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 1qbi_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVPLTPSQFA KAKSENFDKK VILSNLNKPH ALLWGPDNQI WLTERATGKI DATA SEQUENCE LRVNPESGSV KTVFQVPEIV NDADGQNGLL GFAFHPDFKN NPYIYISGTF DATA SEQUENCE KNPKXXXXXX 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 YNYNXXXXXX XXXXCWPTVA 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 0.000 176.441 176.300 0.235 0.000 2.045 1 D CA 0.000 54.124 54.000 0.207 0.000 0.868 1 D CB 0.000 40.930 40.800 0.217 0.000 0.688 2 V N 1.866 121.831 119.914 0.084 0.000 2.509 2 V HA 0.416 4.535 4.120 -0.000 0.000 0.284 2 V C -1.956 173.893 176.094 -0.408 0.000 1.047 2 V CA -1.237 61.024 62.300 -0.065 0.000 0.952 2 V CB 1.161 32.949 31.823 -0.059 0.000 0.988 2 V HN 0.410 nan 8.190 nan 0.000 0.469 3 P HA 0.173 nan 4.420 nan 0.000 0.269 3 P C -0.372 176.539 177.300 -0.649 0.000 1.209 3 P CA -0.068 62.277 63.100 -1.259 0.000 0.776 3 P CB 0.422 31.814 31.700 -0.513 0.000 0.876 4 L N 1.454 122.298 121.223 -0.631 0.000 2.453 4 L HA 0.285 4.625 4.340 -0.000 0.000 0.261 4 L C 1.459 178.223 176.870 -0.176 0.000 1.179 4 L CA -0.352 54.224 54.840 -0.441 0.000 0.813 4 L CB 0.211 41.738 42.059 -0.887 0.000 1.110 4 L HN 0.438 nan 8.230 nan 0.000 0.466 5 T N -1.992 112.494 114.554 -0.113 0.000 2.847 5 T HA 0.250 4.600 4.350 -0.000 0.000 0.279 5 T C -1.946 172.859 174.700 0.175 0.000 0.984 5 T CA -1.713 60.415 62.100 0.047 0.000 0.988 5 T CB 1.217 70.092 68.868 0.011 0.000 1.040 5 T HN 0.338 nan 8.240 nan 0.000 0.528 6 P HA -0.085 nan 4.420 nan 0.000 0.216 6 P C 1.848 179.256 177.300 0.180 0.000 1.150 6 P CA 1.024 64.269 63.100 0.241 0.000 0.837 6 P CB -0.090 31.697 31.700 0.144 0.000 0.786 7 S N -1.048 114.710 115.700 0.098 0.000 2.402 7 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 7 S C 1.951 176.572 174.600 0.034 0.000 1.021 7 S CA 1.173 59.408 58.200 0.058 0.000 0.974 7 S CB -0.652 62.566 63.200 0.030 0.000 0.800 7 S HN 0.156 nan 8.310 nan 0.000 0.484 8 Q N -0.784 119.007 119.800 -0.015 0.000 2.123 8 Q HA 0.042 4.382 4.340 -0.000 0.000 0.199 8 Q C 1.732 177.672 176.000 -0.100 0.000 0.966 8 Q CA 1.405 57.148 55.803 -0.101 0.000 0.845 8 Q CB -0.207 28.405 28.738 -0.209 0.000 0.907 8 Q HN 0.628 nan 8.270 nan 0.000 0.439 9 F N 0.486 120.458 119.950 0.038 0.000 2.113 9 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 9 F C 2.427 178.234 175.800 0.012 0.000 1.103 9 F CA 0.729 58.748 58.000 0.032 0.000 1.248 9 F CB -0.244 38.790 39.000 0.057 0.000 0.999 9 F HN 0.085 nan 8.300 nan 0.000 0.475 10 A N 0.841 123.785 122.820 0.207 0.000 1.940 10 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 10 A C 2.080 179.711 177.584 0.077 0.000 1.176 10 A CA 2.085 54.195 52.037 0.121 0.000 0.631 10 A CB -0.814 18.241 19.000 0.092 0.000 0.814 10 A HN 0.523 nan 8.150 nan 0.000 0.446 11 K N -0.486 119.946 120.400 0.052 0.000 2.459 11 K HA 0.358 4.678 4.320 -0.000 0.000 0.193 11 K C 0.724 177.330 176.600 0.011 0.000 1.030 11 K CA 0.721 57.024 56.287 0.026 0.000 1.026 11 K CB -0.190 32.316 32.500 0.011 0.000 0.809 11 K HN 0.224 nan 8.250 nan 0.000 0.504 12 A N 2.428 125.254 122.820 0.009 0.000 3.063 12 A HA 0.127 4.447 4.320 -0.000 0.000 0.263 12 A C 0.452 178.006 177.584 -0.051 0.000 1.736 12 A CA -0.487 51.526 52.037 -0.039 0.000 1.408 12 A CB -0.084 18.882 19.000 -0.056 0.000 1.108 12 A HN 0.153 nan 8.150 nan 0.000 0.621 13 K N 0.318 120.707 120.400 -0.019 0.000 2.393 13 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 13 K C 0.382 176.983 176.600 0.002 0.000 1.026 13 K CA 0.358 56.652 56.287 0.013 0.000 1.064 13 K CB 0.090 32.621 32.500 0.051 0.000 0.833 13 K HN 0.562 nan 8.250 nan 0.000 0.521 14 S N 2.249 117.911 115.700 -0.063 0.000 3.628 14 S HA -0.094 4.376 4.470 -0.000 0.000 0.373 14 S C 0.608 175.319 174.600 0.186 0.000 0.968 14 S CA 0.405 58.598 58.200 -0.013 0.000 1.215 14 S CB -0.954 62.003 63.200 -0.404 0.000 0.912 14 S HN 0.333 nan 8.310 nan 0.000 0.495 15 E N 0.988 121.262 120.200 0.124 0.000 2.515 15 E HA -0.101 4.249 4.350 -0.000 0.000 0.201 15 E C 1.381 178.032 176.600 0.085 0.000 1.071 15 E CA 0.564 57.031 56.400 0.111 0.000 0.880 15 E CB -0.303 29.432 29.700 0.058 0.000 0.828 15 E HN 0.947 nan 8.360 nan 0.000 0.540 16 N N -0.163 118.609 118.700 0.119 0.000 2.270 16 N HA -0.010 4.730 4.740 -0.000 0.000 0.198 16 N C -0.321 175.029 175.510 -0.267 0.000 1.117 16 N CA 0.024 53.011 53.050 -0.106 0.000 0.845 16 N CB -0.113 38.308 38.487 -0.110 0.000 0.980 16 N HN -0.068 nan 8.380 nan 0.000 0.486 17 F N 0.371 120.388 119.950 0.111 0.000 2.551 17 F HA 0.373 4.900 4.527 -0.000 0.000 0.316 17 F C -0.096 175.820 175.800 0.192 0.000 1.089 17 F CA -1.186 56.937 58.000 0.206 0.000 0.915 17 F CB 1.589 40.854 39.000 0.443 0.000 1.186 17 F HN -0.222 nan 8.300 nan 0.000 0.456 18 D N 2.166 122.753 120.400 0.311 0.000 2.225 18 D HA 0.148 4.788 4.640 -0.000 0.000 0.248 18 D C -0.482 175.960 176.300 0.237 0.000 1.096 18 D CA -0.302 53.825 54.000 0.211 0.000 0.863 18 D CB 1.904 42.762 40.800 0.096 0.000 1.156 18 D HN 0.402 nan 8.370 nan 0.000 0.450 19 K N 2.244 122.752 120.400 0.180 0.000 2.213 19 K HA 0.289 4.609 4.320 -0.000 0.000 0.270 19 K C -0.741 175.807 176.600 -0.087 0.000 1.002 19 K CA -0.642 55.646 56.287 0.002 0.000 0.868 19 K CB 1.033 33.607 32.500 0.124 0.000 1.093 19 K HN 0.227 nan 8.250 nan 0.000 0.454 20 K N 3.978 124.258 120.400 -0.200 0.000 2.545 20 K HA 0.219 4.539 4.320 -0.000 0.000 0.252 20 K C -1.394 175.112 176.600 -0.157 0.000 0.948 20 K CA -0.743 55.471 56.287 -0.122 0.000 0.827 20 K CB 1.702 34.163 32.500 -0.066 0.000 1.128 20 K HN 0.331 nan 8.250 nan 0.000 0.429 21 V N 7.066 126.917 119.914 -0.106 0.000 2.405 21 V HA 0.096 4.216 4.120 -0.000 0.000 0.264 21 V C 1.351 177.417 176.094 -0.047 0.000 1.048 21 V CA 0.004 62.252 62.300 -0.087 0.000 0.966 21 V CB 0.564 32.352 31.823 -0.057 0.000 1.015 21 V HN 0.841 nan 8.190 nan 0.000 0.477 22 I N 4.467 125.017 120.570 -0.033 0.000 2.339 22 I HA 0.075 4.245 4.170 -0.000 0.000 0.245 22 I C 0.539 176.648 176.117 -0.013 0.000 1.096 22 I CA 1.252 62.548 61.300 -0.006 0.000 1.408 22 I CB 0.168 38.187 38.000 0.031 0.000 1.092 22 I HN 0.384 nan 8.210 nan 0.000 0.423 23 L N -0.950 120.264 121.223 -0.016 0.000 2.424 23 L HA 0.454 4.794 4.340 -0.000 0.000 0.258 23 L C -0.921 175.938 176.870 -0.019 0.000 0.995 23 L CA -0.364 54.465 54.840 -0.019 0.000 0.821 23 L CB 2.407 44.454 42.059 -0.021 0.000 1.383 23 L HN -0.079 nan 8.230 nan 0.000 0.410 24 S N 0.198 115.886 115.700 -0.020 0.000 2.661 24 S HA 0.409 4.879 4.470 -0.000 0.000 0.285 24 S C -0.172 174.416 174.600 -0.020 0.000 1.138 24 S CA -0.540 57.648 58.200 -0.019 0.000 0.855 24 S CB 1.735 64.923 63.200 -0.019 0.000 1.136 24 S HN 0.739 nan 8.310 nan 0.000 0.484 25 N N 0.274 118.962 118.700 -0.019 0.000 2.747 25 N HA -0.156 4.584 4.740 -0.000 0.000 0.249 25 N C -0.671 174.826 175.510 -0.021 0.000 1.107 25 N CA 0.440 53.478 53.050 -0.020 0.000 0.707 25 N CB -1.730 36.745 38.487 -0.020 0.000 1.054 25 N HN 0.573 nan 8.380 nan 0.000 0.555 26 L N 0.067 121.279 121.223 -0.019 0.000 2.473 26 L HA 0.088 4.428 4.340 -0.000 0.000 0.268 26 L C 1.259 178.118 176.870 -0.018 0.000 1.215 26 L CA 0.127 54.954 54.840 -0.020 0.000 0.823 26 L CB 0.221 42.271 42.059 -0.015 0.000 1.099 26 L HN 0.291 nan 8.230 nan 0.000 0.483 27 N N 1.776 120.463 118.700 -0.022 0.000 2.645 27 N HA 0.108 4.848 4.740 -0.000 0.000 0.233 27 N C -0.839 174.663 175.510 -0.014 0.000 1.058 27 N CA -0.410 52.627 53.050 -0.022 0.000 0.942 27 N CB 0.036 38.504 38.487 -0.032 0.000 1.210 27 N HN 0.438 nan 8.380 nan 0.000 0.512 28 K N 0.853 121.253 120.400 -0.001 0.000 3.419 28 K HA -0.115 4.205 4.320 -0.000 0.000 0.272 28 K C -2.535 174.093 176.600 0.046 0.000 0.973 28 K CA 0.017 56.316 56.287 0.021 0.000 0.749 28 K CB -1.190 31.315 32.500 0.007 0.000 1.403 28 K HN 0.544 nan 8.250 nan 0.000 0.456 29 P HA -0.064 nan 4.420 nan 0.000 0.268 29 P C -0.121 177.252 177.300 0.121 0.000 1.204 29 P CA 0.637 63.772 63.100 0.059 0.000 0.768 29 P CB 1.001 32.723 31.700 0.036 0.000 0.842 30 H N 2.794 121.873 119.070 0.016 0.000 2.179 30 H HA 0.507 5.063 4.556 -0.000 0.000 0.246 30 H C -0.224 175.149 175.328 0.074 0.000 0.904 30 H CA 0.584 56.654 56.048 0.037 0.000 1.113 30 H CB 0.586 30.362 29.762 0.022 0.000 1.396 30 H HN 0.507 nan 8.280 nan 0.000 0.484 31 A N 1.628 124.531 122.820 0.138 0.000 2.365 31 A HA 0.617 4.937 4.320 -0.000 0.000 0.318 31 A C -1.231 176.501 177.584 0.247 0.000 1.091 31 A CA -0.662 51.469 52.037 0.158 0.000 0.763 31 A CB 0.854 20.039 19.000 0.308 0.000 1.248 31 A HN 0.464 nan 8.150 nan 0.000 0.442 32 L N 0.254 121.609 121.223 0.220 0.000 2.388 32 L HA 0.969 5.309 4.340 -0.000 0.000 0.264 32 L C -1.675 175.344 176.870 0.249 0.000 0.998 32 L CA -0.883 54.113 54.840 0.261 0.000 0.817 32 L CB 1.830 43.990 42.059 0.170 0.000 1.338 32 L HN 0.600 nan 8.230 nan 0.000 0.414 33 L N 1.795 123.197 121.223 0.297 0.000 2.409 33 L HA 0.407 4.747 4.340 -0.000 0.000 0.262 33 L C -1.111 175.921 176.870 0.271 0.000 0.992 33 L CA -0.421 54.560 54.840 0.235 0.000 0.817 33 L CB 2.717 44.820 42.059 0.072 0.000 1.350 33 L HN 0.737 nan 8.230 nan 0.000 0.411 34 W N 2.999 124.346 121.300 0.078 0.000 2.485 34 W HA 0.343 5.003 4.660 0.000 0.000 0.315 34 W C 0.224 176.682 176.519 -0.101 0.000 1.304 34 W CA -0.310 57.044 57.345 0.015 0.000 1.345 34 W CB 1.154 30.624 29.460 0.016 0.000 1.368 34 W HN 0.611 nan 8.180 nan 0.000 0.497 35 G N 6.452 114.984 108.800 -0.446 0.000 2.569 35 G HA2 0.131 4.091 3.960 -0.000 0.000 0.249 35 G HA3 0.131 4.091 3.960 -0.000 0.000 0.249 35 G C -1.842 172.598 174.900 -0.766 0.000 1.216 35 G CA -0.900 43.715 45.100 -0.808 0.000 0.845 35 G HN 0.340 nan 8.290 nan 0.000 0.568 36 P HA -0.073 nan 4.420 nan 0.000 0.219 36 P C 0.953 178.050 177.300 -0.338 0.000 1.146 36 P CA 1.383 64.045 63.100 -0.730 0.000 0.808 36 P CB 0.195 31.236 31.700 -1.098 0.000 0.779 37 D N -2.702 117.519 120.400 -0.299 0.000 2.325 37 D HA -0.008 4.632 4.640 -0.000 0.000 0.225 37 D C 0.202 176.424 176.300 -0.130 0.000 1.096 37 D CA -0.405 53.532 54.000 -0.105 0.000 0.844 37 D CB -1.168 39.637 40.800 0.009 0.000 0.925 37 D HN -0.057 nan 8.370 nan 0.000 0.513 38 N N 0.236 118.779 118.700 -0.260 0.000 2.782 38 N HA -0.146 4.594 4.740 -0.000 0.000 0.251 38 N C -0.695 174.371 175.510 -0.740 0.000 1.101 38 N CA 0.743 53.542 53.050 -0.419 0.000 0.764 38 N CB -0.782 37.747 38.487 0.071 0.000 1.122 38 N HN 0.433 nan 8.380 nan 0.000 0.561 39 Q N 0.097 119.553 119.800 -0.574 0.000 2.240 39 Q HA 0.487 4.827 4.340 -0.000 0.000 0.260 39 Q C 0.731 176.431 176.000 -0.501 0.000 1.018 39 Q CA -0.590 54.927 55.803 -0.476 0.000 0.898 39 Q CB 1.394 29.979 28.738 -0.254 0.000 1.301 39 Q HN 0.119 nan 8.270 nan 0.000 0.469 40 I N 1.149 121.468 120.570 -0.417 0.000 2.371 40 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 40 I C -0.513 175.627 176.117 0.039 0.000 1.028 40 I CA -0.309 60.851 61.300 -0.233 0.000 1.345 40 I CB -0.080 37.733 38.000 -0.312 0.000 1.407 40 I HN 0.411 nan 8.210 nan 0.000 0.501 41 W N 7.994 129.280 121.300 -0.022 0.000 2.529 41 W HA 0.641 5.301 4.660 -0.000 0.000 0.321 41 W C -0.490 176.157 176.519 0.214 0.000 1.047 41 W CA -0.766 56.666 57.345 0.144 0.000 1.216 41 W CB 1.274 30.974 29.460 0.399 0.000 1.357 41 W HN 0.236 nan 8.180 nan 0.000 0.489 42 L N 0.398 121.767 121.223 0.243 0.000 2.424 42 L HA 0.949 5.289 4.340 -0.000 0.000 0.258 42 L C -0.108 176.704 176.870 -0.098 0.000 0.995 42 L CA -0.919 53.993 54.840 0.121 0.000 0.821 42 L CB 1.618 43.724 42.059 0.080 0.000 1.383 42 L HN 0.302 nan 8.230 nan 0.000 0.410 43 T N -2.139 112.336 114.554 -0.131 0.000 2.925 43 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 43 T C -0.407 174.261 174.700 -0.053 0.000 1.021 43 T CA -0.616 61.370 62.100 -0.191 0.000 1.042 43 T CB 1.544 70.273 68.868 -0.233 0.000 1.037 43 T HN 0.744 nan 8.240 nan 0.000 0.481 44 E N 1.132 121.287 120.200 -0.075 0.000 2.092 44 E HA 0.252 4.602 4.350 -0.000 0.000 0.271 44 E C 0.909 177.473 176.600 -0.061 0.000 0.919 44 E CA -0.627 55.747 56.400 -0.044 0.000 0.760 44 E CB 1.828 31.495 29.700 -0.056 0.000 1.106 44 E HN 0.703 nan 8.360 nan 0.000 0.408 45 R N 3.068 123.539 120.500 -0.047 0.000 2.081 45 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 45 R C 1.759 177.994 176.300 -0.109 0.000 1.131 45 R CA 1.887 57.916 56.100 -0.119 0.000 0.960 45 R CB -0.008 30.183 30.300 -0.182 0.000 0.856 45 R HN 0.557 nan 8.270 nan 0.000 0.436 46 A N -0.222 122.552 122.820 -0.076 0.000 1.897 46 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 46 A C 2.139 179.679 177.584 -0.074 0.000 1.181 46 A CA 1.741 53.736 52.037 -0.070 0.000 0.620 46 A CB -0.586 18.385 19.000 -0.049 0.000 0.821 46 A HN 0.612 nan 8.150 nan 0.000 0.443 47 T N -5.004 109.506 114.554 -0.074 0.000 3.051 47 T HA 0.386 4.736 4.350 -0.000 0.000 0.255 47 T C 1.479 176.122 174.700 -0.094 0.000 1.085 47 T CA 1.190 63.243 62.100 -0.078 0.000 1.109 47 T CB 0.067 68.890 68.868 -0.075 0.000 0.921 47 T HN 1.692 nan 8.240 nan 0.000 0.488 48 G N 1.651 110.391 108.800 -0.100 0.000 2.143 48 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.249 48 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.249 48 G C -0.068 174.759 174.900 -0.123 0.000 0.981 48 G CA 0.127 45.167 45.100 -0.102 0.000 0.665 48 G HN 0.671 nan 8.290 nan 0.000 0.528 49 K N -0.065 120.261 120.400 -0.123 0.000 2.298 49 K HA 0.537 4.857 4.320 -0.000 0.000 0.280 49 K C 0.323 176.842 176.600 -0.135 0.000 1.032 49 K CA -0.191 56.018 56.287 -0.131 0.000 0.958 49 K CB 1.031 33.464 32.500 -0.112 0.000 0.978 49 K HN 0.260 nan 8.250 nan 0.000 0.472 50 I N 5.034 125.538 120.570 -0.110 0.000 2.328 50 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 50 I C -0.422 175.628 176.117 -0.112 0.000 1.012 50 I CA -0.502 60.721 61.300 -0.127 0.000 1.195 50 I CB 0.643 38.624 38.000 -0.030 0.000 1.350 50 I HN 0.305 nan 8.210 nan 0.000 0.464 51 L N 6.505 127.644 121.223 -0.141 0.000 2.309 51 L HA 0.562 4.902 4.340 -0.000 0.000 0.282 51 L C 0.129 176.827 176.870 -0.287 0.000 1.036 51 L CA -0.652 54.081 54.840 -0.178 0.000 0.806 51 L CB 1.540 43.522 42.059 -0.128 0.000 1.220 51 L HN 0.553 nan 8.230 nan 0.000 0.429 52 R N 2.193 122.436 120.500 -0.428 0.000 2.343 52 R HA 0.647 4.987 4.340 -0.000 0.000 0.320 52 R C -1.566 174.517 176.300 -0.362 0.000 0.956 52 R CA -0.498 55.228 56.100 -0.624 0.000 0.836 52 R CB 1.629 31.332 30.300 -0.996 0.000 1.151 52 R HN 0.435 nan 8.270 nan 0.000 0.450 53 V N 4.593 124.329 119.914 -0.296 0.000 2.495 53 V HA 0.239 4.359 4.120 -0.000 0.000 0.298 53 V C -0.185 175.784 176.094 -0.208 0.000 1.031 53 V CA -1.064 61.114 62.300 -0.203 0.000 0.871 53 V CB 1.667 33.404 31.823 -0.143 0.000 0.988 53 V HN 0.726 nan 8.190 nan 0.000 0.432 54 N N 6.968 125.574 118.700 -0.156 0.000 2.406 54 N HA 0.221 4.960 4.740 -0.000 0.000 0.251 54 N C -1.540 173.920 175.510 -0.083 0.000 1.069 54 N CA -1.649 51.324 53.050 -0.128 0.000 0.947 54 N CB 2.187 40.619 38.487 -0.092 0.000 1.111 54 N HN 0.330 nan 8.380 nan 0.000 0.497 55 P HA -0.079 nan 4.420 nan 0.000 0.218 55 P C 0.444 177.785 177.300 0.069 0.000 1.149 55 P CA 1.186 64.299 63.100 0.022 0.000 0.817 55 P CB 0.651 32.394 31.700 0.072 0.000 0.785 56 E N 0.349 120.578 120.200 0.048 0.000 2.072 56 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 56 E C 2.193 178.806 176.600 0.023 0.000 0.982 56 E CA 1.844 58.273 56.400 0.048 0.000 0.803 56 E CB -0.546 29.180 29.700 0.044 0.000 0.755 56 E HN 0.369 nan 8.360 nan 0.000 0.453 57 S N -1.989 113.713 115.700 0.003 0.000 2.502 57 S HA 0.273 4.743 4.470 -0.000 0.000 0.215 57 S C 1.758 176.349 174.600 -0.015 0.000 1.009 57 S CA 0.265 58.461 58.200 -0.007 0.000 0.908 57 S CB 0.647 63.838 63.200 -0.015 0.000 0.801 57 S HN 0.327 nan 8.310 nan 0.000 0.505 58 G N 1.353 110.141 108.800 -0.020 0.000 2.168 58 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 58 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 58 G C 0.129 175.001 174.900 -0.046 0.000 0.977 58 G CA 0.255 45.338 45.100 -0.028 0.000 0.659 58 G HN 0.694 nan 8.290 nan 0.000 0.533 59 S N -0.298 115.372 115.700 -0.050 0.000 2.546 59 S HA 0.413 4.883 4.470 -0.000 0.000 0.290 59 S C 0.514 175.063 174.600 -0.085 0.000 1.290 59 S CA 0.285 58.449 58.200 -0.060 0.000 1.069 59 S CB 1.774 64.940 63.200 -0.056 0.000 0.846 59 S HN 0.835 nan 8.310 nan 0.000 0.495 60 V N 3.863 123.726 119.914 -0.085 0.000 2.680 60 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 60 V C -0.059 175.969 176.094 -0.111 0.000 1.052 60 V CA -0.842 61.393 62.300 -0.107 0.000 0.908 60 V CB 1.869 33.639 31.823 -0.090 0.000 1.001 60 V HN 0.784 nan 8.190 nan 0.000 0.431 61 K N 1.510 121.822 120.400 -0.147 0.000 2.443 61 K HA 0.517 4.837 4.320 -0.000 0.000 0.252 61 K C -0.680 175.831 176.600 -0.148 0.000 0.933 61 K CA -0.449 55.759 56.287 -0.133 0.000 0.792 61 K CB 1.953 34.372 32.500 -0.135 0.000 1.185 61 K HN 0.738 nan 8.250 nan 0.000 0.425 62 T N 3.458 117.950 114.554 -0.103 0.000 2.848 62 T HA 0.050 4.400 4.350 -0.000 0.000 0.283 62 T C 1.411 176.075 174.700 -0.060 0.000 0.919 62 T CA -0.404 61.640 62.100 -0.093 0.000 1.071 62 T CB 0.595 69.416 68.868 -0.079 0.000 0.912 62 T HN 0.393 nan 8.240 nan 0.000 0.570 63 V N 2.903 122.771 119.914 -0.076 0.000 2.343 63 V HA 0.052 4.172 4.120 -0.000 0.000 0.247 63 V C 0.462 176.677 176.094 0.203 0.000 1.051 63 V CA 1.373 63.681 62.300 0.013 0.000 1.036 63 V CB -0.459 31.317 31.823 -0.079 0.000 0.654 63 V HN 0.789 nan 8.190 nan 0.000 0.451 64 F N -0.950 118.971 119.950 -0.048 0.000 2.688 64 F HA 0.516 5.043 4.527 -0.000 0.000 0.308 64 F C -0.861 174.890 175.800 -0.083 0.000 1.117 64 F CA -1.224 56.742 58.000 -0.057 0.000 0.976 64 F CB 1.688 40.643 39.000 -0.075 0.000 1.291 64 F HN -0.101 nan 8.300 nan 0.000 0.439 65 Q N 4.256 123.536 119.800 -0.868 0.000 2.327 65 Q HA 0.606 4.946 4.340 -0.000 0.000 0.270 65 Q C -1.605 173.859 176.000 -0.894 0.000 1.022 65 Q CA -0.813 54.620 55.803 -0.616 0.000 0.773 65 Q CB 1.829 30.353 28.738 -0.358 0.000 1.251 65 Q HN 0.591 nan 8.270 nan 0.000 0.457 66 V N 7.031 126.684 119.914 -0.435 0.000 2.450 66 V HA 0.134 4.254 4.120 -0.000 0.000 0.281 66 V C -1.986 174.096 176.094 -0.021 0.000 1.019 66 V CA -0.944 61.289 62.300 -0.112 0.000 1.062 66 V CB 0.072 32.017 31.823 0.204 0.000 0.979 66 V HN 0.765 nan 8.190 nan 0.000 0.477 67 P HA 0.153 nan 4.420 nan 0.000 0.269 67 P C 0.377 177.805 177.300 0.213 0.000 1.209 67 P CA -0.138 62.999 63.100 0.061 0.000 0.776 67 P CB 0.270 32.011 31.700 0.070 0.000 0.876 68 E N -0.932 119.358 120.200 0.149 0.000 2.971 68 E HA -0.174 4.176 4.350 -0.000 0.000 0.278 68 E C -0.044 176.704 176.600 0.248 0.000 1.009 68 E CA 0.067 56.589 56.400 0.204 0.000 0.862 68 E CB -1.167 28.679 29.700 0.242 0.000 1.436 68 E HN 0.384 nan 8.360 nan 0.000 0.434 69 I N 1.690 122.314 120.570 0.090 0.000 2.683 69 I HA -0.020 4.150 4.170 -0.000 0.000 0.286 69 I C 0.815 176.853 176.117 -0.131 0.000 1.175 69 I CA 0.577 61.758 61.300 -0.199 0.000 1.429 69 I CB 0.664 38.550 38.000 -0.189 0.000 1.371 69 I HN -0.160 nan 8.210 nan 0.000 0.569 70 V N 8.016 127.818 119.914 -0.187 0.000 2.394 70 V HA 0.367 4.487 4.120 -0.000 0.000 0.282 70 V C 0.307 176.339 176.094 -0.105 0.000 1.031 70 V CA -0.662 61.582 62.300 -0.094 0.000 0.881 70 V CB 1.532 33.327 31.823 -0.047 0.000 0.982 70 V HN 0.775 nan 8.190 nan 0.000 0.451 71 N N 3.217 121.875 118.700 -0.069 0.000 2.260 71 N HA 0.294 5.034 4.740 -0.000 0.000 0.293 71 N C -1.732 173.757 175.510 -0.034 0.000 1.058 71 N CA -0.517 52.496 53.050 -0.062 0.000 0.824 71 N CB 2.730 41.174 38.487 -0.071 0.000 1.551 71 N HN 0.592 nan 8.380 nan 0.000 0.475 72 D N 2.041 122.427 120.400 -0.023 0.000 2.193 72 D HA 0.257 4.897 4.640 -0.000 0.000 0.244 72 D C 0.927 177.219 176.300 -0.014 0.000 1.064 72 D CA -0.292 53.702 54.000 -0.011 0.000 0.845 72 D CB 2.151 42.953 40.800 0.004 0.000 1.148 72 D HN 0.673 nan 8.370 nan 0.000 0.464 73 A N 2.899 125.711 122.820 -0.014 0.000 1.948 73 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 73 A C 1.354 178.931 177.584 -0.011 0.000 1.177 73 A CA 1.558 53.586 52.037 -0.015 0.000 0.636 73 A CB -0.133 18.858 19.000 -0.015 0.000 0.815 73 A HN 0.631 nan 8.150 nan 0.000 0.449 74 D N -1.302 119.093 120.400 -0.009 0.000 2.342 74 D HA 0.290 4.930 4.640 -0.000 0.000 0.221 74 D C 0.675 176.975 176.300 0.000 0.000 1.101 74 D CA 0.649 54.644 54.000 -0.008 0.000 0.837 74 D CB -0.345 40.446 40.800 -0.014 0.000 0.938 74 D HN 0.310 nan 8.370 nan 0.000 0.508 75 G N -0.341 108.461 108.800 0.004 0.000 2.685 75 G HA2 0.396 4.356 3.960 -0.000 0.000 0.298 75 G HA3 0.396 4.356 3.960 -0.000 0.000 0.298 75 G C -0.280 174.625 174.900 0.009 0.000 1.277 75 G CA -0.615 44.496 45.100 0.018 0.000 0.986 75 G HN -0.065 nan 8.290 nan 0.000 0.487 76 Q N -0.234 119.576 119.800 0.018 0.000 2.189 76 Q HA 0.181 4.521 4.340 -0.000 0.000 0.221 76 Q C 0.391 176.372 176.000 -0.032 0.000 0.848 76 Q CA -0.480 55.327 55.803 0.006 0.000 1.007 76 Q CB 0.330 29.096 28.738 0.046 0.000 1.116 76 Q HN 0.661 nan 8.270 nan 0.000 0.481 77 N N -0.728 117.950 118.700 -0.036 0.000 2.448 77 N HA 0.735 5.475 4.740 -0.000 0.000 0.274 77 N C 0.640 176.083 175.510 -0.112 0.000 1.239 77 N CA 0.131 53.143 53.050 -0.064 0.000 0.982 77 N CB 0.607 39.069 38.487 -0.041 0.000 1.199 77 N HN 0.063 nan 8.380 nan 0.000 0.576 78 G N -1.709 107.003 108.800 -0.148 0.000 2.236 78 G HA2 0.086 4.046 3.960 -0.000 0.000 0.231 78 G HA3 0.086 4.046 3.960 -0.000 0.000 0.231 78 G C -1.763 173.009 174.900 -0.213 0.000 1.334 78 G CA -0.392 44.598 45.100 -0.183 0.000 1.137 78 G HN 0.738 nan 8.290 nan 0.000 0.482 79 L N 1.543 122.654 121.223 -0.186 0.000 2.319 79 L HA 0.766 5.106 4.340 -0.000 0.000 0.280 79 L C 0.679 177.468 176.870 -0.136 0.000 1.099 79 L CA 0.145 54.907 54.840 -0.130 0.000 0.828 79 L CB 0.512 42.515 42.059 -0.093 0.000 1.150 79 L HN 0.640 nan 8.230 nan 0.000 0.442 80 L N 3.464 124.668 121.223 -0.032 0.000 3.223 80 L HA 0.486 4.826 4.340 -0.000 0.000 0.168 80 L C 1.094 178.103 176.870 0.232 0.000 1.239 80 L CA 0.123 54.967 54.840 0.007 0.000 0.856 80 L CB -0.834 41.248 42.059 0.039 0.000 1.415 80 L HN 0.717 nan 8.230 nan 0.000 0.562 81 G N 0.200 109.186 108.800 0.310 0.000 2.380 81 G HA2 0.255 4.215 3.960 -0.000 0.000 0.242 81 G HA3 0.255 4.215 3.960 -0.000 0.000 0.242 81 G C -1.368 173.779 174.900 0.411 0.000 1.298 81 G CA 0.327 45.657 45.100 0.383 0.000 0.878 81 G HN 0.100 nan 8.290 nan 0.000 0.542 82 F N 1.914 121.961 119.950 0.162 0.000 2.722 82 F HA 0.634 5.161 4.527 -0.000 0.000 0.336 82 F C -0.483 175.332 175.800 0.024 0.000 1.216 82 F CA -1.107 56.943 58.000 0.082 0.000 1.065 82 F CB 1.280 40.316 39.000 0.060 0.000 1.325 82 F HN 0.861 nan 8.300 nan 0.000 0.524 83 A N 4.935 127.591 122.820 -0.274 0.000 2.594 83 A HA 0.796 5.116 4.320 -0.000 0.000 0.295 83 A C -2.072 175.282 177.584 -0.384 0.000 1.071 83 A CA -0.564 51.252 52.037 -0.369 0.000 0.685 83 A CB 1.028 20.013 19.000 -0.026 0.000 1.285 83 A HN 0.541 nan 8.150 nan 0.000 0.405 84 F N 0.248 120.102 119.950 -0.160 0.000 2.399 84 F HA 0.429 4.956 4.527 -0.000 0.000 0.328 84 F C 0.918 176.879 175.800 0.269 0.000 1.084 84 F CA -0.041 57.971 58.000 0.021 0.000 1.053 84 F CB 1.186 40.012 39.000 -0.290 0.000 1.209 84 F HN 0.791 nan 8.300 nan 0.000 0.502 85 H N 4.484 123.950 119.070 0.661 0.000 3.001 85 H HA 0.038 4.594 4.556 -0.000 0.000 0.334 85 H C -1.483 174.037 175.328 0.321 0.000 1.034 85 H CA -0.944 55.409 56.048 0.509 0.000 1.420 85 H CB 0.977 31.073 29.762 0.557 0.000 1.405 85 H HN 0.230 nan 8.280 nan 0.000 0.593 86 P HA -0.173 nan 4.420 nan 0.000 0.218 86 P C 0.139 177.566 177.300 0.211 0.000 1.148 86 P CA 1.437 64.590 63.100 0.088 0.000 0.822 86 P CB 0.315 31.974 31.700 -0.068 0.000 0.784 87 D N -1.595 119.067 120.400 0.437 0.000 3.018 87 D HA 0.104 4.744 4.640 -0.000 0.000 0.331 87 D C 0.777 177.219 176.300 0.237 0.000 1.334 87 D CA -0.884 53.286 54.000 0.284 0.000 0.900 87 D CB -0.871 40.061 40.800 0.220 0.000 1.059 87 D HN -0.203 nan 8.370 nan 0.000 0.498 88 F N 1.397 121.400 119.950 0.087 0.000 2.202 88 F HA -0.130 4.397 4.527 -0.000 0.000 0.301 88 F C 1.872 177.622 175.800 -0.084 0.000 1.082 88 F CA 1.332 59.324 58.000 -0.014 0.000 1.313 88 F CB 0.255 39.192 39.000 -0.104 0.000 1.024 88 F HN 0.053 nan 8.300 nan 0.000 0.495 89 K N 0.099 120.549 120.400 0.082 0.000 2.211 89 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 89 K C 1.317 177.853 176.600 -0.106 0.000 1.047 89 K CA 1.667 57.956 56.287 0.003 0.000 0.935 89 K CB -0.156 32.365 32.500 0.035 0.000 0.728 89 K HN 0.311 nan 8.250 nan 0.000 0.452 90 N N -0.593 118.028 118.700 -0.131 0.000 2.227 90 N HA 0.037 4.777 4.740 -0.000 0.000 0.196 90 N C -0.595 174.747 175.510 -0.279 0.000 1.142 90 N CA 0.207 53.163 53.050 -0.157 0.000 0.887 90 N CB 0.716 39.157 38.487 -0.077 0.000 1.022 90 N HN 0.089 nan 8.380 nan 0.000 0.500 91 N N 1.642 120.085 118.700 -0.429 0.000 2.727 91 N HA 0.159 4.899 4.740 -0.000 0.000 0.252 91 N C -2.774 172.120 175.510 -1.026 0.000 1.283 91 N CA -0.701 51.928 53.050 -0.701 0.000 0.782 91 N CB 2.323 40.297 38.487 -0.854 0.000 1.199 91 N HN 0.015 nan 8.380 nan 0.000 0.520 92 P HA 0.072 nan 4.420 nan 0.000 0.231 92 P C -1.035 175.633 177.300 -1.053 0.000 1.756 92 P CA 0.211 62.358 63.100 -1.588 0.000 0.990 92 P CB -0.799 30.316 31.700 -0.975 0.000 1.973 93 Y N 0.542 120.725 120.300 -0.195 0.000 2.409 93 Y HA 0.529 5.079 4.550 -0.000 0.000 0.339 93 Y C 0.925 176.943 175.900 0.196 0.000 1.033 93 Y CA -1.321 56.769 58.100 -0.016 0.000 1.094 93 Y CB 1.980 40.359 38.460 -0.134 0.000 1.210 93 Y HN -0.055 nan 8.280 nan 0.000 0.456 94 I N 3.377 124.054 120.570 0.178 0.000 2.406 94 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 94 I C -1.321 174.760 176.117 -0.059 0.000 0.999 94 I CA -0.892 60.491 61.300 0.139 0.000 1.124 94 I CB 1.312 39.450 38.000 0.231 0.000 1.289 94 I HN 0.511 nan 8.210 nan 0.000 0.441 95 Y N 6.678 127.094 120.300 0.195 0.000 2.352 95 Y HA 0.641 5.191 4.550 -0.000 0.000 0.339 95 Y C -0.000 176.039 175.900 0.233 0.000 0.992 95 Y CA -0.921 57.290 58.100 0.185 0.000 1.100 95 Y CB 1.536 40.064 38.460 0.112 0.000 1.192 95 Y HN 0.399 nan 8.280 nan 0.000 0.458 96 I N -0.613 120.183 120.570 0.376 0.000 3.145 96 I HA 0.931 5.101 4.170 -0.000 0.000 0.313 96 I C -0.503 175.778 176.117 0.273 0.000 1.122 96 I CA -1.022 60.498 61.300 0.366 0.000 0.987 96 I CB 2.374 40.616 38.000 0.404 0.000 1.236 96 I HN 0.404 nan 8.210 nan 0.000 0.453 97 S N 0.978 116.836 115.700 0.262 0.000 2.570 97 S HA 1.019 5.489 4.470 -0.000 0.000 0.286 97 S C -0.481 174.227 174.600 0.180 0.000 1.099 97 S CA -0.156 58.158 58.200 0.190 0.000 0.913 97 S CB 1.490 64.781 63.200 0.152 0.000 1.085 97 S HN 1.638 nan 8.310 nan 0.000 0.480 98 G N 0.323 109.207 108.800 0.140 0.000 2.646 98 G HA2 0.551 4.511 3.960 -0.000 0.000 0.291 98 G HA3 0.551 4.511 3.960 -0.000 0.000 0.291 98 G C -1.305 173.400 174.900 -0.325 0.000 1.445 98 G CA -0.703 44.299 45.100 -0.163 0.000 0.814 98 G HN 0.769 nan 8.290 nan 0.000 0.495 99 T N 1.188 115.462 114.554 -0.467 0.000 2.749 99 T HA 0.588 4.938 4.350 -0.000 0.000 0.295 99 T C -0.887 173.434 174.700 -0.632 0.000 0.936 99 T CA 0.460 62.355 62.100 -0.342 0.000 1.060 99 T CB -0.015 68.733 68.868 -0.200 0.000 0.904 99 T HN 0.269 nan 8.240 nan 0.000 0.500 100 F N 0.873 120.846 119.950 0.038 0.000 2.603 100 F HA 0.496 5.023 4.527 -0.000 0.000 0.317 100 F C 0.468 176.288 175.800 0.033 0.000 1.066 100 F CA -1.520 56.501 58.000 0.035 0.000 0.941 100 F CB 1.578 40.601 39.000 0.039 0.000 1.291 100 F HN 0.271 nan 8.300 nan 0.000 0.472 101 K N 1.394 121.934 120.400 0.233 0.000 2.436 101 K HA 0.015 4.335 4.320 -0.000 0.000 0.275 101 K C -0.549 176.130 176.600 0.131 0.000 0.999 101 K CA -0.081 56.289 56.287 0.139 0.000 0.980 101 K CB 0.351 32.915 32.500 0.107 0.000 0.919 101 K HN 0.600 nan 8.250 nan 0.000 0.484 102 N N 5.440 124.197 118.700 0.095 0.000 2.546 102 N HA 0.175 4.915 4.740 -0.000 0.000 0.238 102 N C -1.926 173.616 175.510 0.053 0.000 0.984 102 N CA -2.304 50.791 53.050 0.076 0.000 0.935 102 N CB 1.275 39.805 38.487 0.072 0.000 1.122 102 N HN 0.393 nan 8.380 nan 0.000 0.510 103 P HA -0.172 nan 4.420 nan 0.000 0.216 103 P C 0.051 177.366 177.300 0.025 0.000 1.153 103 P CA 1.323 64.441 63.100 0.030 0.000 0.858 103 P CB 0.397 32.110 31.700 0.022 0.000 0.789 112 N N 1.215 119.952 118.700 0.062 0.000 2.563 112 N HA 0.483 5.223 4.740 -0.000 0.000 0.288 112 N C -0.132 175.429 175.510 0.083 0.000 1.246 112 N CA -0.170 52.924 53.050 0.073 0.000 0.946 112 N CB 1.452 39.972 38.487 0.055 0.000 1.213 112 N HN 0.373 nan 8.380 nan 0.000 0.578 113 Q N -1.343 118.523 119.800 0.111 0.000 2.544 113 Q HA 0.625 4.965 4.340 -0.000 0.000 0.291 113 Q C -1.312 174.776 176.000 0.147 0.000 1.068 113 Q CA -0.860 55.018 55.803 0.125 0.000 0.785 113 Q CB 1.248 30.068 28.738 0.136 0.000 1.481 113 Q HN 0.288 nan 8.270 nan 0.000 0.430 114 T N 1.386 116.026 114.554 0.143 0.000 2.823 114 T HA 0.637 4.987 4.350 -0.000 0.000 0.279 114 T C -0.448 174.346 174.700 0.156 0.000 0.998 114 T CA -0.499 61.690 62.100 0.148 0.000 0.994 114 T CB 0.513 69.461 68.868 0.134 0.000 0.960 114 T HN 0.413 nan 8.240 nan 0.000 0.448 115 I N 3.031 123.742 120.570 0.235 0.000 2.498 115 I HA 0.466 4.636 4.170 -0.000 0.000 0.290 115 I C -0.575 175.594 176.117 0.086 0.000 1.032 115 I CA -0.951 60.444 61.300 0.157 0.000 1.073 115 I CB 2.047 40.154 38.000 0.178 0.000 1.251 115 I HN 0.454 nan 8.210 nan 0.000 0.426 116 I N 6.164 126.693 120.570 -0.068 0.000 2.315 116 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 116 I C 0.012 176.115 176.117 -0.022 0.000 1.006 116 I CA -0.291 60.946 61.300 -0.105 0.000 1.265 116 I CB 1.048 38.881 38.000 -0.278 0.000 1.387 116 I HN 0.537 nan 8.210 nan 0.000 0.475 117 R N 6.580 127.107 120.500 0.046 0.000 2.744 117 R HA 0.544 4.884 4.340 -0.000 0.000 0.279 117 R C -1.087 175.186 176.300 -0.044 0.000 0.977 117 R CA -0.845 55.230 56.100 -0.041 0.000 0.906 117 R CB 2.131 32.376 30.300 -0.091 0.000 1.197 117 R HN 0.602 nan 8.270 nan 0.000 0.463 118 R N 2.926 123.316 120.500 -0.184 0.000 2.474 118 R HA 0.316 4.656 4.340 -0.000 0.000 0.295 118 R C -1.448 174.620 176.300 -0.387 0.000 0.980 118 R CA -0.279 55.641 56.100 -0.299 0.000 0.934 118 R CB 0.879 30.967 30.300 -0.353 0.000 1.101 118 R HN 0.571 nan 8.270 nan 0.000 0.469 119 Y N 0.223 120.448 120.300 -0.126 0.000 2.524 119 Y HA 0.303 4.853 4.550 -0.000 0.000 0.344 119 Y C -0.010 175.916 175.900 0.045 0.000 1.012 119 Y CA -0.595 57.473 58.100 -0.053 0.000 1.068 119 Y CB 2.729 41.143 38.460 -0.076 0.000 1.249 119 Y HN 0.468 nan 8.280 nan 0.000 0.468 120 T N 2.325 117.019 114.554 0.233 0.000 2.767 120 T HA 0.158 4.508 4.350 -0.000 0.000 0.284 120 T C -1.295 173.484 174.700 0.133 0.000 0.973 120 T CA -0.458 61.753 62.100 0.186 0.000 0.996 120 T CB 0.086 69.035 68.868 0.136 0.000 0.927 120 T HN 0.393 nan 8.240 nan 0.000 0.456 121 Y N 4.233 124.537 120.300 0.006 0.000 2.359 121 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 121 Y C 0.265 176.170 175.900 0.007 0.000 1.058 121 Y CA -1.004 57.154 58.100 0.095 0.000 1.244 121 Y CB 0.523 39.196 38.460 0.356 0.000 1.187 121 Y HN 0.500 nan 8.280 nan 0.000 0.510 122 N N 6.536 124.855 118.700 -0.636 0.000 2.485 122 N HA 0.074 4.814 4.740 -0.000 0.000 0.243 122 N C 0.675 175.682 175.510 -0.839 0.000 0.987 122 N CA -0.122 52.605 53.050 -0.539 0.000 0.940 122 N CB 1.000 39.318 38.487 -0.281 0.000 1.122 122 N HN 0.841 nan 8.380 nan 0.000 0.509 123 K N 2.097 122.145 120.400 -0.586 0.000 2.211 123 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 123 K C 1.302 177.822 176.600 -0.134 0.000 1.050 123 K CA 0.680 56.801 56.287 -0.276 0.000 0.945 123 K CB 0.090 32.619 32.500 0.048 0.000 0.732 123 K HN 0.489 nan 8.250 nan 0.000 0.451 124 S N 0.196 115.809 115.700 -0.144 0.000 2.355 124 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 124 S C 1.682 176.242 174.600 -0.067 0.000 1.031 124 S CA 2.111 60.265 58.200 -0.077 0.000 0.993 124 S CB -0.216 62.940 63.200 -0.073 0.000 0.859 124 S HN 0.596 nan 8.310 nan 0.000 0.453 125 T N -1.919 112.575 114.554 -0.099 0.000 3.086 125 T HA 0.211 4.561 4.350 -0.000 0.000 0.250 125 T C 0.255 174.927 174.700 -0.047 0.000 1.074 125 T CA 0.648 62.712 62.100 -0.059 0.000 0.988 125 T CB -0.277 68.561 68.868 -0.050 0.000 0.988 125 T HN 0.331 nan 8.240 nan 0.000 0.530 126 D N 0.831 121.178 120.400 -0.088 0.000 2.735 126 D HA -0.151 4.489 4.640 -0.000 0.000 0.235 126 D C -0.237 176.122 176.300 0.098 0.000 1.175 126 D CA 1.334 55.355 54.000 0.035 0.000 0.683 126 D CB -1.368 39.500 40.800 0.113 0.000 1.008 126 D HN 0.601 nan 8.370 nan 0.000 0.416 127 T N -0.622 113.926 114.554 -0.009 0.000 2.762 127 T HA 0.624 4.974 4.350 -0.000 0.000 0.301 127 T C -1.372 173.329 174.700 0.003 0.000 1.299 127 T CA -0.794 61.361 62.100 0.092 0.000 1.005 127 T CB 0.660 69.583 68.868 0.092 0.000 1.377 127 T HN 0.023 nan 8.240 nan 0.000 0.504 128 L N 2.732 123.836 121.223 -0.198 0.000 2.322 128 L HA 0.736 5.076 4.340 -0.000 0.000 0.279 128 L C 0.224 176.824 176.870 -0.451 0.000 1.036 128 L CA -0.046 54.518 54.840 -0.459 0.000 0.807 128 L CB 1.464 42.846 42.059 -1.130 0.000 1.226 128 L HN 0.841 nan 8.230 nan 0.000 0.433 129 E N 0.344 120.482 120.200 -0.103 0.000 2.449 129 E HA 0.467 4.817 4.350 -0.000 0.000 0.278 129 E C -1.225 175.436 176.600 0.101 0.000 1.059 129 E CA -1.170 55.249 56.400 0.032 0.000 0.854 129 E CB 0.890 30.593 29.700 0.005 0.000 1.465 129 E HN 0.273 nan 8.360 nan 0.000 0.462 130 K N -0.005 120.431 120.400 0.060 0.000 3.257 130 K HA -0.104 4.216 4.320 -0.000 0.000 0.270 130 K C -2.346 174.208 176.600 -0.076 0.000 0.984 130 K CA 0.613 56.903 56.287 0.006 0.000 0.739 130 K CB -1.640 30.867 32.500 0.012 0.000 1.351 130 K HN 0.463 nan 8.250 nan 0.000 0.463 131 P HA 0.033 nan 4.420 nan 0.000 0.266 131 P C -0.357 176.764 177.300 -0.299 0.000 1.195 131 P CA 0.058 62.877 63.100 -0.468 0.000 0.768 131 P CB 1.022 32.455 31.700 -0.445 0.000 0.838 132 V N 3.077 122.793 119.914 -0.329 0.000 2.524 132 V HA 0.154 4.274 4.120 -0.000 0.000 0.297 132 V C -0.358 175.620 176.094 -0.193 0.000 1.035 132 V CA -0.611 61.565 62.300 -0.206 0.000 0.867 132 V CB 1.752 33.477 31.823 -0.164 0.000 1.004 132 V HN 0.402 nan 8.190 nan 0.000 0.426 133 D N 4.165 124.472 120.400 -0.154 0.000 2.339 133 D HA 0.300 4.940 4.640 -0.000 0.000 0.256 133 D C 0.945 177.197 176.300 -0.080 0.000 1.214 133 D CA 0.101 54.027 54.000 -0.124 0.000 0.877 133 D CB 1.684 42.414 40.800 -0.117 0.000 1.111 133 D HN 0.371 nan 8.370 nan 0.000 0.478 134 L N 1.842 123.024 121.223 -0.067 0.000 2.202 134 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 134 L C 0.437 177.268 176.870 -0.065 0.000 1.083 134 L CA 0.440 55.252 54.840 -0.047 0.000 0.790 134 L CB 0.074 42.120 42.059 -0.021 0.000 0.942 134 L HN 0.233 nan 8.230 nan 0.000 0.452 135 L N -0.040 121.121 121.223 -0.103 0.000 2.528 135 L HA 0.711 5.051 4.340 -0.000 0.000 0.267 135 L C -0.754 176.056 176.870 -0.100 0.000 0.961 135 L CA -0.239 54.507 54.840 -0.156 0.000 0.866 135 L CB 1.369 43.231 42.059 -0.329 0.000 1.248 135 L HN -0.060 nan 8.230 nan 0.000 0.404 136 A N 2.828 125.644 122.820 -0.008 0.000 2.389 136 A HA 0.834 5.154 4.320 -0.000 0.000 0.293 136 A C 0.884 178.560 177.584 0.152 0.000 1.186 136 A CA -0.161 51.905 52.037 0.049 0.000 0.828 136 A CB 1.083 20.104 19.000 0.035 0.000 1.369 136 A HN 2.002 nan 8.150 nan 0.000 0.446 137 G N -1.176 107.710 108.800 0.143 0.000 2.160 137 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.251 137 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.251 137 G C 0.014 175.050 174.900 0.228 0.000 1.008 137 G CA 0.535 45.739 45.100 0.173 0.000 0.724 137 G HN 0.735 nan 8.290 nan 0.000 0.514 138 L N 0.275 121.600 121.223 0.171 0.000 2.436 138 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 138 L C -1.504 175.459 176.870 0.154 0.000 1.168 138 L CA -2.171 52.769 54.840 0.166 0.000 0.815 138 L CB 0.570 42.696 42.059 0.112 0.000 1.109 138 L HN -0.106 nan 8.230 nan 0.000 0.462 139 P HA -0.009 nan 4.420 nan 0.000 0.266 139 P C -0.867 176.490 177.300 0.095 0.000 1.193 139 P CA 0.228 63.401 63.100 0.121 0.000 0.770 139 P CB 0.761 32.537 31.700 0.125 0.000 0.836 140 S N 0.928 116.662 115.700 0.056 0.000 2.541 140 S HA 0.761 5.231 4.470 -0.000 0.000 0.271 140 S C -1.083 173.508 174.600 -0.015 0.000 1.133 140 S CA -0.178 58.042 58.200 0.034 0.000 0.876 140 S CB 0.715 63.944 63.200 0.049 0.000 1.105 140 S HN 0.591 nan 8.310 nan 0.000 0.470 141 S N 2.995 118.676 115.700 -0.032 0.000 2.655 141 S HA 0.472 4.942 4.470 -0.000 0.000 0.266 141 S C -0.404 174.212 174.600 0.027 0.000 1.149 141 S CA -0.835 57.329 58.200 -0.060 0.000 0.818 141 S CB 0.696 63.667 63.200 -0.382 0.000 1.130 141 S HN 0.648 nan 8.310 nan 0.000 0.476 142 K N -0.027 120.467 120.400 0.156 0.000 2.459 142 K HA 0.248 4.568 4.320 -0.000 0.000 0.193 142 K C -0.737 175.929 176.600 0.110 0.000 1.030 142 K CA 0.586 56.956 56.287 0.139 0.000 1.026 142 K CB -0.152 32.452 32.500 0.173 0.000 0.809 142 K HN 0.456 nan 8.250 nan 0.000 0.504 143 D N -0.352 120.105 120.400 0.095 0.000 2.527 143 D HA 0.194 4.834 4.640 -0.000 0.000 0.233 143 D C -0.863 175.443 176.300 0.009 0.000 1.063 143 D CA -0.587 53.416 54.000 0.004 0.000 0.880 143 D CB 0.876 41.632 40.800 -0.073 0.000 1.457 143 D HN 0.086 nan 8.370 nan 0.000 0.475 144 H N 0.738 119.822 119.070 0.023 0.000 2.496 144 H HA -0.162 4.394 4.556 -0.000 0.000 0.323 144 H C 0.550 175.863 175.328 -0.024 0.000 1.054 144 H CA -0.187 55.853 56.048 -0.014 0.000 1.095 144 H CB -0.303 29.445 29.762 -0.022 0.000 1.595 144 H HN 0.261 nan 8.280 nan 0.000 0.388 145 Q N 0.031 119.888 119.800 0.094 0.000 2.204 145 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 145 Q C 1.665 177.666 176.000 0.003 0.000 0.946 145 Q CA 1.034 56.864 55.803 0.045 0.000 0.859 145 Q CB 0.552 29.307 28.738 0.029 0.000 0.946 145 Q HN 0.645 nan 8.270 nan 0.000 0.474 146 S N -0.733 114.965 115.700 -0.004 0.000 4.157 146 S HA -0.272 4.198 4.470 -0.000 0.000 0.578 146 S C 1.144 175.701 174.600 -0.073 0.000 1.867 146 S CA 2.148 60.308 58.200 -0.066 0.000 4.249 146 S CB -1.620 61.485 63.200 -0.157 0.000 0.208 146 S HN 0.848 nan 8.310 nan 0.000 0.457 147 G N 1.160 109.796 108.800 -0.274 0.000 2.147 147 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.244 147 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.244 147 G C -0.253 174.554 174.900 -0.154 0.000 1.005 147 G CA 0.937 45.865 45.100 -0.286 0.000 0.713 147 G HN 0.748 nan 8.290 nan 0.000 0.515 148 R N -0.124 120.235 120.500 -0.235 0.000 2.442 148 R HA 0.667 5.007 4.340 -0.000 0.000 0.291 148 R C 0.017 176.293 176.300 -0.040 0.000 1.069 148 R CA -0.278 55.778 56.100 -0.073 0.000 1.022 148 R CB 0.391 30.636 30.300 -0.093 0.000 0.976 148 R HN 0.428 nan 8.270 nan 0.000 0.443 149 L N 5.980 127.289 121.223 0.143 0.000 2.376 149 L HA 0.622 4.962 4.340 -0.000 0.000 0.275 149 L C -1.252 175.704 176.870 0.144 0.000 0.987 149 L CA -0.869 54.118 54.840 0.245 0.000 0.828 149 L CB 1.615 43.894 42.059 0.366 0.000 1.249 149 L HN 0.597 nan 8.230 nan 0.000 0.409 150 V N 2.177 122.178 119.914 0.144 0.000 3.078 150 V HA 0.616 4.736 4.120 -0.000 0.000 0.311 150 V C -0.619 175.552 176.094 0.129 0.000 1.138 150 V CA -0.740 61.634 62.300 0.122 0.000 1.007 150 V CB 2.200 34.114 31.823 0.152 0.000 1.045 150 V HN 0.630 nan 8.190 nan 0.000 0.432 151 I N 2.800 123.384 120.570 0.024 0.000 2.339 151 I HA 0.651 4.820 4.170 -0.000 0.000 0.290 151 I C 1.092 177.119 176.117 -0.151 0.000 0.994 151 I CA -0.215 61.041 61.300 -0.073 0.000 1.191 151 I CB 1.449 39.306 38.000 -0.238 0.000 1.343 151 I HN 0.977 nan 8.210 nan 0.000 0.458 152 G N 6.359 115.060 108.800 -0.164 0.000 2.599 152 G HA2 0.255 4.214 3.960 -0.000 0.000 0.264 152 G HA3 0.255 4.214 3.960 -0.000 0.000 0.264 152 G C -1.514 173.039 174.900 -0.578 0.000 1.200 152 G CA -0.938 43.669 45.100 -0.822 0.000 0.896 152 G HN 0.444 nan 8.290 nan 0.000 0.536 153 P HA -0.080 nan 4.420 nan 0.000 0.222 153 P C 0.767 177.930 177.300 -0.229 0.000 1.147 153 P CA 1.248 64.123 63.100 -0.375 0.000 0.790 153 P CB 0.116 31.608 31.700 -0.347 0.000 0.780 154 D N -0.939 119.337 120.400 -0.207 0.000 2.336 154 D HA -0.092 4.548 4.640 -0.000 0.000 0.229 154 D C 0.530 176.775 176.300 -0.092 0.000 1.061 154 D CA 0.128 54.069 54.000 -0.099 0.000 0.875 154 D CB -0.661 40.121 40.800 -0.030 0.000 0.904 154 D HN -0.011 nan 8.370 nan 0.000 0.525 155 Q N -0.992 118.727 119.800 -0.134 0.000 2.503 155 Q HA -0.151 4.189 4.340 -0.000 0.000 0.267 155 Q C -0.559 175.356 176.000 -0.141 0.000 1.030 155 Q CA 0.902 56.622 55.803 -0.139 0.000 1.041 155 Q CB -1.667 27.022 28.738 -0.082 0.000 1.406 155 Q HN 0.461 nan 8.270 nan 0.000 0.524 156 K N 0.344 120.669 120.400 -0.124 0.000 2.156 156 K HA 0.575 4.895 4.320 -0.000 0.000 0.250 156 K C 0.663 177.147 176.600 -0.193 0.000 0.955 156 K CA -0.918 55.253 56.287 -0.193 0.000 0.855 156 K CB 1.205 33.520 32.500 -0.307 0.000 1.101 156 K HN 0.061 nan 8.250 nan 0.000 0.434 157 I N 2.462 122.878 120.570 -0.256 0.000 2.416 157 I HA 0.086 4.256 4.170 -0.000 0.000 0.288 157 I C -0.525 175.455 176.117 -0.228 0.000 1.051 157 I CA -0.363 60.827 61.300 -0.182 0.000 1.375 157 I CB 0.206 38.095 38.000 -0.186 0.000 1.407 157 I HN 0.291 nan 8.210 nan 0.000 0.516 158 Y N 6.457 126.744 120.300 -0.022 0.000 2.331 158 Y HA 0.409 4.959 4.550 -0.000 0.000 0.338 158 Y C -0.578 175.360 175.900 0.064 0.000 0.992 158 Y CA -0.546 57.548 58.100 -0.011 0.000 1.121 158 Y CB 1.161 39.613 38.460 -0.012 0.000 1.184 158 Y HN 0.370 nan 8.280 nan 0.000 0.469 159 Y N 2.721 123.027 120.300 0.009 0.000 2.373 159 Y HA 0.449 4.999 4.550 -0.000 0.000 0.336 159 Y C -0.345 175.530 175.900 -0.042 0.000 0.979 159 Y CA -1.283 56.809 58.100 -0.013 0.000 1.080 159 Y CB 1.510 39.946 38.460 -0.041 0.000 1.190 159 Y HN 0.640 nan 8.280 nan 0.000 0.446 160 T N 4.984 119.142 114.554 -0.661 0.000 2.806 160 T HA 0.557 4.907 4.350 -0.000 0.000 0.290 160 T C -0.674 173.619 174.700 -0.679 0.000 0.966 160 T CA -0.528 61.252 62.100 -0.534 0.000 1.060 160 T CB 0.931 69.549 68.868 -0.416 0.000 0.927 160 T HN 0.688 nan 8.240 nan 0.000 0.485 161 I N 3.109 123.501 120.570 -0.297 0.000 2.468 161 I HA 0.606 4.776 4.170 -0.000 0.000 0.284 161 I C 0.591 176.685 176.117 -0.039 0.000 1.038 161 I CA -0.565 60.672 61.300 -0.105 0.000 1.083 161 I CB 0.923 39.003 38.000 0.133 0.000 1.223 161 I HN 0.938 nan 8.210 nan 0.000 0.443 162 G N 4.239 113.019 108.800 -0.034 0.000 2.684 162 G HA2 0.019 3.979 3.960 -0.000 0.000 0.255 162 G HA3 0.019 3.979 3.960 -0.000 0.000 0.255 162 G C 0.484 175.426 174.900 0.070 0.000 1.219 162 G CA 0.116 45.218 45.100 0.002 0.000 0.901 162 G HN 0.804 nan 8.290 nan 0.000 0.548 163 D N -1.160 119.308 120.400 0.113 0.000 2.352 163 D HA -0.053 4.587 4.640 -0.000 0.000 0.232 163 D C 0.952 177.324 176.300 0.120 0.000 1.055 163 D CA 0.085 54.181 54.000 0.161 0.000 0.891 163 D CB 0.110 41.085 40.800 0.291 0.000 0.897 163 D HN 0.313 nan 8.370 nan 0.000 0.529 164 Q N -1.544 118.303 119.800 0.077 0.000 2.362 164 Q HA -0.204 4.136 4.340 -0.000 0.000 0.220 164 Q C 1.325 177.199 176.000 -0.209 0.000 0.713 164 Q CA 1.243 56.996 55.803 -0.083 0.000 1.345 164 Q CB -2.466 26.186 28.738 -0.144 0.000 1.570 164 Q HN 0.772 nan 8.270 nan 0.000 0.701 165 G N 0.071 108.841 108.800 -0.051 0.000 2.176 165 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.253 165 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.253 165 G C 0.140 175.105 174.900 0.108 0.000 0.979 165 G CA 0.283 45.286 45.100 -0.162 0.000 0.641 165 G HN 0.322 nan 8.290 nan 0.000 0.530 166 R N -0.008 120.557 120.500 0.108 0.000 2.585 166 R HA 0.307 4.647 4.340 -0.000 0.000 0.275 166 R C 1.073 177.500 176.300 0.212 0.000 1.018 166 R CA 0.615 56.810 56.100 0.158 0.000 1.072 166 R CB 0.075 30.438 30.300 0.105 0.000 0.953 166 R HN 0.365 nan 8.270 nan 0.000 0.419 167 N N 0.545 119.346 118.700 0.169 0.000 2.882 167 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 167 N C -1.701 173.872 175.510 0.105 0.000 1.079 167 N CA 1.545 54.687 53.050 0.153 0.000 0.800 167 N CB -0.589 38.046 38.487 0.247 0.000 1.124 167 N HN 0.731 nan 8.380 nan 0.000 0.557 168 Q N -0.951 118.886 119.800 0.063 0.000 2.391 168 Q HA 0.752 5.092 4.340 -0.000 0.000 0.279 168 Q C 0.674 176.649 176.000 -0.041 0.000 1.028 168 Q CA -0.388 55.417 55.803 0.003 0.000 0.836 168 Q CB 1.052 29.863 28.738 0.122 0.000 1.414 168 Q HN 0.014 nan 8.270 nan 0.000 0.397 169 L N -0.376 120.790 121.223 -0.095 0.000 6.032 169 L HA -0.457 3.883 4.340 -0.000 0.000 0.053 169 L C 1.646 178.430 176.870 -0.144 0.000 2.286 169 L CA 1.529 56.310 54.840 -0.098 0.000 1.682 169 L CB -1.725 40.299 42.059 -0.058 0.000 2.737 169 L HN 1.003 nan 8.230 nan 0.000 0.986 170 A N -1.284 121.395 122.820 -0.235 0.000 2.070 170 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 170 A C 1.313 178.606 177.584 -0.485 0.000 1.159 170 A CA 2.178 53.972 52.037 -0.406 0.000 0.656 170 A CB -0.650 17.977 19.000 -0.621 0.000 0.800 170 A HN 0.563 nan 8.150 nan 0.000 0.453 171 Y N -1.515 118.777 120.300 -0.014 0.000 2.681 171 Y HA 0.268 4.818 4.550 -0.000 0.000 0.267 171 Y C 1.444 177.338 175.900 -0.010 0.000 1.166 171 Y CA -0.609 57.499 58.100 0.014 0.000 1.209 171 Y CB 0.147 38.612 38.460 0.008 0.000 1.161 171 Y HN 0.235 nan 8.280 nan 0.000 0.534 172 L N 0.005 121.213 121.223 -0.026 0.000 2.021 172 L HA -0.259 4.081 4.340 -0.000 0.000 0.215 172 L C 1.323 178.026 176.870 -0.278 0.000 1.074 172 L CA 2.215 56.885 54.840 -0.284 0.000 0.760 172 L CB -0.594 41.075 42.059 -0.650 0.000 0.889 172 L HN 0.265 nan 8.230 nan 0.000 0.433 173 F N -0.961 119.056 119.950 0.112 0.000 2.797 173 F HA 0.172 4.699 4.527 -0.000 0.000 0.302 173 F C 0.812 176.692 175.800 0.133 0.000 1.130 173 F CA -0.374 57.707 58.000 0.135 0.000 1.387 173 F CB -0.243 38.817 39.000 0.100 0.000 1.107 173 F HN -0.092 nan 8.300 nan 0.000 0.577 174 L N 3.142 124.516 121.223 0.251 0.000 2.349 174 L HA 0.273 4.613 4.340 -0.000 0.000 0.275 174 L C -2.074 174.893 176.870 0.161 0.000 1.115 174 L CA -2.122 52.838 54.840 0.201 0.000 0.820 174 L CB 0.490 42.662 42.059 0.189 0.000 1.135 174 L HN -0.238 nan 8.230 nan 0.000 0.445 175 P HA -0.007 nan 4.420 nan 0.000 0.271 175 P C -0.742 176.588 177.300 0.050 0.000 1.233 175 P CA -0.214 62.960 63.100 0.123 0.000 0.764 175 P CB 0.519 32.308 31.700 0.149 0.000 0.825 176 N N 3.363 122.088 118.700 0.042 0.000 2.492 176 N HA -0.026 4.714 4.740 -0.000 0.000 0.262 176 N C 0.612 175.969 175.510 -0.255 0.000 1.202 176 N CA 0.362 53.391 53.050 -0.036 0.000 0.926 176 N CB 0.597 39.062 38.487 -0.037 0.000 1.078 176 N HN 0.383 nan 8.380 nan 0.000 0.454 177 Q N 2.104 121.748 119.800 -0.261 0.000 2.179 177 Q HA 0.139 4.479 4.340 -0.000 0.000 0.213 177 Q C 1.183 177.066 176.000 -0.195 0.000 0.833 177 Q CA -0.242 55.264 55.803 -0.496 0.000 0.990 177 Q CB 0.533 29.136 28.738 -0.224 0.000 1.132 177 Q HN 0.697 nan 8.270 nan 0.000 0.493 178 A N 0.971 123.742 122.820 -0.082 0.000 1.978 178 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 178 A C 1.979 179.568 177.584 0.009 0.000 1.170 178 A CA 1.235 53.287 52.037 0.025 0.000 0.636 178 A CB -0.014 19.070 19.000 0.140 0.000 0.810 178 A HN 0.195 nan 8.150 nan 0.000 0.448 179 Q N -0.196 119.616 119.800 0.021 0.000 2.425 179 Q HA 0.051 4.391 4.340 -0.000 0.000 0.204 179 Q C -0.166 175.977 176.000 0.238 0.000 0.933 179 Q CA 0.292 56.174 55.803 0.131 0.000 0.939 179 Q CB -0.058 28.790 28.738 0.184 0.000 1.044 179 Q HN 0.835 nan 8.270 nan 0.000 0.513 180 H N 0.506 119.590 119.070 0.023 0.000 2.505 180 H HA 0.311 4.867 4.556 -0.000 0.000 0.351 180 H C 0.282 175.614 175.328 0.007 0.000 1.151 180 H CA -0.111 55.956 56.048 0.031 0.000 1.339 180 H CB 1.152 30.940 29.762 0.043 0.000 1.483 180 H HN -0.017 nan 8.280 nan 0.000 0.558 181 T N -0.140 114.498 114.554 0.140 0.000 2.903 181 T HA 0.321 4.671 4.350 -0.000 0.000 0.299 181 T C -2.941 171.831 174.700 0.119 0.000 1.093 181 T CA -2.212 59.959 62.100 0.119 0.000 1.002 181 T CB 2.145 71.079 68.868 0.109 0.000 1.127 181 T HN 0.334 nan 8.240 nan 0.000 0.488 182 P HA 0.234 nan 4.420 nan 0.000 0.275 182 P C 0.348 177.719 177.300 0.119 0.000 1.228 182 P CA -0.114 63.056 63.100 0.118 0.000 0.786 182 P CB 0.505 32.310 31.700 0.174 0.000 0.927 183 T N -0.975 113.635 114.554 0.093 0.000 2.816 183 T HA 0.065 4.415 4.350 -0.000 0.000 0.282 183 T C 1.305 176.051 174.700 0.077 0.000 0.993 183 T CA -0.182 61.967 62.100 0.081 0.000 0.994 183 T CB 0.695 69.604 68.868 0.068 0.000 1.025 183 T HN 0.264 nan 8.240 nan 0.000 0.529 184 Q N 0.331 120.170 119.800 0.065 0.000 2.124 184 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 184 Q C 2.375 178.400 176.000 0.041 0.000 0.977 184 Q CA 1.858 57.695 55.803 0.057 0.000 0.850 184 Q CB -0.605 28.161 28.738 0.046 0.000 0.901 184 Q HN 0.850 nan 8.270 nan 0.000 0.429 185 Q N -0.212 119.609 119.800 0.035 0.000 2.096 185 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 185 Q C 1.995 178.000 176.000 0.009 0.000 0.982 185 Q CA 1.740 57.556 55.803 0.021 0.000 0.850 185 Q CB -0.060 28.691 28.738 0.022 0.000 0.901 185 Q HN 0.523 nan 8.270 nan 0.000 0.422 186 E N 0.113 120.325 120.200 0.020 0.000 2.072 186 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 186 E C 1.851 178.408 176.600 -0.072 0.000 0.985 186 E CA 0.596 56.991 56.400 -0.008 0.000 0.801 186 E CB -0.018 29.707 29.700 0.042 0.000 0.750 186 E HN 0.142 nan 8.360 nan 0.000 0.452 187 L N 1.658 122.878 121.223 -0.004 0.000 2.046 187 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 187 L C 1.523 178.392 176.870 -0.001 0.000 1.077 187 L CA 1.801 56.661 54.840 0.032 0.000 0.747 187 L CB -0.549 41.577 42.059 0.112 0.000 0.896 187 L HN 0.110 nan 8.230 nan 0.000 0.432 188 N N -1.339 117.362 118.700 0.000 0.000 2.166 188 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 188 N C 1.504 176.993 175.510 -0.036 0.000 1.019 188 N CA 0.913 53.961 53.050 -0.003 0.000 0.856 188 N CB -0.313 38.176 38.487 0.004 0.000 0.993 188 N HN 0.464 nan 8.380 nan 0.000 0.426 189 G N 0.284 109.042 108.800 -0.070 0.000 2.985 189 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.209 189 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.209 189 G C 0.004 174.791 174.900 -0.189 0.000 1.165 189 G CA -0.184 44.858 45.100 -0.096 0.000 0.776 189 G HN 0.125 nan 8.290 nan 0.000 0.541 190 K N 0.299 120.521 120.400 -0.295 0.000 3.071 190 K HA -0.185 4.135 4.320 -0.000 0.000 0.265 190 K C -0.634 175.389 176.600 -0.962 0.000 1.060 190 K CA 0.814 56.694 56.287 -0.678 0.000 0.767 190 K CB -0.988 31.330 32.500 -0.303 0.000 1.241 190 K HN 0.440 nan 8.250 nan 0.000 0.486 191 D N 0.651 120.662 120.400 -0.648 0.000 2.411 191 D HA 0.104 4.744 4.640 -0.000 0.000 0.225 191 D C -0.135 175.902 176.300 -0.439 0.000 1.156 191 D CA -0.220 53.547 54.000 -0.389 0.000 0.874 191 D CB 0.059 40.796 40.800 -0.106 0.000 1.034 191 D HN 0.228 nan 8.370 nan 0.000 0.502 192 Y N 2.178 122.367 120.300 -0.185 0.000 2.718 192 Y HA 0.085 4.635 4.550 -0.000 0.000 0.322 192 Y C 1.671 177.445 175.900 -0.210 0.000 1.122 192 Y CA -0.503 57.307 58.100 -0.482 0.000 1.348 192 Y CB -0.201 37.911 38.460 -0.579 0.000 1.174 192 Y HN 0.567 nan 8.280 nan 0.000 0.523 193 H N -2.170 116.900 119.070 0.001 0.000 2.457 193 H HA -0.123 4.433 4.556 -0.000 0.000 0.294 193 H C 1.916 177.319 175.328 0.126 0.000 1.064 193 H CA 1.573 57.660 56.048 0.065 0.000 1.330 193 H CB -0.460 29.331 29.762 0.048 0.000 1.395 193 H HN 0.212 nan 8.280 nan 0.000 0.541 194 T N -2.579 111.726 114.554 -0.414 0.000 3.148 194 T HA -0.058 4.292 4.350 -0.000 0.000 0.253 194 T C 0.627 175.459 174.700 0.220 0.000 1.134 194 T CA -0.084 61.937 62.100 -0.132 0.000 1.051 194 T CB -0.728 68.078 68.868 -0.104 0.000 0.959 194 T HN 0.573 nan 8.240 nan 0.000 0.525 195 Y N 2.164 122.491 120.300 0.046 0.000 2.851 195 Y HA 0.403 4.953 4.550 -0.000 0.000 0.369 195 Y C 0.470 176.413 175.900 0.072 0.000 1.226 195 Y CA -0.939 57.206 58.100 0.076 0.000 1.949 195 Y CB -0.618 37.896 38.460 0.090 0.000 2.059 195 Y HN 0.171 nan 8.280 nan 0.000 0.420 196 M N 0.159 119.870 119.600 0.186 0.000 2.326 196 M HA 0.427 4.907 4.480 -0.000 0.000 0.306 196 M C 0.513 176.877 176.300 0.107 0.000 1.054 196 M CA -0.615 54.760 55.300 0.124 0.000 0.922 196 M CB 2.204 34.857 32.600 0.089 0.000 1.632 196 M HN 0.504 nan 8.290 nan 0.000 0.436 197 G N 2.086 110.949 108.800 0.106 0.000 2.298 197 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.287 197 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.287 197 G C -0.488 174.526 174.900 0.190 0.000 1.075 197 G CA -0.038 45.149 45.100 0.144 0.000 0.960 197 G HN 0.529 nan 8.290 nan 0.000 0.502 198 K N -1.101 119.372 120.400 0.121 0.000 2.444 198 K HA 0.734 5.054 4.320 -0.000 0.000 0.252 198 K C -0.413 176.174 176.600 -0.022 0.000 0.993 198 K CA -0.947 55.418 56.287 0.130 0.000 0.847 198 K CB 2.494 34.996 32.500 0.003 0.000 1.340 198 K HN 0.179 nan 8.250 nan 0.000 0.446 199 V N 2.729 122.647 119.914 0.007 0.000 2.357 199 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 199 V C -0.019 176.123 176.094 0.080 0.000 1.018 199 V CA -0.827 61.452 62.300 -0.034 0.000 0.841 199 V CB 1.055 32.866 31.823 -0.021 0.000 0.991 199 V HN 0.465 nan 8.190 nan 0.000 0.437 200 L N 5.002 126.243 121.223 0.029 0.000 2.343 200 L HA 0.670 5.010 4.340 -0.000 0.000 0.275 200 L C 0.223 177.046 176.870 -0.078 0.000 1.056 200 L CA -0.587 54.243 54.840 -0.016 0.000 0.804 200 L CB 1.357 43.382 42.059 -0.058 0.000 1.203 200 L HN 0.566 nan 8.230 nan 0.000 0.440 201 R N 2.647 123.059 120.500 -0.148 0.000 2.451 201 R HA 0.634 4.974 4.340 -0.000 0.000 0.307 201 R C -1.829 174.328 176.300 -0.239 0.000 0.965 201 R CA -0.619 55.197 56.100 -0.473 0.000 0.865 201 R CB 0.998 30.886 30.300 -0.686 0.000 1.174 201 R HN 0.422 nan 8.270 nan 0.000 0.455 202 L N 2.602 123.686 121.223 -0.232 0.000 2.341 202 L HA 0.478 4.818 4.340 -0.000 0.000 0.267 202 L C 0.067 176.865 176.870 -0.120 0.000 1.009 202 L CA -1.019 53.783 54.840 -0.063 0.000 0.819 202 L CB 1.382 43.432 42.059 -0.015 0.000 1.323 202 L HN 0.525 nan 8.230 nan 0.000 0.425 203 N N 0.633 119.300 118.700 -0.054 0.000 2.415 203 N HA 0.185 4.925 4.740 -0.000 0.000 0.248 203 N C 1.141 176.613 175.510 -0.063 0.000 1.271 203 N CA -0.171 52.842 53.050 -0.062 0.000 0.913 203 N CB 0.762 39.232 38.487 -0.028 0.000 1.129 203 N HN 0.588 nan 8.380 nan 0.000 0.444 204 L N 0.338 121.522 121.223 -0.064 0.000 2.261 204 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 204 L C 1.257 178.131 176.870 0.008 0.000 1.114 204 L CA 1.148 55.958 54.840 -0.050 0.000 0.777 204 L CB -0.364 41.690 42.059 -0.009 0.000 0.910 204 L HN 0.585 nan 8.230 nan 0.000 0.440 205 D N -1.150 119.249 120.400 -0.002 0.000 2.340 205 D HA 0.036 4.676 4.640 -0.000 0.000 0.220 205 D C 1.468 177.773 176.300 0.009 0.000 1.039 205 D CA 0.811 54.811 54.000 -0.000 0.000 0.866 205 D CB 0.290 41.086 40.800 -0.006 0.000 0.913 205 D HN 0.234 nan 8.370 nan 0.000 0.523 206 G N 0.133 108.940 108.800 0.012 0.000 2.194 206 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.236 206 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.236 206 G C 0.451 175.433 174.900 0.136 0.000 0.987 206 G CA 0.318 45.433 45.100 0.025 0.000 0.635 206 G HN 0.809 nan 8.290 nan 0.000 0.520 207 S N -0.028 115.734 115.700 0.104 0.000 2.600 207 S HA 0.652 5.122 4.470 -0.000 0.000 0.265 207 S C 0.544 175.177 174.600 0.056 0.000 1.325 207 S CA -0.507 57.760 58.200 0.111 0.000 1.002 207 S CB 1.256 64.483 63.200 0.045 0.000 0.921 207 S HN 0.611 nan 8.310 nan 0.000 0.554 208 I N 2.430 122.947 120.570 -0.089 0.000 2.452 208 I HA 0.237 4.407 4.170 -0.000 0.000 0.287 208 I C -2.185 173.874 176.117 -0.097 0.000 1.079 208 I CA -2.149 59.004 61.300 -0.244 0.000 1.387 208 I CB 0.409 38.215 38.000 -0.323 0.000 1.404 208 I HN 0.454 nan 8.210 nan 0.000 0.522 209 P HA 0.055 nan 4.420 nan 0.000 0.267 209 P C 0.098 177.382 177.300 -0.027 0.000 1.209 209 P CA -0.211 62.862 63.100 -0.045 0.000 0.763 209 P CB 0.438 32.106 31.700 -0.053 0.000 0.816 210 K N 2.091 122.481 120.400 -0.017 0.000 2.280 210 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 210 K C 0.708 177.309 176.600 0.002 0.000 1.047 210 K CA 1.332 57.615 56.287 -0.008 0.000 0.942 210 K CB -0.188 32.309 32.500 -0.005 0.000 0.739 210 K HN 0.605 nan 8.250 nan 0.000 0.457 211 D N -0.253 120.153 120.400 0.010 0.000 2.358 211 D HA 0.005 4.645 4.640 -0.000 0.000 0.224 211 D C -0.006 176.326 176.300 0.053 0.000 1.123 211 D CA -0.310 53.705 54.000 0.025 0.000 0.833 211 D CB -0.376 40.443 40.800 0.031 0.000 0.946 211 D HN -0.162 nan 8.370 nan 0.000 0.505 212 N N 2.531 121.262 118.700 0.050 0.000 2.453 212 N HA 0.167 4.907 4.740 -0.000 0.000 0.253 212 N C -2.266 173.273 175.510 0.049 0.000 1.252 212 N CA -1.168 51.942 53.050 0.101 0.000 0.917 212 N CB 0.442 38.982 38.487 0.089 0.000 1.117 212 N HN 0.090 nan 8.380 nan 0.000 0.442 213 P HA 0.018 nan 4.420 nan 0.000 0.269 213 P C -0.618 176.555 177.300 -0.212 0.000 1.215 213 P CA -0.187 62.810 63.100 -0.172 0.000 0.780 213 P CB 0.609 32.104 31.700 -0.342 0.000 0.898 214 S N 1.493 117.015 115.700 -0.295 0.000 2.508 214 S HA 0.584 5.054 4.470 -0.000 0.000 0.284 214 S C -1.211 173.164 174.600 -0.375 0.000 1.192 214 S CA -0.545 57.538 58.200 -0.196 0.000 1.070 214 S CB -0.549 62.589 63.200 -0.104 0.000 1.004 214 S HN 0.230 nan 8.310 nan 0.000 0.493 215 F N 3.175 123.152 119.950 0.045 0.000 2.518 215 F HA 0.419 4.946 4.527 -0.000 0.000 0.323 215 F C 0.779 176.610 175.800 0.051 0.000 1.129 215 F CA -0.769 57.262 58.000 0.051 0.000 0.920 215 F CB 1.319 40.362 39.000 0.073 0.000 1.160 215 F HN 0.789 nan 8.300 nan 0.000 0.440 216 N N 1.923 120.750 118.700 0.212 0.000 2.721 216 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 216 N C 0.864 176.432 175.510 0.096 0.000 1.072 216 N CA 0.665 53.794 53.050 0.133 0.000 0.710 216 N CB -0.864 37.705 38.487 0.137 0.000 0.993 216 N HN 1.177 nan 8.380 nan 0.000 0.547 217 G N -2.485 106.358 108.800 0.071 0.000 2.162 217 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 217 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 217 G C -0.043 174.891 174.900 0.057 0.000 0.976 217 G CA 0.319 45.447 45.100 0.046 0.000 0.655 217 G HN 0.478 nan 8.290 nan 0.000 0.533 218 V N 0.411 120.380 119.914 0.091 0.000 2.588 218 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 218 V C 0.309 176.475 176.094 0.120 0.000 1.042 218 V CA -0.922 61.438 62.300 0.101 0.000 0.877 218 V CB 2.152 34.050 31.823 0.125 0.000 0.996 218 V HN 0.250 nan 8.190 nan 0.000 0.425 219 V N 4.707 124.672 119.914 0.084 0.000 2.385 219 V HA 0.578 4.698 4.120 -0.000 0.000 0.269 219 V C 0.546 176.698 176.094 0.095 0.000 1.043 219 V CA 0.219 62.567 62.300 0.081 0.000 0.906 219 V CB 1.101 32.944 31.823 0.033 0.000 0.995 219 V HN 1.100 nan 8.190 nan 0.000 0.467 220 S N 2.634 118.420 115.700 0.144 0.000 2.921 220 S HA 0.427 4.897 4.470 -0.000 0.000 0.315 220 S C 0.730 175.352 174.600 0.036 0.000 1.087 220 S CA -0.590 57.697 58.200 0.145 0.000 0.877 220 S CB 0.887 64.305 63.200 0.362 0.000 1.340 220 S HN 0.633 nan 8.310 nan 0.000 0.622 221 H N -0.284 118.866 119.070 0.133 0.000 2.546 221 H HA 0.366 4.922 4.556 -0.000 0.000 0.277 221 H C -0.035 175.205 175.328 -0.146 0.000 1.004 221 H CA 0.552 56.562 56.048 -0.064 0.000 1.231 221 H CB -0.468 29.193 29.762 -0.168 0.000 1.382 221 H HN 0.320 nan 8.280 nan 0.000 0.580 222 I N 0.861 121.411 120.570 -0.033 0.000 2.618 222 I HA -0.192 3.978 4.170 -0.000 0.000 0.284 222 I C 0.847 177.140 176.117 0.294 0.000 1.146 222 I CA 0.350 61.658 61.300 0.013 0.000 1.425 222 I CB 0.511 38.494 38.000 -0.027 0.000 1.383 222 I HN 0.225 nan 8.210 nan 0.000 0.562 223 Y N 5.550 125.935 120.300 0.140 0.000 2.422 223 Y HA 0.090 4.640 4.550 -0.000 0.000 0.291 223 Y C 1.144 177.271 175.900 0.379 0.000 1.144 223 Y CA 0.551 58.793 58.100 0.237 0.000 1.208 223 Y CB 0.487 39.043 38.460 0.160 0.000 1.195 223 Y HN 0.638 nan 8.280 nan 0.000 0.535 224 T N 0.147 114.901 114.554 0.334 0.000 2.901 224 T HA 0.607 4.957 4.350 -0.000 0.000 0.293 224 T C -0.826 173.988 174.700 0.190 0.000 1.084 224 T CA -0.506 61.788 62.100 0.325 0.000 1.008 224 T CB 1.891 71.017 68.868 0.430 0.000 1.170 224 T HN 0.351 nan 8.240 nan 0.000 0.509 225 L N -1.953 119.316 121.223 0.077 0.000 2.301 225 L HA 0.900 5.240 4.340 -0.000 0.000 0.249 225 L C 0.486 177.277 176.870 -0.131 0.000 1.069 225 L CA -0.811 54.000 54.840 -0.048 0.000 0.865 225 L CB 1.117 43.008 42.059 -0.280 0.000 1.467 225 L HN 1.259 nan 8.230 nan 0.000 0.419 226 G N 0.349 109.097 108.800 -0.087 0.000 2.248 226 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.263 226 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.263 226 G C -0.329 174.477 174.900 -0.157 0.000 1.082 226 G CA 0.119 45.176 45.100 -0.071 0.000 0.863 226 G HN 0.917 nan 8.290 nan 0.000 0.495 227 H N -1.354 117.798 119.070 0.136 0.000 2.573 227 H HA 0.539 5.095 4.556 -0.000 0.000 0.351 227 H C 1.007 176.287 175.328 -0.080 0.000 1.163 227 H CA -0.235 55.816 56.048 0.005 0.000 1.205 227 H CB 1.991 31.698 29.762 -0.092 0.000 1.605 227 H HN 0.282 nan 8.280 nan 0.000 0.525 228 R N 0.797 121.108 120.500 -0.315 0.000 2.009 228 R HA 0.037 4.377 4.340 -0.000 0.000 0.206 228 R C -0.194 175.831 176.300 -0.458 0.000 1.356 228 R CA 0.331 55.986 56.100 -0.742 0.000 1.088 228 R CB 0.352 29.629 30.300 -1.705 0.000 0.959 228 R HN 0.415 nan 8.270 nan 0.000 0.469 229 N N 1.404 119.794 118.700 -0.517 0.000 2.750 229 N HA 0.241 4.981 4.740 -0.000 0.000 0.253 229 N C -2.775 172.564 175.510 -0.286 0.000 1.408 229 N CA -2.070 50.745 53.050 -0.393 0.000 0.780 229 N CB 1.799 39.944 38.487 -0.569 0.000 1.191 229 N HN 0.096 nan 8.380 nan 0.000 0.511 230 P HA 0.179 nan 4.420 nan 0.000 0.268 230 P C -0.112 177.056 177.300 -0.220 0.000 1.541 230 P CA 0.135 63.078 63.100 -0.262 0.000 1.093 230 P CB 0.601 32.076 31.700 -0.375 0.000 1.551 231 Q N 1.304 121.004 119.800 -0.166 0.000 2.392 231 Q HA 0.167 4.507 4.340 -0.000 0.000 0.203 231 Q C 1.041 176.977 176.000 -0.108 0.000 0.917 231 Q CA 0.118 55.853 55.803 -0.112 0.000 0.939 231 Q CB 0.497 29.195 28.738 -0.067 0.000 1.063 231 Q HN 0.450 nan 8.270 nan 0.000 0.516 232 G N 0.800 109.520 108.800 -0.133 0.000 2.470 232 G HA2 0.572 4.532 3.960 -0.000 0.000 0.320 232 G HA3 0.572 4.532 3.960 -0.000 0.000 0.320 232 G C -1.716 173.088 174.900 -0.160 0.000 1.245 232 G CA -0.271 44.761 45.100 -0.112 0.000 0.935 232 G HN 0.021 nan 8.290 nan 0.000 0.476 233 L N 1.796 122.933 121.223 -0.143 0.000 2.562 233 L HA 0.802 5.142 4.340 -0.000 0.000 0.266 233 L C -0.597 176.156 176.870 -0.195 0.000 0.949 233 L CA -0.346 54.366 54.840 -0.213 0.000 0.879 233 L CB 1.894 43.826 42.059 -0.212 0.000 1.278 233 L HN 0.964 nan 8.230 nan 0.000 0.404 234 A N 4.020 126.664 122.820 -0.293 0.000 2.488 234 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 234 A C -1.499 175.854 177.584 -0.385 0.000 1.045 234 A CA -0.396 51.498 52.037 -0.239 0.000 0.703 234 A CB 0.678 19.580 19.000 -0.164 0.000 1.271 234 A HN 0.440 nan 8.150 nan 0.000 0.400 235 F N 1.664 121.466 119.950 -0.247 0.000 2.389 235 F HA 0.471 4.998 4.527 -0.000 0.000 0.337 235 F C 1.694 177.295 175.800 -0.332 0.000 1.112 235 F CA 0.934 58.762 58.000 -0.286 0.000 1.192 235 F CB 1.661 40.499 39.000 -0.271 0.000 1.185 235 F HN 0.683 nan 8.300 nan 0.000 0.552 236 T N -0.199 114.221 114.554 -0.223 0.000 2.881 236 T HA 0.314 4.664 4.350 -0.000 0.000 0.278 236 T C -2.025 172.476 174.700 -0.331 0.000 0.982 236 T CA -1.827 59.957 62.100 -0.527 0.000 0.989 236 T CB 1.460 69.708 68.868 -1.034 0.000 1.058 236 T HN 0.275 nan 8.240 nan 0.000 0.529 237 P HA -0.001 nan 4.420 nan 0.000 0.222 237 P C 0.803 178.046 177.300 -0.096 0.000 1.147 237 P CA 0.620 63.627 63.100 -0.155 0.000 0.790 237 P CB -0.088 31.570 31.700 -0.070 0.000 0.780 238 N N -1.315 117.322 118.700 -0.104 0.000 2.279 238 N HA 0.153 4.893 4.740 -0.000 0.000 0.226 238 N C 1.037 176.531 175.510 -0.028 0.000 1.126 238 N CA 0.234 53.268 53.050 -0.027 0.000 0.846 238 N CB -0.670 37.846 38.487 0.048 0.000 1.050 238 N HN 0.103 nan 8.380 nan 0.000 0.502 239 G N 0.080 108.857 108.800 -0.039 0.000 2.157 239 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 239 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 239 G C -0.182 174.796 174.900 0.130 0.000 0.979 239 G CA 0.145 45.262 45.100 0.029 0.000 0.650 239 G HN 0.478 nan 8.290 nan 0.000 0.529 240 K N -0.625 119.788 120.400 0.021 0.000 2.107 240 K HA 0.626 4.946 4.320 -0.000 0.000 0.251 240 K C -0.426 176.069 176.600 -0.175 0.000 1.012 240 K CA -0.725 55.543 56.287 -0.031 0.000 0.920 240 K CB 1.301 33.767 32.500 -0.057 0.000 1.033 240 K HN 0.125 nan 8.250 nan 0.000 0.478 241 L N 3.324 124.359 121.223 -0.313 0.000 2.318 241 L HA 0.347 4.687 4.340 -0.000 0.000 0.277 241 L C -1.202 175.416 176.870 -0.420 0.000 1.008 241 L CA -0.223 54.206 54.840 -0.686 0.000 0.846 241 L CB 0.596 42.160 42.059 -0.824 0.000 1.220 241 L HN 0.494 nan 8.230 nan 0.000 0.423 242 L N 3.974 124.960 121.223 -0.395 0.000 2.375 242 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 242 L C -0.161 176.545 176.870 -0.273 0.000 1.058 242 L CA -0.530 54.157 54.840 -0.255 0.000 0.803 242 L CB 1.531 43.481 42.059 -0.181 0.000 1.212 242 L HN 0.588 nan 8.230 nan 0.000 0.451 243 Q N 1.157 120.828 119.800 -0.215 0.000 2.435 243 Q HA 0.441 4.781 4.340 -0.000 0.000 0.282 243 Q C -1.780 174.111 176.000 -0.180 0.000 1.020 243 Q CA -0.523 55.142 55.803 -0.229 0.000 0.820 243 Q CB 2.647 31.207 28.738 -0.296 0.000 1.436 243 Q HN 0.734 nan 8.270 nan 0.000 0.395 244 S N 1.325 116.923 115.700 -0.171 0.000 2.568 244 S HA 0.797 5.267 4.470 -0.000 0.000 0.293 244 S C -0.908 173.586 174.600 -0.177 0.000 1.089 244 S CA -0.605 57.503 58.200 -0.153 0.000 0.945 244 S CB 2.413 65.546 63.200 -0.112 0.000 1.077 244 S HN 0.639 nan 8.310 nan 0.000 0.485 245 E N 0.855 120.945 120.200 -0.183 0.000 2.321 245 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 245 E C -1.373 175.081 176.600 -0.244 0.000 0.902 245 E CA -0.544 55.726 56.400 -0.218 0.000 0.758 245 E CB 1.662 31.241 29.700 -0.202 0.000 1.213 245 E HN 0.762 nan 8.360 nan 0.000 0.426 246 Q N 1.846 121.476 119.800 -0.283 0.000 2.286 246 Q HA 0.373 4.713 4.340 -0.000 0.000 0.257 246 Q C 0.159 175.899 176.000 -0.432 0.000 0.941 246 Q CA -0.202 55.423 55.803 -0.297 0.000 0.912 246 Q CB 1.642 30.219 28.738 -0.267 0.000 1.192 246 Q HN 0.616 nan 8.270 nan 0.000 0.410 247 G N 2.865 111.447 108.800 -0.364 0.000 2.557 247 G HA2 0.413 4.373 3.960 -0.000 0.000 0.302 247 G HA3 0.413 4.373 3.960 -0.000 0.000 0.302 247 G C -2.119 172.571 174.900 -0.349 0.000 1.311 247 G CA -0.991 43.831 45.100 -0.462 0.000 1.030 247 G HN 0.372 nan 8.290 nan 0.000 0.509 248 P HA 0.022 nan 4.420 nan 0.000 0.239 248 P C 0.493 177.736 177.300 -0.096 0.000 1.215 248 P CA 0.429 63.458 63.100 -0.118 0.000 0.654 248 P CB 0.545 32.263 31.700 0.031 0.000 1.146 249 N N -0.998 117.500 118.700 -0.337 0.000 2.463 249 N HA 0.009 4.749 4.740 -0.000 0.000 0.181 249 N C 0.701 176.158 175.510 -0.089 0.000 1.078 249 N CA 0.374 53.088 53.050 -0.560 0.000 0.902 249 N CB -0.230 37.313 38.487 -1.572 0.000 0.970 249 N HN 0.360 nan 8.380 nan 0.000 0.451 250 S N -1.765 113.895 115.700 -0.068 0.000 2.720 250 S HA 0.390 4.860 4.470 -0.000 0.000 0.287 250 S C -1.066 173.495 174.600 -0.065 0.000 1.168 250 S CA -0.877 57.330 58.200 0.013 0.000 0.832 250 S CB 1.892 65.137 63.200 0.074 0.000 1.166 250 S HN 0.081 nan 8.310 nan 0.000 0.493 251 D N 0.884 121.251 120.400 -0.056 0.000 2.699 251 D HA -0.101 4.539 4.640 -0.000 0.000 0.239 251 D C -1.054 175.130 176.300 -0.193 0.000 1.136 251 D CA 1.053 54.983 54.000 -0.118 0.000 0.668 251 D CB -1.264 39.465 40.800 -0.118 0.000 1.060 251 D HN 0.588 nan 8.370 nan 0.000 0.429 252 D N 1.125 121.405 120.400 -0.200 0.000 2.400 252 D HA 0.176 4.816 4.640 -0.000 0.000 0.238 252 D C 0.873 177.030 176.300 -0.238 0.000 1.157 252 D CA 0.751 54.613 54.000 -0.230 0.000 0.889 252 D CB 0.779 41.442 40.800 -0.227 0.000 1.199 252 D HN 0.273 nan 8.370 nan 0.000 0.436 253 E N 0.356 120.423 120.200 -0.221 0.000 2.343 253 E HA 0.442 4.792 4.350 -0.000 0.000 0.270 253 E C -0.614 175.880 176.600 -0.178 0.000 0.895 253 E CA -0.838 55.441 56.400 -0.202 0.000 0.767 253 E CB 2.076 31.674 29.700 -0.170 0.000 1.248 253 E HN 0.189 nan 8.360 nan 0.000 0.440 254 I N 2.607 123.081 120.570 -0.161 0.000 2.355 254 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 254 I C -0.421 175.634 176.117 -0.103 0.000 0.999 254 I CA -0.626 60.596 61.300 -0.131 0.000 1.163 254 I CB 0.579 38.508 38.000 -0.117 0.000 1.316 254 I HN 0.406 nan 8.210 nan 0.000 0.454 255 N N 5.026 123.665 118.700 -0.101 0.000 2.362 255 N HA 0.473 5.213 4.740 -0.000 0.000 0.299 255 N C -0.965 174.507 175.510 -0.064 0.000 1.170 255 N CA -0.649 52.371 53.050 -0.049 0.000 0.825 255 N CB 3.133 41.587 38.487 -0.056 0.000 1.299 255 N HN 0.364 nan 8.380 nan 0.000 0.502 256 L N 2.385 123.616 121.223 0.014 0.000 2.265 256 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 256 L C -0.756 176.152 176.870 0.064 0.000 1.033 256 L CA -0.435 54.405 54.840 -0.001 0.000 0.814 256 L CB 0.360 42.431 42.059 0.020 0.000 1.203 256 L HN 0.365 nan 8.230 nan 0.000 0.423 257 I N 6.785 127.327 120.570 -0.047 0.000 2.379 257 I HA 0.212 4.382 4.170 -0.000 0.000 0.290 257 I C -0.154 176.042 176.117 0.131 0.000 1.063 257 I CA -0.114 61.180 61.300 -0.009 0.000 1.351 257 I CB 0.966 38.895 38.000 -0.118 0.000 1.410 257 I HN 0.288 nan 8.210 nan 0.000 0.505 258 V N 7.169 127.209 119.914 0.209 0.000 2.448 258 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 258 V C 0.527 176.578 176.094 -0.070 0.000 1.025 258 V CA -1.211 61.149 62.300 0.101 0.000 0.859 258 V CB 1.985 33.857 31.823 0.081 0.000 0.988 258 V HN 0.679 nan 8.190 nan 0.000 0.431 259 K N 3.378 123.640 120.400 -0.231 0.000 2.504 259 K HA 0.144 4.464 4.320 -0.000 0.000 0.278 259 K C 1.189 177.596 176.600 -0.321 0.000 1.025 259 K CA 1.333 57.241 56.287 -0.632 0.000 1.093 259 K CB -0.128 32.236 32.500 -0.227 0.000 0.873 259 K HN 1.200 nan 8.250 nan 0.000 0.483 260 G N 2.540 111.167 108.800 -0.287 0.000 2.184 260 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.264 260 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.264 260 G C 0.403 175.407 174.900 0.172 0.000 0.975 260 G CA 0.040 45.067 45.100 -0.122 0.000 0.642 260 G HN 0.984 nan 8.290 nan 0.000 0.536 261 G N -0.439 108.462 108.800 0.169 0.000 2.527 261 G HA2 0.412 4.372 3.960 -0.000 0.000 0.248 261 G HA3 0.412 4.372 3.960 -0.000 0.000 0.248 261 G C -0.102 174.926 174.900 0.213 0.000 1.231 261 G CA 0.230 45.399 45.100 0.114 0.000 0.838 261 G HN 0.445 nan 8.290 nan 0.000 0.570 262 N N 0.453 119.147 118.700 -0.009 0.000 2.446 262 N HA 0.202 4.942 4.740 -0.000 0.000 0.265 262 N C -0.593 174.834 175.510 -0.140 0.000 0.975 262 N CA -0.676 52.430 53.050 0.092 0.000 0.928 262 N CB 1.125 39.775 38.487 0.271 0.000 1.160 262 N HN 0.413 nan 8.380 nan 0.000 0.495 263 Y N 1.908 122.159 120.300 -0.082 0.000 2.470 263 Y HA 0.232 4.782 4.550 -0.000 0.000 0.284 263 Y C 1.875 177.838 175.900 0.106 0.000 1.188 263 Y CA 0.495 58.523 58.100 -0.121 0.000 1.269 263 Y CB 0.131 38.331 38.460 -0.433 0.000 1.094 263 Y HN 0.823 nan 8.280 nan 0.000 0.518 264 G N -0.629 108.316 108.800 0.243 0.000 2.347 264 G HA2 -0.335 3.624 3.960 -0.000 0.000 0.247 264 G HA3 -0.335 3.624 3.960 -0.000 0.000 0.247 264 G C 0.491 175.151 174.900 -0.401 0.000 1.037 264 G CA 0.119 45.161 45.100 -0.097 0.000 0.622 264 G HN 0.471 nan 8.290 nan 0.000 0.521 265 W N 3.148 124.253 121.300 -0.326 0.000 2.193 265 W HA 0.398 5.058 4.660 -0.000 0.000 0.338 265 W C -1.451 174.821 176.519 -0.410 0.000 1.310 265 W CA -0.745 56.381 57.345 -0.365 0.000 1.243 265 W CB 1.207 30.523 29.460 -0.239 0.000 1.165 265 W HN 0.163 nan 8.180 nan 0.000 0.566 266 P HA -0.011 nan 4.420 nan 0.000 0.267 266 P C 0.631 177.018 177.300 -1.522 0.000 1.289 266 P CA 0.492 62.259 63.100 -2.221 0.000 0.866 266 P CB 0.216 30.597 31.700 -2.198 0.000 1.309 267 N N 0.086 118.004 118.700 -1.302 0.000 2.244 267 N HA 0.006 4.746 4.740 -0.000 0.000 0.183 267 N C 0.320 175.471 175.510 -0.597 0.000 1.016 267 N CA 0.993 53.404 53.050 -1.065 0.000 0.866 267 N CB 0.324 37.783 38.487 -1.713 0.000 0.980 267 N HN 0.094 nan 8.380 nan 0.000 0.430 268 V N 0.463 120.016 119.914 -0.602 0.000 2.638 268 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 268 V C -0.646 175.360 176.094 -0.147 0.000 1.052 268 V CA -1.080 61.048 62.300 -0.287 0.000 0.885 268 V CB 1.733 33.260 31.823 -0.493 0.000 0.999 268 V HN 0.046 nan 8.190 nan 0.000 0.424 269 A N 3.516 126.221 122.820 -0.192 0.000 2.256 269 A HA 0.869 5.189 4.320 -0.000 0.000 0.317 269 A C 0.788 178.315 177.584 -0.095 0.000 1.318 269 A CA 0.394 52.276 52.037 -0.260 0.000 0.894 269 A CB 0.373 18.901 19.000 -0.787 0.000 1.165 269 A HN 2.125 nan 8.150 nan 0.000 0.525 270 G N 1.661 110.414 108.800 -0.078 0.000 2.509 270 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.259 270 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.259 270 G C -0.022 174.847 174.900 -0.052 0.000 1.169 270 G CA 0.255 45.264 45.100 -0.151 0.000 0.953 270 G HN 0.989 nan 8.290 nan 0.000 0.563 271 Y N 1.209 121.603 120.300 0.156 0.000 2.357 271 Y HA 0.437 4.987 4.550 -0.000 0.000 0.340 271 Y C 1.401 177.420 175.900 0.198 0.000 1.260 271 Y CA 0.615 58.848 58.100 0.221 0.000 1.425 271 Y CB 0.641 39.186 38.460 0.142 0.000 1.326 271 Y HN 0.489 nan 8.280 nan 0.000 0.580 272 K N 2.543 123.179 120.400 0.394 0.000 2.111 272 K HA 0.013 4.333 4.320 -0.000 0.000 0.249 272 K C -0.833 175.868 176.600 0.168 0.000 1.157 272 K CA -0.068 56.303 56.287 0.141 0.000 1.048 272 K CB -0.379 32.123 32.500 0.003 0.000 1.498 272 K HN 0.783 nan 8.250 nan 0.000 0.344 273 D N 0.858 121.362 120.400 0.173 0.000 2.520 273 D HA 0.001 4.640 4.640 -0.000 0.000 0.223 273 D C -0.382 175.985 176.300 0.112 0.000 1.186 273 D CA -0.270 53.813 54.000 0.140 0.000 0.821 273 D CB 0.208 41.104 40.800 0.160 0.000 1.072 273 D HN 0.326 nan 8.370 nan 0.000 0.518 274 D N -0.054 120.417 120.400 0.118 0.000 2.811 274 D HA -0.180 4.460 4.640 -0.000 0.000 0.231 274 D C -0.744 175.621 176.300 0.110 0.000 1.157 274 D CA 1.038 55.099 54.000 0.101 0.000 0.716 274 D CB -1.729 39.112 40.800 0.068 0.000 1.077 274 D HN 0.276 nan 8.370 nan 0.000 0.428 275 S N -1.231 114.555 115.700 0.142 0.000 2.594 275 S HA 0.519 4.989 4.470 -0.000 0.000 0.322 275 S C 1.158 175.864 174.600 0.177 0.000 1.085 275 S CA 0.565 58.847 58.200 0.137 0.000 1.116 275 S CB 1.071 64.343 63.200 0.120 0.000 0.979 275 S HN 0.759 nan 8.310 nan 0.000 0.465 276 G N 3.232 112.143 108.800 0.184 0.000 2.179 276 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 276 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 276 G C -0.290 174.808 174.900 0.331 0.000 0.977 276 G CA 0.761 46.016 45.100 0.258 0.000 0.641 276 G HN 1.096 nan 8.290 nan 0.000 0.533 277 Y N 0.092 120.458 120.300 0.111 0.000 2.544 277 Y HA 0.666 5.216 4.550 -0.000 0.000 0.342 277 Y C -0.617 175.312 175.900 0.048 0.000 1.062 277 Y CA -0.181 57.959 58.100 0.065 0.000 1.023 277 Y CB 1.597 40.096 38.460 0.065 0.000 1.308 277 Y HN 0.970 nan 8.280 nan 0.000 0.457 278 A N 3.492 125.815 122.820 -0.829 0.000 2.572 278 A HA 0.536 4.856 4.320 -0.000 0.000 0.295 278 A C -2.606 174.395 177.584 -0.971 0.000 1.072 278 A CA -0.659 50.992 52.037 -0.644 0.000 0.691 278 A CB 1.023 19.853 19.000 -0.283 0.000 1.291 278 A HN 0.742 nan 8.150 nan 0.000 0.404 279 Y N 2.063 121.975 120.300 -0.646 0.000 2.504 279 Y HA 0.548 5.098 4.550 -0.000 0.000 0.351 279 Y C 0.214 175.911 175.900 -0.338 0.000 0.988 279 Y CA -1.200 56.614 58.100 -0.478 0.000 1.239 279 Y CB 0.301 38.577 38.460 -0.307 0.000 1.128 279 Y HN 0.833 nan 8.280 nan 0.000 0.525 280 A N 5.934 128.485 122.820 -0.448 0.000 2.260 280 A HA 0.286 4.606 4.320 -0.000 0.000 0.312 280 A C -0.293 176.843 177.584 -0.747 0.000 1.321 280 A CA -0.742 50.942 52.037 -0.587 0.000 0.928 280 A CB -0.212 18.548 19.000 -0.401 0.000 1.158 280 A HN 0.744 nan 8.150 nan 0.000 0.542 281 N N 2.778 120.923 118.700 -0.924 0.000 2.602 281 N HA 0.181 4.921 4.740 -0.000 0.000 0.238 281 N C 0.150 175.422 175.510 -0.397 0.000 1.084 281 N CA -0.298 52.352 53.050 -0.667 0.000 0.952 281 N CB -0.168 37.914 38.487 -0.675 0.000 1.244 281 N HN 0.586 nan 8.380 nan 0.000 0.512 282 Y N 0.930 121.128 120.300 -0.170 0.000 2.333 282 Y HA -0.221 4.329 4.550 -0.000 0.000 0.290 282 Y C 2.512 178.468 175.900 0.094 0.000 1.144 282 Y CA 1.476 59.503 58.100 -0.122 0.000 1.228 282 Y CB -0.194 37.994 38.460 -0.453 0.000 0.985 282 Y HN 0.606 nan 8.280 nan 0.000 0.542 283 S N -0.365 115.448 115.700 0.188 0.000 2.442 283 S HA -0.119 4.351 4.470 -0.000 0.000 0.236 283 S C 1.795 176.485 174.600 0.150 0.000 1.007 283 S CA 0.796 59.129 58.200 0.221 0.000 0.965 283 S CB -0.440 62.864 63.200 0.173 0.000 0.773 283 S HN 0.322 nan 8.310 nan 0.000 0.504 284 A N 0.542 123.397 122.820 0.057 0.000 2.423 284 A HA 0.785 5.105 4.320 -0.000 0.000 0.246 284 A C 0.923 178.507 177.584 0.000 0.000 1.278 284 A CA 0.056 52.102 52.037 0.014 0.000 0.903 284 A CB -0.518 18.457 19.000 -0.040 0.000 0.997 284 A HN 0.740 nan 8.150 nan 0.000 0.510 285 A N -0.739 122.115 122.820 0.056 0.000 2.386 285 A HA 0.553 4.873 4.320 -0.000 0.000 0.248 285 A C 1.593 179.213 177.584 0.059 0.000 1.082 285 A CA 0.262 52.331 52.037 0.054 0.000 0.789 285 A CB 0.121 19.232 19.000 0.185 0.000 1.025 285 A HN 1.193 nan 8.150 nan 0.000 0.490 286 A N 1.506 124.344 122.820 0.029 0.000 2.024 286 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 286 A C 0.769 178.356 177.584 0.005 0.000 1.164 286 A CA 1.913 53.958 52.037 0.012 0.000 0.643 286 A CB -0.835 18.168 19.000 0.005 0.000 0.806 286 A HN 1.368 nan 8.150 nan 0.000 0.451 287 N N -4.047 114.658 118.700 0.008 0.000 2.961 287 N HA 0.281 5.021 4.740 -0.000 0.000 0.245 287 N C -0.644 174.764 175.510 -0.170 0.000 1.404 287 N CA -0.743 52.269 53.050 -0.064 0.000 0.880 287 N CB 0.586 39.044 38.487 -0.048 0.000 1.461 287 N HN -0.092 nan 8.380 nan 0.000 0.510 288 K N -0.566 119.606 120.400 -0.379 0.000 2.505 288 K HA 0.073 4.393 4.320 -0.000 0.000 0.192 288 K C 0.567 176.896 176.600 -0.453 0.000 1.025 288 K CA 0.299 56.035 56.287 -0.918 0.000 1.086 288 K CB 0.079 32.022 32.500 -0.929 0.000 0.840 288 K HN 0.556 nan 8.250 nan 0.000 0.514 289 S N 0.668 116.285 115.700 -0.138 0.000 2.548 289 S HA 0.141 4.611 4.470 -0.000 0.000 0.215 289 S C 0.675 175.337 174.600 0.104 0.000 0.976 289 S CA -0.361 57.835 58.200 -0.007 0.000 0.908 289 S CB 0.048 63.240 63.200 -0.013 0.000 0.781 289 S HN 0.123 nan 8.310 nan 0.000 0.519 290 I N 2.729 123.414 120.570 0.191 0.000 2.692 290 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 290 I C 0.269 176.570 176.117 0.307 0.000 1.159 290 I CA -0.249 61.204 61.300 0.256 0.000 1.423 290 I CB 0.508 38.692 38.000 0.306 0.000 1.380 290 I HN 0.026 nan 8.210 nan 0.000 0.580 291 K N 4.018 124.537 120.400 0.197 0.000 2.110 291 K HA 0.217 4.537 4.320 -0.000 0.000 0.263 291 K C -0.624 176.036 176.600 0.099 0.000 0.975 291 K CA -0.630 55.731 56.287 0.123 0.000 0.895 291 K CB 0.957 33.509 32.500 0.086 0.000 1.060 291 K HN 0.411 nan 8.250 nan 0.000 0.448 292 D N 3.156 123.515 120.400 -0.069 0.000 2.339 292 D HA 0.074 4.714 4.640 -0.000 0.000 0.241 292 D C 0.962 177.262 176.300 0.001 0.000 1.183 292 D CA -0.126 53.783 54.000 -0.151 0.000 0.859 292 D CB 0.579 41.124 40.800 -0.425 0.000 1.067 292 D HN 0.358 nan 8.370 nan 0.000 0.484 293 L N 3.566 124.833 121.223 0.074 0.000 2.450 293 L HA -0.058 4.282 4.340 -0.000 0.000 0.224 293 L C 1.521 178.439 176.870 0.079 0.000 1.149 293 L CA 0.718 55.606 54.840 0.079 0.000 0.816 293 L CB -0.522 41.589 42.059 0.086 0.000 0.932 293 L HN 0.665 nan 8.230 nan 0.000 0.449 294 A N -0.073 122.771 122.820 0.041 0.000 2.822 294 A HA -0.219 4.101 4.320 -0.000 0.000 0.287 294 A C 1.052 178.590 177.584 -0.077 0.000 1.479 294 A CA 0.793 52.841 52.037 0.019 0.000 0.779 294 A CB -1.510 17.605 19.000 0.191 0.000 1.022 294 A HN 0.544 nan 8.150 nan 0.000 0.532 295 Q N -0.607 119.143 119.800 -0.083 0.000 2.189 295 Q HA 0.156 4.496 4.340 -0.000 0.000 0.221 295 Q C 0.626 176.451 176.000 -0.292 0.000 0.848 295 Q CA 0.249 56.003 55.803 -0.081 0.000 1.007 295 Q CB 0.169 28.971 28.738 0.106 0.000 1.116 295 Q HN 0.847 nan 8.270 nan 0.000 0.481 296 N N 0.469 118.909 118.700 -0.433 0.000 2.741 296 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 296 N C 0.721 176.125 175.510 -0.177 0.000 1.115 296 N CA 1.520 54.377 53.050 -0.321 0.000 0.724 296 N CB -1.063 37.070 38.487 -0.590 0.000 1.090 296 N HN 0.608 nan 8.380 nan 0.000 0.558 297 G N -3.004 105.708 108.800 -0.147 0.000 2.205 297 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.261 297 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.261 297 G C 0.992 175.812 174.900 -0.134 0.000 0.980 297 G CA 0.540 45.522 45.100 -0.197 0.000 0.632 297 G HN 0.559 nan 8.290 nan 0.000 0.533 298 V N 0.088 119.976 119.914 -0.043 0.000 2.453 298 V HA 0.144 4.264 4.120 -0.000 0.000 0.247 298 V C 1.387 177.495 176.094 0.024 0.000 1.048 298 V CA 2.168 64.484 62.300 0.025 0.000 1.049 298 V CB -0.103 31.804 31.823 0.140 0.000 0.672 298 V HN 0.415 nan 8.190 nan 0.000 0.457 299 K N 0.437 120.858 120.400 0.034 0.000 2.471 299 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 299 K C -1.282 175.334 176.600 0.026 0.000 0.938 299 K CA -0.264 56.042 56.287 0.032 0.000 0.796 299 K CB 2.708 35.244 32.500 0.059 0.000 1.161 299 K HN 0.148 nan 8.250 nan 0.000 0.425 300 V N -1.074 118.845 119.914 0.009 0.000 3.040 300 V HA 0.800 4.920 4.120 -0.000 0.000 0.312 300 V C -0.141 175.970 176.094 0.027 0.000 1.115 300 V CA -1.201 61.112 62.300 0.022 0.000 0.998 300 V CB 1.629 33.424 31.823 -0.046 0.000 1.042 300 V HN 0.819 nan 8.190 nan 0.000 0.433 301 A N 2.036 124.895 122.820 0.066 0.000 2.425 301 A HA 0.743 5.063 4.320 -0.000 0.000 0.242 301 A C 0.884 178.482 177.584 0.023 0.000 1.077 301 A CA 0.236 52.309 52.037 0.060 0.000 0.781 301 A CB -0.023 19.040 19.000 0.105 0.000 1.020 301 A HN 2.398 nan 8.150 nan 0.000 0.494 302 A N 0.242 123.074 122.820 0.020 0.000 2.498 302 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 302 A C 1.519 179.105 177.584 0.003 0.000 1.068 302 A CA 0.815 52.853 52.037 0.001 0.000 0.766 302 A CB -0.600 18.404 19.000 0.007 0.000 1.003 302 A HN 2.739 nan 8.150 nan 0.000 0.497 303 G N 0.105 108.891 108.800 -0.024 0.000 2.179 303 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.220 303 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.220 303 G C 0.196 175.059 174.900 -0.063 0.000 0.990 303 G CA 0.171 45.257 45.100 -0.023 0.000 0.646 303 G HN 2.007 nan 8.290 nan 0.000 0.517 304 V N 2.598 122.432 119.914 -0.133 0.000 2.417 304 V HA 0.728 4.848 4.120 -0.000 0.000 0.291 304 V C -2.104 173.818 176.094 -0.286 0.000 1.024 304 V CA -2.146 59.983 62.300 -0.285 0.000 0.861 304 V CB 1.718 33.190 31.823 -0.586 0.000 0.985 304 V HN 0.106 nan 8.190 nan 0.000 0.436 305 P HA 0.271 nan 4.420 nan 0.000 0.271 305 P C -0.969 176.131 177.300 -0.333 0.000 1.220 305 P CA 0.120 63.073 63.100 -0.245 0.000 0.768 305 P CB 1.011 32.590 31.700 -0.203 0.000 0.848 306 V N 3.765 123.527 119.914 -0.253 0.000 2.555 306 V HA 0.454 4.574 4.120 -0.000 0.000 0.302 306 V C 0.137 176.124 176.094 -0.179 0.000 1.038 306 V CA -0.253 61.888 62.300 -0.266 0.000 0.887 306 V CB 2.205 33.902 31.823 -0.210 0.000 0.991 306 V HN 0.505 nan 8.190 nan 0.000 0.434 307 T N 4.583 119.040 114.554 -0.161 0.000 2.812 307 T HA 0.408 4.758 4.350 -0.000 0.000 0.282 307 T C -0.216 174.471 174.700 -0.022 0.000 0.990 307 T CA -0.779 61.294 62.100 -0.045 0.000 0.960 307 T CB 1.208 70.100 68.868 0.041 0.000 0.948 307 T HN 0.541 nan 8.240 nan 0.000 0.438 308 K N 2.035 122.432 120.400 -0.005 0.000 2.276 308 K HA 0.137 4.457 4.320 -0.000 0.000 0.259 308 K C 1.159 177.788 176.600 0.049 0.000 1.001 308 K CA -0.280 56.011 56.287 0.008 0.000 0.927 308 K CB 0.939 33.450 32.500 0.019 0.000 0.969 308 K HN 0.666 nan 8.250 nan 0.000 0.490 309 E N 0.542 120.776 120.200 0.056 0.000 2.153 309 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 309 E C 1.732 178.389 176.600 0.094 0.000 0.988 309 E CA 1.616 58.053 56.400 0.061 0.000 0.811 309 E CB 0.029 29.769 29.700 0.067 0.000 0.746 309 E HN 0.609 nan 8.360 nan 0.000 0.466 310 S N 0.366 116.111 115.700 0.075 0.000 2.522 310 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 310 S C 1.503 176.145 174.600 0.070 0.000 0.986 310 S CA 0.501 58.741 58.200 0.066 0.000 0.929 310 S CB 0.044 63.273 63.200 0.048 0.000 0.769 310 S HN 0.206 nan 8.310 nan 0.000 0.529 311 E N -0.286 119.969 120.200 0.092 0.000 2.447 311 E HA 0.097 4.447 4.350 -0.000 0.000 0.195 311 E C -0.023 176.661 176.600 0.140 0.000 1.028 311 E CA -0.467 55.983 56.400 0.084 0.000 0.876 311 E CB 0.101 29.839 29.700 0.064 0.000 0.885 311 E HN 0.670 nan 8.360 nan 0.000 0.500 312 W N 3.294 124.569 121.300 -0.043 0.000 2.264 312 W HA -0.018 4.642 4.660 -0.000 0.000 0.331 312 W C 0.129 176.620 176.519 -0.047 0.000 1.364 312 W CA -0.165 57.151 57.345 -0.049 0.000 1.253 312 W CB 0.514 29.915 29.460 -0.099 0.000 1.215 312 W HN -0.227 nan 8.180 nan 0.000 0.561 313 T N 4.200 118.561 114.554 -0.322 0.000 3.151 313 T HA 0.569 4.919 4.350 -0.000 0.000 0.332 313 T C 0.216 174.350 174.700 -0.943 0.000 1.245 313 T CA -0.453 61.369 62.100 -0.462 0.000 1.019 313 T CB 0.084 68.832 68.868 -0.199 0.000 1.109 313 T HN 0.643 nan 8.240 nan 0.000 0.621 314 G N 1.651 109.603 108.800 -1.413 0.000 2.417 314 G HA2 0.600 4.559 3.960 -0.000 0.000 0.334 314 G HA3 0.600 4.559 3.960 -0.000 0.000 0.334 314 G C -1.152 173.309 174.900 -0.732 0.000 1.150 314 G CA -1.085 42.915 45.100 -1.834 0.000 0.923 314 G HN 0.743 nan 8.290 nan 0.000 0.485 315 K N 0.427 120.591 120.400 -0.392 0.000 2.345 315 K HA 0.362 4.682 4.320 -0.000 0.000 0.255 315 K C -0.139 176.459 176.600 -0.002 0.000 0.934 315 K CA -0.640 55.564 56.287 -0.139 0.000 0.801 315 K CB 0.717 33.182 32.500 -0.057 0.000 1.137 315 K HN 0.375 nan 8.250 nan 0.000 0.424 316 N N 1.732 120.436 118.700 0.006 0.000 2.747 316 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 316 N C -0.959 174.572 175.510 0.035 0.000 1.107 316 N CA 0.746 53.809 53.050 0.022 0.000 0.707 316 N CB -1.765 36.753 38.487 0.050 0.000 1.054 316 N HN 0.539 nan 8.380 nan 0.000 0.555 317 F N 0.898 120.822 119.950 -0.044 0.000 2.578 317 F HA 0.320 4.847 4.527 -0.000 0.000 0.381 317 F C 0.194 175.930 175.800 -0.106 0.000 1.069 317 F CA -0.397 57.612 58.000 0.016 0.000 1.231 317 F CB 0.576 39.682 39.000 0.177 0.000 1.086 317 F HN -0.094 nan 8.300 nan 0.000 0.564 318 V N 9.021 128.242 119.914 -1.155 0.000 2.378 318 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 318 V C -2.009 173.292 176.094 -1.322 0.000 1.016 318 V CA -1.678 59.964 62.300 -1.097 0.000 0.840 318 V CB 1.374 32.549 31.823 -1.079 0.000 0.994 318 V HN 0.678 nan 8.190 nan 0.000 0.431 319 P HA 0.355 nan 4.420 nan 0.000 0.276 319 P C -2.739 174.405 177.300 -0.259 0.000 1.244 319 P CA -1.875 60.927 63.100 -0.497 0.000 0.801 319 P CB 0.405 32.062 31.700 -0.072 0.000 1.006 320 P HA 0.161 nan 4.420 nan 0.000 0.272 320 P C 1.042 178.266 177.300 -0.127 0.000 1.230 320 P CA -0.146 62.836 63.100 -0.197 0.000 0.788 320 P CB 0.921 32.427 31.700 -0.322 0.000 0.949 321 L N -0.288 120.900 121.223 -0.059 0.000 2.109 321 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 321 L C 1.427 178.310 176.870 0.023 0.000 1.086 321 L CA 1.434 56.273 54.840 -0.002 0.000 0.760 321 L CB -0.406 41.644 42.059 -0.016 0.000 0.910 321 L HN 0.489 nan 8.230 nan 0.000 0.437 322 K N -0.018 120.351 120.400 -0.050 0.000 2.543 322 K HA 0.271 4.591 4.320 -0.000 0.000 0.255 322 K C -1.012 175.514 176.600 -0.124 0.000 0.934 322 K CA -0.477 55.794 56.287 -0.028 0.000 0.810 322 K CB 1.908 34.377 32.500 -0.052 0.000 1.315 322 K HN -0.075 nan 8.250 nan 0.000 0.433 323 T N 1.051 115.564 114.554 -0.068 0.000 2.859 323 T HA 0.560 4.910 4.350 -0.000 0.000 0.281 323 T C -0.155 174.443 174.700 -0.170 0.000 1.005 323 T CA -0.879 61.142 62.100 -0.132 0.000 1.025 323 T CB 0.743 69.575 68.868 -0.060 0.000 0.977 323 T HN 0.428 nan 8.240 nan 0.000 0.458 324 L N 3.310 124.318 121.223 -0.358 0.000 2.470 324 L HA 0.483 4.823 4.340 -0.000 0.000 0.253 324 L C -1.329 175.132 176.870 -0.682 0.000 1.163 324 L CA -0.714 53.602 54.840 -0.874 0.000 0.932 324 L CB -0.007 41.480 42.059 -0.955 0.000 1.213 324 L HN 0.732 nan 8.230 nan 0.000 0.485 325 Y N -0.767 119.523 120.300 -0.016 0.000 2.705 325 Y HA 0.565 5.115 4.550 -0.000 0.000 0.332 325 Y C 0.401 176.299 175.900 -0.003 0.000 1.157 325 Y CA -0.967 57.126 58.100 -0.011 0.000 1.091 325 Y CB 2.176 40.639 38.460 0.004 0.000 1.301 325 Y HN 0.001 nan 8.280 nan 0.000 0.488 326 T N 2.467 117.154 114.554 0.221 0.000 2.797 326 T HA 0.606 4.956 4.350 -0.000 0.000 0.279 326 T C -0.764 173.988 174.700 0.087 0.000 0.991 326 T CA -0.672 61.520 62.100 0.153 0.000 0.979 326 T CB 0.855 69.856 68.868 0.221 0.000 0.943 326 T HN 0.549 nan 8.240 nan 0.000 0.444 327 V N 1.487 121.424 119.914 0.039 0.000 3.155 327 V HA 0.679 4.799 4.120 -0.000 0.000 0.313 327 V C -0.655 175.479 176.094 0.066 0.000 1.162 327 V CA -1.231 61.061 62.300 -0.014 0.000 1.048 327 V CB 1.681 33.327 31.823 -0.294 0.000 1.092 327 V HN 0.788 nan 8.190 nan 0.000 0.447 328 Q N -0.259 119.595 119.800 0.090 0.000 2.180 328 Q HA 0.333 4.673 4.340 -0.000 0.000 0.241 328 Q C 0.037 176.107 176.000 0.117 0.000 0.970 328 Q CA -0.616 55.246 55.803 0.098 0.000 0.919 328 Q CB 1.158 29.945 28.738 0.080 0.000 1.222 328 Q HN 0.783 nan 8.270 nan 0.000 0.482 329 D N 0.396 120.857 120.400 0.102 0.000 2.221 329 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 329 D C 1.689 178.041 176.300 0.087 0.000 0.982 329 D CA 1.659 55.723 54.000 0.106 0.000 0.857 329 D CB -0.113 40.735 40.800 0.080 0.000 0.934 329 D HN 0.676 nan 8.370 nan 0.000 0.475 330 T N -2.531 112.061 114.554 0.064 0.000 3.085 330 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 330 T C 0.982 175.671 174.700 -0.018 0.000 1.127 330 T CA -0.321 61.794 62.100 0.025 0.000 1.103 330 T CB -0.607 68.271 68.868 0.017 0.000 0.921 330 T HN 0.062 nan 8.240 nan 0.000 0.510 331 Y N 3.414 123.635 120.300 -0.131 0.000 2.811 331 Y HA 0.154 4.704 4.550 -0.000 0.000 0.334 331 Y C 0.447 176.147 175.900 -0.334 0.000 1.247 331 Y CA -0.641 57.308 58.100 -0.252 0.000 1.526 331 Y CB 0.188 38.419 38.460 -0.381 0.000 1.284 331 Y HN 0.078 nan 8.280 nan 0.000 0.586 332 N N 5.517 123.650 118.700 -0.944 0.000 2.437 332 N HA 0.027 4.767 4.740 -0.000 0.000 0.243 332 N C -0.484 174.823 175.510 -0.338 0.000 1.041 332 N CA 0.094 52.857 53.050 -0.478 0.000 0.940 332 N CB -0.119 38.168 38.487 -0.332 0.000 1.133 332 N HN 0.715 nan 8.380 nan 0.000 0.506 333 Y N 1.279 121.673 120.300 0.158 0.000 2.583 333 Y HA 0.152 4.702 4.550 -0.000 0.000 0.293 333 Y C 0.770 176.908 175.900 0.398 0.000 1.157 333 Y CA 0.038 58.350 58.100 0.354 0.000 1.315 333 Y CB 0.334 38.890 38.460 0.161 0.000 1.021 333 Y HN 0.428 nan 8.280 nan 0.000 0.536 346 W N 3.787 125.235 121.300 0.247 0.000 2.148 346 W HA 0.371 5.031 4.660 -0.000 0.000 0.347 346 W C -2.072 174.594 176.519 0.244 0.000 1.288 346 W CA -1.249 56.288 57.345 0.320 0.000 1.252 346 W CB -0.631 28.985 29.460 0.261 0.000 1.156 346 W HN 0.233 nan 8.180 nan 0.000 0.580 347 P HA 0.017 nan 4.420 nan 0.000 0.226 347 P C -0.202 177.308 177.300 0.349 0.000 1.783 347 P CA 0.348 63.623 63.100 0.292 0.000 0.980 347 P CB -0.389 31.257 31.700 -0.089 0.000 1.967 348 T N -2.943 111.811 114.554 0.333 0.000 2.838 348 T HA 0.463 4.813 4.350 -0.000 0.000 0.292 348 T C 0.723 175.508 174.700 0.142 0.000 1.113 348 T CA -0.555 61.636 62.100 0.152 0.000 1.008 348 T CB 1.843 70.799 68.868 0.146 0.000 1.259 348 T HN -0.084 nan 8.240 nan 0.000 0.520 349 V N -3.075 116.854 119.914 0.026 0.000 3.451 349 V HA 0.715 4.835 4.120 -0.000 0.000 0.288 349 V C 1.050 177.187 176.094 0.072 0.000 1.502 349 V CA 0.312 62.673 62.300 0.103 0.000 1.026 349 V CB -0.672 31.283 31.823 0.220 0.000 0.840 349 V HN 2.294 nan 8.190 nan 0.000 0.437 350 A N 1.174 124.005 122.820 0.019 0.000 2.360 350 A HA -0.077 4.243 4.320 -0.000 0.000 0.289 350 A C -1.536 176.059 177.584 0.018 0.000 1.437 350 A CA 0.587 52.627 52.037 0.005 0.000 0.734 350 A CB -2.212 16.802 19.000 0.022 0.000 1.145 350 A HN 0.672 nan 8.150 nan 0.000 0.374 351 P HA 0.201 nan 4.420 nan 0.000 0.267 351 P C 0.839 178.132 177.300 -0.012 0.000 1.205 351 P CA 0.711 63.819 63.100 0.013 0.000 0.765 351 P CB 1.140 32.817 31.700 -0.038 0.000 0.828 352 S N 0.880 116.588 115.700 0.013 0.000 2.523 352 S HA 0.267 4.737 4.470 -0.000 0.000 0.217 352 S C 0.716 175.295 174.600 -0.034 0.000 0.996 352 S CA -0.120 58.073 58.200 -0.011 0.000 0.921 352 S CB 0.057 63.262 63.200 0.009 0.000 0.829 352 S HN 0.556 nan 8.310 nan 0.000 0.495 353 S N -0.399 115.293 115.700 -0.013 0.000 2.683 353 S HA 0.754 5.223 4.470 -0.000 0.000 0.269 353 S C -2.195 172.410 174.600 0.009 0.000 1.165 353 S CA -0.070 58.123 58.200 -0.011 0.000 0.840 353 S CB 1.114 64.317 63.200 0.006 0.000 1.169 353 S HN 1.120 nan 8.310 nan 0.000 0.490 354 A N 1.665 124.504 122.820 0.031 0.000 2.456 354 A HA 0.662 4.982 4.320 -0.000 0.000 0.288 354 A C -2.062 175.592 177.584 0.115 0.000 1.042 354 A CA -0.274 51.785 52.037 0.037 0.000 0.738 354 A CB 0.869 19.841 19.000 -0.046 0.000 1.266 354 A HN 1.015 nan 8.150 nan 0.000 0.407 355 Y N 2.568 122.874 120.300 0.009 0.000 2.361 355 Y HA 0.556 5.106 4.550 -0.000 0.000 0.337 355 Y C -0.893 175.048 175.900 0.068 0.000 0.965 355 Y CA -0.802 57.324 58.100 0.042 0.000 1.091 355 Y CB 1.925 40.436 38.460 0.084 0.000 1.182 355 Y HN 0.505 nan 8.280 nan 0.000 0.450 356 V N 7.983 127.582 119.914 -0.525 0.000 2.405 356 V HA -0.006 4.114 4.120 -0.000 0.000 0.264 356 V C -0.507 175.302 176.094 -0.475 0.000 1.048 356 V CA -0.331 61.749 62.300 -0.367 0.000 0.966 356 V CB -0.304 31.325 31.823 -0.324 0.000 1.015 356 V HN 0.707 nan 8.190 nan 0.000 0.477 357 Y N 6.096 126.295 120.300 -0.169 0.000 2.496 357 Y HA 0.166 4.716 4.550 -0.000 0.000 0.334 357 Y C 1.312 177.232 175.900 0.033 0.000 1.080 357 Y CA -0.016 58.106 58.100 0.038 0.000 1.355 357 Y CB 0.589 39.210 38.460 0.269 0.000 1.193 357 Y HN 0.560 nan 8.280 nan 0.000 0.523 358 K N 4.998 125.103 120.400 -0.492 0.000 2.374 358 K HA 0.227 4.547 4.320 -0.000 0.000 0.196 358 K C 1.162 177.474 176.600 -0.480 0.000 1.023 358 K CA 0.512 56.579 56.287 -0.368 0.000 1.103 358 K CB 0.136 32.486 32.500 -0.251 0.000 0.848 358 K HN 1.083 nan 8.250 nan 0.000 0.528 359 G N 1.272 109.444 108.800 -1.048 0.000 2.550 359 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.277 359 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.277 359 G C 0.259 174.971 174.900 -0.313 0.000 1.190 359 G CA -0.188 44.569 45.100 -0.572 0.000 0.971 359 G HN 0.665 nan 8.290 nan 0.000 0.559 360 G N -1.822 106.890 108.800 -0.147 0.000 2.346 360 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 360 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 360 G C 0.621 175.488 174.900 -0.056 0.000 1.294 360 G CA 0.687 45.722 45.100 -0.108 0.000 0.962 360 G HN 1.831 nan 8.290 nan 0.000 0.508 361 K N -0.318 120.055 120.400 -0.046 0.000 2.360 361 K HA 0.056 4.376 4.320 -0.000 0.000 0.201 361 K C 1.015 177.608 176.600 -0.012 0.000 1.046 361 K CA 1.527 57.800 56.287 -0.023 0.000 0.945 361 K CB -0.014 32.475 32.500 -0.019 0.000 0.750 361 K HN 0.318 nan 8.250 nan 0.000 0.464 362 K N 1.110 121.502 120.400 -0.013 0.000 2.758 362 K HA 0.285 4.605 4.320 -0.000 0.000 0.208 362 K C -0.678 175.920 176.600 -0.003 0.000 1.091 362 K CA -0.356 55.931 56.287 0.000 0.000 1.059 362 K CB 1.370 33.876 32.500 0.010 0.000 0.801 362 K HN 0.203 nan 8.250 nan 0.000 0.470 363 A N 1.328 124.151 122.820 0.005 0.000 2.587 363 A HA 0.019 4.339 4.320 -0.000 0.000 0.235 363 A C 0.305 177.865 177.584 -0.040 0.000 1.044 363 A CA 0.140 52.213 52.037 0.059 0.000 0.754 363 A CB -0.252 18.793 19.000 0.075 0.000 0.968 363 A HN 0.418 nan 8.150 nan 0.000 0.509 364 I N 2.298 122.778 120.570 -0.150 0.000 2.533 364 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 364 I C 0.847 176.700 176.117 -0.440 0.000 1.109 364 I CA 0.070 60.934 61.300 -0.728 0.000 1.412 364 I CB 0.534 37.594 38.000 -1.566 0.000 1.396 364 I HN 0.666 nan 8.210 nan 0.000 0.543 365 T N 5.622 119.966 114.554 -0.350 0.000 2.849 365 T HA 0.103 4.453 4.350 -0.000 0.000 0.289 365 T C 1.230 175.979 174.700 0.081 0.000 1.010 365 T CA 0.950 63.010 62.100 -0.067 0.000 1.161 365 T CB 0.442 69.315 68.868 0.009 0.000 0.989 365 T HN 1.100 nan 8.240 nan 0.000 0.523 366 G N 2.421 111.318 108.800 0.161 0.000 2.179 366 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 366 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 366 G C 0.490 175.581 174.900 0.318 0.000 0.977 366 G CA -0.065 45.169 45.100 0.222 0.000 0.641 366 G HN 0.749 nan 8.290 nan 0.000 0.533 367 W N 1.730 123.014 121.300 -0.026 0.000 3.388 367 W HA 0.556 5.216 4.660 -0.000 0.000 0.324 367 W C 0.755 177.350 176.519 0.126 0.000 1.250 367 W CA -0.565 56.752 57.345 -0.048 0.000 1.809 367 W CB 0.034 29.292 29.460 -0.336 0.000 1.083 367 W HN 0.278 nan 8.180 nan 0.000 0.685 368 E N 0.427 120.807 120.200 0.301 0.000 2.452 368 E HA -0.073 4.277 4.350 -0.000 0.000 0.261 368 E C 0.546 177.220 176.600 0.123 0.000 0.987 368 E CA 0.699 57.230 56.400 0.218 0.000 0.926 368 E CB -0.265 29.507 29.700 0.120 0.000 0.934 368 E HN 0.184 nan 8.360 nan 0.000 0.452 369 N N 0.076 118.846 118.700 0.117 0.000 2.740 369 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 369 N C -0.971 174.543 175.510 0.008 0.000 1.062 369 N CA 0.715 53.728 53.050 -0.061 0.000 0.704 369 N CB -1.372 36.835 38.487 -0.467 0.000 0.968 369 N HN 0.589 nan 8.380 nan 0.000 0.547 370 T N -2.169 112.472 114.554 0.146 0.000 2.925 370 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 370 T C -0.258 174.509 174.700 0.112 0.000 1.021 370 T CA -1.000 61.127 62.100 0.046 0.000 1.042 370 T CB 2.519 71.318 68.868 -0.116 0.000 1.037 370 T HN 0.171 nan 8.240 nan 0.000 0.481 371 L N 2.307 123.550 121.223 0.033 0.000 2.333 371 L HA 0.596 4.935 4.340 -0.000 0.000 0.280 371 L C -1.193 175.694 176.870 0.028 0.000 1.004 371 L CA -0.907 53.959 54.840 0.043 0.000 0.820 371 L CB 1.042 43.110 42.059 0.016 0.000 1.247 371 L HN 0.704 nan 8.230 nan 0.000 0.416 372 L N 6.061 127.351 121.223 0.112 0.000 2.282 372 L HA 0.616 4.956 4.340 -0.000 0.000 0.288 372 L C -0.829 176.110 176.870 0.115 0.000 1.033 372 L CA -0.870 54.030 54.840 0.099 0.000 0.807 372 L CB 1.661 43.832 42.059 0.187 0.000 1.209 372 L HN 0.321 nan 8.230 nan 0.000 0.423 373 V N 4.352 124.329 119.914 0.105 0.000 2.398 373 V HA 0.295 4.415 4.120 -0.000 0.000 0.282 373 V C -2.236 173.954 176.094 0.160 0.000 1.014 373 V CA -1.636 60.738 62.300 0.123 0.000 0.838 373 V CB 1.678 33.567 31.823 0.110 0.000 1.018 373 V HN 0.576 nan 8.190 nan 0.000 0.432 374 P HA 0.172 nan 4.420 nan 0.000 0.271 374 P C -0.360 177.036 177.300 0.160 0.000 1.216 374 P CA 0.181 63.339 63.100 0.097 0.000 0.776 374 P CB 0.988 32.745 31.700 0.094 0.000 0.881 375 S N 2.454 118.265 115.700 0.185 0.000 2.449 375 S HA 0.342 4.812 4.470 -0.000 0.000 0.310 375 S C 1.064 175.744 174.600 0.134 0.000 1.096 375 S CA -0.729 57.579 58.200 0.180 0.000 1.095 375 S CB -0.004 63.307 63.200 0.184 0.000 1.007 375 S HN 0.274 nan 8.310 nan 0.000 0.474 376 L N 4.693 125.963 121.223 0.077 0.000 2.068 376 L HA 0.140 4.479 4.340 -0.000 0.000 0.204 376 L C 2.568 179.427 176.870 -0.018 0.000 1.076 376 L CA 0.928 55.783 54.840 0.025 0.000 0.753 376 L CB -0.304 41.767 42.059 0.020 0.000 0.910 376 L HN 0.675 nan 8.230 nan 0.000 0.439 377 K N -0.211 120.182 120.400 -0.012 0.000 2.296 377 K HA -0.049 4.271 4.320 -0.000 0.000 0.200 377 K C 1.879 178.417 176.600 -0.102 0.000 1.048 377 K CA 0.636 56.895 56.287 -0.047 0.000 0.966 377 K CB 0.313 32.801 32.500 -0.019 0.000 0.754 377 K HN 0.112 nan 8.250 nan 0.000 0.466 378 R N -0.390 120.035 120.500 -0.125 0.000 2.308 378 R HA 0.117 4.457 4.340 -0.000 0.000 0.202 378 R C 0.682 176.874 176.300 -0.180 0.000 0.898 378 R CA 0.737 56.664 56.100 -0.289 0.000 1.046 378 R CB 0.338 30.337 30.300 -0.501 0.000 1.026 378 R HN 0.399 nan 8.270 nan 0.000 0.512 379 G N 1.956 110.714 108.800 -0.071 0.000 2.295 379 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.287 379 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.287 379 G C 0.140 175.176 174.900 0.227 0.000 1.055 379 G CA 0.647 45.729 45.100 -0.031 0.000 0.922 379 G HN 0.301 nan 8.290 nan 0.000 0.503 380 V N -2.971 117.065 119.914 0.205 0.000 3.130 380 V HA 0.868 4.988 4.120 -0.000 0.000 0.310 380 V C 0.178 176.182 176.094 -0.149 0.000 1.158 380 V CA -1.927 60.382 62.300 0.015 0.000 1.029 380 V CB 2.272 33.931 31.823 -0.272 0.000 1.057 380 V HN 0.337 nan 8.190 nan 0.000 0.436 381 I N 2.083 122.461 120.570 -0.321 0.000 2.355 381 I HA 0.456 4.626 4.170 -0.000 0.000 0.288 381 I C -0.754 175.187 176.117 -0.293 0.000 0.999 381 I CA -0.186 60.954 61.300 -0.267 0.000 1.163 381 I CB 1.385 39.254 38.000 -0.218 0.000 1.316 381 I HN 0.536 nan 8.210 nan 0.000 0.454 382 F N 5.170 125.092 119.950 -0.047 0.000 2.429 382 F HA 0.357 4.884 4.527 -0.000 0.000 0.348 382 F C 0.904 176.604 175.800 -0.167 0.000 1.109 382 F CA -0.235 57.718 58.000 -0.079 0.000 1.232 382 F CB 0.696 39.674 39.000 -0.035 0.000 1.157 382 F HN 0.386 nan 8.300 nan 0.000 0.564 383 R N 4.494 124.961 120.500 -0.054 0.000 2.265 383 R HA 0.569 4.909 4.340 -0.000 0.000 0.328 383 R C -1.423 174.789 176.300 -0.147 0.000 0.969 383 R CA -0.444 55.495 56.100 -0.267 0.000 0.832 383 R CB 0.554 30.478 30.300 -0.627 0.000 1.139 383 R HN 0.701 nan 8.270 nan 0.000 0.457 384 I N 4.308 124.809 120.570 -0.116 0.000 2.382 384 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 384 I C -0.279 175.786 176.117 -0.087 0.000 1.002 384 I CA -0.932 60.322 61.300 -0.078 0.000 1.135 384 I CB 1.792 39.758 38.000 -0.057 0.000 1.288 384 I HN 0.382 nan 8.210 nan 0.000 0.448 385 K N 6.190 126.546 120.400 -0.073 0.000 2.218 385 K HA 0.660 4.980 4.320 -0.000 0.000 0.276 385 K C -1.316 175.217 176.600 -0.112 0.000 1.022 385 K CA 0.019 56.266 56.287 -0.066 0.000 0.946 385 K CB 0.805 33.311 32.500 0.009 0.000 1.000 385 K HN 0.431 nan 8.250 nan 0.000 0.468 386 L N 2.515 123.599 121.223 -0.231 0.000 2.309 386 L HA 0.398 4.738 4.340 -0.000 0.000 0.261 386 L C -0.159 176.298 176.870 -0.689 0.000 1.021 386 L CA -0.810 53.783 54.840 -0.411 0.000 0.823 386 L CB 1.551 43.432 42.059 -0.297 0.000 1.366 386 L HN 0.883 nan 8.230 nan 0.000 0.423 387 D N 0.194 120.044 120.400 -0.917 0.000 2.369 387 D HA 0.064 4.704 4.640 -0.000 0.000 0.241 387 D C -2.123 173.845 176.300 -0.554 0.000 1.271 387 D CA -1.186 52.313 54.000 -0.835 0.000 0.942 387 D CB 0.820 41.217 40.800 -0.672 0.000 1.129 387 D HN 0.231 nan 8.370 nan 0.000 0.476 388 P HA -0.060 nan 4.420 nan 0.000 0.225 388 P C 1.115 178.268 177.300 -0.245 0.000 1.148 388 P CA 1.657 64.582 63.100 -0.291 0.000 0.779 388 P CB -0.054 31.580 31.700 -0.111 0.000 0.780 389 T N -6.464 107.985 114.554 -0.175 0.000 3.086 389 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 389 T C 0.273 175.021 174.700 0.081 0.000 1.074 389 T CA -0.422 61.672 62.100 -0.011 0.000 0.988 389 T CB -1.199 67.668 68.868 -0.002 0.000 0.988 389 T HN 0.025 nan 8.240 nan 0.000 0.530 390 Y N 0.905 121.144 120.300 -0.101 0.000 3.305 390 Y HA -0.250 4.300 4.550 -0.000 0.000 0.212 390 Y C 1.567 177.412 175.900 -0.093 0.000 1.248 390 Y CA 0.467 58.504 58.100 -0.105 0.000 1.359 390 Y CB -2.687 35.726 38.460 -0.078 0.000 1.407 390 Y HN 0.334 nan 8.280 nan 0.000 0.572 391 S N -2.030 113.651 115.700 -0.031 0.000 2.506 391 S HA 0.149 4.618 4.470 -0.000 0.000 0.219 391 S C 0.820 175.395 174.600 -0.042 0.000 1.031 391 S CA 0.810 58.999 58.200 -0.019 0.000 0.911 391 S CB 0.995 64.182 63.200 -0.021 0.000 0.812 391 S HN 0.519 nan 8.310 nan 0.000 0.497 392 T N 1.746 116.234 114.554 -0.109 0.000 2.868 392 T HA 0.454 4.804 4.350 -0.000 0.000 0.306 392 T C -0.816 173.785 174.700 -0.166 0.000 1.224 392 T CA -0.570 61.474 62.100 -0.094 0.000 1.012 392 T CB 1.559 70.396 68.868 -0.052 0.000 1.221 392 T HN 0.180 nan 8.240 nan 0.000 0.499 393 T N 1.546 116.056 114.554 -0.072 0.000 2.882 393 T HA 0.591 4.941 4.350 -0.000 0.000 0.287 393 T C -0.995 173.722 174.700 0.028 0.000 1.014 393 T CA -0.417 61.644 62.100 -0.066 0.000 1.049 393 T CB 0.413 69.274 68.868 -0.012 0.000 1.001 393 T HN 0.432 nan 8.240 nan 0.000 0.525 394 Y N 1.563 121.839 120.300 -0.041 0.000 2.352 394 Y HA 0.389 4.939 4.550 -0.000 0.000 0.339 394 Y C 0.957 176.835 175.900 -0.036 0.000 0.992 394 Y CA -1.145 56.931 58.100 -0.039 0.000 1.100 394 Y CB 0.467 38.897 38.460 -0.049 0.000 1.192 394 Y HN 0.929 nan 8.280 nan 0.000 0.458 395 D N 0.639 121.114 120.400 0.124 0.000 3.301 395 D HA -0.248 4.392 4.640 -0.000 0.000 0.217 395 D C -0.964 175.359 176.300 0.039 0.000 1.548 395 D CA 1.056 55.086 54.000 0.049 0.000 1.118 395 D CB -0.303 40.511 40.800 0.023 0.000 0.684 395 D HN 0.446 nan 8.370 nan 0.000 0.821 396 D N -0.248 120.164 120.400 0.019 0.000 2.506 396 D HA 0.641 5.281 4.640 -0.000 0.000 0.254 396 D C -0.377 175.922 176.300 -0.001 0.000 1.089 396 D CA -0.182 53.825 54.000 0.012 0.000 1.050 396 D CB 0.692 41.502 40.800 0.016 0.000 1.221 396 D HN 0.515 nan 8.370 nan 0.000 0.589 397 A N 0.369 123.175 122.820 -0.024 0.000 2.347 397 A HA 0.436 4.756 4.320 -0.000 0.000 0.287 397 A C -0.259 177.438 177.584 0.188 0.000 1.199 397 A CA -0.422 51.600 52.037 -0.024 0.000 0.851 397 A CB -0.036 18.739 19.000 -0.375 0.000 1.118 397 A HN 0.275 nan 8.150 nan 0.000 0.525 398 V N 6.721 126.742 119.914 0.179 0.000 2.383 398 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 398 V C -1.931 174.231 176.094 0.114 0.000 1.036 398 V CA -1.411 60.955 62.300 0.109 0.000 0.889 398 V CB 1.250 33.049 31.823 -0.041 0.000 0.985 398 V HN 0.833 nan 8.190 nan 0.000 0.459 399 P HA 0.394 nan 4.420 nan 0.000 0.279 399 P C -0.910 176.229 177.300 -0.268 0.000 1.239 399 P CA -0.259 62.704 63.100 -0.230 0.000 0.789 399 P CB 1.148 32.783 31.700 -0.109 0.000 0.933 400 M N 1.364 120.725 119.600 -0.399 0.000 2.631 400 M HA 0.404 4.884 4.480 -0.000 0.000 0.288 400 M C -0.212 175.770 176.300 -0.531 0.000 1.260 400 M CA -0.700 54.227 55.300 -0.622 0.000 0.842 400 M CB 1.566 33.544 32.600 -1.036 0.000 1.743 400 M HN 0.153 nan 8.290 nan 0.000 0.461 401 F N -0.818 118.949 119.950 -0.306 0.000 3.067 401 F HA -0.217 4.310 4.527 -0.000 0.000 0.279 401 F C 0.401 176.185 175.800 -0.027 0.000 0.945 401 F CA 0.142 57.949 58.000 -0.323 0.000 0.948 401 F CB -1.434 37.084 39.000 -0.802 0.000 0.898 401 F HN 0.489 nan 8.300 nan 0.000 0.746 402 K N 2.329 122.785 120.400 0.092 0.000 2.484 402 K HA 0.419 4.739 4.320 -0.000 0.000 0.280 402 K C 0.154 176.856 176.600 0.170 0.000 1.013 402 K CA 0.816 57.185 56.287 0.137 0.000 1.029 402 K CB 0.713 33.270 32.500 0.094 0.000 0.902 402 K HN 0.453 nan 8.250 nan 0.000 0.481 403 S N 2.588 118.377 115.700 0.148 0.000 2.615 403 S HA 0.340 4.810 4.470 -0.000 0.000 0.268 403 S C -1.277 173.316 174.600 -0.012 0.000 1.146 403 S CA -1.205 57.049 58.200 0.090 0.000 0.818 403 S CB 0.529 63.817 63.200 0.148 0.000 1.111 403 S HN 0.488 nan 8.310 nan 0.000 0.465 404 N N 2.398 121.080 118.700 -0.030 0.000 3.124 404 N HA 0.424 5.164 4.740 -0.000 0.000 0.284 404 N C -1.078 174.357 175.510 -0.124 0.000 1.209 404 N CA -0.111 52.898 53.050 -0.068 0.000 1.149 404 N CB -0.616 37.847 38.487 -0.040 0.000 1.434 404 N HN 0.460 nan 8.380 nan 0.000 0.529 405 N N 0.436 118.998 118.700 -0.231 0.000 2.277 405 N HA 0.294 5.034 4.740 -0.000 0.000 0.286 405 N C -0.655 174.594 175.510 -0.434 0.000 1.140 405 N CA -0.516 52.318 53.050 -0.359 0.000 0.799 405 N CB 2.092 40.233 38.487 -0.576 0.000 1.596 405 N HN 0.137 nan 8.380 nan 0.000 0.473 406 R N 1.755 122.072 120.500 -0.304 0.000 2.287 406 R HA 0.282 4.622 4.340 -0.000 0.000 0.327 406 R C -0.592 175.610 176.300 -0.164 0.000 1.109 406 R CA -0.364 55.619 56.100 -0.194 0.000 1.013 406 R CB 0.153 30.398 30.300 -0.091 0.000 1.126 406 R HN 0.453 nan 8.270 nan 0.000 0.503 407 Y N 1.613 121.917 120.300 0.006 0.000 2.465 407 Y HA 0.001 4.551 4.550 -0.000 0.000 0.331 407 Y C 1.594 177.495 175.900 0.002 0.000 1.102 407 Y CA -0.131 57.977 58.100 0.013 0.000 1.358 407 Y CB 0.831 39.301 38.460 0.018 0.000 1.213 407 Y HN 0.437 nan 8.280 nan 0.000 0.525 408 R N 0.915 121.508 120.500 0.155 0.000 2.221 408 R HA 0.188 4.528 4.340 -0.000 0.000 0.195 408 R C -0.987 175.314 176.300 0.002 0.000 0.956 408 R CA 0.722 56.849 56.100 0.045 0.000 1.064 408 R CB 0.560 30.870 30.300 0.016 0.000 1.049 408 R HN 0.721 nan 8.270 nan 0.000 0.534 409 D N -1.582 118.845 120.400 0.045 0.000 2.653 409 D HA 0.353 4.993 4.640 -0.000 0.000 0.258 409 D C -2.013 174.300 176.300 0.022 0.000 1.252 409 D CA -0.283 53.726 54.000 0.014 0.000 0.777 409 D CB 2.102 42.894 40.800 -0.013 0.000 1.339 409 D HN -0.142 nan 8.370 nan 0.000 0.422 410 V N 2.228 122.125 119.914 -0.028 0.000 2.969 410 V HA 0.791 4.911 4.120 -0.000 0.000 0.304 410 V C -1.179 174.691 176.094 -0.373 0.000 1.192 410 V CA -0.484 61.754 62.300 -0.102 0.000 0.962 410 V CB 1.641 33.416 31.823 -0.080 0.000 1.045 410 V HN 0.643 nan 8.190 nan 0.000 0.428 411 I N 3.250 123.574 120.570 -0.410 0.000 3.279 411 I HA 1.050 5.220 4.170 -0.000 0.000 0.315 411 I C -0.545 175.407 176.117 -0.275 0.000 1.187 411 I CA -0.941 59.843 61.300 -0.862 0.000 0.953 411 I CB 2.069 39.904 38.000 -0.275 0.000 1.279 411 I HN 0.845 nan 8.210 nan 0.000 0.465 412 A N 1.391 124.177 122.820 -0.056 0.000 2.384 412 A HA 0.800 5.120 4.320 -0.000 0.000 0.312 412 A C -0.186 177.475 177.584 0.128 0.000 1.113 412 A CA -0.347 51.824 52.037 0.222 0.000 0.779 412 A CB 1.415 20.681 19.000 0.443 0.000 1.307 412 A HN 0.975 nan 8.150 nan 0.000 0.436 413 S N 0.953 116.680 115.700 0.045 0.000 2.593 413 S HA 0.344 4.814 4.470 -0.000 0.000 0.269 413 S C -1.928 172.369 174.600 -0.505 0.000 1.334 413 S CA -0.597 57.331 58.200 -0.453 0.000 1.015 413 S CB 0.351 63.444 63.200 -0.179 0.000 0.912 413 S HN 0.411 nan 8.310 nan 0.000 0.541 414 P HA -0.091 nan 4.420 nan 0.000 0.216 414 P C 0.549 177.689 177.300 -0.267 0.000 1.150 414 P CA 1.221 64.030 63.100 -0.485 0.000 0.843 414 P CB -0.070 31.336 31.700 -0.490 0.000 0.787 415 D N -1.889 118.383 120.400 -0.214 0.000 2.269 415 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 415 D C 1.760 178.016 176.300 -0.074 0.000 0.963 415 D CA 1.512 55.449 54.000 -0.105 0.000 0.864 415 D CB -0.638 40.132 40.800 -0.050 0.000 0.936 415 D HN 0.194 nan 8.370 nan 0.000 0.505 416 G N 1.110 109.869 108.800 -0.068 0.000 2.176 416 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 416 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 416 G C 0.866 175.854 174.900 0.147 0.000 0.979 416 G CA 0.585 45.709 45.100 0.041 0.000 0.641 416 G HN 0.469 nan 8.290 nan 0.000 0.530 417 N N -0.059 118.680 118.700 0.065 0.000 2.336 417 N HA 0.210 4.950 4.740 -0.000 0.000 0.189 417 N C 0.295 175.873 175.510 0.113 0.000 1.113 417 N CA 0.833 53.917 53.050 0.057 0.000 0.858 417 N CB 0.588 39.109 38.487 0.056 0.000 0.970 417 N HN 0.445 nan 8.380 nan 0.000 0.471 418 V N 1.571 121.541 119.914 0.094 0.000 2.588 418 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 418 V C -0.305 175.776 176.094 -0.022 0.000 1.042 418 V CA -0.847 61.465 62.300 0.020 0.000 0.877 418 V CB 2.294 34.077 31.823 -0.067 0.000 0.996 418 V HN 0.034 nan 8.190 nan 0.000 0.425 419 L N 4.509 125.681 121.223 -0.086 0.000 2.317 419 L HA 0.596 4.936 4.340 -0.000 0.000 0.281 419 L C -1.317 175.374 176.870 -0.298 0.000 1.024 419 L CA -0.602 54.192 54.840 -0.076 0.000 0.810 419 L CB 1.577 43.612 42.059 -0.039 0.000 1.240 419 L HN 0.554 nan 8.230 nan 0.000 0.427 420 Y N 2.463 122.788 120.300 0.042 0.000 2.328 420 Y HA 0.549 5.099 4.550 -0.000 0.000 0.337 420 Y C 0.062 175.957 175.900 -0.008 0.000 0.966 420 Y CA -0.796 57.318 58.100 0.022 0.000 1.136 420 Y CB 2.152 40.665 38.460 0.089 0.000 1.170 420 Y HN 0.321 nan 8.280 nan 0.000 0.470 421 V N 3.900 123.878 119.914 0.107 0.000 2.962 421 V HA 0.703 4.823 4.120 -0.000 0.000 0.313 421 V C -1.452 174.717 176.094 0.125 0.000 1.099 421 V CA -1.016 61.345 62.300 0.103 0.000 0.971 421 V CB 1.976 33.853 31.823 0.090 0.000 1.028 421 V HN 0.694 nan 8.190 nan 0.000 0.430 422 L N 3.860 125.160 121.223 0.129 0.000 2.334 422 L HA 0.825 5.165 4.340 -0.000 0.000 0.275 422 L C 0.317 177.269 176.870 0.137 0.000 1.036 422 L CA -0.321 54.583 54.840 0.106 0.000 0.807 422 L CB 2.197 44.298 42.059 0.071 0.000 1.231 422 L HN 1.014 nan 8.230 nan 0.000 0.438 423 T N -3.014 111.587 114.554 0.078 0.000 2.907 423 T HA 0.431 4.781 4.350 -0.000 0.000 0.292 423 T C -0.632 174.069 174.700 0.003 0.000 1.043 423 T CA -1.048 61.067 62.100 0.024 0.000 1.003 423 T CB 2.007 70.848 68.868 -0.045 0.000 1.084 423 T HN 0.262 nan 8.240 nan 0.000 0.483 424 D N 1.326 121.716 120.400 -0.017 0.000 2.362 424 D HA 0.276 4.916 4.640 -0.000 0.000 0.242 424 D C 1.260 177.548 176.300 -0.019 0.000 1.132 424 D CA -0.179 53.818 54.000 -0.006 0.000 0.907 424 D CB 1.144 41.939 40.800 -0.008 0.000 1.195 424 D HN 0.659 nan 8.370 nan 0.000 0.429 425 T N -0.133 114.415 114.554 -0.009 0.000 2.896 425 T HA 0.216 4.566 4.350 -0.000 0.000 0.263 425 T C 0.629 175.316 174.700 -0.023 0.000 1.050 425 T CA 0.873 62.964 62.100 -0.016 0.000 1.140 425 T CB 0.207 69.068 68.868 -0.012 0.000 0.877 425 T HN 0.513 nan 8.240 nan 0.000 0.457 426 A N -0.626 122.182 122.820 -0.020 0.000 2.594 426 A HA 0.810 5.130 4.320 -0.000 0.000 0.291 426 A C -0.017 177.552 177.584 -0.026 0.000 1.105 426 A CA -0.143 51.879 52.037 -0.025 0.000 0.694 426 A CB 1.259 20.247 19.000 -0.020 0.000 1.291 426 A HN 0.747 nan 8.150 nan 0.000 0.410 427 G N 0.160 108.941 108.800 -0.031 0.000 2.347 427 G HA2 0.252 4.212 3.960 -0.000 0.000 0.341 427 G HA3 0.252 4.212 3.960 -0.000 0.000 0.341 427 G C -1.721 173.152 174.900 -0.044 0.000 1.287 427 G CA -0.795 44.285 45.100 -0.033 0.000 0.984 427 G HN 0.923 nan 8.290 nan 0.000 0.526 428 N N -1.004 117.667 118.700 -0.049 0.000 2.466 428 N HA 0.731 5.471 4.740 -0.000 0.000 0.294 428 N C -0.815 174.655 175.510 -0.067 0.000 1.129 428 N CA -0.290 52.725 53.050 -0.059 0.000 0.931 428 N CB 2.202 40.649 38.487 -0.066 0.000 1.193 428 N HN 0.890 nan 8.380 nan 0.000 0.500 429 V N 0.399 120.270 119.914 -0.071 0.000 3.120 429 V HA 0.220 4.340 4.120 -0.000 0.000 0.303 429 V C -1.063 174.985 176.094 -0.077 0.000 1.238 429 V CA -0.756 61.494 62.300 -0.083 0.000 1.008 429 V CB 2.505 34.269 31.823 -0.099 0.000 1.064 429 V HN 0.651 nan 8.190 nan 0.000 0.434 430 Q N 3.746 123.491 119.800 -0.092 0.000 2.286 430 Q HA 0.392 4.732 4.340 -0.000 0.000 0.257 430 Q C -0.364 175.599 176.000 -0.061 0.000 0.941 430 Q CA -0.303 55.452 55.803 -0.080 0.000 0.912 430 Q CB 0.926 29.596 28.738 -0.114 0.000 1.192 430 Q HN 0.668 nan 8.270 nan 0.000 0.410 431 K N 2.740 123.121 120.400 -0.031 0.000 2.117 431 K HA 0.088 4.408 4.320 -0.000 0.000 0.240 431 K C 0.305 176.913 176.600 0.013 0.000 1.031 431 K CA -0.853 55.428 56.287 -0.010 0.000 0.909 431 K CB 0.473 32.971 32.500 -0.004 0.000 1.097 431 K HN 0.542 nan 8.250 nan 0.000 0.492 432 D N 1.662 122.079 120.400 0.029 0.000 2.172 432 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 432 D C 1.120 177.454 176.300 0.057 0.000 0.999 432 D CA 1.677 55.709 54.000 0.053 0.000 0.856 432 D CB -0.248 40.581 40.800 0.048 0.000 0.934 432 D HN 0.638 nan 8.370 nan 0.000 0.453 433 D N -1.739 118.685 120.400 0.040 0.000 2.340 433 D HA 0.145 4.785 4.640 -0.000 0.000 0.220 433 D C 1.522 177.848 176.300 0.043 0.000 1.039 433 D CA 0.833 54.857 54.000 0.040 0.000 0.866 433 D CB 0.057 40.874 40.800 0.028 0.000 0.913 433 D HN 0.256 nan 8.370 nan 0.000 0.523 434 G N -0.028 108.798 108.800 0.044 0.000 2.234 434 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.235 434 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.235 434 G C 0.539 175.451 174.900 0.019 0.000 0.997 434 G CA 0.302 45.428 45.100 0.044 0.000 0.623 434 G HN 0.800 nan 8.290 nan 0.000 0.514 435 S N -0.317 115.389 115.700 0.010 0.000 2.608 435 S HA 0.677 5.147 4.470 -0.000 0.000 0.261 435 S C 0.373 174.962 174.600 -0.018 0.000 1.314 435 S CA -0.033 58.166 58.200 -0.003 0.000 0.992 435 S CB 2.066 65.265 63.200 -0.002 0.000 0.935 435 S HN 1.124 nan 8.310 nan 0.000 0.564 436 V N 0.892 120.789 119.914 -0.028 0.000 2.481 436 V HA 0.675 4.795 4.120 -0.000 0.000 0.286 436 V C 0.520 176.592 176.094 -0.036 0.000 1.042 436 V CA -0.486 61.789 62.300 -0.041 0.000 0.928 436 V CB 1.206 32.996 31.823 -0.055 0.000 0.986 436 V HN 1.051 nan 8.190 nan 0.000 0.462 437 T N 2.024 116.554 114.554 -0.041 0.000 2.906 437 T HA 0.424 4.774 4.350 -0.000 0.000 0.295 437 T C 0.235 174.910 174.700 -0.042 0.000 1.061 437 T CA -0.556 61.522 62.100 -0.036 0.000 1.000 437 T CB 1.364 70.214 68.868 -0.030 0.000 1.103 437 T HN 0.870 nan 8.240 nan 0.000 0.486 438 N N 0.839 119.517 118.700 -0.037 0.000 2.200 438 N HA 0.142 4.882 4.740 -0.000 0.000 0.224 438 N C -0.297 175.192 175.510 -0.035 0.000 1.179 438 N CA -0.347 52.680 53.050 -0.039 0.000 0.877 438 N CB 0.347 38.813 38.487 -0.036 0.000 1.072 438 N HN 0.380 nan 8.380 nan 0.000 0.519 439 T N 2.284 116.819 114.554 -0.033 0.000 2.875 439 T HA 0.326 4.676 4.350 -0.000 0.000 0.307 439 T C 0.126 174.804 174.700 -0.036 0.000 1.013 439 T CA -0.420 61.663 62.100 -0.029 0.000 0.970 439 T CB 0.108 68.963 68.868 -0.022 0.000 0.986 439 T HN 0.141 nan 8.240 nan 0.000 0.536 440 L N 2.689 123.887 121.223 -0.042 0.000 2.326 440 L HA 0.353 4.693 4.340 -0.000 0.000 0.278 440 L C 1.899 178.742 176.870 -0.045 0.000 1.092 440 L CA -0.555 54.251 54.840 -0.056 0.000 0.810 440 L CB 0.965 42.984 42.059 -0.067 0.000 1.153 440 L HN 0.584 nan 8.230 nan 0.000 0.439 441 E N 2.534 122.706 120.200 -0.046 0.000 2.077 441 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 441 E C -0.040 176.545 176.600 -0.024 0.000 0.989 441 E CA 1.190 57.574 56.400 -0.025 0.000 0.800 441 E CB 0.269 29.963 29.700 -0.011 0.000 0.746 441 E HN 0.708 nan 8.360 nan 0.000 0.452 442 N N 1.292 119.969 118.700 -0.038 0.000 2.841 442 N HA 0.240 4.980 4.740 -0.000 0.000 0.257 442 N C -2.765 172.722 175.510 -0.039 0.000 1.396 442 N CA -1.336 51.695 53.050 -0.032 0.000 0.823 442 N CB 1.789 40.263 38.487 -0.022 0.000 1.162 442 N HN 0.009 nan 8.380 nan 0.000 0.503 443 P HA 0.111 nan 4.420 nan 0.000 0.267 443 P C 0.755 178.040 177.300 -0.024 0.000 1.209 443 P CA 0.389 63.469 63.100 -0.033 0.000 0.763 443 P CB 0.584 32.267 31.700 -0.028 0.000 0.816 444 G N 2.355 111.143 108.800 -0.020 0.000 2.372 444 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.297 444 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.297 444 G C 0.036 174.932 174.900 -0.006 0.000 1.005 444 G CA -0.089 45.005 45.100 -0.009 0.000 1.173 444 G HN 0.507 nan 8.290 nan 0.000 0.511 445 S N -0.939 114.760 115.700 -0.002 0.000 2.621 445 S HA 0.740 5.210 4.470 -0.000 0.000 0.302 445 S C -0.214 174.395 174.600 0.016 0.000 1.093 445 S CA -0.738 57.461 58.200 -0.001 0.000 1.017 445 S CB 2.025 65.218 63.200 -0.012 0.000 1.077 445 S HN 0.990 nan 8.310 nan 0.000 0.517 446 L N 2.986 124.216 121.223 0.011 0.000 2.294 446 L HA 0.643 4.983 4.340 -0.000 0.000 0.283 446 L C -1.424 175.448 176.870 0.003 0.000 1.015 446 L CA -0.066 54.794 54.840 0.033 0.000 0.831 446 L CB 0.037 42.119 42.059 0.038 0.000 1.217 446 L HN 0.576 nan 8.230 nan 0.000 0.420 447 I N 4.977 125.526 120.570 -0.036 0.000 2.474 447 I HA 0.474 4.644 4.170 -0.000 0.000 0.294 447 I C -0.558 175.352 176.117 -0.344 0.000 1.005 447 I CA -0.835 60.330 61.300 -0.226 0.000 1.113 447 I CB 1.971 39.759 38.000 -0.353 0.000 1.289 447 I HN 0.609 nan 8.210 nan 0.000 0.436 448 K N 4.978 125.117 120.400 -0.435 0.000 2.221 448 K HA 0.644 4.964 4.320 -0.000 0.000 0.258 448 K C -1.684 174.531 176.600 -0.641 0.000 0.944 448 K CA -0.452 55.516 56.287 -0.533 0.000 0.823 448 K CB 1.567 33.798 32.500 -0.449 0.000 1.113 448 K HN 0.317 nan 8.250 nan 0.000 0.431 449 F N 1.475 121.247 119.950 -0.296 0.000 2.427 449 F HA 0.293 4.820 4.527 -0.000 0.000 0.348 449 F C -0.308 175.547 175.800 0.091 0.000 1.125 449 F CA -0.721 57.191 58.000 -0.145 0.000 0.989 449 F CB 2.461 41.151 39.000 -0.515 0.000 1.165 449 F HN 0.465 nan 8.300 nan 0.000 0.442 450 T N 3.135 117.897 114.554 0.347 0.000 2.758 450 T HA 0.161 4.511 4.350 -0.000 0.000 0.285 450 T C -0.817 174.026 174.700 0.238 0.000 0.981 450 T CA -0.463 61.788 62.100 0.252 0.000 0.965 450 T CB 0.336 69.260 68.868 0.093 0.000 0.927 450 T HN 0.308 nan 8.240 nan 0.000 0.448 451 Y N 4.096 124.339 120.300 -0.095 0.000 2.717 451 Y HA 0.094 4.644 4.550 -0.000 0.000 0.330 451 Y C 0.997 176.700 175.900 -0.328 0.000 1.217 451 Y CA -0.130 57.597 58.100 -0.621 0.000 1.506 451 Y CB 0.245 38.347 38.460 -0.597 0.000 1.268 451 Y HN 0.536 nan 8.280 nan 0.000 0.561 452 K N 0.000 119.969 120.400 -0.719 0.000 2.780 452 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 452 K CA 0.000 56.013 56.287 -0.457 0.000 0.838 452 K CB 0.000 32.277 32.500 -0.372 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543