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 3f6t_1_A DATA FIRST_RESID 15 DATA SEQUENCE FEISRKXLAL AQKNEKSNIF LNAGRGNPNW IQTLARLAFV RLVQFGVTES DATA SEQUENCE KLTINNGIXA GYINTDGIRE RLFAFLDPDK NDEDKFLIDA VNYCHTELGL DATA SEQUENCE NRDKVVAEWV NGAVANNYPV PDRCLVNTEK IINYFLQELS YKDANLAEQT DATA SEQUENCE DLFPTEGGTA AIVYAFHSLA ENHLLKKGDK IAINEPIFTP YLRIPELKDY DATA SEQUENCE ELVEVDLHSY EKNDWEIEPN EIEKLKDPSI KALIVVNPTN PTSKEFDTNA DATA SEQUENCE LNAIKQAVEK NPKLXIISDE VYGAFVPNFK SIYSVVPYNT XLVYSYSXLF DATA SEQUENCE GCTGWRLGVI ALNEKNVFDD NIAHLDKVEL RQLHKRYSSV VLDPDKXKFI DATA SEQUENCE DRLCADSRSI GLYHTAGLST PQQIXEALFS XTHLLTSTNG GSDDPYIDIA DATA SEQUENCE RKLVSERYDQ LHDAXQAPKD ETDTNTHYYS LIDIYRLAEK IYGKEFRDYL DATA SEQUENCE TNNFEQVDFL LKLAEKNGVV LVDGVGFGAK PGELRVSQAN LPTEDYALIG DATA SEQUENCE KQVLELLKEY YEEFK 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 15 F HA 0.000 nan 4.527 nan 0.000 0.279 15 F C 0.000 175.766 175.800 -0.057 0.000 0.967 15 F CA 0.000 57.971 58.000 -0.048 0.000 1.383 15 F CB 0.000 38.968 39.000 -0.054 0.000 1.145 16 E N 1.820 122.046 120.200 0.044 0.000 2.392 16 E HA 0.308 4.662 4.350 0.006 0.000 0.264 16 E C 0.265 176.871 176.600 0.009 0.000 1.024 16 E CA -0.252 56.159 56.400 0.018 0.000 0.903 16 E CB 1.675 31.367 29.700 -0.012 0.000 0.963 16 E HN 0.330 nan 8.360 nan 0.000 0.432 17 I N 1.978 122.545 120.570 -0.005 0.000 2.556 17 I HA -0.079 4.095 4.170 0.006 0.000 0.284 17 I C 1.095 177.202 176.117 -0.017 0.000 1.114 17 I CA 0.040 61.328 61.300 -0.020 0.000 1.418 17 I CB 0.672 38.653 38.000 -0.032 0.000 1.394 17 I HN 0.423 nan 8.210 nan 0.000 0.552 18 S N 5.748 121.437 115.700 -0.018 0.000 2.715 18 S HA -0.086 4.387 4.470 0.006 0.000 0.318 18 S C 1.486 176.078 174.600 -0.012 0.000 1.242 18 S CA -0.284 57.906 58.200 -0.016 0.000 1.044 18 S CB 0.367 63.560 63.200 -0.012 0.000 0.760 18 S HN 0.506 nan 8.310 nan 0.000 0.501 19 R N 3.789 124.280 120.500 -0.014 0.000 2.115 19 R HA 0.088 4.432 4.340 0.006 0.000 0.230 19 R C 0.914 177.210 176.300 -0.006 0.000 1.111 19 R CA 1.120 57.214 56.100 -0.011 0.000 0.976 19 R CB -0.835 29.457 30.300 -0.014 0.000 0.870 19 R HN 0.654 nan 8.270 nan 0.000 0.445 23 A N -0.233 122.593 122.820 0.011 0.000 1.898 23 A HA -0.098 4.226 4.320 0.006 0.000 0.216 23 A C 1.963 179.558 177.584 0.019 0.000 1.181 23 A CA 1.951 53.995 52.037 0.012 0.000 0.620 23 A CB -0.489 18.516 19.000 0.007 0.000 0.819 23 A HN 0.278 nan 8.150 nan 0.000 0.442 24 L N -0.116 121.124 121.223 0.028 0.000 2.083 24 L HA -0.072 4.271 4.340 0.006 0.000 0.209 24 L C 2.627 179.522 176.870 0.042 0.000 1.083 24 L CA 1.945 56.810 54.840 0.040 0.000 0.752 24 L CB -0.820 41.275 42.059 0.060 0.000 0.899 24 L HN 0.364 nan 8.230 nan 0.000 0.433 25 A N -1.700 121.143 122.820 0.039 0.000 2.067 25 A HA -0.163 4.160 4.320 0.006 0.000 0.219 25 A C 2.056 179.657 177.584 0.028 0.000 1.158 25 A CA 1.001 53.061 52.037 0.038 0.000 0.661 25 A CB -0.373 18.647 19.000 0.035 0.000 0.801 25 A HN 0.543 nan 8.150 nan 0.000 0.452 26 Q N -0.137 119.676 119.800 0.022 0.000 2.224 26 Q HA -0.107 4.237 4.340 0.006 0.000 0.203 26 Q C 1.961 177.970 176.000 0.016 0.000 0.970 26 Q CA 1.440 57.253 55.803 0.016 0.000 0.865 26 Q CB -0.248 28.497 28.738 0.012 0.000 0.922 26 Q HN 0.632 nan 8.270 nan 0.000 0.445 27 K N 0.569 120.981 120.400 0.020 0.000 2.228 27 K HA 0.003 4.327 4.320 0.006 0.000 0.202 27 K C 0.786 177.397 176.600 0.019 0.000 1.051 27 K CA 0.580 56.878 56.287 0.018 0.000 0.960 27 K CB -0.068 32.444 32.500 0.020 0.000 0.743 27 K HN 0.265 nan 8.250 nan 0.000 0.458 28 N N 0.224 118.939 118.700 0.024 0.000 2.827 28 N HA 0.024 4.768 4.740 0.006 0.000 0.240 28 N C 0.299 175.827 175.510 0.031 0.000 1.352 28 N CA -0.089 52.976 53.050 0.025 0.000 0.760 28 N CB 0.954 39.458 38.487 0.027 0.000 1.426 28 N HN 0.278 nan 8.380 nan 0.000 0.561 29 E N 1.773 121.989 120.200 0.025 0.000 2.265 29 E HA -0.179 4.174 4.350 0.006 0.000 0.196 29 E C 0.642 177.263 176.600 0.036 0.000 0.996 29 E CA 0.973 57.390 56.400 0.028 0.000 0.832 29 E CB 0.091 29.803 29.700 0.021 0.000 0.756 29 E HN 0.457 nan 8.360 nan 0.000 0.491 30 K N 0.500 120.919 120.400 0.033 0.000 2.211 30 K HA -0.065 4.259 4.320 0.006 0.000 0.204 30 K C 1.940 178.576 176.600 0.061 0.000 1.047 30 K CA 1.407 57.716 56.287 0.037 0.000 0.935 30 K CB -0.033 32.482 32.500 0.024 0.000 0.728 30 K HN 0.075 nan 8.250 nan 0.000 0.452 31 S N 0.852 116.595 115.700 0.071 0.000 2.558 31 S HA -0.040 4.434 4.470 0.006 0.000 0.217 31 S C 1.378 176.055 174.600 0.130 0.000 0.975 31 S CA 0.294 58.563 58.200 0.115 0.000 0.912 31 S CB -0.111 63.156 63.200 0.111 0.000 0.776 31 S HN 0.343 nan 8.310 nan 0.000 0.526 32 N N 2.414 121.165 118.700 0.086 0.000 2.061 32 N HA -0.092 4.651 4.740 0.006 0.000 0.193 32 N C 1.409 176.961 175.510 0.070 0.000 1.030 32 N CA 1.529 54.618 53.050 0.065 0.000 0.856 32 N CB -0.303 38.210 38.487 0.043 0.000 1.023 32 N HN 0.381 nan 8.380 nan 0.000 0.424 33 I N -0.869 119.757 120.570 0.093 0.000 2.226 33 I HA -0.229 3.945 4.170 0.006 0.000 0.245 33 I C 1.841 178.044 176.117 0.143 0.000 1.100 33 I CA 0.958 62.321 61.300 0.104 0.000 1.374 33 I CB -0.319 37.748 38.000 0.112 0.000 1.057 33 I HN 0.184 nan 8.210 nan 0.000 0.413 34 F N 1.250 121.245 119.950 0.076 0.000 2.128 34 F HA -0.126 4.404 4.527 0.006 0.000 0.295 34 F C 2.177 178.018 175.800 0.069 0.000 1.100 34 F CA 1.506 59.566 58.000 0.099 0.000 1.260 34 F CB -0.187 38.881 39.000 0.113 0.000 1.009 34 F HN -0.145 nan 8.300 nan 0.000 0.476 35 L N 0.137 121.378 121.223 0.029 0.000 1.994 35 L HA -0.231 4.112 4.340 0.006 0.000 0.208 35 L C 1.869 178.664 176.870 -0.126 0.000 1.071 35 L CA 1.606 56.409 54.840 -0.062 0.000 0.745 35 L CB -0.661 41.443 42.059 0.074 0.000 0.892 35 L HN 0.204 nan 8.230 nan 0.000 0.431 36 N N -0.866 117.793 118.700 -0.069 0.000 2.368 36 N HA 0.073 4.816 4.740 0.006 0.000 0.178 36 N C 1.478 176.916 175.510 -0.119 0.000 1.076 36 N CA 0.975 53.976 53.050 -0.082 0.000 0.889 36 N CB 0.466 38.931 38.487 -0.037 0.000 1.040 36 N HN 0.195 nan 8.380 nan 0.000 0.463 37 A N 0.087 122.852 122.820 -0.092 0.000 2.169 37 A HA 0.467 4.791 4.320 0.006 0.000 0.210 37 A C 1.464 178.985 177.584 -0.105 0.000 1.168 37 A CA 0.770 52.753 52.037 -0.089 0.000 0.813 37 A CB -0.126 18.879 19.000 0.007 0.000 0.861 37 A HN 0.232 nan 8.150 nan 0.000 0.481 38 G N -0.353 108.358 108.800 -0.149 0.000 2.143 38 G HA2 -0.257 3.707 3.960 0.006 0.000 0.248 38 G HA3 -0.257 3.707 3.960 0.006 0.000 0.248 38 G C 0.143 175.081 174.900 0.064 0.000 0.991 38 G CA 0.383 45.381 45.100 -0.170 0.000 0.689 38 G HN 0.643 nan 8.290 nan 0.000 0.522 39 R N -0.147 120.481 120.500 0.213 0.000 2.514 39 R HA 0.576 4.919 4.340 0.006 0.000 0.301 39 R C 0.376 177.022 176.300 0.577 0.000 0.962 39 R CA -0.267 56.070 56.100 0.395 0.000 0.882 39 R CB 1.785 32.253 30.300 0.280 0.000 1.143 39 R HN 0.273 nan 8.270 nan 0.000 0.452 40 G N 1.819 111.076 108.800 0.761 0.000 2.393 40 G HA2 0.057 4.020 3.960 0.006 0.000 0.311 40 G HA3 0.057 4.020 3.960 0.006 0.000 0.311 40 G C -0.356 174.743 174.900 0.331 0.000 1.067 40 G CA -0.476 44.975 45.100 0.586 0.000 1.000 40 G HN 0.555 nan 8.290 nan 0.000 0.422 41 N N 3.229 122.031 118.700 0.170 0.000 2.420 41 N HA 0.310 5.053 4.740 0.006 0.000 0.262 41 N C -2.153 173.280 175.510 -0.128 0.000 1.144 41 N CA -1.064 52.004 53.050 0.030 0.000 0.952 41 N CB 1.083 39.584 38.487 0.023 0.000 1.081 41 N HN 0.178 nan 8.380 nan 0.000 0.480 42 P HA 0.074 nan 4.420 nan 0.000 0.269 42 P C -0.481 176.502 177.300 -0.527 0.000 1.215 42 P CA -0.121 62.475 63.100 -0.841 0.000 0.780 42 P CB 0.496 31.176 31.700 -1.701 0.000 0.898 43 N N 0.743 119.236 118.700 -0.346 0.000 2.214 43 N HA 0.077 4.820 4.740 0.006 0.000 0.214 43 N C -0.688 174.873 175.510 0.085 0.000 1.132 43 N CA -0.528 52.482 53.050 -0.067 0.000 0.856 43 N CB -0.490 38.020 38.487 0.039 0.000 1.020 43 N HN 0.492 nan 8.380 nan 0.000 0.509 44 W N 1.070 122.414 121.300 0.074 0.000 2.736 44 W HA 0.803 5.466 4.660 0.006 0.000 0.355 44 W C -0.581 176.026 176.519 0.147 0.000 1.102 44 W CA -1.483 55.922 57.345 0.100 0.000 1.164 44 W CB 0.636 30.149 29.460 0.087 0.000 1.422 44 W HN -0.048 nan 8.180 nan 0.000 0.572 45 I N -0.671 120.133 120.570 0.391 0.000 2.865 45 I HA 0.439 4.612 4.170 0.006 0.000 0.302 45 I C -0.788 175.590 176.117 0.435 0.000 1.140 45 I CA -1.457 60.036 61.300 0.322 0.000 1.021 45 I CB 2.205 40.332 38.000 0.211 0.000 1.233 45 I HN 0.655 nan 8.210 nan 0.000 0.427 46 Q N 2.012 122.013 119.800 0.336 0.000 2.256 46 Q HA 0.282 4.626 4.340 0.006 0.000 0.254 46 Q C 0.495 176.589 176.000 0.158 0.000 0.916 46 Q CA 0.087 55.950 55.803 0.099 0.000 0.932 46 Q CB 1.830 30.462 28.738 -0.177 0.000 1.207 46 Q HN 0.970 nan 8.270 nan 0.000 0.426 47 T N 1.284 115.883 114.554 0.075 0.000 2.976 47 T HA -0.083 4.270 4.350 0.006 0.000 0.257 47 T C 1.676 176.354 174.700 -0.038 0.000 1.051 47 T CA 0.336 62.466 62.100 0.050 0.000 1.141 47 T CB -0.031 68.865 68.868 0.048 0.000 0.881 47 T HN 0.493 nan 8.240 nan 0.000 0.461 48 L N 2.336 123.480 121.223 -0.131 0.000 1.989 48 L HA 0.177 4.520 4.340 0.006 0.000 0.211 48 L C 2.875 179.519 176.870 -0.376 0.000 1.071 48 L CA 2.055 56.724 54.840 -0.285 0.000 0.749 48 L CB -1.356 40.435 42.059 -0.448 0.000 0.890 48 L HN 0.383 nan 8.230 nan 0.000 0.431 49 A N -0.733 121.829 122.820 -0.429 0.000 1.933 49 A HA -0.205 4.119 4.320 0.006 0.000 0.218 49 A C 2.394 179.738 177.584 -0.401 0.000 1.175 49 A CA 1.660 53.371 52.037 -0.543 0.000 0.628 49 A CB -0.518 17.843 19.000 -1.064 0.000 0.814 49 A HN 0.507 nan 8.150 nan 0.000 0.444 50 R N -0.579 119.754 120.500 -0.279 0.000 2.083 50 R HA -0.059 4.285 4.340 0.006 0.000 0.237 50 R C 1.990 178.319 176.300 0.049 0.000 1.137 50 R CA 1.598 57.648 56.100 -0.083 0.000 0.951 50 R CB -0.488 29.844 30.300 0.054 0.000 0.851 50 R HN 0.503 nan 8.270 nan 0.000 0.434 51 L N -0.170 121.065 121.223 0.021 0.000 2.156 51 L HA -0.049 4.295 4.340 0.006 0.000 0.208 51 L C 2.606 179.522 176.870 0.076 0.000 1.095 51 L CA 0.779 55.654 54.840 0.058 0.000 0.770 51 L CB -0.460 41.619 42.059 0.034 0.000 0.914 51 L HN 0.249 nan 8.230 nan 0.000 0.439 52 A N 0.049 122.904 122.820 0.057 0.000 1.898 52 A HA -0.255 4.068 4.320 0.006 0.000 0.216 52 A C 2.159 179.795 177.584 0.087 0.000 1.181 52 A CA 1.280 53.392 52.037 0.125 0.000 0.620 52 A CB -0.771 18.403 19.000 0.290 0.000 0.819 52 A HN 0.378 nan 8.150 nan 0.000 0.442 53 F N 0.914 120.805 119.950 -0.097 0.000 2.095 53 F HA -0.213 4.317 4.527 0.006 0.000 0.298 53 F C 2.248 178.049 175.800 0.001 0.000 1.104 53 F CA 2.108 60.046 58.000 -0.103 0.000 1.232 53 F CB -0.411 38.477 39.000 -0.187 0.000 0.987 53 F HN 0.036 nan 8.300 nan 0.000 0.475 54 V N 1.265 121.260 119.914 0.135 0.000 2.278 54 V HA -0.380 3.743 4.120 0.006 0.000 0.251 54 V C 2.624 178.726 176.094 0.014 0.000 1.062 54 V CA 2.304 64.649 62.300 0.076 0.000 1.038 54 V CB -0.715 31.183 31.823 0.125 0.000 0.646 54 V HN 0.316 nan 8.190 nan 0.000 0.447 55 R N -0.447 120.090 120.500 0.061 0.000 2.092 55 R HA -0.022 4.322 4.340 0.006 0.000 0.231 55 R C 2.207 178.567 176.300 0.100 0.000 1.119 55 R CA 1.180 57.362 56.100 0.137 0.000 0.970 55 R CB -0.849 29.552 30.300 0.168 0.000 0.864 55 R HN 0.463 nan 8.270 nan 0.000 0.440 56 L N 0.270 121.485 121.223 -0.014 0.000 2.046 56 L HA -0.150 4.194 4.340 0.006 0.000 0.208 56 L C 2.460 179.272 176.870 -0.096 0.000 1.077 56 L CA 0.991 55.813 54.840 -0.031 0.000 0.747 56 L CB -0.534 41.458 42.059 -0.111 0.000 0.896 56 L HN -0.075 nan 8.230 nan 0.000 0.432 57 V N -0.535 119.238 119.914 -0.235 0.000 2.307 57 V HA -0.288 3.835 4.120 0.006 0.000 0.245 57 V C 2.451 178.484 176.094 -0.103 0.000 1.045 57 V CA 1.656 63.832 62.300 -0.207 0.000 1.024 57 V CB -0.576 31.101 31.823 -0.244 0.000 0.651 57 V HN 0.482 nan 8.190 nan 0.000 0.449 58 Q N -0.916 118.871 119.800 -0.022 0.000 2.061 58 Q HA -0.243 4.101 4.340 0.006 0.000 0.204 58 Q C 2.189 178.142 176.000 -0.078 0.000 0.984 58 Q CA 2.226 58.059 55.803 0.050 0.000 0.846 58 Q CB -0.341 28.528 28.738 0.218 0.000 0.902 58 Q HN 0.676 nan 8.270 nan 0.000 0.421 59 F N 0.850 120.556 119.950 -0.407 0.000 2.134 59 F HA -0.060 4.470 4.527 0.006 0.000 0.299 59 F C 2.001 177.518 175.800 -0.472 0.000 1.097 59 F CA 1.711 59.163 58.000 -0.913 0.000 1.264 59 F CB -0.640 37.791 39.000 -0.949 0.000 1.001 59 F HN -0.009 nan 8.300 nan 0.000 0.479 60 G N 0.112 108.636 108.800 -0.460 0.000 2.402 60 G HA2 -0.187 3.777 3.960 0.006 0.000 0.216 60 G HA3 -0.187 3.777 3.960 0.006 0.000 0.216 60 G C 1.760 176.436 174.900 -0.373 0.000 1.162 60 G CA 1.125 45.958 45.100 -0.446 0.000 0.777 60 G HN 0.346 nan 8.290 nan 0.000 0.539 61 V N 1.213 120.971 119.914 -0.259 0.000 2.295 61 V HA -0.208 3.915 4.120 0.006 0.000 0.246 61 V C 3.191 179.156 176.094 -0.215 0.000 1.049 61 V CA 2.432 64.622 62.300 -0.183 0.000 1.024 61 V CB -1.045 30.717 31.823 -0.101 0.000 0.648 61 V HN 0.413 nan 8.190 nan 0.000 0.447 62 T N -0.561 113.840 114.554 -0.255 0.000 2.665 62 T HA -0.229 4.125 4.350 0.006 0.000 0.268 62 T C 1.868 176.378 174.700 -0.315 0.000 1.035 62 T CA 1.608 63.571 62.100 -0.228 0.000 1.151 62 T CB -0.311 68.446 68.868 -0.186 0.000 0.862 62 T HN 0.458 nan 8.240 nan 0.000 0.438 63 E N 1.161 121.033 120.200 -0.547 0.000 2.085 63 E HA -0.082 4.272 4.350 0.006 0.000 0.194 63 E C 2.603 179.006 176.600 -0.328 0.000 0.994 63 E CA 1.063 57.162 56.400 -0.501 0.000 0.801 63 E CB -0.352 28.921 29.700 -0.711 0.000 0.743 63 E HN 0.426 nan 8.360 nan 0.000 0.453 64 S N 0.863 116.386 115.700 -0.294 0.000 2.423 64 S HA -0.087 4.387 4.470 0.006 0.000 0.231 64 S C 1.693 176.168 174.600 -0.207 0.000 1.014 64 S CA 0.847 58.909 58.200 -0.230 0.000 0.965 64 S CB -0.040 63.058 63.200 -0.169 0.000 0.785 64 S HN 0.231 nan 8.310 nan 0.000 0.495 65 K N 0.986 121.281 120.400 -0.175 0.000 2.439 65 K HA 0.142 4.465 4.320 0.006 0.000 0.197 65 K C 1.483 177.999 176.600 -0.139 0.000 1.041 65 K CA 0.405 56.612 56.287 -0.132 0.000 0.970 65 K CB -0.222 32.220 32.500 -0.096 0.000 0.773 65 K HN 0.334 nan 8.250 nan 0.000 0.479 66 L N 0.616 121.735 121.223 -0.174 0.000 2.217 66 L HA -0.133 4.210 4.340 0.006 0.000 0.211 66 L C 2.485 179.237 176.870 -0.195 0.000 1.107 66 L CA 1.368 56.110 54.840 -0.162 0.000 0.783 66 L CB -0.662 41.298 42.059 -0.165 0.000 0.919 66 L HN 0.329 nan 8.230 nan 0.000 0.442 67 T N -3.127 111.252 114.554 -0.292 0.000 3.033 67 T HA 0.273 4.626 4.350 0.006 0.000 0.248 67 T C 0.728 175.305 174.700 -0.205 0.000 1.040 67 T CA 0.144 62.023 62.100 -0.369 0.000 1.133 67 T CB 0.212 68.524 68.868 -0.927 0.000 0.895 67 T HN 0.035 nan 8.240 nan 0.000 0.465 68 I N 1.318 121.789 120.570 -0.164 0.000 2.656 68 I HA 0.500 4.674 4.170 0.006 0.000 0.292 68 I C -1.505 174.568 176.117 -0.073 0.000 1.144 68 I CA -0.996 60.257 61.300 -0.079 0.000 1.038 68 I CB 2.360 40.340 38.000 -0.034 0.000 1.244 68 I HN 0.021 nan 8.210 nan 0.000 0.420 69 N N 4.378 123.048 118.700 -0.050 0.000 2.653 69 N HA 0.286 5.029 4.740 0.006 0.000 0.261 69 N C -1.684 173.809 175.510 -0.027 0.000 1.216 69 N CA -0.340 52.684 53.050 -0.043 0.000 0.784 69 N CB 0.704 39.162 38.487 -0.047 0.000 1.327 69 N HN 0.526 nan 8.380 nan 0.000 0.539 70 N N 2.482 121.169 118.700 -0.022 0.000 2.581 70 N HA 0.496 5.240 4.740 0.006 0.000 0.279 70 N C 0.602 176.106 175.510 -0.011 0.000 1.124 70 N CA 0.806 53.848 53.050 -0.014 0.000 0.833 70 N CB 0.981 39.462 38.487 -0.009 0.000 1.338 70 N HN 0.724 nan 8.380 nan 0.000 0.533 71 G N 3.153 111.947 108.800 -0.010 0.000 2.591 71 G HA2 -0.314 3.649 3.960 0.006 0.000 0.298 71 G HA3 -0.314 3.649 3.960 0.006 0.000 0.298 71 G C 0.433 175.328 174.900 -0.009 0.000 1.195 71 G CA 0.666 45.762 45.100 -0.007 0.000 0.989 71 G HN 0.833 nan 8.290 nan 0.000 0.551 75 G N -1.414 107.339 108.800 -0.079 0.000 3.410 75 G HA2 0.631 4.594 3.960 0.006 0.000 0.189 75 G HA3 0.631 4.594 3.960 0.006 0.000 0.189 75 G C -0.262 174.636 174.900 -0.004 0.000 1.404 75 G CA 0.432 45.506 45.100 -0.043 0.000 0.898 75 G HN 1.671 nan 8.290 nan 0.000 0.650 76 Y N -1.331 118.934 120.300 -0.058 0.000 2.650 76 Y HA 0.816 5.369 4.550 0.006 0.000 0.331 76 Y C -0.596 175.258 175.900 -0.077 0.000 1.082 76 Y CA -1.905 56.159 58.100 -0.060 0.000 1.171 76 Y CB 1.163 39.597 38.460 -0.043 0.000 1.326 76 Y HN 0.285 nan 8.280 nan 0.000 0.513 77 I N 2.441 123.065 120.570 0.090 0.000 2.433 77 I HA 0.294 4.468 4.170 0.006 0.000 0.292 77 I C -1.002 175.158 176.117 0.071 0.000 1.001 77 I CA -0.973 60.317 61.300 -0.017 0.000 1.119 77 I CB 1.528 39.493 38.000 -0.057 0.000 1.289 77 I HN 0.576 nan 8.210 nan 0.000 0.438 78 N N 3.795 122.507 118.700 0.020 0.000 2.455 78 N HA 0.218 4.961 4.740 0.006 0.000 0.280 78 N C 0.760 176.277 175.510 0.011 0.000 1.055 78 N CA -0.209 52.866 53.050 0.041 0.000 0.961 78 N CB 1.838 40.342 38.487 0.029 0.000 1.121 78 N HN 0.543 nan 8.380 nan 0.000 0.476 79 T N 0.062 114.622 114.554 0.010 0.000 2.777 79 T HA -0.078 4.275 4.350 0.006 0.000 0.266 79 T C -0.008 174.676 174.700 -0.026 0.000 1.040 79 T CA 0.844 62.938 62.100 -0.010 0.000 1.141 79 T CB -0.152 68.706 68.868 -0.017 0.000 0.868 79 T HN 0.456 nan 8.240 nan 0.000 0.444 80 D N 0.927 121.314 120.400 -0.022 0.000 2.472 80 D HA 0.349 4.992 4.640 0.006 0.000 0.248 80 D C 1.303 177.581 176.300 -0.036 0.000 1.174 80 D CA 0.987 54.967 54.000 -0.034 0.000 0.883 80 D CB 0.183 40.969 40.800 -0.025 0.000 1.149 80 D HN 0.399 nan 8.370 nan 0.000 0.488 81 G N 2.689 111.454 108.800 -0.058 0.000 2.162 81 G HA2 -0.354 3.610 3.960 0.006 0.000 0.260 81 G HA3 -0.354 3.610 3.960 0.006 0.000 0.260 81 G C 1.079 175.948 174.900 -0.052 0.000 0.976 81 G CA 0.303 45.365 45.100 -0.062 0.000 0.655 81 G HN 0.595 nan 8.290 nan 0.000 0.533 82 I N -0.214 120.331 120.570 -0.042 0.000 2.286 82 I HA -0.116 4.057 4.170 0.006 0.000 0.248 82 I C 2.744 178.821 176.117 -0.067 0.000 1.115 82 I CA 1.913 63.226 61.300 0.022 0.000 1.392 82 I CB -0.143 37.884 38.000 0.045 0.000 1.065 82 I HN 0.308 nan 8.210 nan 0.000 0.418 83 R N 1.094 121.463 120.500 -0.219 0.000 2.073 83 R HA -0.254 4.090 4.340 0.006 0.000 0.234 83 R C 2.080 178.079 176.300 -0.502 0.000 1.134 83 R CA 2.151 57.979 56.100 -0.453 0.000 0.952 83 R CB -0.693 29.248 30.300 -0.598 0.000 0.850 83 R HN 0.507 nan 8.270 nan 0.000 0.433 84 E N 0.231 120.231 120.200 -0.333 0.000 2.085 84 E HA -0.208 4.145 4.350 0.006 0.000 0.194 84 E C 2.111 178.685 176.600 -0.043 0.000 0.994 84 E CA 1.206 57.493 56.400 -0.188 0.000 0.801 84 E CB 0.043 29.670 29.700 -0.121 0.000 0.743 84 E HN 0.326 nan 8.360 nan 0.000 0.453 85 R N -0.055 120.447 120.500 0.002 0.000 2.092 85 R HA -0.120 4.224 4.340 0.006 0.000 0.231 85 R C 2.559 178.893 176.300 0.055 0.000 1.119 85 R CA 0.933 57.112 56.100 0.132 0.000 0.970 85 R CB -0.311 30.141 30.300 0.252 0.000 0.864 85 R HN 0.205 nan 8.270 nan 0.000 0.440 86 L N 0.159 121.206 121.223 -0.292 0.000 2.027 86 L HA -0.105 4.238 4.340 0.006 0.000 0.206 86 L C 1.836 178.686 176.870 -0.033 0.000 1.074 86 L CA 1.730 56.121 54.840 -0.748 0.000 0.745 86 L CB -0.483 41.127 42.059 -0.748 0.000 0.898 86 L HN -0.040 nan 8.230 nan 0.000 0.433 87 F N 0.335 120.174 119.950 -0.186 0.000 2.161 87 F HA -0.147 4.384 4.527 0.006 0.000 0.300 87 F C 2.579 178.357 175.800 -0.037 0.000 1.089 87 F CA 0.924 58.867 58.000 -0.095 0.000 1.282 87 F CB -1.561 37.389 39.000 -0.084 0.000 1.010 87 F HN 0.239 nan 8.300 nan 0.000 0.485 88 A N -0.894 122.036 122.820 0.183 0.000 1.930 88 A HA -0.185 4.138 4.320 0.006 0.000 0.217 88 A C 2.143 179.812 177.584 0.141 0.000 1.175 88 A CA 1.130 53.247 52.037 0.132 0.000 0.627 88 A CB -1.325 17.749 19.000 0.124 0.000 0.815 88 A HN 0.372 nan 8.150 nan 0.000 0.443 89 F N 0.490 120.456 119.950 0.026 0.000 2.206 89 F HA 0.170 4.701 4.527 0.006 0.000 0.298 89 F C 0.697 176.500 175.800 0.006 0.000 1.090 89 F CA 0.341 58.371 58.000 0.050 0.000 1.323 89 F CB -0.123 38.958 39.000 0.134 0.000 1.028 89 F HN 0.028 nan 8.300 nan 0.000 0.492 90 L N 0.927 122.198 121.223 0.080 0.000 2.473 90 L HA 0.076 4.420 4.340 0.006 0.000 0.268 90 L C -0.303 176.503 176.870 -0.107 0.000 1.215 90 L CA 0.010 54.829 54.840 -0.035 0.000 0.823 90 L CB 0.110 42.155 42.059 -0.023 0.000 1.099 90 L HN 0.008 nan 8.230 nan 0.000 0.483 91 D N 1.728 122.063 120.400 -0.109 0.000 2.502 91 D HA 0.211 4.855 4.640 0.006 0.000 0.301 91 D C -1.743 174.518 176.300 -0.066 0.000 1.202 91 D CA -1.785 52.161 54.000 -0.091 0.000 0.878 91 D CB 0.987 41.726 40.800 -0.101 0.000 1.062 91 D HN 0.131 nan 8.370 nan 0.000 0.499 92 P HA -0.087 nan 4.420 nan 0.000 0.221 92 P C 0.644 177.920 177.300 -0.040 0.000 1.145 92 P CA 0.754 63.816 63.100 -0.063 0.000 0.795 92 P CB 0.667 32.308 31.700 -0.097 0.000 0.775 93 D N -0.130 120.247 120.400 -0.038 0.000 2.183 93 D HA -0.062 4.582 4.640 0.006 0.000 0.203 93 D C 1.897 178.185 176.300 -0.020 0.000 0.969 93 D CA 1.093 55.077 54.000 -0.026 0.000 0.842 93 D CB -0.094 40.691 40.800 -0.025 0.000 0.957 93 D HN 0.260 nan 8.370 nan 0.000 0.484 94 K N -0.296 120.088 120.400 -0.025 0.000 2.202 94 K HA 0.094 4.418 4.320 0.006 0.000 0.201 94 K C 0.080 176.673 176.600 -0.012 0.000 1.051 94 K CA 0.288 56.563 56.287 -0.020 0.000 0.977 94 K CB 0.515 32.998 32.500 -0.028 0.000 0.792 94 K HN -0.013 nan 8.250 nan 0.000 0.469 95 N N 1.444 120.136 118.700 -0.013 0.000 2.407 95 N HA 0.059 4.803 4.740 0.006 0.000 0.277 95 N C -0.634 174.885 175.510 0.014 0.000 0.995 95 N CA -0.220 52.831 53.050 0.002 0.000 0.903 95 N CB 1.806 40.295 38.487 0.002 0.000 1.218 95 N HN -0.062 nan 8.380 nan 0.000 0.487 96 D N 1.683 122.096 120.400 0.022 0.000 2.149 96 D HA -0.154 4.490 4.640 0.006 0.000 0.198 96 D C 1.084 177.429 176.300 0.075 0.000 0.990 96 D CA 1.610 55.631 54.000 0.036 0.000 0.839 96 D CB 0.329 41.141 40.800 0.020 0.000 0.948 96 D HN 0.569 nan 8.370 nan 0.000 0.460 97 E N 0.754 120.998 120.200 0.073 0.000 2.077 97 E HA -0.141 4.212 4.350 0.006 0.000 0.193 97 E C 1.622 178.326 176.600 0.173 0.000 0.989 97 E CA 1.110 57.592 56.400 0.137 0.000 0.800 97 E CB -0.177 29.585 29.700 0.104 0.000 0.746 97 E HN 0.271 nan 8.360 nan 0.000 0.452 98 D N 0.091 120.539 120.400 0.079 0.000 2.097 98 D HA -0.134 4.509 4.640 0.006 0.000 0.197 98 D C 1.820 178.100 176.300 -0.032 0.000 0.984 98 D CA 1.174 55.185 54.000 0.018 0.000 0.826 98 D CB -0.215 40.576 40.800 -0.015 0.000 0.973 98 D HN 0.006 nan 8.370 nan 0.000 0.460 99 K N 0.409 120.806 120.400 -0.004 0.000 2.057 99 K HA -0.140 4.184 4.320 0.006 0.000 0.207 99 K C 1.929 178.540 176.600 0.018 0.000 1.049 99 K CA 0.844 57.117 56.287 -0.023 0.000 0.931 99 K CB -0.740 31.765 32.500 0.008 0.000 0.714 99 K HN 0.140 nan 8.250 nan 0.000 0.440 100 F N 0.870 120.793 119.950 -0.044 0.000 2.134 100 F HA -0.096 4.434 4.527 0.006 0.000 0.299 100 F C 1.515 177.313 175.800 -0.003 0.000 1.097 100 F CA 1.459 59.444 58.000 -0.026 0.000 1.264 100 F CB -0.256 38.726 39.000 -0.030 0.000 1.001 100 F HN 0.014 nan 8.300 nan 0.000 0.479 101 L N -0.011 121.077 121.223 -0.225 0.000 2.017 101 L HA -0.237 4.107 4.340 0.006 0.000 0.208 101 L C 2.531 179.289 176.870 -0.187 0.000 1.073 101 L CA 1.598 56.300 54.840 -0.230 0.000 0.745 101 L CB -0.703 41.343 42.059 -0.021 0.000 0.894 101 L HN 0.203 nan 8.230 nan 0.000 0.432 102 I N -0.184 120.199 120.570 -0.311 0.000 2.127 102 I HA -0.323 3.851 4.170 0.006 0.000 0.241 102 I C 2.145 178.143 176.117 -0.197 0.000 1.075 102 I CA 1.373 62.353 61.300 -0.533 0.000 1.334 102 I CB -0.441 37.078 38.000 -0.802 0.000 1.040 102 I HN 0.256 nan 8.210 nan 0.000 0.405 103 D N 0.961 121.269 120.400 -0.152 0.000 2.149 103 D HA -0.169 4.475 4.640 0.006 0.000 0.198 103 D C 2.209 178.512 176.300 0.005 0.000 0.990 103 D CA 1.603 55.579 54.000 -0.040 0.000 0.839 103 D CB -0.204 40.591 40.800 -0.009 0.000 0.948 103 D HN 0.396 nan 8.370 nan 0.000 0.460 104 A N 0.426 123.171 122.820 -0.126 0.000 1.873 104 A HA -0.098 4.226 4.320 0.006 0.000 0.215 104 A C 2.515 180.191 177.584 0.153 0.000 1.186 104 A CA 1.018 53.029 52.037 -0.043 0.000 0.616 104 A CB -0.670 18.133 19.000 -0.329 0.000 0.823 104 A HN 0.140 nan 8.150 nan 0.000 0.442 105 V N 1.075 121.037 119.914 0.080 0.000 2.407 105 V HA -0.236 3.888 4.120 0.006 0.000 0.248 105 V C 2.212 178.354 176.094 0.081 0.000 1.055 105 V CA 2.118 64.403 62.300 -0.026 0.000 1.049 105 V CB -0.941 30.898 31.823 0.027 0.000 0.662 105 V HN 0.536 nan 8.190 nan 0.000 0.455 106 N N -0.823 117.973 118.700 0.160 0.000 2.216 106 N HA -0.136 4.608 4.740 0.006 0.000 0.183 106 N C 1.703 177.310 175.510 0.162 0.000 1.017 106 N CA 1.283 54.436 53.050 0.172 0.000 0.861 106 N CB -0.445 38.140 38.487 0.162 0.000 0.986 106 N HN 0.621 nan 8.380 nan 0.000 0.428 107 Y N 1.393 121.721 120.300 0.046 0.000 2.128 107 Y HA -0.243 4.310 4.550 0.006 0.000 0.284 107 Y C 2.384 178.293 175.900 0.014 0.000 1.154 107 Y CA 1.351 59.468 58.100 0.028 0.000 1.149 107 Y CB -0.567 37.916 38.460 0.038 0.000 0.976 107 Y HN 0.038 nan 8.280 nan 0.000 0.505 108 C N -0.398 119.050 119.300 0.247 0.000 2.411 108 C HA -0.194 4.269 4.460 0.006 0.000 0.279 108 C C 2.575 177.573 174.990 0.014 0.000 1.288 108 C CA 1.700 60.794 59.018 0.127 0.000 1.764 108 C CB -1.632 26.158 27.740 0.084 0.000 1.974 108 C HN 0.726 nan 8.230 nan 0.000 0.498 109 H N 1.257 120.281 119.070 -0.076 0.000 2.294 109 H HA -0.088 4.472 4.556 0.006 0.000 0.306 109 H C 2.457 177.713 175.328 -0.120 0.000 1.065 109 H CA 2.667 58.657 56.048 -0.096 0.000 1.343 109 H CB -0.482 29.232 29.762 -0.080 0.000 1.396 109 H HN 0.489 nan 8.280 nan 0.000 0.506 110 T N -1.564 112.857 114.554 -0.222 0.000 2.857 110 T HA -0.063 4.290 4.350 0.006 0.000 0.266 110 T C 1.600 176.100 174.700 -0.333 0.000 1.048 110 T CA 1.290 63.214 62.100 -0.294 0.000 1.139 110 T CB 0.002 68.779 68.868 -0.152 0.000 0.874 110 T HN 0.278 nan 8.240 nan 0.000 0.455 111 E N 1.230 121.160 120.200 -0.450 0.000 2.166 111 E HA 0.257 4.610 4.350 0.006 0.000 0.192 111 E C 2.128 178.466 176.600 -0.438 0.000 0.967 111 E CA 0.504 56.579 56.400 -0.542 0.000 0.840 111 E CB -0.101 28.971 29.700 -1.047 0.000 0.795 111 E HN 0.512 nan 8.360 nan 0.000 0.470 112 L N -0.329 120.676 121.223 -0.364 0.000 2.640 112 L HA 0.295 4.639 4.340 0.006 0.000 0.230 112 L C 1.086 177.856 176.870 -0.166 0.000 1.123 112 L CA 0.313 54.990 54.840 -0.272 0.000 0.900 112 L CB 0.095 42.054 42.059 -0.167 0.000 1.146 112 L HN 0.179 nan 8.230 nan 0.000 0.484 113 G N 1.283 109.969 108.800 -0.190 0.000 2.179 113 G HA2 -0.276 3.688 3.960 0.006 0.000 0.257 113 G HA3 -0.276 3.688 3.960 0.006 0.000 0.257 113 G C 0.100 174.958 174.900 -0.069 0.000 1.010 113 G CA 0.050 45.055 45.100 -0.159 0.000 0.736 113 G HN 0.250 nan 8.290 nan 0.000 0.513 114 L N 0.190 121.398 121.223 -0.026 0.000 2.334 114 L HA 0.356 4.700 4.340 0.006 0.000 0.277 114 L C 0.983 177.916 176.870 0.104 0.000 1.075 114 L CA -0.989 53.864 54.840 0.022 0.000 0.804 114 L CB 1.098 43.156 42.059 -0.003 0.000 1.174 114 L HN 0.233 nan 8.230 nan 0.000 0.438 115 N N 2.280 121.002 118.700 0.037 0.000 2.440 115 N HA 0.001 4.745 4.740 0.006 0.000 0.265 115 N C 0.862 176.296 175.510 -0.127 0.000 1.239 115 N CA 0.002 53.041 53.050 -0.020 0.000 0.909 115 N CB 0.824 39.285 38.487 -0.045 0.000 1.066 115 N HN 0.607 nan 8.380 nan 0.000 0.474 116 R N 2.645 123.003 120.500 -0.236 0.000 2.081 116 R HA -0.136 4.207 4.340 0.006 0.000 0.235 116 R C 0.851 176.971 176.300 -0.300 0.000 1.131 116 R CA 1.368 57.281 56.100 -0.311 0.000 0.960 116 R CB -0.046 29.998 30.300 -0.427 0.000 0.856 116 R HN 0.616 nan 8.270 nan 0.000 0.436 117 D N 0.660 120.910 120.400 -0.249 0.000 2.104 117 D HA -0.138 4.506 4.640 0.006 0.000 0.194 117 D C 1.754 177.957 176.300 -0.162 0.000 0.994 117 D CA 1.335 55.218 54.000 -0.194 0.000 0.830 117 D CB -0.049 40.663 40.800 -0.147 0.000 0.959 117 D HN 0.178 nan 8.370 nan 0.000 0.452 118 K N 0.217 120.531 120.400 -0.144 0.000 2.057 118 K HA -0.072 4.251 4.320 0.006 0.000 0.207 118 K C 2.187 178.683 176.600 -0.173 0.000 1.049 118 K CA 0.581 56.798 56.287 -0.117 0.000 0.931 118 K CB -0.088 32.364 32.500 -0.079 0.000 0.714 118 K HN -0.005 nan 8.250 nan 0.000 0.440 119 V N 0.951 120.701 119.914 -0.274 0.000 2.295 119 V HA -0.226 3.898 4.120 0.006 0.000 0.246 119 V C 2.264 177.939 176.094 -0.699 0.000 1.049 119 V CA 1.520 63.509 62.300 -0.518 0.000 1.024 119 V CB -0.302 31.142 31.823 -0.632 0.000 0.648 119 V HN 0.085 nan 8.190 nan 0.000 0.447 120 V N 0.301 119.927 119.914 -0.481 0.000 2.295 120 V HA -0.249 3.875 4.120 0.006 0.000 0.246 120 V C 2.715 178.758 176.094 -0.085 0.000 1.049 120 V CA 2.016 64.146 62.300 -0.284 0.000 1.024 120 V CB -1.174 30.525 31.823 -0.207 0.000 0.648 120 V HN 0.556 nan 8.190 nan 0.000 0.447 121 A N -0.260 122.512 122.820 -0.079 0.000 1.902 121 A HA -0.295 4.029 4.320 0.006 0.000 0.217 121 A C 2.291 179.891 177.584 0.027 0.000 1.181 121 A CA 2.130 54.163 52.037 -0.007 0.000 0.623 121 A CB -0.526 18.460 19.000 -0.023 0.000 0.818 121 A HN 0.664 nan 8.150 nan 0.000 0.443 122 E N -1.340 118.861 120.200 0.002 0.000 2.051 122 E HA -0.226 4.127 4.350 0.006 0.000 0.192 122 E C 1.772 178.519 176.600 0.246 0.000 0.991 122 E CA 1.454 57.910 56.400 0.094 0.000 0.799 122 E CB -0.247 29.503 29.700 0.083 0.000 0.748 122 E HN 0.735 nan 8.360 nan 0.000 0.449 123 W N 0.353 121.653 121.300 0.001 0.000 2.381 123 W HA -0.076 4.587 4.660 0.006 0.000 0.301 123 W C 2.252 178.759 176.519 -0.021 0.000 1.205 123 W CA 0.402 57.741 57.345 -0.010 0.000 1.285 123 W CB -1.025 28.422 29.460 -0.022 0.000 1.133 123 W HN 0.045 nan 8.180 nan 0.000 0.521 124 V N 0.896 120.942 119.914 0.219 0.000 2.302 124 V HA -0.255 3.869 4.120 0.006 0.000 0.243 124 V C 2.225 178.348 176.094 0.049 0.000 1.036 124 V CA 1.894 64.267 62.300 0.122 0.000 1.020 124 V CB -0.932 31.002 31.823 0.185 0.000 0.657 124 V HN 0.101 nan 8.190 nan 0.000 0.453 125 N N 1.032 119.767 118.700 0.058 0.000 2.149 125 N HA -0.140 4.603 4.740 0.006 0.000 0.188 125 N C 1.894 177.433 175.510 0.049 0.000 1.019 125 N CA 1.765 54.837 53.050 0.037 0.000 0.857 125 N CB -0.605 37.908 38.487 0.043 0.000 0.997 125 N HN 0.539 nan 8.380 nan 0.000 0.426 126 G N 0.619 109.471 108.800 0.087 0.000 2.418 126 G HA2 -0.144 3.819 3.960 0.006 0.000 0.217 126 G HA3 -0.144 3.819 3.960 0.006 0.000 0.217 126 G C 1.685 176.645 174.900 0.099 0.000 1.158 126 G CA 1.139 46.300 45.100 0.101 0.000 0.771 126 G HN 0.447 nan 8.290 nan 0.000 0.545 127 A N 0.099 122.940 122.820 0.034 0.000 1.873 127 A HA 0.115 4.439 4.320 0.006 0.000 0.215 127 A C 2.583 180.111 177.584 -0.094 0.000 1.186 127 A CA 1.745 53.701 52.037 -0.134 0.000 0.616 127 A CB -0.662 18.032 19.000 -0.510 0.000 0.823 127 A HN 0.246 nan 8.150 nan 0.000 0.442 128 V N -1.010 118.859 119.914 -0.074 0.000 2.407 128 V HA 0.029 4.152 4.120 0.006 0.000 0.248 128 V C 1.687 177.783 176.094 0.003 0.000 1.055 128 V CA 1.313 63.584 62.300 -0.048 0.000 1.049 128 V CB -1.386 30.400 31.823 -0.061 0.000 0.662 128 V HN 1.494 nan 8.190 nan 0.000 0.455 129 A N 1.571 124.405 122.820 0.024 0.000 2.917 129 A HA -0.170 4.154 4.320 0.006 0.000 0.286 129 A C 0.748 178.324 177.584 -0.013 0.000 1.435 129 A CA 0.777 52.832 52.037 0.030 0.000 0.737 129 A CB -2.184 16.856 19.000 0.066 0.000 1.049 129 A HN 0.882 nan 8.150 nan 0.000 0.483 130 N N -0.059 118.632 118.700 -0.015 0.000 2.235 130 N HA 0.342 5.085 4.740 0.006 0.000 0.209 130 N C -0.113 175.370 175.510 -0.044 0.000 1.122 130 N CA 0.457 53.489 53.050 -0.028 0.000 0.845 130 N CB 0.231 38.716 38.487 -0.004 0.000 1.004 130 N HN 0.639 nan 8.380 nan 0.000 0.499 131 N N -0.779 117.887 118.700 -0.057 0.000 2.504 131 N HA 0.238 4.981 4.740 0.006 0.000 0.268 131 N C -1.686 173.792 175.510 -0.055 0.000 1.184 131 N CA -0.671 52.354 53.050 -0.040 0.000 0.875 131 N CB 0.738 39.242 38.487 0.029 0.000 1.630 131 N HN -0.048 nan 8.380 nan 0.000 0.486 132 Y N 1.118 121.433 120.300 0.026 0.000 2.683 132 Y HA 0.150 4.704 4.550 0.006 0.000 0.340 132 Y C -1.423 174.497 175.900 0.033 0.000 1.245 132 Y CA -0.418 57.700 58.100 0.030 0.000 1.485 132 Y CB 0.092 38.563 38.460 0.019 0.000 1.328 132 Y HN 0.377 nan 8.280 nan 0.000 0.603 133 P HA 0.056 nan 4.420 nan 0.000 0.265 133 P C -1.187 176.181 177.300 0.114 0.000 1.222 133 P CA 0.296 63.482 63.100 0.143 0.000 0.767 133 P CB 0.339 32.126 31.700 0.144 0.000 0.801 134 V N 6.590 126.556 119.914 0.086 0.000 2.482 134 V HA 0.341 4.464 4.120 0.006 0.000 0.295 134 V C -1.794 174.327 176.094 0.045 0.000 1.026 134 V CA -1.713 60.616 62.300 0.048 0.000 0.856 134 V CB 1.736 33.583 31.823 0.039 0.000 1.001 134 V HN 0.504 nan 8.190 nan 0.000 0.424 135 P HA 0.272 nan 4.420 nan 0.000 0.275 135 P C 0.259 177.571 177.300 0.019 0.000 1.266 135 P CA -0.254 62.851 63.100 0.008 0.000 0.793 135 P CB 1.082 32.786 31.700 0.006 0.000 1.074 136 D N -0.031 120.348 120.400 -0.035 0.000 2.123 136 D HA -0.176 4.468 4.640 0.006 0.000 0.196 136 D C 1.912 178.245 176.300 0.055 0.000 0.992 136 D CA 1.443 55.426 54.000 -0.030 0.000 0.833 136 D CB -0.122 40.553 40.800 -0.208 0.000 0.954 136 D HN 0.457 nan 8.370 nan 0.000 0.455 137 R N -0.720 119.805 120.500 0.041 0.000 2.057 137 R HA -0.009 4.334 4.340 0.006 0.000 0.229 137 R C 0.176 176.613 176.300 0.228 0.000 1.136 137 R CA 0.944 57.096 56.100 0.087 0.000 0.952 137 R CB 0.208 30.507 30.300 -0.001 0.000 0.848 137 R HN 0.212 nan 8.270 nan 0.000 0.430 138 C N -0.130 119.263 119.300 0.154 0.000 3.090 138 C HA 0.380 4.843 4.460 0.006 0.000 0.347 138 C C -0.867 174.194 174.990 0.118 0.000 1.147 138 C CA -1.308 57.803 59.018 0.155 0.000 1.305 138 C CB 1.016 28.855 27.740 0.164 0.000 1.692 138 C HN 0.401 nan 8.230 nan 0.000 0.506 139 L N 4.636 125.929 121.223 0.117 0.000 2.485 139 L HA 0.126 4.469 4.340 0.006 0.000 0.275 139 L C 1.301 178.239 176.870 0.114 0.000 1.207 139 L CA -0.016 54.890 54.840 0.110 0.000 0.855 139 L CB 0.748 42.879 42.059 0.120 0.000 1.114 139 L HN 0.672 nan 8.230 nan 0.000 0.485 140 V N 2.285 122.258 119.914 0.097 0.000 2.453 140 V HA -0.206 3.918 4.120 0.006 0.000 0.247 140 V C 1.941 178.102 176.094 0.113 0.000 1.048 140 V CA 1.589 63.946 62.300 0.095 0.000 1.049 140 V CB -0.549 31.316 31.823 0.070 0.000 0.672 140 V HN 0.792 nan 8.190 nan 0.000 0.457 141 N N 0.003 118.774 118.700 0.117 0.000 2.207 141 N HA -0.110 4.634 4.740 0.006 0.000 0.182 141 N C 1.937 177.572 175.510 0.207 0.000 1.020 141 N CA 1.782 54.915 53.050 0.137 0.000 0.858 141 N CB -0.409 38.130 38.487 0.087 0.000 0.991 141 N HN 0.398 nan 8.380 nan 0.000 0.427 142 T N 1.625 116.315 114.554 0.226 0.000 2.665 142 T HA -0.197 4.156 4.350 0.006 0.000 0.268 142 T C 1.779 176.586 174.700 0.180 0.000 1.035 142 T CA 1.336 63.560 62.100 0.206 0.000 1.151 142 T CB -0.239 68.716 68.868 0.146 0.000 0.862 142 T HN 0.388 nan 8.240 nan 0.000 0.438 143 E N 0.720 121.019 120.200 0.166 0.000 2.070 143 E HA -0.229 4.125 4.350 0.006 0.000 0.197 143 E C 2.266 178.984 176.600 0.197 0.000 1.004 143 E CA 1.384 57.884 56.400 0.166 0.000 0.805 143 E CB -0.083 29.704 29.700 0.146 0.000 0.744 143 E HN 0.395 nan 8.360 nan 0.000 0.451 144 K N 0.193 120.721 120.400 0.213 0.000 2.097 144 K HA -0.139 4.185 4.320 0.006 0.000 0.206 144 K C 2.107 178.926 176.600 0.365 0.000 1.049 144 K CA 1.334 57.789 56.287 0.280 0.000 0.933 144 K CB -0.069 32.575 32.500 0.239 0.000 0.717 144 K HN 0.174 nan 8.250 nan 0.000 0.442 145 I N 0.717 121.469 120.570 0.303 0.000 2.202 145 I HA -0.284 3.890 4.170 0.006 0.000 0.242 145 I C 2.161 178.473 176.117 0.325 0.000 1.091 145 I CA 1.206 62.696 61.300 0.316 0.000 1.368 145 I CB -0.230 37.930 38.000 0.266 0.000 1.058 145 I HN 0.145 nan 8.210 nan 0.000 0.410 146 I N 0.658 121.387 120.570 0.265 0.000 2.226 146 I HA -0.288 3.886 4.170 0.006 0.000 0.245 146 I C 2.310 178.587 176.117 0.267 0.000 1.100 146 I CA 1.154 62.630 61.300 0.294 0.000 1.374 146 I CB -0.604 37.545 38.000 0.248 0.000 1.057 146 I HN 0.304 nan 8.210 nan 0.000 0.413 147 N N 0.497 119.319 118.700 0.205 0.000 2.069 147 N HA -0.224 4.520 4.740 0.006 0.000 0.191 147 N C 1.896 177.371 175.510 -0.059 0.000 1.031 147 N CA 1.780 54.881 53.050 0.085 0.000 0.852 147 N CB -0.393 38.144 38.487 0.083 0.000 1.018 147 N HN 0.362 nan 8.380 nan 0.000 0.423 148 Y N -0.295 120.078 120.300 0.121 0.000 2.263 148 Y HA -0.106 4.448 4.550 0.006 0.000 0.292 148 Y C 2.156 178.112 175.900 0.093 0.000 1.130 148 Y CA 0.777 58.941 58.100 0.106 0.000 1.179 148 Y CB -0.493 38.077 38.460 0.183 0.000 0.998 148 Y HN 0.038 nan 8.280 nan 0.000 0.532 149 F N 0.120 120.153 119.950 0.139 0.000 2.102 149 F HA -0.207 4.324 4.527 0.006 0.000 0.298 149 F C 1.794 177.497 175.800 -0.161 0.000 1.105 149 F CA 1.500 59.541 58.000 0.068 0.000 1.239 149 F CB -0.688 38.365 39.000 0.088 0.000 0.991 149 F HN -0.086 nan 8.300 nan 0.000 0.474 150 L N 0.199 121.130 121.223 -0.486 0.000 2.042 150 L HA -0.252 4.091 4.340 0.006 0.000 0.210 150 L C 2.691 178.943 176.870 -1.031 0.000 1.076 150 L CA 1.925 56.325 54.840 -0.733 0.000 0.749 150 L CB -0.950 40.895 42.059 -0.357 0.000 0.893 150 L HN 0.344 nan 8.230 nan 0.000 0.432 151 Q N 0.308 119.424 119.800 -1.139 0.000 2.020 151 Q HA -0.241 4.103 4.340 0.006 0.000 0.202 151 Q C 2.077 177.769 176.000 -0.513 0.000 0.982 151 Q CA 1.803 56.848 55.803 -1.263 0.000 0.838 151 Q CB 0.005 28.328 28.738 -0.691 0.000 0.899 151 Q HN 0.467 nan 8.270 nan 0.000 0.423 152 E N 0.112 120.160 120.200 -0.253 0.000 2.038 152 E HA -0.227 4.126 4.350 0.006 0.000 0.195 152 E C 2.129 178.679 176.600 -0.083 0.000 1.000 152 E CA 1.268 57.645 56.400 -0.039 0.000 0.803 152 E CB -0.188 29.617 29.700 0.174 0.000 0.750 152 E HN 0.292 nan 8.360 nan 0.000 0.448 153 L N 0.630 121.660 121.223 -0.322 0.000 2.042 153 L HA -0.178 4.165 4.340 0.006 0.000 0.210 153 L C 2.107 178.903 176.870 -0.123 0.000 1.076 153 L CA 2.280 56.892 54.840 -0.380 0.000 0.749 153 L CB -0.071 41.471 42.059 -0.862 0.000 0.893 153 L HN 0.134 nan 8.230 nan 0.000 0.432 154 S N -4.454 111.185 115.700 -0.101 0.000 2.817 154 S HA 0.121 4.595 4.470 0.006 0.000 0.262 154 S C 1.082 175.830 174.600 0.246 0.000 1.051 154 S CA -0.439 57.855 58.200 0.158 0.000 1.185 154 S CB -0.360 63.054 63.200 0.357 0.000 1.152 154 S HN 0.249 nan 8.310 nan 0.000 0.653 155 Y N 2.614 122.902 120.300 -0.020 0.000 2.500 155 Y HA 0.416 4.970 4.550 0.007 0.000 0.270 155 Y C 1.468 177.348 175.900 -0.033 0.000 1.134 155 Y CA -0.770 57.319 58.100 -0.019 0.000 1.293 155 Y CB -0.457 38.008 38.460 0.009 0.000 1.063 155 Y HN 0.044 nan 8.280 nan 0.000 0.534 156 K N -0.309 120.159 120.400 0.113 0.000 2.409 156 K HA -0.264 4.059 4.320 0.006 0.000 0.157 156 K C 0.119 176.760 176.600 0.068 0.000 0.912 156 K CA 1.845 58.169 56.287 0.061 0.000 0.367 156 K CB -1.639 30.877 32.500 0.028 0.000 0.739 156 K HN 0.236 nan 8.250 nan 0.000 0.746 157 D N 1.526 121.957 120.400 0.052 0.000 2.368 157 D HA 0.285 4.929 4.640 0.006 0.000 0.218 157 D C -0.047 176.284 176.300 0.052 0.000 1.112 157 D CA 0.513 54.541 54.000 0.047 0.000 0.834 157 D CB 0.182 40.997 40.800 0.026 0.000 0.953 157 D HN 0.483 nan 8.370 nan 0.000 0.505 158 A N 1.246 124.112 122.820 0.076 0.000 2.302 158 A HA 0.251 4.575 4.320 0.006 0.000 0.295 158 A C 0.211 177.869 177.584 0.122 0.000 1.235 158 A CA -0.462 51.609 52.037 0.055 0.000 0.876 158 A CB 0.122 19.117 19.000 -0.008 0.000 1.133 158 A HN -0.078 nan 8.150 nan 0.000 0.533 159 N N 3.022 121.768 118.700 0.077 0.000 2.521 159 N HA 0.377 5.121 4.740 0.006 0.000 0.236 159 N C -0.042 175.519 175.510 0.085 0.000 1.067 159 N CA -0.149 52.954 53.050 0.089 0.000 0.939 159 N CB 0.055 38.582 38.487 0.066 0.000 1.201 159 N HN 0.597 nan 8.380 nan 0.000 0.511 160 L N 1.758 123.073 121.223 0.153 0.000 3.039 160 L HA 0.351 4.695 4.340 0.006 0.000 0.269 160 L C 1.905 178.881 176.870 0.177 0.000 1.169 160 L CA 0.013 54.944 54.840 0.153 0.000 0.986 160 L CB 0.057 42.182 42.059 0.111 0.000 1.377 160 L HN 0.424 nan 8.230 nan 0.000 0.575 161 A N 0.525 123.381 122.820 0.060 0.000 1.986 161 A HA -0.192 4.131 4.320 0.006 0.000 0.220 161 A C 2.026 179.568 177.584 -0.070 0.000 1.171 161 A CA 1.653 53.591 52.037 -0.165 0.000 0.640 161 A CB -0.166 18.281 19.000 -0.921 0.000 0.811 161 A HN 0.350 nan 8.150 nan 0.000 0.451 162 E N -0.434 119.770 120.200 0.007 0.000 2.442 162 E HA -0.055 4.298 4.350 0.006 0.000 0.195 162 E C 1.000 177.657 176.600 0.096 0.000 1.030 162 E CA 0.603 57.055 56.400 0.087 0.000 0.869 162 E CB -0.039 29.726 29.700 0.108 0.000 0.857 162 E HN 0.870 nan 8.360 nan 0.000 0.505 163 Q N 0.072 119.934 119.800 0.103 0.000 2.172 163 Q HA 0.167 4.511 4.340 0.006 0.000 0.217 163 Q C -0.310 175.778 176.000 0.147 0.000 0.832 163 Q CA 0.088 55.959 55.803 0.114 0.000 1.010 163 Q CB 1.079 29.880 28.738 0.106 0.000 1.133 163 Q HN -0.121 nan 8.270 nan 0.000 0.489 164 T N 1.011 115.655 114.554 0.149 0.000 2.829 164 T HA 0.321 4.674 4.350 0.006 0.000 0.280 164 T C -0.892 173.875 174.700 0.111 0.000 0.999 164 T CA -0.755 61.439 62.100 0.156 0.000 0.983 164 T CB 1.532 70.514 68.868 0.189 0.000 0.968 164 T HN -0.026 nan 8.240 nan 0.000 0.446 165 D N 2.406 122.861 120.400 0.092 0.000 2.185 165 D HA 0.560 5.203 4.640 0.006 0.000 0.247 165 D C -0.351 175.997 176.300 0.079 0.000 1.027 165 D CA -0.360 53.690 54.000 0.084 0.000 0.861 165 D CB 1.688 42.531 40.800 0.072 0.000 1.202 165 D HN 0.309 nan 8.370 nan 0.000 0.453 166 L N 1.339 122.627 121.223 0.109 0.000 2.354 166 L HA 0.530 4.873 4.340 0.006 0.000 0.269 166 L C -0.961 176.043 176.870 0.223 0.000 1.005 166 L CA -1.063 53.859 54.840 0.138 0.000 0.819 166 L CB 2.007 44.149 42.059 0.139 0.000 1.311 166 L HN 0.241 nan 8.230 nan 0.000 0.423 167 F N 4.264 124.242 119.950 0.046 0.000 2.771 167 F HA 0.553 5.083 4.527 0.006 0.000 0.365 167 F C -2.677 173.179 175.800 0.093 0.000 1.169 167 F CA -2.984 55.047 58.000 0.052 0.000 1.093 167 F CB 1.263 40.268 39.000 0.008 0.000 1.363 167 F HN 0.125 nan 8.300 nan 0.000 0.496 168 P HA 0.246 nan 4.420 nan 0.000 0.268 168 P C -0.605 176.508 177.300 -0.312 0.000 1.204 168 P CA 0.402 63.459 63.100 -0.072 0.000 0.768 168 P CB 0.946 32.679 31.700 0.055 0.000 0.842 169 T N -1.287 113.132 114.554 -0.224 0.000 2.865 169 T HA 0.440 4.793 4.350 0.006 0.000 0.294 169 T C -0.307 174.357 174.700 -0.060 0.000 1.119 169 T CA -0.943 61.041 62.100 -0.193 0.000 1.007 169 T CB 0.978 69.686 68.868 -0.267 0.000 1.225 169 T HN 0.025 nan 8.240 nan 0.000 0.515 170 E N 1.302 121.480 120.200 -0.036 0.000 2.222 170 E HA 0.508 4.862 4.350 0.006 0.000 0.312 170 E C 0.941 177.516 176.600 -0.042 0.000 1.263 170 E CA 0.801 57.196 56.400 -0.008 0.000 1.356 170 E CB -0.687 29.024 29.700 0.018 0.000 1.180 170 E HN 1.179 nan 8.360 nan 0.000 0.494 171 G N 0.141 108.927 108.800 -0.023 0.000 2.795 171 G HA2 -0.173 3.790 3.960 0.006 0.000 0.664 171 G HA3 -0.173 3.790 3.960 0.006 0.000 0.664 171 G C 0.893 175.752 174.900 -0.068 0.000 1.381 171 G CA -0.619 44.466 45.100 -0.025 0.000 0.853 171 G HN 0.518 nan 8.290 nan 0.000 0.545 172 G N -1.221 107.537 108.800 -0.069 0.000 2.470 172 G HA2 0.079 4.043 3.960 0.006 0.000 0.220 172 G HA3 0.079 4.043 3.960 0.006 0.000 0.220 172 G C 1.815 176.688 174.900 -0.046 0.000 1.121 172 G CA 2.358 47.415 45.100 -0.072 0.000 0.766 172 G HN 1.208 nan 8.290 nan 0.000 0.553 173 T N 1.582 116.123 114.554 -0.022 0.000 2.652 173 T HA -0.094 4.259 4.350 0.006 0.000 0.267 173 T C 2.820 177.449 174.700 -0.118 0.000 1.039 173 T CA 1.764 63.864 62.100 0.000 0.000 1.153 173 T CB -0.372 68.504 68.868 0.014 0.000 0.863 173 T HN 0.378 nan 8.240 nan 0.000 0.428 174 A N 1.145 123.824 122.820 -0.235 0.000 1.929 174 A HA 0.274 4.598 4.320 0.006 0.000 0.216 174 A C 2.634 179.792 177.584 -0.711 0.000 1.176 174 A CA 1.671 53.367 52.037 -0.568 0.000 0.628 174 A CB -1.038 17.615 19.000 -0.577 0.000 0.816 174 A HN 0.500 nan 8.150 nan 0.000 0.444 175 A N 0.253 122.859 122.820 -0.357 0.000 1.892 175 A HA -0.138 4.186 4.320 0.006 0.000 0.218 175 A C 2.007 179.508 177.584 -0.138 0.000 1.188 175 A CA 1.792 53.709 52.037 -0.200 0.000 0.631 175 A CB -0.496 18.429 19.000 -0.125 0.000 0.822 175 A HN 0.415 nan 8.150 nan 0.000 0.447 176 I N -0.260 120.217 120.570 -0.155 0.000 2.353 176 I HA -0.141 4.033 4.170 0.006 0.000 0.248 176 I C 2.508 178.648 176.117 0.039 0.000 1.119 176 I CA 1.021 62.235 61.300 -0.142 0.000 1.417 176 I CB -1.234 36.569 38.000 -0.330 0.000 1.078 176 I HN 0.142 nan 8.210 nan 0.000 0.421 177 V N 0.540 120.454 119.914 -0.000 0.000 2.295 177 V HA -0.299 3.824 4.120 0.006 0.000 0.246 177 V C 2.479 178.719 176.094 0.244 0.000 1.049 177 V CA 1.773 64.129 62.300 0.093 0.000 1.024 177 V CB -0.913 30.881 31.823 -0.048 0.000 0.648 177 V HN 0.211 nan 8.190 nan 0.000 0.447 178 Y N 0.844 121.221 120.300 0.129 0.000 2.181 178 Y HA -0.138 4.415 4.550 0.006 0.000 0.288 178 Y C 2.590 178.555 175.900 0.109 0.000 1.146 178 Y CA 0.708 58.900 58.100 0.154 0.000 1.164 178 Y CB -1.605 36.943 38.460 0.147 0.000 0.982 178 Y HN 0.199 nan 8.280 nan 0.000 0.515 179 A N 0.019 122.948 122.820 0.182 0.000 1.865 179 A HA -0.204 4.120 4.320 0.006 0.000 0.217 179 A C 2.099 179.700 177.584 0.027 0.000 1.191 179 A CA 1.846 53.887 52.037 0.008 0.000 0.623 179 A CB -1.361 17.519 19.000 -0.200 0.000 0.826 179 A HN 0.330 nan 8.150 nan 0.000 0.444 180 F N -0.666 119.382 119.950 0.163 0.000 2.134 180 F HA -0.151 4.380 4.527 0.006 0.000 0.299 180 F C 2.361 178.309 175.800 0.246 0.000 1.097 180 F CA 1.614 59.730 58.000 0.193 0.000 1.264 180 F CB -0.732 38.369 39.000 0.168 0.000 1.001 180 F HN 0.510 nan 8.300 nan 0.000 0.479 181 H N -0.907 118.357 119.070 0.323 0.000 2.299 181 H HA -0.118 4.442 4.556 0.007 0.000 0.302 181 H C 2.226 177.666 175.328 0.186 0.000 1.078 181 H CA 1.611 57.798 56.048 0.231 0.000 1.323 181 H CB 0.054 29.938 29.762 0.202 0.000 1.381 181 H HN 0.133 nan 8.280 nan 0.000 0.498 182 S N 0.675 116.390 115.700 0.026 0.000 2.402 182 S HA -0.077 4.396 4.470 0.006 0.000 0.229 182 S C 2.369 177.109 174.600 0.234 0.000 1.021 182 S CA 0.720 58.907 58.200 -0.021 0.000 0.974 182 S CB -0.117 62.992 63.200 -0.151 0.000 0.800 182 S HN 0.329 nan 8.310 nan 0.000 0.484 183 L N 0.787 122.185 121.223 0.291 0.000 2.093 183 L HA -0.086 4.258 4.340 0.006 0.000 0.208 183 L C 2.691 179.653 176.870 0.153 0.000 1.085 183 L CA 1.097 56.080 54.840 0.238 0.000 0.755 183 L CB -0.553 41.618 42.059 0.187 0.000 0.904 183 L HN 0.325 nan 8.230 nan 0.000 0.435 184 A N -0.479 122.444 122.820 0.172 0.000 1.872 184 A HA -0.136 4.187 4.320 0.006 0.000 0.214 184 A C 2.169 179.734 177.584 -0.032 0.000 1.187 184 A CA 1.042 53.166 52.037 0.146 0.000 0.614 184 A CB -0.283 18.856 19.000 0.232 0.000 0.826 184 A HN 0.283 nan 8.150 nan 0.000 0.442 185 E N 0.664 120.802 120.200 -0.104 0.000 2.204 185 E HA -0.122 4.232 4.350 0.006 0.000 0.195 185 E C 0.740 177.155 176.600 -0.309 0.000 0.990 185 E CA 0.805 57.072 56.400 -0.221 0.000 0.821 185 E CB -0.323 29.214 29.700 -0.272 0.000 0.750 185 E HN 0.574 nan 8.360 nan 0.000 0.477 186 N N 0.375 118.995 118.700 -0.134 0.000 2.268 186 N HA -0.033 4.710 4.740 0.006 0.000 0.204 186 N C -0.474 175.022 175.510 -0.024 0.000 1.124 186 N CA 0.041 53.070 53.050 -0.035 0.000 0.838 186 N CB 0.296 38.911 38.487 0.213 0.000 0.994 186 N HN 0.255 nan 8.380 nan 0.000 0.489 187 H N -0.589 118.538 119.070 0.094 0.000 2.899 187 H HA -0.144 4.416 4.556 0.007 0.000 0.282 187 H C 1.102 176.456 175.328 0.044 0.000 1.198 187 H CA 0.481 56.573 56.048 0.073 0.000 1.140 187 H CB -1.672 28.127 29.762 0.062 0.000 1.317 187 H HN 0.306 nan 8.280 nan 0.000 0.375 188 L N -0.357 120.919 121.223 0.089 0.000 2.354 188 L HA 0.165 4.508 4.340 0.006 0.000 0.212 188 L C 1.076 177.948 176.870 0.003 0.000 1.091 188 L CA 0.700 55.550 54.840 0.018 0.000 0.828 188 L CB 0.388 42.418 42.059 -0.047 0.000 0.973 188 L HN 0.012 nan 8.230 nan 0.000 0.461 189 L N 0.486 121.729 121.223 0.033 0.000 2.349 189 L HA 0.420 4.764 4.340 0.006 0.000 0.278 189 L C -0.695 176.260 176.870 0.141 0.000 0.996 189 L CA -0.341 54.477 54.840 -0.036 0.000 0.825 189 L CB 1.905 43.845 42.059 -0.199 0.000 1.243 189 L HN -0.030 nan 8.230 nan 0.000 0.412 190 K N 2.221 122.716 120.400 0.159 0.000 2.395 190 K HA 0.423 4.747 4.320 0.006 0.000 0.247 190 K C -0.798 176.002 176.600 0.333 0.000 0.973 190 K CA -1.109 55.325 56.287 0.246 0.000 0.828 190 K CB 2.551 35.149 32.500 0.163 0.000 1.272 190 K HN 0.318 nan 8.250 nan 0.000 0.439 191 K N 0.623 121.185 120.400 0.270 0.000 2.472 191 K HA -0.038 4.285 4.320 0.006 0.000 0.280 191 K C 0.570 177.283 176.600 0.187 0.000 1.028 191 K CA 1.495 57.910 56.287 0.213 0.000 1.045 191 K CB 0.047 32.616 32.500 0.114 0.000 0.902 191 K HN 0.867 nan 8.250 nan 0.000 0.478 192 G N 3.264 112.186 108.800 0.205 0.000 2.176 192 G HA2 -0.196 3.768 3.960 0.006 0.000 0.232 192 G HA3 -0.196 3.768 3.960 0.006 0.000 0.232 192 G C -0.288 174.703 174.900 0.151 0.000 0.986 192 G CA -0.015 45.174 45.100 0.149 0.000 0.643 192 G HN 0.686 nan 8.290 nan 0.000 0.522 193 D N 0.721 121.234 120.400 0.190 0.000 2.382 193 D HA 0.419 5.062 4.640 0.006 0.000 0.245 193 D C 0.514 176.872 176.300 0.095 0.000 1.120 193 D CA 0.298 54.352 54.000 0.090 0.000 0.890 193 D CB 1.019 41.806 40.800 -0.022 0.000 1.201 193 D HN 0.381 nan 8.370 nan 0.000 0.433 194 K N 2.401 122.833 120.400 0.053 0.000 2.183 194 K HA 0.456 4.780 4.320 0.006 0.000 0.274 194 K C -0.462 176.162 176.600 0.040 0.000 1.009 194 K CA -0.605 55.721 56.287 0.065 0.000 0.888 194 K CB 0.590 33.123 32.500 0.055 0.000 1.078 194 K HN 0.517 nan 8.250 nan 0.000 0.459 195 I N 0.680 121.293 120.570 0.073 0.000 2.545 195 I HA 0.587 4.760 4.170 0.006 0.000 0.292 195 I C -0.832 175.342 176.117 0.096 0.000 1.040 195 I CA -0.978 60.365 61.300 0.071 0.000 1.068 195 I CB 2.135 40.187 38.000 0.085 0.000 1.251 195 I HN 0.578 nan 8.210 nan 0.000 0.424 196 A N 6.775 129.646 122.820 0.085 0.000 2.301 196 A HA 0.806 5.130 4.320 0.006 0.000 0.298 196 A C -0.699 176.962 177.584 0.127 0.000 1.185 196 A CA -0.359 51.734 52.037 0.095 0.000 0.830 196 A CB 0.469 19.511 19.000 0.069 0.000 1.112 196 A HN 0.659 nan 8.150 nan 0.000 0.508 197 I N 2.368 123.022 120.570 0.139 0.000 2.608 197 I HA 0.271 4.445 4.170 0.006 0.000 0.295 197 I C -0.101 176.119 176.117 0.172 0.000 1.049 197 I CA -0.635 60.766 61.300 0.168 0.000 1.063 197 I CB 2.087 40.183 38.000 0.161 0.000 1.248 197 I HN 0.756 nan 8.210 nan 0.000 0.424 198 N N 2.493 121.321 118.700 0.212 0.000 2.530 198 N HA 0.072 4.816 4.740 0.006 0.000 0.277 198 N C -0.382 175.236 175.510 0.180 0.000 1.168 198 N CA -0.289 52.904 53.050 0.238 0.000 0.979 198 N CB 1.248 39.964 38.487 0.382 0.000 1.141 198 N HN 0.477 nan 8.380 nan 0.000 0.459 199 E N 1.135 121.439 120.200 0.173 0.000 2.316 199 E HA 0.217 4.570 4.350 0.006 0.000 0.275 199 E C -2.388 174.276 176.600 0.107 0.000 1.029 199 E CA -1.372 55.107 56.400 0.131 0.000 0.871 199 E CB 0.050 29.831 29.700 0.134 0.000 1.022 199 E HN 0.627 nan 8.360 nan 0.000 0.418 200 P HA 0.284 nan 4.420 nan 0.000 0.290 200 P C 0.055 177.398 177.300 0.073 0.000 1.276 200 P CA -0.600 62.538 63.100 0.063 0.000 0.808 200 P CB 0.757 32.477 31.700 0.033 0.000 0.966 201 I N -0.414 120.196 120.570 0.066 0.000 2.668 201 I HA 0.151 4.324 4.170 0.006 0.000 0.285 201 I C 0.080 176.213 176.117 0.026 0.000 1.168 201 I CA -0.665 60.666 61.300 0.051 0.000 1.424 201 I CB -1.519 36.485 38.000 0.006 0.000 1.377 201 I HN 0.269 nan 8.210 nan 0.000 0.560 202 F N 6.655 126.521 119.950 -0.140 0.000 2.464 202 F HA 0.337 4.867 4.527 0.006 0.000 0.353 202 F C 1.912 177.537 175.800 -0.290 0.000 1.191 202 F CA -0.095 57.742 58.000 -0.271 0.000 1.147 202 F CB 0.431 39.160 39.000 -0.451 0.000 1.294 202 F HN 0.869 nan 8.300 nan 0.000 0.583 203 T N 2.943 117.193 114.554 -0.506 0.000 2.803 203 T HA -0.116 4.238 4.350 0.006 0.000 0.269 203 T C -0.637 173.795 174.700 -0.448 0.000 1.052 203 T CA 0.982 62.816 62.100 -0.444 0.000 1.136 203 T CB -1.293 67.413 68.868 -0.271 0.000 0.864 203 T HN 0.370 nan 8.240 nan 0.000 0.467 204 P HA -0.103 nan 4.420 nan 0.000 0.217 204 P C 0.856 178.105 177.300 -0.085 0.000 1.148 204 P CA 1.006 63.867 63.100 -0.397 0.000 0.828 204 P CB -0.258 31.113 31.700 -0.549 0.000 0.783 205 Y N -0.990 119.244 120.300 -0.110 0.000 2.314 205 Y HA -0.026 4.527 4.550 0.006 0.000 0.293 205 Y C 2.174 177.975 175.900 -0.164 0.000 1.129 205 Y CA 0.166 58.261 58.100 -0.009 0.000 1.201 205 Y CB -1.544 37.019 38.460 0.172 0.000 0.999 205 Y HN -0.055 nan 8.280 nan 0.000 0.541 206 L N -0.719 120.430 121.223 -0.122 0.000 2.395 206 L HA -0.081 4.263 4.340 0.006 0.000 0.218 206 L C 1.951 178.706 176.870 -0.193 0.000 1.130 206 L CA 0.756 55.405 54.840 -0.318 0.000 0.826 206 L CB -0.362 41.174 42.059 -0.872 0.000 0.941 206 L HN 0.043 nan 8.230 nan 0.000 0.451 207 R N 0.046 120.478 120.500 -0.113 0.000 2.313 207 R HA 0.145 4.489 4.340 0.006 0.000 0.199 207 R C 0.510 176.782 176.300 -0.046 0.000 0.958 207 R CA 0.014 56.091 56.100 -0.038 0.000 1.047 207 R CB -0.007 30.275 30.300 -0.030 0.000 0.955 207 R HN 0.241 nan 8.270 nan 0.000 0.481 208 I N 2.550 123.068 120.570 -0.088 0.000 2.587 208 I HA -0.015 4.158 4.170 0.006 0.000 0.284 208 I C -1.390 174.655 176.117 -0.119 0.000 1.134 208 I CA -1.495 59.742 61.300 -0.106 0.000 1.410 208 I CB 0.943 38.826 38.000 -0.196 0.000 1.392 208 I HN -0.143 nan 8.210 nan 0.000 0.545 209 P HA -0.215 nan 4.420 nan 0.000 0.217 209 P C 0.995 178.217 177.300 -0.130 0.000 1.151 209 P CA 1.362 64.418 63.100 -0.074 0.000 0.849 209 P CB 0.208 31.881 31.700 -0.045 0.000 0.787 210 E N -1.179 118.922 120.200 -0.164 0.000 2.268 210 E HA -0.096 4.257 4.350 0.006 0.000 0.195 210 E C 1.698 177.935 176.600 -0.605 0.000 0.995 210 E CA 0.580 56.806 56.400 -0.290 0.000 0.836 210 E CB -1.035 28.588 29.700 -0.128 0.000 0.763 210 E HN 0.178 nan 8.360 nan 0.000 0.491 211 L N 0.667 121.649 121.223 -0.402 0.000 2.265 211 L HA -0.137 4.206 4.340 0.006 0.000 0.215 211 L C 1.688 178.432 176.870 -0.211 0.000 1.117 211 L CA 1.434 56.092 54.840 -0.303 0.000 0.782 211 L CB -0.261 41.701 42.059 -0.162 0.000 0.914 211 L HN 0.016 nan 8.230 nan 0.000 0.441 212 K N -0.543 119.749 120.400 -0.180 0.000 2.147 212 K HA -0.132 4.191 4.320 0.006 0.000 0.205 212 K C 1.308 177.836 176.600 -0.121 0.000 1.049 212 K CA 1.160 57.397 56.287 -0.082 0.000 0.936 212 K CB -0.144 32.318 32.500 -0.062 0.000 0.722 212 K HN 0.281 nan 8.250 nan 0.000 0.446 213 D N -0.343 119.887 120.400 -0.282 0.000 2.347 213 D HA -0.051 4.592 4.640 0.006 0.000 0.215 213 D C -0.106 176.150 176.300 -0.073 0.000 0.976 213 D CA 0.875 54.742 54.000 -0.221 0.000 0.884 213 D CB 0.138 40.759 40.800 -0.299 0.000 0.915 213 D HN 0.100 nan 8.370 nan 0.000 0.526 214 Y N 0.740 121.076 120.300 0.059 0.000 2.457 214 Y HA 0.331 4.885 4.550 0.007 0.000 0.333 214 Y C 0.706 176.651 175.900 0.074 0.000 1.119 214 Y CA -1.757 56.386 58.100 0.071 0.000 1.143 214 Y CB 0.632 39.142 38.460 0.083 0.000 1.230 214 Y HN -0.277 nan 8.280 nan 0.000 0.469 215 E N 2.810 123.154 120.200 0.240 0.000 2.229 215 E HA 0.401 4.754 4.350 0.006 0.000 0.283 215 E C -1.495 175.208 176.600 0.172 0.000 1.030 215 E CA -0.370 56.129 56.400 0.165 0.000 0.836 215 E CB 0.526 30.297 29.700 0.118 0.000 1.068 215 E HN 0.622 nan 8.360 nan 0.000 0.401 216 L N 4.499 125.824 121.223 0.171 0.000 2.275 216 L HA 0.420 4.764 4.340 0.006 0.000 0.288 216 L C -0.701 176.251 176.870 0.137 0.000 1.046 216 L CA -1.019 53.919 54.840 0.163 0.000 0.805 216 L CB 1.556 43.723 42.059 0.180 0.000 1.193 216 L HN 0.340 nan 8.230 nan 0.000 0.426 217 V N 2.644 122.629 119.914 0.119 0.000 2.407 217 V HA 0.223 4.346 4.120 0.006 0.000 0.291 217 V C 0.001 176.158 176.094 0.105 0.000 1.018 217 V CA -0.632 61.729 62.300 0.101 0.000 0.842 217 V CB 1.686 33.558 31.823 0.081 0.000 0.996 217 V HN 0.738 nan 8.190 nan 0.000 0.426 218 E N 3.836 124.100 120.200 0.107 0.000 2.259 218 E HA 0.478 4.832 4.350 0.006 0.000 0.281 218 E C -1.201 175.461 176.600 0.104 0.000 1.037 218 E CA -0.292 56.174 56.400 0.111 0.000 0.854 218 E CB 1.382 31.149 29.700 0.111 0.000 1.051 218 E HN 0.510 nan 8.360 nan 0.000 0.409 219 V N 4.382 124.365 119.914 0.116 0.000 2.459 219 V HA 0.172 4.296 4.120 0.006 0.000 0.295 219 V C -0.393 175.788 176.094 0.144 0.000 1.029 219 V CA -0.824 61.543 62.300 0.112 0.000 0.874 219 V CB 1.775 33.653 31.823 0.091 0.000 0.985 219 V HN 0.681 nan 8.190 nan 0.000 0.438 220 D N 4.141 124.631 120.400 0.150 0.000 2.427 220 D HA 0.371 5.014 4.640 0.006 0.000 0.226 220 D C 0.200 176.624 176.300 0.208 0.000 1.076 220 D CA -0.200 53.921 54.000 0.202 0.000 0.849 220 D CB 1.352 42.286 40.800 0.222 0.000 1.052 220 D HN 0.449 nan 8.370 nan 0.000 0.515 221 L N 3.443 124.791 121.223 0.210 0.000 2.791 221 L HA 0.154 4.497 4.340 0.006 0.000 0.239 221 L C 1.067 178.029 176.870 0.153 0.000 1.203 221 L CA -0.371 54.552 54.840 0.138 0.000 1.002 221 L CB -0.198 41.876 42.059 0.025 0.000 1.295 221 L HN 0.436 nan 8.230 nan 0.000 0.504 222 H N 0.554 119.668 119.070 0.074 0.000 2.629 222 H HA 0.232 4.792 4.556 0.006 0.000 0.357 222 H C -0.538 174.668 175.328 -0.202 0.000 1.121 222 H CA -0.018 55.971 56.048 -0.098 0.000 1.406 222 H CB 1.399 31.002 29.762 -0.265 0.000 1.456 222 H HN -0.010 nan 8.280 nan 0.000 0.579 223 S N 4.474 119.761 115.700 -0.688 0.000 2.438 223 S HA 0.253 4.727 4.470 0.006 0.000 0.293 223 S C -0.986 173.391 174.600 -0.372 0.000 1.141 223 S CA -0.442 57.566 58.200 -0.319 0.000 1.080 223 S CB 0.089 63.234 63.200 -0.091 0.000 0.978 223 S HN 0.400 nan 8.310 nan 0.000 0.479 224 Y N 0.942 121.247 120.300 0.008 0.000 2.496 224 Y HA 0.306 4.859 4.550 0.006 0.000 0.331 224 Y C 1.565 177.043 175.900 -0.704 0.000 1.140 224 Y CA -0.913 57.100 58.100 -0.146 0.000 1.166 224 Y CB 0.774 39.212 38.460 -0.038 0.000 1.249 224 Y HN 0.661 nan 8.280 nan 0.000 0.479 225 E N 1.226 120.843 120.200 -0.973 0.000 2.274 225 E HA -0.181 4.172 4.350 0.006 0.000 0.194 225 E C 1.724 178.014 176.600 -0.515 0.000 0.996 225 E CA 0.775 56.407 56.400 -1.280 0.000 0.840 225 E CB 0.188 29.346 29.700 -0.903 0.000 0.772 225 E HN 0.687 nan 8.360 nan 0.000 0.491 226 K N 0.416 120.661 120.400 -0.258 0.000 2.059 226 K HA -0.186 4.138 4.320 0.006 0.000 0.212 226 K C 0.410 176.926 176.600 -0.140 0.000 1.050 226 K CA 1.741 57.938 56.287 -0.150 0.000 0.927 226 K CB 0.008 32.439 32.500 -0.116 0.000 0.714 226 K HN 0.071 nan 8.250 nan 0.000 0.447 227 N N 0.257 118.878 118.700 -0.133 0.000 2.418 227 N HA -0.003 4.740 4.740 0.006 0.000 0.283 227 N C -0.588 174.829 175.510 -0.156 0.000 1.267 227 N CA -0.373 52.622 53.050 -0.092 0.000 0.975 227 N CB 0.431 38.907 38.487 -0.019 0.000 1.167 227 N HN -0.018 nan 8.380 nan 0.000 0.581 228 D N -0.197 120.172 120.400 -0.052 0.000 2.801 228 D HA 0.071 4.714 4.640 0.006 0.000 0.232 228 D C -0.674 175.703 176.300 0.129 0.000 1.128 228 D CA -0.342 53.666 54.000 0.012 0.000 1.003 228 D CB -0.788 40.048 40.800 0.061 0.000 1.110 228 D HN 0.443 nan 8.370 nan 0.000 0.477 229 W N 0.432 121.749 121.300 0.028 0.000 6.111 229 W HA -0.231 4.432 4.660 0.006 0.000 0.409 229 W C 0.242 176.749 176.519 -0.021 0.000 1.586 229 W CA 0.202 57.547 57.345 -0.000 0.000 1.027 229 W CB -1.429 28.021 29.460 -0.017 0.000 2.784 229 W HN 0.253 nan 8.180 nan 0.000 1.485 230 E N -0.470 119.794 120.200 0.106 0.000 2.416 230 E HA 0.500 4.853 4.350 0.006 0.000 0.273 230 E C 0.058 176.701 176.600 0.072 0.000 0.935 230 E CA -1.496 54.950 56.400 0.076 0.000 0.784 230 E CB 1.738 31.474 29.700 0.061 0.000 1.301 230 E HN -0.086 nan 8.360 nan 0.000 0.454 231 I N 1.624 122.230 120.570 0.059 0.000 2.648 231 I HA -0.050 4.124 4.170 0.006 0.000 0.284 231 I C 0.523 176.696 176.117 0.093 0.000 1.153 231 I CA 0.202 61.554 61.300 0.087 0.000 1.426 231 I CB 0.417 38.449 38.000 0.053 0.000 1.381 231 I HN 0.274 nan 8.210 nan 0.000 0.571 232 E N 6.717 126.996 120.200 0.132 0.000 2.493 232 E HA -0.027 4.326 4.350 0.006 0.000 0.255 232 E C -1.574 175.057 176.600 0.052 0.000 0.999 232 E CA -0.938 55.513 56.400 0.084 0.000 0.934 232 E CB 0.357 30.105 29.700 0.080 0.000 0.940 232 E HN 0.507 nan 8.360 nan 0.000 0.473 233 P HA -0.238 nan 4.420 nan 0.000 0.218 233 P C 1.144 178.457 177.300 0.020 0.000 1.152 233 P CA 1.517 64.629 63.100 0.021 0.000 0.857 233 P CB 0.094 31.802 31.700 0.013 0.000 0.787 234 N N -1.367 117.346 118.700 0.021 0.000 2.166 234 N HA -0.155 4.589 4.740 0.006 0.000 0.186 234 N C 1.608 177.136 175.510 0.030 0.000 1.019 234 N CA 0.825 53.888 53.050 0.021 0.000 0.856 234 N CB -0.084 38.413 38.487 0.016 0.000 0.993 234 N HN 0.050 nan 8.380 nan 0.000 0.426 235 E N 0.342 120.567 120.200 0.043 0.000 2.152 235 E HA -0.092 4.261 4.350 0.006 0.000 0.192 235 E C 1.871 178.493 176.600 0.038 0.000 0.983 235 E CA 0.458 56.891 56.400 0.054 0.000 0.818 235 E CB -0.028 29.723 29.700 0.085 0.000 0.758 235 E HN 0.457 nan 8.360 nan 0.000 0.467 236 I N 1.589 122.176 120.570 0.028 0.000 2.252 236 I HA -0.191 3.983 4.170 0.006 0.000 0.245 236 I C 2.080 178.202 176.117 0.008 0.000 1.102 236 I CA 1.147 62.454 61.300 0.012 0.000 1.385 236 I CB -0.832 37.172 38.000 0.008 0.000 1.064 236 I HN 0.059 nan 8.210 nan 0.000 0.414 237 E N 0.953 121.160 120.200 0.012 0.000 2.152 237 E HA -0.163 4.190 4.350 0.006 0.000 0.192 237 E C 2.127 178.734 176.600 0.013 0.000 0.983 237 E CA 0.748 57.154 56.400 0.009 0.000 0.818 237 E CB -0.103 29.603 29.700 0.010 0.000 0.758 237 E HN 0.481 nan 8.360 nan 0.000 0.467 238 K N 0.456 120.868 120.400 0.021 0.000 2.097 238 K HA -0.129 4.194 4.320 0.006 0.000 0.206 238 K C 2.136 178.750 176.600 0.024 0.000 1.049 238 K CA 0.723 57.027 56.287 0.027 0.000 0.933 238 K CB -0.119 32.405 32.500 0.039 0.000 0.717 238 K HN -0.006 nan 8.250 nan 0.000 0.442 239 L N 1.503 122.737 121.223 0.018 0.000 2.072 239 L HA -0.094 4.250 4.340 0.006 0.000 0.205 239 L C 1.162 178.031 176.870 -0.003 0.000 1.079 239 L CA 1.816 56.660 54.840 0.008 0.000 0.752 239 L CB 0.009 42.064 42.059 -0.005 0.000 0.906 239 L HN -0.079 nan 8.230 nan 0.000 0.436 240 K N -0.115 120.282 120.400 -0.005 0.000 2.458 240 K HA 0.019 4.342 4.320 0.006 0.000 0.194 240 K C -0.010 176.586 176.600 -0.007 0.000 1.024 240 K CA -0.165 56.115 56.287 -0.011 0.000 1.108 240 K CB -0.268 32.224 32.500 -0.013 0.000 0.846 240 K HN 0.264 nan 8.250 nan 0.000 0.518 241 D N 2.019 122.419 120.400 -0.000 0.000 2.472 241 D HA -0.025 4.618 4.640 0.006 0.000 0.248 241 D C -1.751 174.547 176.300 -0.004 0.000 1.174 241 D CA -1.722 52.280 54.000 0.003 0.000 0.883 241 D CB 1.262 42.069 40.800 0.012 0.000 1.149 241 D HN -0.081 nan 8.370 nan 0.000 0.488 242 P HA -0.053 nan 4.420 nan 0.000 0.225 242 P C 0.815 178.109 177.300 -0.010 0.000 1.148 242 P CA 0.694 63.787 63.100 -0.012 0.000 0.779 242 P CB 0.310 32.003 31.700 -0.012 0.000 0.780 243 S N -1.097 114.602 115.700 -0.001 0.000 2.527 243 S HA 0.063 4.537 4.470 0.006 0.000 0.222 243 S C 0.941 175.543 174.600 0.004 0.000 0.985 243 S CA 0.137 58.340 58.200 0.004 0.000 0.921 243 S CB -0.337 62.871 63.200 0.014 0.000 0.772 243 S HN 0.049 nan 8.310 nan 0.000 0.529 244 I N 2.889 123.459 120.570 0.002 0.000 2.505 244 I HA 0.109 4.282 4.170 0.006 0.000 0.287 244 I C 1.205 177.310 176.117 -0.020 0.000 1.104 244 I CA 0.485 61.785 61.300 0.001 0.000 1.387 244 I CB 0.630 38.634 38.000 0.006 0.000 1.404 244 I HN 0.163 nan 8.210 nan 0.000 0.528 245 K N 4.684 125.067 120.400 -0.028 0.000 2.308 245 K HA 0.302 4.626 4.320 0.006 0.000 0.197 245 K C 0.310 176.865 176.600 -0.075 0.000 1.049 245 K CA 0.364 56.617 56.287 -0.057 0.000 0.991 245 K CB 0.647 33.110 32.500 -0.062 0.000 0.836 245 K HN 0.751 nan 8.250 nan 0.000 0.500 246 A N 1.049 123.841 122.820 -0.046 0.000 2.520 246 A HA 0.505 4.829 4.320 0.006 0.000 0.298 246 A C -2.046 175.549 177.584 0.020 0.000 1.051 246 A CA -0.753 51.266 52.037 -0.030 0.000 0.690 246 A CB 1.430 20.415 19.000 -0.025 0.000 1.281 246 A HN 0.113 nan 8.150 nan 0.000 0.402 247 L N 3.453 124.697 121.223 0.035 0.000 2.298 247 L HA 0.687 5.031 4.340 0.006 0.000 0.284 247 L C -1.283 175.653 176.870 0.110 0.000 1.013 247 L CA -0.464 54.419 54.840 0.072 0.000 0.824 247 L CB 1.008 43.099 42.059 0.052 0.000 1.221 247 L HN 0.511 nan 8.230 nan 0.000 0.418 248 I N 7.242 127.902 120.570 0.149 0.000 2.354 248 I HA 0.470 4.644 4.170 0.006 0.000 0.286 248 I C -0.106 176.146 176.117 0.224 0.000 1.007 248 I CA -0.611 60.796 61.300 0.177 0.000 1.167 248 I CB 1.333 39.471 38.000 0.229 0.000 1.320 248 I HN 0.461 nan 8.210 nan 0.000 0.458 249 V N 4.513 124.565 119.914 0.231 0.000 2.914 249 V HA 0.753 4.876 4.120 0.006 0.000 0.314 249 V C -0.466 175.755 176.094 0.212 0.000 1.084 249 V CA -0.785 61.675 62.300 0.266 0.000 0.963 249 V CB 2.443 34.505 31.823 0.398 0.000 1.025 249 V HN 0.302 nan 8.190 nan 0.000 0.432 250 V N 3.357 123.358 119.914 0.144 0.000 2.326 250 V HA 0.555 4.678 4.120 0.006 0.000 0.281 250 V C -0.473 175.586 176.094 -0.059 0.000 1.015 250 V CA -0.139 62.193 62.300 0.053 0.000 0.823 250 V CB 0.856 32.669 31.823 -0.016 0.000 1.009 250 V HN 1.037 nan 8.190 nan 0.000 0.436 251 N N 6.526 125.205 118.700 -0.035 0.000 2.549 251 N HA 0.520 5.264 4.740 0.006 0.000 0.281 251 N C -3.041 172.494 175.510 0.042 0.000 1.084 251 N CA -1.622 51.359 53.050 -0.116 0.000 0.862 251 N CB 3.009 41.415 38.487 -0.135 0.000 1.333 251 N HN 0.221 nan 8.380 nan 0.000 0.523 252 P HA 0.081 nan 4.420 nan 0.000 0.270 252 P C -0.318 176.938 177.300 -0.073 0.000 1.223 252 P CA -0.120 62.933 63.100 -0.078 0.000 0.785 252 P CB 0.340 32.004 31.700 -0.061 0.000 0.923 253 T N -0.846 113.623 114.554 -0.143 0.000 2.899 253 T HA 0.231 4.584 4.350 0.006 0.000 0.295 253 T C 0.082 174.669 174.700 -0.188 0.000 1.033 253 T CA -0.523 61.497 62.100 -0.133 0.000 1.084 253 T CB 0.150 68.956 68.868 -0.103 0.000 0.979 253 T HN 0.294 nan 8.240 nan 0.000 0.532 254 N N 2.360 120.937 118.700 -0.205 0.000 2.407 254 N HA 0.389 5.132 4.740 0.006 0.000 0.277 254 N C -2.311 173.081 175.510 -0.197 0.000 0.995 254 N CA -2.500 50.354 53.050 -0.327 0.000 0.903 254 N CB 2.002 40.261 38.487 -0.379 0.000 1.218 254 N HN 0.400 nan 8.380 nan 0.000 0.487 255 P HA 0.166 nan 4.420 nan 0.000 0.272 255 P C 0.697 177.953 177.300 -0.073 0.000 1.408 255 P CA 0.124 63.022 63.100 -0.336 0.000 0.996 255 P CB 0.095 31.604 31.700 -0.318 0.000 1.481 256 T N -4.418 110.103 114.554 -0.055 0.000 3.035 256 T HA -0.019 4.335 4.350 0.006 0.000 0.268 256 T C 0.962 175.658 174.700 -0.007 0.000 1.109 256 T CA 0.640 62.739 62.100 -0.003 0.000 1.119 256 T CB -1.109 67.760 68.868 0.000 0.000 0.900 256 T HN 0.009 nan 8.240 nan 0.000 0.503 257 S N 0.794 116.460 115.700 -0.056 0.000 3.698 257 S HA -0.102 4.371 4.470 0.006 0.000 0.338 257 S C -0.271 174.259 174.600 -0.117 0.000 1.089 257 S CA 0.418 58.556 58.200 -0.105 0.000 0.991 257 S CB -1.240 61.925 63.200 -0.057 0.000 0.909 257 S HN 0.635 nan 8.310 nan 0.000 0.485 258 K N 1.652 121.999 120.400 -0.089 0.000 2.324 258 K HA 0.400 4.723 4.320 0.006 0.000 0.253 258 K C 0.229 176.786 176.600 -0.071 0.000 0.932 258 K CA -0.661 55.591 56.287 -0.058 0.000 0.799 258 K CB 1.649 34.150 32.500 0.001 0.000 1.154 258 K HN 0.645 nan 8.250 nan 0.000 0.425 259 E N 1.392 121.586 120.200 -0.010 0.000 2.318 259 E HA 0.306 4.660 4.350 0.006 0.000 0.265 259 E C -0.784 175.858 176.600 0.071 0.000 1.069 259 E CA -0.622 55.804 56.400 0.043 0.000 0.893 259 E CB 0.429 30.274 29.700 0.241 0.000 1.076 259 E HN 0.118 nan 8.360 nan 0.000 0.414 260 F N 2.622 122.653 119.950 0.136 0.000 2.538 260 F HA 0.080 4.610 4.527 0.006 0.000 0.371 260 F C 0.795 176.616 175.800 0.035 0.000 1.087 260 F CA -0.428 57.616 58.000 0.073 0.000 1.250 260 F CB 0.120 39.156 39.000 0.060 0.000 1.110 260 F HN 0.540 nan 8.300 nan 0.000 0.570 261 D N 0.554 121.083 120.400 0.215 0.000 2.447 261 D HA 0.108 4.752 4.640 0.006 0.000 0.265 261 D C 1.067 177.398 176.300 0.052 0.000 1.250 261 D CA -0.426 53.628 54.000 0.090 0.000 1.046 261 D CB -0.229 40.590 40.800 0.032 0.000 1.095 261 D HN 0.426 nan 8.370 nan 0.000 0.555 262 T N -0.428 114.132 114.554 0.011 0.000 2.720 262 T HA -0.143 4.210 4.350 0.006 0.000 0.268 262 T C 1.436 176.123 174.700 -0.022 0.000 1.037 262 T CA 1.448 63.542 62.100 -0.011 0.000 1.144 262 T CB -0.414 68.444 68.868 -0.017 0.000 0.864 262 T HN 0.359 nan 8.240 nan 0.000 0.444 263 N N 1.380 120.068 118.700 -0.020 0.000 2.120 263 N HA -0.013 4.730 4.740 0.006 0.000 0.188 263 N C 2.076 177.554 175.510 -0.054 0.000 1.024 263 N CA 1.378 54.412 53.050 -0.027 0.000 0.852 263 N CB -0.622 37.855 38.487 -0.016 0.000 1.003 263 N HN 0.456 nan 8.380 nan 0.000 0.424 264 A N 1.010 123.793 122.820 -0.063 0.000 1.873 264 A HA -0.010 4.314 4.320 0.006 0.000 0.215 264 A C 2.346 179.785 177.584 -0.242 0.000 1.186 264 A CA 0.845 52.780 52.037 -0.171 0.000 0.616 264 A CB -0.746 18.161 19.000 -0.154 0.000 0.823 264 A HN 0.216 nan 8.150 nan 0.000 0.442 265 L N -0.141 120.999 121.223 -0.140 0.000 2.131 265 L HA -0.196 4.148 4.340 0.006 0.000 0.210 265 L C 2.243 179.053 176.870 -0.100 0.000 1.092 265 L CA 1.053 55.823 54.840 -0.116 0.000 0.759 265 L CB -0.662 41.368 42.059 -0.048 0.000 0.903 265 L HN 0.378 nan 8.230 nan 0.000 0.435 266 N N 0.434 119.086 118.700 -0.079 0.000 2.106 266 N HA -0.118 4.626 4.740 0.006 0.000 0.188 266 N C 1.956 177.424 175.510 -0.070 0.000 1.029 266 N CA 1.504 54.516 53.050 -0.063 0.000 0.848 266 N CB -0.322 38.139 38.487 -0.045 0.000 1.007 266 N HN 0.275 nan 8.380 nan 0.000 0.423 267 A N 1.373 124.143 122.820 -0.083 0.000 1.917 267 A HA -0.117 4.207 4.320 0.006 0.000 0.219 267 A C 2.334 179.862 177.584 -0.093 0.000 1.182 267 A CA 1.086 53.074 52.037 -0.081 0.000 0.633 267 A CB -0.728 18.218 19.000 -0.090 0.000 0.819 267 A HN 0.236 nan 8.150 nan 0.000 0.448 268 I N -0.907 119.585 120.570 -0.130 0.000 2.202 268 I HA -0.240 3.934 4.170 0.006 0.000 0.242 268 I C 2.551 178.622 176.117 -0.078 0.000 1.091 268 I CA 1.813 63.042 61.300 -0.118 0.000 1.368 268 I CB -0.280 37.623 38.000 -0.162 0.000 1.058 268 I HN 0.358 nan 8.210 nan 0.000 0.410 269 K N 0.838 121.193 120.400 -0.074 0.000 2.103 269 K HA -0.241 4.083 4.320 0.006 0.000 0.207 269 K C 2.138 178.707 176.600 -0.051 0.000 1.048 269 K CA 1.540 57.791 56.287 -0.059 0.000 0.930 269 K CB 0.021 32.486 32.500 -0.059 0.000 0.716 269 K HN 0.354 nan 8.250 nan 0.000 0.444 270 Q N -0.442 119.327 119.800 -0.051 0.000 2.119 270 Q HA -0.091 4.253 4.340 0.006 0.000 0.201 270 Q C 2.087 178.063 176.000 -0.041 0.000 0.972 270 Q CA 1.355 57.133 55.803 -0.043 0.000 0.847 270 Q CB -0.087 28.628 28.738 -0.039 0.000 0.903 270 Q HN 0.394 nan 8.270 nan 0.000 0.433 271 A N 0.285 123.078 122.820 -0.044 0.000 1.902 271 A HA -0.142 4.181 4.320 0.006 0.000 0.217 271 A C 2.301 179.862 177.584 -0.039 0.000 1.181 271 A CA 1.327 53.340 52.037 -0.040 0.000 0.623 271 A CB -0.655 18.319 19.000 -0.042 0.000 0.818 271 A HN 0.219 nan 8.150 nan 0.000 0.443 272 V N 0.070 119.959 119.914 -0.041 0.000 2.427 272 V HA -0.244 3.880 4.120 0.006 0.000 0.248 272 V C 2.362 178.435 176.094 -0.036 0.000 1.051 272 V CA 2.173 64.451 62.300 -0.035 0.000 1.048 272 V CB -0.818 30.988 31.823 -0.028 0.000 0.666 272 V HN 0.646 nan 8.190 nan 0.000 0.456 273 E N 0.050 120.226 120.200 -0.040 0.000 2.085 273 E HA -0.296 4.058 4.350 0.006 0.000 0.194 273 E C 2.265 178.841 176.600 -0.040 0.000 0.994 273 E CA 1.583 57.958 56.400 -0.042 0.000 0.801 273 E CB -0.161 29.514 29.700 -0.041 0.000 0.743 273 E HN 0.519 nan 8.360 nan 0.000 0.453 274 K N 0.492 120.870 120.400 -0.037 0.000 2.062 274 K HA -0.098 4.226 4.320 0.006 0.000 0.205 274 K C 0.621 177.199 176.600 -0.037 0.000 1.051 274 K CA 0.910 57.177 56.287 -0.034 0.000 0.941 274 K CB 0.247 32.729 32.500 -0.030 0.000 0.719 274 K HN -0.073 nan 8.250 nan 0.000 0.440 275 N N 0.316 118.993 118.700 -0.039 0.000 2.804 275 N HA 0.217 4.961 4.740 0.006 0.000 0.251 275 N C -2.496 172.987 175.510 -0.045 0.000 1.250 275 N CA -2.207 50.817 53.050 -0.044 0.000 0.820 275 N CB 1.593 40.053 38.487 -0.045 0.000 1.156 275 N HN -0.122 nan 8.380 nan 0.000 0.512 276 P HA -0.127 nan 4.420 nan 0.000 0.220 276 P C 0.359 177.657 177.300 -0.003 0.000 1.144 276 P CA 1.295 64.385 63.100 -0.017 0.000 0.800 276 P CB 0.287 31.964 31.700 -0.038 0.000 0.772 277 K N -1.535 118.830 120.400 -0.059 0.000 2.444 277 K HA 0.088 4.411 4.320 0.006 0.000 0.193 277 K C 0.917 177.423 176.600 -0.157 0.000 1.024 277 K CA -0.270 55.953 56.287 -0.106 0.000 1.077 277 K CB -0.284 32.148 32.500 -0.113 0.000 0.833 277 K HN 0.153 nan 8.250 nan 0.000 0.517 281 I N 3.855 124.516 120.570 0.152 0.000 2.406 281 I HA 0.413 4.587 4.170 0.006 0.000 0.290 281 I C -0.126 176.064 176.117 0.122 0.000 0.999 281 I CA -0.440 60.921 61.300 0.102 0.000 1.124 281 I CB 1.988 39.977 38.000 -0.018 0.000 1.289 281 I HN 0.485 nan 8.210 nan 0.000 0.441 282 S N 4.624 120.405 115.700 0.134 0.000 2.640 282 S HA 0.226 4.700 4.470 0.006 0.000 0.320 282 S C -0.806 173.876 174.600 0.135 0.000 1.097 282 S CA -0.674 57.627 58.200 0.170 0.000 1.092 282 S CB 0.736 64.067 63.200 0.218 0.000 0.988 282 S HN 0.587 nan 8.310 nan 0.000 0.470 283 D N 3.819 124.292 120.400 0.121 0.000 2.393 283 D HA 0.195 4.838 4.640 0.006 0.000 0.232 283 D C 0.319 176.652 176.300 0.056 0.000 1.192 283 D CA -0.150 53.895 54.000 0.075 0.000 0.882 283 D CB 0.707 41.572 40.800 0.108 0.000 1.038 283 D HN 0.676 nan 8.370 nan 0.000 0.499 284 E N 2.889 123.126 120.200 0.062 0.000 2.569 284 E HA 0.012 4.365 4.350 0.006 0.000 0.205 284 E C 1.596 178.134 176.600 -0.103 0.000 1.006 284 E CA -0.202 56.235 56.400 0.062 0.000 0.985 284 E CB 1.038 30.908 29.700 0.283 0.000 1.060 284 E HN 0.309 nan 8.360 nan 0.000 0.460 285 V N 0.299 120.051 119.914 -0.271 0.000 2.428 285 V HA -0.315 3.808 4.120 0.006 0.000 0.255 285 V C 1.125 176.904 176.094 -0.525 0.000 1.080 285 V CA 1.933 63.919 62.300 -0.523 0.000 1.083 285 V CB -0.340 31.053 31.823 -0.717 0.000 0.665 285 V HN 0.392 nan 8.190 nan 0.000 0.461 286 Y N 0.724 120.902 120.300 -0.203 0.000 2.466 286 Y HA 0.363 4.916 4.550 0.006 0.000 0.272 286 Y C 2.229 178.001 175.900 -0.213 0.000 1.169 286 Y CA 0.179 58.196 58.100 -0.139 0.000 1.285 286 Y CB -0.811 37.500 38.460 -0.249 0.000 1.078 286 Y HN 0.269 nan 8.280 nan 0.000 0.523 287 G N 0.709 109.217 108.800 -0.486 0.000 2.513 287 G HA2 -0.353 3.610 3.960 0.006 0.000 0.219 287 G HA3 -0.353 3.610 3.960 0.006 0.000 0.219 287 G C 1.932 176.482 174.900 -0.583 0.000 1.160 287 G CA 1.113 45.444 45.100 -1.281 0.000 0.767 287 G HN 0.447 nan 8.290 nan 0.000 0.571 288 A N -0.325 122.324 122.820 -0.285 0.000 2.178 288 A HA 0.209 4.533 4.320 0.006 0.000 0.218 288 A C 1.908 179.305 177.584 -0.311 0.000 1.157 288 A CA 0.925 52.804 52.037 -0.264 0.000 0.689 288 A CB -0.448 18.349 19.000 -0.339 0.000 0.787 288 A HN 0.348 nan 8.150 nan 0.000 0.465 289 F N -0.569 119.313 119.950 -0.114 0.000 2.789 289 F HA 0.141 4.672 4.527 0.006 0.000 0.300 289 F C 0.848 176.602 175.800 -0.076 0.000 1.132 289 F CA 0.383 58.342 58.000 -0.068 0.000 1.404 289 F CB 0.389 39.397 39.000 0.012 0.000 1.114 289 F HN 0.079 nan 8.300 nan 0.000 0.584 290 V N -1.424 118.525 119.914 0.058 0.000 2.459 290 V HA 0.564 4.687 4.120 0.006 0.000 0.295 290 V C -2.579 173.554 176.094 0.065 0.000 1.029 290 V CA -2.874 59.458 62.300 0.053 0.000 0.874 290 V CB 1.254 33.122 31.823 0.074 0.000 0.985 290 V HN -0.229 nan 8.190 nan 0.000 0.438 291 P HA 0.178 nan 4.420 nan 0.000 0.268 291 P C -0.156 177.191 177.300 0.078 0.000 1.205 291 P CA 0.256 63.382 63.100 0.044 0.000 0.771 291 P CB 0.248 31.960 31.700 0.020 0.000 0.858 292 N N -0.466 118.283 118.700 0.080 0.000 2.740 292 N HA -0.217 4.526 4.740 0.006 0.000 0.248 292 N C -0.326 175.256 175.510 0.120 0.000 1.062 292 N CA 0.563 53.660 53.050 0.079 0.000 0.704 292 N CB -1.878 36.635 38.487 0.043 0.000 0.968 292 N HN 0.460 nan 8.380 nan 0.000 0.547 293 F N 1.409 121.367 119.950 0.014 0.000 2.572 293 F HA 0.248 4.779 4.527 0.006 0.000 0.370 293 F C 0.815 176.644 175.800 0.047 0.000 1.103 293 F CA -0.031 57.987 58.000 0.029 0.000 1.286 293 F CB 0.622 39.637 39.000 0.025 0.000 1.105 293 F HN -0.044 nan 8.300 nan 0.000 0.583 294 K N 4.751 124.673 120.400 -0.797 0.000 2.507 294 K HA 0.282 4.605 4.320 0.006 0.000 0.253 294 K C -0.713 175.350 176.600 -0.895 0.000 0.969 294 K CA -0.436 55.500 56.287 -0.585 0.000 0.908 294 K CB 1.345 33.684 32.500 -0.269 0.000 1.127 294 K HN 0.594 nan 8.250 nan 0.000 0.437 295 S N 4.076 119.422 115.700 -0.590 0.000 2.562 295 S HA 0.146 4.619 4.470 0.006 0.000 0.281 295 S C 1.495 176.040 174.600 -0.093 0.000 1.333 295 S CA -0.357 57.698 58.200 -0.243 0.000 1.052 295 S CB 0.180 63.454 63.200 0.124 0.000 0.884 295 S HN 0.660 nan 8.310 nan 0.000 0.506 296 I N 3.846 124.441 120.570 0.041 0.000 2.361 296 I HA -0.147 4.027 4.170 0.006 0.000 0.251 296 I C 1.887 178.022 176.117 0.030 0.000 1.133 296 I CA 1.238 62.578 61.300 0.067 0.000 1.413 296 I CB -0.385 37.714 38.000 0.165 0.000 1.073 296 I HN 0.822 nan 8.210 nan 0.000 0.424 297 Y N 1.697 121.960 120.300 -0.061 0.000 2.224 297 Y HA -0.299 4.254 4.550 0.006 0.000 0.289 297 Y C 2.828 178.569 175.900 -0.265 0.000 1.146 297 Y CA 1.594 59.607 58.100 -0.145 0.000 1.182 297 Y CB -0.310 38.044 38.460 -0.177 0.000 0.983 297 Y HN 0.248 nan 8.280 nan 0.000 0.524 298 S N -1.511 113.985 115.700 -0.339 0.000 2.423 298 S HA -0.109 4.364 4.470 0.006 0.000 0.231 298 S C 1.810 176.257 174.600 -0.256 0.000 1.014 298 S CA 1.274 59.255 58.200 -0.364 0.000 0.965 298 S CB -0.901 62.213 63.200 -0.143 0.000 0.785 298 S HN 0.203 nan 8.310 nan 0.000 0.495 299 V N 1.421 121.223 119.914 -0.187 0.000 2.426 299 V HA 0.146 4.269 4.120 0.006 0.000 0.242 299 V C 1.220 177.230 176.094 -0.140 0.000 1.036 299 V CA 1.123 63.342 62.300 -0.135 0.000 1.044 299 V CB 0.082 31.851 31.823 -0.091 0.000 0.688 299 V HN 0.668 nan 8.190 nan 0.000 0.462 300 V N -2.250 117.576 119.914 -0.146 0.000 2.405 300 V HA 0.415 4.539 4.120 0.006 0.000 0.253 300 V C -1.683 174.325 176.094 -0.143 0.000 0.963 300 V CA -1.267 60.971 62.300 -0.105 0.000 1.003 300 V CB 0.605 32.401 31.823 -0.045 0.000 1.251 300 V HN 0.215 nan 8.190 nan 0.000 0.520 301 P HA -0.207 nan 4.420 nan 0.000 0.218 301 P C 1.437 178.683 177.300 -0.090 0.000 1.149 301 P CA 1.451 64.224 63.100 -0.545 0.000 0.817 301 P CB 0.227 31.470 31.700 -0.763 0.000 0.785 302 Y N 1.742 121.978 120.300 -0.106 0.000 2.333 302 Y HA -0.131 4.422 4.550 0.004 0.000 0.290 302 Y C 1.272 177.186 175.900 0.024 0.000 1.144 302 Y CA 1.776 59.867 58.100 -0.015 0.000 1.228 302 Y CB -0.849 37.584 38.460 -0.044 0.000 0.985 302 Y HN -0.072 nan 8.280 nan 0.000 0.542 303 N N -1.324 117.366 118.700 -0.016 0.000 2.236 303 N HA 0.105 4.849 4.740 0.006 0.000 0.196 303 N C -0.310 175.218 175.510 0.030 0.000 1.114 303 N CA 0.445 53.426 53.050 -0.115 0.000 0.859 303 N CB 0.614 39.072 38.487 -0.049 0.000 0.982 303 N HN 0.063 nan 8.380 nan 0.000 0.493 307 V N 5.427 125.369 119.914 0.046 0.000 2.334 307 V HA 0.445 4.568 4.120 0.006 0.000 0.281 307 V C -0.823 175.319 176.094 0.081 0.000 1.016 307 V CA -0.443 61.877 62.300 0.032 0.000 0.832 307 V CB 1.131 32.943 31.823 -0.017 0.000 0.999 307 V HN 0.705 nan 8.190 nan 0.000 0.439 308 Y N 3.680 123.961 120.300 -0.031 0.000 2.487 308 Y HA 0.736 5.290 4.550 0.006 0.000 0.337 308 Y C 0.142 176.011 175.900 -0.051 0.000 1.076 308 Y CA -0.427 57.642 58.100 -0.051 0.000 1.115 308 Y CB 2.155 40.586 38.460 -0.049 0.000 1.235 308 Y HN 0.569 nan 8.280 nan 0.000 0.468 309 S N 3.906 118.974 115.700 -1.053 0.000 2.571 309 S HA 0.316 4.790 4.470 0.006 0.000 0.284 309 S C -0.564 173.435 174.600 -1.002 0.000 1.128 309 S CA -0.548 57.224 58.200 -0.715 0.000 0.970 309 S CB 0.456 63.428 63.200 -0.381 0.000 1.039 309 S HN 0.701 nan 8.310 nan 0.000 0.485 310 Y N 2.527 122.600 120.300 -0.378 0.000 2.516 310 Y HA 0.147 4.700 4.550 0.006 0.000 0.291 310 Y C 1.929 177.835 175.900 0.010 0.000 1.131 310 Y CA 0.426 58.517 58.100 -0.014 0.000 1.281 310 Y CB -0.258 38.209 38.460 0.011 0.000 1.013 310 Y HN 0.529 nan 8.280 nan 0.000 0.554 314 F N 1.838 121.907 119.950 0.199 0.000 2.727 314 F HA 0.591 5.121 4.527 0.006 0.000 0.302 314 F C 1.677 177.471 175.800 -0.009 0.000 1.097 314 F CA 0.454 58.423 58.000 -0.052 0.000 1.330 314 F CB 0.015 38.439 39.000 -0.960 0.000 1.084 314 F HN 0.239 nan 8.300 nan 0.000 0.578 315 G N 1.170 110.053 108.800 0.138 0.000 2.350 315 G HA2 -0.308 3.656 3.960 0.006 0.000 0.298 315 G HA3 -0.308 3.656 3.960 0.006 0.000 0.298 315 G C 0.314 175.242 174.900 0.047 0.000 1.037 315 G CA 0.365 45.413 45.100 -0.086 0.000 1.074 315 G HN 0.676 nan 8.290 nan 0.000 0.511 316 C N -1.061 118.292 119.300 0.088 0.000 2.778 316 C HA 0.631 5.095 4.460 0.006 0.000 0.252 316 C C 2.093 177.189 174.990 0.176 0.000 1.693 316 C CA 0.537 59.687 59.018 0.220 0.000 1.724 316 C CB -0.919 27.006 27.740 0.309 0.000 3.153 316 C HN 0.911 nan 8.230 nan 0.000 0.493 317 T N -1.538 113.061 114.554 0.075 0.000 2.803 317 T HA -0.066 4.287 4.350 0.006 0.000 0.269 317 T C 1.785 176.515 174.700 0.049 0.000 1.052 317 T CA 2.158 64.289 62.100 0.050 0.000 1.136 317 T CB -0.596 68.282 68.868 0.016 0.000 0.864 317 T HN 0.718 nan 8.240 nan 0.000 0.467 318 G N -0.541 108.273 108.800 0.023 0.000 2.484 318 G HA2 -0.025 3.939 3.960 0.006 0.000 0.218 318 G HA3 -0.025 3.939 3.960 0.006 0.000 0.218 318 G C 1.157 176.008 174.900 -0.080 0.000 1.130 318 G CA -0.029 45.037 45.100 -0.056 0.000 0.784 318 G HN 0.637 nan 8.290 nan 0.000 0.543 319 W N 0.495 121.783 121.300 -0.020 0.000 2.519 319 W HA 0.142 4.806 4.660 0.006 0.000 0.266 319 W C 0.591 177.089 176.519 -0.036 0.000 1.253 319 W CA 0.044 57.365 57.345 -0.041 0.000 1.274 319 W CB 0.410 29.847 29.460 -0.038 0.000 1.114 319 W HN -0.014 nan 8.180 nan 0.000 0.596 320 R N 0.304 120.920 120.500 0.194 0.000 2.992 320 R HA -0.189 4.154 4.340 0.006 0.000 0.263 320 R C -1.241 175.126 176.300 0.112 0.000 0.902 320 R CA 0.774 56.941 56.100 0.111 0.000 0.667 320 R CB -2.963 27.377 30.300 0.067 0.000 1.504 320 R HN 0.300 nan 8.270 nan 0.000 0.489 321 L N 0.739 122.033 121.223 0.119 0.000 2.313 321 L HA 0.588 4.932 4.340 0.006 0.000 0.273 321 L C 1.117 178.084 176.870 0.162 0.000 1.028 321 L CA -0.430 54.476 54.840 0.109 0.000 0.871 321 L CB 1.842 43.936 42.059 0.058 0.000 1.242 321 L HN 0.482 nan 8.230 nan 0.000 0.434 322 G N 1.966 110.826 108.800 0.099 0.000 2.600 322 G HA2 0.775 4.739 3.960 0.006 0.000 0.303 322 G HA3 0.775 4.739 3.960 0.006 0.000 0.303 322 G C -1.289 173.676 174.900 0.109 0.000 1.253 322 G CA -0.516 44.631 45.100 0.077 0.000 0.974 322 G HN 0.149 nan 8.290 nan 0.000 0.483 323 V N 0.531 120.521 119.914 0.126 0.000 2.808 323 V HA 0.431 4.555 4.120 0.006 0.000 0.308 323 V C -0.593 175.535 176.094 0.057 0.000 1.099 323 V CA -0.546 61.825 62.300 0.120 0.000 0.920 323 V CB 1.902 33.880 31.823 0.258 0.000 1.014 323 V HN 0.673 nan 8.190 nan 0.000 0.425 324 I N 3.369 123.946 120.570 0.011 0.000 2.336 324 I HA 0.744 4.918 4.170 0.006 0.000 0.292 324 I C 0.323 176.458 176.117 0.030 0.000 0.991 324 I CA -0.392 60.919 61.300 0.018 0.000 1.227 324 I CB 1.758 39.786 38.000 0.048 0.000 1.366 324 I HN 0.750 nan 8.210 nan 0.000 0.466 325 A N 8.061 130.854 122.820 -0.046 0.000 2.318 325 A HA 0.865 5.189 4.320 0.006 0.000 0.317 325 A C -0.928 176.537 177.584 -0.198 0.000 1.159 325 A CA -0.425 51.532 52.037 -0.134 0.000 0.799 325 A CB 0.877 19.723 19.000 -0.257 0.000 1.194 325 A HN 0.683 nan 8.150 nan 0.000 0.479 326 L N 2.202 123.367 121.223 -0.097 0.000 2.388 326 L HA 0.425 4.768 4.340 0.006 0.000 0.264 326 L C 0.137 177.079 176.870 0.120 0.000 0.998 326 L CA -0.935 53.910 54.840 0.008 0.000 0.817 326 L CB 2.033 44.104 42.059 0.019 0.000 1.338 326 L HN 0.793 nan 8.230 nan 0.000 0.414 327 N N 1.637 120.502 118.700 0.274 0.000 2.508 327 N HA -0.022 4.721 4.740 0.006 0.000 0.264 327 N C 0.921 176.536 175.510 0.175 0.000 1.216 327 N CA 0.093 53.309 53.050 0.276 0.000 0.943 327 N CB 1.358 40.007 38.487 0.270 0.000 1.113 327 N HN 0.818 nan 8.380 nan 0.000 0.447 328 E N 1.912 122.202 120.200 0.150 0.000 2.153 328 E HA -0.182 4.171 4.350 0.006 0.000 0.194 328 E C 0.064 176.739 176.600 0.125 0.000 0.988 328 E CA 1.120 57.592 56.400 0.119 0.000 0.811 328 E CB 0.135 29.896 29.700 0.101 0.000 0.746 328 E HN 0.357 nan 8.360 nan 0.000 0.466 329 K N 1.511 122.003 120.400 0.154 0.000 2.334 329 K HA 0.159 4.483 4.320 0.006 0.000 0.265 329 K C -1.252 175.482 176.600 0.223 0.000 1.039 329 K CA -0.390 56.017 56.287 0.201 0.000 0.920 329 K CB 0.581 33.208 32.500 0.211 0.000 1.160 329 K HN 0.213 nan 8.250 nan 0.000 0.451 330 N N 0.964 119.692 118.700 0.047 0.000 2.571 330 N HA 0.093 4.836 4.740 0.006 0.000 0.273 330 N C 0.035 175.124 175.510 -0.702 0.000 1.340 330 N CA -1.019 51.826 53.050 -0.342 0.000 0.789 330 N CB 1.452 39.959 38.487 0.032 0.000 1.514 330 N HN 0.033 nan 8.380 nan 0.000 0.499 331 V N 0.152 119.408 119.914 -1.096 0.000 2.809 331 V HA -0.004 4.119 4.120 0.006 0.000 0.256 331 V C 0.869 176.654 176.094 -0.515 0.000 1.080 331 V CA 1.397 63.195 62.300 -0.836 0.000 1.102 331 V CB -1.069 30.277 31.823 -0.795 0.000 0.705 331 V HN 0.644 nan 8.190 nan 0.000 0.475 332 F N 0.289 120.031 119.950 -0.347 0.000 2.146 332 F HA -0.082 4.450 4.527 0.007 0.000 0.298 332 F C 2.337 177.949 175.800 -0.313 0.000 1.096 332 F CA 1.689 59.433 58.000 -0.426 0.000 1.275 332 F CB -0.728 37.880 39.000 -0.652 0.000 1.008 332 F HN 0.199 nan 8.300 nan 0.000 0.480 333 D N 0.075 120.480 120.400 0.008 0.000 2.117 333 D HA -0.173 4.471 4.640 0.006 0.000 0.198 333 D C 1.782 178.101 176.300 0.033 0.000 0.982 333 D CA 1.470 55.491 54.000 0.034 0.000 0.828 333 D CB -0.494 40.349 40.800 0.073 0.000 0.967 333 D HN 0.247 nan 8.370 nan 0.000 0.464 334 D N 0.261 120.681 120.400 0.034 0.000 2.117 334 D HA -0.109 4.535 4.640 0.006 0.000 0.198 334 D C 1.640 178.048 176.300 0.181 0.000 0.982 334 D CA 0.809 54.893 54.000 0.139 0.000 0.828 334 D CB -0.002 40.926 40.800 0.212 0.000 0.967 334 D HN -0.053 nan 8.370 nan 0.000 0.464 335 N N 0.011 118.728 118.700 0.029 0.000 2.166 335 N HA -0.101 4.643 4.740 0.006 0.000 0.186 335 N C 1.980 177.522 175.510 0.053 0.000 1.019 335 N CA 0.561 53.624 53.050 0.022 0.000 0.856 335 N CB -0.238 38.184 38.487 -0.108 0.000 0.993 335 N HN 0.360 nan 8.380 nan 0.000 0.426 336 I N 1.094 121.675 120.570 0.018 0.000 2.226 336 I HA -0.238 3.936 4.170 0.006 0.000 0.245 336 I C 2.227 178.372 176.117 0.046 0.000 1.100 336 I CA 1.000 62.327 61.300 0.045 0.000 1.374 336 I CB -0.305 37.723 38.000 0.046 0.000 1.057 336 I HN 0.060 nan 8.210 nan 0.000 0.413 337 A N -0.067 122.767 122.820 0.024 0.000 2.024 337 A HA -0.245 4.079 4.320 0.006 0.000 0.220 337 A C 1.733 179.191 177.584 -0.209 0.000 1.164 337 A CA 1.718 53.708 52.037 -0.078 0.000 0.643 337 A CB -0.972 17.964 19.000 -0.107 0.000 0.806 337 A HN 0.528 nan 8.150 nan 0.000 0.451 338 H N -1.136 117.941 119.070 0.012 0.000 2.517 338 H HA 0.420 4.974 4.556 -0.003 0.000 0.282 338 H C 0.191 175.521 175.328 0.004 0.000 1.023 338 H CA -0.308 55.744 56.048 0.006 0.000 1.169 338 H CB -0.094 29.668 29.762 -0.001 0.000 1.454 338 H HN 0.342 nan 8.280 nan 0.000 0.556 339 L N 0.531 121.799 121.223 0.074 0.000 2.472 339 L HA 0.051 4.394 4.340 0.006 0.000 0.260 339 L C 0.446 177.326 176.870 0.018 0.000 1.209 339 L CA -0.451 54.416 54.840 0.046 0.000 0.817 339 L CB 0.536 42.625 42.059 0.050 0.000 1.106 339 L HN 0.219 nan 8.230 nan 0.000 0.479 340 D N 0.680 121.078 120.400 -0.003 0.000 2.423 340 D HA -0.022 4.621 4.640 0.006 0.000 0.238 340 D C 0.804 177.094 176.300 -0.017 0.000 1.142 340 D CA 0.021 54.013 54.000 -0.013 0.000 0.884 340 D CB 0.989 41.771 40.800 -0.030 0.000 1.199 340 D HN 0.320 nan 8.370 nan 0.000 0.438 341 K N 0.935 121.327 120.400 -0.013 0.000 2.127 341 K HA -0.140 4.183 4.320 0.006 0.000 0.208 341 K C 1.826 178.417 176.600 -0.014 0.000 1.047 341 K CA 0.671 56.951 56.287 -0.012 0.000 0.927 341 K CB -0.340 32.151 32.500 -0.015 0.000 0.716 341 K HN 0.239 nan 8.250 nan 0.000 0.450 342 V N 0.727 120.626 119.914 -0.025 0.000 2.295 342 V HA -0.263 3.861 4.120 0.006 0.000 0.246 342 V C 1.952 178.019 176.094 -0.045 0.000 1.049 342 V CA 1.946 64.227 62.300 -0.032 0.000 1.024 342 V CB -0.381 31.418 31.823 -0.040 0.000 0.648 342 V HN 0.384 nan 8.190 nan 0.000 0.447 343 E N -0.037 120.109 120.200 -0.090 0.000 2.047 343 E HA -0.142 4.212 4.350 0.006 0.000 0.191 343 E C 2.256 178.861 176.600 0.009 0.000 0.987 343 E CA 1.059 57.360 56.400 -0.165 0.000 0.799 343 E CB -0.202 29.306 29.700 -0.320 0.000 0.752 343 E HN 0.471 nan 8.360 nan 0.000 0.449 344 L N 0.725 121.968 121.223 0.034 0.000 2.127 344 L HA -0.195 4.148 4.340 0.006 0.000 0.211 344 L C 2.594 179.534 176.870 0.115 0.000 1.089 344 L CA 0.853 55.746 54.840 0.088 0.000 0.757 344 L CB -0.217 41.877 42.059 0.057 0.000 0.899 344 L HN 0.040 nan 8.230 nan 0.000 0.434 345 R N -0.038 120.503 120.500 0.069 0.000 2.119 345 R HA -0.132 4.211 4.340 0.006 0.000 0.222 345 R C 2.208 178.570 176.300 0.103 0.000 1.088 345 R CA 1.191 57.331 56.100 0.066 0.000 0.984 345 R CB -0.428 29.877 30.300 0.008 0.000 0.884 345 R HN 0.270 nan 8.270 nan 0.000 0.447 346 Q N 0.423 120.278 119.800 0.092 0.000 2.123 346 Q HA -0.057 4.286 4.340 0.006 0.000 0.199 346 Q C 1.851 177.925 176.000 0.122 0.000 0.966 346 Q CA 1.434 57.298 55.803 0.102 0.000 0.845 346 Q CB -0.028 28.777 28.738 0.112 0.000 0.907 346 Q HN 0.475 nan 8.270 nan 0.000 0.439 347 L N -0.345 120.984 121.223 0.177 0.000 2.156 347 L HA -0.136 4.207 4.340 0.006 0.000 0.208 347 L C 2.498 179.497 176.870 0.215 0.000 1.095 347 L CA 1.148 56.108 54.840 0.200 0.000 0.770 347 L CB -0.538 41.690 42.059 0.282 0.000 0.914 347 L HN 0.342 nan 8.230 nan 0.000 0.439 348 H N 0.755 119.895 119.070 0.116 0.000 2.293 348 H HA -0.179 4.380 4.556 0.006 0.000 0.300 348 H C 2.302 177.672 175.328 0.071 0.000 1.082 348 H CA 1.911 58.018 56.048 0.099 0.000 1.308 348 H CB 0.214 30.013 29.762 0.062 0.000 1.375 348 H HN 0.065 nan 8.280 nan 0.000 0.495 349 K N -0.070 120.451 120.400 0.201 0.000 2.097 349 K HA -0.176 4.147 4.320 0.006 0.000 0.206 349 K C 2.438 179.021 176.600 -0.029 0.000 1.049 349 K CA 1.287 57.633 56.287 0.099 0.000 0.933 349 K CB -0.089 32.459 32.500 0.080 0.000 0.717 349 K HN 0.236 nan 8.250 nan 0.000 0.442 350 R N 0.087 120.523 120.500 -0.107 0.000 2.096 350 R HA -0.198 4.145 4.340 0.006 0.000 0.240 350 R C 1.427 177.454 176.300 -0.455 0.000 1.139 350 R CA 1.838 57.734 56.100 -0.340 0.000 0.952 350 R CB -0.155 29.820 30.300 -0.542 0.000 0.854 350 R HN 0.236 nan 8.270 nan 0.000 0.436 351 Y N -0.118 120.126 120.300 -0.093 0.000 2.478 351 Y HA 0.107 4.660 4.550 0.005 0.000 0.261 351 Y C 2.461 178.285 175.900 -0.126 0.000 1.127 351 Y CA 0.613 58.633 58.100 -0.134 0.000 1.288 351 Y CB 0.340 38.706 38.460 -0.157 0.000 1.084 351 Y HN 0.224 nan 8.280 nan 0.000 0.530 352 S N -0.715 114.968 115.700 -0.028 0.000 2.423 352 S HA -0.187 4.287 4.470 0.006 0.000 0.231 352 S C 2.114 176.719 174.600 0.008 0.000 1.014 352 S CA 1.005 59.173 58.200 -0.052 0.000 0.965 352 S CB -0.873 62.283 63.200 -0.072 0.000 0.785 352 S HN 0.463 nan 8.310 nan 0.000 0.495 353 S N 2.162 117.865 115.700 0.006 0.000 2.400 353 S HA -0.114 4.360 4.470 0.006 0.000 0.232 353 S C 1.852 176.483 174.600 0.051 0.000 1.025 353 S CA 1.247 59.458 58.200 0.019 0.000 0.993 353 S CB -1.004 62.194 63.200 -0.004 0.000 0.808 353 S HN 1.062 nan 8.310 nan 0.000 0.478 354 V N -1.262 118.693 119.914 0.069 0.000 3.612 354 V HA 0.523 4.646 4.120 0.006 0.000 0.268 354 V C 0.521 176.739 176.094 0.207 0.000 1.365 354 V CA 0.069 62.454 62.300 0.141 0.000 1.044 354 V CB -0.078 31.791 31.823 0.077 0.000 0.820 354 V HN 0.578 nan 8.190 nan 0.000 0.444 355 V N -1.892 118.101 119.914 0.130 0.000 2.823 355 V HA 0.583 4.706 4.120 0.006 0.000 0.312 355 V C 0.948 177.070 176.094 0.046 0.000 1.072 355 V CA -0.581 61.786 62.300 0.111 0.000 0.937 355 V CB 2.000 33.877 31.823 0.089 0.000 1.013 355 V HN 0.162 nan 8.190 nan 0.000 0.430 356 L N 0.529 121.777 121.223 0.042 0.000 2.109 356 L HA 0.165 4.508 4.340 0.006 0.000 0.207 356 L C 1.006 177.882 176.870 0.010 0.000 1.086 356 L CA 1.590 56.446 54.840 0.026 0.000 0.760 356 L CB 0.011 42.087 42.059 0.028 0.000 0.910 356 L HN 0.867 nan 8.230 nan 0.000 0.437 357 D N -0.837 119.562 120.400 -0.002 0.000 2.502 357 D HA 0.145 4.788 4.640 0.006 0.000 0.301 357 D C -1.610 174.662 176.300 -0.048 0.000 1.202 357 D CA -1.918 52.077 54.000 -0.008 0.000 0.878 357 D CB 0.764 41.572 40.800 0.014 0.000 1.062 357 D HN -0.072 nan 8.370 nan 0.000 0.499 358 P HA -0.099 nan 4.420 nan 0.000 0.218 358 P C 0.666 177.921 177.300 -0.075 0.000 1.148 358 P CA 0.808 63.829 63.100 -0.132 0.000 0.822 358 P CB 0.583 32.133 31.700 -0.250 0.000 0.784 359 D N -0.250 120.141 120.400 -0.015 0.000 2.219 359 D HA -0.051 4.593 4.640 0.006 0.000 0.205 359 D C 1.034 177.345 176.300 0.018 0.000 0.970 359 D CA 1.135 55.169 54.000 0.055 0.000 0.851 359 D CB -0.053 40.821 40.800 0.123 0.000 0.943 359 D HN 0.352 nan 8.370 nan 0.000 0.488 363 F N 1.905 121.776 119.950 -0.132 0.000 2.161 363 F HA -0.143 4.389 4.527 0.008 0.000 0.300 363 F C 1.816 177.507 175.800 -0.182 0.000 1.089 363 F CA 1.580 59.488 58.000 -0.155 0.000 1.282 363 F CB -0.023 38.928 39.000 -0.082 0.000 1.010 363 F HN 0.663 nan 8.300 nan 0.000 0.485 364 I N 0.385 120.861 120.570 -0.158 0.000 2.335 364 I HA -0.305 3.869 4.170 0.006 0.000 0.251 364 I C 1.912 177.822 176.117 -0.345 0.000 1.129 364 I CA 1.866 63.036 61.300 -0.217 0.000 1.402 364 I CB -0.548 37.418 38.000 -0.056 0.000 1.069 364 I HN 0.109 nan 8.210 nan 0.000 0.424 365 D N -0.208 120.009 120.400 -0.304 0.000 2.213 365 D HA -0.047 4.596 4.640 0.006 0.000 0.205 365 D C 2.256 178.245 176.300 -0.519 0.000 0.961 365 D CA 0.616 54.418 54.000 -0.330 0.000 0.853 365 D CB -0.080 40.614 40.800 -0.175 0.000 0.967 365 D HN 0.407 nan 8.370 nan 0.000 0.496 366 R N 0.470 120.627 120.500 -0.573 0.000 2.092 366 R HA 0.014 4.358 4.340 0.006 0.000 0.231 366 R C 2.533 178.499 176.300 -0.558 0.000 1.119 366 R CA 0.399 56.122 56.100 -0.630 0.000 0.970 366 R CB -0.295 29.643 30.300 -0.604 0.000 0.864 366 R HN 0.153 nan 8.270 nan 0.000 0.440 367 L N 0.115 120.918 121.223 -0.699 0.000 2.013 367 L HA -0.314 4.030 4.340 0.006 0.000 0.212 367 L C 2.853 179.374 176.870 -0.582 0.000 1.073 367 L CA 1.332 55.834 54.840 -0.564 0.000 0.753 367 L CB -0.514 41.278 42.059 -0.444 0.000 0.890 367 L HN 0.381 nan 8.230 nan 0.000 0.432 368 C N -0.457 118.296 119.300 -0.910 0.000 2.453 368 C HA -0.083 4.380 4.460 0.006 0.000 0.277 368 C C 3.117 177.876 174.990 -0.385 0.000 1.262 368 C CA 0.678 59.160 59.018 -0.893 0.000 1.718 368 C CB -0.789 26.424 27.740 -0.879 0.000 2.031 368 C HN 0.575 nan 8.230 nan 0.000 0.480 369 A N 0.497 122.982 122.820 -0.559 0.000 1.883 369 A HA -0.190 4.134 4.320 0.006 0.000 0.217 369 A C 1.859 179.299 177.584 -0.239 0.000 1.186 369 A CA 2.335 54.009 52.037 -0.604 0.000 0.624 369 A CB -0.827 17.625 19.000 -0.913 0.000 0.822 369 A HN 0.654 nan 8.150 nan 0.000 0.444 370 D N 0.088 120.366 120.400 -0.203 0.000 2.144 370 D HA -0.137 4.507 4.640 0.006 0.000 0.199 370 D C 2.417 178.724 176.300 0.012 0.000 0.984 370 D CA 1.767 55.722 54.000 -0.076 0.000 0.834 370 D CB -0.438 40.283 40.800 -0.132 0.000 0.955 370 D HN 0.596 nan 8.370 nan 0.000 0.465 371 S N -0.069 115.540 115.700 -0.153 0.000 2.442 371 S HA -0.104 4.370 4.470 0.006 0.000 0.236 371 S C 1.453 176.018 174.600 -0.058 0.000 1.007 371 S CA 0.679 58.726 58.200 -0.255 0.000 0.965 371 S CB 0.077 62.812 63.200 -0.774 0.000 0.773 371 S HN 0.052 nan 8.310 nan 0.000 0.504 372 R N 0.666 121.153 120.500 -0.022 0.000 2.700 372 R HA 0.375 4.718 4.340 0.006 0.000 0.399 372 R C -0.029 176.283 176.300 0.020 0.000 1.115 372 R CA 0.238 56.352 56.100 0.025 0.000 1.058 372 R CB -0.409 29.918 30.300 0.045 0.000 1.389 372 R HN 0.386 nan 8.270 nan 0.000 0.582 373 S N 1.499 117.214 115.700 0.026 0.000 3.631 373 S HA -0.176 4.297 4.470 0.006 0.000 0.366 373 S C 1.193 175.778 174.600 -0.025 0.000 0.993 373 S CA 0.666 58.879 58.200 0.021 0.000 1.167 373 S CB -1.134 62.081 63.200 0.025 0.000 0.909 373 S HN 0.487 nan 8.310 nan 0.000 0.478 374 I N -2.471 118.064 120.570 -0.058 0.000 4.588 374 I HA -0.391 3.782 4.170 0.006 0.000 0.053 374 I C 2.272 178.363 176.117 -0.044 0.000 0.617 374 I CA 2.367 63.614 61.300 -0.090 0.000 0.853 374 I CB -2.426 35.491 38.000 -0.138 0.000 0.779 374 I HN 0.593 nan 8.210 nan 0.000 0.163 375 G N 1.255 110.037 108.800 -0.031 0.000 2.469 375 G HA2 -0.119 3.845 3.960 0.006 0.000 0.220 375 G HA3 -0.119 3.845 3.960 0.006 0.000 0.220 375 G C 1.394 176.285 174.900 -0.016 0.000 1.136 375 G CA 1.242 46.331 45.100 -0.018 0.000 0.759 375 G HN 0.457 nan 8.290 nan 0.000 0.562 376 L N -0.271 120.950 121.223 -0.003 0.000 2.741 376 L HA 0.295 4.639 4.340 0.006 0.000 0.237 376 L C 1.847 178.722 176.870 0.007 0.000 1.178 376 L CA -0.562 54.277 54.840 -0.001 0.000 0.973 376 L CB -0.037 42.033 42.059 0.018 0.000 1.255 376 L HN 0.156 nan 8.230 nan 0.000 0.498 377 Y N 0.964 121.145 120.300 -0.199 0.000 2.193 377 Y HA -0.299 4.255 4.550 0.006 0.000 0.285 377 Y C 2.057 177.818 175.900 -0.232 0.000 1.166 377 Y CA 1.721 59.665 58.100 -0.260 0.000 1.181 377 Y CB -0.437 37.800 38.460 -0.371 0.000 0.976 377 Y HN 0.355 nan 8.280 nan 0.000 0.520 378 H N -1.287 117.666 119.070 -0.195 0.000 2.556 378 H HA 0.081 4.640 4.556 0.006 0.000 0.268 378 H C 0.910 176.078 175.328 -0.267 0.000 0.996 378 H CA 0.915 56.772 56.048 -0.319 0.000 1.157 378 H CB 0.006 29.617 29.762 -0.253 0.000 1.355 378 H HN 0.350 nan 8.280 nan 0.000 0.597 379 T N -2.563 111.926 114.554 -0.109 0.000 3.288 379 T HA 0.563 4.916 4.350 0.006 0.000 0.293 379 T C 0.686 175.419 174.700 0.055 0.000 1.008 379 T CA -0.275 61.764 62.100 -0.102 0.000 0.929 379 T CB 0.197 68.935 68.868 -0.216 0.000 1.152 379 T HN 0.272 nan 8.240 nan 0.000 0.517 380 A N 0.654 123.494 122.820 0.034 0.000 2.249 380 A HA 0.916 5.239 4.320 0.006 0.000 0.281 380 A C 0.963 178.629 177.584 0.135 0.000 1.127 380 A CA 0.071 52.166 52.037 0.096 0.000 0.833 380 A CB -0.370 18.693 19.000 0.105 0.000 1.140 380 A HN 1.709 nan 8.150 nan 0.000 0.502 381 G N -1.998 106.927 108.800 0.209 0.000 2.576 381 G HA2 0.356 4.320 3.960 0.006 0.000 0.686 381 G HA3 0.356 4.320 3.960 0.006 0.000 0.686 381 G C -0.864 174.171 174.900 0.226 0.000 1.242 381 G CA -0.278 44.977 45.100 0.259 0.000 0.819 381 G HN 1.675 nan 8.290 nan 0.000 0.655 382 L N 1.635 122.985 121.223 0.211 0.000 2.439 382 L HA 0.634 4.978 4.340 0.006 0.000 0.269 382 L C 1.607 178.554 176.870 0.128 0.000 1.179 382 L CA 0.733 55.661 54.840 0.146 0.000 0.828 382 L CB 1.081 43.197 42.059 0.095 0.000 1.106 382 L HN 1.689 nan 8.230 nan 0.000 0.467 383 S N 1.455 117.226 115.700 0.118 0.000 2.558 383 S HA -0.033 4.441 4.470 0.006 0.000 0.287 383 S C 1.352 176.009 174.600 0.095 0.000 1.321 383 S CA 0.153 58.419 58.200 0.110 0.000 1.048 383 S CB 0.318 63.589 63.200 0.118 0.000 0.844 383 S HN 0.907 nan 8.310 nan 0.000 0.512 384 T N -0.337 114.274 114.554 0.095 0.000 2.821 384 T HA 0.021 4.374 4.350 0.006 0.000 0.267 384 T C -1.085 173.671 174.700 0.093 0.000 1.046 384 T CA 1.018 63.171 62.100 0.089 0.000 1.139 384 T CB -1.849 67.073 68.868 0.090 0.000 0.871 384 T HN 0.551 nan 8.240 nan 0.000 0.454 385 P HA -0.045 nan 4.420 nan 0.000 0.216 385 P C 1.832 179.036 177.300 -0.160 0.000 1.150 385 P CA 1.203 64.416 63.100 0.189 0.000 0.837 385 P CB -0.160 31.760 31.700 0.367 0.000 0.786 386 Q N -0.717 119.049 119.800 -0.057 0.000 2.119 386 Q HA -0.178 4.165 4.340 0.006 0.000 0.201 386 Q C 2.333 178.174 176.000 -0.266 0.000 0.972 386 Q CA 1.245 56.942 55.803 -0.177 0.000 0.847 386 Q CB -0.402 28.365 28.738 0.047 0.000 0.903 386 Q HN 0.426 nan 8.270 nan 0.000 0.433 387 Q N -0.151 119.569 119.800 -0.134 0.000 2.119 387 Q HA -0.105 4.239 4.340 0.006 0.000 0.201 387 Q C 0.754 176.626 176.000 -0.213 0.000 0.972 387 Q CA 0.415 56.145 55.803 -0.122 0.000 0.847 387 Q CB 0.117 28.851 28.738 -0.006 0.000 0.903 387 Q HN 0.265 nan 8.270 nan 0.000 0.433 391 A N 1.730 124.265 122.820 -0.476 0.000 1.877 391 A HA -0.101 4.223 4.320 0.006 0.000 0.216 391 A C 2.149 179.454 177.584 -0.465 0.000 1.186 391 A CA 1.361 53.181 52.037 -0.362 0.000 0.620 391 A CB -0.662 18.151 19.000 -0.312 0.000 0.822 391 A HN 0.150 nan 8.150 nan 0.000 0.443 392 L N -2.061 118.779 121.223 -0.637 0.000 2.027 392 L HA -0.155 4.189 4.340 0.006 0.000 0.206 392 L C 2.501 179.120 176.870 -0.418 0.000 1.074 392 L CA 1.218 55.748 54.840 -0.517 0.000 0.745 392 L CB -0.646 41.071 42.059 -0.571 0.000 0.898 392 L HN 0.334 nan 8.230 nan 0.000 0.433 393 F N 0.205 119.784 119.950 -0.619 0.000 2.126 393 F HA -0.142 4.389 4.527 0.006 0.000 0.299 393 F C 2.049 177.473 175.800 -0.627 0.000 1.096 393 F CA 0.389 57.907 58.000 -0.802 0.000 1.255 393 F CB -0.922 37.211 39.000 -1.444 0.000 0.997 393 F HN -0.066 nan 8.300 nan 0.000 0.479 397 H N 1.706 120.901 119.070 0.209 0.000 2.307 397 H HA 0.402 4.962 4.556 0.006 0.000 0.303 397 H C 2.053 177.482 175.328 0.168 0.000 1.073 397 H CA 1.809 58.019 56.048 0.269 0.000 1.338 397 H CB -0.425 29.652 29.762 0.525 0.000 1.389 397 H HN 0.319 nan 8.280 nan 0.000 0.503 398 L N 0.018 121.298 121.223 0.095 0.000 2.079 398 L HA -0.195 4.149 4.340 0.006 0.000 0.210 398 L C 2.334 179.022 176.870 -0.303 0.000 1.081 398 L CA 1.054 55.819 54.840 -0.124 0.000 0.752 398 L CB -0.360 41.569 42.059 -0.217 0.000 0.896 398 L HN 0.362 nan 8.230 nan 0.000 0.433 399 L N -0.768 120.303 121.223 -0.253 0.000 2.291 399 L HA -0.086 4.258 4.340 0.006 0.000 0.214 399 L C 1.806 178.663 176.870 -0.022 0.000 1.120 399 L CA 1.470 56.233 54.840 -0.127 0.000 0.799 399 L CB -0.374 41.682 42.059 -0.005 0.000 0.925 399 L HN 0.465 nan 8.230 nan 0.000 0.446 400 T N -5.202 109.324 114.554 -0.046 0.000 3.209 400 T HA 0.128 4.481 4.350 0.006 0.000 0.295 400 T C 0.576 175.229 174.700 -0.079 0.000 0.977 400 T CA -0.122 61.964 62.100 -0.023 0.000 0.922 400 T CB -0.024 68.860 68.868 0.026 0.000 1.152 400 T HN 0.148 nan 8.240 nan 0.000 0.527 401 S N 2.097 117.679 115.700 -0.197 0.000 2.579 401 S HA 0.548 5.022 4.470 0.006 0.000 0.275 401 S C 0.371 174.926 174.600 -0.075 0.000 1.345 401 S CA -0.030 58.020 58.200 -0.250 0.000 1.031 401 S CB 0.762 63.689 63.200 -0.455 0.000 0.892 401 S HN 0.764 nan 8.310 nan 0.000 0.529 402 T N -1.728 112.808 114.554 -0.030 0.000 2.838 402 T HA 0.565 4.919 4.350 0.006 0.000 0.292 402 T C -0.153 174.560 174.700 0.022 0.000 1.113 402 T CA -0.729 61.373 62.100 0.003 0.000 1.008 402 T CB 0.613 69.485 68.868 0.006 0.000 1.259 402 T HN 0.831 nan 8.240 nan 0.000 0.520 403 N N -0.115 118.598 118.700 0.022 0.000 2.725 403 N HA -0.165 4.579 4.740 0.006 0.000 0.251 403 N C 1.127 176.659 175.510 0.036 0.000 1.031 403 N CA 2.267 55.333 53.050 0.027 0.000 0.720 403 N CB -1.404 37.099 38.487 0.027 0.000 0.930 403 N HN 1.926 nan 8.380 nan 0.000 0.543 404 G N -2.032 106.790 108.800 0.036 0.000 2.212 404 G HA2 -0.088 3.876 3.960 0.006 0.000 0.266 404 G HA3 -0.088 3.876 3.960 0.006 0.000 0.266 404 G C 1.453 176.389 174.900 0.059 0.000 0.978 404 G CA 1.006 46.133 45.100 0.045 0.000 0.632 404 G HN 1.809 nan 8.290 nan 0.000 0.537 405 G N -1.850 106.990 108.800 0.066 0.000 2.421 405 G HA2 -0.011 3.952 3.960 0.006 0.000 0.188 405 G HA3 -0.011 3.952 3.960 0.006 0.000 0.188 405 G C 1.256 176.277 174.900 0.202 0.000 1.001 405 G CA 1.096 46.265 45.100 0.116 0.000 0.693 405 G HN 1.279 nan 8.290 nan 0.000 0.479 406 S N 0.599 116.370 115.700 0.119 0.000 2.368 406 S HA 0.088 4.561 4.470 0.006 0.000 0.225 406 S C 0.801 175.477 174.600 0.127 0.000 1.030 406 S CA 1.604 59.864 58.200 0.100 0.000 0.999 406 S CB -0.055 63.186 63.200 0.069 0.000 0.844 406 S HN 0.636 nan 8.310 nan 0.000 0.459 407 D N 0.664 121.141 120.400 0.129 0.000 2.340 407 D HA 0.615 5.258 4.640 0.006 0.000 0.243 407 D C -0.662 175.719 176.300 0.135 0.000 0.988 407 D CA -0.540 53.520 54.000 0.101 0.000 0.959 407 D CB 1.461 42.283 40.800 0.036 0.000 1.226 407 D HN 0.273 nan 8.370 nan 0.000 0.509 408 D N -2.491 117.976 120.400 0.111 0.000 2.622 408 D HA 0.287 4.931 4.640 0.006 0.000 0.255 408 D C -2.572 173.769 176.300 0.068 0.000 1.246 408 D CA -1.342 52.715 54.000 0.096 0.000 0.795 408 D CB 1.280 42.188 40.800 0.180 0.000 1.369 408 D HN -0.063 nan 8.370 nan 0.000 0.425 409 P HA -0.128 nan 4.420 nan 0.000 0.216 409 P C 1.114 178.439 177.300 0.041 0.000 1.150 409 P CA 1.241 64.366 63.100 0.042 0.000 0.837 409 P CB -0.131 31.601 31.700 0.053 0.000 0.786 410 Y N 0.177 120.463 120.300 -0.022 0.000 2.200 410 Y HA -0.137 4.416 4.550 0.006 0.000 0.290 410 Y C 2.104 177.918 175.900 -0.143 0.000 1.137 410 Y CA 1.301 59.367 58.100 -0.058 0.000 1.163 410 Y CB -0.890 37.570 38.460 -0.001 0.000 0.988 410 Y HN -0.197 nan 8.280 nan 0.000 0.518 411 I N 0.239 120.711 120.570 -0.163 0.000 2.208 411 I HA -0.340 3.834 4.170 0.006 0.000 0.245 411 I C 1.826 177.744 176.117 -0.331 0.000 1.097 411 I CA 1.724 62.831 61.300 -0.321 0.000 1.363 411 I CB -0.494 37.417 38.000 -0.149 0.000 1.051 411 I HN 0.253 nan 8.210 nan 0.000 0.413 412 D N 1.042 121.323 120.400 -0.199 0.000 2.117 412 D HA -0.154 4.489 4.640 0.006 0.000 0.197 412 D C 2.207 178.372 176.300 -0.225 0.000 0.987 412 D CA 1.352 55.251 54.000 -0.168 0.000 0.829 412 D CB -0.279 40.464 40.800 -0.094 0.000 0.961 412 D HN 0.341 nan 8.370 nan 0.000 0.460 413 I N 1.144 121.551 120.570 -0.271 0.000 2.179 413 I HA -0.268 3.905 4.170 0.006 0.000 0.242 413 I C 2.473 178.320 176.117 -0.450 0.000 1.088 413 I CA 1.095 62.209 61.300 -0.310 0.000 1.357 413 I CB -0.212 37.617 38.000 -0.285 0.000 1.051 413 I HN -0.068 nan 8.210 nan 0.000 0.409 414 A N 0.888 123.318 122.820 -0.650 0.000 1.883 414 A HA -0.229 4.095 4.320 0.006 0.000 0.217 414 A C 2.389 179.726 177.584 -0.412 0.000 1.186 414 A CA 1.660 53.245 52.037 -0.754 0.000 0.624 414 A CB -0.613 17.850 19.000 -0.895 0.000 0.822 414 A HN 0.322 nan 8.150 nan 0.000 0.444 415 R N -0.330 119.994 120.500 -0.295 0.000 2.081 415 R HA -0.117 4.227 4.340 0.006 0.000 0.235 415 R C 2.215 178.434 176.300 -0.135 0.000 1.131 415 R CA 1.719 57.756 56.100 -0.105 0.000 0.960 415 R CB -0.292 29.949 30.300 -0.098 0.000 0.856 415 R HN 0.508 nan 8.270 nan 0.000 0.436 416 K N 0.360 120.646 120.400 -0.189 0.000 2.097 416 K HA -0.129 4.195 4.320 0.006 0.000 0.205 416 K C 2.021 178.494 176.600 -0.211 0.000 1.050 416 K CA 0.857 57.037 56.287 -0.178 0.000 0.938 416 K CB -0.147 32.258 32.500 -0.159 0.000 0.718 416 K HN 0.028 nan 8.250 nan 0.000 0.442 417 L N 1.007 122.059 121.223 -0.285 0.000 2.005 417 L HA -0.153 4.190 4.340 0.006 0.000 0.207 417 L C 2.132 178.816 176.870 -0.309 0.000 1.072 417 L CA 1.425 56.075 54.840 -0.317 0.000 0.744 417 L CB -0.417 41.362 42.059 -0.467 0.000 0.895 417 L HN 0.062 nan 8.230 nan 0.000 0.433 418 V N -3.999 115.723 119.914 -0.319 0.000 2.515 418 V HA -0.132 3.991 4.120 0.006 0.000 0.250 418 V C 2.246 178.207 176.094 -0.222 0.000 1.058 418 V CA 1.828 63.956 62.300 -0.287 0.000 1.064 418 V CB -1.140 30.508 31.823 -0.291 0.000 0.675 418 V HN 0.436 nan 8.190 nan 0.000 0.461 419 S N 0.370 115.941 115.700 -0.216 0.000 2.387 419 S HA -0.110 4.363 4.470 0.006 0.000 0.226 419 S C 1.908 176.376 174.600 -0.221 0.000 1.026 419 S CA 1.505 59.512 58.200 -0.322 0.000 0.972 419 S CB -0.272 62.727 63.200 -0.335 0.000 0.814 419 S HN 0.753 nan 8.310 nan 0.000 0.477 420 E N 1.995 122.082 120.200 -0.190 0.000 2.072 420 E HA -0.059 4.294 4.350 0.006 0.000 0.191 420 E C 2.072 178.578 176.600 -0.156 0.000 0.985 420 E CA 1.275 57.588 56.400 -0.145 0.000 0.801 420 E CB -0.140 29.481 29.700 -0.132 0.000 0.750 420 E HN 0.354 nan 8.360 nan 0.000 0.452 421 R N -1.059 119.278 120.500 -0.272 0.000 2.096 421 R HA -0.166 4.178 4.340 0.006 0.000 0.235 421 R C 2.358 178.433 176.300 -0.375 0.000 1.127 421 R CA 1.536 57.316 56.100 -0.533 0.000 0.968 421 R CB -0.574 29.144 30.300 -0.970 0.000 0.861 421 R HN 0.316 nan 8.270 nan 0.000 0.440 422 Y N 2.068 122.168 120.300 -0.333 0.000 2.133 422 Y HA -0.220 4.333 4.550 0.006 0.000 0.287 422 Y C 1.751 177.633 175.900 -0.030 0.000 1.134 422 Y CA 1.734 59.747 58.100 -0.145 0.000 1.133 422 Y CB -0.218 38.110 38.460 -0.220 0.000 0.987 422 Y HN -0.024 nan 8.280 nan 0.000 0.502 423 D N 0.001 120.452 120.400 0.085 0.000 2.123 423 D HA -0.209 4.434 4.640 0.006 0.000 0.196 423 D C 2.077 178.389 176.300 0.020 0.000 0.992 423 D CA 1.569 55.584 54.000 0.025 0.000 0.833 423 D CB -0.407 40.387 40.800 -0.009 0.000 0.954 423 D HN 0.391 nan 8.370 nan 0.000 0.455 424 Q N -0.032 119.775 119.800 0.012 0.000 2.030 424 Q HA -0.117 4.226 4.340 0.006 0.000 0.204 424 Q C 2.061 178.099 176.000 0.063 0.000 0.986 424 Q CA 0.849 56.676 55.803 0.039 0.000 0.843 424 Q CB -0.462 28.310 28.738 0.057 0.000 0.904 424 Q HN 0.251 nan 8.270 nan 0.000 0.420 425 L N -0.493 120.784 121.223 0.089 0.000 1.994 425 L HA -0.188 4.155 4.340 0.006 0.000 0.208 425 L C 1.843 178.676 176.870 -0.061 0.000 1.071 425 L CA 2.135 57.009 54.840 0.056 0.000 0.745 425 L CB -0.761 41.356 42.059 0.097 0.000 0.892 425 L HN 0.343 nan 8.230 nan 0.000 0.431 426 H N -0.428 118.545 119.070 -0.162 0.000 2.387 426 H HA -0.111 4.449 4.556 0.006 0.000 0.299 426 H C 1.852 177.132 175.328 -0.080 0.000 1.090 426 H CA 1.657 57.604 56.048 -0.168 0.000 1.332 426 H CB -0.224 29.357 29.762 -0.303 0.000 1.386 426 H HN 0.432 nan 8.280 nan 0.000 0.516 427 D N 0.464 120.897 120.400 0.055 0.000 2.149 427 D HA 0.026 4.670 4.640 0.006 0.000 0.201 427 D C 1.331 177.640 176.300 0.015 0.000 0.972 427 D CA 0.886 54.905 54.000 0.031 0.000 0.835 427 D CB -0.392 40.422 40.800 0.024 0.000 0.966 427 D HN 0.361 nan 8.370 nan 0.000 0.476 431 A N 1.220 124.042 122.820 0.003 0.000 2.303 431 A HA 0.832 5.155 4.320 0.006 0.000 0.317 431 A C -2.455 175.198 177.584 0.115 0.000 1.149 431 A CA -1.478 50.568 52.037 0.015 0.000 0.822 431 A CB 0.259 19.187 19.000 -0.119 0.000 1.131 431 A HN -0.032 nan 8.150 nan 0.000 0.493 432 P HA 0.207 nan 4.420 nan 0.000 0.267 432 P C -0.700 176.708 177.300 0.181 0.000 1.209 432 P CA 0.192 63.370 63.100 0.131 0.000 0.763 432 P CB 0.393 32.157 31.700 0.107 0.000 0.816 433 K N 2.089 122.565 120.400 0.126 0.000 2.130 433 K HA 0.291 4.615 4.320 0.006 0.000 0.268 433 K C -0.349 176.340 176.600 0.149 0.000 0.983 433 K CA -0.623 55.728 56.287 0.108 0.000 0.893 433 K CB 1.002 33.551 32.500 0.083 0.000 1.066 433 K HN 0.389 nan 8.250 nan 0.000 0.450 434 D N 2.539 123.066 120.400 0.212 0.000 2.427 434 D HA 0.073 4.717 4.640 0.006 0.000 0.226 434 D C -0.178 176.205 176.300 0.138 0.000 1.076 434 D CA -0.196 53.891 54.000 0.144 0.000 0.849 434 D CB 1.000 41.874 40.800 0.123 0.000 1.052 434 D HN 0.329 nan 8.370 nan 0.000 0.515 435 E N 2.225 122.482 120.200 0.095 0.000 2.501 435 E HA 0.101 4.454 4.350 0.006 0.000 0.200 435 E C 0.170 176.798 176.600 0.047 0.000 1.016 435 E CA -0.044 56.409 56.400 0.088 0.000 0.921 435 E CB 0.442 30.166 29.700 0.040 0.000 1.034 435 E HN 0.442 nan 8.360 nan 0.000 0.468 436 T N 1.331 115.893 114.554 0.014 0.000 2.795 436 T HA -0.012 4.341 4.350 0.006 0.000 0.314 436 T C 0.745 175.426 174.700 -0.030 0.000 1.069 436 T CA 0.024 62.115 62.100 -0.015 0.000 1.071 436 T CB 0.579 69.434 68.868 -0.022 0.000 0.988 436 T HN -0.085 nan 8.240 nan 0.000 0.543 437 D N 0.412 120.798 120.400 -0.024 0.000 2.378 437 D HA 0.011 4.655 4.640 0.006 0.000 0.227 437 D C 1.862 178.146 176.300 -0.025 0.000 1.012 437 D CA 0.654 54.643 54.000 -0.018 0.000 0.905 437 D CB -0.031 40.767 40.800 -0.004 0.000 0.895 437 D HN 0.574 nan 8.370 nan 0.000 0.532 438 T N -1.239 113.290 114.554 -0.042 0.000 3.060 438 T HA 0.007 4.360 4.350 0.006 0.000 0.249 438 T C 0.515 175.155 174.700 -0.100 0.000 1.079 438 T CA -0.318 61.764 62.100 -0.029 0.000 1.013 438 T CB -0.045 68.825 68.868 0.004 0.000 0.975 438 T HN -0.091 nan 8.240 nan 0.000 0.518 439 N N 1.492 120.054 118.700 -0.229 0.000 2.426 439 N HA 0.130 4.874 4.740 0.006 0.000 0.275 439 N C 1.327 176.475 175.510 -0.603 0.000 1.019 439 N CA 0.225 53.004 53.050 -0.453 0.000 0.941 439 N CB 1.880 39.967 38.487 -0.666 0.000 1.123 439 N HN 0.341 nan 8.380 nan 0.000 0.486 440 T N 0.343 114.666 114.554 -0.385 0.000 3.023 440 T HA -0.045 4.309 4.350 0.006 0.000 0.266 440 T C 0.336 174.897 174.700 -0.232 0.000 1.093 440 T CA 0.955 62.932 62.100 -0.205 0.000 1.129 440 T CB -0.420 68.377 68.868 -0.118 0.000 0.899 440 T HN 0.827 nan 8.240 nan 0.000 0.491 441 H N -2.030 116.892 119.070 -0.247 0.000 2.921 441 H HA -0.213 4.346 4.556 0.006 0.000 0.281 441 H C 0.537 175.734 175.328 -0.219 0.000 1.165 441 H CA 0.892 56.721 56.048 -0.366 0.000 1.151 441 H CB -2.385 27.035 29.762 -0.570 0.000 1.311 441 H HN 0.505 nan 8.280 nan 0.000 0.361 442 Y N -0.357 119.750 120.300 -0.321 0.000 2.286 442 Y HA 0.052 4.606 4.550 0.006 0.000 0.293 442 Y C 0.426 175.961 175.900 -0.609 0.000 1.124 442 Y CA 1.004 58.762 58.100 -0.569 0.000 1.178 442 Y CB 0.510 38.431 38.460 -0.900 0.000 1.010 442 Y HN 0.191 nan 8.280 nan 0.000 0.536 443 Y N -1.269 119.098 120.300 0.111 0.000 2.570 443 Y HA 0.496 5.049 4.550 0.006 0.000 0.345 443 Y C -0.240 175.789 175.900 0.216 0.000 1.014 443 Y CA -1.351 56.845 58.100 0.161 0.000 1.063 443 Y CB 1.798 40.340 38.460 0.136 0.000 1.272 443 Y HN -0.257 nan 8.280 nan 0.000 0.477 444 S N 1.634 117.578 115.700 0.406 0.000 2.526 444 S HA 0.798 5.272 4.470 0.006 0.000 0.293 444 S C -1.410 173.324 174.600 0.223 0.000 1.092 444 S CA -0.913 57.501 58.200 0.357 0.000 0.980 444 S CB 1.543 64.995 63.200 0.420 0.000 1.048 444 S HN 0.558 nan 8.310 nan 0.000 0.483 445 L N 2.809 124.140 121.223 0.180 0.000 2.345 445 L HA 0.564 4.907 4.340 0.006 0.000 0.274 445 L C -1.112 175.793 176.870 0.058 0.000 0.999 445 L CA -0.467 54.425 54.840 0.087 0.000 0.849 445 L CB 1.029 43.131 42.059 0.071 0.000 1.220 445 L HN 0.623 nan 8.230 nan 0.000 0.422 446 I N 2.150 122.710 120.570 -0.016 0.000 2.404 446 I HA 0.231 4.405 4.170 0.006 0.000 0.293 446 I C -0.282 175.789 176.117 -0.076 0.000 0.992 446 I CA -0.562 60.706 61.300 -0.053 0.000 1.149 446 I CB 2.149 40.068 38.000 -0.136 0.000 1.315 446 I HN 0.451 nan 8.210 nan 0.000 0.446 447 D N 6.859 127.225 120.400 -0.056 0.000 2.402 447 D HA 0.147 4.790 4.640 0.006 0.000 0.235 447 D C 0.991 177.239 176.300 -0.087 0.000 1.226 447 D CA -0.142 53.806 54.000 -0.086 0.000 0.918 447 D CB 0.820 41.599 40.800 -0.034 0.000 1.043 447 D HN 0.294 nan 8.370 nan 0.000 0.506 448 I N 3.795 124.260 120.570 -0.175 0.000 2.546 448 I HA -0.225 3.948 4.170 0.006 0.000 0.255 448 I C 1.438 177.548 176.117 -0.011 0.000 1.163 448 I CA 0.655 61.879 61.300 -0.126 0.000 1.457 448 I CB -0.804 37.043 38.000 -0.256 0.000 1.092 448 I HN 0.464 nan 8.210 nan 0.000 0.434 449 Y N 0.909 121.093 120.300 -0.193 0.000 2.200 449 Y HA -0.087 4.466 4.550 0.006 0.000 0.290 449 Y C 2.785 178.633 175.900 -0.086 0.000 1.137 449 Y CA 0.817 58.804 58.100 -0.187 0.000 1.163 449 Y CB -0.981 37.349 38.460 -0.216 0.000 0.988 449 Y HN 0.138 nan 8.280 nan 0.000 0.518 450 R N -0.364 120.197 120.500 0.103 0.000 2.115 450 R HA -0.125 4.218 4.340 0.006 0.000 0.230 450 R C 2.043 178.383 176.300 0.068 0.000 1.111 450 R CA 0.731 56.871 56.100 0.067 0.000 0.976 450 R CB -0.363 29.964 30.300 0.045 0.000 0.870 450 R HN 0.233 nan 8.270 nan 0.000 0.445 451 L N 0.231 121.496 121.223 0.070 0.000 2.072 451 L HA 0.004 4.348 4.340 0.006 0.000 0.205 451 L C 2.232 179.184 176.870 0.136 0.000 1.079 451 L CA 1.844 56.730 54.840 0.077 0.000 0.752 451 L CB -0.528 41.570 42.059 0.064 0.000 0.906 451 L HN 0.153 nan 8.230 nan 0.000 0.436 452 A N -1.238 121.708 122.820 0.209 0.000 1.972 452 A HA -0.237 4.087 4.320 0.006 0.000 0.219 452 A C 2.307 180.126 177.584 0.392 0.000 1.169 452 A CA 1.721 53.998 52.037 0.401 0.000 0.635 452 A CB -0.534 18.682 19.000 0.361 0.000 0.810 452 A HN 0.560 nan 8.150 nan 0.000 0.446 453 E N -0.103 120.216 120.200 0.198 0.000 2.072 453 E HA -0.180 4.173 4.350 0.006 0.000 0.190 453 E C 2.071 178.732 176.600 0.100 0.000 0.982 453 E CA 1.155 57.641 56.400 0.144 0.000 0.803 453 E CB -0.149 29.594 29.700 0.071 0.000 0.755 453 E HN 0.600 nan 8.360 nan 0.000 0.453 454 K N 0.573 121.010 120.400 0.061 0.000 2.057 454 K HA -0.149 4.175 4.320 0.006 0.000 0.207 454 K C 2.101 178.664 176.600 -0.062 0.000 1.049 454 K CA 1.534 57.826 56.287 0.008 0.000 0.931 454 K CB -0.087 32.416 32.500 0.005 0.000 0.714 454 K HN 0.191 nan 8.250 nan 0.000 0.440 455 I N -0.648 119.846 120.570 -0.127 0.000 2.333 455 I HA -0.190 3.983 4.170 0.006 0.000 0.246 455 I C 1.326 177.064 176.117 -0.631 0.000 1.106 455 I CA 1.013 62.047 61.300 -0.443 0.000 1.411 455 I CB -0.008 37.566 38.000 -0.709 0.000 1.082 455 I HN 0.138 nan 8.210 nan 0.000 0.420 456 Y N 0.328 120.591 120.300 -0.061 0.000 2.430 456 Y HA 0.491 5.045 4.550 0.006 0.000 0.254 456 Y C 1.086 177.029 175.900 0.071 0.000 1.088 456 Y CA 0.146 58.165 58.100 -0.135 0.000 1.267 456 Y CB 0.480 38.720 38.460 -0.366 0.000 1.204 456 Y HN 0.125 nan 8.280 nan 0.000 0.515 457 G N 0.436 109.374 108.800 0.229 0.000 2.570 457 G HA2 -0.154 3.810 3.960 0.006 0.000 0.686 457 G HA3 -0.154 3.810 3.960 0.006 0.000 0.686 457 G C 0.259 175.266 174.900 0.178 0.000 1.257 457 G CA -0.575 44.634 45.100 0.182 0.000 0.846 457 G HN -0.118 nan 8.290 nan 0.000 0.627 458 K N 0.190 120.656 120.400 0.111 0.000 2.074 458 K HA -0.141 4.182 4.320 0.006 0.000 0.209 458 K C 2.295 178.928 176.600 0.054 0.000 1.048 458 K CA 2.246 58.571 56.287 0.063 0.000 0.926 458 K CB -0.223 32.308 32.500 0.051 0.000 0.713 458 K HN 0.740 nan 8.250 nan 0.000 0.444 459 E N -0.316 119.953 120.200 0.116 0.000 2.051 459 E HA -0.184 4.170 4.350 0.006 0.000 0.192 459 E C 1.932 178.536 176.600 0.007 0.000 0.991 459 E CA 0.972 57.455 56.400 0.137 0.000 0.799 459 E CB -0.267 29.597 29.700 0.274 0.000 0.748 459 E HN 0.201 nan 8.360 nan 0.000 0.449 460 F N 2.203 122.023 119.950 -0.217 0.000 2.102 460 F HA -0.139 4.392 4.527 0.006 0.000 0.298 460 F C 2.415 178.046 175.800 -0.283 0.000 1.105 460 F CA 1.495 59.151 58.000 -0.572 0.000 1.239 460 F CB -0.193 38.651 39.000 -0.260 0.000 0.991 460 F HN -0.211 nan 8.300 nan 0.000 0.474 461 R N 0.428 120.747 120.500 -0.301 0.000 2.097 461 R HA -0.217 4.126 4.340 0.006 0.000 0.236 461 R C 1.956 177.980 176.300 -0.460 0.000 1.135 461 R CA 2.388 58.248 56.100 -0.400 0.000 0.934 461 R CB -0.746 29.447 30.300 -0.178 0.000 0.846 461 R HN 0.260 nan 8.270 nan 0.000 0.431 462 D N -0.580 119.656 120.400 -0.273 0.000 2.104 462 D HA -0.213 4.431 4.640 0.006 0.000 0.194 462 D C 1.645 177.809 176.300 -0.227 0.000 0.994 462 D CA 1.333 55.201 54.000 -0.220 0.000 0.830 462 D CB -0.601 40.144 40.800 -0.092 0.000 0.959 462 D HN 0.359 nan 8.370 nan 0.000 0.452 463 Y N 1.058 121.161 120.300 -0.330 0.000 2.165 463 Y HA -0.202 4.352 4.550 0.006 0.000 0.286 463 Y C 2.135 177.812 175.900 -0.371 0.000 1.155 463 Y CA 1.094 59.031 58.100 -0.271 0.000 1.164 463 Y CB -0.359 37.942 38.460 -0.265 0.000 0.978 463 Y HN -0.055 nan 8.280 nan 0.000 0.513 464 L N -0.130 120.801 121.223 -0.487 0.000 2.056 464 L HA -0.153 4.191 4.340 0.006 0.000 0.207 464 L C 2.284 178.819 176.870 -0.558 0.000 1.078 464 L CA 2.550 57.042 54.840 -0.579 0.000 0.749 464 L CB -1.234 40.282 42.059 -0.905 0.000 0.901 464 L HN 0.276 nan 8.230 nan 0.000 0.433 465 T N 0.181 114.295 114.554 -0.732 0.000 2.720 465 T HA -0.155 4.199 4.350 0.006 0.000 0.268 465 T C 1.677 176.173 174.700 -0.340 0.000 1.037 465 T CA 1.705 63.375 62.100 -0.716 0.000 1.144 465 T CB -0.330 68.166 68.868 -0.619 0.000 0.864 465 T HN 0.389 nan 8.240 nan 0.000 0.444 466 N N 1.569 120.082 118.700 -0.311 0.000 2.216 466 N HA 0.003 4.747 4.740 0.006 0.000 0.183 466 N C 1.043 176.415 175.510 -0.231 0.000 1.017 466 N CA 0.867 53.779 53.050 -0.231 0.000 0.861 466 N CB -0.314 38.043 38.487 -0.218 0.000 0.986 466 N HN 0.547 nan 8.380 nan 0.000 0.428 467 N N -0.691 117.815 118.700 -0.324 0.000 2.238 467 N HA 0.101 4.845 4.740 0.006 0.000 0.222 467 N C -0.862 174.560 175.510 -0.147 0.000 1.133 467 N CA -0.296 52.583 53.050 -0.285 0.000 0.854 467 N CB 0.291 38.460 38.487 -0.530 0.000 1.041 467 N HN 0.022 nan 8.380 nan 0.000 0.510 468 F N 2.180 121.980 119.950 -0.249 0.000 2.411 468 F HA 0.274 4.804 4.527 0.006 0.000 0.355 468 F C 0.127 175.841 175.800 -0.145 0.000 1.117 468 F CA -0.920 56.957 58.000 -0.206 0.000 1.139 468 F CB 0.757 39.659 39.000 -0.163 0.000 1.120 468 F HN -0.078 nan 8.300 nan 0.000 0.493 469 E N 4.432 124.257 120.200 -0.624 0.000 2.145 469 E HA 0.218 4.572 4.350 0.006 0.000 0.270 469 E C 0.302 176.501 176.600 -0.669 0.000 0.906 469 E CA -0.259 55.874 56.400 -0.444 0.000 0.761 469 E CB 1.482 31.053 29.700 -0.215 0.000 1.116 469 E HN 0.771 nan 8.360 nan 0.000 0.408 470 Q N 2.412 121.913 119.800 -0.498 0.000 2.124 470 Q HA -0.119 4.224 4.340 0.006 0.000 0.202 470 Q C 1.590 177.592 176.000 0.004 0.000 0.977 470 Q CA 1.661 57.199 55.803 -0.442 0.000 0.850 470 Q CB 0.051 28.417 28.738 -0.619 0.000 0.901 470 Q HN 0.514 nan 8.270 nan 0.000 0.429 471 V N 1.160 121.064 119.914 -0.016 0.000 2.358 471 V HA -0.255 3.869 4.120 0.006 0.000 0.246 471 V C 1.870 178.008 176.094 0.074 0.000 1.047 471 V CA 2.029 64.367 62.300 0.063 0.000 1.035 471 V CB -0.582 31.254 31.823 0.022 0.000 0.658 471 V HN 0.387 nan 8.190 nan 0.000 0.452 472 D N -0.313 120.098 120.400 0.019 0.000 2.104 472 D HA -0.247 4.396 4.640 0.006 0.000 0.194 472 D C 1.943 178.315 176.300 0.120 0.000 0.994 472 D CA 1.486 55.511 54.000 0.043 0.000 0.830 472 D CB -0.239 40.573 40.800 0.021 0.000 0.959 472 D HN 0.348 nan 8.370 nan 0.000 0.452 473 F N 0.688 120.645 119.950 0.011 0.000 2.069 473 F HA -0.132 4.399 4.527 0.006 0.000 0.298 473 F C 2.059 177.979 175.800 0.200 0.000 1.113 473 F CA 1.462 59.573 58.000 0.184 0.000 1.214 473 F CB -0.274 38.889 39.000 0.272 0.000 0.978 473 F HN 0.006 nan 8.300 nan 0.000 0.474 474 L N -0.406 121.033 121.223 0.361 0.000 2.201 474 L HA -0.193 4.151 4.340 0.006 0.000 0.212 474 L C 2.295 179.206 176.870 0.069 0.000 1.105 474 L CA 0.708 55.681 54.840 0.221 0.000 0.775 474 L CB -0.587 41.651 42.059 0.298 0.000 0.913 474 L HN 0.255 nan 8.230 nan 0.000 0.440 475 L N -0.638 120.618 121.223 0.054 0.000 2.179 475 L HA -0.117 4.227 4.340 0.006 0.000 0.208 475 L C 2.471 179.324 176.870 -0.030 0.000 1.096 475 L CA 0.945 55.793 54.840 0.014 0.000 0.779 475 L CB -0.280 41.790 42.059 0.019 0.000 0.922 475 L HN 0.196 nan 8.230 nan 0.000 0.443 476 K N -0.042 120.321 120.400 -0.061 0.000 2.103 476 K HA -0.165 4.159 4.320 0.006 0.000 0.204 476 K C 2.010 178.524 176.600 -0.143 0.000 1.052 476 K CA 0.949 57.169 56.287 -0.110 0.000 0.945 476 K CB -0.064 32.346 32.500 -0.149 0.000 0.722 476 K HN 0.064 nan 8.250 nan 0.000 0.443 477 L N 1.014 122.123 121.223 -0.190 0.000 2.027 477 L HA -0.115 4.229 4.340 0.006 0.000 0.206 477 L C 2.212 179.023 176.870 -0.098 0.000 1.074 477 L CA 1.696 56.428 54.840 -0.179 0.000 0.745 477 L CB -0.571 41.363 42.059 -0.209 0.000 0.898 477 L HN 0.106 nan 8.230 nan 0.000 0.433 478 A N -0.868 121.913 122.820 -0.064 0.000 1.908 478 A HA -0.311 4.013 4.320 0.006 0.000 0.218 478 A C 2.326 179.883 177.584 -0.045 0.000 1.181 478 A CA 2.055 54.067 52.037 -0.042 0.000 0.627 478 A CB -0.789 18.200 19.000 -0.019 0.000 0.818 478 A HN 0.621 nan 8.150 nan 0.000 0.445 479 E N -0.215 119.956 120.200 -0.049 0.000 2.106 479 E HA -0.188 4.166 4.350 0.006 0.000 0.192 479 E C 1.894 178.466 176.600 -0.048 0.000 0.984 479 E CA 1.242 57.615 56.400 -0.044 0.000 0.806 479 E CB -0.100 29.573 29.700 -0.046 0.000 0.750 479 E HN 0.614 nan 8.360 nan 0.000 0.458 480 K N 0.043 120.407 120.400 -0.061 0.000 2.209 480 K HA -0.074 4.250 4.320 0.006 0.000 0.204 480 K C 1.161 177.732 176.600 -0.049 0.000 1.048 480 K CA 0.929 57.181 56.287 -0.057 0.000 0.940 480 K CB 0.061 32.519 32.500 -0.070 0.000 0.729 480 K HN 0.126 nan 8.250 nan 0.000 0.451 481 N N -0.386 118.284 118.700 -0.051 0.000 2.203 481 N HA 0.032 4.775 4.740 0.006 0.000 0.207 481 N C 0.427 175.914 175.510 -0.038 0.000 1.130 481 N CA 0.620 53.641 53.050 -0.048 0.000 0.861 481 N CB 1.442 39.894 38.487 -0.058 0.000 1.005 481 N HN 0.257 nan 8.380 nan 0.000 0.507 482 G N 1.289 110.069 108.800 -0.034 0.000 2.225 482 G HA2 -0.269 3.694 3.960 0.006 0.000 0.267 482 G HA3 -0.269 3.694 3.960 0.006 0.000 0.267 482 G C 0.236 175.121 174.900 -0.024 0.000 1.024 482 G CA 0.992 46.077 45.100 -0.026 0.000 0.784 482 G HN 0.333 nan 8.290 nan 0.000 0.507 483 V N -4.117 115.781 119.914 -0.026 0.000 3.103 483 V HA 0.808 4.931 4.120 0.006 0.000 0.318 483 V C 1.270 177.354 176.094 -0.016 0.000 1.114 483 V CA -0.189 62.098 62.300 -0.021 0.000 1.020 483 V CB 1.605 33.412 31.823 -0.026 0.000 1.085 483 V HN 0.234 nan 8.190 nan 0.000 0.446 484 V N 0.834 120.743 119.914 -0.009 0.000 2.323 484 V HA 0.154 4.278 4.120 0.006 0.000 0.244 484 V C 0.530 176.626 176.094 0.004 0.000 1.041 484 V CA 1.763 64.061 62.300 -0.002 0.000 1.025 484 V CB -0.209 31.615 31.823 0.002 0.000 0.656 484 V HN 0.730 nan 8.190 nan 0.000 0.451 485 L N -1.043 120.183 121.223 0.005 0.000 2.513 485 L HA 0.500 4.844 4.340 0.006 0.000 0.261 485 L C -0.857 176.015 176.870 0.003 0.000 0.945 485 L CA -0.240 54.610 54.840 0.016 0.000 0.848 485 L CB 2.118 44.199 42.059 0.037 0.000 1.334 485 L HN -0.139 nan 8.230 nan 0.000 0.407 486 V N 3.426 123.337 119.914 -0.004 0.000 2.470 486 V HA 0.183 4.306 4.120 0.006 0.000 0.276 486 V C -0.119 175.956 176.094 -0.033 0.000 1.040 486 V CA -0.302 61.976 62.300 -0.037 0.000 1.008 486 V CB 0.998 32.783 31.823 -0.064 0.000 0.990 486 V HN 0.740 nan 8.190 nan 0.000 0.477 487 D N 4.046 124.415 120.400 -0.053 0.000 2.348 487 D HA 0.457 5.101 4.640 0.006 0.000 0.253 487 D C 0.975 177.159 176.300 -0.193 0.000 1.161 487 D CA 1.358 55.323 54.000 -0.058 0.000 0.876 487 D CB 1.016 41.793 40.800 -0.038 0.000 1.160 487 D HN 0.854 nan 8.370 nan 0.000 0.459 488 G N 2.095 110.676 108.800 -0.364 0.000 2.179 488 G HA2 -0.149 3.815 3.960 0.006 0.000 0.220 488 G HA3 -0.149 3.815 3.960 0.006 0.000 0.220 488 G C -0.214 174.199 174.900 -0.812 0.000 0.990 488 G CA 0.119 44.654 45.100 -0.942 0.000 0.646 488 G HN 0.589 nan 8.290 nan 0.000 0.517 489 V N 0.151 119.920 119.914 -0.241 0.000 2.531 489 V HA 0.935 5.059 4.120 0.006 0.000 0.301 489 V C 0.684 176.926 176.094 0.246 0.000 1.034 489 V CA 0.289 62.600 62.300 0.019 0.000 0.865 489 V CB 1.264 33.071 31.823 -0.026 0.000 0.995 489 V HN 1.158 nan 8.190 nan 0.000 0.424 490 G N 2.851 111.795 108.800 0.240 0.000 2.793 490 G HA2 0.736 4.700 3.960 0.006 0.000 0.248 490 G HA3 0.736 4.700 3.960 0.006 0.000 0.248 490 G C -1.912 172.815 174.900 -0.289 0.000 1.198 490 G CA -0.442 44.733 45.100 0.124 0.000 0.865 490 G HN 0.345 nan 8.290 nan 0.000 0.534 491 F N -0.137 119.859 119.950 0.076 0.000 2.588 491 F HA 0.691 5.221 4.527 0.006 0.000 0.314 491 F C 0.888 176.661 175.800 -0.044 0.000 1.069 491 F CA -0.108 57.897 58.000 0.008 0.000 0.931 491 F CB 2.305 41.303 39.000 -0.004 0.000 1.260 491 F HN 0.712 nan 8.300 nan 0.000 0.465 492 G N 0.095 108.967 108.800 0.120 0.000 2.532 492 G HA2 0.475 4.439 3.960 0.006 0.000 0.291 492 G HA3 0.475 4.439 3.960 0.006 0.000 0.291 492 G C 0.699 175.616 174.900 0.028 0.000 1.349 492 G CA -0.188 44.929 45.100 0.028 0.000 1.038 492 G HN 0.856 nan 8.290 nan 0.000 0.518 493 A N -0.787 122.033 122.820 -0.001 0.000 1.933 493 A HA 0.068 4.391 4.320 0.006 0.000 0.218 493 A C 1.488 179.069 177.584 -0.004 0.000 1.175 493 A CA 1.123 53.160 52.037 -0.000 0.000 0.628 493 A CB -0.347 18.655 19.000 0.005 0.000 0.814 493 A HN 0.540 nan 8.150 nan 0.000 0.444 494 K N 0.268 120.662 120.400 -0.010 0.000 2.168 494 K HA 0.355 4.678 4.320 0.006 0.000 0.258 494 K C -2.715 173.845 176.600 -0.068 0.000 1.010 494 K CA -1.876 54.394 56.287 -0.030 0.000 0.929 494 K CB 0.085 32.566 32.500 -0.032 0.000 0.998 494 K HN 0.074 nan 8.250 nan 0.000 0.479 495 P HA 0.066 nan 4.420 nan 0.000 0.276 495 P C 0.250 177.259 177.300 -0.484 0.000 1.230 495 P CA 0.114 63.119 63.100 -0.159 0.000 0.776 495 P CB 0.821 32.531 31.700 0.016 0.000 0.888 496 G N 1.588 109.831 108.800 -0.928 0.000 2.153 496 G HA2 -0.286 3.678 3.960 0.006 0.000 0.252 496 G HA3 -0.286 3.678 3.960 0.006 0.000 0.252 496 G C 0.071 174.570 174.900 -0.667 0.000 0.994 496 G CA 0.026 44.152 45.100 -1.622 0.000 0.698 496 G HN 0.668 nan 8.290 nan 0.000 0.521 497 E N 0.091 120.133 120.200 -0.263 0.000 2.035 497 E HA 0.516 4.869 4.350 0.006 0.000 0.271 497 E C 0.212 176.809 176.600 -0.004 0.000 0.953 497 E CA -1.006 55.331 56.400 -0.106 0.000 0.777 497 E CB 0.310 29.973 29.700 -0.062 0.000 1.104 497 E HN 0.245 nan 8.360 nan 0.000 0.408 498 L N 4.602 125.740 121.223 -0.143 0.000 2.416 498 L HA 0.241 4.584 4.340 0.006 0.000 0.272 498 L C -0.298 176.476 176.870 -0.160 0.000 1.161 498 L CA 0.413 55.046 54.840 -0.346 0.000 0.845 498 L CB 0.675 42.551 42.059 -0.306 0.000 1.119 498 L HN 0.509 nan 8.230 nan 0.000 0.464 499 R N 4.219 124.635 120.500 -0.140 0.000 2.393 499 R HA 0.702 5.045 4.340 0.006 0.000 0.315 499 R C -1.898 174.559 176.300 0.262 0.000 0.952 499 R CA -0.583 55.567 56.100 0.084 0.000 0.842 499 R CB 1.218 31.558 30.300 0.067 0.000 1.163 499 R HN 0.556 nan 8.270 nan 0.000 0.450 500 V N 2.581 122.665 119.914 0.284 0.000 2.656 500 V HA 0.353 4.476 4.120 0.006 0.000 0.307 500 V C -0.356 175.921 176.094 0.305 0.000 1.051 500 V CA -0.832 61.596 62.300 0.215 0.000 0.893 500 V CB 1.956 33.848 31.823 0.116 0.000 0.999 500 V HN 0.784 nan 8.190 nan 0.000 0.426 501 S N 2.198 117.931 115.700 0.054 0.000 2.457 501 S HA 0.340 4.813 4.470 0.006 0.000 0.289 501 S C 0.409 175.020 174.600 0.017 0.000 1.163 501 S CA -0.422 57.795 58.200 0.028 0.000 1.078 501 S CB 1.247 64.354 63.200 -0.154 0.000 0.987 501 S HN 0.741 nan 8.310 nan 0.000 0.482 502 Q N 3.375 123.078 119.800 -0.162 0.000 2.322 502 Q HA 0.382 4.725 4.340 0.006 0.000 0.203 502 Q C 1.396 177.241 176.000 -0.257 0.000 0.923 502 Q CA 0.459 56.095 55.803 -0.279 0.000 0.949 502 Q CB 0.301 28.800 28.738 -0.399 0.000 1.039 502 Q HN 0.766 nan 8.270 nan 0.000 0.496 503 A N -0.333 122.308 122.820 -0.297 0.000 2.063 503 A HA 0.040 4.363 4.320 0.006 0.000 0.211 503 A C 1.378 178.947 177.584 -0.025 0.000 1.177 503 A CA 0.587 52.517 52.037 -0.178 0.000 0.759 503 A CB 0.193 18.917 19.000 -0.459 0.000 0.857 503 A HN 0.258 nan 8.150 nan 0.000 0.468 504 N N -0.510 118.185 118.700 -0.007 0.000 2.368 504 N HA 0.203 4.947 4.740 0.006 0.000 0.176 504 N C 0.274 175.786 175.510 0.002 0.000 1.021 504 N CA 0.520 53.551 53.050 -0.032 0.000 0.888 504 N CB 0.013 38.425 38.487 -0.124 0.000 0.995 504 N HN 0.383 nan 8.380 nan 0.000 0.437 505 L N 0.462 121.724 121.223 0.065 0.000 2.332 505 L HA 0.507 4.850 4.340 0.006 0.000 0.269 505 L C -2.303 174.659 176.870 0.153 0.000 1.016 505 L CA -2.347 52.483 54.840 -0.016 0.000 0.809 505 L CB 1.334 43.169 42.059 -0.372 0.000 1.280 505 L HN -0.227 nan 8.230 nan 0.000 0.447 506 P HA 0.040 nan 4.420 nan 0.000 0.268 506 P C 0.514 177.936 177.300 0.204 0.000 1.204 506 P CA 0.043 63.213 63.100 0.115 0.000 0.768 506 P CB 0.587 32.315 31.700 0.048 0.000 0.842 507 T N 1.840 116.521 114.554 0.212 0.000 2.684 507 T HA -0.243 4.111 4.350 0.006 0.000 0.267 507 T C 1.456 176.295 174.700 0.231 0.000 1.032 507 T CA 1.856 64.090 62.100 0.224 0.000 1.155 507 T CB -0.470 68.441 68.868 0.070 0.000 0.857 507 T HN 0.621 nan 8.240 nan 0.000 0.457 508 E N 1.413 121.685 120.200 0.121 0.000 2.338 508 E HA -0.151 4.202 4.350 0.006 0.000 0.197 508 E C 1.150 177.775 176.600 0.041 0.000 1.007 508 E CA 1.105 57.548 56.400 0.071 0.000 0.849 508 E CB -0.394 29.328 29.700 0.035 0.000 0.774 508 E HN 0.413 nan 8.360 nan 0.000 0.506 509 D N 0.207 120.607 120.400 -0.001 0.000 2.269 509 D HA -0.058 4.585 4.640 0.006 0.000 0.208 509 D C 1.452 177.624 176.300 -0.214 0.000 0.963 509 D CA 0.626 54.540 54.000 -0.143 0.000 0.864 509 D CB -0.344 40.301 40.800 -0.259 0.000 0.936 509 D HN 0.297 nan 8.370 nan 0.000 0.505 510 Y N 1.183 121.466 120.300 -0.029 0.000 2.163 510 Y HA -0.087 4.466 4.550 0.006 0.000 0.288 510 Y C 2.516 178.397 175.900 -0.031 0.000 1.136 510 Y CA 1.161 59.241 58.100 -0.033 0.000 1.147 510 Y CB -0.498 37.946 38.460 -0.027 0.000 0.987 510 Y HN -0.063 nan 8.280 nan 0.000 0.509 511 A N -0.358 122.532 122.820 0.117 0.000 1.933 511 A HA -0.161 4.163 4.320 0.006 0.000 0.218 511 A C 2.134 179.728 177.584 0.017 0.000 1.175 511 A CA 1.504 53.574 52.037 0.055 0.000 0.628 511 A CB -0.945 18.082 19.000 0.044 0.000 0.814 511 A HN 0.420 nan 8.150 nan 0.000 0.444 512 L N -0.083 121.137 121.223 -0.004 0.000 2.056 512 L HA -0.092 4.252 4.340 0.006 0.000 0.207 512 L C 2.082 178.929 176.870 -0.040 0.000 1.078 512 L CA 1.563 56.388 54.840 -0.026 0.000 0.749 512 L CB -0.430 41.605 42.059 -0.041 0.000 0.901 512 L HN 0.327 nan 8.230 nan 0.000 0.433 513 I N -0.162 120.368 120.570 -0.067 0.000 2.226 513 I HA -0.180 3.994 4.170 0.006 0.000 0.245 513 I C 2.553 178.657 176.117 -0.021 0.000 1.100 513 I CA 1.355 62.614 61.300 -0.068 0.000 1.374 513 I CB -2.164 35.765 38.000 -0.117 0.000 1.057 513 I HN 0.383 nan 8.210 nan 0.000 0.413 514 G N 1.345 110.139 108.800 -0.010 0.000 2.446 514 G HA2 -0.241 3.722 3.960 0.006 0.000 0.217 514 G HA3 -0.241 3.722 3.960 0.006 0.000 0.217 514 G C 1.744 176.654 174.900 0.018 0.000 1.168 514 G CA 0.512 45.611 45.100 -0.001 0.000 0.771 514 G HN 0.238 nan 8.290 nan 0.000 0.551 515 K N 0.468 120.876 120.400 0.013 0.000 2.097 515 K HA -0.037 4.286 4.320 0.006 0.000 0.205 515 K C 2.632 179.249 176.600 0.028 0.000 1.050 515 K CA 1.021 57.321 56.287 0.021 0.000 0.938 515 K CB -0.553 31.954 32.500 0.011 0.000 0.718 515 K HN 0.453 nan 8.250 nan 0.000 0.442 516 Q N 0.433 120.239 119.800 0.010 0.000 2.135 516 Q HA -0.101 4.243 4.340 0.006 0.000 0.204 516 Q C 2.106 178.123 176.000 0.029 0.000 0.981 516 Q CA 1.126 56.928 55.803 -0.002 0.000 0.856 516 Q CB -0.100 28.614 28.738 -0.039 0.000 0.902 516 Q HN 0.015 nan 8.270 nan 0.000 0.425 517 V N 0.854 120.814 119.914 0.077 0.000 2.427 517 V HA -0.232 3.892 4.120 0.006 0.000 0.248 517 V C 2.052 178.289 176.094 0.239 0.000 1.051 517 V CA 1.403 63.824 62.300 0.201 0.000 1.048 517 V CB -0.391 31.577 31.823 0.242 0.000 0.666 517 V HN 0.367 nan 8.190 nan 0.000 0.456 518 L N -0.463 120.859 121.223 0.163 0.000 2.141 518 L HA -0.151 4.193 4.340 0.006 0.000 0.209 518 L C 2.505 179.486 176.870 0.185 0.000 1.094 518 L CA 1.435 56.382 54.840 0.177 0.000 0.763 518 L CB -0.597 41.528 42.059 0.109 0.000 0.908 518 L HN 0.394 nan 8.230 nan 0.000 0.437 519 E N 0.412 120.687 120.200 0.125 0.000 2.047 519 E HA -0.201 4.153 4.350 0.006 0.000 0.191 519 E C 2.360 179.025 176.600 0.109 0.000 0.987 519 E CA 1.000 57.456 56.400 0.093 0.000 0.799 519 E CB -0.149 29.573 29.700 0.038 0.000 0.752 519 E HN 0.404 nan 8.360 nan 0.000 0.449 520 L N 0.784 122.080 121.223 0.121 0.000 2.042 520 L HA -0.236 4.108 4.340 0.006 0.000 0.210 520 L C 2.481 179.593 176.870 0.403 0.000 1.076 520 L CA 1.036 55.967 54.840 0.150 0.000 0.749 520 L CB -0.375 41.756 42.059 0.121 0.000 0.893 520 L HN 0.190 nan 8.230 nan 0.000 0.432 521 L N -0.443 121.090 121.223 0.516 0.000 2.141 521 L HA -0.224 4.120 4.340 0.006 0.000 0.209 521 L C 2.684 179.728 176.870 0.289 0.000 1.094 521 L CA 1.181 56.374 54.840 0.589 0.000 0.763 521 L CB -0.449 41.952 42.059 0.569 0.000 0.908 521 L HN 0.279 nan 8.230 nan 0.000 0.437 522 K N 0.663 121.193 120.400 0.216 0.000 2.001 522 K HA -0.189 4.134 4.320 0.006 0.000 0.208 522 K C 1.900 178.538 176.600 0.063 0.000 1.048 522 K CA 1.440 57.781 56.287 0.090 0.000 0.932 522 K CB 0.018 32.616 32.500 0.165 0.000 0.715 522 K HN 0.269 nan 8.250 nan 0.000 0.437 523 E N -0.518 119.723 120.200 0.069 0.000 2.130 523 E HA -0.226 4.128 4.350 0.006 0.000 0.196 523 E C 1.896 178.510 176.600 0.023 0.000 0.998 523 E CA 1.570 57.968 56.400 -0.003 0.000 0.806 523 E CB -0.152 29.489 29.700 -0.098 0.000 0.738 523 E HN 0.383 nan 8.360 nan 0.000 0.459 524 Y N -1.003 119.420 120.300 0.205 0.000 2.242 524 Y HA -0.211 4.343 4.550 0.006 0.000 0.291 524 Y C 2.116 178.192 175.900 0.293 0.000 1.137 524 Y CA 1.260 59.565 58.100 0.342 0.000 1.181 524 Y CB -0.444 38.351 38.460 0.559 0.000 0.989 524 Y HN 0.161 nan 8.280 nan 0.000 0.527 525 Y N 1.036 121.282 120.300 -0.089 0.000 2.242 525 Y HA -0.208 4.346 4.550 0.006 0.000 0.291 525 Y C 2.268 178.082 175.900 -0.142 0.000 1.137 525 Y CA 1.807 59.563 58.100 -0.573 0.000 1.181 525 Y CB -0.324 37.275 38.460 -1.436 0.000 0.989 525 Y HN -0.040 nan 8.280 nan 0.000 0.527 526 E N -0.129 120.037 120.200 -0.056 0.000 2.152 526 E HA -0.201 4.153 4.350 0.006 0.000 0.192 526 E C 1.968 178.518 176.600 -0.084 0.000 0.983 526 E CA 1.072 57.422 56.400 -0.083 0.000 0.818 526 E CB -0.306 29.397 29.700 0.004 0.000 0.758 526 E HN 0.738 nan 8.360 nan 0.000 0.467 527 E N -0.478 119.731 120.200 0.015 0.000 2.072 527 E HA -0.137 4.217 4.350 0.006 0.000 0.190 527 E C 1.877 178.500 176.600 0.039 0.000 0.982 527 E CA 0.962 57.403 56.400 0.067 0.000 0.803 527 E CB -0.271 29.533 29.700 0.173 0.000 0.755 527 E HN 0.414 nan 8.360 nan 0.000 0.453 528 F N 1.647 121.476 119.950 -0.202 0.000 2.225 528 F HA -0.153 4.377 4.527 0.006 0.000 0.302 528 F C 0.500 176.020 175.800 -0.466 0.000 1.068 528 F CA 1.214 58.833 58.000 -0.636 0.000 1.327 528 F CB 0.099 38.671 39.000 -0.714 0.000 1.043 528 F HN -0.179 nan 8.300 nan 0.000 0.506 529 K N 0.000 120.085 120.400 -0.526 0.000 2.780 529 K HA 0.000 4.324 4.320 0.006 0.000 0.191 529 K CA 0.000 55.972 56.287 -0.525 0.000 0.838 529 K CB 0.000 32.176 32.500 -0.540 0.000 1.064 529 K HN 0.000 nan 8.250 nan 0.000 0.543