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 1eqj_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKPVALIILD GFALRDETYG NAVAQANKPN FDRYWNEYPH TTLKACGEAV DATA SEQUENCE GLPEGQMGNS EVGHLNIGAG RIVYQSLTRI NIAIREGEFD RNETFLAAMN DATA SEQUENCE HVKQHGTSLH LFGLLSDGGV HSHIHHLYAL LRLAAKEGVK RVYIHGFLDG DATA SEQUENCE RDVGPQTAPQ YIKELQEKIK EYGVGEIATL SGRYYSMDRD KRWDRVEKAY DATA SEQUENCE RAMVYGEGPT YRDPLECIED SYKHGIYDEF VLPSVIVRED GRPVATIQDN DATA SEQUENCE DAIIFYNFRP DRAIQISNTF TNEDFREFDR GPKHPKHLFF VCLTHFSETV DATA SEQUENCE AGYVAFKPTN LDNTIGEVLS QHGLRQLRIA ETEKYPHVTF FMSGGREEEF DATA SEQUENCE PGEDRILINS PKVPTYDLKP EMSAYEVTDA LLKEIEADKY DAIILNYANP DATA SEQUENCE DMVGHSGKLE PTIKAVEAVD ECLGKVVDAI LAKGGIAIIT ADHGNADEVL DATA SEQUENCE TPDGKPQTAH TTNPVPVIVT KKGIKLRDGG ILGDLAPTML DLLGLPQPKE DATA SEQUENCE MTGKSLIV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 4 K N 5.553 125.951 120.400 -0.003 0.000 2.257 4 K HA 0.299 4.619 4.320 -0.000 0.000 0.270 4 K C -2.292 174.305 176.600 -0.006 0.000 1.098 4 K CA -1.779 54.504 56.287 -0.006 0.000 0.943 4 K CB 0.910 33.403 32.500 -0.011 0.000 1.316 4 K HN 0.365 nan 8.250 nan 0.000 0.447 5 P HA 0.130 nan 4.420 nan 0.000 0.284 5 P C -0.415 176.872 177.300 -0.021 0.000 1.253 5 P CA -0.486 62.617 63.100 0.005 0.000 0.800 5 P CB 1.248 32.966 31.700 0.031 0.000 0.961 6 V N 2.689 122.589 119.914 -0.025 0.000 2.370 6 V HA 0.544 4.663 4.120 -0.000 0.000 0.279 6 V C 0.474 176.539 176.094 -0.048 0.000 1.029 6 V CA -0.546 61.726 62.300 -0.048 0.000 0.870 6 V CB 0.887 32.680 31.823 -0.050 0.000 0.984 6 V HN 0.771 nan 8.190 nan 0.000 0.451 7 A N 5.531 128.311 122.820 -0.066 0.000 2.303 7 A HA 0.790 5.110 4.320 -0.000 0.000 0.320 7 A C -0.935 176.602 177.584 -0.077 0.000 1.192 7 A CA -0.551 51.445 52.037 -0.069 0.000 0.821 7 A CB 1.094 20.053 19.000 -0.069 0.000 1.188 7 A HN 0.794 nan 8.150 nan 0.000 0.492 8 L N 4.305 125.487 121.223 -0.069 0.000 2.255 8 L HA 0.567 4.907 4.340 -0.000 0.000 0.289 8 L C -0.834 175.995 176.870 -0.069 0.000 1.046 8 L CA -0.035 54.767 54.840 -0.064 0.000 0.816 8 L CB 0.106 42.133 42.059 -0.053 0.000 1.197 8 L HN 0.553 nan 8.230 nan 0.000 0.427 9 I N 6.717 127.248 120.570 -0.064 0.000 2.328 9 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 9 I C -0.424 175.669 176.117 -0.039 0.000 1.012 9 I CA -0.361 60.903 61.300 -0.060 0.000 1.195 9 I CB 1.195 39.181 38.000 -0.023 0.000 1.350 9 I HN 0.501 nan 8.210 nan 0.000 0.464 10 I N 7.307 127.849 120.570 -0.047 0.000 2.307 10 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 10 I C -0.173 175.942 176.117 -0.003 0.000 1.021 10 I CA -0.335 60.940 61.300 -0.042 0.000 1.224 10 I CB 0.869 38.834 38.000 -0.058 0.000 1.376 10 I HN 0.361 nan 8.210 nan 0.000 0.470 11 L N 6.012 127.217 121.223 -0.030 0.000 2.302 11 L HA 0.234 4.574 4.340 -0.000 0.000 0.285 11 L C 0.354 177.209 176.870 -0.026 0.000 1.090 11 L CA -0.350 54.473 54.840 -0.029 0.000 0.866 11 L CB -0.099 41.810 42.059 -0.250 0.000 1.244 11 L HN 0.546 nan 8.230 nan 0.000 0.435 12 D N 3.567 123.961 120.400 -0.010 0.000 2.412 12 D HA 0.068 4.708 4.640 -0.000 0.000 0.257 12 D C 1.171 177.372 176.300 -0.164 0.000 1.217 12 D CA 1.279 55.223 54.000 -0.094 0.000 0.897 12 D CB 1.038 41.838 40.800 -0.001 0.000 1.132 12 D HN 0.841 nan 8.370 nan 0.000 0.493 13 G N 3.842 112.390 108.800 -0.421 0.000 2.136 13 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 13 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 13 G C 0.124 174.936 174.900 -0.146 0.000 0.989 13 G CA -0.097 44.786 45.100 -0.361 0.000 0.682 13 G HN 0.505 nan 8.290 nan 0.000 0.522 14 F N 1.865 121.663 119.950 -0.254 0.000 2.303 14 F HA 0.720 5.247 4.527 0.000 0.000 0.368 14 F C 0.324 176.008 175.800 -0.193 0.000 1.105 14 F CA -0.394 57.475 58.000 -0.218 0.000 1.153 14 F CB 0.489 39.356 39.000 -0.221 0.000 1.362 14 F HN 0.455 nan 8.300 nan 0.000 0.511 15 A N 4.878 127.572 122.820 -0.211 0.000 2.387 15 A HA 0.816 5.135 4.320 -0.000 0.000 0.303 15 A C -1.818 175.629 177.584 -0.229 0.000 1.145 15 A CA -0.751 51.217 52.037 -0.115 0.000 0.801 15 A CB 1.119 20.081 19.000 -0.064 0.000 1.342 15 A HN 0.479 nan 8.150 nan 0.000 0.440 16 L N 1.187 122.344 121.223 -0.110 0.000 2.264 16 L HA 0.645 4.985 4.340 -0.000 0.000 0.289 16 L C 0.430 177.244 176.870 -0.093 0.000 1.044 16 L CA 0.260 55.019 54.840 -0.135 0.000 0.807 16 L CB 0.767 42.784 42.059 -0.069 0.000 1.192 16 L HN 0.818 nan 8.230 nan 0.000 0.425 17 R N 1.891 122.319 120.500 -0.119 0.000 2.533 17 R HA 0.330 4.670 4.340 -0.000 0.000 0.288 17 R C -0.076 176.184 176.300 -0.067 0.000 1.039 17 R CA -0.504 55.552 56.100 -0.073 0.000 0.909 17 R CB 1.507 31.764 30.300 -0.071 0.000 1.195 17 R HN 0.567 nan 8.270 nan 0.000 0.438 18 D N 1.584 121.963 120.400 -0.035 0.000 2.084 18 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 18 D C 0.036 176.324 176.300 -0.022 0.000 0.990 18 D CA 1.389 55.374 54.000 -0.025 0.000 0.826 18 D CB 0.102 40.898 40.800 -0.005 0.000 0.971 18 D HN 0.496 nan 8.370 nan 0.000 0.453 19 E N 0.749 120.943 120.200 -0.010 0.000 2.585 19 E HA -0.056 4.294 4.350 -0.000 0.000 0.252 19 E C 0.797 177.401 176.600 0.007 0.000 0.981 19 E CA 0.279 56.685 56.400 0.009 0.000 0.943 19 E CB 0.550 30.262 29.700 0.019 0.000 0.923 19 E HN 0.160 nan 8.360 nan 0.000 0.486 20 T N 1.930 116.498 114.554 0.022 0.000 3.060 20 T HA 0.015 4.365 4.350 -0.000 0.000 0.249 20 T C 0.594 175.309 174.700 0.026 0.000 1.079 20 T CA -0.239 61.861 62.100 -0.001 0.000 1.013 20 T CB -0.358 68.500 68.868 -0.015 0.000 0.975 20 T HN 0.440 nan 8.240 nan 0.000 0.518 21 Y N 2.712 122.986 120.300 -0.043 0.000 2.496 21 Y HA 0.406 4.956 4.550 -0.000 0.000 0.334 21 Y C 1.410 177.286 175.900 -0.040 0.000 1.080 21 Y CA 0.363 58.441 58.100 -0.036 0.000 1.355 21 Y CB -0.127 38.317 38.460 -0.027 0.000 1.193 21 Y HN 0.411 nan 8.280 nan 0.000 0.523 22 G N 4.288 112.865 108.800 -0.372 0.000 2.168 22 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.257 22 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.257 22 G C 0.001 174.837 174.900 -0.107 0.000 0.997 22 G CA 0.322 45.287 45.100 -0.224 0.000 0.708 22 G HN 0.762 nan 8.290 nan 0.000 0.520 23 N N 0.521 119.157 118.700 -0.108 0.000 2.558 23 N HA 0.579 5.319 4.740 -0.000 0.000 0.233 23 N C 1.369 176.789 175.510 -0.150 0.000 1.038 23 N CA 0.458 53.438 53.050 -0.116 0.000 0.934 23 N CB 0.727 39.152 38.487 -0.103 0.000 1.175 23 N HN 0.370 nan 8.380 nan 0.000 0.512 24 A N 3.149 125.876 122.820 -0.155 0.000 2.015 24 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 24 A C 1.954 179.413 177.584 -0.209 0.000 1.163 24 A CA 0.960 52.905 52.037 -0.154 0.000 0.646 24 A CB -0.149 18.777 19.000 -0.122 0.000 0.806 24 A HN 0.462 nan 8.150 nan 0.000 0.448 25 V N -0.314 119.409 119.914 -0.318 0.000 2.270 25 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 25 V C 3.043 178.915 176.094 -0.370 0.000 1.043 25 V CA 1.953 63.946 62.300 -0.512 0.000 1.014 25 V CB -1.009 30.280 31.823 -0.891 0.000 0.645 25 V HN 0.587 nan 8.190 nan 0.000 0.447 26 A N -1.225 121.420 122.820 -0.291 0.000 1.969 26 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 26 A C 2.106 179.609 177.584 -0.135 0.000 1.169 26 A CA 1.592 53.510 52.037 -0.199 0.000 0.635 26 A CB -0.360 18.544 19.000 -0.160 0.000 0.810 26 A HN 0.646 nan 8.150 nan 0.000 0.445 27 Q N -0.608 119.114 119.800 -0.129 0.000 2.354 27 Q HA 0.267 4.607 4.340 -0.000 0.000 0.203 27 Q C 0.905 176.859 176.000 -0.077 0.000 0.933 27 Q CA 0.225 55.972 55.803 -0.094 0.000 0.901 27 Q CB -0.112 28.568 28.738 -0.097 0.000 1.007 27 Q HN 0.630 nan 8.270 nan 0.000 0.495 28 A N 1.488 124.254 122.820 -0.089 0.000 2.407 28 A HA 0.158 4.478 4.320 -0.000 0.000 0.248 28 A C -0.510 177.054 177.584 -0.033 0.000 1.082 28 A CA -0.276 51.727 52.037 -0.058 0.000 0.785 28 A CB 0.080 19.044 19.000 -0.061 0.000 1.020 28 A HN 0.285 nan 8.150 nan 0.000 0.489 29 N N 0.982 119.673 118.700 -0.014 0.000 2.415 29 N HA 0.270 5.010 4.740 -0.000 0.000 0.246 29 N C -0.756 174.766 175.510 0.021 0.000 1.078 29 N CA -0.061 52.990 53.050 0.002 0.000 0.942 29 N CB 0.598 39.086 38.487 0.002 0.000 1.140 29 N HN 0.516 nan 8.380 nan 0.000 0.501 30 K N 3.364 123.791 120.400 0.045 0.000 2.724 30 K HA 0.181 4.500 4.320 -0.000 0.000 0.198 30 K C -1.906 174.751 176.600 0.096 0.000 1.099 30 K CA -1.509 54.834 56.287 0.093 0.000 1.025 30 K CB 1.312 33.909 32.500 0.161 0.000 1.509 30 K HN 0.355 nan 8.250 nan 0.000 0.564 31 P HA -0.211 nan 4.420 nan 0.000 0.215 31 P C 0.392 177.659 177.300 -0.055 0.000 1.153 31 P CA 1.456 64.556 63.100 0.001 0.000 0.853 31 P CB 0.169 31.863 31.700 -0.011 0.000 0.788 32 N N -0.804 117.854 118.700 -0.070 0.000 2.039 32 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 32 N C 1.735 177.090 175.510 -0.257 0.000 1.044 32 N CA 0.866 53.772 53.050 -0.239 0.000 0.847 32 N CB -0.773 37.668 38.487 -0.077 0.000 1.030 32 N HN 0.019 nan 8.380 nan 0.000 0.422 33 F N 2.165 122.077 119.950 -0.064 0.000 2.126 33 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 33 F C 1.734 177.593 175.800 0.099 0.000 1.096 33 F CA 1.484 59.525 58.000 0.068 0.000 1.255 33 F CB -0.182 38.836 39.000 0.030 0.000 0.997 33 F HN -0.007 nan 8.300 nan 0.000 0.479 34 D N 0.451 120.935 120.400 0.140 0.000 2.104 34 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 34 D C 2.341 178.662 176.300 0.035 0.000 0.994 34 D CA 1.914 55.967 54.000 0.089 0.000 0.830 34 D CB -0.483 40.377 40.800 0.101 0.000 0.959 34 D HN 0.485 nan 8.370 nan 0.000 0.452 35 R N -0.149 120.312 120.500 -0.065 0.000 2.096 35 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 35 R C 2.087 178.412 176.300 0.042 0.000 1.127 35 R CA 1.071 57.132 56.100 -0.064 0.000 0.968 35 R CB -0.878 29.322 30.300 -0.167 0.000 0.861 35 R HN 0.205 nan 8.270 nan 0.000 0.440 36 Y N 0.170 120.528 120.300 0.097 0.000 2.242 36 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 36 Y C 2.245 178.246 175.900 0.169 0.000 1.137 36 Y CA 0.091 58.316 58.100 0.209 0.000 1.181 36 Y CB -0.870 37.632 38.460 0.070 0.000 0.989 36 Y HN 0.236 nan 8.280 nan 0.000 0.527 37 W N 1.427 122.688 121.300 -0.066 0.000 2.388 37 W HA -0.199 4.461 4.660 -0.000 0.000 0.294 37 W C 1.111 177.697 176.519 0.111 0.000 1.212 37 W CA 1.723 58.998 57.345 -0.117 0.000 1.271 37 W CB -0.259 28.963 29.460 -0.397 0.000 1.126 37 W HN 0.120 nan 8.180 nan 0.000 0.535 38 N N 0.600 119.460 118.700 0.266 0.000 2.173 38 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 38 N C 1.456 176.985 175.510 0.030 0.000 1.025 38 N CA 1.797 54.948 53.050 0.167 0.000 0.852 38 N CB -0.735 37.834 38.487 0.137 0.000 0.998 38 N HN 0.374 nan 8.380 nan 0.000 0.427 39 E N -1.064 119.119 120.200 -0.028 0.000 2.435 39 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 39 E C -0.252 176.048 176.600 -0.499 0.000 1.029 39 E CA 0.393 56.636 56.400 -0.262 0.000 0.865 39 E CB 0.212 29.704 29.700 -0.346 0.000 0.833 39 E HN 0.348 nan 8.360 nan 0.000 0.510 40 Y N -0.206 120.097 120.300 0.006 0.000 2.598 40 Y HA 0.324 4.874 4.550 -0.000 0.000 0.340 40 Y C -2.323 173.494 175.900 -0.138 0.000 1.038 40 Y CA -3.319 54.751 58.100 -0.050 0.000 1.100 40 Y CB 0.758 39.198 38.460 -0.033 0.000 1.281 40 Y HN -0.206 nan 8.280 nan 0.000 0.488 41 P HA 0.100 nan 4.420 nan 0.000 0.267 41 P C -0.943 176.238 177.300 -0.198 0.000 1.205 41 P CA 0.512 63.508 63.100 -0.172 0.000 0.765 41 P CB 0.197 31.834 31.700 -0.104 0.000 0.828 42 H N 0.070 118.931 119.070 -0.348 0.000 2.941 42 H HA 0.853 5.409 4.556 -0.000 0.000 0.344 42 H C -1.086 174.021 175.328 -0.369 0.000 1.235 42 H CA -0.940 54.818 56.048 -0.483 0.000 1.149 42 H CB 1.963 31.028 29.762 -1.162 0.000 1.885 42 H HN 0.380 nan 8.280 nan 0.000 0.558 43 T N -0.295 114.265 114.554 0.009 0.000 2.669 43 T HA 0.365 4.715 4.350 -0.000 0.000 0.302 43 T C -1.391 173.464 174.700 0.259 0.000 1.659 43 T CA 0.116 62.289 62.100 0.122 0.000 0.979 43 T CB 1.031 69.929 68.868 0.050 0.000 1.895 43 T HN 1.107 nan 8.240 nan 0.000 0.466 44 T N 0.248 114.936 114.554 0.222 0.000 2.896 44 T HA 0.832 5.182 4.350 -0.000 0.000 0.297 44 T C -1.305 173.480 174.700 0.140 0.000 1.108 44 T CA -0.809 61.426 62.100 0.226 0.000 1.004 44 T CB 1.210 70.216 68.868 0.231 0.000 1.159 44 T HN 0.540 nan 8.240 nan 0.000 0.499 45 L N 0.911 122.206 121.223 0.121 0.000 2.370 45 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 45 L C -0.033 176.882 176.870 0.073 0.000 1.002 45 L CA -1.304 53.586 54.840 0.083 0.000 0.818 45 L CB 2.332 44.432 42.059 0.068 0.000 1.325 45 L HN 0.616 nan 8.230 nan 0.000 0.418 46 K N 1.436 121.872 120.400 0.060 0.000 2.383 46 K HA 0.351 4.671 4.320 -0.000 0.000 0.286 46 K C 0.216 176.847 176.600 0.052 0.000 1.051 46 K CA -0.065 56.255 56.287 0.055 0.000 0.974 46 K CB 1.243 33.772 32.500 0.048 0.000 0.968 46 K HN 0.741 nan 8.250 nan 0.000 0.475 47 A N 2.503 125.357 122.820 0.056 0.000 2.564 47 A HA 0.157 4.477 4.320 -0.000 0.000 0.279 47 A C 0.174 177.794 177.584 0.060 0.000 1.232 47 A CA -0.424 51.648 52.037 0.058 0.000 0.950 47 A CB -0.221 18.820 19.000 0.068 0.000 1.138 47 A HN 0.838 nan 8.150 nan 0.000 0.526 48 C N -4.499 114.832 119.300 0.052 0.000 3.259 48 C HA 0.932 5.392 4.460 -0.000 0.000 0.328 48 C C 1.215 176.229 174.990 0.039 0.000 1.425 48 C CA -0.288 58.758 59.018 0.046 0.000 1.465 48 C CB 0.793 28.564 27.740 0.051 0.000 1.890 48 C HN 1.967 nan 8.230 nan 0.000 0.450 49 G N 0.598 109.419 108.800 0.034 0.000 2.578 49 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.284 49 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.284 49 G C 0.422 175.342 174.900 0.032 0.000 1.283 49 G CA 0.826 45.945 45.100 0.031 0.000 0.944 49 G HN 1.070 nan 8.290 nan 0.000 0.558 50 E N 0.241 120.463 120.200 0.037 0.000 2.209 50 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 50 E C 2.895 179.523 176.600 0.048 0.000 0.993 50 E CA 1.222 57.650 56.400 0.046 0.000 0.819 50 E CB -0.283 29.444 29.700 0.046 0.000 0.745 50 E HN 0.779 nan 8.360 nan 0.000 0.477 51 A N 1.108 123.953 122.820 0.042 0.000 2.076 51 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 51 A C 2.194 179.803 177.584 0.042 0.000 1.160 51 A CA 1.542 53.604 52.037 0.041 0.000 0.653 51 A CB -0.219 18.805 19.000 0.040 0.000 0.801 51 A HN 0.228 nan 8.150 nan 0.000 0.455 52 V N -5.434 114.504 119.914 0.042 0.000 3.253 52 V HA 0.619 4.739 4.120 -0.000 0.000 0.320 52 V C 1.029 177.147 176.094 0.040 0.000 1.442 52 V CA 0.352 62.675 62.300 0.040 0.000 1.097 52 V CB -0.643 31.200 31.823 0.033 0.000 1.008 52 V HN 1.397 nan 8.190 nan 0.000 0.463 53 G N 0.817 109.649 108.800 0.053 0.000 2.132 53 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.234 53 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.234 53 G C -0.254 174.638 174.900 -0.014 0.000 0.989 53 G CA 0.420 45.560 45.100 0.066 0.000 0.676 53 G HN 0.548 nan 8.290 nan 0.000 0.522 54 L N -0.017 121.200 121.223 -0.011 0.000 2.304 54 L HA 0.618 4.958 4.340 -0.000 0.000 0.268 54 L C -1.984 174.878 176.870 -0.014 0.000 1.010 54 L CA -2.807 52.007 54.840 -0.043 0.000 0.813 54 L CB 1.620 43.665 42.059 -0.023 0.000 1.315 54 L HN -0.169 nan 8.230 nan 0.000 0.445 55 P HA 0.009 nan 4.420 nan 0.000 0.269 55 P C -0.873 176.436 177.300 0.015 0.000 1.215 55 P CA -0.293 62.806 63.100 -0.002 0.000 0.780 55 P CB 0.425 32.117 31.700 -0.012 0.000 0.898 56 E N 1.223 121.437 120.200 0.023 0.000 2.415 56 E HA 0.286 4.636 4.350 -0.000 0.000 0.263 56 E C 1.415 178.032 176.600 0.027 0.000 0.995 56 E CA 1.645 58.061 56.400 0.027 0.000 0.915 56 E CB -0.623 29.094 29.700 0.028 0.000 0.951 56 E HN 0.681 nan 8.360 nan 0.000 0.449 57 G N 3.512 112.330 108.800 0.030 0.000 2.258 57 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.233 57 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.233 57 G C 0.212 175.133 174.900 0.035 0.000 1.006 57 G CA 0.289 45.408 45.100 0.033 0.000 0.620 57 G HN 0.609 nan 8.290 nan 0.000 0.511 58 Q N 2.436 122.255 119.800 0.033 0.000 2.286 58 Q HA 0.579 4.919 4.340 -0.000 0.000 0.267 58 Q C 1.345 177.369 176.000 0.039 0.000 1.028 58 Q CA -0.186 55.638 55.803 0.035 0.000 0.901 58 Q CB 0.193 28.948 28.738 0.028 0.000 1.183 58 Q HN 0.700 nan 8.270 nan 0.000 0.392 59 M N 1.936 121.565 119.600 0.048 0.000 2.240 59 M HA 0.424 4.904 4.480 -0.000 0.000 0.317 59 M C 0.517 176.850 176.300 0.055 0.000 1.087 59 M CA 0.293 55.631 55.300 0.063 0.000 1.176 59 M CB 0.234 32.885 32.600 0.086 0.000 1.439 59 M HN 0.537 nan 8.290 nan 0.000 0.452 60 G N 1.302 110.130 108.800 0.048 0.000 2.525 60 G HA2 0.583 4.543 3.960 -0.000 0.000 0.287 60 G HA3 0.583 4.543 3.960 -0.000 0.000 0.287 60 G C -0.886 173.932 174.900 -0.136 0.000 1.350 60 G CA -0.562 44.535 45.100 -0.005 0.000 1.039 60 G HN 1.124 nan 8.290 nan 0.000 0.513 61 N N -4.138 114.400 118.700 -0.271 0.000 3.261 61 N HA 0.188 4.928 4.740 -0.000 0.000 0.248 61 N C 0.540 175.985 175.510 -0.108 0.000 1.498 61 N CA -0.058 52.724 53.050 -0.447 0.000 0.884 61 N CB 0.643 39.122 38.487 -0.013 0.000 1.428 61 N HN 0.158 nan 8.380 nan 0.000 0.517 62 S N -0.642 115.079 115.700 0.035 0.000 2.359 62 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 62 S C 1.255 175.914 174.600 0.099 0.000 1.035 62 S CA 1.530 59.821 58.200 0.151 0.000 1.018 62 S CB -0.575 62.461 63.200 -0.273 0.000 0.876 62 S HN 0.661 nan 8.310 nan 0.000 0.448 63 E N 0.798 120.869 120.200 -0.215 0.000 2.017 63 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 63 E C 2.041 178.453 176.600 -0.312 0.000 0.997 63 E CA 1.486 57.419 56.400 -0.778 0.000 0.804 63 E CB -0.120 29.065 29.700 -0.860 0.000 0.757 63 E HN 0.290 nan 8.360 nan 0.000 0.448 64 V N 0.971 120.801 119.914 -0.140 0.000 2.255 64 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 64 V C 2.494 178.602 176.094 0.023 0.000 1.051 64 V CA 2.046 64.323 62.300 -0.039 0.000 1.018 64 V CB -1.171 30.637 31.823 -0.024 0.000 0.641 64 V HN 0.537 nan 8.190 nan 0.000 0.445 65 G N -1.085 107.752 108.800 0.061 0.000 2.459 65 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 65 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 65 G C 1.356 176.274 174.900 0.030 0.000 1.183 65 G CA 1.276 46.414 45.100 0.064 0.000 0.776 65 G HN 0.623 nan 8.290 nan 0.000 0.552 66 H N -0.757 118.358 119.070 0.074 0.000 2.423 66 H HA 0.092 4.648 4.556 -0.000 0.000 0.297 66 H C 2.354 177.758 175.328 0.126 0.000 1.075 66 H CA 0.609 56.732 56.048 0.124 0.000 1.342 66 H CB -0.027 29.876 29.762 0.234 0.000 1.395 66 H HN 0.212 nan 8.280 nan 0.000 0.530 67 L N 0.604 121.953 121.223 0.211 0.000 2.027 67 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 67 L C 1.834 178.768 176.870 0.108 0.000 1.074 67 L CA 1.600 56.541 54.840 0.169 0.000 0.745 67 L CB -0.683 41.454 42.059 0.129 0.000 0.898 67 L HN 0.364 nan 8.230 nan 0.000 0.433 68 N N -0.621 118.125 118.700 0.076 0.000 2.171 68 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 68 N C 1.984 177.515 175.510 0.036 0.000 1.021 68 N CA 1.353 54.434 53.050 0.052 0.000 0.854 68 N CB 0.049 38.560 38.487 0.040 0.000 0.994 68 N HN 0.317 nan 8.380 nan 0.000 0.426 69 I N 0.935 121.517 120.570 0.020 0.000 2.163 69 I HA -0.210 3.960 4.170 -0.000 0.000 0.243 69 I C 2.388 178.513 176.117 0.013 0.000 1.085 69 I CA 1.423 62.718 61.300 -0.007 0.000 1.347 69 I CB -0.488 37.471 38.000 -0.069 0.000 1.044 69 I HN 0.176 nan 8.210 nan 0.000 0.408 70 G N -0.312 108.516 108.800 0.046 0.000 2.511 70 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.217 70 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.217 70 G C 1.700 176.621 174.900 0.035 0.000 1.133 70 G CA 0.627 45.755 45.100 0.047 0.000 0.792 70 G HN 0.485 nan 8.290 nan 0.000 0.539 71 A N -0.022 122.824 122.820 0.044 0.000 2.072 71 A HA 0.444 4.764 4.320 -0.000 0.000 0.216 71 A C 2.092 179.689 177.584 0.022 0.000 1.156 71 A CA 1.343 53.403 52.037 0.037 0.000 0.701 71 A CB -0.476 18.554 19.000 0.052 0.000 0.816 71 A HN 1.484 nan 8.150 nan 0.000 0.458 72 G N -0.028 108.782 108.800 0.017 0.000 2.249 72 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 72 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 72 G C 0.119 175.027 174.900 0.014 0.000 1.036 72 G CA 0.827 45.931 45.100 0.008 0.000 0.824 72 G HN 1.338 nan 8.290 nan 0.000 0.504 73 R N -1.648 118.866 120.500 0.023 0.000 2.712 73 R HA 0.564 4.904 4.340 -0.000 0.000 0.272 73 R C -0.769 175.554 176.300 0.038 0.000 1.032 73 R CA -1.389 54.728 56.100 0.027 0.000 0.874 73 R CB 0.707 31.024 30.300 0.028 0.000 1.256 73 R HN 0.168 nan 8.270 nan 0.000 0.468 74 I N 2.421 123.016 120.570 0.042 0.000 2.421 74 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 74 I C -0.076 176.087 176.117 0.077 0.000 1.089 74 I CA -0.538 60.795 61.300 0.056 0.000 1.354 74 I CB 1.297 39.331 38.000 0.057 0.000 1.413 74 I HN 0.243 nan 8.210 nan 0.000 0.513 75 V N 8.189 128.152 119.914 0.082 0.000 2.385 75 V HA 0.032 4.152 4.120 -0.000 0.000 0.269 75 V C -0.031 176.145 176.094 0.137 0.000 1.043 75 V CA -0.492 61.871 62.300 0.104 0.000 0.906 75 V CB 0.714 32.588 31.823 0.086 0.000 0.995 75 V HN 0.400 nan 8.190 nan 0.000 0.467 76 Y N 5.945 126.254 120.300 0.015 0.000 2.632 76 Y HA 0.144 4.694 4.550 -0.000 0.000 0.329 76 Y C 0.648 176.545 175.900 -0.004 0.000 1.174 76 Y CA 0.032 58.133 58.100 0.002 0.000 1.469 76 Y CB 0.335 38.797 38.460 0.003 0.000 1.242 76 Y HN 0.583 nan 8.280 nan 0.000 0.540 77 Q N 3.182 122.760 119.800 -0.369 0.000 2.204 77 Q HA 0.259 4.599 4.340 -0.000 0.000 0.254 77 Q C 1.111 176.798 176.000 -0.521 0.000 0.981 77 Q CA -0.352 55.252 55.803 -0.332 0.000 0.897 77 Q CB 1.684 30.295 28.738 -0.212 0.000 1.273 77 Q HN 0.811 nan 8.270 nan 0.000 0.464 78 S N 0.604 116.069 115.700 -0.391 0.000 2.359 78 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 78 S C 1.782 175.891 174.600 -0.819 0.000 1.035 78 S CA 1.310 59.201 58.200 -0.515 0.000 1.018 78 S CB -0.202 62.785 63.200 -0.355 0.000 0.876 78 S HN 0.550 nan 8.310 nan 0.000 0.448 79 L N 2.036 122.637 121.223 -1.038 0.000 1.990 79 L HA -0.171 4.169 4.340 -0.000 0.000 0.213 79 L C 2.215 178.832 176.870 -0.422 0.000 1.072 79 L CA 2.212 56.535 54.840 -0.862 0.000 0.755 79 L CB -1.646 40.143 42.059 -0.451 0.000 0.889 79 L HN 0.247 nan 8.230 nan 0.000 0.432 80 T N 0.043 114.353 114.554 -0.407 0.000 2.652 80 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 80 T C 1.950 176.465 174.700 -0.309 0.000 1.039 80 T CA 1.850 63.756 62.100 -0.322 0.000 1.153 80 T CB -0.423 68.207 68.868 -0.396 0.000 0.863 80 T HN 0.428 nan 8.240 nan 0.000 0.428 81 R N 0.834 121.021 120.500 -0.520 0.000 2.083 81 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 81 R C 2.419 178.577 176.300 -0.238 0.000 1.137 81 R CA 1.593 57.540 56.100 -0.255 0.000 0.951 81 R CB -0.512 29.631 30.300 -0.262 0.000 0.851 81 R HN 0.404 nan 8.270 nan 0.000 0.434 82 I N 1.357 121.654 120.570 -0.455 0.000 2.315 82 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 82 I C 1.867 177.821 176.117 -0.271 0.000 1.117 82 I CA 0.858 61.835 61.300 -0.539 0.000 1.404 82 I CB -0.398 37.167 38.000 -0.726 0.000 1.071 82 I HN 0.235 nan 8.210 nan 0.000 0.419 83 N N 0.989 119.588 118.700 -0.169 0.000 2.069 83 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 83 N C 1.836 177.329 175.510 -0.029 0.000 1.031 83 N CA 1.404 54.418 53.050 -0.059 0.000 0.852 83 N CB -0.252 38.216 38.487 -0.032 0.000 1.018 83 N HN 0.184 nan 8.380 nan 0.000 0.423 84 I N 1.196 121.765 120.570 -0.001 0.000 2.226 84 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 84 I C 2.256 178.424 176.117 0.085 0.000 1.100 84 I CA 0.750 62.083 61.300 0.055 0.000 1.374 84 I CB -1.612 36.450 38.000 0.103 0.000 1.057 84 I HN 0.024 nan 8.210 nan 0.000 0.413 85 A N 1.060 123.952 122.820 0.119 0.000 1.940 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 85 A C 2.374 180.103 177.584 0.241 0.000 1.176 85 A CA 1.591 53.774 52.037 0.243 0.000 0.631 85 A CB -0.749 18.516 19.000 0.442 0.000 0.814 85 A HN 0.419 nan 8.150 nan 0.000 0.446 86 I N -1.696 118.951 120.570 0.129 0.000 2.353 86 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 86 I C 2.706 178.840 176.117 0.029 0.000 1.119 86 I CA 1.155 62.466 61.300 0.018 0.000 1.417 86 I CB -0.319 37.557 38.000 -0.207 0.000 1.078 86 I HN 0.327 nan 8.210 nan 0.000 0.421 87 R N 0.929 121.448 120.500 0.032 0.000 2.092 87 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 87 R C 1.369 177.697 176.300 0.047 0.000 1.119 87 R CA 1.088 57.207 56.100 0.032 0.000 0.970 87 R CB 0.180 30.499 30.300 0.031 0.000 0.864 87 R HN 0.209 nan 8.270 nan 0.000 0.440 88 E N -0.689 119.552 120.200 0.067 0.000 2.437 88 E HA 0.094 4.444 4.350 -0.000 0.000 0.189 88 E C 0.662 177.307 176.600 0.074 0.000 1.054 88 E CA 0.562 57.002 56.400 0.066 0.000 0.874 88 E CB 0.716 30.458 29.700 0.070 0.000 1.011 88 E HN 0.541 nan 8.360 nan 0.000 0.474 89 G N 1.890 110.743 108.800 0.088 0.000 2.179 89 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 89 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 89 G C 0.850 175.820 174.900 0.117 0.000 1.010 89 G CA 0.610 45.766 45.100 0.094 0.000 0.736 89 G HN 0.198 nan 8.290 nan 0.000 0.513 90 E N -1.033 119.259 120.200 0.152 0.000 2.216 90 E HA 0.150 4.500 4.350 -0.000 0.000 0.192 90 E C 1.907 178.623 176.600 0.193 0.000 0.973 90 E CA 0.190 56.675 56.400 0.141 0.000 0.851 90 E CB -0.216 29.567 29.700 0.139 0.000 0.804 90 E HN 0.551 nan 8.360 nan 0.000 0.477 91 F N 2.637 122.673 119.950 0.143 0.000 2.120 91 F HA -0.241 4.286 4.527 -0.000 0.000 0.300 91 F C 1.532 177.459 175.800 0.212 0.000 1.095 91 F CA 1.719 59.859 58.000 0.234 0.000 1.249 91 F CB 0.173 39.305 39.000 0.219 0.000 0.995 91 F HN -0.072 nan 8.300 nan 0.000 0.480 92 D N -0.429 120.172 120.400 0.335 0.000 2.310 92 D HA -0.068 4.572 4.640 -0.000 0.000 0.212 92 D C 2.016 178.357 176.300 0.068 0.000 0.965 92 D CA 0.750 54.867 54.000 0.196 0.000 0.879 92 D CB -0.198 40.689 40.800 0.144 0.000 0.921 92 D HN 0.353 nan 8.370 nan 0.000 0.510 93 R N 0.376 120.893 120.500 0.028 0.000 2.310 93 R HA 0.056 4.395 4.340 -0.000 0.000 0.202 93 R C 0.605 176.836 176.300 -0.115 0.000 0.933 93 R CA -0.240 55.841 56.100 -0.032 0.000 1.054 93 R CB -0.128 30.160 30.300 -0.020 0.000 0.985 93 R HN 0.079 nan 8.270 nan 0.000 0.489 94 N N 2.710 121.287 118.700 -0.204 0.000 2.417 94 N HA -0.100 4.640 4.740 -0.000 0.000 0.272 94 N C 0.553 175.867 175.510 -0.326 0.000 1.304 94 N CA 0.436 53.226 53.050 -0.433 0.000 0.906 94 N CB 0.708 38.631 38.487 -0.939 0.000 1.135 94 N HN 0.261 nan 8.380 nan 0.000 0.483 95 E N 2.103 122.136 120.200 -0.279 0.000 2.171 95 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 95 E C 1.114 177.602 176.600 -0.188 0.000 0.997 95 E CA 1.428 57.714 56.400 -0.189 0.000 0.810 95 E CB 0.042 29.651 29.700 -0.152 0.000 0.738 95 E HN 0.643 nan 8.360 nan 0.000 0.467 96 T N 0.872 115.258 114.554 -0.279 0.000 2.812 96 T HA -0.072 4.278 4.350 -0.000 0.000 0.264 96 T C 1.514 176.176 174.700 -0.063 0.000 1.042 96 T CA 0.735 62.724 62.100 -0.185 0.000 1.140 96 T CB -0.209 68.518 68.868 -0.235 0.000 0.870 96 T HN 0.052 nan 8.240 nan 0.000 0.445 97 F N 1.563 121.400 119.950 -0.188 0.000 2.134 97 F HA 0.072 4.599 4.527 -0.000 0.000 0.299 97 F C 2.154 177.840 175.800 -0.189 0.000 1.097 97 F CA 0.226 58.114 58.000 -0.187 0.000 1.264 97 F CB -1.243 37.604 39.000 -0.255 0.000 1.001 97 F HN 0.118 nan 8.300 nan 0.000 0.479 98 L N -0.605 120.623 121.223 0.008 0.000 2.056 98 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 98 L C 2.698 179.485 176.870 -0.138 0.000 1.078 98 L CA 1.150 55.952 54.840 -0.064 0.000 0.749 98 L CB -1.153 40.867 42.059 -0.065 0.000 0.901 98 L HN 0.092 nan 8.230 nan 0.000 0.433 99 A N 0.232 122.952 122.820 -0.166 0.000 1.933 99 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 99 A C 2.534 179.739 177.584 -0.632 0.000 1.175 99 A CA 1.775 53.662 52.037 -0.250 0.000 0.628 99 A CB -0.639 18.292 19.000 -0.115 0.000 0.814 99 A HN 0.405 nan 8.150 nan 0.000 0.444 100 A N -0.930 121.456 122.820 -0.723 0.000 1.930 100 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 100 A C 2.213 179.531 177.584 -0.443 0.000 1.175 100 A CA 1.747 53.195 52.037 -0.982 0.000 0.627 100 A CB -0.445 18.332 19.000 -0.371 0.000 0.815 100 A HN 0.506 nan 8.150 nan 0.000 0.443 101 M N -0.989 118.462 119.600 -0.249 0.000 2.254 101 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 101 M C 1.893 178.107 176.300 -0.142 0.000 1.066 101 M CA 1.312 56.520 55.300 -0.152 0.000 1.123 101 M CB -0.237 32.296 32.600 -0.111 0.000 1.388 101 M HN 0.528 nan 8.290 nan 0.000 0.425 102 N N -0.784 117.815 118.700 -0.168 0.000 2.188 102 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 102 N C 1.609 177.030 175.510 -0.148 0.000 1.018 102 N CA 1.077 54.040 53.050 -0.146 0.000 0.858 102 N CB -0.052 38.356 38.487 -0.132 0.000 0.989 102 N HN 0.349 nan 8.380 nan 0.000 0.426 103 H N -0.220 118.705 119.070 -0.243 0.000 2.319 103 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 103 H C 1.970 177.309 175.328 0.019 0.000 1.092 103 H CA 2.229 58.233 56.048 -0.073 0.000 1.302 103 H CB -0.227 29.401 29.762 -0.224 0.000 1.373 103 H HN 0.142 nan 8.280 nan 0.000 0.497 104 V N -0.996 118.947 119.914 0.049 0.000 2.427 104 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 104 V C 2.084 178.144 176.094 -0.056 0.000 1.051 104 V CA 1.843 64.166 62.300 0.037 0.000 1.048 104 V CB -0.439 31.406 31.823 0.037 0.000 0.666 104 V HN 0.304 nan 8.190 nan 0.000 0.456 105 K N -0.006 120.332 120.400 -0.103 0.000 2.001 105 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 105 K C 2.477 178.973 176.600 -0.173 0.000 1.048 105 K CA 2.006 58.223 56.287 -0.116 0.000 0.932 105 K CB -0.312 32.120 32.500 -0.113 0.000 0.715 105 K HN 0.543 nan 8.250 nan 0.000 0.437 106 Q N -0.211 119.415 119.800 -0.289 0.000 2.124 106 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 106 Q C 1.334 177.011 176.000 -0.539 0.000 0.977 106 Q CA 1.174 56.707 55.803 -0.450 0.000 0.850 106 Q CB 0.096 28.442 28.738 -0.654 0.000 0.901 106 Q HN 0.463 nan 8.270 nan 0.000 0.429 107 H N -1.690 117.274 119.070 -0.178 0.000 2.549 107 H HA 0.205 4.761 4.556 -0.000 0.000 0.279 107 H C 0.811 176.085 175.328 -0.090 0.000 1.018 107 H CA 0.624 56.573 56.048 -0.166 0.000 1.175 107 H CB 0.637 30.212 29.762 -0.312 0.000 1.485 107 H HN 0.362 nan 8.280 nan 0.000 0.543 108 G N 2.655 111.441 108.800 -0.024 0.000 2.356 108 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.296 108 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.296 108 G C 0.761 175.689 174.900 0.047 0.000 1.022 108 G CA 0.998 46.100 45.100 0.004 0.000 0.961 108 G HN 0.595 nan 8.290 nan 0.000 0.510 109 T N -3.123 111.473 114.554 0.071 0.000 2.855 109 T HA 0.805 5.154 4.350 -0.000 0.000 0.275 109 T C 0.411 175.176 174.700 0.110 0.000 1.022 109 T CA 0.109 62.283 62.100 0.123 0.000 0.977 109 T CB 1.802 70.785 68.868 0.191 0.000 1.559 109 T HN 0.495 nan 8.240 nan 0.000 0.600 110 S N 0.299 116.090 115.700 0.151 0.000 2.532 110 S HA 0.646 5.115 4.470 -0.000 0.000 0.301 110 S C -1.156 173.454 174.600 0.017 0.000 1.083 110 S CA -0.764 57.481 58.200 0.074 0.000 1.025 110 S CB 1.320 64.623 63.200 0.172 0.000 1.056 110 S HN 0.753 nan 8.310 nan 0.000 0.494 111 L N 3.843 124.998 121.223 -0.113 0.000 2.264 111 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 111 L C -0.875 175.894 176.870 -0.168 0.000 1.044 111 L CA 0.083 54.869 54.840 -0.090 0.000 0.807 111 L CB 0.194 42.191 42.059 -0.104 0.000 1.192 111 L HN 0.651 nan 8.230 nan 0.000 0.425 112 H N 6.041 125.162 119.070 0.086 0.000 2.459 112 H HA 0.459 5.015 4.556 -0.000 0.000 0.332 112 H C -1.110 174.221 175.328 0.005 0.000 1.094 112 H CA -0.709 55.433 56.048 0.158 0.000 1.224 112 H CB 2.132 32.018 29.762 0.207 0.000 1.449 112 H HN 0.399 nan 8.280 nan 0.000 0.484 113 L N 5.489 126.839 121.223 0.212 0.000 2.345 113 L HA 0.279 4.619 4.340 -0.000 0.000 0.274 113 L C -0.618 176.415 176.870 0.271 0.000 0.999 113 L CA -0.421 54.516 54.840 0.162 0.000 0.849 113 L CB 0.039 42.213 42.059 0.192 0.000 1.220 113 L HN 0.448 nan 8.230 nan 0.000 0.422 114 F N 0.621 120.560 119.950 -0.020 0.000 2.577 114 F HA 1.033 5.560 4.527 -0.000 0.000 0.318 114 F C 0.370 175.472 175.800 -1.163 0.000 1.065 114 F CA -0.858 56.850 58.000 -0.487 0.000 0.929 114 F CB 2.350 41.054 39.000 -0.493 0.000 1.237 114 F HN 0.582 nan 8.300 nan 0.000 0.468 115 G N 1.262 109.244 108.800 -1.363 0.000 2.321 115 G HA2 0.340 4.300 3.960 -0.000 0.000 0.298 115 G HA3 0.340 4.300 3.960 -0.000 0.000 0.298 115 G C -2.340 172.195 174.900 -0.608 0.000 1.385 115 G CA -1.316 43.102 45.100 -1.138 0.000 0.856 115 G HN 0.885 nan 8.290 nan 0.000 0.584 116 L N 0.158 121.312 121.223 -0.114 0.000 2.660 116 L HA 0.349 4.689 4.340 -0.000 0.000 0.272 116 L C 0.424 177.318 176.870 0.041 0.000 1.194 116 L CA -0.219 54.639 54.840 0.030 0.000 0.945 116 L CB 0.409 42.464 42.059 -0.007 0.000 1.212 116 L HN 0.497 nan 8.230 nan 0.000 0.490 117 L N 6.212 127.438 121.223 0.004 0.000 2.389 117 L HA 0.447 4.787 4.340 -0.000 0.000 0.265 117 L C 0.001 176.631 176.870 -0.401 0.000 1.167 117 L CA 0.701 55.504 54.840 -0.061 0.000 1.045 117 L CB -0.610 41.481 42.059 0.054 0.000 1.351 117 L HN 0.913 nan 8.230 nan 0.000 0.419 118 S N 0.499 115.836 115.700 -0.605 0.000 2.656 118 S HA 0.366 4.836 4.470 -0.000 0.000 0.265 118 S C -0.825 173.287 174.600 -0.814 0.000 1.132 118 S CA -0.262 57.183 58.200 -1.258 0.000 0.819 118 S CB 0.812 63.417 63.200 -0.992 0.000 1.119 118 S HN 0.343 nan 8.310 nan 0.000 0.476 119 D N -0.245 119.726 120.400 -0.715 0.000 2.643 119 D HA 0.288 4.927 4.640 -0.000 0.000 0.244 119 D C 1.391 177.419 176.300 -0.454 0.000 1.257 119 D CA 0.213 53.722 54.000 -0.818 0.000 0.831 119 D CB -0.319 40.129 40.800 -0.587 0.000 1.043 119 D HN 0.724 nan 8.370 nan 0.000 0.488 120 G N 1.014 109.619 108.800 -0.325 0.000 2.440 120 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.218 120 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.218 120 G C 1.471 176.321 174.900 -0.083 0.000 1.154 120 G CA 0.951 45.954 45.100 -0.160 0.000 0.767 120 G HN 0.860 nan 8.290 nan 0.000 0.552 121 G N -1.564 107.193 108.800 -0.071 0.000 2.179 121 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.260 121 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.260 121 G C 1.167 176.184 174.900 0.194 0.000 0.977 121 G CA 0.856 46.041 45.100 0.142 0.000 0.641 121 G HN 0.720 nan 8.290 nan 0.000 0.533 122 V N -0.269 119.663 119.914 0.029 0.000 2.426 122 V HA 0.068 4.188 4.120 -0.000 0.000 0.242 122 V C 2.074 178.041 176.094 -0.211 0.000 1.036 122 V CA 2.027 64.307 62.300 -0.034 0.000 1.044 122 V CB -0.307 31.464 31.823 -0.086 0.000 0.688 122 V HN 0.534 nan 8.190 nan 0.000 0.462 123 H N -0.655 118.264 119.070 -0.251 0.000 2.750 123 H HA 0.356 4.912 4.556 -0.000 0.000 0.263 123 H C 0.893 175.653 175.328 -0.948 0.000 0.964 123 H CA 0.938 56.730 56.048 -0.427 0.000 1.205 123 H CB 1.201 30.827 29.762 -0.227 0.000 1.454 123 H HN 0.609 nan 8.280 nan 0.000 0.503 124 S N -0.633 114.585 115.700 -0.803 0.000 2.654 124 S HA 0.216 4.685 4.470 -0.000 0.000 0.267 124 S C -1.575 172.893 174.600 -0.221 0.000 1.151 124 S CA -0.987 56.760 58.200 -0.755 0.000 0.873 124 S CB 2.882 65.963 63.200 -0.198 0.000 1.181 124 S HN 0.285 nan 8.310 nan 0.000 0.489 125 H N -0.166 118.767 119.070 -0.228 0.000 3.042 125 H HA 0.478 5.034 4.556 -0.000 0.000 0.345 125 H C 0.263 175.400 175.328 -0.317 0.000 1.052 125 H CA -0.391 55.456 56.048 -0.336 0.000 1.311 125 H CB 1.828 31.261 29.762 -0.550 0.000 1.810 125 H HN 0.726 nan 8.280 nan 0.000 0.505 126 I N 3.877 124.211 120.570 -0.393 0.000 2.530 126 I HA -0.251 3.919 4.170 -0.000 0.000 0.257 126 I C 1.532 177.366 176.117 -0.471 0.000 1.179 126 I CA 1.165 62.225 61.300 -0.400 0.000 1.440 126 I CB -0.068 37.694 38.000 -0.396 0.000 1.087 126 I HN 0.644 nan 8.210 nan 0.000 0.440 127 H N -1.078 117.942 119.070 -0.084 0.000 2.423 127 H HA -0.144 4.412 4.556 -0.000 0.000 0.297 127 H C 1.836 177.120 175.328 -0.074 0.000 1.075 127 H CA 1.203 57.170 56.048 -0.135 0.000 1.342 127 H CB -0.044 29.725 29.762 0.013 0.000 1.395 127 H HN 0.570 nan 8.280 nan 0.000 0.530 128 H N -0.152 118.898 119.070 -0.033 0.000 2.421 128 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 128 H C 2.292 177.484 175.328 -0.227 0.000 1.087 128 H CA 0.579 56.552 56.048 -0.125 0.000 1.330 128 H CB 0.264 30.095 29.762 0.114 0.000 1.388 128 H HN 0.192 nan 8.280 nan 0.000 0.526 129 L N 0.567 121.612 121.223 -0.296 0.000 2.056 129 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 129 L C 1.760 178.581 176.870 -0.081 0.000 1.078 129 L CA 1.444 55.994 54.840 -0.484 0.000 0.749 129 L CB -0.737 40.851 42.059 -0.785 0.000 0.901 129 L HN 0.140 nan 8.230 nan 0.000 0.433 130 Y N 0.410 120.679 120.300 -0.051 0.000 2.165 130 Y HA -0.124 4.426 4.550 -0.000 0.000 0.286 130 Y C 2.712 178.560 175.900 -0.085 0.000 1.155 130 Y CA 0.689 58.825 58.100 0.060 0.000 1.164 130 Y CB -1.675 36.857 38.460 0.120 0.000 0.978 130 Y HN 0.335 nan 8.280 nan 0.000 0.513 131 A N 0.145 122.954 122.820 -0.019 0.000 1.877 131 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 131 A C 2.414 179.944 177.584 -0.090 0.000 1.186 131 A CA 1.616 53.525 52.037 -0.213 0.000 0.620 131 A CB -1.154 17.442 19.000 -0.673 0.000 0.822 131 A HN 0.443 nan 8.150 nan 0.000 0.443 132 L N -0.795 120.410 121.223 -0.030 0.000 2.083 132 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 132 L C 2.578 179.385 176.870 -0.105 0.000 1.083 132 L CA 0.934 55.744 54.840 -0.051 0.000 0.752 132 L CB -0.456 41.528 42.059 -0.125 0.000 0.899 132 L HN 0.377 nan 8.230 nan 0.000 0.433 133 L N -0.606 120.562 121.223 -0.093 0.000 2.046 133 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 133 L C 2.826 179.538 176.870 -0.264 0.000 1.077 133 L CA 1.263 56.048 54.840 -0.092 0.000 0.747 133 L CB -0.397 41.713 42.059 0.086 0.000 0.896 133 L HN 0.228 nan 8.230 nan 0.000 0.432 134 R N -0.080 120.080 120.500 -0.568 0.000 2.115 134 R HA -0.190 4.150 4.340 -0.000 0.000 0.230 134 R C 2.246 178.354 176.300 -0.321 0.000 1.111 134 R CA 1.145 56.781 56.100 -0.772 0.000 0.976 134 R CB -0.125 29.568 30.300 -1.010 0.000 0.870 134 R HN 0.189 nan 8.270 nan 0.000 0.445 135 L N 0.423 121.533 121.223 -0.189 0.000 2.056 135 L HA 0.039 4.379 4.340 -0.000 0.000 0.207 135 L C 2.179 178.991 176.870 -0.096 0.000 1.078 135 L CA 2.059 56.850 54.840 -0.082 0.000 0.749 135 L CB -0.740 41.320 42.059 0.003 0.000 0.901 135 L HN 0.193 nan 8.230 nan 0.000 0.433 136 A N -0.278 122.472 122.820 -0.116 0.000 1.908 136 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 136 A C 2.460 179.984 177.584 -0.099 0.000 1.181 136 A CA 2.022 53.995 52.037 -0.107 0.000 0.627 136 A CB -1.231 17.701 19.000 -0.113 0.000 0.818 136 A HN 0.585 nan 8.150 nan 0.000 0.445 137 A N -0.522 122.233 122.820 -0.108 0.000 1.877 137 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 137 A C 2.170 179.711 177.584 -0.072 0.000 1.186 137 A CA 1.893 53.882 52.037 -0.081 0.000 0.620 137 A CB -0.486 18.471 19.000 -0.070 0.000 0.822 137 A HN 0.467 nan 8.150 nan 0.000 0.443 138 K N -0.577 119.772 120.400 -0.085 0.000 2.103 138 K HA -0.161 4.158 4.320 -0.000 0.000 0.207 138 K C 1.161 177.730 176.600 -0.052 0.000 1.048 138 K CA 1.473 57.723 56.287 -0.062 0.000 0.930 138 K CB -0.060 32.403 32.500 -0.061 0.000 0.716 138 K HN 0.341 nan 8.250 nan 0.000 0.444 139 E N -0.605 119.559 120.200 -0.059 0.000 2.489 139 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 139 E C 0.613 177.176 176.600 -0.061 0.000 1.057 139 E CA 0.559 56.924 56.400 -0.058 0.000 0.866 139 E CB 0.280 29.942 29.700 -0.063 0.000 0.916 139 E HN 0.523 nan 8.360 nan 0.000 0.500 140 G N 1.235 109.999 108.800 -0.060 0.000 2.272 140 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.280 140 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.280 140 G C 0.208 175.068 174.900 -0.068 0.000 1.067 140 G CA 0.370 45.435 45.100 -0.058 0.000 0.902 140 G HN 0.146 nan 8.290 nan 0.000 0.500 141 V N 2.555 122.421 119.914 -0.079 0.000 2.372 141 V HA 0.202 4.322 4.120 -0.000 0.000 0.261 141 V C 1.843 177.875 176.094 -0.103 0.000 1.055 141 V CA -0.073 62.172 62.300 -0.092 0.000 0.930 141 V CB 1.047 32.808 31.823 -0.104 0.000 1.031 141 V HN 0.600 nan 8.190 nan 0.000 0.479 142 K N 5.948 126.293 120.400 -0.091 0.000 1.980 142 K HA -0.171 4.148 4.320 -0.000 0.000 0.223 142 K C 0.598 177.107 176.600 -0.151 0.000 1.052 142 K CA 1.363 57.594 56.287 -0.093 0.000 0.974 142 K CB -0.195 32.268 32.500 -0.062 0.000 0.734 142 K HN 0.478 nan 8.250 nan 0.000 0.447 143 R N 1.373 121.764 120.500 -0.183 0.000 2.205 143 R HA 0.358 4.698 4.340 -0.000 0.000 0.342 143 R C -0.975 174.986 176.300 -0.565 0.000 1.058 143 R CA -0.341 55.534 56.100 -0.375 0.000 0.904 143 R CB 1.340 31.531 30.300 -0.181 0.000 1.089 143 R HN 0.013 nan 8.270 nan 0.000 0.471 144 V N 4.680 124.168 119.914 -0.711 0.000 2.444 144 V HA 0.354 4.474 4.120 -0.000 0.000 0.294 144 V C -1.011 174.658 176.094 -0.707 0.000 1.022 144 V CA -0.963 61.005 62.300 -0.553 0.000 0.850 144 V CB 1.103 32.762 31.823 -0.273 0.000 0.992 144 V HN 0.558 nan 8.190 nan 0.000 0.426 145 Y N 4.425 124.638 120.300 -0.145 0.000 2.364 145 Y HA 0.693 5.243 4.550 -0.000 0.000 0.340 145 Y C -0.082 175.776 175.900 -0.070 0.000 0.975 145 Y CA -1.125 56.903 58.100 -0.121 0.000 1.089 145 Y CB 1.753 40.131 38.460 -0.137 0.000 1.192 145 Y HN 0.475 nan 8.280 nan 0.000 0.454 146 I N 4.127 124.726 120.570 0.048 0.000 2.336 146 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 146 I C -0.399 175.686 176.117 -0.054 0.000 0.991 146 I CA -0.361 60.979 61.300 0.067 0.000 1.227 146 I CB 0.633 38.693 38.000 0.100 0.000 1.366 146 I HN 0.522 nan 8.210 nan 0.000 0.466 147 H N 5.458 124.667 119.070 0.233 0.000 2.725 147 H HA 0.372 4.928 4.556 -0.000 0.000 0.283 147 H C 0.225 175.587 175.328 0.057 0.000 1.110 147 H CA -0.505 55.665 56.048 0.204 0.000 1.289 147 H CB 1.335 31.268 29.762 0.285 0.000 1.400 147 H HN 0.779 nan 8.280 nan 0.000 0.493 148 G N 2.353 111.261 108.800 0.180 0.000 2.372 148 G HA2 0.318 4.278 3.960 -0.000 0.000 0.283 148 G HA3 0.318 4.278 3.960 -0.000 0.000 0.283 148 G C -0.642 174.437 174.900 0.299 0.000 1.177 148 G CA -0.325 44.851 45.100 0.126 0.000 0.842 148 G HN 0.291 nan 8.290 nan 0.000 0.503 149 F N 2.208 122.202 119.950 0.073 0.000 2.361 149 F HA 0.351 4.878 4.527 -0.000 0.000 0.364 149 F C 0.658 176.463 175.800 0.009 0.000 1.120 149 F CA -1.692 56.317 58.000 0.016 0.000 1.102 149 F CB 1.119 40.100 39.000 -0.031 0.000 1.183 149 F HN 0.148 nan 8.300 nan 0.000 0.476 150 L N 3.551 124.892 121.223 0.197 0.000 2.410 150 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 150 L C 1.140 178.038 176.870 0.047 0.000 1.152 150 L CA -0.159 54.750 54.840 0.115 0.000 0.855 150 L CB 0.346 42.483 42.059 0.131 0.000 1.129 150 L HN 0.491 nan 8.230 nan 0.000 0.463 151 D N 2.551 122.949 120.400 -0.002 0.000 1.850 151 D HA 0.028 4.668 4.640 -0.000 0.000 0.296 151 D C 1.494 177.764 176.300 -0.050 0.000 1.035 151 D CA 1.367 55.331 54.000 -0.060 0.000 0.860 151 D CB 0.077 40.804 40.800 -0.122 0.000 1.144 151 D HN 0.744 nan 8.370 nan 0.000 0.423 152 G N -0.096 108.698 108.800 -0.011 0.000 2.179 152 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 152 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 152 G C 1.219 176.109 174.900 -0.016 0.000 0.977 152 G CA 0.885 45.993 45.100 0.014 0.000 0.641 152 G HN 0.483 nan 8.290 nan 0.000 0.533 153 R N -0.629 119.831 120.500 -0.067 0.000 2.257 153 R HA 0.176 4.516 4.340 -0.000 0.000 0.195 153 R C 1.014 177.281 176.300 -0.054 0.000 0.921 153 R CA 0.653 56.700 56.100 -0.088 0.000 1.069 153 R CB 0.312 30.475 30.300 -0.229 0.000 1.115 153 R HN 0.240 nan 8.270 nan 0.000 0.571 154 D N 0.387 120.742 120.400 -0.076 0.000 2.398 154 D HA 0.069 4.709 4.640 -0.000 0.000 0.210 154 D C 0.350 176.625 176.300 -0.043 0.000 1.094 154 D CA 0.444 54.392 54.000 -0.086 0.000 0.839 154 D CB 1.214 41.951 40.800 -0.104 0.000 0.963 154 D HN 0.097 nan 8.370 nan 0.000 0.506 155 V N -3.677 116.233 119.914 -0.007 0.000 3.112 155 V HA 0.768 4.888 4.120 -0.000 0.000 0.310 155 V C 0.540 176.671 176.094 0.062 0.000 1.364 155 V CA -1.094 61.233 62.300 0.043 0.000 1.058 155 V CB 0.609 32.487 31.823 0.092 0.000 1.079 155 V HN -0.043 nan 8.190 nan 0.000 0.463 156 G N 0.889 109.736 108.800 0.078 0.000 2.391 156 G HA2 0.352 4.312 3.960 -0.000 0.000 0.234 156 G HA3 0.352 4.312 3.960 -0.000 0.000 0.234 156 G C -1.004 173.925 174.900 0.048 0.000 1.284 156 G CA 0.020 45.150 45.100 0.049 0.000 0.873 156 G HN 0.806 nan 8.290 nan 0.000 0.549 157 P HA -0.090 nan 4.420 nan 0.000 0.225 157 P C 0.438 177.711 177.300 -0.045 0.000 1.148 157 P CA 1.196 64.307 63.100 0.018 0.000 0.779 157 P CB 0.429 32.143 31.700 0.024 0.000 0.780 158 Q N -0.675 119.053 119.800 -0.119 0.000 2.805 158 Q HA 0.162 4.502 4.340 -0.000 0.000 0.360 158 Q C 0.281 176.314 176.000 0.055 0.000 0.832 158 Q CA -0.057 55.649 55.803 -0.162 0.000 1.020 158 Q CB 0.550 28.882 28.738 -0.676 0.000 1.444 158 Q HN 0.124 nan 8.270 nan 0.000 0.391 159 T N -4.459 110.177 114.554 0.137 0.000 3.054 159 T HA 0.263 4.613 4.350 -0.000 0.000 0.255 159 T C 1.782 176.583 174.700 0.168 0.000 1.035 159 T CA 0.462 62.631 62.100 0.115 0.000 0.941 159 T CB 0.434 69.392 68.868 0.151 0.000 1.026 159 T HN 0.262 nan 8.240 nan 0.000 0.533 160 A N 3.253 126.247 122.820 0.290 0.000 1.903 160 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 160 A C 0.186 177.865 177.584 0.158 0.000 1.191 160 A CA 1.648 53.864 52.037 0.298 0.000 0.638 160 A CB -1.804 17.330 19.000 0.222 0.000 0.823 160 A HN 0.452 nan 8.150 nan 0.000 0.451 161 P HA -0.271 nan 4.420 nan 0.000 0.218 161 P C 1.621 178.903 177.300 -0.030 0.000 1.154 161 P CA 1.961 65.062 63.100 0.001 0.000 0.872 161 P CB -0.257 31.442 31.700 -0.001 0.000 0.790 162 Q N -2.207 117.523 119.800 -0.117 0.000 2.172 162 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 162 Q C 1.523 177.397 176.000 -0.209 0.000 0.964 162 Q CA 1.287 56.966 55.803 -0.208 0.000 0.855 162 Q CB -1.003 27.536 28.738 -0.331 0.000 0.918 162 Q HN 0.238 nan 8.270 nan 0.000 0.444 163 Y N 1.029 121.363 120.300 0.056 0.000 2.286 163 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 163 Y C 2.086 178.040 175.900 0.090 0.000 1.124 163 Y CA 0.417 58.563 58.100 0.078 0.000 1.178 163 Y CB -0.086 38.406 38.460 0.054 0.000 1.010 163 Y HN 0.034 nan 8.280 nan 0.000 0.536 164 I N -0.107 120.577 120.570 0.190 0.000 2.179 164 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 164 I C 2.441 178.605 176.117 0.078 0.000 1.088 164 I CA 1.446 62.820 61.300 0.123 0.000 1.357 164 I CB -0.235 37.806 38.000 0.068 0.000 1.051 164 I HN 0.047 nan 8.210 nan 0.000 0.409 165 K N 1.394 121.817 120.400 0.038 0.000 2.009 165 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 165 K C 2.017 178.624 176.600 0.011 0.000 1.049 165 K CA 1.916 58.207 56.287 0.007 0.000 0.929 165 K CB -0.316 32.172 32.500 -0.019 0.000 0.714 165 K HN 0.314 nan 8.250 nan 0.000 0.440 166 E N -0.298 119.927 120.200 0.043 0.000 2.077 166 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 166 E C 1.957 178.569 176.600 0.020 0.000 0.989 166 E CA 1.234 57.662 56.400 0.047 0.000 0.800 166 E CB -0.192 29.603 29.700 0.158 0.000 0.746 166 E HN 0.286 nan 8.360 nan 0.000 0.452 167 L N 1.343 122.655 121.223 0.148 0.000 2.042 167 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 167 L C 2.180 179.051 176.870 0.003 0.000 1.076 167 L CA 1.851 56.781 54.840 0.149 0.000 0.749 167 L CB -0.471 41.733 42.059 0.242 0.000 0.893 167 L HN 0.163 nan 8.230 nan 0.000 0.432 168 Q N -0.591 119.212 119.800 0.004 0.000 2.084 168 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 168 Q C 2.155 178.107 176.000 -0.080 0.000 0.978 168 Q CA 2.036 57.824 55.803 -0.024 0.000 0.844 168 Q CB -0.155 28.576 28.738 -0.011 0.000 0.898 168 Q HN 0.648 nan 8.270 nan 0.000 0.426 169 E N 0.204 120.339 120.200 -0.109 0.000 2.077 169 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 169 E C 1.984 178.424 176.600 -0.267 0.000 0.989 169 E CA 0.714 57.019 56.400 -0.158 0.000 0.800 169 E CB 0.167 29.778 29.700 -0.148 0.000 0.746 169 E HN 0.070 nan 8.360 nan 0.000 0.452 170 K N 0.695 120.874 120.400 -0.369 0.000 2.057 170 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 170 K C 2.108 178.444 176.600 -0.440 0.000 1.049 170 K CA 0.888 56.807 56.287 -0.612 0.000 0.931 170 K CB -0.440 31.553 32.500 -0.846 0.000 0.714 170 K HN 0.204 nan 8.250 nan 0.000 0.440 171 I N 1.272 121.725 120.570 -0.195 0.000 2.127 171 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 171 I C 2.397 178.461 176.117 -0.089 0.000 1.075 171 I CA 1.429 62.686 61.300 -0.072 0.000 1.334 171 I CB -0.187 37.796 38.000 -0.029 0.000 1.040 171 I HN 0.166 nan 8.210 nan 0.000 0.405 172 K N 0.218 120.549 120.400 -0.115 0.000 2.063 172 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 172 K C 2.060 178.588 176.600 -0.119 0.000 1.048 172 K CA 1.651 57.880 56.287 -0.097 0.000 0.928 172 K CB -0.264 32.179 32.500 -0.096 0.000 0.713 172 K HN 0.418 nan 8.250 nan 0.000 0.442 173 E N -0.232 119.838 120.200 -0.217 0.000 2.072 173 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 173 E C 1.543 178.049 176.600 -0.157 0.000 0.982 173 E CA 0.946 57.198 56.400 -0.248 0.000 0.803 173 E CB 0.085 29.532 29.700 -0.421 0.000 0.755 173 E HN 0.273 nan 8.360 nan 0.000 0.453 174 Y N -0.361 119.886 120.300 -0.088 0.000 2.519 174 Y HA 0.192 4.742 4.550 -0.000 0.000 0.287 174 Y C 1.679 177.541 175.900 -0.064 0.000 1.128 174 Y CA 0.741 58.795 58.100 -0.076 0.000 1.282 174 Y CB 0.048 38.459 38.460 -0.082 0.000 1.027 174 Y HN 0.219 nan 8.280 nan 0.000 0.551 175 G N 0.327 109.164 108.800 0.062 0.000 2.176 175 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.252 175 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.252 175 G C -0.279 174.626 174.900 0.008 0.000 1.024 175 G CA 0.461 45.572 45.100 0.019 0.000 0.755 175 G HN 0.340 nan 8.290 nan 0.000 0.507 176 V N -1.277 118.648 119.914 0.018 0.000 3.077 176 V HA 0.901 5.021 4.120 -0.000 0.000 0.299 176 V C 0.279 176.355 176.094 -0.031 0.000 1.276 176 V CA 0.921 63.205 62.300 -0.027 0.000 0.993 176 V CB 2.027 33.825 31.823 -0.041 0.000 1.076 176 V HN 2.375 nan 8.190 nan 0.000 0.434 177 G N 4.101 112.845 108.800 -0.094 0.000 2.674 177 G HA2 0.157 4.117 3.960 -0.000 0.000 0.686 177 G HA3 0.157 4.117 3.960 -0.000 0.000 0.686 177 G C -1.143 173.725 174.900 -0.053 0.000 1.195 177 G CA -0.152 44.895 45.100 -0.089 0.000 0.776 177 G HN 0.977 nan 8.290 nan 0.000 0.654 178 E N -0.045 120.142 120.200 -0.022 0.000 2.311 178 E HA 0.348 4.698 4.350 -0.000 0.000 0.281 178 E C -0.229 176.437 176.600 0.110 0.000 0.905 178 E CA -0.856 55.590 56.400 0.076 0.000 0.778 178 E CB 1.829 31.636 29.700 0.179 0.000 1.240 178 E HN 0.557 nan 8.360 nan 0.000 0.410 179 I N 2.877 123.493 120.570 0.077 0.000 2.505 179 I HA 0.047 4.217 4.170 -0.000 0.000 0.287 179 I C 1.034 177.179 176.117 0.047 0.000 1.104 179 I CA 0.444 61.779 61.300 0.058 0.000 1.387 179 I CB 0.973 39.010 38.000 0.061 0.000 1.404 179 I HN 0.686 nan 8.210 nan 0.000 0.528 180 A N 4.790 127.593 122.820 -0.028 0.000 1.963 180 A HA 0.193 4.513 4.320 -0.000 0.000 0.207 180 A C 0.892 178.489 177.584 0.022 0.000 1.243 180 A CA 0.971 52.975 52.037 -0.055 0.000 0.728 180 A CB 0.161 19.028 19.000 -0.222 0.000 0.895 180 A HN 0.659 nan 8.150 nan 0.000 0.467 181 T N -2.806 111.780 114.554 0.055 0.000 2.883 181 T HA 0.683 5.033 4.350 -0.000 0.000 0.301 181 T C -1.181 173.625 174.700 0.176 0.000 1.158 181 T CA -0.609 61.592 62.100 0.170 0.000 1.007 181 T CB 1.354 70.404 68.868 0.304 0.000 1.186 181 T HN 0.158 nan 8.240 nan 0.000 0.499 182 L N 2.248 123.565 121.223 0.158 0.000 2.439 182 L HA 0.739 5.079 4.340 -0.000 0.000 0.270 182 L C -0.410 176.543 176.870 0.139 0.000 0.972 182 L CA -0.777 54.153 54.840 0.150 0.000 0.836 182 L CB 2.123 44.234 42.059 0.086 0.000 1.255 182 L HN 1.077 nan 8.230 nan 0.000 0.404 183 S N 1.431 117.237 115.700 0.178 0.000 2.546 183 S HA 0.733 5.203 4.470 -0.000 0.000 0.274 183 S C -0.229 174.453 174.600 0.137 0.000 1.121 183 S CA -0.534 57.733 58.200 0.113 0.000 0.887 183 S CB 1.952 65.174 63.200 0.036 0.000 1.094 183 S HN 0.691 nan 8.310 nan 0.000 0.474 184 G N 1.699 110.600 108.800 0.168 0.000 2.441 184 G HA2 0.313 4.273 3.960 -0.000 0.000 0.243 184 G HA3 0.313 4.273 3.960 -0.000 0.000 0.243 184 G C 0.963 175.912 174.900 0.081 0.000 1.281 184 G CA -0.737 44.457 45.100 0.156 0.000 0.854 184 G HN 0.999 nan 8.290 nan 0.000 0.560 185 R N 1.347 121.834 120.500 -0.022 0.000 2.303 185 R HA -0.186 4.153 4.340 -0.000 0.000 0.225 185 R C 1.580 177.773 176.300 -0.178 0.000 1.114 185 R CA 1.139 57.166 56.100 -0.123 0.000 1.007 185 R CB -0.430 29.787 30.300 -0.138 0.000 0.861 185 R HN 0.631 nan 8.270 nan 0.000 0.471 186 Y N 0.773 120.898 120.300 -0.291 0.000 2.333 186 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 186 Y C 1.014 176.614 175.900 -0.500 0.000 1.144 186 Y CA 1.316 59.170 58.100 -0.410 0.000 1.228 186 Y CB 0.076 38.263 38.460 -0.454 0.000 0.985 186 Y HN -0.012 nan 8.280 nan 0.000 0.542 187 Y N -1.714 118.518 120.300 -0.114 0.000 2.314 187 Y HA -0.023 4.527 4.550 -0.000 0.000 0.294 187 Y C 2.736 178.441 175.900 -0.326 0.000 1.139 187 Y CA 0.962 58.947 58.100 -0.192 0.000 1.162 187 Y CB -0.660 37.746 38.460 -0.090 0.000 1.121 187 Y HN 0.060 nan 8.280 nan 0.000 0.529 188 S N -0.627 114.891 115.700 -0.304 0.000 2.522 188 S HA 0.029 4.499 4.470 -0.000 0.000 0.227 188 S C 0.955 175.205 174.600 -0.584 0.000 0.986 188 S CA 0.556 58.354 58.200 -0.670 0.000 0.929 188 S CB -0.266 61.998 63.200 -1.559 0.000 0.769 188 S HN 0.351 nan 8.310 nan 0.000 0.529 189 M N 2.166 121.521 119.600 -0.407 0.000 3.101 189 M HA 0.362 4.842 4.480 -0.000 0.000 0.307 189 M C -0.802 175.326 176.300 -0.286 0.000 1.315 189 M CA -0.316 54.819 55.300 -0.274 0.000 0.734 189 M CB 0.742 33.203 32.600 -0.231 0.000 1.392 189 M HN 0.115 nan 8.290 nan 0.000 0.496 190 D N 0.797 121.005 120.400 -0.321 0.000 2.313 190 D HA 0.261 4.901 4.640 -0.000 0.000 0.247 190 D C 0.871 176.998 176.300 -0.287 0.000 1.094 190 D CA -0.032 53.752 54.000 -0.360 0.000 0.925 190 D CB 0.945 41.471 40.800 -0.457 0.000 1.188 190 D HN 0.500 nan 8.370 nan 0.000 0.430 191 R N 0.512 120.868 120.500 -0.240 0.000 2.549 191 R HA 0.290 4.630 4.340 -0.000 0.000 0.399 191 R C -0.643 175.560 176.300 -0.160 0.000 0.964 191 R CA -0.412 55.587 56.100 -0.168 0.000 1.173 191 R CB 0.291 30.555 30.300 -0.059 0.000 1.535 191 R HN 0.131 nan 8.270 nan 0.000 0.551 192 D N 1.809 122.077 120.400 -0.220 0.000 2.559 192 D HA 0.134 4.774 4.640 -0.000 0.000 0.234 192 D C -0.438 175.710 176.300 -0.253 0.000 1.226 192 D CA -0.275 53.621 54.000 -0.172 0.000 0.830 192 D CB 0.734 41.463 40.800 -0.118 0.000 1.028 192 D HN 0.087 nan 8.370 nan 0.000 0.492 193 K N 0.720 120.872 120.400 -0.413 0.000 3.012 193 K HA -0.201 4.119 4.320 -0.000 0.000 0.259 193 K C -0.336 175.873 176.600 -0.651 0.000 0.989 193 K CA 0.464 56.371 56.287 -0.633 0.000 0.728 193 K CB -0.675 31.755 32.500 -0.117 0.000 1.260 193 K HN 0.031 nan 8.250 nan 0.000 0.480 194 R N 0.016 120.163 120.500 -0.589 0.000 3.235 194 R HA 0.049 4.389 4.340 -0.000 0.000 0.232 194 R C 0.199 176.277 176.300 -0.369 0.000 1.475 194 R CA -0.123 55.765 56.100 -0.353 0.000 1.405 194 R CB -0.505 29.610 30.300 -0.308 0.000 1.266 194 R HN 0.337 nan 8.270 nan 0.000 0.650 195 W N 0.282 121.570 121.300 -0.020 0.000 2.424 195 W HA -0.149 4.510 4.660 -0.000 0.000 0.264 195 W C 1.107 177.575 176.519 -0.085 0.000 1.229 195 W CA 0.489 57.852 57.345 0.031 0.000 1.208 195 W CB 0.102 29.647 29.460 0.142 0.000 1.127 195 W HN 0.335 nan 8.180 nan 0.000 0.588 196 D N -0.419 120.011 120.400 0.051 0.000 2.183 196 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 196 D C 2.071 178.359 176.300 -0.020 0.000 0.969 196 D CA 1.066 55.057 54.000 -0.016 0.000 0.842 196 D CB -0.174 40.632 40.800 0.010 0.000 0.957 196 D HN 0.163 nan 8.370 nan 0.000 0.484 197 R N 0.027 120.500 120.500 -0.045 0.000 2.062 197 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 197 R C 2.376 178.695 176.300 0.032 0.000 1.136 197 R CA 0.791 56.895 56.100 0.006 0.000 0.948 197 R CB -0.432 29.679 30.300 -0.315 0.000 0.845 197 R HN 0.057 nan 8.270 nan 0.000 0.430 198 V N 1.349 121.214 119.914 -0.080 0.000 2.282 198 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 198 V C 2.292 178.369 176.094 -0.028 0.000 1.057 198 V CA 2.240 64.525 62.300 -0.025 0.000 1.032 198 V CB -0.610 31.291 31.823 0.129 0.000 0.645 198 V HN 0.416 nan 8.190 nan 0.000 0.447 199 E N 0.332 120.378 120.200 -0.257 0.000 2.085 199 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 199 E C 2.286 178.792 176.600 -0.157 0.000 0.994 199 E CA 1.762 57.829 56.400 -0.554 0.000 0.801 199 E CB -0.144 28.952 29.700 -1.006 0.000 0.743 199 E HN 0.568 nan 8.360 nan 0.000 0.453 200 K N -0.230 120.114 120.400 -0.094 0.000 2.063 200 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 200 K C 1.991 178.548 176.600 -0.072 0.000 1.048 200 K CA 1.357 57.598 56.287 -0.077 0.000 0.928 200 K CB -0.180 32.262 32.500 -0.096 0.000 0.713 200 K HN 0.213 nan 8.250 nan 0.000 0.442 201 A N -0.094 122.700 122.820 -0.044 0.000 1.898 201 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 201 A C 2.035 179.603 177.584 -0.027 0.000 1.181 201 A CA 1.340 53.332 52.037 -0.075 0.000 0.620 201 A CB -0.845 18.061 19.000 -0.157 0.000 0.819 201 A HN 0.513 nan 8.150 nan 0.000 0.442 202 Y N 0.676 120.907 120.300 -0.116 0.000 2.097 202 Y HA -0.213 4.338 4.550 0.000 0.000 0.282 202 Y C 2.517 178.390 175.900 -0.045 0.000 1.152 202 Y CA 2.173 60.197 58.100 -0.126 0.000 1.136 202 Y CB -0.210 38.181 38.460 -0.114 0.000 0.975 202 Y HN 0.222 nan 8.280 nan 0.000 0.498 203 R N -0.187 120.388 120.500 0.124 0.000 2.148 203 R HA -0.096 4.244 4.340 -0.000 0.000 0.227 203 R C 2.373 178.717 176.300 0.074 0.000 1.103 203 R CA 0.809 57.020 56.100 0.184 0.000 0.983 203 R CB -0.467 29.975 30.300 0.237 0.000 0.874 203 R HN 0.450 nan 8.270 nan 0.000 0.451 204 A N 1.179 124.004 122.820 0.009 0.000 1.872 204 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 204 A C 2.153 179.741 177.584 0.007 0.000 1.187 204 A CA 1.011 53.058 52.037 0.017 0.000 0.614 204 A CB -0.272 18.733 19.000 0.008 0.000 0.826 204 A HN 0.134 nan 8.150 nan 0.000 0.442 205 M N -0.171 119.397 119.600 -0.054 0.000 2.254 205 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 205 M C 1.977 178.161 176.300 -0.194 0.000 1.066 205 M CA 1.782 57.023 55.300 -0.099 0.000 1.123 205 M CB -0.259 32.224 32.600 -0.194 0.000 1.388 205 M HN 0.463 nan 8.290 nan 0.000 0.425 206 V N -4.412 115.279 119.914 -0.371 0.000 3.431 206 V HA 0.017 4.137 4.120 -0.000 0.000 0.253 206 V C 0.851 176.607 176.094 -0.563 0.000 1.184 206 V CA 0.537 62.504 62.300 -0.555 0.000 1.104 206 V CB -0.520 30.707 31.823 -0.994 0.000 0.799 206 V HN 0.365 nan 8.190 nan 0.000 0.462 207 Y N 1.452 121.703 120.300 -0.082 0.000 2.527 207 Y HA 0.664 5.214 4.550 -0.000 0.000 0.247 207 Y C 1.924 177.814 175.900 -0.017 0.000 1.138 207 Y CA -0.511 57.572 58.100 -0.029 0.000 1.228 207 Y CB 0.511 38.964 38.460 -0.012 0.000 1.252 207 Y HN 0.323 nan 8.280 nan 0.000 0.531 208 G N 1.177 110.031 108.800 0.089 0.000 2.258 208 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.274 208 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.274 208 G C -0.086 174.851 174.900 0.061 0.000 1.021 208 G CA 0.315 45.456 45.100 0.067 0.000 0.798 208 G HN 0.442 nan 8.290 nan 0.000 0.507 209 E N -0.125 120.120 120.200 0.075 0.000 2.167 209 E HA 0.574 4.924 4.350 -0.000 0.000 0.284 209 E C 0.670 177.275 176.600 0.007 0.000 1.016 209 E CA 0.419 56.842 56.400 0.038 0.000 0.817 209 E CB 1.269 30.997 29.700 0.046 0.000 1.080 209 E HN 1.012 nan 8.360 nan 0.000 0.397 210 G N 3.352 112.142 108.800 -0.016 0.000 2.352 210 G HA2 0.023 3.983 3.960 -0.000 0.000 0.302 210 G HA3 0.023 3.983 3.960 -0.000 0.000 0.302 210 G C -3.017 171.858 174.900 -0.041 0.000 1.370 210 G CA -1.244 43.835 45.100 -0.035 0.000 0.918 210 G HN 0.281 nan 8.290 nan 0.000 0.610 211 P HA 0.275 nan 4.420 nan 0.000 0.261 211 P C 0.367 177.593 177.300 -0.123 0.000 1.183 211 P CA 0.438 63.486 63.100 -0.086 0.000 0.761 211 P CB 0.416 32.142 31.700 0.044 0.000 0.785 212 T N 1.309 115.670 114.554 -0.321 0.000 2.867 212 T HA 0.654 5.004 4.350 -0.000 0.000 0.282 212 T C -0.747 173.622 174.700 -0.553 0.000 1.000 212 T CA -0.569 61.375 62.100 -0.260 0.000 1.042 212 T CB 0.621 69.399 68.868 -0.150 0.000 0.973 212 T HN 0.203 nan 8.240 nan 0.000 0.465 213 Y N -0.185 120.114 120.300 -0.001 0.000 2.571 213 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 213 Y C 1.208 177.111 175.900 0.006 0.000 1.076 213 Y CA -1.423 56.678 58.100 0.000 0.000 1.029 213 Y CB 1.972 40.430 38.460 -0.003 0.000 1.308 213 Y HN 0.406 nan 8.280 nan 0.000 0.461 214 R N 0.023 120.619 120.500 0.159 0.000 2.112 214 R HA 0.019 4.359 4.340 -0.000 0.000 0.216 214 R C -0.541 175.816 176.300 0.095 0.000 1.080 214 R CA 0.696 56.853 56.100 0.095 0.000 0.996 214 R CB 0.230 30.569 30.300 0.065 0.000 0.902 214 R HN 0.598 nan 8.270 nan 0.000 0.449 215 D N 0.612 121.078 120.400 0.109 0.000 2.329 215 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 215 D C -1.926 174.385 176.300 0.019 0.000 1.088 215 D CA -2.550 51.484 54.000 0.057 0.000 0.835 215 D CB 1.990 42.813 40.800 0.040 0.000 1.078 215 D HN -0.205 nan 8.370 nan 0.000 0.495 216 P HA -0.111 nan 4.420 nan 0.000 0.216 216 P C 1.550 178.781 177.300 -0.114 0.000 1.153 216 P CA 0.984 64.062 63.100 -0.036 0.000 0.858 216 P CB 0.292 31.993 31.700 0.002 0.000 0.789 217 L N -0.465 120.705 121.223 -0.088 0.000 2.291 217 L HA -0.130 4.210 4.340 -0.000 0.000 0.214 217 L C 2.498 179.264 176.870 -0.173 0.000 1.120 217 L CA 1.213 55.980 54.840 -0.121 0.000 0.799 217 L CB -0.957 41.059 42.059 -0.072 0.000 0.925 217 L HN 0.129 nan 8.230 nan 0.000 0.446 218 E N -0.711 119.396 120.200 -0.155 0.000 2.216 218 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 218 E C 2.328 178.670 176.600 -0.430 0.000 0.988 218 E CA 1.084 57.394 56.400 -0.150 0.000 0.834 218 E CB -0.570 29.136 29.700 0.010 0.000 0.772 218 E HN 0.447 nan 8.360 nan 0.000 0.479 219 C N 1.176 120.018 119.300 -0.762 0.000 2.436 219 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 219 C C 2.514 177.082 174.990 -0.703 0.000 1.241 219 C CA 0.636 58.779 59.018 -1.458 0.000 1.721 219 C CB -0.901 26.262 27.740 -0.962 0.000 2.043 219 C HN 0.521 nan 8.230 nan 0.000 0.472 220 I N 1.058 121.346 120.570 -0.469 0.000 2.179 220 I HA -0.106 4.064 4.170 -0.000 0.000 0.242 220 I C 2.577 178.337 176.117 -0.595 0.000 1.088 220 I CA 1.631 62.633 61.300 -0.498 0.000 1.357 220 I CB -1.845 35.850 38.000 -0.508 0.000 1.051 220 I HN 0.359 nan 8.210 nan 0.000 0.409 221 E N 1.056 121.010 120.200 -0.411 0.000 2.049 221 E HA -0.252 4.098 4.350 -0.000 0.000 0.198 221 E C 1.878 178.453 176.600 -0.041 0.000 1.007 221 E CA 1.575 57.851 56.400 -0.206 0.000 0.809 221 E CB -0.586 29.055 29.700 -0.100 0.000 0.749 221 E HN 0.425 nan 8.360 nan 0.000 0.450 222 D N -0.548 119.823 120.400 -0.050 0.000 2.104 222 D HA -0.123 4.517 4.640 -0.000 0.000 0.194 222 D C 2.034 178.451 176.300 0.195 0.000 0.994 222 D CA 1.548 55.620 54.000 0.119 0.000 0.830 222 D CB -0.250 40.655 40.800 0.175 0.000 0.959 222 D HN 0.073 nan 8.370 nan 0.000 0.452 223 S N -1.630 114.109 115.700 0.065 0.000 2.368 223 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 223 S C 1.897 176.712 174.600 0.357 0.000 1.030 223 S CA 0.735 59.027 58.200 0.154 0.000 0.999 223 S CB -0.463 62.797 63.200 0.099 0.000 0.844 223 S HN 0.282 nan 8.310 nan 0.000 0.459 224 Y N 1.762 122.183 120.300 0.201 0.000 2.128 224 Y HA -0.010 4.540 4.550 -0.000 0.000 0.284 224 Y C 2.424 178.470 175.900 0.244 0.000 1.154 224 Y CA 1.013 59.300 58.100 0.311 0.000 1.149 224 Y CB -1.096 37.503 38.460 0.232 0.000 0.976 224 Y HN 0.293 nan 8.280 nan 0.000 0.505 225 K N -0.508 120.111 120.400 0.365 0.000 2.228 225 K HA -0.233 4.087 4.320 -0.000 0.000 0.205 225 K C 0.642 177.302 176.600 0.100 0.000 1.045 225 K CA 1.865 58.278 56.287 0.211 0.000 0.931 225 K CB -0.221 32.389 32.500 0.184 0.000 0.727 225 K HN 0.410 nan 8.250 nan 0.000 0.458 226 H N -1.758 117.371 119.070 0.098 0.000 2.505 226 H HA 0.203 4.759 4.556 -0.000 0.000 0.289 226 H C 0.832 176.135 175.328 -0.042 0.000 1.052 226 H CA 0.516 56.583 56.048 0.032 0.000 1.156 226 H CB 0.878 30.659 29.762 0.031 0.000 1.507 226 H HN 0.437 nan 8.280 nan 0.000 0.548 227 G N 0.657 109.472 108.800 0.024 0.000 2.189 227 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.267 227 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.267 227 G C 0.116 174.631 174.900 -0.642 0.000 0.975 227 G CA 0.243 45.169 45.100 -0.290 0.000 0.644 227 G HN 0.270 nan 8.290 nan 0.000 0.537 228 I N 1.596 122.029 120.570 -0.229 0.000 2.308 228 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 228 I C 0.260 176.438 176.117 0.102 0.000 1.078 228 I CA -1.206 60.021 61.300 -0.123 0.000 1.292 228 I CB -0.514 37.521 38.000 0.058 0.000 1.423 228 I HN -0.033 nan 8.210 nan 0.000 0.493 229 Y N 4.028 124.480 120.300 0.254 0.000 2.432 229 Y HA 0.249 4.799 4.550 -0.000 0.000 0.322 229 Y C 1.597 177.663 175.900 0.277 0.000 1.246 229 Y CA -1.273 56.977 58.100 0.250 0.000 1.268 229 Y CB 0.302 38.802 38.460 0.067 0.000 1.276 229 Y HN 0.471 nan 8.280 nan 0.000 0.499 230 D N 0.247 120.927 120.400 0.467 0.000 3.523 230 D HA -0.359 4.281 4.640 -0.000 0.000 0.258 230 D C 1.798 178.157 176.300 0.099 0.000 1.189 230 D CA 2.389 56.548 54.000 0.265 0.000 0.935 230 D CB -0.458 40.467 40.800 0.207 0.000 1.003 230 D HN 0.861 nan 8.370 nan 0.000 0.545 231 E N -0.515 119.639 120.200 -0.076 0.000 2.130 231 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 231 E C 1.293 177.580 176.600 -0.522 0.000 0.998 231 E CA 1.085 57.227 56.400 -0.430 0.000 0.806 231 E CB -0.174 29.016 29.700 -0.851 0.000 0.738 231 E HN 0.408 nan 8.360 nan 0.000 0.459 232 F N 0.138 120.124 119.950 0.061 0.000 2.639 232 F HA 0.243 4.770 4.527 -0.000 0.000 0.302 232 F C 0.140 176.044 175.800 0.174 0.000 1.097 232 F CA -0.593 57.412 58.000 0.007 0.000 1.294 232 F CB 0.519 39.380 39.000 -0.232 0.000 1.027 232 F HN -0.236 nan 8.300 nan 0.000 0.550 233 V N 3.192 123.272 119.914 0.277 0.000 2.557 233 V HA -0.141 3.979 4.120 -0.000 0.000 0.301 233 V C 0.754 176.931 176.094 0.138 0.000 1.026 233 V CA -0.262 62.158 62.300 0.199 0.000 1.137 233 V CB 0.392 32.306 31.823 0.152 0.000 0.917 233 V HN 0.213 nan 8.190 nan 0.000 0.484 234 L N 8.164 129.399 121.223 0.020 0.000 2.499 234 L HA 0.159 4.499 4.340 -0.000 0.000 0.273 234 L C -1.914 174.839 176.870 -0.194 0.000 1.195 234 L CA -1.399 53.313 54.840 -0.213 0.000 0.882 234 L CB 0.596 42.569 42.059 -0.143 0.000 1.133 234 L HN 0.489 nan 8.230 nan 0.000 0.483 235 P HA -0.024 nan 4.420 nan 0.000 0.257 235 P C -1.014 176.251 177.300 -0.059 0.000 1.189 235 P CA 0.469 63.471 63.100 -0.164 0.000 0.780 235 P CB 0.375 31.943 31.700 -0.220 0.000 0.772 236 S N 1.745 117.463 115.700 0.030 0.000 2.621 236 S HA 0.598 5.068 4.470 -0.000 0.000 0.302 236 S C -0.197 174.472 174.600 0.115 0.000 1.093 236 S CA -0.782 57.476 58.200 0.098 0.000 1.017 236 S CB 1.457 64.774 63.200 0.195 0.000 1.077 236 S HN 0.071 nan 8.310 nan 0.000 0.517 237 V N 2.689 122.674 119.914 0.118 0.000 2.495 237 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 237 V C -0.658 175.507 176.094 0.118 0.000 1.031 237 V CA -0.788 61.573 62.300 0.102 0.000 0.871 237 V CB 1.444 33.303 31.823 0.060 0.000 0.988 237 V HN 0.695 nan 8.190 nan 0.000 0.432 238 I N 5.747 126.380 120.570 0.105 0.000 2.365 238 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 238 I C 0.222 176.377 176.117 0.063 0.000 1.004 238 I CA -0.113 61.248 61.300 0.102 0.000 1.311 238 I CB 1.449 39.500 38.000 0.086 0.000 1.401 238 I HN 0.518 nan 8.210 nan 0.000 0.491 239 V N 4.607 124.556 119.914 0.057 0.000 2.919 239 V HA 0.679 4.799 4.120 -0.000 0.000 0.316 239 V C 0.285 176.400 176.094 0.034 0.000 1.077 239 V CA -1.130 61.190 62.300 0.033 0.000 0.977 239 V CB 1.920 33.753 31.823 0.016 0.000 1.039 239 V HN 0.695 nan 8.190 nan 0.000 0.441 240 R N 0.271 120.787 120.500 0.026 0.000 2.584 240 R HA 0.304 4.644 4.340 -0.000 0.000 0.253 240 R C 1.591 177.905 176.300 0.024 0.000 1.251 240 R CA 0.380 56.497 56.100 0.029 0.000 1.129 240 R CB 0.194 30.511 30.300 0.028 0.000 1.239 240 R HN 0.984 nan 8.270 nan 0.000 0.595 241 E N 0.582 120.796 120.200 0.023 0.000 2.153 241 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 241 E C 0.504 177.113 176.600 0.015 0.000 0.988 241 E CA 1.717 58.129 56.400 0.019 0.000 0.811 241 E CB 0.026 29.737 29.700 0.019 0.000 0.746 241 E HN 0.615 nan 8.360 nan 0.000 0.466 242 D N -1.073 119.336 120.400 0.015 0.000 2.336 242 D HA 0.063 4.703 4.640 -0.000 0.000 0.229 242 D C 1.327 177.632 176.300 0.009 0.000 1.061 242 D CA 0.718 54.725 54.000 0.012 0.000 0.875 242 D CB 0.196 41.004 40.800 0.013 0.000 0.904 242 D HN 0.373 nan 8.370 nan 0.000 0.525 243 G N 0.234 109.038 108.800 0.008 0.000 2.253 243 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 243 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 243 G C 0.408 175.310 174.900 0.004 0.000 0.998 243 G CA -0.081 45.021 45.100 0.002 0.000 0.621 243 G HN 0.373 nan 8.290 nan 0.000 0.524 244 R N 1.279 121.784 120.500 0.008 0.000 2.643 244 R HA 0.375 4.715 4.340 -0.000 0.000 0.270 244 R C -2.345 173.959 176.300 0.007 0.000 1.061 244 R CA -1.842 54.264 56.100 0.009 0.000 1.107 244 R CB -0.390 29.917 30.300 0.011 0.000 0.999 244 R HN 0.203 nan 8.270 nan 0.000 0.460 245 P HA -0.039 nan 4.420 nan 0.000 0.268 245 P C 0.965 178.252 177.300 -0.022 0.000 1.208 245 P CA -0.076 63.025 63.100 0.003 0.000 0.777 245 P CB 0.496 32.202 31.700 0.009 0.000 0.875 246 V N 0.952 120.850 119.914 -0.026 0.000 2.490 246 V HA -0.023 4.097 4.120 -0.000 0.000 0.250 246 V C 0.960 176.908 176.094 -0.244 0.000 1.061 246 V CA 2.518 64.784 62.300 -0.057 0.000 1.064 246 V CB -0.949 30.874 31.823 0.000 0.000 0.670 246 V HN 0.859 nan 8.190 nan 0.000 0.461 247 A N -1.078 121.590 122.820 -0.253 0.000 2.594 247 A HA 0.575 4.895 4.320 -0.000 0.000 0.301 247 A C -0.339 177.208 177.584 -0.061 0.000 1.022 247 A CA 0.049 51.856 52.037 -0.383 0.000 0.738 247 A CB 0.823 19.057 19.000 -1.278 0.000 1.263 247 A HN 0.222 nan 8.150 nan 0.000 0.409 248 T N -0.335 114.219 114.554 -0.001 0.000 2.908 248 T HA 0.753 5.102 4.350 -0.000 0.000 0.290 248 T C -0.130 174.572 174.700 0.004 0.000 1.034 248 T CA -0.692 61.417 62.100 0.016 0.000 1.010 248 T CB 1.058 69.906 68.868 -0.033 0.000 1.068 248 T HN 0.681 nan 8.240 nan 0.000 0.481 249 I N 2.454 122.908 120.570 -0.192 0.000 2.452 249 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 249 I C 0.515 176.600 176.117 -0.053 0.000 1.079 249 I CA -0.247 60.877 61.300 -0.293 0.000 1.387 249 I CB 0.383 38.157 38.000 -0.376 0.000 1.404 249 I HN 0.631 nan 8.210 nan 0.000 0.522 250 Q N 3.851 123.700 119.800 0.082 0.000 2.572 250 Q HA 0.338 4.678 4.340 -0.000 0.000 0.284 250 Q C -0.993 175.097 176.000 0.149 0.000 1.091 250 Q CA -1.105 54.756 55.803 0.097 0.000 0.840 250 Q CB 1.463 30.265 28.738 0.108 0.000 1.433 250 Q HN 0.431 nan 8.270 nan 0.000 0.471 251 D N 1.809 122.292 120.400 0.138 0.000 2.571 251 D HA -0.071 4.569 4.640 -0.000 0.000 0.231 251 D C 0.167 176.600 176.300 0.222 0.000 1.133 251 D CA 0.916 55.028 54.000 0.186 0.000 0.862 251 D CB 0.166 41.069 40.800 0.172 0.000 1.179 251 D HN 0.514 nan 8.370 nan 0.000 0.474 252 N N 0.643 119.517 118.700 0.290 0.000 2.753 252 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 252 N C -0.540 175.231 175.510 0.434 0.000 1.097 252 N CA 0.778 54.051 53.050 0.371 0.000 0.786 252 N CB -0.508 38.116 38.487 0.228 0.000 1.137 252 N HN 0.482 nan 8.380 nan 0.000 0.566 253 D N 0.252 120.858 120.400 0.342 0.000 2.383 253 D HA 0.564 5.204 4.640 -0.000 0.000 0.248 253 D C 0.457 176.954 176.300 0.328 0.000 1.170 253 D CA 0.092 54.305 54.000 0.354 0.000 0.977 253 D CB 0.945 41.987 40.800 0.403 0.000 1.120 253 D HN 0.292 nan 8.370 nan 0.000 0.481 254 A N 0.876 123.867 122.820 0.284 0.000 2.340 254 A HA 0.736 5.056 4.320 -0.000 0.000 0.331 254 A C -0.554 177.103 177.584 0.123 0.000 1.140 254 A CA -0.538 51.609 52.037 0.185 0.000 0.801 254 A CB 0.717 19.761 19.000 0.074 0.000 1.234 254 A HN 0.496 nan 8.150 nan 0.000 0.469 255 I N 1.648 122.209 120.570 -0.014 0.000 2.533 255 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 255 I C -1.077 174.782 176.117 -0.430 0.000 1.056 255 I CA -0.201 60.915 61.300 -0.305 0.000 1.057 255 I CB 2.110 39.736 38.000 -0.623 0.000 1.240 255 I HN 0.489 nan 8.210 nan 0.000 0.423 256 I N 6.072 126.421 120.570 -0.368 0.000 2.420 256 I HA 0.235 4.405 4.170 -0.000 0.000 0.282 256 I C -0.881 175.115 176.117 -0.202 0.000 1.019 256 I CA -0.531 60.656 61.300 -0.189 0.000 1.130 256 I CB 1.402 39.389 38.000 -0.021 0.000 1.262 256 I HN 0.389 nan 8.210 nan 0.000 0.454 257 F N 8.677 128.379 119.950 -0.413 0.000 2.405 257 F HA 0.176 4.703 4.527 -0.000 0.000 0.358 257 F C 0.450 176.312 175.800 0.104 0.000 1.151 257 F CA -1.428 56.424 58.000 -0.246 0.000 1.161 257 F CB 0.116 39.172 39.000 0.094 0.000 1.245 257 F HN 0.386 nan 8.300 nan 0.000 0.545 258 Y N 1.927 122.488 120.300 0.434 0.000 2.706 258 Y HA 0.364 4.914 4.550 -0.000 0.000 0.362 258 Y C -0.394 175.664 175.900 0.264 0.000 1.107 258 Y CA -1.046 57.254 58.100 0.334 0.000 1.477 258 Y CB -1.185 37.426 38.460 0.252 0.000 1.326 258 Y HN 0.262 nan 8.280 nan 0.000 0.499 259 N N 1.214 119.953 118.700 0.065 0.000 2.430 259 N HA 0.235 4.975 4.740 -0.000 0.000 0.292 259 N C -0.238 175.343 175.510 0.119 0.000 1.051 259 N CA -0.905 52.057 53.050 -0.147 0.000 0.917 259 N CB 0.577 38.755 38.487 -0.516 0.000 1.164 259 N HN 0.364 nan 8.380 nan 0.000 0.484 260 F N -0.599 119.497 119.950 0.243 0.000 2.678 260 F HA 0.457 4.984 4.527 -0.000 0.000 0.305 260 F C 0.647 176.600 175.800 0.256 0.000 1.090 260 F CA -0.639 57.530 58.000 0.281 0.000 1.272 260 F CB -0.034 39.093 39.000 0.211 0.000 1.060 260 F HN 0.152 nan 8.300 nan 0.000 0.576 261 R N 3.109 123.748 120.500 0.232 0.000 2.346 261 R HA 0.356 4.696 4.340 -0.000 0.000 0.311 261 R C -1.953 174.460 176.300 0.187 0.000 0.983 261 R CA -1.825 54.403 56.100 0.212 0.000 0.880 261 R CB 1.304 31.530 30.300 -0.123 0.000 1.100 261 R HN -0.116 nan 8.270 nan 0.000 0.453 262 P HA -0.090 nan 4.420 nan 0.000 0.219 262 P C 0.296 177.590 177.300 -0.009 0.000 1.154 262 P CA 0.899 64.082 63.100 0.138 0.000 0.826 262 P CB 0.154 32.024 31.700 0.283 0.000 0.795 263 D N 1.023 121.516 120.400 0.155 0.000 2.123 263 D HA -0.211 4.429 4.640 -0.000 0.000 0.196 263 D C 1.655 177.959 176.300 0.007 0.000 0.992 263 D CA 1.351 55.378 54.000 0.045 0.000 0.833 263 D CB -1.022 39.892 40.800 0.190 0.000 0.954 263 D HN 0.192 nan 8.370 nan 0.000 0.455 264 R N -0.368 120.170 120.500 0.063 0.000 2.334 264 R HA 0.430 4.770 4.340 -0.000 0.000 0.220 264 R C 1.246 177.501 176.300 -0.075 0.000 0.917 264 R CA 0.488 56.559 56.100 -0.048 0.000 1.073 264 R CB 0.494 30.708 30.300 -0.143 0.000 1.056 264 R HN 0.276 nan 8.270 nan 0.000 0.506 265 A N 0.155 122.863 122.820 -0.187 0.000 2.259 265 A HA 0.159 4.479 4.320 -0.000 0.000 0.213 265 A C 1.714 179.211 177.584 -0.144 0.000 1.209 265 A CA -0.101 51.773 52.037 -0.272 0.000 0.910 265 A CB 0.193 18.397 19.000 -1.327 0.000 0.946 265 A HN 0.102 nan 8.150 nan 0.000 0.497 266 I N -0.144 120.342 120.570 -0.140 0.000 2.252 266 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 266 I C 2.632 178.817 176.117 0.114 0.000 1.102 266 I CA 1.306 62.610 61.300 0.007 0.000 1.385 266 I CB -0.408 37.570 38.000 -0.036 0.000 1.064 266 I HN 0.350 nan 8.210 nan 0.000 0.414 267 Q N 0.517 120.363 119.800 0.077 0.000 2.002 267 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 267 Q C 2.426 178.577 176.000 0.251 0.000 0.988 267 Q CA 1.954 57.854 55.803 0.162 0.000 0.843 267 Q CB -0.296 28.324 28.738 -0.197 0.000 0.908 267 Q HN 0.459 nan 8.270 nan 0.000 0.420 268 I N 0.194 120.866 120.570 0.169 0.000 2.493 268 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 268 I C 1.930 178.251 176.117 0.340 0.000 1.160 268 I CA 1.058 62.480 61.300 0.203 0.000 1.445 268 I CB 0.056 38.111 38.000 0.092 0.000 1.086 268 I HN 0.010 nan 8.210 nan 0.000 0.433 269 S N 0.396 116.321 115.700 0.374 0.000 2.383 269 S HA -0.127 4.343 4.470 -0.000 0.000 0.227 269 S C 1.745 176.327 174.600 -0.030 0.000 1.026 269 S CA 1.644 60.014 58.200 0.285 0.000 0.981 269 S CB -0.551 62.931 63.200 0.470 0.000 0.818 269 S HN 0.598 nan 8.310 nan 0.000 0.472 270 N N 0.424 119.155 118.700 0.051 0.000 2.188 270 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 270 N C 1.543 176.892 175.510 -0.267 0.000 1.018 270 N CA 1.459 54.499 53.050 -0.016 0.000 0.858 270 N CB -0.083 38.498 38.487 0.158 0.000 0.989 270 N HN 0.276 nan 8.380 nan 0.000 0.426 271 T N 0.052 114.349 114.554 -0.428 0.000 2.759 271 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 271 T C 1.270 175.432 174.700 -0.898 0.000 1.042 271 T CA 1.080 62.430 62.100 -1.249 0.000 1.140 271 T CB -0.267 68.041 68.868 -0.933 0.000 0.864 271 T HN 0.178 nan 8.240 nan 0.000 0.455 272 F N 1.388 121.154 119.950 -0.307 0.000 2.387 272 F HA 0.067 4.594 4.527 -0.000 0.000 0.294 272 F C 2.767 178.440 175.800 -0.210 0.000 1.093 272 F CA 1.030 58.959 58.000 -0.118 0.000 1.420 272 F CB -0.352 38.680 39.000 0.055 0.000 1.086 272 F HN 0.218 nan 8.300 nan 0.000 0.531 273 T N -4.106 110.340 114.554 -0.181 0.000 2.990 273 T HA 0.124 4.474 4.350 -0.000 0.000 0.250 273 T C 0.613 175.236 174.700 -0.129 0.000 1.041 273 T CA -0.257 61.739 62.100 -0.173 0.000 1.010 273 T CB -0.708 67.978 68.868 -0.304 0.000 1.003 273 T HN 0.008 nan 8.240 nan 0.000 0.499 274 N N 3.270 121.880 118.700 -0.150 0.000 2.438 274 N HA 0.016 4.756 4.740 -0.000 0.000 0.267 274 N C 1.364 176.828 175.510 -0.076 0.000 1.222 274 N CA -0.270 52.727 53.050 -0.089 0.000 0.930 274 N CB 0.902 39.379 38.487 -0.016 0.000 1.083 274 N HN 0.461 nan 8.380 nan 0.000 0.476 275 E N 2.816 122.984 120.200 -0.055 0.000 2.048 275 E HA -0.241 4.109 4.350 -0.000 0.000 0.202 275 E C 0.022 176.603 176.600 -0.033 0.000 1.021 275 E CA 1.568 57.946 56.400 -0.037 0.000 0.825 275 E CB -0.392 29.285 29.700 -0.037 0.000 0.756 275 E HN 0.627 nan 8.360 nan 0.000 0.454 276 D N 0.256 120.629 120.400 -0.046 0.000 2.441 276 D HA 0.294 4.934 4.640 -0.000 0.000 0.231 276 D C -1.268 174.986 176.300 -0.078 0.000 1.073 276 D CA -0.752 53.209 54.000 -0.064 0.000 0.850 276 D CB 0.239 40.994 40.800 -0.074 0.000 1.062 276 D HN 0.062 nan 8.370 nan 0.000 0.524 277 F N 1.994 121.751 119.950 -0.322 0.000 2.436 277 F HA 0.400 4.927 4.527 0.000 0.000 0.340 277 F C 1.052 176.572 175.800 -0.466 0.000 1.113 277 F CA -0.764 56.964 58.000 -0.454 0.000 1.022 277 F CB 1.735 40.368 39.000 -0.611 0.000 1.128 277 F HN 0.155 nan 8.300 nan 0.000 0.466 278 R N 2.286 122.203 120.500 -0.973 0.000 2.453 278 R HA 0.036 4.376 4.340 -0.000 0.000 0.233 278 R C 1.270 176.999 176.300 -0.952 0.000 0.895 278 R CA -0.008 55.640 56.100 -0.753 0.000 1.028 278 R CB 0.241 30.247 30.300 -0.491 0.000 1.255 278 R HN 0.579 nan 8.270 nan 0.000 0.571 279 E N 1.274 120.495 120.200 -1.633 0.000 2.208 279 E HA -0.165 4.185 4.350 -0.000 0.000 0.202 279 E C 0.631 176.873 176.600 -0.596 0.000 1.014 279 E CA 1.450 56.998 56.400 -1.420 0.000 0.819 279 E CB -0.244 27.988 29.700 -2.448 0.000 0.735 279 E HN 0.343 nan 8.360 nan 0.000 0.469 280 F N -2.819 116.807 119.950 -0.541 0.000 2.807 280 F HA 0.406 4.933 4.527 -0.000 0.000 0.316 280 F C -1.263 174.481 175.800 -0.094 0.000 1.162 280 F CA -1.523 56.365 58.000 -0.186 0.000 0.910 280 F CB 0.942 39.923 39.000 -0.031 0.000 1.314 280 F HN -0.396 nan 8.300 nan 0.000 0.454 281 D N 1.557 122.080 120.400 0.205 0.000 2.352 281 D HA 0.271 4.911 4.640 -0.000 0.000 0.245 281 D C 0.785 177.221 176.300 0.226 0.000 1.224 281 D CA 0.003 54.064 54.000 0.102 0.000 0.879 281 D CB 1.046 41.899 40.800 0.089 0.000 1.057 281 D HN 0.641 nan 8.370 nan 0.000 0.491 282 R N 2.106 122.599 120.500 -0.012 0.000 2.280 282 R HA 0.180 4.520 4.340 -0.000 0.000 0.207 282 R C 1.104 177.627 176.300 0.372 0.000 1.043 282 R CA 0.495 56.636 56.100 0.068 0.000 1.006 282 R CB 0.012 30.021 30.300 -0.485 0.000 0.885 282 R HN 0.628 nan 8.270 nan 0.000 0.467 283 G N 0.902 109.856 108.800 0.256 0.000 2.777 283 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.686 283 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.686 283 G C -1.908 173.209 174.900 0.361 0.000 1.177 283 G CA -0.730 44.537 45.100 0.278 0.000 0.775 283 G HN -0.070 nan 8.290 nan 0.000 0.613 284 P HA -0.119 nan 4.420 nan 0.000 0.216 284 P C 1.196 178.598 177.300 0.170 0.000 1.153 284 P CA 1.365 64.579 63.100 0.191 0.000 0.858 284 P CB 0.136 31.901 31.700 0.108 0.000 0.789 285 K N -0.141 120.397 120.400 0.230 0.000 2.551 285 K HA 0.017 4.337 4.320 -0.000 0.000 0.204 285 K C 0.562 177.270 176.600 0.180 0.000 1.033 285 K CA -0.231 56.168 56.287 0.187 0.000 1.187 285 K CB -0.668 31.972 32.500 0.233 0.000 0.900 285 K HN 0.498 nan 8.250 nan 0.000 0.499 286 H N -0.042 119.149 119.070 0.201 0.000 2.790 286 H HA 0.149 4.705 4.556 -0.000 0.000 0.358 286 H C -2.453 172.913 175.328 0.064 0.000 1.103 286 H CA -1.718 54.398 56.048 0.112 0.000 1.426 286 H CB -0.189 29.695 29.762 0.204 0.000 1.424 286 H HN -0.107 nan 8.280 nan 0.000 0.599 287 P HA 0.116 nan 4.420 nan 0.000 0.268 287 P C -0.957 176.400 177.300 0.095 0.000 1.204 287 P CA -0.092 63.053 63.100 0.076 0.000 0.768 287 P CB 1.069 32.850 31.700 0.134 0.000 0.842 288 K N 1.233 121.650 120.400 0.029 0.000 2.433 288 K HA 0.370 4.690 4.320 -0.000 0.000 0.252 288 K C -0.177 176.443 176.600 0.035 0.000 1.015 288 K CA -0.964 55.282 56.287 -0.069 0.000 0.860 288 K CB 0.908 33.233 32.500 -0.291 0.000 1.359 288 K HN 0.423 nan 8.250 nan 0.000 0.452 289 H N -0.656 118.476 119.070 0.103 0.000 2.899 289 H HA -0.157 4.399 4.556 -0.000 0.000 0.282 289 H C -0.703 174.723 175.328 0.162 0.000 1.198 289 H CA 0.204 56.323 56.048 0.118 0.000 1.140 289 H CB -1.800 28.026 29.762 0.107 0.000 1.317 289 H HN 0.287 nan 8.280 nan 0.000 0.375 290 L N 0.509 121.869 121.223 0.228 0.000 2.410 290 L HA 0.080 4.420 4.340 -0.000 0.000 0.273 290 L C 0.751 177.764 176.870 0.238 0.000 1.152 290 L CA -0.079 54.916 54.840 0.258 0.000 0.855 290 L CB 0.137 42.380 42.059 0.306 0.000 1.129 290 L HN 0.148 nan 8.230 nan 0.000 0.463 291 F N 4.687 124.638 119.950 0.001 0.000 2.462 291 F HA 0.231 4.758 4.527 0.000 0.000 0.354 291 F C -0.236 175.651 175.800 0.146 0.000 1.192 291 F CA -0.530 57.463 58.000 -0.012 0.000 1.173 291 F CB -0.025 38.712 39.000 -0.438 0.000 1.402 291 F HN 0.163 nan 8.300 nan 0.000 0.595 292 F N 5.802 125.834 119.950 0.138 0.000 2.411 292 F HA 0.526 5.053 4.527 -0.000 0.000 0.355 292 F C -0.808 175.128 175.800 0.227 0.000 1.117 292 F CA -0.474 57.622 58.000 0.160 0.000 1.139 292 F CB 0.726 39.789 39.000 0.106 0.000 1.120 292 F HN 0.031 nan 8.300 nan 0.000 0.493 293 V N 5.573 125.470 119.914 -0.028 0.000 2.495 293 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 293 V C -0.669 175.462 176.094 0.062 0.000 1.031 293 V CA -0.825 61.564 62.300 0.147 0.000 0.871 293 V CB 1.455 33.420 31.823 0.237 0.000 0.988 293 V HN 0.850 nan 8.190 nan 0.000 0.432 294 C N 5.126 124.483 119.300 0.096 0.000 2.329 294 C HA 0.358 4.818 4.460 -0.000 0.000 0.329 294 C C 1.525 176.480 174.990 -0.058 0.000 1.275 294 C CA -0.484 58.450 59.018 -0.141 0.000 1.726 294 C CB 0.954 28.245 27.740 -0.749 0.000 2.291 294 C HN 0.930 nan 8.230 nan 0.000 0.514 295 L N 3.392 124.692 121.223 0.128 0.000 2.042 295 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 295 L C 1.499 178.548 176.870 0.299 0.000 1.076 295 L CA 2.314 57.381 54.840 0.378 0.000 0.749 295 L CB -0.349 42.031 42.059 0.535 0.000 0.893 295 L HN 0.958 nan 8.230 nan 0.000 0.432 296 T N -4.878 109.726 114.554 0.083 0.000 2.831 296 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 296 T C -0.624 173.980 174.700 -0.160 0.000 1.070 296 T CA -0.701 61.473 62.100 0.123 0.000 1.010 296 T CB 0.827 69.872 68.868 0.296 0.000 1.264 296 T HN 0.188 nan 8.240 nan 0.000 0.532 297 H N 0.324 119.384 119.070 -0.016 0.000 2.929 297 H HA 0.371 4.927 4.556 -0.000 0.000 0.317 297 H C -0.312 175.117 175.328 0.168 0.000 1.031 297 H CA -0.135 55.907 56.048 -0.009 0.000 1.466 297 H CB 0.001 29.830 29.762 0.112 0.000 1.482 297 H HN 0.483 nan 8.280 nan 0.000 0.561 298 F N 1.875 121.605 119.950 -0.366 0.000 2.387 298 F HA 0.246 4.773 4.527 -0.000 0.000 0.278 298 F C 1.018 176.537 175.800 -0.469 0.000 1.010 298 F CA 0.603 58.444 58.000 -0.264 0.000 1.236 298 F CB -0.404 38.543 39.000 -0.089 0.000 1.137 298 F HN 0.518 nan 8.300 nan 0.000 0.604 299 S N -1.263 114.229 115.700 -0.348 0.000 2.567 299 S HA 0.302 4.772 4.470 -0.000 0.000 0.270 299 S C 0.084 174.637 174.600 -0.078 0.000 1.152 299 S CA -0.436 57.642 58.200 -0.205 0.000 0.835 299 S CB 1.316 64.470 63.200 -0.078 0.000 1.115 299 S HN 0.003 nan 8.310 nan 0.000 0.459 300 E N 0.997 121.250 120.200 0.089 0.000 2.268 300 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 300 E C 1.994 178.616 176.600 0.036 0.000 0.995 300 E CA 2.055 58.522 56.400 0.111 0.000 0.836 300 E CB -0.318 29.450 29.700 0.112 0.000 0.763 300 E HN 0.770 nan 8.360 nan 0.000 0.491 301 T N -2.304 112.260 114.554 0.018 0.000 2.777 301 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 301 T C 1.041 175.733 174.700 -0.013 0.000 1.040 301 T CA 0.665 62.767 62.100 0.002 0.000 1.141 301 T CB -0.543 68.331 68.868 0.011 0.000 0.868 301 T HN -0.095 nan 8.240 nan 0.000 0.444 302 V N 2.804 122.717 119.914 -0.003 0.000 2.434 302 V HA 0.421 4.541 4.120 -0.000 0.000 0.281 302 V C 1.028 177.085 176.094 -0.061 0.000 1.005 302 V CA -0.498 61.787 62.300 -0.025 0.000 1.089 302 V CB -0.863 31.000 31.823 0.067 0.000 0.978 302 V HN 0.651 nan 8.190 nan 0.000 0.474 303 A N 4.967 127.724 122.820 -0.105 0.000 2.915 303 A HA 0.667 4.987 4.320 -0.000 0.000 0.292 303 A C 0.848 178.334 177.584 -0.163 0.000 1.632 303 A CA 0.546 52.503 52.037 -0.133 0.000 1.337 303 A CB -0.557 18.372 19.000 -0.118 0.000 1.111 303 A HN 1.082 nan 8.150 nan 0.000 0.569 304 G N 0.010 108.700 108.800 -0.183 0.000 2.896 304 G HA2 0.585 4.545 3.960 -0.000 0.000 0.247 304 G HA3 0.585 4.545 3.960 -0.000 0.000 0.247 304 G C -1.278 173.340 174.900 -0.469 0.000 1.187 304 G CA -0.437 44.548 45.100 -0.191 0.000 0.837 304 G HN 0.340 nan 8.290 nan 0.000 0.559 305 Y N -1.651 118.638 120.300 -0.018 0.000 2.602 305 Y HA 0.656 5.206 4.550 -0.000 0.000 0.342 305 Y C -0.265 175.621 175.900 -0.024 0.000 1.029 305 Y CA -0.926 57.141 58.100 -0.055 0.000 1.080 305 Y CB 2.637 41.034 38.460 -0.106 0.000 1.284 305 Y HN 0.273 nan 8.280 nan 0.000 0.485 306 V N 2.073 122.059 119.914 0.121 0.000 2.378 306 V HA 0.405 4.525 4.120 -0.000 0.000 0.288 306 V C 0.563 176.623 176.094 -0.056 0.000 1.016 306 V CA -0.304 62.010 62.300 0.022 0.000 0.840 306 V CB 0.948 32.795 31.823 0.040 0.000 0.994 306 V HN 1.082 nan 8.190 nan 0.000 0.431 307 A N 4.914 127.666 122.820 -0.113 0.000 1.858 307 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 307 A C 0.648 177.871 177.584 -0.602 0.000 1.190 307 A CA 1.623 53.388 52.037 -0.454 0.000 0.617 307 A CB -0.203 18.535 19.000 -0.437 0.000 0.827 307 A HN 0.593 nan 8.150 nan 0.000 0.443 308 F N 1.083 120.958 119.950 -0.125 0.000 2.347 308 F HA 0.335 4.862 4.527 -0.000 0.000 0.366 308 F C 0.130 175.925 175.800 -0.009 0.000 1.107 308 F CA -1.037 56.925 58.000 -0.065 0.000 1.058 308 F CB 1.181 40.175 39.000 -0.009 0.000 1.236 308 F HN -0.094 nan 8.300 nan 0.000 0.456 309 K N 3.920 124.363 120.400 0.071 0.000 2.414 309 K HA 0.196 4.516 4.320 -0.000 0.000 0.272 309 K C -2.209 174.454 176.600 0.104 0.000 0.993 309 K CA -1.267 55.060 56.287 0.067 0.000 0.964 309 K CB 0.041 32.550 32.500 0.014 0.000 0.925 309 K HN 0.290 nan 8.250 nan 0.000 0.487 310 P HA 0.175 nan 4.420 nan 0.000 0.278 310 P C -0.583 176.741 177.300 0.041 0.000 1.258 310 P CA -0.417 62.727 63.100 0.073 0.000 0.811 310 P CB 0.892 32.606 31.700 0.024 0.000 1.063 311 T N -0.052 114.535 114.554 0.055 0.000 2.848 311 T HA 0.253 4.603 4.350 -0.000 0.000 0.285 311 T C -0.148 174.570 174.700 0.030 0.000 0.995 311 T CA -0.738 61.387 62.100 0.042 0.000 0.970 311 T CB 0.036 68.943 68.868 0.064 0.000 0.976 311 T HN 0.315 nan 8.240 nan 0.000 0.441 312 N N 3.387 122.094 118.700 0.012 0.000 2.407 312 N HA 0.134 4.874 4.740 -0.000 0.000 0.250 312 N C -0.583 174.943 175.510 0.025 0.000 1.236 312 N CA 0.095 53.150 53.050 0.009 0.000 0.879 312 N CB 0.393 38.883 38.487 0.005 0.000 1.088 312 N HN 0.495 nan 8.380 nan 0.000 0.450 313 L N 3.290 124.529 121.223 0.027 0.000 2.356 313 L HA 0.264 4.604 4.340 -0.000 0.000 0.264 313 L C -0.663 176.236 176.870 0.049 0.000 1.029 313 L CA -0.707 54.158 54.840 0.041 0.000 0.897 313 L CB 0.696 42.782 42.059 0.045 0.000 1.256 313 L HN 0.454 nan 8.230 nan 0.000 0.444 314 D N 2.636 123.062 120.400 0.043 0.000 2.313 314 D HA 0.106 4.746 4.640 -0.000 0.000 0.247 314 D C 0.420 176.743 176.300 0.039 0.000 1.094 314 D CA -0.145 53.883 54.000 0.048 0.000 0.925 314 D CB 0.817 41.638 40.800 0.035 0.000 1.188 314 D HN 0.286 nan 8.370 nan 0.000 0.430 315 N N 0.547 119.269 118.700 0.035 0.000 2.714 315 N HA -0.148 4.592 4.740 -0.000 0.000 0.253 315 N C -0.339 175.163 175.510 -0.015 0.000 1.024 315 N CA 0.711 53.762 53.050 0.002 0.000 0.726 315 N CB -1.333 37.158 38.487 0.006 0.000 0.908 315 N HN 0.587 nan 8.380 nan 0.000 0.542 316 T N -2.963 111.581 114.554 -0.017 0.000 2.849 316 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 316 T C 1.814 176.456 174.700 -0.097 0.000 1.004 316 T CA -0.643 61.444 62.100 -0.021 0.000 1.021 316 T CB 1.335 70.224 68.868 0.035 0.000 1.013 316 T HN 0.038 nan 8.240 nan 0.000 0.527 317 I N 2.214 122.739 120.570 -0.074 0.000 2.143 317 I HA -0.136 4.034 4.170 -0.000 0.000 0.245 317 I C 2.496 178.498 176.117 -0.193 0.000 1.068 317 I CA 2.457 63.696 61.300 -0.102 0.000 1.326 317 I CB -1.122 36.840 38.000 -0.062 0.000 1.028 317 I HN 0.952 nan 8.210 nan 0.000 0.412 318 G N -0.941 107.715 108.800 -0.240 0.000 2.469 318 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 318 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 318 G C 1.634 175.925 174.900 -1.015 0.000 1.136 318 G CA 1.025 45.852 45.100 -0.456 0.000 0.759 318 G HN 0.569 nan 8.290 nan 0.000 0.562 319 E N -0.382 119.159 120.200 -1.098 0.000 2.112 319 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 319 E C 2.676 179.066 176.600 -0.350 0.000 0.979 319 E CA 0.546 56.391 56.400 -0.925 0.000 0.814 319 E CB 0.040 29.493 29.700 -0.413 0.000 0.762 319 E HN 0.265 nan 8.360 nan 0.000 0.460 320 V N 1.397 121.188 119.914 -0.205 0.000 2.307 320 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 320 V C 2.432 178.545 176.094 0.032 0.000 1.045 320 V CA 1.321 63.607 62.300 -0.024 0.000 1.024 320 V CB -0.393 31.412 31.823 -0.029 0.000 0.651 320 V HN 0.346 nan 8.190 nan 0.000 0.449 321 L N -0.217 120.954 121.223 -0.087 0.000 2.042 321 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 321 L C 2.730 179.590 176.870 -0.017 0.000 1.076 321 L CA 2.023 56.831 54.840 -0.052 0.000 0.749 321 L CB -0.614 41.393 42.059 -0.087 0.000 0.893 321 L HN 0.389 nan 8.230 nan 0.000 0.432 322 S N -0.734 114.904 115.700 -0.103 0.000 2.368 322 S HA -0.242 4.228 4.470 -0.000 0.000 0.224 322 S C 1.924 176.519 174.600 -0.008 0.000 1.029 322 S CA 1.358 59.531 58.200 -0.046 0.000 0.988 322 S CB -0.057 63.094 63.200 -0.082 0.000 0.838 322 S HN 0.406 nan 8.310 nan 0.000 0.462 323 Q N -0.361 119.424 119.800 -0.026 0.000 2.234 323 Q HA -0.064 4.276 4.340 -0.000 0.000 0.206 323 Q C 0.939 176.844 176.000 -0.158 0.000 0.980 323 Q CA 1.268 57.025 55.803 -0.077 0.000 0.869 323 Q CB -0.087 28.588 28.738 -0.105 0.000 0.912 323 Q HN 0.685 nan 8.270 nan 0.000 0.436 324 H N -1.533 117.517 119.070 -0.034 0.000 2.537 324 H HA 0.201 4.756 4.556 -0.000 0.000 0.295 324 H C 0.704 176.024 175.328 -0.014 0.000 1.054 324 H CA 0.410 56.445 56.048 -0.023 0.000 1.156 324 H CB 0.498 30.243 29.762 -0.028 0.000 1.468 324 H HN 0.407 nan 8.280 nan 0.000 0.551 325 G N 1.578 110.413 108.800 0.059 0.000 2.225 325 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.267 325 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.267 325 G C 0.207 175.138 174.900 0.051 0.000 1.024 325 G CA 0.107 45.233 45.100 0.044 0.000 0.784 325 G HN 0.309 nan 8.290 nan 0.000 0.507 326 L N -0.878 120.381 121.223 0.059 0.000 2.379 326 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 326 L C 1.107 178.019 176.870 0.070 0.000 1.084 326 L CA -0.866 54.006 54.840 0.053 0.000 0.802 326 L CB 1.087 43.171 42.059 0.040 0.000 1.175 326 L HN 0.083 nan 8.230 nan 0.000 0.448 327 R N 2.156 122.713 120.500 0.095 0.000 2.229 327 R HA 0.243 4.582 4.340 -0.000 0.000 0.328 327 R C -0.655 175.808 176.300 0.271 0.000 1.009 327 R CA -0.446 55.758 56.100 0.174 0.000 0.864 327 R CB 1.426 31.802 30.300 0.127 0.000 1.085 327 R HN 0.587 nan 8.270 nan 0.000 0.453 328 Q N 2.959 122.885 119.800 0.211 0.000 2.345 328 Q HA 0.554 4.894 4.340 -0.000 0.000 0.268 328 Q C -1.363 174.574 176.000 -0.106 0.000 1.054 328 Q CA -1.064 54.783 55.803 0.073 0.000 0.835 328 Q CB 2.161 30.910 28.738 0.019 0.000 1.339 328 Q HN 0.372 nan 8.270 nan 0.000 0.447 329 L N 1.750 122.744 121.223 -0.382 0.000 2.385 329 L HA 0.578 4.918 4.340 -0.000 0.000 0.273 329 L C -1.424 175.273 176.870 -0.288 0.000 0.990 329 L CA -0.499 53.988 54.840 -0.589 0.000 0.821 329 L CB 1.946 43.227 42.059 -1.296 0.000 1.279 329 L HN 0.645 nan 8.230 nan 0.000 0.412 330 R N 5.946 126.336 120.500 -0.184 0.000 2.393 330 R HA 0.648 4.988 4.340 -0.000 0.000 0.310 330 R C -1.216 175.029 176.300 -0.093 0.000 0.968 330 R CA -0.586 55.441 56.100 -0.121 0.000 0.867 330 R CB 1.797 32.030 30.300 -0.112 0.000 1.124 330 R HN 0.833 nan 8.270 nan 0.000 0.450 331 I N 0.528 121.052 120.570 -0.076 0.000 2.692 331 I HA 0.701 4.870 4.170 -0.000 0.000 0.293 331 I C -1.544 174.565 176.117 -0.013 0.000 1.200 331 I CA -0.294 60.993 61.300 -0.022 0.000 1.036 331 I CB 1.981 39.943 38.000 -0.065 0.000 1.258 331 I HN 0.828 nan 8.210 nan 0.000 0.421 332 A N 5.188 128.055 122.820 0.079 0.000 2.522 332 A HA 0.506 4.825 4.320 -0.000 0.000 0.291 332 A C -1.605 176.062 177.584 0.138 0.000 1.039 332 A CA -0.683 51.398 52.037 0.073 0.000 0.643 332 A CB 1.000 20.051 19.000 0.085 0.000 1.310 332 A HN 0.791 nan 8.150 nan 0.000 0.436 333 E N 0.135 120.392 120.200 0.094 0.000 2.280 333 E HA 0.564 4.914 4.350 -0.000 0.000 0.264 333 E C 0.639 177.298 176.600 0.099 0.000 1.064 333 E CA 0.036 56.479 56.400 0.072 0.000 0.900 333 E CB 0.546 30.267 29.700 0.035 0.000 1.123 333 E HN 0.515 nan 8.360 nan 0.000 0.418 334 T N 1.259 115.843 114.554 0.049 0.000 2.522 334 T HA -0.289 4.061 4.350 -0.000 0.000 0.253 334 T C 1.365 176.139 174.700 0.123 0.000 1.218 334 T CA 2.135 64.269 62.100 0.057 0.000 1.155 334 T CB -0.535 68.347 68.868 0.023 0.000 0.855 334 T HN 0.558 nan 8.240 nan 0.000 0.435 335 E N 0.832 121.088 120.200 0.093 0.000 2.169 335 E HA -0.148 4.202 4.350 -0.000 0.000 0.202 335 E C 1.707 178.458 176.600 0.252 0.000 1.016 335 E CA 1.182 57.661 56.400 0.132 0.000 0.817 335 E CB -0.101 29.614 29.700 0.026 0.000 0.736 335 E HN 0.415 nan 8.360 nan 0.000 0.462 336 K N -0.610 119.933 120.400 0.239 0.000 2.438 336 K HA 0.066 4.386 4.320 -0.000 0.000 0.205 336 K C 1.228 178.009 176.600 0.303 0.000 1.033 336 K CA -0.299 56.214 56.287 0.376 0.000 1.089 336 K CB 0.024 32.621 32.500 0.161 0.000 0.857 336 K HN 0.145 nan 8.250 nan 0.000 0.522 337 Y N 2.691 123.048 120.300 0.094 0.000 2.242 337 Y HA -0.082 4.467 4.550 -0.000 0.000 0.291 337 Y C -1.062 174.809 175.900 -0.048 0.000 1.137 337 Y CA 1.259 59.369 58.100 0.016 0.000 1.181 337 Y CB -0.574 37.883 38.460 -0.004 0.000 0.989 337 Y HN 0.042 nan 8.280 nan 0.000 0.527 338 P HA -0.109 nan 4.420 nan 0.000 0.218 338 P C 0.637 177.698 177.300 -0.399 0.000 1.149 338 P CA 2.125 65.010 63.100 -0.357 0.000 0.817 338 P CB -0.052 31.367 31.700 -0.468 0.000 0.785 339 H N -1.678 117.407 119.070 0.026 0.000 2.403 339 H HA 0.027 4.583 4.556 -0.000 0.000 0.298 339 H C 1.793 177.032 175.328 -0.148 0.000 1.059 339 H CA 0.563 56.589 56.048 -0.036 0.000 1.363 339 H CB -0.996 28.424 29.762 -0.570 0.000 1.410 339 H HN -0.086 nan 8.280 nan 0.000 0.528 340 V N 1.354 121.233 119.914 -0.058 0.000 3.380 340 V HA -0.097 4.023 4.120 -0.000 0.000 0.268 340 V C 1.517 177.575 176.094 -0.060 0.000 1.168 340 V CA 1.801 64.115 62.300 0.023 0.000 1.156 340 V CB -0.553 31.264 31.823 -0.010 0.000 0.785 340 V HN 0.778 nan 8.190 nan 0.000 0.487 341 T N -3.693 110.770 114.554 -0.151 0.000 3.479 341 T HA 0.074 4.424 4.350 -0.000 0.000 0.197 341 T C 1.543 176.209 174.700 -0.055 0.000 0.912 341 T CA 0.802 62.807 62.100 -0.160 0.000 1.281 341 T CB -0.716 67.934 68.868 -0.364 0.000 1.588 341 T HN 0.187 nan 8.240 nan 0.000 0.389 342 F N 1.586 121.381 119.950 -0.259 0.000 2.043 342 F HA -0.074 4.453 4.527 -0.000 0.000 0.297 342 F C 1.971 177.663 175.800 -0.181 0.000 1.118 342 F CA 1.807 59.636 58.000 -0.285 0.000 1.202 342 F CB -0.490 38.212 39.000 -0.497 0.000 0.965 342 F HN 0.140 nan 8.300 nan 0.000 0.482 343 F N -0.518 119.517 119.950 0.142 0.000 2.146 343 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 343 F C 2.331 178.175 175.800 0.073 0.000 1.096 343 F CA 1.453 59.516 58.000 0.104 0.000 1.275 343 F CB -1.195 37.933 39.000 0.213 0.000 1.008 343 F HN 0.077 nan 8.300 nan 0.000 0.480 344 M N -0.227 119.539 119.600 0.276 0.000 2.159 344 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 344 M C 1.817 178.199 176.300 0.137 0.000 1.063 344 M CA 1.602 57.030 55.300 0.213 0.000 1.110 344 M CB -0.756 31.957 32.600 0.189 0.000 1.374 344 M HN -0.125 nan 8.290 nan 0.000 0.411 345 S N 0.328 116.081 115.700 0.089 0.000 2.786 345 S HA 0.313 4.783 4.470 -0.000 0.000 0.223 345 S C 0.997 175.626 174.600 0.049 0.000 0.956 345 S CA 0.584 58.870 58.200 0.143 0.000 0.961 345 S CB -1.276 61.961 63.200 0.061 0.000 0.784 345 S HN 0.872 nan 8.310 nan 0.000 0.519 346 G N 0.843 109.657 108.800 0.023 0.000 2.225 346 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.264 346 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.264 346 G C 0.777 175.597 174.900 -0.132 0.000 1.060 346 G CA 0.044 45.148 45.100 0.006 0.000 0.833 346 G HN 1.325 nan 8.290 nan 0.000 0.498 347 G N -1.386 107.185 108.800 -0.382 0.000 2.136 347 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.242 347 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.242 347 G C 0.278 174.445 174.900 -1.220 0.000 0.989 347 G CA 1.117 45.689 45.100 -0.881 0.000 0.682 347 G HN 1.366 nan 8.290 nan 0.000 0.522 348 R N -0.040 119.931 120.500 -0.881 0.000 2.407 348 R HA 0.537 4.877 4.340 -0.000 0.000 0.303 348 R C 0.996 177.091 176.300 -0.342 0.000 0.981 348 R CA -0.660 55.136 56.100 -0.506 0.000 0.905 348 R CB 0.729 30.810 30.300 -0.365 0.000 1.099 348 R HN 0.050 nan 8.270 nan 0.000 0.459 349 E N 2.352 122.569 120.200 0.029 0.000 2.057 349 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 349 E C -0.343 176.264 176.600 0.011 0.000 0.969 349 E CA 0.725 57.262 56.400 0.228 0.000 0.812 349 E CB 0.013 29.868 29.700 0.258 0.000 0.777 349 E HN 0.676 nan 8.360 nan 0.000 0.455 350 E N 1.412 121.569 120.200 -0.073 0.000 2.442 350 E HA -0.044 4.306 4.350 -0.000 0.000 0.262 350 E C -0.557 175.905 176.600 -0.230 0.000 1.004 350 E CA 0.049 56.375 56.400 -0.123 0.000 0.928 350 E CB 0.480 30.100 29.700 -0.134 0.000 0.937 350 E HN 0.036 nan 8.360 nan 0.000 0.446 351 E N 2.467 122.585 120.200 -0.137 0.000 2.374 351 E HA 0.138 4.488 4.350 -0.000 0.000 0.260 351 E C -0.621 175.887 176.600 -0.154 0.000 1.101 351 E CA -0.333 55.999 56.400 -0.113 0.000 0.907 351 E CB 0.553 30.257 29.700 0.006 0.000 1.014 351 E HN 0.305 nan 8.360 nan 0.000 0.427 352 F N 1.132 121.086 119.950 0.007 0.000 2.371 352 F HA 0.236 4.763 4.527 -0.000 0.000 0.329 352 F C -1.817 173.995 175.800 0.020 0.000 1.107 352 F CA -2.390 55.615 58.000 0.009 0.000 1.137 352 F CB 0.295 39.299 39.000 0.008 0.000 1.214 352 F HN 0.182 nan 8.300 nan 0.000 0.536 353 P HA 0.177 nan 4.420 nan 0.000 0.267 353 P C 0.493 177.876 177.300 0.137 0.000 1.209 353 P CA 0.829 64.011 63.100 0.136 0.000 0.763 353 P CB 0.471 32.233 31.700 0.103 0.000 0.816 354 G N 1.798 110.668 108.800 0.117 0.000 2.176 354 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.232 354 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.232 354 G C 0.048 175.037 174.900 0.149 0.000 0.986 354 G CA -0.209 44.962 45.100 0.118 0.000 0.643 354 G HN 0.641 nan 8.290 nan 0.000 0.522 355 E N 1.136 121.428 120.200 0.154 0.000 2.109 355 E HA 0.472 4.822 4.350 -0.000 0.000 0.278 355 E C -1.169 175.500 176.600 0.115 0.000 0.954 355 E CA -0.688 55.797 56.400 0.141 0.000 0.779 355 E CB 0.583 30.394 29.700 0.185 0.000 1.093 355 E HN 0.144 nan 8.360 nan 0.000 0.401 356 D N 3.576 124.034 120.400 0.096 0.000 2.181 356 D HA 0.403 5.043 4.640 -0.000 0.000 0.248 356 D C -0.566 175.732 176.300 -0.004 0.000 1.020 356 D CA -0.355 53.695 54.000 0.084 0.000 0.891 356 D CB 1.214 42.129 40.800 0.192 0.000 1.187 356 D HN 0.377 nan 8.370 nan 0.000 0.443 357 R N 1.263 121.792 120.500 0.050 0.000 2.628 357 R HA 0.661 5.001 4.340 -0.000 0.000 0.288 357 R C -0.600 175.787 176.300 0.145 0.000 0.980 357 R CA -0.738 55.406 56.100 0.073 0.000 0.891 357 R CB 2.071 32.438 30.300 0.113 0.000 1.188 357 R HN 0.320 nan 8.270 nan 0.000 0.450 358 I N 3.531 124.197 120.570 0.160 0.000 2.436 358 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 358 I C -1.036 175.211 176.117 0.217 0.000 1.010 358 I CA -1.149 60.235 61.300 0.140 0.000 1.098 358 I CB 1.983 40.023 38.000 0.068 0.000 1.266 358 I HN 0.334 nan 8.210 nan 0.000 0.434 359 L N 8.203 129.452 121.223 0.042 0.000 2.305 359 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 359 L C -1.080 175.734 176.870 -0.092 0.000 1.013 359 L CA -0.138 54.594 54.840 -0.180 0.000 0.819 359 L CB 1.028 42.615 42.059 -0.786 0.000 1.227 359 L HN 0.321 nan 8.230 nan 0.000 0.417 360 I N 4.342 124.896 120.570 -0.027 0.000 2.378 360 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 360 I C -0.027 176.082 176.117 -0.014 0.000 0.992 360 I CA -0.430 60.868 61.300 -0.003 0.000 1.154 360 I CB 1.324 39.345 38.000 0.036 0.000 1.315 360 I HN 0.708 nan 8.210 nan 0.000 0.448 361 N N 3.762 122.454 118.700 -0.014 0.000 2.497 361 N HA 0.147 4.887 4.740 -0.000 0.000 0.268 361 N C 0.033 175.562 175.510 0.032 0.000 1.171 361 N CA -0.125 52.922 53.050 -0.004 0.000 0.948 361 N CB 0.766 39.251 38.487 -0.003 0.000 1.069 361 N HN 0.502 nan 8.380 nan 0.000 0.460 362 S N 2.324 118.052 115.700 0.046 0.000 2.600 362 S HA 0.194 4.664 4.470 -0.000 0.000 0.265 362 S C -2.064 172.624 174.600 0.147 0.000 1.325 362 S CA -0.948 57.300 58.200 0.080 0.000 1.002 362 S CB 0.444 63.695 63.200 0.085 0.000 0.921 362 S HN 0.415 nan 8.310 nan 0.000 0.554 363 P HA 0.133 nan 4.420 nan 0.000 0.268 363 P C -0.556 176.848 177.300 0.173 0.000 1.208 363 P CA -0.253 62.965 63.100 0.196 0.000 0.777 363 P CB 0.327 32.166 31.700 0.231 0.000 0.875 364 K N 1.660 122.113 120.400 0.088 0.000 2.758 364 K HA 0.240 4.560 4.320 -0.000 0.000 0.250 364 K C -0.453 176.150 176.600 0.004 0.000 1.268 364 K CA -0.256 56.055 56.287 0.041 0.000 1.228 364 K CB -0.933 31.584 32.500 0.028 0.000 1.715 364 K HN 0.266 nan 8.250 nan 0.000 0.334 365 V N -1.481 118.411 119.914 -0.038 0.000 2.769 365 V HA 0.517 4.637 4.120 -0.000 0.000 0.312 365 V C -1.539 174.436 176.094 -0.198 0.000 1.061 365 V CA -1.804 60.434 62.300 -0.103 0.000 0.931 365 V CB 1.825 33.592 31.823 -0.094 0.000 1.010 365 V HN 0.076 nan 8.190 nan 0.000 0.433 366 P HA -0.041 nan 4.420 nan 0.000 0.214 366 P C 0.583 177.766 177.300 -0.194 0.000 1.163 366 P CA 1.800 64.835 63.100 -0.108 0.000 0.883 366 P CB -0.100 31.509 31.700 -0.151 0.000 0.788 367 T N -4.164 110.229 114.554 -0.268 0.000 2.887 367 T HA 0.392 4.741 4.350 -0.000 0.000 0.288 367 T C 0.200 174.717 174.700 -0.305 0.000 1.021 367 T CA -0.626 61.317 62.100 -0.263 0.000 1.000 367 T CB 0.999 69.791 68.868 -0.127 0.000 1.034 367 T HN -0.124 nan 8.240 nan 0.000 0.467 368 Y N 0.812 121.162 120.300 0.083 0.000 2.529 368 Y HA 0.072 4.622 4.550 -0.000 0.000 0.290 368 Y C 2.006 177.936 175.900 0.050 0.000 1.177 368 Y CA -0.181 57.960 58.100 0.067 0.000 1.305 368 Y CB -0.412 38.098 38.460 0.083 0.000 1.047 368 Y HN 0.722 nan 8.280 nan 0.000 0.522 369 D N -0.303 120.172 120.400 0.126 0.000 2.317 369 D HA -0.114 4.526 4.640 -0.000 0.000 0.211 369 D C 1.536 177.868 176.300 0.053 0.000 0.966 369 D CA 0.699 54.749 54.000 0.083 0.000 0.876 369 D CB -0.460 40.370 40.800 0.050 0.000 0.927 369 D HN 0.375 nan 8.370 nan 0.000 0.519 370 L N -0.887 120.357 121.223 0.034 0.000 2.478 370 L HA 0.114 4.454 4.340 -0.000 0.000 0.223 370 L C 1.266 178.167 176.870 0.052 0.000 1.140 370 L CA 0.462 55.312 54.840 0.015 0.000 0.842 370 L CB -0.155 41.887 42.059 -0.028 0.000 0.953 370 L HN -0.071 nan 8.230 nan 0.000 0.452 371 K N -0.509 119.953 120.400 0.104 0.000 3.098 371 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 371 K C -2.235 174.456 176.600 0.152 0.000 1.210 371 K CA -0.911 55.451 56.287 0.126 0.000 0.899 371 K CB 1.046 33.634 32.500 0.148 0.000 1.176 371 K HN -0.273 nan 8.250 nan 0.000 0.585 372 P HA -0.242 nan 4.420 nan 0.000 0.218 372 P C 0.762 178.092 177.300 0.050 0.000 1.146 372 P CA 1.154 64.306 63.100 0.086 0.000 0.813 372 P CB 0.222 31.957 31.700 0.059 0.000 0.778 373 E N -0.738 119.501 120.200 0.065 0.000 2.481 373 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 373 E C 1.055 177.658 176.600 0.004 0.000 1.047 373 E CA 0.284 56.697 56.400 0.021 0.000 0.867 373 E CB -0.646 29.157 29.700 0.170 0.000 0.858 373 E HN 0.165 nan 8.360 nan 0.000 0.513 374 M N 0.426 120.061 119.600 0.057 0.000 7.319 374 M HA -0.319 4.161 4.480 -0.000 0.000 0.345 374 M C 0.824 177.162 176.300 0.063 0.000 0.480 374 M CA 2.264 57.594 55.300 0.050 0.000 1.311 374 M CB -1.347 31.205 32.600 -0.080 0.000 0.421 374 M HN 0.123 nan 8.290 nan 0.000 1.020 375 S N -0.244 115.476 115.700 0.032 0.000 2.602 375 S HA 0.467 4.937 4.470 -0.000 0.000 0.240 375 S C 1.130 175.767 174.600 0.062 0.000 0.992 375 S CA 0.276 58.517 58.200 0.068 0.000 0.971 375 S CB 0.317 63.553 63.200 0.061 0.000 0.855 375 S HN 0.635 nan 8.310 nan 0.000 0.481 376 A N 0.846 123.658 122.820 -0.013 0.000 1.927 376 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 376 A C 1.632 179.180 177.584 -0.059 0.000 1.185 376 A CA 1.745 53.748 52.037 -0.058 0.000 0.639 376 A CB -0.811 17.984 19.000 -0.341 0.000 0.820 376 A HN 0.553 nan 8.150 nan 0.000 0.451 377 Y N -0.192 120.153 120.300 0.076 0.000 2.242 377 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 377 Y C 2.453 178.402 175.900 0.082 0.000 1.137 377 Y CA 1.586 59.728 58.100 0.069 0.000 1.181 377 Y CB -0.438 38.046 38.460 0.041 0.000 0.989 377 Y HN 0.392 nan 8.280 nan 0.000 0.527 378 E N -0.585 119.740 120.200 0.208 0.000 2.107 378 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 378 E C 2.357 179.029 176.600 0.121 0.000 0.982 378 E CA 0.961 57.447 56.400 0.143 0.000 0.809 378 E CB -0.458 29.306 29.700 0.108 0.000 0.756 378 E HN 0.153 nan 8.360 nan 0.000 0.459 379 V N 0.901 120.888 119.914 0.122 0.000 2.295 379 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 379 V C 2.099 178.261 176.094 0.113 0.000 1.049 379 V CA 2.295 64.654 62.300 0.097 0.000 1.024 379 V CB -0.762 31.116 31.823 0.092 0.000 0.648 379 V HN 0.376 nan 8.190 nan 0.000 0.447 380 T N -0.614 114.053 114.554 0.187 0.000 2.684 380 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 380 T C 1.697 176.485 174.700 0.146 0.000 1.036 380 T CA 1.752 63.971 62.100 0.199 0.000 1.148 380 T CB -0.415 68.596 68.868 0.238 0.000 0.863 380 T HN 0.442 nan 8.240 nan 0.000 0.436 381 D N 1.152 121.640 120.400 0.145 0.000 2.104 381 D HA -0.046 4.594 4.640 -0.000 0.000 0.194 381 D C 2.437 178.791 176.300 0.090 0.000 0.994 381 D CA 1.395 55.463 54.000 0.114 0.000 0.830 381 D CB -0.546 40.319 40.800 0.108 0.000 0.959 381 D HN 0.382 nan 8.370 nan 0.000 0.452 382 A N 0.797 123.668 122.820 0.085 0.000 1.873 382 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 382 A C 2.230 179.856 177.584 0.070 0.000 1.193 382 A CA 1.439 53.519 52.037 0.071 0.000 0.629 382 A CB -0.876 18.162 19.000 0.062 0.000 0.826 382 A HN 0.281 nan 8.150 nan 0.000 0.447 383 L N -0.410 120.851 121.223 0.063 0.000 2.056 383 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 383 L C 2.275 179.189 176.870 0.072 0.000 1.078 383 L CA 1.486 56.358 54.840 0.053 0.000 0.749 383 L CB -0.407 41.663 42.059 0.018 0.000 0.901 383 L HN 0.409 nan 8.230 nan 0.000 0.433 384 L N -0.706 120.565 121.223 0.079 0.000 2.079 384 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 384 L C 2.603 179.516 176.870 0.072 0.000 1.081 384 L CA 1.502 56.388 54.840 0.077 0.000 0.752 384 L CB -0.485 41.624 42.059 0.083 0.000 0.896 384 L HN 0.317 nan 8.230 nan 0.000 0.433 385 K N -0.525 119.918 120.400 0.073 0.000 2.025 385 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 385 K C 2.051 178.698 176.600 0.077 0.000 1.049 385 K CA 1.067 57.394 56.287 0.067 0.000 0.933 385 K CB -0.014 32.524 32.500 0.064 0.000 0.714 385 K HN 0.191 nan 8.250 nan 0.000 0.438 386 E N 0.984 121.249 120.200 0.108 0.000 2.085 386 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 386 E C 2.030 178.711 176.600 0.136 0.000 0.994 386 E CA 1.126 57.625 56.400 0.164 0.000 0.801 386 E CB -0.302 29.558 29.700 0.268 0.000 0.743 386 E HN 0.369 nan 8.360 nan 0.000 0.453 387 I N 0.855 121.493 120.570 0.114 0.000 2.163 387 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 387 I C 2.270 178.419 176.117 0.054 0.000 1.085 387 I CA 1.324 62.675 61.300 0.086 0.000 1.347 387 I CB -0.346 37.694 38.000 0.068 0.000 1.044 387 I HN 0.079 nan 8.210 nan 0.000 0.408 388 E N 0.886 121.115 120.200 0.048 0.000 2.153 388 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 388 E C 2.253 178.864 176.600 0.018 0.000 0.988 388 E CA 1.231 57.650 56.400 0.032 0.000 0.811 388 E CB -0.172 29.548 29.700 0.033 0.000 0.746 388 E HN 0.515 nan 8.360 nan 0.000 0.466 389 A N 0.857 123.687 122.820 0.017 0.000 2.125 389 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 389 A C 0.475 178.035 177.584 -0.039 0.000 1.156 389 A CA 1.045 53.076 52.037 -0.010 0.000 0.671 389 A CB -0.074 18.918 19.000 -0.014 0.000 0.794 389 A HN 0.242 nan 8.150 nan 0.000 0.459 390 D N -1.688 118.694 120.400 -0.030 0.000 2.723 390 D HA -0.154 4.486 4.640 -0.000 0.000 0.236 390 D C 0.681 176.916 176.300 -0.109 0.000 1.138 390 D CA 1.410 55.384 54.000 -0.043 0.000 0.676 390 D CB -0.964 39.818 40.800 -0.030 0.000 1.069 390 D HN 0.712 nan 8.370 nan 0.000 0.430 391 K N -0.909 119.361 120.400 -0.218 0.000 2.308 391 K HA 0.033 4.353 4.320 -0.000 0.000 0.197 391 K C 0.619 176.877 176.600 -0.570 0.000 1.049 391 K CA 0.617 56.631 56.287 -0.454 0.000 0.991 391 K CB 0.394 32.467 32.500 -0.713 0.000 0.836 391 K HN 0.214 nan 8.250 nan 0.000 0.500 392 Y N 0.932 121.235 120.300 0.005 0.000 2.420 392 Y HA 0.171 4.721 4.550 0.000 0.000 0.334 392 Y C 0.806 176.702 175.900 -0.006 0.000 1.094 392 Y CA -0.879 57.221 58.100 0.001 0.000 1.126 392 Y CB 1.388 39.849 38.460 0.001 0.000 1.217 392 Y HN -0.080 nan 8.280 nan 0.000 0.462 393 D N 1.288 121.782 120.400 0.156 0.000 2.262 393 D HA 0.161 4.801 4.640 -0.000 0.000 0.212 393 D C 0.153 176.490 176.300 0.061 0.000 0.964 393 D CA 0.637 54.681 54.000 0.074 0.000 0.875 393 D CB 0.516 41.343 40.800 0.046 0.000 0.996 393 D HN 0.484 nan 8.370 nan 0.000 0.497 394 A N 0.629 123.495 122.820 0.077 0.000 2.414 394 A HA 0.686 5.006 4.320 -0.000 0.000 0.306 394 A C -0.957 176.620 177.584 -0.011 0.000 1.054 394 A CA -0.485 51.562 52.037 0.018 0.000 0.724 394 A CB 1.696 20.691 19.000 -0.008 0.000 1.267 394 A HN 0.026 nan 8.150 nan 0.000 0.418 395 I N 1.650 122.194 120.570 -0.045 0.000 2.582 395 I HA 0.445 4.615 4.170 -0.000 0.000 0.292 395 I C -1.037 175.027 176.117 -0.087 0.000 1.066 395 I CA -0.307 60.937 61.300 -0.094 0.000 1.053 395 I CB 2.248 40.201 38.000 -0.079 0.000 1.241 395 I HN 0.521 nan 8.210 nan 0.000 0.421 396 I N 6.817 127.327 120.570 -0.100 0.000 2.466 396 I HA 0.364 4.534 4.170 -0.000 0.000 0.279 396 I C -0.885 175.178 176.117 -0.090 0.000 1.033 396 I CA -0.352 60.905 61.300 -0.072 0.000 1.123 396 I CB 1.486 39.464 38.000 -0.037 0.000 1.237 396 I HN 0.313 nan 8.210 nan 0.000 0.460 397 L N 6.781 127.934 121.223 -0.117 0.000 2.325 397 L HA 0.568 4.908 4.340 -0.000 0.000 0.278 397 L C -0.876 175.887 176.870 -0.178 0.000 1.023 397 L CA -0.354 54.369 54.840 -0.194 0.000 0.811 397 L CB 1.732 43.619 42.059 -0.286 0.000 1.249 397 L HN 0.580 nan 8.230 nan 0.000 0.431 398 N N 3.683 122.272 118.700 -0.185 0.000 2.410 398 N HA 0.223 4.963 4.740 -0.000 0.000 0.287 398 N C -1.905 173.530 175.510 -0.125 0.000 1.044 398 N CA -0.355 52.655 53.050 -0.068 0.000 0.881 398 N CB 1.322 39.877 38.487 0.114 0.000 1.405 398 N HN 0.373 nan 8.380 nan 0.000 0.490 399 Y N 1.945 122.246 120.300 0.001 0.000 2.385 399 Y HA 0.404 4.954 4.550 -0.000 0.000 0.341 399 Y C 1.226 177.108 175.900 -0.030 0.000 0.965 399 Y CA -0.548 57.534 58.100 -0.030 0.000 1.180 399 Y CB 1.606 40.031 38.460 -0.059 0.000 1.139 399 Y HN 0.707 nan 8.280 nan 0.000 0.502 400 A N 2.803 125.694 122.820 0.118 0.000 2.016 400 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 400 A C 1.861 179.449 177.584 0.006 0.000 1.162 400 A CA 1.204 53.266 52.037 0.041 0.000 0.662 400 A CB -0.409 18.589 19.000 -0.004 0.000 0.812 400 A HN 0.859 nan 8.150 nan 0.000 0.450 401 N N 1.060 119.756 118.700 -0.006 0.000 2.036 401 N HA -0.184 4.555 4.740 -0.000 0.000 0.199 401 N C -0.989 174.520 175.510 -0.002 0.000 1.036 401 N CA 2.361 55.394 53.050 -0.029 0.000 0.870 401 N CB -1.819 36.634 38.487 -0.056 0.000 1.055 401 N HN 0.333 nan 8.380 nan 0.000 0.436 402 P HA -0.158 nan 4.420 nan 0.000 0.216 402 P C 0.800 178.092 177.300 -0.014 0.000 1.157 402 P CA 1.542 64.645 63.100 0.005 0.000 0.880 402 P CB -0.072 31.661 31.700 0.055 0.000 0.791 403 D N -2.055 118.339 120.400 -0.009 0.000 2.091 403 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 403 D C 1.883 178.236 176.300 0.087 0.000 0.980 403 D CA 1.223 55.220 54.000 -0.005 0.000 0.831 403 D CB -0.393 40.428 40.800 0.036 0.000 0.987 403 D HN -0.226 nan 8.370 nan 0.000 0.460 404 M N 0.680 120.355 119.600 0.125 0.000 2.073 404 M HA -0.102 4.378 4.480 -0.000 0.000 0.258 404 M C 2.525 178.985 176.300 0.266 0.000 1.070 404 M CA 1.119 56.539 55.300 0.200 0.000 1.103 404 M CB -1.434 31.137 32.600 -0.049 0.000 1.321 404 M HN 0.243 nan 8.290 nan 0.000 0.405 405 V N -0.971 119.044 119.914 0.167 0.000 3.129 405 V HA 0.110 4.230 4.120 -0.000 0.000 0.259 405 V C 1.990 178.162 176.094 0.129 0.000 1.116 405 V CA 1.755 64.164 62.300 0.182 0.000 1.127 405 V CB -0.994 30.908 31.823 0.131 0.000 0.742 405 V HN 0.433 nan 8.190 nan 0.000 0.474 406 G N -1.230 107.614 108.800 0.073 0.000 2.484 406 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 406 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 406 G C 1.394 176.324 174.900 0.049 0.000 1.130 406 G CA 0.670 45.780 45.100 0.016 0.000 0.784 406 G HN 0.633 nan 8.290 nan 0.000 0.543 407 H N 0.983 120.136 119.070 0.138 0.000 2.561 407 H HA -0.025 4.531 4.556 -0.000 0.000 0.278 407 H C 2.643 178.054 175.328 0.139 0.000 1.014 407 H CA 1.146 57.279 56.048 0.141 0.000 1.211 407 H CB 0.138 29.998 29.762 0.162 0.000 1.365 407 H HN 0.527 nan 8.280 nan 0.000 0.594 408 S N -1.052 114.792 115.700 0.241 0.000 2.527 408 S HA 0.068 4.538 4.470 -0.000 0.000 0.222 408 S C 1.774 176.457 174.600 0.138 0.000 0.985 408 S CA 0.535 58.849 58.200 0.190 0.000 0.921 408 S CB -0.009 63.278 63.200 0.145 0.000 0.772 408 S HN 0.492 nan 8.310 nan 0.000 0.529 409 G N 1.207 110.076 108.800 0.114 0.000 2.198 409 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 409 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 409 G C -0.248 174.680 174.900 0.047 0.000 1.025 409 G CA 0.363 45.508 45.100 0.076 0.000 0.769 409 G HN 0.613 nan 8.290 nan 0.000 0.507 410 K N -0.645 119.778 120.400 0.038 0.000 2.323 410 K HA 0.546 4.866 4.320 -0.000 0.000 0.259 410 K C 0.953 177.547 176.600 -0.010 0.000 0.947 410 K CA -1.060 55.236 56.287 0.014 0.000 0.819 410 K CB 2.018 34.531 32.500 0.022 0.000 1.109 410 K HN 0.036 nan 8.250 nan 0.000 0.429 411 L N 2.708 123.909 121.223 -0.037 0.000 1.988 411 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 411 L C 1.861 178.701 176.870 -0.051 0.000 1.071 411 L CA 2.113 56.915 54.840 -0.063 0.000 0.744 411 L CB -0.219 41.778 42.059 -0.104 0.000 0.893 411 L HN 0.662 nan 8.230 nan 0.000 0.433 412 E N -0.401 119.774 120.200 -0.042 0.000 2.058 412 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 412 E C -0.459 176.132 176.600 -0.016 0.000 0.997 412 E CA 2.049 58.431 56.400 -0.031 0.000 0.801 412 E CB -1.372 28.313 29.700 -0.025 0.000 0.746 412 E HN 0.422 nan 8.360 nan 0.000 0.450 413 P HA -0.054 nan 4.420 nan 0.000 0.219 413 P C 0.962 178.270 177.300 0.014 0.000 1.150 413 P CA 1.454 64.563 63.100 0.015 0.000 0.814 413 P CB 0.046 31.764 31.700 0.029 0.000 0.787 414 T N -0.706 113.848 114.554 0.001 0.000 2.904 414 T HA 0.002 4.352 4.350 -0.000 0.000 0.267 414 T C 1.771 176.452 174.700 -0.032 0.000 1.059 414 T CA 0.760 62.854 62.100 -0.010 0.000 1.137 414 T CB -0.704 68.150 68.868 -0.024 0.000 0.879 414 T HN 0.068 nan 8.240 nan 0.000 0.467 415 I N 0.830 121.377 120.570 -0.039 0.000 2.202 415 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 415 I C 2.577 178.677 176.117 -0.028 0.000 1.091 415 I CA 1.220 62.492 61.300 -0.047 0.000 1.368 415 I CB -0.215 37.756 38.000 -0.049 0.000 1.058 415 I HN 0.155 nan 8.210 nan 0.000 0.410 416 K N 0.899 121.291 120.400 -0.013 0.000 2.063 416 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 416 K C 2.252 178.849 176.600 -0.004 0.000 1.048 416 K CA 1.554 57.842 56.287 0.002 0.000 0.928 416 K CB -0.362 32.148 32.500 0.016 0.000 0.713 416 K HN 0.312 nan 8.250 nan 0.000 0.442 417 A N 1.438 124.255 122.820 -0.006 0.000 1.873 417 A HA -0.170 4.149 4.320 -0.000 0.000 0.218 417 A C 2.491 180.049 177.584 -0.043 0.000 1.193 417 A CA 1.923 53.948 52.037 -0.019 0.000 0.629 417 A CB -0.911 18.087 19.000 -0.003 0.000 0.826 417 A HN 0.084 nan 8.150 nan 0.000 0.447 418 V N -0.014 119.883 119.914 -0.028 0.000 2.332 418 V HA -0.284 3.835 4.120 -0.000 0.000 0.248 418 V C 2.419 178.497 176.094 -0.026 0.000 1.055 418 V CA 2.392 64.686 62.300 -0.010 0.000 1.038 418 V CB -0.892 30.922 31.823 -0.014 0.000 0.651 418 V HN 0.652 nan 8.190 nan 0.000 0.450 419 E N -0.028 120.158 120.200 -0.024 0.000 2.150 419 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 419 E C 2.309 178.890 176.600 -0.031 0.000 0.985 419 E CA 1.153 57.545 56.400 -0.014 0.000 0.814 419 E CB -0.291 29.410 29.700 0.001 0.000 0.752 419 E HN 0.619 nan 8.360 nan 0.000 0.466 420 A N 0.785 123.570 122.820 -0.059 0.000 1.873 420 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 420 A C 2.468 179.867 177.584 -0.308 0.000 1.186 420 A CA 1.069 53.028 52.037 -0.129 0.000 0.616 420 A CB -0.635 18.269 19.000 -0.159 0.000 0.823 420 A HN 0.119 nan 8.150 nan 0.000 0.442 421 V N 0.537 120.262 119.914 -0.314 0.000 2.392 421 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 421 V C 2.260 178.133 176.094 -0.367 0.000 1.059 421 V CA 2.536 64.543 62.300 -0.489 0.000 1.051 421 V CB -0.860 30.750 31.823 -0.356 0.000 0.658 421 V HN 0.769 nan 8.190 nan 0.000 0.455 422 D N -0.223 120.078 120.400 -0.165 0.000 2.117 422 D HA -0.229 4.411 4.640 -0.000 0.000 0.198 422 D C 2.209 178.489 176.300 -0.033 0.000 0.982 422 D CA 1.441 55.407 54.000 -0.056 0.000 0.828 422 D CB -0.072 40.736 40.800 0.014 0.000 0.967 422 D HN 0.538 nan 8.370 nan 0.000 0.464 423 E N -0.760 119.422 120.200 -0.030 0.000 2.085 423 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 423 E C 1.850 178.469 176.600 0.031 0.000 0.994 423 E CA 1.282 57.706 56.400 0.040 0.000 0.801 423 E CB -0.086 29.693 29.700 0.131 0.000 0.743 423 E HN 0.408 nan 8.360 nan 0.000 0.453 424 C N 0.248 119.485 119.300 -0.105 0.000 2.446 424 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 424 C C 2.590 177.575 174.990 -0.009 0.000 1.275 424 C CA 0.366 59.314 59.018 -0.117 0.000 1.727 424 C CB -0.967 26.496 27.740 -0.461 0.000 2.010 424 C HN 0.529 nan 8.230 nan 0.000 0.486 425 L N 2.007 123.192 121.223 -0.063 0.000 2.042 425 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 425 L C 2.372 179.382 176.870 0.235 0.000 1.076 425 L CA 2.442 57.364 54.840 0.136 0.000 0.749 425 L CB -1.177 40.961 42.059 0.131 0.000 0.893 425 L HN 0.334 nan 8.230 nan 0.000 0.432 426 G N -1.034 107.892 108.800 0.211 0.000 2.402 426 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.216 426 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.216 426 G C 1.687 176.716 174.900 0.215 0.000 1.162 426 G CA 0.700 45.958 45.100 0.262 0.000 0.777 426 G HN 0.388 nan 8.290 nan 0.000 0.539 427 K N -0.078 120.415 120.400 0.156 0.000 2.057 427 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 427 K C 2.605 179.284 176.600 0.132 0.000 1.049 427 K CA 1.116 57.485 56.287 0.137 0.000 0.931 427 K CB -0.268 32.312 32.500 0.133 0.000 0.714 427 K HN 0.236 nan 8.250 nan 0.000 0.440 428 V N 0.907 120.909 119.914 0.146 0.000 2.323 428 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 428 V C 2.286 178.414 176.094 0.057 0.000 1.041 428 V CA 1.380 63.746 62.300 0.111 0.000 1.025 428 V CB -0.234 31.673 31.823 0.141 0.000 0.656 428 V HN 0.051 nan 8.190 nan 0.000 0.451 429 V N 0.178 120.118 119.914 0.043 0.000 2.407 429 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 429 V C 2.196 178.271 176.094 -0.031 0.000 1.055 429 V CA 2.050 64.289 62.300 -0.101 0.000 1.049 429 V CB -0.719 30.867 31.823 -0.394 0.000 0.662 429 V HN 0.520 nan 8.190 nan 0.000 0.455 430 D N 0.384 120.848 120.400 0.106 0.000 2.178 430 D HA -0.049 4.591 4.640 -0.000 0.000 0.202 430 D C 2.161 178.504 176.300 0.071 0.000 0.974 430 D CA 1.457 55.532 54.000 0.124 0.000 0.841 430 D CB -0.167 40.728 40.800 0.159 0.000 0.953 430 D HN 0.438 nan 8.370 nan 0.000 0.478 431 A N -0.143 122.713 122.820 0.060 0.000 1.970 431 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 431 A C 2.197 179.796 177.584 0.025 0.000 1.170 431 A CA 0.495 52.560 52.037 0.047 0.000 0.645 431 A CB -0.370 18.663 19.000 0.055 0.000 0.816 431 A HN 0.160 nan 8.150 nan 0.000 0.447 432 I N -0.445 120.127 120.570 0.003 0.000 2.286 432 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 432 I C 2.214 178.314 176.117 -0.029 0.000 1.104 432 I CA 0.846 62.134 61.300 -0.020 0.000 1.397 432 I CB -0.173 37.795 38.000 -0.054 0.000 1.072 432 I HN 0.244 nan 8.210 nan 0.000 0.417 433 L N 0.286 121.487 121.223 -0.037 0.000 2.083 433 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 433 L C 2.683 179.559 176.870 0.010 0.000 1.083 433 L CA 1.246 56.072 54.840 -0.024 0.000 0.752 433 L CB -0.702 41.353 42.059 -0.007 0.000 0.899 433 L HN 0.225 nan 8.230 nan 0.000 0.433 434 A N -0.501 122.332 122.820 0.023 0.000 2.067 434 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 434 A C 2.104 179.699 177.584 0.020 0.000 1.158 434 A CA 1.376 53.430 52.037 0.029 0.000 0.661 434 A CB -0.227 18.794 19.000 0.036 0.000 0.801 434 A HN 0.188 nan 8.150 nan 0.000 0.452 435 K N -1.346 119.062 120.400 0.013 0.000 2.410 435 K HA 0.303 4.623 4.320 -0.000 0.000 0.200 435 K C 0.989 177.591 176.600 0.003 0.000 1.023 435 K CA 0.690 56.983 56.287 0.009 0.000 1.149 435 K CB -0.056 32.451 32.500 0.011 0.000 0.859 435 K HN 0.579 nan 8.250 nan 0.000 0.514 436 G N -0.458 108.342 108.800 0.001 0.000 2.184 436 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 436 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 436 G C 0.506 175.396 174.900 -0.017 0.000 0.975 436 G CA 0.086 45.184 45.100 -0.004 0.000 0.642 436 G HN 0.552 nan 8.290 nan 0.000 0.536 437 G N -0.586 108.199 108.800 -0.025 0.000 2.563 437 G HA2 0.686 4.646 3.960 -0.000 0.000 0.283 437 G HA3 0.686 4.646 3.960 -0.000 0.000 0.283 437 G C -0.209 174.647 174.900 -0.072 0.000 1.309 437 G CA -0.039 45.037 45.100 -0.040 0.000 1.022 437 G HN 1.446 nan 8.290 nan 0.000 0.501 438 I N -1.477 119.040 120.570 -0.089 0.000 2.647 438 I HA 0.793 4.963 4.170 -0.000 0.000 0.295 438 I C -0.199 175.826 176.117 -0.154 0.000 1.078 438 I CA -0.990 60.226 61.300 -0.139 0.000 1.048 438 I CB 2.116 40.043 38.000 -0.122 0.000 1.239 438 I HN 0.722 nan 8.210 nan 0.000 0.421 439 A N 7.358 130.043 122.820 -0.225 0.000 2.337 439 A HA 0.816 5.136 4.320 -0.000 0.000 0.329 439 A C -0.738 176.728 177.584 -0.197 0.000 1.146 439 A CA -0.597 51.316 52.037 -0.208 0.000 0.800 439 A CB 0.680 19.525 19.000 -0.259 0.000 1.220 439 A HN 0.714 nan 8.150 nan 0.000 0.472 440 I N 3.569 124.059 120.570 -0.132 0.000 2.371 440 I HA 0.255 4.425 4.170 -0.000 0.000 0.282 440 I C -0.753 175.322 176.117 -0.071 0.000 1.031 440 I CA -0.052 61.191 61.300 -0.096 0.000 1.180 440 I CB 0.832 38.791 38.000 -0.069 0.000 1.336 440 I HN 0.489 nan 8.210 nan 0.000 0.467 441 I N 5.706 126.241 120.570 -0.057 0.000 2.325 441 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 441 I C 0.402 176.551 176.117 0.054 0.000 1.019 441 I CA 0.143 61.441 61.300 -0.003 0.000 1.302 441 I CB 1.412 39.422 38.000 0.016 0.000 1.401 441 I HN 0.530 nan 8.210 nan 0.000 0.485 442 T N 3.998 118.571 114.554 0.032 0.000 2.606 442 T HA 0.865 5.215 4.350 -0.000 0.000 0.289 442 T C -1.765 172.936 174.700 0.001 0.000 1.113 442 T CA -0.270 61.860 62.100 0.049 0.000 1.106 442 T CB 1.752 70.636 68.868 0.026 0.000 1.611 442 T HN 0.734 nan 8.240 nan 0.000 0.471 443 A N 0.349 123.165 122.820 -0.007 0.000 2.609 443 A HA 0.643 4.963 4.320 -0.000 0.000 0.291 443 A C -0.517 177.001 177.584 -0.110 0.000 1.096 443 A CA 0.085 52.086 52.037 -0.060 0.000 0.684 443 A CB 1.233 20.234 19.000 0.002 0.000 1.282 443 A HN 0.822 nan 8.150 nan 0.000 0.412 444 D N -0.739 119.537 120.400 -0.207 0.000 2.367 444 D HA 0.282 4.922 4.640 -0.000 0.000 0.207 444 D C 0.343 176.621 176.300 -0.037 0.000 1.034 444 D CA 1.409 55.316 54.000 -0.154 0.000 0.861 444 D CB -0.165 40.531 40.800 -0.174 0.000 0.943 444 D HN 0.935 nan 8.370 nan 0.000 0.515 445 H N -3.932 115.086 119.070 -0.086 0.000 2.866 445 H HA 0.502 5.058 4.556 -0.000 0.000 0.259 445 H C -0.404 174.853 175.328 -0.119 0.000 1.442 445 H CA -0.991 54.994 56.048 -0.105 0.000 1.156 445 H CB 0.471 30.127 29.762 -0.176 0.000 1.785 445 H HN 0.022 nan 8.280 nan 0.000 0.456 446 G N -0.735 108.101 108.800 0.060 0.000 2.502 446 G HA2 0.446 4.406 3.960 -0.000 0.000 0.305 446 G HA3 0.446 4.406 3.960 -0.000 0.000 0.305 446 G C -0.125 174.810 174.900 0.060 0.000 1.190 446 G CA 0.273 45.372 45.100 -0.002 0.000 0.933 446 G HN 0.920 nan 8.290 nan 0.000 0.503 447 N N -1.793 116.894 118.700 -0.022 0.000 2.531 447 N HA -0.103 4.636 4.740 -0.000 0.000 0.302 447 N C 1.759 177.227 175.510 -0.071 0.000 0.681 447 N CA 0.818 53.864 53.050 -0.007 0.000 0.948 447 N CB -0.859 37.614 38.487 -0.023 0.000 2.233 447 N HN 0.563 nan 8.380 nan 0.000 1.422 448 A N 1.191 123.940 122.820 -0.118 0.000 2.121 448 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 448 A C 1.197 178.676 177.584 -0.176 0.000 1.154 448 A CA 1.868 53.822 52.037 -0.139 0.000 0.679 448 A CB -0.657 18.248 19.000 -0.159 0.000 0.795 448 A HN 0.665 nan 8.150 nan 0.000 0.458 449 D N -0.719 119.565 120.400 -0.194 0.000 2.371 449 D HA -0.057 4.583 4.640 -0.000 0.000 0.221 449 D C 0.329 176.565 176.300 -0.107 0.000 0.986 449 D CA 0.511 54.394 54.000 -0.196 0.000 0.899 449 D CB 0.075 40.755 40.800 -0.201 0.000 0.902 449 D HN 0.543 nan 8.370 nan 0.000 0.530 450 E N 0.587 120.745 120.200 -0.070 0.000 2.646 450 E HA 0.132 4.482 4.350 -0.000 0.000 0.336 450 E C -0.166 176.429 176.600 -0.009 0.000 1.027 450 E CA -0.166 56.220 56.400 -0.023 0.000 0.765 450 E CB 1.902 31.604 29.700 0.004 0.000 1.545 450 E HN 0.012 nan 8.360 nan 0.000 0.382 451 V N 1.219 121.123 119.914 -0.017 0.000 3.528 451 V HA 0.484 4.604 4.120 -0.000 0.000 0.294 451 V C 0.093 176.195 176.094 0.013 0.000 1.404 451 V CA -0.093 62.205 62.300 -0.002 0.000 1.065 451 V CB 0.093 31.905 31.823 -0.018 0.000 0.904 451 V HN 0.352 nan 8.190 nan 0.000 0.435 452 L N 1.764 123.003 121.223 0.027 0.000 2.431 452 L HA 0.589 4.929 4.340 -0.000 0.000 0.266 452 L C 0.375 177.333 176.870 0.146 0.000 0.978 452 L CA -0.312 54.569 54.840 0.068 0.000 0.822 452 L CB 2.559 44.624 42.059 0.010 0.000 1.310 452 L HN 0.334 nan 8.230 nan 0.000 0.409 453 T N -1.389 113.243 114.554 0.131 0.000 2.788 453 T HA 0.231 4.581 4.350 -0.000 0.000 0.287 453 T C -1.928 172.848 174.700 0.127 0.000 1.007 453 T CA -1.443 60.717 62.100 0.100 0.000 1.005 453 T CB 0.995 69.893 68.868 0.050 0.000 1.012 453 T HN 0.338 nan 8.240 nan 0.000 0.530 454 P HA -0.108 nan 4.420 nan 0.000 0.217 454 P C 0.951 178.108 177.300 -0.238 0.000 1.148 454 P CA 1.132 64.106 63.100 -0.210 0.000 0.828 454 P CB -0.079 31.523 31.700 -0.163 0.000 0.783 455 D N -2.441 117.926 120.400 -0.054 0.000 2.328 455 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 455 D C 1.343 177.700 176.300 0.095 0.000 1.066 455 D CA 0.625 54.619 54.000 -0.011 0.000 0.861 455 D CB -0.628 40.166 40.800 -0.010 0.000 0.912 455 D HN 0.222 nan 8.370 nan 0.000 0.521 456 G N 0.675 109.611 108.800 0.227 0.000 2.159 456 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.256 456 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.256 456 G C 0.332 175.297 174.900 0.109 0.000 0.977 456 G CA -0.085 45.162 45.100 0.245 0.000 0.652 456 G HN 0.248 nan 8.290 nan 0.000 0.531 457 K N 0.684 121.131 120.400 0.078 0.000 2.168 457 K HA 0.416 4.736 4.320 -0.000 0.000 0.258 457 K C -2.402 174.223 176.600 0.041 0.000 1.010 457 K CA -1.954 54.355 56.287 0.037 0.000 0.929 457 K CB 0.368 32.875 32.500 0.012 0.000 0.998 457 K HN 0.067 nan 8.250 nan 0.000 0.479 458 P HA 0.031 nan 4.420 nan 0.000 0.267 458 P C -0.573 176.755 177.300 0.046 0.000 1.205 458 P CA 0.011 63.136 63.100 0.041 0.000 0.765 458 P CB 0.506 32.237 31.700 0.051 0.000 0.828 459 Q N 2.369 122.201 119.800 0.052 0.000 2.394 459 Q HA 0.180 4.520 4.340 -0.000 0.000 0.259 459 Q C 0.379 176.422 176.000 0.073 0.000 1.021 459 Q CA -0.030 55.806 55.803 0.056 0.000 0.805 459 Q CB 0.816 29.584 28.738 0.050 0.000 1.226 459 Q HN 0.496 nan 8.270 nan 0.000 0.476 460 T N -0.352 114.260 114.554 0.097 0.000 3.086 460 T HA 0.511 4.861 4.350 -0.000 0.000 0.250 460 T C 0.587 175.428 174.700 0.236 0.000 1.074 460 T CA 0.281 62.478 62.100 0.162 0.000 0.988 460 T CB 0.409 69.376 68.868 0.165 0.000 0.988 460 T HN 0.387 nan 8.240 nan 0.000 0.530 461 A N 0.496 123.396 122.820 0.133 0.000 2.312 461 A HA 0.702 5.022 4.320 -0.000 0.000 0.310 461 A C -0.251 177.392 177.584 0.098 0.000 1.139 461 A CA -1.020 51.078 52.037 0.102 0.000 0.886 461 A CB 0.471 19.488 19.000 0.029 0.000 1.350 461 A HN 0.573 nan 8.150 nan 0.000 0.479 462 H N -0.913 118.188 119.070 0.052 0.000 2.654 462 H HA 0.415 4.971 4.556 -0.000 0.000 0.376 462 H C 0.728 176.074 175.328 0.030 0.000 1.503 462 H CA 0.536 56.601 56.048 0.029 0.000 1.464 462 H CB 0.507 30.263 29.762 -0.010 0.000 1.565 462 H HN 0.811 nan 8.280 nan 0.000 0.614 463 T N -3.006 111.664 114.554 0.193 0.000 2.831 463 T HA 0.219 4.569 4.350 -0.000 0.000 0.287 463 T C 0.661 175.418 174.700 0.095 0.000 1.070 463 T CA -0.396 61.765 62.100 0.102 0.000 1.010 463 T CB 1.403 70.303 68.868 0.053 0.000 1.264 463 T HN 0.701 nan 8.240 nan 0.000 0.532 464 T N -1.744 112.849 114.554 0.064 0.000 3.134 464 T HA 0.318 4.668 4.350 -0.000 0.000 0.260 464 T C 0.249 174.978 174.700 0.048 0.000 1.027 464 T CA -0.577 61.559 62.100 0.059 0.000 0.913 464 T CB -1.013 67.885 68.868 0.050 0.000 1.046 464 T HN 0.640 nan 8.240 nan 0.000 0.553 465 N N 3.157 121.880 118.700 0.038 0.000 2.399 465 N HA 0.340 5.080 4.740 -0.000 0.000 0.250 465 N C -2.567 172.965 175.510 0.037 0.000 1.272 465 N CA -1.487 51.579 53.050 0.027 0.000 0.928 465 N CB 0.474 38.961 38.487 -0.000 0.000 1.158 465 N HN 0.213 nan 8.380 nan 0.000 0.463 466 P HA 0.052 nan 4.420 nan 0.000 0.274 466 P C -0.786 176.558 177.300 0.073 0.000 1.231 466 P CA -0.343 62.797 63.100 0.066 0.000 0.790 466 P CB 0.780 32.529 31.700 0.082 0.000 0.951 467 V N -1.208 118.762 119.914 0.094 0.000 2.716 467 V HA 0.556 4.676 4.120 -0.000 0.000 0.304 467 V C -2.267 173.947 176.094 0.200 0.000 1.053 467 V CA -2.835 59.537 62.300 0.120 0.000 0.984 467 V CB 0.997 32.868 31.823 0.080 0.000 1.021 467 V HN 0.454 nan 8.190 nan 0.000 0.467 468 P HA 0.444 nan 4.420 nan 0.000 0.276 468 P C -1.009 176.511 177.300 0.367 0.000 1.252 468 P CA -0.358 63.017 63.100 0.458 0.000 0.802 468 P CB 1.494 33.565 31.700 0.618 0.000 1.035 469 V N 2.084 122.240 119.914 0.403 0.000 2.697 469 V HA 0.386 4.506 4.120 -0.000 0.000 0.300 469 V C -0.134 176.055 176.094 0.159 0.000 1.115 469 V CA -0.258 62.169 62.300 0.211 0.000 0.912 469 V CB 1.606 33.506 31.823 0.129 0.000 1.024 469 V HN 0.388 nan 8.190 nan 0.000 0.431 470 I N 4.678 125.305 120.570 0.095 0.000 2.478 470 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 470 I C -0.778 175.304 176.117 -0.060 0.000 1.042 470 I CA -0.909 60.404 61.300 0.022 0.000 1.067 470 I CB 2.382 40.399 38.000 0.028 0.000 1.233 470 I HN 0.280 nan 8.210 nan 0.000 0.431 471 V N 4.514 124.383 119.914 -0.075 0.000 2.311 471 V HA 0.140 4.260 4.120 -0.000 0.000 0.275 471 V C 0.839 176.817 176.094 -0.194 0.000 1.022 471 V CA -0.550 61.678 62.300 -0.121 0.000 0.830 471 V CB 1.443 33.220 31.823 -0.077 0.000 1.012 471 V HN 0.856 nan 8.190 nan 0.000 0.452 472 T N 1.514 115.812 114.554 -0.427 0.000 4.647 472 T HA 0.178 4.528 4.350 -0.000 0.000 0.224 472 T C -0.043 174.383 174.700 -0.456 0.000 0.928 472 T CA -0.303 61.220 62.100 -0.961 0.000 0.969 472 T CB -0.663 67.490 68.868 -1.191 0.000 1.425 472 T HN 0.599 nan 8.240 nan 0.000 1.045 473 K N 1.953 122.318 120.400 -0.058 0.000 2.640 473 K HA 0.329 4.649 4.320 -0.000 0.000 0.245 473 K C -0.202 176.484 176.600 0.142 0.000 0.962 473 K CA -0.724 55.592 56.287 0.048 0.000 0.896 473 K CB 0.906 33.393 32.500 -0.022 0.000 1.147 473 K HN 0.040 nan 8.250 nan 0.000 0.445 474 K N 1.744 122.253 120.400 0.181 0.000 2.336 474 K HA 0.171 4.490 4.320 -0.000 0.000 0.262 474 K C 0.805 177.421 176.600 0.027 0.000 0.992 474 K CA 0.960 57.297 56.287 0.083 0.000 0.927 474 K CB 0.689 33.213 32.500 0.040 0.000 0.956 474 K HN 0.954 nan 8.250 nan 0.000 0.495 475 G N 0.670 109.467 108.800 -0.006 0.000 2.159 475 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.256 475 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.256 475 G C 0.175 175.062 174.900 -0.022 0.000 0.977 475 G CA 0.657 45.747 45.100 -0.016 0.000 0.652 475 G HN 0.685 nan 8.290 nan 0.000 0.531 476 I N -3.462 117.093 120.570 -0.025 0.000 3.067 476 I HA 0.929 5.099 4.170 -0.000 0.000 0.312 476 I C -0.590 175.494 176.117 -0.055 0.000 1.073 476 I CA -1.536 59.743 61.300 -0.035 0.000 1.016 476 I CB 2.193 40.175 38.000 -0.030 0.000 1.227 476 I HN -0.075 nan 8.210 nan 0.000 0.456 477 K N 2.616 122.981 120.400 -0.059 0.000 2.371 477 K HA 0.642 4.962 4.320 -0.000 0.000 0.251 477 K C -1.735 174.822 176.600 -0.071 0.000 0.934 477 K CA -0.758 55.483 56.287 -0.078 0.000 0.798 477 K CB 2.231 34.690 32.500 -0.068 0.000 1.204 477 K HN 0.407 nan 8.250 nan 0.000 0.427 478 L N 3.120 124.290 121.223 -0.089 0.000 2.329 478 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 478 L C 0.343 177.182 176.870 -0.051 0.000 1.014 478 L CA -0.451 54.350 54.840 -0.066 0.000 0.814 478 L CB 1.425 43.441 42.059 -0.072 0.000 1.257 478 L HN 0.552 nan 8.230 nan 0.000 0.424 479 R N 1.324 121.807 120.500 -0.029 0.000 2.863 479 R HA 0.073 4.413 4.340 -0.000 0.000 0.273 479 R C -0.155 176.143 176.300 -0.003 0.000 1.057 479 R CA -0.425 55.666 56.100 -0.015 0.000 1.191 479 R CB 0.638 30.934 30.300 -0.007 0.000 1.104 479 R HN 0.535 nan 8.270 nan 0.000 0.519 480 D N -0.112 120.293 120.400 0.009 0.000 2.379 480 D HA 0.036 4.676 4.640 -0.000 0.000 0.218 480 D C 1.139 177.464 176.300 0.042 0.000 1.006 480 D CA 0.746 54.763 54.000 0.029 0.000 0.893 480 D CB 0.243 41.061 40.800 0.030 0.000 1.019 480 D HN 0.755 nan 8.370 nan 0.000 0.503 481 G N 0.661 109.481 108.800 0.033 0.000 3.562 481 G HA2 0.394 4.354 3.960 -0.000 0.000 0.279 481 G HA3 0.394 4.354 3.960 -0.000 0.000 0.279 481 G C 0.724 175.645 174.900 0.035 0.000 1.314 481 G CA -0.101 45.021 45.100 0.037 0.000 1.189 481 G HN 0.164 nan 8.290 nan 0.000 0.562 482 G N 0.204 109.026 108.800 0.037 0.000 2.651 482 G HA2 0.526 4.486 3.960 -0.000 0.000 0.260 482 G HA3 0.526 4.486 3.960 -0.000 0.000 0.260 482 G C -0.014 174.910 174.900 0.039 0.000 1.216 482 G CA -0.325 44.795 45.100 0.033 0.000 0.913 482 G HN 0.769 nan 8.290 nan 0.000 0.535 483 I N -2.717 117.873 120.570 0.033 0.000 3.074 483 I HA 0.391 4.561 4.170 -0.000 0.000 0.310 483 I C 0.883 177.017 176.117 0.028 0.000 1.153 483 I CA -1.123 60.197 61.300 0.034 0.000 0.993 483 I CB 1.802 39.821 38.000 0.033 0.000 1.237 483 I HN 0.457 nan 8.210 nan 0.000 0.443 484 L N 2.221 123.460 121.223 0.027 0.000 2.051 484 L HA -0.151 4.189 4.340 -0.000 0.000 0.214 484 L C 2.370 179.247 176.870 0.013 0.000 1.076 484 L CA 2.231 57.080 54.840 0.016 0.000 0.758 484 L CB -0.827 41.240 42.059 0.013 0.000 0.890 484 L HN 1.030 nan 8.230 nan 0.000 0.433 485 G N -1.085 107.727 108.800 0.019 0.000 2.653 485 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.212 485 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.212 485 G C 0.933 175.839 174.900 0.011 0.000 1.138 485 G CA 0.521 45.632 45.100 0.018 0.000 0.782 485 G HN 0.343 nan 8.290 nan 0.000 0.535 486 D N -0.457 119.949 120.400 0.009 0.000 2.389 486 D HA 0.067 4.707 4.640 -0.000 0.000 0.206 486 D C 2.219 178.516 176.300 -0.004 0.000 1.055 486 D CA -0.323 53.679 54.000 0.003 0.000 0.856 486 D CB 0.362 41.167 40.800 0.008 0.000 0.957 486 D HN 0.073 nan 8.370 nan 0.000 0.509 487 L N 1.533 122.754 121.223 -0.005 0.000 1.994 487 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 487 L C 2.481 179.338 176.870 -0.021 0.000 1.071 487 L CA 1.378 56.210 54.840 -0.013 0.000 0.745 487 L CB -1.427 40.622 42.059 -0.017 0.000 0.892 487 L HN -0.054 nan 8.230 nan 0.000 0.431 488 A N 0.110 122.919 122.820 -0.019 0.000 1.873 488 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 488 A C 0.108 177.673 177.584 -0.032 0.000 1.193 488 A CA 2.152 54.173 52.037 -0.026 0.000 0.629 488 A CB -2.037 16.951 19.000 -0.019 0.000 0.826 488 A HN 0.344 nan 8.150 nan 0.000 0.447 489 P HA -0.111 nan 4.420 nan 0.000 0.215 489 P C 1.516 178.796 177.300 -0.034 0.000 1.153 489 P CA 1.937 65.019 63.100 -0.029 0.000 0.853 489 P CB -0.317 31.372 31.700 -0.019 0.000 0.788 490 T N -0.762 113.774 114.554 -0.031 0.000 2.720 490 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 490 T C 1.784 176.458 174.700 -0.044 0.000 1.037 490 T CA 1.460 63.539 62.100 -0.035 0.000 1.144 490 T CB -0.759 68.091 68.868 -0.030 0.000 0.864 490 T HN 0.102 nan 8.240 nan 0.000 0.444 491 M N 0.298 119.871 119.600 -0.047 0.000 2.086 491 M HA -0.073 4.406 4.480 -0.000 0.000 0.261 491 M C 1.913 178.175 176.300 -0.063 0.000 1.067 491 M CA 1.454 56.721 55.300 -0.054 0.000 1.116 491 M CB -0.203 32.365 32.600 -0.053 0.000 1.348 491 M HN 0.122 nan 8.290 nan 0.000 0.407 492 L N 0.824 122.007 121.223 -0.067 0.000 2.042 492 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 492 L C 2.179 179.000 176.870 -0.081 0.000 1.076 492 L CA 1.985 56.773 54.840 -0.087 0.000 0.749 492 L CB -1.380 40.627 42.059 -0.086 0.000 0.893 492 L HN 0.411 nan 8.230 nan 0.000 0.432 493 D N -0.741 119.622 120.400 -0.062 0.000 2.092 493 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 493 D C 2.212 178.480 176.300 -0.054 0.000 0.994 493 D CA 1.105 55.072 54.000 -0.054 0.000 0.828 493 D CB 0.010 40.784 40.800 -0.043 0.000 0.963 493 D HN 0.094 nan 8.370 nan 0.000 0.450 494 L N 0.501 121.691 121.223 -0.054 0.000 2.079 494 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 494 L C 2.417 179.254 176.870 -0.055 0.000 1.081 494 L CA 1.158 55.967 54.840 -0.053 0.000 0.752 494 L CB -0.890 41.135 42.059 -0.057 0.000 0.896 494 L HN 0.205 nan 8.230 nan 0.000 0.433 495 L N -1.055 120.129 121.223 -0.065 0.000 2.552 495 L HA 0.068 4.408 4.340 -0.000 0.000 0.227 495 L C 1.504 178.326 176.870 -0.080 0.000 1.146 495 L CA 0.615 55.413 54.840 -0.071 0.000 0.858 495 L CB -0.618 41.390 42.059 -0.086 0.000 0.969 495 L HN 0.534 nan 8.230 nan 0.000 0.451 496 G N 0.656 109.410 108.800 -0.077 0.000 2.168 496 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 496 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 496 G C 0.199 175.032 174.900 -0.111 0.000 0.997 496 G CA 0.076 45.132 45.100 -0.075 0.000 0.708 496 G HN 0.259 nan 8.290 nan 0.000 0.520 497 L N 0.514 121.637 121.223 -0.166 0.000 2.357 497 L HA 0.474 4.814 4.340 -0.000 0.000 0.273 497 L C -1.652 175.092 176.870 -0.210 0.000 1.080 497 L CA -2.276 52.384 54.840 -0.301 0.000 0.803 497 L CB 1.177 42.979 42.059 -0.429 0.000 1.174 497 L HN -0.090 nan 8.230 nan 0.000 0.443 498 P HA 0.089 nan 4.420 nan 0.000 0.275 498 P C -1.261 176.007 177.300 -0.053 0.000 1.228 498 P CA -0.473 62.587 63.100 -0.066 0.000 0.786 498 P CB 0.573 32.281 31.700 0.013 0.000 0.927 499 Q N 3.172 122.953 119.800 -0.030 0.000 2.256 499 Q HA 0.327 4.667 4.340 -0.000 0.000 0.254 499 Q C -2.070 173.930 176.000 -0.000 0.000 0.916 499 Q CA -1.961 53.829 55.803 -0.022 0.000 0.932 499 Q CB 0.454 29.178 28.738 -0.022 0.000 1.207 499 Q HN 0.332 nan 8.270 nan 0.000 0.426 500 P HA 0.063 nan 4.420 nan 0.000 0.278 500 P C -0.598 176.706 177.300 0.006 0.000 1.238 500 P CA -0.192 62.916 63.100 0.012 0.000 0.794 500 P CB 0.980 32.688 31.700 0.014 0.000 0.955 501 K N 1.273 121.678 120.400 0.008 0.000 2.152 501 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 501 K C 1.253 177.856 176.600 0.005 0.000 1.048 501 K CA 1.536 57.826 56.287 0.005 0.000 0.933 501 K CB -0.387 32.115 32.500 0.005 0.000 0.721 501 K HN 0.222 nan 8.250 nan 0.000 0.447 502 E N 1.018 121.223 120.200 0.008 0.000 2.118 502 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 502 E C 0.511 177.117 176.600 0.010 0.000 0.992 502 E CA 0.966 57.372 56.400 0.010 0.000 0.804 502 E CB -0.093 29.615 29.700 0.013 0.000 0.741 502 E HN 0.311 nan 8.360 nan 0.000 0.458 503 M N 1.614 121.218 119.600 0.006 0.000 2.455 503 M HA 0.021 4.501 4.480 -0.000 0.000 0.331 503 M C 0.216 176.518 176.300 0.004 0.000 1.481 503 M CA 0.274 55.577 55.300 0.004 0.000 1.362 503 M CB 0.409 33.007 32.600 -0.003 0.000 1.564 503 M HN 0.078 nan 8.290 nan 0.000 0.458 504 T N -0.982 113.576 114.554 0.007 0.000 3.129 504 T HA 0.157 4.507 4.350 -0.000 0.000 0.251 504 T C 0.982 175.686 174.700 0.006 0.000 1.117 504 T CA -0.193 61.910 62.100 0.006 0.000 1.034 504 T CB -0.164 68.709 68.868 0.008 0.000 0.968 504 T HN 0.671 nan 8.240 nan 0.000 0.526 505 G N 0.856 109.659 108.800 0.006 0.000 2.651 505 G HA2 0.491 4.451 3.960 -0.000 0.000 0.260 505 G HA3 0.491 4.451 3.960 -0.000 0.000 0.260 505 G C -0.740 174.160 174.900 0.000 0.000 1.216 505 G CA -0.727 44.376 45.100 0.005 0.000 0.913 505 G HN 0.368 nan 8.290 nan 0.000 0.535 506 K N -0.339 120.061 120.400 -0.000 0.000 2.471 506 K HA 0.463 4.783 4.320 -0.000 0.000 0.252 506 K C 0.120 176.715 176.600 -0.008 0.000 0.938 506 K CA -0.452 55.833 56.287 -0.004 0.000 0.796 506 K CB 1.641 34.140 32.500 -0.002 0.000 1.161 506 K HN 0.535 nan 8.250 nan 0.000 0.425 507 S N 3.997 119.689 115.700 -0.013 0.000 2.642 507 S HA -0.019 4.451 4.470 -0.000 0.000 0.308 507 S C 1.080 175.670 174.600 -0.016 0.000 1.255 507 S CA 0.000 58.189 58.200 -0.018 0.000 1.057 507 S CB 0.060 63.246 63.200 -0.023 0.000 0.785 507 S HN 0.636 nan 8.310 nan 0.000 0.500 508 L N 4.785 125.998 121.223 -0.016 0.000 2.395 508 L HA 0.146 4.486 4.340 -0.000 0.000 0.218 508 L C 0.625 177.480 176.870 -0.024 0.000 1.130 508 L CA 0.326 55.157 54.840 -0.015 0.000 0.826 508 L CB -0.335 41.717 42.059 -0.011 0.000 0.941 508 L HN 0.643 nan 8.230 nan 0.000 0.451 509 I N 0.486 121.040 120.570 -0.028 0.000 2.505 509 I HA 0.014 4.184 4.170 -0.000 0.000 0.287 509 I C 0.501 176.601 176.117 -0.029 0.000 1.104 509 I CA -0.208 61.073 61.300 -0.032 0.000 1.387 509 I CB 0.627 38.607 38.000 -0.033 0.000 1.404 509 I HN -0.203 nan 8.210 nan 0.000 0.528 510 V N 0.000 119.895 119.914 -0.031 0.000 2.409 510 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 510 V CA 0.000 62.283 62.300 -0.028 0.000 1.235 510 V CB 0.000 31.804 31.823 -0.031 0.000 1.184 510 V HN 0.000 nan 8.190 nan 0.000 0.556