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 1fta_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVVTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEAYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPIIL GSPDDVLEFL KVYEKHS 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.323 176.300 0.039 0.000 2.045 9 D CA 0.000 54.019 54.000 0.031 0.000 0.868 9 D CB 0.000 40.821 40.800 0.035 0.000 0.688 10 V N 2.518 122.455 119.914 0.039 0.000 2.872 10 V HA 0.151 nan 4.120 nan 0.000 0.307 10 V C -1.378 174.759 176.094 0.072 0.000 1.072 10 V CA 0.068 62.397 62.300 0.048 0.000 1.148 10 V CB 0.849 32.698 31.823 0.043 0.000 0.954 10 V HN 0.043 8.253 8.190 0.034 0.000 0.490 11 V N 4.407 124.380 119.914 0.098 0.000 2.789 11 V HA 0.364 nan 4.120 nan 0.000 0.311 11 V C -0.942 175.264 176.094 0.187 0.000 1.073 11 V CA -1.331 61.057 62.300 0.146 0.000 0.921 11 V CB 3.065 35.008 31.823 0.200 0.000 1.009 11 V HN 0.245 8.488 8.190 0.088 0.000 0.426 12 T N 1.238 115.902 114.554 0.184 0.000 2.927 12 T HA 0.688 nan 4.350 nan 0.000 0.281 12 T C 0.627 175.442 174.700 0.191 0.000 0.998 12 T CA -1.288 60.924 62.100 0.186 0.000 1.019 12 T CB 2.076 71.014 68.868 0.116 0.000 1.061 12 T HN -0.245 8.090 8.240 0.160 0.000 0.518 13 L N 1.266 122.515 121.223 0.044 0.000 2.042 13 L HA -0.268 nan 4.340 nan 0.000 0.210 13 L C 1.054 177.877 176.870 -0.079 0.000 1.076 13 L CA 3.652 58.283 54.840 -0.348 0.000 0.749 13 L CB -0.186 41.502 42.059 -0.617 0.000 0.893 13 L HN 0.546 8.852 8.230 0.127 0.000 0.432 14 T N -0.304 114.245 114.554 -0.008 0.000 2.788 14 T HA -0.350 nan 4.350 nan 0.000 0.268 14 T C 2.240 176.961 174.700 0.036 0.000 1.044 14 T CA 4.769 66.871 62.100 0.004 0.000 1.139 14 T CB -0.716 68.159 68.868 0.012 0.000 0.867 14 T HN 0.241 8.490 8.240 0.015 0.000 0.454 15 R N 1.565 122.114 120.500 0.081 0.000 2.119 15 R HA -0.175 nan 4.340 nan 0.000 0.222 15 R C 1.606 177.969 176.300 0.106 0.000 1.088 15 R CA 2.783 58.931 56.100 0.080 0.000 0.984 15 R CB -0.057 30.298 30.300 0.092 0.000 0.884 15 R HN -0.690 7.640 8.270 0.100 0.000 0.447 16 F N 0.745 120.716 119.950 0.035 0.000 2.051 16 F HA -0.376 nan 4.527 nan 0.000 0.296 16 F C 1.452 177.260 175.800 0.014 0.000 1.122 16 F CA 4.070 62.108 58.000 0.062 0.000 1.201 16 F CB 0.072 39.172 39.000 0.168 0.000 0.978 16 F HN -0.269 8.223 8.300 0.320 0.000 0.472 17 V N -0.690 119.205 119.914 -0.032 0.000 2.332 17 V HA -0.561 nan 4.120 nan 0.000 0.248 17 V C 1.928 177.928 176.094 -0.158 0.000 1.055 17 V CA 4.645 66.858 62.300 -0.146 0.000 1.038 17 V CB -0.906 30.885 31.823 -0.053 0.000 0.651 17 V HN 0.251 8.549 8.190 0.180 0.000 0.450 18 M N -0.335 119.208 119.600 -0.095 0.000 2.067 18 M HA -0.400 nan 4.480 nan 0.000 0.260 18 M C 1.661 177.905 176.300 -0.094 0.000 1.069 18 M CA 2.676 57.931 55.300 -0.075 0.000 1.117 18 M CB -0.669 31.907 32.600 -0.040 0.000 1.334 18 M HN -0.534 7.722 8.290 -0.057 0.000 0.407 19 E N -0.851 119.284 120.200 -0.107 0.000 2.077 19 E HA -0.384 nan 4.350 nan 0.000 0.193 19 E C 2.199 178.707 176.600 -0.154 0.000 0.989 19 E CA 3.145 59.481 56.400 -0.107 0.000 0.800 19 E CB -0.447 29.199 29.700 -0.089 0.000 0.746 19 E HN -0.301 8.003 8.360 -0.094 0.000 0.452 20 E N -0.869 119.171 120.200 -0.265 0.000 2.153 20 E HA -0.245 nan 4.350 nan 0.000 0.194 20 E C 2.829 179.339 176.600 -0.150 0.000 0.988 20 E CA 2.361 58.602 56.400 -0.264 0.000 0.811 20 E CB -0.481 28.952 29.700 -0.446 0.000 0.746 20 E HN -0.041 8.108 8.360 -0.351 0.000 0.466 21 G N -1.274 107.449 108.800 -0.129 0.000 2.408 21 G HA2 -0.267 nan 3.960 nan 0.000 0.217 21 G HA3 -0.267 nan 3.960 nan 0.000 0.217 21 G C 1.253 176.120 174.900 -0.055 0.000 1.150 21 G CA 1.774 46.827 45.100 -0.078 0.000 0.776 21 G HN 0.158 8.257 8.290 -0.152 0.099 0.542 22 R N 1.304 121.769 120.500 -0.058 0.000 2.073 22 R HA -0.314 nan 4.340 nan 0.000 0.234 22 R C 3.242 179.521 176.300 -0.035 0.000 1.134 22 R CA 3.370 59.446 56.100 -0.040 0.000 0.952 22 R CB -0.148 30.129 30.300 -0.039 0.000 0.850 22 R HN -0.321 7.814 8.270 -0.074 0.090 0.433 23 K N 0.115 120.487 120.400 -0.046 0.000 2.063 23 K HA -0.267 nan 4.320 nan 0.000 0.208 23 K C 1.739 178.323 176.600 -0.025 0.000 1.048 23 K CA 2.641 58.907 56.287 -0.036 0.000 0.928 23 K CB -0.188 32.284 32.500 -0.047 0.000 0.713 23 K HN -0.138 8.073 8.250 -0.064 0.000 0.442 24 A N -3.306 119.496 122.820 -0.030 0.000 2.168 24 A HA -0.079 nan 4.320 nan 0.000 0.215 24 A C -0.687 176.895 177.584 -0.003 0.000 1.152 24 A CA 0.218 52.247 52.037 -0.013 0.000 0.716 24 A CB 0.177 19.169 19.000 -0.014 0.000 0.794 24 A HN -0.269 7.785 8.150 -0.046 0.068 0.465 25 R N -4.262 116.233 120.500 -0.008 0.000 3.416 25 R HA -0.339 nan 4.340 nan 0.000 0.263 25 R C -0.009 176.295 176.300 0.006 0.000 1.053 25 R CA -0.182 55.917 56.100 -0.002 0.000 0.705 25 R CB -2.329 27.971 30.300 0.000 0.000 1.124 25 R HN -0.392 7.670 8.270 -0.016 0.198 0.444 26 G N -2.006 106.798 108.800 0.007 0.000 2.476 26 G HA2 0.077 nan 3.960 nan 0.000 0.286 26 G HA3 0.077 nan 3.960 nan 0.000 0.286 26 G C 0.832 175.742 174.900 0.018 0.000 1.177 26 G CA -0.430 44.684 45.100 0.023 0.000 0.870 26 G HN -0.682 7.597 8.290 -0.003 0.009 0.528 27 T N -2.807 111.765 114.554 0.030 0.000 2.881 27 T HA -0.195 nan 4.350 nan 0.000 0.270 27 T C 1.276 175.985 174.700 0.015 0.000 1.068 27 T CA 0.934 63.047 62.100 0.022 0.000 1.131 27 T CB -0.179 68.707 68.868 0.031 0.000 0.871 27 T HN 0.423 8.690 8.240 0.046 0.000 0.479 28 G N 0.871 109.684 108.800 0.022 0.000 2.151 28 G HA2 -0.207 nan 3.960 nan 0.000 0.140 28 G HA3 -0.207 nan 3.960 nan 0.000 0.140 28 G C 0.208 175.118 174.900 0.018 0.000 1.020 28 G CA -0.271 44.832 45.100 0.005 0.000 0.688 28 G HN -0.373 7.925 8.290 0.040 0.016 0.500 29 E N 0.639 120.878 120.200 0.066 0.000 2.051 29 E HA -0.169 nan 4.350 nan 0.000 0.189 29 E C 0.670 177.283 176.600 0.021 0.000 0.979 29 E CA 2.662 59.128 56.400 0.110 0.000 0.803 29 E CB 0.244 30.087 29.700 0.239 0.000 0.761 29 E HN -0.282 8.132 8.360 0.089 0.000 0.451 30 L N -1.372 119.810 121.223 -0.069 0.000 2.056 30 L HA -0.247 nan 4.340 nan 0.000 0.207 30 L C 1.410 178.145 176.870 -0.224 0.000 1.078 30 L CA 3.582 58.195 54.840 -0.379 0.000 0.749 30 L CB -0.587 41.221 42.059 -0.419 0.000 0.901 30 L HN 0.253 8.520 8.230 0.061 0.000 0.433 31 T N 0.212 114.691 114.554 -0.126 0.000 2.737 31 T HA -0.429 nan 4.350 nan 0.000 0.269 31 T C 2.196 176.837 174.700 -0.098 0.000 1.040 31 T CA 4.612 66.648 62.100 -0.106 0.000 1.142 31 T CB -0.842 67.983 68.868 -0.072 0.000 0.861 31 T HN -0.007 8.180 8.240 -0.089 0.000 0.456 32 Q N 1.108 120.867 119.800 -0.069 0.000 2.016 32 Q HA -0.252 nan 4.340 nan 0.000 0.200 32 Q C 2.194 178.144 176.000 -0.082 0.000 0.978 32 Q CA 2.669 58.443 55.803 -0.048 0.000 0.833 32 Q CB -0.698 28.041 28.738 0.002 0.000 0.895 32 Q HN -0.489 7.743 8.270 -0.053 0.006 0.427 33 L N 0.688 121.846 121.223 -0.109 0.000 2.034 33 L HA -0.384 nan 4.340 nan 0.000 0.217 33 L C 2.088 178.827 176.870 -0.218 0.000 1.077 33 L CA 3.362 58.105 54.840 -0.162 0.000 0.769 33 L CB -0.403 41.522 42.059 -0.224 0.000 0.890 33 L HN -0.289 7.885 8.230 -0.094 0.000 0.435 34 L N -3.451 117.635 121.223 -0.228 0.000 2.156 34 L HA -0.453 nan 4.340 nan 0.000 0.208 34 L C 2.101 178.846 176.870 -0.208 0.000 1.095 34 L CA 3.285 57.974 54.840 -0.252 0.000 0.770 34 L CB -0.807 41.124 42.059 -0.213 0.000 0.914 34 L HN 0.346 8.441 8.230 -0.215 0.006 0.439 35 N N -0.368 118.245 118.700 -0.145 0.000 2.354 35 N HA -0.229 nan 4.740 nan 0.000 0.179 35 N C 2.535 177.986 175.510 -0.099 0.000 1.021 35 N CA 3.265 56.252 53.050 -0.104 0.000 0.887 35 N CB 0.020 38.467 38.487 -0.068 0.000 0.974 35 N HN 0.140 8.338 8.380 -0.132 0.103 0.437 36 S N 2.076 117.706 115.700 -0.116 0.000 2.345 36 S HA -0.242 nan 4.470 nan 0.000 0.219 36 S C 1.556 176.063 174.600 -0.155 0.000 1.031 36 S CA 4.084 62.217 58.200 -0.112 0.000 0.984 36 S CB 0.312 63.446 63.200 -0.111 0.000 0.874 36 S HN 0.256 8.479 8.310 -0.123 0.014 0.451 37 L N 1.762 122.844 121.223 -0.236 0.000 2.042 37 L HA -0.273 nan 4.340 nan 0.000 0.210 37 L C 1.345 178.078 176.870 -0.228 0.000 1.076 37 L CA 2.921 57.574 54.840 -0.312 0.000 0.749 37 L CB -0.450 41.301 42.059 -0.513 0.000 0.893 37 L HN 0.033 8.113 8.230 -0.251 0.000 0.432 38 C N -2.180 117.003 119.300 -0.194 0.000 2.413 38 C HA -0.434 nan 4.460 nan 0.000 0.276 38 C C 1.670 176.684 174.990 0.040 0.000 1.248 38 C CA 3.897 62.869 59.018 -0.076 0.000 1.742 38 C CB -2.034 25.652 27.740 -0.089 0.000 2.017 38 C HN 0.074 8.168 8.230 -0.227 0.000 0.481 39 T N 2.289 116.838 114.554 -0.008 0.000 2.777 39 T HA -0.351 nan 4.350 nan 0.000 0.266 39 T C 1.736 176.436 174.700 0.000 0.000 1.040 39 T CA 5.019 67.122 62.100 0.005 0.000 1.141 39 T CB -0.514 68.343 68.868 -0.019 0.000 0.868 39 T HN -0.585 7.628 8.240 -0.046 0.000 0.444 40 A N 0.920 123.718 122.820 -0.037 0.000 1.940 40 A HA -0.257 nan 4.320 nan 0.000 0.219 40 A C 1.779 179.372 177.584 0.014 0.000 1.176 40 A CA 3.235 55.248 52.037 -0.040 0.000 0.631 40 A CB -0.864 18.074 19.000 -0.103 0.000 0.814 40 A HN -0.153 7.956 8.150 -0.069 0.000 0.446 41 V N -1.270 118.681 119.914 0.061 0.000 2.379 41 V HA -0.481 nan 4.120 nan 0.000 0.245 41 V C 2.136 178.353 176.094 0.205 0.000 1.044 41 V CA 4.653 67.066 62.300 0.188 0.000 1.036 41 V CB -0.970 30.991 31.823 0.230 0.000 0.664 41 V HN 0.048 8.242 8.190 0.023 0.010 0.453 42 K N -0.833 119.662 120.400 0.159 0.000 2.147 42 K HA -0.369 nan 4.320 nan 0.000 0.205 42 K C 2.104 178.706 176.600 0.004 0.000 1.049 42 K CA 3.675 60.000 56.287 0.063 0.000 0.936 42 K CB -0.404 32.099 32.500 0.006 0.000 0.722 42 K HN -0.418 7.929 8.250 0.161 0.000 0.446 43 A N -0.300 122.519 122.820 -0.002 0.000 1.897 43 A HA -0.142 nan 4.320 nan 0.000 0.215 43 A C 2.130 179.676 177.584 -0.062 0.000 1.181 43 A CA 2.927 54.946 52.037 -0.031 0.000 0.620 43 A CB -0.708 18.277 19.000 -0.025 0.000 0.821 43 A HN -0.299 7.842 8.150 0.017 0.019 0.443 44 I N -1.693 118.835 120.570 -0.069 0.000 2.252 44 I HA -0.616 nan 4.170 nan 0.000 0.245 44 I C 1.744 177.643 176.117 -0.363 0.000 1.102 44 I CA 4.174 65.370 61.300 -0.173 0.000 1.385 44 I CB -0.275 37.645 38.000 -0.133 0.000 1.064 44 I HN 0.050 8.248 8.210 -0.020 0.000 0.414 45 S N -0.107 115.407 115.700 -0.309 0.000 2.359 45 S HA -0.463 nan 4.470 nan 0.000 0.224 45 S C 2.184 176.677 174.600 -0.179 0.000 1.035 45 S CA 4.006 62.022 58.200 -0.306 0.000 1.018 45 S CB -0.235 62.985 63.200 0.033 0.000 0.876 45 S HN 0.237 8.480 8.310 -0.112 0.000 0.448 46 S N 1.153 116.789 115.700 -0.107 0.000 2.383 46 S HA -0.334 nan 4.470 nan 0.000 0.229 46 S C 1.301 175.856 174.600 -0.075 0.000 1.030 46 S CA 3.243 61.400 58.200 -0.072 0.000 1.002 46 S CB -0.172 62.996 63.200 -0.052 0.000 0.829 46 S HN -0.149 8.107 8.310 -0.089 0.000 0.467 47 A N 0.120 122.881 122.820 -0.100 0.000 1.898 47 A HA -0.077 nan 4.320 nan 0.000 0.214 47 A C 2.670 180.201 177.584 -0.089 0.000 1.183 47 A CA 2.784 54.775 52.037 -0.078 0.000 0.622 47 A CB -0.590 18.365 19.000 -0.076 0.000 0.824 47 A HN -0.498 7.456 8.150 -0.127 0.120 0.444 48 V N -0.232 119.587 119.914 -0.158 0.000 2.392 48 V HA -0.381 nan 4.120 nan 0.000 0.249 48 V C 1.609 177.663 176.094 -0.067 0.000 1.059 48 V CA 3.503 65.719 62.300 -0.139 0.000 1.051 48 V CB -0.660 30.989 31.823 -0.290 0.000 0.658 48 V HN 0.149 8.199 8.190 -0.234 0.000 0.455 49 R N -4.825 115.637 120.500 -0.063 0.000 2.339 49 R HA -0.091 nan 4.340 nan 0.000 0.199 49 R C 0.138 176.426 176.300 -0.021 0.000 1.018 49 R CA -0.648 55.435 56.100 -0.028 0.000 1.036 49 R CB -0.392 29.894 30.300 -0.024 0.000 0.899 49 R HN -0.234 7.975 8.270 -0.095 0.004 0.473 50 K N -5.326 115.061 120.400 -0.021 0.000 3.129 50 K HA -0.359 nan 4.320 nan 0.000 0.273 50 K C -0.753 175.849 176.600 0.004 0.000 1.123 50 K CA 0.379 56.664 56.287 -0.003 0.000 0.800 50 K CB -3.326 29.173 32.500 -0.002 0.000 1.238 50 K HN -0.050 7.955 8.250 -0.034 0.225 0.492 51 A N -1.552 121.266 122.820 -0.003 0.000 2.496 51 A HA -0.011 nan 4.320 nan 0.000 0.278 51 A C 0.469 178.072 177.584 0.032 0.000 1.137 51 A CA 1.637 53.679 52.037 0.008 0.000 0.805 51 A CB -1.142 17.857 19.000 -0.003 0.000 1.077 51 A HN -0.339 7.802 8.150 -0.015 0.000 0.513 52 G N 3.371 112.206 108.800 0.058 0.000 2.260 52 G HA2 -0.286 nan 3.960 nan 0.000 0.179 52 G HA3 -0.286 nan 3.960 nan 0.000 0.179 52 G C 0.742 175.722 174.900 0.133 0.000 1.002 52 G CA -0.136 45.034 45.100 0.116 0.000 0.677 52 G HN 0.042 8.357 8.290 0.041 0.000 0.486 53 I N -0.514 120.112 120.570 0.095 0.000 2.700 53 I HA -0.306 nan 4.170 nan 0.000 0.261 53 I C 0.625 176.850 176.117 0.180 0.000 1.219 53 I CA 2.415 63.806 61.300 0.152 0.000 1.463 53 I CB -1.332 36.743 38.000 0.124 0.000 1.092 53 I HN -0.270 7.976 8.210 0.061 0.000 0.452 54 A N 0.577 123.426 122.820 0.049 0.000 1.978 54 A HA -0.386 nan 4.320 nan 0.000 0.220 54 A C 1.917 179.464 177.584 -0.062 0.000 1.170 54 A CA 3.010 55.029 52.037 -0.031 0.000 0.636 54 A CB -1.155 17.759 19.000 -0.144 0.000 0.810 54 A HN 0.204 8.338 8.150 0.022 0.030 0.448 55 H N -3.005 116.114 119.070 0.082 0.000 2.423 55 H HA -0.149 nan 4.556 nan 0.000 0.297 55 H C 2.775 178.136 175.328 0.054 0.000 1.075 55 H CA 3.552 59.633 56.048 0.056 0.000 1.342 55 H CB 0.002 29.783 29.762 0.031 0.000 1.395 55 H HN -0.177 8.027 8.280 0.071 0.119 0.530 56 L N -0.416 120.910 121.223 0.172 0.000 2.291 56 L HA -0.205 nan 4.340 nan 0.000 0.214 56 L C 0.864 177.648 176.870 -0.145 0.000 1.120 56 L CA 2.234 57.090 54.840 0.028 0.000 0.799 56 L CB 0.110 42.174 42.059 0.009 0.000 0.925 56 L HN -0.402 7.811 8.230 0.220 0.149 0.446 57 Y N -2.402 117.896 120.300 -0.003 0.000 2.658 57 Y HA 0.086 nan 4.550 nan 0.000 0.276 57 Y C 0.091 175.980 175.900 -0.020 0.000 1.167 57 Y CA -0.772 57.320 58.100 -0.012 0.000 1.230 57 Y CB -0.697 37.751 38.460 -0.020 0.000 1.144 57 Y HN -0.604 7.729 8.280 0.327 0.143 0.529 58 G N -0.280 108.552 108.800 0.054 0.000 2.225 58 G HA2 -0.465 nan 3.960 nan 0.000 0.264 58 G HA3 -0.465 nan 3.960 nan 0.000 0.264 58 G C 0.680 175.588 174.900 0.014 0.000 1.060 58 G CA 0.195 45.313 45.100 0.030 0.000 0.833 58 G HN -0.397 7.827 8.290 0.042 0.091 0.498 59 I N -1.304 119.248 120.570 -0.031 0.000 2.361 59 I HA -0.298 nan 4.170 nan 0.000 0.251 59 I C -0.226 175.861 176.117 -0.049 0.000 1.133 59 I CA 2.538 63.790 61.300 -0.081 0.000 1.413 59 I CB -0.039 37.834 38.000 -0.211 0.000 1.073 59 I HN 0.131 8.321 8.210 -0.033 0.000 0.424 60 A N -2.366 120.452 122.820 -0.003 0.000 2.275 60 A HA 0.128 nan 4.320 nan 0.000 0.212 60 A C -0.479 177.134 177.584 0.049 0.000 1.201 60 A CA -0.565 51.511 52.037 0.064 0.000 0.843 60 A CB 0.190 19.304 19.000 0.191 0.000 0.873 60 A HN 0.192 8.307 8.150 0.015 0.044 0.492 71 K N 1.285 121.682 120.400 -0.005 0.000 2.380 71 K HA 0.143 nan 4.320 nan 0.000 0.267 71 K C -0.958 175.642 176.600 0.000 0.000 0.990 71 K CA -0.031 56.254 56.287 -0.003 0.000 0.946 71 K CB 0.518 33.017 32.500 -0.002 0.000 0.937 71 K HN -0.115 8.133 8.250 -0.005 0.000 0.491 72 K N 1.336 121.737 120.400 0.001 0.000 2.436 72 K HA -0.076 nan 4.320 nan 0.000 0.275 72 K C 1.798 178.401 176.600 0.005 0.000 0.999 72 K CA 0.282 56.572 56.287 0.005 0.000 0.980 72 K CB 0.475 32.978 32.500 0.005 0.000 0.919 72 K HN 0.123 8.373 8.250 0.000 0.000 0.484 73 L N 4.947 126.173 121.223 0.006 0.000 2.013 73 L HA -0.392 nan 4.340 nan 0.000 0.212 73 L C 0.975 177.848 176.870 0.006 0.000 1.073 73 L CA 3.340 58.180 54.840 0.000 0.000 0.753 73 L CB -0.722 41.335 42.059 -0.003 0.000 0.890 73 L HN 0.548 8.783 8.230 0.009 0.000 0.432 74 D N -3.530 116.878 120.400 0.013 0.000 2.263 74 D HA -0.241 nan 4.640 nan 0.000 0.208 74 D C 2.562 178.872 176.300 0.018 0.000 0.971 74 D CA 3.075 57.088 54.000 0.020 0.000 0.867 74 D CB -1.199 39.611 40.800 0.017 0.000 0.929 74 D HN 0.391 8.769 8.370 0.013 0.000 0.492 75 V N 0.724 120.645 119.914 0.011 0.000 2.407 75 V HA -0.197 nan 4.120 nan 0.000 0.245 75 V C 2.038 178.141 176.094 0.016 0.000 1.041 75 V CA 3.519 65.825 62.300 0.011 0.000 1.040 75 V CB -0.516 31.310 31.823 0.005 0.000 0.671 75 V HN -0.122 7.922 8.190 0.009 0.151 0.455 76 L N -0.356 120.873 121.223 0.010 0.000 2.017 76 L HA -0.383 nan 4.340 nan 0.000 0.208 76 L C 1.609 178.487 176.870 0.013 0.000 1.073 76 L CA 3.519 58.363 54.840 0.006 0.000 0.745 76 L CB -0.369 41.687 42.059 -0.005 0.000 0.894 76 L HN -0.424 7.810 8.230 0.007 0.000 0.432 77 S N -1.009 114.703 115.700 0.019 0.000 2.368 77 S HA -0.439 nan 4.470 nan 0.000 0.225 77 S C 2.391 177.040 174.600 0.082 0.000 1.030 77 S CA 4.316 62.540 58.200 0.039 0.000 0.999 77 S CB -0.856 62.375 63.200 0.053 0.000 0.844 77 S HN 0.382 8.700 8.310 0.014 0.000 0.459 78 N N 1.430 120.188 118.700 0.097 0.000 2.120 78 N HA -0.274 nan 4.740 nan 0.000 0.188 78 N C 1.741 177.324 175.510 0.122 0.000 1.024 78 N CA 3.231 56.372 53.050 0.151 0.000 0.852 78 N CB 0.011 38.548 38.487 0.083 0.000 1.003 78 N HN -0.667 7.753 8.380 0.067 0.000 0.424 79 D N 0.649 121.086 120.400 0.062 0.000 2.097 79 D HA -0.222 nan 4.640 nan 0.000 0.197 79 D C 2.567 178.878 176.300 0.018 0.000 0.984 79 D CA 3.441 57.464 54.000 0.037 0.000 0.826 79 D CB -0.230 40.581 40.800 0.017 0.000 0.973 79 D HN -0.216 8.107 8.370 0.047 0.076 0.460 80 L N -0.630 120.596 121.223 0.006 0.000 2.042 80 L HA -0.383 nan 4.340 nan 0.000 0.210 80 L C 2.401 179.241 176.870 -0.049 0.000 1.076 80 L CA 3.502 58.331 54.840 -0.020 0.000 0.749 80 L CB -0.197 41.850 42.059 -0.020 0.000 0.893 80 L HN 0.207 8.444 8.230 0.012 0.000 0.432 81 V N -0.603 119.278 119.914 -0.055 0.000 2.283 81 V HA -0.477 nan 4.120 nan 0.000 0.243 81 V C 1.869 177.835 176.094 -0.213 0.000 1.039 81 V CA 4.378 66.559 62.300 -0.198 0.000 1.016 81 V CB -0.478 31.145 31.823 -0.333 0.000 0.650 81 V HN -0.028 8.163 8.190 0.001 0.000 0.449 82 M N -0.936 118.641 119.600 -0.037 0.000 2.159 82 M HA -0.507 nan 4.480 nan 0.000 0.263 82 M C 1.713 177.998 176.300 -0.024 0.000 1.063 82 M CA 4.043 59.364 55.300 0.035 0.000 1.110 82 M CB 0.081 32.779 32.600 0.163 0.000 1.374 82 M HN 0.082 8.409 8.290 0.063 0.000 0.411 83 N N 0.127 118.809 118.700 -0.030 0.000 2.142 83 N HA -0.299 nan 4.740 nan 0.000 0.186 83 N C 2.295 177.762 175.510 -0.070 0.000 1.023 83 N CA 3.569 56.592 53.050 -0.044 0.000 0.852 83 N CB 0.376 38.843 38.487 -0.034 0.000 0.998 83 N HN 0.149 8.518 8.380 -0.019 0.000 0.424 84 M N -0.722 118.827 119.600 -0.085 0.000 2.254 84 M HA -0.192 nan 4.480 nan 0.000 0.265 84 M C 2.447 178.679 176.300 -0.114 0.000 1.066 84 M CA 1.909 57.153 55.300 -0.094 0.000 1.123 84 M CB -0.601 31.937 32.600 -0.103 0.000 1.388 84 M HN -0.374 7.864 8.290 -0.086 0.000 0.425 85 L N -1.468 119.671 121.223 -0.140 0.000 2.109 85 L HA -0.362 nan 4.340 nan 0.000 0.207 85 L C 2.108 178.917 176.870 -0.101 0.000 1.086 85 L CA 2.810 57.569 54.840 -0.136 0.000 0.760 85 L CB -0.622 41.334 42.059 -0.172 0.000 0.910 85 L HN 0.178 8.317 8.230 -0.152 0.000 0.437 86 K N -0.088 120.251 120.400 -0.101 0.000 2.026 86 K HA -0.357 nan 4.320 nan 0.000 0.208 86 K C 2.574 179.027 176.600 -0.245 0.000 1.048 86 K CA 3.826 60.029 56.287 -0.139 0.000 0.929 86 K CB -0.092 32.338 32.500 -0.117 0.000 0.713 86 K HN 0.236 8.434 8.250 -0.087 0.000 0.439 87 S N -1.397 114.181 115.700 -0.203 0.000 2.595 87 S HA -0.146 nan 4.470 nan 0.000 0.235 87 S C 1.019 175.546 174.600 -0.121 0.000 0.974 87 S CA 2.468 60.528 58.200 -0.235 0.000 0.942 87 S CB -0.514 62.629 63.200 -0.095 0.000 0.766 87 S HN -0.213 8.014 8.310 -0.139 0.000 0.536 88 S N 1.623 117.285 115.700 -0.064 0.000 2.489 88 S HA -0.151 nan 4.470 nan 0.000 0.228 88 S C 0.207 174.964 174.600 0.261 0.000 0.995 88 S CA 1.423 59.672 58.200 0.081 0.000 0.934 88 S CB 0.754 63.959 63.200 0.009 0.000 0.771 88 S HN -0.626 7.444 8.310 -0.105 0.177 0.522 89 F N -1.957 117.996 119.950 0.004 0.000 3.084 89 F HA -0.375 nan 4.527 nan 0.000 0.286 89 F C -0.890 174.934 175.800 0.039 0.000 0.855 89 F CA 1.226 59.236 58.000 0.018 0.000 1.091 89 F CB -2.362 36.645 39.000 0.011 0.000 1.177 89 F HN -0.509 7.615 8.300 -0.217 0.045 0.542 90 A N -4.574 118.349 122.820 0.172 0.000 2.419 90 A HA 0.273 nan 4.320 nan 0.000 0.233 90 A C -1.266 176.446 177.584 0.214 0.000 1.217 90 A CA 0.091 52.246 52.037 0.197 0.000 0.944 90 A CB 2.306 21.395 19.000 0.149 0.000 1.025 90 A HN -0.513 7.658 8.150 0.109 0.045 0.524 91 T N -5.075 109.554 114.554 0.125 0.000 2.940 91 T HA 0.688 nan 4.350 nan 0.000 0.288 91 T C 0.104 174.852 174.700 0.080 0.000 1.033 91 T CA -2.138 60.034 62.100 0.120 0.000 1.033 91 T CB 2.553 71.469 68.868 0.079 0.000 1.079 91 T HN -0.411 7.875 8.240 0.077 0.000 0.496 92 C N -2.290 117.058 119.300 0.080 0.000 3.264 92 C HA 0.558 nan 4.460 nan 0.000 0.555 92 C C -0.954 174.069 174.990 0.055 0.000 1.349 92 C CA 0.074 59.123 59.018 0.051 0.000 2.522 92 C CB 1.817 29.578 27.740 0.035 0.000 3.588 92 C HN 0.622 8.915 8.230 0.105 0.000 0.547 93 V N 1.182 121.144 119.914 0.081 0.000 2.656 93 V HA 0.735 nan 4.120 nan 0.000 0.307 93 V C -2.214 173.959 176.094 0.131 0.000 1.051 93 V CA -0.752 61.598 62.300 0.084 0.000 0.893 93 V CB 2.305 34.170 31.823 0.070 0.000 0.999 93 V HN -0.860 7.391 8.190 0.102 0.000 0.426 94 L N 4.910 126.216 121.223 0.139 0.000 2.386 94 L HA 0.816 nan 4.340 nan 0.000 0.271 94 L C -1.703 175.253 176.870 0.143 0.000 0.993 94 L CA -0.968 54.003 54.840 0.219 0.000 0.819 94 L CB 3.393 45.613 42.059 0.268 0.000 1.294 94 L HN 0.398 8.690 8.230 0.105 0.000 0.414 95 V N 2.249 122.221 119.914 0.096 0.000 2.531 95 V HA 0.447 nan 4.120 nan 0.000 0.301 95 V C -1.867 173.963 176.094 -0.440 0.000 1.034 95 V CA -1.143 61.132 62.300 -0.042 0.000 0.865 95 V CB 2.749 34.634 31.823 0.102 0.000 0.995 95 V HN 0.722 9.026 8.190 0.191 0.000 0.424 96 S N 4.071 119.438 115.700 -0.553 0.000 2.566 96 S HA 0.539 nan 4.470 nan 0.000 0.298 96 S C 0.823 174.965 174.600 -0.764 0.000 1.083 96 S CA -2.657 54.960 58.200 -0.972 0.000 0.978 96 S CB 1.914 64.644 63.200 -0.783 0.000 1.073 96 S HN 0.221 8.370 8.310 -0.268 0.000 0.491 97 E N 6.863 126.475 120.200 -0.979 0.000 2.110 97 E HA -0.252 nan 4.350 nan 0.000 0.193 97 E C 0.670 177.026 176.600 -0.407 0.000 0.988 97 E CA 2.789 58.697 56.400 -0.821 0.000 0.804 97 E CB 0.048 29.418 29.700 -0.551 0.000 0.745 97 E HN 0.330 8.097 8.360 -0.988 0.000 0.458 98 E N -4.241 115.785 120.200 -0.290 0.000 2.427 98 E HA -0.037 nan 4.350 nan 0.000 0.196 98 E C -0.209 176.328 176.600 -0.105 0.000 1.028 98 E CA 0.545 56.854 56.400 -0.153 0.000 0.864 98 E CB 0.423 30.066 29.700 -0.095 0.000 0.813 98 E HN -0.559 7.576 8.360 -0.342 0.020 0.514 99 D N 0.357 120.698 120.400 -0.097 0.000 2.391 99 D HA 0.201 nan 4.640 nan 0.000 0.245 99 D C -0.355 175.990 176.300 0.075 0.000 1.069 99 D CA -0.217 53.769 54.000 -0.022 0.000 0.831 99 D CB 1.718 42.506 40.800 -0.020 0.000 1.204 99 D HN -0.703 7.400 8.370 -0.159 0.172 0.503 100 K N 3.584 123.978 120.400 -0.010 0.000 2.362 100 K HA -0.254 nan 4.320 nan 0.000 0.200 100 K C -0.707 175.748 176.600 -0.241 0.000 1.046 100 K CA 1.008 57.247 56.287 -0.081 0.000 0.952 100 K CB 0.336 32.672 32.500 -0.273 0.000 0.753 100 K HN 0.458 8.675 8.250 -0.054 0.000 0.466 101 H N -3.694 115.372 119.070 -0.005 0.000 2.797 101 H HA 0.146 nan 4.556 nan 0.000 0.372 101 H C -1.305 173.993 175.328 -0.051 0.000 1.168 101 H CA -1.658 54.358 56.048 -0.053 0.000 1.163 101 H CB 2.814 32.559 29.762 -0.028 0.000 1.778 101 H HN -0.789 7.445 8.280 0.012 0.054 0.551 102 A N 0.901 123.769 122.820 0.079 0.000 2.425 102 A HA 0.041 nan 4.320 nan 0.000 0.249 102 A C -0.372 177.242 177.584 0.050 0.000 1.084 102 A CA -0.008 52.052 52.037 0.039 0.000 0.781 102 A CB 0.818 19.830 19.000 0.019 0.000 1.019 102 A HN 0.142 8.618 8.150 0.080 -0.278 0.490 103 I N 3.319 123.920 120.570 0.052 0.000 2.342 103 I HA 0.025 nan 4.170 nan 0.000 0.291 103 I C -1.256 174.884 176.117 0.040 0.000 1.010 103 I CA -0.079 61.249 61.300 0.047 0.000 1.308 103 I CB 1.681 39.716 38.000 0.059 0.000 1.400 103 I HN 0.289 8.533 8.210 0.056 0.000 0.488 104 I N 7.506 128.089 120.570 0.021 0.000 2.321 104 I HA 0.266 nan 4.170 nan 0.000 0.291 104 I C -0.330 175.793 176.117 0.011 0.000 0.998 104 I CA -2.389 58.920 61.300 0.015 0.000 1.227 104 I CB -0.409 37.592 38.000 0.001 0.000 1.368 104 I HN 0.000 8.219 8.210 0.014 0.000 0.466 105 V N 8.478 128.399 119.914 0.011 0.000 2.811 105 V HA -0.071 nan 4.120 nan 0.000 0.302 105 V C -0.149 175.938 176.094 -0.011 0.000 1.063 105 V CA -0.243 62.053 62.300 -0.007 0.000 1.088 105 V CB 0.451 32.266 31.823 -0.014 0.000 0.982 105 V HN 0.499 8.593 8.190 0.020 0.108 0.485 106 E N 4.387 124.572 120.200 -0.024 0.000 2.384 106 E HA 0.106 nan 4.350 nan 0.000 0.266 106 E C -0.931 175.666 176.600 -0.006 0.000 1.012 106 E CA -1.452 54.939 56.400 -0.016 0.000 0.901 106 E CB -0.885 28.802 29.700 -0.021 0.000 0.967 106 E HN 0.287 8.624 8.360 -0.038 0.000 0.435 107 P HA -0.294 nan 4.420 nan 0.000 0.217 107 P C 1.737 179.070 177.300 0.055 0.000 1.151 107 P CA 2.799 65.915 63.100 0.027 0.000 0.849 107 P CB 0.005 31.720 31.700 0.024 0.000 0.787 108 E N -1.733 118.501 120.200 0.057 0.000 2.118 108 E HA -0.204 nan 4.350 nan 0.000 0.195 108 E C 1.334 178.056 176.600 0.203 0.000 0.992 108 E CA 2.778 59.248 56.400 0.116 0.000 0.804 108 E CB -0.423 29.333 29.700 0.093 0.000 0.741 108 E HN 0.571 8.914 8.360 0.034 0.037 0.458 109 K N -3.777 116.632 120.400 0.015 0.000 2.498 109 K HA 0.186 nan 4.320 nan 0.000 0.207 109 K C -1.063 175.517 176.600 -0.033 0.000 1.033 109 K CA -0.854 55.303 56.287 -0.216 0.000 1.138 109 K CB 0.401 32.589 32.500 -0.520 0.000 0.860 109 K HN -0.217 7.893 8.250 -0.019 0.129 0.490 110 R N -1.301 119.246 120.500 0.080 0.000 2.459 110 R HA 0.067 nan 4.340 nan 0.000 0.281 110 R C -0.149 176.220 176.300 0.116 0.000 1.050 110 R CA 0.405 56.548 56.100 0.072 0.000 1.055 110 R CB 1.393 31.723 30.300 0.051 0.000 1.045 110 R HN -0.560 7.624 8.270 0.116 0.155 0.495 111 G N 1.038 109.895 108.800 0.095 0.000 2.921 111 G HA2 0.387 nan 3.960 nan 0.000 0.291 111 G HA3 0.387 nan 3.960 nan 0.000 0.291 111 G C -1.952 172.973 174.900 0.042 0.000 1.370 111 G CA -0.244 44.917 45.100 0.101 0.000 0.847 111 G HN -0.019 8.213 8.290 0.075 0.103 0.532 112 K N -2.161 118.220 120.400 -0.032 0.000 2.374 112 K HA 0.165 nan 4.320 nan 0.000 0.196 112 K C -0.753 175.671 176.600 -0.293 0.000 1.023 112 K CA 0.661 56.829 56.287 -0.198 0.000 1.103 112 K CB 1.129 33.438 32.500 -0.319 0.000 0.848 112 K HN -0.080 8.599 8.250 0.015 -0.420 0.528 113 Y N -1.095 119.235 120.300 0.050 0.000 2.387 113 Y HA 0.465 nan 4.550 nan 0.000 0.330 113 Y C -1.212 174.738 175.900 0.084 0.000 1.133 113 Y CA -0.350 57.787 58.100 0.063 0.000 1.152 113 Y CB 2.254 40.739 38.460 0.041 0.000 1.215 113 Y HN -0.318 8.069 8.280 0.180 0.000 0.466 114 V N 1.790 121.877 119.914 0.288 0.000 2.417 114 V HA 0.516 nan 4.120 nan 0.000 0.291 114 V C -1.519 174.757 176.094 0.304 0.000 1.024 114 V CA -0.691 61.766 62.300 0.260 0.000 0.861 114 V CB 0.921 32.900 31.823 0.260 0.000 0.985 114 V HN 0.802 9.200 8.190 0.347 0.000 0.436 115 V N 6.676 126.760 119.914 0.284 0.000 2.407 115 V HA 0.589 nan 4.120 nan 0.000 0.291 115 V C -1.265 175.093 176.094 0.439 0.000 1.018 115 V CA -1.526 60.963 62.300 0.314 0.000 0.842 115 V CB 1.898 33.853 31.823 0.219 0.000 0.996 115 V HN 0.310 8.656 8.190 0.260 0.000 0.426 116 C N 8.138 127.692 119.300 0.423 0.000 2.295 116 C HA 0.962 nan 4.460 nan 0.000 0.331 116 C C -1.396 173.875 174.990 0.467 0.000 1.280 116 C CA -1.348 57.912 59.018 0.403 0.000 1.746 116 C CB -0.483 27.517 27.740 0.434 0.000 2.328 116 C HN 0.784 9.233 8.230 0.365 0.000 0.521 117 F N 1.440 121.487 119.950 0.162 0.000 2.654 117 F HA 0.525 nan 4.527 nan 0.000 0.308 117 F C -3.092 172.710 175.800 0.004 0.000 1.108 117 F CA -2.319 55.767 58.000 0.144 0.000 0.957 117 F CB 2.690 41.778 39.000 0.146 0.000 1.309 117 F HN 0.793 8.958 8.300 -0.225 0.000 0.446 118 D N 1.082 121.619 120.400 0.229 0.000 2.453 118 D HA 0.573 nan 4.640 nan 0.000 0.238 118 D C -0.968 175.462 176.300 0.216 0.000 1.088 118 D CA -3.938 50.113 54.000 0.084 0.000 0.854 118 D CB 2.158 43.057 40.800 0.165 0.000 1.076 118 D HN 0.229 8.693 8.370 0.355 0.119 0.533 119 P HA -0.061 nan 4.420 nan 0.000 0.216 119 P C -1.440 175.982 177.300 0.203 0.000 1.153 119 P CA 1.905 65.169 63.100 0.274 0.000 0.844 119 P CB 0.675 32.525 31.700 0.251 0.000 0.787 120 L N -3.053 118.254 121.223 0.140 0.000 2.489 120 L HA 0.267 nan 4.340 nan 0.000 0.257 120 L C -2.535 174.394 176.870 0.100 0.000 1.215 120 L CA -0.760 54.165 54.840 0.141 0.000 0.915 120 L CB 1.473 43.591 42.059 0.099 0.000 1.146 120 L HN -0.715 7.574 8.230 0.098 0.000 0.494 121 D N 5.569 126.030 120.400 0.102 0.000 2.424 121 D HA -0.022 nan 4.640 nan 0.000 0.244 121 D C 0.640 176.967 176.300 0.044 0.000 1.134 121 D CA 1.398 55.433 54.000 0.059 0.000 0.881 121 D CB 1.338 42.160 40.800 0.036 0.000 1.191 121 D HN 0.526 8.975 8.370 0.132 0.000 0.445 122 G N 3.876 112.695 108.800 0.032 0.000 2.160 122 G HA2 -0.407 nan 3.960 nan 0.000 0.251 122 G HA3 -0.407 nan 3.960 nan 0.000 0.251 122 G C 0.717 175.638 174.900 0.035 0.000 1.008 122 G CA 1.096 46.211 45.100 0.026 0.000 0.724 122 G HN 0.434 8.744 8.290 0.034 0.000 0.514 123 S N 0.223 115.948 115.700 0.041 0.000 2.420 123 S HA -0.376 nan 4.470 nan 0.000 0.237 123 S C 2.031 176.650 174.600 0.032 0.000 1.023 123 S CA 3.160 61.384 58.200 0.040 0.000 0.991 123 S CB -0.580 62.642 63.200 0.036 0.000 0.792 123 S HN -0.458 7.853 8.310 0.042 0.023 0.488 124 S N 4.501 120.220 115.700 0.031 0.000 2.380 124 S HA -0.328 nan 4.470 nan 0.000 0.229 124 S C 1.867 176.485 174.600 0.029 0.000 1.043 124 S CA 2.728 60.947 58.200 0.031 0.000 1.038 124 S CB -0.635 62.589 63.200 0.039 0.000 0.872 124 S HN 0.154 8.452 8.310 0.033 0.032 0.456 125 N N 1.229 119.945 118.700 0.026 0.000 2.515 125 N HA -0.062 nan 4.740 nan 0.000 0.185 125 N C 1.519 177.041 175.510 0.021 0.000 1.109 125 N CA 1.527 54.589 53.050 0.019 0.000 0.903 125 N CB -0.061 38.431 38.487 0.008 0.000 0.969 125 N HN -0.125 8.140 8.380 0.028 0.131 0.450 126 I N 0.772 121.357 120.570 0.026 0.000 2.264 126 I HA -0.489 nan 4.170 nan 0.000 0.248 126 I C 1.461 177.591 176.117 0.022 0.000 1.111 126 I CA 3.772 65.088 61.300 0.026 0.000 1.382 126 I CB -0.238 37.778 38.000 0.027 0.000 1.060 126 I HN 0.002 8.048 8.210 0.028 0.181 0.418 127 D N 0.307 120.720 120.400 0.022 0.000 2.182 127 D HA -0.198 nan 4.640 nan 0.000 0.201 127 D C 0.954 177.264 176.300 0.017 0.000 0.986 127 D CA 2.910 56.923 54.000 0.022 0.000 0.847 127 D CB -0.284 40.530 40.800 0.024 0.000 0.942 127 D HN 0.084 8.468 8.370 0.024 0.000 0.467 128 C N -2.539 116.770 119.300 0.015 0.000 2.578 128 C HA 0.147 nan 4.460 nan 0.000 0.285 128 C C 0.097 175.092 174.990 0.008 0.000 1.297 128 C CA -0.992 58.032 59.018 0.010 0.000 1.690 128 C CB -0.368 27.378 27.740 0.010 0.000 1.773 128 C HN -0.508 7.609 8.230 0.017 0.122 0.594 129 L N -1.930 119.300 121.223 0.011 0.000 3.678 129 L HA -0.426 nan 4.340 nan 0.000 0.425 129 L C -0.307 176.571 176.870 0.012 0.000 1.240 129 L CA 0.509 55.356 54.840 0.012 0.000 0.876 129 L CB -2.750 39.313 42.059 0.007 0.000 1.766 129 L HN -0.304 7.726 8.230 0.014 0.208 0.917 130 V N -1.785 118.136 119.914 0.012 0.000 2.743 130 V HA 0.097 nan 4.120 nan 0.000 0.301 130 V C 0.516 176.622 176.094 0.019 0.000 1.057 130 V CA -0.651 61.652 62.300 0.004 0.000 1.006 130 V CB 1.455 33.273 31.823 -0.008 0.000 1.024 130 V HN -0.610 7.589 8.190 0.015 0.000 0.473 131 S N 4.362 120.068 115.700 0.011 0.000 2.558 131 S HA -0.071 nan 4.470 nan 0.000 0.287 131 S C -1.789 172.827 174.600 0.026 0.000 1.321 131 S CA 1.527 59.741 58.200 0.023 0.000 1.048 131 S CB 0.506 63.698 63.200 -0.013 0.000 0.844 131 S HN 0.201 8.508 8.310 -0.004 0.000 0.512 132 V N 2.180 122.141 119.914 0.077 0.000 3.147 132 V HA 0.594 nan 4.120 nan 0.000 0.306 132 V C -1.796 174.368 176.094 0.118 0.000 1.209 132 V CA -0.536 61.834 62.300 0.118 0.000 1.023 132 V CB 4.913 36.839 31.823 0.171 0.000 1.059 132 V HN -0.436 7.816 8.190 0.104 0.000 0.435 133 G N 1.909 110.761 108.800 0.086 0.000 2.682 133 G HA2 0.645 nan 3.960 nan 0.000 0.303 133 G HA3 0.645 nan 3.960 nan 0.000 0.303 133 G C -2.996 171.981 174.900 0.128 0.000 1.341 133 G CA -0.065 44.988 45.100 -0.078 0.000 0.784 133 G HN -0.313 8.042 8.290 0.108 0.000 0.497 134 T N 1.346 115.971 114.554 0.118 0.000 2.881 134 T HA 0.746 nan 4.350 nan 0.000 0.290 134 T C -1.244 173.587 174.700 0.219 0.000 1.000 134 T CA -0.259 61.984 62.100 0.240 0.000 0.978 134 T CB 1.898 70.964 68.868 0.329 0.000 0.997 134 T HN 0.095 8.336 8.240 0.002 0.000 0.443 135 I N 4.698 125.400 120.570 0.221 0.000 2.603 135 I HA 0.982 nan 4.170 nan 0.000 0.300 135 I C -1.690 174.574 176.117 0.246 0.000 1.017 135 I CA -1.523 59.851 61.300 0.122 0.000 1.098 135 I CB 2.990 41.047 38.000 0.094 0.000 1.279 135 I HN 0.702 9.066 8.210 0.257 0.000 0.437 136 F N 1.533 121.578 119.950 0.158 0.000 2.668 136 F HA 0.883 nan 4.527 nan 0.000 0.309 136 F C -2.233 173.612 175.800 0.075 0.000 1.117 136 F CA -2.164 55.929 58.000 0.155 0.000 0.951 136 F CB 2.893 41.932 39.000 0.067 0.000 1.323 136 F HN 0.595 8.563 8.300 -0.553 0.000 0.451 137 G N -1.759 107.197 108.800 0.260 0.000 2.753 137 G HA2 0.692 nan 3.960 nan 0.000 0.297 137 G HA3 0.692 nan 3.960 nan 0.000 0.297 137 G C -3.042 171.843 174.900 -0.026 0.000 1.430 137 G CA -0.184 44.916 45.100 -0.001 0.000 1.040 137 G HN 0.553 9.062 8.290 0.366 0.000 0.530 138 I N 3.112 123.566 120.570 -0.193 0.000 2.418 138 I HA 0.671 nan 4.170 nan 0.000 0.287 138 I C -1.854 174.127 176.117 -0.228 0.000 1.008 138 I CA -1.128 60.117 61.300 -0.093 0.000 1.104 138 I CB 2.611 40.583 38.000 -0.048 0.000 1.264 138 I HN 0.683 8.715 8.210 -0.298 0.000 0.438 139 Y N 5.533 125.922 120.300 0.148 0.000 2.446 139 Y HA 0.517 nan 4.550 nan 0.000 0.338 139 Y C -1.595 174.400 175.900 0.158 0.000 1.055 139 Y CA -1.939 56.232 58.100 0.118 0.000 1.101 139 Y CB 2.957 41.463 38.460 0.077 0.000 1.221 139 Y HN 0.850 9.297 8.280 0.278 0.000 0.460 140 R N 1.832 122.477 120.500 0.240 0.000 2.357 140 R HA 0.296 nan 4.340 nan 0.000 0.296 140 R C -0.910 175.407 176.300 0.028 0.000 1.052 140 R CA -0.991 55.114 56.100 0.009 0.000 0.988 140 R CB 1.605 31.866 30.300 -0.066 0.000 1.025 140 R HN 0.596 9.012 8.270 0.244 0.000 0.469 141 K N 7.249 127.622 120.400 -0.046 0.000 2.395 141 K HA -0.178 nan 4.320 nan 0.000 0.283 141 K C -0.271 176.309 176.600 -0.033 0.000 1.068 141 K CA 1.223 57.495 56.287 -0.024 0.000 1.039 141 K CB 0.007 32.482 32.500 -0.042 0.000 0.924 141 K HN 0.377 8.546 8.250 -0.135 0.000 0.468 142 K N 6.297 126.690 120.400 -0.012 0.000 2.243 142 K HA -0.094 nan 4.320 nan 0.000 0.201 142 K C 0.264 176.854 176.600 -0.016 0.000 1.051 142 K CA 1.073 57.353 56.287 -0.011 0.000 0.970 142 K CB 0.331 32.831 32.500 -0.000 0.000 0.755 142 K HN 0.161 8.569 8.250 -0.004 -0.160 0.465 143 S N -1.635 114.054 115.700 -0.018 0.000 2.585 143 S HA 0.015 nan 4.470 nan 0.000 0.273 143 S C 0.606 175.195 174.600 -0.018 0.000 1.339 143 S CA -0.046 58.144 58.200 -0.017 0.000 1.028 143 S CB 0.787 63.977 63.200 -0.017 0.000 0.906 143 S HN -0.558 7.865 8.310 -0.019 -0.124 0.528 144 T N 4.032 118.577 114.554 -0.015 0.000 3.086 144 T HA 0.277 nan 4.350 nan 0.000 0.250 144 T C -0.439 174.254 174.700 -0.012 0.000 1.074 144 T CA 0.001 62.093 62.100 -0.014 0.000 0.988 144 T CB -0.014 68.847 68.868 -0.011 0.000 0.988 144 T HN 0.289 8.522 8.240 -0.013 0.000 0.530 145 D N 3.091 123.484 120.400 -0.012 0.000 2.384 145 D HA 0.056 nan 4.640 nan 0.000 0.244 145 D C -0.692 175.602 176.300 -0.010 0.000 1.251 145 D CA -0.807 53.186 54.000 -0.011 0.000 0.961 145 D CB 0.575 41.368 40.800 -0.012 0.000 1.116 145 D HN -0.645 7.640 8.370 -0.013 0.077 0.484 146 E N -0.142 120.053 120.200 -0.009 0.000 2.376 146 E HA -0.025 nan 4.350 nan 0.000 0.266 146 E C -1.690 174.905 176.600 -0.009 0.000 1.009 146 E CA -1.896 54.500 56.400 -0.008 0.000 0.902 146 E CB 0.415 30.110 29.700 -0.008 0.000 0.972 146 E HN 0.033 8.387 8.360 -0.010 0.000 0.439 147 P HA -0.136 nan 4.420 nan 0.000 0.258 147 P C -1.537 175.758 177.300 -0.008 0.000 1.172 147 P CA 0.536 63.633 63.100 -0.004 0.000 0.762 147 P CB 0.227 31.930 31.700 0.004 0.000 0.764 148 S N 4.674 120.367 115.700 -0.011 0.000 2.704 148 S HA 0.390 nan 4.470 nan 0.000 0.296 148 S C 0.709 175.300 174.600 -0.015 0.000 1.138 148 S CA -2.751 55.439 58.200 -0.018 0.000 0.875 148 S CB 2.894 66.080 63.200 -0.023 0.000 1.151 148 S HN -0.028 8.547 8.310 -0.011 -0.272 0.500 149 E N 1.401 121.589 120.200 -0.019 0.000 2.333 149 E HA -0.199 nan 4.350 nan 0.000 0.198 149 E C 1.365 177.947 176.600 -0.030 0.000 1.007 149 E CA 2.326 58.714 56.400 -0.018 0.000 0.845 149 E CB -1.041 28.645 29.700 -0.023 0.000 0.766 149 E HN 0.595 8.940 8.360 -0.025 0.000 0.507 150 K N -0.546 119.835 120.400 -0.032 0.000 2.519 150 K HA -0.215 nan 4.320 nan 0.000 0.196 150 K C 0.735 177.306 176.600 -0.049 0.000 1.041 150 K CA 1.936 58.200 56.287 -0.039 0.000 0.954 150 K CB -0.454 32.027 32.500 -0.032 0.000 0.774 150 K HN -0.656 7.531 8.250 -0.028 0.047 0.480 151 D N -1.906 118.469 120.400 -0.041 0.000 2.346 151 D HA 0.052 nan 4.640 nan 0.000 0.206 151 D C 0.276 176.523 176.300 -0.090 0.000 1.001 151 D CA 1.868 55.839 54.000 -0.048 0.000 0.871 151 D CB 0.391 41.182 40.800 -0.015 0.000 0.943 151 D HN -0.451 7.853 8.370 -0.028 0.050 0.518 152 A N -1.362 121.410 122.820 -0.079 0.000 2.016 152 A HA 0.009 nan 4.320 nan 0.000 0.217 152 A C 0.976 178.404 177.584 -0.259 0.000 1.162 152 A CA 1.779 53.746 52.037 -0.117 0.000 0.662 152 A CB 0.635 19.633 19.000 -0.004 0.000 0.812 152 A HN -0.373 7.634 8.150 -0.049 0.113 0.450 153 L N -1.360 119.753 121.223 -0.183 0.000 2.511 153 L HA -0.115 nan 4.340 nan 0.000 0.239 153 L C -0.665 176.072 176.870 -0.222 0.000 1.400 153 L CA -0.231 54.507 54.840 -0.170 0.000 1.226 153 L CB -2.220 39.783 42.059 -0.093 0.000 1.475 153 L HN -0.413 7.706 8.230 -0.128 0.034 0.428 154 Q N 0.735 120.282 119.800 -0.422 0.000 2.266 154 Q HA 0.457 nan 4.340 nan 0.000 0.261 154 Q C -1.980 173.896 176.000 -0.207 0.000 0.985 154 Q CA -3.635 51.957 55.803 -0.351 0.000 0.873 154 Q CB 1.661 30.085 28.738 -0.523 0.000 1.306 154 Q HN -0.163 7.667 8.270 -0.640 0.056 0.447 155 P HA -0.089 nan 4.420 nan 0.000 0.269 155 P C 0.283 177.706 177.300 0.205 0.000 1.215 155 P CA -0.156 62.987 63.100 0.070 0.000 0.780 155 P CB 0.807 32.545 31.700 0.063 0.000 0.898 156 G N 0.033 108.958 108.800 0.207 0.000 2.450 156 G HA2 -0.385 nan 3.960 nan 0.000 0.220 156 G HA3 -0.385 nan 3.960 nan 0.000 0.220 156 G C 1.477 176.516 174.900 0.232 0.000 1.130 156 G CA 1.596 46.843 45.100 0.244 0.000 0.760 156 G HN 0.657 9.036 8.290 0.148 0.000 0.557 157 R N 0.519 121.140 120.500 0.202 0.000 2.170 157 R HA -0.328 nan 4.340 nan 0.000 0.242 157 R C 1.019 177.437 176.300 0.197 0.000 1.145 157 R CA 2.844 59.061 56.100 0.195 0.000 0.984 157 R CB -0.058 30.323 30.300 0.136 0.000 0.869 157 R HN -0.259 8.091 8.270 0.169 0.022 0.455 158 N N -3.143 115.683 118.700 0.210 0.000 2.362 158 N HA 0.024 nan 4.740 nan 0.000 0.204 158 N C -0.299 175.307 175.510 0.160 0.000 1.166 158 N CA -0.395 52.779 53.050 0.207 0.000 0.831 158 N CB -0.106 38.523 38.487 0.235 0.000 1.008 158 N HN -0.432 8.054 8.380 0.246 0.042 0.472 159 L N -0.081 121.118 121.223 -0.040 0.000 2.367 159 L HA -0.086 nan 4.340 nan 0.000 0.275 159 L C 0.357 177.051 176.870 -0.293 0.000 1.129 159 L CA 0.584 55.167 54.840 -0.427 0.000 0.839 159 L CB 0.300 41.837 42.059 -0.870 0.000 1.133 159 L HN -0.592 7.570 8.230 0.029 0.085 0.453 160 V N 4.247 124.042 119.914 -0.198 0.000 2.346 160 V HA -0.191 nan 4.120 nan 0.000 0.244 160 V C -0.860 175.183 176.094 -0.086 0.000 1.037 160 V CA 2.877 65.150 62.300 -0.046 0.000 1.029 160 V CB 0.066 31.925 31.823 0.061 0.000 0.663 160 V HN 0.348 8.400 8.190 -0.231 0.000 0.454 161 A N -6.029 116.673 122.820 -0.197 0.000 2.594 161 A HA 0.726 nan 4.320 nan 0.000 0.295 161 A C -3.141 174.330 177.584 -0.188 0.000 1.071 161 A CA -0.832 51.147 52.037 -0.096 0.000 0.685 161 A CB 3.274 22.284 19.000 0.017 0.000 1.285 161 A HN -0.832 7.156 8.150 -0.271 0.000 0.405 162 A N -0.535 122.221 122.820 -0.106 0.000 2.609 162 A HA 1.018 nan 4.320 nan 0.000 0.291 162 A C -2.338 175.050 177.584 -0.327 0.000 1.096 162 A CA -1.140 50.772 52.037 -0.208 0.000 0.684 162 A CB 3.329 22.174 19.000 -0.259 0.000 1.282 162 A HN 0.827 9.003 8.150 0.043 0.000 0.412 163 G N -2.959 105.297 108.800 -0.907 0.000 2.325 163 G HA2 0.661 nan 3.960 nan 0.000 0.295 163 G HA3 0.661 nan 3.960 nan 0.000 0.295 163 G C -3.390 170.935 174.900 -0.957 0.000 1.274 163 G CA 1.077 45.689 45.100 -0.814 0.000 0.857 163 G HN -0.036 7.579 8.290 -1.124 0.000 0.499 164 Y N -5.351 114.645 120.300 -0.507 0.000 2.656 164 Y HA 0.894 nan 4.550 nan 0.000 0.334 164 Y C -3.065 172.773 175.900 -0.102 0.000 1.179 164 Y CA -2.425 55.513 58.100 -0.270 0.000 1.050 164 Y CB 2.453 40.783 38.460 -0.217 0.000 1.308 164 Y HN 0.178 8.072 8.280 -0.642 0.000 0.456 165 A N -1.460 121.439 122.820 0.131 0.000 2.365 165 A HA 0.910 nan 4.320 nan 0.000 0.318 165 A C -2.957 174.475 177.584 -0.252 0.000 1.091 165 A CA -1.972 50.032 52.037 -0.054 0.000 0.763 165 A CB 2.718 21.699 19.000 -0.032 0.000 1.248 165 A HN 0.711 8.960 8.150 0.164 0.000 0.442 166 L N 2.139 123.159 121.223 -0.339 0.000 2.381 166 L HA 0.716 nan 4.340 nan 0.000 0.274 166 L C -2.357 174.234 176.870 -0.464 0.000 0.988 166 L CA -1.427 53.174 54.840 -0.397 0.000 0.824 166 L CB 4.082 46.006 42.059 -0.226 0.000 1.263 166 L HN 0.717 8.700 8.230 -0.248 0.099 0.410 167 Y N 5.776 126.100 120.300 0.040 0.000 2.880 167 Y HA 0.393 nan 4.550 nan 0.000 0.329 167 Y C -0.459 175.452 175.900 0.019 0.000 1.156 167 Y CA -1.815 56.307 58.100 0.037 0.000 1.348 167 Y CB -1.558 36.924 38.460 0.037 0.000 1.280 167 Y HN 0.819 8.843 8.280 -0.427 0.000 0.516 168 G N 1.323 110.164 108.800 0.069 0.000 3.310 168 G HA2 0.290 nan 3.960 nan 0.000 0.176 168 G HA3 0.290 nan 3.960 nan 0.000 0.176 168 G C -0.244 174.690 174.900 0.057 0.000 1.307 168 G CA -1.078 44.051 45.100 0.049 0.000 0.935 168 G HN -0.051 8.273 8.290 0.056 0.000 0.628 169 S N 0.002 115.728 115.700 0.043 0.000 2.419 169 S HA -0.120 nan 4.470 nan 0.000 0.233 169 S C 0.146 174.771 174.600 0.043 0.000 1.016 169 S CA 2.287 60.510 58.200 0.038 0.000 0.974 169 S CB 0.338 63.556 63.200 0.030 0.000 0.786 169 S HN 0.264 8.598 8.310 0.040 0.000 0.492 170 A N 0.377 123.229 122.820 0.052 0.000 2.532 170 A HA 0.299 nan 4.320 nan 0.000 0.290 170 A C -1.944 175.686 177.584 0.076 0.000 1.143 170 A CA -0.612 51.459 52.037 0.057 0.000 0.728 170 A CB 2.333 21.363 19.000 0.050 0.000 1.317 170 A HN -0.782 7.367 8.150 0.053 0.032 0.414 171 T N 1.068 115.680 114.554 0.098 0.000 2.795 171 T HA 0.655 nan 4.350 nan 0.000 0.282 171 T C -1.869 172.933 174.700 0.171 0.000 0.980 171 T CA 0.333 62.517 62.100 0.140 0.000 1.012 171 T CB 0.713 69.719 68.868 0.231 0.000 0.936 171 T HN 0.477 8.764 8.240 0.079 0.000 0.457 172 M N 6.475 126.140 119.600 0.107 0.000 2.457 172 M HA 0.842 nan 4.480 nan 0.000 0.300 172 M C -2.857 173.453 176.300 0.017 0.000 1.141 172 M CA -0.930 54.431 55.300 0.102 0.000 0.901 172 M CB 4.192 36.773 32.600 -0.032 0.000 1.687 172 M HN 0.527 8.818 8.290 0.003 0.000 0.449 173 L N 4.876 126.088 121.223 -0.019 0.000 2.322 173 L HA 0.819 nan 4.340 nan 0.000 0.281 173 L C -2.598 174.166 176.870 -0.177 0.000 1.014 173 L CA -1.171 53.544 54.840 -0.208 0.000 0.815 173 L CB 3.545 45.250 42.059 -0.590 0.000 1.247 173 L HN 0.732 8.907 8.230 0.089 0.108 0.421 174 V N 6.208 125.890 119.914 -0.387 0.000 2.409 174 V HA 0.657 nan 4.120 nan 0.000 0.291 174 V C -2.103 173.831 176.094 -0.267 0.000 1.020 174 V CA -1.346 60.709 62.300 -0.409 0.000 0.848 174 V CB 1.752 33.043 31.823 -0.887 0.000 0.990 174 V HN 0.880 8.770 8.190 -0.500 0.000 0.430 175 L N 8.827 130.027 121.223 -0.037 0.000 2.356 175 L HA 0.928 nan 4.340 nan 0.000 0.277 175 L C -2.779 174.144 176.870 0.088 0.000 0.996 175 L CA -1.606 53.279 54.840 0.075 0.000 0.822 175 L CB 4.106 46.276 42.059 0.184 0.000 1.256 175 L HN 0.461 8.697 8.230 0.009 0.000 0.413 176 A N 6.348 129.233 122.820 0.109 0.000 2.343 176 A HA 0.942 nan 4.320 nan 0.000 0.316 176 A C -2.286 175.485 177.584 0.311 0.000 1.104 176 A CA -1.331 50.809 52.037 0.173 0.000 0.768 176 A CB 2.593 21.705 19.000 0.187 0.000 1.213 176 A HN 0.999 9.207 8.150 0.096 0.000 0.456 177 M N 1.201 120.968 119.600 0.278 0.000 2.843 177 M HA 0.390 nan 4.480 nan 0.000 0.273 177 M C -0.092 176.338 176.300 0.218 0.000 1.286 177 M CA -0.664 54.813 55.300 0.294 0.000 0.807 177 M CB 4.384 37.095 32.600 0.185 0.000 1.684 177 M HN 0.100 8.503 8.290 0.189 0.000 0.458 178 D N 1.705 122.226 120.400 0.201 0.000 2.191 178 D HA -0.314 nan 4.640 nan 0.000 0.195 178 D C 1.871 178.210 176.300 0.065 0.000 1.003 178 D CA 3.367 57.438 54.000 0.119 0.000 0.867 178 D CB -0.157 40.709 40.800 0.110 0.000 0.926 178 D HN 0.693 9.200 8.370 0.229 0.000 0.450 179 C N -6.027 113.320 119.300 0.077 0.000 2.448 179 C HA 0.241 nan 4.460 nan 0.000 0.280 179 C C 0.831 175.853 174.990 0.052 0.000 1.398 179 C CA -0.585 58.472 59.018 0.064 0.000 1.774 179 C CB -1.183 26.608 27.740 0.084 0.000 1.888 179 C HN 0.108 8.373 8.230 0.098 0.023 0.519 180 G N 0.714 109.544 108.800 0.050 0.000 2.340 180 G HA2 -0.122 nan 3.960 nan 0.000 0.282 180 G HA3 -0.122 nan 3.960 nan 0.000 0.282 180 G C -2.881 172.037 174.900 0.031 0.000 1.312 180 G CA -0.558 44.551 45.100 0.014 0.000 0.942 180 G HN -0.519 7.681 8.290 0.072 0.133 0.495 181 V N 0.442 120.352 119.914 -0.006 0.000 2.427 181 V HA 0.490 nan 4.120 nan 0.000 0.286 181 V C -1.236 174.817 176.094 -0.067 0.000 1.034 181 V CA -1.206 61.080 62.300 -0.023 0.000 0.893 181 V CB 1.373 33.170 31.823 -0.044 0.000 0.982 181 V HN 0.368 8.546 8.190 -0.021 0.000 0.452 182 N N 5.809 124.443 118.700 -0.110 0.000 2.352 182 N HA 0.613 nan 4.740 nan 0.000 0.291 182 N C -1.687 173.571 175.510 -0.420 0.000 1.040 182 N CA -0.359 52.499 53.050 -0.321 0.000 0.864 182 N CB 4.380 42.568 38.487 -0.499 0.000 1.440 182 N HN 0.352 8.705 8.380 -0.045 0.000 0.483 183 C N 2.252 121.275 119.300 -0.460 0.000 2.405 183 C HA 0.857 nan 4.460 nan 0.000 0.365 183 C C -1.084 173.540 174.990 -0.611 0.000 1.233 183 C CA -0.085 58.724 59.018 -0.349 0.000 2.230 183 C CB 0.372 28.018 27.740 -0.158 0.000 2.443 183 C HN 0.773 8.749 8.230 -0.423 0.000 0.556 184 F N 1.805 121.684 119.950 -0.119 0.000 2.569 184 F HA 0.621 nan 4.527 nan 0.000 0.312 184 F C -2.118 173.749 175.800 0.112 0.000 1.109 184 F CA -1.275 56.698 58.000 -0.045 0.000 0.919 184 F CB 4.334 43.254 39.000 -0.133 0.000 1.211 184 F HN 0.952 9.258 8.300 0.009 0.000 0.446 185 M N 2.481 122.285 119.600 0.340 0.000 2.364 185 M HA 0.732 nan 4.480 nan 0.000 0.334 185 M C -2.168 174.289 176.300 0.262 0.000 1.107 185 M CA -1.732 53.731 55.300 0.272 0.000 0.988 185 M CB 3.590 36.265 32.600 0.125 0.000 1.673 185 M HN 0.858 9.229 8.290 0.309 0.104 0.441 186 L N 5.237 126.505 121.223 0.076 0.000 2.281 186 L HA 0.386 nan 4.340 nan 0.000 0.285 186 L C -1.566 175.202 176.870 -0.171 0.000 1.074 186 L CA -0.303 54.331 54.840 -0.343 0.000 0.817 186 L CB 1.087 42.828 42.059 -0.530 0.000 1.168 186 L HN 0.664 8.972 8.230 0.131 0.000 0.434 187 D N 8.444 128.746 120.400 -0.163 0.000 2.380 187 D HA 0.331 nan 4.640 nan 0.000 0.230 187 D C -0.759 175.474 176.300 -0.112 0.000 1.154 187 D CA -3.168 50.777 54.000 -0.092 0.000 0.859 187 D CB 1.817 42.585 40.800 -0.053 0.000 1.045 187 D HN 0.418 8.674 8.370 -0.190 0.000 0.495 188 P HA -0.123 nan 4.420 nan 0.000 0.220 188 P C -0.033 177.232 177.300 -0.059 0.000 1.148 188 P CA 1.255 64.307 63.100 -0.079 0.000 0.803 188 P CB 0.052 31.721 31.700 -0.052 0.000 0.782 189 A N -1.250 121.543 122.820 -0.046 0.000 2.015 189 A HA -0.149 nan 4.320 nan 0.000 0.219 189 A C 1.074 178.637 177.584 -0.036 0.000 1.163 189 A CA 1.791 53.808 52.037 -0.034 0.000 0.646 189 A CB 0.274 19.259 19.000 -0.024 0.000 0.806 189 A HN -0.117 8.133 8.150 -0.043 -0.126 0.448 190 I N -10.290 110.252 120.570 -0.047 0.000 4.338 190 I HA 0.317 nan 4.170 nan 0.000 0.329 190 I C 0.694 176.775 176.117 -0.060 0.000 1.378 190 I CA -1.057 60.218 61.300 -0.042 0.000 1.170 190 I CB 1.297 39.280 38.000 -0.028 0.000 1.206 190 I HN -0.580 7.567 8.210 -0.059 0.028 0.432 191 G N 1.187 109.928 108.800 -0.097 0.000 2.295 191 G HA2 -0.420 nan 3.960 nan 0.000 0.287 191 G HA3 -0.420 nan 3.960 nan 0.000 0.287 191 G C -1.372 173.444 174.900 -0.141 0.000 1.055 191 G CA 0.891 45.910 45.100 -0.134 0.000 0.922 191 G HN 0.044 8.273 8.290 -0.103 0.000 0.503 192 E N -1.709 118.397 120.200 -0.157 0.000 2.288 192 E HA 0.391 nan 4.350 nan 0.000 0.268 192 E C -1.835 174.686 176.600 -0.131 0.000 0.885 192 E CA -2.202 54.150 56.400 -0.079 0.000 0.767 192 E CB 4.355 34.053 29.700 -0.003 0.000 1.220 192 E HN -0.866 7.388 8.360 -0.176 0.000 0.427 193 F N 1.078 121.040 119.950 0.020 0.000 2.405 193 F HA 0.489 nan 4.527 nan 0.000 0.355 193 F C -0.429 175.454 175.800 0.139 0.000 1.121 193 F CA -0.411 57.626 58.000 0.062 0.000 1.112 193 F CB 1.296 40.289 39.000 -0.011 0.000 1.126 193 F HN 0.457 8.904 8.300 0.245 0.000 0.481 194 I N 3.876 124.648 120.570 0.337 0.000 2.437 194 I HA 0.377 nan 4.170 nan 0.000 0.298 194 I C -1.498 174.774 176.117 0.257 0.000 0.984 194 I CA -1.222 60.227 61.300 0.248 0.000 1.214 194 I CB 2.922 40.995 38.000 0.122 0.000 1.365 194 I HN 0.831 9.220 8.210 0.298 0.000 0.469 195 L N 7.975 129.289 121.223 0.151 0.000 2.433 195 L HA 0.058 nan 4.340 nan 0.000 0.275 195 L C -0.980 175.771 176.870 -0.197 0.000 1.128 195 L CA 1.075 55.753 54.840 -0.269 0.000 0.875 195 L CB -0.105 41.805 42.059 -0.247 0.000 1.171 195 L HN 0.152 8.496 8.230 0.189 0.000 0.463 196 V N 2.186 121.949 119.914 -0.251 0.000 3.604 196 V HA 0.382 nan 4.120 nan 0.000 0.277 196 V C -0.066 175.933 176.094 -0.159 0.000 1.399 196 V CA -0.241 61.977 62.300 -0.137 0.000 1.034 196 V CB 0.841 32.627 31.823 -0.063 0.000 0.824 196 V HN 0.154 8.109 8.190 -0.391 0.000 0.439 197 D N 1.094 121.346 120.400 -0.247 0.000 2.470 197 D HA 0.290 nan 4.640 nan 0.000 0.233 197 D C -2.421 173.725 176.300 -0.257 0.000 1.372 197 D CA -0.045 53.840 54.000 -0.192 0.000 0.994 197 D CB 2.919 43.633 40.800 -0.143 0.000 1.377 197 D HN -0.596 7.545 8.370 -0.383 0.000 0.586 198 K N 1.922 122.203 120.400 -0.199 0.000 2.164 198 K HA 0.420 nan 4.320 nan 0.000 0.258 198 K C -0.336 176.198 176.600 -0.110 0.000 0.951 198 K CA -1.330 54.840 56.287 -0.194 0.000 0.844 198 K CB 1.125 33.535 32.500 -0.151 0.000 1.099 198 K HN -0.036 8.128 8.250 -0.144 0.000 0.435 199 D N 0.335 120.682 120.400 -0.089 0.000 2.718 199 D HA -0.303 nan 4.640 nan 0.000 0.242 199 D C 0.157 176.425 176.300 -0.053 0.000 1.123 199 D CA 0.874 54.846 54.000 -0.046 0.000 0.690 199 D CB -0.592 40.196 40.800 -0.021 0.000 1.059 199 D HN -0.153 8.148 8.370 -0.116 0.000 0.429 200 V N -2.244 117.629 119.914 -0.069 0.000 2.585 200 V HA -0.200 nan 4.120 nan 0.000 0.296 200 V C -1.133 174.933 176.094 -0.046 0.000 1.035 200 V CA 0.865 63.128 62.300 -0.062 0.000 1.084 200 V CB 0.285 32.067 31.823 -0.069 0.000 0.953 200 V HN -0.314 7.827 8.190 -0.082 0.000 0.483 201 K N 3.886 124.261 120.400 -0.042 0.000 2.375 201 K HA 0.565 nan 4.320 nan 0.000 0.249 201 K C -1.150 175.431 176.600 -0.033 0.000 0.942 201 K CA -1.800 54.467 56.287 -0.034 0.000 0.806 201 K CB 3.126 35.608 32.500 -0.031 0.000 1.227 201 K HN -0.209 8.014 8.250 -0.045 0.000 0.430 202 I N 0.981 121.536 120.570 -0.025 0.000 2.577 202 I HA 0.128 nan 4.170 nan 0.000 0.300 202 I C -0.463 175.639 176.117 -0.025 0.000 0.990 202 I CA -1.513 59.773 61.300 -0.022 0.000 1.283 202 I CB 2.048 40.046 38.000 -0.004 0.000 1.411 202 I HN 0.561 8.758 8.210 -0.021 0.000 0.515 203 K N 6.748 127.125 120.400 -0.038 0.000 2.524 203 K HA -0.155 nan 4.320 nan 0.000 0.279 203 K C -0.002 176.590 176.600 -0.013 0.000 0.993 203 K CA 1.061 57.321 56.287 -0.045 0.000 1.030 203 K CB 0.556 33.007 32.500 -0.083 0.000 0.891 203 K HN 0.503 8.726 8.250 -0.045 0.000 0.488 204 K N 2.667 123.061 120.400 -0.010 0.000 2.097 204 K HA -0.264 nan 4.320 nan 0.000 0.205 204 K C -0.329 176.293 176.600 0.036 0.000 1.050 204 K CA 2.461 58.755 56.287 0.012 0.000 0.938 204 K CB 0.575 33.079 32.500 0.008 0.000 0.718 204 K HN 0.406 8.642 8.250 -0.023 0.000 0.442 205 K N -4.858 115.561 120.400 0.032 0.000 2.498 205 K HA 0.315 nan 4.320 nan 0.000 0.254 205 K C -1.899 174.717 176.600 0.026 0.000 0.933 205 K CA -1.352 54.979 56.287 0.073 0.000 0.806 205 K CB 3.114 35.667 32.500 0.088 0.000 1.301 205 K HN -0.746 7.493 8.250 0.004 0.013 0.432 206 G N 1.724 110.554 108.800 0.051 0.000 3.140 206 G HA2 0.502 nan 3.960 nan 0.000 0.271 206 G HA3 0.502 nan 3.960 nan 0.000 0.271 206 G C -1.765 173.039 174.900 -0.160 0.000 1.370 206 G CA -0.830 44.252 45.100 -0.030 0.000 1.014 206 G HN 0.129 8.774 8.290 0.143 -0.269 0.541 207 K N -2.383 117.924 120.400 -0.155 0.000 2.438 207 K HA 0.294 nan 4.320 nan 0.000 0.205 207 K C -1.051 175.380 176.600 -0.282 0.000 1.033 207 K CA -0.400 55.606 56.287 -0.469 0.000 1.089 207 K CB 0.983 33.370 32.500 -0.188 0.000 0.857 207 K HN 0.250 8.532 8.250 0.054 0.000 0.522 208 I N -1.035 119.566 120.570 0.052 0.000 2.689 208 I HA 0.636 nan 4.170 nan 0.000 0.299 208 I C -2.118 174.205 176.117 0.343 0.000 1.059 208 I CA -1.885 59.507 61.300 0.153 0.000 1.055 208 I CB 4.295 42.315 38.000 0.034 0.000 1.243 208 I HN -0.782 7.501 8.210 0.121 0.000 0.425 209 Y N 3.005 123.436 120.300 0.218 0.000 2.446 209 Y HA 0.688 nan 4.550 nan 0.000 0.345 209 Y C -2.171 173.805 175.900 0.128 0.000 0.984 209 Y CA -3.156 55.061 58.100 0.195 0.000 1.058 209 Y CB 2.222 40.786 38.460 0.174 0.000 1.220 209 Y HN 0.824 9.088 8.280 -0.026 0.000 0.455 210 S N 2.210 117.967 115.700 0.095 0.000 2.552 210 S HA 0.431 nan 4.470 nan 0.000 0.314 210 S C -2.059 172.501 174.600 -0.065 0.000 1.099 210 S CA -0.451 57.805 58.200 0.094 0.000 1.070 210 S CB 1.355 64.813 63.200 0.431 0.000 0.998 210 S HN 0.551 8.971 8.310 0.184 0.000 0.474 211 L N -0.560 120.514 121.223 -0.247 0.000 2.775 211 L HA 0.416 nan 4.340 nan 0.000 0.263 211 L C -2.578 173.710 176.870 -0.969 0.000 1.017 211 L CA -0.724 53.776 54.840 -0.566 0.000 0.891 211 L CB 3.674 45.504 42.059 -0.381 0.000 1.482 211 L HN -0.366 7.716 8.230 -0.247 0.000 0.410 212 N N -0.047 117.927 118.700 -1.210 0.000 2.415 212 N HA -0.012 nan 4.740 nan 0.000 0.250 212 N C 0.643 175.826 175.510 -0.545 0.000 1.127 212 N CA -0.717 51.629 53.050 -1.174 0.000 0.945 212 N CB -0.453 37.286 38.487 -1.247 0.000 1.196 212 N HN 0.454 8.217 8.380 -1.029 0.000 0.499 213 E N 6.465 126.485 120.200 -0.300 0.000 2.516 213 E HA -0.206 nan 4.350 nan 0.000 0.199 213 E C 0.924 177.396 176.600 -0.213 0.000 1.069 213 E CA 1.800 58.160 56.400 -0.068 0.000 0.876 213 E CB -0.351 29.361 29.700 0.019 0.000 0.843 213 E HN 0.118 8.268 8.360 -0.351 0.000 0.530 214 A N 0.442 123.072 122.820 -0.317 0.000 1.978 214 A HA -0.182 nan 4.320 nan 0.000 0.220 214 A C 1.525 178.969 177.584 -0.234 0.000 1.170 214 A CA 2.504 54.386 52.037 -0.258 0.000 0.636 214 A CB -0.417 18.418 19.000 -0.275 0.000 0.810 214 A HN -0.610 7.438 8.150 -0.386 -0.129 0.448 215 Y N -3.980 116.082 120.300 -0.396 0.000 2.470 215 Y HA -0.007 nan 4.550 nan 0.000 0.302 215 Y C 0.946 176.188 175.900 -1.096 0.000 1.194 215 Y CA -2.969 54.791 58.100 -0.566 0.000 1.271 215 Y CB -2.459 35.741 38.460 -0.433 0.000 1.092 215 Y HN -0.681 7.226 8.280 -0.577 0.027 0.513 216 A N 1.119 123.450 122.820 -0.816 0.000 1.927 216 A HA -0.420 nan 4.320 nan 0.000 0.220 216 A C 1.411 178.763 177.584 -0.387 0.000 1.185 216 A CA 3.476 55.091 52.037 -0.704 0.000 0.639 216 A CB -0.900 17.966 19.000 -0.223 0.000 0.820 216 A HN -0.234 7.435 8.150 -0.505 0.178 0.451 217 K N -3.603 116.658 120.400 -0.232 0.000 2.362 217 K HA -0.172 nan 4.320 nan 0.000 0.200 217 K C 0.475 177.025 176.600 -0.082 0.000 1.046 217 K CA 2.351 58.574 56.287 -0.107 0.000 0.952 217 K CB -0.326 32.133 32.500 -0.067 0.000 0.753 217 K HN 0.047 8.152 8.250 -0.224 0.011 0.466 218 D N -1.239 119.079 120.400 -0.136 0.000 2.395 218 D HA 0.211 nan 4.640 nan 0.000 0.213 218 D C -1.396 174.949 176.300 0.075 0.000 1.110 218 D CA -0.448 53.524 54.000 -0.048 0.000 0.835 218 D CB 0.575 41.326 40.800 -0.081 0.000 0.965 218 D HN -0.177 7.865 8.370 -0.266 0.168 0.505 219 F N -0.060 119.917 119.950 0.046 0.000 2.450 219 F HA -0.078 nan 4.527 nan 0.000 0.339 219 F C 0.724 176.546 175.800 0.037 0.000 1.146 219 F CA -0.768 57.262 58.000 0.050 0.000 1.267 219 F CB 0.324 39.358 39.000 0.056 0.000 1.178 219 F HN -0.668 7.445 8.300 -0.036 0.166 0.585 220 D N 3.477 124.036 120.400 0.264 0.000 2.389 220 D HA 0.247 nan 4.640 nan 0.000 0.247 220 D C -0.318 176.019 176.300 0.062 0.000 1.128 220 D CA -2.222 51.856 54.000 0.130 0.000 0.884 220 D CB 1.051 41.932 40.800 0.135 0.000 1.194 220 D HN 0.257 8.793 8.370 0.276 0.000 0.441 221 P HA -0.306 nan 4.420 nan 0.000 0.218 221 P C 0.429 177.555 177.300 -0.290 0.000 1.152 221 P CA 2.671 65.713 63.100 -0.098 0.000 0.857 221 P CB -0.003 31.652 31.700 -0.076 0.000 0.787 222 A N -3.588 118.963 122.820 -0.448 0.000 1.929 222 A HA -0.159 nan 4.320 nan 0.000 0.216 222 A C 2.345 179.848 177.584 -0.136 0.000 1.176 222 A CA 2.933 54.671 52.037 -0.499 0.000 0.628 222 A CB -0.416 18.347 19.000 -0.394 0.000 0.816 222 A HN -0.644 7.589 8.150 -0.326 -0.278 0.444 223 V N -1.166 118.759 119.914 0.018 0.000 2.307 223 V HA -0.482 nan 4.120 nan 0.000 0.245 223 V C 1.941 178.035 176.094 -0.001 0.000 1.045 223 V CA 4.672 67.014 62.300 0.071 0.000 1.024 223 V CB -0.873 30.850 31.823 -0.166 0.000 0.651 223 V HN 0.070 8.319 8.190 0.012 -0.052 0.449 224 T N 1.520 116.087 114.554 0.020 0.000 2.665 224 T HA -0.467 nan 4.350 nan 0.000 0.268 224 T C 1.764 176.487 174.700 0.038 0.000 1.035 224 T CA 4.808 66.960 62.100 0.087 0.000 1.151 224 T CB -0.617 68.316 68.868 0.109 0.000 0.862 224 T HN -0.007 8.253 8.240 0.033 0.000 0.438 225 E N 1.518 121.719 120.200 0.002 0.000 2.047 225 E HA -0.349 nan 4.350 nan 0.000 0.191 225 E C 1.543 178.135 176.600 -0.013 0.000 0.987 225 E CA 2.898 59.300 56.400 0.002 0.000 0.799 225 E CB 0.036 29.740 29.700 0.006 0.000 0.752 225 E HN -0.369 7.968 8.360 -0.038 0.000 0.449 226 Y N 0.255 120.499 120.300 -0.094 0.000 2.207 226 Y HA -0.382 nan 4.550 nan 0.000 0.287 226 Y C 2.209 178.011 175.900 -0.164 0.000 1.156 226 Y CA 3.345 61.387 58.100 -0.097 0.000 1.182 226 Y CB -0.001 38.472 38.460 0.022 0.000 0.979 226 Y HN -0.386 7.959 8.280 0.108 0.000 0.521 227 I N -2.433 117.989 120.570 -0.247 0.000 2.252 227 I HA -0.584 nan 4.170 nan 0.000 0.245 227 I C 2.055 177.915 176.117 -0.429 0.000 1.102 227 I CA 3.902 64.941 61.300 -0.434 0.000 1.385 227 I CB -0.503 37.384 38.000 -0.189 0.000 1.064 227 I HN -0.298 7.884 8.210 -0.047 0.000 0.414 228 Q N 0.157 119.840 119.800 -0.194 0.000 2.084 228 Q HA -0.376 nan 4.340 nan 0.000 0.202 228 Q C 2.287 178.220 176.000 -0.111 0.000 0.978 228 Q CA 3.640 59.416 55.803 -0.045 0.000 0.844 228 Q CB -0.468 28.314 28.738 0.073 0.000 0.898 228 Q HN -0.504 7.673 8.270 -0.128 0.016 0.426 229 R N -3.419 116.949 120.500 -0.219 0.000 2.159 229 R HA -0.331 nan 4.340 nan 0.000 0.237 229 R C 1.168 177.230 176.300 -0.395 0.000 1.131 229 R CA 2.925 58.870 56.100 -0.259 0.000 0.982 229 R CB -0.074 30.042 30.300 -0.306 0.000 0.868 229 R HN -0.260 7.879 8.270 -0.218 0.000 0.453 230 K N -3.522 116.514 120.400 -0.607 0.000 2.262 230 K HA 0.005 nan 4.320 nan 0.000 0.200 230 K C 1.739 178.096 176.600 -0.406 0.000 1.049 230 K CA 1.157 57.057 56.287 -0.645 0.000 0.979 230 K CB -0.136 31.757 32.500 -1.012 0.000 0.773 230 K HN -0.421 7.269 8.250 -0.685 0.149 0.474 231 K N -1.304 118.824 120.400 -0.452 0.000 2.211 231 K HA -0.066 nan 4.320 nan 0.000 0.201 231 K C 0.733 176.889 176.600 -0.740 0.000 1.052 231 K CA 2.510 58.453 56.287 -0.574 0.000 0.973 231 K CB 1.034 33.079 32.500 -0.759 0.000 0.766 231 K HN -0.478 7.388 8.250 -0.451 0.113 0.466 232 F N -1.048 118.852 119.950 -0.084 0.000 2.809 232 F HA 0.346 nan 4.527 nan 0.000 0.369 232 F C -2.484 173.276 175.800 -0.066 0.000 1.225 232 F CA -3.053 54.915 58.000 -0.053 0.000 1.201 232 F CB 0.487 39.459 39.000 -0.046 0.000 1.527 232 F HN -0.228 7.967 8.300 -0.176 0.000 0.565 233 P HA 0.200 nan 4.420 nan 0.000 0.271 233 P C -1.083 176.237 177.300 0.033 0.000 1.220 233 P CA -1.759 61.345 63.100 0.008 0.000 0.768 233 P CB 0.024 31.732 31.700 0.013 0.000 0.848 234 P HA -0.229 nan 4.420 nan 0.000 0.215 234 P C -0.749 176.562 177.300 0.017 0.000 1.157 234 P CA 2.461 65.570 63.100 0.014 0.000 0.868 234 P CB -0.412 31.288 31.700 0.001 0.000 0.788 235 D N -4.064 116.346 120.400 0.016 0.000 2.323 235 D HA -0.123 nan 4.640 nan 0.000 0.239 235 D C -0.303 176.013 176.300 0.027 0.000 1.129 235 D CA -0.828 53.184 54.000 0.020 0.000 0.865 235 D CB -1.204 39.609 40.800 0.021 0.000 0.913 235 D HN -0.029 8.348 8.370 0.012 0.000 0.517 236 N N -0.388 118.332 118.700 0.033 0.000 2.702 236 N HA -0.406 nan 4.740 nan 0.000 0.255 236 N C -0.820 174.714 175.510 0.040 0.000 0.983 236 N CA 0.996 54.069 53.050 0.039 0.000 0.768 236 N CB -1.182 37.326 38.487 0.035 0.000 0.918 236 N HN -0.023 8.169 8.380 0.033 0.207 0.540 237 S N -1.203 114.524 115.700 0.046 0.000 2.652 237 S HA 0.067 nan 4.470 nan 0.000 0.267 237 S C -0.844 173.792 174.600 0.060 0.000 1.201 237 S CA -0.330 57.903 58.200 0.054 0.000 0.996 237 S CB 1.554 64.796 63.200 0.070 0.000 1.054 237 S HN -0.451 7.863 8.310 0.044 0.022 0.561 238 A N 0.231 123.090 122.820 0.065 0.000 2.477 238 A HA 0.166 nan 4.320 nan 0.000 0.246 238 A C -1.451 176.196 177.584 0.105 0.000 1.078 238 A CA -1.649 50.425 52.037 0.062 0.000 0.770 238 A CB -0.839 18.186 19.000 0.042 0.000 1.011 238 A HN 0.127 8.315 8.150 0.064 0.000 0.494 239 P HA -0.011 nan 4.420 nan 0.000 0.268 239 P C -1.519 175.905 177.300 0.206 0.000 1.205 239 P CA -0.359 62.797 63.100 0.094 0.000 0.771 239 P CB 0.432 32.127 31.700 -0.008 0.000 0.858 240 Y N 2.911 123.222 120.300 0.018 0.000 2.411 240 Y HA -0.143 nan 4.550 nan 0.000 0.333 240 Y C 0.714 176.737 175.900 0.205 0.000 1.186 240 Y CA 1.026 59.203 58.100 0.129 0.000 1.381 240 Y CB 0.768 39.334 38.460 0.176 0.000 1.273 240 Y HN 0.111 8.570 8.280 0.299 0.000 0.546 241 G N 1.898 110.808 108.800 0.184 0.000 2.432 241 G HA2 0.021 nan 3.960 nan 0.000 0.257 241 G HA3 0.021 nan 3.960 nan 0.000 0.257 241 G C -2.376 172.478 174.900 -0.076 0.000 1.238 241 G CA -0.439 44.695 45.100 0.057 0.000 0.838 241 G HN 0.515 8.851 8.290 0.076 0.000 0.547 242 A N 3.092 125.780 122.820 -0.221 0.000 2.306 242 A HA 0.719 nan 4.320 nan 0.000 0.314 242 A C -0.838 176.580 177.584 -0.277 0.000 1.164 242 A CA -0.552 51.166 52.037 -0.532 0.000 0.822 242 A CB 1.400 20.137 19.000 -0.437 0.000 1.130 242 A HN 0.053 8.136 8.150 -0.111 0.000 0.496 243 R N 1.394 121.750 120.500 -0.241 0.000 2.522 243 R HA 0.211 nan 4.340 nan 0.000 0.273 243 R C -2.513 173.814 176.300 0.044 0.000 1.133 243 R CA -0.589 55.456 56.100 -0.092 0.000 0.969 243 R CB 4.126 34.370 30.300 -0.092 0.000 1.235 243 R HN 0.176 8.241 8.270 -0.342 0.000 0.433 244 Y N 3.502 123.752 120.300 -0.083 0.000 2.379 244 Y HA 0.078 nan 4.550 nan 0.000 0.342 244 Y C -1.392 174.498 175.900 -0.017 0.000 1.126 244 Y CA -0.339 57.742 58.100 -0.032 0.000 1.310 244 Y CB 0.196 38.620 38.460 -0.060 0.000 1.115 244 Y HN -0.218 8.101 8.280 0.066 0.000 0.505 245 V N 6.180 125.914 119.914 -0.301 0.000 2.427 245 V HA -0.120 nan 4.120 nan 0.000 0.248 245 V C 0.528 176.375 176.094 -0.413 0.000 1.051 245 V CA 1.739 63.878 62.300 -0.267 0.000 1.048 245 V CB 0.021 31.734 31.823 -0.183 0.000 0.666 245 V HN 0.452 8.755 8.190 -0.214 -0.241 0.456 246 G N -1.341 106.986 108.800 -0.788 0.000 2.131 246 G HA2 -0.378 nan 3.960 nan 0.000 0.223 246 G HA3 -0.378 nan 3.960 nan 0.000 0.223 246 G C -1.601 173.169 174.900 -0.217 0.000 0.990 246 G CA 0.003 44.722 45.100 -0.635 0.000 0.671 246 G HN -0.223 7.749 8.290 -0.956 -0.256 0.521 247 S N -0.903 114.676 115.700 -0.201 0.000 2.756 247 S HA 0.343 nan 4.470 nan 0.000 0.303 247 S C 0.691 175.196 174.600 -0.160 0.000 1.135 247 S CA -2.973 55.160 58.200 -0.113 0.000 1.066 247 S CB 1.480 64.621 63.200 -0.098 0.000 1.008 247 S HN -0.917 7.371 8.310 -0.277 -0.144 0.482 248 M N 8.306 127.830 119.600 -0.127 0.000 2.089 248 M HA -0.426 nan 4.480 nan 0.000 0.257 248 M C 0.777 176.849 176.300 -0.380 0.000 1.071 248 M CA 4.314 59.467 55.300 -0.246 0.000 1.096 248 M CB 0.045 32.550 32.600 -0.159 0.000 1.330 248 M HN 0.503 8.809 8.290 -0.057 -0.051 0.403 249 V N -2.729 116.988 119.914 -0.327 0.000 2.427 249 V HA -0.416 nan 4.120 nan 0.000 0.248 249 V C 1.673 177.541 176.094 -0.378 0.000 1.051 249 V CA 3.974 65.992 62.300 -0.469 0.000 1.048 249 V CB -1.443 30.143 31.823 -0.395 0.000 0.666 249 V HN -0.412 7.808 8.190 -0.232 -0.168 0.456 250 A N -0.599 122.076 122.820 -0.242 0.000 1.898 250 A HA -0.339 nan 4.320 nan 0.000 0.216 250 A C 1.724 179.217 177.584 -0.152 0.000 1.181 250 A CA 3.406 55.356 52.037 -0.146 0.000 0.620 250 A CB -0.849 18.079 19.000 -0.119 0.000 0.819 250 A HN -0.345 7.671 8.150 -0.223 0.000 0.442 251 D N -1.084 119.164 120.400 -0.254 0.000 2.123 251 D HA -0.165 nan 4.640 nan 0.000 0.200 251 D C 2.508 178.603 176.300 -0.342 0.000 0.976 251 D CA 3.495 57.327 54.000 -0.280 0.000 0.831 251 D CB -0.046 40.533 40.800 -0.367 0.000 0.974 251 D HN -0.525 7.658 8.370 -0.292 0.011 0.469 252 V N -0.094 119.533 119.914 -0.479 0.000 2.515 252 V HA -0.353 nan 4.120 nan 0.000 0.250 252 V C 1.752 177.772 176.094 -0.124 0.000 1.058 252 V CA 4.338 66.442 62.300 -0.327 0.000 1.064 252 V CB -0.646 30.948 31.823 -0.381 0.000 0.675 252 V HN 0.410 8.255 8.190 -0.576 0.000 0.461 253 H N 0.589 119.522 119.070 -0.230 0.000 2.326 253 H HA -0.268 nan 4.556 nan 0.000 0.301 253 H C 1.740 177.068 175.328 0.001 0.000 1.081 253 H CA 3.656 59.682 56.048 -0.037 0.000 1.334 253 H CB 0.117 29.870 29.762 -0.015 0.000 1.385 253 H HN -0.234 7.936 8.280 -0.165 0.011 0.504 254 R N -1.698 118.763 120.500 -0.065 0.000 2.105 254 R HA -0.340 nan 4.340 nan 0.000 0.239 254 R C 2.363 178.652 176.300 -0.019 0.000 1.135 254 R CA 3.773 59.827 56.100 -0.078 0.000 0.967 254 R CB -0.091 30.177 30.300 -0.054 0.000 0.861 254 R HN -0.044 8.219 8.270 -0.010 0.000 0.442 255 T N 1.946 116.499 114.554 -0.002 0.000 2.867 255 T HA -0.189 nan 4.350 nan 0.000 0.268 255 T C 2.583 177.303 174.700 0.033 0.000 1.057 255 T CA 4.448 66.581 62.100 0.055 0.000 1.136 255 T CB -0.634 68.277 68.868 0.071 0.000 0.874 255 T HN -0.404 7.756 8.240 -0.029 0.063 0.466 256 L N 1.537 122.753 121.223 -0.011 0.000 2.072 256 L HA -0.199 nan 4.340 nan 0.000 0.205 256 L C 1.141 177.979 176.870 -0.054 0.000 1.079 256 L CA 3.074 57.907 54.840 -0.013 0.000 0.752 256 L CB -0.043 42.034 42.059 0.029 0.000 0.906 256 L HN -0.211 7.880 8.230 -0.030 0.121 0.436 257 V N -1.533 118.307 119.914 -0.123 0.000 2.323 257 V HA -0.307 nan 4.120 nan 0.000 0.244 257 V C 1.635 177.716 176.094 -0.022 0.000 1.041 257 V CA 4.023 66.254 62.300 -0.116 0.000 1.025 257 V CB -0.228 31.459 31.823 -0.228 0.000 0.656 257 V HN -0.295 7.787 8.190 -0.179 0.000 0.451 258 Y N -1.521 118.721 120.300 -0.096 0.000 2.507 258 Y HA 0.075 nan 4.550 nan 0.000 0.263 258 Y C -0.738 175.137 175.900 -0.042 0.000 1.093 258 Y CA 0.987 59.049 58.100 -0.064 0.000 1.285 258 Y CB 2.778 41.201 38.460 -0.062 0.000 1.115 258 Y HN 0.038 8.380 8.280 0.103 0.000 0.533 259 G N -3.230 105.622 108.800 0.088 0.000 2.712 259 G HA2 -0.379 nan 3.960 nan 0.000 0.686 259 G HA3 -0.379 nan 3.960 nan 0.000 0.686 259 G C -1.326 173.672 174.900 0.163 0.000 1.321 259 G CA -0.372 44.767 45.100 0.066 0.000 0.813 259 G HN -0.645 7.586 8.290 0.098 0.118 0.599 260 G N -0.771 108.123 108.800 0.158 0.000 2.278 260 G HA2 -0.044 nan 3.960 nan 0.000 0.265 260 G HA3 -0.044 nan 3.960 nan 0.000 0.265 260 G C -2.938 172.099 174.900 0.230 0.000 1.329 260 G CA -0.221 45.017 45.100 0.229 0.000 1.017 260 G HN 0.012 8.379 8.290 0.128 0.000 0.472 261 I N -0.214 120.519 120.570 0.272 0.000 2.730 261 I HA 1.033 nan 4.170 nan 0.000 0.298 261 I C -2.818 173.436 176.117 0.229 0.000 1.089 261 I CA -2.695 58.731 61.300 0.210 0.000 1.041 261 I CB 3.953 42.068 38.000 0.190 0.000 1.235 261 I HN -0.100 8.298 8.210 0.314 0.000 0.423 262 F N 7.888 127.860 119.950 0.037 0.000 2.507 262 F HA 0.896 nan 4.527 nan 0.000 0.325 262 F C -2.920 172.856 175.800 -0.039 0.000 1.116 262 F CA -2.448 55.571 58.000 0.032 0.000 0.930 262 F CB 3.666 42.690 39.000 0.039 0.000 1.146 262 F HN 0.679 9.097 8.300 0.197 0.000 0.447 263 L N 6.869 127.536 121.223 -0.927 0.000 2.410 263 L HA 0.573 nan 4.340 nan 0.000 0.270 263 L C -2.374 173.937 176.870 -0.931 0.000 0.983 263 L CA -0.333 54.028 54.840 -0.799 0.000 0.822 263 L CB 2.719 44.430 42.059 -0.580 0.000 1.285 263 L HN 0.864 8.501 8.230 -0.988 0.000 0.409 264 Y N 3.483 123.417 120.300 -0.610 0.000 2.662 264 Y HA 0.367 nan 4.550 nan 0.000 0.358 264 Y C -2.940 172.868 175.900 -0.153 0.000 1.041 264 Y CA -2.982 54.962 58.100 -0.260 0.000 1.184 264 Y CB 2.176 40.618 38.460 -0.030 0.000 1.114 264 Y HN 0.769 8.831 8.280 -0.363 0.000 0.650 265 P HA 0.126 nan 4.420 nan 0.000 0.278 265 P C -2.052 175.294 177.300 0.076 0.000 1.258 265 P CA -1.212 61.848 63.100 -0.068 0.000 0.811 265 P CB 1.227 32.804 31.700 -0.205 0.000 1.063 266 A N -0.736 122.120 122.820 0.060 0.000 2.488 266 A HA -0.016 nan 4.320 nan 0.000 0.249 266 A C -1.327 176.325 177.584 0.112 0.000 1.083 266 A CA 0.308 52.396 52.037 0.086 0.000 0.768 266 A CB 0.296 19.343 19.000 0.079 0.000 1.017 266 A HN 0.291 8.456 8.150 0.026 0.000 0.496 267 N N 1.939 120.699 118.700 0.099 0.000 2.312 267 N HA 0.265 nan 4.740 nan 0.000 0.296 267 N C 0.875 176.407 175.510 0.036 0.000 1.193 267 N CA -1.204 51.916 53.050 0.116 0.000 0.773 267 N CB 2.533 41.078 38.487 0.097 0.000 1.435 267 N HN -0.464 7.954 8.380 0.064 0.000 0.484 268 K N 0.956 121.376 120.400 0.034 0.000 2.173 268 K HA -0.399 nan 4.320 nan 0.000 0.207 268 K C 0.978 177.566 176.600 -0.020 0.000 1.046 268 K CA 2.945 59.238 56.287 0.010 0.000 0.929 268 K CB -0.030 32.475 32.500 0.008 0.000 0.720 268 K HN 0.242 8.529 8.250 0.062 0.000 0.453 269 K N -2.161 118.202 120.400 -0.062 0.000 2.057 269 K HA -0.171 nan 4.320 nan 0.000 0.206 269 K C 0.204 176.774 176.600 -0.049 0.000 1.050 269 K CA 2.043 58.287 56.287 -0.072 0.000 0.935 269 K CB 0.692 33.110 32.500 -0.136 0.000 0.715 269 K HN -0.372 8.097 8.250 -0.092 -0.275 0.439 270 S N -0.644 115.027 115.700 -0.048 0.000 2.542 270 S HA 0.474 nan 4.470 nan 0.000 0.245 270 S C -1.684 172.918 174.600 0.003 0.000 1.325 270 S CA -2.766 55.422 58.200 -0.021 0.000 1.176 270 S CB 0.608 63.792 63.200 -0.026 0.000 1.045 270 S HN -0.508 7.764 8.310 -0.063 0.000 0.481 271 P HA -0.098 nan 4.420 nan 0.000 0.226 271 P C -1.069 176.250 177.300 0.031 0.000 1.146 271 P CA 1.775 64.891 63.100 0.025 0.000 0.773 271 P CB -0.071 31.642 31.700 0.022 0.000 0.772 272 N N -2.957 115.755 118.700 0.020 0.000 2.235 272 N HA 0.121 nan 4.740 nan 0.000 0.231 272 N C -0.558 174.959 175.510 0.011 0.000 1.177 272 N CA -0.282 52.778 53.050 0.016 0.000 0.874 272 N CB 0.508 38.998 38.487 0.006 0.000 1.097 272 N HN -0.572 7.751 8.380 0.013 0.065 0.518 273 G N 0.276 109.092 108.800 0.026 0.000 2.681 273 G HA2 -0.366 nan 3.960 nan 0.000 0.220 273 G HA3 -0.366 nan 3.960 nan 0.000 0.220 273 G C -1.813 173.084 174.900 -0.005 0.000 1.353 273 G CA 0.159 45.284 45.100 0.041 0.000 0.872 273 G HN -0.093 8.053 8.290 0.031 0.163 0.557 274 K N -0.086 120.269 120.400 -0.074 0.000 2.504 274 K HA 0.129 nan 4.320 nan 0.000 0.203 274 K C -0.099 176.377 176.600 -0.206 0.000 1.350 274 K CA -0.028 56.175 56.287 -0.140 0.000 0.953 274 K CB 2.281 34.684 32.500 -0.162 0.000 1.243 274 K HN 0.079 8.270 8.250 -0.097 0.000 0.534 275 L N 0.853 121.910 121.223 -0.276 0.000 2.410 275 L HA 0.099 nan 4.340 nan 0.000 0.273 275 L C -0.673 176.103 176.870 -0.157 0.000 1.152 275 L CA -0.122 54.584 54.840 -0.223 0.000 0.855 275 L CB -0.014 41.935 42.059 -0.183 0.000 1.129 275 L HN -0.297 7.768 8.230 -0.276 0.000 0.463 276 R N 2.546 122.934 120.500 -0.187 0.000 2.491 276 R HA 0.010 nan 4.340 nan 0.000 0.283 276 R C 0.649 176.765 176.300 -0.307 0.000 1.072 276 R CA 0.218 56.142 56.100 -0.293 0.000 1.048 276 R CB -0.037 29.941 30.300 -0.537 0.000 0.983 276 R HN 0.060 8.481 8.270 -0.163 -0.249 0.450 277 L N 6.125 127.197 121.223 -0.251 0.000 1.948 277 L HA -0.242 nan 4.340 nan 0.000 0.212 277 L C 0.868 177.642 176.870 -0.159 0.000 1.074 277 L CA 3.705 58.452 54.840 -0.156 0.000 0.753 277 L CB 0.043 42.048 42.059 -0.090 0.000 0.888 277 L HN 0.784 8.771 8.230 -0.216 0.113 0.432 278 L N -3.582 117.526 121.223 -0.193 0.000 2.042 278 L HA -0.358 nan 4.340 nan 0.000 0.210 278 L C 0.875 177.776 176.870 0.052 0.000 1.076 278 L CA 2.925 57.758 54.840 -0.012 0.000 0.749 278 L CB 0.079 42.191 42.059 0.089 0.000 0.893 278 L HN 0.029 8.107 8.230 -0.253 0.000 0.432 279 Y N -11.062 109.288 120.300 0.084 0.000 2.467 279 Y HA 0.063 nan 4.550 nan 0.000 0.250 279 Y C -0.713 175.208 175.900 0.035 0.000 1.155 279 Y CA -1.330 56.811 58.100 0.068 0.000 1.249 279 Y CB -0.273 38.214 38.460 0.044 0.000 1.146 279 Y HN -0.548 7.153 8.280 -0.964 0.000 0.524 280 E N -1.510 118.680 120.200 -0.017 0.000 2.905 280 E HA 0.091 nan 4.350 nan 0.000 0.197 280 E C 1.324 177.917 176.600 -0.011 0.000 1.016 280 E CA 1.036 57.438 56.400 0.003 0.000 1.307 280 E CB 1.976 31.659 29.700 -0.028 0.000 1.255 280 E HN -0.607 7.659 8.360 -0.158 0.000 0.527 281 C N 1.198 120.478 119.300 -0.033 0.000 2.442 281 C HA -0.274 nan 4.460 nan 0.000 0.279 281 C C 1.781 176.792 174.990 0.035 0.000 1.237 281 C CA 5.124 64.145 59.018 0.005 0.000 1.722 281 C CB -1.043 26.691 27.740 -0.009 0.000 2.056 281 C HN 0.427 8.495 8.230 -0.086 0.111 0.469 282 N N -0.406 118.321 118.700 0.045 0.000 2.069 282 N HA -0.173 nan 4.740 nan 0.000 0.191 282 N C -0.976 174.586 175.510 0.087 0.000 1.031 282 N CA 5.150 58.252 53.050 0.086 0.000 0.852 282 N CB -1.719 36.842 38.487 0.122 0.000 1.018 282 N HN 0.190 8.477 8.380 0.023 0.106 0.423 283 P HA -0.269 nan 4.420 nan 0.000 0.215 283 P C 1.260 178.608 177.300 0.080 0.000 1.157 283 P CA 3.152 66.264 63.100 0.019 0.000 0.874 283 P CB -0.187 31.495 31.700 -0.030 0.000 0.790 284 M N -3.835 115.804 119.600 0.064 0.000 2.200 284 M HA -0.201 nan 4.480 nan 0.000 0.265 284 M C 2.108 178.461 176.300 0.088 0.000 1.066 284 M CA 1.566 56.907 55.300 0.068 0.000 1.127 284 M CB -1.100 31.502 32.600 0.003 0.000 1.379 284 M HN -0.625 7.690 8.290 0.042 0.000 0.420 285 A N -0.108 122.768 122.820 0.092 0.000 1.933 285 A HA -0.287 nan 4.320 nan 0.000 0.218 285 A C 1.840 179.487 177.584 0.105 0.000 1.175 285 A CA 3.175 55.266 52.037 0.090 0.000 0.628 285 A CB -1.020 18.034 19.000 0.090 0.000 0.814 285 A HN 0.474 8.675 8.150 0.085 0.000 0.444 286 Y N -0.966 119.344 120.300 0.016 0.000 2.263 286 Y HA -0.415 nan 4.550 nan 0.000 0.292 286 Y C 1.980 177.885 175.900 0.009 0.000 1.130 286 Y CA 4.255 62.360 58.100 0.010 0.000 1.179 286 Y CB 0.411 38.867 38.460 -0.008 0.000 0.998 286 Y HN -0.142 8.288 8.280 0.251 0.000 0.532 287 V N 0.780 120.766 119.914 0.119 0.000 2.255 287 V HA -0.573 nan 4.120 nan 0.000 0.247 287 V C 2.088 178.178 176.094 -0.007 0.000 1.051 287 V CA 5.087 67.419 62.300 0.054 0.000 1.018 287 V CB -0.729 31.173 31.823 0.132 0.000 0.641 287 V HN -0.113 8.191 8.190 0.191 0.000 0.445 288 M N -2.297 117.317 119.600 0.023 0.000 2.073 288 M HA -0.500 nan 4.480 nan 0.000 0.258 288 M C 2.369 178.651 176.300 -0.030 0.000 1.070 288 M CA 3.066 58.373 55.300 0.011 0.000 1.103 288 M CB -1.305 31.314 32.600 0.031 0.000 1.321 288 M HN -0.077 8.247 8.290 0.056 0.000 0.405 289 E N -0.730 119.432 120.200 -0.063 0.000 2.051 289 E HA -0.362 nan 4.350 nan 0.000 0.192 289 E C 2.867 179.385 176.600 -0.136 0.000 0.991 289 E CA 3.304 59.648 56.400 -0.094 0.000 0.799 289 E CB -0.332 29.299 29.700 -0.114 0.000 0.748 289 E HN 0.030 8.358 8.360 -0.052 0.000 0.449 290 K N -1.826 118.439 120.400 -0.224 0.000 2.283 290 K HA -0.174 nan 4.320 nan 0.000 0.202 290 K C 1.970 178.510 176.600 -0.100 0.000 1.048 290 K CA 1.621 57.791 56.287 -0.195 0.000 0.948 290 K CB -0.413 31.927 32.500 -0.268 0.000 0.742 290 K HN -0.238 7.834 8.250 -0.296 0.000 0.458 291 A N -3.979 118.797 122.820 -0.073 0.000 2.302 291 A HA 0.179 nan 4.320 nan 0.000 0.219 291 A C -0.381 177.182 177.584 -0.035 0.000 1.243 291 A CA -0.300 51.710 52.037 -0.044 0.000 0.856 291 A CB -0.570 18.414 19.000 -0.027 0.000 0.893 291 A HN -0.055 8.032 8.150 -0.077 0.017 0.491 292 G N -3.682 105.095 108.800 -0.038 0.000 2.141 292 G HA2 -0.355 nan 3.960 nan 0.000 0.242 292 G HA3 -0.355 nan 3.960 nan 0.000 0.242 292 G C -0.117 174.775 174.900 -0.013 0.000 0.982 292 G CA -0.105 44.981 45.100 -0.024 0.000 0.662 292 G HN -0.041 8.044 8.290 -0.053 0.174 0.527 293 G N -0.094 108.699 108.800 -0.012 0.000 2.641 293 G HA2 0.471 nan 3.960 nan 0.000 0.239 293 G HA3 0.471 nan 3.960 nan 0.000 0.239 293 G C -2.155 172.747 174.900 0.003 0.000 1.402 293 G CA -1.237 43.865 45.100 0.004 0.000 1.046 293 G HN -0.049 8.146 8.290 -0.023 0.081 0.565 294 M N -1.642 117.965 119.600 0.012 0.000 2.569 294 M HA 0.259 nan 4.480 nan 0.000 0.279 294 M C -2.485 173.824 176.300 0.014 0.000 1.253 294 M CA -0.113 55.193 55.300 0.010 0.000 0.867 294 M CB 5.217 37.824 32.600 0.012 0.000 1.727 294 M HN -0.228 8.074 8.290 0.020 0.000 0.467 295 A N -1.194 121.633 122.820 0.011 0.000 2.437 295 A HA 0.816 nan 4.320 nan 0.000 0.293 295 A C -2.181 175.400 177.584 -0.004 0.000 1.038 295 A CA -0.339 51.704 52.037 0.010 0.000 0.708 295 A CB 2.693 21.713 19.000 0.033 0.000 1.251 295 A HN 0.455 8.612 8.150 0.011 0.000 0.409 296 T N 4.588 119.120 114.554 -0.037 0.000 2.903 296 T HA 0.651 nan 4.350 nan 0.000 0.299 296 T C 0.292 174.939 174.700 -0.088 0.000 1.093 296 T CA -1.687 60.385 62.100 -0.048 0.000 1.002 296 T CB 3.259 72.100 68.868 -0.046 0.000 1.127 296 T HN 0.722 8.925 8.240 -0.061 0.000 0.488 297 T N 2.010 116.523 114.554 -0.068 0.000 3.014 297 T HA 0.283 nan 4.350 nan 0.000 0.263 297 T C 0.954 175.556 174.700 -0.164 0.000 1.078 297 T CA 1.251 63.302 62.100 -0.081 0.000 1.135 297 T CB 0.677 69.531 68.868 -0.025 0.000 0.895 297 T HN 0.624 8.841 8.240 -0.037 0.000 0.480 298 G N 1.498 110.188 108.800 -0.183 0.000 3.330 298 G HA2 -0.244 nan 3.960 nan 0.000 0.197 298 G HA3 -0.244 nan 3.960 nan 0.000 0.197 298 G C -0.219 174.648 174.900 -0.056 0.000 1.284 298 G CA 0.319 45.182 45.100 -0.395 0.000 0.921 298 G HN -0.133 8.044 8.290 -0.111 0.046 0.466 299 K N 1.456 121.889 120.400 0.055 0.000 2.029 299 K HA -0.083 nan 4.320 nan 0.000 0.205 299 K C 0.422 177.060 176.600 0.064 0.000 1.042 299 K CA 1.519 57.872 56.287 0.110 0.000 0.949 299 K CB 0.867 33.430 32.500 0.104 0.000 0.740 299 K HN -0.050 8.155 8.250 0.021 0.057 0.442 300 E N -2.274 117.949 120.200 0.038 0.000 2.355 300 E HA 0.240 nan 4.350 nan 0.000 0.261 300 E C -1.916 174.696 176.600 0.021 0.000 0.943 300 E CA -2.189 54.230 56.400 0.032 0.000 0.806 300 E CB 2.704 32.424 29.700 0.033 0.000 1.286 300 E HN -0.338 8.038 8.360 0.026 0.000 0.424 301 A N -0.956 121.879 122.820 0.026 0.000 2.425 301 A HA 0.171 nan 4.320 nan 0.000 0.249 301 A C 1.329 178.931 177.584 0.030 0.000 1.084 301 A CA 0.383 52.435 52.037 0.025 0.000 0.781 301 A CB 0.525 19.544 19.000 0.032 0.000 1.019 301 A HN 0.314 8.483 8.150 0.031 0.000 0.490 302 V N 4.291 124.222 119.914 0.029 0.000 2.332 302 V HA -0.401 nan 4.120 nan 0.000 0.248 302 V C 1.674 177.802 176.094 0.056 0.000 1.055 302 V CA 4.149 66.470 62.300 0.035 0.000 1.038 302 V CB -0.353 31.493 31.823 0.038 0.000 0.651 302 V HN -0.017 8.187 8.190 0.024 0.000 0.450 303 L N -4.287 116.980 121.223 0.074 0.000 2.549 303 L HA -0.335 nan 4.340 nan 0.000 0.230 303 L C 0.939 177.864 176.870 0.092 0.000 1.162 303 L CA 2.245 57.147 54.840 0.104 0.000 0.834 303 L CB -1.178 40.958 42.059 0.129 0.000 0.947 303 L HN -0.059 8.202 8.230 0.067 0.010 0.452 304 D N -2.917 117.523 120.400 0.066 0.000 2.407 304 D HA 0.038 nan 4.640 nan 0.000 0.208 304 D C -0.119 176.207 176.300 0.044 0.000 1.083 304 D CA 1.244 55.278 54.000 0.056 0.000 0.844 304 D CB 1.409 42.237 40.800 0.047 0.000 0.967 304 D HN -0.618 7.598 8.370 0.057 0.188 0.506 305 V N 2.133 122.071 119.914 0.040 0.000 2.599 305 V HA -0.097 nan 4.120 nan 0.000 0.300 305 V C -1.293 174.816 176.094 0.024 0.000 1.034 305 V CA 0.882 63.199 62.300 0.028 0.000 1.115 305 V CB 0.863 32.700 31.823 0.022 0.000 0.934 305 V HN -0.619 7.598 8.190 0.045 0.000 0.485 306 I N 7.500 128.079 120.570 0.014 0.000 2.315 306 I HA 0.455 nan 4.170 nan 0.000 0.291 306 I C -2.134 173.979 176.117 -0.007 0.000 1.006 306 I CA -3.913 57.389 61.300 0.003 0.000 1.265 306 I CB 2.152 40.154 38.000 0.003 0.000 1.387 306 I HN -0.044 8.175 8.210 0.015 0.000 0.475 307 P HA 0.267 nan 4.420 nan 0.000 0.279 307 P C -1.423 175.862 177.300 -0.025 0.000 1.239 307 P CA -0.367 62.719 63.100 -0.024 0.000 0.789 307 P CB 0.676 32.354 31.700 -0.037 0.000 0.933 308 T N -2.250 112.294 114.554 -0.017 0.000 3.003 308 T HA 0.107 nan 4.350 nan 0.000 0.261 308 T C -0.595 174.096 174.700 -0.016 0.000 1.003 308 T CA -0.544 61.547 62.100 -0.016 0.000 0.917 308 T CB 0.870 69.733 68.868 -0.008 0.000 1.084 308 T HN 0.597 9.187 8.240 -0.013 -0.357 0.522 309 D N 2.067 122.458 120.400 -0.014 0.000 2.936 309 D HA 0.271 nan 4.640 nan 0.000 0.238 309 D C 0.348 176.640 176.300 -0.014 0.000 1.248 309 D CA -0.976 53.016 54.000 -0.013 0.000 0.903 309 D CB 2.928 43.732 40.800 0.007 0.000 1.544 309 D HN -0.741 7.799 8.370 -0.013 -0.178 0.543 310 I N -1.348 119.192 120.570 -0.050 0.000 2.850 310 I HA -0.167 nan 4.170 nan 0.000 0.266 310 I C -0.137 176.074 176.117 0.157 0.000 1.257 310 I CA 1.571 62.862 61.300 -0.014 0.000 1.465 310 I CB -0.321 37.620 38.000 -0.098 0.000 1.091 310 I HN 0.481 8.643 8.210 -0.079 0.000 0.467 311 H N -2.695 116.399 119.070 0.039 0.000 2.512 311 H HA 0.309 nan 4.556 nan 0.000 0.276 311 H C -0.977 174.321 175.328 -0.051 0.000 1.126 311 H CA -2.450 53.616 56.048 0.030 0.000 1.060 311 H CB -1.054 28.762 29.762 0.089 0.000 1.646 311 H HN -0.584 7.940 8.280 0.095 -0.187 0.571 312 Q N 1.406 121.231 119.800 0.041 0.000 2.361 312 Q HA -0.168 nan 4.340 nan 0.000 0.276 312 Q C -1.284 174.680 176.000 -0.060 0.000 1.022 312 Q CA 0.476 56.274 55.803 -0.008 0.000 0.898 312 Q CB 1.099 29.829 28.738 -0.012 0.000 1.246 312 Q HN -0.808 7.415 8.270 0.041 0.071 0.410 313 R N 3.086 123.556 120.500 -0.049 0.000 2.596 313 R HA 0.788 nan 4.340 nan 0.000 0.267 313 R C -1.231 175.041 176.300 -0.047 0.000 1.026 313 R CA -1.051 55.008 56.100 -0.070 0.000 1.087 313 R CB 2.699 32.964 30.300 -0.058 0.000 1.132 313 R HN 0.175 8.429 8.270 -0.027 0.000 0.531 314 A N 0.144 122.935 122.820 -0.047 0.000 2.539 314 A HA 0.498 nan 4.320 nan 0.000 0.296 314 A C -3.253 174.323 177.584 -0.013 0.000 1.073 314 A CA -2.807 49.216 52.037 -0.023 0.000 0.700 314 A CB 1.669 20.657 19.000 -0.021 0.000 1.296 314 A HN 0.620 8.732 8.150 -0.064 0.000 0.405 315 P HA 0.162 nan 4.420 nan 0.000 0.271 315 P C -1.766 175.521 177.300 -0.021 0.000 1.218 315 P CA -0.157 62.940 63.100 -0.004 0.000 0.780 315 P CB 0.512 32.200 31.700 -0.019 0.000 0.901 316 I N 2.445 123.001 120.570 -0.023 0.000 2.644 316 I HA 0.331 nan 4.170 nan 0.000 0.291 316 I C -2.274 173.763 176.117 -0.133 0.000 1.180 316 I CA -0.945 60.337 61.300 -0.030 0.000 1.040 316 I CB 4.005 42.050 38.000 0.076 0.000 1.255 316 I HN -0.092 8.114 8.210 -0.007 0.000 0.422 317 I N 8.007 128.455 120.570 -0.203 0.000 2.478 317 I HA 0.807 nan 4.170 nan 0.000 0.287 317 I C -2.192 173.832 176.117 -0.155 0.000 1.042 317 I CA -0.940 60.151 61.300 -0.349 0.000 1.067 317 I CB 2.106 39.690 38.000 -0.694 0.000 1.233 317 I HN 0.812 8.930 8.210 -0.152 0.000 0.431 318 L N 2.513 123.716 121.223 -0.034 0.000 2.409 318 L HA 0.973 nan 4.340 nan 0.000 0.255 318 L C -1.506 175.408 176.870 0.073 0.000 1.027 318 L CA -1.746 53.117 54.840 0.040 0.000 0.834 318 L CB 2.919 45.042 42.059 0.107 0.000 1.426 318 L HN 0.884 9.105 8.230 -0.016 0.000 0.411 319 G N -2.482 106.356 108.800 0.064 0.000 2.356 319 G HA2 -0.057 nan 3.960 nan 0.000 0.266 319 G HA3 -0.057 nan 3.960 nan 0.000 0.266 319 G C -1.904 173.036 174.900 0.066 0.000 1.312 319 G CA 0.470 45.621 45.100 0.085 0.000 0.922 319 G HN 0.133 8.450 8.290 0.045 0.000 0.480 320 S N 2.252 118.002 115.700 0.083 0.000 2.546 320 S HA 0.145 nan 4.470 nan 0.000 0.290 320 S C -0.294 174.346 174.600 0.067 0.000 1.290 320 S CA -0.209 58.033 58.200 0.070 0.000 1.069 320 S CB -0.537 62.716 63.200 0.088 0.000 0.846 320 S HN 0.131 8.505 8.310 0.108 0.000 0.495 321 P HA -0.223 nan 4.420 nan 0.000 0.214 321 P C 1.418 178.752 177.300 0.057 0.000 1.163 321 P CA 2.811 65.936 63.100 0.042 0.000 0.889 321 P CB 0.213 31.930 31.700 0.029 0.000 0.790 322 D N -1.942 118.499 120.400 0.068 0.000 2.123 322 D HA -0.298 nan 4.640 nan 0.000 0.196 322 D C 2.544 178.912 176.300 0.113 0.000 0.992 322 D CA 3.580 57.630 54.000 0.083 0.000 0.833 322 D CB -0.875 39.979 40.800 0.090 0.000 0.954 322 D HN 0.035 8.443 8.370 0.064 0.000 0.455 323 D N 0.025 120.511 120.400 0.143 0.000 2.144 323 D HA -0.156 nan 4.640 nan 0.000 0.200 323 D C 2.406 178.768 176.300 0.103 0.000 0.978 323 D CA 3.361 57.474 54.000 0.188 0.000 0.833 323 D CB 0.265 41.219 40.800 0.256 0.000 0.961 323 D HN -0.623 7.807 8.370 0.133 0.019 0.470 324 V N 1.342 121.293 119.914 0.061 0.000 2.427 324 V HA -0.279 nan 4.120 nan 0.000 0.248 324 V C 2.313 178.440 176.094 0.054 0.000 1.051 324 V CA 4.244 66.557 62.300 0.022 0.000 1.048 324 V CB -0.666 31.162 31.823 0.009 0.000 0.666 324 V HN -0.174 7.976 8.190 0.071 0.083 0.456 325 L N -0.531 120.726 121.223 0.056 0.000 2.012 325 L HA -0.426 nan 4.340 nan 0.000 0.210 325 L C 2.054 178.953 176.870 0.049 0.000 1.073 325 L CA 2.766 57.637 54.840 0.051 0.000 0.748 325 L CB -1.736 40.352 42.059 0.048 0.000 0.891 325 L HN 0.281 8.545 8.230 0.057 0.000 0.431 326 E N -0.245 120.000 120.200 0.075 0.000 2.058 326 E HA -0.444 nan 4.350 nan 0.000 0.194 326 E C 2.360 178.986 176.600 0.044 0.000 0.997 326 E CA 3.296 59.757 56.400 0.102 0.000 0.801 326 E CB -0.122 29.695 29.700 0.196 0.000 0.746 326 E HN -0.220 8.195 8.360 0.092 0.000 0.450 327 F N 0.605 120.415 119.950 -0.234 0.000 2.095 327 F HA -0.360 nan 4.527 nan 0.000 0.298 327 F C 1.594 177.304 175.800 -0.151 0.000 1.104 327 F CA 3.476 61.182 58.000 -0.490 0.000 1.232 327 F CB 0.223 38.722 39.000 -0.834 0.000 0.987 327 F HN -0.325 7.961 8.300 -0.025 0.000 0.475 328 L N -1.981 119.195 121.223 -0.078 0.000 2.127 328 L HA -0.559 nan 4.340 nan 0.000 0.211 328 L C 2.166 179.016 176.870 -0.033 0.000 1.089 328 L CA 3.160 57.989 54.840 -0.020 0.000 0.757 328 L CB -0.574 41.523 42.059 0.062 0.000 0.899 328 L HN 0.428 8.624 8.230 0.057 0.068 0.434 329 K N -0.392 119.980 120.400 -0.045 0.000 2.025 329 K HA -0.317 nan 4.320 nan 0.000 0.207 329 K C 2.114 178.688 176.600 -0.044 0.000 1.049 329 K CA 3.787 60.060 56.287 -0.022 0.000 0.933 329 K CB -0.153 32.346 32.500 -0.002 0.000 0.714 329 K HN 0.062 8.171 8.250 -0.040 0.117 0.438 330 V N -2.413 117.443 119.914 -0.095 0.000 2.594 330 V HA -0.295 nan 4.120 nan 0.000 0.253 330 V C 1.300 177.361 176.094 -0.056 0.000 1.069 330 V CA 3.494 65.759 62.300 -0.059 0.000 1.082 330 V CB -1.407 30.369 31.823 -0.078 0.000 0.680 330 V HN -0.480 7.631 8.190 -0.132 0.000 0.469 331 Y N 1.715 121.792 120.300 -0.373 0.000 2.163 331 Y HA -0.451 nan 4.550 nan 0.000 0.288 331 Y C 1.894 177.757 175.900 -0.062 0.000 1.136 331 Y CA 4.112 62.039 58.100 -0.287 0.000 1.147 331 Y CB 0.041 38.283 38.460 -0.364 0.000 0.987 331 Y HN 0.207 8.216 8.280 -0.282 0.103 0.509 332 E N -0.425 119.783 120.200 0.014 0.000 2.118 332 E HA -0.367 nan 4.350 nan 0.000 0.195 332 E C 2.329 178.889 176.600 -0.066 0.000 0.992 332 E CA 2.490 58.879 56.400 -0.018 0.000 0.804 332 E CB -0.292 29.417 29.700 0.016 0.000 0.741 332 E HN 0.010 8.297 8.360 0.056 0.106 0.458 333 K N -1.740 118.629 120.400 -0.053 0.000 2.633 333 K HA -0.209 nan 4.320 nan 0.000 0.193 333 K C 0.364 176.772 176.600 -0.320 0.000 1.033 333 K CA 1.549 57.754 56.287 -0.137 0.000 0.980 333 K CB -0.231 32.209 32.500 -0.099 0.000 0.800 333 K HN -0.400 7.831 8.250 -0.020 0.007 0.493 334 H N -3.115 115.832 119.070 -0.205 0.000 2.750 334 H HA 0.176 nan 4.556 nan 0.000 0.239 334 H C -1.198 173.994 175.328 -0.227 0.000 1.210 334 H CA -0.853 55.070 56.048 -0.209 0.000 0.936 334 H CB 0.450 30.063 29.762 -0.248 0.000 2.074 334 H HN -0.315 7.728 8.280 -0.099 0.177 0.622 335 S N 0.000 115.626 115.700 -0.124 0.000 2.498 335 S HA 0.000 nan 4.470 nan 0.000 0.327 335 S CA 0.000 58.138 58.200 -0.104 0.000 1.107 335 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 335 S HN 0.000 8.233 8.310 -0.128 0.000 0.517