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 2g0d_1_A DATA FIRST_RESID 7 DATA SEQUENCE KKNIKRNVEK IIAQWDERTR KXXXXXDFGE LTLSTGLPGI ILMLAELKNK DATA SEQUENCE DNSKIYQKKI DNYIEYIVSK LSTYGLLTGS LYSGAAGIAL SILHLREDDE DATA SEQUENCE KYKNLLDSLN RYIEYFVREK IEGFNLENIT PPDYDVIEGL SGILSYLLLI DATA SEQUENCE NDEQYDDLKI LIINFLSNLT KENNGLISLY IKSENQMSQS ESEMYPLGCL DATA SEQUENCE NMGLAHGLAG VGCILAYAHI KGYSNEASLS ALQKIIFIYE KFELERKKQF DATA SEQUENCE LWKDGLVADE LKKEKVIREA SFIRDAWCYG GPGISLLYLY GGLALDNDYF DATA SEQUENCE VDKAEKILES AMQRKLGIDS YMICHGYSGL IEICSLFKRL LNTKKFDSYM DATA SEQUENCE EEFNVNSEQI LEEYGDESGT GFLEGISGCI LVLSKFEYSI NFTYWRQALL DATA SEQUENCE LFDDFLKGG 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.605 176.600 0.009 0.000 0.988 7 K CA 0.000 56.291 56.287 0.007 0.000 0.838 7 K CB 0.000 32.501 32.500 0.002 0.000 1.064 8 K N 0.969 121.371 120.400 0.004 0.000 2.444 8 K HA -0.060 4.259 4.320 -0.002 0.000 0.193 8 K C 1.348 177.950 176.600 0.003 0.000 1.024 8 K CA 0.674 56.965 56.287 0.006 0.000 1.077 8 K CB 0.079 32.581 32.500 0.004 0.000 0.833 8 K HN 0.626 nan 8.250 nan 0.000 0.517 9 N N 1.375 120.072 118.700 -0.005 0.000 2.409 9 N HA -0.107 4.632 4.740 -0.002 0.000 0.179 9 N C 1.478 176.980 175.510 -0.014 0.000 1.032 9 N CA 0.862 53.905 53.050 -0.012 0.000 0.898 9 N CB -0.127 38.346 38.487 -0.023 0.000 0.971 9 N HN 0.170 nan 8.380 nan 0.000 0.441 10 I N 0.901 121.465 120.570 -0.010 0.000 2.163 10 I HA -0.252 3.917 4.170 -0.002 0.000 0.243 10 I C 2.669 178.786 176.117 -0.000 0.000 1.085 10 I CA 1.209 62.501 61.300 -0.013 0.000 1.347 10 I CB -0.313 37.684 38.000 -0.004 0.000 1.044 10 I HN 0.210 nan 8.210 nan 0.000 0.408 11 K N 1.126 121.543 120.400 0.027 0.000 2.020 11 K HA -0.271 4.048 4.320 -0.002 0.000 0.212 11 K C 2.364 178.991 176.600 0.045 0.000 1.050 11 K CA 1.791 58.114 56.287 0.061 0.000 0.929 11 K CB -0.171 32.367 32.500 0.062 0.000 0.714 11 K HN 0.110 nan 8.250 nan 0.000 0.443 12 R N 0.593 121.107 120.500 0.024 0.000 2.096 12 R HA -0.156 4.183 4.340 -0.002 0.000 0.240 12 R C 2.057 178.363 176.300 0.009 0.000 1.139 12 R CA 2.045 58.155 56.100 0.017 0.000 0.952 12 R CB -0.226 30.078 30.300 0.007 0.000 0.854 12 R HN 0.344 nan 8.270 nan 0.000 0.436 13 N N -0.145 118.551 118.700 -0.006 0.000 2.120 13 N HA -0.144 4.595 4.740 -0.002 0.000 0.188 13 N C 1.820 177.315 175.510 -0.024 0.000 1.024 13 N CA 1.552 54.590 53.050 -0.020 0.000 0.852 13 N CB -0.070 38.392 38.487 -0.041 0.000 1.003 13 N HN 0.102 nan 8.380 nan 0.000 0.424 14 V N 1.901 121.794 119.914 -0.035 0.000 2.343 14 V HA -0.205 3.914 4.120 -0.002 0.000 0.247 14 V C 2.106 178.192 176.094 -0.015 0.000 1.051 14 V CA 1.572 63.830 62.300 -0.070 0.000 1.036 14 V CB -0.495 31.236 31.823 -0.153 0.000 0.654 14 V HN 0.288 nan 8.190 nan 0.000 0.451 15 E N 0.339 120.559 120.200 0.034 0.000 2.085 15 E HA -0.297 4.052 4.350 -0.002 0.000 0.194 15 E C 2.265 178.896 176.600 0.052 0.000 0.994 15 E CA 1.781 58.221 56.400 0.066 0.000 0.801 15 E CB -0.212 29.529 29.700 0.069 0.000 0.743 15 E HN 0.732 nan 8.360 nan 0.000 0.453 16 K N 1.004 121.423 120.400 0.031 0.000 2.097 16 K HA -0.142 4.177 4.320 -0.002 0.000 0.205 16 K C 2.003 178.624 176.600 0.036 0.000 1.050 16 K CA 1.394 57.695 56.287 0.024 0.000 0.938 16 K CB -0.231 32.274 32.500 0.009 0.000 0.718 16 K HN 0.082 nan 8.250 nan 0.000 0.442 17 I N 1.408 122.008 120.570 0.050 0.000 2.226 17 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 17 I C 2.386 178.623 176.117 0.200 0.000 1.100 17 I CA 1.195 62.562 61.300 0.112 0.000 1.374 17 I CB -0.232 37.825 38.000 0.094 0.000 1.057 17 I HN 0.144 nan 8.210 nan 0.000 0.413 18 I N 0.802 121.467 120.570 0.158 0.000 2.226 18 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 18 I C 2.804 179.042 176.117 0.203 0.000 1.100 18 I CA 1.393 62.831 61.300 0.230 0.000 1.374 18 I CB -0.526 37.575 38.000 0.167 0.000 1.057 18 I HN 0.184 nan 8.210 nan 0.000 0.413 19 A N 0.192 123.078 122.820 0.109 0.000 1.940 19 A HA -0.273 4.046 4.320 -0.002 0.000 0.219 19 A C 2.270 179.858 177.584 0.007 0.000 1.176 19 A CA 1.693 53.764 52.037 0.058 0.000 0.631 19 A CB -0.619 18.398 19.000 0.029 0.000 0.814 19 A HN 0.501 nan 8.150 nan 0.000 0.446 20 Q N -1.880 117.899 119.800 -0.036 0.000 2.084 20 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 20 Q C 1.910 177.711 176.000 -0.332 0.000 0.978 20 Q CA 1.713 57.392 55.803 -0.206 0.000 0.844 20 Q CB -0.220 28.352 28.738 -0.276 0.000 0.898 20 Q HN 0.910 nan 8.270 nan 0.000 0.426 21 W N 0.757 121.999 121.300 -0.097 0.000 2.576 21 W HA -0.052 4.607 4.660 -0.002 0.000 0.270 21 W C 1.565 178.000 176.519 -0.140 0.000 1.255 21 W CA 0.236 57.449 57.345 -0.220 0.000 1.314 21 W CB 0.199 29.385 29.460 -0.457 0.000 1.101 21 W HN 0.127 nan 8.180 nan 0.000 0.595 22 D N 0.224 120.746 120.400 0.203 0.000 2.144 22 D HA -0.205 4.434 4.640 -0.002 0.000 0.199 22 D C 1.845 178.168 176.300 0.038 0.000 0.984 22 D CA 1.548 55.644 54.000 0.159 0.000 0.834 22 D CB -0.339 40.545 40.800 0.139 0.000 0.955 22 D HN 0.109 nan 8.370 nan 0.000 0.465 23 E N 0.901 121.089 120.200 -0.020 0.000 2.047 23 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 23 E C 2.027 178.573 176.600 -0.090 0.000 0.987 23 E CA 0.996 57.363 56.400 -0.056 0.000 0.799 23 E CB 0.012 29.665 29.700 -0.079 0.000 0.752 23 E HN 0.105 nan 8.360 nan 0.000 0.449 24 R N -0.496 119.899 120.500 -0.175 0.000 2.091 24 R HA -0.104 4.235 4.340 -0.002 0.000 0.238 24 R C 2.444 178.669 176.300 -0.126 0.000 1.136 24 R CA 1.940 57.918 56.100 -0.203 0.000 0.959 24 R CB -0.591 29.442 30.300 -0.445 0.000 0.856 24 R HN 0.415 nan 8.270 nan 0.000 0.437 25 T N -1.732 112.699 114.554 -0.205 0.000 2.951 25 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 25 T C 1.860 176.534 174.700 -0.044 0.000 1.073 25 T CA 0.579 62.402 62.100 -0.462 0.000 1.134 25 T CB -0.104 68.327 68.868 -0.729 0.000 0.884 25 T HN 0.170 nan 8.240 nan 0.000 0.479 26 R N 1.785 122.287 120.500 0.003 0.000 2.148 26 R HA 0.093 4.432 4.340 -0.002 0.000 0.227 26 R C 1.222 177.569 176.300 0.078 0.000 1.103 26 R CA 1.229 57.364 56.100 0.058 0.000 0.983 26 R CB -0.230 30.090 30.300 0.033 0.000 0.874 26 R HN 0.587 nan 8.270 nan 0.000 0.451 34 F N 1.437 121.354 119.950 -0.055 0.000 2.115 34 F HA -0.027 4.499 4.527 -0.002 0.000 0.300 34 F C 2.101 177.913 175.800 0.020 0.000 1.092 34 F CA 2.595 60.575 58.000 -0.033 0.000 1.245 34 F CB -0.344 38.639 39.000 -0.027 0.000 0.995 34 F HN 0.546 nan 8.300 nan 0.000 0.481 35 G N 0.100 109.014 108.800 0.190 0.000 2.448 35 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.219 35 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.219 35 G C 1.396 176.320 174.900 0.039 0.000 1.127 35 G CA 0.810 45.981 45.100 0.118 0.000 0.766 35 G HN 0.657 nan 8.290 nan 0.000 0.552 36 E N -0.001 120.252 120.200 0.088 0.000 2.418 36 E HA 0.048 4.396 4.350 -0.002 0.000 0.197 36 E C 1.648 178.242 176.600 -0.010 0.000 1.026 36 E CA 0.290 56.795 56.400 0.175 0.000 0.862 36 E CB -0.200 29.713 29.700 0.354 0.000 0.799 36 E HN 0.438 nan 8.360 nan 0.000 0.518 37 L N 1.636 122.783 121.223 -0.128 0.000 2.640 37 L HA 0.139 4.478 4.340 -0.002 0.000 0.230 37 L C 0.840 177.567 176.870 -0.237 0.000 1.123 37 L CA 0.147 54.877 54.840 -0.183 0.000 0.900 37 L CB 0.637 42.576 42.059 -0.200 0.000 1.146 37 L HN 0.112 nan 8.230 nan 0.000 0.484 38 T N -3.187 111.230 114.554 -0.227 0.000 2.909 38 T HA 0.227 4.576 4.350 -0.002 0.000 0.289 38 T C 1.047 175.684 174.700 -0.106 0.000 1.005 38 T CA -0.607 61.390 62.100 -0.173 0.000 1.084 38 T CB 1.709 70.519 68.868 -0.097 0.000 0.975 38 T HN -0.032 nan 8.240 nan 0.000 0.509 39 L N 2.555 123.713 121.223 -0.107 0.000 2.083 39 L HA -0.009 4.329 4.340 -0.002 0.000 0.209 39 L C 2.569 179.501 176.870 0.104 0.000 1.083 39 L CA 1.821 56.588 54.840 -0.123 0.000 0.752 39 L CB -1.383 40.472 42.059 -0.340 0.000 0.899 39 L HN 0.864 nan 8.230 nan 0.000 0.433 40 S N -0.895 114.957 115.700 0.253 0.000 2.365 40 S HA -0.191 4.278 4.470 -0.002 0.000 0.225 40 S C 1.582 176.339 174.600 0.262 0.000 1.039 40 S CA 2.106 60.539 58.200 0.388 0.000 1.033 40 S CB -0.480 62.922 63.200 0.338 0.000 0.887 40 S HN 0.810 nan 8.310 nan 0.000 0.447 41 T N -3.017 111.646 114.554 0.181 0.000 3.041 41 T HA 0.466 4.815 4.350 -0.002 0.000 0.276 41 T C 0.580 175.387 174.700 0.178 0.000 0.948 41 T CA 0.249 62.459 62.100 0.183 0.000 0.885 41 T CB 0.573 69.556 68.868 0.191 0.000 1.175 41 T HN 0.342 nan 8.240 nan 0.000 0.529 42 G N 0.846 109.668 108.800 0.036 0.000 3.119 42 G HA2 0.609 4.567 3.960 -0.002 0.000 0.206 42 G HA3 0.609 4.567 3.960 -0.002 0.000 0.206 42 G C 0.534 175.128 174.900 -0.510 0.000 1.313 42 G CA -0.813 44.208 45.100 -0.132 0.000 1.010 42 G HN 0.193 nan 8.290 nan 0.000 0.578 43 L N 0.633 121.452 121.223 -0.672 0.000 2.083 43 L HA -0.029 4.309 4.340 -0.002 0.000 0.209 43 L C -0.238 176.378 176.870 -0.424 0.000 1.083 43 L CA 1.244 55.628 54.840 -0.761 0.000 0.752 43 L CB -0.875 40.845 42.059 -0.565 0.000 0.899 43 L HN 0.314 nan 8.230 nan 0.000 0.433 44 P HA -0.183 nan 4.420 nan 0.000 0.216 44 P C 1.575 178.733 177.300 -0.236 0.000 1.153 44 P CA 1.879 64.848 63.100 -0.219 0.000 0.858 44 P CB -0.200 31.374 31.700 -0.210 0.000 0.789 45 G N -0.362 108.296 108.800 -0.237 0.000 2.422 45 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.218 45 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.218 45 G C 1.370 176.151 174.900 -0.199 0.000 1.146 45 G CA 0.519 45.507 45.100 -0.188 0.000 0.769 45 G HN 0.134 nan 8.290 nan 0.000 0.547 46 I N 1.056 121.446 120.570 -0.300 0.000 2.202 46 I HA -0.054 4.115 4.170 -0.002 0.000 0.242 46 I C 2.799 178.804 176.117 -0.188 0.000 1.091 46 I CA 0.616 61.729 61.300 -0.311 0.000 1.368 46 I CB -1.138 36.481 38.000 -0.635 0.000 1.058 46 I HN 0.163 nan 8.210 nan 0.000 0.410 47 I N 0.593 121.074 120.570 -0.148 0.000 2.208 47 I HA -0.324 3.845 4.170 -0.002 0.000 0.245 47 I C 2.612 178.677 176.117 -0.087 0.000 1.097 47 I CA 1.407 62.674 61.300 -0.055 0.000 1.363 47 I CB -0.316 37.669 38.000 -0.025 0.000 1.051 47 I HN 0.157 nan 8.210 nan 0.000 0.413 48 L N -0.349 120.792 121.223 -0.137 0.000 2.017 48 L HA -0.262 4.077 4.340 -0.002 0.000 0.208 48 L C 2.668 179.395 176.870 -0.239 0.000 1.073 48 L CA 1.492 56.228 54.840 -0.173 0.000 0.745 48 L CB -0.520 41.414 42.059 -0.210 0.000 0.894 48 L HN 0.365 nan 8.230 nan 0.000 0.432 49 M N -0.231 119.220 119.600 -0.249 0.000 2.086 49 M HA -0.238 4.241 4.480 -0.002 0.000 0.261 49 M C 2.251 178.402 176.300 -0.248 0.000 1.067 49 M CA 1.928 57.065 55.300 -0.272 0.000 1.116 49 M CB -0.074 32.391 32.600 -0.225 0.000 1.348 49 M HN 0.216 nan 8.290 nan 0.000 0.407 50 L N 0.167 121.251 121.223 -0.232 0.000 2.109 50 L HA -0.099 4.240 4.340 -0.002 0.000 0.207 50 L C 2.786 179.552 176.870 -0.174 0.000 1.086 50 L CA 0.983 55.654 54.840 -0.282 0.000 0.760 50 L CB -0.857 41.059 42.059 -0.240 0.000 0.910 50 L HN 0.415 nan 8.230 nan 0.000 0.437 51 A N -0.601 122.137 122.820 -0.136 0.000 1.969 51 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 51 A C 2.021 179.518 177.584 -0.145 0.000 1.169 51 A CA 1.154 53.115 52.037 -0.127 0.000 0.635 51 A CB -0.259 18.656 19.000 -0.141 0.000 0.810 51 A HN 0.279 nan 8.150 nan 0.000 0.445 52 E N -0.256 119.890 120.200 -0.089 0.000 2.516 52 E HA 0.012 4.361 4.350 -0.002 0.000 0.199 52 E C 0.828 177.503 176.600 0.125 0.000 1.069 52 E CA 0.406 56.865 56.400 0.098 0.000 0.876 52 E CB -0.091 29.574 29.700 -0.058 0.000 0.843 52 E HN 0.657 nan 8.360 nan 0.000 0.530 53 L N 0.038 121.240 121.223 -0.034 0.000 2.818 53 L HA 0.180 4.519 4.340 -0.002 0.000 0.243 53 L C 1.986 178.814 176.870 -0.069 0.000 1.185 53 L CA -0.114 54.733 54.840 0.012 0.000 0.988 53 L CB 0.113 42.192 42.059 0.033 0.000 1.292 53 L HN -0.062 nan 8.230 nan 0.000 0.519 54 K N 1.658 121.821 120.400 -0.395 0.000 2.103 54 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 54 K C 1.942 178.284 176.600 -0.429 0.000 1.048 54 K CA 1.878 57.810 56.287 -0.590 0.000 0.930 54 K CB 0.079 31.857 32.500 -1.203 0.000 0.716 54 K HN 0.461 nan 8.250 nan 0.000 0.444 55 N N 1.019 119.507 118.700 -0.354 0.000 2.364 55 N HA -0.156 4.583 4.740 -0.002 0.000 0.183 55 N C -0.078 175.313 175.510 -0.198 0.000 1.022 55 N CA 0.900 53.788 53.050 -0.270 0.000 0.883 55 N CB -0.140 38.007 38.487 -0.567 0.000 0.965 55 N HN 0.147 nan 8.380 nan 0.000 0.438 56 K N 0.541 120.861 120.400 -0.134 0.000 2.219 56 K HA 0.031 4.350 4.320 -0.002 0.000 0.258 56 K C 0.384 176.905 176.600 -0.132 0.000 1.008 56 K CA -0.452 55.786 56.287 -0.081 0.000 0.928 56 K CB 0.700 33.218 32.500 0.031 0.000 0.983 56 K HN -0.096 nan 8.250 nan 0.000 0.484 57 D N 0.911 121.237 120.400 -0.124 0.000 2.144 57 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 57 D C 0.766 176.924 176.300 -0.237 0.000 0.984 57 D CA 1.360 55.272 54.000 -0.147 0.000 0.834 57 D CB -0.013 40.724 40.800 -0.105 0.000 0.955 57 D HN 0.363 nan 8.370 nan 0.000 0.465 58 N N 0.099 118.573 118.700 -0.376 0.000 2.362 58 N HA -0.029 4.709 4.740 -0.002 0.000 0.204 58 N C 1.246 176.206 175.510 -0.918 0.000 1.166 58 N CA 0.051 52.718 53.050 -0.638 0.000 0.831 58 N CB 0.070 38.096 38.487 -0.768 0.000 1.008 58 N HN 0.077 nan 8.380 nan 0.000 0.472 59 S N -0.308 115.062 115.700 -0.549 0.000 2.442 59 S HA -0.054 4.415 4.470 -0.002 0.000 0.236 59 S C 1.703 176.177 174.600 -0.210 0.000 1.007 59 S CA 0.723 58.732 58.200 -0.318 0.000 0.965 59 S CB 0.075 63.161 63.200 -0.190 0.000 0.773 59 S HN 0.068 nan 8.310 nan 0.000 0.504 60 K N 1.193 121.464 120.400 -0.215 0.000 2.167 60 K HA 0.255 4.574 4.320 -0.002 0.000 0.203 60 K C 1.985 178.513 176.600 -0.119 0.000 1.052 60 K CA 0.738 56.945 56.287 -0.133 0.000 0.956 60 K CB -0.477 31.957 32.500 -0.110 0.000 0.735 60 K HN 0.491 nan 8.250 nan 0.000 0.451 61 I N 0.306 120.766 120.570 -0.182 0.000 2.252 61 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 61 I C 2.050 178.164 176.117 -0.005 0.000 1.102 61 I CA 1.166 62.392 61.300 -0.123 0.000 1.385 61 I CB -0.378 37.519 38.000 -0.171 0.000 1.064 61 I HN 0.009 nan 8.210 nan 0.000 0.414 62 Y N 0.676 120.920 120.300 -0.093 0.000 2.145 62 Y HA -0.266 4.283 4.550 -0.002 0.000 0.286 62 Y C 2.746 178.572 175.900 -0.123 0.000 1.145 62 Y CA 1.092 59.129 58.100 -0.106 0.000 1.148 62 Y CB -1.217 37.182 38.460 -0.102 0.000 0.981 62 Y HN 0.187 nan 8.280 nan 0.000 0.507 63 Q N 1.014 120.845 119.800 0.052 0.000 2.181 63 Q HA -0.199 4.139 4.340 -0.002 0.000 0.205 63 Q C 2.158 178.141 176.000 -0.028 0.000 0.980 63 Q CA 1.933 57.736 55.803 -0.002 0.000 0.862 63 Q CB -0.191 28.540 28.738 -0.013 0.000 0.905 63 Q HN 0.286 nan 8.270 nan 0.000 0.429 64 K N -0.074 120.301 120.400 -0.043 0.000 2.026 64 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 64 K C 1.724 178.236 176.600 -0.147 0.000 1.048 64 K CA 1.381 57.628 56.287 -0.066 0.000 0.929 64 K CB -0.014 32.452 32.500 -0.057 0.000 0.713 64 K HN -0.004 nan 8.250 nan 0.000 0.439 65 K N 0.560 120.831 120.400 -0.215 0.000 2.032 65 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 65 K C 2.233 178.399 176.600 -0.723 0.000 1.048 65 K CA 1.651 57.610 56.287 -0.547 0.000 0.927 65 K CB -0.573 31.639 32.500 -0.479 0.000 0.712 65 K HN 0.256 nan 8.250 nan 0.000 0.441 66 I N 1.860 122.233 120.570 -0.328 0.000 2.118 66 I HA -0.314 3.855 4.170 -0.002 0.000 0.241 66 I C 1.913 177.987 176.117 -0.072 0.000 1.070 66 I CA 1.540 62.752 61.300 -0.147 0.000 1.327 66 I CB -0.305 37.670 38.000 -0.040 0.000 1.034 66 I HN 0.125 nan 8.210 nan 0.000 0.405 67 D N 0.489 120.864 120.400 -0.041 0.000 2.144 67 D HA -0.144 4.495 4.640 -0.002 0.000 0.199 67 D C 1.907 178.218 176.300 0.017 0.000 0.984 67 D CA 0.994 55.019 54.000 0.041 0.000 0.834 67 D CB -0.479 40.356 40.800 0.059 0.000 0.955 67 D HN 0.311 nan 8.370 nan 0.000 0.465 68 N N 0.378 119.033 118.700 -0.075 0.000 2.043 68 N HA -0.177 4.562 4.740 -0.002 0.000 0.193 68 N C 1.805 177.400 175.510 0.142 0.000 1.037 68 N CA 0.955 53.990 53.050 -0.026 0.000 0.851 68 N CB -0.624 37.771 38.487 -0.154 0.000 1.027 68 N HN 0.301 nan 8.380 nan 0.000 0.422 69 Y N 0.992 121.319 120.300 0.045 0.000 2.293 69 Y HA 0.077 4.626 4.550 -0.002 0.000 0.291 69 Y C 2.324 178.278 175.900 0.091 0.000 1.137 69 Y CA -0.142 57.980 58.100 0.037 0.000 1.202 69 Y CB -0.830 37.587 38.460 -0.071 0.000 0.990 69 Y HN 0.041 nan 8.280 nan 0.000 0.537 70 I N -0.271 120.424 120.570 0.208 0.000 2.163 70 I HA -0.229 3.939 4.170 -0.002 0.000 0.240 70 I C 2.353 178.552 176.117 0.137 0.000 1.081 70 I CA 1.271 62.660 61.300 0.150 0.000 1.353 70 I CB -0.246 37.843 38.000 0.149 0.000 1.054 70 I HN 0.055 nan 8.210 nan 0.000 0.407 71 E N 0.231 120.510 120.200 0.132 0.000 2.085 71 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 71 E C 2.005 178.686 176.600 0.135 0.000 0.994 71 E CA 1.483 57.944 56.400 0.102 0.000 0.801 71 E CB -0.560 29.188 29.700 0.080 0.000 0.743 71 E HN 0.555 nan 8.360 nan 0.000 0.453 72 Y N 0.960 121.309 120.300 0.082 0.000 2.224 72 Y HA -0.183 4.365 4.550 -0.002 0.000 0.289 72 Y C 2.194 178.130 175.900 0.060 0.000 1.146 72 Y CA 1.383 59.536 58.100 0.088 0.000 1.182 72 Y CB -0.200 38.343 38.460 0.137 0.000 0.983 72 Y HN -0.044 nan 8.280 nan 0.000 0.524 73 I N -0.851 119.813 120.570 0.158 0.000 2.142 73 I HA -0.281 3.888 4.170 -0.002 0.000 0.240 73 I C 2.601 178.692 176.117 -0.043 0.000 1.078 73 I CA 1.523 62.841 61.300 0.030 0.000 1.343 73 I CB -0.691 37.336 38.000 0.044 0.000 1.046 73 I HN 0.280 nan 8.210 nan 0.000 0.405 74 V N -0.606 119.298 119.914 -0.016 0.000 2.407 74 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 74 V C 2.547 178.605 176.094 -0.061 0.000 1.055 74 V CA 2.494 64.773 62.300 -0.035 0.000 1.049 74 V CB -0.316 31.496 31.823 -0.018 0.000 0.662 74 V HN 0.538 nan 8.190 nan 0.000 0.455 75 S N -0.299 115.354 115.700 -0.078 0.000 2.370 75 S HA -0.223 4.246 4.470 -0.002 0.000 0.226 75 S C 2.089 176.615 174.600 -0.123 0.000 1.033 75 S CA 1.688 59.826 58.200 -0.103 0.000 1.011 75 S CB -0.457 62.674 63.200 -0.114 0.000 0.852 75 S HN 0.671 nan 8.310 nan 0.000 0.457 76 K N 0.977 121.281 120.400 -0.161 0.000 2.155 76 K HA 0.185 4.504 4.320 -0.002 0.000 0.203 76 K C 2.119 178.746 176.600 0.044 0.000 1.052 76 K CA 0.671 56.929 56.287 -0.050 0.000 0.948 76 K CB -0.704 31.709 32.500 -0.145 0.000 0.728 76 K HN 0.438 nan 8.250 nan 0.000 0.448 77 L N 1.230 122.432 121.223 -0.035 0.000 2.072 77 L HA -0.155 4.183 4.340 -0.002 0.000 0.205 77 L C 2.579 179.416 176.870 -0.055 0.000 1.079 77 L CA 1.505 56.318 54.840 -0.045 0.000 0.752 77 L CB -0.633 41.379 42.059 -0.079 0.000 0.906 77 L HN 0.212 nan 8.230 nan 0.000 0.436 78 S N -1.373 114.284 115.700 -0.071 0.000 2.399 78 S HA -0.175 4.294 4.470 -0.002 0.000 0.231 78 S C 1.859 176.386 174.600 -0.122 0.000 1.022 78 S CA 1.779 59.928 58.200 -0.085 0.000 0.983 78 S CB -0.518 62.636 63.200 -0.078 0.000 0.803 78 S HN 0.366 nan 8.310 nan 0.000 0.480 79 T N -0.033 114.416 114.554 -0.174 0.000 2.937 79 T HA 0.168 4.517 4.350 -0.002 0.000 0.260 79 T C 0.890 175.307 174.700 -0.471 0.000 1.051 79 T CA 1.092 62.966 62.100 -0.376 0.000 1.141 79 T CB -0.270 68.257 68.868 -0.568 0.000 0.879 79 T HN 0.607 nan 8.240 nan 0.000 0.459 80 Y N 0.431 120.702 120.300 -0.049 0.000 2.430 80 Y HA 0.454 5.003 4.550 -0.002 0.000 0.254 80 Y C 1.627 177.508 175.900 -0.033 0.000 1.088 80 Y CA -0.134 57.949 58.100 -0.027 0.000 1.267 80 Y CB 0.184 38.636 38.460 -0.013 0.000 1.204 80 Y HN 0.347 nan 8.280 nan 0.000 0.515 81 G N 1.138 109.969 108.800 0.053 0.000 2.750 81 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.228 81 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.228 81 G C -1.002 173.866 174.900 -0.054 0.000 1.367 81 G CA -0.459 44.622 45.100 -0.033 0.000 0.871 81 G HN 0.142 nan 8.290 nan 0.000 0.560 82 L N -0.577 120.544 121.223 -0.170 0.000 2.341 82 L HA 0.588 4.927 4.340 -0.002 0.000 0.267 82 L C 1.142 178.006 176.870 -0.009 0.000 1.009 82 L CA -0.965 53.783 54.840 -0.152 0.000 0.819 82 L CB 2.003 43.828 42.059 -0.392 0.000 1.323 82 L HN 0.531 nan 8.230 nan 0.000 0.425 83 L N 0.265 121.555 121.223 0.112 0.000 2.616 83 L HA 0.228 4.566 4.340 -0.002 0.000 0.229 83 L C 0.387 177.372 176.870 0.191 0.000 1.110 83 L CA 0.470 55.426 54.840 0.195 0.000 0.884 83 L CB 0.664 42.838 42.059 0.192 0.000 1.115 83 L HN 0.581 nan 8.230 nan 0.000 0.481 84 T N -1.527 113.051 114.554 0.041 0.000 2.956 84 T HA 0.451 4.800 4.350 -0.002 0.000 0.312 84 T C 0.523 174.904 174.700 -0.532 0.000 1.151 84 T CA -0.254 61.634 62.100 -0.353 0.000 1.024 84 T CB 1.872 70.677 68.868 -0.105 0.000 1.140 84 T HN 0.067 nan 8.240 nan 0.000 0.473 85 G N 2.046 109.959 108.800 -1.479 0.000 3.233 85 G HA2 0.250 4.209 3.960 -0.002 0.000 0.227 85 G HA3 0.250 4.209 3.960 -0.002 0.000 0.227 85 G C 0.702 175.418 174.900 -0.307 0.000 1.175 85 G CA 0.285 44.976 45.100 -0.682 0.000 0.781 85 G HN 0.949 nan 8.290 nan 0.000 0.542 86 S N -0.231 115.323 115.700 -0.242 0.000 2.579 86 S HA 0.184 4.653 4.470 -0.002 0.000 0.275 86 S C 1.468 176.065 174.600 -0.006 0.000 1.345 86 S CA -0.544 57.646 58.200 -0.018 0.000 1.031 86 S CB 1.407 64.650 63.200 0.073 0.000 0.892 86 S HN 0.069 nan 8.310 nan 0.000 0.529 87 L N 2.180 123.442 121.223 0.064 0.000 1.989 87 L HA -0.026 4.313 4.340 -0.002 0.000 0.211 87 L C 1.841 178.657 176.870 -0.090 0.000 1.071 87 L CA 1.978 56.817 54.840 -0.002 0.000 0.749 87 L CB -1.018 41.107 42.059 0.110 0.000 0.890 87 L HN 0.874 nan 8.230 nan 0.000 0.431 88 Y N -1.858 118.475 120.300 0.056 0.000 2.510 88 Y HA 0.099 4.648 4.550 -0.002 0.000 0.273 88 Y C 2.274 178.202 175.900 0.046 0.000 1.119 88 Y CA 0.896 59.041 58.100 0.075 0.000 1.286 88 Y CB 0.240 38.786 38.460 0.143 0.000 1.061 88 Y HN 0.179 nan 8.280 nan 0.000 0.542 89 S N -1.750 114.037 115.700 0.144 0.000 2.604 89 S HA 0.328 4.797 4.470 -0.002 0.000 0.235 89 S C 0.971 175.525 174.600 -0.077 0.000 1.043 89 S CA 0.255 58.493 58.200 0.063 0.000 0.997 89 S CB 0.738 64.095 63.200 0.262 0.000 0.956 89 S HN 0.368 nan 8.310 nan 0.000 0.535 90 G N 0.603 109.358 108.800 -0.075 0.000 3.212 90 G HA2 0.639 4.598 3.960 -0.002 0.000 0.188 90 G HA3 0.639 4.598 3.960 -0.002 0.000 0.188 90 G C 0.917 175.726 174.900 -0.152 0.000 1.254 90 G CA 0.073 45.098 45.100 -0.125 0.000 0.957 90 G HN 0.170 nan 8.290 nan 0.000 0.596 91 A N -0.642 122.106 122.820 -0.119 0.000 1.933 91 A HA 0.192 4.510 4.320 -0.002 0.000 0.218 91 A C 2.649 180.092 177.584 -0.234 0.000 1.175 91 A CA 2.701 54.671 52.037 -0.112 0.000 0.628 91 A CB -0.936 18.116 19.000 0.085 0.000 0.814 91 A HN 1.331 nan 8.150 nan 0.000 0.444 92 A N -0.541 122.124 122.820 -0.259 0.000 1.933 92 A HA 0.141 4.460 4.320 -0.002 0.000 0.218 92 A C 2.369 179.664 177.584 -0.483 0.000 1.175 92 A CA 1.839 53.596 52.037 -0.468 0.000 0.628 92 A CB -1.252 17.622 19.000 -0.211 0.000 0.814 92 A HN 0.700 nan 8.150 nan 0.000 0.444 93 G N 0.041 108.657 108.800 -0.307 0.000 2.402 93 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 93 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 93 G C 1.508 176.239 174.900 -0.280 0.000 1.162 93 G CA 1.073 45.990 45.100 -0.305 0.000 0.777 93 G HN 0.483 nan 8.290 nan 0.000 0.539 94 I N 1.369 121.787 120.570 -0.253 0.000 2.179 94 I HA -0.144 4.025 4.170 -0.002 0.000 0.242 94 I C 3.295 179.288 176.117 -0.206 0.000 1.088 94 I CA 0.983 62.162 61.300 -0.202 0.000 1.357 94 I CB -0.261 37.639 38.000 -0.167 0.000 1.051 94 I HN 0.229 nan 8.210 nan 0.000 0.409 95 A N 0.828 123.460 122.820 -0.313 0.000 1.902 95 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 95 A C 2.282 179.722 177.584 -0.241 0.000 1.181 95 A CA 1.564 53.400 52.037 -0.336 0.000 0.623 95 A CB -0.884 17.750 19.000 -0.609 0.000 0.818 95 A HN 0.379 nan 8.150 nan 0.000 0.443 96 L N 0.956 121.974 121.223 -0.342 0.000 2.042 96 L HA -0.189 4.149 4.340 -0.002 0.000 0.210 96 L C 2.765 179.664 176.870 0.049 0.000 1.076 96 L CA 2.777 57.605 54.840 -0.019 0.000 0.749 96 L CB -0.576 41.456 42.059 -0.045 0.000 0.893 96 L HN 0.532 nan 8.230 nan 0.000 0.432 97 S N -0.593 115.077 115.700 -0.051 0.000 2.442 97 S HA -0.148 4.321 4.470 -0.002 0.000 0.236 97 S C 1.709 176.365 174.600 0.094 0.000 1.007 97 S CA 1.185 59.379 58.200 -0.009 0.000 0.965 97 S CB -0.836 62.306 63.200 -0.097 0.000 0.773 97 S HN 0.674 nan 8.310 nan 0.000 0.504 98 I N -2.713 117.871 120.570 0.024 0.000 4.154 98 I HA 0.420 4.589 4.170 -0.002 0.000 0.334 98 I C 1.588 177.603 176.117 -0.169 0.000 1.371 98 I CA -0.376 60.851 61.300 -0.121 0.000 1.110 98 I CB 0.019 37.946 38.000 -0.122 0.000 1.085 98 I HN 0.127 nan 8.210 nan 0.000 0.398 99 L N 3.251 124.520 121.223 0.078 0.000 2.043 99 L HA -0.257 4.081 4.340 -0.002 0.000 0.212 99 L C 2.862 179.813 176.870 0.134 0.000 1.075 99 L CA 2.438 57.353 54.840 0.126 0.000 0.752 99 L CB -1.074 41.093 42.059 0.180 0.000 0.891 99 L HN 0.575 nan 8.230 nan 0.000 0.432 100 H N -1.282 117.930 119.070 0.237 0.000 2.543 100 H HA -0.104 4.451 4.556 -0.002 0.000 0.286 100 H C 1.755 177.114 175.328 0.053 0.000 1.037 100 H CA 1.352 57.529 56.048 0.214 0.000 1.250 100 H CB -0.585 29.265 29.762 0.147 0.000 1.373 100 H HN 0.468 nan 8.280 nan 0.000 0.580 101 L N 0.232 121.097 121.223 -0.597 0.000 2.607 101 L HA 0.144 4.483 4.340 -0.002 0.000 0.228 101 L C 2.810 179.554 176.870 -0.209 0.000 1.123 101 L CA -0.018 54.468 54.840 -0.590 0.000 0.890 101 L CB -0.140 41.171 42.059 -1.246 0.000 1.103 101 L HN 0.115 nan 8.230 nan 0.000 0.468 102 R N 1.086 121.550 120.500 -0.061 0.000 2.159 102 R HA -0.225 4.114 4.340 -0.002 0.000 0.249 102 R C 1.421 177.787 176.300 0.111 0.000 1.136 102 R CA 1.956 58.096 56.100 0.066 0.000 0.951 102 R CB 0.052 30.391 30.300 0.064 0.000 0.876 102 R HN 0.291 nan 8.270 nan 0.000 0.440 103 E N -0.151 120.104 120.200 0.092 0.000 2.465 103 E HA -0.027 4.322 4.350 -0.002 0.000 0.191 103 E C 0.604 177.270 176.600 0.110 0.000 1.053 103 E CA 0.208 56.664 56.400 0.094 0.000 0.869 103 E CB 0.453 30.200 29.700 0.078 0.000 0.977 103 E HN 0.430 nan 8.360 nan 0.000 0.483 104 D N 0.766 121.259 120.400 0.154 0.000 2.183 104 D HA -0.016 4.623 4.640 -0.002 0.000 0.205 104 D C 0.442 176.859 176.300 0.195 0.000 0.962 104 D CA 1.047 55.154 54.000 0.179 0.000 0.849 104 D CB 0.496 41.406 40.800 0.182 0.000 0.978 104 D HN 0.076 nan 8.370 nan 0.000 0.488 105 D N -0.927 119.618 120.400 0.242 0.000 2.717 105 D HA -0.016 4.622 4.640 -0.002 0.000 0.223 105 D C 0.575 176.865 176.300 -0.017 0.000 1.240 105 D CA -0.176 53.842 54.000 0.031 0.000 0.801 105 D CB 1.647 42.341 40.800 -0.177 0.000 1.556 105 D HN -0.041 nan 8.370 nan 0.000 0.462 106 E N 2.386 122.556 120.200 -0.050 0.000 2.130 106 E HA -0.274 4.075 4.350 -0.002 0.000 0.196 106 E C 1.590 178.146 176.600 -0.073 0.000 0.998 106 E CA 1.239 57.616 56.400 -0.038 0.000 0.806 106 E CB -0.251 29.428 29.700 -0.035 0.000 0.738 106 E HN 0.469 nan 8.360 nan 0.000 0.459 107 K N 0.508 120.797 120.400 -0.185 0.000 2.097 107 K HA -0.206 4.113 4.320 -0.002 0.000 0.206 107 K C 1.773 178.280 176.600 -0.155 0.000 1.049 107 K CA 1.529 57.687 56.287 -0.215 0.000 0.933 107 K CB -0.509 31.799 32.500 -0.321 0.000 0.717 107 K HN 0.141 nan 8.250 nan 0.000 0.442 108 Y N 2.038 122.329 120.300 -0.014 0.000 2.163 108 Y HA -0.099 4.450 4.550 -0.002 0.000 0.288 108 Y C 2.630 178.526 175.900 -0.007 0.000 1.136 108 Y CA 1.297 59.384 58.100 -0.022 0.000 1.147 108 Y CB -0.656 37.780 38.460 -0.041 0.000 0.987 108 Y HN 0.111 nan 8.280 nan 0.000 0.509 109 K N 0.285 120.781 120.400 0.161 0.000 2.063 109 K HA -0.212 4.107 4.320 -0.002 0.000 0.208 109 K C 1.715 178.359 176.600 0.074 0.000 1.048 109 K CA 1.719 58.069 56.287 0.104 0.000 0.928 109 K CB -0.145 32.404 32.500 0.082 0.000 0.713 109 K HN 0.203 nan 8.250 nan 0.000 0.442 110 N N 1.163 119.890 118.700 0.045 0.000 2.084 110 N HA -0.178 4.561 4.740 -0.002 0.000 0.190 110 N C 1.699 177.233 175.510 0.039 0.000 1.030 110 N CA 1.030 54.099 53.050 0.031 0.000 0.849 110 N CB -0.429 38.059 38.487 0.002 0.000 1.012 110 N HN 0.158 nan 8.380 nan 0.000 0.423 111 L N 1.075 122.323 121.223 0.042 0.000 2.017 111 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 111 L C 1.983 178.884 176.870 0.053 0.000 1.073 111 L CA 1.321 56.187 54.840 0.042 0.000 0.745 111 L CB -0.752 41.338 42.059 0.052 0.000 0.894 111 L HN 0.135 nan 8.230 nan 0.000 0.432 112 L N -0.720 120.547 121.223 0.073 0.000 2.046 112 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 112 L C 2.273 179.201 176.870 0.096 0.000 1.077 112 L CA 1.336 56.224 54.840 0.080 0.000 0.747 112 L CB -0.806 41.312 42.059 0.098 0.000 0.896 112 L HN 0.279 nan 8.230 nan 0.000 0.432 113 D N -0.439 120.021 120.400 0.100 0.000 2.104 113 D HA -0.155 4.484 4.640 -0.002 0.000 0.194 113 D C 2.388 178.761 176.300 0.120 0.000 0.994 113 D CA 1.511 55.584 54.000 0.122 0.000 0.830 113 D CB -0.135 40.726 40.800 0.103 0.000 0.959 113 D HN 0.174 nan 8.370 nan 0.000 0.452 114 S N 0.459 116.213 115.700 0.090 0.000 2.359 114 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 114 S C 2.253 176.925 174.600 0.120 0.000 1.035 114 S CA 0.638 58.891 58.200 0.089 0.000 1.018 114 S CB -0.370 62.859 63.200 0.049 0.000 0.876 114 S HN 0.235 nan 8.310 nan 0.000 0.448 115 L N 1.738 123.014 121.223 0.089 0.000 2.012 115 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 115 L C 2.297 179.245 176.870 0.131 0.000 1.073 115 L CA 1.083 55.978 54.840 0.092 0.000 0.748 115 L CB -0.773 41.287 42.059 0.002 0.000 0.891 115 L HN 0.258 nan 8.230 nan 0.000 0.431 116 N N -0.239 118.525 118.700 0.105 0.000 2.084 116 N HA -0.151 4.588 4.740 -0.002 0.000 0.190 116 N C 1.935 177.514 175.510 0.115 0.000 1.030 116 N CA 1.073 54.156 53.050 0.054 0.000 0.849 116 N CB -0.307 38.173 38.487 -0.012 0.000 1.012 116 N HN 0.171 nan 8.380 nan 0.000 0.423 117 R N 0.348 120.966 120.500 0.196 0.000 2.081 117 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 117 R C 2.067 178.506 176.300 0.231 0.000 1.131 117 R CA 0.706 56.938 56.100 0.219 0.000 0.960 117 R CB -1.437 28.974 30.300 0.184 0.000 0.856 117 R HN 0.446 nan 8.270 nan 0.000 0.436 118 Y N 1.238 121.627 120.300 0.148 0.000 2.181 118 Y HA -0.139 4.410 4.550 -0.002 0.000 0.288 118 Y C 2.084 178.136 175.900 0.253 0.000 1.146 118 Y CA 1.321 59.546 58.100 0.209 0.000 1.164 118 Y CB -0.368 38.170 38.460 0.130 0.000 0.982 118 Y HN -0.078 nan 8.280 nan 0.000 0.515 119 I N 0.393 120.976 120.570 0.021 0.000 2.163 119 I HA -0.322 3.847 4.170 -0.002 0.000 0.243 119 I C 2.560 178.666 176.117 -0.018 0.000 1.085 119 I CA 2.035 63.310 61.300 -0.043 0.000 1.347 119 I CB -0.492 37.526 38.000 0.031 0.000 1.044 119 I HN 0.334 nan 8.210 nan 0.000 0.408 120 E N 0.491 120.712 120.200 0.034 0.000 2.051 120 E HA -0.314 4.035 4.350 -0.002 0.000 0.192 120 E C 2.299 178.914 176.600 0.024 0.000 0.991 120 E CA 1.559 57.992 56.400 0.055 0.000 0.799 120 E CB -0.313 29.486 29.700 0.164 0.000 0.748 120 E HN 0.483 nan 8.360 nan 0.000 0.449 121 Y N 0.532 120.805 120.300 -0.044 0.000 2.081 121 Y HA -0.320 4.229 4.550 -0.002 0.000 0.280 121 Y C 1.952 177.772 175.900 -0.134 0.000 1.163 121 Y CA 2.230 60.289 58.100 -0.068 0.000 1.135 121 Y CB -0.948 37.494 38.460 -0.029 0.000 0.970 121 Y HN 0.237 nan 8.280 nan 0.000 0.498 122 F N 0.144 119.657 119.950 -0.727 0.000 2.095 122 F HA -0.240 4.286 4.527 -0.002 0.000 0.298 122 F C 2.166 177.677 175.800 -0.481 0.000 1.104 122 F CA 2.245 59.785 58.000 -0.766 0.000 1.232 122 F CB -0.922 37.635 39.000 -0.739 0.000 0.987 122 F HN -0.035 nan 8.300 nan 0.000 0.475 123 V N 0.850 120.536 119.914 -0.379 0.000 2.295 123 V HA -0.292 3.826 4.120 -0.002 0.000 0.246 123 V C 2.579 178.412 176.094 -0.435 0.000 1.049 123 V CA 2.311 64.369 62.300 -0.404 0.000 1.024 123 V CB -0.809 30.917 31.823 -0.161 0.000 0.648 123 V HN 0.331 nan 8.190 nan 0.000 0.447 124 R N 0.091 120.400 120.500 -0.319 0.000 2.091 124 R HA -0.245 4.094 4.340 -0.002 0.000 0.238 124 R C 2.303 178.422 176.300 -0.301 0.000 1.136 124 R CA 2.069 58.021 56.100 -0.246 0.000 0.959 124 R CB -0.237 29.985 30.300 -0.129 0.000 0.856 124 R HN 0.536 nan 8.270 nan 0.000 0.437 125 E N 0.534 120.467 120.200 -0.446 0.000 2.072 125 E HA -0.190 4.159 4.350 -0.002 0.000 0.191 125 E C 1.702 178.062 176.600 -0.399 0.000 0.985 125 E CA 1.490 57.635 56.400 -0.425 0.000 0.801 125 E CB -0.016 29.297 29.700 -0.646 0.000 0.750 125 E HN 0.113 nan 8.360 nan 0.000 0.452 126 K N 0.220 120.273 120.400 -0.579 0.000 2.057 126 K HA -0.021 4.298 4.320 -0.002 0.000 0.207 126 K C 2.005 178.409 176.600 -0.327 0.000 1.049 126 K CA 1.531 57.521 56.287 -0.496 0.000 0.931 126 K CB -0.376 31.693 32.500 -0.719 0.000 0.714 126 K HN 0.231 nan 8.250 nan 0.000 0.440 127 I N 0.669 120.990 120.570 -0.415 0.000 2.252 127 I HA -0.227 3.942 4.170 -0.002 0.000 0.245 127 I C 2.160 178.214 176.117 -0.104 0.000 1.102 127 I CA 1.005 62.056 61.300 -0.415 0.000 1.385 127 I CB -0.302 37.392 38.000 -0.511 0.000 1.064 127 I HN 0.226 nan 8.210 nan 0.000 0.414 128 E N 0.927 121.065 120.200 -0.104 0.000 2.070 128 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 128 E C 2.027 178.640 176.600 0.023 0.000 1.004 128 E CA 1.672 58.056 56.400 -0.026 0.000 0.805 128 E CB -0.387 29.281 29.700 -0.052 0.000 0.744 128 E HN 0.539 nan 8.360 nan 0.000 0.451 129 G N -0.029 108.775 108.800 0.005 0.000 3.284 129 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.236 129 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.236 129 G C 0.055 175.002 174.900 0.078 0.000 1.158 129 G CA -0.573 44.543 45.100 0.026 0.000 0.774 129 G HN 0.052 nan 8.290 nan 0.000 0.545 130 F N 2.065 122.009 119.950 -0.009 0.000 2.543 130 F HA 0.383 4.909 4.527 -0.002 0.000 0.375 130 F C -0.097 175.750 175.800 0.078 0.000 1.075 130 F CA -1.186 56.849 58.000 0.058 0.000 1.225 130 F CB 0.769 39.860 39.000 0.152 0.000 1.099 130 F HN -0.001 nan 8.300 nan 0.000 0.561 131 N N 6.676 124.980 118.700 -0.660 0.000 2.479 131 N HA 0.099 4.838 4.740 -0.002 0.000 0.261 131 N C 0.535 175.505 175.510 -0.900 0.000 0.979 131 N CA -0.498 52.216 53.050 -0.560 0.000 0.930 131 N CB 1.217 39.547 38.487 -0.261 0.000 1.172 131 N HN 0.840 nan 8.380 nan 0.000 0.499 132 L N 3.918 124.700 121.223 -0.735 0.000 2.187 132 L HA -0.051 4.288 4.340 -0.002 0.000 0.213 132 L C 1.598 178.363 176.870 -0.175 0.000 1.100 132 L CA 1.853 56.462 54.840 -0.386 0.000 0.765 132 L CB -0.141 41.915 42.059 -0.005 0.000 0.904 132 L HN 0.628 nan 8.230 nan 0.000 0.437 133 E N -0.591 119.518 120.200 -0.153 0.000 2.265 133 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 133 E C 0.662 177.227 176.600 -0.058 0.000 0.996 133 E CA 0.925 57.281 56.400 -0.072 0.000 0.832 133 E CB -0.067 29.598 29.700 -0.058 0.000 0.756 133 E HN 0.613 nan 8.360 nan 0.000 0.491 134 N N 0.555 119.187 118.700 -0.113 0.000 2.238 134 N HA 0.102 4.841 4.740 -0.002 0.000 0.222 134 N C 0.165 175.665 175.510 -0.016 0.000 1.133 134 N CA -0.063 52.951 53.050 -0.061 0.000 0.854 134 N CB 0.614 39.057 38.487 -0.073 0.000 1.041 134 N HN 0.161 nan 8.380 nan 0.000 0.510 135 I N 1.344 121.918 120.570 0.008 0.000 2.741 135 I HA -0.089 4.080 4.170 -0.002 0.000 0.288 135 I C 0.068 176.300 176.117 0.192 0.000 1.192 135 I CA 0.967 62.377 61.300 0.184 0.000 1.426 135 I CB 0.448 38.629 38.000 0.302 0.000 1.367 135 I HN -0.080 nan 8.210 nan 0.000 0.563 136 T N 6.937 121.629 114.554 0.229 0.000 2.896 136 T HA 0.480 4.829 4.350 -0.002 0.000 0.297 136 T C -2.072 172.697 174.700 0.115 0.000 1.108 136 T CA -1.725 60.463 62.100 0.148 0.000 1.004 136 T CB 1.963 70.881 68.868 0.083 0.000 1.159 136 T HN 0.315 nan 8.240 nan 0.000 0.499 137 P HA -0.018 nan 4.420 nan 0.000 0.216 137 P C -1.690 175.339 177.300 -0.451 0.000 1.153 137 P CA 1.310 64.187 63.100 -0.372 0.000 0.858 137 P CB -0.771 30.832 31.700 -0.161 0.000 0.789 138 P HA -0.147 nan 4.420 nan 0.000 0.224 138 P C 0.924 178.223 177.300 -0.001 0.000 1.142 138 P CA 1.312 64.392 63.100 -0.033 0.000 0.778 138 P CB -0.475 31.255 31.700 0.050 0.000 0.764 139 D N -1.345 119.063 120.400 0.013 0.000 2.097 139 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 139 D C 1.643 178.042 176.300 0.164 0.000 0.984 139 D CA 1.470 55.573 54.000 0.172 0.000 0.826 139 D CB -0.399 40.653 40.800 0.420 0.000 0.973 139 D HN 0.426 nan 8.370 nan 0.000 0.460 140 Y N -0.251 120.156 120.300 0.177 0.000 2.426 140 Y HA 0.225 4.774 4.550 -0.002 0.000 0.249 140 Y C 0.371 176.349 175.900 0.130 0.000 1.103 140 Y CA -0.787 57.409 58.100 0.160 0.000 1.256 140 Y CB -0.169 38.366 38.460 0.126 0.000 1.208 140 Y HN -0.248 nan 8.280 nan 0.000 0.519 141 D N 0.793 121.001 120.400 -0.319 0.000 2.414 141 D HA 0.005 4.644 4.640 -0.002 0.000 0.259 141 D C 1.226 177.542 176.300 0.027 0.000 1.269 141 D CA -0.281 53.624 54.000 -0.159 0.000 1.028 141 D CB 0.931 41.560 40.800 -0.284 0.000 1.093 141 D HN -0.004 nan 8.370 nan 0.000 0.545 142 V N -0.186 119.731 119.914 0.005 0.000 2.407 142 V HA -0.127 3.992 4.120 -0.002 0.000 0.245 142 V C 2.159 178.359 176.094 0.177 0.000 1.041 142 V CA 0.860 63.218 62.300 0.097 0.000 1.040 142 V CB -0.541 31.308 31.823 0.043 0.000 0.671 142 V HN 0.511 nan 8.190 nan 0.000 0.455 143 I N 0.074 120.680 120.570 0.060 0.000 2.163 143 I HA -0.085 4.084 4.170 -0.002 0.000 0.240 143 I C 2.238 178.509 176.117 0.256 0.000 1.081 143 I CA 1.632 63.005 61.300 0.121 0.000 1.353 143 I CB -0.923 37.057 38.000 -0.034 0.000 1.054 143 I HN 0.363 nan 8.210 nan 0.000 0.407 144 E N 0.010 120.320 120.200 0.182 0.000 2.514 144 E HA 0.237 4.586 4.350 -0.002 0.000 0.215 144 E C 1.072 177.772 176.600 0.167 0.000 0.946 144 E CA 0.157 56.666 56.400 0.181 0.000 1.038 144 E CB 0.726 30.527 29.700 0.167 0.000 1.069 144 E HN 0.366 nan 8.360 nan 0.000 0.503 145 G N 0.338 109.213 108.800 0.125 0.000 2.702 145 G HA2 0.377 4.336 3.960 -0.002 0.000 0.254 145 G HA3 0.377 4.336 3.960 -0.002 0.000 0.254 145 G C 0.864 175.852 174.900 0.147 0.000 1.380 145 G CA -0.567 44.605 45.100 0.119 0.000 1.042 145 G HN -0.003 nan 8.290 nan 0.000 0.557 146 L N -0.230 121.077 121.223 0.140 0.000 2.156 146 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 146 L C 3.130 180.086 176.870 0.144 0.000 1.095 146 L CA 0.840 55.752 54.840 0.121 0.000 0.770 146 L CB -0.297 41.808 42.059 0.077 0.000 0.914 146 L HN 0.413 nan 8.230 nan 0.000 0.439 147 S N 0.372 116.177 115.700 0.175 0.000 2.353 147 S HA -0.150 4.319 4.470 -0.002 0.000 0.222 147 S C 2.060 176.773 174.600 0.188 0.000 1.035 147 S CA 1.442 59.751 58.200 0.181 0.000 1.025 147 S CB -0.615 62.701 63.200 0.194 0.000 0.902 147 S HN 0.601 nan 8.310 nan 0.000 0.440 148 G N 1.515 110.431 108.800 0.193 0.000 2.440 148 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.218 148 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.218 148 G C 1.357 176.375 174.900 0.196 0.000 1.154 148 G CA 0.748 45.983 45.100 0.224 0.000 0.767 148 G HN 0.478 nan 8.290 nan 0.000 0.552 149 I N -0.018 120.653 120.570 0.167 0.000 2.179 149 I HA -0.142 4.027 4.170 -0.002 0.000 0.242 149 I C 2.576 178.781 176.117 0.147 0.000 1.088 149 I CA 0.595 61.987 61.300 0.153 0.000 1.357 149 I CB -0.197 37.885 38.000 0.137 0.000 1.051 149 I HN 0.156 nan 8.210 nan 0.000 0.409 150 L N 0.221 121.510 121.223 0.111 0.000 2.079 150 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 150 L C 2.627 179.549 176.870 0.086 0.000 1.081 150 L CA 1.806 56.680 54.840 0.057 0.000 0.752 150 L CB -0.743 41.348 42.059 0.053 0.000 0.896 150 L HN 0.149 nan 8.230 nan 0.000 0.433 151 S N -1.634 114.175 115.700 0.182 0.000 2.353 151 S HA -0.313 4.156 4.470 -0.002 0.000 0.222 151 S C 2.084 176.799 174.600 0.192 0.000 1.035 151 S CA 1.714 60.069 58.200 0.259 0.000 1.025 151 S CB -0.647 62.745 63.200 0.320 0.000 0.902 151 S HN 0.662 nan 8.310 nan 0.000 0.440 152 Y N 1.923 122.255 120.300 0.054 0.000 2.114 152 Y HA -0.057 4.492 4.550 -0.002 0.000 0.284 152 Y C 1.951 177.805 175.900 -0.077 0.000 1.143 152 Y CA 1.782 59.868 58.100 -0.022 0.000 1.135 152 Y CB -0.657 37.773 38.460 -0.051 0.000 0.980 152 Y HN 0.256 nan 8.280 nan 0.000 0.499 153 L N -0.116 120.938 121.223 -0.282 0.000 2.081 153 L HA -0.273 4.066 4.340 -0.002 0.000 0.212 153 L C 2.390 179.010 176.870 -0.417 0.000 1.080 153 L CA 1.404 55.985 54.840 -0.431 0.000 0.754 153 L CB -0.696 41.226 42.059 -0.228 0.000 0.893 153 L HN 0.306 nan 8.230 nan 0.000 0.433 154 L N -0.558 120.493 121.223 -0.285 0.000 2.456 154 L HA -0.165 4.174 4.340 -0.002 0.000 0.224 154 L C 2.144 178.871 176.870 -0.239 0.000 1.148 154 L CA 0.525 55.195 54.840 -0.283 0.000 0.825 154 L CB -0.249 41.648 42.059 -0.270 0.000 0.937 154 L HN 0.317 nan 8.230 nan 0.000 0.450 155 L N -0.439 120.613 121.223 -0.286 0.000 2.492 155 L HA 0.045 4.384 4.340 -0.002 0.000 0.223 155 L C 0.758 177.428 176.870 -0.333 0.000 1.132 155 L CA 0.191 54.841 54.840 -0.317 0.000 0.850 155 L CB 0.059 41.831 42.059 -0.478 0.000 0.966 155 L HN 0.159 nan 8.230 nan 0.000 0.454 156 I N 0.060 120.418 120.570 -0.353 0.000 2.352 156 I HA 0.032 4.200 4.170 -0.002 0.000 0.290 156 I C 0.600 176.667 176.117 -0.084 0.000 1.036 156 I CA 0.105 61.274 61.300 -0.219 0.000 1.336 156 I CB 1.046 38.903 38.000 -0.238 0.000 1.407 156 I HN 0.085 nan 8.210 nan 0.000 0.497 157 N N 2.830 121.509 118.700 -0.035 0.000 2.422 157 N HA -0.068 4.671 4.740 -0.002 0.000 0.181 157 N C 0.169 175.703 175.510 0.041 0.000 1.080 157 N CA -0.027 53.027 53.050 0.007 0.000 0.893 157 N CB 0.126 38.609 38.487 -0.008 0.000 0.973 157 N HN 0.570 nan 8.380 nan 0.000 0.456 158 D N 1.908 122.348 120.400 0.066 0.000 2.451 158 D HA -0.110 4.529 4.640 -0.002 0.000 0.254 158 D C 1.023 177.341 176.300 0.030 0.000 1.204 158 D CA 0.210 54.240 54.000 0.050 0.000 0.896 158 D CB 0.597 41.449 40.800 0.086 0.000 1.136 158 D HN 0.421 nan 8.370 nan 0.000 0.499 159 E N 2.540 122.733 120.200 -0.011 0.000 2.409 159 E HA -0.273 4.076 4.350 -0.002 0.000 0.198 159 E C 1.371 177.929 176.600 -0.070 0.000 1.024 159 E CA 0.710 57.107 56.400 -0.003 0.000 0.861 159 E CB -0.249 29.445 29.700 -0.009 0.000 0.788 159 E HN 0.696 nan 8.360 nan 0.000 0.521 160 Q N -0.172 119.502 119.800 -0.209 0.000 2.364 160 Q HA -0.175 4.164 4.340 -0.002 0.000 0.209 160 Q C 0.620 176.378 176.000 -0.403 0.000 0.977 160 Q CA 1.197 56.789 55.803 -0.350 0.000 0.885 160 Q CB -0.383 28.052 28.738 -0.505 0.000 0.941 160 Q HN 0.426 nan 8.270 nan 0.000 0.464 161 Y N 0.762 121.051 120.300 -0.019 0.000 2.468 161 Y HA 0.148 4.697 4.550 -0.002 0.000 0.268 161 Y C 0.903 176.762 175.900 -0.068 0.000 1.177 161 Y CA -0.479 57.592 58.100 -0.049 0.000 1.265 161 Y CB 0.310 38.722 38.460 -0.080 0.000 1.103 161 Y HN 0.129 nan 8.280 nan 0.000 0.522 162 D N 0.415 120.866 120.400 0.085 0.000 2.117 162 D HA -0.172 4.467 4.640 -0.002 0.000 0.197 162 D C 1.553 177.901 176.300 0.080 0.000 0.987 162 D CA 1.517 55.598 54.000 0.135 0.000 0.829 162 D CB -0.019 40.886 40.800 0.176 0.000 0.961 162 D HN 0.294 nan 8.370 nan 0.000 0.460 163 D N 0.137 120.567 120.400 0.051 0.000 2.097 163 D HA -0.123 4.516 4.640 -0.002 0.000 0.195 163 D C 2.222 178.537 176.300 0.026 0.000 0.989 163 D CA 0.355 54.377 54.000 0.036 0.000 0.827 163 D CB -0.377 40.435 40.800 0.021 0.000 0.966 163 D HN 0.126 nan 8.370 nan 0.000 0.456 164 L N 1.546 122.791 121.223 0.036 0.000 2.013 164 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 164 L C 1.965 178.817 176.870 -0.031 0.000 1.073 164 L CA 1.869 56.720 54.840 0.018 0.000 0.753 164 L CB -0.406 41.698 42.059 0.075 0.000 0.890 164 L HN -0.135 nan 8.230 nan 0.000 0.432 165 K N -0.533 119.821 120.400 -0.077 0.000 2.032 165 K HA -0.155 4.164 4.320 -0.002 0.000 0.209 165 K C 2.111 178.658 176.600 -0.088 0.000 1.048 165 K CA 2.052 58.231 56.287 -0.181 0.000 0.927 165 K CB -0.331 31.877 32.500 -0.486 0.000 0.712 165 K HN 0.365 nan 8.250 nan 0.000 0.441 166 I N 0.688 121.249 120.570 -0.014 0.000 2.315 166 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 166 I C 2.222 178.358 176.117 0.032 0.000 1.117 166 I CA 0.556 61.880 61.300 0.041 0.000 1.404 166 I CB -0.086 37.959 38.000 0.075 0.000 1.071 166 I HN 0.111 nan 8.210 nan 0.000 0.419 167 L N 0.796 122.029 121.223 0.017 0.000 2.012 167 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 167 L C 2.331 179.220 176.870 0.032 0.000 1.073 167 L CA 1.974 56.823 54.840 0.016 0.000 0.748 167 L CB -0.338 41.712 42.059 -0.015 0.000 0.891 167 L HN 0.118 nan 8.230 nan 0.000 0.431 168 I N -0.928 119.644 120.570 0.003 0.000 2.179 168 I HA -0.325 3.844 4.170 -0.002 0.000 0.242 168 I C 2.394 178.572 176.117 0.102 0.000 1.088 168 I CA 1.601 62.920 61.300 0.032 0.000 1.357 168 I CB -0.279 37.717 38.000 -0.006 0.000 1.051 168 I HN 0.230 nan 8.210 nan 0.000 0.409 169 I N 0.884 121.487 120.570 0.055 0.000 2.163 169 I HA -0.342 3.827 4.170 -0.002 0.000 0.243 169 I C 2.223 178.378 176.117 0.064 0.000 1.085 169 I CA 1.497 62.832 61.300 0.058 0.000 1.347 169 I CB -0.478 37.549 38.000 0.044 0.000 1.044 169 I HN 0.303 nan 8.210 nan 0.000 0.408 170 N N 0.450 119.191 118.700 0.068 0.000 2.120 170 N HA -0.211 4.528 4.740 -0.002 0.000 0.188 170 N C 1.732 177.277 175.510 0.057 0.000 1.024 170 N CA 1.282 54.364 53.050 0.054 0.000 0.852 170 N CB -0.552 37.968 38.487 0.055 0.000 1.003 170 N HN 0.318 nan 8.380 nan 0.000 0.424 171 F N 1.556 121.473 119.950 -0.056 0.000 2.102 171 F HA -0.071 4.455 4.527 -0.002 0.000 0.298 171 F C 1.966 177.704 175.800 -0.103 0.000 1.105 171 F CA 1.114 59.056 58.000 -0.097 0.000 1.239 171 F CB -0.280 38.639 39.000 -0.136 0.000 0.991 171 F HN -0.060 nan 8.300 nan 0.000 0.474 172 L N -0.420 120.832 121.223 0.047 0.000 1.989 172 L HA -0.263 4.076 4.340 -0.002 0.000 0.211 172 L C 2.584 179.372 176.870 -0.136 0.000 1.071 172 L CA 1.620 56.426 54.840 -0.058 0.000 0.749 172 L CB -1.211 40.895 42.059 0.079 0.000 0.890 172 L HN 0.080 nan 8.230 nan 0.000 0.431 173 S N 0.088 115.745 115.700 -0.070 0.000 2.365 173 S HA -0.263 4.206 4.470 -0.002 0.000 0.225 173 S C 1.744 176.278 174.600 -0.109 0.000 1.039 173 S CA 2.037 60.197 58.200 -0.068 0.000 1.033 173 S CB -0.618 62.564 63.200 -0.031 0.000 0.887 173 S HN 0.458 nan 8.310 nan 0.000 0.447 174 N N 1.138 119.750 118.700 -0.145 0.000 2.289 174 N HA -0.004 4.735 4.740 -0.002 0.000 0.184 174 N C 1.319 176.708 175.510 -0.203 0.000 1.016 174 N CA 0.705 53.660 53.050 -0.159 0.000 0.872 174 N CB -0.340 38.050 38.487 -0.162 0.000 0.973 174 N HN 0.377 nan 8.380 nan 0.000 0.433 175 L N -0.429 120.618 121.223 -0.295 0.000 2.551 175 L HA -0.010 4.329 4.340 -0.002 0.000 0.228 175 L C 1.725 178.486 176.870 -0.181 0.000 1.153 175 L CA 1.137 55.811 54.840 -0.276 0.000 0.851 175 L CB -0.552 41.272 42.059 -0.393 0.000 0.959 175 L HN 0.396 nan 8.230 nan 0.000 0.451 176 T N -4.413 110.058 114.554 -0.140 0.000 3.107 176 T HA 0.070 4.419 4.350 -0.002 0.000 0.249 176 T C 0.928 175.590 174.700 -0.063 0.000 1.096 176 T CA -0.312 61.733 62.100 -0.091 0.000 1.012 176 T CB 0.086 68.914 68.868 -0.066 0.000 0.977 176 T HN -0.099 nan 8.240 nan 0.000 0.527 177 K N 2.385 122.743 120.400 -0.069 0.000 2.237 177 K HA 0.477 4.796 4.320 -0.002 0.000 0.270 177 K C 0.512 177.089 176.600 -0.039 0.000 1.015 177 K CA 0.160 56.417 56.287 -0.051 0.000 0.949 177 K CB 0.456 32.925 32.500 -0.051 0.000 0.976 177 K HN 0.614 nan 8.250 nan 0.000 0.472 178 E N 1.521 121.703 120.200 -0.031 0.000 2.384 178 E HA -0.025 4.324 4.350 -0.002 0.000 0.266 178 E C 0.513 177.098 176.600 -0.025 0.000 1.012 178 E CA 0.073 56.458 56.400 -0.026 0.000 0.901 178 E CB 0.218 29.904 29.700 -0.023 0.000 0.967 178 E HN 0.776 nan 8.360 nan 0.000 0.435 179 N N 0.975 119.660 118.700 -0.025 0.000 3.166 179 N HA -0.095 4.643 4.740 -0.002 0.000 0.242 179 N C 1.350 176.843 175.510 -0.028 0.000 1.017 179 N CA 0.641 53.679 53.050 -0.021 0.000 1.113 179 N CB 0.055 38.536 38.487 -0.009 0.000 1.629 179 N HN 0.585 nan 8.380 nan 0.000 0.601 180 N N 0.662 119.336 118.700 -0.043 0.000 2.947 180 N HA 0.214 4.953 4.740 -0.002 0.000 0.289 180 N C 1.259 176.736 175.510 -0.055 0.000 1.364 180 N CA 1.187 54.203 53.050 -0.057 0.000 1.062 180 N CB -1.520 nan 38.487 nan 0.000 1.388 180 N HN 0.693 nan 8.380 nan 0.000 0.560 181 G N -2.190 106.587 108.800 -0.038 0.000 3.548 181 G HA2 0.097 4.055 3.960 -0.002 0.000 0.224 181 G HA3 0.097 4.055 3.960 -0.002 0.000 0.224 181 G C 0.514 175.394 174.900 -0.033 0.000 1.351 181 G CA 0.956 46.037 45.100 -0.032 0.000 0.905 181 G HN 1.908 nan 8.290 nan 0.000 0.561 182 L N -1.012 120.183 121.223 -0.046 0.000 2.464 182 L HA 0.951 5.290 4.340 -0.002 0.000 0.266 182 L C 0.730 177.558 176.870 -0.070 0.000 0.965 182 L CA 0.116 54.930 54.840 -0.044 0.000 0.833 182 L CB 1.231 43.270 42.059 -0.032 0.000 1.296 182 L HN 0.806 nan 8.230 nan 0.000 0.405 183 I N -0.720 119.822 120.570 -0.047 0.000 5.329 183 I HA -0.130 4.039 4.170 -0.002 0.000 0.325 183 I C 2.167 178.298 176.117 0.022 0.000 1.054 183 I CA 1.090 62.366 61.300 -0.041 0.000 1.623 183 I CB 0.127 38.074 38.000 -0.089 0.000 2.122 183 I HN 0.641 nan 8.210 nan 0.000 0.689 184 S N 1.562 117.262 115.700 0.000 0.000 2.425 184 S HA -0.369 4.100 4.470 -0.002 0.000 0.256 184 S C 1.986 176.593 174.600 0.011 0.000 1.101 184 S CA 2.875 61.076 58.200 0.001 0.000 1.188 184 S CB -1.041 62.135 63.200 -0.040 0.000 1.085 184 S HN 0.529 nan 8.310 nan 0.000 0.439 185 L N 0.044 121.238 121.223 -0.048 0.000 2.622 185 L HA 0.326 4.665 4.340 -0.002 0.000 0.233 185 L C 0.943 177.801 176.870 -0.020 0.000 1.156 185 L CA 0.988 55.748 54.840 -0.133 0.000 0.866 185 L CB -1.923 39.975 42.059 -0.268 0.000 0.980 185 L HN 0.474 nan 8.230 nan 0.000 0.448 186 Y N 1.153 121.413 120.300 -0.067 0.000 2.620 186 Y HA 0.397 4.946 4.550 -0.002 0.000 0.330 186 Y C 0.482 176.376 175.900 -0.011 0.000 1.186 186 Y CA -0.353 57.716 58.100 -0.051 0.000 1.467 186 Y CB 0.440 38.872 38.460 -0.047 0.000 1.262 186 Y HN 0.221 nan 8.280 nan 0.000 0.550 187 I N 6.136 126.479 120.570 -0.378 0.000 2.339 187 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 187 I C 0.385 176.374 176.117 -0.213 0.000 0.994 187 I CA -0.772 60.419 61.300 -0.180 0.000 1.191 187 I CB 0.477 38.388 38.000 -0.148 0.000 1.343 187 I HN 0.670 nan 8.210 nan 0.000 0.458 188 K N 3.209 123.621 120.400 0.019 0.000 2.319 188 K HA 0.156 4.474 4.320 -0.002 0.000 0.265 188 K C 1.246 177.864 176.600 0.029 0.000 1.000 188 K CA 0.314 56.647 56.287 0.077 0.000 0.943 188 K CB 0.275 32.835 32.500 0.101 0.000 0.950 188 K HN 0.701 nan 8.250 nan 0.000 0.485 189 S N 0.393 116.128 115.700 0.059 0.000 2.387 189 S HA -0.211 4.258 4.470 -0.002 0.000 0.230 189 S C 1.849 176.477 174.600 0.048 0.000 1.035 189 S CA 2.366 60.604 58.200 0.063 0.000 1.014 189 S CB -0.282 62.964 63.200 0.076 0.000 0.836 189 S HN 0.853 nan 8.310 nan 0.000 0.466 190 E N -0.010 120.215 120.200 0.042 0.000 2.204 190 E HA -0.094 4.255 4.350 -0.002 0.000 0.194 190 E C 0.762 177.378 176.600 0.028 0.000 0.989 190 E CA 0.949 57.368 56.400 0.032 0.000 0.824 190 E CB -0.357 29.361 29.700 0.030 0.000 0.756 190 E HN 0.462 nan 8.360 nan 0.000 0.477 191 N N 1.108 119.825 118.700 0.029 0.000 2.251 191 N HA 0.051 4.790 4.740 -0.002 0.000 0.217 191 N C -0.159 175.364 175.510 0.022 0.000 1.124 191 N CA 0.082 53.150 53.050 0.029 0.000 0.843 191 N CB 0.520 39.031 38.487 0.039 0.000 1.024 191 N HN 0.188 nan 8.380 nan 0.000 0.501 192 Q N 0.188 120.000 119.800 0.020 0.000 2.394 192 Q HA 0.174 4.513 4.340 -0.002 0.000 0.248 192 Q C 1.420 177.426 176.000 0.010 0.000 0.992 192 Q CA 0.125 55.939 55.803 0.019 0.000 0.888 192 Q CB 1.152 29.924 28.738 0.056 0.000 1.257 192 Q HN 0.193 nan 8.270 nan 0.000 0.462 193 M N 0.003 119.598 119.600 -0.010 0.000 2.374 193 M HA -0.093 4.386 4.480 -0.002 0.000 0.264 193 M C 0.574 176.866 176.300 -0.013 0.000 1.067 193 M CA 0.794 56.077 55.300 -0.028 0.000 1.103 193 M CB 0.149 32.695 32.600 -0.091 0.000 1.402 193 M HN 0.629 nan 8.290 nan 0.000 0.444 194 S N -2.180 113.519 115.700 -0.001 0.000 2.656 194 S HA 0.312 4.781 4.470 -0.002 0.000 0.273 194 S C 0.131 174.734 174.600 0.005 0.000 1.168 194 S CA -1.044 57.156 58.200 0.000 0.000 0.817 194 S CB 1.509 64.707 63.200 -0.005 0.000 1.146 194 S HN 0.180 nan 8.310 nan 0.000 0.475 195 Q N 0.971 120.770 119.800 -0.002 0.000 2.123 195 Q HA -0.061 4.278 4.340 -0.002 0.000 0.199 195 Q C 2.381 178.371 176.000 -0.017 0.000 0.966 195 Q CA 1.615 57.415 55.803 -0.005 0.000 0.845 195 Q CB -0.389 28.344 28.738 -0.008 0.000 0.907 195 Q HN 0.915 nan 8.270 nan 0.000 0.439 196 S N 1.552 117.235 115.700 -0.028 0.000 2.368 196 S HA -0.258 4.211 4.470 -0.002 0.000 0.226 196 S C 1.735 176.298 174.600 -0.062 0.000 1.044 196 S CA 1.682 59.851 58.200 -0.052 0.000 1.062 196 S CB -0.385 62.779 63.200 -0.061 0.000 0.931 196 S HN 0.403 nan 8.310 nan 0.000 0.440 197 E N 1.023 121.211 120.200 -0.020 0.000 2.106 197 E HA -0.037 4.312 4.350 -0.002 0.000 0.192 197 E C 2.401 179.055 176.600 0.091 0.000 0.984 197 E CA 1.104 57.530 56.400 0.044 0.000 0.806 197 E CB -0.339 29.430 29.700 0.116 0.000 0.750 197 E HN 0.558 nan 8.360 nan 0.000 0.458 198 S N 0.921 116.654 115.700 0.054 0.000 2.370 198 S HA -0.202 4.267 4.470 -0.002 0.000 0.226 198 S C 1.822 176.437 174.600 0.025 0.000 1.033 198 S CA 1.344 59.575 58.200 0.052 0.000 1.011 198 S CB -0.128 63.089 63.200 0.028 0.000 0.852 198 S HN 0.272 nan 8.310 nan 0.000 0.457 199 E N 0.272 120.460 120.200 -0.020 0.000 2.122 199 E HA 0.066 4.415 4.350 -0.002 0.000 0.190 199 E C 2.005 178.541 176.600 -0.106 0.000 0.977 199 E CA 0.411 56.783 56.400 -0.046 0.000 0.820 199 E CB -0.126 29.545 29.700 -0.049 0.000 0.770 199 E HN 0.432 nan 8.360 nan 0.000 0.462 200 M N 0.065 119.547 119.600 -0.197 0.000 2.213 200 M HA -0.137 4.342 4.480 -0.002 0.000 0.263 200 M C -0.070 175.905 176.300 -0.542 0.000 1.062 200 M CA 1.470 56.513 55.300 -0.429 0.000 1.105 200 M CB 0.342 32.558 32.600 -0.639 0.000 1.385 200 M HN 0.006 nan 8.290 nan 0.000 0.417 201 Y N -0.236 120.048 120.300 -0.028 0.000 2.638 201 Y HA 0.354 4.903 4.550 -0.002 0.000 0.367 201 Y C -1.903 173.992 175.900 -0.009 0.000 1.001 201 Y CA -2.720 55.364 58.100 -0.026 0.000 1.133 201 Y CB -0.241 38.186 38.460 -0.055 0.000 1.199 201 Y HN 0.188 nan 8.280 nan 0.000 0.642 202 P HA -0.076 nan 4.420 nan 0.000 0.226 202 P C 0.662 178.018 177.300 0.094 0.000 1.153 202 P CA 1.243 64.386 63.100 0.073 0.000 0.777 202 P CB 0.624 32.347 31.700 0.038 0.000 0.794 203 L N -1.591 119.709 121.223 0.129 0.000 2.910 203 L HA 0.403 4.742 4.340 -0.002 0.000 0.252 203 L C 1.070 178.075 176.870 0.225 0.000 1.195 203 L CA -0.101 54.830 54.840 0.153 0.000 1.003 203 L CB -0.299 41.842 42.059 0.137 0.000 1.328 203 L HN 0.056 nan 8.230 nan 0.000 0.540 204 G N 0.701 109.593 108.800 0.152 0.000 2.782 204 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.228 204 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.228 204 G C -0.532 174.188 174.900 -0.300 0.000 1.372 204 G CA -0.472 44.603 45.100 -0.041 0.000 0.862 204 G HN 0.527 nan 8.290 nan 0.000 0.547 205 C N -2.359 116.386 119.300 -0.924 0.000 3.292 205 C HA 0.722 5.180 4.460 -0.002 0.000 0.338 205 C C -0.513 173.841 174.990 -1.060 0.000 1.323 205 C CA -0.700 57.736 59.018 -0.970 0.000 1.232 205 C CB 1.016 28.176 27.740 -0.966 0.000 1.517 205 C HN 2.105 nan 8.230 nan 0.000 0.470 206 L N 3.489 124.364 121.223 -0.580 0.000 2.283 206 L HA 0.393 4.732 4.340 -0.002 0.000 0.287 206 L C 0.408 177.128 176.870 -0.250 0.000 1.073 206 L CA 0.345 55.005 54.840 -0.299 0.000 0.822 206 L CB 0.070 42.053 42.059 -0.126 0.000 1.186 206 L HN 0.852 nan 8.230 nan 0.000 0.436 207 N N 5.351 123.955 118.700 -0.160 0.000 2.497 207 N HA 0.053 4.792 4.740 -0.002 0.000 0.268 207 N C 0.032 175.567 175.510 0.042 0.000 1.171 207 N CA 0.091 53.129 53.050 -0.021 0.000 0.948 207 N CB 0.853 39.401 38.487 0.102 0.000 1.069 207 N HN 0.646 nan 8.380 nan 0.000 0.460 208 M N 1.893 121.558 119.600 0.108 0.000 2.412 208 M HA 0.219 4.698 4.480 -0.002 0.000 0.315 208 M C 0.726 177.152 176.300 0.211 0.000 1.092 208 M CA -0.319 55.053 55.300 0.118 0.000 0.974 208 M CB 0.114 32.735 32.600 0.035 0.000 1.437 208 M HN 0.405 nan 8.290 nan 0.000 0.524 209 G N 0.413 109.297 108.800 0.140 0.000 2.504 209 G HA2 0.402 4.361 3.960 -0.002 0.000 0.288 209 G HA3 0.402 4.361 3.960 -0.002 0.000 0.288 209 G C 0.608 175.343 174.900 -0.275 0.000 1.182 209 G CA -0.517 44.495 45.100 -0.148 0.000 0.894 209 G HN 0.239 nan 8.290 nan 0.000 0.521 210 L N 1.703 122.658 121.223 -0.447 0.000 2.027 210 L HA 0.083 4.422 4.340 -0.002 0.000 0.206 210 L C 2.916 179.429 176.870 -0.595 0.000 1.074 210 L CA 2.678 57.208 54.840 -0.517 0.000 0.745 210 L CB -0.509 41.110 42.059 -0.733 0.000 0.898 210 L HN 0.554 nan 8.230 nan 0.000 0.433 211 A N -1.802 120.489 122.820 -0.881 0.000 1.930 211 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 211 A C 1.727 178.837 177.584 -0.790 0.000 1.175 211 A CA 1.771 53.235 52.037 -0.954 0.000 0.627 211 A CB -0.590 17.734 19.000 -1.127 0.000 0.815 211 A HN 0.719 nan 8.150 nan 0.000 0.443 212 H N -2.390 116.472 119.070 -0.348 0.000 3.233 212 H HA 0.314 4.869 4.556 -0.002 0.000 0.263 212 H C 0.897 176.231 175.328 0.011 0.000 1.168 212 H CA 0.538 56.469 56.048 -0.193 0.000 1.159 212 H CB 0.406 30.068 29.762 -0.167 0.000 1.593 212 H HN 0.487 nan 8.280 nan 0.000 0.580 213 G N -0.017 108.862 108.800 0.131 0.000 3.183 213 G HA2 0.281 4.240 3.960 -0.002 0.000 0.247 213 G HA3 0.281 4.240 3.960 -0.002 0.000 0.247 213 G C 0.306 175.310 174.900 0.173 0.000 1.211 213 G CA -0.498 44.738 45.100 0.227 0.000 0.835 213 G HN 0.071 nan 8.290 nan 0.000 0.604 214 L N 0.551 121.842 121.223 0.113 0.000 2.109 214 L HA 0.207 4.546 4.340 -0.002 0.000 0.207 214 L C 3.078 180.018 176.870 0.117 0.000 1.086 214 L CA 2.527 57.426 54.840 0.098 0.000 0.760 214 L CB -0.580 41.541 42.059 0.103 0.000 0.910 214 L HN 0.563 nan 8.230 nan 0.000 0.437 215 A N -0.659 122.216 122.820 0.091 0.000 1.940 215 A HA -0.127 4.192 4.320 -0.002 0.000 0.219 215 A C 2.320 179.839 177.584 -0.107 0.000 1.176 215 A CA 1.647 53.581 52.037 -0.172 0.000 0.631 215 A CB -1.470 17.307 19.000 -0.372 0.000 0.814 215 A HN 0.497 nan 8.150 nan 0.000 0.446 216 G N -0.325 108.437 108.800 -0.063 0.000 2.402 216 G HA2 0.070 4.028 3.960 -0.002 0.000 0.216 216 G HA3 0.070 4.028 3.960 -0.002 0.000 0.216 216 G C 1.562 176.509 174.900 0.077 0.000 1.162 216 G CA 1.619 46.708 45.100 -0.019 0.000 0.777 216 G HN 0.874 nan 8.290 nan 0.000 0.539 217 V N 1.582 121.553 119.914 0.095 0.000 2.295 217 V HA 0.074 4.193 4.120 -0.002 0.000 0.246 217 V C 2.887 179.028 176.094 0.077 0.000 1.049 217 V CA 2.888 65.247 62.300 0.097 0.000 1.024 217 V CB -1.232 30.619 31.823 0.046 0.000 0.648 217 V HN 0.365 nan 8.190 nan 0.000 0.447 218 G N -0.908 107.917 108.800 0.042 0.000 2.491 218 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.218 218 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.218 218 G C 1.757 176.711 174.900 0.091 0.000 1.180 218 G CA 1.560 46.676 45.100 0.026 0.000 0.774 218 G HN 0.605 nan 8.290 nan 0.000 0.562 219 C N -0.217 119.158 119.300 0.125 0.000 2.413 219 C HA -0.022 4.437 4.460 -0.002 0.000 0.276 219 C C 2.679 177.870 174.990 0.335 0.000 1.236 219 C CA 0.649 59.847 59.018 0.301 0.000 1.735 219 C CB -0.904 27.043 27.740 0.345 0.000 2.031 219 C HN 0.460 nan 8.230 nan 0.000 0.474 220 I N 0.469 121.196 120.570 0.262 0.000 2.315 220 I HA -0.101 4.068 4.170 -0.002 0.000 0.248 220 I C 2.194 178.414 176.117 0.171 0.000 1.117 220 I CA 1.456 62.905 61.300 0.249 0.000 1.404 220 I CB -0.359 37.773 38.000 0.221 0.000 1.071 220 I HN 0.275 nan 8.210 nan 0.000 0.419 221 L N -0.251 121.057 121.223 0.141 0.000 2.093 221 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 221 L C 2.625 179.575 176.870 0.135 0.000 1.085 221 L CA 1.200 56.105 54.840 0.108 0.000 0.755 221 L CB -0.952 41.153 42.059 0.076 0.000 0.904 221 L HN 0.251 nan 8.230 nan 0.000 0.435 222 A N -0.543 122.394 122.820 0.195 0.000 1.873 222 A HA -0.280 4.039 4.320 -0.002 0.000 0.215 222 A C 2.215 179.952 177.584 0.254 0.000 1.186 222 A CA 1.520 53.727 52.037 0.284 0.000 0.616 222 A CB -0.902 18.338 19.000 0.401 0.000 0.823 222 A HN 0.426 nan 8.150 nan 0.000 0.442 223 Y N 0.812 121.141 120.300 0.049 0.000 2.145 223 Y HA -0.126 4.423 4.550 -0.002 0.000 0.286 223 Y C 2.700 178.403 175.900 -0.329 0.000 1.145 223 Y CA 1.100 59.002 58.100 -0.330 0.000 1.148 223 Y CB -0.807 37.173 38.460 -0.801 0.000 0.981 223 Y HN 0.319 nan 8.280 nan 0.000 0.507 224 A N -0.015 122.682 122.820 -0.206 0.000 1.892 224 A HA -0.325 3.994 4.320 -0.002 0.000 0.218 224 A C 2.393 179.921 177.584 -0.094 0.000 1.188 224 A CA 2.117 54.053 52.037 -0.169 0.000 0.631 224 A CB -1.601 17.384 19.000 -0.026 0.000 0.822 224 A HN 0.771 nan 8.150 nan 0.000 0.447 225 H N 0.475 119.476 119.070 -0.115 0.000 2.289 225 H HA -0.190 4.365 4.556 -0.002 0.000 0.296 225 H C 2.038 177.239 175.328 -0.211 0.000 1.091 225 H CA 2.290 58.271 56.048 -0.113 0.000 1.274 225 H CB -0.221 29.513 29.762 -0.048 0.000 1.364 225 H HN 0.557 nan 8.280 nan 0.000 0.490 226 I N -0.255 120.037 120.570 -0.462 0.000 2.493 226 I HA -0.125 4.043 4.170 -0.002 0.000 0.254 226 I C 1.817 177.600 176.117 -0.556 0.000 1.160 226 I CA 1.238 62.172 61.300 -0.610 0.000 1.445 226 I CB -0.245 37.258 38.000 -0.828 0.000 1.086 226 I HN -0.090 nan 8.210 nan 0.000 0.433 227 K N 1.431 121.502 120.400 -0.549 0.000 2.432 227 K HA 0.213 4.532 4.320 -0.002 0.000 0.196 227 K C 1.573 177.979 176.600 -0.325 0.000 1.038 227 K CA 0.904 56.941 56.287 -0.417 0.000 0.986 227 K CB -0.286 31.947 32.500 -0.446 0.000 0.782 227 K HN 0.685 nan 8.250 nan 0.000 0.485 228 G N 0.285 108.849 108.800 -0.394 0.000 2.175 228 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.182 228 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.182 228 G C -0.520 174.031 174.900 -0.581 0.000 1.003 228 G CA -0.504 44.287 45.100 -0.514 0.000 0.666 228 G HN 0.222 nan 8.290 nan 0.000 0.506 229 Y N 2.130 122.322 120.300 -0.179 0.000 2.712 229 Y HA 0.607 5.156 4.550 -0.002 0.000 0.328 229 Y C 0.580 176.456 175.900 -0.040 0.000 0.995 229 Y CA -0.205 57.833 58.100 -0.104 0.000 1.283 229 Y CB 1.377 39.766 38.460 -0.118 0.000 1.092 229 Y HN 0.563 nan 8.280 nan 0.000 0.519 230 S N 1.428 117.188 115.700 0.100 0.000 2.587 230 S HA 0.787 5.256 4.470 -0.002 0.000 0.269 230 S C -1.284 173.361 174.600 0.075 0.000 1.154 230 S CA -0.997 57.275 58.200 0.121 0.000 0.824 230 S CB 2.202 65.543 63.200 0.236 0.000 1.118 230 S HN 0.560 nan 8.310 nan 0.000 0.462 231 N N -0.301 118.430 118.700 0.051 0.000 2.902 231 N HA 0.435 5.173 4.740 -0.002 0.000 0.268 231 N C 0.214 175.729 175.510 0.008 0.000 1.450 231 N CA -0.990 52.076 53.050 0.027 0.000 0.819 231 N CB 0.114 38.614 38.487 0.022 0.000 1.540 231 N HN 0.648 nan 8.380 nan 0.000 0.545 232 E N -0.614 119.586 120.200 0.000 0.000 2.171 232 E HA -0.246 4.103 4.350 -0.002 0.000 0.197 232 E C 1.414 178.006 176.600 -0.014 0.000 0.997 232 E CA 1.790 58.184 56.400 -0.011 0.000 0.810 232 E CB -0.220 29.474 29.700 -0.009 0.000 0.738 232 E HN 0.634 nan 8.360 nan 0.000 0.467 233 A N 0.914 123.729 122.820 -0.008 0.000 1.929 233 A HA -0.150 4.169 4.320 -0.002 0.000 0.216 233 A C 2.283 179.860 177.584 -0.012 0.000 1.176 233 A CA 1.583 53.612 52.037 -0.012 0.000 0.628 233 A CB -0.420 18.575 19.000 -0.009 0.000 0.816 233 A HN 0.332 nan 8.150 nan 0.000 0.444 234 S N 0.005 115.703 115.700 -0.002 0.000 2.387 234 S HA -0.043 4.426 4.470 -0.002 0.000 0.226 234 S C 1.898 176.492 174.600 -0.009 0.000 1.026 234 S CA 1.283 59.486 58.200 0.004 0.000 0.972 234 S CB -0.671 62.545 63.200 0.027 0.000 0.814 234 S HN 0.417 nan 8.310 nan 0.000 0.477 235 L N 1.417 122.622 121.223 -0.030 0.000 2.093 235 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 235 L C 2.855 179.708 176.870 -0.029 0.000 1.085 235 L CA 1.292 56.095 54.840 -0.061 0.000 0.755 235 L CB -0.661 41.331 42.059 -0.111 0.000 0.904 235 L HN 0.351 nan 8.230 nan 0.000 0.435 236 S N -0.095 115.592 115.700 -0.023 0.000 2.402 236 S HA -0.102 4.367 4.470 -0.002 0.000 0.229 236 S C 2.176 176.767 174.600 -0.016 0.000 1.021 236 S CA 1.014 59.202 58.200 -0.020 0.000 0.974 236 S CB -0.181 63.003 63.200 -0.027 0.000 0.800 236 S HN 0.487 nan 8.310 nan 0.000 0.484 237 A N 1.522 124.332 122.820 -0.016 0.000 1.898 237 A HA -0.006 4.313 4.320 -0.002 0.000 0.216 237 A C 2.093 179.677 177.584 0.000 0.000 1.181 237 A CA 1.189 53.218 52.037 -0.015 0.000 0.620 237 A CB -0.676 18.312 19.000 -0.020 0.000 0.819 237 A HN 0.414 nan 8.150 nan 0.000 0.442 238 L N -0.405 120.821 121.223 0.005 0.000 2.017 238 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 238 L C 2.441 179.318 176.870 0.012 0.000 1.073 238 L CA 2.720 57.565 54.840 0.009 0.000 0.745 238 L CB -0.963 41.106 42.059 0.016 0.000 0.894 238 L HN 0.465 nan 8.230 nan 0.000 0.432 239 Q N -0.043 119.779 119.800 0.035 0.000 2.061 239 Q HA -0.294 4.045 4.340 -0.002 0.000 0.204 239 Q C 2.375 178.436 176.000 0.102 0.000 0.984 239 Q CA 2.522 58.375 55.803 0.083 0.000 0.846 239 Q CB -0.281 28.505 28.738 0.079 0.000 0.902 239 Q HN 0.556 nan 8.270 nan 0.000 0.421 240 K N -0.246 120.187 120.400 0.055 0.000 2.063 240 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 240 K C 1.927 178.615 176.600 0.146 0.000 1.048 240 K CA 1.610 57.937 56.287 0.066 0.000 0.928 240 K CB -0.270 32.232 32.500 0.003 0.000 0.713 240 K HN 0.272 nan 8.250 nan 0.000 0.442 241 I N 0.816 121.441 120.570 0.092 0.000 2.163 241 I HA -0.308 3.861 4.170 -0.002 0.000 0.243 241 I C 2.234 178.448 176.117 0.162 0.000 1.085 241 I CA 1.374 62.745 61.300 0.119 0.000 1.347 241 I CB -0.223 37.816 38.000 0.065 0.000 1.044 241 I HN 0.212 nan 8.210 nan 0.000 0.408 242 I N -0.143 120.433 120.570 0.010 0.000 2.252 242 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 242 I C 2.476 178.634 176.117 0.069 0.000 1.102 242 I CA 1.418 62.609 61.300 -0.181 0.000 1.385 242 I CB -0.385 37.275 38.000 -0.566 0.000 1.064 242 I HN 0.133 nan 8.210 nan 0.000 0.414 243 F N 1.634 121.612 119.950 0.046 0.000 2.154 243 F HA -0.256 4.270 4.527 -0.002 0.000 0.301 243 F C 2.250 178.136 175.800 0.144 0.000 1.087 243 F CA 1.730 59.801 58.000 0.120 0.000 1.274 243 F CB -0.104 38.956 39.000 0.100 0.000 1.009 243 F HN -0.075 nan 8.300 nan 0.000 0.485 244 I N -1.252 119.541 120.570 0.371 0.000 2.353 244 I HA -0.303 3.866 4.170 -0.002 0.000 0.248 244 I C 1.921 178.178 176.117 0.233 0.000 1.119 244 I CA 1.085 62.572 61.300 0.311 0.000 1.417 244 I CB -0.635 37.513 38.000 0.246 0.000 1.078 244 I HN 0.108 nan 8.210 nan 0.000 0.421 245 Y N 1.167 121.594 120.300 0.211 0.000 2.181 245 Y HA -0.231 4.318 4.550 -0.002 0.000 0.288 245 Y C 2.688 178.948 175.900 0.600 0.000 1.146 245 Y CA 1.320 59.623 58.100 0.337 0.000 1.164 245 Y CB -0.209 38.241 38.460 -0.017 0.000 0.982 245 Y HN 0.095 nan 8.280 nan 0.000 0.515 246 E N 0.153 120.631 120.200 0.463 0.000 2.110 246 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 246 E C 2.059 178.701 176.600 0.070 0.000 0.988 246 E CA 1.115 57.714 56.400 0.331 0.000 0.804 246 E CB -0.140 29.678 29.700 0.196 0.000 0.745 246 E HN 0.278 nan 8.360 nan 0.000 0.458 247 K N -0.235 120.088 120.400 -0.129 0.000 2.062 247 K HA -0.027 4.292 4.320 -0.002 0.000 0.205 247 K C 1.537 177.910 176.600 -0.378 0.000 1.051 247 K CA 0.877 56.923 56.287 -0.402 0.000 0.941 247 K CB -0.159 31.942 32.500 -0.664 0.000 0.719 247 K HN 0.020 nan 8.250 nan 0.000 0.440 248 F N 1.156 121.149 119.950 0.072 0.000 2.727 248 F HA 0.195 4.721 4.527 -0.002 0.000 0.302 248 F C 0.305 176.091 175.800 -0.023 0.000 1.097 248 F CA -0.407 57.627 58.000 0.056 0.000 1.330 248 F CB 0.093 39.138 39.000 0.075 0.000 1.084 248 F HN 0.011 nan 8.300 nan 0.000 0.578 249 E N 2.200 122.412 120.200 0.019 0.000 2.502 249 E HA 0.014 4.362 4.350 -0.002 0.000 0.261 249 E C 0.043 176.368 176.600 -0.458 0.000 0.974 249 E CA -0.216 55.797 56.400 -0.644 0.000 0.936 249 E CB 0.592 29.985 29.700 -0.512 0.000 0.926 249 E HN 0.272 nan 8.360 nan 0.000 0.459 250 L N 3.368 124.263 121.223 -0.548 0.000 2.476 250 L HA 0.180 4.519 4.340 -0.002 0.000 0.255 250 L C 0.502 177.181 176.870 -0.318 0.000 1.218 250 L CA 0.208 54.860 54.840 -0.314 0.000 0.819 250 L CB 0.398 42.315 42.059 -0.237 0.000 1.119 250 L HN 0.640 nan 8.230 nan 0.000 0.485 251 E N 0.400 120.468 120.200 -0.219 0.000 2.277 251 E HA 0.472 4.821 4.350 -0.002 0.000 0.266 251 E C -0.515 175.979 176.600 -0.178 0.000 0.901 251 E CA -0.751 55.527 56.400 -0.202 0.000 0.782 251 E CB 1.693 31.306 29.700 -0.144 0.000 1.228 251 E HN 0.439 nan 8.360 nan 0.000 0.424 252 R N 1.048 121.439 120.500 -0.182 0.000 3.992 252 R HA -0.290 4.049 4.340 -0.002 0.000 0.330 252 R C 1.176 177.397 176.300 -0.132 0.000 0.242 252 R CA 1.783 57.800 56.100 -0.138 0.000 1.095 252 R CB -1.567 28.676 30.300 -0.094 0.000 1.002 252 R HN 0.627 nan 8.270 nan 0.000 0.559 253 K N 1.890 122.236 120.400 -0.090 0.000 2.286 253 K HA -0.088 4.231 4.320 -0.002 0.000 0.203 253 K C 1.381 177.934 176.600 -0.078 0.000 1.045 253 K CA 1.395 57.642 56.287 -0.067 0.000 0.935 253 K CB -0.128 32.344 32.500 -0.046 0.000 0.737 253 K HN 0.288 nan 8.250 nan 0.000 0.460 254 K N 1.329 121.661 120.400 -0.114 0.000 2.498 254 K HA 0.051 4.370 4.320 -0.002 0.000 0.207 254 K C 0.030 176.496 176.600 -0.224 0.000 1.033 254 K CA -0.158 56.050 56.287 -0.131 0.000 1.138 254 K CB 0.511 32.940 32.500 -0.119 0.000 0.860 254 K HN 0.182 nan 8.250 nan 0.000 0.490 255 Q N 0.428 120.053 119.800 -0.291 0.000 2.333 255 Q HA -0.147 4.192 4.340 -0.002 0.000 0.299 255 Q C -0.611 175.097 176.000 -0.487 0.000 1.067 255 Q CA 0.768 56.234 55.803 -0.561 0.000 0.943 255 Q CB 0.091 28.385 28.738 -0.739 0.000 1.233 255 Q HN 0.290 nan 8.270 nan 0.000 0.401 256 F N 0.115 119.882 119.950 -0.306 0.000 2.926 256 F HA -0.256 4.270 4.527 -0.001 0.000 0.288 256 F C -0.816 174.857 175.800 -0.211 0.000 0.756 256 F CA 0.318 58.166 58.000 -0.253 0.000 1.292 256 F CB -1.985 36.981 39.000 -0.056 0.000 1.482 256 F HN 0.394 nan 8.300 nan 0.000 0.400 257 L N -0.609 120.421 121.223 -0.322 0.000 2.354 257 L HA 0.645 4.984 4.340 -0.002 0.000 0.269 257 L C -0.353 176.358 176.870 -0.264 0.000 1.005 257 L CA -0.573 54.210 54.840 -0.096 0.000 0.819 257 L CB 1.966 43.989 42.059 -0.059 0.000 1.311 257 L HN 0.102 nan 8.230 nan 0.000 0.423 258 W N 1.519 122.876 121.300 0.096 0.000 3.138 258 W HA 0.398 5.058 4.660 -0.000 0.000 0.331 258 W C -0.634 175.934 176.519 0.082 0.000 1.166 258 W CA -0.900 56.514 57.345 0.116 0.000 1.212 258 W CB 2.331 31.913 29.460 0.203 0.000 1.399 258 W HN 0.364 nan 8.180 nan 0.000 0.514 259 K N 1.077 121.631 120.400 0.258 0.000 2.276 259 K HA -0.005 4.314 4.320 -0.002 0.000 0.259 259 K C 0.624 177.347 176.600 0.204 0.000 1.001 259 K CA -0.140 56.251 56.287 0.174 0.000 0.927 259 K CB 0.920 33.495 32.500 0.125 0.000 0.969 259 K HN 0.237 nan 8.250 nan 0.000 0.490 260 D N 0.134 120.629 120.400 0.159 0.000 2.219 260 D HA -0.016 4.623 4.640 -0.002 0.000 0.205 260 D C 0.609 177.001 176.300 0.152 0.000 0.970 260 D CA 0.992 55.092 54.000 0.166 0.000 0.851 260 D CB 0.113 40.886 40.800 -0.045 0.000 0.943 260 D HN 0.636 nan 8.370 nan 0.000 0.488 261 G N -0.764 108.096 108.800 0.099 0.000 2.706 261 G HA2 0.601 4.560 3.960 -0.002 0.000 0.297 261 G HA3 0.601 4.560 3.960 -0.002 0.000 0.297 261 G C -1.495 173.360 174.900 -0.075 0.000 1.403 261 G CA -0.655 44.380 45.100 -0.107 0.000 0.954 261 G HN 0.023 nan 8.290 nan 0.000 0.500 262 L N 1.420 122.531 121.223 -0.187 0.000 2.341 262 L HA 0.569 4.908 4.340 -0.002 0.000 0.278 262 L C -0.122 176.687 176.870 -0.101 0.000 1.005 262 L CA -1.117 53.606 54.840 -0.195 0.000 0.818 262 L CB 2.066 43.858 42.059 -0.444 0.000 1.259 262 L HN 0.217 nan 8.230 nan 0.000 0.418 263 V N 1.894 121.811 119.914 0.006 0.000 2.716 263 V HA 0.314 4.433 4.120 -0.002 0.000 0.304 263 V C 1.218 177.418 176.094 0.177 0.000 1.053 263 V CA 0.172 62.566 62.300 0.157 0.000 0.984 263 V CB 1.595 33.509 31.823 0.151 0.000 1.021 263 V HN 0.998 nan 8.190 nan 0.000 0.467 264 A N 2.708 125.669 122.820 0.236 0.000 1.915 264 A HA -0.268 4.051 4.320 -0.002 0.000 0.220 264 A C 1.842 179.412 177.584 -0.023 0.000 1.198 264 A CA 2.468 54.461 52.037 -0.072 0.000 0.647 264 A CB -0.703 18.142 19.000 -0.258 0.000 0.825 264 A HN 1.050 nan 8.150 nan 0.000 0.456 265 D N -0.233 120.181 120.400 0.023 0.000 2.117 265 D HA -0.190 4.449 4.640 -0.002 0.000 0.197 265 D C 1.583 177.923 176.300 0.066 0.000 0.987 265 D CA 1.589 55.610 54.000 0.035 0.000 0.829 265 D CB -0.963 39.861 40.800 0.040 0.000 0.961 265 D HN 0.682 nan 8.370 nan 0.000 0.460 266 E N 0.419 120.663 120.200 0.074 0.000 2.085 266 E HA -0.109 4.240 4.350 -0.002 0.000 0.194 266 E C 2.494 179.220 176.600 0.209 0.000 0.994 266 E CA 0.694 57.167 56.400 0.122 0.000 0.801 266 E CB -0.196 29.537 29.700 0.055 0.000 0.743 266 E HN 0.326 nan 8.360 nan 0.000 0.453 267 L N 0.988 122.250 121.223 0.066 0.000 2.046 267 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 267 L C 2.444 179.447 176.870 0.221 0.000 1.077 267 L CA 1.326 56.259 54.840 0.154 0.000 0.747 267 L CB -0.343 41.719 42.059 0.005 0.000 0.896 267 L HN 0.038 nan 8.230 nan 0.000 0.432 268 K N 0.184 120.648 120.400 0.107 0.000 2.057 268 K HA -0.233 4.086 4.320 -0.002 0.000 0.207 268 K C 2.188 178.848 176.600 0.100 0.000 1.049 268 K CA 1.435 57.769 56.287 0.078 0.000 0.931 268 K CB -0.107 32.410 32.500 0.029 0.000 0.714 268 K HN 0.108 nan 8.250 nan 0.000 0.440 269 K N 1.110 121.581 120.400 0.118 0.000 2.148 269 K HA -0.156 4.163 4.320 -0.002 0.000 0.204 269 K C 0.031 176.696 176.600 0.108 0.000 1.050 269 K CA 1.495 57.843 56.287 0.102 0.000 0.942 269 K CB 0.223 32.781 32.500 0.096 0.000 0.724 269 K HN 0.093 nan 8.250 nan 0.000 0.446 270 E N -0.899 119.420 120.200 0.200 0.000 3.413 270 E HA -0.213 4.136 4.350 -0.002 0.000 0.300 270 E C -1.121 175.398 176.600 -0.136 0.000 0.891 270 E CA 0.951 57.376 56.400 0.042 0.000 1.050 270 E CB -1.001 28.674 29.700 -0.042 0.000 1.534 270 E HN 0.389 nan 8.360 nan 0.000 0.436 271 K N -0.189 120.287 120.400 0.127 0.000 2.395 271 K HA 0.634 4.953 4.320 -0.002 0.000 0.247 271 K C -0.144 176.649 176.600 0.322 0.000 0.973 271 K CA -1.037 55.315 56.287 0.109 0.000 0.828 271 K CB 2.215 34.740 32.500 0.041 0.000 1.272 271 K HN -0.132 nan 8.250 nan 0.000 0.439 272 V N 2.706 122.789 119.914 0.282 0.000 2.673 272 V HA -0.025 4.093 4.120 -0.002 0.000 0.303 272 V C 1.061 177.223 176.094 0.113 0.000 1.046 272 V CA 0.690 63.109 62.300 0.199 0.000 1.126 272 V CB 0.054 31.958 31.823 0.135 0.000 0.934 272 V HN 0.704 nan 8.190 nan 0.000 0.487 273 I N 2.596 123.221 120.570 0.091 0.000 3.345 273 I HA 0.224 4.393 4.170 -0.002 0.000 0.258 273 I C 0.653 176.797 176.117 0.045 0.000 1.134 273 I CA -0.041 61.296 61.300 0.062 0.000 1.457 273 I CB 0.081 38.117 38.000 0.061 0.000 1.425 273 I HN 0.440 nan 8.210 nan 0.000 0.461 274 R N 3.218 123.747 120.500 0.048 0.000 2.346 274 R HA 0.266 4.605 4.340 -0.002 0.000 0.311 274 R C -0.451 175.870 176.300 0.035 0.000 0.983 274 R CA -0.392 55.730 56.100 0.036 0.000 0.880 274 R CB 0.571 30.893 30.300 0.037 0.000 1.100 274 R HN 0.374 nan 8.270 nan 0.000 0.453 275 E N 1.591 121.804 120.200 0.022 0.000 2.404 275 E HA 0.388 4.737 4.350 -0.002 0.000 0.261 275 E C -0.537 176.074 176.600 0.019 0.000 1.074 275 E CA -0.621 55.789 56.400 0.017 0.000 0.917 275 E CB 0.733 30.436 29.700 0.005 0.000 0.965 275 E HN 0.523 nan 8.360 nan 0.000 0.433 276 A N 2.698 125.531 122.820 0.021 0.000 2.371 276 A HA 0.168 4.487 4.320 -0.002 0.000 0.257 276 A C 0.933 178.529 177.584 0.019 0.000 1.089 276 A CA -0.299 51.752 52.037 0.023 0.000 0.794 276 A CB 0.982 20.000 19.000 0.031 0.000 1.029 276 A HN 0.696 nan 8.150 nan 0.000 0.488 277 S N -0.023 115.695 115.700 0.030 0.000 2.395 277 S HA 0.096 4.565 4.470 -0.002 0.000 0.225 277 S C -0.138 174.544 174.600 0.136 0.000 1.027 277 S CA 1.088 59.322 58.200 0.056 0.000 0.965 277 S CB -0.201 63.020 63.200 0.035 0.000 0.812 277 S HN 0.636 nan 8.310 nan 0.000 0.482 278 F N 1.025 120.947 119.950 -0.046 0.000 2.730 278 F HA 0.537 5.062 4.527 -0.002 0.000 0.335 278 F C -1.415 174.365 175.800 -0.033 0.000 1.212 278 F CA -0.960 57.014 58.000 -0.042 0.000 1.016 278 F CB 0.800 39.762 39.000 -0.063 0.000 1.290 278 F HN -0.141 nan 8.300 nan 0.000 0.495 279 I N 6.089 126.358 120.570 -0.501 0.000 2.562 279 I HA 0.610 4.779 4.170 -0.002 0.000 0.301 279 I C -0.612 175.080 176.117 -0.710 0.000 1.003 279 I CA -0.903 60.161 61.300 -0.393 0.000 1.127 279 I CB 2.160 40.068 38.000 -0.153 0.000 1.304 279 I HN 0.629 nan 8.210 nan 0.000 0.446 280 R N 2.469 122.730 120.500 -0.399 0.000 2.867 280 R HA 0.527 4.865 4.340 -0.002 0.000 0.268 280 R C -1.722 174.553 176.300 -0.042 0.000 1.014 280 R CA -0.908 55.026 56.100 -0.277 0.000 0.946 280 R CB 1.691 31.917 30.300 -0.124 0.000 1.208 280 R HN 0.349 nan 8.270 nan 0.000 0.477 281 D N 0.894 121.293 120.400 -0.002 0.000 2.396 281 D HA 0.501 5.140 4.640 -0.002 0.000 0.225 281 D C -0.846 175.506 176.300 0.087 0.000 1.121 281 D CA 0.108 54.132 54.000 0.040 0.000 0.853 281 D CB 1.650 42.459 40.800 0.015 0.000 1.043 281 D HN 0.664 nan 8.370 nan 0.000 0.500 282 A N 1.954 124.842 122.820 0.113 0.000 2.594 282 A HA 0.316 4.634 4.320 -0.002 0.000 0.291 282 A C 0.060 177.737 177.584 0.156 0.000 1.105 282 A CA -0.979 51.165 52.037 0.179 0.000 0.694 282 A CB 0.735 19.906 19.000 0.284 0.000 1.291 282 A HN 0.555 nan 8.150 nan 0.000 0.410 283 W N 1.100 122.399 121.300 -0.001 0.000 2.354 283 W HA -0.239 4.420 4.660 -0.002 0.000 0.315 283 W C 2.229 178.714 176.519 -0.058 0.000 1.206 283 W CA 3.114 60.428 57.345 -0.053 0.000 1.290 283 W CB -0.467 28.951 29.460 -0.070 0.000 1.152 283 W HN 0.897 nan 8.180 nan 0.000 0.489 284 C N -1.367 117.932 119.300 -0.002 0.000 2.429 284 C HA 0.039 4.498 4.460 -0.002 0.000 0.277 284 C C 0.579 175.274 174.990 -0.491 0.000 1.262 284 C CA 0.273 59.036 59.018 -0.425 0.000 1.733 284 C CB -1.817 25.931 27.740 0.012 0.000 2.010 284 C HN 0.277 nan 8.230 nan 0.000 0.483 285 Y N 0.748 121.018 120.300 -0.051 0.000 2.492 285 Y HA 0.638 5.187 4.550 -0.002 0.000 0.346 285 Y C 0.666 176.573 175.900 0.013 0.000 0.997 285 Y CA 0.665 58.760 58.100 -0.007 0.000 1.025 285 Y CB 1.668 40.170 38.460 0.070 0.000 1.263 285 Y HN 0.759 nan 8.280 nan 0.000 0.454 286 G N 0.603 109.522 108.800 0.197 0.000 2.566 286 G HA2 0.092 4.050 3.960 -0.002 0.000 0.599 286 G HA3 0.092 4.050 3.960 -0.002 0.000 0.599 286 G C 0.847 175.807 174.900 0.100 0.000 1.292 286 G CA -0.256 44.946 45.100 0.171 0.000 0.922 286 G HN 1.212 nan 8.290 nan 0.000 0.514 287 G N 0.329 109.220 108.800 0.153 0.000 2.529 287 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.219 287 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.219 287 G C 0.175 175.056 174.900 -0.031 0.000 1.177 287 G CA 2.509 47.682 45.100 0.123 0.000 0.773 287 G HN 0.729 nan 8.290 nan 0.000 0.573 288 P HA -0.049 nan 4.420 nan 0.000 0.215 288 P C 2.141 179.368 177.300 -0.122 0.000 1.157 288 P CA 1.888 64.915 63.100 -0.122 0.000 0.868 288 P CB -0.474 31.175 31.700 -0.085 0.000 0.788 289 G N -0.518 108.198 108.800 -0.140 0.000 2.402 289 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 289 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 289 G C 1.524 176.252 174.900 -0.287 0.000 1.162 289 G CA 0.421 45.361 45.100 -0.267 0.000 0.777 289 G HN 0.218 nan 8.290 nan 0.000 0.539 290 I N 2.018 122.419 120.570 -0.282 0.000 2.335 290 I HA -0.225 3.944 4.170 -0.002 0.000 0.251 290 I C 3.123 179.071 176.117 -0.281 0.000 1.129 290 I CA 1.459 62.506 61.300 -0.421 0.000 1.402 290 I CB -0.123 37.540 38.000 -0.562 0.000 1.069 290 I HN 0.332 nan 8.210 nan 0.000 0.424 291 S N 1.088 116.688 115.700 -0.167 0.000 2.419 291 S HA -0.145 4.324 4.470 -0.002 0.000 0.233 291 S C 1.948 176.530 174.600 -0.029 0.000 1.016 291 S CA 0.906 59.082 58.200 -0.040 0.000 0.974 291 S CB -0.777 62.396 63.200 -0.046 0.000 0.786 291 S HN 0.444 nan 8.310 nan 0.000 0.492 292 L N 0.238 121.346 121.223 -0.192 0.000 2.046 292 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 292 L C 2.642 179.216 176.870 -0.493 0.000 1.077 292 L CA 1.158 55.696 54.840 -0.504 0.000 0.747 292 L CB -0.715 41.082 42.059 -0.436 0.000 0.896 292 L HN 0.331 nan 8.230 nan 0.000 0.432 293 L N -0.795 120.242 121.223 -0.310 0.000 2.013 293 L HA -0.282 4.057 4.340 -0.002 0.000 0.212 293 L C 2.372 179.057 176.870 -0.307 0.000 1.073 293 L CA 2.014 56.672 54.840 -0.304 0.000 0.753 293 L CB -0.653 41.086 42.059 -0.534 0.000 0.890 293 L HN 0.112 nan 8.230 nan 0.000 0.432 294 Y N -1.690 118.409 120.300 -0.334 0.000 2.263 294 Y HA -0.167 4.381 4.550 -0.002 0.000 0.292 294 Y C 2.233 178.036 175.900 -0.162 0.000 1.130 294 Y CA 1.283 59.229 58.100 -0.256 0.000 1.179 294 Y CB -0.259 38.089 38.460 -0.188 0.000 0.998 294 Y HN 0.281 nan 8.280 nan 0.000 0.532 295 L N -0.915 120.222 121.223 -0.143 0.000 1.976 295 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 295 L C 1.921 178.636 176.870 -0.258 0.000 1.071 295 L CA 1.938 56.577 54.840 -0.334 0.000 0.746 295 L CB -1.165 40.385 42.059 -0.850 0.000 0.890 295 L HN 0.135 nan 8.230 nan 0.000 0.432 296 Y N 0.352 120.449 120.300 -0.340 0.000 2.181 296 Y HA -0.017 4.532 4.550 -0.002 0.000 0.288 296 Y C 2.596 178.507 175.900 0.019 0.000 1.146 296 Y CA 0.845 58.699 58.100 -0.410 0.000 1.164 296 Y CB -1.640 36.646 38.460 -0.290 0.000 0.982 296 Y HN 0.267 nan 8.280 nan 0.000 0.515 297 G N -0.314 108.575 108.800 0.148 0.000 2.446 297 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.217 297 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.217 297 G C 2.111 177.190 174.900 0.298 0.000 1.168 297 G CA 1.080 46.265 45.100 0.143 0.000 0.771 297 G HN 0.534 nan 8.290 nan 0.000 0.551 298 G N 0.763 109.751 108.800 0.314 0.000 2.418 298 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.217 298 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.217 298 G C 1.828 176.889 174.900 0.268 0.000 1.158 298 G CA 0.864 46.193 45.100 0.381 0.000 0.771 298 G HN 0.433 nan 8.290 nan 0.000 0.545 299 L N 0.509 121.884 121.223 0.253 0.000 2.072 299 L HA 0.060 4.399 4.340 -0.002 0.000 0.205 299 L C 3.374 180.480 176.870 0.393 0.000 1.079 299 L CA 0.926 55.957 54.840 0.317 0.000 0.752 299 L CB -0.400 41.887 42.059 0.381 0.000 0.906 299 L HN 0.281 nan 8.230 nan 0.000 0.436 300 A N 0.059 123.168 122.820 0.482 0.000 1.930 300 A HA -0.081 4.237 4.320 -0.002 0.000 0.217 300 A C 2.090 179.841 177.584 0.278 0.000 1.175 300 A CA 1.302 53.591 52.037 0.419 0.000 0.627 300 A CB -0.525 18.745 19.000 0.450 0.000 0.815 300 A HN 0.399 nan 8.150 nan 0.000 0.443 301 L N -0.998 120.364 121.223 0.232 0.000 2.592 301 L HA 0.089 4.428 4.340 -0.002 0.000 0.227 301 L C 0.339 177.291 176.870 0.137 0.000 1.127 301 L CA 0.269 55.206 54.840 0.161 0.000 0.884 301 L CB -0.218 41.972 42.059 0.218 0.000 1.065 301 L HN 0.381 nan 8.230 nan 0.000 0.457 302 D N 1.697 122.191 120.400 0.157 0.000 2.697 302 D HA -0.254 4.385 4.640 -0.002 0.000 0.238 302 D C -0.153 176.189 176.300 0.069 0.000 1.152 302 D CA 0.410 54.479 54.000 0.114 0.000 0.666 302 D CB -0.812 40.042 40.800 0.090 0.000 1.037 302 D HN 0.272 nan 8.370 nan 0.000 0.423 303 N N 0.944 119.687 118.700 0.072 0.000 2.476 303 N HA 0.147 4.886 4.740 -0.002 0.000 0.257 303 N C 0.331 175.856 175.510 0.025 0.000 0.970 303 N CA -0.478 52.544 53.050 -0.047 0.000 0.938 303 N CB 1.264 39.556 38.487 -0.325 0.000 1.144 303 N HN -0.044 nan 8.380 nan 0.000 0.500 304 D N 1.734 122.158 120.400 0.041 0.000 2.183 304 D HA -0.157 4.482 4.640 -0.002 0.000 0.203 304 D C 1.302 177.675 176.300 0.123 0.000 0.969 304 D CA 0.956 55.007 54.000 0.085 0.000 0.842 304 D CB 0.005 40.852 40.800 0.078 0.000 0.957 304 D HN 0.661 nan 8.370 nan 0.000 0.484 305 Y N 0.987 121.280 120.300 -0.012 0.000 2.145 305 Y HA -0.264 4.285 4.550 -0.002 0.000 0.286 305 Y C 1.929 177.970 175.900 0.234 0.000 1.145 305 Y CA 1.462 59.592 58.100 0.050 0.000 1.148 305 Y CB -0.531 37.908 38.460 -0.035 0.000 0.981 305 Y HN -0.185 nan 8.280 nan 0.000 0.507 306 F N -0.399 119.562 119.950 0.018 0.000 2.126 306 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 306 F C 2.556 178.378 175.800 0.035 0.000 1.096 306 F CA 1.236 59.257 58.000 0.034 0.000 1.255 306 F CB -1.505 37.581 39.000 0.143 0.000 0.997 306 F HN -0.034 nan 8.300 nan 0.000 0.479 307 V N 0.273 120.325 119.914 0.230 0.000 2.261 307 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 307 V C 2.105 178.264 176.094 0.108 0.000 1.047 307 V CA 2.126 64.507 62.300 0.135 0.000 1.015 307 V CB -0.643 31.241 31.823 0.103 0.000 0.642 307 V HN 0.171 nan 8.190 nan 0.000 0.446 308 D N -0.168 120.279 120.400 0.079 0.000 2.149 308 D HA -0.196 4.443 4.640 -0.002 0.000 0.198 308 D C 2.133 178.434 176.300 0.002 0.000 0.990 308 D CA 1.441 55.474 54.000 0.055 0.000 0.839 308 D CB -0.211 40.631 40.800 0.069 0.000 0.948 308 D HN 0.421 nan 8.370 nan 0.000 0.460 309 K N 0.560 120.909 120.400 -0.084 0.000 2.057 309 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 309 K C 2.051 178.570 176.600 -0.135 0.000 1.050 309 K CA 1.128 57.323 56.287 -0.153 0.000 0.935 309 K CB -0.069 32.242 32.500 -0.315 0.000 0.715 309 K HN 0.017 nan 8.250 nan 0.000 0.439 310 A N 1.540 124.356 122.820 -0.007 0.000 1.903 310 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 310 A C 1.904 179.579 177.584 0.150 0.000 1.191 310 A CA 2.072 54.177 52.037 0.113 0.000 0.638 310 A CB -0.619 18.521 19.000 0.234 0.000 0.823 310 A HN 0.491 nan 8.150 nan 0.000 0.451 311 E N -0.492 119.834 120.200 0.210 0.000 2.072 311 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 311 E C 2.124 178.694 176.600 -0.051 0.000 0.985 311 E CA 1.248 57.752 56.400 0.174 0.000 0.801 311 E CB -0.166 29.652 29.700 0.196 0.000 0.750 311 E HN 0.620 nan 8.360 nan 0.000 0.452 312 K N 0.581 120.866 120.400 -0.192 0.000 2.057 312 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 312 K C 2.224 178.343 176.600 -0.802 0.000 1.049 312 K CA 0.986 56.989 56.287 -0.473 0.000 0.931 312 K CB -0.151 32.055 32.500 -0.490 0.000 0.714 312 K HN 0.119 nan 8.250 nan 0.000 0.440 313 I N 0.967 121.152 120.570 -0.641 0.000 2.163 313 I HA -0.290 3.879 4.170 -0.002 0.000 0.243 313 I C 2.373 178.316 176.117 -0.289 0.000 1.085 313 I CA 0.838 61.886 61.300 -0.421 0.000 1.347 313 I CB -0.217 37.699 38.000 -0.140 0.000 1.044 313 I HN 0.117 nan 8.210 nan 0.000 0.408 314 L N 0.732 121.761 121.223 -0.322 0.000 2.109 314 L HA -0.162 4.177 4.340 -0.002 0.000 0.207 314 L C 2.374 179.096 176.870 -0.248 0.000 1.086 314 L CA 1.796 56.385 54.840 -0.420 0.000 0.760 314 L CB -0.686 40.807 42.059 -0.943 0.000 0.910 314 L HN 0.202 nan 8.230 nan 0.000 0.437 315 E N -1.324 118.843 120.200 -0.055 0.000 2.110 315 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 315 E C 2.244 178.809 176.600 -0.059 0.000 0.988 315 E CA 1.149 57.598 56.400 0.081 0.000 0.804 315 E CB -0.080 29.632 29.700 0.019 0.000 0.745 315 E HN 0.541 nan 8.360 nan 0.000 0.458 316 S N -0.428 115.178 115.700 -0.156 0.000 2.370 316 S HA -0.186 4.283 4.470 -0.002 0.000 0.226 316 S C 1.948 176.524 174.600 -0.040 0.000 1.033 316 S CA 1.311 59.466 58.200 -0.074 0.000 1.011 316 S CB -0.228 62.937 63.200 -0.058 0.000 0.852 316 S HN 0.435 nan 8.310 nan 0.000 0.457 317 A N 1.404 124.174 122.820 -0.083 0.000 1.930 317 A HA 0.021 4.340 4.320 -0.002 0.000 0.217 317 A C 2.193 179.703 177.584 -0.123 0.000 1.175 317 A CA 1.422 53.412 52.037 -0.077 0.000 0.627 317 A CB -0.500 18.445 19.000 -0.092 0.000 0.815 317 A HN 0.508 nan 8.150 nan 0.000 0.443 318 M N -0.345 119.113 119.600 -0.236 0.000 2.086 318 M HA -0.176 4.302 4.480 -0.002 0.000 0.261 318 M C 2.202 178.332 176.300 -0.285 0.000 1.067 318 M CA 1.544 56.573 55.300 -0.453 0.000 1.116 318 M CB -1.670 30.355 32.600 -0.957 0.000 1.348 318 M HN 0.524 nan 8.290 nan 0.000 0.407 319 Q N -0.768 118.983 119.800 -0.082 0.000 2.135 319 Q HA -0.191 4.148 4.340 -0.002 0.000 0.204 319 Q C 2.290 178.324 176.000 0.056 0.000 0.981 319 Q CA 1.638 57.499 55.803 0.096 0.000 0.856 319 Q CB -0.123 28.679 28.738 0.107 0.000 0.902 319 Q HN 0.460 nan 8.270 nan 0.000 0.425 320 R N 0.660 121.168 120.500 0.013 0.000 2.087 320 R HA -0.013 4.326 4.340 -0.002 0.000 0.216 320 R C 0.015 176.315 176.300 -0.000 0.000 1.114 320 R CA 0.623 56.730 56.100 0.012 0.000 1.002 320 R CB 0.416 30.722 30.300 0.010 0.000 0.903 320 R HN -0.059 nan 8.270 nan 0.000 0.445 321 K N 0.862 121.259 120.400 -0.004 0.000 3.148 321 K HA -0.176 4.143 4.320 -0.002 0.000 0.267 321 K C -0.782 175.814 176.600 -0.006 0.000 0.996 321 K CA 0.270 56.560 56.287 0.005 0.000 0.737 321 K CB -1.844 30.645 32.500 -0.018 0.000 1.308 321 K HN 0.140 nan 8.250 nan 0.000 0.470 322 L N 1.031 122.243 121.223 -0.019 0.000 2.513 322 L HA 0.142 4.481 4.340 -0.002 0.000 0.272 322 L C 1.461 178.303 176.870 -0.047 0.000 1.187 322 L CA 2.150 56.959 54.840 -0.052 0.000 0.895 322 L CB 0.294 42.298 42.059 -0.092 0.000 1.147 322 L HN 0.585 nan 8.230 nan 0.000 0.483 323 G N 4.506 113.299 108.800 -0.013 0.000 2.166 323 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.260 323 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.260 323 G C 0.432 175.410 174.900 0.130 0.000 0.986 323 G CA 0.187 45.358 45.100 0.118 0.000 0.683 323 G HN 0.498 nan 8.290 nan 0.000 0.527 324 I N 1.827 122.431 120.570 0.057 0.000 2.452 324 I HA 0.245 4.414 4.170 -0.002 0.000 0.287 324 I C 0.633 176.743 176.117 -0.012 0.000 1.079 324 I CA 0.566 61.885 61.300 0.033 0.000 1.387 324 I CB 1.166 39.162 38.000 -0.007 0.000 1.404 324 I HN 0.348 nan 8.210 nan 0.000 0.522 325 D N 2.696 123.097 120.400 0.003 0.000 2.556 325 D HA 0.094 4.733 4.640 -0.002 0.000 0.237 325 D C 0.156 176.418 176.300 -0.063 0.000 1.296 325 D CA -0.209 53.774 54.000 -0.028 0.000 0.807 325 D CB 0.396 41.206 40.800 0.016 0.000 1.084 325 D HN 0.408 nan 8.370 nan 0.000 0.510 326 S N -1.481 114.157 115.700 -0.105 0.000 2.672 326 S HA 0.439 4.908 4.470 -0.002 0.000 0.271 326 S C -0.900 173.584 174.600 -0.194 0.000 1.171 326 S CA -0.787 57.334 58.200 -0.131 0.000 0.817 326 S CB 0.349 63.487 63.200 -0.104 0.000 1.150 326 S HN -0.075 nan 8.310 nan 0.000 0.478 327 Y N 1.503 121.820 120.300 0.028 0.000 2.524 327 Y HA 0.369 4.918 4.550 -0.002 0.000 0.266 327 Y C 1.148 177.221 175.900 0.288 0.000 1.180 327 Y CA -0.591 57.654 58.100 0.241 0.000 1.244 327 Y CB 0.055 38.706 38.460 0.319 0.000 1.125 327 Y HN 0.684 nan 8.280 nan 0.000 0.524 328 M N -1.685 118.053 119.600 0.231 0.000 2.167 328 M HA 0.134 4.613 4.480 -0.002 0.000 0.300 328 M C 0.745 177.070 176.300 0.042 0.000 1.171 328 M CA 0.602 56.013 55.300 0.185 0.000 1.171 328 M CB 0.725 33.337 32.600 0.019 0.000 1.396 328 M HN 0.131 nan 8.290 nan 0.000 0.466 329 I N 0.159 120.672 120.570 -0.095 0.000 2.193 329 I HA -0.195 3.974 4.170 -0.002 0.000 0.240 329 I C 2.583 178.577 176.117 -0.204 0.000 1.084 329 I CA 1.195 62.363 61.300 -0.220 0.000 1.365 329 I CB -0.332 37.381 38.000 -0.479 0.000 1.064 329 I HN 1.033 nan 8.210 nan 0.000 0.410 330 C N 1.387 120.547 119.300 -0.233 0.000 2.413 330 C HA -0.203 4.256 4.460 -0.002 0.000 0.278 330 C C 2.089 177.191 174.990 0.186 0.000 1.224 330 C CA 1.407 60.401 59.018 -0.040 0.000 1.732 330 C CB -1.081 26.625 27.740 -0.057 0.000 2.050 330 C HN 0.583 nan 8.230 nan 0.000 0.463 331 H N -1.796 117.374 119.070 0.166 0.000 2.767 331 H HA 0.437 4.992 4.556 -0.002 0.000 0.235 331 H C 0.319 175.723 175.328 0.127 0.000 1.256 331 H CA 0.295 56.450 56.048 0.179 0.000 0.957 331 H CB -0.826 29.060 29.762 0.207 0.000 2.117 331 H HN 0.503 nan 8.280 nan 0.000 0.602 332 G N -0.153 108.689 108.800 0.070 0.000 3.108 332 G HA2 0.178 4.137 3.960 -0.002 0.000 0.268 332 G HA3 0.178 4.137 3.960 -0.002 0.000 0.268 332 G C -0.441 174.522 174.900 0.104 0.000 1.361 332 G CA -0.744 44.400 45.100 0.074 0.000 1.047 332 G HN 0.146 nan 8.290 nan 0.000 0.540 333 Y N 0.211 120.468 120.300 -0.072 0.000 2.314 333 Y HA -0.002 4.547 4.550 -0.002 0.000 0.293 333 Y C 3.027 178.946 175.900 0.031 0.000 1.129 333 Y CA 1.896 59.962 58.100 -0.057 0.000 1.201 333 Y CB 0.028 38.360 38.460 -0.214 0.000 0.999 333 Y HN 0.322 nan 8.280 nan 0.000 0.541 334 S N -0.436 115.355 115.700 0.152 0.000 2.399 334 S HA -0.151 4.318 4.470 -0.002 0.000 0.231 334 S C 2.246 176.760 174.600 -0.144 0.000 1.022 334 S CA 1.090 59.300 58.200 0.017 0.000 0.983 334 S CB -0.843 62.524 63.200 0.278 0.000 0.803 334 S HN 0.691 nan 8.310 nan 0.000 0.480 335 G N 1.420 110.158 108.800 -0.103 0.000 2.402 335 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.216 335 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.216 335 G C 1.288 176.099 174.900 -0.149 0.000 1.162 335 G CA 0.546 45.570 45.100 -0.127 0.000 0.777 335 G HN 0.354 nan 8.290 nan 0.000 0.539 336 L N 0.864 121.964 121.223 -0.204 0.000 2.012 336 L HA -0.052 4.287 4.340 -0.002 0.000 0.210 336 L C 2.804 179.418 176.870 -0.428 0.000 1.073 336 L CA 1.035 55.691 54.840 -0.306 0.000 0.748 336 L CB -0.476 41.376 42.059 -0.346 0.000 0.891 336 L HN 0.109 nan 8.230 nan 0.000 0.431 337 I N -0.605 119.613 120.570 -0.586 0.000 2.163 337 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 337 I C 2.553 178.524 176.117 -0.243 0.000 1.085 337 I CA 1.413 62.392 61.300 -0.536 0.000 1.347 337 I CB -0.961 36.441 38.000 -0.996 0.000 1.044 337 I HN 0.363 nan 8.210 nan 0.000 0.408 338 E N 1.136 121.218 120.200 -0.197 0.000 2.150 338 E HA -0.150 4.198 4.350 -0.002 0.000 0.193 338 E C 2.159 178.680 176.600 -0.132 0.000 0.985 338 E CA 0.961 57.295 56.400 -0.110 0.000 0.814 338 E CB -0.216 29.446 29.700 -0.063 0.000 0.752 338 E HN 0.482 nan 8.360 nan 0.000 0.466 339 I N -0.339 120.141 120.570 -0.149 0.000 2.179 339 I HA -0.355 3.814 4.170 -0.002 0.000 0.242 339 I C 2.245 178.278 176.117 -0.141 0.000 1.088 339 I CA 0.858 62.090 61.300 -0.114 0.000 1.357 339 I CB -0.315 37.610 38.000 -0.125 0.000 1.051 339 I HN 0.253 nan 8.210 nan 0.000 0.409 340 C N -0.365 118.732 119.300 -0.338 0.000 2.413 340 C HA -0.175 4.284 4.460 -0.002 0.000 0.277 340 C C 3.293 178.261 174.990 -0.037 0.000 1.265 340 C CA 1.466 60.221 59.018 -0.438 0.000 1.752 340 C CB -1.049 26.461 27.740 -0.384 0.000 1.998 340 C HN 0.559 nan 8.230 nan 0.000 0.489 341 S N 0.188 115.892 115.700 0.006 0.000 2.383 341 S HA -0.118 4.351 4.470 -0.002 0.000 0.227 341 S C 1.743 176.352 174.600 0.015 0.000 1.026 341 S CA 1.284 59.512 58.200 0.046 0.000 0.981 341 S CB -0.336 62.825 63.200 -0.065 0.000 0.818 341 S HN 0.551 nan 8.310 nan 0.000 0.472 342 L N 0.398 121.614 121.223 -0.012 0.000 2.027 342 L HA 0.084 4.423 4.340 -0.002 0.000 0.206 342 L C 1.929 178.819 176.870 0.033 0.000 1.074 342 L CA 1.849 56.676 54.840 -0.020 0.000 0.745 342 L CB -0.763 41.251 42.059 -0.075 0.000 0.898 342 L HN 0.292 nan 8.230 nan 0.000 0.433 343 F N 0.649 120.532 119.950 -0.111 0.000 2.087 343 F HA -0.316 4.210 4.527 -0.002 0.000 0.299 343 F C 2.670 178.513 175.800 0.073 0.000 1.100 343 F CA 2.318 60.299 58.000 -0.032 0.000 1.226 343 F CB -0.653 38.321 39.000 -0.042 0.000 0.983 343 F HN 0.125 nan 8.300 nan 0.000 0.479 344 K N 0.180 120.764 120.400 0.307 0.000 2.026 344 K HA -0.226 4.093 4.320 -0.002 0.000 0.208 344 K C 2.376 179.051 176.600 0.125 0.000 1.048 344 K CA 1.471 57.896 56.287 0.230 0.000 0.929 344 K CB -0.181 32.455 32.500 0.226 0.000 0.713 344 K HN 0.079 nan 8.250 nan 0.000 0.439 345 R N 0.529 121.076 120.500 0.080 0.000 2.103 345 R HA -0.108 4.231 4.340 -0.002 0.000 0.242 345 R C 2.217 178.542 176.300 0.041 0.000 1.142 345 R CA 1.638 57.761 56.100 0.037 0.000 0.960 345 R CB -0.142 30.157 30.300 -0.001 0.000 0.858 345 R HN 0.240 nan 8.270 nan 0.000 0.439 346 L N -0.450 120.793 121.223 0.033 0.000 2.209 346 L HA -0.002 4.337 4.340 -0.002 0.000 0.207 346 L C 1.844 178.739 176.870 0.041 0.000 1.094 346 L CA 0.632 55.492 54.840 0.032 0.000 0.790 346 L CB 0.012 42.065 42.059 -0.010 0.000 0.932 346 L HN 0.245 nan 8.230 nan 0.000 0.447 347 L N -1.372 119.883 121.223 0.054 0.000 2.638 347 L HA 0.182 4.521 4.340 -0.002 0.000 0.232 347 L C 0.131 177.050 176.870 0.082 0.000 1.099 347 L CA 0.029 54.912 54.840 0.072 0.000 0.883 347 L CB -0.069 42.050 42.059 0.101 0.000 1.136 347 L HN 0.288 nan 8.230 nan 0.000 0.492 348 N N -0.190 118.561 118.700 0.086 0.000 2.725 348 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 348 N C 0.371 175.928 175.510 0.079 0.000 1.103 348 N CA 0.833 53.929 53.050 0.077 0.000 0.707 348 N CB -1.132 37.388 38.487 0.055 0.000 1.043 348 N HN 0.279 nan 8.380 nan 0.000 0.553 349 T N -0.639 113.983 114.554 0.113 0.000 2.913 349 T HA 0.212 4.561 4.350 -0.002 0.000 0.297 349 T C 0.992 175.725 174.700 0.055 0.000 1.029 349 T CA 0.013 62.161 62.100 0.080 0.000 1.104 349 T CB 0.915 69.853 68.868 0.116 0.000 0.964 349 T HN 0.153 nan 8.240 nan 0.000 0.532 350 K N 2.282 122.669 120.400 -0.021 0.000 2.358 350 K HA 0.192 4.511 4.320 -0.002 0.000 0.197 350 K C 2.004 178.528 176.600 -0.127 0.000 1.025 350 K CA -0.133 56.137 56.287 -0.029 0.000 1.104 350 K CB 0.311 32.797 32.500 -0.022 0.000 0.855 350 K HN 0.553 nan 8.250 nan 0.000 0.531 351 K N 0.150 120.360 120.400 -0.317 0.000 2.218 351 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 351 K C 0.524 176.764 176.600 -0.601 0.000 1.046 351 K CA 1.359 57.278 56.287 -0.615 0.000 0.933 351 K CB -0.021 31.823 32.500 -1.093 0.000 0.728 351 K HN 0.105 nan 8.250 nan 0.000 0.454 352 F N -0.144 119.872 119.950 0.111 0.000 2.654 352 F HA 0.149 4.675 4.527 -0.002 0.000 0.303 352 F C 1.030 176.935 175.800 0.175 0.000 1.099 352 F CA -0.455 57.676 58.000 0.220 0.000 1.270 352 F CB 0.269 39.333 39.000 0.107 0.000 1.024 352 F HN -0.160 nan 8.300 nan 0.000 0.548 353 D N 0.144 120.636 120.400 0.152 0.000 2.117 353 D HA -0.141 4.498 4.640 -0.002 0.000 0.197 353 D C 2.249 178.580 176.300 0.051 0.000 0.987 353 D CA 1.497 55.559 54.000 0.102 0.000 0.829 353 D CB -0.090 40.735 40.800 0.043 0.000 0.961 353 D HN 0.081 nan 8.370 nan 0.000 0.460 354 S N -0.327 115.336 115.700 -0.061 0.000 2.355 354 S HA -0.140 4.329 4.470 -0.002 0.000 0.222 354 S C 1.850 176.392 174.600 -0.096 0.000 1.031 354 S CA 0.689 58.798 58.200 -0.153 0.000 0.993 354 S CB -0.331 62.674 63.200 -0.325 0.000 0.859 354 S HN 0.312 nan 8.310 nan 0.000 0.453 355 Y N 1.416 121.789 120.300 0.122 0.000 2.181 355 Y HA -0.084 4.464 4.550 -0.002 0.000 0.288 355 Y C 2.560 178.539 175.900 0.132 0.000 1.146 355 Y CA 0.770 58.970 58.100 0.166 0.000 1.164 355 Y CB -0.592 37.975 38.460 0.178 0.000 0.982 355 Y HN 0.189 nan 8.280 nan 0.000 0.515 356 M N 0.082 119.822 119.600 0.233 0.000 2.117 356 M HA -0.180 4.299 4.480 -0.002 0.000 0.262 356 M C 1.955 178.245 176.300 -0.017 0.000 1.065 356 M CA 1.516 56.843 55.300 0.045 0.000 1.114 356 M CB -1.248 31.420 32.600 0.113 0.000 1.361 356 M HN 0.361 nan 8.290 nan 0.000 0.408 357 E N 0.196 120.418 120.200 0.038 0.000 2.051 357 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 357 E C 1.970 178.595 176.600 0.042 0.000 0.991 357 E CA 1.495 57.906 56.400 0.017 0.000 0.799 357 E CB -0.238 29.473 29.700 0.017 0.000 0.748 357 E HN 0.630 nan 8.360 nan 0.000 0.449 358 E N 0.613 120.869 120.200 0.094 0.000 2.077 358 E HA -0.231 4.118 4.350 -0.002 0.000 0.193 358 E C 1.948 178.653 176.600 0.176 0.000 0.989 358 E CA 0.880 57.352 56.400 0.120 0.000 0.800 358 E CB -0.228 29.558 29.700 0.143 0.000 0.746 358 E HN 0.270 nan 8.360 nan 0.000 0.452 359 F N 1.669 121.674 119.950 0.091 0.000 2.134 359 F HA -0.140 4.386 4.527 -0.002 0.000 0.299 359 F C 1.631 177.401 175.800 -0.049 0.000 1.097 359 F CA 2.167 60.225 58.000 0.097 0.000 1.264 359 F CB -0.203 38.853 39.000 0.092 0.000 1.001 359 F HN 0.043 nan 8.300 nan 0.000 0.479 360 N N -0.446 118.246 118.700 -0.015 0.000 2.300 360 N HA -0.111 4.628 4.740 -0.002 0.000 0.179 360 N C 1.781 177.218 175.510 -0.120 0.000 1.016 360 N CA 1.131 54.096 53.050 -0.140 0.000 0.876 360 N CB -0.159 38.244 38.487 -0.140 0.000 0.979 360 N HN 0.144 nan 8.380 nan 0.000 0.432 361 V N 1.368 121.241 119.914 -0.067 0.000 2.343 361 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 361 V C 1.153 177.193 176.094 -0.091 0.000 1.051 361 V CA 1.350 63.617 62.300 -0.055 0.000 1.036 361 V CB -0.379 31.432 31.823 -0.021 0.000 0.654 361 V HN 0.421 nan 8.190 nan 0.000 0.451 362 N N 0.231 118.855 118.700 -0.126 0.000 2.434 362 N HA -0.024 4.715 4.740 -0.002 0.000 0.196 362 N C 1.919 177.255 175.510 -0.290 0.000 1.183 362 N CA 0.894 53.842 53.050 -0.170 0.000 0.849 362 N CB 0.170 38.582 38.487 -0.126 0.000 0.992 362 N HN 0.640 nan 8.380 nan 0.000 0.460 363 S N 1.064 116.586 115.700 -0.296 0.000 2.383 363 S HA -0.159 4.310 4.470 -0.002 0.000 0.227 363 S C 1.789 176.242 174.600 -0.246 0.000 1.026 363 S CA 0.804 58.790 58.200 -0.357 0.000 0.981 363 S CB -0.083 62.963 63.200 -0.256 0.000 0.818 363 S HN 0.356 nan 8.310 nan 0.000 0.472 364 E N 2.258 122.360 120.200 -0.163 0.000 2.031 364 E HA -0.302 4.047 4.350 -0.002 0.000 0.193 364 E C 2.227 178.758 176.600 -0.116 0.000 0.994 364 E CA 1.797 58.130 56.400 -0.112 0.000 0.800 364 E CB -1.130 28.525 29.700 -0.076 0.000 0.752 364 E HN 0.824 nan 8.360 nan 0.000 0.447 365 Q N 0.645 120.366 119.800 -0.133 0.000 2.170 365 Q HA -0.089 4.250 4.340 -0.002 0.000 0.203 365 Q C 2.479 178.376 176.000 -0.172 0.000 0.976 365 Q CA 1.318 57.049 55.803 -0.121 0.000 0.858 365 Q CB -0.155 28.520 28.738 -0.105 0.000 0.907 365 Q HN 0.398 nan 8.270 nan 0.000 0.433 366 I N 0.485 120.874 120.570 -0.302 0.000 2.179 366 I HA -0.319 3.850 4.170 -0.002 0.000 0.242 366 I C 2.212 178.261 176.117 -0.113 0.000 1.088 366 I CA 1.069 62.115 61.300 -0.424 0.000 1.357 366 I CB -0.197 37.360 38.000 -0.738 0.000 1.051 366 I HN 0.303 nan 8.210 nan 0.000 0.409 367 L N 0.029 121.199 121.223 -0.087 0.000 2.072 367 L HA -0.183 4.156 4.340 -0.002 0.000 0.205 367 L C 2.623 179.516 176.870 0.040 0.000 1.079 367 L CA 1.307 56.144 54.840 -0.006 0.000 0.752 367 L CB -0.582 41.441 42.059 -0.059 0.000 0.906 367 L HN 0.336 nan 8.230 nan 0.000 0.436 368 E N 0.666 120.866 120.200 -0.001 0.000 2.072 368 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 368 E C 1.520 178.140 176.600 0.034 0.000 0.985 368 E CA 1.153 57.559 56.400 0.010 0.000 0.801 368 E CB 0.175 29.867 29.700 -0.013 0.000 0.750 368 E HN 0.519 nan 8.360 nan 0.000 0.452 369 E N -0.544 119.672 120.200 0.027 0.000 2.489 369 E HA -0.044 4.305 4.350 -0.002 0.000 0.193 369 E C -0.391 176.245 176.600 0.060 0.000 1.057 369 E CA -0.334 56.085 56.400 0.032 0.000 0.866 369 E CB 0.054 29.760 29.700 0.010 0.000 0.916 369 E HN 0.244 nan 8.360 nan 0.000 0.500 370 Y N 1.867 122.168 120.300 0.002 0.000 2.632 370 Y HA 0.060 4.609 4.550 -0.002 0.000 0.329 370 Y C 1.138 177.058 175.900 0.034 0.000 1.174 370 Y CA -0.142 57.978 58.100 0.033 0.000 1.469 370 Y CB 0.567 39.038 38.460 0.018 0.000 1.242 370 Y HN -0.057 nan 8.280 nan 0.000 0.540 371 G N 3.312 112.073 108.800 -0.064 0.000 2.414 371 G HA2 0.156 4.115 3.960 -0.002 0.000 0.236 371 G HA3 0.156 4.115 3.960 -0.002 0.000 0.236 371 G C 0.664 175.658 174.900 0.157 0.000 1.293 371 G CA 0.150 45.267 45.100 0.029 0.000 0.869 371 G HN 0.958 nan 8.290 nan 0.000 0.556 372 D N 1.117 121.577 120.400 0.100 0.000 2.317 372 D HA 0.038 4.677 4.640 -0.002 0.000 0.211 372 D C 1.858 178.203 176.300 0.075 0.000 0.966 372 D CA 1.257 55.310 54.000 0.090 0.000 0.876 372 D CB -0.164 40.666 40.800 0.049 0.000 0.927 372 D HN 0.641 nan 8.370 nan 0.000 0.519 373 E N 0.523 120.760 120.200 0.062 0.000 2.347 373 E HA -0.015 4.334 4.350 -0.002 0.000 0.196 373 E C 2.258 178.899 176.600 0.068 0.000 1.008 373 E CA 1.112 57.541 56.400 0.049 0.000 0.852 373 E CB 0.230 29.949 29.700 0.031 0.000 0.783 373 E HN 0.608 nan 8.360 nan 0.000 0.505 374 S N -0.538 115.223 115.700 0.103 0.000 2.548 374 S HA 0.333 4.802 4.470 -0.002 0.000 0.215 374 S C 1.240 175.926 174.600 0.143 0.000 0.976 374 S CA -0.122 58.157 58.200 0.131 0.000 0.908 374 S CB -0.109 63.201 63.200 0.183 0.000 0.781 374 S HN 0.363 nan 8.310 nan 0.000 0.519 375 G N 1.640 110.514 108.800 0.122 0.000 2.698 375 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.233 375 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.233 375 G C 0.465 175.436 174.900 0.118 0.000 1.352 375 G CA 0.366 45.527 45.100 0.102 0.000 0.879 375 G HN 1.030 nan 8.290 nan 0.000 0.567 376 T N -1.559 113.076 114.554 0.134 0.000 3.069 376 T HA 0.553 4.901 4.350 -0.002 0.000 0.252 376 T C 1.434 176.220 174.700 0.145 0.000 1.053 376 T CA 1.228 63.413 62.100 0.141 0.000 0.964 376 T CB 0.348 69.362 68.868 0.242 0.000 1.005 376 T HN 1.882 nan 8.240 nan 0.000 0.532 377 G N 0.412 109.312 108.800 0.166 0.000 2.621 377 G HA2 0.413 4.372 3.960 -0.002 0.000 0.271 377 G HA3 0.413 4.372 3.960 -0.002 0.000 0.271 377 G C 0.219 175.196 174.900 0.127 0.000 1.236 377 G CA -0.619 44.574 45.100 0.156 0.000 0.958 377 G HN 0.130 nan 8.290 nan 0.000 0.512 378 F N 0.237 120.193 119.950 0.010 0.000 2.084 378 F HA 0.000 4.526 4.527 -0.002 0.000 0.296 378 F C 2.223 178.048 175.800 0.042 0.000 1.111 378 F CA 1.362 59.360 58.000 -0.002 0.000 1.224 378 F CB -0.256 38.743 39.000 -0.003 0.000 0.991 378 F HN 0.259 nan 8.300 nan 0.000 0.471 379 L N 0.396 121.555 121.223 -0.107 0.000 2.072 379 L HA -0.054 4.285 4.340 -0.002 0.000 0.205 379 L C 1.804 178.539 176.870 -0.226 0.000 1.079 379 L CA 2.028 56.707 54.840 -0.267 0.000 0.752 379 L CB -0.671 41.438 42.059 0.083 0.000 0.906 379 L HN 0.291 nan 8.230 nan 0.000 0.436 380 E N -1.518 118.643 120.200 -0.065 0.000 2.485 380 E HA 0.235 4.583 4.350 -0.002 0.000 0.213 380 E C 0.815 177.478 176.600 0.105 0.000 0.923 380 E CA 0.360 56.751 56.400 -0.015 0.000 1.054 380 E CB 0.494 30.209 29.700 0.025 0.000 1.077 380 E HN 0.468 nan 8.360 nan 0.000 0.509 381 G N 1.048 109.895 108.800 0.079 0.000 2.535 381 G HA2 0.240 4.199 3.960 -0.002 0.000 0.303 381 G HA3 0.240 4.199 3.960 -0.002 0.000 0.303 381 G C 0.643 175.497 174.900 -0.076 0.000 1.237 381 G CA -0.598 44.570 45.100 0.113 0.000 0.986 381 G HN 0.068 nan 8.290 nan 0.000 0.494 382 I N 0.043 120.446 120.570 -0.278 0.000 2.264 382 I HA -0.214 3.955 4.170 -0.002 0.000 0.248 382 I C 2.896 178.778 176.117 -0.393 0.000 1.111 382 I CA 2.037 62.891 61.300 -0.743 0.000 1.382 382 I CB 0.085 37.748 38.000 -0.562 0.000 1.060 382 I HN 0.523 nan 8.210 nan 0.000 0.418 383 S N 0.147 115.739 115.700 -0.181 0.000 2.419 383 S HA -0.084 4.385 4.470 -0.002 0.000 0.233 383 S C 2.111 176.647 174.600 -0.107 0.000 1.016 383 S CA 0.832 58.957 58.200 -0.125 0.000 0.974 383 S CB -1.187 61.976 63.200 -0.062 0.000 0.786 383 S HN 0.545 nan 8.310 nan 0.000 0.492 384 G N 0.626 109.368 108.800 -0.098 0.000 2.402 384 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 384 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 384 G C 1.751 176.583 174.900 -0.114 0.000 1.162 384 G CA 0.806 45.827 45.100 -0.132 0.000 0.777 384 G HN 0.632 nan 8.290 nan 0.000 0.539 385 C N 0.403 119.639 119.300 -0.107 0.000 2.413 385 C HA 0.014 4.472 4.460 -0.002 0.000 0.276 385 C C 2.905 177.893 174.990 -0.003 0.000 1.236 385 C CA 0.914 59.938 59.018 0.012 0.000 1.735 385 C CB -1.070 26.635 27.740 -0.057 0.000 2.031 385 C HN 0.467 nan 8.230 nan 0.000 0.474 386 I N 0.380 120.881 120.570 -0.114 0.000 2.208 386 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 386 I C 2.506 178.545 176.117 -0.130 0.000 1.097 386 I CA 1.503 62.740 61.300 -0.105 0.000 1.363 386 I CB -0.433 37.481 38.000 -0.142 0.000 1.051 386 I HN 0.372 nan 8.210 nan 0.000 0.413 387 L N -0.108 120.961 121.223 -0.257 0.000 2.012 387 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 387 L C 2.592 179.244 176.870 -0.364 0.000 1.073 387 L CA 1.367 55.881 54.840 -0.544 0.000 0.748 387 L CB -0.503 40.919 42.059 -1.062 0.000 0.891 387 L HN 0.066 nan 8.230 nan 0.000 0.431 388 V N -0.066 119.792 119.914 -0.092 0.000 2.252 388 V HA -0.343 3.776 4.120 -0.002 0.000 0.249 388 V C 2.337 178.651 176.094 0.366 0.000 1.056 388 V CA 2.030 64.472 62.300 0.236 0.000 1.022 388 V CB -0.505 31.515 31.823 0.329 0.000 0.641 388 V HN 0.355 nan 8.190 nan 0.000 0.445 389 L N 0.785 122.221 121.223 0.356 0.000 2.093 389 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 389 L C 2.718 179.759 176.870 0.286 0.000 1.085 389 L CA 1.754 56.834 54.840 0.399 0.000 0.755 389 L CB -0.634 41.534 42.059 0.181 0.000 0.904 389 L HN 0.578 nan 8.230 nan 0.000 0.435 390 S N -0.744 115.038 115.700 0.136 0.000 2.402 390 S HA -0.118 4.351 4.470 -0.002 0.000 0.229 390 S C 1.884 176.568 174.600 0.140 0.000 1.021 390 S CA 0.586 58.849 58.200 0.106 0.000 0.974 390 S CB -0.141 63.066 63.200 0.013 0.000 0.800 390 S HN 0.280 nan 8.310 nan 0.000 0.484 391 K N 0.314 120.772 120.400 0.097 0.000 2.365 391 K HA 0.220 4.539 4.320 -0.002 0.000 0.197 391 K C 1.326 177.871 176.600 -0.092 0.000 1.042 391 K CA 0.272 56.574 56.287 0.025 0.000 0.987 391 K CB -0.516 32.025 32.500 0.069 0.000 0.779 391 K HN 0.454 nan 8.250 nan 0.000 0.484 392 F N 2.141 122.174 119.950 0.139 0.000 2.113 392 F HA -0.101 4.425 4.527 -0.002 0.000 0.297 392 F C 2.411 178.277 175.800 0.109 0.000 1.103 392 F CA 1.188 59.263 58.000 0.124 0.000 1.248 392 F CB -0.177 38.922 39.000 0.165 0.000 0.999 392 F HN 0.002 nan 8.300 nan 0.000 0.475 393 E N -1.234 119.147 120.200 0.301 0.000 2.077 393 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 393 E C -0.289 176.465 176.600 0.256 0.000 0.989 393 E CA 1.135 57.677 56.400 0.236 0.000 0.800 393 E CB -0.194 29.628 29.700 0.202 0.000 0.746 393 E HN 0.375 nan 8.360 nan 0.000 0.452 394 Y N 0.163 120.515 120.300 0.086 0.000 2.344 394 Y HA 0.088 4.637 4.550 -0.002 0.000 0.328 394 Y C 0.776 176.674 175.900 -0.004 0.000 1.067 394 Y CA -0.573 57.559 58.100 0.053 0.000 1.247 394 Y CB 1.048 39.562 38.460 0.090 0.000 1.113 394 Y HN -0.141 nan 8.280 nan 0.000 0.465 395 S N 3.704 119.194 115.700 -0.351 0.000 2.522 395 S HA 0.098 4.567 4.470 -0.002 0.000 0.227 395 S C 0.618 175.008 174.600 -0.351 0.000 0.986 395 S CA 0.167 58.203 58.200 -0.274 0.000 0.929 395 S CB -0.258 62.816 63.200 -0.209 0.000 0.769 395 S HN 0.586 nan 8.310 nan 0.000 0.529 396 I N 3.308 123.517 120.570 -0.602 0.000 2.662 396 I HA 0.018 4.187 4.170 -0.002 0.000 0.285 396 I C 0.151 175.959 176.117 -0.515 0.000 1.161 396 I CA 0.188 61.159 61.300 -0.548 0.000 1.415 396 I CB 0.107 37.733 38.000 -0.625 0.000 1.385 396 I HN 0.304 nan 8.210 nan 0.000 0.552 397 N N 6.595 125.072 118.700 -0.372 0.000 2.414 397 N HA 0.136 4.875 4.740 -0.002 0.000 0.256 397 N C 0.296 175.599 175.510 -0.344 0.000 1.029 397 N CA -0.304 52.602 53.050 -0.240 0.000 0.948 397 N CB 0.935 39.352 38.487 -0.117 0.000 1.102 397 N HN 0.456 nan 8.380 nan 0.000 0.496 398 F N 0.397 120.308 119.950 -0.064 0.000 2.456 398 F HA -0.056 4.469 4.527 -0.002 0.000 0.298 398 F C 1.931 177.544 175.800 -0.313 0.000 1.104 398 F CA 0.347 58.264 58.000 -0.138 0.000 1.435 398 F CB -0.024 38.908 39.000 -0.114 0.000 1.078 398 F HN 0.324 nan 8.300 nan 0.000 0.546 399 T N -4.499 109.962 114.554 -0.155 0.000 2.910 399 T HA 0.333 4.682 4.350 -0.002 0.000 0.287 399 T C -0.363 174.207 174.700 -0.217 0.000 1.050 399 T CA -0.543 61.411 62.100 -0.243 0.000 1.011 399 T CB 1.032 69.804 68.868 -0.159 0.000 1.195 399 T HN 0.012 nan 8.240 nan 0.000 0.540 400 Y N 1.118 121.473 120.300 0.091 0.000 2.683 400 Y HA 0.210 4.759 4.550 -0.002 0.000 0.297 400 Y C 1.762 177.659 175.900 -0.005 0.000 1.147 400 Y CA -1.294 56.831 58.100 0.041 0.000 1.274 400 Y CB -0.127 38.377 38.460 0.073 0.000 1.143 400 Y HN 0.717 nan 8.280 nan 0.000 0.527 401 W N 0.568 121.835 121.300 -0.055 0.000 2.325 401 W HA -0.229 4.430 4.660 -0.002 0.000 0.299 401 W C 1.047 177.487 176.519 -0.131 0.000 1.215 401 W CA 1.110 58.351 57.345 -0.172 0.000 1.244 401 W CB -0.936 28.388 29.460 -0.226 0.000 1.140 401 W HN 0.154 nan 8.180 nan 0.000 0.523 402 R N 0.807 120.790 120.500 -0.862 0.000 2.159 402 R HA -0.197 4.142 4.340 -0.002 0.000 0.237 402 R C 2.361 178.427 176.300 -0.390 0.000 1.131 402 R CA 1.972 57.550 56.100 -0.869 0.000 0.982 402 R CB -0.468 29.284 30.300 -0.915 0.000 0.868 402 R HN 0.148 nan 8.270 nan 0.000 0.453 403 Q N 0.467 120.163 119.800 -0.174 0.000 2.152 403 Q HA -0.135 4.204 4.340 -0.002 0.000 0.206 403 Q C 1.845 177.842 176.000 -0.005 0.000 0.985 403 Q CA 1.981 57.775 55.803 -0.015 0.000 0.863 403 Q CB -0.185 28.635 28.738 0.136 0.000 0.904 403 Q HN 0.386 nan 8.270 nan 0.000 0.422 404 A N -0.680 122.121 122.820 -0.032 0.000 2.121 404 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 404 A C 1.550 179.278 177.584 0.239 0.000 1.154 404 A CA 0.919 52.977 52.037 0.034 0.000 0.679 404 A CB -0.248 18.636 19.000 -0.194 0.000 0.795 404 A HN 0.418 nan 8.150 nan 0.000 0.458 405 L N -0.858 120.404 121.223 0.064 0.000 2.667 405 L HA 0.286 4.625 4.340 -0.002 0.000 0.232 405 L C -0.098 176.874 176.870 0.171 0.000 1.138 405 L CA -0.237 54.645 54.840 0.070 0.000 0.921 405 L CB 0.018 41.900 42.059 -0.294 0.000 1.180 405 L HN 0.311 nan 8.230 nan 0.000 0.487 406 L N 0.522 121.651 121.223 -0.157 0.000 3.634 406 L HA -0.230 4.109 4.340 -0.002 0.000 0.423 406 L C -0.462 175.785 176.870 -1.039 0.000 1.253 406 L CA 0.327 54.683 54.840 -0.807 0.000 0.885 406 L CB -1.948 39.946 42.059 -0.275 0.000 1.789 406 L HN 0.253 nan 8.230 nan 0.000 0.904 407 L N 0.628 121.392 121.223 -0.766 0.000 2.277 407 L HA 0.450 4.789 4.340 -0.002 0.000 0.284 407 L C -0.152 176.449 176.870 -0.449 0.000 1.028 407 L CA -0.231 54.325 54.840 -0.474 0.000 0.835 407 L CB 0.628 42.477 42.059 -0.350 0.000 1.215 407 L HN -0.039 nan 8.230 nan 0.000 0.425 408 F N 1.649 121.547 119.950 -0.087 0.000 2.291 408 F HA 0.250 4.775 4.527 -0.002 0.000 0.368 408 F C 1.180 176.986 175.800 0.011 0.000 1.085 408 F CA -0.933 56.958 58.000 -0.183 0.000 1.165 408 F CB 0.439 39.175 39.000 -0.440 0.000 1.429 408 F HN 0.399 nan 8.300 nan 0.000 0.503 409 D N 0.718 121.198 120.400 0.132 0.000 2.263 409 D HA -0.152 4.487 4.640 -0.002 0.000 0.208 409 D C 1.592 177.976 176.300 0.139 0.000 0.971 409 D CA 1.299 55.349 54.000 0.084 0.000 0.867 409 D CB -0.018 40.777 40.800 -0.009 0.000 0.929 409 D HN 0.499 nan 8.370 nan 0.000 0.492 410 D N -0.824 119.695 120.400 0.198 0.000 2.328 410 D HA -0.087 4.552 4.640 -0.002 0.000 0.221 410 D C 1.582 177.998 176.300 0.193 0.000 1.072 410 D CA -0.378 53.726 54.000 0.172 0.000 0.850 410 D CB -0.871 40.025 40.800 0.160 0.000 0.922 410 D HN 0.123 nan 8.370 nan 0.000 0.516 411 F N 1.025 121.061 119.950 0.143 0.000 2.202 411 F HA -0.019 4.507 4.527 -0.002 0.000 0.301 411 F C 1.509 177.352 175.800 0.072 0.000 1.082 411 F CA 1.276 59.355 58.000 0.132 0.000 1.313 411 F CB 0.213 39.303 39.000 0.151 0.000 1.024 411 F HN -0.051 nan 8.300 nan 0.000 0.495 412 L N -0.569 120.775 121.223 0.202 0.000 2.910 412 L HA 0.132 4.471 4.340 -0.002 0.000 0.252 412 L C 1.290 178.184 176.870 0.040 0.000 1.195 412 L CA -0.169 54.742 54.840 0.117 0.000 1.003 412 L CB -0.029 42.125 42.059 0.159 0.000 1.328 412 L HN -0.227 nan 8.230 nan 0.000 0.540 413 K N 0.697 121.107 120.400 0.017 0.000 2.400 413 K HA 0.333 4.651 4.320 -0.002 0.000 0.194 413 K C 1.181 177.751 176.600 -0.050 0.000 1.033 413 K CA 0.730 57.014 56.287 -0.006 0.000 1.021 413 K CB 0.521 33.028 32.500 0.011 0.000 0.808 413 K HN 0.330 nan 8.250 nan 0.000 0.505 414 G N 0.022 108.762 108.800 -0.100 0.000 2.578 414 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.232 414 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.232 414 G C 0.052 174.840 174.900 -0.186 0.000 1.176 414 G CA -0.371 44.643 45.100 -0.143 0.000 0.968 414 G HN 0.591 nan 8.290 nan 0.000 0.583 415 G N 0.000 108.702 108.800 -0.164 0.000 5.446 415 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 415 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 415 G CA 0.000 44.993 45.100 -0.179 0.000 0.502 415 G HN 0.000 nan 8.290 nan 0.000 0.925