800 0.109 0.000 1.021 126 D HN 0.603 nan 8.370 nan 0.000 0.420 127 T N -0.703 113.841 114.554 -0.017 0.000 2.731 127 T HA 0.637 4.987 4.350 -0.000 0.000 0.300 127 T C -1.473 173.236 174.700 0.015 0.000 1.283 127 T CA -0.791 61.364 62.100 0.092 0.000 1.005 127 T CB 0.629 69.550 68.868 0.088 0.000 1.420 127 T HN 0.021 nan 8.240 nan 0.000 0.503 128 L N 2.691 123.823 121.223 -0.151 0.000 2.325 128 L HA 0.726 5.066 4.340 -0.000 0.000 0.278 128 L C 0.230 176.874 176.870 -0.377 0.000 1.023 128 L CA -0.105 54.501 54.840 -0.390 0.000 0.811 128 L CB 1.483 42.919 42.059 -1.039 0.000 1.249 128 L HN 0.833 nan 8.230 nan 0.000 0.431 129 E N 0.673 120.826 120.200 -0.079 0.000 2.435 129 E HA 0.445 4.795 4.350 -0.000 0.000 0.272 129 E C -1.285 175.376 176.600 0.102 0.000 1.031 129 E CA -1.136 55.288 56.400 0.039 0.000 0.872 129 E CB 0.956 30.662 29.700 0.011 0.000 1.588 129 E HN 0.296 nan 8.360 nan 0.000 0.460 130 K N 0.172 120.609 120.400 0.062 0.000 3.419 130 K HA -0.100 4.220 4.320 -0.000 0.000 0.272 130 K C -2.322 174.234 176.600 -0.072 0.000 0.973 130 K CA 0.549 56.841 56.287 0.008 0.000 0.749 130 K CB -1.639 30.866 32.500 0.009 0.000 1.403 130 K HN 0.467 nan 8.250 nan 0.000 0.456 131 P HA 0.059 nan 4.420 nan 0.000 0.266 131 P C -0.298 176.827 177.300 -0.291 0.000 1.195 131 P CA 0.023 62.857 63.100 -0.444 0.000 0.768 131 P CB 1.014 32.481 31.700 -0.388 0.000 0.838 132 V N 3.076 122.794 119.914 -0.327 0.000 2.569 132 V HA 0.166 4.286 4.120 -0.000 0.000 0.301 132 V C -0.295 175.684 176.094 -0.192 0.000 1.044 132 V CA -0.686 61.490 62.300 -0.206 0.000 0.874 132 V CB 1.781 33.504 31.823 -0.167 0.000 1.002 132 V HN 0.408 nan 8.190 nan 0.000 0.424 133 D N 3.734 124.044 120.400 -0.150 0.000 2.390 133 D HA 0.323 4.963 4.640 -0.000 0.000 0.249 133 D C 0.867 177.122 176.300 -0.076 0.000 1.144 133 D CA 0.073 54.002 54.000 -0.119 0.000 0.880 133 D CB 1.860 42.596 40.800 -0.107 0.000 1.182 133 D HN 0.363 nan 8.370 nan 0.000 0.451 134 L N 1.392 122.579 121.223 -0.060 0.000 2.286 134 L HA 0.198 4.538 4.340 -0.000 0.000 0.203 134 L C 0.330 177.170 176.870 -0.049 0.000 1.068 134 L CA 0.252 55.068 54.840 -0.039 0.000 0.811 134 L CB 0.114 42.163 42.059 -0.017 0.000 0.989 134 L HN 0.207 nan 8.230 nan 0.000 0.467 135 L N 0.210 121.384 121.223 -0.080 0.000 2.528 135 L HA 0.728 5.068 4.340 -0.000 0.000 0.267 135 L C -0.738 176.097 176.870 -0.058 0.000 0.961 135 L CA -0.273 54.501 54.840 -0.110 0.000 0.866 135 L CB 1.366 43.261 42.059 -0.274 0.000 1.248 135 L HN -0.024 nan 8.230 nan 0.000 0.404 136 A N 2.825 125.662 122.820 0.028 0.000 2.344 136 A HA 0.830 5.150 4.320 -0.000 0.000 0.307 136 A C 0.902 178.582 177.584 0.160 0.000 1.151 136 A CA -0.125 51.951 52.037 0.065 0.000 0.842 136 A CB 1.066 20.086 19.000 0.034 0.000 1.350 136 A HN 1.982 nan 8.150 nan 0.000 0.459 137 G N -1.216 107.667 108.800 0.138 0.000 2.160 137 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.251 137 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.251 137 G C 0.020 175.053 174.900 0.220 0.000 1.008 137 G CA 0.509 45.700 45.100 0.153 0.000 0.724 137 G HN 0.729 nan 8.290 nan 0.000 0.514 138 L N 0.319 121.653 121.223 0.185 0.000 2.453 138 L HA 0.391 4.731 4.340 -0.000 0.000 0.261 138 L C -1.497 175.464 176.870 0.153 0.000 1.179 138 L CA -2.169 52.777 54.840 0.178 0.000 0.813 138 L CB 0.519 42.658 42.059 0.132 0.000 1.110 138 L HN -0.107 nan 8.230 nan 0.000 0.466 139 P HA 0.006 nan 4.420 nan 0.000 0.267 139 P C -0.907 176.448 177.300 0.092 0.000 1.200 139 P CA 0.147 63.314 63.100 0.113 0.000 0.772 139 P CB 0.796 32.566 31.700 0.116 0.000 0.855 140 S N 0.813 116.544 115.700 0.053 0.000 2.536 140 S HA 0.724 5.194 4.470 -0.000 0.000 0.271 140 S C -1.027 173.566 174.600 -0.012 0.000 1.134 140 S CA -0.229 57.991 58.200 0.034 0.000 0.897 140 S CB 0.619 63.847 63.200 0.047 0.000 1.094 140 S HN 0.568 nan 8.310 nan 0.000 0.473 141 S N 3.298 118.983 115.700 -0.025 0.000 2.727 141 S HA 0.514 4.984 4.470 -0.000 0.000 0.278 141 S C -0.273 174.350 174.600 0.039 0.000 1.186 141 S CA -0.851 57.321 58.200 -0.046 0.000 0.836 141 S CB 0.847 63.858 63.200 -0.315 0.000 1.186 141 S HN 0.642 nan 8.310 nan 0.000 0.499 142 K N 0.017 120.513 120.400 0.159 0.000 2.459 142 K HA 0.261 4.581 4.320 -0.000 0.000 0.193 142 K C -0.754 175.908 176.600 0.104 0.000 1.030 142 K CA 0.564 56.930 56.287 0.131 0.000 1.026 142 K CB -0.123 32.462 32.500 0.142 0.000 0.809 142 K HN 0.458 nan 8.250 nan 0.000 0.504 143 D N -0.392 120.072 120.400 0.107 0.000 2.527 143 D HA 0.195 4.835 4.640 -0.000 0.000 0.233 143 D C -0.853 175.454 176.300 0.013 0.000 1.063 143 D CA -0.608 53.395 54.000 0.004 0.000 0.880 143 D CB 0.895 41.640 40.800 -0.092 0.000 1.457 143 D HN 0.090 nan 8.370 nan 0.000 0.475 144 H N 0.660 119.743 119.070 0.021 0.000 2.496 144 H HA -0.155 4.401 4.556 -0.000 0.000 0.323 144 H C 0.539 175.855 175.328 -0.021 0.000 1.054 144 H CA -0.174 55.866 56.048 -0.014 0.000 1.095 144 H CB -0.347 29.400 29.762 -0.025 0.000 1.595 144 H HN 0.242 nan 8.280 nan 0.000 0.388 145 Q N 0.017 119.875 119.800 0.096 0.000 2.250 145 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 145 Q C 1.658 177.660 176.000 0.004 0.000 0.941 145 Q CA 1.013 56.845 55.803 0.048 0.000 0.872 145 Q CB 0.549 29.308 28.738 0.034 0.000 0.965 145 Q HN 0.655 nan 8.270 nan 0.000 0.480 146 S N -0.598 115.098 115.700 -0.007 0.000 4.157 146 S HA -0.284 4.186 4.470 -0.000 0.000 0.552 146 S C 1.169 175.726 174.600 -0.071 0.000 1.867 146 S CA 2.236 60.392 58.200 -0.074 0.000 4.248 146 S CB -1.604 61.496 63.200 -0.167 0.000 0.222 146 S HN 0.845 nan 8.310 nan 0.000 0.457 147 G N 1.070 109.720 108.800 -0.251 0.000 2.137 147 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.237 147 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.237 147 G C -0.270 174.568 174.900 -0.103 0.000 1.002 147 G CA 0.859 45.821 45.100 -0.229 0.000 0.702 147 G HN 0.728 nan 8.290 nan 0.000 0.515 148 R N -0.130 120.252 120.500 -0.197 0.000 2.389 148 R HA 0.692 5.032 4.340 -0.000 0.000 0.295 148 R C -0.004 176.301 176.300 0.007 0.000 1.075 148 R CA -0.384 55.692 56.100 -0.041 0.000 1.005 148 R CB 0.478 30.735 30.300 -0.070 0.000 0.987 148 R HN 0.402 nan 8.270 nan 0.000 0.452 149 L N 6.012 127.343 121.223 0.180 0.000 2.372 149 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 149 L C -1.199 175.765 176.870 0.156 0.000 0.988 149 L CA -0.859 54.143 54.840 0.270 0.000 0.833 149 L CB 1.530 43.809 42.059 0.367 0.000 1.236 149 L HN 0.594 nan 8.230 nan 0.000 0.410 150 V N 2.264 122.270 119.914 0.153 0.000 3.040 150 V HA 0.619 4.739 4.120 -0.000 0.000 0.312 150 V C -0.605 175.571 176.094 0.136 0.000 1.115 150 V CA -0.744 61.635 62.300 0.131 0.000 0.998 150 V CB 2.244 34.162 31.823 0.158 0.000 1.042 150 V HN 0.623 nan 8.190 nan 0.000 0.433 151 I N 2.608 123.200 120.570 0.037 0.000 2.362 151 I HA 0.650 4.820 4.170 -0.000 0.000 0.289 151 I C 1.031 177.053 176.117 -0.157 0.000 0.994 151 I CA -0.257 61.007 61.300 -0.061 0.000 1.158 151 I CB 1.498 39.374 38.000 -0.208 0.000 1.315 151 I HN 0.982 nan 8.210 nan 0.000 0.451 152 G N 6.270 114.957 108.800 -0.188 0.000 2.562 152 G HA2 0.282 4.242 3.960 -0.000 0.000 0.275 152 G HA3 0.282 4.242 3.960 -0.000 0.000 0.275 152 G C -1.555 172.994 174.900 -0.584 0.000 1.196 152 G CA -0.982 43.609 45.100 -0.848 0.000 0.908 152 G HN 0.433 nan 8.290 nan 0.000 0.524 153 P HA -0.080 nan 4.420 nan 0.000 0.222 153 P C 0.714 177.880 177.300 -0.223 0.000 1.147 153 P CA 1.248 64.123 63.100 -0.375 0.000 0.790 153 P CB 0.134 31.627 31.700 -0.344 0.000 0.780 154 D N -1.105 119.180 120.400 -0.192 0.000 2.328 154 D HA -0.078 4.562 4.640 -0.000 0.000 0.226 154 D C 0.586 176.836 176.300 -0.084 0.000 1.066 154 D CA 0.042 53.988 54.000 -0.089 0.000 0.861 154 D CB -0.671 40.115 40.800 -0.023 0.000 0.912 154 D HN 0.038 nan 8.370 nan 0.000 0.521 155 Q N -0.824 118.901 119.800 -0.126 0.000 2.503 155 Q HA -0.143 4.197 4.340 -0.000 0.000 0.267 155 Q C -0.557 175.367 176.000 -0.127 0.000 1.030 155 Q CA 0.882 56.606 55.803 -0.132 0.000 1.041 155 Q CB -1.399 27.289 28.738 -0.082 0.000 1.406 155 Q HN 0.448 nan 8.270 nan 0.000 0.524 156 K N 0.403 120.741 120.400 -0.104 0.000 2.166 156 K HA 0.580 4.900 4.320 -0.000 0.000 0.245 156 K C 0.595 177.101 176.600 -0.158 0.000 0.967 156 K CA -0.879 55.307 56.287 -0.168 0.000 0.863 156 K CB 1.168 33.499 32.500 -0.282 0.000 1.107 156 K HN 0.063 nan 8.250 nan 0.000 0.436 157 I N 2.279 122.710 120.570 -0.232 0.000 2.371 157 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 157 I C -0.561 175.440 176.117 -0.193 0.000 1.028 157 I CA -0.460 60.744 61.300 -0.159 0.000 1.345 157 I CB 0.265 38.153 38.000 -0.187 0.000 1.407 157 I HN 0.291 nan 8.210 nan 0.000 0.501 158 Y N 6.269 126.562 120.300 -0.013 0.000 2.335 158 Y HA 0.427 4.977 4.550 -0.000 0.000 0.338 158 Y C -0.613 175.333 175.900 0.076 0.000 0.977 158 Y CA -0.559 57.540 58.100 -0.001 0.000 1.114 158 Y CB 1.265 39.724 38.460 -0.003 0.000 1.182 158 Y HN 0.367 nan 8.280 nan 0.000 0.463 159 Y N 2.548 122.858 120.300 0.017 0.000 2.373 159 Y HA 0.446 4.996 4.550 -0.000 0.000 0.336 159 Y C -0.406 175.472 175.900 -0.037 0.000 0.979 159 Y CA -1.285 56.810 58.100 -0.008 0.000 1.080 159 Y CB 1.510 39.950 38.460 -0.033 0.000 1.190 159 Y HN 0.647 nan 8.280 nan 0.000 0.446 160 T N 4.974 119.136 114.554 -0.654 0.000 2.806 160 T HA 0.553 4.903 4.350 -0.000 0.000 0.290 160 T C -0.612 173.673 174.700 -0.692 0.000 0.966 160 T CA -0.524 61.252 62.100 -0.539 0.000 1.060 160 T CB 1.003 69.622 68.868 -0.415 0.000 0.927 160 T HN 0.684 nan 8.240 nan 0.000 0.485 161 I N 2.927 123.311 120.570 -0.310 0.000 2.439 161 I HA 0.601 4.771 4.170 -0.000 0.000 0.285 161 I C 0.588 176.678 176.117 -0.045 0.000 1.021 161 I CA -0.616 60.617 61.300 -0.112 0.000 1.091 161 I CB 0.939 39.010 38.000 0.118 0.000 1.242 161 I HN 0.926 nan 8.210 nan 0.000 0.439 162 G N 4.204 112.984 108.800 -0.033 0.000 2.651 162 G HA2 0.025 3.985 3.960 -0.000 0.000 0.260 162 G HA3 0.025 3.985 3.960 -0.000 0.000 0.260 162 G C 0.533 175.474 174.900 0.069 0.000 1.216 162 G CA 0.087 45.188 45.100 0.001 0.000 0.913 162 G HN 0.798 nan 8.290 nan 0.000 0.535 163 D N -1.222 119.243 120.400 0.107 0.000 2.352 163 D HA -0.071 4.569 4.640 -0.000 0.000 0.232 163 D C 0.956 177.332 176.300 0.126 0.000 1.055 163 D CA 0.185 54.281 54.000 0.160 0.000 0.891 163 D CB 0.094 41.063 40.800 0.282 0.000 0.897 163 D HN 0.305 nan 8.370 nan 0.000 0.529 164 Q N -1.690 118.163 119.800 0.090 0.000 2.374 164 Q HA -0.194 4.146 4.340 -0.000 0.000 0.218 164 Q C 1.328 177.233 176.000 -0.157 0.000 0.691 164 Q CA 1.237 57.007 55.803 -0.054 0.000 1.340 164 Q CB -2.439 26.224 28.738 -0.125 0.000 1.498 164 Q HN 0.766 nan 8.270 nan 0.000 0.739 165 G N 0.072 108.853 108.800 -0.030 0.000 2.176 165 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.253 165 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.253 165 G C 0.155 175.119 174.900 0.106 0.000 0.979 165 G CA 0.285 45.300 45.100 -0.141 0.000 0.641 165 G HN 0.313 nan 8.290 nan 0.000 0.530 166 R N -0.032 120.532 120.500 0.108 0.000 2.640 166 R HA 0.310 4.650 4.340 -0.000 0.000 0.270 166 R C 1.101 177.525 176.300 0.206 0.000 1.024 166 R CA 0.597 56.785 56.100 0.146 0.000 1.085 166 R CB 0.072 30.430 30.300 0.096 0.000 0.963 166 R HN 0.359 nan 8.270 nan 0.000 0.426 167 N N 0.394 119.191 118.700 0.163 0.000 2.882 167 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 167 N C -1.538 174.030 175.510 0.096 0.000 1.079 167 N CA 1.684 54.827 53.050 0.154 0.000 0.800 167 N CB -0.645 37.995 38.487 0.255 0.000 1.124 167 N HN 0.769 nan 8.380 nan 0.000 0.557 168 Q N -1.078 118.749 119.800 0.046 0.000 2.472 168 Q HA 0.665 5.005 4.340 -0.000 0.000 0.281 168 Q C 0.501 176.458 176.000 -0.070 0.000 0.997 168 Q CA -0.489 55.300 55.803 -0.024 0.000 0.828 168 Q CB 1.404 30.192 28.738 0.083 0.000 1.443 168 Q HN -0.003 nan 8.270 nan 0.000 0.390 169 L N -0.441 120.706 121.223 -0.126 0.000 6.032 169 L HA -0.458 3.882 4.340 -0.000 0.000 0.053 169 L C 1.607 178.370 176.870 -0.178 0.000 2.286 169 L CA 1.479 56.236 54.840 -0.138 0.000 1.682 169 L CB -1.693 40.296 42.059 -0.117 0.000 2.737 169 L HN 1.015 nan 8.230 nan 0.000 0.986 170 A N -1.337 121.321 122.820 -0.270 0.000 2.178 170 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 170 A C 1.227 178.547 177.584 -0.440 0.000 1.157 170 A CA 1.976 53.771 52.037 -0.405 0.000 0.689 170 A CB -0.624 18.000 19.000 -0.626 0.000 0.787 170 A HN 0.549 nan 8.150 nan 0.000 0.465 171 Y N -1.639 118.637 120.300 -0.040 0.000 2.720 171 Y HA 0.262 4.812 4.550 -0.000 0.000 0.268 171 Y C 1.388 177.267 175.900 -0.035 0.000 1.142 171 Y CA -0.687 57.408 58.100 -0.008 0.000 1.193 171 Y CB 0.245 38.699 38.460 -0.010 0.000 1.176 171 Y HN 0.228 nan 8.280 nan 0.000 0.542 172 L N -0.081 121.114 121.223 -0.047 0.000 2.021 172 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 172 L C 1.250 177.934 176.870 -0.310 0.000 1.074 172 L CA 2.224 56.879 54.840 -0.308 0.000 0.760 172 L CB -0.518 41.139 42.059 -0.670 0.000 0.889 172 L HN 0.272 nan 8.230 nan 0.000 0.433 173 F N -1.039 118.973 119.950 0.103 0.000 2.765 173 F HA 0.189 4.716 4.527 -0.000 0.000 0.302 173 F C 0.741 176.613 175.800 0.120 0.000 1.111 173 F CA -0.450 57.625 58.000 0.124 0.000 1.359 173 F CB -0.178 38.878 39.000 0.092 0.000 1.097 173 F HN -0.113 nan 8.300 nan 0.000 0.577 174 L N 3.184 124.548 121.223 0.235 0.000 2.349 174 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 174 L C -2.094 174.861 176.870 0.142 0.000 1.115 174 L CA -2.104 52.843 54.840 0.178 0.000 0.820 174 L CB 0.436 42.585 42.059 0.151 0.000 1.135 174 L HN -0.229 nan 8.230 nan 0.000 0.445 175 P HA 0.003 nan 4.420 nan 0.000 0.276 175 P C -0.734 176.585 177.300 0.031 0.000 1.253 175 P CA -0.255 62.904 63.100 0.097 0.000 0.766 175 P CB 0.522 32.284 31.700 0.103 0.000 0.845 176 N N 3.586 122.313 118.700 0.045 0.000 2.454 176 N HA -0.039 4.701 4.740 -0.000 0.000 0.260 176 N C 0.709 176.106 175.510 -0.189 0.000 1.218 176 N CA 0.265 53.309 53.050 -0.009 0.000 0.904 176 N CB 0.606 39.096 38.487 0.005 0.000 1.065 176 N HN 0.325 nan 8.380 nan 0.000 0.462 177 Q N 2.265 121.951 119.800 -0.190 0.000 2.219 177 Q HA 0.144 4.484 4.340 -0.000 0.000 0.209 177 Q C 1.255 177.200 176.000 -0.092 0.000 0.854 177 Q CA -0.116 55.468 55.803 -0.366 0.000 0.960 177 Q CB 0.356 28.985 28.738 -0.182 0.000 1.116 177 Q HN 0.693 nan 8.270 nan 0.000 0.500 178 A N 0.851 123.672 122.820 0.001 0.000 1.978 178 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 178 A C 1.925 179.552 177.584 0.071 0.000 1.170 178 A CA 1.217 53.301 52.037 0.078 0.000 0.636 178 A CB -0.010 19.093 19.000 0.173 0.000 0.810 178 A HN 0.160 nan 8.150 nan 0.000 0.448 179 Q N -0.068 119.799 119.800 0.112 0.000 2.425 179 Q HA 0.048 4.388 4.340 -0.000 0.000 0.204 179 Q C -0.177 175.968 176.000 0.243 0.000 0.933 179 Q CA 0.325 56.234 55.803 0.176 0.000 0.939 179 Q CB -0.080 28.777 28.738 0.198 0.000 1.044 179 Q HN 0.819 nan 8.270 nan 0.000 0.513 180 H N 0.410 119.494 119.070 0.025 0.000 2.481 180 H HA 0.322 4.878 4.556 -0.000 0.000 0.339 180 H C 0.276 175.602 175.328 -0.005 0.000 1.131 180 H CA -0.082 55.985 56.048 0.030 0.000 1.301 180 H CB 1.231 31.025 29.762 0.054 0.000 1.476 180 H HN -0.011 nan 8.280 nan 0.000 0.529 181 T N -0.136 114.486 114.554 0.113 0.000 2.906 181 T HA 0.333 4.683 4.350 -0.000 0.000 0.295 181 T C -2.919 171.850 174.700 0.115 0.000 1.075 181 T CA -2.181 59.969 62.100 0.084 0.000 1.005 181 T CB 2.165 71.057 68.868 0.039 0.000 1.136 181 T HN 0.333 nan 8.240 nan 0.000 0.498 182 P HA 0.245 nan 4.420 nan 0.000 0.275 182 P C 0.313 177.692 177.300 0.133 0.000 1.228 182 P CA -0.144 63.037 63.100 0.135 0.000 0.786 182 P CB 0.525 32.345 31.700 0.200 0.000 0.927 183 T N -1.144 113.476 114.554 0.111 0.000 2.849 183 T HA 0.069 4.419 4.350 -0.000 0.000 0.284 183 T C 1.276 176.031 174.700 0.092 0.000 1.004 183 T CA -0.204 61.953 62.100 0.096 0.000 1.021 183 T CB 0.723 69.641 68.868 0.083 0.000 1.013 183 T HN 0.268 nan 8.240 nan 0.000 0.527 184 Q N 0.227 120.073 119.800 0.077 0.000 2.226 184 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 184 Q C 2.168 178.202 176.000 0.056 0.000 0.975 184 Q CA 1.687 57.532 55.803 0.069 0.000 0.866 184 Q CB -0.498 28.273 28.738 0.055 0.000 0.915 184 Q HN 0.775 nan 8.270 nan 0.000 0.440 185 Q N 0.227 120.057 119.800 0.050 0.000 2.046 185 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 185 Q C 1.881 177.899 176.000 0.030 0.000 0.975 185 Q CA 1.857 57.682 55.803 0.036 0.000 0.836 185 Q CB -0.105 28.654 28.738 0.036 0.000 0.896 185 Q HN 0.534 nan 8.270 nan 0.000 0.428 186 E N -0.103 120.125 120.200 0.046 0.000 2.077 186 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 186 E C 1.805 178.397 176.600 -0.013 0.000 0.989 186 E CA 0.815 57.233 56.400 0.031 0.000 0.800 186 E CB -0.157 29.592 29.700 0.081 0.000 0.746 186 E HN 0.133 nan 8.360 nan 0.000 0.452 187 L N 1.644 122.894 121.223 0.045 0.000 2.046 187 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 187 L C 1.531 178.425 176.870 0.040 0.000 1.077 187 L CA 1.829 56.719 54.840 0.085 0.000 0.747 187 L CB -0.467 41.680 42.059 0.147 0.000 0.896 187 L HN 0.092 nan 8.230 nan 0.000 0.432 188 N N -1.193 117.524 118.700 0.029 0.000 2.205 188 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 188 N C 1.477 176.975 175.510 -0.018 0.000 1.015 188 N CA 0.903 53.963 53.050 0.016 0.000 0.862 188 N CB -0.333 38.164 38.487 0.017 0.000 0.986 188 N HN 0.494 nan 8.380 nan 0.000 0.429 189 G N 0.274 109.045 108.800 -0.050 0.000 3.088 189 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.212 189 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.212 189 G C 0.015 174.807 174.900 -0.180 0.000 1.173 189 G CA -0.209 44.841 45.100 -0.083 0.000 0.779 189 G HN 0.130 nan 8.290 nan 0.000 0.540 190 K N 0.258 120.496 120.400 -0.269 0.000 3.071 190 K HA -0.189 4.131 4.320 -0.000 0.000 0.265 190 K C -0.598 175.419 176.600 -0.972 0.000 1.060 190 K CA 0.794 56.683 56.287 -0.663 0.000 0.767 190 K CB -0.926 31.352 32.500 -0.369 0.000 1.241 190 K HN 0.437 nan 8.250 nan 0.000 0.486 191 D N 0.628 120.666 120.400 -0.604 0.000 2.411 191 D HA 0.100 4.740 4.640 -0.000 0.000 0.225 191 D C -0.126 175.947 176.300 -0.379 0.000 1.156 191 D CA -0.179 53.604 54.000 -0.360 0.000 0.874 191 D CB 0.101 40.854 40.800 -0.078 0.000 1.034 191 D HN 0.246 nan 8.370 nan 0.000 0.502 192 Y N 2.196 122.373 120.300 -0.205 0.000 2.746 192 Y HA 0.081 4.631 4.550 -0.000 0.000 0.312 192 Y C 1.654 177.414 175.900 -0.234 0.000 1.117 192 Y CA -0.551 57.242 58.100 -0.512 0.000 1.324 192 Y CB -0.147 37.923 38.460 -0.649 0.000 1.173 192 Y HN 0.569 nan 8.280 nan 0.000 0.529 193 H N -1.891 117.182 119.070 0.006 0.000 2.456 193 H HA -0.140 4.416 4.556 -0.000 0.000 0.296 193 H C 1.935 177.329 175.328 0.111 0.000 1.079 193 H CA 1.648 57.730 56.048 0.055 0.000 1.322 193 H CB -0.539 29.243 29.762 0.033 0.000 1.388 193 H HN 0.208 nan 8.280 nan 0.000 0.538 194 T N -2.573 111.708 114.554 -0.456 0.000 3.160 194 T HA -0.060 4.290 4.350 -0.000 0.000 0.257 194 T C 0.581 175.407 174.700 0.210 0.000 1.147 194 T CA -0.100 61.917 62.100 -0.139 0.000 1.064 194 T CB -0.743 68.059 68.868 -0.110 0.000 0.949 194 T HN 0.577 nan 8.240 nan 0.000 0.526 195 Y N 2.205 122.520 120.300 0.025 0.000 2.724 195 Y HA 0.421 4.971 4.550 -0.000 0.000 0.354 195 Y C 0.437 176.372 175.900 0.059 0.000 1.270 195 Y CA -0.964 57.169 58.100 0.054 0.000 1.902 195 Y CB -0.600 37.895 38.460 0.058 0.000 1.981 195 Y HN 0.170 nan 8.280 nan 0.000 0.428 196 M N 0.305 120.012 119.600 0.179 0.000 2.327 196 M HA 0.431 4.911 4.480 -0.000 0.000 0.298 196 M C 0.417 176.783 176.300 0.109 0.000 1.065 196 M CA -0.663 54.710 55.300 0.123 0.000 0.916 196 M CB 2.279 34.934 32.600 0.092 0.000 1.630 196 M HN 0.508 nan 8.290 nan 0.000 0.442 197 G N 2.095 110.959 108.800 0.107 0.000 2.298 197 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.287 197 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.287 197 G C -0.567 174.442 174.900 0.183 0.000 1.075 197 G CA -0.090 45.096 45.100 0.144 0.000 0.960 197 G HN 0.514 nan 8.290 nan 0.000 0.502 198 K N -1.087 119.385 120.400 0.119 0.000 2.480 198 K HA 0.718 5.038 4.320 -0.000 0.000 0.258 198 K C -0.409 176.185 176.600 -0.010 0.000 0.990 198 K CA -0.946 55.416 56.287 0.125 0.000 0.857 198 K CB 2.428 34.927 32.500 -0.003 0.000 1.384 198 K HN 0.186 nan 8.250 nan 0.000 0.446 199 V N 2.853 122.778 119.914 0.020 0.000 2.347 199 V HA 0.377 4.497 4.120 -0.000 0.000 0.280 199 V C 0.045 176.185 176.094 0.076 0.000 1.021 199 V CA -0.808 61.480 62.300 -0.020 0.000 0.847 199 V CB 0.949 32.783 31.823 0.017 0.000 0.990 199 V HN 0.460 nan 8.190 nan 0.000 0.444 200 L N 5.109 126.349 121.223 0.028 0.000 2.360 200 L HA 0.679 5.019 4.340 -0.000 0.000 0.271 200 L C 0.202 177.026 176.870 -0.077 0.000 1.057 200 L CA -0.595 54.236 54.840 -0.015 0.000 0.803 200 L CB 1.239 43.268 42.059 -0.051 0.000 1.207 200 L HN 0.566 nan 8.230 nan 0.000 0.445 201 R N 3.280 123.692 120.500 -0.145 0.000 2.451 201 R HA 0.681 5.021 4.340 -0.000 0.000 0.307 201 R C -1.677 174.489 176.300 -0.224 0.000 0.965 201 R CA -0.500 55.329 56.100 -0.452 0.000 0.865 201 R CB 1.037 30.926 30.300 -0.686 0.000 1.174 201 R HN 0.626 nan 8.270 nan 0.000 0.455 202 L N 1.283 122.372 121.223 -0.223 0.000 2.333 202 L HA 0.621 4.961 4.340 -0.000 0.000 0.263 202 L C -0.274 176.527 176.870 -0.115 0.000 1.014 202 L CA -1.525 53.279 54.840 -0.061 0.000 0.820 202 L CB 1.535 43.602 42.059 0.014 0.000 1.352 202 L HN 0.411 nan 8.230 nan 0.000 0.421 203 N N 0.554 119.224 118.700 -0.050 0.000 2.371 203 N HA 0.219 4.959 4.740 -0.000 0.000 0.243 203 N C 0.948 176.421 175.510 -0.062 0.000 1.287 203 N CA -0.234 52.781 53.050 -0.058 0.000 0.911 203 N CB 1.115 39.587 38.487 -0.026 0.000 1.142 203 N HN 0.691 nan 8.380 nan 0.000 0.451 204 L N 0.253 121.440 121.223 -0.060 0.000 2.362 204 L HA -0.152 4.188 4.340 -0.000 0.000 0.219 204 L C 1.035 177.908 176.870 0.005 0.000 1.134 204 L CA 0.970 55.780 54.840 -0.050 0.000 0.807 204 L CB -0.333 41.721 42.059 -0.009 0.000 0.927 204 L HN 0.566 nan 8.230 nan 0.000 0.447 205 D N -1.402 118.997 120.400 -0.003 0.000 2.340 205 D HA 0.085 4.725 4.640 -0.000 0.000 0.217 205 D C 1.413 177.719 176.300 0.010 0.000 1.081 205 D CA 0.663 54.663 54.000 -0.000 0.000 0.842 205 D CB 0.447 41.244 40.800 -0.006 0.000 0.934 205 D HN 0.175 nan 8.370 nan 0.000 0.511 206 G N 0.298 109.105 108.800 0.013 0.000 2.217 206 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 206 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 206 G C 0.507 175.492 174.900 0.142 0.000 0.990 206 G CA 0.359 45.476 45.100 0.029 0.000 0.627 206 G HN 0.804 nan 8.290 nan 0.000 0.522 207 S N -0.034 115.731 115.700 0.109 0.000 2.608 207 S HA 0.651 5.121 4.470 -0.000 0.000 0.261 207 S C 0.538 175.174 174.600 0.060 0.000 1.314 207 S CA -0.483 57.787 58.200 0.116 0.000 0.992 207 S CB 1.224 64.451 63.200 0.045 0.000 0.935 207 S HN 0.616 nan 8.310 nan 0.000 0.564 208 I N 2.260 122.773 120.570 -0.095 0.000 2.379 208 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 208 I C -2.225 173.832 176.117 -0.099 0.000 1.063 208 I CA -2.154 59.000 61.300 -0.243 0.000 1.351 208 I CB 0.396 38.204 38.000 -0.320 0.000 1.410 208 I HN 0.436 nan 8.210 nan 0.000 0.505 209 P HA 0.043 nan 4.420 nan 0.000 0.267 209 P C 0.171 177.451 177.300 -0.033 0.000 1.209 209 P CA -0.161 62.910 63.100 -0.048 0.000 0.763 209 P CB 0.464 32.130 31.700 -0.056 0.000 0.816 210 K N 2.113 122.500 120.400 -0.022 0.000 2.280 210 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 210 K C 0.778 177.374 176.600 -0.006 0.000 1.047 210 K CA 1.328 57.606 56.287 -0.014 0.000 0.942 210 K CB -0.149 32.345 32.500 -0.010 0.000 0.739 210 K HN 0.615 nan 8.250 nan 0.000 0.457 211 D N -0.318 120.083 120.400 0.002 0.000 2.342 211 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 211 D C 0.050 176.373 176.300 0.040 0.000 1.101 211 D CA -0.256 53.754 54.000 0.017 0.000 0.837 211 D CB -0.326 40.490 40.800 0.025 0.000 0.938 211 D HN -0.155 nan 8.370 nan 0.000 0.508 212 N N 2.503 121.225 118.700 0.036 0.000 2.415 212 N HA 0.169 4.909 4.740 -0.000 0.000 0.248 212 N C -2.251 173.265 175.510 0.010 0.000 1.271 212 N CA -1.127 51.971 53.050 0.080 0.000 0.913 212 N CB 0.374 38.907 38.487 0.078 0.000 1.129 212 N HN 0.096 nan 8.380 nan 0.000 0.444 213 P HA 0.027 nan 4.420 nan 0.000 0.272 213 P C -0.624 176.442 177.300 -0.388 0.000 1.223 213 P CA -0.191 62.746 63.100 -0.271 0.000 0.784 213 P CB 0.633 32.073 31.700 -0.433 0.000 0.923 214 S N 1.382 116.822 115.700 -0.434 0.000 2.480 214 S HA 0.578 5.048 4.470 -0.000 0.000 0.286 214 S C -1.189 173.110 174.600 -0.502 0.000 1.180 214 S CA -0.566 57.448 58.200 -0.310 0.000 1.075 214 S CB -0.604 62.505 63.200 -0.152 0.000 0.996 214 S HN 0.213 nan 8.310 nan 0.000 0.487 215 F N 3.523 123.494 119.950 0.035 0.000 2.460 215 F HA 0.425 4.952 4.527 -0.000 0.000 0.341 215 F C 0.713 176.537 175.800 0.040 0.000 1.130 215 F CA -0.823 57.201 58.000 0.040 0.000 0.962 215 F CB 0.947 39.982 39.000 0.058 0.000 1.171 215 F HN 0.764 nan 8.300 nan 0.000 0.436 216 N N 1.780 120.582 118.700 0.170 0.000 2.740 216 N HA -0.186 4.554 4.740 -0.000 0.000 0.248 216 N C 0.908 176.465 175.510 0.079 0.000 1.062 216 N CA 0.598 53.713 53.050 0.107 0.000 0.704 216 N CB -0.937 37.618 38.487 0.114 0.000 0.968 216 N HN 1.202 nan 8.380 nan 0.000 0.547 217 G N -2.256 106.575 108.800 0.052 0.000 2.155 217 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.257 217 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.257 217 G C -0.034 174.894 174.900 0.048 0.000 0.983 217 G CA 0.374 45.494 45.100 0.033 0.000 0.676 217 G HN 0.493 nan 8.290 nan 0.000 0.528 218 V N 0.312 120.274 119.914 0.080 0.000 2.588 218 V HA 0.600 4.720 4.120 -0.000 0.000 0.304 218 V C 0.258 176.419 176.094 0.111 0.000 1.042 218 V CA -0.901 61.458 62.300 0.099 0.000 0.877 218 V CB 2.144 34.047 31.823 0.133 0.000 0.996 218 V HN 0.227 nan 8.190 nan 0.000 0.425 219 V N 4.886 124.845 119.914 0.075 0.000 2.348 219 V HA 0.566 4.686 4.120 -0.000 0.000 0.270 219 V C 0.504 176.647 176.094 0.082 0.000 1.037 219 V CA 0.113 62.451 62.300 0.063 0.000 0.872 219 V CB 1.133 32.964 31.823 0.013 0.000 1.002 219 V HN 1.083 nan 8.190 nan 0.000 0.464 220 S N 2.655 118.436 115.700 0.136 0.000 2.855 220 S HA 0.426 4.896 4.470 -0.000 0.000 0.308 220 S C 0.742 175.347 174.600 0.010 0.000 1.077 220 S CA -0.564 57.712 58.200 0.127 0.000 0.896 220 S CB 0.848 64.248 63.200 0.332 0.000 1.339 220 S HN 0.632 nan 8.310 nan 0.000 0.602 221 H N -0.309 118.812 119.070 0.084 0.000 2.555 221 H HA 0.391 4.947 4.556 -0.000 0.000 0.269 221 H C -0.075 175.156 175.328 -0.163 0.000 0.988 221 H CA 0.371 56.365 56.048 -0.089 0.000 1.178 221 H CB -0.456 29.197 29.762 -0.181 0.000 1.373 221 H HN 0.314 nan 8.280 nan 0.000 0.588 222 I N 0.764 121.304 120.570 -0.050 0.000 2.618 222 I HA -0.178 3.992 4.170 -0.000 0.000 0.284 222 I C 0.811 177.114 176.117 0.311 0.000 1.146 222 I CA 0.346 61.651 61.300 0.008 0.000 1.425 222 I CB 0.548 38.506 38.000 -0.071 0.000 1.383 222 I HN 0.224 nan 8.210 nan 0.000 0.562 223 Y N 5.334 125.717 120.300 0.139 0.000 2.506 223 Y HA 0.091 4.641 4.550 -0.000 0.000 0.287 223 Y C 1.076 177.182 175.900 0.343 0.000 1.147 223 Y CA 0.479 58.712 58.100 0.222 0.000 1.241 223 Y CB 0.580 39.124 38.460 0.140 0.000 1.279 223 Y HN 0.649 nan 8.280 nan 0.000 0.527 224 T N -0.004 114.730 114.554 0.301 0.000 2.896 224 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 224 T C -0.881 173.927 174.700 0.179 0.000 1.108 224 T CA -0.553 61.716 62.100 0.282 0.000 1.004 224 T CB 1.864 70.958 68.868 0.377 0.000 1.159 224 T HN 0.342 nan 8.240 nan 0.000 0.499 225 L N -1.643 119.633 121.223 0.088 0.000 2.250 225 L HA 0.923 5.263 4.340 -0.000 0.000 0.252 225 L C 0.568 177.384 176.870 -0.091 0.000 1.054 225 L CA -0.780 54.049 54.840 -0.019 0.000 0.856 225 L CB 1.121 43.063 42.059 -0.194 0.000 1.443 225 L HN 1.261 nan 8.230 nan 0.000 0.427 226 G N 0.227 108.997 108.800 -0.050 0.000 2.248 226 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.263 226 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.263 226 G C -0.336 174.489 174.900 -0.125 0.000 1.082 226 G CA 0.103 45.176 45.100 -0.045 0.000 0.863 226 G HN 0.909 nan 8.290 nan 0.000 0.495 227 H N -1.376 117.776 119.070 0.138 0.000 2.621 227 H HA 0.531 5.087 4.556 -0.000 0.000 0.360 227 H C 0.994 176.273 175.328 -0.083 0.000 1.163 227 H CA -0.256 55.799 56.048 0.010 0.000 1.194 227 H CB 2.007 31.717 29.762 -0.086 0.000 1.649 227 H HN 0.288 nan 8.280 nan 0.000 0.532 228 R N 0.907 121.220 120.500 -0.311 0.000 1.970 228 R HA 0.033 4.373 4.340 -0.000 0.000 0.200 228 R C -0.199 175.826 176.300 -0.457 0.000 1.457 228 R CA 0.351 56.013 56.100 -0.730 0.000 1.139 228 R CB 0.281 29.607 30.300 -1.624 0.000 0.977 228 R HN 0.427 nan 8.270 nan 0.000 0.477 229 N N 1.293 119.684 118.700 -0.516 0.000 2.750 229 N HA 0.254 4.994 4.740 -0.000 0.000 0.253 229 N C -2.792 172.548 175.510 -0.282 0.000 1.408 229 N CA -2.074 50.747 53.050 -0.383 0.000 0.780 229 N CB 1.845 40.008 38.487 -0.540 0.000 1.191 229 N HN 0.091 nan 8.380 nan 0.000 0.511 230 P HA 0.199 nan 4.420 nan 0.000 0.266 230 P C -0.173 176.999 177.300 -0.212 0.000 1.586 230 P CA 0.074 63.020 63.100 -0.257 0.000 1.088 230 P CB 0.716 32.195 31.700 -0.369 0.000 1.584 231 Q N 1.360 121.067 119.800 -0.156 0.000 2.425 231 Q HA 0.171 4.511 4.340 -0.000 0.000 0.204 231 Q C 1.030 176.973 176.000 -0.096 0.000 0.933 231 Q CA 0.127 55.870 55.803 -0.101 0.000 0.939 231 Q CB 0.469 29.175 28.738 -0.053 0.000 1.044 231 Q HN 0.461 nan 8.270 nan 0.000 0.513 232 G N 0.748 109.475 108.800 -0.122 0.000 2.461 232 G HA2 0.585 4.545 3.960 -0.000 0.000 0.323 232 G HA3 0.585 4.545 3.960 -0.000 0.000 0.323 232 G C -1.752 173.059 174.900 -0.148 0.000 1.229 232 G CA -0.302 44.738 45.100 -0.100 0.000 0.941 232 G HN 0.030 nan 8.290 nan 0.000 0.477 233 L N 1.601 122.744 121.223 -0.132 0.000 2.562 233 L HA 0.796 5.136 4.340 -0.000 0.000 0.266 233 L C -0.627 176.133 176.870 -0.183 0.000 0.949 233 L CA -0.276 54.444 54.840 -0.199 0.000 0.879 233 L CB 1.849 43.788 42.059 -0.200 0.000 1.278 233 L HN 1.033 nan 8.230 nan 0.000 0.404 234 A N 3.959 126.612 122.820 -0.278 0.000 2.540 234 A HA 0.720 5.040 4.320 -0.000 0.000 0.297 234 A C -1.557 175.802 177.584 -0.375 0.000 1.056 234 A CA -0.404 51.494 52.037 -0.231 0.000 0.700 234 A CB 0.705 19.617 19.000 -0.147 0.000 1.280 234 A HN 0.438 nan 8.150 nan 0.000 0.398 235 F N 1.639 121.444 119.950 -0.241 0.000 2.389 235 F HA 0.483 5.010 4.527 -0.000 0.000 0.337 235 F C 1.663 177.268 175.800 -0.326 0.000 1.112 235 F CA 0.850 58.682 58.000 -0.281 0.000 1.192 235 F CB 1.715 40.555 39.000 -0.267 0.000 1.185 235 F HN 0.672 nan 8.300 nan 0.000 0.552 236 T N -0.162 114.262 114.554 -0.217 0.000 2.881 236 T HA 0.312 4.662 4.350 -0.000 0.000 0.278 236 T C -1.990 172.521 174.700 -0.315 0.000 0.982 236 T CA -1.887 59.905 62.100 -0.513 0.000 0.989 236 T CB 1.487 69.751 68.868 -1.007 0.000 1.058 236 T HN 0.274 nan 8.240 nan 0.000 0.529 237 P HA -0.034 nan 4.420 nan 0.000 0.222 237 P C 0.821 178.072 177.300 -0.082 0.000 1.147 237 P CA 0.743 63.763 63.100 -0.134 0.000 0.790 237 P CB -0.108 31.564 31.700 -0.047 0.000 0.780 238 N N -1.377 117.272 118.700 -0.084 0.000 2.279 238 N HA 0.153 4.893 4.740 -0.000 0.000 0.226 238 N C 1.038 176.536 175.510 -0.020 0.000 1.126 238 N CA 0.232 53.273 53.050 -0.015 0.000 0.846 238 N CB -0.705 37.817 38.487 0.059 0.000 1.050 238 N HN 0.116 nan 8.380 nan 0.000 0.502 239 G N 0.025 108.804 108.800 -0.034 0.000 2.159 239 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 239 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 239 G C -0.169 174.807 174.900 0.126 0.000 0.977 239 G CA 0.217 45.334 45.100 0.028 0.000 0.652 239 G HN 0.489 nan 8.290 nan 0.000 0.531 240 K N -0.691 119.724 120.400 0.024 0.000 2.107 240 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 240 K C -0.403 176.101 176.600 -0.159 0.000 1.012 240 K CA -0.775 55.498 56.287 -0.023 0.000 0.920 240 K CB 1.289 33.763 32.500 -0.042 0.000 1.033 240 K HN 0.128 nan 8.250 nan 0.000 0.478 241 L N 3.191 124.243 121.223 -0.284 0.000 2.316 241 L HA 0.362 4.702 4.340 -0.000 0.000 0.280 241 L C -1.347 175.291 176.870 -0.387 0.000 1.006 241 L CA -0.225 54.243 54.840 -0.621 0.000 0.836 241 L CB 0.691 42.270 42.059 -0.800 0.000 1.221 241 L HN 0.481 nan 8.230 nan 0.000 0.418 242 L N 4.196 125.197 121.223 -0.370 0.000 2.375 242 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 242 L C -0.227 176.487 176.870 -0.260 0.000 1.058 242 L CA -0.521 54.173 54.840 -0.243 0.000 0.803 242 L CB 1.598 43.554 42.059 -0.173 0.000 1.212 242 L HN 0.592 nan 8.230 nan 0.000 0.451 243 Q N 1.383 121.059 119.800 -0.207 0.000 2.377 243 Q HA 0.436 4.776 4.340 -0.000 0.000 0.279 243 Q C -1.721 174.177 176.000 -0.171 0.000 1.049 243 Q CA -0.525 55.147 55.803 -0.218 0.000 0.825 243 Q CB 2.665 31.234 28.738 -0.283 0.000 1.401 243 Q HN 0.736 nan 8.270 nan 0.000 0.404 244 S N 1.619 117.223 115.700 -0.160 0.000 2.532 244 S HA 0.772 5.241 4.470 -0.000 0.000 0.301 244 S C -0.808 173.693 174.600 -0.166 0.000 1.083 244 S CA -0.588 57.528 58.200 -0.141 0.000 1.025 244 S CB 2.304 65.444 63.200 -0.100 0.000 1.056 244 S HN 0.636 nan 8.310 nan 0.000 0.494 245 E N 0.970 121.067 120.200 -0.171 0.000 2.321 245 E HA 0.221 4.571 4.350 -0.000 0.000 0.278 245 E C -1.294 175.171 176.600 -0.226 0.000 0.902 245 E CA -0.546 55.732 56.400 -0.204 0.000 0.758 245 E CB 1.567 31.152 29.700 -0.191 0.000 1.213 245 E HN 0.750 nan 8.360 nan 0.000 0.426 246 Q N 1.964 121.607 119.800 -0.263 0.000 2.288 246 Q HA 0.350 4.690 4.340 -0.000 0.000 0.258 246 Q C 0.135 175.889 176.000 -0.409 0.000 0.957 246 Q CA -0.181 55.458 55.803 -0.273 0.000 0.919 246 Q CB 1.683 30.273 28.738 -0.247 0.000 1.185 246 Q HN 0.622 nan 8.270 nan 0.000 0.408 247 G N 2.987 111.585 108.800 -0.337 0.000 2.557 247 G HA2 0.434 4.394 3.960 -0.000 0.000 0.302 247 G HA3 0.434 4.394 3.960 -0.000 0.000 0.302 247 G C -2.074 172.640 174.900 -0.309 0.000 1.311 247 G CA -0.970 43.877 45.100 -0.423 0.000 1.030 247 G HN 0.355 nan 8.290 nan 0.000 0.509 248 P HA 0.021 nan 4.420 nan 0.000 0.214 248 P C 0.430 177.655 177.300 -0.125 0.000 1.110 248 P CA 0.482 63.513 63.100 -0.115 0.000 0.659 248 P CB 0.560 32.280 31.700 0.033 0.000 0.803 249 N N -1.031 117.448 118.700 -0.368 0.000 2.398 249 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 249 N C 0.493 175.930 175.510 -0.122 0.000 1.122 249 N CA 0.219 52.889 53.050 -0.633 0.000 0.866 249 N CB -0.121 37.417 38.487 -1.582 0.000 0.970 249 N HN 0.349 nan 8.380 nan 0.000 0.462 250 S N -1.797 113.865 115.700 -0.063 0.000 2.688 250 S HA 0.359 4.829 4.470 -0.000 0.000 0.275 250 S C -1.246 173.322 174.600 -0.053 0.000 1.175 250 S CA -0.887 57.327 58.200 0.023 0.000 0.818 250 S CB 1.717 64.964 63.200 0.078 0.000 1.157 250 S HN 0.068 nan 8.310 nan 0.000 0.482 251 D N 0.880 121.252 120.400 -0.045 0.000 2.699 251 D HA -0.100 4.540 4.640 -0.000 0.000 0.239 251 D C -1.022 175.171 176.300 -0.179 0.000 1.136 251 D CA 1.107 55.041 54.000 -0.111 0.000 0.668 251 D CB -1.224 39.507 40.800 -0.115 0.000 1.060 251 D HN 0.590 nan 8.370 nan 0.000 0.429 252 D N 1.101 121.394 120.400 -0.179 0.000 2.400 252 D HA 0.197 4.837 4.640 -0.000 0.000 0.238 252 D C 0.884 177.051 176.300 -0.222 0.000 1.157 252 D CA 0.702 54.578 54.000 -0.207 0.000 0.889 252 D CB 0.805 41.486 40.800 -0.197 0.000 1.199 252 D HN 0.269 nan 8.370 nan 0.000 0.436 253 E N 0.181 120.257 120.200 -0.207 0.000 2.343 253 E HA 0.443 4.793 4.350 -0.000 0.000 0.270 253 E C -0.644 175.855 176.600 -0.167 0.000 0.895 253 E CA -0.834 55.452 56.400 -0.191 0.000 0.767 253 E CB 2.076 31.680 29.700 -0.160 0.000 1.248 253 E HN 0.185 nan 8.360 nan 0.000 0.440 254 I N 2.533 123.012 120.570 -0.152 0.000 2.355 254 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 254 I C -0.452 175.609 176.117 -0.094 0.000 0.999 254 I CA -0.659 60.567 61.300 -0.122 0.000 1.163 254 I CB 0.588 38.522 38.000 -0.110 0.000 1.316 254 I HN 0.400 nan 8.210 nan 0.000 0.454 255 N N 5.029 123.674 118.700 -0.091 0.000 2.335 255 N HA 0.472 5.212 4.740 -0.000 0.000 0.304 255 N C -0.993 174.485 175.510 -0.054 0.000 1.135 255 N CA -0.639 52.387 53.050 -0.040 0.000 0.817 255 N CB 3.114 41.571 38.487 -0.050 0.000 1.294 255 N HN 0.361 nan 8.380 nan 0.000 0.497 256 L N 2.548 123.786 121.223 0.025 0.000 2.265 256 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 256 L C -0.820 176.094 176.870 0.074 0.000 1.033 256 L CA -0.447 54.400 54.840 0.012 0.000 0.814 256 L CB 0.341 42.419 42.059 0.030 0.000 1.203 256 L HN 0.364 nan 8.230 nan 0.000 0.423 257 I N 6.913 127.466 120.570 -0.028 0.000 2.337 257 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 257 I C 0.031 176.229 176.117 0.135 0.000 1.046 257 I CA -0.235 61.075 61.300 0.016 0.000 1.324 257 I CB 1.032 38.977 38.000 -0.091 0.000 1.409 257 I HN 0.443 nan 8.210 nan 0.000 0.494 258 V N 4.046 124.081 119.914 0.201 0.000 2.604 258 V HA 0.502 4.622 4.120 -0.000 0.000 0.305 258 V C 0.135 176.183 176.094 -0.077 0.000 1.043 258 V CA -1.306 61.051 62.300 0.095 0.000 0.888 258 V CB 1.776 33.640 31.823 0.069 0.000 0.995 258 V HN 0.780 nan 8.190 nan 0.000 0.429 259 K N 3.015 123.280 120.400 -0.225 0.000 2.473 259 K HA 0.268 4.588 4.320 -0.000 0.000 0.277 259 K C 1.269 177.692 176.600 -0.295 0.000 1.052 259 K CA 1.444 57.385 56.287 -0.576 0.000 1.114 259 K CB -0.318 32.064 32.500 -0.196 0.000 0.869 259 K HN 1.988 nan 8.250 nan 0.000 0.481 260 G N 2.573 111.219 108.800 -0.256 0.000 2.179 260 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 260 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 260 G C 0.414 175.411 174.900 0.162 0.000 0.977 260 G CA 0.006 45.094 45.100 -0.020 0.000 0.641 260 G HN 0.985 nan 8.290 nan 0.000 0.533 261 G N -0.368 108.507 108.800 0.125 0.000 2.544 261 G HA2 0.397 4.357 3.960 -0.000 0.000 0.242 261 G HA3 0.397 4.357 3.960 -0.000 0.000 0.242 261 G C -0.083 174.905 174.900 0.147 0.000 1.247 261 G CA 0.296 45.442 45.100 0.077 0.000 0.840 261 G HN 0.461 nan 8.290 nan 0.000 0.578 262 N N 0.662 119.334 118.700 -0.047 0.000 2.446 262 N HA 0.198 4.938 4.740 -0.000 0.000 0.265 262 N C -0.541 174.897 175.510 -0.119 0.000 0.975 262 N CA -0.674 52.420 53.050 0.073 0.000 0.928 262 N CB 1.148 39.780 38.487 0.241 0.000 1.160 262 N HN 0.413 nan 8.380 nan 0.000 0.495 263 Y N 1.909 122.161 120.300 -0.080 0.000 2.470 263 Y HA 0.228 4.778 4.550 -0.000 0.000 0.284 263 Y C 1.896 177.863 175.900 0.112 0.000 1.188 263 Y CA 0.531 58.566 58.100 -0.109 0.000 1.269 263 Y CB 0.133 38.353 38.460 -0.400 0.000 1.094 263 Y HN 0.820 nan 8.280 nan 0.000 0.518 264 G N -0.790 108.138 108.800 0.213 0.000 2.320 264 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.242 264 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.242 264 G C 0.452 175.113 174.900 -0.398 0.000 1.033 264 G CA 0.065 45.077 45.100 -0.147 0.000 0.620 264 G HN 0.450 nan 8.290 nan 0.000 0.517 265 W N 3.166 124.274 121.300 -0.319 0.000 2.181 265 W HA 0.417 5.076 4.660 -0.000 0.000 0.335 265 W C -1.511 174.777 176.519 -0.385 0.000 1.310 265 W CA -0.759 56.375 57.345 -0.352 0.000 1.226 265 W CB 1.259 30.585 29.460 -0.224 0.000 1.155 265 W HN 0.154 nan 8.180 nan 0.000 0.565 266 P HA -0.003 nan 4.420 nan 0.000 0.267 266 P C 0.617 177.012 177.300 -1.508 0.000 1.289 266 P CA 0.469 62.252 63.100 -2.195 0.000 0.866 266 P CB 0.237 30.650 31.700 -2.145 0.000 1.309 267 N N 0.104 118.043 118.700 -1.267 0.000 2.309 267 N HA 0.011 4.751 4.740 -0.000 0.000 0.182 267 N C 0.270 175.434 175.510 -0.576 0.000 1.018 267 N CA 0.972 53.424 53.050 -0.998 0.000 0.876 267 N CB 0.370 37.910 38.487 -1.578 0.000 0.972 267 N HN 0.089 nan 8.380 nan 0.000 0.434 268 V N 0.507 120.064 119.914 -0.594 0.000 2.623 268 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 268 V C -0.654 175.337 176.094 -0.171 0.000 1.054 268 V CA -1.105 61.008 62.300 -0.311 0.000 0.882 268 V CB 1.692 33.208 31.823 -0.511 0.000 1.002 268 V HN 0.037 nan 8.190 nan 0.000 0.424 269 A N 3.591 126.286 122.820 -0.208 0.000 2.256 269 A HA 0.873 5.193 4.320 -0.000 0.000 0.317 269 A C 0.829 178.354 177.584 -0.098 0.000 1.318 269 A CA 0.414 52.297 52.037 -0.257 0.000 0.894 269 A CB 0.403 18.948 19.000 -0.758 0.000 1.165 269 A HN 2.142 nan 8.150 nan 0.000 0.525 270 G N 1.684 110.436 108.800 -0.079 0.000 2.527 270 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.268 270 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.268 270 G C 0.011 174.885 174.900 -0.042 0.000 1.175 270 G CA 0.329 45.337 45.100 -0.154 0.000 0.962 270 G HN 0.987 nan 8.290 nan 0.000 0.560 271 Y N 1.151 121.539 120.300 0.146 0.000 2.357 271 Y HA 0.442 4.992 4.550 -0.000 0.000 0.340 271 Y C 1.395 177.407 175.900 0.187 0.000 1.260 271 Y CA 0.547 58.772 58.100 0.208 0.000 1.425 271 Y CB 0.650 39.192 38.460 0.136 0.000 1.326 271 Y HN 0.475 nan 8.280 nan 0.000 0.580 272 K N 2.516 123.145 120.400 0.383 0.000 2.142 272 K HA 0.014 4.334 4.320 -0.000 0.000 0.250 272 K C -0.841 175.858 176.600 0.166 0.000 1.148 272 K CA -0.070 56.307 56.287 0.150 0.000 1.040 272 K CB -0.366 32.151 32.500 0.028 0.000 1.569 272 K HN 0.790 nan 8.250 nan 0.000 0.361 273 D N 0.858 121.360 120.400 0.169 0.000 2.520 273 D HA -0.004 4.636 4.640 -0.000 0.000 0.223 273 D C -0.387 175.981 176.300 0.113 0.000 1.186 273 D CA -0.260 53.823 54.000 0.139 0.000 0.821 273 D CB 0.196 41.093 40.800 0.163 0.000 1.072 273 D HN 0.320 nan 8.370 nan 0.000 0.518 274 D N -0.038 120.431 120.400 0.116 0.000 2.737 274 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 274 D C -0.779 175.586 176.300 0.109 0.000 1.155 274 D CA 1.021 55.081 54.000 0.100 0.000 0.667 274 D CB -1.697 39.144 40.800 0.069 0.000 1.060 274 D HN 0.255 nan 8.370 nan 0.000 0.427 275 S N -1.298 114.487 115.700 0.141 0.000 2.669 275 S HA 0.523 4.993 4.470 -0.000 0.000 0.315 275 S C 1.107 175.813 174.600 0.177 0.000 1.106 275 S CA 0.524 58.807 58.200 0.138 0.000 1.107 275 S CB 1.108 64.383 63.200 0.124 0.000 0.990 275 S HN 0.737 nan 8.310 nan 0.000 0.471 276 G N 3.198 112.110 108.800 0.187 0.000 2.179 276 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 276 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 276 G C -0.288 174.808 174.900 0.326 0.000 0.977 276 G CA 0.738 45.994 45.100 0.261 0.000 0.641 276 G HN 1.077 nan 8.290 nan 0.000 0.533 277 Y N 0.159 120.524 120.300 0.109 0.000 2.552 277 Y HA 0.664 5.214 4.550 -0.000 0.000 0.337 277 Y C -0.619 175.309 175.900 0.046 0.000 1.094 277 Y CA -0.139 57.999 58.100 0.063 0.000 1.028 277 Y CB 1.589 40.085 38.460 0.060 0.000 1.321 277 Y HN 0.964 nan 8.280 nan 0.000 0.456 278 A N 3.472 125.815 122.820 -0.795 0.000 2.572 278 A HA 0.538 4.858 4.320 -0.000 0.000 0.295 278 A C -2.594 174.413 177.584 -0.961 0.000 1.072 278 A CA -0.664 50.994 52.037 -0.631 0.000 0.691 278 A CB 1.016 19.850 19.000 -0.276 0.000 1.291 278 A HN 0.745 nan 8.150 nan 0.000 0.404 279 Y N 2.028 121.953 120.300 -0.625 0.000 2.504 279 Y HA 0.541 5.091 4.550 -0.000 0.000 0.351 279 Y C 0.230 175.932 175.900 -0.331 0.000 0.988 279 Y CA -1.143 56.682 58.100 -0.459 0.000 1.239 279 Y CB 0.293 38.578 38.460 -0.292 0.000 1.128 279 Y HN 0.827 nan 8.280 nan 0.000 0.525 280 A N 5.977 128.528 122.820 -0.449 0.000 2.260 280 A HA 0.283 4.603 4.320 -0.000 0.000 0.312 280 A C -0.298 176.837 177.584 -0.748 0.000 1.321 280 A CA -0.747 50.940 52.037 -0.584 0.000 0.928 280 A CB -0.200 18.551 19.000 -0.416 0.000 1.158 280 A HN 0.745 nan 8.150 nan 0.000 0.542 281 N N 2.765 120.922 118.700 -0.906 0.000 2.602 281 N HA 0.180 4.920 4.740 -0.000 0.000 0.238 281 N C 0.088 175.366 175.510 -0.387 0.000 1.084 281 N CA -0.256 52.397 53.050 -0.661 0.000 0.952 281 N CB -0.115 37.974 38.487 -0.663 0.000 1.244 281 N HN 0.589 nan 8.380 nan 0.000 0.512 282 Y N 0.909 121.120 120.300 -0.149 0.000 2.352 282 Y HA -0.186 4.364 4.550 -0.000 0.000 0.292 282 Y C 2.491 178.462 175.900 0.118 0.000 1.136 282 Y CA 1.329 59.377 58.100 -0.087 0.000 1.227 282 Y CB -0.116 38.113 38.460 -0.386 0.000 0.991 282 Y HN 0.604 nan 8.280 nan 0.000 0.545 283 S N -0.354 115.471 115.700 0.207 0.000 2.442 283 S HA -0.109 4.360 4.470 -0.000 0.000 0.236 283 S C 1.795 176.486 174.600 0.152 0.000 1.007 283 S CA 0.776 59.114 58.200 0.229 0.000 0.965 283 S CB -0.419 62.884 63.200 0.172 0.000 0.773 283 S HN 0.313 nan 8.310 nan 0.000 0.504 284 A N 0.565 123.423 122.820 0.064 0.000 2.423 284 A HA 0.784 5.104 4.320 -0.000 0.000 0.246 284 A C 0.962 178.547 177.584 0.002 0.000 1.278 284 A CA 0.063 52.109 52.037 0.016 0.000 0.903 284 A CB -0.549 18.426 19.000 -0.041 0.000 0.997 284 A HN 0.740 nan 8.150 nan 0.000 0.510 285 A N -0.810 122.047 122.820 0.061 0.000 2.366 285 A HA 0.553 4.873 4.320 -0.000 0.000 0.249 285 A C 1.606 179.222 177.584 0.054 0.000 1.084 285 A CA 0.272 52.347 52.037 0.062 0.000 0.794 285 A CB 0.081 19.211 19.000 0.218 0.000 1.034 285 A HN 1.160 nan 8.150 nan 0.000 0.491 286 A N 1.060 123.898 122.820 0.030 0.000 1.972 286 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 286 A C 0.776 178.358 177.584 -0.002 0.000 1.169 286 A CA 1.868 53.911 52.037 0.010 0.000 0.635 286 A CB -0.790 18.213 19.000 0.005 0.000 0.810 286 A HN 1.363 nan 8.150 nan 0.000 0.446 287 N N -3.895 114.804 118.700 -0.002 0.000 3.046 287 N HA 0.259 4.999 4.740 -0.000 0.000 0.243 287 N C -0.684 174.713 175.510 -0.189 0.000 1.452 287 N CA -0.727 52.276 53.050 -0.078 0.000 0.882 287 N CB 0.499 38.953 38.487 -0.055 0.000 1.425 287 N HN -0.101 nan 8.380 nan 0.000 0.517 288 K N -0.441 119.725 120.400 -0.390 0.000 2.458 288 K HA 0.081 4.401 4.320 -0.000 0.000 0.194 288 K C 0.559 176.957 176.600 -0.336 0.000 1.024 288 K CA 0.587 56.360 56.287 -0.857 0.000 1.108 288 K CB 0.036 32.013 32.500 -0.872 0.000 0.846 288 K HN 0.645 nan 8.250 nan 0.000 0.518 289 S N 0.118 115.763 115.700 -0.093 0.000 2.524 289 S HA 0.110 4.580 4.470 -0.000 0.000 0.216 289 S C 0.796 175.467 174.600 0.118 0.000 0.987 289 S CA -0.365 57.846 58.200 0.018 0.000 0.909 289 S CB -0.256 62.946 63.200 0.004 0.000 0.781 289 S HN 0.098 nan 8.310 nan 0.000 0.521 290 I N 2.676 123.367 120.570 0.201 0.000 2.648 290 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 290 I C 0.346 176.629 176.117 0.277 0.000 1.153 290 I CA 0.014 61.465 61.300 0.252 0.000 1.426 290 I CB 0.557 38.743 38.000 0.310 0.000 1.381 290 I HN 0.129 nan 8.210 nan 0.000 0.571 291 K N 4.024 124.528 120.400 0.173 0.000 2.098 291 K HA 0.235 4.555 4.320 -0.000 0.000 0.261 291 K C -0.597 176.042 176.600 0.066 0.000 0.987 291 K CA -0.817 55.527 56.287 0.095 0.000 0.916 291 K CB 0.850 33.392 32.500 0.070 0.000 1.039 291 K HN 0.411 nan 8.250 nan 0.000 0.455 292 D N 2.719 123.061 120.400 -0.096 0.000 2.347 292 D HA 0.078 4.718 4.640 -0.000 0.000 0.235 292 D C 0.755 177.053 176.300 -0.004 0.000 1.149 292 D CA -0.170 53.737 54.000 -0.155 0.000 0.850 292 D CB 0.720 41.272 40.800 -0.412 0.000 1.061 292 D HN 0.439 nan 8.370 nan 0.000 0.487 293 L N 3.489 124.753 121.223 0.068 0.000 2.456 293 L HA -0.022 4.318 4.340 -0.000 0.000 0.224 293 L C 1.480 178.404 176.870 0.090 0.000 1.148 293 L CA 0.678 55.567 54.840 0.081 0.000 0.825 293 L CB -0.531 41.582 42.059 0.090 0.000 0.937 293 L HN 0.665 nan 8.230 nan 0.000 0.450 294 A N 0.053 122.907 122.820 0.056 0.000 2.869 294 A HA -0.214 4.106 4.320 -0.000 0.000 0.280 294 A C 0.981 178.551 177.584 -0.025 0.000 1.458 294 A CA 0.751 52.817 52.037 0.048 0.000 0.776 294 A CB -1.597 17.523 19.000 0.200 0.000 1.028 294 A HN 0.554 nan 8.150 nan 0.000 0.547 295 Q N -0.607 119.165 119.800 -0.046 0.000 2.201 295 Q HA 0.166 4.506 4.340 -0.000 0.000 0.236 295 Q C 0.582 176.436 176.000 -0.244 0.000 0.857 295 Q CA 0.168 55.941 55.803 -0.051 0.000 1.025 295 Q CB 0.211 29.025 28.738 0.126 0.000 1.124 295 Q HN 0.816 nan 8.270 nan 0.000 0.473 296 N N 0.508 118.980 118.700 -0.380 0.000 2.741 296 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 296 N C 0.736 176.142 175.510 -0.174 0.000 1.115 296 N CA 1.488 54.359 53.050 -0.299 0.000 0.724 296 N CB -1.062 37.081 38.487 -0.574 0.000 1.090 296 N HN 0.638 nan 8.380 nan 0.000 0.558 297 G N -2.982 105.731 108.800 -0.144 0.000 2.205 297 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.261 297 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.261 297 G C 1.008 175.829 174.900 -0.132 0.000 0.980 297 G CA 0.571 45.553 45.100 -0.197 0.000 0.632 297 G HN 0.559 nan 8.290 nan 0.000 0.533 298 V N 0.320 120.209 119.914 -0.042 0.000 2.453 298 V HA 0.172 4.292 4.120 -0.000 0.000 0.247 298 V C 1.318 177.429 176.094 0.029 0.000 1.048 298 V CA 2.361 64.678 62.300 0.028 0.000 1.049 298 V CB 0.024 31.932 31.823 0.142 0.000 0.672 298 V HN 0.542 nan 8.190 nan 0.000 0.457 299 K N 0.943 121.368 120.400 0.041 0.000 2.507 299 K HA 0.558 4.878 4.320 -0.000 0.000 0.252 299 K C -1.319 175.300 176.600 0.033 0.000 0.943 299 K CA -0.379 55.932 56.287 0.040 0.000 0.808 299 K CB 2.190 34.732 32.500 0.069 0.000 1.142 299 K HN 0.098 nan 8.250 nan 0.000 0.426 300 V N 0.112 120.036 119.914 0.016 0.000 3.102 300 V HA 0.851 4.971 4.120 -0.000 0.000 0.312 300 V C -0.269 175.846 176.094 0.036 0.000 1.135 300 V CA -1.091 61.227 62.300 0.030 0.000 1.022 300 V CB 1.393 33.199 31.823 -0.029 0.000 1.056 300 V HN 0.866 nan 8.190 nan 0.000 0.436 301 A N 1.597 124.459 122.820 0.071 0.000 2.366 301 A HA 0.812 5.132 4.320 -0.000 0.000 0.249 301 A C 0.793 178.396 177.584 0.032 0.000 1.084 301 A CA 0.115 52.191 52.037 0.065 0.000 0.794 301 A CB 0.137 19.200 19.000 0.104 0.000 1.034 301 A HN 2.359 nan 8.150 nan 0.000 0.491 302 A N -0.168 122.668 122.820 0.026 0.000 2.498 302 A HA 0.499 4.819 4.320 -0.000 0.000 0.239 302 A C 1.478 179.068 177.584 0.009 0.000 1.068 302 A CA 0.751 52.792 52.037 0.007 0.000 0.766 302 A CB -0.539 18.467 19.000 0.010 0.000 1.003 302 A HN 2.722 nan 8.150 nan 0.000 0.497 303 G N -0.133 108.657 108.800 -0.016 0.000 2.179 303 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.220 303 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.220 303 G C 0.214 175.082 174.900 -0.053 0.000 0.990 303 G CA 0.200 45.291 45.100 -0.015 0.000 0.646 303 G HN 2.023 nan 8.290 nan 0.000 0.517 304 V N 2.969 122.811 119.914 -0.120 0.000 2.384 304 V HA 0.725 4.845 4.120 -0.000 0.000 0.287 304 V C -2.006 173.922 176.094 -0.276 0.000 1.020 304 V CA -2.063 60.075 62.300 -0.272 0.000 0.850 304 V CB 1.712 33.194 31.823 -0.569 0.000 0.987 304 V HN 0.151 nan 8.190 nan 0.000 0.436 305 P HA 0.244 nan 4.420 nan 0.000 0.271 305 P C -0.951 176.156 177.300 -0.321 0.000 1.220 305 P CA 0.115 63.073 63.100 -0.236 0.000 0.768 305 P CB 1.167 32.751 31.700 -0.193 0.000 0.848 306 V N 3.700 123.467 119.914 -0.245 0.000 2.495 306 V HA 0.399 4.519 4.120 -0.000 0.000 0.298 306 V C 0.237 176.227 176.094 -0.173 0.000 1.031 306 V CA -0.266 61.881 62.300 -0.256 0.000 0.871 306 V CB 2.050 33.751 31.823 -0.203 0.000 0.988 306 V HN 0.523 nan 8.190 nan 0.000 0.432 307 T N 4.805 119.263 114.554 -0.160 0.000 2.792 307 T HA 0.400 4.750 4.350 -0.000 0.000 0.280 307 T C -0.143 174.546 174.700 -0.019 0.000 0.990 307 T CA -0.747 61.327 62.100 -0.044 0.000 0.960 307 T CB 1.074 69.969 68.868 0.045 0.000 0.939 307 T HN 0.538 nan 8.240 nan 0.000 0.439 308 K N 2.180 122.578 120.400 -0.003 0.000 2.276 308 K HA 0.136 4.456 4.320 -0.000 0.000 0.259 308 K C 1.201 177.831 176.600 0.051 0.000 1.001 308 K CA -0.301 55.992 56.287 0.009 0.000 0.927 308 K CB 0.977 33.487 32.500 0.017 0.000 0.969 308 K HN 0.664 nan 8.250 nan 0.000 0.490 309 E N 0.593 120.827 120.200 0.057 0.000 2.118 309 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 309 E C 1.729 178.384 176.600 0.091 0.000 0.992 309 E CA 1.768 58.203 56.400 0.060 0.000 0.804 309 E CB -0.004 29.735 29.700 0.064 0.000 0.741 309 E HN 0.620 nan 8.360 nan 0.000 0.458 310 S N 0.397 116.141 115.700 0.074 0.000 2.555 310 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 310 S C 1.462 176.103 174.600 0.069 0.000 0.978 310 S CA 0.528 58.768 58.200 0.067 0.000 0.934 310 S CB 0.013 63.242 63.200 0.049 0.000 0.766 310 S HN 0.217 nan 8.310 nan 0.000 0.533 311 E N -0.294 119.959 120.200 0.089 0.000 2.447 311 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 311 E C 0.022 176.703 176.600 0.135 0.000 1.028 311 E CA -0.476 55.973 56.400 0.081 0.000 0.876 311 E CB 0.099 29.835 29.700 0.060 0.000 0.885 311 E HN 0.679 nan 8.360 nan 0.000 0.500 312 W N 2.650 123.923 121.300 -0.045 0.000 2.223 312 W HA -0.032 4.628 4.660 -0.000 0.000 0.334 312 W C 0.885 177.373 176.519 -0.052 0.000 1.334 312 W CA 0.402 57.715 57.345 -0.054 0.000 1.246 312 W CB 0.721 30.119 29.460 -0.103 0.000 1.184 312 W HN -0.172 nan 8.180 nan 0.000 0.563 313 T N 2.804 117.137 114.554 -0.368 0.000 3.214 313 T HA 0.371 4.721 4.350 -0.000 0.000 0.264 313 T C 0.712 174.942 174.700 -0.783 0.000 1.012 313 T CA -0.031 61.788 62.100 -0.468 0.000 0.901 313 T CB -0.448 68.297 68.868 -0.204 0.000 1.070 313 T HN 0.547 nan 8.240 nan 0.000 0.561 314 G N 1.117 108.860 108.800 -1.761 0.000 2.684 314 G HA2 0.447 4.407 3.960 -0.000 0.000 0.255 314 G HA3 0.447 4.407 3.960 -0.000 0.000 0.255 314 G C -0.579 173.761 174.900 -0.933 0.000 1.219 314 G CA -0.744 43.556 45.100 -1.333 0.000 0.901 314 G HN 0.592 nan 8.290 nan 0.000 0.548 315 K N -0.707 119.445 120.400 -0.413 0.000 2.400 315 K HA 0.292 4.612 4.320 -0.000 0.000 0.246 315 K C -0.142 176.442 176.600 -0.026 0.000 0.995 315 K CA -0.722 55.451 56.287 -0.190 0.000 0.840 315 K CB 0.978 33.413 32.500 -0.109 0.000 1.293 315 K HN 0.408 nan 8.250 nan 0.000 0.445 316 N N 0.971 119.670 118.700 -0.002 0.000 2.735 316 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 316 N C -0.867 174.665 175.510 0.037 0.000 1.083 316 N CA 0.805 53.865 53.050 0.017 0.000 0.703 316 N CB -1.672 36.834 38.487 0.032 0.000 1.005 316 N HN 0.534 nan 8.380 nan 0.000 0.550 317 F N 0.971 120.896 119.950 -0.041 0.000 2.543 317 F HA 0.304 4.831 4.527 -0.000 0.000 0.375 317 F C 0.205 175.943 175.800 -0.103 0.000 1.075 317 F CA -0.443 57.566 58.000 0.016 0.000 1.225 317 F CB 0.673 39.791 39.000 0.196 0.000 1.099 317 F HN -0.091 nan 8.300 nan 0.000 0.561 318 V N 9.059 128.301 119.914 -1.121 0.000 2.357 318 V HA 0.358 4.478 4.120 -0.000 0.000 0.284 318 V C -2.000 173.339 176.094 -1.258 0.000 1.018 318 V CA -1.662 59.994 62.300 -1.073 0.000 0.841 318 V CB 1.215 32.396 31.823 -1.069 0.000 0.991 318 V HN 0.671 nan 8.190 nan 0.000 0.437 319 P HA 0.353 nan 4.420 nan 0.000 0.276 319 P C -2.705 174.464 177.300 -0.218 0.000 1.244 319 P CA -1.850 60.975 63.100 -0.458 0.000 0.801 319 P CB 0.439 32.105 31.700 -0.056 0.000 1.006 320 P HA 0.153 nan 4.420 nan 0.000 0.272 320 P C 1.035 178.280 177.300 -0.092 0.000 1.230 320 P CA -0.143 62.860 63.100 -0.162 0.000 0.788 320 P CB 0.976 32.502 31.700 -0.290 0.000 0.949 321 L N -0.226 120.973 121.223 -0.041 0.000 2.156 321 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 321 L C 1.433 178.319 176.870 0.027 0.000 1.095 321 L CA 1.419 56.264 54.840 0.009 0.000 0.770 321 L CB -0.430 41.624 42.059 -0.008 0.000 0.914 321 L HN 0.503 nan 8.230 nan 0.000 0.439 322 K N -0.030 120.341 120.400 -0.048 0.000 2.557 322 K HA 0.262 4.582 4.320 -0.000 0.000 0.257 322 K C -1.045 175.473 176.600 -0.138 0.000 0.933 322 K CA -0.464 55.800 56.287 -0.038 0.000 0.820 322 K CB 1.871 34.337 32.500 -0.056 0.000 1.330 322 K HN -0.078 nan 8.250 nan 0.000 0.432 323 T N 1.088 115.584 114.554 -0.096 0.000 2.823 323 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 323 T C -0.190 174.405 174.700 -0.174 0.000 0.998 323 T CA -0.879 61.130 62.100 -0.151 0.000 0.994 323 T CB 0.745 69.551 68.868 -0.104 0.000 0.960 323 T HN 0.428 nan 8.240 nan 0.000 0.448 324 L N 3.423 124.430 121.223 -0.360 0.000 2.488 324 L HA 0.493 4.833 4.340 -0.000 0.000 0.250 324 L C -1.372 175.111 176.870 -0.645 0.000 1.280 324 L CA -0.700 53.609 54.840 -0.886 0.000 0.929 324 L CB -0.069 41.431 42.059 -0.932 0.000 1.200 324 L HN 0.732 nan 8.230 nan 0.000 0.495 325 Y N -0.964 119.332 120.300 -0.007 0.000 2.677 325 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 325 Y C 0.331 176.230 175.900 -0.001 0.000 1.154 325 Y CA -0.967 57.130 58.100 -0.006 0.000 1.070 325 Y CB 2.223 40.689 38.460 0.011 0.000 1.294 325 Y HN -0.015 nan 8.280 nan 0.000 0.475 326 T N 2.511 117.195 114.554 0.217 0.000 2.824 326 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 326 T C -0.737 174.016 174.700 0.087 0.000 0.995 326 T CA -0.668 61.523 62.100 0.150 0.000 1.009 326 T CB 0.947 69.944 68.868 0.215 0.000 0.955 326 T HN 0.562 nan 8.240 nan 0.000 0.452 327 V N 1.287 121.225 119.914 0.040 0.000 3.158 327 V HA 0.673 4.793 4.120 -0.000 0.000 0.311 327 V C -0.764 175.368 176.094 0.064 0.000 1.181 327 V CA -1.257 61.035 62.300 -0.014 0.000 1.054 327 V CB 1.729 33.382 31.823 -0.284 0.000 1.085 327 V HN 0.796 nan 8.190 nan 0.000 0.446 328 Q N -0.158 119.692 119.800 0.084 0.000 2.199 328 Q HA 0.332 4.672 4.340 -0.000 0.000 0.232 328 Q C 0.036 176.107 176.000 0.118 0.000 0.969 328 Q CA -0.585 55.277 55.803 0.098 0.000 0.925 328 Q CB 1.141 29.928 28.738 0.082 0.000 1.198 328 Q HN 0.782 nan 8.270 nan 0.000 0.494 329 D N 0.427 120.891 120.400 0.107 0.000 2.265 329 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 329 D C 1.681 178.040 176.300 0.098 0.000 0.977 329 D CA 1.662 55.730 54.000 0.114 0.000 0.871 329 D CB -0.139 40.713 40.800 0.087 0.000 0.925 329 D HN 0.680 nan 8.370 nan 0.000 0.485 330 T N -2.443 112.156 114.554 0.075 0.000 3.118 330 T HA -0.130 4.220 4.350 -0.000 0.000 0.260 330 T C 0.958 175.663 174.700 0.008 0.000 1.139 330 T CA -0.279 61.846 62.100 0.041 0.000 1.085 330 T CB -0.611 68.274 68.868 0.028 0.000 0.934 330 T HN 0.077 nan 8.240 nan 0.000 0.518 331 Y N 3.255 123.486 120.300 -0.115 0.000 2.712 331 Y HA 0.218 4.768 4.550 -0.000 0.000 0.333 331 Y C 0.385 176.100 175.900 -0.310 0.000 1.225 331 Y CA -0.764 57.195 58.100 -0.235 0.000 1.499 331 Y CB 0.253 38.499 38.460 -0.356 0.000 1.288 331 Y HN 0.058 nan 8.280 nan 0.000 0.575 332 N N 5.381 123.562 118.700 -0.863 0.000 2.462 332 N HA 0.044 4.784 4.740 -0.000 0.000 0.242 332 N C -0.573 174.724 175.510 -0.355 0.000 1.010 332 N CA 0.014 52.791 53.050 -0.454 0.000 0.939 332 N CB -0.091 38.207 38.487 -0.316 0.000 1.127 332 N HN 0.714 nan 8.380 nan 0.000 0.509 333 Y N 1.190 121.591 120.300 0.169 0.000 2.578 333 Y HA 0.141 4.691 4.550 -0.000 0.000 0.297 333 Y C 0.467 176.621 175.900 0.423 0.000 1.176 333 Y CA 0.052 58.386 58.100 0.390 0.000 1.315 333 Y CB 0.319 38.916 38.460 0.227 0.000 1.031 333 Y HN 0.419 nan 8.280 nan 0.000 0.524 334 N N 0.968 119.862 118.700 0.324 0.000 3.025 334 N HA -0.003 4.737 4.740 -0.000 0.000 0.315 334 N C -1.079 174.510 175.510 0.132 0.000 1.511 334 N CA -0.030 53.168 53.050 0.245 0.000 1.097 334 N CB -0.011 38.589 38.487 0.188 0.000 1.395 334 N HN 0.160 nan 8.380 nan 0.000 0.511 335 D N 1.120 121.602 120.400 0.136 0.000 2.382 335 D HA 0.096 4.736 4.640 -0.000 0.000 0.259 335 D C -1.493 174.831 176.300 0.039 0.000 1.224 335 D CA -1.610 52.424 54.000 0.056 0.000 0.894 335 D CB 1.387 42.231 40.800 0.074 0.000 1.127 335 D HN 0.124 nan 8.370 nan 0.000 0.487 336 P HA -0.035 nan 4.420 nan 0.000 0.230 336 P C 0.906 178.207 177.300 0.001 0.000 1.158 336 P CA 0.701 63.807 63.100 0.012 0.000 0.769 336 P CB 0.244 31.949 31.700 0.008 0.000 0.807 337 T N -2.370 112.184 114.554 0.000 0.000 3.072 337 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 337 T C 1.367 176.052 174.700 -0.025 0.000 1.127 337 T CA 0.846 62.942 62.100 -0.006 0.000 1.107 337 T CB -0.818 68.052 68.868 0.004 0.000 0.910 337 T HN 0.187 nan 8.240 nan 0.000 0.513 338 C N 1.297 120.574 119.300 -0.039 0.000 2.855 338 C HA 0.565 5.025 4.460 -0.000 0.000 0.279 338 C C 2.109 177.055 174.990 -0.073 0.000 1.270 338 C CA -0.649 58.319 59.018 -0.084 0.000 1.702 338 C CB -1.590 26.063 27.740 -0.146 0.000 1.949 338 C HN 0.794 nan 8.230 nan 0.000 0.618 339 G N 2.074 110.852 108.800 -0.037 0.000 2.672 339 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.324 339 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.324 339 G C 0.729 175.618 174.900 -0.018 0.000 1.286 339 G CA 0.848 45.935 45.100 -0.022 0.000 1.004 339 G HN 0.497 nan 8.290 nan 0.000 0.548 340 E N 1.065 121.256 120.200 -0.015 0.000 2.533 340 E HA 0.018 4.368 4.350 -0.000 0.000 0.201 340 E C 1.421 178.020 176.600 -0.001 0.000 1.097 340 E CA 1.001 57.401 56.400 -0.001 0.000 0.887 340 E CB -0.225 29.476 29.700 0.001 0.000 0.855 340 E HN 0.671 nan 8.360 nan 0.000 0.540 341 M N -0.089 119.486 119.600 -0.042 0.000 3.402 341 M HA 0.210 4.690 4.480 -0.000 0.000 0.372 341 M C 0.529 176.703 176.300 -0.210 0.000 1.610 341 M CA -0.154 55.100 55.300 -0.078 0.000 0.650 341 M CB 0.359 32.875 32.600 -0.140 0.000 1.421 341 M HN -0.266 nan 8.290 nan 0.000 0.493 342 T N 0.293 114.782 114.554 -0.109 0.000 2.684 342 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 342 T C 1.570 176.012 174.700 -0.431 0.000 1.032 342 T CA 2.676 64.696 62.100 -0.132 0.000 1.155 342 T CB -0.824 68.067 68.868 0.038 0.000 0.857 342 T HN 0.742 nan 8.240 nan 0.000 0.457 343 Y N 2.378 122.195 120.300 -0.805 0.000 2.315 343 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 343 Y C 2.036 177.434 175.900 -0.836 0.000 1.154 343 Y CA 0.614 57.706 58.100 -1.679 0.000 1.229 343 Y CB -0.939 36.545 38.460 -1.627 0.000 0.980 343 Y HN 0.371 nan 8.280 nan 0.000 0.540 344 I N -1.808 118.135 120.570 -1.046 0.000 3.291 344 I HA 0.029 4.199 4.170 -0.000 0.000 0.279 344 I C 1.332 177.316 176.117 -0.222 0.000 1.294 344 I CA 0.425 61.362 61.300 -0.605 0.000 1.428 344 I CB -0.898 36.721 38.000 -0.636 0.000 1.070 344 I HN 0.286 nan 8.210 nan 0.000 0.478 345 C N 0.811 120.022 119.300 -0.149 0.000 2.696 345 C HA 0.165 4.625 4.460 -0.000 0.000 0.264 345 C C 0.837 176.038 174.990 0.350 0.000 1.288 345 C CA -0.643 58.425 59.018 0.085 0.000 1.717 345 C CB -1.202 26.591 27.740 0.087 0.000 1.893 345 C HN 0.571 nan 8.230 nan 0.000 0.577 346 W N 2.290 123.740 121.300 0.249 0.000 2.187 346 W HA 0.178 4.838 4.660 -0.000 0.000 0.348 346 W C -1.861 174.821 176.519 0.273 0.000 1.282 346 W CA -2.034 55.522 57.345 0.351 0.000 1.271 346 W CB -0.697 28.964 29.460 0.335 0.000 1.170 346 W HN 0.126 nan 8.180 nan 0.000 0.583 347 P HA 0.017 nan 4.420 nan 0.000 0.226 347 P C -0.187 177.342 177.300 0.383 0.000 1.783 347 P CA 0.335 63.625 63.100 0.317 0.000 0.980 347 P CB -0.404 31.265 31.700 -0.053 0.000 1.967 348 T N -3.058 111.724 114.554 0.379 0.000 2.865 348 T HA 0.458 4.808 4.350 -0.000 0.000 0.294 348 T C 0.730 175.553 174.700 0.206 0.000 1.119 348 T CA -0.566 61.660 62.100 0.210 0.000 1.007 348 T CB 1.833 70.827 68.868 0.210 0.000 1.225 348 T HN -0.091 nan 8.240 nan 0.000 0.515 349 V N -2.891 117.075 119.914 0.086 0.000 3.502 349 V HA 0.710 4.830 4.120 -0.000 0.000 0.288 349 V C 1.115 177.284 176.094 0.124 0.000 1.461 349 V CA 0.307 62.703 62.300 0.159 0.000 1.029 349 V CB -0.714 31.270 31.823 0.267 0.000 0.843 349 V HN 2.267 nan 8.190 nan 0.000 0.438 350 A N 1.161 124.027 122.820 0.077 0.000 2.416 350 A HA -0.083 4.237 4.320 -0.000 0.000 0.293 350 A C -1.513 176.105 177.584 0.057 0.000 1.452 350 A CA 0.608 52.681 52.037 0.061 0.000 0.738 350 A CB -2.214 16.842 19.000 0.093 0.000 1.123 350 A HN 0.678 nan 8.150 nan 0.000 0.389 351 P HA 0.211 nan 4.420 nan 0.000 0.271 351 P C 0.804 178.109 177.300 0.008 0.000 1.220 351 P CA 0.670 63.791 63.100 0.035 0.000 0.768 351 P CB 1.187 32.878 31.700 -0.015 0.000 0.848 352 S N 1.011 116.729 115.700 0.029 0.000 2.523 352 S HA 0.269 4.738 4.470 -0.000 0.000 0.217 352 S C 0.719 175.305 174.600 -0.024 0.000 0.996 352 S CA -0.138 58.064 58.200 0.003 0.000 0.921 352 S CB 0.032 63.244 63.200 0.020 0.000 0.829 352 S HN 0.563 nan 8.310 nan 0.000 0.495 353 S N -0.397 115.300 115.700 -0.005 0.000 2.694 353 S HA 0.754 5.223 4.470 -0.000 0.000 0.273 353 S C -2.192 172.418 174.600 0.016 0.000 1.180 353 S CA -0.051 58.147 58.200 -0.004 0.000 0.864 353 S CB 1.013 64.219 63.200 0.010 0.000 1.198 353 S HN 1.200 nan 8.310 nan 0.000 0.499 354 A N 1.436 124.280 122.820 0.041 0.000 2.491 354 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 354 A C -2.104 175.558 177.584 0.129 0.000 1.047 354 A CA -0.280 51.787 52.037 0.050 0.000 0.735 354 A CB 0.883 19.864 19.000 -0.030 0.000 1.281 354 A HN 1.102 nan 8.150 nan 0.000 0.398 355 Y N 2.405 122.715 120.300 0.016 0.000 2.373 355 Y HA 0.567 5.117 4.550 -0.000 0.000 0.336 355 Y C -0.959 174.983 175.900 0.070 0.000 0.979 355 Y CA -0.799 57.330 58.100 0.048 0.000 1.080 355 Y CB 1.967 40.482 38.460 0.091 0.000 1.190 355 Y HN 0.542 nan 8.280 nan 0.000 0.446 356 V N 7.818 127.438 119.914 -0.491 0.000 2.389 356 V HA 0.011 4.131 4.120 -0.000 0.000 0.264 356 V C -0.516 175.285 176.094 -0.489 0.000 1.049 356 V CA -0.386 61.703 62.300 -0.351 0.000 0.932 356 V CB -0.181 31.456 31.823 -0.311 0.000 1.011 356 V HN 0.712 nan 8.190 nan 0.000 0.475 357 Y N 6.166 126.365 120.300 -0.168 0.000 2.496 357 Y HA 0.163 4.713 4.550 -0.000 0.000 0.334 357 Y C 1.308 177.230 175.900 0.037 0.000 1.080 357 Y CA 0.000 58.131 58.100 0.051 0.000 1.355 357 Y CB 0.574 39.198 38.460 0.272 0.000 1.193 357 Y HN 0.569 nan 8.280 nan 0.000 0.523 358 K N 4.995 125.076 120.400 -0.531 0.000 2.358 358 K HA 0.253 4.573 4.320 -0.000 0.000 0.197 358 K C 1.151 177.474 176.600 -0.462 0.000 1.025 358 K CA 0.478 56.541 56.287 -0.373 0.000 1.104 358 K CB 0.256 32.603 32.500 -0.256 0.000 0.855 358 K HN 1.059 nan 8.250 nan 0.000 0.531 359 G N 1.397 109.620 108.800 -0.963 0.000 2.550 359 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.277 359 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.277 359 G C 0.278 175.014 174.900 -0.274 0.000 1.190 359 G CA -0.122 44.692 45.100 -0.475 0.000 0.971 359 G HN 0.681 nan 8.290 nan 0.000 0.559 360 G N -1.868 106.854 108.800 -0.130 0.000 2.315 360 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 360 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 360 G C 0.596 175.465 174.900 -0.050 0.000 1.289 360 G CA 0.742 45.784 45.100 -0.097 0.000 0.996 360 G HN 1.879 nan 8.290 nan 0.000 0.487 361 K N -0.340 120.035 120.400 -0.042 0.000 2.283 361 K HA 0.099 4.419 4.320 -0.000 0.000 0.202 361 K C 1.068 177.660 176.600 -0.013 0.000 1.048 361 K CA 1.577 57.851 56.287 -0.022 0.000 0.948 361 K CB -0.007 32.483 32.500 -0.017 0.000 0.742 361 K HN 0.299 nan 8.250 nan 0.000 0.458 362 K N 1.202 121.593 120.400 -0.016 0.000 2.896 362 K HA 0.300 4.620 4.320 -0.000 0.000 0.210 362 K C -0.694 175.896 176.600 -0.017 0.000 1.116 362 K CA -0.388 55.894 56.287 -0.008 0.000 1.050 362 K CB 1.340 33.842 32.500 0.003 0.000 0.812 362 K HN 0.217 nan 8.250 nan 0.000 0.462 363 A N 1.240 124.056 122.820 -0.005 0.000 2.561 363 A HA 0.051 4.371 4.320 -0.000 0.000 0.234 363 A C 0.289 177.823 177.584 -0.084 0.000 1.055 363 A CA 0.076 52.138 52.037 0.041 0.000 0.756 363 A CB -0.171 18.873 19.000 0.074 0.000 0.986 363 A HN 0.431 nan 8.150 nan 0.000 0.505 364 I N 2.087 122.527 120.570 -0.217 0.000 2.471 364 I HA 0.046 4.216 4.170 -0.000 0.000 0.286 364 I C 0.801 176.629 176.117 -0.481 0.000 1.079 364 I CA 0.045 60.866 61.300 -0.798 0.000 1.398 364 I CB 0.597 37.620 38.000 -1.629 0.000 1.403 364 I HN 0.660 nan 8.210 nan 0.000 0.530 365 T N 5.631 119.960 114.554 -0.375 0.000 2.849 365 T HA 0.086 4.436 4.350 -0.000 0.000 0.289 365 T C 1.249 175.979 174.700 0.050 0.000 1.010 365 T CA 1.012 63.060 62.100 -0.087 0.000 1.161 365 T CB 0.407 69.272 68.868 -0.004 0.000 0.989 365 T HN 1.103 nan 8.240 nan 0.000 0.523 366 G N 2.450 111.334 108.800 0.140 0.000 2.179 366 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.260 366 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.260 366 G C 0.503 175.598 174.900 0.326 0.000 0.977 366 G CA -0.022 45.208 45.100 0.217 0.000 0.641 366 G HN 0.751 nan 8.290 nan 0.000 0.533 367 W N 1.793 123.074 121.300 -0.031 0.000 3.388 367 W HA 0.553 5.213 4.660 -0.000 0.000 0.324 367 W C 0.742 177.327 176.519 0.111 0.000 1.250 367 W CA -0.589 56.725 57.345 -0.051 0.000 1.809 367 W CB -0.025 29.238 29.460 -0.330 0.000 1.083 367 W HN 0.286 nan 8.180 nan 0.000 0.685 368 E N 0.378 120.752 120.200 0.289 0.000 2.452 368 E HA -0.061 4.289 4.350 -0.000 0.000 0.261 368 E C 0.556 177.229 176.600 0.120 0.000 0.987 368 E CA 0.661 57.188 56.400 0.212 0.000 0.926 368 E CB -0.249 29.522 29.700 0.118 0.000 0.934 368 E HN 0.178 nan 8.360 nan 0.000 0.452 369 N N 0.051 118.819 118.700 0.113 0.000 2.735 369 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 369 N C -0.967 174.555 175.510 0.021 0.000 1.083 369 N CA 0.746 53.767 53.050 -0.048 0.000 0.703 369 N CB -1.359 36.879 38.487 -0.414 0.000 1.005 369 N HN 0.593 nan 8.380 nan 0.000 0.550 370 T N -2.110 112.533 114.554 0.148 0.000 2.929 370 T HA 0.654 5.004 4.350 -0.000 0.000 0.284 370 T C -0.219 174.549 174.700 0.112 0.000 1.014 370 T CA -0.974 61.158 62.100 0.053 0.000 1.051 370 T CB 2.494 71.298 68.868 -0.108 0.000 1.028 370 T HN 0.166 nan 8.240 nan 0.000 0.485 371 L N 2.298 123.542 121.223 0.036 0.000 2.333 371 L HA 0.581 4.921 4.340 -0.000 0.000 0.280 371 L C -1.129 175.759 176.870 0.030 0.000 1.004 371 L CA -0.910 53.958 54.840 0.047 0.000 0.820 371 L CB 1.079 43.150 42.059 0.020 0.000 1.247 371 L HN 0.698 nan 8.230 nan 0.000 0.416 372 L N 6.114 127.404 121.223 0.110 0.000 2.275 372 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 372 L C -0.812 176.127 176.870 0.114 0.000 1.046 372 L CA -0.827 54.072 54.840 0.098 0.000 0.805 372 L CB 1.560 43.730 42.059 0.184 0.000 1.193 372 L HN 0.313 nan 8.230 nan 0.000 0.426 373 V N 4.684 124.662 119.914 0.106 0.000 2.357 373 V HA 0.290 4.410 4.120 -0.000 0.000 0.281 373 V C -2.117 174.074 176.094 0.162 0.000 1.015 373 V CA -1.598 60.778 62.300 0.127 0.000 0.827 373 V CB 1.530 33.425 31.823 0.119 0.000 1.018 373 V HN 0.585 nan 8.190 nan 0.000 0.432 374 P HA 0.146 nan 4.420 nan 0.000 0.271 374 P C -0.332 177.062 177.300 0.156 0.000 1.216 374 P CA 0.203 63.360 63.100 0.094 0.000 0.776 374 P CB 1.192 32.946 31.700 0.090 0.000 0.881 375 S N 2.301 118.105 115.700 0.173 0.000 2.449 375 S HA 0.333 4.803 4.470 -0.000 0.000 0.310 375 S C 1.157 175.840 174.600 0.139 0.000 1.096 375 S CA -0.792 57.512 58.200 0.174 0.000 1.095 375 S CB 0.058 63.357 63.200 0.164 0.000 1.007 375 S HN 0.283 nan 8.310 nan 0.000 0.474 376 L N 5.037 126.317 121.223 0.095 0.000 2.007 376 L HA 0.023 4.363 4.340 -0.000 0.000 0.205 376 L C 2.559 179.434 176.870 0.009 0.000 1.073 376 L CA 1.195 56.066 54.840 0.051 0.000 0.744 376 L CB -0.430 41.663 42.059 0.057 0.000 0.898 376 L HN 0.748 nan 8.230 nan 0.000 0.435 377 K N -0.672 119.738 120.400 0.017 0.000 2.296 377 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 377 K C 1.835 178.367 176.600 -0.112 0.000 1.048 377 K CA 0.711 56.978 56.287 -0.034 0.000 0.966 377 K CB 0.022 32.521 32.500 -0.001 0.000 0.754 377 K HN 0.121 nan 8.250 nan 0.000 0.466 378 R N 0.328 120.748 120.500 -0.132 0.000 2.290 378 R HA 0.100 4.440 4.340 -0.000 0.000 0.197 378 R C 0.764 176.944 176.300 -0.199 0.000 0.913 378 R CA 0.739 56.651 56.100 -0.313 0.000 1.040 378 R CB 0.123 30.102 30.300 -0.535 0.000 0.992 378 R HN 0.530 nan 8.270 nan 0.000 0.500 379 G N 1.841 110.596 108.800 -0.075 0.000 2.295 379 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 379 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 379 G C 0.155 175.194 174.900 0.232 0.000 1.055 379 G CA 0.654 45.743 45.100 -0.018 0.000 0.922 379 G HN 0.315 nan 8.290 nan 0.000 0.503 380 V N -3.040 117.000 119.914 0.211 0.000 3.160 380 V HA 0.880 5.000 4.120 -0.000 0.000 0.310 380 V C 0.129 176.138 176.094 -0.142 0.000 1.181 380 V CA -1.922 60.399 62.300 0.035 0.000 1.047 380 V CB 2.289 33.969 31.823 -0.238 0.000 1.068 380 V HN 0.358 nan 8.190 nan 0.000 0.441 381 I N 1.840 122.223 120.570 -0.313 0.000 2.389 381 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 381 I C -0.905 175.051 176.117 -0.269 0.000 0.999 381 I CA -0.185 60.956 61.300 -0.264 0.000 1.129 381 I CB 1.569 39.426 38.000 -0.238 0.000 1.288 381 I HN 0.537 nan 8.210 nan 0.000 0.444 382 F N 4.935 124.864 119.950 -0.035 0.000 2.384 382 F HA 0.441 4.968 4.527 -0.000 0.000 0.338 382 F C 0.775 176.485 175.800 -0.151 0.000 1.103 382 F CA -0.372 57.588 58.000 -0.067 0.000 1.157 382 F CB 0.889 39.873 39.000 -0.027 0.000 1.167 382 F HN 0.372 nan 8.300 nan 0.000 0.529 383 R N 4.075 124.563 120.500 -0.020 0.000 2.343 383 R HA 0.609 4.949 4.340 -0.000 0.000 0.320 383 R C -1.509 174.714 176.300 -0.128 0.000 0.956 383 R CA -0.427 55.533 56.100 -0.233 0.000 0.836 383 R CB 0.631 30.596 30.300 -0.559 0.000 1.151 383 R HN 0.711 nan 8.270 nan 0.000 0.450 384 I N 4.193 124.697 120.570 -0.110 0.000 2.382 384 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 384 I C -0.349 175.720 176.117 -0.080 0.000 1.002 384 I CA -0.986 60.269 61.300 -0.075 0.000 1.135 384 I CB 1.872 39.837 38.000 -0.058 0.000 1.288 384 I HN 0.395 nan 8.210 nan 0.000 0.448 385 K N 5.918 126.279 120.400 -0.065 0.000 2.218 385 K HA 0.642 4.962 4.320 -0.000 0.000 0.276 385 K C -1.244 175.288 176.600 -0.113 0.000 1.022 385 K CA 0.010 56.261 56.287 -0.060 0.000 0.946 385 K CB 0.789 33.302 32.500 0.020 0.000 1.000 385 K HN 0.422 nan 8.250 nan 0.000 0.468 386 L N 2.459 123.545 121.223 -0.229 0.000 2.301 386 L HA 0.403 4.743 4.340 -0.000 0.000 0.264 386 L C -0.064 176.384 176.870 -0.703 0.000 1.016 386 L CA -0.793 53.801 54.840 -0.410 0.000 0.821 386 L CB 1.420 43.306 42.059 -0.288 0.000 1.346 386 L HN 0.867 nan 8.230 nan 0.000 0.429 387 D N 0.012 119.875 120.400 -0.895 0.000 2.384 387 D HA 0.070 4.710 4.640 -0.000 0.000 0.244 387 D C -2.108 173.864 176.300 -0.547 0.000 1.251 387 D CA -1.212 52.301 54.000 -0.812 0.000 0.961 387 D CB 0.710 41.144 40.800 -0.609 0.000 1.116 387 D HN 0.229 nan 8.370 nan 0.000 0.484 388 P HA -0.077 nan 4.420 nan 0.000 0.222 388 P C 1.153 178.301 177.300 -0.254 0.000 1.147 388 P CA 1.770 64.696 63.100 -0.290 0.000 0.790 388 P CB -0.068 31.565 31.700 -0.112 0.000 0.780 389 T N -6.619 107.828 114.554 -0.178 0.000 3.086 389 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 389 T C 0.275 175.026 174.700 0.086 0.000 1.074 389 T CA -0.406 61.686 62.100 -0.013 0.000 0.988 389 T CB -1.114 67.754 68.868 0.000 0.000 0.988 389 T HN 0.025 nan 8.240 nan 0.000 0.530 390 Y N 0.829 121.072 120.300 -0.094 0.000 3.389 390 Y HA -0.247 4.303 4.550 -0.000 0.000 0.213 390 Y C 1.592 177.441 175.900 -0.085 0.000 1.272 390 Y CA 0.453 58.494 58.100 -0.098 0.000 1.444 390 Y CB -2.733 35.683 38.460 -0.074 0.000 1.445 390 Y HN 0.326 nan 8.280 nan 0.000 0.583 391 S N -1.950 113.737 115.700 -0.022 0.000 2.497 391 S HA 0.148 4.618 4.470 -0.000 0.000 0.218 391 S C 0.854 175.434 174.600 -0.033 0.000 1.023 391 S CA 0.868 59.060 58.200 -0.012 0.000 0.913 391 S CB 0.932 64.122 63.200 -0.017 0.000 0.800 391 S HN 0.534 nan 8.310 nan 0.000 0.505 392 T N 1.594 116.093 114.554 -0.092 0.000 2.853 392 T HA 0.437 4.787 4.350 -0.000 0.000 0.311 392 T C -0.780 173.834 174.700 -0.144 0.000 1.307 392 T CA -0.581 61.473 62.100 -0.076 0.000 1.019 392 T CB 1.503 70.351 68.868 -0.034 0.000 1.264 392 T HN 0.175 nan 8.240 nan 0.000 0.497 393 T N 1.535 116.051 114.554 -0.064 0.000 2.868 393 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 393 T C -0.987 173.731 174.700 0.029 0.000 1.028 393 T CA -0.368 61.696 62.100 -0.061 0.000 1.059 393 T CB 0.364 69.225 68.868 -0.011 0.000 0.991 393 T HN 0.438 nan 8.240 nan 0.000 0.531 394 Y N 1.365 121.643 120.300 -0.037 0.000 2.364 394 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 394 Y C 0.899 176.780 175.900 -0.032 0.000 0.975 394 Y CA -1.128 56.951 58.100 -0.034 0.000 1.089 394 Y CB 0.530 38.964 38.460 -0.043 0.000 1.192 394 Y HN 0.926 nan 8.280 nan 0.000 0.454 395 D N 0.591 121.066 120.400 0.125 0.000 3.369 395 D HA -0.239 4.401 4.640 -0.000 0.000 0.217 395 D C -0.994 175.330 176.300 0.039 0.000 1.532 395 D CA 1.060 55.090 54.000 0.051 0.000 1.126 395 D CB -0.330 40.487 40.800 0.029 0.000 0.683 395 D HN 0.462 nan 8.370 nan 0.000 0.827 396 D N -0.357 120.055 120.400 0.019 0.000 2.525 396 D HA 0.653 5.293 4.640 -0.000 0.000 0.249 396 D C -0.434 175.861 176.300 -0.008 0.000 1.072 396 D CA -0.182 53.824 54.000 0.010 0.000 1.067 396 D CB 0.679 41.489 40.800 0.017 0.000 1.282 396 D HN 0.505 nan 8.370 nan 0.000 0.587 397 A N 0.376 123.171 122.820 -0.041 0.000 2.347 397 A HA 0.441 4.761 4.320 -0.000 0.000 0.287 397 A C -0.240 177.439 177.584 0.158 0.000 1.199 397 A CA -0.435 51.566 52.037 -0.059 0.000 0.851 397 A CB -0.078 18.661 19.000 -0.436 0.000 1.118 397 A HN 0.274 nan 8.150 nan 0.000 0.525 398 V N 6.723 126.737 119.914 0.168 0.000 2.385 398 V HA 0.283 4.403 4.120 -0.000 0.000 0.269 398 V C -1.902 174.286 176.094 0.157 0.000 1.043 398 V CA -1.381 60.993 62.300 0.123 0.000 0.906 398 V CB 1.068 32.878 31.823 -0.021 0.000 0.995 398 V HN 0.825 nan 8.190 nan 0.000 0.467 399 P HA 0.370 nan 4.420 nan 0.000 0.275 399 P C -0.834 176.339 177.300 -0.212 0.000 1.227 399 P CA -0.205 62.792 63.100 -0.172 0.000 0.781 399 P CB 1.058 32.706 31.700 -0.086 0.000 0.906 400 M N 1.141 120.550 119.600 -0.319 0.000 2.618 400 M HA 0.389 4.869 4.480 -0.000 0.000 0.281 400 M C -0.212 175.854 176.300 -0.390 0.000 1.267 400 M CA -0.688 54.317 55.300 -0.491 0.000 0.845 400 M CB 1.641 33.775 32.600 -0.776 0.000 1.732 400 M HN 0.163 nan 8.290 nan 0.000 0.461 401 F N -0.788 118.994 119.950 -0.279 0.000 3.067 401 F HA -0.217 4.310 4.527 -0.000 0.000 0.279 401 F C 0.453 176.247 175.800 -0.009 0.000 0.945 401 F CA 0.185 58.012 58.000 -0.289 0.000 0.948 401 F CB -1.396 37.180 39.000 -0.705 0.000 0.898 401 F HN 0.495 nan 8.300 nan 0.000 0.746 402 K N 2.305 122.772 120.400 0.113 0.000 2.472 402 K HA 0.375 4.695 4.320 -0.000 0.000 0.280 402 K C 0.161 176.865 176.600 0.174 0.000 1.028 402 K CA 0.873 57.248 56.287 0.147 0.000 1.045 402 K CB 0.636 33.196 32.500 0.099 0.000 0.902 402 K HN 0.426 nan 8.250 nan 0.000 0.478 403 S N 2.626 118.418 115.700 0.154 0.000 2.611 403 S HA 0.357 4.827 4.470 -0.000 0.000 0.268 403 S C -1.163 173.429 174.600 -0.014 0.000 1.156 403 S CA -1.191 57.062 58.200 0.087 0.000 0.817 403 S CB 0.582 63.866 63.200 0.140 0.000 1.122 403 S HN 0.485 nan 8.310 nan 0.000 0.466 404 N N 2.324 121.003 118.700 -0.034 0.000 3.245 404 N HA 0.415 5.155 4.740 -0.000 0.000 0.296 404 N C -1.029 174.404 175.510 -0.128 0.000 1.254 404 N CA -0.085 52.921 53.050 -0.073 0.000 1.190 404 N CB -0.693 37.766 38.487 -0.047 0.000 1.460 404 N HN 0.444 nan 8.380 nan 0.000 0.538 405 N N 0.348 118.909 118.700 -0.233 0.000 2.329 405 N HA 0.335 5.075 4.740 -0.000 0.000 0.282 405 N C -0.591 174.670 175.510 -0.416 0.000 1.198 405 N CA -0.521 52.316 53.050 -0.354 0.000 0.790 405 N CB 2.077 40.230 38.487 -0.556 0.000 1.579 405 N HN 0.110 nan 8.380 nan 0.000 0.475 406 R N 1.488 121.806 120.500 -0.303 0.000 2.233 406 R HA 0.300 4.640 4.340 -0.000 0.000 0.334 406 R C -0.680 175.523 176.300 -0.163 0.000 1.037 406 R CA -0.411 55.578 56.100 -0.185 0.000 0.920 406 R CB 0.300 30.555 30.300 -0.075 0.000 1.137 406 R HN 0.462 nan 8.270 nan 0.000 0.492 407 Y N 1.671 121.976 120.300 0.007 0.000 2.402 407 Y HA 0.019 4.569 4.550 -0.000 0.000 0.333 407 Y C 1.574 177.477 175.900 0.005 0.000 1.076 407 Y CA -0.163 57.944 58.100 0.011 0.000 1.299 407 Y CB 0.878 39.346 38.460 0.013 0.000 1.197 407 Y HN 0.435 nan 8.280 nan 0.000 0.517 408 R N 0.955 121.546 120.500 0.152 0.000 2.221 408 R HA 0.174 4.513 4.340 -0.000 0.000 0.195 408 R C -0.909 175.394 176.300 0.005 0.000 0.956 408 R CA 0.793 56.922 56.100 0.049 0.000 1.064 408 R CB 0.513 30.825 30.300 0.019 0.000 1.049 408 R HN 0.735 nan 8.270 nan 0.000 0.534 409 D N -1.667 118.759 120.400 0.043 0.000 2.653 409 D HA 0.350 4.990 4.640 -0.000 0.000 0.258 409 D C -2.000 174.314 176.300 0.024 0.000 1.252 409 D CA -0.293 53.717 54.000 0.017 0.000 0.777 409 D CB 2.009 42.806 40.800 -0.005 0.000 1.339 409 D HN -0.145 nan 8.370 nan 0.000 0.422 410 V N 2.202 122.104 119.914 -0.021 0.000 2.969 410 V HA 0.785 4.905 4.120 -0.000 0.000 0.304 410 V C -1.203 174.680 176.094 -0.352 0.000 1.192 410 V CA -0.492 61.751 62.300 -0.096 0.000 0.962 410 V CB 1.652 33.425 31.823 -0.083 0.000 1.045 410 V HN 0.653 nan 8.190 nan 0.000 0.428 411 I N 3.248 123.582 120.570 -0.393 0.000 3.279 411 I HA 1.054 5.224 4.170 -0.000 0.000 0.315 411 I C -0.581 175.371 176.117 -0.276 0.000 1.187 411 I CA -0.897 59.918 61.300 -0.810 0.000 0.953 411 I CB 2.085 39.946 38.000 -0.232 0.000 1.279 411 I HN 0.865 nan 8.210 nan 0.000 0.465 412 A N 1.425 124.204 122.820 -0.068 0.000 2.384 412 A HA 0.807 5.127 4.320 -0.000 0.000 0.312 412 A C -0.194 177.447 177.584 0.095 0.000 1.113 412 A CA -0.276 51.886 52.037 0.208 0.000 0.779 412 A CB 1.446 20.699 19.000 0.422 0.000 1.307 412 A HN 1.003 nan 8.150 nan 0.000 0.436 413 S N 0.800 116.503 115.700 0.006 0.000 2.600 413 S HA 0.371 4.841 4.470 -0.000 0.000 0.265 413 S C -1.921 172.377 174.600 -0.505 0.000 1.325 413 S CA -0.577 57.324 58.200 -0.499 0.000 1.002 413 S CB 0.338 63.401 63.200 -0.228 0.000 0.921 413 S HN 0.389 nan 8.310 nan 0.000 0.554 414 P HA -0.070 nan 4.420 nan 0.000 0.216 414 P C 0.564 177.719 177.300 -0.242 0.000 1.150 414 P CA 1.209 64.041 63.100 -0.447 0.000 0.837 414 P CB -0.060 31.385 31.700 -0.423 0.000 0.786 415 D N -1.936 118.352 120.400 -0.186 0.000 2.269 415 D HA 0.019 4.658 4.640 -0.000 0.000 0.208 415 D C 1.714 177.974 176.300 -0.066 0.000 0.963 415 D CA 1.555 55.499 54.000 -0.092 0.000 0.864 415 D CB -0.585 40.189 40.800 -0.044 0.000 0.936 415 D HN 0.191 nan 8.370 nan 0.000 0.505 416 G N 1.078 109.845 108.800 -0.055 0.000 2.175 416 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 416 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 416 G C 0.787 175.770 174.900 0.138 0.000 0.982 416 G CA 0.512 45.640 45.100 0.047 0.000 0.641 416 G HN 0.454 nan 8.290 nan 0.000 0.527 417 N N -0.134 118.602 118.700 0.060 0.000 2.280 417 N HA 0.226 4.966 4.740 -0.000 0.000 0.192 417 N C 0.237 175.817 175.510 0.116 0.000 1.109 417 N CA 0.716 53.793 53.050 0.046 0.000 0.855 417 N CB 0.714 39.226 38.487 0.041 0.000 0.974 417 N HN 0.427 nan 8.380 nan 0.000 0.482 418 V N 1.641 121.624 119.914 0.115 0.000 2.588 418 V HA 0.446 4.566 4.120 -0.000 0.000 0.304 418 V C -0.304 175.819 176.094 0.049 0.000 1.042 418 V CA -0.852 61.490 62.300 0.070 0.000 0.877 418 V CB 2.300 34.120 31.823 -0.005 0.000 0.996 418 V HN 0.037 nan 8.190 nan 0.000 0.425 419 L N 4.353 125.573 121.223 -0.006 0.000 2.325 419 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 419 L C -1.304 175.416 176.870 -0.250 0.000 1.023 419 L CA -0.670 54.164 54.840 -0.009 0.000 0.811 419 L CB 1.612 43.688 42.059 0.028 0.000 1.249 419 L HN 0.535 nan 8.230 nan 0.000 0.431 420 Y N 1.524 121.854 120.300 0.050 0.000 2.364 420 Y HA 0.607 5.157 4.550 -0.000 0.000 0.340 420 Y C -0.131 175.763 175.900 -0.009 0.000 0.975 420 Y CA -0.725 57.391 58.100 0.026 0.000 1.089 420 Y CB 2.232 40.750 38.460 0.096 0.000 1.192 420 Y HN 0.150 nan 8.280 nan 0.000 0.454 421 V N 4.812 124.785 119.914 0.097 0.000 2.876 421 V HA 0.472 4.592 4.120 -0.000 0.000 0.312 421 V C -0.563 175.594 176.094 0.105 0.000 1.085 421 V CA -1.073 61.277 62.300 0.084 0.000 0.945 421 V CB 2.335 34.212 31.823 0.090 0.000 1.017 421 V HN 0.586 nan 8.190 nan 0.000 0.428 422 L N 3.249 124.542 121.223 0.116 0.000 2.331 422 L HA 0.803 5.143 4.340 -0.000 0.000 0.275 422 L C 0.175 177.119 176.870 0.123 0.000 1.022 422 L CA -0.338 54.560 54.840 0.096 0.000 0.812 422 L CB 2.222 44.322 42.059 0.068 0.000 1.257 422 L HN 0.855 nan 8.230 nan 0.000 0.435 423 T N -2.908 111.686 114.554 0.068 0.000 2.907 423 T HA 0.427 4.777 4.350 -0.000 0.000 0.292 423 T C -0.578 174.121 174.700 -0.001 0.000 1.043 423 T CA -1.046 61.063 62.100 0.015 0.000 1.003 423 T CB 2.004 70.838 68.868 -0.056 0.000 1.084 423 T HN 0.274 nan 8.240 nan 0.000 0.483 424 D N 1.452 121.842 120.400 -0.017 0.000 2.368 424 D HA 0.247 4.887 4.640 -0.000 0.000 0.240 424 D C 1.270 177.561 176.300 -0.015 0.000 1.169 424 D CA -0.148 53.851 54.000 -0.002 0.000 0.906 424 D CB 1.001 41.801 40.800 -0.000 0.000 1.187 424 D HN 0.671 nan 8.370 nan 0.000 0.435 425 T N -0.324 114.228 114.554 -0.005 0.000 2.942 425 T HA 0.264 4.614 4.350 -0.000 0.000 0.265 425 T C 0.601 175.292 174.700 -0.016 0.000 1.062 425 T CA 0.796 62.889 62.100 -0.012 0.000 1.139 425 T CB 0.225 69.089 68.868 -0.007 0.000 0.883 425 T HN 0.521 nan 8.240 nan 0.000 0.468 426 A N -0.603 122.210 122.820 -0.012 0.000 2.609 426 A HA 0.799 5.119 4.320 -0.000 0.000 0.291 426 A C -0.121 177.459 177.584 -0.007 0.000 1.096 426 A CA -0.155 51.875 52.037 -0.012 0.000 0.684 426 A CB 1.161 20.156 19.000 -0.009 0.000 1.282 426 A HN 0.715 nan 8.150 nan 0.000 0.412 427 G N 0.176 108.973 108.800 -0.006 0.000 2.359 427 G HA2 0.302 4.262 3.960 -0.000 0.000 0.303 427 G HA3 0.302 4.262 3.960 -0.000 0.000 0.303 427 G C -1.779 173.120 174.900 -0.001 0.000 1.293 427 G CA -0.833 44.272 45.100 0.008 0.000 0.964 427 G HN 0.906 nan 8.290 nan 0.000 0.531 428 N N -0.995 117.716 118.700 0.017 0.000 2.492 428 N HA 0.715 5.455 4.740 -0.000 0.000 0.289 428 N C -0.757 174.720 175.510 -0.054 0.000 1.133 428 N CA -0.272 52.765 53.050 -0.021 0.000 0.961 428 N CB 2.115 40.591 38.487 -0.019 0.000 1.186 428 N HN 0.866 nan 8.380 nan 0.000 0.493 429 V N 0.501 120.362 119.914 -0.088 0.000 3.087 429 V HA 0.238 4.358 4.120 -0.000 0.000 0.306 429 V C -1.007 175.013 176.094 -0.123 0.000 1.187 429 V CA -0.774 61.462 62.300 -0.107 0.000 0.999 429 V CB 2.441 34.200 31.823 -0.106 0.000 1.049 429 V HN 0.663 nan 8.190 nan 0.000 0.431 430 Q N 3.873 123.588 119.800 -0.141 0.000 2.286 430 Q HA 0.390 4.730 4.340 -0.000 0.000 0.257 430 Q C -0.334 175.608 176.000 -0.096 0.000 0.941 430 Q CA -0.244 55.478 55.803 -0.134 0.000 0.912 430 Q CB 0.932 29.566 28.738 -0.172 0.000 1.192 430 Q HN 0.673 nan 8.270 nan 0.000 0.410 431 K N 2.663 123.024 120.400 -0.065 0.000 2.117 431 K HA 0.080 4.400 4.320 -0.000 0.000 0.240 431 K C 0.285 176.879 176.600 -0.009 0.000 1.031 431 K CA -0.819 55.448 56.287 -0.034 0.000 0.909 431 K CB 0.485 32.969 32.500 -0.026 0.000 1.097 431 K HN 0.582 nan 8.250 nan 0.000 0.492 432 D N 1.578 121.985 120.400 0.012 0.000 2.158 432 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 432 D C 1.129 177.453 176.300 0.039 0.000 0.995 432 D CA 1.534 55.557 54.000 0.038 0.000 0.846 432 D CB -0.213 40.609 40.800 0.037 0.000 0.941 432 D HN 0.602 nan 8.370 nan 0.000 0.456 433 D N -1.434 118.979 120.400 0.021 0.000 2.349 433 D HA 0.109 4.749 4.640 -0.000 0.000 0.224 433 D C 1.546 177.858 176.300 0.020 0.000 1.029 433 D CA 0.852 54.864 54.000 0.021 0.000 0.879 433 D CB -0.023 40.784 40.800 0.011 0.000 0.906 433 D HN 0.245 nan 8.370 nan 0.000 0.528 434 G N 0.005 108.815 108.800 0.015 0.000 2.241 434 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.244 434 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.244 434 G C 0.531 175.417 174.900 -0.024 0.000 0.998 434 G CA 0.449 45.554 45.100 0.009 0.000 0.621 434 G HN 0.843 nan 8.290 nan 0.000 0.519 435 S N -0.487 115.196 115.700 -0.029 0.000 2.655 435 S HA 0.724 5.194 4.470 -0.000 0.000 0.265 435 S C 0.343 174.900 174.600 -0.072 0.000 1.240 435 S CA -0.032 58.140 58.200 -0.047 0.000 0.986 435 S CB 2.068 65.247 63.200 -0.034 0.000 0.985 435 S HN 1.130 nan 8.310 nan 0.000 0.562 436 V N 0.752 120.613 119.914 -0.088 0.000 2.539 436 V HA 0.705 4.825 4.120 -0.000 0.000 0.292 436 V C 0.466 176.514 176.094 -0.077 0.000 1.045 436 V CA -0.507 61.727 62.300 -0.110 0.000 0.945 436 V CB 1.242 32.975 31.823 -0.150 0.000 0.993 436 V HN 1.051 nan 8.190 nan 0.000 0.464 437 T N 1.882 116.392 114.554 -0.074 0.000 2.903 437 T HA 0.418 4.768 4.350 -0.000 0.000 0.299 437 T C 0.151 174.820 174.700 -0.052 0.000 1.093 437 T CA -0.549 61.519 62.100 -0.054 0.000 1.002 437 T CB 1.362 70.204 68.868 -0.044 0.000 1.127 437 T HN 0.875 nan 8.240 nan 0.000 0.488 438 N N 0.944 119.621 118.700 -0.038 0.000 2.200 438 N HA 0.147 4.887 4.740 -0.000 0.000 0.224 438 N C -0.319 175.173 175.510 -0.029 0.000 1.179 438 N CA -0.348 52.684 53.050 -0.031 0.000 0.877 438 N CB 0.388 38.864 38.487 -0.019 0.000 1.072 438 N HN 0.378 nan 8.380 nan 0.000 0.519 439 T N 2.207 116.742 114.554 -0.031 0.000 2.794 439 T HA 0.345 4.695 4.350 -0.000 0.000 0.304 439 T C 0.087 174.765 174.700 -0.036 0.000 0.973 439 T CA -0.421 61.662 62.100 -0.029 0.000 0.972 439 T CB 0.381 69.235 68.868 -0.023 0.000 0.952 439 T HN 0.128 nan 8.240 nan 0.000 0.509 440 L N 2.972 124.171 121.223 -0.040 0.000 2.292 440 L HA 0.371 4.711 4.340 -0.000 0.000 0.284 440 L C 1.874 178.718 176.870 -0.044 0.000 1.065 440 L CA -0.598 54.210 54.840 -0.053 0.000 0.806 440 L CB 1.118 43.140 42.059 -0.062 0.000 1.175 440 L HN 0.634 nan 8.230 nan 0.000 0.431 441 E N 2.633 122.805 120.200 -0.047 0.000 2.077 441 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 441 E C -0.051 176.533 176.600 -0.027 0.000 0.989 441 E CA 1.271 57.654 56.400 -0.028 0.000 0.800 441 E CB 0.265 29.956 29.700 -0.015 0.000 0.746 441 E HN 0.704 nan 8.360 nan 0.000 0.452 442 N N 1.270 119.945 118.700 -0.042 0.000 2.790 442 N HA 0.240 4.980 4.740 -0.000 0.000 0.256 442 N C -2.770 172.715 175.510 -0.043 0.000 1.409 442 N CA -1.327 51.702 53.050 -0.036 0.000 0.799 442 N CB 1.815 40.285 38.487 -0.029 0.000 1.170 442 N HN 0.014 nan 8.380 nan 0.000 0.507 443 P HA 0.122 nan 4.420 nan 0.000 0.267 443 P C 0.766 178.052 177.300 -0.024 0.000 1.209 443 P CA 0.371 63.451 63.100 -0.033 0.000 0.763 443 P CB 0.605 32.289 31.700 -0.027 0.000 0.816 444 G N 2.334 111.122 108.800 -0.020 0.000 2.372 444 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.297 444 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.297 444 G C -0.015 174.880 174.900 -0.008 0.000 1.005 444 G CA -0.075 45.020 45.100 -0.010 0.000 1.173 444 G HN 0.517 nan 8.290 nan 0.000 0.511 445 S N -0.941 114.755 115.700 -0.006 0.000 2.621 445 S HA 0.741 5.211 4.470 -0.000 0.000 0.302 445 S C -0.255 174.351 174.600 0.010 0.000 1.093 445 S CA -0.776 57.420 58.200 -0.006 0.000 1.017 445 S CB 2.102 65.291 63.200 -0.019 0.000 1.077 445 S HN 0.939 nan 8.310 nan 0.000 0.517 446 L N 2.817 124.043 121.223 0.006 0.000 2.294 446 L HA 0.629 4.969 4.340 -0.000 0.000 0.283 446 L C -1.424 175.442 176.870 -0.008 0.000 1.015 446 L CA -0.095 54.762 54.840 0.028 0.000 0.831 446 L CB -0.032 42.052 42.059 0.042 0.000 1.217 446 L HN 0.577 nan 8.230 nan 0.000 0.420 447 I N 4.407 124.942 120.570 -0.058 0.000 2.474 447 I HA 0.455 4.625 4.170 -0.000 0.000 0.294 447 I C -0.405 175.488 176.117 -0.374 0.000 1.005 447 I CA -0.819 60.329 61.300 -0.253 0.000 1.113 447 I CB 1.915 39.680 38.000 -0.392 0.000 1.289 447 I HN 0.541 nan 8.210 nan 0.000 0.436 448 K N 5.836 125.959 120.400 -0.461 0.000 2.235 448 K HA 0.554 4.874 4.320 -0.000 0.000 0.266 448 K C -1.729 174.504 176.600 -0.610 0.000 0.980 448 K CA -0.365 55.597 56.287 -0.542 0.000 0.849 448 K CB 0.992 33.292 32.500 -0.333 0.000 1.098 448 K HN 0.400 nan 8.250 nan 0.000 0.445 449 F N 2.394 122.180 119.950 -0.274 0.000 2.427 449 F HA 0.268 4.795 4.527 -0.000 0.000 0.348 449 F C -0.076 175.812 175.800 0.146 0.000 1.125 449 F CA -0.770 57.172 58.000 -0.096 0.000 0.989 449 F CB 2.268 41.016 39.000 -0.420 0.000 1.165 449 F HN 0.330 nan 8.300 nan 0.000 0.442 450 T N 3.174 117.958 114.554 0.382 0.000 2.758 450 T HA 0.155 4.505 4.350 -0.000 0.000 0.285 450 T C -0.782 174.054 174.700 0.226 0.000 0.981 450 T CA -0.443 61.816 62.100 0.266 0.000 0.965 450 T CB 0.322 69.255 68.868 0.108 0.000 0.927 450 T HN 0.311 nan 8.240 nan 0.000 0.448 451 Y N 4.047 124.269 120.300 -0.130 0.000 2.620 451 Y HA 0.126 4.676 4.550 -0.000 0.000 0.330 451 Y C 0.975 176.681 175.900 -0.324 0.000 1.186 451 Y CA -0.075 57.645 58.100 -0.633 0.000 1.467 451 Y CB 0.318 38.387 38.460 -0.653 0.000 1.262 451 Y HN 0.531 nan 8.280 nan 0.000 0.550 452 K N 0.000 119.990 120.400 -0.683 0.000 2.780 452 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 452 K CA 0.000 56.026 56.287 -0.435 0.000 0.838 452 K CB 0.000 32.283 32.500 -0.362 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543