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 1rx0_1_D DATA FIRST_RESID 10 DATA SEQUENCE TSCIDPSMGL NEEQKEFQKV AFDFAAREMA PNMAEWDQKE LFPVDVMRKA DATA SEQUENCE AQLGFGGVYI QTDVGGSGLS RLDTSVIFEA LATGCTSTTA YISIHNMCAW DATA SEQUENCE MIDSFGNEEQ RHKFCPPLCT MEKFASYCLT EPGSGSDAAS LLTSAKKQGD DATA SEQUENCE HYILNGSKAF ISGAGESDIY VVMCRTGGPG PKGISCIVVE KGTPGLSFGK DATA SEQUENCE KEKKVGWNSQ PTRAVIFEDC AVPVANRIGS EGQGFLIAVR GLNGGRINIA DATA SEQUENCE SCSLGAAHAS VILTRDHLNV RKQFGEPLAS NQYLQFTLAD MATRLVAARL DATA SEQUENCE MVRNAAVALQ EERKDAVALC SMAKLFATDE CFAICNQALQ MHGGYGYLKD DATA SEQUENCE YAVQQYVRDS RVHQILEGSN EVMRILISRS LLQE 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.697 174.700 -0.005 0.000 1.109 10 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 10 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 11 S N 1.898 117.596 115.700 -0.003 0.000 2.573 11 S HA 0.150 4.620 4.470 0.001 0.000 0.277 11 S C 2.057 176.656 174.600 -0.001 0.000 1.346 11 S CA 0.053 58.252 58.200 -0.001 0.000 1.034 11 S CB -0.212 62.991 63.200 0.005 0.000 0.879 11 S HN 1.162 nan 8.310 nan 0.000 0.528 12 C N 3.805 123.102 119.300 -0.005 0.000 2.539 12 C HA 0.299 4.759 4.460 0.001 0.000 0.271 12 C C 1.414 176.406 174.990 0.003 0.000 1.412 12 C CA -0.060 58.954 59.018 -0.006 0.000 1.729 12 C CB -2.157 25.574 27.740 -0.015 0.000 1.739 12 C HN 0.812 nan 8.230 nan 0.000 0.570 13 I N -2.709 117.869 120.570 0.014 0.000 3.966 13 I HA 0.288 4.458 4.170 0.001 0.000 0.324 13 I C 0.017 176.197 176.117 0.104 0.000 1.517 13 I CA -0.273 61.055 61.300 0.046 0.000 1.117 13 I CB -0.472 37.529 38.000 0.003 0.000 1.190 13 I HN -0.021 nan 8.210 nan 0.000 0.466 14 D N 5.600 126.032 120.400 0.053 0.000 2.451 14 D HA 0.015 4.655 4.640 0.001 0.000 0.254 14 D C -1.174 175.129 176.300 0.006 0.000 1.204 14 D CA -0.848 53.171 54.000 0.031 0.000 0.896 14 D CB 1.359 42.159 40.800 0.001 0.000 1.136 14 D HN 0.254 nan 8.370 nan 0.000 0.499 15 P HA -0.065 nan 4.420 nan 0.000 0.241 15 P C 0.918 178.169 177.300 -0.083 0.000 1.191 15 P CA 0.338 63.376 63.100 -0.103 0.000 0.771 15 P CB 0.234 31.761 31.700 -0.287 0.000 0.929 16 S N -2.029 113.630 115.700 -0.068 0.000 2.503 16 S HA 0.153 4.623 4.470 0.001 0.000 0.215 16 S C 0.978 175.555 174.600 -0.039 0.000 1.003 16 S CA -0.338 57.829 58.200 -0.054 0.000 0.910 16 S CB -0.746 62.421 63.200 -0.054 0.000 0.790 16 S HN -0.075 nan 8.310 nan 0.000 0.514 17 M N 2.916 122.497 119.600 -0.030 0.000 2.284 17 M HA 0.417 4.897 4.480 0.001 0.000 0.351 17 M C 1.345 177.631 176.300 -0.023 0.000 1.443 17 M CA 1.052 56.339 55.300 -0.023 0.000 1.031 17 M CB -0.504 32.086 32.600 -0.016 0.000 1.893 17 M HN 0.635 nan 8.290 nan 0.000 0.456 18 G N 3.586 112.372 108.800 -0.024 0.000 2.217 18 G HA2 -0.211 3.749 3.960 0.001 0.000 0.246 18 G HA3 -0.211 3.749 3.960 0.001 0.000 0.246 18 G C -0.003 174.881 174.900 -0.027 0.000 0.990 18 G CA 0.203 45.289 45.100 -0.024 0.000 0.627 18 G HN 0.680 nan 8.290 nan 0.000 0.522 19 L N 1.591 122.795 121.223 -0.032 0.000 2.399 19 L HA 0.427 4.767 4.340 0.001 0.000 0.266 19 L C 0.984 177.825 176.870 -0.049 0.000 1.114 19 L CA -0.651 54.167 54.840 -0.038 0.000 0.804 19 L CB 0.709 42.744 42.059 -0.040 0.000 1.146 19 L HN 0.503 nan 8.230 nan 0.000 0.451 20 N N 0.109 118.774 118.700 -0.058 0.000 2.347 20 N HA -0.019 4.721 4.740 0.001 0.000 0.253 20 N C 0.492 175.941 175.510 -0.101 0.000 1.274 20 N CA -0.499 52.509 53.050 -0.070 0.000 0.941 20 N CB 0.521 38.968 38.487 -0.067 0.000 1.200 20 N HN 0.502 nan 8.380 nan 0.000 0.514 21 E N -0.470 119.670 120.200 -0.101 0.000 2.118 21 E HA -0.246 4.105 4.350 0.001 0.000 0.195 21 E C 1.407 177.886 176.600 -0.201 0.000 0.992 21 E CA 1.395 57.724 56.400 -0.118 0.000 0.804 21 E CB -0.181 29.466 29.700 -0.089 0.000 0.741 21 E HN 0.773 nan 8.360 nan 0.000 0.458 22 E N -0.217 119.822 120.200 -0.269 0.000 2.077 22 E HA -0.244 4.107 4.350 0.001 0.000 0.193 22 E C 2.006 178.082 176.600 -0.873 0.000 0.989 22 E CA 1.240 57.322 56.400 -0.531 0.000 0.800 22 E CB -0.008 29.420 29.700 -0.452 0.000 0.746 22 E HN 0.381 nan 8.360 nan 0.000 0.452 23 Q N 0.126 119.627 119.800 -0.498 0.000 2.167 23 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 23 Q C 2.085 177.996 176.000 -0.148 0.000 0.970 23 Q CA 1.169 56.808 55.803 -0.273 0.000 0.855 23 Q CB 0.006 28.705 28.738 -0.065 0.000 0.911 23 Q HN 0.157 nan 8.270 nan 0.000 0.438 24 K N 0.409 120.720 120.400 -0.148 0.000 2.148 24 K HA -0.177 4.143 4.320 0.001 0.000 0.204 24 K C 1.939 178.512 176.600 -0.046 0.000 1.050 24 K CA 1.114 57.357 56.287 -0.073 0.000 0.942 24 K CB 0.077 32.536 32.500 -0.069 0.000 0.724 24 K HN 0.039 nan 8.250 nan 0.000 0.446 25 E N 0.783 120.910 120.200 -0.122 0.000 2.072 25 E HA -0.077 4.274 4.350 0.001 0.000 0.190 25 E C 1.562 178.241 176.600 0.132 0.000 0.982 25 E CA 1.273 57.651 56.400 -0.037 0.000 0.803 25 E CB -0.222 29.412 29.700 -0.110 0.000 0.755 25 E HN 0.277 nan 8.360 nan 0.000 0.453 26 F N 0.588 120.575 119.950 0.063 0.000 2.095 26 F HA -0.241 4.286 4.527 0.001 0.000 0.298 26 F C 2.725 178.588 175.800 0.104 0.000 1.104 26 F CA 1.109 59.168 58.000 0.097 0.000 1.232 26 F CB -0.257 38.777 39.000 0.057 0.000 0.987 26 F HN 0.181 nan 8.300 nan 0.000 0.475 27 Q N 0.805 120.757 119.800 0.252 0.000 2.096 27 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 27 Q C 2.329 178.446 176.000 0.195 0.000 0.982 27 Q CA 1.316 57.213 55.803 0.156 0.000 0.850 27 Q CB -0.034 28.743 28.738 0.064 0.000 0.901 27 Q HN 0.072 nan 8.270 nan 0.000 0.422 28 K N -0.033 120.474 120.400 0.179 0.000 2.026 28 K HA -0.099 4.221 4.320 0.001 0.000 0.208 28 K C 2.013 178.772 176.600 0.265 0.000 1.048 28 K CA 1.131 57.542 56.287 0.206 0.000 0.929 28 K CB -0.491 32.093 32.500 0.139 0.000 0.713 28 K HN 0.160 nan 8.250 nan 0.000 0.439 29 V N 1.367 121.441 119.914 0.266 0.000 2.343 29 V HA -0.262 3.859 4.120 0.001 0.000 0.247 29 V C 2.522 178.845 176.094 0.382 0.000 1.051 29 V CA 2.022 64.497 62.300 0.291 0.000 1.036 29 V CB -0.807 31.189 31.823 0.288 0.000 0.654 29 V HN 0.355 nan 8.190 nan 0.000 0.451 30 A N -0.516 122.547 122.820 0.406 0.000 1.877 30 A HA -0.232 4.088 4.320 0.001 0.000 0.216 30 A C 2.121 179.913 177.584 0.346 0.000 1.186 30 A CA 2.022 54.272 52.037 0.355 0.000 0.620 30 A CB -0.729 18.314 19.000 0.070 0.000 0.822 30 A HN 0.506 nan 8.150 nan 0.000 0.443 31 F N 1.355 121.407 119.950 0.170 0.000 2.134 31 F HA -0.163 4.364 4.527 0.001 0.000 0.299 31 F C 1.755 177.647 175.800 0.154 0.000 1.097 31 F CA 1.992 60.072 58.000 0.134 0.000 1.264 31 F CB -0.238 38.810 39.000 0.079 0.000 1.001 31 F HN 0.244 nan 8.300 nan 0.000 0.479 32 D N -0.227 120.239 120.400 0.109 0.000 2.144 32 D HA -0.224 4.416 4.640 0.001 0.000 0.199 32 D C 2.132 178.433 176.300 0.002 0.000 0.984 32 D CA 1.365 55.365 54.000 -0.000 0.000 0.834 32 D CB -0.757 40.119 40.800 0.127 0.000 0.955 32 D HN 0.373 nan 8.370 nan 0.000 0.465 33 F N 1.721 121.685 119.950 0.024 0.000 2.102 33 F HA -0.130 4.398 4.527 0.001 0.000 0.298 33 F C 2.237 178.041 175.800 0.008 0.000 1.105 33 F CA 1.539 59.574 58.000 0.057 0.000 1.239 33 F CB -0.228 38.881 39.000 0.182 0.000 0.991 33 F HN -0.067 nan 8.300 nan 0.000 0.474 34 A N 0.440 123.302 122.820 0.071 0.000 1.902 34 A HA -0.087 4.233 4.320 0.001 0.000 0.217 34 A C 2.391 179.832 177.584 -0.238 0.000 1.181 34 A CA 1.859 53.868 52.037 -0.047 0.000 0.623 34 A CB -1.594 17.433 19.000 0.045 0.000 0.818 34 A HN 0.508 nan 8.150 nan 0.000 0.443 35 A N -0.770 121.815 122.820 -0.391 0.000 1.969 35 A HA -0.115 4.206 4.320 0.001 0.000 0.218 35 A C 2.258 179.683 177.584 -0.264 0.000 1.169 35 A CA 1.694 53.501 52.037 -0.383 0.000 0.635 35 A CB -0.373 18.293 19.000 -0.557 0.000 0.810 35 A HN 0.560 nan 8.150 nan 0.000 0.445 36 R N -1.092 119.248 120.500 -0.267 0.000 2.090 36 R HA 0.003 4.344 4.340 0.001 0.000 0.219 36 R C 1.374 177.502 176.300 -0.286 0.000 1.100 36 R CA 1.089 57.050 56.100 -0.231 0.000 0.991 36 R CB 0.051 30.246 30.300 -0.175 0.000 0.893 36 R HN 0.374 nan 8.270 nan 0.000 0.443 37 E N -0.524 119.402 120.200 -0.457 0.000 2.389 37 E HA 0.046 4.396 4.350 0.001 0.000 0.199 37 E C 1.609 178.037 176.600 -0.286 0.000 0.978 37 E CA 0.571 56.699 56.400 -0.452 0.000 0.912 37 E CB 0.503 29.676 29.700 -0.879 0.000 0.907 37 E HN 0.389 nan 8.360 nan 0.000 0.494 38 M N -0.081 119.355 119.600 -0.273 0.000 2.940 38 M HA 0.225 4.706 4.480 0.001 0.000 0.248 38 M C 2.385 178.495 176.300 -0.317 0.000 1.379 38 M CA 0.774 55.976 55.300 -0.164 0.000 1.262 38 M CB -0.151 32.497 32.600 0.080 0.000 1.201 38 M HN 0.009 nan 8.290 nan 0.000 0.553 39 A N 1.404 124.099 122.820 -0.209 0.000 1.903 39 A HA -0.137 4.184 4.320 0.001 0.000 0.219 39 A C -0.400 177.026 177.584 -0.263 0.000 1.191 39 A CA 1.975 53.902 52.037 -0.184 0.000 0.638 39 A CB -2.174 16.753 19.000 -0.121 0.000 0.823 39 A HN 0.323 nan 8.150 nan 0.000 0.451 40 P HA -0.057 nan 4.420 nan 0.000 0.222 40 P C 0.631 177.700 177.300 -0.385 0.000 1.147 40 P CA 1.057 63.992 63.100 -0.275 0.000 0.790 40 P CB 0.006 31.571 31.700 -0.225 0.000 0.780 41 N N -2.086 116.239 118.700 -0.625 0.000 2.197 41 N HA 0.124 4.864 4.740 0.001 0.000 0.201 41 N C 1.404 176.199 175.510 -1.190 0.000 1.148 41 N CA -0.041 52.426 53.050 -0.971 0.000 0.883 41 N CB -0.265 37.411 38.487 -1.352 0.000 1.012 41 N HN 0.166 nan 8.380 nan 0.000 0.507 42 M N 1.447 120.560 119.600 -0.812 0.000 2.088 42 M HA -0.230 4.250 4.480 0.001 0.000 0.256 42 M C 1.999 178.150 176.300 -0.248 0.000 1.071 42 M CA 1.958 57.000 55.300 -0.430 0.000 1.097 42 M CB -0.042 32.422 32.600 -0.228 0.000 1.315 42 M HN 0.154 nan 8.290 nan 0.000 0.406 43 A N -0.274 122.398 122.820 -0.246 0.000 1.908 43 A HA -0.262 4.058 4.320 0.001 0.000 0.218 43 A C 1.957 179.475 177.584 -0.109 0.000 1.181 43 A CA 2.154 54.099 52.037 -0.153 0.000 0.627 43 A CB -0.990 17.918 19.000 -0.153 0.000 0.818 43 A HN 0.767 nan 8.150 nan 0.000 0.445 44 E N -1.236 118.861 120.200 -0.173 0.000 2.072 44 E HA -0.201 4.150 4.350 0.001 0.000 0.191 44 E C 1.779 178.423 176.600 0.074 0.000 0.985 44 E CA 1.203 57.554 56.400 -0.082 0.000 0.801 44 E CB -0.203 29.420 29.700 -0.130 0.000 0.750 44 E HN 0.773 nan 8.360 nan 0.000 0.452 45 W N 1.363 122.641 121.300 -0.036 0.000 2.363 45 W HA -0.122 4.538 4.660 0.001 0.000 0.296 45 W C 1.986 178.495 176.519 -0.017 0.000 1.212 45 W CA 1.287 58.614 57.345 -0.029 0.000 1.260 45 W CB -1.197 28.242 29.460 -0.036 0.000 1.131 45 W HN 0.330 nan 8.180 nan 0.000 0.530 46 D N -0.285 120.236 120.400 0.201 0.000 2.123 46 D HA -0.220 4.420 4.640 0.001 0.000 0.200 46 D C 2.048 178.392 176.300 0.074 0.000 0.976 46 D CA 1.592 55.662 54.000 0.118 0.000 0.831 46 D CB -0.075 40.764 40.800 0.065 0.000 0.974 46 D HN -0.078 nan 8.370 nan 0.000 0.469 47 Q N 0.518 120.347 119.800 0.048 0.000 2.119 47 Q HA -0.040 4.301 4.340 0.001 0.000 0.201 47 Q C 1.379 177.402 176.000 0.038 0.000 0.972 47 Q CA 1.559 57.378 55.803 0.027 0.000 0.847 47 Q CB 0.089 28.830 28.738 0.005 0.000 0.903 47 Q HN 0.223 nan 8.270 nan 0.000 0.433 48 K N 0.114 120.550 120.400 0.060 0.000 2.374 48 K HA 0.101 4.422 4.320 0.001 0.000 0.196 48 K C -0.675 175.958 176.600 0.056 0.000 1.023 48 K CA 0.246 56.567 56.287 0.056 0.000 1.103 48 K CB 0.518 33.058 32.500 0.067 0.000 0.848 48 K HN 0.185 nan 8.250 nan 0.000 0.528 49 E N 1.315 121.557 120.200 0.070 0.000 2.230 49 E HA -0.202 4.149 4.350 0.001 0.000 0.206 49 E C -1.053 175.566 176.600 0.031 0.000 1.309 49 E CA 0.200 56.631 56.400 0.052 0.000 0.697 49 E CB -1.470 28.245 29.700 0.025 0.000 1.146 49 E HN 0.319 nan 8.360 nan 0.000 0.363 50 L N 0.816 122.070 121.223 0.053 0.000 2.295 50 L HA 0.482 4.823 4.340 0.001 0.000 0.285 50 L C 0.266 177.057 176.870 -0.131 0.000 1.035 50 L CA -0.679 54.154 54.840 -0.012 0.000 0.806 50 L CB 0.834 42.919 42.059 0.044 0.000 1.214 50 L HN 0.136 nan 8.230 nan 0.000 0.426 51 F N 5.811 125.554 119.950 -0.344 0.000 2.405 51 F HA 0.277 4.804 4.527 0.001 0.000 0.358 51 F C -1.323 174.143 175.800 -0.557 0.000 1.151 51 F CA -1.903 55.805 58.000 -0.487 0.000 1.161 51 F CB 0.936 39.651 39.000 -0.475 0.000 1.245 51 F HN 0.331 nan 8.300 nan 0.000 0.545 52 P HA -0.036 nan 4.420 nan 0.000 0.238 52 P C 1.010 177.889 177.300 -0.702 0.000 1.729 52 P CA 0.300 62.823 63.100 -0.962 0.000 1.055 52 P CB 0.274 30.953 31.700 -1.702 0.000 1.980 53 V N 1.323 120.891 119.914 -0.577 0.000 2.252 53 V HA -0.261 3.859 4.120 0.001 0.000 0.249 53 V C 2.129 178.174 176.094 -0.081 0.000 1.056 53 V CA 2.238 64.328 62.300 -0.350 0.000 1.022 53 V CB -0.785 30.939 31.823 -0.165 0.000 0.641 53 V HN 0.288 nan 8.190 nan 0.000 0.445 54 D N -0.112 120.251 120.400 -0.063 0.000 2.117 54 D HA -0.132 4.509 4.640 0.001 0.000 0.197 54 D C 2.146 178.477 176.300 0.052 0.000 0.987 54 D CA 1.366 55.375 54.000 0.015 0.000 0.829 54 D CB -0.377 40.439 40.800 0.027 0.000 0.961 54 D HN 0.353 nan 8.370 nan 0.000 0.460 55 V N 0.966 120.902 119.914 0.037 0.000 2.427 55 V HA -0.193 3.927 4.120 0.001 0.000 0.248 55 V C 2.509 178.729 176.094 0.210 0.000 1.051 55 V CA 1.165 63.562 62.300 0.161 0.000 1.048 55 V CB -0.362 31.579 31.823 0.198 0.000 0.666 55 V HN 0.198 nan 8.190 nan 0.000 0.456 56 M N -0.764 118.859 119.600 0.038 0.000 2.159 56 M HA -0.169 4.312 4.480 0.001 0.000 0.263 56 M C 2.406 178.750 176.300 0.072 0.000 1.063 56 M CA 1.718 57.057 55.300 0.065 0.000 1.110 56 M CB -0.443 32.156 32.600 -0.001 0.000 1.374 56 M HN 0.202 nan 8.290 nan 0.000 0.411 57 R N 0.173 120.717 120.500 0.074 0.000 2.148 57 R HA -0.080 4.261 4.340 0.001 0.000 0.227 57 R C 2.070 178.371 176.300 0.001 0.000 1.103 57 R CA 1.022 57.130 56.100 0.013 0.000 0.983 57 R CB -0.082 30.233 30.300 0.025 0.000 0.874 57 R HN 0.367 nan 8.270 nan 0.000 0.451 58 K N 0.082 120.530 120.400 0.079 0.000 2.097 58 K HA -0.028 4.292 4.320 0.001 0.000 0.205 58 K C 2.074 178.607 176.600 -0.112 0.000 1.050 58 K CA 1.185 57.531 56.287 0.098 0.000 0.938 58 K CB -0.017 32.684 32.500 0.334 0.000 0.718 58 K HN 0.117 nan 8.250 nan 0.000 0.442 59 A N 1.480 124.188 122.820 -0.186 0.000 1.930 59 A HA -0.071 4.250 4.320 0.001 0.000 0.217 59 A C 2.336 179.709 177.584 -0.353 0.000 1.175 59 A CA 1.681 53.400 52.037 -0.531 0.000 0.627 59 A CB -0.539 18.350 19.000 -0.186 0.000 0.815 59 A HN 0.311 nan 8.150 nan 0.000 0.443 60 A N -0.458 122.254 122.820 -0.180 0.000 1.969 60 A HA -0.181 4.139 4.320 0.001 0.000 0.218 60 A C 2.042 179.496 177.584 -0.216 0.000 1.169 60 A CA 1.508 53.450 52.037 -0.158 0.000 0.635 60 A CB -0.531 18.394 19.000 -0.126 0.000 0.810 60 A HN 0.662 nan 8.150 nan 0.000 0.445 61 Q N -0.395 119.278 119.800 -0.212 0.000 2.226 61 Q HA -0.029 4.311 4.340 0.001 0.000 0.204 61 Q C 1.564 177.395 176.000 -0.281 0.000 0.975 61 Q CA 1.105 56.794 55.803 -0.189 0.000 0.866 61 Q CB -0.294 28.369 28.738 -0.125 0.000 0.915 61 Q HN 0.662 nan 8.270 nan 0.000 0.440 62 L N -1.046 119.886 121.223 -0.485 0.000 2.558 62 L HA 0.139 4.479 4.340 0.001 0.000 0.225 62 L C 1.037 177.450 176.870 -0.762 0.000 1.128 62 L CA 0.473 54.899 54.840 -0.690 0.000 0.868 62 L CB 0.084 41.481 42.059 -1.103 0.000 1.006 62 L HN 0.440 nan 8.230 nan 0.000 0.454 63 G N -0.769 107.706 108.800 -0.541 0.000 2.138 63 G HA2 -0.272 3.688 3.960 0.001 0.000 0.193 63 G HA3 -0.272 3.688 3.960 0.001 0.000 0.193 63 G C 0.443 175.283 174.900 -0.101 0.000 0.998 63 G CA -0.310 44.607 45.100 -0.305 0.000 0.668 63 G HN 0.368 nan 8.290 nan 0.000 0.516 64 F N 0.771 120.632 119.950 -0.147 0.000 2.765 64 F HA 0.275 4.803 4.527 0.001 0.000 0.302 64 F C 2.375 178.163 175.800 -0.020 0.000 1.111 64 F CA 0.163 58.105 58.000 -0.096 0.000 1.359 64 F CB 0.572 39.508 39.000 -0.106 0.000 1.097 64 F HN 0.264 nan 8.300 nan 0.000 0.577 65 G N 0.183 109.044 108.800 0.103 0.000 2.464 65 G HA2 0.083 4.044 3.960 0.001 0.000 0.217 65 G HA3 0.083 4.044 3.960 0.001 0.000 0.217 65 G C 1.081 176.065 174.900 0.140 0.000 1.138 65 G CA 0.697 45.852 45.100 0.093 0.000 0.793 65 G HN 0.366 nan 8.290 nan 0.000 0.539 66 G N -0.052 108.777 108.800 0.047 0.000 4.412 66 G HA2 0.382 4.342 3.960 0.001 0.000 0.262 66 G HA3 0.382 4.342 3.960 0.001 0.000 0.262 66 G C 0.706 175.568 174.900 -0.064 0.000 1.142 66 G CA 0.021 45.096 45.100 -0.042 0.000 0.783 66 G HN 0.027 nan 8.290 nan 0.000 0.533 67 V N 0.456 120.354 119.914 -0.027 0.000 2.282 67 V HA -0.220 3.900 4.120 0.001 0.000 0.249 67 V C 1.868 177.979 176.094 0.028 0.000 1.057 67 V CA 2.214 64.506 62.300 -0.013 0.000 1.032 67 V CB -0.850 30.935 31.823 -0.064 0.000 0.645 67 V HN 0.810 nan 8.190 nan 0.000 0.447 68 Y N -1.651 118.629 120.300 -0.033 0.000 2.720 68 Y HA 0.625 5.176 4.550 0.001 0.000 0.277 68 Y C 0.313 176.276 175.900 0.106 0.000 1.144 68 Y CA -1.174 56.925 58.100 -0.002 0.000 1.221 68 Y CB -0.299 38.129 38.460 -0.054 0.000 1.163 68 Y HN -0.012 nan 8.280 nan 0.000 0.537 69 I N 1.819 122.366 120.570 -0.039 0.000 2.499 69 I HA 0.175 4.345 4.170 0.001 0.000 0.296 69 I C 0.300 176.416 176.117 -0.001 0.000 0.992 69 I CA -1.144 60.139 61.300 -0.027 0.000 1.297 69 I CB 1.081 39.023 38.000 -0.098 0.000 1.410 69 I HN 0.270 nan 8.210 nan 0.000 0.507 70 Q N 2.853 122.646 119.800 -0.012 0.000 2.349 70 Q HA 0.019 4.359 4.340 0.001 0.000 0.287 70 Q C 1.390 177.371 176.000 -0.031 0.000 1.044 70 Q CA 0.218 56.011 55.803 -0.018 0.000 0.918 70 Q CB 0.412 29.125 28.738 -0.043 0.000 1.242 70 Q HN 0.822 nan 8.270 nan 0.000 0.405 71 T N -1.769 112.777 114.554 -0.014 0.000 2.915 71 T HA -0.172 4.178 4.350 0.001 0.000 0.269 71 T C 0.934 175.627 174.700 -0.011 0.000 1.071 71 T CA 1.284 63.376 62.100 -0.013 0.000 1.132 71 T CB -0.049 68.819 68.868 -0.001 0.000 0.878 71 T HN 0.620 nan 8.240 nan 0.000 0.479 72 D N 2.477 122.873 120.400 -0.006 0.000 2.309 72 D HA -0.102 4.539 4.640 0.001 0.000 0.212 72 D C 1.609 177.916 176.300 0.013 0.000 0.968 72 D CA 1.126 55.144 54.000 0.029 0.000 0.882 72 D CB -0.578 40.258 40.800 0.061 0.000 0.918 72 D HN 0.596 nan 8.370 nan 0.000 0.503 73 V N -4.729 115.134 119.914 -0.084 0.000 3.085 73 V HA 0.711 4.831 4.120 0.001 0.000 0.345 73 V C 1.293 177.343 176.094 -0.073 0.000 1.397 73 V CA -0.048 62.166 62.300 -0.143 0.000 1.165 73 V CB -0.037 31.611 31.823 -0.292 0.000 1.153 73 V HN 0.312 nan 8.190 nan 0.000 0.495 74 G N -0.551 108.224 108.800 -0.042 0.000 2.176 74 G HA2 -0.115 3.845 3.960 0.001 0.000 0.232 74 G HA3 -0.115 3.845 3.960 0.001 0.000 0.232 74 G C 0.619 175.492 174.900 -0.045 0.000 0.986 74 G CA -0.021 45.057 45.100 -0.037 0.000 0.643 74 G HN 1.380 nan 8.290 nan 0.000 0.522 75 G N -0.338 108.433 108.800 -0.049 0.000 2.616 75 G HA2 0.509 4.469 3.960 0.001 0.000 0.268 75 G HA3 0.509 4.469 3.960 0.001 0.000 0.268 75 G C 0.983 175.858 174.900 -0.042 0.000 1.213 75 G CA 0.814 45.885 45.100 -0.048 0.000 0.926 75 G HN 0.603 nan 8.290 nan 0.000 0.523 76 S N -0.798 114.875 115.700 -0.046 0.000 2.524 76 S HA 0.224 4.694 4.470 0.001 0.000 0.216 76 S C 1.845 176.425 174.600 -0.033 0.000 0.987 76 S CA 0.728 58.893 58.200 -0.058 0.000 0.909 76 S CB 0.228 63.368 63.200 -0.100 0.000 0.781 76 S HN 1.797 nan 8.310 nan 0.000 0.521 77 G N 2.004 110.802 108.800 -0.004 0.000 2.283 77 G HA2 -0.258 3.702 3.960 0.001 0.000 0.280 77 G HA3 -0.258 3.702 3.960 0.001 0.000 0.280 77 G C 0.010 174.932 174.900 0.037 0.000 1.029 77 G CA 0.287 45.404 45.100 0.028 0.000 0.840 77 G HN 0.451 nan 8.290 nan 0.000 0.505 78 L N 0.246 121.479 121.223 0.017 0.000 2.454 78 L HA 0.586 4.927 4.340 0.001 0.000 0.256 78 L C 1.508 178.400 176.870 0.036 0.000 1.136 78 L CA -0.254 54.590 54.840 0.006 0.000 0.804 78 L CB 1.045 43.033 42.059 -0.118 0.000 1.181 78 L HN 0.423 nan 8.230 nan 0.000 0.469 79 S N 0.202 115.915 115.700 0.023 0.000 2.655 79 S HA 0.274 4.744 4.470 0.001 0.000 0.265 79 S C 1.045 175.588 174.600 -0.094 0.000 1.240 79 S CA -0.761 57.432 58.200 -0.013 0.000 0.986 79 S CB 1.122 64.323 63.200 0.001 0.000 0.985 79 S HN 0.489 nan 8.310 nan 0.000 0.562 80 R N -0.334 120.075 120.500 -0.150 0.000 2.096 80 R HA -0.010 4.330 4.340 0.001 0.000 0.235 80 R C 2.024 178.216 176.300 -0.180 0.000 1.127 80 R CA 0.839 56.788 56.100 -0.252 0.000 0.968 80 R CB -1.656 28.495 30.300 -0.248 0.000 0.861 80 R HN 0.666 nan 8.270 nan 0.000 0.440 81 L N 1.771 122.931 121.223 -0.105 0.000 2.056 81 L HA -0.100 4.240 4.340 0.001 0.000 0.207 81 L C 1.390 178.226 176.870 -0.056 0.000 1.078 81 L CA 1.865 56.663 54.840 -0.070 0.000 0.749 81 L CB -0.549 41.488 42.059 -0.037 0.000 0.901 81 L HN 0.011 nan 8.230 nan 0.000 0.433 82 D N -0.994 119.390 120.400 -0.027 0.000 2.117 82 D HA -0.170 4.471 4.640 0.001 0.000 0.197 82 D C 1.979 178.202 176.300 -0.128 0.000 0.987 82 D CA 1.910 55.926 54.000 0.026 0.000 0.829 82 D CB -0.281 40.574 40.800 0.091 0.000 0.961 82 D HN 0.373 nan 8.370 nan 0.000 0.460 83 T N 0.221 114.637 114.554 -0.230 0.000 2.708 83 T HA -0.154 4.196 4.350 0.001 0.000 0.266 83 T C 2.054 176.480 174.700 -0.457 0.000 1.037 83 T CA 1.535 63.366 62.100 -0.449 0.000 1.146 83 T CB -0.297 68.313 68.868 -0.429 0.000 0.865 83 T HN 0.074 nan 8.240 nan 0.000 0.435 84 S N 0.511 116.074 115.700 -0.230 0.000 2.370 84 S HA -0.125 4.346 4.470 0.001 0.000 0.226 84 S C 2.161 176.720 174.600 -0.069 0.000 1.033 84 S CA 1.252 59.395 58.200 -0.096 0.000 1.011 84 S CB -0.557 62.606 63.200 -0.062 0.000 0.852 84 S HN 0.296 nan 8.310 nan 0.000 0.457 85 V N 1.846 121.711 119.914 -0.082 0.000 2.343 85 V HA -0.141 3.980 4.120 0.001 0.000 0.247 85 V C 2.277 178.332 176.094 -0.066 0.000 1.051 85 V CA 1.937 64.210 62.300 -0.044 0.000 1.036 85 V CB -0.608 31.214 31.823 -0.002 0.000 0.654 85 V HN 0.517 nan 8.190 nan 0.000 0.451 86 I N -1.036 119.426 120.570 -0.180 0.000 2.202 86 I HA -0.226 3.945 4.170 0.001 0.000 0.242 86 I C 2.323 178.335 176.117 -0.174 0.000 1.091 86 I CA 1.882 63.002 61.300 -0.299 0.000 1.368 86 I CB -0.384 37.251 38.000 -0.609 0.000 1.058 86 I HN 0.226 nan 8.210 nan 0.000 0.410 87 F N 0.835 120.690 119.950 -0.158 0.000 2.186 87 F HA -0.219 4.309 4.527 0.001 0.000 0.299 87 F C 2.690 178.465 175.800 -0.040 0.000 1.090 87 F CA 0.936 58.872 58.000 -0.106 0.000 1.307 87 F CB -0.199 38.755 39.000 -0.078 0.000 1.019 87 F HN 0.154 nan 8.300 nan 0.000 0.489 88 E N 1.064 121.357 120.200 0.155 0.000 2.085 88 E HA -0.242 4.108 4.350 0.001 0.000 0.194 88 E C 2.258 178.912 176.600 0.090 0.000 0.994 88 E CA 1.179 57.637 56.400 0.097 0.000 0.801 88 E CB -0.126 29.598 29.700 0.040 0.000 0.743 88 E HN 0.327 nan 8.360 nan 0.000 0.453 89 A N 1.085 123.954 122.820 0.082 0.000 1.898 89 A HA -0.106 4.215 4.320 0.001 0.000 0.216 89 A C 2.242 179.952 177.584 0.209 0.000 1.181 89 A CA 1.084 53.213 52.037 0.153 0.000 0.620 89 A CB -0.613 18.478 19.000 0.153 0.000 0.819 89 A HN 0.326 nan 8.150 nan 0.000 0.442 90 L N -0.743 120.573 121.223 0.155 0.000 2.093 90 L HA -0.167 4.174 4.340 0.001 0.000 0.208 90 L C 2.989 179.973 176.870 0.190 0.000 1.085 90 L CA 0.907 55.858 54.840 0.184 0.000 0.755 90 L CB -0.507 41.645 42.059 0.155 0.000 0.904 90 L HN 0.435 nan 8.230 nan 0.000 0.435 91 A N 0.139 123.061 122.820 0.171 0.000 2.070 91 A HA -0.193 4.127 4.320 0.001 0.000 0.220 91 A C 2.369 180.078 177.584 0.208 0.000 1.159 91 A CA 1.930 54.073 52.037 0.176 0.000 0.656 91 A CB -0.846 18.250 19.000 0.159 0.000 0.800 91 A HN 0.547 nan 8.150 nan 0.000 0.453 92 T N -3.391 111.281 114.554 0.198 0.000 2.962 92 T HA 0.087 4.438 4.350 0.001 0.000 0.270 92 T C 1.701 176.568 174.700 0.279 0.000 1.088 92 T CA 1.456 63.684 62.100 0.214 0.000 1.127 92 T CB -0.343 68.708 68.868 0.305 0.000 0.883 92 T HN 0.332 nan 8.240 nan 0.000 0.493 93 G N -0.196 108.730 108.800 0.212 0.000 2.437 93 G HA2 0.171 4.132 3.960 0.001 0.000 0.212 93 G HA3 0.171 4.132 3.960 0.001 0.000 0.212 93 G C 0.450 175.449 174.900 0.165 0.000 1.174 93 G CA 0.628 45.810 45.100 0.137 0.000 0.811 93 G HN 0.705 nan 8.290 nan 0.000 0.537 94 C N 0.192 119.626 119.300 0.224 0.000 2.928 94 C HA 0.539 4.999 4.460 0.001 0.000 0.396 94 C C 1.579 176.700 174.990 0.218 0.000 1.052 94 C CA -0.039 59.116 59.018 0.229 0.000 1.251 94 C CB 0.384 28.306 27.740 0.305 0.000 1.684 94 C HN 0.258 nan 8.230 nan 0.000 0.501 95 T N 1.862 116.570 114.554 0.256 0.000 2.777 95 T HA -0.139 4.211 4.350 0.001 0.000 0.266 95 T C 2.015 176.773 174.700 0.096 0.000 1.040 95 T CA 2.151 64.394 62.100 0.237 0.000 1.141 95 T CB -0.023 69.056 68.868 0.352 0.000 0.868 95 T HN 0.848 nan 8.240 nan 0.000 0.444 96 S N 0.772 116.499 115.700 0.046 0.000 2.353 96 S HA -0.178 4.293 4.470 0.001 0.000 0.222 96 S C 2.219 176.638 174.600 -0.302 0.000 1.035 96 S CA 2.101 60.150 58.200 -0.253 0.000 1.025 96 S CB -0.842 62.334 63.200 -0.040 0.000 0.902 96 S HN 0.541 nan 8.310 nan 0.000 0.440 97 T N 1.174 115.685 114.554 -0.073 0.000 2.746 97 T HA -0.058 4.292 4.350 0.001 0.000 0.267 97 T C 1.929 176.585 174.700 -0.074 0.000 1.039 97 T CA 1.826 63.888 62.100 -0.063 0.000 1.142 97 T CB -0.886 67.984 68.868 0.004 0.000 0.866 97 T HN 0.523 nan 8.240 nan 0.000 0.444 98 T N 1.964 116.482 114.554 -0.061 0.000 2.821 98 T HA 0.024 4.374 4.350 0.001 0.000 0.267 98 T C 2.419 176.911 174.700 -0.347 0.000 1.046 98 T CA 1.024 63.043 62.100 -0.136 0.000 1.139 98 T CB -0.482 68.363 68.868 -0.038 0.000 0.871 98 T HN 0.429 nan 8.240 nan 0.000 0.454 99 A N 0.708 123.317 122.820 -0.352 0.000 1.902 99 A HA -0.113 4.207 4.320 0.001 0.000 0.217 99 A C 2.095 179.388 177.584 -0.484 0.000 1.181 99 A CA 1.557 53.305 52.037 -0.481 0.000 0.623 99 A CB -0.988 17.595 19.000 -0.696 0.000 0.818 99 A HN 0.589 nan 8.150 nan 0.000 0.443 100 Y N 0.549 120.557 120.300 -0.487 0.000 2.200 100 Y HA -0.157 4.394 4.550 0.001 0.000 0.290 100 Y C 1.938 177.756 175.900 -0.136 0.000 1.137 100 Y CA 1.535 59.476 58.100 -0.265 0.000 1.163 100 Y CB -0.334 38.035 38.460 -0.151 0.000 0.988 100 Y HN 0.265 nan 8.280 nan 0.000 0.518 101 I N 0.103 120.451 120.570 -0.370 0.000 2.264 101 I HA -0.365 3.806 4.170 0.001 0.000 0.248 101 I C 2.661 178.571 176.117 -0.345 0.000 1.111 101 I CA 1.786 62.897 61.300 -0.316 0.000 1.382 101 I CB -0.647 37.274 38.000 -0.132 0.000 1.060 101 I HN 0.397 nan 8.210 nan 0.000 0.418 102 S N 1.026 116.366 115.700 -0.601 0.000 2.383 102 S HA -0.110 4.361 4.470 0.001 0.000 0.227 102 S C 1.974 176.448 174.600 -0.210 0.000 1.026 102 S CA 0.833 58.707 58.200 -0.543 0.000 0.981 102 S CB -0.724 61.999 63.200 -0.795 0.000 0.818 102 S HN 0.425 nan 8.310 nan 0.000 0.472 103 I N 1.550 121.951 120.570 -0.281 0.000 2.252 103 I HA -0.159 4.012 4.170 0.001 0.000 0.245 103 I C 2.788 178.823 176.117 -0.137 0.000 1.102 103 I CA 1.845 63.038 61.300 -0.178 0.000 1.385 103 I CB -0.598 37.321 38.000 -0.134 0.000 1.064 103 I HN 0.429 nan 8.210 nan 0.000 0.414 104 H N 1.439 120.262 119.070 -0.410 0.000 2.319 104 H HA -0.185 4.372 4.556 0.001 0.000 0.299 104 H C 2.098 177.368 175.328 -0.097 0.000 1.092 104 H CA 2.086 57.979 56.048 -0.259 0.000 1.302 104 H CB -0.081 29.472 29.762 -0.349 0.000 1.373 104 H HN 0.222 nan 8.280 nan 0.000 0.497 105 N N -0.020 118.676 118.700 -0.007 0.000 2.104 105 N HA -0.191 4.550 4.740 0.001 0.000 0.190 105 N C 2.120 177.586 175.510 -0.073 0.000 1.024 105 N CA 1.510 54.530 53.050 -0.050 0.000 0.853 105 N CB -0.227 38.339 38.487 0.131 0.000 1.008 105 N HN 0.484 nan 8.380 nan 0.000 0.424 106 M N 0.556 120.199 119.600 0.073 0.000 2.117 106 M HA -0.155 4.326 4.480 0.001 0.000 0.262 106 M C 2.230 178.676 176.300 0.244 0.000 1.065 106 M CA 1.458 56.881 55.300 0.205 0.000 1.114 106 M CB -0.069 32.596 32.600 0.109 0.000 1.361 106 M HN 0.160 nan 8.290 nan 0.000 0.408 107 C N 0.542 119.912 119.300 0.117 0.000 2.432 107 C HA -0.085 4.375 4.460 0.001 0.000 0.277 107 C C 3.014 178.009 174.990 0.009 0.000 1.249 107 C CA 1.071 60.145 59.018 0.093 0.000 1.725 107 C CB -1.580 26.159 27.740 -0.002 0.000 2.028 107 C HN 0.750 nan 8.230 nan 0.000 0.477 108 A N -0.875 121.877 122.820 -0.113 0.000 1.933 108 A HA -0.265 4.056 4.320 0.001 0.000 0.218 108 A C 1.943 179.506 177.584 -0.034 0.000 1.175 108 A CA 1.700 53.661 52.037 -0.126 0.000 0.628 108 A CB -1.000 17.867 19.000 -0.222 0.000 0.814 108 A HN 0.807 nan 8.150 nan 0.000 0.444 109 W N 0.351 121.558 121.300 -0.155 0.000 2.388 109 W HA -0.153 4.507 4.660 0.001 0.000 0.294 109 W C 2.097 178.643 176.519 0.045 0.000 1.212 109 W CA 1.999 59.293 57.345 -0.085 0.000 1.271 109 W CB -0.213 29.237 29.460 -0.016 0.000 1.126 109 W HN 0.296 nan 8.180 nan 0.000 0.535 110 M N -0.180 119.509 119.600 0.149 0.000 2.117 110 M HA -0.206 4.275 4.480 0.001 0.000 0.262 110 M C 1.999 178.285 176.300 -0.022 0.000 1.065 110 M CA 1.800 57.147 55.300 0.079 0.000 1.114 110 M CB -0.720 32.030 32.600 0.250 0.000 1.361 110 M HN 0.001 nan 8.290 nan 0.000 0.408 111 I N 0.103 120.649 120.570 -0.041 0.000 2.252 111 I HA -0.264 3.907 4.170 0.001 0.000 0.245 111 I C 2.196 178.248 176.117 -0.108 0.000 1.102 111 I CA 1.286 62.567 61.300 -0.032 0.000 1.385 111 I CB -0.524 37.475 38.000 -0.002 0.000 1.064 111 I HN 0.295 nan 8.210 nan 0.000 0.414 112 D N 0.273 120.555 120.400 -0.197 0.000 2.117 112 D HA -0.212 4.429 4.640 0.001 0.000 0.197 112 D C 2.245 178.312 176.300 -0.388 0.000 0.987 112 D CA 1.696 55.542 54.000 -0.257 0.000 0.829 112 D CB 0.049 40.707 40.800 -0.237 0.000 0.961 112 D HN 0.110 nan 8.370 nan 0.000 0.460 113 S N -2.097 113.190 115.700 -0.688 0.000 2.425 113 S HA 0.029 4.499 4.470 0.001 0.000 0.225 113 S C 1.376 175.423 174.600 -0.922 0.000 1.024 113 S CA 0.513 58.134 58.200 -0.966 0.000 0.951 113 S CB -0.279 61.865 63.200 -1.760 0.000 0.796 113 S HN 0.286 nan 8.310 nan 0.000 0.498 114 F N 1.101 120.860 119.950 -0.317 0.000 2.727 114 F HA 0.432 4.959 4.527 0.001 0.000 0.302 114 F C 1.480 177.217 175.800 -0.106 0.000 1.107 114 F CA -0.269 57.622 58.000 -0.181 0.000 1.277 114 F CB -0.463 38.439 39.000 -0.164 0.000 1.079 114 F HN 0.165 nan 8.300 nan 0.000 0.594 115 G N 0.683 109.506 108.800 0.038 0.000 2.572 115 G HA2 0.284 4.244 3.960 0.001 0.000 0.261 115 G HA3 0.284 4.244 3.960 0.001 0.000 0.261 115 G C -0.264 174.650 174.900 0.024 0.000 1.197 115 G CA -0.584 44.547 45.100 0.050 0.000 0.870 115 G HN 0.278 nan 8.290 nan 0.000 0.548 116 N N -0.390 118.337 118.700 0.044 0.000 2.381 116 N HA 0.121 4.862 4.740 0.001 0.000 0.254 116 N C 0.944 176.477 175.510 0.039 0.000 1.264 116 N CA -0.554 52.516 53.050 0.034 0.000 0.942 116 N CB 0.775 39.284 38.487 0.037 0.000 1.190 116 N HN 0.358 nan 8.380 nan 0.000 0.495 117 E N 0.151 120.381 120.200 0.051 0.000 2.130 117 E HA -0.210 4.140 4.350 0.001 0.000 0.196 117 E C 1.213 177.899 176.600 0.143 0.000 0.998 117 E CA 1.393 57.863 56.400 0.118 0.000 0.806 117 E CB -0.291 29.475 29.700 0.110 0.000 0.738 117 E HN 0.673 nan 8.360 nan 0.000 0.459 118 E N 0.847 121.083 120.200 0.060 0.000 2.051 118 E HA -0.163 4.188 4.350 0.001 0.000 0.192 118 E C 2.175 178.765 176.600 -0.017 0.000 0.991 118 E CA 1.181 57.592 56.400 0.018 0.000 0.799 118 E CB -0.177 29.517 29.700 -0.011 0.000 0.748 118 E HN 0.345 nan 8.360 nan 0.000 0.449 119 Q N -0.006 119.804 119.800 0.017 0.000 2.079 119 Q HA -0.056 4.285 4.340 0.001 0.000 0.200 119 Q C 2.244 178.282 176.000 0.064 0.000 0.974 119 Q CA 1.053 56.891 55.803 0.057 0.000 0.840 119 Q CB -0.116 28.748 28.738 0.211 0.000 0.898 119 Q HN 0.166 nan 8.270 nan 0.000 0.430 120 R N -0.027 120.483 120.500 0.017 0.000 2.083 120 R HA -0.122 4.219 4.340 0.001 0.000 0.237 120 R C 2.056 178.244 176.300 -0.187 0.000 1.137 120 R CA 1.312 57.355 56.100 -0.094 0.000 0.951 120 R CB -0.308 29.875 30.300 -0.195 0.000 0.851 120 R HN 0.421 nan 8.270 nan 0.000 0.434 121 H N -0.045 118.994 119.070 -0.051 0.000 2.529 121 H HA 0.001 4.557 4.556 0.001 0.000 0.277 121 H C 1.893 177.158 175.328 -0.104 0.000 0.999 121 H CA 0.882 56.892 56.048 -0.065 0.000 1.256 121 H CB 0.302 30.026 29.762 -0.062 0.000 1.402 121 H HN 0.214 nan 8.280 nan 0.000 0.566 122 K N 0.472 120.807 120.400 -0.109 0.000 2.099 122 K HA -0.022 4.298 4.320 0.001 0.000 0.203 122 K C 1.495 177.926 176.600 -0.281 0.000 1.047 122 K CA 0.602 56.717 56.287 -0.287 0.000 0.963 122 K CB 0.157 32.309 32.500 -0.579 0.000 0.759 122 K HN 0.065 nan 8.250 nan 0.000 0.451 123 F N 0.294 120.241 119.950 -0.006 0.000 2.317 123 F HA -0.060 4.467 4.527 0.001 0.000 0.290 123 F C 2.507 178.278 175.800 -0.047 0.000 1.075 123 F CA -0.051 57.939 58.000 -0.018 0.000 1.380 123 F CB -0.148 38.842 39.000 -0.017 0.000 1.093 123 F HN 0.079 nan 8.300 nan 0.000 0.524 124 C N 0.652 120.014 119.300 0.104 0.000 2.429 124 C HA -0.099 4.361 4.460 0.001 0.000 0.277 124 C C 0.008 174.990 174.990 -0.014 0.000 1.262 124 C CA 0.791 59.810 59.018 0.002 0.000 1.733 124 C CB -1.685 26.011 27.740 -0.073 0.000 2.010 124 C HN 0.264 nan 8.230 nan 0.000 0.483 125 P HA -0.076 nan 4.420 nan 0.000 0.215 125 P C -1.478 175.818 177.300 -0.007 0.000 1.157 125 P CA 2.254 65.346 63.100 -0.014 0.000 0.868 125 P CB -1.105 30.593 31.700 -0.003 0.000 0.788 126 P HA -0.087 nan 4.420 nan 0.000 0.218 126 P C 1.399 178.696 177.300 -0.005 0.000 1.149 126 P CA 1.154 64.257 63.100 0.006 0.000 0.817 126 P CB -0.438 31.286 31.700 0.040 0.000 0.785 127 L N -1.676 119.562 121.223 0.025 0.000 2.109 127 L HA -0.128 4.212 4.340 0.001 0.000 0.207 127 L C 2.328 179.274 176.870 0.127 0.000 1.086 127 L CA 1.195 56.077 54.840 0.070 0.000 0.760 127 L CB -1.072 40.951 42.059 -0.060 0.000 0.910 127 L HN 0.039 nan 8.230 nan 0.000 0.437 128 C N -0.390 118.930 119.300 0.032 0.000 2.419 128 C HA -0.118 4.342 4.460 0.001 0.000 0.281 128 C C 2.805 177.778 174.990 -0.028 0.000 1.336 128 C CA 1.505 60.531 59.018 0.014 0.000 1.770 128 C CB -1.030 26.695 27.740 -0.026 0.000 1.929 128 C HN 0.651 nan 8.230 nan 0.000 0.509 129 T N -3.612 110.908 114.554 -0.056 0.000 3.060 129 T HA 0.218 4.569 4.350 0.001 0.000 0.249 129 T C 0.885 175.489 174.700 -0.161 0.000 1.079 129 T CA 0.140 62.184 62.100 -0.092 0.000 1.013 129 T CB -0.333 68.491 68.868 -0.074 0.000 0.975 129 T HN 0.480 nan 8.240 nan 0.000 0.518 130 M N 0.817 120.285 119.600 -0.219 0.000 2.653 130 M HA -0.227 4.253 4.480 0.001 0.000 0.203 130 M C 1.062 177.032 176.300 -0.550 0.000 0.502 130 M CA 1.031 56.009 55.300 -0.537 0.000 0.601 130 M CB -1.512 30.694 32.600 -0.658 0.000 2.228 130 M HN 0.568 nan 8.290 nan 0.000 0.711 131 E N 1.301 121.344 120.200 -0.261 0.000 2.150 131 E HA -0.060 4.290 4.350 0.001 0.000 0.193 131 E C 0.221 176.727 176.600 -0.157 0.000 0.985 131 E CA 1.075 57.386 56.400 -0.149 0.000 0.814 131 E CB 0.450 30.113 29.700 -0.062 0.000 0.752 131 E HN 0.551 nan 8.360 nan 0.000 0.466 132 K N -0.269 120.014 120.400 -0.195 0.000 2.375 132 K HA 0.371 4.691 4.320 0.001 0.000 0.249 132 K C -1.204 175.284 176.600 -0.185 0.000 0.942 132 K CA -0.693 55.548 56.287 -0.077 0.000 0.806 132 K CB 1.638 34.171 32.500 0.055 0.000 1.227 132 K HN -0.117 nan 8.250 nan 0.000 0.430 133 F N 0.756 120.827 119.950 0.203 0.000 2.507 133 F HA 0.610 5.138 4.527 0.001 0.000 0.327 133 F C 0.222 176.175 175.800 0.256 0.000 1.068 133 F CA -0.719 57.479 58.000 0.330 0.000 0.965 133 F CB 1.924 41.130 39.000 0.343 0.000 1.192 133 F HN 0.498 nan 8.300 nan 0.000 0.476 134 A N 1.106 124.256 122.820 0.549 0.000 2.356 134 A HA 0.853 5.173 4.320 0.001 0.000 0.323 134 A C -0.989 176.696 177.584 0.168 0.000 1.119 134 A CA -0.563 51.560 52.037 0.143 0.000 0.790 134 A CB 1.337 20.299 19.000 -0.062 0.000 1.273 134 A HN 0.618 nan 8.150 nan 0.000 0.452 135 S N -0.358 115.328 115.700 -0.024 0.000 2.526 135 S HA 0.523 4.993 4.470 0.001 0.000 0.293 135 S C -1.497 173.215 174.600 0.186 0.000 1.092 135 S CA -0.279 57.987 58.200 0.111 0.000 0.980 135 S CB 1.176 64.393 63.200 0.029 0.000 1.048 135 S HN 0.602 nan 8.310 nan 0.000 0.483 136 Y N 1.788 122.166 120.300 0.129 0.000 2.341 136 Y HA 0.458 5.008 4.550 0.001 0.000 0.340 136 Y C -0.745 175.261 175.900 0.177 0.000 0.997 136 Y CA -0.582 57.593 58.100 0.126 0.000 1.149 136 Y CB 0.453 38.976 38.460 0.105 0.000 1.171 136 Y HN 0.655 nan 8.280 nan 0.000 0.494 137 C N 8.554 127.846 119.300 -0.012 0.000 2.362 137 C HA 0.314 4.775 4.460 0.001 0.000 0.309 137 C C 0.620 175.596 174.990 -0.024 0.000 1.110 137 C CA -0.765 58.315 59.018 0.104 0.000 1.485 137 C CB -0.509 27.365 27.740 0.223 0.000 1.949 137 C HN 1.027 nan 8.230 nan 0.000 0.419 138 L N 2.720 123.993 121.223 0.083 0.000 2.666 138 L HA 0.356 4.696 4.340 0.001 0.000 0.184 138 L C 1.273 178.240 176.870 0.163 0.000 1.092 138 L CA 1.352 56.246 54.840 0.090 0.000 0.857 138 L CB -0.449 41.720 42.059 0.184 0.000 1.281 138 L HN 0.504 nan 8.230 nan 0.000 0.489 139 T N 2.142 116.824 114.554 0.214 0.000 2.946 139 T HA 0.209 4.560 4.350 0.001 0.000 0.311 139 T C -0.230 174.594 174.700 0.206 0.000 1.063 139 T CA 0.237 62.466 62.100 0.214 0.000 1.139 139 T CB 0.210 69.232 68.868 0.257 0.000 0.994 139 T HN 0.301 nan 8.240 nan 0.000 0.547 140 E N 2.606 122.913 120.200 0.178 0.000 2.416 140 E HA 0.240 4.590 4.350 0.001 0.000 0.273 140 E C -1.988 174.694 176.600 0.137 0.000 0.935 140 E CA -2.350 54.133 56.400 0.139 0.000 0.784 140 E CB 1.750 31.512 29.700 0.104 0.000 1.301 140 E HN 0.185 nan 8.360 nan 0.000 0.454 141 P HA -0.160 nan 4.420 nan 0.000 0.216 141 P C 0.924 178.273 177.300 0.083 0.000 1.150 141 P CA 1.435 64.581 63.100 0.075 0.000 0.843 141 P CB 0.163 31.878 31.700 0.026 0.000 0.787 142 G N -2.524 106.316 108.800 0.068 0.000 3.233 142 G HA2 0.110 4.070 3.960 0.001 0.000 0.234 142 G HA3 0.110 4.070 3.960 0.001 0.000 0.234 142 G C -0.058 174.878 174.900 0.060 0.000 1.137 142 G CA 0.106 45.239 45.100 0.056 0.000 0.763 142 G HN 0.146 nan 8.290 nan 0.000 0.549 143 S N -0.472 115.277 115.700 0.082 0.000 2.721 143 S HA 0.576 5.047 4.470 0.001 0.000 0.264 143 S C 0.624 175.287 174.600 0.106 0.000 1.161 143 S CA -0.285 57.965 58.200 0.082 0.000 1.113 143 S CB 1.520 64.767 63.200 0.078 0.000 1.079 143 S HN 0.310 nan 8.310 nan 0.000 0.479 144 G N 1.596 110.448 108.800 0.087 0.000 2.463 144 G HA2 0.136 4.097 3.960 0.001 0.000 0.211 144 G HA3 0.136 4.097 3.960 0.001 0.000 0.211 144 G C 1.159 176.095 174.900 0.061 0.000 1.881 144 G CA -0.021 45.123 45.100 0.073 0.000 0.722 144 G HN 0.534 nan 8.290 nan 0.000 0.709 145 S N 0.681 116.404 115.700 0.038 0.000 2.383 145 S HA -0.050 4.421 4.470 0.001 0.000 0.227 145 S C 1.058 175.700 174.600 0.069 0.000 1.026 145 S CA 1.073 59.297 58.200 0.041 0.000 0.981 145 S CB -0.112 63.100 63.200 0.020 0.000 0.818 145 S HN 0.428 nan 8.310 nan 0.000 0.472 146 D N 1.218 121.653 120.400 0.060 0.000 2.741 146 D HA 0.468 5.108 4.640 0.001 0.000 0.233 146 D C 0.908 177.254 176.300 0.076 0.000 1.160 146 D CA -0.096 53.936 54.000 0.053 0.000 1.003 146 D CB 0.109 40.925 40.800 0.026 0.000 1.064 146 D HN 0.154 nan 8.370 nan 0.000 0.503 147 A N 2.050 124.960 122.820 0.149 0.000 1.972 147 A HA -0.025 4.296 4.320 0.001 0.000 0.219 147 A C 2.100 179.799 177.584 0.192 0.000 1.169 147 A CA 1.366 53.538 52.037 0.224 0.000 0.635 147 A CB -0.325 18.886 19.000 0.351 0.000 0.810 147 A HN 0.497 nan 8.150 nan 0.000 0.446 148 A N 0.186 122.999 122.820 -0.012 0.000 2.239 148 A HA 0.123 4.443 4.320 0.001 0.000 0.209 148 A C 1.948 179.429 177.584 -0.173 0.000 1.171 148 A CA 1.419 53.237 52.037 -0.365 0.000 0.768 148 A CB -0.650 17.843 19.000 -0.845 0.000 0.790 148 A HN 0.936 nan 8.150 nan 0.000 0.478 149 S N -0.253 115.410 115.700 -0.063 0.000 2.572 149 S HA 0.338 4.808 4.470 0.001 0.000 0.228 149 S C 0.440 175.036 174.600 -0.005 0.000 0.963 149 S CA -0.296 57.880 58.200 -0.039 0.000 0.939 149 S CB -1.188 61.999 63.200 -0.022 0.000 0.804 149 S HN 0.535 nan 8.310 nan 0.000 0.480 150 L N -0.557 120.675 121.223 0.015 0.000 2.529 150 L HA 0.298 4.639 4.340 0.001 0.000 0.287 150 L C 0.835 177.712 176.870 0.013 0.000 1.241 150 L CA 0.256 55.116 54.840 0.033 0.000 0.857 150 L CB -0.098 41.994 42.059 0.054 0.000 1.113 150 L HN 0.115 nan 8.230 nan 0.000 0.504 151 L N -0.102 121.134 121.223 0.021 0.000 2.609 151 L HA 0.180 4.521 4.340 0.001 0.000 0.230 151 L C 0.831 177.705 176.870 0.007 0.000 1.087 151 L CA -0.043 54.803 54.840 0.011 0.000 0.874 151 L CB -0.055 42.014 42.059 0.017 0.000 1.114 151 L HN 0.833 nan 8.230 nan 0.000 0.488 152 T N 1.844 116.407 114.554 0.016 0.000 2.822 152 T HA 0.057 4.407 4.350 0.001 0.000 0.288 152 T C 0.565 175.232 174.700 -0.055 0.000 0.991 152 T CA 0.167 62.267 62.100 -0.001 0.000 1.176 152 T CB 0.219 69.088 68.868 0.002 0.000 0.951 152 T HN 0.337 nan 8.240 nan 0.000 0.526 153 S N 1.840 117.508 115.700 -0.054 0.000 2.608 153 S HA 0.784 5.254 4.470 0.001 0.000 0.291 153 S C -0.450 174.090 174.600 -0.100 0.000 1.146 153 S CA -1.056 57.106 58.200 -0.064 0.000 1.043 153 S CB 1.921 65.106 63.200 -0.025 0.000 1.037 153 S HN 0.877 nan 8.310 nan 0.000 0.520 154 A N 1.814 124.576 122.820 -0.096 0.000 2.522 154 A HA 0.598 4.919 4.320 0.001 0.000 0.285 154 A C -0.446 177.193 177.584 0.092 0.000 1.198 154 A CA -0.755 51.228 52.037 -0.090 0.000 0.742 154 A CB 0.631 19.413 19.000 -0.363 0.000 1.176 154 A HN 0.830 nan 8.150 nan 0.000 0.444 155 K N 2.599 123.086 120.400 0.145 0.000 2.213 155 K HA 0.331 4.651 4.320 0.001 0.000 0.270 155 K C -0.199 176.512 176.600 0.184 0.000 1.002 155 K CA -0.513 55.864 56.287 0.149 0.000 0.868 155 K CB 0.845 33.386 32.500 0.070 0.000 1.093 155 K HN 0.648 nan 8.250 nan 0.000 0.454 156 K N 3.381 123.857 120.400 0.127 0.000 2.368 156 K HA -0.016 4.305 4.320 0.001 0.000 0.282 156 K C -0.853 175.718 176.600 -0.048 0.000 1.035 156 K CA 0.134 56.371 56.287 -0.084 0.000 0.973 156 K CB 0.708 33.102 32.500 -0.176 0.000 0.957 156 K HN 0.615 nan 8.250 nan 0.000 0.474 157 Q N 3.644 123.408 119.800 -0.060 0.000 2.589 157 Q HA 0.244 4.584 4.340 0.001 0.000 0.245 157 Q C -0.206 175.788 176.000 -0.011 0.000 0.931 157 Q CA 0.141 55.934 55.803 -0.016 0.000 0.730 157 Q CB 1.140 29.886 28.738 0.012 0.000 1.315 157 Q HN 1.018 nan 8.270 nan 0.000 0.469 158 G N 3.553 112.334 108.800 -0.031 0.000 2.531 158 G HA2 -0.341 3.620 3.960 0.001 0.000 0.274 158 G HA3 -0.341 3.620 3.960 0.001 0.000 0.274 158 G C -0.044 174.810 174.900 -0.076 0.000 1.159 158 G CA 0.363 45.449 45.100 -0.024 0.000 0.969 158 G HN 0.809 nan 8.290 nan 0.000 0.554 159 D N 0.518 120.877 120.400 -0.068 0.000 2.491 159 D HA 0.273 4.914 4.640 0.001 0.000 0.228 159 D C 0.449 176.536 176.300 -0.355 0.000 1.183 159 D CA 0.144 54.027 54.000 -0.195 0.000 0.827 159 D CB -0.376 40.316 40.800 -0.180 0.000 0.989 159 D HN 0.640 nan 8.370 nan 0.000 0.494 160 H N -0.609 118.368 119.070 -0.155 0.000 2.865 160 H HA 0.301 4.857 4.556 0.001 0.000 0.372 160 H C -1.116 174.106 175.328 -0.178 0.000 1.173 160 H CA -0.616 55.366 56.048 -0.111 0.000 1.147 160 H CB 1.582 31.325 29.762 -0.031 0.000 1.805 160 H HN -0.010 nan 8.280 nan 0.000 0.553 161 Y N 1.068 121.436 120.300 0.113 0.000 2.377 161 Y HA 0.239 4.790 4.550 0.001 0.000 0.339 161 Y C 0.179 176.096 175.900 0.028 0.000 1.011 161 Y CA -0.869 57.252 58.100 0.035 0.000 1.093 161 Y CB 1.465 39.916 38.460 -0.014 0.000 1.201 161 Y HN 0.316 nan 8.280 nan 0.000 0.455 162 I N 5.251 125.926 120.570 0.175 0.000 2.328 162 I HA 0.193 4.363 4.170 0.001 0.000 0.287 162 I C -0.730 175.409 176.117 0.036 0.000 1.012 162 I CA -0.795 60.554 61.300 0.081 0.000 1.195 162 I CB 0.538 38.569 38.000 0.050 0.000 1.350 162 I HN 0.402 nan 8.210 nan 0.000 0.464 163 L N 7.557 128.770 121.223 -0.018 0.000 2.312 163 L HA 0.455 4.796 4.340 0.001 0.000 0.281 163 L C 0.225 177.089 176.870 -0.009 0.000 1.070 163 L CA 0.103 54.874 54.840 -0.116 0.000 0.805 163 L CB 0.501 42.324 42.059 -0.394 0.000 1.174 163 L HN 0.462 nan 8.230 nan 0.000 0.434 164 N N 1.838 120.537 118.700 -0.001 0.000 2.397 164 N HA 0.768 5.508 4.740 0.001 0.000 0.291 164 N C -0.371 175.191 175.510 0.088 0.000 1.065 164 N CA -0.024 53.067 53.050 0.069 0.000 0.884 164 N CB 2.535 41.042 38.487 0.034 0.000 1.551 164 N HN 0.759 nan 8.380 nan 0.000 0.487 165 G N 0.305 109.196 108.800 0.152 0.000 2.350 165 G HA2 0.261 4.221 3.960 0.001 0.000 0.282 165 G HA3 0.261 4.221 3.960 0.001 0.000 0.282 165 G C -1.741 173.265 174.900 0.177 0.000 1.314 165 G CA -0.270 44.913 45.100 0.138 0.000 0.915 165 G HN 0.820 nan 8.290 nan 0.000 0.499 166 S N -0.728 115.052 115.700 0.135 0.000 2.550 166 S HA 0.834 5.304 4.470 0.001 0.000 0.270 166 S C -1.399 173.256 174.600 0.091 0.000 1.145 166 S CA -0.905 57.328 58.200 0.055 0.000 0.852 166 S CB 2.689 65.874 63.200 -0.026 0.000 1.119 166 S HN 0.721 nan 8.310 nan 0.000 0.465 167 K N 0.739 121.176 120.400 0.062 0.000 2.267 167 K HA 0.901 5.222 4.320 0.001 0.000 0.246 167 K C -0.463 176.181 176.600 0.072 0.000 0.954 167 K CA -0.657 55.700 56.287 0.116 0.000 0.824 167 K CB 2.012 34.619 32.500 0.179 0.000 1.167 167 K HN 0.961 nan 8.250 nan 0.000 0.431 168 A N 0.666 123.563 122.820 0.127 0.000 2.380 168 A HA 0.746 5.067 4.320 0.001 0.000 0.315 168 A C -0.702 177.031 177.584 0.248 0.000 1.101 168 A CA -0.631 51.434 52.037 0.047 0.000 0.771 168 A CB 0.196 19.170 19.000 -0.044 0.000 1.287 168 A HN 0.703 nan 8.150 nan 0.000 0.436 169 F N -0.717 119.279 119.950 0.077 0.000 3.034 169 F HA -0.178 4.349 4.527 0.001 0.000 0.286 169 F C 0.434 176.313 175.800 0.131 0.000 0.804 169 F CA 0.004 58.056 58.000 0.088 0.000 1.161 169 F CB -1.524 37.520 39.000 0.075 0.000 1.317 169 F HN 0.409 nan 8.300 nan 0.000 0.453 170 I N 1.006 121.741 120.570 0.275 0.000 2.578 170 I HA -0.021 4.149 4.170 0.001 0.000 0.286 170 I C 0.990 177.248 176.117 0.235 0.000 1.126 170 I CA 0.288 61.755 61.300 0.280 0.000 1.380 170 I CB -0.043 38.128 38.000 0.286 0.000 1.408 170 I HN 0.009 nan 8.210 nan 0.000 0.532 171 S N 5.314 121.183 115.700 0.282 0.000 2.488 171 S HA 0.378 4.849 4.470 0.001 0.000 0.278 171 S C 1.273 175.956 174.600 0.139 0.000 1.259 171 S CA 0.336 58.684 58.200 0.247 0.000 1.061 171 S CB 0.845 64.284 63.200 0.397 0.000 0.910 171 S HN 1.041 nan 8.310 nan 0.000 0.491 172 G N 2.152 110.847 108.800 -0.175 0.000 2.199 172 G HA2 -0.194 3.767 3.960 0.001 0.000 0.254 172 G HA3 -0.194 3.767 3.960 0.001 0.000 0.254 172 G C 0.277 174.963 174.900 -0.357 0.000 0.982 172 G CA -0.182 44.616 45.100 -0.502 0.000 0.632 172 G HN 1.230 nan 8.290 nan 0.000 0.529 173 A N -0.171 122.574 122.820 -0.124 0.000 2.565 173 A HA 0.583 4.903 4.320 0.001 0.000 0.237 173 A C 2.163 179.446 177.584 -0.502 0.000 1.053 173 A CA 2.379 54.382 52.037 -0.057 0.000 0.755 173 A CB -0.133 18.933 19.000 0.110 0.000 0.980 173 A HN 2.463 nan 8.150 nan 0.000 0.506 174 G N 1.157 109.364 108.800 -0.989 0.000 2.358 174 G HA2 -0.237 3.723 3.960 0.001 0.000 0.224 174 G HA3 -0.237 3.723 3.960 0.001 0.000 0.224 174 G C 0.822 175.415 174.900 -0.512 0.000 1.073 174 G CA 0.631 45.058 45.100 -1.122 0.000 0.635 174 G HN 0.664 nan 8.290 nan 0.000 0.509 175 E N 0.882 120.821 120.200 -0.435 0.000 2.216 175 E HA 0.205 4.556 4.350 0.001 0.000 0.192 175 E C 1.295 177.842 176.600 -0.090 0.000 0.973 175 E CA 0.594 56.806 56.400 -0.313 0.000 0.851 175 E CB 0.025 29.322 29.700 -0.673 0.000 0.804 175 E HN 0.433 nan 8.360 nan 0.000 0.477 176 S N 1.766 117.396 115.700 -0.116 0.000 2.572 176 S HA 0.020 4.490 4.470 0.001 0.000 0.279 176 S C 0.725 175.345 174.600 0.033 0.000 1.341 176 S CA -0.052 58.125 58.200 -0.039 0.000 1.043 176 S CB 0.697 63.679 63.200 -0.363 0.000 0.887 176 S HN 0.142 nan 8.310 nan 0.000 0.516 177 D N 0.371 120.830 120.400 0.099 0.000 2.379 177 D HA 0.128 4.769 4.640 0.001 0.000 0.218 177 D C -0.027 176.367 176.300 0.156 0.000 1.006 177 D CA 0.642 54.754 54.000 0.186 0.000 0.893 177 D CB 0.381 41.292 40.800 0.185 0.000 1.019 177 D HN 0.271 nan 8.370 nan 0.000 0.503 178 I N 1.478 122.032 120.570 -0.026 0.000 2.389 178 I HA 0.215 4.386 4.170 0.001 0.000 0.288 178 I C -0.969 174.997 176.117 -0.251 0.000 0.999 178 I CA -0.656 60.609 61.300 -0.059 0.000 1.129 178 I CB 0.844 38.791 38.000 -0.088 0.000 1.288 178 I HN -0.161 nan 8.210 nan 0.000 0.444 179 Y N 5.015 125.351 120.300 0.059 0.000 2.328 179 Y HA 0.392 4.942 4.550 0.001 0.000 0.336 179 Y C 0.267 176.168 175.900 0.002 0.000 0.960 179 Y CA -0.891 57.263 58.100 0.091 0.000 1.134 179 Y CB 1.852 40.421 38.460 0.182 0.000 1.166 179 Y HN 0.180 nan 8.280 nan 0.000 0.464 180 V N 5.606 125.557 119.914 0.061 0.000 2.353 180 V HA 0.265 4.386 4.120 0.001 0.000 0.264 180 V C -0.257 175.792 176.094 -0.076 0.000 1.049 180 V CA -0.662 61.608 62.300 -0.050 0.000 0.896 180 V CB 0.353 32.127 31.823 -0.082 0.000 1.025 180 V HN 0.510 nan 8.190 nan 0.000 0.475 181 V N 6.483 126.358 119.914 -0.064 0.000 2.398 181 V HA 0.453 4.573 4.120 0.001 0.000 0.286 181 V C 0.108 176.107 176.094 -0.158 0.000 1.026 181 V CA -0.668 61.583 62.300 -0.081 0.000 0.868 181 V CB 1.585 33.362 31.823 -0.076 0.000 0.982 181 V HN 0.743 nan 8.190 nan 0.000 0.443 182 M N 5.049 124.559 119.600 -0.149 0.000 2.084 182 M HA 0.446 4.927 4.480 0.001 0.000 0.351 182 M C -0.439 175.796 176.300 -0.108 0.000 1.240 182 M CA 0.446 55.671 55.300 -0.126 0.000 1.083 182 M CB 0.442 32.992 32.600 -0.084 0.000 1.593 182 M HN 0.779 nan 8.290 nan 0.000 0.463 183 C N 1.876 121.087 119.300 -0.149 0.000 2.913 183 C HA 0.672 5.133 4.460 0.001 0.000 0.322 183 C C 0.043 174.954 174.990 -0.131 0.000 1.292 183 C CA -1.281 57.639 59.018 -0.163 0.000 1.649 183 C CB 2.309 29.886 27.740 -0.271 0.000 2.139 183 C HN 0.789 nan 8.230 nan 0.000 0.475 184 R N 0.701 121.136 120.500 -0.108 0.000 2.198 184 R HA 0.392 4.733 4.340 0.001 0.000 0.339 184 R C 0.871 177.119 176.300 -0.087 0.000 1.020 184 R CA 0.274 56.326 56.100 -0.080 0.000 0.864 184 R CB 0.681 30.951 30.300 -0.050 0.000 1.105 184 R HN 1.040 nan 8.270 nan 0.000 0.463 185 T N -0.120 114.383 114.554 -0.085 0.000 3.015 185 T HA 0.262 4.613 4.350 0.001 0.000 0.250 185 T C 0.925 175.626 174.700 0.000 0.000 1.057 185 T CA 0.284 62.355 62.100 -0.048 0.000 1.066 185 T CB 0.783 69.611 68.868 -0.067 0.000 0.959 185 T HN 0.528 nan 8.240 nan 0.000 0.488 186 G N 0.688 109.480 108.800 -0.013 0.000 3.356 186 G HA2 0.646 4.607 3.960 0.001 0.000 0.178 186 G HA3 0.646 4.607 3.960 0.001 0.000 0.178 186 G C 0.314 175.207 174.900 -0.012 0.000 1.175 186 G CA -0.232 44.865 45.100 -0.004 0.000 0.840 186 G HN 0.485 nan 8.290 nan 0.000 0.658 187 G N 0.103 108.894 108.800 -0.015 0.000 2.535 187 G HA2 0.576 4.537 3.960 0.001 0.000 0.282 187 G HA3 0.576 4.537 3.960 0.001 0.000 0.282 187 G C -2.154 172.727 174.900 -0.031 0.000 1.350 187 G CA -0.737 44.351 45.100 -0.019 0.000 1.039 187 G HN 0.513 nan 8.290 nan 0.000 0.509 188 P HA 0.400 nan 4.420 nan 0.000 0.272 188 P C 0.543 177.801 177.300 -0.069 0.000 1.240 188 P CA 1.061 64.133 63.100 -0.047 0.000 0.791 188 P CB 0.736 32.413 31.700 -0.038 0.000 0.978 189 G N 1.794 110.536 108.800 -0.097 0.000 2.760 189 G HA2 -0.164 3.796 3.960 0.001 0.000 0.246 189 G HA3 -0.164 3.796 3.960 0.001 0.000 0.246 189 G C -2.165 172.611 174.900 -0.207 0.000 1.359 189 G CA -0.265 44.744 45.100 -0.151 0.000 0.861 189 G HN 0.298 nan 8.290 nan 0.000 0.541 190 P HA -0.034 nan 4.420 nan 0.000 0.215 190 P C 1.753 178.986 177.300 -0.110 0.000 1.153 190 P CA 1.952 64.818 63.100 -0.391 0.000 0.853 190 P CB -0.057 31.372 31.700 -0.452 0.000 0.788 191 K N -1.100 119.255 120.400 -0.076 0.000 2.360 191 K HA 0.001 4.322 4.320 0.001 0.000 0.201 191 K C 1.905 178.492 176.600 -0.022 0.000 1.046 191 K CA 1.244 57.516 56.287 -0.026 0.000 0.945 191 K CB -0.672 31.814 32.500 -0.023 0.000 0.750 191 K HN 0.189 nan 8.250 nan 0.000 0.464 192 G N 0.589 109.366 108.800 -0.039 0.000 3.284 192 G HA2 0.168 4.129 3.960 0.001 0.000 0.236 192 G HA3 0.168 4.129 3.960 0.001 0.000 0.236 192 G C 0.231 175.110 174.900 -0.035 0.000 1.158 192 G CA -0.333 44.748 45.100 -0.032 0.000 0.774 192 G HN 0.031 nan 8.290 nan 0.000 0.545 193 I N 0.951 121.508 120.570 -0.022 0.000 2.437 193 I HA 0.397 4.567 4.170 0.001 0.000 0.298 193 I C -0.153 175.944 176.117 -0.034 0.000 0.984 193 I CA -0.308 60.983 61.300 -0.015 0.000 1.214 193 I CB 2.017 40.051 38.000 0.057 0.000 1.365 193 I HN -0.113 nan 8.210 nan 0.000 0.469 194 S N 3.602 119.248 115.700 -0.089 0.000 2.599 194 S HA 0.422 4.893 4.470 0.001 0.000 0.294 194 S C -1.203 173.306 174.600 -0.151 0.000 1.094 194 S CA -0.554 57.572 58.200 -0.124 0.000 0.931 194 S CB 2.141 65.232 63.200 -0.181 0.000 1.093 194 S HN 0.723 nan 8.310 nan 0.000 0.488 195 C N 3.191 122.403 119.300 -0.147 0.000 2.303 195 C HA 0.792 5.252 4.460 0.001 0.000 0.326 195 C C -0.875 174.026 174.990 -0.149 0.000 1.285 195 C CA -0.531 58.395 59.018 -0.153 0.000 1.675 195 C CB -1.838 25.814 27.740 -0.146 0.000 2.289 195 C HN 0.736 nan 8.230 nan 0.000 0.512 196 I N 6.142 126.614 120.570 -0.163 0.000 2.569 196 I HA 0.342 4.513 4.170 0.001 0.000 0.290 196 I C -0.493 175.557 176.117 -0.112 0.000 1.088 196 I CA -0.704 60.513 61.300 -0.139 0.000 1.047 196 I CB 2.075 39.951 38.000 -0.206 0.000 1.237 196 I HN 0.254 nan 8.210 nan 0.000 0.421 197 V N 6.510 126.362 119.914 -0.103 0.000 2.461 197 V HA 0.295 4.416 4.120 0.001 0.000 0.275 197 V C -0.005 176.065 176.094 -0.040 0.000 1.047 197 V CA -0.378 61.830 62.300 -0.153 0.000 0.955 197 V CB 1.549 33.106 31.823 -0.443 0.000 0.988 197 V HN 0.400 nan 8.190 nan 0.000 0.471 198 V N 5.078 125.028 119.914 0.059 0.000 2.448 198 V HA 0.419 4.540 4.120 0.001 0.000 0.295 198 V C -0.049 176.199 176.094 0.256 0.000 1.025 198 V CA -0.808 61.586 62.300 0.157 0.000 0.859 198 V CB 1.792 33.739 31.823 0.206 0.000 0.988 198 V HN 0.891 nan 8.190 nan 0.000 0.431 199 E N 2.669 123.007 120.200 0.231 0.000 2.231 199 E HA 0.335 4.686 4.350 0.001 0.000 0.277 199 E C -0.369 176.407 176.600 0.292 0.000 0.999 199 E CA -0.780 55.785 56.400 0.275 0.000 0.827 199 E CB 1.867 31.713 29.700 0.243 0.000 1.101 199 E HN 0.513 nan 8.360 nan 0.000 0.393 200 K N 0.638 121.260 120.400 0.370 0.000 2.436 200 K HA 0.065 4.386 4.320 0.001 0.000 0.275 200 K C 0.694 177.425 176.600 0.219 0.000 0.999 200 K CA 1.140 57.637 56.287 0.350 0.000 0.980 200 K CB 0.211 32.952 32.500 0.402 0.000 0.919 200 K HN 0.747 nan 8.250 nan 0.000 0.484 201 G N 2.219 111.120 108.800 0.168 0.000 2.213 201 G HA2 -0.219 3.742 3.960 0.001 0.000 0.226 201 G HA3 -0.219 3.742 3.960 0.001 0.000 0.226 201 G C 0.019 174.969 174.900 0.083 0.000 0.992 201 G CA 0.141 45.312 45.100 0.117 0.000 0.632 201 G HN 0.655 nan 8.290 nan 0.000 0.511 202 T N 3.744 118.349 114.554 0.086 0.000 2.853 202 T HA 0.455 4.806 4.350 0.001 0.000 0.298 202 T C -1.996 172.720 174.700 0.026 0.000 0.978 202 T CA -0.193 61.949 62.100 0.069 0.000 1.152 202 T CB 1.360 70.285 68.868 0.094 0.000 0.914 202 T HN 0.134 nan 8.240 nan 0.000 0.539 203 P HA 0.259 nan 4.420 nan 0.000 0.265 203 P C 1.046 178.341 177.300 -0.010 0.000 1.193 203 P CA 0.682 63.779 63.100 -0.004 0.000 0.765 203 P CB 0.377 32.073 31.700 -0.006 0.000 0.823 204 G N 1.523 110.302 108.800 -0.036 0.000 2.194 204 G HA2 -0.214 3.746 3.960 0.001 0.000 0.236 204 G HA3 -0.214 3.746 3.960 0.001 0.000 0.236 204 G C -0.371 174.478 174.900 -0.085 0.000 0.987 204 G CA -0.206 44.873 45.100 -0.035 0.000 0.635 204 G HN 0.590 nan 8.290 nan 0.000 0.520 205 L N 2.590 123.724 121.223 -0.149 0.000 2.282 205 L HA 0.826 5.167 4.340 0.001 0.000 0.288 205 L C 0.313 176.852 176.870 -0.551 0.000 1.033 205 L CA 0.059 54.678 54.840 -0.368 0.000 0.807 205 L CB 1.623 43.496 42.059 -0.309 0.000 1.209 205 L HN 0.742 nan 8.230 nan 0.000 0.423 206 S N 3.129 118.370 115.700 -0.764 0.000 2.697 206 S HA 0.792 5.262 4.470 0.001 0.000 0.289 206 S C -0.877 173.101 174.600 -1.036 0.000 1.149 206 S CA -0.736 57.026 58.200 -0.731 0.000 0.850 206 S CB 1.262 64.254 63.200 -0.346 0.000 1.151 206 S HN 0.347 nan 8.310 nan 0.000 0.491 207 F N -0.075 119.769 119.950 -0.176 0.000 2.563 207 F HA 0.752 5.280 4.527 0.001 0.000 0.316 207 F C 1.055 176.780 175.800 -0.125 0.000 1.076 207 F CA -0.580 57.322 58.000 -0.164 0.000 0.921 207 F CB 1.864 40.786 39.000 -0.130 0.000 1.209 207 F HN 0.984 nan 8.300 nan 0.000 0.462 208 G N 0.532 109.370 108.800 0.064 0.000 2.535 208 G HA2 0.388 4.348 3.960 0.001 0.000 0.282 208 G HA3 0.388 4.348 3.960 0.001 0.000 0.282 208 G C -0.776 174.131 174.900 0.011 0.000 1.350 208 G CA -0.941 44.159 45.100 0.000 0.000 1.039 208 G HN 0.744 nan 8.290 nan 0.000 0.509 209 K N -0.606 119.782 120.400 -0.019 0.000 2.230 209 K HA 0.201 4.521 4.320 0.001 0.000 0.253 209 K C 0.015 176.597 176.600 -0.030 0.000 1.008 209 K CA -0.367 55.907 56.287 -0.022 0.000 0.910 209 K CB 0.802 33.285 32.500 -0.029 0.000 0.994 209 K HN 0.312 nan 8.250 nan 0.000 0.495 210 K N 2.101 122.480 120.400 -0.035 0.000 2.338 210 K HA 0.001 4.322 4.320 0.001 0.000 0.290 210 K C -0.547 176.036 176.600 -0.028 0.000 1.069 210 K CA -0.245 56.017 56.287 -0.042 0.000 0.941 210 K CB 0.543 33.012 32.500 -0.052 0.000 1.023 210 K HN 0.489 nan 8.250 nan 0.000 0.477 211 E N 3.592 123.778 120.200 -0.023 0.000 2.384 211 E HA 0.029 4.379 4.350 0.001 0.000 0.266 211 E C -0.381 176.226 176.600 0.012 0.000 1.012 211 E CA 0.091 56.483 56.400 -0.012 0.000 0.901 211 E CB 0.748 30.442 29.700 -0.009 0.000 0.967 211 E HN 0.336 nan 8.360 nan 0.000 0.435 212 K N 2.834 123.242 120.400 0.013 0.000 2.201 212 K HA 0.318 4.638 4.320 0.001 0.000 0.278 212 K C 0.067 176.691 176.600 0.040 0.000 1.027 212 K CA -0.216 56.084 56.287 0.023 0.000 0.909 212 K CB 1.169 33.677 32.500 0.013 0.000 1.062 212 K HN 0.371 nan 8.250 nan 0.000 0.465 213 K N 0.487 120.919 120.400 0.053 0.000 2.409 213 K HA 0.324 4.644 4.320 0.001 0.000 0.252 213 K C 1.066 177.697 176.600 0.052 0.000 1.036 213 K CA -0.894 55.431 56.287 0.063 0.000 0.871 213 K CB 1.428 33.986 32.500 0.097 0.000 1.374 213 K HN -0.017 nan 8.250 nan 0.000 0.459 214 V N 0.234 120.171 119.914 0.040 0.000 2.379 214 V HA -0.017 4.103 4.120 0.001 0.000 0.245 214 V C 0.909 177.035 176.094 0.054 0.000 1.044 214 V CA 2.012 64.329 62.300 0.029 0.000 1.036 214 V CB -0.130 31.698 31.823 0.007 0.000 0.664 214 V HN 0.914 nan 8.190 nan 0.000 0.453 215 G N -4.495 104.358 108.800 0.088 0.000 2.911 215 G HA2 0.436 4.397 3.960 0.001 0.000 0.299 215 G HA3 0.436 4.397 3.960 0.001 0.000 0.299 215 G C -1.380 173.712 174.900 0.320 0.000 1.283 215 G CA -0.317 44.885 45.100 0.171 0.000 0.805 215 G HN -0.020 nan 8.290 nan 0.000 0.548 216 W N 0.327 121.674 121.300 0.079 0.000 5.538 216 W HA -0.148 4.513 4.660 0.001 0.000 0.377 216 W C 1.130 177.696 176.519 0.078 0.000 1.406 216 W CA -0.147 57.259 57.345 0.101 0.000 0.940 216 W CB -1.737 27.790 29.460 0.113 0.000 2.536 216 W HN 0.514 nan 8.180 nan 0.000 1.504 217 N N -0.241 118.598 118.700 0.231 0.000 2.396 217 N HA -0.087 4.654 4.740 0.001 0.000 0.180 217 N C 1.915 177.485 175.510 0.100 0.000 1.028 217 N CA 1.516 54.652 53.050 0.144 0.000 0.893 217 N CB -0.449 38.107 38.487 0.114 0.000 0.967 217 N HN 0.383 nan 8.380 nan 0.000 0.440 218 S N -0.334 115.424 115.700 0.097 0.000 2.603 218 S HA 0.025 4.495 4.470 0.001 0.000 0.229 218 S C 0.598 175.215 174.600 0.028 0.000 0.972 218 S CA 0.128 58.353 58.200 0.042 0.000 0.935 218 S CB -0.015 63.198 63.200 0.021 0.000 0.769 218 S HN 0.225 nan 8.310 nan 0.000 0.536 219 Q N 2.543 122.353 119.800 0.018 0.000 2.322 219 Q HA 0.453 4.794 4.340 0.001 0.000 0.265 219 Q C -2.817 173.108 176.000 -0.124 0.000 0.985 219 Q CA -2.634 53.126 55.803 -0.071 0.000 0.849 219 Q CB 1.993 30.729 28.738 -0.002 0.000 1.274 219 Q HN 0.265 nan 8.270 nan 0.000 0.449 220 P HA 0.080 nan 4.420 nan 0.000 0.280 220 P C -0.850 176.364 177.300 -0.143 0.000 1.244 220 P CA -0.270 62.678 63.100 -0.253 0.000 0.784 220 P CB 1.132 32.583 31.700 -0.415 0.000 0.913 221 T N 4.658 119.189 114.554 -0.038 0.000 2.815 221 T HA 0.489 4.840 4.350 0.001 0.000 0.289 221 T C -0.016 174.688 174.700 0.005 0.000 1.000 221 T CA -0.629 61.497 62.100 0.043 0.000 0.958 221 T CB 0.793 69.739 68.868 0.129 0.000 0.944 221 T HN 0.386 nan 8.240 nan 0.000 0.442 222 R N 1.248 121.759 120.500 0.018 0.000 2.739 222 R HA 0.806 5.146 4.340 0.001 0.000 0.271 222 R C -0.897 175.431 176.300 0.047 0.000 1.010 222 R CA -1.245 54.862 56.100 0.012 0.000 0.897 222 R CB 1.539 31.845 30.300 0.009 0.000 1.236 222 R HN 0.611 nan 8.270 nan 0.000 0.466 223 A N 1.290 124.111 122.820 0.001 0.000 2.351 223 A HA 0.488 4.808 4.320 0.001 0.000 0.257 223 A C -0.207 177.376 177.584 -0.002 0.000 1.087 223 A CA -0.386 51.636 52.037 -0.025 0.000 0.798 223 A CB 0.681 19.632 19.000 -0.082 0.000 1.033 223 A HN 0.343 nan 8.150 nan 0.000 0.488 224 V N 3.406 123.269 119.914 -0.085 0.000 2.378 224 V HA 0.361 4.482 4.120 0.001 0.000 0.288 224 V C -0.315 175.423 176.094 -0.593 0.000 1.016 224 V CA -0.047 62.059 62.300 -0.323 0.000 0.840 224 V CB 0.966 32.643 31.823 -0.242 0.000 0.994 224 V HN 0.688 nan 8.190 nan 0.000 0.431 225 I N 5.080 125.203 120.570 -0.744 0.000 2.441 225 I HA 0.540 4.710 4.170 0.001 0.000 0.295 225 I C -0.996 174.635 176.117 -0.810 0.000 0.994 225 I CA -0.337 60.593 61.300 -0.617 0.000 1.144 225 I CB 1.700 39.492 38.000 -0.346 0.000 1.314 225 I HN 0.409 nan 8.210 nan 0.000 0.445 226 F N 3.666 123.529 119.950 -0.144 0.000 2.449 226 F HA 0.446 4.973 4.527 0.001 0.000 0.342 226 F C 0.045 175.790 175.800 -0.091 0.000 1.127 226 F CA -0.586 57.338 58.000 -0.127 0.000 0.975 226 F CB 1.404 40.345 39.000 -0.098 0.000 1.146 226 F HN 0.367 nan 8.300 nan 0.000 0.444 227 E N 3.221 123.457 120.200 0.061 0.000 2.267 227 E HA 0.160 4.510 4.350 0.001 0.000 0.248 227 E C -1.176 175.441 176.600 0.028 0.000 0.899 227 E CA -0.646 55.769 56.400 0.024 0.000 0.764 227 E CB 1.030 30.716 29.700 -0.024 0.000 1.227 227 E HN 0.541 nan 8.360 nan 0.000 0.421 228 D N 1.185 121.607 120.400 0.036 0.000 2.692 228 D HA -0.201 4.439 4.640 0.001 0.000 0.233 228 D C -0.548 175.768 176.300 0.026 0.000 1.172 228 D CA 0.675 54.688 54.000 0.023 0.000 0.636 228 D CB -1.205 39.598 40.800 0.006 0.000 1.028 228 D HN 0.356 nan 8.370 nan 0.000 0.419 229 C N 1.118 120.452 119.300 0.057 0.000 2.442 229 C HA 0.580 5.041 4.460 0.001 0.000 0.362 229 C C 0.961 175.981 174.990 0.050 0.000 1.242 229 C CA -0.243 58.816 59.018 0.069 0.000 1.741 229 C CB -0.886 26.959 27.740 0.174 0.000 2.378 229 C HN 0.458 nan 8.230 nan 0.000 0.549 230 A N 6.223 129.059 122.820 0.027 0.000 2.354 230 A HA 0.608 4.929 4.320 0.001 0.000 0.281 230 A C -0.345 177.317 177.584 0.130 0.000 1.174 230 A CA -0.156 51.898 52.037 0.027 0.000 0.828 230 A CB 0.306 19.222 19.000 -0.140 0.000 1.099 230 A HN 0.908 nan 8.150 nan 0.000 0.516 231 V N 4.945 125.004 119.914 0.241 0.000 2.588 231 V HA 0.355 4.476 4.120 0.001 0.000 0.304 231 V C -2.508 173.784 176.094 0.330 0.000 1.042 231 V CA -1.960 60.501 62.300 0.268 0.000 0.877 231 V CB 1.961 33.873 31.823 0.147 0.000 0.996 231 V HN 0.741 nan 8.190 nan 0.000 0.425 232 P HA 0.052 nan 4.420 nan 0.000 0.265 232 P C 0.950 178.255 177.300 0.009 0.000 1.193 232 P CA 0.241 63.276 63.100 -0.108 0.000 0.765 232 P CB 0.707 32.380 31.700 -0.045 0.000 0.823 233 V N 3.325 123.161 119.914 -0.129 0.000 2.720 233 V HA -0.240 3.880 4.120 0.001 0.000 0.256 233 V C 2.159 178.288 176.094 0.057 0.000 1.082 233 V CA 2.433 64.703 62.300 -0.050 0.000 1.101 233 V CB -1.367 30.286 31.823 -0.284 0.000 0.693 233 V HN 0.668 nan 8.190 nan 0.000 0.479 234 A N 0.048 122.869 122.820 0.002 0.000 2.216 234 A HA -0.122 4.198 4.320 0.001 0.000 0.214 234 A C 1.780 179.432 177.584 0.114 0.000 1.160 234 A CA 1.360 53.421 52.037 0.040 0.000 0.725 234 A CB -0.509 18.495 19.000 0.007 0.000 0.784 234 A HN 0.580 nan 8.150 nan 0.000 0.472 235 N N -0.539 118.245 118.700 0.141 0.000 2.336 235 N HA 0.036 4.776 4.740 0.001 0.000 0.189 235 N C 0.607 176.182 175.510 0.108 0.000 1.113 235 N CA 0.104 53.256 53.050 0.171 0.000 0.858 235 N CB -0.099 38.481 38.487 0.154 0.000 0.970 235 N HN 0.483 nan 8.380 nan 0.000 0.471 236 R N 1.493 122.064 120.500 0.119 0.000 2.347 236 R HA 0.111 4.452 4.340 0.001 0.000 0.304 236 R C -0.528 175.804 176.300 0.052 0.000 1.072 236 R CA -0.225 55.916 56.100 0.068 0.000 0.980 236 R CB 0.246 30.627 30.300 0.134 0.000 0.986 236 R HN -0.077 nan 8.270 nan 0.000 0.448 237 I N 5.140 125.715 120.570 0.008 0.000 2.337 237 I HA 0.249 4.420 4.170 0.001 0.000 0.291 237 I C 1.182 177.303 176.117 0.007 0.000 1.046 237 I CA 0.783 62.096 61.300 0.022 0.000 1.324 237 I CB -0.013 37.987 38.000 0.000 0.000 1.409 237 I HN 0.989 nan 8.210 nan 0.000 0.494 238 G N 5.693 114.520 108.800 0.046 0.000 2.681 238 G HA2 -0.163 3.797 3.960 0.001 0.000 0.220 238 G HA3 -0.163 3.797 3.960 0.001 0.000 0.220 238 G C -0.326 174.591 174.900 0.027 0.000 1.353 238 G CA -0.595 44.528 45.100 0.038 0.000 0.872 238 G HN 0.592 nan 8.290 nan 0.000 0.557 239 S N 0.292 116.004 115.700 0.020 0.000 2.672 239 S HA 0.507 4.977 4.470 0.001 0.000 0.276 239 S C 0.307 174.916 174.600 0.014 0.000 1.207 239 S CA -0.510 57.706 58.200 0.027 0.000 1.002 239 S CB 1.241 64.457 63.200 0.028 0.000 0.998 239 S HN 0.654 nan 8.310 nan 0.000 0.542 240 E N 0.395 120.615 120.200 0.033 0.000 2.415 240 E HA 0.330 4.680 4.350 0.001 0.000 0.263 240 E C 0.994 177.598 176.600 0.006 0.000 0.995 240 E CA 0.548 56.963 56.400 0.024 0.000 0.915 240 E CB 0.256 29.992 29.700 0.060 0.000 0.951 240 E HN 0.975 nan 8.360 nan 0.000 0.449 241 G N 3.031 111.825 108.800 -0.011 0.000 2.175 241 G HA2 -0.367 3.593 3.960 0.001 0.000 0.244 241 G HA3 -0.367 3.593 3.960 0.001 0.000 0.244 241 G C 0.754 175.653 174.900 -0.001 0.000 0.982 241 G CA 0.532 45.629 45.100 -0.004 0.000 0.641 241 G HN 0.591 nan 8.290 nan 0.000 0.527 242 Q N 0.343 120.129 119.800 -0.022 0.000 2.282 242 Q HA 0.353 4.694 4.340 0.001 0.000 0.206 242 Q C 2.402 178.347 176.000 -0.092 0.000 0.878 242 Q CA 1.158 56.932 55.803 -0.048 0.000 0.944 242 Q CB -0.342 28.358 28.738 -0.064 0.000 1.100 242 Q HN 0.537 nan 8.270 nan 0.000 0.509 243 G N 0.705 109.467 108.800 -0.062 0.000 2.476 243 G HA2 -0.311 3.649 3.960 0.001 0.000 0.218 243 G HA3 -0.311 3.649 3.960 0.001 0.000 0.218 243 G C 1.041 175.921 174.900 -0.034 0.000 1.164 243 G CA 0.598 45.652 45.100 -0.076 0.000 0.768 243 G HN 0.489 nan 8.290 nan 0.000 0.560 244 F N 0.318 120.217 119.950 -0.085 0.000 2.186 244 F HA 0.069 4.597 4.527 0.001 0.000 0.299 244 F C 2.309 178.084 175.800 -0.042 0.000 1.090 244 F CA 0.889 58.861 58.000 -0.047 0.000 1.307 244 F CB 0.032 39.016 39.000 -0.026 0.000 1.019 244 F HN 0.128 nan 8.300 nan 0.000 0.489 245 L N 0.545 121.773 121.223 0.008 0.000 2.083 245 L HA -0.162 4.178 4.340 0.001 0.000 0.209 245 L C 1.989 178.744 176.870 -0.192 0.000 1.083 245 L CA 1.778 56.582 54.840 -0.060 0.000 0.752 245 L CB -0.784 41.260 42.059 -0.026 0.000 0.899 245 L HN 0.209 nan 8.230 nan 0.000 0.433 246 I N -0.556 119.811 120.570 -0.340 0.000 2.252 246 I HA -0.252 3.918 4.170 0.001 0.000 0.245 246 I C 2.579 178.604 176.117 -0.152 0.000 1.102 246 I CA 1.017 62.004 61.300 -0.522 0.000 1.385 246 I CB -0.639 36.951 38.000 -0.684 0.000 1.064 246 I HN 0.350 nan 8.210 nan 0.000 0.414 247 A N 0.904 123.624 122.820 -0.167 0.000 1.883 247 A HA -0.197 4.124 4.320 0.001 0.000 0.217 247 A C 2.414 179.967 177.584 -0.052 0.000 1.186 247 A CA 2.379 54.377 52.037 -0.064 0.000 0.624 247 A CB -1.116 17.753 19.000 -0.218 0.000 0.822 247 A HN 0.360 nan 8.150 nan 0.000 0.444 248 V N -2.893 116.867 119.914 -0.258 0.000 2.453 248 V HA -0.136 3.984 4.120 0.001 0.000 0.247 248 V C 2.259 178.345 176.094 -0.014 0.000 1.048 248 V CA 1.657 63.849 62.300 -0.180 0.000 1.049 248 V CB -0.964 30.707 31.823 -0.253 0.000 0.672 248 V HN 0.386 nan 8.190 nan 0.000 0.457 249 R N 1.558 122.105 120.500 0.078 0.000 2.096 249 R HA -0.011 4.330 4.340 0.001 0.000 0.235 249 R C 2.518 178.963 176.300 0.242 0.000 1.127 249 R CA 1.591 57.831 56.100 0.232 0.000 0.968 249 R CB -1.478 29.106 30.300 0.475 0.000 0.861 249 R HN 0.632 nan 8.270 nan 0.000 0.440 250 G N 0.828 109.838 108.800 0.350 0.000 2.408 250 G HA2 -0.177 3.784 3.960 0.001 0.000 0.217 250 G HA3 -0.177 3.784 3.960 0.001 0.000 0.217 250 G C 1.592 176.498 174.900 0.010 0.000 1.150 250 G CA 0.167 45.454 45.100 0.312 0.000 0.776 250 G HN 0.198 nan 8.290 nan 0.000 0.542 251 L N 0.600 121.814 121.223 -0.015 0.000 2.201 251 L HA -0.043 4.298 4.340 0.001 0.000 0.212 251 L C 2.607 179.413 176.870 -0.107 0.000 1.105 251 L CA 0.398 55.176 54.840 -0.104 0.000 0.775 251 L CB -0.344 41.659 42.059 -0.094 0.000 0.913 251 L HN 0.134 nan 8.230 nan 0.000 0.440 252 N N 0.495 119.139 118.700 -0.093 0.000 2.104 252 N HA -0.147 4.593 4.740 0.001 0.000 0.190 252 N C 1.841 177.252 175.510 -0.164 0.000 1.024 252 N CA 1.702 54.690 53.050 -0.103 0.000 0.853 252 N CB -0.423 38.015 38.487 -0.081 0.000 1.008 252 N HN 0.380 nan 8.380 nan 0.000 0.424 253 G N -0.020 108.627 108.800 -0.256 0.000 2.408 253 G HA2 -0.066 3.895 3.960 0.001 0.000 0.215 253 G HA3 -0.066 3.895 3.960 0.001 0.000 0.215 253 G C 1.596 176.360 174.900 -0.227 0.000 1.156 253 G CA 0.841 45.733 45.100 -0.347 0.000 0.793 253 G HN 0.410 nan 8.290 nan 0.000 0.535 254 G N 0.704 109.402 108.800 -0.169 0.000 2.422 254 G HA2 -0.168 3.793 3.960 0.001 0.000 0.218 254 G HA3 -0.168 3.793 3.960 0.001 0.000 0.218 254 G C 1.932 176.768 174.900 -0.108 0.000 1.146 254 G CA 0.688 45.714 45.100 -0.124 0.000 0.769 254 G HN 0.430 nan 8.290 nan 0.000 0.547 255 R N -0.255 120.182 120.500 -0.105 0.000 2.092 255 R HA 0.127 4.467 4.340 0.001 0.000 0.231 255 R C 2.505 178.772 176.300 -0.055 0.000 1.119 255 R CA 0.814 56.870 56.100 -0.074 0.000 0.970 255 R CB -0.300 29.964 30.300 -0.061 0.000 0.864 255 R HN 0.366 nan 8.270 nan 0.000 0.440 256 I N 1.137 121.664 120.570 -0.072 0.000 2.315 256 I HA -0.250 3.920 4.170 0.001 0.000 0.248 256 I C 1.483 177.589 176.117 -0.019 0.000 1.117 256 I CA 1.033 62.300 61.300 -0.055 0.000 1.404 256 I CB -0.235 37.703 38.000 -0.104 0.000 1.071 256 I HN 0.192 nan 8.210 nan 0.000 0.419 257 N N 0.817 119.509 118.700 -0.014 0.000 2.270 257 N HA -0.104 4.636 4.740 0.001 0.000 0.181 257 N C 1.885 177.391 175.510 -0.007 0.000 1.016 257 N CA 1.053 54.153 53.050 0.082 0.000 0.870 257 N CB -0.152 38.444 38.487 0.183 0.000 0.979 257 N HN 0.384 nan 8.380 nan 0.000 0.431 258 I N 0.831 121.357 120.570 -0.073 0.000 2.315 258 I HA -0.177 3.993 4.170 0.001 0.000 0.248 258 I C 1.935 178.014 176.117 -0.063 0.000 1.117 258 I CA 0.741 61.947 61.300 -0.157 0.000 1.404 258 I CB -0.009 37.885 38.000 -0.176 0.000 1.071 258 I HN 0.026 nan 8.210 nan 0.000 0.419 259 A N -0.327 122.500 122.820 0.010 0.000 1.972 259 A HA -0.173 4.147 4.320 0.001 0.000 0.219 259 A C 2.365 180.009 177.584 0.099 0.000 1.169 259 A CA 1.992 54.075 52.037 0.077 0.000 0.635 259 A CB -0.727 18.312 19.000 0.065 0.000 0.810 259 A HN 0.490 nan 8.150 nan 0.000 0.446 260 S N -0.990 114.759 115.700 0.082 0.000 2.383 260 S HA -0.169 4.302 4.470 0.001 0.000 0.227 260 S C 1.876 176.552 174.600 0.127 0.000 1.026 260 S CA 1.300 59.563 58.200 0.105 0.000 0.981 260 S CB -0.602 62.678 63.200 0.133 0.000 0.818 260 S HN 0.729 nan 8.310 nan 0.000 0.472 261 C N 1.209 120.581 119.300 0.119 0.000 2.440 261 C HA 0.018 4.479 4.460 0.001 0.000 0.278 261 C C 3.026 178.173 174.990 0.263 0.000 1.295 261 C CA 0.562 59.680 59.018 0.167 0.000 1.738 261 C CB -1.343 26.470 27.740 0.122 0.000 1.987 261 C HN 0.522 nan 8.230 nan 0.000 0.492 262 S N 1.027 116.911 115.700 0.307 0.000 2.382 262 S HA -0.066 4.404 4.470 0.001 0.000 0.228 262 S C 1.723 176.412 174.600 0.150 0.000 1.027 262 S CA 1.151 59.520 58.200 0.281 0.000 0.991 262 S CB -0.319 63.055 63.200 0.290 0.000 0.823 262 S HN 0.567 nan 8.310 nan 0.000 0.469 263 L N 0.848 122.149 121.223 0.129 0.000 2.046 263 L HA -0.099 4.241 4.340 0.001 0.000 0.208 263 L C 2.762 179.682 176.870 0.083 0.000 1.077 263 L CA 1.320 56.218 54.840 0.097 0.000 0.747 263 L CB -1.152 40.960 42.059 0.088 0.000 0.896 263 L HN 0.416 nan 8.230 nan 0.000 0.432 264 G N -0.489 108.360 108.800 0.081 0.000 2.418 264 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 264 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 264 G C 1.781 176.653 174.900 -0.046 0.000 1.158 264 G CA 0.790 45.924 45.100 0.056 0.000 0.771 264 G HN 0.464 nan 8.290 nan 0.000 0.545 265 A N 1.141 123.925 122.820 -0.060 0.000 1.902 265 A HA 0.265 4.586 4.320 0.001 0.000 0.217 265 A C 2.798 180.178 177.584 -0.340 0.000 1.181 265 A CA 2.298 54.156 52.037 -0.299 0.000 0.623 265 A CB -0.745 18.271 19.000 0.026 0.000 0.818 265 A HN 0.762 nan 8.150 nan 0.000 0.443 266 A N -1.591 121.167 122.820 -0.104 0.000 1.898 266 A HA -0.167 4.153 4.320 0.001 0.000 0.216 266 A C 2.145 179.686 177.584 -0.071 0.000 1.181 266 A CA 1.609 53.602 52.037 -0.072 0.000 0.620 266 A CB -0.891 18.102 19.000 -0.010 0.000 0.819 266 A HN 0.719 nan 8.150 nan 0.000 0.442 267 H N 0.198 119.205 119.070 -0.106 0.000 2.321 267 H HA -0.071 4.486 4.556 0.001 0.000 0.300 267 H C 2.302 177.572 175.328 -0.096 0.000 1.087 267 H CA 1.764 57.765 56.048 -0.078 0.000 1.319 267 H CB -0.200 29.529 29.762 -0.056 0.000 1.379 267 H HN 0.402 nan 8.280 nan 0.000 0.501 268 A N 0.117 122.909 122.820 -0.046 0.000 1.933 268 A HA -0.136 4.184 4.320 0.001 0.000 0.218 268 A C 2.781 180.309 177.584 -0.093 0.000 1.175 268 A CA 1.717 53.701 52.037 -0.087 0.000 0.628 268 A CB -0.655 18.149 19.000 -0.328 0.000 0.814 268 A HN 0.467 nan 8.150 nan 0.000 0.444 269 S N -0.569 115.021 115.700 -0.183 0.000 2.383 269 S HA -0.105 4.365 4.470 0.001 0.000 0.227 269 S C 1.872 176.480 174.600 0.013 0.000 1.026 269 S CA 1.334 59.527 58.200 -0.012 0.000 0.981 269 S CB -0.358 62.829 63.200 -0.021 0.000 0.818 269 S HN 0.346 nan 8.310 nan 0.000 0.472 270 V N 2.289 122.159 119.914 -0.074 0.000 2.358 270 V HA -0.128 3.992 4.120 0.001 0.000 0.246 270 V C 2.178 178.230 176.094 -0.071 0.000 1.047 270 V CA 1.191 63.439 62.300 -0.086 0.000 1.035 270 V CB -0.545 31.176 31.823 -0.169 0.000 0.658 270 V HN 0.415 nan 8.190 nan 0.000 0.452 271 I N -0.318 120.187 120.570 -0.109 0.000 2.179 271 I HA -0.212 3.959 4.170 0.001 0.000 0.242 271 I C 2.376 178.527 176.117 0.056 0.000 1.088 271 I CA 1.745 63.019 61.300 -0.044 0.000 1.357 271 I CB -1.042 36.946 38.000 -0.021 0.000 1.051 271 I HN 0.278 nan 8.210 nan 0.000 0.409 272 L N 0.060 121.353 121.223 0.117 0.000 2.083 272 L HA -0.223 4.118 4.340 0.001 0.000 0.209 272 L C 2.539 179.549 176.870 0.233 0.000 1.083 272 L CA 1.508 56.477 54.840 0.215 0.000 0.752 272 L CB -0.859 41.375 42.059 0.292 0.000 0.899 272 L HN 0.240 nan 8.230 nan 0.000 0.433 273 T N -1.158 113.517 114.554 0.201 0.000 2.737 273 T HA -0.166 4.185 4.350 0.001 0.000 0.265 273 T C 2.088 176.829 174.700 0.069 0.000 1.038 273 T CA 0.833 63.014 62.100 0.135 0.000 1.144 273 T CB -0.178 68.758 68.868 0.114 0.000 0.866 273 T HN 0.180 nan 8.240 nan 0.000 0.434 274 R N 1.470 121.997 120.500 0.044 0.000 2.080 274 R HA -0.138 4.202 4.340 0.001 0.000 0.236 274 R C 1.726 178.041 176.300 0.024 0.000 1.137 274 R CA 1.868 57.978 56.100 0.018 0.000 0.943 274 R CB -0.806 29.492 30.300 -0.003 0.000 0.846 274 R HN 0.345 nan 8.270 nan 0.000 0.431 275 D N -0.819 119.609 120.400 0.047 0.000 2.117 275 D HA -0.161 4.479 4.640 0.001 0.000 0.197 275 D C 1.888 178.209 176.300 0.035 0.000 0.987 275 D CA 1.353 55.380 54.000 0.045 0.000 0.829 275 D CB -0.536 40.307 40.800 0.072 0.000 0.961 275 D HN 0.442 nan 8.370 nan 0.000 0.460 276 H N 0.685 119.722 119.070 -0.055 0.000 2.319 276 H HA -0.007 4.549 4.556 0.001 0.000 0.299 276 H C 2.162 177.419 175.328 -0.118 0.000 1.092 276 H CA 1.250 57.219 56.048 -0.132 0.000 1.302 276 H CB -0.398 29.146 29.762 -0.363 0.000 1.373 276 H HN 0.039 nan 8.280 nan 0.000 0.497 277 L N -0.233 120.924 121.223 -0.109 0.000 2.131 277 L HA -0.173 4.168 4.340 0.001 0.000 0.210 277 L C 2.007 178.805 176.870 -0.120 0.000 1.092 277 L CA 1.637 56.403 54.840 -0.123 0.000 0.759 277 L CB -0.406 41.633 42.059 -0.032 0.000 0.903 277 L HN 0.435 nan 8.230 nan 0.000 0.435 278 N N -1.187 117.461 118.700 -0.087 0.000 2.354 278 N HA -0.082 4.658 4.740 0.001 0.000 0.179 278 N C 1.686 177.146 175.510 -0.084 0.000 1.021 278 N CA 0.422 53.434 53.050 -0.064 0.000 0.887 278 N CB 0.387 38.854 38.487 -0.033 0.000 0.974 278 N HN 0.059 nan 8.380 nan 0.000 0.437 279 V N 0.378 120.218 119.914 -0.124 0.000 2.492 279 V HA 0.058 4.179 4.120 0.001 0.000 0.241 279 V C 1.090 177.079 176.094 -0.175 0.000 1.041 279 V CA 0.432 62.659 62.300 -0.122 0.000 1.057 279 V CB -0.081 31.688 31.823 -0.090 0.000 0.711 279 V HN 0.203 nan 8.190 nan 0.000 0.468 280 R N 2.457 122.764 120.500 -0.321 0.000 2.442 280 R HA 0.207 4.548 4.340 0.001 0.000 0.291 280 R C -0.516 175.665 176.300 -0.200 0.000 1.069 280 R CA 0.455 56.354 56.100 -0.335 0.000 1.022 280 R CB 0.209 30.116 30.300 -0.656 0.000 0.976 280 R HN 0.430 nan 8.270 nan 0.000 0.443 281 K N 3.367 123.690 120.400 -0.130 0.000 2.259 281 K HA 0.361 4.681 4.320 0.001 0.000 0.252 281 K C -0.503 176.053 176.600 -0.073 0.000 0.936 281 K CA -0.893 55.349 56.287 -0.075 0.000 0.810 281 K CB 1.989 34.456 32.500 -0.055 0.000 1.143 281 K HN 0.379 nan 8.250 nan 0.000 0.427 282 Q N 1.445 121.223 119.800 -0.037 0.000 2.340 282 Q HA 0.308 4.648 4.340 0.001 0.000 0.276 282 Q C -0.703 175.298 176.000 0.002 0.000 1.048 282 Q CA -0.664 55.057 55.803 -0.137 0.000 0.832 282 Q CB 1.672 30.337 28.738 -0.122 0.000 1.373 282 Q HN 0.676 nan 8.270 nan 0.000 0.409 283 F N 0.577 120.521 119.950 -0.010 0.000 3.057 283 F HA -0.272 4.255 4.527 0.001 0.000 0.287 283 F C 1.156 176.948 175.800 -0.013 0.000 0.834 283 F CA 1.066 59.059 58.000 -0.010 0.000 1.147 283 F CB -1.827 37.167 39.000 -0.011 0.000 1.245 283 F HN 0.917 nan 8.300 nan 0.000 0.509 284 G N -1.133 107.706 108.800 0.064 0.000 2.162 284 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 284 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 284 G C -0.042 174.883 174.900 0.042 0.000 0.976 284 G CA 0.581 45.706 45.100 0.042 0.000 0.655 284 G HN 0.472 nan 8.290 nan 0.000 0.533 285 E N -0.523 119.711 120.200 0.058 0.000 2.408 285 E HA 0.454 4.805 4.350 0.001 0.000 0.275 285 E C -2.891 173.722 176.600 0.022 0.000 0.935 285 E CA -1.972 54.451 56.400 0.037 0.000 0.775 285 E CB 1.754 31.483 29.700 0.048 0.000 1.277 285 E HN 0.020 nan 8.360 nan 0.000 0.455 286 P HA 0.144 nan 4.420 nan 0.000 0.269 286 P C 0.972 178.264 177.300 -0.013 0.000 1.215 286 P CA -0.017 63.066 63.100 -0.029 0.000 0.780 286 P CB 0.609 32.288 31.700 -0.034 0.000 0.898 287 L N 1.637 122.836 121.223 -0.040 0.000 2.191 287 L HA -0.208 4.132 4.340 0.001 0.000 0.212 287 L C 2.179 179.049 176.870 0.001 0.000 1.103 287 L CA 1.579 56.416 54.840 -0.005 0.000 0.769 287 L CB -0.817 41.219 42.059 -0.037 0.000 0.908 287 L HN 0.443 nan 8.230 nan 0.000 0.438 288 A N -0.927 121.881 122.820 -0.019 0.000 2.178 288 A HA -0.130 4.191 4.320 0.001 0.000 0.218 288 A C 2.352 179.938 177.584 0.004 0.000 1.157 288 A CA 1.528 53.561 52.037 -0.007 0.000 0.689 288 A CB -0.356 18.635 19.000 -0.015 0.000 0.787 288 A HN 0.377 nan 8.150 nan 0.000 0.465 289 S N 0.682 116.385 115.700 0.005 0.000 2.522 289 S HA 0.009 4.480 4.470 0.001 0.000 0.227 289 S C 0.460 175.058 174.600 -0.003 0.000 0.986 289 S CA -0.139 58.063 58.200 0.004 0.000 0.929 289 S CB -0.177 63.028 63.200 0.008 0.000 0.769 289 S HN 0.610 nan 8.310 nan 0.000 0.529 290 N N 2.240 120.942 118.700 0.002 0.000 2.408 290 N HA 0.094 4.834 4.740 0.001 0.000 0.257 290 N C 0.813 176.311 175.510 -0.021 0.000 1.064 290 N CA -0.061 52.984 53.050 -0.008 0.000 0.952 290 N CB 1.118 39.617 38.487 0.022 0.000 1.093 290 N HN 0.341 nan 8.380 nan 0.000 0.490 291 Q N 2.347 122.100 119.800 -0.078 0.000 2.135 291 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 291 Q C 1.200 177.057 176.000 -0.239 0.000 0.981 291 Q CA 1.608 57.295 55.803 -0.193 0.000 0.856 291 Q CB -0.043 28.490 28.738 -0.342 0.000 0.902 291 Q HN 0.706 nan 8.270 nan 0.000 0.425 292 Y N 0.657 120.824 120.300 -0.221 0.000 2.181 292 Y HA -0.201 4.350 4.550 0.001 0.000 0.288 292 Y C 1.685 177.578 175.900 -0.011 0.000 1.146 292 Y CA 1.554 59.570 58.100 -0.139 0.000 1.164 292 Y CB -0.176 38.227 38.460 -0.094 0.000 0.982 292 Y HN 0.096 nan 8.280 nan 0.000 0.515 293 L N -0.279 120.899 121.223 -0.074 0.000 2.093 293 L HA -0.217 4.123 4.340 0.001 0.000 0.208 293 L C 2.423 179.249 176.870 -0.072 0.000 1.085 293 L CA 1.357 56.135 54.840 -0.103 0.000 0.755 293 L CB -0.664 41.408 42.059 0.023 0.000 0.904 293 L HN 0.284 nan 8.230 nan 0.000 0.435 294 Q N -0.507 119.296 119.800 0.004 0.000 2.050 294 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 294 Q C 2.235 178.342 176.000 0.178 0.000 0.980 294 Q CA 1.521 57.381 55.803 0.094 0.000 0.840 294 Q CB -0.160 28.674 28.738 0.160 0.000 0.898 294 Q HN 0.311 nan 8.270 nan 0.000 0.424 295 F N 0.698 120.565 119.950 -0.137 0.000 2.171 295 F HA -0.160 4.367 4.527 0.001 0.000 0.300 295 F C 2.490 178.174 175.800 -0.193 0.000 1.090 295 F CA 1.189 59.105 58.000 -0.140 0.000 1.293 295 F CB -0.945 37.986 39.000 -0.115 0.000 1.013 295 F HN 0.030 nan 8.300 nan 0.000 0.486 296 T N 0.487 114.959 114.554 -0.137 0.000 2.788 296 T HA -0.172 4.179 4.350 0.001 0.000 0.268 296 T C 2.075 176.714 174.700 -0.101 0.000 1.044 296 T CA 1.148 63.124 62.100 -0.208 0.000 1.139 296 T CB -0.563 68.066 68.868 -0.398 0.000 0.867 296 T HN 0.122 nan 8.240 nan 0.000 0.454 297 L N 1.376 122.556 121.223 -0.071 0.000 2.093 297 L HA 0.129 4.470 4.340 0.001 0.000 0.208 297 L C 2.549 179.390 176.870 -0.048 0.000 1.085 297 L CA 1.675 56.487 54.840 -0.045 0.000 0.755 297 L CB -0.922 41.122 42.059 -0.026 0.000 0.904 297 L HN 0.204 nan 8.230 nan 0.000 0.435 298 A N -0.786 122.003 122.820 -0.053 0.000 1.902 298 A HA -0.210 4.111 4.320 0.001 0.000 0.217 298 A C 1.993 179.533 177.584 -0.073 0.000 1.181 298 A CA 1.864 53.854 52.037 -0.078 0.000 0.623 298 A CB -0.775 18.140 19.000 -0.141 0.000 0.818 298 A HN 0.517 nan 8.150 nan 0.000 0.443 299 D N -0.388 119.971 120.400 -0.068 0.000 2.117 299 D HA -0.131 4.510 4.640 0.001 0.000 0.197 299 D C 2.030 178.307 176.300 -0.038 0.000 0.987 299 D CA 1.430 55.400 54.000 -0.049 0.000 0.829 299 D CB -0.371 40.405 40.800 -0.040 0.000 0.961 299 D HN 0.495 nan 8.370 nan 0.000 0.460 300 M N 0.595 120.169 119.600 -0.045 0.000 2.080 300 M HA -0.154 4.326 4.480 0.001 0.000 0.260 300 M C 2.315 178.593 176.300 -0.037 0.000 1.068 300 M CA 1.664 56.938 55.300 -0.043 0.000 1.109 300 M CB -0.190 32.382 32.600 -0.047 0.000 1.342 300 M HN -0.023 nan 8.290 nan 0.000 0.405 301 A N -0.367 122.428 122.820 -0.041 0.000 1.898 301 A HA -0.136 4.185 4.320 0.001 0.000 0.216 301 A C 2.195 179.771 177.584 -0.014 0.000 1.181 301 A CA 2.139 54.154 52.037 -0.037 0.000 0.620 301 A CB -1.126 17.847 19.000 -0.045 0.000 0.819 301 A HN 0.470 nan 8.150 nan 0.000 0.442 302 T N -0.127 114.419 114.554 -0.015 0.000 2.708 302 T HA -0.122 4.229 4.350 0.001 0.000 0.266 302 T C 2.057 176.782 174.700 0.041 0.000 1.037 302 T CA 1.347 63.450 62.100 0.004 0.000 1.146 302 T CB -0.226 68.637 68.868 -0.010 0.000 0.865 302 T HN 0.425 nan 8.240 nan 0.000 0.435 303 R N 0.574 121.097 120.500 0.037 0.000 2.115 303 R HA 0.058 4.399 4.340 0.001 0.000 0.230 303 R C 2.390 178.741 176.300 0.084 0.000 1.111 303 R CA 0.694 56.835 56.100 0.069 0.000 0.976 303 R CB -0.886 29.413 30.300 -0.001 0.000 0.870 303 R HN 0.309 nan 8.270 nan 0.000 0.445 304 L N 0.895 122.145 121.223 0.046 0.000 2.027 304 L HA -0.111 4.230 4.340 0.001 0.000 0.206 304 L C 2.164 179.088 176.870 0.089 0.000 1.074 304 L CA 1.492 56.366 54.840 0.057 0.000 0.745 304 L CB -0.434 41.641 42.059 0.027 0.000 0.898 304 L HN -0.166 nan 8.230 nan 0.000 0.433 305 V N 0.213 120.170 119.914 0.072 0.000 2.343 305 V HA -0.281 3.840 4.120 0.001 0.000 0.247 305 V C 2.817 178.961 176.094 0.084 0.000 1.051 305 V CA 1.607 63.946 62.300 0.066 0.000 1.036 305 V CB -1.377 30.469 31.823 0.038 0.000 0.654 305 V HN 0.619 nan 8.190 nan 0.000 0.451 306 A N -0.009 122.885 122.820 0.124 0.000 1.902 306 A HA -0.107 4.213 4.320 0.001 0.000 0.217 306 A C 2.425 180.148 177.584 0.233 0.000 1.181 306 A CA 2.069 54.194 52.037 0.147 0.000 0.623 306 A CB -0.767 18.376 19.000 0.238 0.000 0.818 306 A HN 0.565 nan 8.150 nan 0.000 0.443 307 A N -0.333 122.722 122.820 0.392 0.000 1.902 307 A HA -0.152 4.169 4.320 0.001 0.000 0.217 307 A C 2.241 179.943 177.584 0.197 0.000 1.181 307 A CA 1.737 54.018 52.037 0.406 0.000 0.623 307 A CB -0.487 18.662 19.000 0.248 0.000 0.818 307 A HN 0.568 nan 8.150 nan 0.000 0.443 308 R N -0.280 120.297 120.500 0.129 0.000 2.081 308 R HA -0.063 4.277 4.340 0.001 0.000 0.235 308 R C 1.928 178.255 176.300 0.045 0.000 1.131 308 R CA 1.540 57.686 56.100 0.076 0.000 0.960 308 R CB -0.407 29.930 30.300 0.062 0.000 0.856 308 R HN 0.516 nan 8.270 nan 0.000 0.436 309 L N 0.044 121.286 121.223 0.033 0.000 2.046 309 L HA -0.196 4.145 4.340 0.001 0.000 0.208 309 L C 2.655 179.512 176.870 -0.023 0.000 1.077 309 L CA 0.986 55.823 54.840 -0.005 0.000 0.747 309 L CB -0.357 41.688 42.059 -0.023 0.000 0.896 309 L HN 0.296 nan 8.230 nan 0.000 0.432 310 M N -0.718 118.866 119.600 -0.026 0.000 2.117 310 M HA -0.162 4.319 4.480 0.001 0.000 0.262 310 M C 2.382 178.680 176.300 -0.003 0.000 1.065 310 M CA 1.539 56.809 55.300 -0.050 0.000 1.114 310 M CB -0.814 31.741 32.600 -0.076 0.000 1.361 310 M HN 0.109 nan 8.290 nan 0.000 0.408 311 V N 0.002 119.937 119.914 0.035 0.000 2.307 311 V HA -0.237 3.883 4.120 0.001 0.000 0.245 311 V C 2.414 178.504 176.094 -0.006 0.000 1.045 311 V CA 1.601 63.916 62.300 0.025 0.000 1.024 311 V CB -0.654 31.197 31.823 0.047 0.000 0.651 311 V HN 0.445 nan 8.190 nan 0.000 0.449 312 R N 0.184 120.680 120.500 -0.007 0.000 2.115 312 R HA -0.115 4.226 4.340 0.001 0.000 0.230 312 R C 2.293 178.575 176.300 -0.030 0.000 1.111 312 R CA 1.340 57.427 56.100 -0.022 0.000 0.976 312 R CB -0.519 29.771 30.300 -0.017 0.000 0.870 312 R HN 0.628 nan 8.270 nan 0.000 0.445 313 N N 0.955 119.636 118.700 -0.030 0.000 2.142 313 N HA -0.151 4.590 4.740 0.001 0.000 0.186 313 N C 1.711 177.198 175.510 -0.039 0.000 1.023 313 N CA 1.297 54.325 53.050 -0.036 0.000 0.852 313 N CB 0.058 38.519 38.487 -0.044 0.000 0.998 313 N HN 0.180 nan 8.380 nan 0.000 0.424 314 A N 0.972 123.769 122.820 -0.038 0.000 1.930 314 A HA 0.053 4.373 4.320 0.001 0.000 0.217 314 A C 2.396 179.945 177.584 -0.057 0.000 1.175 314 A CA 1.625 53.637 52.037 -0.042 0.000 0.627 314 A CB -0.840 18.139 19.000 -0.035 0.000 0.815 314 A HN 0.489 nan 8.150 nan 0.000 0.443 315 A N -0.506 122.276 122.820 -0.063 0.000 1.902 315 A HA -0.017 4.303 4.320 0.001 0.000 0.217 315 A C 2.216 179.754 177.584 -0.077 0.000 1.181 315 A CA 1.829 53.813 52.037 -0.088 0.000 0.623 315 A CB -0.893 18.054 19.000 -0.088 0.000 0.818 315 A HN 0.388 nan 8.150 nan 0.000 0.443 316 V N -0.236 119.645 119.914 -0.055 0.000 2.358 316 V HA -0.220 3.901 4.120 0.001 0.000 0.246 316 V C 3.037 179.107 176.094 -0.039 0.000 1.047 316 V CA 1.852 64.127 62.300 -0.043 0.000 1.035 316 V CB -1.185 30.619 31.823 -0.033 0.000 0.658 316 V HN 0.614 nan 8.190 nan 0.000 0.452 317 A N -0.244 122.552 122.820 -0.039 0.000 1.902 317 A HA -0.184 4.137 4.320 0.001 0.000 0.217 317 A C 2.153 179.716 177.584 -0.035 0.000 1.181 317 A CA 2.002 54.019 52.037 -0.032 0.000 0.623 317 A CB -0.530 18.452 19.000 -0.030 0.000 0.818 317 A HN 0.444 nan 8.150 nan 0.000 0.443 318 L N 0.547 121.738 121.223 -0.054 0.000 2.056 318 L HA -0.205 4.136 4.340 0.001 0.000 0.207 318 L C 2.779 179.614 176.870 -0.058 0.000 1.078 318 L CA 2.610 57.411 54.840 -0.065 0.000 0.749 318 L CB -0.716 41.276 42.059 -0.112 0.000 0.901 318 L HN 0.689 nan 8.230 nan 0.000 0.433 319 Q N -1.183 118.579 119.800 -0.064 0.000 2.167 319 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 319 Q C 1.427 177.418 176.000 -0.015 0.000 0.970 319 Q CA 1.708 57.484 55.803 -0.044 0.000 0.855 319 Q CB -0.564 28.145 28.738 -0.049 0.000 0.911 319 Q HN 0.613 nan 8.270 nan 0.000 0.438 320 E N 1.052 121.242 120.200 -0.016 0.000 2.489 320 E HA -0.024 4.327 4.350 0.001 0.000 0.193 320 E C -0.608 175.994 176.600 0.003 0.000 1.057 320 E CA 0.078 56.475 56.400 -0.005 0.000 0.866 320 E CB 0.156 29.851 29.700 -0.008 0.000 0.916 320 E HN 0.373 nan 8.360 nan 0.000 0.500 321 E N 1.194 121.396 120.200 0.003 0.000 2.360 321 E HA -0.234 4.116 4.350 0.001 0.000 0.238 321 E C -0.391 176.216 176.600 0.012 0.000 1.186 321 E CA 0.193 56.602 56.400 0.015 0.000 0.719 321 E CB -1.051 28.666 29.700 0.029 0.000 1.236 321 E HN 0.269 nan 8.360 nan 0.000 0.386 322 R N 0.638 121.140 120.500 0.003 0.000 2.679 322 R HA 0.121 4.462 4.340 0.001 0.000 0.269 322 R C 1.320 177.625 176.300 0.007 0.000 1.076 322 R CA -0.402 55.700 56.100 0.003 0.000 1.160 322 R CB 0.430 30.728 30.300 -0.004 0.000 1.054 322 R HN 0.007 nan 8.270 nan 0.000 0.507 323 K N 1.432 121.837 120.400 0.009 0.000 2.362 323 K HA -0.111 4.210 4.320 0.001 0.000 0.200 323 K C 0.897 177.502 176.600 0.009 0.000 1.046 323 K CA 1.199 57.493 56.287 0.012 0.000 0.952 323 K CB -0.078 32.429 32.500 0.012 0.000 0.753 323 K HN 0.608 nan 8.250 nan 0.000 0.466 324 D N -0.678 119.724 120.400 0.002 0.000 2.369 324 D HA 0.097 4.738 4.640 0.001 0.000 0.211 324 D C 1.416 177.712 176.300 -0.005 0.000 1.077 324 D CA 0.257 54.256 54.000 -0.001 0.000 0.842 324 D CB 0.057 40.853 40.800 -0.006 0.000 0.947 324 D HN -0.060 nan 8.370 nan 0.000 0.509 325 A N 0.900 123.717 122.820 -0.005 0.000 1.883 325 A HA -0.130 4.191 4.320 0.001 0.000 0.217 325 A C 2.322 179.898 177.584 -0.013 0.000 1.186 325 A CA 1.676 53.705 52.037 -0.014 0.000 0.624 325 A CB -0.889 18.103 19.000 -0.014 0.000 0.822 325 A HN 0.167 nan 8.150 nan 0.000 0.444 326 V N -0.224 119.688 119.914 -0.002 0.000 2.343 326 V HA -0.261 3.860 4.120 0.001 0.000 0.247 326 V C 3.047 179.141 176.094 0.000 0.000 1.051 326 V CA 2.048 64.349 62.300 0.001 0.000 1.036 326 V CB -1.245 30.587 31.823 0.015 0.000 0.654 326 V HN 0.634 nan 8.190 nan 0.000 0.451 327 A N -0.441 122.381 122.820 0.003 0.000 1.898 327 A HA -0.110 4.211 4.320 0.001 0.000 0.216 327 A C 2.212 179.794 177.584 -0.003 0.000 1.181 327 A CA 1.588 53.627 52.037 0.003 0.000 0.620 327 A CB -0.489 18.513 19.000 0.004 0.000 0.819 327 A HN 0.496 nan 8.150 nan 0.000 0.442 328 L N -0.843 120.374 121.223 -0.010 0.000 2.083 328 L HA -0.235 4.105 4.340 0.001 0.000 0.209 328 L C 2.691 179.552 176.870 -0.015 0.000 1.083 328 L CA 1.155 55.985 54.840 -0.017 0.000 0.752 328 L CB -0.668 41.376 42.059 -0.025 0.000 0.899 328 L HN 0.484 nan 8.230 nan 0.000 0.433 329 C N -0.962 118.327 119.300 -0.020 0.000 2.429 329 C HA -0.137 4.324 4.460 0.001 0.000 0.277 329 C C 3.115 178.101 174.990 -0.007 0.000 1.262 329 C CA 1.100 60.103 59.018 -0.024 0.000 1.733 329 C CB -0.650 27.064 27.740 -0.042 0.000 2.010 329 C HN 0.497 nan 8.230 nan 0.000 0.483 330 S N 0.642 116.342 115.700 -0.001 0.000 2.368 330 S HA -0.121 4.349 4.470 0.001 0.000 0.224 330 S C 1.809 176.427 174.600 0.030 0.000 1.029 330 S CA 1.447 59.654 58.200 0.011 0.000 0.988 330 S CB -0.315 62.893 63.200 0.013 0.000 0.838 330 S HN 0.580 nan 8.310 nan 0.000 0.462 331 M N 1.088 120.704 119.600 0.028 0.000 2.132 331 M HA -0.074 4.407 4.480 0.001 0.000 0.263 331 M C 2.517 178.867 176.300 0.084 0.000 1.065 331 M CA 1.398 56.726 55.300 0.046 0.000 1.122 331 M CB -0.561 32.045 32.600 0.011 0.000 1.365 331 M HN 0.398 nan 8.290 nan 0.000 0.411 332 A N 0.280 123.134 122.820 0.057 0.000 1.902 332 A HA -0.169 4.151 4.320 0.001 0.000 0.217 332 A C 2.259 179.913 177.584 0.117 0.000 1.181 332 A CA 1.564 53.654 52.037 0.087 0.000 0.623 332 A CB -0.570 18.452 19.000 0.038 0.000 0.818 332 A HN 0.290 nan 8.150 nan 0.000 0.443 333 K N -0.328 120.115 120.400 0.071 0.000 2.026 333 K HA -0.138 4.183 4.320 0.001 0.000 0.208 333 K C 1.977 178.625 176.600 0.079 0.000 1.048 333 K CA 1.698 58.022 56.287 0.060 0.000 0.929 333 K CB -0.576 31.937 32.500 0.023 0.000 0.713 333 K HN 0.378 nan 8.250 nan 0.000 0.439 334 L N 0.815 122.089 121.223 0.085 0.000 1.970 334 L HA -0.161 4.180 4.340 0.001 0.000 0.212 334 L C 2.322 179.263 176.870 0.118 0.000 1.071 334 L CA 1.819 56.711 54.840 0.087 0.000 0.751 334 L CB -1.021 41.092 42.059 0.089 0.000 0.889 334 L HN 0.189 nan 8.230 nan 0.000 0.432 335 F N 0.304 120.269 119.950 0.025 0.000 2.075 335 F HA -0.176 4.352 4.527 0.001 0.000 0.297 335 F C 2.341 178.167 175.800 0.044 0.000 1.113 335 F CA 1.989 60.007 58.000 0.030 0.000 1.218 335 F CB -0.745 38.268 39.000 0.022 0.000 0.984 335 F HN 0.187 nan 8.300 nan 0.000 0.472 336 A N -0.291 122.642 122.820 0.187 0.000 1.902 336 A HA -0.214 4.107 4.320 0.001 0.000 0.217 336 A C 2.225 179.831 177.584 0.037 0.000 1.181 336 A CA 2.555 54.650 52.037 0.097 0.000 0.623 336 A CB -1.660 17.437 19.000 0.162 0.000 0.818 336 A HN 0.549 nan 8.150 nan 0.000 0.443 337 T N -2.611 111.983 114.554 0.068 0.000 2.867 337 T HA -0.124 4.226 4.350 0.001 0.000 0.268 337 T C 1.362 176.098 174.700 0.061 0.000 1.057 337 T CA 1.549 63.706 62.100 0.095 0.000 1.136 337 T CB -0.368 68.563 68.868 0.105 0.000 0.874 337 T HN 0.328 nan 8.240 nan 0.000 0.466 338 D N 1.162 121.557 120.400 -0.010 0.000 2.091 338 D HA -0.024 4.617 4.640 0.001 0.000 0.199 338 D C 2.468 178.740 176.300 -0.046 0.000 0.980 338 D CA 0.905 54.894 54.000 -0.017 0.000 0.831 338 D CB -0.194 40.565 40.800 -0.069 0.000 0.987 338 D HN 0.360 nan 8.370 nan 0.000 0.460 339 E N 0.200 120.265 120.200 -0.225 0.000 2.077 339 E HA -0.111 4.240 4.350 0.001 0.000 0.193 339 E C 2.408 178.945 176.600 -0.105 0.000 0.989 339 E CA 0.456 56.701 56.400 -0.258 0.000 0.800 339 E CB -0.543 28.834 29.700 -0.538 0.000 0.746 339 E HN 0.288 nan 8.360 nan 0.000 0.452 340 C N 0.613 119.888 119.300 -0.041 0.000 2.440 340 C HA -0.088 4.372 4.460 0.001 0.000 0.278 340 C C 2.500 177.507 174.990 0.029 0.000 1.295 340 C CA 0.195 59.219 59.018 0.010 0.000 1.738 340 C CB -1.227 26.549 27.740 0.060 0.000 1.987 340 C HN 0.374 nan 8.230 nan 0.000 0.492 341 F N 2.598 122.526 119.950 -0.038 0.000 2.146 341 F HA -0.028 4.500 4.527 0.001 0.000 0.298 341 F C 2.305 178.093 175.800 -0.021 0.000 1.096 341 F CA 1.443 59.425 58.000 -0.030 0.000 1.275 341 F CB -0.606 38.370 39.000 -0.040 0.000 1.008 341 F HN 0.137 nan 8.300 nan 0.000 0.480 342 A N 0.877 123.599 122.820 -0.163 0.000 1.908 342 A HA -0.155 4.165 4.320 0.001 0.000 0.218 342 A C 2.337 179.787 177.584 -0.223 0.000 1.181 342 A CA 2.006 53.909 52.037 -0.223 0.000 0.627 342 A CB -1.257 17.707 19.000 -0.060 0.000 0.818 342 A HN 0.523 nan 8.150 nan 0.000 0.445 343 I N -0.650 119.828 120.570 -0.152 0.000 2.179 343 I HA -0.328 3.843 4.170 0.001 0.000 0.242 343 I C 2.489 178.531 176.117 -0.125 0.000 1.088 343 I CA 1.262 62.496 61.300 -0.110 0.000 1.357 343 I CB -0.450 37.506 38.000 -0.073 0.000 1.051 343 I HN 0.385 nan 8.210 nan 0.000 0.409 344 C N 0.346 119.551 119.300 -0.159 0.000 2.425 344 C HA -0.141 4.320 4.460 0.001 0.000 0.277 344 C C 2.642 177.523 174.990 -0.182 0.000 1.280 344 C CA 1.204 60.148 59.018 -0.123 0.000 1.744 344 C CB -1.485 26.211 27.740 -0.073 0.000 1.989 344 C HN 0.567 nan 8.230 nan 0.000 0.491 345 N N 0.538 119.007 118.700 -0.385 0.000 2.188 345 N HA -0.126 4.615 4.740 0.001 0.000 0.184 345 N C 1.815 177.237 175.510 -0.147 0.000 1.018 345 N CA 1.332 54.177 53.050 -0.343 0.000 0.858 345 N CB -0.253 37.874 38.487 -0.600 0.000 0.989 345 N HN 0.583 nan 8.380 nan 0.000 0.426 346 Q N -0.650 119.076 119.800 -0.123 0.000 2.119 346 Q HA 0.032 4.372 4.340 0.001 0.000 0.201 346 Q C 2.014 178.022 176.000 0.013 0.000 0.972 346 Q CA 1.331 57.111 55.803 -0.039 0.000 0.847 346 Q CB -0.137 28.576 28.738 -0.042 0.000 0.903 346 Q HN 0.476 nan 8.270 nan 0.000 0.433 347 A N 1.032 123.859 122.820 0.011 0.000 1.933 347 A HA -0.175 4.145 4.320 0.001 0.000 0.218 347 A C 2.020 179.696 177.584 0.153 0.000 1.175 347 A CA 0.968 53.063 52.037 0.098 0.000 0.628 347 A CB -0.684 18.363 19.000 0.078 0.000 0.814 347 A HN 0.415 nan 8.150 nan 0.000 0.444 348 L N -0.992 120.255 121.223 0.040 0.000 2.046 348 L HA -0.246 4.095 4.340 0.001 0.000 0.208 348 L C 2.733 179.657 176.870 0.091 0.000 1.077 348 L CA 2.287 57.142 54.840 0.025 0.000 0.747 348 L CB -0.287 41.776 42.059 0.005 0.000 0.896 348 L HN 0.495 nan 8.230 nan 0.000 0.432 349 Q N -0.495 119.351 119.800 0.076 0.000 2.096 349 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 349 Q C 2.047 178.119 176.000 0.119 0.000 0.982 349 Q CA 1.930 57.783 55.803 0.084 0.000 0.850 349 Q CB -0.141 28.641 28.738 0.074 0.000 0.901 349 Q HN 0.408 nan 8.270 nan 0.000 0.422 350 M N -0.737 118.947 119.600 0.140 0.000 2.358 350 M HA -0.124 4.357 4.480 0.001 0.000 0.264 350 M C 1.022 177.387 176.300 0.107 0.000 1.064 350 M CA 1.405 56.787 55.300 0.135 0.000 1.093 350 M CB -0.743 31.927 32.600 0.116 0.000 1.401 350 M HN 0.304 nan 8.290 nan 0.000 0.440 351 H N -0.288 118.759 119.070 -0.037 0.000 2.553 351 H HA 0.344 4.901 4.556 0.001 0.000 0.265 351 H C 1.516 176.848 175.328 0.007 0.000 0.964 351 H CA 0.559 56.472 56.048 -0.226 0.000 1.156 351 H CB -0.131 29.437 29.762 -0.323 0.000 1.411 351 H HN 0.497 nan 8.280 nan 0.000 0.558 352 G N -0.013 108.881 108.800 0.155 0.000 2.552 352 G HA2 -0.357 3.603 3.960 0.001 0.000 0.265 352 G HA3 -0.357 3.603 3.960 0.001 0.000 0.265 352 G C 1.630 176.558 174.900 0.047 0.000 1.234 352 G CA 0.102 45.275 45.100 0.121 0.000 0.944 352 G HN 0.526 nan 8.290 nan 0.000 0.568 353 G N -1.351 107.423 108.800 -0.044 0.000 2.450 353 G HA2 -0.043 3.918 3.960 0.001 0.000 0.220 353 G HA3 -0.043 3.918 3.960 0.001 0.000 0.220 353 G C 1.528 176.280 174.900 -0.245 0.000 1.130 353 G CA 1.944 46.933 45.100 -0.185 0.000 0.760 353 G HN 0.703 nan 8.290 nan 0.000 0.557 354 Y N 0.951 121.140 120.300 -0.185 0.000 2.256 354 Y HA -0.026 4.525 4.550 0.001 0.000 0.288 354 Y C 2.943 178.560 175.900 -0.472 0.000 1.155 354 Y CA 0.698 58.502 58.100 -0.495 0.000 1.203 354 Y CB -0.543 37.389 38.460 -0.879 0.000 0.980 354 Y HN 0.207 nan 8.280 nan 0.000 0.530 355 G N -1.893 106.854 108.800 -0.089 0.000 2.559 355 G HA2 -0.283 3.677 3.960 0.001 0.000 0.216 355 G HA3 -0.283 3.677 3.960 0.001 0.000 0.216 355 G C 1.200 176.125 174.900 0.042 0.000 1.126 355 G CA 0.411 45.471 45.100 -0.065 0.000 0.778 355 G HN 0.470 nan 8.290 nan 0.000 0.543 356 Y N 0.478 120.725 120.300 -0.088 0.000 2.482 356 Y HA 0.439 4.990 4.550 0.001 0.000 0.270 356 Y C 0.931 176.813 175.900 -0.031 0.000 1.152 356 Y CA -0.710 57.358 58.100 -0.053 0.000 1.292 356 Y CB 0.216 38.640 38.460 -0.061 0.000 1.070 356 Y HN -0.088 nan 8.280 nan 0.000 0.528 357 L N 0.977 122.234 121.223 0.057 0.000 2.334 357 L HA 0.212 4.552 4.340 0.001 0.000 0.277 357 L C 1.291 178.207 176.870 0.078 0.000 1.075 357 L CA -0.684 54.196 54.840 0.067 0.000 0.804 357 L CB 1.002 43.155 42.059 0.156 0.000 1.174 357 L HN -0.136 nan 8.230 nan 0.000 0.438 358 K N 0.983 121.391 120.400 0.015 0.000 2.360 358 K HA -0.106 4.215 4.320 0.001 0.000 0.201 358 K C 0.850 177.451 176.600 0.003 0.000 1.046 358 K CA 0.812 57.091 56.287 -0.014 0.000 0.945 358 K CB -0.007 32.470 32.500 -0.039 0.000 0.750 358 K HN 0.564 nan 8.250 nan 0.000 0.464 359 D N -0.359 120.082 120.400 0.068 0.000 2.348 359 D HA -0.084 4.557 4.640 0.001 0.000 0.216 359 D C -0.159 176.040 176.300 -0.169 0.000 0.970 359 D CA 0.699 54.681 54.000 -0.029 0.000 0.889 359 D CB 0.066 40.867 40.800 0.001 0.000 0.912 359 D HN 0.125 nan 8.370 nan 0.000 0.524 360 Y N -0.226 120.047 120.300 -0.044 0.000 2.331 360 Y HA 0.430 4.980 4.550 0.001 0.000 0.338 360 Y C 1.177 176.983 175.900 -0.156 0.000 0.976 360 Y CA -0.946 57.111 58.100 -0.072 0.000 1.137 360 Y CB 1.765 40.194 38.460 -0.051 0.000 1.172 360 Y HN -0.217 nan 8.280 nan 0.000 0.478 361 A N 2.470 125.226 122.820 -0.107 0.000 1.978 361 A HA -0.192 4.128 4.320 0.001 0.000 0.220 361 A C 2.200 179.557 177.584 -0.378 0.000 1.170 361 A CA 2.264 54.126 52.037 -0.292 0.000 0.636 361 A CB -1.148 17.678 19.000 -0.290 0.000 0.810 361 A HN 0.831 nan 8.150 nan 0.000 0.448 362 V N -0.875 118.951 119.914 -0.146 0.000 2.317 362 V HA -0.400 3.720 4.120 0.001 0.000 0.251 362 V C 2.343 178.404 176.094 -0.054 0.000 1.065 362 V CA 2.496 64.771 62.300 -0.042 0.000 1.049 362 V CB -1.674 29.995 31.823 -0.257 0.000 0.651 362 V HN 0.725 nan 8.190 nan 0.000 0.450 363 Q N 1.087 120.832 119.800 -0.091 0.000 2.224 363 Q HA -0.195 4.145 4.340 0.001 0.000 0.203 363 Q C 2.138 178.104 176.000 -0.056 0.000 0.970 363 Q CA 2.121 57.890 55.803 -0.056 0.000 0.865 363 Q CB -0.810 27.887 28.738 -0.069 0.000 0.922 363 Q HN 0.794 nan 8.270 nan 0.000 0.445 364 Q N -1.040 118.677 119.800 -0.140 0.000 2.212 364 Q HA -0.083 4.258 4.340 0.001 0.000 0.199 364 Q C 1.097 177.084 176.000 -0.022 0.000 0.950 364 Q CA 0.695 56.432 55.803 -0.109 0.000 0.863 364 Q CB 0.006 28.636 28.738 -0.181 0.000 0.944 364 Q HN 0.487 nan 8.270 nan 0.000 0.465 365 Y N -0.395 119.929 120.300 0.040 0.000 2.224 365 Y HA -0.202 4.349 4.550 0.001 0.000 0.289 365 Y C 2.252 178.181 175.900 0.050 0.000 1.146 365 Y CA 0.804 58.934 58.100 0.049 0.000 1.182 365 Y CB -0.630 37.849 38.460 0.032 0.000 0.983 365 Y HN -0.023 nan 8.280 nan 0.000 0.524 366 V N 0.061 120.080 119.914 0.177 0.000 2.270 366 V HA -0.284 3.836 4.120 0.001 0.000 0.245 366 V C 2.366 178.600 176.094 0.232 0.000 1.043 366 V CA 1.950 64.343 62.300 0.156 0.000 1.014 366 V CB -0.504 31.361 31.823 0.072 0.000 0.645 366 V HN 0.303 nan 8.190 nan 0.000 0.447 367 R N -0.148 120.438 120.500 0.143 0.000 2.081 367 R HA -0.154 4.186 4.340 0.001 0.000 0.235 367 R C 2.079 178.441 176.300 0.103 0.000 1.131 367 R CA 1.758 57.925 56.100 0.111 0.000 0.960 367 R CB -0.430 29.911 30.300 0.068 0.000 0.856 367 R HN 0.523 nan 8.270 nan 0.000 0.436 368 D N 0.027 120.519 120.400 0.154 0.000 2.103 368 D HA -0.113 4.528 4.640 0.001 0.000 0.199 368 D C 2.035 178.305 176.300 -0.049 0.000 0.978 368 D CA 1.821 55.965 54.000 0.240 0.000 0.829 368 D CB -0.304 40.703 40.800 0.344 0.000 0.981 368 D HN 0.182 nan 8.370 nan 0.000 0.464 369 S N 0.434 116.073 115.700 -0.102 0.000 2.447 369 S HA -0.149 4.322 4.470 0.001 0.000 0.233 369 S C 1.935 176.404 174.600 -0.218 0.000 1.006 369 S CA 0.784 58.763 58.200 -0.369 0.000 0.957 369 S CB -0.031 63.171 63.200 0.004 0.000 0.773 369 S HN -0.010 nan 8.310 nan 0.000 0.507 370 R N 1.496 121.960 120.500 -0.061 0.000 2.091 370 R HA 0.053 4.394 4.340 0.001 0.000 0.238 370 R C 2.106 178.206 176.300 -0.333 0.000 1.136 370 R CA 1.746 57.646 56.100 -0.333 0.000 0.959 370 R CB -1.391 28.724 30.300 -0.309 0.000 0.856 370 R HN 0.349 nan 8.270 nan 0.000 0.437 371 V N 0.811 120.545 119.914 -0.301 0.000 2.970 371 V HA -0.164 3.957 4.120 0.001 0.000 0.260 371 V C 1.368 177.338 176.094 -0.206 0.000 1.100 371 V CA 1.781 63.878 62.300 -0.339 0.000 1.122 371 V CB -0.560 30.916 31.823 -0.578 0.000 0.721 371 V HN 0.541 nan 8.190 nan 0.000 0.483 372 H N -0.788 118.159 119.070 -0.205 0.000 2.518 372 H HA -0.135 4.422 4.556 0.001 0.000 0.289 372 H C 2.099 177.363 175.328 -0.107 0.000 1.051 372 H CA 1.189 57.178 56.048 -0.098 0.000 1.280 372 H CB 0.219 30.008 29.762 0.046 0.000 1.380 372 H HN 0.537 nan 8.280 nan 0.000 0.566 373 Q N 0.032 119.813 119.800 -0.031 0.000 2.451 373 Q HA 0.028 4.368 4.340 0.001 0.000 0.206 373 Q C 1.511 177.450 176.000 -0.102 0.000 0.947 373 Q CA 0.544 56.304 55.803 -0.072 0.000 0.937 373 Q CB 0.563 29.217 28.738 -0.140 0.000 1.025 373 Q HN 0.589 nan 8.270 nan 0.000 0.511 374 I N -0.450 120.036 120.570 -0.141 0.000 3.443 374 I HA 0.005 4.175 4.170 0.001 0.000 0.277 374 I C 0.430 176.443 176.117 -0.174 0.000 1.169 374 I CA -0.145 61.055 61.300 -0.166 0.000 1.419 374 I CB 0.285 38.155 38.000 -0.217 0.000 1.331 374 I HN 0.080 nan 8.210 nan 0.000 0.458 375 L N -0.779 120.317 121.223 -0.211 0.000 2.479 375 L HA 0.414 4.755 4.340 0.001 0.000 0.249 375 L C 0.612 177.409 176.870 -0.121 0.000 1.178 375 L CA -0.676 54.043 54.840 -0.201 0.000 0.811 375 L CB -0.119 41.765 42.059 -0.292 0.000 1.187 375 L HN 0.172 nan 8.230 nan 0.000 0.480 376 E N -0.390 119.752 120.200 -0.096 0.000 2.791 376 E HA -0.187 4.163 4.350 0.001 0.000 0.271 376 E C 0.469 177.028 176.600 -0.067 0.000 1.044 376 E CA 1.051 57.398 56.400 -0.088 0.000 0.814 376 E CB -1.897 27.751 29.700 -0.087 0.000 1.400 376 E HN 1.438 nan 8.360 nan 0.000 0.423 377 G N 0.625 109.392 108.800 -0.056 0.000 3.383 377 G HA2 -0.101 3.860 3.960 0.001 0.000 0.685 377 G HA3 -0.101 3.860 3.960 0.001 0.000 0.685 377 G C 0.169 175.045 174.900 -0.041 0.000 1.104 377 G CA 0.241 45.321 45.100 -0.033 0.000 0.957 377 G HN 0.818 nan 8.290 nan 0.000 0.461 378 S N 1.635 117.306 115.700 -0.047 0.000 2.569 378 S HA 0.156 4.627 4.470 0.001 0.000 0.274 378 S C 1.462 176.044 174.600 -0.031 0.000 1.353 378 S CA 0.557 58.725 58.200 -0.053 0.000 1.023 378 S CB 0.909 64.074 63.200 -0.058 0.000 0.876 378 S HN 0.612 nan 8.310 nan 0.000 0.540 379 N N 1.408 120.089 118.700 -0.032 0.000 2.381 379 N HA -0.034 4.706 4.740 0.001 0.000 0.182 379 N C 1.365 176.872 175.510 -0.005 0.000 1.025 379 N CA 1.062 54.105 53.050 -0.012 0.000 0.888 379 N CB -0.488 37.991 38.487 -0.014 0.000 0.965 379 N HN 0.698 nan 8.380 nan 0.000 0.438 380 E N -0.039 120.154 120.200 -0.012 0.000 2.072 380 E HA -0.009 4.341 4.350 0.001 0.000 0.190 380 E C 1.982 178.585 176.600 0.004 0.000 0.982 380 E CA 0.357 56.755 56.400 -0.004 0.000 0.803 380 E CB -0.292 29.403 29.700 -0.009 0.000 0.755 380 E HN 0.028 nan 8.360 nan 0.000 0.453 381 V N 0.828 120.744 119.914 0.003 0.000 2.407 381 V HA -0.260 3.861 4.120 0.001 0.000 0.248 381 V C 2.082 178.186 176.094 0.017 0.000 1.055 381 V CA 1.339 63.647 62.300 0.013 0.000 1.049 381 V CB -0.397 31.434 31.823 0.015 0.000 0.662 381 V HN 0.328 nan 8.190 nan 0.000 0.455 382 M N -0.444 119.164 119.600 0.013 0.000 2.108 382 M HA -0.154 4.326 4.480 0.001 0.000 0.261 382 M C 2.275 178.589 176.300 0.023 0.000 1.066 382 M CA 1.712 57.023 55.300 0.018 0.000 1.107 382 M CB -1.237 31.375 32.600 0.020 0.000 1.356 382 M HN 0.307 nan 8.290 nan 0.000 0.406 383 R N -0.216 120.297 120.500 0.022 0.000 2.115 383 R HA -0.005 4.336 4.340 0.001 0.000 0.230 383 R C 2.202 178.515 176.300 0.022 0.000 1.111 383 R CA 0.937 57.051 56.100 0.023 0.000 0.976 383 R CB -0.339 29.974 30.300 0.022 0.000 0.870 383 R HN 0.366 nan 8.270 nan 0.000 0.445 384 I N 0.815 121.397 120.570 0.021 0.000 2.202 384 I HA -0.291 3.879 4.170 0.001 0.000 0.242 384 I C 2.219 178.352 176.117 0.026 0.000 1.091 384 I CA 1.337 62.651 61.300 0.023 0.000 1.368 384 I CB -0.251 37.764 38.000 0.025 0.000 1.058 384 I HN 0.132 nan 8.210 nan 0.000 0.410 385 L N 0.393 121.633 121.223 0.028 0.000 2.046 385 L HA -0.232 4.109 4.340 0.001 0.000 0.208 385 L C 2.519 179.404 176.870 0.025 0.000 1.077 385 L CA 1.567 56.425 54.840 0.030 0.000 0.747 385 L CB -0.451 41.626 42.059 0.030 0.000 0.896 385 L HN 0.221 nan 8.230 nan 0.000 0.432 386 I N -0.455 120.129 120.570 0.023 0.000 2.202 386 I HA -0.275 3.896 4.170 0.001 0.000 0.242 386 I C 2.793 178.921 176.117 0.018 0.000 1.091 386 I CA 1.564 62.876 61.300 0.020 0.000 1.368 386 I CB -0.390 37.624 38.000 0.022 0.000 1.058 386 I HN 0.324 nan 8.210 nan 0.000 0.410 387 S N 0.992 116.703 115.700 0.019 0.000 2.382 387 S HA -0.166 4.304 4.470 0.001 0.000 0.228 387 S C 2.098 176.708 174.600 0.017 0.000 1.027 387 S CA 0.747 58.958 58.200 0.017 0.000 0.991 387 S CB -0.515 62.695 63.200 0.017 0.000 0.823 387 S HN 0.358 nan 8.310 nan 0.000 0.469 388 R N 1.002 121.513 120.500 0.019 0.000 2.080 388 R HA -0.061 4.279 4.340 0.001 0.000 0.236 388 R C 2.876 179.187 176.300 0.018 0.000 1.137 388 R CA 1.539 57.650 56.100 0.019 0.000 0.943 388 R CB -0.822 29.492 30.300 0.024 0.000 0.846 388 R HN 0.552 nan 8.270 nan 0.000 0.431 389 S N 0.773 116.484 115.700 0.018 0.000 2.359 389 S HA -0.110 4.360 4.470 0.001 0.000 0.224 389 S C 1.993 176.601 174.600 0.013 0.000 1.035 389 S CA 1.114 59.323 58.200 0.016 0.000 1.018 389 S CB -0.174 63.035 63.200 0.015 0.000 0.876 389 S HN 0.207 nan 8.310 nan 0.000 0.448 390 L N 0.713 121.943 121.223 0.012 0.000 1.994 390 L HA -0.063 4.277 4.340 0.001 0.000 0.208 390 L C 2.407 179.282 176.870 0.009 0.000 1.071 390 L CA 1.277 56.123 54.840 0.009 0.000 0.745 390 L CB -0.481 41.583 42.059 0.010 0.000 0.892 390 L HN 0.338 nan 8.230 nan 0.000 0.431 391 L N -1.080 120.150 121.223 0.011 0.000 2.376 391 L HA -0.152 4.189 4.340 0.001 0.000 0.219 391 L C 2.445 179.321 176.870 0.010 0.000 1.133 391 L CA 0.444 55.290 54.840 0.010 0.000 0.816 391 L CB -0.232 41.834 42.059 0.011 0.000 0.933 391 L HN 0.269 nan 8.230 nan 0.000 0.449 392 Q N 0.232 120.039 119.800 0.011 0.000 2.096 392 Q HA -0.067 4.274 4.340 0.001 0.000 0.197 392 Q C 0.802 176.808 176.000 0.010 0.000 0.964 392 Q CA 0.654 56.464 55.803 0.012 0.000 0.838 392 Q CB 0.174 28.921 28.738 0.014 0.000 0.906 392 Q HN 0.590 nan 8.270 nan 0.000 0.444 393 E N 0.000 120.206 120.200 0.010 0.000 2.725 393 E HA 0.000 4.350 4.350 0.001 0.000 0.291 393 E CA 0.000 56.405 56.400 0.008 0.000 0.976 393 E CB 0.000 29.704 29.700 0.007 0.000 0.812 393 E HN 0.000 nan 8.360 nan 0.000 0.440