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 3p14_1_A DATA FIRST_RESID 4 DATA SEQUENCE KSQFERAKIE YGQWGIDVEE ALERLKQVPI SIHCWQGDDV GGFELXXXXX DATA SEQUENCE XXXXXXXGDY PGKATTPEEL RMDLEKALSL IPGKHRVNLH AIYAETDGKV DATA SEQUENCE VERDQLEPRH FEKWVRWAKR HGLGLDFNPT LFSHEKAKDG LTLAHPDQAI DATA SEQUENCE RQFWIDHCIA SRKIGEYFGK ELETPCLTNI WIPDGYKDTP SDRLTPRKRL DATA SEQUENCE KESLDQIFAA EINEAYNLDA VESKLFGIGS ESYVVGSHEF YLSYALKNDK DATA SEQUENCE LCLLDTGHYH PTETVSNKIS AMLLFHDKLA LHVSRPVRWD SDHVVTFDDE DATA SEQUENCE LREIALEIVR NDALDRVLIG LDFFDASINR IAAWTIGTRN VIKALLFAML DATA SEQUENCE IPHKQLKEWQ ETGDYTRRLA VLEEFKTYPL GAIWNEYCER MNVPIKEEWL DATA SEQUENCE KEIAIYEKEV LLQR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.720 176.600 0.200 0.000 0.988 4 K CA 0.000 56.391 56.287 0.174 0.000 0.838 4 K CB 0.000 32.549 32.500 0.082 0.000 1.064 5 S N 0.378 116.154 115.700 0.127 0.000 2.425 5 S HA -0.048 4.438 4.470 0.026 0.000 0.225 5 S C 1.551 176.210 174.600 0.099 0.000 1.024 5 S CA 1.304 59.562 58.200 0.096 0.000 0.951 5 S CB 0.037 63.273 63.200 0.060 0.000 0.796 5 S HN 0.344 nan 8.310 nan 0.000 0.498 6 Q N 0.841 120.711 119.800 0.117 0.000 2.061 6 Q HA -0.132 4.224 4.340 0.026 0.000 0.204 6 Q C 1.671 177.779 176.000 0.181 0.000 0.984 6 Q CA 2.008 57.885 55.803 0.122 0.000 0.846 6 Q CB -0.819 27.990 28.738 0.118 0.000 0.902 6 Q HN 0.577 nan 8.270 nan 0.000 0.421 7 F N 0.883 120.873 119.950 0.066 0.000 2.120 7 F HA -0.199 4.344 4.527 0.026 0.000 0.300 7 F C 1.894 177.748 175.800 0.090 0.000 1.095 7 F CA 2.105 60.156 58.000 0.085 0.000 1.249 7 F CB -0.343 38.699 39.000 0.070 0.000 0.995 7 F HN 0.180 nan 8.300 nan 0.000 0.480 8 E N 0.049 120.210 120.200 -0.065 0.000 2.107 8 E HA -0.113 4.253 4.350 0.026 0.000 0.191 8 E C 2.313 178.841 176.600 -0.119 0.000 0.982 8 E CA 0.990 57.282 56.400 -0.181 0.000 0.809 8 E CB -0.072 29.609 29.700 -0.033 0.000 0.756 8 E HN 0.333 nan 8.360 nan 0.000 0.459 9 R N 0.094 120.567 120.500 -0.045 0.000 2.075 9 R HA 0.021 4.377 4.340 0.026 0.000 0.232 9 R C 2.295 178.573 176.300 -0.037 0.000 1.126 9 R CA 1.177 57.256 56.100 -0.034 0.000 0.963 9 R CB -0.880 29.409 30.300 -0.017 0.000 0.858 9 R HN 0.162 nan 8.270 nan 0.000 0.435 10 A N 2.325 125.140 122.820 -0.009 0.000 1.908 10 A HA -0.232 4.104 4.320 0.026 0.000 0.218 10 A C 2.280 179.946 177.584 0.137 0.000 1.181 10 A CA 1.882 53.958 52.037 0.064 0.000 0.627 10 A CB -0.473 18.634 19.000 0.180 0.000 0.818 10 A HN 0.334 nan 8.150 nan 0.000 0.445 11 K N -0.346 120.028 120.400 -0.044 0.000 2.103 11 K HA -0.101 4.234 4.320 0.026 0.000 0.207 11 K C 1.716 178.357 176.600 0.069 0.000 1.048 11 K CA 1.632 57.894 56.287 -0.042 0.000 0.930 11 K CB -0.330 31.956 32.500 -0.358 0.000 0.716 11 K HN 0.537 nan 8.250 nan 0.000 0.444 12 I N 0.822 121.400 120.570 0.013 0.000 2.252 12 I HA -0.228 3.957 4.170 0.026 0.000 0.245 12 I C 2.147 178.303 176.117 0.064 0.000 1.102 12 I CA 1.232 62.549 61.300 0.028 0.000 1.385 12 I CB -0.225 37.768 38.000 -0.011 0.000 1.064 12 I HN 0.269 nan 8.210 nan 0.000 0.414 13 E N 0.182 120.394 120.200 0.020 0.000 2.085 13 E HA -0.252 4.114 4.350 0.026 0.000 0.194 13 E C 2.182 178.914 176.600 0.221 0.000 0.994 13 E CA 1.714 58.106 56.400 -0.013 0.000 0.801 13 E CB -0.162 29.359 29.700 -0.299 0.000 0.743 13 E HN 0.490 nan 8.360 nan 0.000 0.453 14 Y N 0.081 120.574 120.300 0.322 0.000 2.163 14 Y HA -0.081 4.485 4.550 0.026 0.000 0.288 14 Y C 2.626 178.729 175.900 0.339 0.000 1.136 14 Y CA 1.247 59.587 58.100 0.400 0.000 1.147 14 Y CB -0.896 37.721 38.460 0.262 0.000 0.987 14 Y HN 0.083 nan 8.280 nan 0.000 0.509 15 G N -0.526 108.484 108.800 0.349 0.000 2.485 15 G HA2 -0.283 3.692 3.960 0.026 0.000 0.221 15 G HA3 -0.283 3.692 3.960 0.026 0.000 0.221 15 G C 1.416 176.417 174.900 0.168 0.000 1.115 15 G CA 0.862 46.087 45.100 0.208 0.000 0.751 15 G HN 0.426 nan 8.290 nan 0.000 0.567 16 Q N -1.250 118.643 119.800 0.155 0.000 2.364 16 Q HA -0.098 4.258 4.340 0.026 0.000 0.209 16 Q C 1.745 177.702 176.000 -0.071 0.000 0.977 16 Q CA 0.806 56.620 55.803 0.017 0.000 0.885 16 Q CB -0.103 28.607 28.738 -0.048 0.000 0.941 16 Q HN 0.804 nan 8.270 nan 0.000 0.464 17 W N -0.779 120.605 121.300 0.141 0.000 3.211 17 W HA 0.259 4.935 4.660 0.027 0.000 0.292 17 W C 1.150 177.699 176.519 0.051 0.000 1.268 17 W CA 0.512 57.925 57.345 0.114 0.000 1.702 17 W CB 0.625 30.194 29.460 0.181 0.000 1.092 17 W HN 0.146 nan 8.180 nan 0.000 0.643 18 G N 1.437 110.372 108.800 0.224 0.000 2.136 18 G HA2 -0.298 3.678 3.960 0.026 0.000 0.242 18 G HA3 -0.298 3.678 3.960 0.026 0.000 0.242 18 G C -0.043 174.939 174.900 0.138 0.000 0.989 18 G CA -0.076 45.105 45.100 0.135 0.000 0.682 18 G HN 0.268 nan 8.290 nan 0.000 0.522 19 I N -1.251 119.441 120.570 0.202 0.000 2.395 19 I HA 0.710 4.895 4.170 0.026 0.000 0.289 19 I C -0.249 175.935 176.117 0.112 0.000 1.023 19 I CA -1.847 59.533 61.300 0.133 0.000 1.350 19 I CB 1.637 39.719 38.000 0.136 0.000 1.409 19 I HN -0.023 nan 8.210 nan 0.000 0.507 20 D N 5.285 125.719 120.400 0.057 0.000 2.443 20 D HA 0.137 4.792 4.640 0.026 0.000 0.221 20 D C 0.934 177.251 176.300 0.029 0.000 1.097 20 D CA -0.400 53.630 54.000 0.049 0.000 0.865 20 D CB 1.580 42.404 40.800 0.040 0.000 1.034 20 D HN 0.573 nan 8.370 nan 0.000 0.511 21 V N 3.536 123.468 119.914 0.030 0.000 2.407 21 V HA -0.134 4.001 4.120 0.026 0.000 0.248 21 V C 1.551 177.688 176.094 0.071 0.000 1.055 21 V CA 1.404 63.711 62.300 0.013 0.000 1.049 21 V CB -0.238 31.581 31.823 -0.006 0.000 0.662 21 V HN 0.400 nan 8.190 nan 0.000 0.455 22 E N 0.383 120.641 120.200 0.096 0.000 2.110 22 E HA -0.235 4.131 4.350 0.026 0.000 0.193 22 E C 2.188 178.833 176.600 0.075 0.000 0.988 22 E CA 1.742 58.211 56.400 0.116 0.000 0.804 22 E CB -0.336 29.429 29.700 0.108 0.000 0.745 22 E HN 0.876 nan 8.360 nan 0.000 0.458 23 E N 0.721 120.951 120.200 0.049 0.000 2.051 23 E HA -0.156 4.210 4.350 0.026 0.000 0.192 23 E C 2.023 178.636 176.600 0.021 0.000 0.991 23 E CA 0.990 57.409 56.400 0.032 0.000 0.799 23 E CB 0.009 29.724 29.700 0.024 0.000 0.748 23 E HN 0.136 nan 8.360 nan 0.000 0.449 24 A N 1.644 124.468 122.820 0.007 0.000 1.883 24 A HA -0.181 4.154 4.320 0.026 0.000 0.217 24 A C 2.308 179.878 177.584 -0.024 0.000 1.186 24 A CA 1.309 53.334 52.037 -0.020 0.000 0.624 24 A CB -0.813 18.153 19.000 -0.055 0.000 0.822 24 A HN 0.336 nan 8.150 nan 0.000 0.444 25 L N -0.890 120.338 121.223 0.009 0.000 2.127 25 L HA -0.175 4.181 4.340 0.026 0.000 0.211 25 L C 2.693 179.613 176.870 0.083 0.000 1.089 25 L CA 1.408 56.266 54.840 0.028 0.000 0.757 25 L CB -0.507 41.641 42.059 0.148 0.000 0.899 25 L HN 0.441 nan 8.230 nan 0.000 0.434 26 E N -0.050 120.192 120.200 0.069 0.000 2.112 26 E HA -0.177 4.188 4.350 0.026 0.000 0.190 26 E C 2.195 178.821 176.600 0.045 0.000 0.979 26 E CA 0.594 57.034 56.400 0.066 0.000 0.814 26 E CB 0.146 29.876 29.700 0.051 0.000 0.762 26 E HN 0.251 nan 8.360 nan 0.000 0.460 27 R N 0.756 121.270 120.500 0.023 0.000 2.081 27 R HA -0.130 4.225 4.340 0.026 0.000 0.235 27 R C 2.360 178.668 176.300 0.013 0.000 1.131 27 R CA 0.870 56.977 56.100 0.012 0.000 0.960 27 R CB -0.673 29.628 30.300 0.001 0.000 0.856 27 R HN 0.103 nan 8.270 nan 0.000 0.436 28 L N 1.430 122.648 121.223 -0.009 0.000 1.970 28 L HA -0.205 4.151 4.340 0.026 0.000 0.212 28 L C 2.204 179.119 176.870 0.076 0.000 1.071 28 L CA 2.366 57.190 54.840 -0.027 0.000 0.751 28 L CB -0.790 41.135 42.059 -0.224 0.000 0.889 28 L HN 0.287 nan 8.230 nan 0.000 0.432 29 K N -1.228 119.272 120.400 0.166 0.000 2.207 29 K HA -0.288 4.047 4.320 0.026 0.000 0.208 29 K C 1.892 178.539 176.600 0.078 0.000 1.046 29 K CA 1.998 58.412 56.287 0.212 0.000 0.929 29 K CB -0.135 32.475 32.500 0.183 0.000 0.720 29 K HN 0.499 nan 8.250 nan 0.000 0.463 30 Q N 0.312 120.141 119.800 0.049 0.000 2.230 30 Q HA -0.021 4.334 4.340 0.026 0.000 0.202 30 Q C 0.879 176.884 176.000 0.009 0.000 0.963 30 Q CA 0.827 56.638 55.803 0.013 0.000 0.866 30 Q CB -0.168 28.577 28.738 0.011 0.000 0.931 30 Q HN 0.336 nan 8.270 nan 0.000 0.452 31 V N 2.943 122.881 119.914 0.040 0.000 2.455 31 V HA 0.283 4.419 4.120 0.026 0.000 0.273 31 V C -2.480 173.671 176.094 0.094 0.000 1.045 31 V CA -1.855 60.479 62.300 0.057 0.000 0.976 31 V CB 1.075 32.934 31.823 0.060 0.000 0.993 31 V HN -0.025 nan 8.190 nan 0.000 0.475 32 P HA 0.470 nan 4.420 nan 0.000 0.288 32 P C -1.116 176.330 177.300 0.243 0.000 1.267 32 P CA -0.434 62.762 63.100 0.160 0.000 0.815 32 P CB 1.402 33.133 31.700 0.051 0.000 0.989 33 I N 1.185 121.988 120.570 0.388 0.000 2.406 33 I HA 0.178 4.363 4.170 0.026 0.000 0.290 33 I C 0.698 176.815 176.117 -0.000 0.000 0.999 33 I CA -0.743 60.598 61.300 0.068 0.000 1.124 33 I CB 1.288 39.218 38.000 -0.117 0.000 1.289 33 I HN 0.295 nan 8.210 nan 0.000 0.441 34 S N 7.000 122.691 115.700 -0.015 0.000 2.430 34 S HA 0.470 4.956 4.470 0.026 0.000 0.282 34 S C -0.155 174.358 174.600 -0.145 0.000 1.186 34 S CA -0.325 57.845 58.200 -0.050 0.000 1.060 34 S CB -0.356 62.842 63.200 -0.003 0.000 0.966 34 S HN 0.365 nan 8.310 nan 0.000 0.501 35 I N 6.602 127.042 120.570 -0.216 0.000 2.359 35 I HA 0.298 4.484 4.170 0.026 0.000 0.294 35 I C 0.471 176.320 176.117 -0.446 0.000 0.987 35 I CA -0.873 60.219 61.300 -0.347 0.000 1.225 35 I CB 0.988 38.678 38.000 -0.517 0.000 1.366 35 I HN 0.682 nan 8.210 nan 0.000 0.466 36 H N 5.168 123.821 119.070 -0.695 0.000 2.502 36 H HA 0.146 4.717 4.556 0.025 0.000 0.327 36 H C 0.830 175.695 175.328 -0.772 0.000 1.099 36 H CA -1.325 54.075 56.048 -1.081 0.000 1.323 36 H CB 1.052 29.620 29.762 -1.990 0.000 1.450 36 H HN 0.895 nan 8.280 nan 0.000 0.502 37 C N 1.812 120.707 119.300 -0.675 0.000 2.464 37 C HA -0.013 4.462 4.460 0.026 0.000 0.278 37 C C 2.136 177.048 174.990 -0.130 0.000 1.375 37 C CA -0.105 58.718 59.018 -0.325 0.000 1.761 37 C CB -1.953 25.538 27.740 -0.415 0.000 1.944 37 C HN 0.954 nan 8.230 nan 0.000 0.509 38 W N 1.969 123.198 121.300 -0.118 0.000 2.825 38 W HA 0.169 4.851 4.660 0.037 0.000 0.243 38 W C 2.070 178.591 176.519 0.002 0.000 1.293 38 W CA 0.621 57.959 57.345 -0.012 0.000 1.403 38 W CB -0.918 28.565 29.460 0.039 0.000 1.134 38 W HN 0.338 nan 8.180 nan 0.000 0.666 39 Q N 1.799 121.485 119.800 -0.190 0.000 2.297 39 Q HA 0.045 4.401 4.340 0.026 0.000 0.204 39 Q C 2.134 177.978 176.000 -0.259 0.000 0.962 39 Q CA 2.210 57.883 55.803 -0.216 0.000 0.879 39 Q CB -0.719 27.617 28.738 -0.669 0.000 0.947 39 Q HN 0.332 nan 8.270 nan 0.000 0.462 40 G N 0.097 108.846 108.800 -0.084 0.000 2.623 40 G HA2 -0.099 3.877 3.960 0.026 0.000 0.214 40 G HA3 -0.099 3.877 3.960 0.026 0.000 0.214 40 G C 0.508 175.492 174.900 0.141 0.000 1.138 40 G CA 0.679 45.780 45.100 0.001 0.000 0.794 40 G HN 0.595 nan 8.290 nan 0.000 0.535 41 D N -0.897 119.606 120.400 0.171 0.000 2.582 41 D HA 0.088 4.744 4.640 0.026 0.000 0.246 41 D C -0.225 176.117 176.300 0.069 0.000 1.334 41 D CA -0.208 53.897 54.000 0.175 0.000 0.805 41 D CB -0.146 40.807 40.800 0.255 0.000 1.087 41 D HN 0.004 nan 8.370 nan 0.000 0.499 42 D N 0.608 120.987 120.400 -0.035 0.000 2.800 42 D HA -0.163 4.493 4.640 0.026 0.000 0.232 42 D C 0.743 176.699 176.300 -0.572 0.000 1.137 42 D CA 0.917 54.670 54.000 -0.411 0.000 0.718 42 D CB -1.687 39.091 40.800 -0.038 0.000 1.084 42 D HN 0.279 nan 8.370 nan 0.000 0.432 43 V N -2.885 116.889 119.914 -0.233 0.000 4.349 43 V HA -0.304 3.832 4.120 0.026 0.000 0.247 43 V C 2.219 178.286 176.094 -0.044 0.000 0.442 43 V CA 1.816 64.082 62.300 -0.056 0.000 0.865 43 V CB -2.048 29.608 31.823 -0.277 0.000 0.887 43 V HN 0.556 nan 8.190 nan 0.000 1.302 44 G N -0.444 108.322 108.800 -0.056 0.000 2.394 44 G HA2 0.439 4.414 3.960 0.026 0.000 0.215 44 G HA3 0.439 4.414 3.960 0.026 0.000 0.215 44 G C 1.213 175.942 174.900 -0.285 0.000 1.165 44 G CA 1.169 46.207 45.100 -0.104 0.000 0.784 44 G HN 2.212 nan 8.290 nan 0.000 0.535 45 G N -0.965 107.429 108.800 -0.676 0.000 2.804 45 G HA2 -0.121 3.854 3.960 0.026 0.000 0.230 45 G HA3 -0.121 3.854 3.960 0.026 0.000 0.230 45 G C 0.042 174.394 174.900 -0.914 0.000 1.386 45 G CA 0.046 44.275 45.100 -1.451 0.000 0.875 45 G HN 0.499 nan 8.290 nan 0.000 0.557 46 F N 0.488 120.273 119.950 -0.275 0.000 2.668 46 F HA 0.396 4.939 4.527 0.028 0.000 0.301 46 F C 1.208 176.966 175.800 -0.071 0.000 1.106 46 F CA -0.374 57.564 58.000 -0.103 0.000 1.289 46 F CB 0.318 39.297 39.000 -0.034 0.000 1.006 46 F HN 0.580 nan 8.300 nan 0.000 0.535 47 E N 3.373 123.580 120.200 0.011 0.000 2.414 47 E HA 0.068 4.433 4.350 0.026 0.000 0.263 47 E C 0.759 177.367 176.600 0.014 0.000 1.000 47 E CA -0.438 55.969 56.400 0.011 0.000 0.914 47 E CB 0.739 30.427 29.700 -0.020 0.000 0.948 47 E HN 0.188 nan 8.360 nan 0.000 0.444 62 D N -0.170 120.267 120.400 0.063 0.000 2.447 62 D HA 0.338 4.994 4.640 0.026 0.000 0.265 62 D C -0.432 175.934 176.300 0.110 0.000 1.250 62 D CA -0.267 53.790 54.000 0.095 0.000 1.046 62 D CB 0.630 41.506 40.800 0.128 0.000 1.095 62 D HN 0.098 nan 8.370 nan 0.000 0.555 63 Y N 1.467 121.784 120.300 0.029 0.000 2.717 63 Y HA 0.070 4.636 4.550 0.026 0.000 0.330 63 Y C -1.600 174.327 175.900 0.044 0.000 1.217 63 Y CA -0.772 57.346 58.100 0.030 0.000 1.506 63 Y CB 0.323 38.797 38.460 0.023 0.000 1.268 63 Y HN 0.105 nan 8.280 nan 0.000 0.561 64 P HA 0.240 nan 4.420 nan 0.000 0.278 64 P C -0.128 177.220 177.300 0.080 0.000 1.258 64 P CA 0.289 63.364 63.100 -0.042 0.000 0.811 64 P CB 1.027 32.642 31.700 -0.142 0.000 1.063 65 G N 0.295 109.141 108.800 0.076 0.000 2.256 65 G HA2 -0.221 3.755 3.960 0.026 0.000 0.272 65 G HA3 -0.221 3.755 3.960 0.026 0.000 0.272 65 G C 0.092 175.079 174.900 0.147 0.000 1.076 65 G CA 0.315 45.475 45.100 0.101 0.000 0.882 65 G HN 0.921 nan 8.290 nan 0.000 0.497 66 K N -0.376 120.113 120.400 0.149 0.000 2.202 66 K HA 0.723 5.058 4.320 0.026 0.000 0.264 66 K C 0.754 177.451 176.600 0.161 0.000 1.010 66 K CA -0.180 56.202 56.287 0.158 0.000 0.940 66 K CB 1.134 33.728 32.500 0.156 0.000 0.983 66 K HN 1.023 nan 8.250 nan 0.000 0.475 67 A N 1.995 124.932 122.820 0.195 0.000 2.531 67 A HA 0.068 4.404 4.320 0.026 0.000 0.236 67 A C 0.578 178.303 177.584 0.236 0.000 1.062 67 A CA 0.072 52.244 52.037 0.225 0.000 0.760 67 A CB 0.209 19.387 19.000 0.296 0.000 0.995 67 A HN 0.874 nan 8.150 nan 0.000 0.501 68 T N 0.093 114.771 114.554 0.207 0.000 2.975 68 T HA 0.272 4.638 4.350 0.026 0.000 0.261 68 T C 0.279 175.107 174.700 0.213 0.000 0.984 68 T CA 1.040 63.257 62.100 0.195 0.000 0.911 68 T CB -0.098 68.839 68.868 0.114 0.000 1.127 68 T HN 1.165 nan 8.240 nan 0.000 0.514 69 T N -1.228 113.409 114.554 0.139 0.000 2.853 69 T HA 0.420 4.785 4.350 0.026 0.000 0.311 69 T C -2.570 171.925 174.700 -0.341 0.000 1.307 69 T CA -1.372 60.601 62.100 -0.212 0.000 1.019 69 T CB 1.919 70.688 68.868 -0.165 0.000 1.264 69 T HN -0.353 nan 8.240 nan 0.000 0.497 70 P HA -0.114 nan 4.420 nan 0.000 0.217 70 P C 0.880 177.948 177.300 -0.387 0.000 1.148 70 P CA 1.367 64.114 63.100 -0.588 0.000 0.828 70 P CB 0.192 31.431 31.700 -0.768 0.000 0.783 71 E N 0.288 120.298 120.200 -0.318 0.000 2.107 71 E HA -0.138 4.228 4.350 0.026 0.000 0.191 71 E C 2.134 178.664 176.600 -0.116 0.000 0.982 71 E CA 0.991 57.252 56.400 -0.232 0.000 0.809 71 E CB -0.628 28.972 29.700 -0.166 0.000 0.756 71 E HN 0.416 nan 8.360 nan 0.000 0.459 72 E N 0.316 120.490 120.200 -0.044 0.000 2.031 72 E HA -0.189 4.177 4.350 0.026 0.000 0.193 72 E C 1.976 178.651 176.600 0.125 0.000 0.994 72 E CA 0.778 57.215 56.400 0.061 0.000 0.800 72 E CB -0.149 29.602 29.700 0.085 0.000 0.752 72 E HN 0.078 nan 8.360 nan 0.000 0.447 73 L N 1.478 122.801 121.223 0.166 0.000 2.043 73 L HA -0.222 4.134 4.340 0.026 0.000 0.212 73 L C 2.142 179.065 176.870 0.088 0.000 1.075 73 L CA 1.769 56.766 54.840 0.260 0.000 0.752 73 L CB -0.225 42.139 42.059 0.510 0.000 0.891 73 L HN -0.011 nan 8.230 nan 0.000 0.432 74 R N -1.555 118.828 120.500 -0.194 0.000 2.092 74 R HA -0.141 4.214 4.340 0.026 0.000 0.231 74 R C 2.280 178.533 176.300 -0.079 0.000 1.119 74 R CA 1.637 57.446 56.100 -0.485 0.000 0.970 74 R CB -0.391 29.259 30.300 -1.083 0.000 0.864 74 R HN 0.422 nan 8.270 nan 0.000 0.440 75 M N 0.966 120.580 119.600 0.023 0.000 2.067 75 M HA -0.195 4.301 4.480 0.026 0.000 0.260 75 M C 1.049 177.463 176.300 0.191 0.000 1.069 75 M CA 1.827 57.218 55.300 0.153 0.000 1.117 75 M CB -0.060 32.661 32.600 0.201 0.000 1.334 75 M HN -0.005 nan 8.290 nan 0.000 0.407 76 D N 0.577 121.130 120.400 0.256 0.000 2.116 76 D HA -0.184 4.471 4.640 0.026 0.000 0.193 76 D C 1.982 178.409 176.300 0.211 0.000 0.998 76 D CA 1.458 55.644 54.000 0.311 0.000 0.836 76 D CB -0.539 40.524 40.800 0.438 0.000 0.951 76 D HN 0.377 nan 8.370 nan 0.000 0.449 77 L N 0.719 122.001 121.223 0.099 0.000 2.017 77 L HA -0.162 4.194 4.340 0.026 0.000 0.208 77 L C 2.402 179.246 176.870 -0.045 0.000 1.073 77 L CA 1.222 55.975 54.840 -0.146 0.000 0.745 77 L CB -0.335 41.672 42.059 -0.086 0.000 0.894 77 L HN 0.007 nan 8.230 nan 0.000 0.432 78 E N -0.334 119.915 120.200 0.082 0.000 2.097 78 E HA -0.261 4.105 4.350 0.026 0.000 0.196 78 E C 2.204 178.762 176.600 -0.069 0.000 1.000 78 E CA 1.056 57.449 56.400 -0.012 0.000 0.804 78 E CB 0.020 29.747 29.700 0.045 0.000 0.740 78 E HN 0.202 nan 8.360 nan 0.000 0.454 79 K N 0.442 120.780 120.400 -0.104 0.000 2.001 79 K HA -0.087 4.249 4.320 0.026 0.000 0.208 79 K C 2.075 178.599 176.600 -0.127 0.000 1.048 79 K CA 1.181 57.337 56.287 -0.219 0.000 0.932 79 K CB -0.335 31.779 32.500 -0.643 0.000 0.715 79 K HN 0.090 nan 8.250 nan 0.000 0.437 80 A N 1.376 124.163 122.820 -0.055 0.000 1.908 80 A HA -0.170 4.165 4.320 0.026 0.000 0.218 80 A C 2.113 179.654 177.584 -0.072 0.000 1.181 80 A CA 1.248 53.286 52.037 0.002 0.000 0.627 80 A CB -0.537 18.552 19.000 0.147 0.000 0.818 80 A HN 0.224 nan 8.150 nan 0.000 0.445 81 L N 0.776 121.931 121.223 -0.113 0.000 2.079 81 L HA -0.153 4.203 4.340 0.026 0.000 0.210 81 L C 2.933 179.768 176.870 -0.059 0.000 1.081 81 L CA 2.383 57.166 54.840 -0.095 0.000 0.752 81 L CB -1.184 40.801 42.059 -0.124 0.000 0.896 81 L HN 0.642 nan 8.230 nan 0.000 0.433 82 S N -1.456 114.207 115.700 -0.061 0.000 2.469 82 S HA -0.100 4.386 4.470 0.026 0.000 0.238 82 S C 1.656 176.235 174.600 -0.035 0.000 0.998 82 S CA 0.793 58.968 58.200 -0.043 0.000 0.957 82 S CB -0.338 62.841 63.200 -0.035 0.000 0.764 82 S HN 0.485 nan 8.310 nan 0.000 0.514 83 L N 0.091 121.289 121.223 -0.041 0.000 2.693 83 L HA 0.519 4.874 4.340 0.026 0.000 0.235 83 L C -0.046 176.771 176.870 -0.089 0.000 1.127 83 L CA -0.087 54.725 54.840 -0.047 0.000 0.914 83 L CB 0.021 42.060 42.059 -0.033 0.000 1.193 83 L HN 0.224 nan 8.230 nan 0.000 0.502 84 I N 2.434 122.970 120.570 -0.056 0.000 2.339 84 I HA 0.269 4.454 4.170 0.026 0.000 0.290 84 I C -2.098 174.054 176.117 0.059 0.000 0.994 84 I CA -2.019 59.274 61.300 -0.013 0.000 1.191 84 I CB 1.659 39.629 38.000 -0.049 0.000 1.343 84 I HN -0.199 nan 8.210 nan 0.000 0.458 85 P HA 0.250 nan 4.420 nan 0.000 0.271 85 P C 0.200 177.615 177.300 0.192 0.000 1.220 85 P CA 0.596 63.703 63.100 0.012 0.000 0.768 85 P CB 1.062 32.707 31.700 -0.093 0.000 0.848 86 G N 1.868 110.671 108.800 0.004 0.000 2.396 86 G HA2 0.043 4.018 3.960 0.026 0.000 0.254 86 G HA3 0.043 4.018 3.960 0.026 0.000 0.254 86 G C -1.566 173.108 174.900 -0.377 0.000 1.248 86 G CA -0.692 44.324 45.100 -0.139 0.000 1.033 86 G HN 0.687 nan 8.290 nan 0.000 0.502 87 K N 0.373 120.364 120.400 -0.682 0.000 2.507 87 K HA 0.723 5.059 4.320 0.026 0.000 0.252 87 K C -0.173 176.024 176.600 -0.671 0.000 0.943 87 K CA -0.721 55.266 56.287 -0.500 0.000 0.808 87 K CB 0.823 33.165 32.500 -0.262 0.000 1.142 87 K HN 0.691 nan 8.250 nan 0.000 0.426 88 H N 1.661 120.687 119.070 -0.073 0.000 4.003 88 H HA 0.652 5.223 4.556 0.025 0.000 0.368 88 H C -0.333 174.941 175.328 -0.090 0.000 1.587 88 H CA -0.751 55.252 56.048 -0.074 0.000 1.281 88 H CB 1.211 30.922 29.762 -0.085 0.000 1.104 88 H HN 0.400 nan 8.280 nan 0.000 0.776 89 R N -0.280 120.260 120.500 0.065 0.000 2.734 89 R HA 0.590 4.946 4.340 0.026 0.000 0.271 89 R C -1.548 174.719 176.300 -0.055 0.000 1.021 89 R CA -0.847 55.246 56.100 -0.011 0.000 0.893 89 R CB 2.437 32.742 30.300 0.008 0.000 1.244 89 R HN 0.143 nan 8.270 nan 0.000 0.464 90 V N 1.478 121.364 119.914 -0.047 0.000 2.588 90 V HA 0.338 4.474 4.120 0.026 0.000 0.304 90 V C -0.939 175.109 176.094 -0.076 0.000 1.042 90 V CA -0.896 61.353 62.300 -0.085 0.000 0.877 90 V CB 1.901 33.750 31.823 0.043 0.000 0.996 90 V HN 0.616 nan 8.190 nan 0.000 0.425 91 N N 4.733 123.360 118.700 -0.120 0.000 2.437 91 N HA 0.543 5.298 4.740 0.026 0.000 0.259 91 N C -1.102 174.427 175.510 0.031 0.000 0.983 91 N CA -0.199 52.850 53.050 -0.003 0.000 0.937 91 N CB 0.978 39.456 38.487 -0.015 0.000 1.122 91 N HN 0.619 nan 8.380 nan 0.000 0.499 92 L N 2.497 123.786 121.223 0.110 0.000 2.331 92 L HA 0.393 4.749 4.340 0.026 0.000 0.275 92 L C 0.274 177.189 176.870 0.075 0.000 1.022 92 L CA -0.884 53.992 54.840 0.059 0.000 0.812 92 L CB 1.535 43.621 42.059 0.046 0.000 1.257 92 L HN 0.436 nan 8.230 nan 0.000 0.435 93 H N 0.604 119.731 119.070 0.096 0.000 2.499 93 H HA 0.292 4.860 4.556 0.020 0.000 0.340 93 H C 0.446 175.906 175.328 0.220 0.000 1.148 93 H CA 0.077 56.136 56.048 0.018 0.000 1.215 93 H CB 2.370 32.198 29.762 0.109 0.000 1.529 93 H HN 0.789 nan 8.280 nan 0.000 0.510 94 A N 4.230 127.100 122.820 0.084 0.000 1.917 94 A HA -0.199 4.137 4.320 0.026 0.000 0.219 94 A C 2.227 180.135 177.584 0.541 0.000 1.182 94 A CA 1.908 54.212 52.037 0.446 0.000 0.633 94 A CB -1.009 18.244 19.000 0.421 0.000 0.819 94 A HN 0.799 nan 8.150 nan 0.000 0.448 95 I N -4.569 116.186 120.570 0.308 0.000 3.102 95 I HA -0.147 4.038 4.170 0.026 0.000 0.278 95 I C 1.201 177.259 176.117 -0.098 0.000 1.316 95 I CA 1.110 62.447 61.300 0.062 0.000 1.425 95 I CB -0.510 37.417 38.000 -0.122 0.000 1.073 95 I HN 0.265 nan 8.210 nan 0.000 0.503 96 Y N 2.011 122.483 120.300 0.287 0.000 2.493 96 Y HA 0.545 5.108 4.550 0.022 0.000 0.275 96 Y C 1.674 177.893 175.900 0.531 0.000 1.183 96 Y CA -0.417 57.895 58.100 0.354 0.000 1.258 96 Y CB -0.423 38.245 38.460 0.347 0.000 1.108 96 Y HN 0.188 nan 8.280 nan 0.000 0.521 97 A N 0.672 123.667 122.820 0.292 0.000 2.531 97 A HA 0.072 4.408 4.320 0.026 0.000 0.236 97 A C 0.171 177.790 177.584 0.059 0.000 1.062 97 A CA -0.150 51.749 52.037 -0.229 0.000 0.760 97 A CB 0.042 18.960 19.000 -0.137 0.000 0.995 97 A HN 0.461 nan 8.150 nan 0.000 0.501 98 E N 1.020 121.201 120.200 -0.032 0.000 2.035 98 E HA 0.292 4.658 4.350 0.026 0.000 0.271 98 E C 0.236 176.867 176.600 0.052 0.000 0.953 98 E CA 0.103 56.516 56.400 0.021 0.000 0.777 98 E CB 0.669 30.354 29.700 -0.025 0.000 1.104 98 E HN 0.705 nan 8.360 nan 0.000 0.408 99 T N 0.035 114.608 114.554 0.033 0.000 3.266 99 T HA 0.134 4.500 4.350 0.026 0.000 0.278 99 T C 0.264 174.988 174.700 0.041 0.000 1.010 99 T CA -0.555 61.577 62.100 0.053 0.000 0.909 99 T CB -0.247 68.586 68.868 -0.059 0.000 1.122 99 T HN 0.489 nan 8.240 nan 0.000 0.536 100 D N 1.033 121.445 120.400 0.020 0.000 2.686 100 D HA -0.139 4.517 4.640 0.026 0.000 0.235 100 D C 1.352 177.652 176.300 0.001 0.000 1.160 100 D CA 1.762 55.764 54.000 0.004 0.000 0.645 100 D CB -1.340 39.472 40.800 0.021 0.000 1.039 100 D HN 0.947 nan 8.370 nan 0.000 0.423 101 G N -0.664 108.132 108.800 -0.005 0.000 2.184 101 G HA2 -0.383 3.592 3.960 0.026 0.000 0.264 101 G HA3 -0.383 3.592 3.960 0.026 0.000 0.264 101 G C 0.406 175.307 174.900 0.001 0.000 0.975 101 G CA 0.721 45.818 45.100 -0.004 0.000 0.642 101 G HN 0.520 nan 8.290 nan 0.000 0.536 102 K N 0.277 120.681 120.400 0.007 0.000 2.118 102 K HA 0.550 4.886 4.320 0.026 0.000 0.267 102 K C 0.269 176.865 176.600 -0.006 0.000 0.991 102 K CA -0.766 55.526 56.287 0.007 0.000 0.916 102 K CB 2.419 34.934 32.500 0.024 0.000 1.041 102 K HN 0.008 nan 8.250 nan 0.000 0.455 103 V N 3.445 123.354 119.914 -0.008 0.000 2.439 103 V HA 0.060 4.196 4.120 0.026 0.000 0.271 103 V C 0.019 176.099 176.094 -0.022 0.000 1.040 103 V CA -0.409 61.881 62.300 -0.016 0.000 1.002 103 V CB 0.732 32.546 31.823 -0.015 0.000 1.000 103 V HN 0.536 nan 8.190 nan 0.000 0.477 104 V N 3.532 123.417 119.914 -0.048 0.000 2.487 104 V HA 0.633 4.769 4.120 0.026 0.000 0.298 104 V C -0.007 176.074 176.094 -0.022 0.000 1.028 104 V CA -0.770 61.495 62.300 -0.058 0.000 0.860 104 V CB 1.777 33.498 31.823 -0.170 0.000 0.991 104 V HN 0.740 nan 8.190 nan 0.000 0.427 105 E N 3.989 124.202 120.200 0.022 0.000 2.442 105 E HA 0.156 4.522 4.350 0.026 0.000 0.262 105 E C 1.143 177.757 176.600 0.025 0.000 1.004 105 E CA 0.170 56.617 56.400 0.079 0.000 0.928 105 E CB 0.854 30.631 29.700 0.129 0.000 0.937 105 E HN 0.726 nan 8.360 nan 0.000 0.446 106 R N 1.543 122.032 120.500 -0.018 0.000 2.159 106 R HA -0.158 4.198 4.340 0.026 0.000 0.237 106 R C 1.184 177.397 176.300 -0.146 0.000 1.131 106 R CA 1.500 57.482 56.100 -0.197 0.000 0.982 106 R CB -0.011 29.900 30.300 -0.649 0.000 0.868 106 R HN 0.514 nan 8.270 nan 0.000 0.453 107 D N -0.147 120.048 120.400 -0.341 0.000 2.347 107 D HA -0.118 4.537 4.640 0.026 0.000 0.215 107 D C 1.163 177.424 176.300 -0.065 0.000 0.976 107 D CA 0.650 54.483 54.000 -0.278 0.000 0.884 107 D CB 0.054 40.572 40.800 -0.469 0.000 0.915 107 D HN 0.066 nan 8.370 nan 0.000 0.526 108 Q N -0.121 119.678 119.800 -0.001 0.000 2.247 108 Q HA 0.171 4.526 4.340 0.026 0.000 0.204 108 Q C 0.002 176.076 176.000 0.124 0.000 0.872 108 Q CA -0.478 55.357 55.803 0.052 0.000 0.951 108 Q CB 0.548 29.318 28.738 0.053 0.000 1.099 108 Q HN 0.218 nan 8.270 nan 0.000 0.501 109 L N 1.823 123.137 121.223 0.151 0.000 2.462 109 L HA 0.079 4.434 4.340 0.026 0.000 0.272 109 L C 0.434 177.502 176.870 0.330 0.000 1.166 109 L CA 0.781 55.793 54.840 0.288 0.000 0.880 109 L CB 0.193 42.465 42.059 0.356 0.000 1.142 109 L HN 0.074 nan 8.230 nan 0.000 0.473 110 E N 5.163 125.666 120.200 0.504 0.000 2.339 110 E HA 0.362 4.727 4.350 0.026 0.000 0.262 110 E C -1.798 174.841 176.600 0.065 0.000 0.934 110 E CA -1.636 54.846 56.400 0.136 0.000 0.802 110 E CB 1.397 31.074 29.700 -0.039 0.000 1.275 110 E HN 0.304 nan 8.360 nan 0.000 0.427 111 P HA -0.235 nan 4.420 nan 0.000 0.220 111 P C 0.930 178.055 177.300 -0.291 0.000 1.144 111 P CA 1.418 64.294 63.100 -0.374 0.000 0.800 111 P CB 0.011 31.128 31.700 -0.970 0.000 0.772 112 R N -1.069 119.228 120.500 -0.338 0.000 2.152 112 R HA -0.134 4.222 4.340 0.026 0.000 0.232 112 R C 1.416 177.614 176.300 -0.170 0.000 1.117 112 R CA 1.277 57.203 56.100 -0.290 0.000 0.981 112 R CB -1.475 28.625 30.300 -0.333 0.000 0.870 112 R HN 0.329 nan 8.270 nan 0.000 0.451 113 H N -0.710 118.411 119.070 0.086 0.000 2.562 113 H HA 0.058 4.629 4.556 0.025 0.000 0.274 113 H C 0.025 175.250 175.328 -0.173 0.000 1.038 113 H CA 0.518 56.554 56.048 -0.020 0.000 1.161 113 H CB -0.025 29.712 29.762 -0.041 0.000 1.318 113 H HN 0.311 nan 8.280 nan 0.000 0.617 114 F N -0.438 119.739 119.950 0.379 0.000 2.960 114 F HA 0.064 4.606 4.527 0.026 0.000 0.345 114 F C 1.938 178.063 175.800 0.543 0.000 1.147 114 F CA -0.362 57.983 58.000 0.576 0.000 1.099 114 F CB 0.639 40.032 39.000 0.656 0.000 1.219 114 F HN 0.112 nan 8.300 nan 0.000 0.525 115 E N 1.426 121.912 120.200 0.476 0.000 2.150 115 E HA -0.165 4.200 4.350 0.026 0.000 0.193 115 E C 1.375 178.158 176.600 0.304 0.000 0.985 115 E CA 1.217 57.870 56.400 0.421 0.000 0.814 115 E CB -0.184 29.692 29.700 0.293 0.000 0.752 115 E HN 0.366 nan 8.360 nan 0.000 0.466 116 K N 0.195 120.721 120.400 0.209 0.000 2.097 116 K HA -0.146 4.190 4.320 0.026 0.000 0.206 116 K C 1.830 178.516 176.600 0.144 0.000 1.049 116 K CA 1.783 58.126 56.287 0.093 0.000 0.933 116 K CB -0.284 32.177 32.500 -0.065 0.000 0.717 116 K HN 0.284 nan 8.250 nan 0.000 0.442 117 W N 0.788 122.237 121.300 0.248 0.000 2.381 117 W HA -0.174 4.505 4.660 0.031 0.000 0.301 117 W C 2.178 178.858 176.519 0.268 0.000 1.205 117 W CA 0.434 57.953 57.345 0.290 0.000 1.285 117 W CB -0.401 29.272 29.460 0.355 0.000 1.133 117 W HN -0.203 nan 8.180 nan 0.000 0.521 118 V N 0.502 120.670 119.914 0.424 0.000 2.358 118 V HA -0.279 3.856 4.120 0.026 0.000 0.246 118 V C 2.388 178.578 176.094 0.160 0.000 1.047 118 V CA 2.027 64.428 62.300 0.169 0.000 1.035 118 V CB -0.813 31.061 31.823 0.087 0.000 0.658 118 V HN 0.172 nan 8.190 nan 0.000 0.452 119 R N -1.087 119.533 120.500 0.200 0.000 2.091 119 R HA -0.265 4.091 4.340 0.026 0.000 0.238 119 R C 2.194 178.602 176.300 0.180 0.000 1.136 119 R CA 2.413 58.600 56.100 0.145 0.000 0.959 119 R CB -0.436 29.941 30.300 0.128 0.000 0.856 119 R HN 0.658 nan 8.270 nan 0.000 0.437 120 W N 0.866 122.208 121.300 0.070 0.000 2.381 120 W HA -0.101 4.574 4.660 0.025 0.000 0.301 120 W C 1.995 178.617 176.519 0.172 0.000 1.205 120 W CA 1.896 59.310 57.345 0.114 0.000 1.285 120 W CB -0.307 29.204 29.460 0.085 0.000 1.133 120 W HN 0.203 nan 8.180 nan 0.000 0.521 121 A N 0.721 123.643 122.820 0.170 0.000 1.858 121 A HA -0.222 4.113 4.320 0.026 0.000 0.216 121 A C 2.030 179.521 177.584 -0.156 0.000 1.190 121 A CA 2.109 54.083 52.037 -0.106 0.000 0.617 121 A CB -1.105 17.905 19.000 0.017 0.000 0.827 121 A HN 0.381 nan 8.150 nan 0.000 0.443 122 K N -0.134 120.216 120.400 -0.083 0.000 2.009 122 K HA -0.237 4.098 4.320 0.026 0.000 0.210 122 K C 2.330 178.847 176.600 -0.139 0.000 1.049 122 K CA 1.878 58.108 56.287 -0.094 0.000 0.929 122 K CB -0.277 32.188 32.500 -0.058 0.000 0.714 122 K HN 0.448 nan 8.250 nan 0.000 0.440 123 R N -0.346 120.057 120.500 -0.161 0.000 2.139 123 R HA -0.183 4.173 4.340 0.026 0.000 0.243 123 R C 1.074 177.105 176.300 -0.448 0.000 1.145 123 R CA 2.146 58.081 56.100 -0.274 0.000 0.976 123 R CB -0.284 29.860 30.300 -0.259 0.000 0.866 123 R HN 0.454 nan 8.270 nan 0.000 0.449 124 H N -1.377 117.483 119.070 -0.350 0.000 2.551 124 H HA 0.267 4.839 4.556 0.026 0.000 0.271 124 H C 0.648 175.811 175.328 -0.276 0.000 0.984 124 H CA 0.568 56.398 56.048 -0.363 0.000 1.164 124 H CB 1.078 30.494 29.762 -0.576 0.000 1.437 124 H HN 0.543 nan 8.280 nan 0.000 0.550 125 G N 1.036 109.746 108.800 -0.149 0.000 2.246 125 G HA2 -0.278 3.697 3.960 0.026 0.000 0.273 125 G HA3 -0.278 3.697 3.960 0.026 0.000 0.273 125 G C -0.262 174.561 174.900 -0.128 0.000 1.055 125 G CA 0.032 45.058 45.100 -0.123 0.000 0.851 125 G HN 0.279 nan 8.290 nan 0.000 0.500 126 L N -0.024 121.106 121.223 -0.155 0.000 2.331 126 L HA 0.740 5.096 4.340 0.026 0.000 0.275 126 L C 1.258 178.066 176.870 -0.103 0.000 1.022 126 L CA -0.591 54.161 54.840 -0.146 0.000 0.812 126 L CB 1.682 43.608 42.059 -0.220 0.000 1.257 126 L HN 0.230 nan 8.230 nan 0.000 0.435 127 G N 2.100 110.859 108.800 -0.069 0.000 2.507 127 G HA2 0.570 4.546 3.960 0.026 0.000 0.271 127 G HA3 0.570 4.546 3.960 0.026 0.000 0.271 127 G C -0.713 174.154 174.900 -0.054 0.000 1.189 127 G CA -0.541 44.531 45.100 -0.046 0.000 0.859 127 G HN 0.379 nan 8.290 nan 0.000 0.542 128 L N 0.972 122.154 121.223 -0.069 0.000 2.346 128 L HA 0.436 4.792 4.340 0.026 0.000 0.274 128 L C -0.686 176.270 176.870 0.144 0.000 1.007 128 L CA -0.962 53.831 54.840 -0.079 0.000 0.818 128 L CB 2.074 43.812 42.059 -0.535 0.000 1.284 128 L HN 0.405 nan 8.230 nan 0.000 0.424 129 D N 1.190 121.698 120.400 0.179 0.000 2.340 129 D HA 0.563 5.219 4.640 0.026 0.000 0.243 129 D C -1.222 175.315 176.300 0.395 0.000 0.988 129 D CA -0.139 54.018 54.000 0.261 0.000 0.959 129 D CB 3.047 43.944 40.800 0.162 0.000 1.226 129 D HN 0.091 nan 8.370 nan 0.000 0.509 130 F N 0.391 120.402 119.950 0.102 0.000 2.613 130 F HA 0.398 4.938 4.527 0.022 0.000 0.314 130 F C -1.210 174.534 175.800 -0.092 0.000 1.075 130 F CA -0.662 57.334 58.000 -0.007 0.000 0.945 130 F CB 1.833 40.728 39.000 -0.176 0.000 1.310 130 F HN 0.112 nan 8.300 nan 0.000 0.467 131 N N 3.835 121.951 118.700 -0.973 0.000 2.425 131 N HA 0.307 5.062 4.740 0.026 0.000 0.289 131 N C -3.064 171.828 175.510 -1.029 0.000 1.074 131 N CA -1.287 51.255 53.050 -0.847 0.000 0.905 131 N CB 2.849 40.678 38.487 -1.096 0.000 1.586 131 N HN 0.163 nan 8.380 nan 0.000 0.490 132 P HA 0.089 nan 4.420 nan 0.000 0.271 132 P C -0.485 176.815 177.300 0.000 0.000 1.233 132 P CA 0.077 62.993 63.100 -0.306 0.000 0.789 132 P CB 0.523 32.004 31.700 -0.365 0.000 0.951 133 T N 2.780 117.547 114.554 0.354 0.000 2.809 133 T HA 0.309 4.674 4.350 0.026 0.000 0.296 133 T C 0.460 174.989 174.700 -0.285 0.000 1.015 133 T CA -0.326 61.715 62.100 -0.097 0.000 0.954 133 T CB 0.156 68.905 68.868 -0.199 0.000 0.950 133 T HN 0.191 nan 8.240 nan 0.000 0.450 134 L N 4.205 125.114 121.223 -0.524 0.000 3.017 134 L HA 0.425 4.780 4.340 0.026 0.000 0.255 134 L C -0.476 176.003 176.870 -0.652 0.000 1.247 134 L CA 0.054 54.446 54.840 -0.745 0.000 1.038 134 L CB -1.121 40.537 42.059 -0.669 0.000 1.380 134 L HN 0.585 nan 8.230 nan 0.000 0.548 135 F N -3.646 116.159 119.950 -0.242 0.000 2.706 135 F HA 0.623 5.168 4.527 0.030 0.000 0.328 135 F C 0.896 176.709 175.800 0.023 0.000 1.123 135 F CA -1.767 56.150 58.000 -0.139 0.000 0.978 135 F CB 0.300 39.255 39.000 -0.074 0.000 1.404 135 F HN -0.086 nan 8.300 nan 0.000 0.497 136 S N 1.325 117.247 115.700 0.369 0.000 3.356 136 S HA -0.180 4.306 4.470 0.026 0.000 0.376 136 S C -0.738 174.009 174.600 0.244 0.000 0.924 136 S CA 1.177 59.532 58.200 0.258 0.000 1.316 136 S CB -2.159 61.195 63.200 0.256 0.000 0.922 136 S HN 1.183 nan 8.310 nan 0.000 0.553 137 H N -0.091 119.065 119.070 0.143 0.000 3.064 137 H HA 0.237 4.823 4.556 0.050 0.000 0.352 137 H C 0.581 175.988 175.328 0.132 0.000 1.260 137 H CA -0.624 55.520 56.048 0.161 0.000 1.160 137 H CB 1.144 31.118 29.762 0.354 0.000 1.879 137 H HN 0.136 nan 8.280 nan 0.000 0.544 138 E N 2.151 122.364 120.200 0.022 0.000 2.118 138 E HA -0.123 4.242 4.350 0.026 0.000 0.195 138 E C 0.671 177.389 176.600 0.197 0.000 0.992 138 E CA 1.074 57.508 56.400 0.057 0.000 0.804 138 E CB 0.239 29.877 29.700 -0.104 0.000 0.741 138 E HN 0.467 nan 8.360 nan 0.000 0.458 139 K N -0.532 120.133 120.400 0.441 0.000 2.458 139 K HA 0.138 4.474 4.320 0.026 0.000 0.194 139 K C 1.032 177.947 176.600 0.525 0.000 1.024 139 K CA 0.329 56.750 56.287 0.222 0.000 1.108 139 K CB 0.546 32.826 32.500 -0.368 0.000 0.846 139 K HN -0.047 nan 8.250 nan 0.000 0.518 140 A N 1.088 124.182 122.820 0.456 0.000 2.545 140 A HA 0.024 4.360 4.320 0.026 0.000 0.263 140 A C 1.544 179.208 177.584 0.134 0.000 1.202 140 A CA -0.311 51.852 52.037 0.210 0.000 0.959 140 A CB 0.032 19.061 19.000 0.048 0.000 1.124 140 A HN 0.252 nan 8.150 nan 0.000 0.543 141 K N 0.056 120.547 120.400 0.151 0.000 2.209 141 K HA -0.115 4.221 4.320 0.026 0.000 0.204 141 K C 0.226 176.882 176.600 0.092 0.000 1.048 141 K CA 1.621 57.971 56.287 0.105 0.000 0.940 141 K CB -0.194 32.358 32.500 0.087 0.000 0.729 141 K HN 0.163 nan 8.250 nan 0.000 0.451 142 D N 0.757 121.233 120.400 0.127 0.000 2.363 142 D HA 0.013 4.668 4.640 0.026 0.000 0.226 142 D C 0.904 177.221 176.300 0.028 0.000 1.020 142 D CA 1.144 55.207 54.000 0.105 0.000 0.892 142 D CB 0.288 41.191 40.800 0.171 0.000 0.900 142 D HN 0.566 nan 8.370 nan 0.000 0.531 143 G N 0.753 109.556 108.800 0.004 0.000 2.160 143 G HA2 -0.265 3.710 3.960 0.026 0.000 0.244 143 G HA3 -0.265 3.710 3.960 0.026 0.000 0.244 143 G C 0.014 174.814 174.900 -0.166 0.000 1.022 143 G CA 0.081 45.131 45.100 -0.084 0.000 0.741 143 G HN 0.336 nan 8.290 nan 0.000 0.508 144 L N -1.667 119.507 121.223 -0.082 0.000 2.434 144 L HA 0.801 5.156 4.340 0.026 0.000 0.260 144 L C 0.541 177.422 176.870 0.017 0.000 0.983 144 L CA -0.552 54.226 54.840 -0.105 0.000 0.820 144 L CB 2.296 44.255 42.059 -0.167 0.000 1.361 144 L HN 0.177 nan 8.230 nan 0.000 0.410 145 T N 0.027 114.508 114.554 -0.122 0.000 3.277 145 T HA 0.298 4.664 4.350 0.026 0.000 0.136 145 T C 1.024 175.688 174.700 -0.060 0.000 0.874 145 T CA -0.116 61.787 62.100 -0.328 0.000 0.823 145 T CB -0.074 68.349 68.868 -0.742 0.000 1.493 145 T HN 0.391 nan 8.240 nan 0.000 0.296 146 L N 1.327 122.464 121.223 -0.143 0.000 2.552 146 L HA 0.310 4.666 4.340 0.026 0.000 0.227 146 L C 1.761 178.618 176.870 -0.022 0.000 1.146 146 L CA 0.703 55.520 54.840 -0.037 0.000 0.858 146 L CB -0.156 41.841 42.059 -0.104 0.000 0.969 146 L HN 0.341 nan 8.230 nan 0.000 0.451 147 A N -2.681 120.107 122.820 -0.053 0.000 2.538 147 A HA 0.091 4.427 4.320 0.026 0.000 0.269 147 A C 0.477 178.064 177.584 0.005 0.000 1.231 147 A CA -0.386 51.622 52.037 -0.049 0.000 0.948 147 A CB -0.281 18.636 19.000 -0.139 0.000 1.110 147 A HN 0.211 nan 8.150 nan 0.000 0.529 148 H N 1.860 120.921 119.070 -0.016 0.000 3.001 148 H HA 0.041 4.606 4.556 0.016 0.000 0.334 148 H C -1.397 173.958 175.328 0.046 0.000 1.034 148 H CA -0.389 55.674 56.048 0.025 0.000 1.420 148 H CB 1.296 31.100 29.762 0.070 0.000 1.405 148 H HN 0.154 nan 8.280 nan 0.000 0.593 149 P HA -0.140 nan 4.420 nan 0.000 0.218 149 P C 0.409 177.825 177.300 0.194 0.000 1.149 149 P CA 0.879 64.022 63.100 0.073 0.000 0.817 149 P CB 0.283 31.980 31.700 -0.005 0.000 0.785 150 D N 0.450 121.106 120.400 0.427 0.000 2.338 150 D HA -0.009 4.647 4.640 0.026 0.000 0.255 150 D C 1.218 177.609 176.300 0.153 0.000 1.237 150 D CA -0.012 54.142 54.000 0.257 0.000 0.883 150 D CB 0.657 41.585 40.800 0.213 0.000 1.087 150 D HN 0.016 nan 8.370 nan 0.000 0.485 151 Q N 3.109 122.969 119.800 0.100 0.000 2.197 151 Q HA -0.253 4.103 4.340 0.026 0.000 0.207 151 Q C 1.511 177.541 176.000 0.051 0.000 0.984 151 Q CA 1.646 57.493 55.803 0.073 0.000 0.869 151 Q CB 0.171 28.942 28.738 0.056 0.000 0.906 151 Q HN 0.650 nan 8.270 nan 0.000 0.426 152 A N 0.484 123.318 122.820 0.022 0.000 1.897 152 A HA -0.142 4.194 4.320 0.026 0.000 0.215 152 A C 1.866 179.438 177.584 -0.021 0.000 1.181 152 A CA 0.889 52.922 52.037 -0.006 0.000 0.620 152 A CB -0.369 18.611 19.000 -0.034 0.000 0.821 152 A HN 0.355 nan 8.150 nan 0.000 0.443 153 I N 0.305 120.834 120.570 -0.068 0.000 2.099 153 I HA -0.254 3.931 4.170 0.026 0.000 0.239 153 I C 2.566 178.782 176.117 0.164 0.000 1.066 153 I CA 1.606 62.867 61.300 -0.066 0.000 1.324 153 I CB -1.506 36.304 38.000 -0.316 0.000 1.037 153 I HN 0.373 nan 8.210 nan 0.000 0.401 154 R N 0.216 120.822 120.500 0.177 0.000 2.113 154 R HA -0.273 4.082 4.340 0.026 0.000 0.244 154 R C 2.223 178.624 176.300 0.168 0.000 1.142 154 R CA 1.845 58.070 56.100 0.209 0.000 0.953 154 R CB -0.568 29.815 30.300 0.139 0.000 0.860 154 R HN 0.372 nan 8.270 nan 0.000 0.438 155 Q N 0.554 120.416 119.800 0.105 0.000 2.084 155 Q HA -0.158 4.198 4.340 0.026 0.000 0.202 155 Q C 1.751 177.776 176.000 0.041 0.000 0.978 155 Q CA 1.575 57.414 55.803 0.061 0.000 0.844 155 Q CB -0.381 28.385 28.738 0.045 0.000 0.898 155 Q HN 0.373 nan 8.270 nan 0.000 0.426 156 F N -1.219 118.642 119.950 -0.149 0.000 2.134 156 F HA -0.146 4.398 4.527 0.028 0.000 0.299 156 F C 1.239 176.859 175.800 -0.299 0.000 1.097 156 F CA 1.626 59.448 58.000 -0.296 0.000 1.264 156 F CB -0.354 38.353 39.000 -0.489 0.000 1.001 156 F HN 0.156 nan 8.300 nan 0.000 0.479 157 W N 0.487 121.779 121.300 -0.013 0.000 2.476 157 W HA 0.008 4.591 4.660 -0.128 0.000 0.281 157 W C 2.305 178.733 176.519 -0.152 0.000 1.230 157 W CA 0.692 57.956 57.345 -0.135 0.000 1.287 157 W CB -0.397 29.051 29.460 -0.020 0.000 1.108 157 W HN -0.014 nan 8.180 nan 0.000 0.567 158 I N 0.585 121.211 120.570 0.093 0.000 2.118 158 I HA -0.368 3.817 4.170 0.026 0.000 0.241 158 I C 2.013 178.084 176.117 -0.077 0.000 1.070 158 I CA 1.570 62.862 61.300 -0.014 0.000 1.327 158 I CB -0.598 37.395 38.000 -0.013 0.000 1.034 158 I HN -0.064 nan 8.210 nan 0.000 0.405 159 D N -0.432 119.901 120.400 -0.112 0.000 2.123 159 D HA -0.252 4.404 4.640 0.026 0.000 0.196 159 D C 2.006 178.214 176.300 -0.153 0.000 0.992 159 D CA 1.601 55.517 54.000 -0.139 0.000 0.833 159 D CB -0.530 40.170 40.800 -0.167 0.000 0.954 159 D HN 0.451 nan 8.370 nan 0.000 0.455 160 H N 0.244 119.117 119.070 -0.329 0.000 2.352 160 H HA -0.089 4.468 4.556 0.002 0.000 0.299 160 H C 1.988 177.262 175.328 -0.089 0.000 1.097 160 H CA 1.639 57.540 56.048 -0.245 0.000 1.311 160 H CB -0.420 29.152 29.762 -0.317 0.000 1.377 160 H HN 0.104 nan 8.280 nan 0.000 0.504 161 C N -0.177 118.974 119.300 -0.249 0.000 2.446 161 C HA -0.006 4.470 4.460 0.026 0.000 0.277 161 C C 2.958 177.832 174.990 -0.193 0.000 1.275 161 C CA 0.730 59.583 59.018 -0.276 0.000 1.727 161 C CB -1.010 26.606 27.740 -0.207 0.000 2.010 161 C HN 0.585 nan 8.230 nan 0.000 0.486 162 I N 1.774 122.257 120.570 -0.145 0.000 2.163 162 I HA -0.269 3.916 4.170 0.026 0.000 0.243 162 I C 2.778 178.849 176.117 -0.076 0.000 1.085 162 I CA 1.854 63.102 61.300 -0.087 0.000 1.347 162 I CB -0.521 37.439 38.000 -0.067 0.000 1.044 162 I HN 0.294 nan 8.210 nan 0.000 0.408 163 A N -0.302 122.465 122.820 -0.089 0.000 1.972 163 A HA -0.190 4.145 4.320 0.026 0.000 0.219 163 A C 2.444 179.987 177.584 -0.068 0.000 1.169 163 A CA 2.133 54.136 52.037 -0.057 0.000 0.635 163 A CB -0.633 18.360 19.000 -0.012 0.000 0.810 163 A HN 0.412 nan 8.150 nan 0.000 0.446 164 S N -0.461 115.178 115.700 -0.102 0.000 2.383 164 S HA -0.116 4.369 4.470 0.026 0.000 0.227 164 S C 2.012 176.602 174.600 -0.017 0.000 1.026 164 S CA 1.180 59.402 58.200 0.036 0.000 0.981 164 S CB -0.261 62.921 63.200 -0.030 0.000 0.818 164 S HN 0.643 nan 8.310 nan 0.000 0.472 165 R N 1.439 121.917 120.500 -0.035 0.000 2.096 165 R HA 0.001 4.356 4.340 0.026 0.000 0.235 165 R C 2.227 178.487 176.300 -0.066 0.000 1.127 165 R CA 1.035 57.128 56.100 -0.013 0.000 0.968 165 R CB -0.224 30.105 30.300 0.048 0.000 0.861 165 R HN 0.368 nan 8.270 nan 0.000 0.440 166 K N 0.629 120.980 120.400 -0.081 0.000 2.057 166 K HA -0.101 4.234 4.320 0.026 0.000 0.207 166 K C 2.121 178.615 176.600 -0.177 0.000 1.049 166 K CA 1.257 57.492 56.287 -0.086 0.000 0.931 166 K CB -0.186 32.277 32.500 -0.062 0.000 0.714 166 K HN 0.151 nan 8.250 nan 0.000 0.440 167 I N 0.934 121.298 120.570 -0.342 0.000 2.179 167 I HA -0.207 3.978 4.170 0.026 0.000 0.242 167 I C 2.539 178.059 176.117 -0.995 0.000 1.088 167 I CA 1.475 62.367 61.300 -0.680 0.000 1.357 167 I CB -0.653 36.688 38.000 -1.099 0.000 1.051 167 I HN 0.282 nan 8.210 nan 0.000 0.409 168 G N -0.095 108.203 108.800 -0.837 0.000 2.432 168 G HA2 -0.282 3.693 3.960 0.026 0.000 0.219 168 G HA3 -0.282 3.693 3.960 0.026 0.000 0.219 168 G C 1.538 176.326 174.900 -0.187 0.000 1.135 168 G CA 0.796 45.562 45.100 -0.557 0.000 0.767 168 G HN 0.468 nan 8.290 nan 0.000 0.550 169 E N -0.649 119.485 120.200 -0.109 0.000 2.051 169 E HA -0.209 4.157 4.350 0.026 0.000 0.192 169 E C 2.030 178.647 176.600 0.027 0.000 0.991 169 E CA 0.908 57.323 56.400 0.026 0.000 0.799 169 E CB -0.315 29.407 29.700 0.038 0.000 0.748 169 E HN 0.481 nan 8.360 nan 0.000 0.449 170 Y N 0.859 121.078 120.300 -0.134 0.000 2.070 170 Y HA -0.290 4.275 4.550 0.024 0.000 0.280 170 Y C 1.850 177.826 175.900 0.125 0.000 1.148 170 Y CA 2.174 60.246 58.100 -0.047 0.000 1.125 170 Y CB -0.933 37.493 38.460 -0.057 0.000 0.975 170 Y HN 0.093 nan 8.280 nan 0.000 0.492 171 F N 0.020 119.822 119.950 -0.247 0.000 2.053 171 F HA -0.411 4.136 4.527 0.034 0.000 0.295 171 F C 2.625 178.326 175.800 -0.164 0.000 1.102 171 F CA 0.842 58.699 58.000 -0.238 0.000 1.225 171 F CB -1.074 37.855 39.000 -0.120 0.000 0.961 171 F HN 0.295 nan 8.300 nan 0.000 0.495 172 G N -0.253 108.640 108.800 0.155 0.000 2.404 172 G HA2 -0.217 3.759 3.960 0.026 0.000 0.215 172 G HA3 -0.217 3.759 3.960 0.026 0.000 0.215 172 G C 1.501 176.459 174.900 0.096 0.000 1.174 172 G CA 0.720 45.918 45.100 0.164 0.000 0.780 172 G HN 0.255 nan 8.290 nan 0.000 0.537 173 K N 0.024 120.341 120.400 -0.139 0.000 2.063 173 K HA -0.111 4.224 4.320 0.026 0.000 0.208 173 K C 2.401 178.893 176.600 -0.180 0.000 1.048 173 K CA 1.535 57.600 56.287 -0.369 0.000 0.928 173 K CB -0.090 32.097 32.500 -0.520 0.000 0.713 173 K HN 0.304 nan 8.250 nan 0.000 0.442 174 E N -0.122 119.953 120.200 -0.208 0.000 2.216 174 E HA -0.066 4.299 4.350 0.026 0.000 0.192 174 E C 0.970 177.496 176.600 -0.124 0.000 0.988 174 E CA 0.629 56.901 56.400 -0.213 0.000 0.834 174 E CB 0.359 29.809 29.700 -0.415 0.000 0.772 174 E HN 0.022 nan 8.360 nan 0.000 0.479 175 L N 0.569 121.741 121.223 -0.084 0.000 2.693 175 L HA 0.202 4.558 4.340 0.026 0.000 0.235 175 L C -0.092 176.769 176.870 -0.015 0.000 1.127 175 L CA 0.629 55.434 54.840 -0.058 0.000 0.914 175 L CB -0.338 41.680 42.059 -0.067 0.000 1.193 175 L HN 0.133 nan 8.230 nan 0.000 0.502 176 E N -0.515 119.697 120.200 0.021 0.000 2.722 176 E HA -0.225 4.141 4.350 0.026 0.000 0.265 176 E C 0.257 176.886 176.600 0.047 0.000 1.081 176 E CA 0.682 57.114 56.400 0.055 0.000 0.781 176 E CB -1.974 27.742 29.700 0.027 0.000 1.372 176 E HN 0.320 nan 8.360 nan 0.000 0.423 177 T N 0.492 115.078 114.554 0.053 0.000 2.952 177 T HA 0.418 4.784 4.350 0.026 0.000 0.305 177 T C -2.693 172.054 174.700 0.078 0.000 1.064 177 T CA -1.736 60.393 62.100 0.047 0.000 1.008 177 T CB 1.890 70.770 68.868 0.021 0.000 1.078 177 T HN -0.142 nan 8.240 nan 0.000 0.459 178 P HA 0.263 nan 4.420 nan 0.000 0.271 178 P C -0.344 177.017 177.300 0.101 0.000 1.218 178 P CA -0.452 62.701 63.100 0.089 0.000 0.780 178 P CB 0.325 32.050 31.700 0.042 0.000 0.901 179 C N 4.654 124.034 119.300 0.134 0.000 2.452 179 C HA 0.441 4.916 4.460 0.026 0.000 0.379 179 C C 0.146 175.208 174.990 0.120 0.000 1.275 179 C CA -0.692 58.423 59.018 0.162 0.000 2.056 179 C CB -1.234 26.638 27.740 0.220 0.000 2.506 179 C HN 0.527 nan 8.230 nan 0.000 0.560 180 L N 6.717 128.012 121.223 0.121 0.000 2.283 180 L HA 0.369 4.724 4.340 0.026 0.000 0.287 180 L C 0.379 177.318 176.870 0.115 0.000 1.073 180 L CA 0.853 55.749 54.840 0.094 0.000 0.822 180 L CB 0.810 42.914 42.059 0.075 0.000 1.186 180 L HN 0.855 nan 8.230 nan 0.000 0.436 181 T N 5.130 119.743 114.554 0.097 0.000 2.738 181 T HA 0.245 4.610 4.350 0.026 0.000 0.298 181 T C -0.038 174.697 174.700 0.057 0.000 0.962 181 T CA -0.380 61.781 62.100 0.100 0.000 0.972 181 T CB -0.025 68.913 68.868 0.117 0.000 0.928 181 T HN 0.603 nan 8.240 nan 0.000 0.474 182 N N 4.062 122.768 118.700 0.010 0.000 2.421 182 N HA 0.323 5.079 4.740 0.026 0.000 0.285 182 N C -0.879 174.620 175.510 -0.018 0.000 1.027 182 N CA -0.535 52.512 53.050 -0.005 0.000 0.918 182 N CB 0.992 39.473 38.487 -0.009 0.000 1.152 182 N HN 0.485 nan 8.380 nan 0.000 0.485 183 I N 3.239 123.807 120.570 -0.004 0.000 2.312 183 I HA 0.246 4.431 4.170 0.026 0.000 0.290 183 I C -0.852 175.283 176.117 0.030 0.000 1.008 183 I CA -0.715 60.575 61.300 -0.017 0.000 1.226 183 I CB 0.707 38.685 38.000 -0.037 0.000 1.371 183 I HN 0.504 nan 8.210 nan 0.000 0.468 184 W N 9.720 130.974 121.300 -0.076 0.000 2.600 184 W HA 0.694 5.391 4.660 0.061 0.000 0.325 184 W C -1.163 175.357 176.519 0.002 0.000 1.034 184 W CA -1.014 56.316 57.345 -0.025 0.000 1.226 184 W CB 1.142 30.613 29.460 0.018 0.000 1.379 184 W HN 0.319 nan 8.180 nan 0.000 0.466 185 I N 5.766 125.712 120.570 -1.041 0.000 2.509 185 I HA 0.601 4.787 4.170 0.026 0.000 0.293 185 I C -1.814 173.454 176.117 -1.414 0.000 1.020 185 I CA -2.699 57.958 61.300 -1.070 0.000 1.088 185 I CB 2.685 40.347 38.000 -0.563 0.000 1.267 185 I HN 0.308 nan 8.210 nan 0.000 0.430 186 P HA 0.046 nan 4.420 nan 0.000 0.245 186 P C -0.382 176.669 177.300 -0.416 0.000 1.212 186 P CA 0.136 62.789 63.100 -0.744 0.000 0.774 186 P CB -0.069 31.345 31.700 -0.477 0.000 0.999 187 D N 0.885 121.016 120.400 -0.448 0.000 2.525 187 D HA 0.353 5.009 4.640 0.026 0.000 0.235 187 D C 1.313 177.381 176.300 -0.388 0.000 1.137 187 D CA 1.349 55.119 54.000 -0.384 0.000 0.868 187 D CB 0.239 40.811 40.800 -0.379 0.000 1.180 187 D HN 0.232 nan 8.370 nan 0.000 0.465 188 G N 0.312 108.861 108.800 -0.418 0.000 2.335 188 G HA2 0.376 4.352 3.960 0.026 0.000 0.291 188 G HA3 0.376 4.352 3.960 0.026 0.000 0.291 188 G C -1.967 172.630 174.900 -0.505 0.000 1.261 188 G CA -0.891 43.959 45.100 -0.417 0.000 0.871 188 G HN 0.335 nan 8.290 nan 0.000 0.491 189 Y N 0.223 120.612 120.300 0.147 0.000 2.477 189 Y HA 0.547 5.118 4.550 0.035 0.000 0.347 189 Y C 1.429 177.386 175.900 0.095 0.000 0.981 189 Y CA -0.808 57.362 58.100 0.116 0.000 1.033 189 Y CB 2.755 41.294 38.460 0.131 0.000 1.245 189 Y HN 0.641 nan 8.280 nan 0.000 0.455 190 K N 0.505 121.040 120.400 0.226 0.000 2.001 190 K HA -0.186 4.150 4.320 0.026 0.000 0.214 190 K C 0.181 176.858 176.600 0.127 0.000 1.050 190 K CA 1.814 58.186 56.287 0.142 0.000 0.934 190 K CB 0.026 32.586 32.500 0.099 0.000 0.718 190 K HN 0.673 nan 8.250 nan 0.000 0.443 191 D N -0.969 119.502 120.400 0.117 0.000 2.494 191 D HA 0.119 4.774 4.640 0.026 0.000 0.259 191 D C -0.927 175.395 176.300 0.038 0.000 1.109 191 D CA -0.238 53.795 54.000 0.055 0.000 1.040 191 D CB 1.537 42.346 40.800 0.015 0.000 1.175 191 D HN -0.001 nan 8.370 nan 0.000 0.584 192 T N 3.026 117.574 114.554 -0.009 0.000 2.822 192 T HA 0.149 4.514 4.350 0.026 0.000 0.288 192 T C -1.873 172.746 174.700 -0.135 0.000 0.991 192 T CA -0.689 61.382 62.100 -0.048 0.000 1.176 192 T CB 0.307 69.143 68.868 -0.054 0.000 0.951 192 T HN 0.247 nan 8.240 nan 0.000 0.526 193 P HA 0.277 nan 4.420 nan 0.000 0.279 193 P C 0.329 177.449 177.300 -0.300 0.000 1.252 193 P CA -0.706 62.162 63.100 -0.386 0.000 0.811 193 P CB 1.033 32.414 31.700 -0.532 0.000 1.035 194 S N -1.391 114.132 115.700 -0.295 0.000 2.556 194 S HA 0.147 4.633 4.470 0.026 0.000 0.216 194 S C 0.178 174.670 174.600 -0.179 0.000 0.970 194 S CA -0.115 57.966 58.200 -0.198 0.000 0.912 194 S CB -0.269 62.833 63.200 -0.164 0.000 0.790 194 S HN 0.518 nan 8.310 nan 0.000 0.504 195 D N 0.389 120.653 120.400 -0.226 0.000 2.764 195 D HA 0.347 5.002 4.640 0.026 0.000 0.227 195 D C 0.195 176.368 176.300 -0.211 0.000 1.347 195 D CA -0.397 53.508 54.000 -0.158 0.000 0.953 195 D CB 1.379 42.121 40.800 -0.096 0.000 1.476 195 D HN -0.021 nan 8.370 nan 0.000 0.585 196 R N 2.246 122.629 120.500 -0.194 0.000 2.282 196 R HA 0.133 4.489 4.340 0.026 0.000 0.195 196 R C 1.652 177.979 176.300 0.045 0.000 0.909 196 R CA -0.020 55.938 56.100 -0.238 0.000 1.039 196 R CB 0.577 30.750 30.300 -0.211 0.000 1.015 196 R HN 0.314 nan 8.270 nan 0.000 0.513 197 L N 0.757 122.000 121.223 0.034 0.000 2.084 197 L HA -0.064 4.291 4.340 0.026 0.000 0.202 197 L C 2.472 179.394 176.870 0.087 0.000 1.074 197 L CA 2.179 57.066 54.840 0.079 0.000 0.757 197 L CB -0.750 41.343 42.059 0.056 0.000 0.918 197 L HN 0.120 nan 8.230 nan 0.000 0.444 198 T N -1.337 113.254 114.554 0.062 0.000 2.720 198 T HA -0.076 4.290 4.350 0.026 0.000 0.268 198 T C -0.236 174.509 174.700 0.074 0.000 1.037 198 T CA 1.433 63.572 62.100 0.064 0.000 1.144 198 T CB -1.829 67.066 68.868 0.045 0.000 0.864 198 T HN 0.327 nan 8.240 nan 0.000 0.444 199 P HA -0.067 nan 4.420 nan 0.000 0.216 199 P C 1.643 178.941 177.300 -0.003 0.000 1.150 199 P CA 1.338 64.481 63.100 0.072 0.000 0.837 199 P CB -0.204 31.597 31.700 0.169 0.000 0.786 200 R N -0.138 120.372 120.500 0.018 0.000 2.090 200 R HA -0.036 4.319 4.340 0.026 0.000 0.228 200 R C 2.507 178.866 176.300 0.099 0.000 1.110 200 R CA 1.075 57.125 56.100 -0.084 0.000 0.973 200 R CB -0.415 29.890 30.300 0.009 0.000 0.869 200 R HN 0.147 nan 8.270 nan 0.000 0.440 201 K N 0.741 121.224 120.400 0.137 0.000 2.063 201 K HA -0.161 4.174 4.320 0.026 0.000 0.208 201 K C 2.092 178.769 176.600 0.129 0.000 1.048 201 K CA 1.396 57.777 56.287 0.157 0.000 0.928 201 K CB 0.081 32.648 32.500 0.112 0.000 0.713 201 K HN 0.087 nan 8.250 nan 0.000 0.442 202 R N 0.241 120.787 120.500 0.076 0.000 2.075 202 R HA -0.136 4.220 4.340 0.026 0.000 0.232 202 R C 2.391 178.712 176.300 0.036 0.000 1.126 202 R CA 1.134 57.268 56.100 0.056 0.000 0.963 202 R CB -0.426 29.898 30.300 0.040 0.000 0.858 202 R HN 0.192 nan 8.270 nan 0.000 0.435 203 L N 1.819 123.025 121.223 -0.029 0.000 2.046 203 L HA -0.179 4.176 4.340 0.026 0.000 0.208 203 L C 2.279 179.199 176.870 0.083 0.000 1.077 203 L CA 1.874 56.663 54.840 -0.085 0.000 0.747 203 L CB -0.485 41.357 42.059 -0.363 0.000 0.896 203 L HN -0.018 nan 8.230 nan 0.000 0.432 204 K N -0.378 120.200 120.400 0.296 0.000 2.020 204 K HA -0.267 4.068 4.320 0.026 0.000 0.212 204 K C 2.035 178.805 176.600 0.283 0.000 1.050 204 K CA 2.193 58.743 56.287 0.438 0.000 0.929 204 K CB -0.221 32.559 32.500 0.465 0.000 0.714 204 K HN 0.473 nan 8.250 nan 0.000 0.443 205 E N -0.011 120.302 120.200 0.189 0.000 2.058 205 E HA -0.169 4.196 4.350 0.026 0.000 0.194 205 E C 2.072 178.728 176.600 0.093 0.000 0.997 205 E CA 1.793 58.275 56.400 0.136 0.000 0.801 205 E CB -0.002 29.759 29.700 0.102 0.000 0.746 205 E HN 0.264 nan 8.360 nan 0.000 0.450 206 S N 0.663 116.396 115.700 0.055 0.000 2.365 206 S HA -0.187 4.299 4.470 0.026 0.000 0.225 206 S C 1.976 176.540 174.600 -0.059 0.000 1.039 206 S CA 1.005 59.205 58.200 0.001 0.000 1.033 206 S CB -0.281 62.908 63.200 -0.018 0.000 0.887 206 S HN 0.184 nan 8.310 nan 0.000 0.447 207 L N 1.234 122.413 121.223 -0.073 0.000 2.027 207 L HA -0.148 4.208 4.340 0.026 0.000 0.206 207 L C 2.282 179.144 176.870 -0.013 0.000 1.074 207 L CA 1.206 55.915 54.840 -0.218 0.000 0.745 207 L CB -0.777 41.100 42.059 -0.303 0.000 0.898 207 L HN 0.176 nan 8.230 nan 0.000 0.433 208 D N -0.088 120.464 120.400 0.253 0.000 2.157 208 D HA -0.267 4.388 4.640 0.026 0.000 0.191 208 D C 2.281 178.667 176.300 0.143 0.000 1.004 208 D CA 1.448 55.617 54.000 0.281 0.000 0.854 208 D CB -0.175 40.762 40.800 0.228 0.000 0.936 208 D HN 0.381 nan 8.370 nan 0.000 0.446 209 Q N -0.422 119.412 119.800 0.056 0.000 2.079 209 Q HA -0.060 4.295 4.340 0.026 0.000 0.200 209 Q C 2.560 178.540 176.000 -0.033 0.000 0.974 209 Q CA 0.604 56.419 55.803 0.021 0.000 0.840 209 Q CB -0.045 28.697 28.738 0.008 0.000 0.898 209 Q HN 0.359 nan 8.270 nan 0.000 0.430 210 I N -0.123 120.349 120.570 -0.163 0.000 2.208 210 I HA -0.257 3.929 4.170 0.026 0.000 0.245 210 I C 1.081 177.080 176.117 -0.197 0.000 1.097 210 I CA 1.166 62.291 61.300 -0.291 0.000 1.363 210 I CB -0.025 37.628 38.000 -0.577 0.000 1.051 210 I HN 0.119 nan 8.210 nan 0.000 0.413 211 F N 0.409 120.404 119.950 0.074 0.000 2.692 211 F HA 0.294 4.891 4.527 0.116 0.000 0.303 211 F C 2.000 177.838 175.800 0.064 0.000 1.114 211 F CA 0.010 58.056 58.000 0.077 0.000 1.361 211 F CB -1.186 37.888 39.000 0.124 0.000 1.063 211 F HN -0.068 nan 8.300 nan 0.000 0.550 212 A N 0.856 123.784 122.820 0.179 0.000 1.841 212 A HA 0.093 4.429 4.320 0.026 0.000 0.216 212 A C 1.788 179.437 177.584 0.107 0.000 1.199 212 A CA 1.009 53.122 52.037 0.126 0.000 0.621 212 A CB -1.179 17.869 19.000 0.080 0.000 0.835 212 A HN 0.219 nan 8.150 nan 0.000 0.445 213 A N 1.009 123.882 122.820 0.090 0.000 2.537 213 A HA 0.316 4.651 4.320 0.026 0.000 0.260 213 A C 0.106 177.743 177.584 0.087 0.000 1.082 213 A CA -0.068 52.014 52.037 0.074 0.000 0.765 213 A CB -0.382 18.654 19.000 0.059 0.000 1.019 213 A HN 0.607 nan 8.150 nan 0.000 0.507 214 E N 1.195 121.436 120.200 0.069 0.000 2.398 214 E HA 0.421 4.786 4.350 0.026 0.000 0.263 214 E C -0.498 176.140 176.600 0.064 0.000 1.046 214 E CA 0.364 56.801 56.400 0.061 0.000 0.908 214 E CB 0.717 30.441 29.700 0.041 0.000 0.963 214 E HN 0.622 nan 8.360 nan 0.000 0.431 215 I N 1.899 122.506 120.570 0.061 0.000 2.722 215 I HA 0.148 4.334 4.170 0.026 0.000 0.295 215 I C -0.337 175.810 176.117 0.049 0.000 1.161 215 I CA -1.088 60.259 61.300 0.078 0.000 1.032 215 I CB 2.028 40.083 38.000 0.092 0.000 1.244 215 I HN 0.400 nan 8.210 nan 0.000 0.421 216 N N 3.735 122.469 118.700 0.057 0.000 2.497 216 N HA 0.031 4.787 4.740 0.026 0.000 0.268 216 N C 0.614 176.052 175.510 -0.120 0.000 1.171 216 N CA 0.488 53.497 53.050 -0.069 0.000 0.948 216 N CB 1.002 39.382 38.487 -0.178 0.000 1.069 216 N HN 0.573 nan 8.380 nan 0.000 0.460 217 E N 2.160 122.287 120.200 -0.121 0.000 2.472 217 E HA -0.102 4.264 4.350 0.026 0.000 0.200 217 E C 1.144 177.658 176.600 -0.143 0.000 1.046 217 E CA 0.538 56.879 56.400 -0.097 0.000 0.871 217 E CB 0.090 29.747 29.700 -0.072 0.000 0.806 217 E HN 0.683 nan 8.360 nan 0.000 0.533 218 A N 0.223 122.858 122.820 -0.307 0.000 1.968 218 A HA -0.126 4.210 4.320 0.026 0.000 0.217 218 A C 1.266 178.693 177.584 -0.260 0.000 1.169 218 A CA 0.999 52.805 52.037 -0.386 0.000 0.638 218 A CB -0.175 18.421 19.000 -0.674 0.000 0.812 218 A HN 0.223 nan 8.150 nan 0.000 0.446 219 Y N -1.683 118.625 120.300 0.013 0.000 2.464 219 Y HA 0.309 4.873 4.550 0.023 0.000 0.288 219 Y C 0.809 176.723 175.900 0.023 0.000 1.133 219 Y CA -0.312 57.799 58.100 0.018 0.000 1.223 219 Y CB -0.165 38.306 38.460 0.019 0.000 1.187 219 Y HN 0.334 nan 8.280 nan 0.000 0.539 220 N N -0.336 118.445 118.700 0.135 0.000 2.287 220 N HA 0.523 5.279 4.740 0.026 0.000 0.289 220 N C -1.992 173.543 175.510 0.043 0.000 1.066 220 N CA -0.319 52.783 53.050 0.087 0.000 0.841 220 N CB 1.363 39.901 38.487 0.084 0.000 1.599 220 N HN -0.037 nan 8.380 nan 0.000 0.476 221 L N 1.666 122.912 121.223 0.037 0.000 2.346 221 L HA 0.556 4.912 4.340 0.026 0.000 0.276 221 L C -0.524 176.357 176.870 0.017 0.000 1.006 221 L CA -0.926 53.920 54.840 0.009 0.000 0.817 221 L CB 1.836 43.896 42.059 0.002 0.000 1.272 221 L HN 0.436 nan 8.230 nan 0.000 0.421 222 D N 2.186 122.573 120.400 -0.021 0.000 2.193 222 D HA 0.644 5.300 4.640 0.026 0.000 0.249 222 D C -0.561 175.715 176.300 -0.041 0.000 1.034 222 D CA -0.229 53.774 54.000 0.006 0.000 0.902 222 D CB 2.626 43.422 40.800 -0.005 0.000 1.182 222 D HN 0.554 nan 8.370 nan 0.000 0.436 223 A N 0.936 123.762 122.820 0.011 0.000 2.498 223 A HA 0.643 4.979 4.320 0.026 0.000 0.298 223 A C -0.647 176.914 177.584 -0.039 0.000 1.075 223 A CA -0.741 51.274 52.037 -0.035 0.000 0.714 223 A CB 1.741 20.703 19.000 -0.062 0.000 1.299 223 A HN 0.372 nan 8.150 nan 0.000 0.407 224 V N -1.120 118.713 119.914 -0.136 0.000 2.680 224 V HA 0.800 4.936 4.120 0.026 0.000 0.309 224 V C -0.475 175.365 176.094 -0.423 0.000 1.052 224 V CA -0.596 61.488 62.300 -0.361 0.000 0.908 224 V CB 1.529 33.015 31.823 -0.562 0.000 1.001 224 V HN 0.963 nan 8.190 nan 0.000 0.431 225 E N 2.846 122.798 120.200 -0.413 0.000 2.155 225 E HA 0.551 4.917 4.350 0.026 0.000 0.264 225 E C -0.196 176.441 176.600 0.061 0.000 0.886 225 E CA -0.388 55.911 56.400 -0.168 0.000 0.752 225 E CB 1.597 31.260 29.700 -0.061 0.000 1.133 225 E HN 1.070 nan 8.360 nan 0.000 0.414 226 S N 3.880 119.719 115.700 0.231 0.000 2.586 226 S HA 0.427 4.912 4.470 0.026 0.000 0.274 226 S C -0.172 174.687 174.600 0.430 0.000 1.281 226 S CA -0.814 57.708 58.200 0.538 0.000 1.035 226 S CB 1.754 65.311 63.200 0.596 0.000 0.962 226 S HN 0.498 nan 8.310 nan 0.000 0.512 227 K N 0.726 121.363 120.400 0.394 0.000 2.340 227 K HA 0.509 4.844 4.320 0.026 0.000 0.244 227 K C 0.258 176.826 176.600 -0.053 0.000 0.973 227 K CA -0.975 55.357 56.287 0.076 0.000 0.828 227 K CB 1.416 33.852 32.500 -0.107 0.000 1.226 227 K HN 0.508 nan 8.250 nan 0.000 0.437 228 L N 2.791 123.903 121.223 -0.185 0.000 2.145 228 L HA 0.358 4.713 4.340 0.026 0.000 0.201 228 L C -0.307 176.629 176.870 0.110 0.000 1.075 228 L CA 1.288 56.097 54.840 -0.052 0.000 0.773 228 L CB -0.088 41.897 42.059 -0.123 0.000 0.936 228 L HN 0.663 nan 8.230 nan 0.000 0.451 229 F N -2.130 117.732 119.950 -0.147 0.000 2.725 229 F HA 0.653 5.195 4.527 0.026 0.000 0.311 229 F C -0.597 175.186 175.800 -0.028 0.000 1.121 229 F CA -0.481 57.480 58.000 -0.065 0.000 0.978 229 F CB 0.096 39.080 39.000 -0.028 0.000 1.274 229 F HN -0.003 nan 8.300 nan 0.000 0.440 230 G N 2.591 111.364 108.800 -0.044 0.000 2.730 230 G HA2 0.619 4.595 3.960 0.026 0.000 0.289 230 G HA3 0.619 4.595 3.960 0.026 0.000 0.289 230 G C -1.162 173.830 174.900 0.155 0.000 1.341 230 G CA -1.300 43.774 45.100 -0.043 0.000 0.932 230 G HN 0.736 nan 8.290 nan 0.000 0.481 231 I N 1.204 121.845 120.570 0.118 0.000 2.741 231 I HA 0.206 4.392 4.170 0.026 0.000 0.288 231 I C 1.659 177.818 176.117 0.070 0.000 1.192 231 I CA 1.795 63.131 61.300 0.060 0.000 1.426 231 I CB -0.242 37.745 38.000 -0.023 0.000 1.367 231 I HN 1.227 nan 8.210 nan 0.000 0.563 232 G N 5.168 114.006 108.800 0.064 0.000 2.241 232 G HA2 -0.254 3.722 3.960 0.026 0.000 0.244 232 G HA3 -0.254 3.722 3.960 0.026 0.000 0.244 232 G C 0.394 175.338 174.900 0.073 0.000 0.998 232 G CA 0.337 45.472 45.100 0.058 0.000 0.621 232 G HN 0.843 nan 8.290 nan 0.000 0.519 233 S N -0.283 115.479 115.700 0.103 0.000 2.665 233 S HA 0.566 5.052 4.470 0.026 0.000 0.235 233 S C 0.544 175.251 174.600 0.177 0.000 1.084 233 S CA 0.457 58.720 58.200 0.106 0.000 1.151 233 S CB 1.195 64.425 63.200 0.050 0.000 1.151 233 S HN 0.229 nan 8.310 nan 0.000 0.461 234 E N 1.836 122.140 120.200 0.175 0.000 2.107 234 E HA 0.016 4.381 4.350 0.026 0.000 0.191 234 E C 1.620 178.277 176.600 0.094 0.000 0.982 234 E CA 1.225 57.724 56.400 0.165 0.000 0.809 234 E CB -0.090 29.644 29.700 0.056 0.000 0.756 234 E HN 0.541 nan 8.360 nan 0.000 0.459 235 S N -0.860 114.915 115.700 0.126 0.000 2.478 235 S HA 0.069 4.555 4.470 0.026 0.000 0.222 235 S C -0.401 174.346 174.600 0.244 0.000 1.008 235 S CA 0.158 58.437 58.200 0.132 0.000 0.928 235 S CB 0.159 63.434 63.200 0.124 0.000 0.781 235 S HN 0.312 nan 8.310 nan 0.000 0.518 236 Y N -0.024 120.333 120.300 0.095 0.000 2.409 236 Y HA 0.478 5.045 4.550 0.028 0.000 0.321 236 Y C -2.063 173.870 175.900 0.056 0.000 1.209 236 Y CA -0.996 57.160 58.100 0.092 0.000 1.086 236 Y CB 0.830 39.370 38.460 0.133 0.000 1.320 236 Y HN -0.233 nan 8.280 nan 0.000 0.440 237 V N 7.212 126.799 119.914 -0.546 0.000 2.531 237 V HA 0.268 4.403 4.120 0.026 0.000 0.301 237 V C 0.443 176.016 176.094 -0.868 0.000 1.034 237 V CA -0.441 61.529 62.300 -0.550 0.000 0.865 237 V CB 1.429 33.134 31.823 -0.197 0.000 0.995 237 V HN 0.884 nan 8.190 nan 0.000 0.424 238 V N 3.861 123.268 119.914 -0.844 0.000 2.237 238 V HA -0.082 4.053 4.120 0.026 0.000 0.245 238 V C 1.823 177.500 176.094 -0.694 0.000 1.046 238 V CA 2.015 63.859 62.300 -0.760 0.000 1.007 238 V CB -0.661 30.841 31.823 -0.534 0.000 0.638 238 V HN 0.965 nan 8.190 nan 0.000 0.445 239 G N 1.846 110.290 108.800 -0.593 0.000 2.916 239 G HA2 0.313 4.289 3.960 0.026 0.000 0.280 239 G HA3 0.313 4.289 3.960 0.026 0.000 0.280 239 G C 0.358 175.035 174.900 -0.372 0.000 0.758 239 G CA 0.496 45.148 45.100 -0.746 0.000 1.993 239 G HN 0.587 nan 8.290 nan 0.000 0.564 240 S N 0.680 116.215 115.700 -0.276 0.000 2.614 240 S HA 0.137 4.623 4.470 0.026 0.000 0.265 240 S C 1.311 176.054 174.600 0.239 0.000 1.303 240 S CA -0.265 57.962 58.200 0.044 0.000 1.000 240 S CB 1.243 64.496 63.200 0.089 0.000 0.935 240 S HN 0.578 nan 8.310 nan 0.000 0.551 241 H N 1.421 120.627 119.070 0.227 0.000 2.252 241 H HA -0.139 4.432 4.556 0.024 0.000 0.292 241 H C 1.685 177.176 175.328 0.271 0.000 1.082 241 H CA 2.807 59.040 56.048 0.308 0.000 1.229 241 H CB -0.674 29.302 29.762 0.356 0.000 1.353 241 H HN 0.847 nan 8.280 nan 0.000 0.488 242 E N -0.327 119.930 120.200 0.094 0.000 2.070 242 E HA -0.187 4.179 4.350 0.026 0.000 0.197 242 E C 2.212 178.848 176.600 0.061 0.000 1.004 242 E CA 1.478 57.883 56.400 0.009 0.000 0.805 242 E CB -0.703 29.041 29.700 0.073 0.000 0.744 242 E HN 0.524 nan 8.360 nan 0.000 0.451 243 F N -0.193 119.749 119.950 -0.014 0.000 2.065 243 F HA -0.311 4.228 4.527 0.019 0.000 0.298 243 F C 1.933 177.755 175.800 0.037 0.000 1.112 243 F CA 1.586 59.556 58.000 -0.051 0.000 1.212 243 F CB -0.264 38.608 39.000 -0.213 0.000 0.975 243 F HN 0.039 nan 8.300 nan 0.000 0.476 244 Y N 0.202 120.714 120.300 0.354 0.000 2.242 244 Y HA -0.178 4.375 4.550 0.004 0.000 0.291 244 Y C 2.415 178.392 175.900 0.128 0.000 1.137 244 Y CA 1.232 59.494 58.100 0.270 0.000 1.181 244 Y CB -1.079 37.554 38.460 0.289 0.000 0.989 244 Y HN 0.135 nan 8.280 nan 0.000 0.527 245 L N -1.056 120.280 121.223 0.187 0.000 2.046 245 L HA -0.270 4.086 4.340 0.026 0.000 0.208 245 L C 2.348 179.254 176.870 0.061 0.000 1.077 245 L CA 1.683 56.572 54.840 0.081 0.000 0.747 245 L CB -0.372 41.629 42.059 -0.096 0.000 0.896 245 L HN 0.129 nan 8.230 nan 0.000 0.432 246 S N -1.550 114.139 115.700 -0.020 0.000 2.357 246 S HA -0.216 4.269 4.470 0.026 0.000 0.221 246 S C 1.740 176.285 174.600 -0.092 0.000 1.031 246 S CA 1.008 59.157 58.200 -0.085 0.000 0.982 246 S CB -0.570 62.544 63.200 -0.143 0.000 0.853 246 S HN 0.399 nan 8.310 nan 0.000 0.458 247 Y N 2.473 122.651 120.300 -0.204 0.000 2.053 247 Y HA -0.289 4.294 4.550 0.055 0.000 0.277 247 Y C 2.598 178.500 175.900 0.004 0.000 1.159 247 Y CA 1.555 59.574 58.100 -0.134 0.000 1.125 247 Y CB -0.696 37.696 38.460 -0.114 0.000 0.969 247 Y HN 0.244 nan 8.280 nan 0.000 0.492 248 A N -0.056 122.935 122.820 0.284 0.000 1.972 248 A HA -0.163 4.172 4.320 0.026 0.000 0.219 248 A C 2.340 179.999 177.584 0.125 0.000 1.169 248 A CA 1.577 53.750 52.037 0.226 0.000 0.635 248 A CB -1.027 18.106 19.000 0.221 0.000 0.810 248 A HN 0.611 nan 8.150 nan 0.000 0.446 249 L N -0.899 120.380 121.223 0.093 0.000 2.005 249 L HA -0.153 4.203 4.340 0.026 0.000 0.207 249 L C 2.442 179.238 176.870 -0.123 0.000 1.072 249 L CA 1.616 56.423 54.840 -0.055 0.000 0.744 249 L CB -0.367 41.624 42.059 -0.112 0.000 0.895 249 L HN 0.295 nan 8.230 nan 0.000 0.433 250 K N 0.035 120.331 120.400 -0.173 0.000 2.097 250 K HA -0.109 4.227 4.320 0.026 0.000 0.206 250 K C 1.268 177.738 176.600 -0.217 0.000 1.049 250 K CA 1.033 57.193 56.287 -0.211 0.000 0.933 250 K CB -0.227 32.108 32.500 -0.275 0.000 0.717 250 K HN 0.441 nan 8.250 nan 0.000 0.442 251 N N 1.274 119.818 118.700 -0.260 0.000 2.238 251 N HA -0.056 4.700 4.740 0.026 0.000 0.222 251 N C -0.608 174.819 175.510 -0.139 0.000 1.133 251 N CA 0.042 52.959 53.050 -0.222 0.000 0.854 251 N CB 0.516 38.804 38.487 -0.331 0.000 1.041 251 N HN 0.072 nan 8.380 nan 0.000 0.510 252 D N 1.160 121.499 120.400 -0.101 0.000 2.686 252 D HA -0.166 4.489 4.640 0.026 0.000 0.235 252 D C -0.511 175.747 176.300 -0.071 0.000 1.160 252 D CA 1.116 55.078 54.000 -0.064 0.000 0.645 252 D CB -0.477 40.284 40.800 -0.065 0.000 1.039 252 D HN 0.079 nan 8.370 nan 0.000 0.423 253 K N -0.136 120.229 120.400 -0.059 0.000 2.258 253 K HA 0.526 4.861 4.320 0.026 0.000 0.236 253 K C 0.523 177.117 176.600 -0.010 0.000 1.008 253 K CA -0.905 55.315 56.287 -0.112 0.000 0.869 253 K CB 0.815 33.166 32.500 -0.248 0.000 1.171 253 K HN 0.098 nan 8.250 nan 0.000 0.447 254 L N 1.030 122.224 121.223 -0.048 0.000 2.371 254 L HA 0.266 4.622 4.340 0.026 0.000 0.272 254 L C 0.086 176.913 176.870 -0.071 0.000 1.124 254 L CA -0.684 54.128 54.840 -0.048 0.000 0.816 254 L CB 1.018 43.044 42.059 -0.055 0.000 1.129 254 L HN 0.457 nan 8.230 nan 0.000 0.448 255 C N 3.684 122.904 119.300 -0.134 0.000 2.452 255 C HA 0.440 4.916 4.460 0.026 0.000 0.379 255 C C 0.425 175.347 174.990 -0.113 0.000 1.275 255 C CA -0.566 58.387 59.018 -0.110 0.000 2.056 255 C CB 0.832 28.495 27.740 -0.128 0.000 2.506 255 C HN 0.571 nan 8.230 nan 0.000 0.560 256 L N 4.443 125.592 121.223 -0.122 0.000 2.325 256 L HA 0.599 4.955 4.340 0.026 0.000 0.281 256 L C -0.964 175.829 176.870 -0.128 0.000 1.004 256 L CA -0.232 54.500 54.840 -0.180 0.000 0.823 256 L CB 0.602 42.485 42.059 -0.293 0.000 1.236 256 L HN 0.607 nan 8.230 nan 0.000 0.415 257 L N 4.471 125.651 121.223 -0.072 0.000 2.289 257 L HA 0.469 4.825 4.340 0.026 0.000 0.285 257 L C -0.360 176.496 176.870 -0.023 0.000 1.049 257 L CA -0.381 54.497 54.840 0.062 0.000 0.804 257 L CB 1.216 43.347 42.059 0.120 0.000 1.195 257 L HN 0.528 nan 8.230 nan 0.000 0.428 258 D N 1.445 121.825 120.400 -0.035 0.000 2.381 258 D HA 0.098 4.753 4.640 0.026 0.000 0.235 258 D C 1.093 177.468 176.300 0.125 0.000 1.068 258 D CA -0.347 53.581 54.000 -0.119 0.000 0.832 258 D CB 1.980 42.417 40.800 -0.605 0.000 1.101 258 D HN 0.694 nan 8.370 nan 0.000 0.515 259 T N 0.494 115.125 114.554 0.129 0.000 2.996 259 T HA -0.046 4.319 4.350 0.026 0.000 0.271 259 T C 1.540 176.325 174.700 0.143 0.000 1.126 259 T CA 0.843 63.036 62.100 0.155 0.000 1.103 259 T CB -0.037 68.873 68.868 0.069 0.000 0.870 259 T HN 0.387 nan 8.240 nan 0.000 0.528 260 G N -0.748 108.104 108.800 0.087 0.000 3.088 260 G HA2 0.098 4.073 3.960 0.026 0.000 0.217 260 G HA3 0.098 4.073 3.960 0.026 0.000 0.217 260 G C 0.959 175.855 174.900 -0.007 0.000 1.159 260 G CA -0.344 44.771 45.100 0.026 0.000 0.760 260 G HN 0.632 nan 8.290 nan 0.000 0.550 261 H N -0.807 118.102 119.070 -0.269 0.000 2.524 261 H HA 0.249 4.819 4.556 0.022 0.000 0.280 261 H C -0.211 174.665 175.328 -0.753 0.000 1.018 261 H CA -0.034 55.696 56.048 -0.531 0.000 1.165 261 H CB 0.448 29.853 29.762 -0.595 0.000 1.411 261 H HN 0.334 nan 8.280 nan 0.000 0.569 262 Y N -1.062 119.234 120.300 -0.006 0.000 2.772 262 Y HA 0.207 4.774 4.550 0.028 0.000 0.324 262 Y C 0.598 176.466 175.900 -0.054 0.000 1.169 262 Y CA -1.164 56.912 58.100 -0.040 0.000 1.198 262 Y CB 0.421 38.872 38.460 -0.015 0.000 1.402 262 Y HN 0.074 nan 8.280 nan 0.000 0.577 263 H N 0.468 119.693 119.070 0.258 0.000 2.757 263 H HA 0.152 4.724 4.556 0.026 0.000 0.370 263 H C -2.300 173.112 175.328 0.140 0.000 1.172 263 H CA -1.027 55.125 56.048 0.174 0.000 1.426 263 H CB -0.257 29.586 29.762 0.135 0.000 1.438 263 H HN 0.180 nan 8.280 nan 0.000 0.612 264 P HA -0.037 nan 4.420 nan 0.000 0.267 264 P C 0.397 177.770 177.300 0.122 0.000 1.209 264 P CA 0.934 64.123 63.100 0.148 0.000 0.763 264 P CB 0.409 32.182 31.700 0.121 0.000 0.816 265 T N -0.981 113.623 114.554 0.084 0.000 6.412 265 T HA -0.281 4.085 4.350 0.026 0.000 0.279 265 T C 0.135 174.865 174.700 0.050 0.000 2.177 265 T CA 1.000 63.131 62.100 0.052 0.000 3.599 265 T CB -2.414 66.476 68.868 0.037 0.000 1.259 265 T HN 0.558 nan 8.240 nan 0.000 1.146 266 E N 2.078 122.331 120.200 0.088 0.000 2.229 266 E HA 0.486 4.852 4.350 0.026 0.000 0.283 266 E C 0.322 176.917 176.600 -0.008 0.000 1.030 266 E CA 0.114 56.550 56.400 0.060 0.000 0.836 266 E CB 0.841 30.635 29.700 0.156 0.000 1.068 266 E HN 0.590 nan 8.360 nan 0.000 0.401 267 T N 0.537 115.044 114.554 -0.078 0.000 2.841 267 T HA 0.243 4.609 4.350 0.026 0.000 0.283 267 T C 0.875 175.464 174.700 -0.185 0.000 1.000 267 T CA -0.923 61.117 62.100 -0.100 0.000 0.977 267 T CB 1.624 70.454 68.868 -0.063 0.000 0.979 267 T HN 0.215 nan 8.240 nan 0.000 0.446 268 V N 2.909 122.713 119.914 -0.183 0.000 2.427 268 V HA -0.163 3.973 4.120 0.026 0.000 0.248 268 V C 3.013 179.043 176.094 -0.106 0.000 1.051 268 V CA 2.402 64.588 62.300 -0.191 0.000 1.048 268 V CB -0.946 30.811 31.823 -0.110 0.000 0.666 268 V HN 1.095 nan 8.190 nan 0.000 0.456 269 S N 1.085 116.741 115.700 -0.073 0.000 2.420 269 S HA -0.288 4.198 4.470 0.026 0.000 0.237 269 S C 1.702 176.274 174.600 -0.045 0.000 1.023 269 S CA 2.051 60.221 58.200 -0.049 0.000 0.991 269 S CB -0.847 62.328 63.200 -0.041 0.000 0.792 269 S HN 0.671 nan 8.310 nan 0.000 0.488 270 N N 1.176 119.843 118.700 -0.056 0.000 2.463 270 N HA 0.068 4.823 4.740 0.026 0.000 0.181 270 N C 1.451 176.944 175.510 -0.028 0.000 1.078 270 N CA 0.597 53.624 53.050 -0.038 0.000 0.902 270 N CB -0.026 38.438 38.487 -0.038 0.000 0.970 270 N HN 0.545 nan 8.380 nan 0.000 0.451 271 K N -0.446 119.926 120.400 -0.047 0.000 2.276 271 K HA 0.179 4.514 4.320 0.026 0.000 0.198 271 K C 1.585 178.191 176.600 0.009 0.000 1.052 271 K CA 0.167 56.443 56.287 -0.017 0.000 0.984 271 K CB 0.320 32.784 32.500 -0.059 0.000 0.836 271 K HN 0.142 nan 8.250 nan 0.000 0.490 272 I N 2.293 122.857 120.570 -0.011 0.000 2.113 272 I HA -0.402 3.783 4.170 0.026 0.000 0.242 272 I C 2.662 178.790 176.117 0.018 0.000 1.064 272 I CA 1.978 63.278 61.300 -0.000 0.000 1.320 272 I CB -0.554 37.437 38.000 -0.014 0.000 1.028 272 I HN 0.211 nan 8.210 nan 0.000 0.406 273 S N 1.129 116.835 115.700 0.010 0.000 2.368 273 S HA -0.176 4.310 4.470 0.026 0.000 0.225 273 S C 2.227 176.851 174.600 0.041 0.000 1.030 273 S CA 0.944 59.150 58.200 0.010 0.000 0.999 273 S CB -0.740 62.458 63.200 -0.003 0.000 0.844 273 S HN 0.433 nan 8.310 nan 0.000 0.459 274 A N 1.725 124.590 122.820 0.075 0.000 1.933 274 A HA 0.125 4.461 4.320 0.026 0.000 0.218 274 A C 2.361 180.090 177.584 0.240 0.000 1.175 274 A CA 1.606 53.734 52.037 0.151 0.000 0.628 274 A CB -0.696 18.395 19.000 0.150 0.000 0.814 274 A HN 0.614 nan 8.150 nan 0.000 0.444 275 M N -0.805 118.910 119.600 0.192 0.000 2.288 275 M HA 0.079 4.575 4.480 0.026 0.000 0.266 275 M C 1.605 178.069 176.300 0.274 0.000 1.072 275 M CA 0.830 56.302 55.300 0.285 0.000 1.132 275 M CB -0.280 32.410 32.600 0.150 0.000 1.386 275 M HN 0.305 nan 8.290 nan 0.000 0.432 276 L N -0.038 121.258 121.223 0.123 0.000 2.549 276 L HA -0.142 4.213 4.340 0.026 0.000 0.229 276 L C 1.922 178.782 176.870 -0.016 0.000 1.158 276 L CA 0.069 54.944 54.840 0.060 0.000 0.842 276 L CB -0.403 41.662 42.059 0.010 0.000 0.952 276 L HN 0.270 nan 8.230 nan 0.000 0.452 277 L N -1.620 119.563 121.223 -0.067 0.000 2.446 277 L HA 0.052 4.407 4.340 0.026 0.000 0.219 277 L C 1.332 177.798 176.870 -0.672 0.000 1.116 277 L CA 1.620 56.234 54.840 -0.378 0.000 0.844 277 L CB -0.122 41.645 42.059 -0.486 0.000 0.970 277 L HN 0.111 nan 8.230 nan 0.000 0.457 278 F N -3.096 116.850 119.950 -0.006 0.000 2.831 278 F HA 0.264 4.807 4.527 0.026 0.000 0.334 278 F C 0.743 176.408 175.800 -0.225 0.000 1.071 278 F CA -0.520 57.410 58.000 -0.116 0.000 1.172 278 F CB 0.360 39.266 39.000 -0.157 0.000 1.054 278 F HN -0.101 nan 8.300 nan 0.000 0.572 279 H N 0.084 119.227 119.070 0.122 0.000 2.622 279 H HA 0.192 4.763 4.556 0.025 0.000 0.363 279 H C -0.011 175.328 175.328 0.019 0.000 1.151 279 H CA -0.615 55.472 56.048 0.065 0.000 1.184 279 H CB 2.051 31.849 29.762 0.060 0.000 1.643 279 H HN -0.105 nan 8.280 nan 0.000 0.531 280 D N 1.600 122.075 120.400 0.125 0.000 2.097 280 D HA -0.039 4.617 4.640 0.026 0.000 0.197 280 D C 0.087 176.418 176.300 0.052 0.000 0.984 280 D CA 1.630 55.663 54.000 0.055 0.000 0.826 280 D CB 0.587 41.402 40.800 0.026 0.000 0.973 280 D HN 0.388 nan 8.370 nan 0.000 0.460 281 K N -0.580 119.858 120.400 0.063 0.000 2.443 281 K HA 0.498 4.833 4.320 0.026 0.000 0.251 281 K C -1.385 175.217 176.600 0.005 0.000 0.972 281 K CA -0.809 55.494 56.287 0.027 0.000 0.833 281 K CB 2.712 35.218 32.500 0.010 0.000 1.317 281 K HN -0.176 nan 8.250 nan 0.000 0.441 282 L N 1.329 122.539 121.223 -0.021 0.000 2.431 282 L HA 0.702 5.057 4.340 0.026 0.000 0.266 282 L C -1.390 175.453 176.870 -0.045 0.000 0.978 282 L CA -0.487 54.319 54.840 -0.056 0.000 0.822 282 L CB 1.747 43.783 42.059 -0.039 0.000 1.310 282 L HN 0.835 nan 8.230 nan 0.000 0.409 283 A N 4.600 127.379 122.820 -0.067 0.000 2.320 283 A HA 0.862 5.198 4.320 0.026 0.000 0.334 283 A C -1.464 176.067 177.584 -0.087 0.000 1.147 283 A CA -0.544 51.453 52.037 -0.068 0.000 0.820 283 A CB 1.414 20.360 19.000 -0.090 0.000 1.218 283 A HN 0.758 nan 8.150 nan 0.000 0.482 284 L N 1.615 122.804 121.223 -0.057 0.000 2.476 284 L HA 0.468 4.823 4.340 0.026 0.000 0.269 284 L C -1.246 175.658 176.870 0.056 0.000 0.965 284 L CA -0.331 54.491 54.840 -0.029 0.000 0.845 284 L CB 1.651 43.713 42.059 0.005 0.000 1.259 284 L HN 0.942 nan 8.230 nan 0.000 0.403 285 H N 3.665 122.700 119.070 -0.058 0.000 2.488 285 H HA 0.493 5.064 4.556 0.025 0.000 0.322 285 H C -0.733 174.561 175.328 -0.056 0.000 1.078 285 H CA -1.045 54.955 56.048 -0.081 0.000 1.260 285 H CB 2.031 31.713 29.762 -0.134 0.000 1.425 285 H HN 0.300 nan 8.280 nan 0.000 0.471 286 V N 3.432 123.396 119.914 0.084 0.000 2.439 286 V HA 0.373 4.509 4.120 0.026 0.000 0.282 286 V C -0.002 176.152 176.094 0.100 0.000 1.039 286 V CA -0.461 61.883 62.300 0.074 0.000 0.913 286 V CB 1.171 33.038 31.823 0.073 0.000 0.983 286 V HN 0.930 nan 8.190 nan 0.000 0.460 287 S N 3.518 119.281 115.700 0.105 0.000 2.565 287 S HA 0.615 5.100 4.470 0.026 0.000 0.269 287 S C -0.927 173.704 174.600 0.051 0.000 1.153 287 S CA -1.104 57.188 58.200 0.152 0.000 0.835 287 S CB 1.792 65.057 63.200 0.109 0.000 1.122 287 S HN 0.724 nan 8.310 nan 0.000 0.462 288 R N 2.094 122.602 120.500 0.014 0.000 2.220 288 R HA 0.432 4.788 4.340 0.026 0.000 0.340 288 R C -2.574 173.657 176.300 -0.115 0.000 1.076 288 R CA -1.790 54.277 56.100 -0.055 0.000 0.920 288 R CB 0.498 30.751 30.300 -0.078 0.000 1.062 288 R HN 0.468 nan 8.270 nan 0.000 0.469 289 P HA 0.076 nan 4.420 nan 0.000 0.287 289 P C -0.840 176.325 177.300 -0.225 0.000 1.281 289 P CA -0.281 62.699 63.100 -0.200 0.000 0.781 289 P CB 1.581 33.204 31.700 -0.128 0.000 0.903 290 V N 6.052 125.763 119.914 -0.338 0.000 2.239 290 V HA 0.303 4.439 4.120 0.026 0.000 0.267 290 V C 1.288 177.373 176.094 -0.015 0.000 1.056 290 V CA -0.399 61.748 62.300 -0.255 0.000 0.830 290 V CB -0.522 31.016 31.823 -0.475 0.000 1.090 290 V HN 0.668 nan 8.190 nan 0.000 0.459 291 R N 0.198 120.731 120.500 0.055 0.000 3.746 291 R HA -0.146 4.209 4.340 0.026 0.000 0.465 291 R C 0.187 176.718 176.300 0.385 0.000 0.725 291 R CA 2.002 58.215 56.100 0.190 0.000 1.545 291 R CB -1.015 29.390 30.300 0.176 0.000 2.197 291 R HN 0.814 nan 8.270 nan 0.000 0.438 292 W N -0.220 121.115 121.300 0.059 0.000 3.003 292 W HA 0.458 5.131 4.660 0.023 0.000 0.362 292 W C -1.017 175.436 176.519 -0.109 0.000 1.213 292 W CA -1.049 56.318 57.345 0.037 0.000 1.157 292 W CB 0.015 29.521 29.460 0.076 0.000 1.493 292 W HN -0.120 nan 8.180 nan 0.000 0.589 293 D N 1.320 121.397 120.400 -0.538 0.000 2.598 293 D HA 0.107 4.762 4.640 0.026 0.000 0.231 293 D C 1.295 176.821 176.300 -1.290 0.000 1.127 293 D CA 0.635 54.205 54.000 -0.716 0.000 1.126 293 D CB 0.148 40.586 40.800 -0.602 0.000 1.124 293 D HN 0.399 nan 8.370 nan 0.000 0.485 294 S N 1.003 115.890 115.700 -1.355 0.000 2.528 294 S HA -0.029 4.457 4.470 0.026 0.000 0.219 294 S C 0.445 174.785 174.600 -0.433 0.000 0.985 294 S CA -0.317 57.101 58.200 -1.303 0.000 0.914 294 S CB 0.098 62.888 63.200 -0.682 0.000 0.776 294 S HN 0.398 nan 8.310 nan 0.000 0.526 295 D N 1.884 122.128 120.400 -0.261 0.000 2.697 295 D HA -0.133 4.523 4.640 0.026 0.000 0.238 295 D C -0.663 175.639 176.300 0.005 0.000 1.152 295 D CA 0.922 54.892 54.000 -0.050 0.000 0.666 295 D CB -1.702 39.086 40.800 -0.019 0.000 1.037 295 D HN 0.564 nan 8.370 nan 0.000 0.423 296 H N -1.314 117.651 119.070 -0.175 0.000 2.615 296 H HA 0.330 4.901 4.556 0.025 0.000 0.363 296 H C 0.763 175.884 175.328 -0.344 0.000 1.148 296 H CA -0.438 55.479 56.048 -0.217 0.000 1.401 296 H CB 0.653 30.301 29.762 -0.190 0.000 1.461 296 H HN -0.134 nan 8.280 nan 0.000 0.588 297 V N 3.149 122.759 119.914 -0.506 0.000 2.557 297 V HA -0.088 4.047 4.120 0.026 0.000 0.301 297 V C 0.368 176.142 176.094 -0.532 0.000 1.026 297 V CA -0.001 61.656 62.300 -1.071 0.000 1.137 297 V CB 0.110 31.466 31.823 -0.779 0.000 0.917 297 V HN 0.469 nan 8.190 nan 0.000 0.484 298 V N 5.910 125.564 119.914 -0.434 0.000 2.720 298 V HA 0.145 4.281 4.120 0.026 0.000 0.307 298 V C 0.797 176.849 176.094 -0.071 0.000 1.071 298 V CA 0.717 62.970 62.300 -0.078 0.000 1.199 298 V CB 0.840 32.732 31.823 0.115 0.000 0.900 298 V HN 1.154 nan 8.190 nan 0.000 0.494 299 T N 2.164 116.699 114.554 -0.032 0.000 2.930 299 T HA 0.549 4.915 4.350 0.026 0.000 0.290 299 T C -0.608 174.120 174.700 0.047 0.000 1.052 299 T CA -0.654 61.447 62.100 0.002 0.000 1.017 299 T CB 1.384 70.239 68.868 -0.020 0.000 1.137 299 T HN 0.279 nan 8.240 nan 0.000 0.511 300 F N 3.569 123.459 119.950 -0.100 0.000 2.566 300 F HA 0.349 4.891 4.527 0.025 0.000 0.349 300 F C -0.249 175.473 175.800 -0.130 0.000 1.245 300 F CA -1.122 56.799 58.000 -0.130 0.000 1.169 300 F CB -1.035 37.874 39.000 -0.151 0.000 1.470 300 F HN 0.750 nan 8.300 nan 0.000 0.634 301 D N 1.543 121.739 120.400 -0.340 0.000 2.654 301 D HA 0.225 4.881 4.640 0.026 0.000 0.255 301 D C 0.582 176.657 176.300 -0.376 0.000 1.101 301 D CA -0.610 53.204 54.000 -0.310 0.000 1.116 301 D CB 0.396 41.098 40.800 -0.163 0.000 1.348 301 D HN 0.099 nan 8.370 nan 0.000 0.609 302 D N -0.653 119.589 120.400 -0.263 0.000 2.104 302 D HA -0.169 4.487 4.640 0.026 0.000 0.194 302 D C 1.538 177.726 176.300 -0.186 0.000 0.994 302 D CA 1.486 55.347 54.000 -0.231 0.000 0.830 302 D CB -0.069 40.641 40.800 -0.150 0.000 0.959 302 D HN 0.616 nan 8.370 nan 0.000 0.452 303 E N 0.442 120.559 120.200 -0.139 0.000 2.150 303 E HA -0.120 4.245 4.350 0.026 0.000 0.193 303 E C 1.942 178.483 176.600 -0.099 0.000 0.985 303 E CA 0.374 56.716 56.400 -0.098 0.000 0.814 303 E CB -0.304 29.356 29.700 -0.067 0.000 0.752 303 E HN 0.156 nan 8.360 nan 0.000 0.466 304 L N 0.487 121.631 121.223 -0.131 0.000 2.072 304 L HA 0.027 4.383 4.340 0.026 0.000 0.205 304 L C 2.189 178.990 176.870 -0.115 0.000 1.079 304 L CA 1.626 56.405 54.840 -0.102 0.000 0.752 304 L CB -0.319 41.686 42.059 -0.091 0.000 0.906 304 L HN 0.004 nan 8.230 nan 0.000 0.436 305 R N -0.616 119.742 120.500 -0.236 0.000 2.096 305 R HA -0.199 4.157 4.340 0.026 0.000 0.235 305 R C 2.183 178.459 176.300 -0.039 0.000 1.127 305 R CA 1.544 57.516 56.100 -0.213 0.000 0.968 305 R CB -0.212 29.782 30.300 -0.511 0.000 0.861 305 R HN 0.368 nan 8.270 nan 0.000 0.440 306 E N 0.734 120.895 120.200 -0.065 0.000 2.152 306 E HA -0.061 4.304 4.350 0.026 0.000 0.192 306 E C 1.702 178.297 176.600 -0.010 0.000 0.983 306 E CA 0.756 57.144 56.400 -0.019 0.000 0.818 306 E CB 0.022 29.698 29.700 -0.040 0.000 0.758 306 E HN 0.253 nan 8.360 nan 0.000 0.467 307 I N 0.216 120.772 120.570 -0.022 0.000 2.179 307 I HA -0.268 3.918 4.170 0.026 0.000 0.242 307 I C 2.337 178.459 176.117 0.009 0.000 1.088 307 I CA 1.044 62.337 61.300 -0.011 0.000 1.357 307 I CB -0.399 37.593 38.000 -0.013 0.000 1.051 307 I HN 0.186 nan 8.210 nan 0.000 0.409 308 A N 1.086 123.925 122.820 0.030 0.000 1.883 308 A HA -0.187 4.148 4.320 0.026 0.000 0.217 308 A C 2.304 179.922 177.584 0.057 0.000 1.186 308 A CA 1.461 53.534 52.037 0.059 0.000 0.624 308 A CB -0.955 18.112 19.000 0.112 0.000 0.822 308 A HN 0.369 nan 8.150 nan 0.000 0.444 309 L N -0.621 120.654 121.223 0.085 0.000 2.013 309 L HA -0.241 4.114 4.340 0.026 0.000 0.212 309 L C 2.759 179.617 176.870 -0.020 0.000 1.073 309 L CA 1.623 56.507 54.840 0.073 0.000 0.753 309 L CB -0.621 41.505 42.059 0.111 0.000 0.890 309 L HN 0.362 nan 8.230 nan 0.000 0.432 310 E N 0.162 120.352 120.200 -0.016 0.000 2.077 310 E HA -0.188 4.178 4.350 0.026 0.000 0.193 310 E C 2.271 178.838 176.600 -0.055 0.000 0.989 310 E CA 1.322 57.698 56.400 -0.040 0.000 0.800 310 E CB -0.235 29.449 29.700 -0.027 0.000 0.746 310 E HN 0.523 nan 8.360 nan 0.000 0.452 311 I N 0.375 120.924 120.570 -0.035 0.000 2.179 311 I HA -0.242 3.944 4.170 0.026 0.000 0.242 311 I C 2.427 178.508 176.117 -0.061 0.000 1.088 311 I CA 0.759 62.038 61.300 -0.035 0.000 1.357 311 I CB -0.214 37.779 38.000 -0.012 0.000 1.051 311 I HN -0.063 nan 8.210 nan 0.000 0.409 312 V N 1.372 121.243 119.914 -0.072 0.000 2.323 312 V HA -0.208 3.927 4.120 0.026 0.000 0.244 312 V C 2.592 178.552 176.094 -0.222 0.000 1.041 312 V CA 1.913 64.147 62.300 -0.109 0.000 1.025 312 V CB -0.773 31.013 31.823 -0.062 0.000 0.656 312 V HN 0.496 nan 8.190 nan 0.000 0.451 313 R N 0.814 121.106 120.500 -0.346 0.000 2.236 313 R HA -0.038 4.317 4.340 0.026 0.000 0.208 313 R C 0.844 176.996 176.300 -0.246 0.000 1.036 313 R CA 1.151 56.956 56.100 -0.492 0.000 1.001 313 R CB -0.438 29.371 30.300 -0.819 0.000 0.896 313 R HN 0.472 nan 8.270 nan 0.000 0.464 314 N N 1.726 120.330 118.700 -0.160 0.000 2.313 314 N HA 0.002 4.758 4.740 0.026 0.000 0.207 314 N C -0.749 174.711 175.510 -0.084 0.000 1.141 314 N CA 0.263 53.251 53.050 -0.103 0.000 0.830 314 N CB -0.043 38.400 38.487 -0.073 0.000 1.008 314 N HN 0.210 nan 8.380 nan 0.000 0.481 315 D N -0.613 119.729 120.400 -0.096 0.000 2.699 315 D HA -0.199 4.456 4.640 0.026 0.000 0.239 315 D C -0.094 176.176 176.300 -0.050 0.000 1.136 315 D CA 0.836 54.794 54.000 -0.070 0.000 0.668 315 D CB -0.794 39.969 40.800 -0.060 0.000 1.060 315 D HN 0.414 nan 8.370 nan 0.000 0.429 316 A N -0.279 122.513 122.820 -0.047 0.000 2.606 316 A HA 0.388 4.724 4.320 0.026 0.000 0.290 316 A C 1.635 179.207 177.584 -0.020 0.000 1.174 316 A CA -0.420 51.599 52.037 -0.031 0.000 0.958 316 A CB 0.211 19.193 19.000 -0.029 0.000 1.194 316 A HN 0.333 nan 8.150 nan 0.000 0.526 317 L N -0.601 120.610 121.223 -0.020 0.000 2.191 317 L HA -0.120 4.236 4.340 0.026 0.000 0.212 317 L C 1.133 178.002 176.870 -0.002 0.000 1.103 317 L CA 1.078 55.914 54.840 -0.008 0.000 0.769 317 L CB -0.035 42.020 42.059 -0.006 0.000 0.908 317 L HN 0.314 nan 8.230 nan 0.000 0.438 318 D N -0.818 119.578 120.400 -0.006 0.000 2.339 318 D HA 0.023 4.678 4.640 0.026 0.000 0.217 318 D C 1.892 178.190 176.300 -0.004 0.000 1.050 318 D CA 0.312 54.310 54.000 -0.004 0.000 0.856 318 D CB 0.342 41.137 40.800 -0.008 0.000 0.922 318 D HN 0.297 nan 8.370 nan 0.000 0.518 319 R N 0.003 120.500 120.500 -0.005 0.000 2.307 319 R HA 0.169 4.524 4.340 0.026 0.000 0.200 319 R C 0.162 176.462 176.300 -0.001 0.000 0.893 319 R CA 0.156 56.255 56.100 -0.003 0.000 1.042 319 R CB 1.516 31.813 30.300 -0.005 0.000 1.059 319 R HN -0.071 nan 8.270 nan 0.000 0.530 320 V N 3.200 123.114 119.914 -0.001 0.000 2.313 320 V HA 0.194 4.330 4.120 0.026 0.000 0.278 320 V C -0.505 175.595 176.094 0.009 0.000 1.017 320 V CA -0.739 61.561 62.300 0.000 0.000 0.823 320 V CB 1.506 33.328 31.823 -0.001 0.000 1.010 320 V HN 0.030 nan 8.190 nan 0.000 0.443 321 L N 6.764 127.992 121.223 0.009 0.000 2.363 321 L HA 0.378 4.733 4.340 0.026 0.000 0.286 321 L C 0.139 177.032 176.870 0.038 0.000 1.106 321 L CA 0.242 55.096 54.840 0.024 0.000 0.859 321 L CB -0.189 41.884 42.059 0.023 0.000 1.223 321 L HN 0.442 nan 8.230 nan 0.000 0.446 322 I N 2.543 123.139 120.570 0.044 0.000 2.371 322 I HA 0.544 4.729 4.170 0.026 0.000 0.290 322 I C 0.928 177.080 176.117 0.058 0.000 1.028 322 I CA -0.030 61.301 61.300 0.052 0.000 1.345 322 I CB 1.117 39.142 38.000 0.042 0.000 1.407 322 I HN 0.638 nan 8.210 nan 0.000 0.501 323 G N 6.187 115.040 108.800 0.089 0.000 2.642 323 G HA2 0.728 4.703 3.960 0.026 0.000 0.293 323 G HA3 0.728 4.703 3.960 0.026 0.000 0.293 323 G C -1.046 173.796 174.900 -0.097 0.000 1.341 323 G CA -0.789 44.321 45.100 0.017 0.000 0.916 323 G HN 0.396 nan 8.290 nan 0.000 0.474 324 L N 0.312 121.368 121.223 -0.278 0.000 2.360 324 L HA 0.595 4.950 4.340 0.026 0.000 0.271 324 L C -0.798 175.517 176.870 -0.925 0.000 1.057 324 L CA -0.817 53.746 54.840 -0.462 0.000 0.803 324 L CB 1.818 43.615 42.059 -0.437 0.000 1.207 324 L HN 0.351 nan 8.230 nan 0.000 0.445 325 D N 2.349 122.219 120.400 -0.884 0.000 2.375 325 D HA 0.458 5.114 4.640 0.026 0.000 0.241 325 D C -1.610 174.398 176.300 -0.486 0.000 1.361 325 D CA -0.069 53.441 54.000 -0.817 0.000 0.995 325 D CB 1.089 41.686 40.800 -0.338 0.000 1.312 325 D HN 0.280 nan 8.370 nan 0.000 0.576 326 F N 1.463 121.167 119.950 -0.410 0.000 2.708 326 F HA 0.528 5.072 4.527 0.028 0.000 0.309 326 F C -2.168 173.782 175.800 0.250 0.000 1.120 326 F CA -1.721 56.267 58.000 -0.020 0.000 0.978 326 F CB 0.886 39.863 39.000 -0.037 0.000 1.283 326 F HN 0.078 nan 8.300 nan 0.000 0.439 327 F N 3.261 123.392 119.950 0.303 0.000 2.646 327 F HA 0.522 5.065 4.527 0.027 0.000 0.364 327 F C -1.492 174.349 175.800 0.067 0.000 1.137 327 F CA -0.409 57.721 58.000 0.215 0.000 1.085 327 F CB 0.550 39.665 39.000 0.192 0.000 1.331 327 F HN 0.691 nan 8.300 nan 0.000 0.472 328 D N 4.538 124.882 120.400 -0.093 0.000 2.391 328 D HA 0.490 5.146 4.640 0.026 0.000 0.245 328 D C -0.031 176.087 176.300 -0.303 0.000 1.069 328 D CA -0.231 53.529 54.000 -0.399 0.000 0.831 328 D CB 2.325 42.924 40.800 -0.334 0.000 1.204 328 D HN 0.593 nan 8.370 nan 0.000 0.503 329 A N 2.382 124.950 122.820 -0.420 0.000 2.343 329 A HA 0.078 4.414 4.320 0.026 0.000 0.223 329 A C 1.598 179.159 177.584 -0.039 0.000 1.214 329 A CA 0.556 52.514 52.037 -0.132 0.000 0.900 329 A CB -0.071 18.860 19.000 -0.115 0.000 0.942 329 A HN 0.488 nan 8.150 nan 0.000 0.507 330 S N 0.118 115.751 115.700 -0.112 0.000 2.527 330 S HA 0.276 4.762 4.470 0.026 0.000 0.222 330 S C 0.693 175.293 174.600 -0.001 0.000 0.985 330 S CA 0.403 58.589 58.200 -0.024 0.000 0.921 330 S CB -0.760 62.398 63.200 -0.070 0.000 0.772 330 S HN 0.794 nan 8.310 nan 0.000 0.529 331 I N -2.075 118.376 120.570 -0.200 0.000 3.174 331 I HA 0.500 4.685 4.170 0.026 0.000 0.313 331 I C -0.651 174.923 176.117 -0.905 0.000 1.155 331 I CA -1.195 59.818 61.300 -0.478 0.000 0.977 331 I CB 1.433 39.273 38.000 -0.266 0.000 1.248 331 I HN -0.138 nan 8.210 nan 0.000 0.453 332 N N 2.619 120.646 118.700 -1.122 0.000 2.359 332 N HA 0.010 4.766 4.740 0.026 0.000 0.261 332 N C 0.580 175.881 175.510 -0.348 0.000 1.267 332 N CA 0.415 52.998 53.050 -0.779 0.000 0.864 332 N CB 0.869 39.174 38.487 -0.303 0.000 1.063 332 N HN 0.686 nan 8.380 nan 0.000 0.474 333 R N 3.275 123.623 120.500 -0.253 0.000 2.148 333 R HA -0.059 4.297 4.340 0.026 0.000 0.227 333 R C 1.597 177.677 176.300 -0.367 0.000 1.103 333 R CA 0.993 56.903 56.100 -0.316 0.000 0.983 333 R CB 0.035 30.168 30.300 -0.279 0.000 0.874 333 R HN 0.563 nan 8.270 nan 0.000 0.451 334 I N 0.670 121.192 120.570 -0.080 0.000 2.277 334 I HA -0.141 4.044 4.170 0.026 0.000 0.243 334 I C 2.504 178.684 176.117 0.105 0.000 1.094 334 I CA 1.203 62.569 61.300 0.110 0.000 1.393 334 I CB -0.487 37.616 38.000 0.172 0.000 1.078 334 I HN 0.080 nan 8.210 nan 0.000 0.417 335 A N 0.668 123.546 122.820 0.097 0.000 1.917 335 A HA -0.259 4.076 4.320 0.026 0.000 0.219 335 A C 2.526 180.122 177.584 0.020 0.000 1.182 335 A CA 2.221 54.348 52.037 0.149 0.000 0.633 335 A CB -1.175 17.959 19.000 0.224 0.000 0.819 335 A HN 0.426 nan 8.150 nan 0.000 0.448 336 A N -1.705 121.069 122.820 -0.076 0.000 1.940 336 A HA -0.161 4.175 4.320 0.026 0.000 0.219 336 A C 2.018 179.667 177.584 0.108 0.000 1.176 336 A CA 1.450 53.430 52.037 -0.095 0.000 0.631 336 A CB -0.669 18.228 19.000 -0.172 0.000 0.814 336 A HN 0.769 nan 8.150 nan 0.000 0.446 337 W N -0.104 121.242 121.300 0.076 0.000 2.453 337 W HA -0.043 4.632 4.660 0.023 0.000 0.289 337 W C 2.858 179.344 176.519 -0.055 0.000 1.215 337 W CA 1.532 58.906 57.345 0.049 0.000 1.297 337 W CB -1.254 28.158 29.460 -0.080 0.000 1.113 337 W HN 0.496 nan 8.180 nan 0.000 0.551 338 T N -0.336 114.261 114.554 0.072 0.000 2.812 338 T HA -0.138 4.228 4.350 0.026 0.000 0.264 338 T C 1.902 176.408 174.700 -0.324 0.000 1.042 338 T CA 1.511 63.479 62.100 -0.219 0.000 1.140 338 T CB -0.227 68.410 68.868 -0.384 0.000 0.870 338 T HN -0.015 nan 8.240 nan 0.000 0.445 339 I N 1.440 121.853 120.570 -0.262 0.000 2.127 339 I HA -0.006 4.179 4.170 0.026 0.000 0.241 339 I C 3.015 179.099 176.117 -0.056 0.000 1.075 339 I CA 1.539 62.749 61.300 -0.150 0.000 1.334 339 I CB -0.878 37.101 38.000 -0.035 0.000 1.040 339 I HN 0.457 nan 8.210 nan 0.000 0.405 340 G N 0.088 108.912 108.800 0.039 0.000 2.433 340 G HA2 -0.217 3.758 3.960 0.026 0.000 0.216 340 G HA3 -0.217 3.758 3.960 0.026 0.000 0.216 340 G C 1.652 176.632 174.900 0.133 0.000 1.186 340 G CA 1.443 46.636 45.100 0.155 0.000 0.779 340 G HN 0.325 nan 8.290 nan 0.000 0.543 341 T N 0.661 115.276 114.554 0.101 0.000 2.708 341 T HA -0.076 4.289 4.350 0.026 0.000 0.266 341 T C 2.429 177.109 174.700 -0.034 0.000 1.037 341 T CA 1.150 63.239 62.100 -0.017 0.000 1.146 341 T CB -0.178 68.612 68.868 -0.131 0.000 0.865 341 T HN 0.209 nan 8.240 nan 0.000 0.435 342 R N 1.113 121.590 120.500 -0.038 0.000 2.117 342 R HA -0.074 4.281 4.340 0.026 0.000 0.243 342 R C 2.422 178.619 176.300 -0.172 0.000 1.143 342 R CA 1.351 57.445 56.100 -0.011 0.000 0.968 342 R CB -0.253 30.051 30.300 0.006 0.000 0.863 342 R HN 0.328 nan 8.270 nan 0.000 0.444 343 N N 0.056 118.687 118.700 -0.114 0.000 2.142 343 N HA -0.137 4.619 4.740 0.026 0.000 0.186 343 N C 1.853 177.354 175.510 -0.016 0.000 1.023 343 N CA 1.519 54.514 53.050 -0.092 0.000 0.852 343 N CB -0.336 38.164 38.487 0.021 0.000 0.998 343 N HN 0.202 nan 8.380 nan 0.000 0.424 344 V N -0.269 119.650 119.914 0.010 0.000 2.667 344 V HA -0.039 4.097 4.120 0.026 0.000 0.252 344 V C 1.920 178.022 176.094 0.014 0.000 1.065 344 V CA 1.066 63.386 62.300 0.033 0.000 1.083 344 V CB -0.441 31.407 31.823 0.041 0.000 0.692 344 V HN 0.114 nan 8.190 nan 0.000 0.468 345 I N -0.039 120.520 120.570 -0.019 0.000 2.233 345 I HA -0.145 4.041 4.170 0.026 0.000 0.243 345 I C 2.751 178.790 176.117 -0.129 0.000 1.093 345 I CA 1.865 63.174 61.300 0.014 0.000 1.380 345 I CB -0.413 37.696 38.000 0.181 0.000 1.067 345 I HN 0.230 nan 8.210 nan 0.000 0.413 346 K N 0.761 120.883 120.400 -0.463 0.000 2.074 346 K HA -0.239 4.096 4.320 0.026 0.000 0.209 346 K C 2.162 178.664 176.600 -0.163 0.000 1.048 346 K CA 1.724 57.567 56.287 -0.739 0.000 0.926 346 K CB -0.187 31.526 32.500 -1.312 0.000 0.713 346 K HN 0.357 nan 8.250 nan 0.000 0.444 347 A N 0.857 123.754 122.820 0.129 0.000 1.898 347 A HA -0.107 4.229 4.320 0.026 0.000 0.216 347 A C 2.046 179.778 177.584 0.246 0.000 1.181 347 A CA 1.062 53.321 52.037 0.370 0.000 0.620 347 A CB -0.503 18.636 19.000 0.231 0.000 0.819 347 A HN 0.203 nan 8.150 nan 0.000 0.442 348 L N -0.940 120.357 121.223 0.122 0.000 1.989 348 L HA -0.220 4.135 4.340 0.026 0.000 0.211 348 L C 2.569 179.485 176.870 0.076 0.000 1.071 348 L CA 1.451 56.342 54.840 0.086 0.000 0.749 348 L CB -0.678 41.409 42.059 0.047 0.000 0.890 348 L HN 0.481 nan 8.230 nan 0.000 0.431 349 L N -0.227 121.021 121.223 0.042 0.000 1.990 349 L HA -0.285 4.070 4.340 0.026 0.000 0.213 349 L C 2.428 179.340 176.870 0.071 0.000 1.072 349 L CA 1.830 56.677 54.840 0.011 0.000 0.755 349 L CB -0.887 41.173 42.059 0.001 0.000 0.889 349 L HN 0.163 nan 8.230 nan 0.000 0.432 350 F N 0.449 120.426 119.950 0.046 0.000 2.085 350 F HA -0.352 4.190 4.527 0.026 0.000 0.299 350 F C 2.254 178.091 175.800 0.061 0.000 1.096 350 F CA 2.329 60.395 58.000 0.110 0.000 1.227 350 F CB -0.583 38.554 39.000 0.227 0.000 0.983 350 F HN 0.202 nan 8.300 nan 0.000 0.482 351 A N 0.174 123.059 122.820 0.109 0.000 1.930 351 A HA -0.176 4.160 4.320 0.026 0.000 0.217 351 A C 2.238 179.812 177.584 -0.017 0.000 1.175 351 A CA 1.782 53.839 52.037 0.032 0.000 0.627 351 A CB -0.742 18.342 19.000 0.140 0.000 0.815 351 A HN 0.551 nan 8.150 nan 0.000 0.443 352 M N -0.729 118.849 119.600 -0.037 0.000 2.394 352 M HA 0.091 4.587 4.480 0.026 0.000 0.264 352 M C 0.574 176.795 176.300 -0.131 0.000 1.073 352 M CA 0.831 56.109 55.300 -0.035 0.000 1.111 352 M CB -0.115 32.459 32.600 -0.044 0.000 1.401 352 M HN 0.246 nan 8.290 nan 0.000 0.448 353 L N 0.689 121.764 121.223 -0.247 0.000 2.851 353 L HA 0.287 4.642 4.340 0.026 0.000 0.237 353 L C -0.175 176.467 176.870 -0.380 0.000 1.257 353 L CA -0.314 54.342 54.840 -0.307 0.000 1.061 353 L CB -0.056 41.734 42.059 -0.448 0.000 1.372 353 L HN 0.151 nan 8.230 nan 0.000 0.493 354 I N 1.840 122.029 120.570 -0.636 0.000 2.474 354 I HA 0.337 4.522 4.170 0.026 0.000 0.294 354 I C -2.151 173.294 176.117 -1.120 0.000 1.005 354 I CA -2.113 58.531 61.300 -1.093 0.000 1.113 354 I CB 2.547 39.934 38.000 -1.021 0.000 1.289 354 I HN -0.099 nan 8.210 nan 0.000 0.436 355 P HA 0.156 nan 4.420 nan 0.000 0.244 355 P C 0.463 177.439 177.300 -0.540 0.000 1.769 355 P CA -0.041 62.649 63.100 -0.683 0.000 1.102 355 P CB -0.156 31.157 31.700 -0.645 0.000 1.937 356 H N 2.231 121.149 119.070 -0.253 0.000 2.387 356 H HA -0.104 4.468 4.556 0.026 0.000 0.299 356 H C 1.355 176.581 175.328 -0.170 0.000 1.090 356 H CA 1.526 57.459 56.048 -0.192 0.000 1.332 356 H CB -0.146 29.527 29.762 -0.147 0.000 1.386 356 H HN 0.241 nan 8.280 nan 0.000 0.516 357 K N 1.268 121.632 120.400 -0.059 0.000 2.026 357 K HA -0.130 4.205 4.320 0.026 0.000 0.208 357 K C 2.270 178.747 176.600 -0.204 0.000 1.048 357 K CA 1.074 57.305 56.287 -0.093 0.000 0.929 357 K CB -0.559 31.896 32.500 -0.075 0.000 0.713 357 K HN 0.280 nan 8.250 nan 0.000 0.439 358 Q N 0.354 119.965 119.800 -0.315 0.000 2.079 358 Q HA 0.074 4.429 4.340 0.026 0.000 0.200 358 Q C 2.172 177.721 176.000 -0.751 0.000 0.974 358 Q CA 1.018 56.417 55.803 -0.674 0.000 0.840 358 Q CB -0.238 28.041 28.738 -0.764 0.000 0.898 358 Q HN 0.185 nan 8.270 nan 0.000 0.430 359 L N -0.074 120.955 121.223 -0.323 0.000 2.056 359 L HA -0.165 4.190 4.340 0.026 0.000 0.207 359 L C 2.138 179.049 176.870 0.068 0.000 1.078 359 L CA 1.000 55.857 54.840 0.029 0.000 0.749 359 L CB -0.239 41.837 42.059 0.029 0.000 0.901 359 L HN 0.073 nan 8.230 nan 0.000 0.433 360 K N 0.422 120.817 120.400 -0.009 0.000 1.991 360 K HA -0.269 4.066 4.320 0.026 0.000 0.212 360 K C 2.028 178.636 176.600 0.014 0.000 1.049 360 K CA 1.988 58.283 56.287 0.013 0.000 0.932 360 K CB -0.220 32.270 32.500 -0.016 0.000 0.717 360 K HN 0.312 nan 8.250 nan 0.000 0.441 361 E N -0.570 119.581 120.200 -0.081 0.000 2.085 361 E HA -0.232 4.133 4.350 0.026 0.000 0.194 361 E C 1.643 178.265 176.600 0.037 0.000 0.994 361 E CA 1.448 57.800 56.400 -0.080 0.000 0.801 361 E CB -0.209 29.378 29.700 -0.188 0.000 0.743 361 E HN 0.360 nan 8.360 nan 0.000 0.453 362 W N 1.350 122.677 121.300 0.045 0.000 2.363 362 W HA -0.125 4.550 4.660 0.026 0.000 0.296 362 W C 2.426 178.986 176.519 0.069 0.000 1.212 362 W CA 1.315 58.688 57.345 0.047 0.000 1.260 362 W CB -0.987 28.512 29.460 0.065 0.000 1.131 362 W HN 0.404 nan 8.180 nan 0.000 0.530 363 Q N 0.574 120.574 119.800 0.334 0.000 2.046 363 Q HA -0.216 4.140 4.340 0.026 0.000 0.200 363 Q C 2.025 178.164 176.000 0.232 0.000 0.975 363 Q CA 1.884 57.885 55.803 0.329 0.000 0.836 363 Q CB -0.251 28.631 28.738 0.241 0.000 0.896 363 Q HN -0.023 nan 8.270 nan 0.000 0.428 364 E N -0.447 119.840 120.200 0.145 0.000 2.219 364 E HA -0.158 4.207 4.350 0.026 0.000 0.198 364 E C 1.486 178.126 176.600 0.067 0.000 0.998 364 E CA 1.885 58.340 56.400 0.091 0.000 0.818 364 E CB -0.023 29.709 29.700 0.054 0.000 0.741 364 E HN 0.432 nan 8.360 nan 0.000 0.477 365 T N -1.970 112.627 114.554 0.072 0.000 3.054 365 T HA 0.185 4.551 4.350 0.026 0.000 0.259 365 T C 1.376 176.032 174.700 -0.074 0.000 1.092 365 T CA 0.629 62.748 62.100 0.032 0.000 1.121 365 T CB 0.248 69.180 68.868 0.108 0.000 0.912 365 T HN 0.346 nan 8.240 nan 0.000 0.489 366 G N 2.128 110.818 108.800 -0.185 0.000 2.159 366 G HA2 -0.228 3.748 3.960 0.026 0.000 0.256 366 G HA3 -0.228 3.748 3.960 0.026 0.000 0.256 366 G C 0.032 174.482 174.900 -0.750 0.000 0.977 366 G CA 0.091 44.789 45.100 -0.670 0.000 0.652 366 G HN 0.505 nan 8.290 nan 0.000 0.531 367 D N 0.298 120.522 120.400 -0.294 0.000 2.551 367 D HA 0.351 5.007 4.640 0.026 0.000 0.223 367 D C 1.269 177.513 176.300 -0.092 0.000 1.144 367 D CA -0.661 53.215 54.000 -0.207 0.000 1.025 367 D CB -0.280 40.419 40.800 -0.168 0.000 1.085 367 D HN 0.304 nan 8.370 nan 0.000 0.506 368 Y N 0.459 120.738 120.300 -0.036 0.000 2.439 368 Y HA -0.095 4.471 4.550 0.026 0.000 0.292 368 Y C 2.458 178.313 175.900 -0.076 0.000 1.130 368 Y CA 0.591 58.674 58.100 -0.030 0.000 1.254 368 Y CB -0.784 37.671 38.460 -0.008 0.000 1.000 368 Y HN 0.237 nan 8.280 nan 0.000 0.554 369 T N 0.331 114.892 114.554 0.012 0.000 2.746 369 T HA -0.133 4.233 4.350 0.026 0.000 0.267 369 T C 1.966 176.567 174.700 -0.165 0.000 1.039 369 T CA 1.336 63.399 62.100 -0.062 0.000 1.142 369 T CB -0.035 68.785 68.868 -0.081 0.000 0.866 369 T HN 0.307 nan 8.240 nan 0.000 0.444 370 R N 1.024 121.311 120.500 -0.356 0.000 2.093 370 R HA 0.161 4.517 4.340 0.026 0.000 0.224 370 R C 2.523 178.555 176.300 -0.446 0.000 1.101 370 R CA 0.518 56.236 56.100 -0.637 0.000 0.979 370 R CB -0.496 28.910 30.300 -1.490 0.000 0.877 370 R HN 0.349 nan 8.270 nan 0.000 0.441 371 R N 1.231 121.623 120.500 -0.180 0.000 2.113 371 R HA -0.188 4.167 4.340 0.026 0.000 0.244 371 R C 2.234 178.564 176.300 0.050 0.000 1.142 371 R CA 1.676 57.842 56.100 0.110 0.000 0.953 371 R CB -0.292 30.136 30.300 0.213 0.000 0.860 371 R HN 0.148 nan 8.270 nan 0.000 0.438 372 L N 0.384 121.616 121.223 0.015 0.000 2.023 372 L HA 0.030 4.386 4.340 0.026 0.000 0.205 372 L C 2.340 179.217 176.870 0.012 0.000 1.073 372 L CA 2.147 56.996 54.840 0.016 0.000 0.745 372 L CB -0.861 41.206 42.059 0.013 0.000 0.900 372 L HN 0.245 nan 8.230 nan 0.000 0.435 373 A N -0.738 122.073 122.820 -0.015 0.000 1.873 373 A HA -0.201 4.135 4.320 0.026 0.000 0.218 373 A C 2.247 179.859 177.584 0.047 0.000 1.193 373 A CA 2.572 54.612 52.037 0.005 0.000 0.629 373 A CB -1.299 17.684 19.000 -0.027 0.000 0.826 373 A HN 0.334 nan 8.150 nan 0.000 0.447 374 V N -0.085 119.855 119.914 0.043 0.000 2.427 374 V HA -0.218 3.918 4.120 0.026 0.000 0.248 374 V C 2.541 178.686 176.094 0.084 0.000 1.051 374 V CA 1.792 64.157 62.300 0.108 0.000 1.048 374 V CB -0.798 31.137 31.823 0.186 0.000 0.666 374 V HN 0.544 nan 8.190 nan 0.000 0.456 375 L N -0.371 120.878 121.223 0.043 0.000 2.127 375 L HA -0.155 4.200 4.340 0.026 0.000 0.211 375 L C 2.722 179.653 176.870 0.103 0.000 1.089 375 L CA 1.360 56.218 54.840 0.030 0.000 0.757 375 L CB -0.534 41.545 42.059 0.033 0.000 0.899 375 L HN 0.337 nan 8.230 nan 0.000 0.434 376 E N -0.199 120.056 120.200 0.093 0.000 2.046 376 E HA -0.149 4.217 4.350 0.026 0.000 0.190 376 E C 2.134 178.812 176.600 0.130 0.000 0.982 376 E CA 0.738 57.197 56.400 0.099 0.000 0.800 376 E CB -0.106 29.634 29.700 0.065 0.000 0.756 376 E HN 0.429 nan 8.360 nan 0.000 0.449 377 E N 0.408 120.689 120.200 0.136 0.000 2.118 377 E HA -0.161 4.204 4.350 0.026 0.000 0.195 377 E C 1.953 178.644 176.600 0.151 0.000 0.992 377 E CA 0.669 57.161 56.400 0.152 0.000 0.804 377 E CB -0.479 29.327 29.700 0.178 0.000 0.741 377 E HN 0.292 nan 8.360 nan 0.000 0.458 378 F N 1.243 121.151 119.950 -0.070 0.000 2.408 378 F HA -0.096 4.446 4.527 0.026 0.000 0.300 378 F C 2.219 178.130 175.800 0.184 0.000 1.090 378 F CA 0.823 58.732 58.000 -0.152 0.000 1.427 378 F CB 0.019 38.760 39.000 -0.431 0.000 1.070 378 F HN -0.063 nan 8.300 nan 0.000 0.549 379 K N -0.468 120.126 120.400 0.323 0.000 2.280 379 K HA -0.124 4.211 4.320 0.026 0.000 0.202 379 K C 1.527 178.284 176.600 0.261 0.000 1.047 379 K CA 1.677 58.143 56.287 0.299 0.000 0.942 379 K CB -0.253 32.351 32.500 0.173 0.000 0.739 379 K HN 0.278 nan 8.250 nan 0.000 0.457 380 T N -2.586 112.108 114.554 0.232 0.000 3.129 380 T HA 0.140 4.506 4.350 0.026 0.000 0.267 380 T C 0.175 174.963 174.700 0.146 0.000 1.018 380 T CA -0.552 61.649 62.100 0.167 0.000 0.903 380 T CB -0.155 68.768 68.868 0.091 0.000 1.067 380 T HN -0.133 nan 8.240 nan 0.000 0.549 381 Y N 3.375 123.649 120.300 -0.043 0.000 2.511 381 Y HA 0.260 4.826 4.550 0.026 0.000 0.347 381 Y C -1.614 174.296 175.900 0.016 0.000 1.257 381 Y CA -1.917 56.071 58.100 -0.186 0.000 1.469 381 Y CB 0.382 38.559 38.460 -0.472 0.000 1.353 381 Y HN 0.059 nan 8.280 nan 0.000 0.617 382 P HA -0.028 nan 4.420 nan 0.000 0.232 382 P C 0.787 178.319 177.300 0.387 0.000 1.738 382 P CA 0.219 63.416 63.100 0.162 0.000 0.948 382 P CB -0.179 31.561 31.700 0.067 0.000 1.943 383 L N 1.936 123.416 121.223 0.428 0.000 2.079 383 L HA -0.063 4.292 4.340 0.026 0.000 0.210 383 L C 2.363 179.449 176.870 0.360 0.000 1.081 383 L CA 2.403 57.500 54.840 0.429 0.000 0.752 383 L CB -1.495 40.816 42.059 0.419 0.000 0.896 383 L HN 0.200 nan 8.230 nan 0.000 0.433 384 G N -0.880 108.102 108.800 0.303 0.000 2.476 384 G HA2 -0.324 3.652 3.960 0.026 0.000 0.218 384 G HA3 -0.324 3.652 3.960 0.026 0.000 0.218 384 G C 1.613 176.701 174.900 0.314 0.000 1.164 384 G CA 1.023 46.306 45.100 0.305 0.000 0.768 384 G HN 0.666 nan 8.290 nan 0.000 0.560 385 A N 0.590 123.580 122.820 0.283 0.000 1.933 385 A HA 0.030 4.365 4.320 0.026 0.000 0.218 385 A C 2.335 180.142 177.584 0.371 0.000 1.175 385 A CA 1.543 53.751 52.037 0.285 0.000 0.628 385 A CB -0.234 18.928 19.000 0.270 0.000 0.814 385 A HN 0.294 nan 8.150 nan 0.000 0.444 386 I N -1.346 119.474 120.570 0.416 0.000 2.233 386 I HA -0.203 3.982 4.170 0.026 0.000 0.243 386 I C 2.397 178.722 176.117 0.346 0.000 1.093 386 I CA 0.561 62.122 61.300 0.435 0.000 1.380 386 I CB -1.730 36.462 38.000 0.321 0.000 1.067 386 I HN 0.761 nan 8.210 nan 0.000 0.413 387 W N 2.881 124.276 121.300 0.159 0.000 2.335 387 W HA -0.276 4.399 4.660 0.026 0.000 0.311 387 W C 2.146 178.749 176.519 0.139 0.000 1.213 387 W CA 1.856 59.281 57.345 0.134 0.000 1.274 387 W CB -0.426 29.079 29.460 0.075 0.000 1.148 387 W HN 0.273 nan 8.180 nan 0.000 0.498 388 N N 0.508 119.220 118.700 0.020 0.000 2.104 388 N HA -0.292 4.463 4.740 0.026 0.000 0.190 388 N C 1.616 177.007 175.510 -0.199 0.000 1.024 388 N CA 1.812 54.767 53.050 -0.159 0.000 0.853 388 N CB -0.520 37.960 38.487 -0.011 0.000 1.008 388 N HN 0.116 nan 8.380 nan 0.000 0.424 389 E N 0.925 121.034 120.200 -0.153 0.000 2.038 389 E HA -0.253 4.112 4.350 0.026 0.000 0.195 389 E C 1.769 178.195 176.600 -0.291 0.000 1.000 389 E CA 1.216 57.409 56.400 -0.345 0.000 0.803 389 E CB -0.532 28.677 29.700 -0.820 0.000 0.750 389 E HN 0.411 nan 8.360 nan 0.000 0.448 390 Y N 0.536 120.660 120.300 -0.293 0.000 2.096 390 Y HA -0.359 4.206 4.550 0.026 0.000 0.278 390 Y C 2.429 178.134 175.900 -0.325 0.000 1.192 390 Y CA 2.018 59.970 58.100 -0.245 0.000 1.143 390 Y CB -0.864 37.525 38.460 -0.117 0.000 0.963 390 Y HN 0.249 nan 8.280 nan 0.000 0.505 391 C N 0.436 119.405 119.300 -0.552 0.000 2.422 391 C HA -0.143 4.332 4.460 0.026 0.000 0.279 391 C C 2.623 177.364 174.990 -0.416 0.000 1.305 391 C CA 1.222 59.871 59.018 -0.615 0.000 1.757 391 C CB -0.946 26.388 27.740 -0.675 0.000 1.962 391 C HN 0.603 nan 8.230 nan 0.000 0.499 392 E N 0.480 120.481 120.200 -0.331 0.000 2.046 392 E HA -0.117 4.249 4.350 0.026 0.000 0.190 392 E C 2.344 178.797 176.600 -0.245 0.000 0.982 392 E CA 0.739 56.995 56.400 -0.241 0.000 0.800 392 E CB -0.309 29.274 29.700 -0.196 0.000 0.756 392 E HN 0.620 nan 8.360 nan 0.000 0.449 393 R N 0.087 120.415 120.500 -0.286 0.000 2.139 393 R HA -0.069 4.286 4.340 0.026 0.000 0.243 393 R C 1.841 177.970 176.300 -0.285 0.000 1.145 393 R CA 1.066 57.013 56.100 -0.255 0.000 0.976 393 R CB -0.034 30.124 30.300 -0.237 0.000 0.866 393 R HN 0.153 nan 8.270 nan 0.000 0.449 394 M N -0.201 119.156 119.600 -0.404 0.000 2.371 394 M HA 0.100 4.596 4.480 0.026 0.000 0.246 394 M C -0.038 176.107 176.300 -0.260 0.000 1.103 394 M CA 0.131 55.199 55.300 -0.385 0.000 1.010 394 M CB -0.128 32.091 32.600 -0.635 0.000 1.457 394 M HN 0.113 nan 8.290 nan 0.000 0.486 395 N N 1.489 120.055 118.700 -0.223 0.000 2.816 395 N HA -0.102 4.654 4.740 0.026 0.000 0.247 395 N C -0.773 174.663 175.510 -0.124 0.000 1.100 395 N CA 0.541 53.502 53.050 -0.148 0.000 0.687 395 N CB -1.143 37.276 38.487 -0.113 0.000 1.003 395 N HN 0.375 nan 8.380 nan 0.000 0.554 396 V N -2.878 116.945 119.914 -0.150 0.000 2.876 396 V HA 0.797 4.932 4.120 0.026 0.000 0.312 396 V C -2.394 173.654 176.094 -0.078 0.000 1.085 396 V CA -1.984 60.254 62.300 -0.103 0.000 0.945 396 V CB 2.231 33.977 31.823 -0.128 0.000 1.017 396 V HN -0.175 nan 8.190 nan 0.000 0.428 397 P HA 0.297 nan 4.420 nan 0.000 0.267 397 P C -0.238 177.103 177.300 0.068 0.000 1.201 397 P CA 0.182 63.322 63.100 0.066 0.000 0.775 397 P CB 0.236 32.044 31.700 0.180 0.000 0.854 398 I N -1.977 118.615 120.570 0.037 0.000 2.676 398 I HA 0.468 4.654 4.170 0.026 0.000 0.309 398 I C 0.626 176.813 176.117 0.117 0.000 0.990 398 I CA -1.006 60.301 61.300 0.011 0.000 1.168 398 I CB 1.117 39.087 38.000 -0.049 0.000 1.343 398 I HN 0.379 nan 8.210 nan 0.000 0.482 399 K N 1.999 122.499 120.400 0.165 0.000 1.699 399 K HA -0.299 4.036 4.320 0.026 0.000 0.127 399 K C 0.897 177.622 176.600 0.209 0.000 1.157 399 K CA 2.148 58.559 56.287 0.207 0.000 0.341 399 K CB -1.056 31.507 32.500 0.104 0.000 0.645 399 K HN 0.837 nan 8.250 nan 0.000 0.848 400 E N 1.359 121.548 120.200 -0.018 0.000 2.474 400 E HA 0.030 4.396 4.350 0.026 0.000 0.194 400 E C 1.061 177.324 176.600 -0.562 0.000 1.041 400 E CA 0.549 56.743 56.400 -0.343 0.000 0.874 400 E CB 0.157 29.699 29.700 -0.264 0.000 0.914 400 E HN 0.353 nan 8.360 nan 0.000 0.498 401 E N 0.609 120.677 120.200 -0.219 0.000 2.401 401 E HA -0.130 4.236 4.350 0.026 0.000 0.199 401 E C 0.973 177.522 176.600 -0.084 0.000 1.023 401 E CA 0.809 57.131 56.400 -0.129 0.000 0.859 401 E CB -0.141 29.548 29.700 -0.018 0.000 0.780 401 E HN 0.587 nan 8.360 nan 0.000 0.523 402 W N -0.645 120.670 121.300 0.026 0.000 2.678 402 W HA -0.007 4.669 4.660 0.027 0.000 0.256 402 W C 0.925 177.467 176.519 0.039 0.000 1.280 402 W CA -0.184 57.178 57.345 0.028 0.000 1.345 402 W CB -0.426 29.055 29.460 0.035 0.000 1.118 402 W HN 0.043 nan 8.180 nan 0.000 0.629 403 L N 2.094 123.003 121.223 -0.523 0.000 2.127 403 L HA -0.181 4.174 4.340 0.026 0.000 0.211 403 L C 2.448 179.270 176.870 -0.081 0.000 1.089 403 L CA 1.501 56.126 54.840 -0.358 0.000 0.757 403 L CB -1.221 40.522 42.059 -0.528 0.000 0.899 403 L HN -0.157 nan 8.230 nan 0.000 0.434 404 K N -0.177 120.188 120.400 -0.060 0.000 2.002 404 K HA -0.128 4.208 4.320 0.026 0.000 0.209 404 K C 1.961 178.603 176.600 0.070 0.000 1.048 404 K CA 0.919 57.210 56.287 0.005 0.000 0.930 404 K CB -0.393 32.107 32.500 0.000 0.000 0.714 404 K HN 0.258 nan 8.250 nan 0.000 0.438 405 E N 0.811 121.073 120.200 0.103 0.000 2.118 405 E HA -0.128 4.238 4.350 0.026 0.000 0.195 405 E C 2.105 178.815 176.600 0.184 0.000 0.992 405 E CA 0.715 57.198 56.400 0.138 0.000 0.804 405 E CB -0.226 29.557 29.700 0.139 0.000 0.741 405 E HN 0.255 nan 8.360 nan 0.000 0.458 406 I N 0.871 121.561 120.570 0.201 0.000 2.163 406 I HA -0.216 3.970 4.170 0.026 0.000 0.240 406 I C 2.432 178.679 176.117 0.215 0.000 1.081 406 I CA 1.091 62.533 61.300 0.237 0.000 1.353 406 I CB -1.208 36.947 38.000 0.258 0.000 1.054 406 I HN -0.019 nan 8.210 nan 0.000 0.407 407 A N 1.563 124.466 122.820 0.139 0.000 1.873 407 A HA -0.230 4.106 4.320 0.026 0.000 0.218 407 A C 2.368 180.023 177.584 0.118 0.000 1.193 407 A CA 1.797 53.900 52.037 0.110 0.000 0.629 407 A CB -0.992 18.044 19.000 0.060 0.000 0.826 407 A HN 0.374 nan 8.150 nan 0.000 0.447 408 I N -2.248 118.394 120.570 0.121 0.000 2.151 408 I HA -0.307 3.879 4.170 0.026 0.000 0.243 408 I C 2.496 178.705 176.117 0.153 0.000 1.080 408 I CA 2.087 63.458 61.300 0.118 0.000 1.339 408 I CB -0.394 37.674 38.000 0.114 0.000 1.039 408 I HN 0.562 nan 8.210 nan 0.000 0.409 409 Y N 1.394 121.742 120.300 0.080 0.000 2.200 409 Y HA -0.291 4.275 4.550 0.026 0.000 0.290 409 Y C 2.565 178.519 175.900 0.090 0.000 1.137 409 Y CA 2.064 60.217 58.100 0.088 0.000 1.163 409 Y CB -0.235 38.290 38.460 0.108 0.000 0.988 409 Y HN 0.176 nan 8.280 nan 0.000 0.518 410 E N 0.105 120.403 120.200 0.163 0.000 2.058 410 E HA -0.313 4.053 4.350 0.026 0.000 0.194 410 E C 2.183 178.792 176.600 0.014 0.000 0.997 410 E CA 1.742 58.198 56.400 0.093 0.000 0.801 410 E CB -0.163 29.640 29.700 0.172 0.000 0.746 410 E HN 0.352 nan 8.360 nan 0.000 0.450 411 K N 0.952 121.368 120.400 0.028 0.000 2.002 411 K HA -0.155 4.181 4.320 0.026 0.000 0.209 411 K C 1.777 178.361 176.600 -0.027 0.000 1.048 411 K CA 1.972 58.263 56.287 0.006 0.000 0.930 411 K CB -0.061 32.452 32.500 0.021 0.000 0.714 411 K HN 0.090 nan 8.250 nan 0.000 0.438 412 E N -0.849 119.328 120.200 -0.038 0.000 2.482 412 E HA -0.025 4.341 4.350 0.026 0.000 0.196 412 E C 0.923 177.452 176.600 -0.118 0.000 1.047 412 E CA 0.495 56.863 56.400 -0.054 0.000 0.869 412 E CB 0.508 30.195 29.700 -0.021 0.000 0.836 412 E HN 0.147 nan 8.360 nan 0.000 0.520 413 V N -0.916 118.872 119.914 -0.210 0.000 3.629 413 V HA -0.060 4.076 4.120 0.026 0.000 0.194 413 V C 1.496 177.467 176.094 -0.205 0.000 1.343 413 V CA 0.055 62.184 62.300 -0.284 0.000 1.292 413 V CB -0.027 31.416 31.823 -0.634 0.000 1.287 413 V HN 0.080 nan 8.190 nan 0.000 0.554 414 L N 0.444 121.535 121.223 -0.220 0.000 2.141 414 L HA -0.105 4.251 4.340 0.026 0.000 0.209 414 L C 2.399 179.252 176.870 -0.028 0.000 1.094 414 L CA 1.243 56.042 54.840 -0.068 0.000 0.763 414 L CB -0.693 41.383 42.059 0.028 0.000 0.908 414 L HN 0.384 nan 8.230 nan 0.000 0.437 415 L N 0.236 121.437 121.223 -0.037 0.000 2.012 415 L HA -0.213 4.143 4.340 0.026 0.000 0.210 415 L C 2.308 179.162 176.870 -0.027 0.000 1.073 415 L CA 1.818 56.641 54.840 -0.027 0.000 0.748 415 L CB -0.692 41.352 42.059 -0.025 0.000 0.891 415 L HN 0.310 nan 8.230 nan 0.000 0.431 416 Q N 0.537 120.316 119.800 -0.035 0.000 2.387 416 Q HA 0.022 4.377 4.340 0.026 0.000 0.211 416 Q C 0.401 176.389 176.000 -0.020 0.000 0.952 416 Q CA 0.284 56.071 55.803 -0.028 0.000 0.957 416 Q CB -0.118 28.599 28.738 -0.034 0.000 1.002 416 Q HN 0.564 nan 8.270 nan 0.000 0.502 417 R N 0.000 120.492 120.500 -0.013 0.000 2.786 417 R HA 0.000 4.356 4.340 0.026 0.000 0.208 417 R CA 0.000 56.101 56.100 0.002 0.000 0.921 417 R CB 0.000 30.310 30.300 0.016 0.000 0.687 417 R HN 0.000 nan 8.270 nan 0.000 0.535