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_D DATA FIRST_RESID 9 DATA SEQUENCE DVVTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXKKLDVLSN 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 0.000 176.316 176.300 0.027 0.000 2.045 9 D CA 0.000 54.011 54.000 0.019 0.000 0.868 9 D CB 0.000 40.808 40.800 0.013 0.000 0.688 10 V N -0.161 119.771 119.914 0.029 0.000 2.975 10 V HA -0.091 nan 4.120 nan 0.000 0.300 10 V C -1.250 174.883 176.094 0.064 0.000 1.186 10 V CA -0.311 62.014 62.300 0.042 0.000 1.311 10 V CB 0.067 31.918 31.823 0.045 0.000 0.917 10 V HN -0.494 7.711 8.190 0.024 0.000 0.512 11 V N 2.015 121.981 119.914 0.087 0.000 2.588 11 V HA 0.285 nan 4.120 nan 0.000 0.304 11 V C -0.280 175.927 176.094 0.189 0.000 1.042 11 V CA -0.832 61.553 62.300 0.141 0.000 0.877 11 V CB 2.732 34.666 31.823 0.185 0.000 0.996 11 V HN 0.246 8.479 8.190 0.071 0.000 0.425 12 T N 3.228 117.904 114.554 0.204 0.000 2.849 12 T HA 0.675 nan 4.350 nan 0.000 0.276 12 T C 0.572 175.452 174.700 0.300 0.000 0.971 12 T CA -0.945 61.293 62.100 0.230 0.000 0.949 12 T CB 1.991 70.945 68.868 0.143 0.000 1.093 12 T HN -0.258 8.088 8.240 0.176 0.000 0.545 13 L N 0.877 122.205 121.223 0.175 0.000 2.072 13 L HA -0.158 nan 4.340 nan 0.000 0.205 13 L C 1.237 178.110 176.870 0.006 0.000 1.079 13 L CA 3.505 58.250 54.840 -0.159 0.000 0.752 13 L CB -0.033 41.721 42.059 -0.508 0.000 0.906 13 L HN 0.290 8.649 8.230 0.215 0.000 0.436 14 T N 1.140 115.719 114.554 0.042 0.000 2.684 14 T HA -0.430 nan 4.350 nan 0.000 0.267 14 T C 2.089 176.828 174.700 0.065 0.000 1.036 14 T CA 4.848 66.969 62.100 0.036 0.000 1.148 14 T CB -0.766 68.123 68.868 0.036 0.000 0.863 14 T HN 0.080 8.357 8.240 0.062 0.000 0.436 15 R N 1.719 122.282 120.500 0.105 0.000 2.066 15 R HA -0.279 nan 4.340 nan 0.000 0.232 15 R C 1.480 177.863 176.300 0.138 0.000 1.131 15 R CA 3.190 59.352 56.100 0.103 0.000 0.955 15 R CB -0.062 30.306 30.300 0.113 0.000 0.851 15 R HN -0.535 7.806 8.270 0.119 0.000 0.432 16 F N 0.189 120.187 119.950 0.080 0.000 2.065 16 F HA -0.441 nan 4.527 nan 0.000 0.298 16 F C 1.888 177.717 175.800 0.048 0.000 1.112 16 F CA 3.925 61.987 58.000 0.104 0.000 1.212 16 F CB 0.014 39.164 39.000 0.249 0.000 0.975 16 F HN -0.204 8.326 8.300 0.383 0.000 0.476 17 V N -0.631 119.386 119.914 0.172 0.000 2.287 17 V HA -0.563 nan 4.120 nan 0.000 0.248 17 V C 1.848 177.901 176.094 -0.068 0.000 1.053 17 V CA 4.665 66.975 62.300 0.016 0.000 1.027 17 V CB -0.706 31.130 31.823 0.021 0.000 0.646 17 V HN 0.337 8.703 8.190 0.294 0.000 0.447 18 M N -0.393 119.187 119.600 -0.034 0.000 2.067 18 M HA -0.443 nan 4.480 nan 0.000 0.260 18 M C 1.636 177.895 176.300 -0.068 0.000 1.069 18 M CA 2.756 58.031 55.300 -0.041 0.000 1.117 18 M CB -0.466 32.125 32.600 -0.016 0.000 1.334 18 M HN -0.085 8.206 8.290 0.003 0.000 0.407 19 E N -1.507 118.643 120.200 -0.083 0.000 2.130 19 E HA -0.479 nan 4.350 nan 0.000 0.196 19 E C 2.512 179.021 176.600 -0.153 0.000 0.998 19 E CA 3.170 59.508 56.400 -0.103 0.000 0.806 19 E CB -0.503 29.133 29.700 -0.106 0.000 0.738 19 E HN 0.228 8.553 8.360 -0.058 0.000 0.459 20 E N -0.895 119.156 120.200 -0.248 0.000 2.152 20 E HA -0.157 nan 4.350 nan 0.000 0.192 20 E C 2.650 179.169 176.600 -0.135 0.000 0.983 20 E CA 1.995 58.242 56.400 -0.256 0.000 0.818 20 E CB -0.546 28.892 29.700 -0.438 0.000 0.758 20 E HN -0.282 7.886 8.360 -0.299 0.013 0.467 21 G N -0.631 108.109 108.800 -0.100 0.000 2.403 21 G HA2 -0.253 nan 3.960 nan 0.000 0.216 21 G HA3 -0.253 nan 3.960 nan 0.000 0.216 21 G C 1.163 176.039 174.900 -0.040 0.000 1.154 21 G CA 1.735 46.803 45.100 -0.054 0.000 0.784 21 G HN -0.090 8.035 8.290 -0.111 0.099 0.538 22 R N 1.541 122.014 120.500 -0.046 0.000 2.070 22 R HA -0.341 nan 4.340 nan 0.000 0.233 22 R C 3.111 179.391 176.300 -0.034 0.000 1.137 22 R CA 3.536 59.616 56.100 -0.034 0.000 0.945 22 R CB -0.082 30.197 30.300 -0.035 0.000 0.845 22 R HN -0.249 7.987 8.270 -0.057 0.000 0.430 23 K N -0.372 119.999 120.400 -0.048 0.000 2.044 23 K HA -0.338 nan 4.320 nan 0.000 0.210 23 K C 1.271 177.856 176.600 -0.026 0.000 1.049 23 K CA 2.763 59.026 56.287 -0.039 0.000 0.927 23 K CB -0.203 32.265 32.500 -0.054 0.000 0.713 23 K HN -0.204 8.006 8.250 -0.065 0.000 0.443 24 A N -4.549 118.255 122.820 -0.028 0.000 2.235 24 A HA -0.028 nan 4.320 nan 0.000 0.208 24 A C -0.430 177.155 177.584 0.001 0.000 1.172 24 A CA 0.006 52.037 52.037 -0.010 0.000 0.786 24 A CB 0.136 19.132 19.000 -0.007 0.000 0.804 24 A HN -0.549 7.576 8.150 -0.042 0.000 0.479 25 R N -4.383 116.115 120.500 -0.003 0.000 3.422 25 R HA -0.339 nan 4.340 nan 0.000 0.267 25 R C 0.232 176.540 176.300 0.012 0.000 1.074 25 R CA -0.090 56.012 56.100 0.003 0.000 0.718 25 R CB -2.487 27.815 30.300 0.004 0.000 1.157 25 R HN -0.277 7.792 8.270 -0.012 0.194 0.440 26 G N -1.458 107.351 108.800 0.015 0.000 2.580 26 G HA2 0.015 nan 3.960 nan 0.000 0.278 26 G HA3 0.015 nan 3.960 nan 0.000 0.278 26 G C 0.693 175.610 174.900 0.028 0.000 1.212 26 G CA -0.285 44.834 45.100 0.031 0.000 0.939 26 G HN -0.576 7.717 8.290 0.005 0.000 0.513 27 T N -3.985 110.593 114.554 0.041 0.000 3.023 27 T HA -0.064 nan 4.350 nan 0.000 0.266 27 T C 1.343 176.062 174.700 0.031 0.000 1.093 27 T CA 0.574 62.694 62.100 0.033 0.000 1.129 27 T CB -0.170 68.722 68.868 0.040 0.000 0.899 27 T HN 0.359 8.634 8.240 0.058 0.000 0.491 28 G N 1.171 109.994 108.800 0.038 0.000 2.192 28 G HA2 -0.235 nan 3.960 nan 0.000 0.193 28 G HA3 -0.235 nan 3.960 nan 0.000 0.193 28 G C 0.198 175.122 174.900 0.040 0.000 0.999 28 G CA -0.224 44.891 45.100 0.024 0.000 0.659 28 G HN -0.411 7.900 8.290 0.055 0.012 0.503 29 E N 0.918 121.168 120.200 0.084 0.000 2.051 29 E HA -0.199 nan 4.350 nan 0.000 0.189 29 E C 0.565 177.223 176.600 0.096 0.000 0.979 29 E CA 2.670 59.147 56.400 0.127 0.000 0.803 29 E CB 0.162 29.986 29.700 0.206 0.000 0.761 29 E HN -0.453 7.967 8.360 0.099 0.000 0.451 30 L N -1.530 119.730 121.223 0.063 0.000 2.131 30 L HA -0.259 nan 4.340 nan 0.000 0.210 30 L C 1.365 178.166 176.870 -0.116 0.000 1.092 30 L CA 3.138 57.881 54.840 -0.161 0.000 0.759 30 L CB -0.543 41.399 42.059 -0.195 0.000 0.903 30 L HN 0.198 8.515 8.230 0.145 0.000 0.435 31 T N -0.505 114.018 114.554 -0.052 0.000 2.821 31 T HA -0.330 nan 4.350 nan 0.000 0.267 31 T C 2.288 176.959 174.700 -0.048 0.000 1.046 31 T CA 4.865 66.934 62.100 -0.051 0.000 1.139 31 T CB -0.694 68.155 68.868 -0.032 0.000 0.871 31 T HN -0.001 8.135 8.240 -0.020 0.092 0.454 32 Q N 1.514 121.300 119.800 -0.022 0.000 2.079 32 Q HA -0.230 nan 4.340 nan 0.000 0.200 32 Q C 2.120 178.098 176.000 -0.036 0.000 0.974 32 Q CA 2.773 58.567 55.803 -0.014 0.000 0.840 32 Q CB -0.679 28.074 28.738 0.025 0.000 0.898 32 Q HN -0.244 7.940 8.270 -0.003 0.084 0.430 33 L N 0.711 121.905 121.223 -0.049 0.000 1.971 33 L HA -0.391 nan 4.340 nan 0.000 0.215 33 L C 1.869 178.646 176.870 -0.155 0.000 1.072 33 L CA 3.560 58.344 54.840 -0.094 0.000 0.758 33 L CB -0.051 41.927 42.059 -0.134 0.000 0.889 33 L HN 0.081 8.291 8.230 -0.033 0.000 0.433 34 L N -3.524 117.596 121.223 -0.172 0.000 2.127 34 L HA -0.522 nan 4.340 nan 0.000 0.211 34 L C 2.163 178.921 176.870 -0.187 0.000 1.089 34 L CA 3.165 57.883 54.840 -0.204 0.000 0.757 34 L CB -0.660 41.303 42.059 -0.159 0.000 0.899 34 L HN 0.070 8.204 8.230 -0.160 0.000 0.434 35 N N -0.310 118.314 118.700 -0.127 0.000 2.171 35 N HA -0.293 nan 4.740 nan 0.000 0.184 35 N C 2.528 177.980 175.510 -0.096 0.000 1.021 35 N CA 3.224 56.216 53.050 -0.097 0.000 0.854 35 N CB 0.021 38.473 38.487 -0.057 0.000 0.994 35 N HN -0.248 7.960 8.380 -0.106 0.109 0.426 36 S N 1.980 117.622 115.700 -0.097 0.000 2.368 36 S HA -0.344 nan 4.470 nan 0.000 0.225 36 S C 1.758 176.273 174.600 -0.141 0.000 1.030 36 S CA 3.733 61.877 58.200 -0.093 0.000 0.999 36 S CB 0.115 63.270 63.200 -0.076 0.000 0.844 36 S HN 0.020 8.275 8.310 -0.091 0.000 0.459 37 L N 1.260 122.353 121.223 -0.217 0.000 2.056 37 L HA -0.216 nan 4.340 nan 0.000 0.207 37 L C 1.205 177.925 176.870 -0.249 0.000 1.078 37 L CA 2.750 57.403 54.840 -0.311 0.000 0.749 37 L CB -0.566 41.197 42.059 -0.493 0.000 0.901 37 L HN -0.112 7.986 8.230 -0.219 0.000 0.433 38 C N -1.524 117.647 119.300 -0.215 0.000 2.398 38 C HA -0.494 nan 4.460 nan 0.000 0.276 38 C C 1.683 176.686 174.990 0.022 0.000 1.222 38 C CA 4.180 63.127 59.018 -0.119 0.000 1.746 38 C CB -2.064 25.610 27.740 -0.109 0.000 2.039 38 C HN -0.184 7.903 8.230 -0.238 0.000 0.470 39 T N 1.982 116.527 114.554 -0.015 0.000 2.674 39 T HA -0.412 nan 4.350 nan 0.000 0.265 39 T C 1.814 176.513 174.700 -0.001 0.000 1.039 39 T CA 5.244 67.347 62.100 0.004 0.000 1.150 39 T CB -0.491 68.365 68.868 -0.020 0.000 0.864 39 T HN -0.435 7.772 8.240 -0.055 0.000 0.427 40 A N 0.582 123.375 122.820 -0.045 0.000 1.940 40 A HA -0.235 nan 4.320 nan 0.000 0.219 40 A C 1.825 179.409 177.584 0.001 0.000 1.176 40 A CA 3.181 55.187 52.037 -0.050 0.000 0.631 40 A CB -0.882 18.048 19.000 -0.117 0.000 0.814 40 A HN -0.182 7.920 8.150 -0.079 0.000 0.446 41 V N -1.072 118.865 119.914 0.039 0.000 2.427 41 V HA -0.467 nan 4.120 nan 0.000 0.248 41 V C 2.214 178.453 176.094 0.241 0.000 1.051 41 V CA 4.620 67.027 62.300 0.178 0.000 1.048 41 V CB -1.008 30.906 31.823 0.152 0.000 0.666 41 V HN 0.231 8.401 8.190 -0.012 0.013 0.456 42 K N -1.107 119.404 120.400 0.185 0.000 2.155 42 K HA -0.281 nan 4.320 nan 0.000 0.203 42 K C 2.134 178.755 176.600 0.036 0.000 1.052 42 K CA 3.365 59.714 56.287 0.105 0.000 0.948 42 K CB -0.298 32.227 32.500 0.041 0.000 0.728 42 K HN -0.167 8.095 8.250 0.166 0.087 0.448 43 A N 0.090 122.920 122.820 0.017 0.000 1.897 43 A HA -0.160 nan 4.320 nan 0.000 0.215 43 A C 2.138 179.695 177.584 -0.046 0.000 1.181 43 A CA 2.921 54.947 52.037 -0.018 0.000 0.620 43 A CB -0.707 18.280 19.000 -0.022 0.000 0.821 43 A HN -0.059 8.000 8.150 0.028 0.108 0.443 44 I N -1.604 118.931 120.570 -0.058 0.000 2.163 44 I HA -0.622 nan 4.170 nan 0.000 0.243 44 I C 1.775 177.714 176.117 -0.297 0.000 1.085 44 I CA 4.228 65.426 61.300 -0.169 0.000 1.347 44 I CB -0.309 37.583 38.000 -0.180 0.000 1.044 44 I HN 0.043 8.242 8.210 -0.019 0.000 0.408 45 S N -0.876 114.708 115.700 -0.192 0.000 2.383 45 S HA -0.429 nan 4.470 nan 0.000 0.229 45 S C 2.255 176.802 174.600 -0.087 0.000 1.030 45 S CA 3.905 62.028 58.200 -0.127 0.000 1.002 45 S CB -0.477 62.833 63.200 0.184 0.000 0.829 45 S HN -0.168 8.141 8.310 -0.003 0.000 0.467 46 S N 0.947 116.610 115.700 -0.062 0.000 2.368 46 S HA -0.276 nan 4.470 nan 0.000 0.225 46 S C 1.260 175.824 174.600 -0.060 0.000 1.030 46 S CA 3.284 61.455 58.200 -0.048 0.000 0.999 46 S CB -0.310 62.867 63.200 -0.038 0.000 0.844 46 S HN -0.549 7.732 8.310 -0.048 0.000 0.459 47 A N 0.082 122.852 122.820 -0.084 0.000 1.930 47 A HA -0.103 nan 4.320 nan 0.000 0.217 47 A C 2.821 180.354 177.584 -0.085 0.000 1.175 47 A CA 2.704 54.697 52.037 -0.074 0.000 0.627 47 A CB -0.763 18.189 19.000 -0.079 0.000 0.815 47 A HN -0.627 7.377 8.150 -0.100 0.087 0.443 48 V N -0.362 119.463 119.914 -0.148 0.000 2.343 48 V HA -0.351 nan 4.120 nan 0.000 0.247 48 V C 2.117 178.172 176.094 -0.064 0.000 1.051 48 V CA 3.420 65.638 62.300 -0.137 0.000 1.036 48 V CB -0.460 31.200 31.823 -0.271 0.000 0.654 48 V HN 0.267 8.332 8.190 -0.208 0.000 0.451 49 R N -3.314 117.155 120.500 -0.052 0.000 2.339 49 R HA -0.067 nan 4.340 nan 0.000 0.199 49 R C -0.453 175.835 176.300 -0.021 0.000 1.018 49 R CA -0.539 55.548 56.100 -0.021 0.000 1.036 49 R CB -0.274 30.020 30.300 -0.011 0.000 0.899 49 R HN -0.334 7.893 8.270 -0.072 0.000 0.473 50 K N -4.791 115.595 120.400 -0.023 0.000 3.291 50 K HA -0.338 nan 4.320 nan 0.000 0.290 50 K C -1.023 175.575 176.600 -0.004 0.000 1.235 50 K CA 0.274 56.554 56.287 -0.012 0.000 0.848 50 K CB -2.541 29.947 32.500 -0.020 0.000 1.295 50 K HN -0.426 7.596 8.250 -0.033 0.209 0.497 51 A N -1.500 121.316 122.820 -0.006 0.000 2.476 51 A HA 0.038 nan 4.320 nan 0.000 0.275 51 A C 0.617 178.214 177.584 0.022 0.000 1.133 51 A CA 1.676 53.715 52.037 0.003 0.000 0.797 51 A CB -0.935 18.061 19.000 -0.006 0.000 1.081 51 A HN -0.527 7.614 8.150 -0.016 0.000 0.510 52 G N 3.401 112.232 108.800 0.051 0.000 2.211 52 G HA2 -0.350 nan 3.960 nan 0.000 0.201 52 G HA3 -0.350 nan 3.960 nan 0.000 0.201 52 G C 0.949 175.933 174.900 0.139 0.000 0.997 52 G CA -0.196 44.967 45.100 0.104 0.000 0.652 52 G HN 0.077 8.393 8.290 0.043 0.000 0.500 53 I N -0.846 119.780 120.570 0.093 0.000 2.399 53 I HA -0.470 nan 4.170 nan 0.000 0.254 53 I C 0.660 176.880 176.117 0.172 0.000 1.146 53 I CA 3.353 64.734 61.300 0.134 0.000 1.412 53 I CB -1.122 36.905 38.000 0.045 0.000 1.076 53 I HN -0.326 7.864 8.210 0.055 0.052 0.432 54 A N 0.613 123.485 122.820 0.085 0.000 1.948 54 A HA -0.428 nan 4.320 nan 0.000 0.220 54 A C 2.115 179.704 177.584 0.008 0.000 1.177 54 A CA 3.101 55.161 52.037 0.037 0.000 0.636 54 A CB -1.293 17.679 19.000 -0.048 0.000 0.815 54 A HN 0.248 8.418 8.150 0.060 0.016 0.449 55 H N -2.729 116.387 119.070 0.076 0.000 2.423 55 H HA -0.188 nan 4.556 nan 0.000 0.297 55 H C 2.971 178.334 175.328 0.057 0.000 1.075 55 H CA 3.928 60.008 56.048 0.054 0.000 1.342 55 H CB 0.012 29.793 29.762 0.032 0.000 1.395 55 H HN 0.017 8.318 8.280 0.231 0.117 0.530 56 L N -0.702 120.629 121.223 0.180 0.000 2.156 56 L HA -0.262 nan 4.340 nan 0.000 0.208 56 L C 1.280 178.131 176.870 -0.032 0.000 1.095 56 L CA 2.497 57.388 54.840 0.085 0.000 0.770 56 L CB -0.263 41.863 42.059 0.113 0.000 0.914 56 L HN -0.483 7.758 8.230 0.224 0.124 0.439 57 Y N -2.672 117.626 120.300 -0.003 0.000 2.462 57 Y HA 0.002 nan 4.550 nan 0.000 0.293 57 Y C 0.331 176.212 175.900 -0.032 0.000 1.195 57 Y CA -0.006 58.085 58.100 -0.016 0.000 1.276 57 Y CB -0.723 37.726 38.460 -0.018 0.000 1.082 57 Y HN -0.161 8.222 8.280 0.356 0.110 0.514 58 G N -1.084 107.729 108.800 0.022 0.000 2.182 58 G HA2 -0.463 nan 3.960 nan 0.000 0.248 58 G HA3 -0.463 nan 3.960 nan 0.000 0.248 58 G C 0.551 175.428 174.900 -0.037 0.000 1.042 58 G CA 0.124 45.216 45.100 -0.014 0.000 0.775 58 G HN -0.334 7.760 8.290 0.028 0.213 0.501 59 I N -1.326 119.188 120.570 -0.093 0.000 2.454 59 I HA -0.250 nan 4.170 nan 0.000 0.254 59 I C -0.405 175.633 176.117 -0.131 0.000 1.156 59 I CA 2.470 63.692 61.300 -0.131 0.000 1.433 59 I CB -0.038 37.829 38.000 -0.221 0.000 1.082 59 I HN 0.086 8.240 8.210 -0.094 0.000 0.432 60 A N -1.628 121.111 122.820 -0.136 0.000 2.630 60 A HA 0.178 nan 4.320 nan 0.000 0.290 60 A C -0.592 176.987 177.584 -0.008 0.000 1.267 60 A CA -0.733 51.273 52.037 -0.050 0.000 0.950 60 A CB -0.104 18.901 19.000 0.009 0.000 1.144 60 A HN -0.000 8.020 8.150 -0.141 0.045 0.527 72 K N 1.619 122.024 120.400 0.009 0.000 2.211 72 K HA -0.223 nan 4.320 nan 0.000 0.203 72 K C 1.402 178.005 176.600 0.005 0.000 1.050 72 K CA 2.252 58.543 56.287 0.007 0.000 0.945 72 K CB 0.076 32.580 32.500 0.007 0.000 0.732 72 K HN 0.045 8.301 8.250 0.010 0.000 0.451 73 L N -1.336 119.889 121.223 0.004 0.000 2.017 73 L HA -0.304 nan 4.340 nan 0.000 0.208 73 L C 0.345 177.214 176.870 -0.003 0.000 1.073 73 L CA 3.090 57.927 54.840 -0.006 0.000 0.745 73 L CB -0.486 41.568 42.059 -0.008 0.000 0.894 73 L HN -0.236 7.998 8.230 0.008 0.000 0.432 74 D N -3.864 116.541 120.400 0.008 0.000 2.355 74 D HA -0.185 nan 4.640 nan 0.000 0.218 74 D C 2.012 178.325 176.300 0.021 0.000 1.004 74 D CA 1.963 55.974 54.000 0.018 0.000 0.880 74 D CB -1.072 39.742 40.800 0.023 0.000 0.911 74 D HN -0.120 8.255 8.370 0.010 0.000 0.528 75 V N 0.677 120.600 119.914 0.015 0.000 2.535 75 V HA -0.155 nan 4.120 nan 0.000 0.246 75 V C 1.758 177.864 176.094 0.020 0.000 1.045 75 V CA 3.642 65.952 62.300 0.017 0.000 1.058 75 V CB -0.450 31.379 31.823 0.010 0.000 0.689 75 V HN -0.698 7.351 8.190 0.010 0.146 0.461 76 L N 0.152 121.381 121.223 0.011 0.000 1.994 76 L HA -0.370 nan 4.340 nan 0.000 0.208 76 L C 1.527 178.402 176.870 0.009 0.000 1.071 76 L CA 3.257 58.100 54.840 0.005 0.000 0.745 76 L CB -0.430 41.624 42.059 -0.008 0.000 0.892 76 L HN 0.133 8.367 8.230 0.007 0.000 0.431 77 S N -0.800 114.905 115.700 0.008 0.000 2.372 77 S HA -0.540 nan 4.470 nan 0.000 0.227 77 S C 2.170 176.809 174.600 0.066 0.000 1.044 77 S CA 4.322 62.535 58.200 0.021 0.000 1.050 77 S CB -0.728 62.490 63.200 0.029 0.000 0.901 77 S HN 0.238 8.548 8.310 -0.000 0.000 0.447 78 N N 0.013 118.773 118.700 0.100 0.000 2.166 78 N HA -0.224 nan 4.740 nan 0.000 0.186 78 N C 1.642 177.227 175.510 0.126 0.000 1.019 78 N CA 3.016 56.172 53.050 0.177 0.000 0.856 78 N CB -0.131 38.429 38.487 0.123 0.000 0.993 78 N HN -0.568 7.848 8.380 0.073 0.007 0.426 79 D N 0.351 120.789 120.400 0.063 0.000 2.183 79 D HA -0.136 nan 4.640 nan 0.000 0.203 79 D C 2.465 178.773 176.300 0.014 0.000 0.969 79 D CA 2.913 56.937 54.000 0.039 0.000 0.842 79 D CB -0.057 40.757 40.800 0.023 0.000 0.957 79 D HN -0.383 7.900 8.370 0.049 0.116 0.484 80 L N 0.110 121.332 121.223 -0.001 0.000 2.005 80 L HA -0.311 nan 4.340 nan 0.000 0.207 80 L C 2.006 178.834 176.870 -0.069 0.000 1.072 80 L CA 3.485 58.307 54.840 -0.030 0.000 0.744 80 L CB -0.024 42.017 42.059 -0.031 0.000 0.895 80 L HN 0.153 8.308 8.230 0.008 0.079 0.433 81 V N -0.690 119.158 119.914 -0.110 0.000 2.287 81 V HA -0.513 nan 4.120 nan 0.000 0.248 81 V C 2.144 178.080 176.094 -0.264 0.000 1.053 81 V CA 4.254 66.379 62.300 -0.292 0.000 1.027 81 V CB -0.680 30.783 31.823 -0.600 0.000 0.646 81 V HN 0.027 8.182 8.190 -0.059 0.000 0.447 82 M N -1.021 118.529 119.600 -0.083 0.000 2.067 82 M HA -0.467 nan 4.480 nan 0.000 0.260 82 M C 1.535 177.830 176.300 -0.009 0.000 1.069 82 M CA 3.481 58.801 55.300 0.033 0.000 1.117 82 M CB -0.188 32.495 32.600 0.138 0.000 1.334 82 M HN 0.041 8.331 8.290 0.000 0.000 0.407 83 N N -0.821 117.873 118.700 -0.011 0.000 2.244 83 N HA -0.256 nan 4.740 nan 0.000 0.183 83 N C 2.650 178.144 175.510 -0.027 0.000 1.016 83 N CA 2.983 56.026 53.050 -0.013 0.000 0.866 83 N CB -0.151 38.333 38.487 -0.005 0.000 0.980 83 N HN -0.428 7.948 8.380 -0.005 0.000 0.430 84 M N -0.170 119.398 119.600 -0.052 0.000 2.200 84 M HA -0.174 nan 4.480 nan 0.000 0.265 84 M C 2.020 178.284 176.300 -0.060 0.000 1.066 84 M CA 1.870 57.136 55.300 -0.056 0.000 1.127 84 M CB -0.511 32.039 32.600 -0.084 0.000 1.379 84 M HN -0.295 7.954 8.290 -0.067 0.000 0.420 85 L N -1.963 119.206 121.223 -0.091 0.000 2.072 85 L HA -0.349 nan 4.340 nan 0.000 0.205 85 L C 2.667 179.515 176.870 -0.036 0.000 1.079 85 L CA 2.614 57.409 54.840 -0.075 0.000 0.752 85 L CB -0.578 41.417 42.059 -0.108 0.000 0.906 85 L HN -0.043 8.114 8.230 -0.120 0.000 0.436 86 K N 0.398 120.773 120.400 -0.042 0.000 2.032 86 K HA -0.369 nan 4.320 nan 0.000 0.209 86 K C 2.611 179.133 176.600 -0.130 0.000 1.048 86 K CA 3.501 59.737 56.287 -0.084 0.000 0.927 86 K CB -0.223 32.233 32.500 -0.073 0.000 0.712 86 K HN 0.085 8.314 8.250 -0.035 0.000 0.441 87 S N -1.061 114.623 115.700 -0.027 0.000 2.595 87 S HA -0.099 nan 4.470 nan 0.000 0.235 87 S C 0.730 175.493 174.600 0.271 0.000 0.974 87 S CA 2.409 60.677 58.200 0.114 0.000 0.942 87 S CB -0.790 62.477 63.200 0.110 0.000 0.766 87 S HN -0.498 7.803 8.310 -0.015 0.000 0.536 88 S N 1.066 116.858 115.700 0.153 0.000 2.461 88 S HA -0.128 nan 4.470 nan 0.000 0.228 88 S C 0.146 174.955 174.600 0.349 0.000 1.005 88 S CA 1.131 59.440 58.200 0.183 0.000 0.942 88 S CB 0.623 63.863 63.200 0.067 0.000 0.776 88 S HN -0.507 7.633 8.310 0.053 0.201 0.514 89 F N -2.473 117.486 119.950 0.016 0.000 2.988 89 F HA -0.338 nan 4.527 nan 0.000 0.287 89 F C -0.642 175.187 175.800 0.049 0.000 0.781 89 F CA 0.732 58.748 58.000 0.026 0.000 1.221 89 F CB -1.844 37.167 39.000 0.018 0.000 1.392 89 F HN -0.505 7.797 8.300 0.074 0.043 0.425 90 A N -3.863 119.053 122.820 0.160 0.000 2.431 90 A HA 0.241 nan 4.320 nan 0.000 0.239 90 A C -1.777 175.929 177.584 0.203 0.000 1.230 90 A CA 0.259 52.418 52.037 0.204 0.000 0.928 90 A CB 1.593 20.721 19.000 0.212 0.000 1.006 90 A HN -0.392 7.796 8.150 0.117 0.032 0.520 91 T N -5.598 109.019 114.554 0.105 0.000 2.932 91 T HA 0.683 nan 4.350 nan 0.000 0.289 91 T C 0.231 174.959 174.700 0.046 0.000 1.039 91 T CA -2.229 59.935 62.100 0.106 0.000 1.024 91 T CB 2.753 71.673 68.868 0.087 0.000 1.090 91 T HN -0.506 7.761 8.240 0.045 0.000 0.496 92 C N -2.399 116.932 119.300 0.051 0.000 3.836 92 C HA 0.553 nan 4.460 nan 0.000 0.470 92 C C -1.194 173.814 174.990 0.031 0.000 1.496 92 C CA -0.322 58.708 59.018 0.019 0.000 2.135 92 C CB 1.864 29.605 27.740 0.001 0.000 3.162 92 C HN 0.619 8.899 8.230 0.083 0.000 0.666 93 V N 1.158 121.109 119.914 0.061 0.000 2.668 93 V HA 0.600 nan 4.120 nan 0.000 0.304 93 V C -2.609 173.550 176.094 0.108 0.000 1.071 93 V CA -0.066 62.272 62.300 0.064 0.000 0.894 93 V CB 2.830 34.681 31.823 0.045 0.000 1.008 93 V HN -0.830 7.411 8.190 0.085 0.000 0.425 94 L N 5.933 127.224 121.223 0.114 0.000 2.349 94 L HA 0.745 nan 4.340 nan 0.000 0.278 94 L C -1.506 175.415 176.870 0.085 0.000 0.996 94 L CA -0.977 53.971 54.840 0.180 0.000 0.825 94 L CB 2.681 44.891 42.059 0.252 0.000 1.243 94 L HN 0.528 8.809 8.230 0.085 0.000 0.412 95 V N 5.482 125.418 119.914 0.036 0.000 2.347 95 V HA 0.367 nan 4.120 nan 0.000 0.280 95 V C -1.616 174.221 176.094 -0.428 0.000 1.021 95 V CA -1.117 61.126 62.300 -0.096 0.000 0.847 95 V CB 1.059 32.882 31.823 0.000 0.000 0.990 95 V HN 0.754 9.020 8.190 0.127 0.000 0.444 96 S N 5.364 120.724 115.700 -0.566 0.000 2.509 96 S HA 0.422 nan 4.470 nan 0.000 0.297 96 S C 0.835 175.073 174.600 -0.604 0.000 1.118 96 S CA -2.360 55.274 58.200 -0.942 0.000 1.074 96 S CB 1.593 64.315 63.200 -0.798 0.000 1.038 96 S HN 0.263 8.387 8.310 -0.311 0.000 0.498 97 E N 8.975 128.638 120.200 -0.896 0.000 2.097 97 E HA -0.327 nan 4.350 nan 0.000 0.196 97 E C 0.714 177.166 176.600 -0.246 0.000 1.000 97 E CA 2.955 58.916 56.400 -0.731 0.000 0.804 97 E CB -0.063 29.227 29.700 -0.684 0.000 0.740 97 E HN 0.295 8.033 8.360 -1.036 0.000 0.454 98 E N -3.733 116.328 120.200 -0.232 0.000 2.401 98 E HA -0.134 nan 4.350 nan 0.000 0.199 98 E C -0.064 176.477 176.600 -0.099 0.000 1.023 98 E CA 1.234 57.558 56.400 -0.127 0.000 0.859 98 E CB 0.378 30.027 29.700 -0.086 0.000 0.780 98 E HN -0.638 7.515 8.360 -0.313 0.020 0.523 99 D N -0.543 119.803 120.400 -0.089 0.000 2.649 99 D HA 0.244 nan 4.640 nan 0.000 0.249 99 D C -0.667 175.640 176.300 0.011 0.000 1.112 99 D CA -0.805 53.170 54.000 -0.041 0.000 0.850 99 D CB 2.311 43.101 40.800 -0.017 0.000 1.399 99 D HN -0.429 7.697 8.370 -0.103 0.182 0.503 100 K N 2.957 123.302 120.400 -0.092 0.000 2.074 100 K HA -0.364 nan 4.320 nan 0.000 0.209 100 K C -0.248 176.256 176.600 -0.160 0.000 1.048 100 K CA 2.308 58.465 56.287 -0.218 0.000 0.926 100 K CB 0.434 32.720 32.500 -0.356 0.000 0.713 100 K HN 0.531 8.722 8.250 -0.099 0.000 0.444 101 H N -4.280 114.855 119.070 0.109 0.000 2.737 101 H HA 0.161 nan 4.556 nan 0.000 0.358 101 H C -1.353 174.005 175.328 0.050 0.000 1.187 101 H CA -1.353 54.744 56.048 0.082 0.000 1.221 101 H CB 2.350 32.138 29.762 0.042 0.000 1.799 101 H HN -0.668 7.612 8.280 0.045 0.026 0.568 102 A N -0.210 122.707 122.820 0.162 0.000 2.407 102 A HA 0.027 nan 4.320 nan 0.000 0.248 102 A C -0.367 177.263 177.584 0.077 0.000 1.082 102 A CA -0.019 52.064 52.037 0.077 0.000 0.785 102 A CB 0.895 19.924 19.000 0.050 0.000 1.020 102 A HN 0.002 8.442 8.150 0.189 -0.176 0.489 103 I N 2.005 122.609 120.570 0.057 0.000 2.353 103 I HA 0.084 nan 4.170 nan 0.000 0.293 103 I C -1.144 174.997 176.117 0.040 0.000 0.992 103 I CA -0.315 61.016 61.300 0.052 0.000 1.268 103 I CB 1.749 39.786 38.000 0.062 0.000 1.387 103 I HN 0.446 8.686 8.210 0.049 0.000 0.478 104 I N 6.431 127.015 120.570 0.023 0.000 2.392 104 I HA 0.341 nan 4.170 nan 0.000 0.295 104 I C -0.522 175.596 176.117 0.001 0.000 0.985 104 I CA -2.142 59.164 61.300 0.011 0.000 1.221 104 I CB 0.558 38.558 38.000 -0.000 0.000 1.366 104 I HN -0.105 8.116 8.210 0.018 0.000 0.467 105 V N 6.875 126.784 119.914 -0.008 0.000 2.732 105 V HA 0.049 nan 4.120 nan 0.000 0.297 105 V C 0.031 176.097 176.094 -0.048 0.000 1.060 105 V CA -0.773 61.506 62.300 -0.034 0.000 1.038 105 V CB 0.632 32.425 31.823 -0.050 0.000 1.003 105 V HN 0.487 8.578 8.190 -0.003 0.098 0.481 106 E N 3.991 124.152 120.200 -0.065 0.000 2.442 106 E HA -0.032 nan 4.350 nan 0.000 0.262 106 E C -0.126 176.434 176.600 -0.067 0.000 1.004 106 E CA -0.350 56.014 56.400 -0.060 0.000 0.928 106 E CB -0.645 29.014 29.700 -0.069 0.000 0.937 106 E HN 0.262 8.577 8.360 -0.075 0.000 0.446 107 P HA -0.232 nan 4.420 nan 0.000 0.218 107 P C 0.962 178.244 177.300 -0.029 0.000 1.148 107 P CA 2.693 65.775 63.100 -0.030 0.000 0.822 107 P CB -0.034 31.656 31.700 -0.016 0.000 0.784 108 E N -1.749 118.432 120.200 -0.032 0.000 2.427 108 E HA -0.123 nan 4.350 nan 0.000 0.196 108 E C 0.794 177.349 176.600 -0.076 0.000 1.028 108 E CA 1.731 58.132 56.400 0.000 0.000 0.864 108 E CB -1.062 28.660 29.700 0.036 0.000 0.813 108 E HN 0.621 8.940 8.360 -0.035 0.020 0.514 109 K N -2.028 118.214 120.400 -0.264 0.000 2.413 109 K HA 0.183 nan 4.320 nan 0.000 0.204 109 K C -1.162 175.230 176.600 -0.346 0.000 1.041 109 K CA -0.951 54.937 56.287 -0.666 0.000 1.082 109 K CB 1.098 33.123 32.500 -0.791 0.000 0.871 109 K HN -0.176 7.797 8.250 -0.188 0.164 0.535 110 R N -0.790 119.628 120.500 -0.137 0.000 2.543 110 R HA -0.163 nan 4.340 nan 0.000 0.277 110 R C -0.005 176.293 176.300 -0.002 0.000 1.074 110 R CA 0.900 56.964 56.100 -0.059 0.000 1.076 110 R CB 0.651 30.930 30.300 -0.034 0.000 0.993 110 R HN -0.894 7.258 8.270 -0.103 0.056 0.459 111 G N 2.852 111.662 108.800 0.016 0.000 3.257 111 G HA2 0.413 nan 3.960 nan 0.000 0.205 111 G HA3 0.413 nan 3.960 nan 0.000 0.205 111 G C -1.659 173.218 174.900 -0.038 0.000 1.234 111 G CA -0.711 44.412 45.100 0.038 0.000 0.918 111 G HN 0.001 8.165 8.290 0.009 0.132 0.602 112 K N -2.511 117.792 120.400 -0.162 0.000 2.373 112 K HA 0.268 nan 4.320 nan 0.000 0.202 112 K C -0.954 175.376 176.600 -0.449 0.000 1.025 112 K CA 0.197 56.282 56.287 -0.336 0.000 1.115 112 K CB 1.252 33.487 32.500 -0.441 0.000 0.858 112 K HN -0.092 8.387 8.250 -0.144 -0.315 0.525 113 Y N -0.644 119.686 120.300 0.049 0.000 2.360 113 Y HA 0.334 nan 4.550 nan 0.000 0.337 113 Y C -1.368 174.583 175.900 0.085 0.000 1.039 113 Y CA -0.974 57.168 58.100 0.070 0.000 1.109 113 Y CB 2.014 40.510 38.460 0.059 0.000 1.201 113 Y HN -0.200 8.073 8.280 0.071 0.049 0.458 114 V N 3.723 123.809 119.914 0.287 0.000 2.370 114 V HA 0.464 nan 4.120 nan 0.000 0.279 114 V C -1.314 174.965 176.094 0.309 0.000 1.029 114 V CA -0.435 62.011 62.300 0.243 0.000 0.870 114 V CB 0.128 32.069 31.823 0.195 0.000 0.984 114 V HN 0.570 8.854 8.190 0.345 0.113 0.451 115 V N 6.567 126.647 119.914 0.276 0.000 2.459 115 V HA 0.657 nan 4.120 nan 0.000 0.295 115 V C -1.384 174.936 176.094 0.376 0.000 1.029 115 V CA -1.894 60.590 62.300 0.306 0.000 0.874 115 V CB 2.159 34.134 31.823 0.253 0.000 0.985 115 V HN 0.274 8.611 8.190 0.245 0.000 0.438 116 C N 6.261 125.789 119.300 0.379 0.000 2.345 116 C HA 1.027 nan 4.460 nan 0.000 0.323 116 C C -1.498 173.743 174.990 0.419 0.000 1.276 116 C CA -1.666 57.554 59.018 0.337 0.000 1.543 116 C CB 0.425 28.363 27.740 0.330 0.000 2.211 116 C HN 0.579 9.012 8.230 0.339 0.000 0.493 117 F N 1.228 121.263 119.950 0.141 0.000 2.619 117 F HA 0.653 nan 4.527 nan 0.000 0.308 117 F C -3.061 172.711 175.800 -0.046 0.000 1.097 117 F CA -2.396 55.675 58.000 0.118 0.000 0.953 117 F CB 2.806 41.882 39.000 0.126 0.000 1.287 117 F HN 0.905 9.058 8.300 -0.246 0.000 0.446 118 D N 1.418 121.931 120.400 0.188 0.000 2.427 118 D HA 0.581 nan 4.640 nan 0.000 0.226 118 D C -1.054 175.374 176.300 0.214 0.000 1.076 118 D CA -3.887 50.127 54.000 0.023 0.000 0.849 118 D CB 2.089 42.953 40.800 0.107 0.000 1.052 118 D HN 0.258 8.822 8.370 0.324 0.000 0.515 119 P HA -0.038 nan 4.420 nan 0.000 0.222 119 P C -1.469 175.948 177.300 0.195 0.000 1.153 119 P CA 1.245 64.522 63.100 0.295 0.000 0.798 119 P CB 0.563 32.452 31.700 0.314 0.000 0.796 120 L N -2.147 119.161 121.223 0.142 0.000 2.492 120 L HA 0.198 nan 4.340 nan 0.000 0.259 120 L C -2.594 174.345 176.870 0.115 0.000 1.229 120 L CA -0.472 54.451 54.840 0.139 0.000 0.903 120 L CB 1.505 43.612 42.059 0.080 0.000 1.114 120 L HN -0.919 7.376 8.230 0.108 0.000 0.494 121 D N 6.218 126.696 120.400 0.129 0.000 2.472 121 D HA -0.097 nan 4.640 nan 0.000 0.248 121 D C 0.483 176.830 176.300 0.079 0.000 1.174 121 D CA 1.812 55.868 54.000 0.095 0.000 0.883 121 D CB 1.014 41.863 40.800 0.081 0.000 1.149 121 D HN 0.383 8.852 8.370 0.164 0.000 0.488 122 G N 3.940 112.780 108.800 0.068 0.000 2.149 122 G HA2 -0.372 nan 3.960 nan 0.000 0.235 122 G HA3 -0.372 nan 3.960 nan 0.000 0.235 122 G C 0.114 175.048 174.900 0.057 0.000 1.018 122 G CA 0.552 45.688 45.100 0.059 0.000 0.728 122 G HN 0.286 8.617 8.290 0.068 0.000 0.508 123 S N 0.627 116.360 115.700 0.055 0.000 3.864 123 S HA -0.028 nan 4.470 nan 0.000 0.202 123 S C -0.342 174.282 174.600 0.040 0.000 1.402 123 S CA -0.188 58.039 58.200 0.046 0.000 1.072 123 S CB -1.051 62.173 63.200 0.041 0.000 1.383 123 S HN -0.439 7.906 8.310 0.058 0.000 0.458 124 S N 0.118 115.844 115.700 0.043 0.000 2.818 124 S HA 0.157 nan 4.470 nan 0.000 0.251 124 S C 1.268 175.891 174.600 0.040 0.000 1.083 124 S CA 0.915 59.140 58.200 0.043 0.000 0.871 124 S CB 1.425 64.656 63.200 0.052 0.000 0.831 124 S HN 0.014 8.233 8.310 0.047 0.119 0.470 125 N N 3.792 122.516 118.700 0.040 0.000 2.512 125 N HA -0.131 nan 4.740 nan 0.000 0.183 125 N C 1.728 177.257 175.510 0.031 0.000 1.073 125 N CA 2.565 55.635 53.050 0.033 0.000 0.911 125 N CB -0.305 38.198 38.487 0.028 0.000 0.964 125 N HN -0.243 8.163 8.380 0.044 0.000 0.447 126 I N 0.302 120.892 120.570 0.033 0.000 2.454 126 I HA -0.413 nan 4.170 nan 0.000 0.254 126 I C 1.252 177.384 176.117 0.025 0.000 1.156 126 I CA 3.072 64.389 61.300 0.029 0.000 1.433 126 I CB -0.008 38.008 38.000 0.026 0.000 1.082 126 I HN -0.238 7.951 8.210 0.036 0.042 0.432 127 D N 1.441 121.857 120.400 0.026 0.000 2.117 127 D HA -0.188 nan 4.640 nan 0.000 0.197 127 D C 0.931 177.244 176.300 0.022 0.000 0.987 127 D CA 3.249 57.264 54.000 0.026 0.000 0.829 127 D CB -0.101 40.715 40.800 0.027 0.000 0.961 127 D HN -0.341 8.026 8.370 0.029 0.020 0.460 128 C N -3.904 115.410 119.300 0.022 0.000 2.576 128 C HA 0.084 nan 4.460 nan 0.000 0.267 128 C C 0.005 175.005 174.990 0.017 0.000 1.364 128 C CA -0.792 58.238 59.018 0.019 0.000 1.723 128 C CB -0.387 27.366 27.740 0.022 0.000 1.778 128 C HN -0.353 7.880 8.230 0.025 0.013 0.572 129 L N -2.827 118.407 121.223 0.018 0.000 4.001 129 L HA -0.383 nan 4.340 nan 0.000 0.413 129 L C -0.367 176.516 176.870 0.021 0.000 1.185 129 L CA 0.447 55.298 54.840 0.018 0.000 0.963 129 L CB -2.257 39.808 42.059 0.012 0.000 1.976 129 L HN -0.678 7.411 8.230 0.020 0.154 0.939 130 V N -4.923 115.005 119.914 0.022 0.000 3.134 130 V HA 0.229 nan 4.120 nan 0.000 0.313 130 V C 0.534 176.646 176.094 0.031 0.000 1.069 130 V CA -2.647 59.665 62.300 0.020 0.000 1.048 130 V CB 0.561 32.389 31.823 0.009 0.000 1.119 130 V HN -0.577 7.627 8.190 0.023 0.000 0.461 131 S N 1.241 116.958 115.700 0.029 0.000 2.642 131 S HA -0.130 nan 4.470 nan 0.000 0.308 131 S C -1.371 173.261 174.600 0.054 0.000 1.255 131 S CA 0.990 59.215 58.200 0.043 0.000 1.057 131 S CB 0.221 63.430 63.200 0.015 0.000 0.785 131 S HN -0.001 8.321 8.310 0.019 0.000 0.500 132 V N 3.681 123.662 119.914 0.112 0.000 3.181 132 V HA 0.760 nan 4.120 nan 0.000 0.314 132 V C -1.759 174.465 176.094 0.216 0.000 1.173 132 V CA -2.579 59.809 62.300 0.145 0.000 1.052 132 V CB 4.338 36.247 31.823 0.144 0.000 1.123 132 V HN -0.470 7.811 8.190 0.151 0.000 0.454 133 G N -0.427 108.520 108.800 0.245 0.000 2.550 133 G HA2 0.477 nan 3.960 nan 0.000 0.293 133 G HA3 0.477 nan 3.960 nan 0.000 0.293 133 G C -2.965 172.104 174.900 0.282 0.000 1.402 133 G CA 0.364 45.565 45.100 0.169 0.000 0.784 133 G HN -0.467 7.953 8.290 0.217 0.000 0.482 134 T N 1.548 116.249 114.554 0.244 0.000 2.841 134 T HA 0.781 nan 4.350 nan 0.000 0.283 134 T C -1.410 173.466 174.700 0.293 0.000 1.000 134 T CA -0.440 61.838 62.100 0.298 0.000 0.977 134 T CB 1.897 70.969 68.868 0.340 0.000 0.979 134 T HN 0.120 8.415 8.240 0.093 0.000 0.446 135 I N 4.684 125.435 120.570 0.301 0.000 2.545 135 I HA 0.922 nan 4.170 nan 0.000 0.292 135 I C -2.111 174.195 176.117 0.315 0.000 1.040 135 I CA -1.239 60.203 61.300 0.236 0.000 1.068 135 I CB 3.201 41.287 38.000 0.143 0.000 1.251 135 I HN 0.400 8.795 8.210 0.307 0.000 0.424 136 F N 2.722 122.756 119.950 0.141 0.000 2.645 136 F HA 0.921 nan 4.527 nan 0.000 0.310 136 F C -2.276 173.550 175.800 0.043 0.000 1.102 136 F CA -2.501 55.575 58.000 0.127 0.000 0.952 136 F CB 2.921 41.957 39.000 0.060 0.000 1.326 136 F HN 0.781 8.812 8.300 -0.447 0.000 0.456 137 G N -1.451 107.387 108.800 0.064 0.000 2.682 137 G HA2 0.791 nan 3.960 nan 0.000 0.300 137 G HA3 0.791 nan 3.960 nan 0.000 0.300 137 G C -3.018 171.826 174.900 -0.093 0.000 1.391 137 G CA -0.670 44.330 45.100 -0.167 0.000 0.990 137 G HN 0.333 8.766 8.290 0.239 0.000 0.501 138 I N 1.658 122.085 120.570 -0.238 0.000 2.545 138 I HA 0.831 nan 4.170 nan 0.000 0.292 138 I C -1.925 174.099 176.117 -0.155 0.000 1.040 138 I CA -1.312 59.943 61.300 -0.075 0.000 1.068 138 I CB 3.721 41.694 38.000 -0.044 0.000 1.251 138 I HN 0.595 8.576 8.210 -0.382 0.000 0.424 139 Y N 3.595 123.980 120.300 0.140 0.000 2.602 139 Y HA 0.558 nan 4.550 nan 0.000 0.342 139 Y C -1.713 174.338 175.900 0.252 0.000 1.029 139 Y CA -2.044 56.139 58.100 0.139 0.000 1.080 139 Y CB 4.179 42.685 38.460 0.077 0.000 1.284 139 Y HN 0.952 9.350 8.280 0.364 0.100 0.485 140 R N 0.437 121.144 120.500 0.344 0.000 2.460 140 R HA 0.489 nan 4.340 nan 0.000 0.303 140 R C -1.364 174.958 176.300 0.038 0.000 0.968 140 R CA -1.746 54.416 56.100 0.103 0.000 0.889 140 R CB 2.469 32.814 30.300 0.075 0.000 1.123 140 R HN 0.475 8.948 8.270 0.339 0.000 0.455 141 K N 5.813 126.180 120.400 -0.055 0.000 2.379 141 K HA -0.076 nan 4.320 nan 0.000 0.284 141 K C 0.098 176.673 176.600 -0.041 0.000 1.044 141 K CA 0.817 57.079 56.287 -0.041 0.000 0.974 141 K CB 0.384 32.849 32.500 -0.058 0.000 0.962 141 K HN 0.576 8.733 8.250 -0.155 0.000 0.474 142 K N 4.754 125.137 120.400 -0.027 0.000 2.393 142 K HA 0.004 nan 4.320 nan 0.000 0.193 142 K C -0.894 175.692 176.600 -0.023 0.000 1.026 142 K CA 0.169 56.444 56.287 -0.020 0.000 1.064 142 K CB 0.276 32.767 32.500 -0.015 0.000 0.833 142 K HN 0.601 8.832 8.250 -0.031 0.000 0.521 143 S N -2.904 112.779 115.700 -0.028 0.000 2.569 143 S HA 0.230 nan 4.470 nan 0.000 0.280 143 S C 0.310 174.895 174.600 -0.024 0.000 1.111 143 S CA -1.357 56.829 58.200 -0.023 0.000 0.887 143 S CB 2.757 65.944 63.200 -0.023 0.000 1.095 143 S HN -0.779 7.512 8.310 -0.032 0.000 0.476 144 T N 2.054 116.596 114.554 -0.020 0.000 2.977 144 T HA -0.097 nan 4.350 nan 0.000 0.271 144 T C 0.224 174.914 174.700 -0.017 0.000 1.105 144 T CA 1.535 63.624 62.100 -0.018 0.000 1.116 144 T CB -0.191 68.668 68.868 -0.014 0.000 0.878 144 T HN 0.385 8.615 8.240 -0.017 0.000 0.509 145 D N 1.772 122.162 120.400 -0.017 0.000 2.358 145 D HA 0.044 nan 4.640 nan 0.000 0.244 145 D C -0.676 175.614 176.300 -0.016 0.000 1.163 145 D CA -0.516 53.475 54.000 -0.015 0.000 0.945 145 D CB 0.738 41.529 40.800 -0.015 0.000 1.152 145 D HN -0.628 7.650 8.370 -0.019 0.081 0.451 146 E N 0.499 120.691 120.200 -0.014 0.000 2.465 146 E HA -0.023 nan 4.350 nan 0.000 0.260 146 E C -0.926 175.665 176.600 -0.015 0.000 0.980 146 E CA -1.049 55.342 56.400 -0.014 0.000 0.927 146 E CB 0.516 30.209 29.700 -0.013 0.000 0.934 146 E HN 0.190 8.542 8.360 -0.013 0.000 0.459 147 P HA 0.037 nan 4.420 nan 0.000 0.269 147 P C -1.609 175.685 177.300 -0.011 0.000 1.209 147 P CA 0.026 63.118 63.100 -0.013 0.000 0.776 147 P CB 0.482 32.176 31.700 -0.010 0.000 0.876 148 S N 2.698 118.392 115.700 -0.010 0.000 2.643 148 S HA 0.268 nan 4.470 nan 0.000 0.270 148 S C 0.640 175.236 174.600 -0.006 0.000 1.166 148 S CA -1.632 56.563 58.200 -0.008 0.000 0.815 148 S CB 2.329 65.521 63.200 -0.012 0.000 1.139 148 S HN -0.073 8.485 8.310 -0.012 -0.256 0.472 149 E N 3.492 123.692 120.200 0.001 0.000 2.171 149 E HA -0.360 nan 4.350 nan 0.000 0.197 149 E C 1.273 177.859 176.600 -0.024 0.000 0.997 149 E CA 3.496 59.895 56.400 -0.002 0.000 0.810 149 E CB -0.558 29.150 29.700 0.014 0.000 0.738 149 E HN 0.539 8.903 8.360 0.006 0.000 0.467 150 K N -2.789 117.595 120.400 -0.026 0.000 2.280 150 K HA -0.200 nan 4.320 nan 0.000 0.202 150 K C 2.141 178.702 176.600 -0.065 0.000 1.047 150 K CA 2.016 58.278 56.287 -0.042 0.000 0.942 150 K CB -1.232 31.248 32.500 -0.032 0.000 0.739 150 K HN -0.052 8.153 8.250 -0.018 0.034 0.457 151 D N -0.154 120.211 120.400 -0.058 0.000 2.219 151 D HA -0.138 nan 4.640 nan 0.000 0.205 151 D C 0.567 176.787 176.300 -0.132 0.000 0.970 151 D CA 2.545 56.500 54.000 -0.075 0.000 0.851 151 D CB -0.501 40.276 40.800 -0.039 0.000 0.943 151 D HN -0.343 7.956 8.370 -0.040 0.048 0.488 152 A N -3.050 119.702 122.820 -0.114 0.000 2.169 152 A HA 0.071 nan 4.320 nan 0.000 0.212 152 A C 0.596 178.039 177.584 -0.235 0.000 1.153 152 A CA 0.865 52.810 52.037 -0.154 0.000 0.756 152 A CB 0.771 19.742 19.000 -0.048 0.000 0.813 152 A HN -0.302 7.654 8.150 -0.074 0.149 0.471 153 L N -0.674 120.440 121.223 -0.182 0.000 2.583 153 L HA -0.047 nan 4.340 nan 0.000 0.239 153 L C -0.884 175.870 176.870 -0.193 0.000 1.347 153 L CA -0.387 54.359 54.840 -0.156 0.000 1.246 153 L CB -1.931 40.071 42.059 -0.094 0.000 1.496 153 L HN -0.443 7.508 8.230 -0.146 0.191 0.413 154 Q N 0.485 120.084 119.800 -0.335 0.000 2.337 154 Q HA 0.483 nan 4.340 nan 0.000 0.266 154 Q C -2.055 173.850 176.000 -0.158 0.000 1.023 154 Q CA -3.650 51.958 55.803 -0.325 0.000 0.829 154 Q CB 2.186 30.552 28.738 -0.619 0.000 1.306 154 Q HN -0.151 7.795 8.270 -0.438 0.062 0.449 155 P HA 0.023 nan 4.420 nan 0.000 0.271 155 P C 0.385 177.807 177.300 0.205 0.000 1.218 155 P CA -0.310 62.835 63.100 0.075 0.000 0.780 155 P CB 0.793 32.524 31.700 0.051 0.000 0.901 156 G N 1.280 110.206 108.800 0.210 0.000 2.516 156 G HA2 -0.394 nan 3.960 nan 0.000 0.221 156 G HA3 -0.394 nan 3.960 nan 0.000 0.221 156 G C 1.547 176.556 174.900 0.182 0.000 1.107 156 G CA 1.878 47.100 45.100 0.204 0.000 0.747 156 G HN 0.810 9.270 8.290 0.148 -0.081 0.567 157 R N 1.438 122.045 120.500 0.177 0.000 2.159 157 R HA -0.250 nan 4.340 nan 0.000 0.237 157 R C 1.242 177.647 176.300 0.176 0.000 1.131 157 R CA 2.022 58.223 56.100 0.168 0.000 0.982 157 R CB -0.242 30.129 30.300 0.118 0.000 0.868 157 R HN -0.092 8.220 8.270 0.152 0.049 0.453 158 N N -3.068 115.760 118.700 0.212 0.000 2.322 158 N HA 0.020 nan 4.740 nan 0.000 0.194 158 N C -0.064 175.563 175.510 0.194 0.000 1.126 158 N CA -0.170 53.018 53.050 0.230 0.000 0.845 158 N CB 0.317 38.964 38.487 0.266 0.000 0.976 158 N HN -0.247 8.138 8.380 0.255 0.148 0.475 159 L N -0.472 120.709 121.223 -0.070 0.000 2.456 159 L HA -0.154 nan 4.340 nan 0.000 0.272 159 L C 0.487 177.181 176.870 -0.293 0.000 1.189 159 L CA 0.883 55.422 54.840 -0.501 0.000 0.846 159 L CB 0.367 41.841 42.059 -0.975 0.000 1.111 159 L HN -0.448 7.605 8.230 -0.015 0.168 0.475 160 V N 3.043 122.819 119.914 -0.231 0.000 2.331 160 V HA -0.110 nan 4.120 nan 0.000 0.242 160 V C -1.038 174.976 176.094 -0.133 0.000 1.034 160 V CA 2.459 64.714 62.300 -0.076 0.000 1.027 160 V CB 0.533 32.365 31.823 0.015 0.000 0.667 160 V HN 0.315 8.333 8.190 -0.286 0.000 0.457 161 A N -5.823 116.853 122.820 -0.240 0.000 2.572 161 A HA 0.728 nan 4.320 nan 0.000 0.295 161 A C -3.099 174.317 177.584 -0.280 0.000 1.072 161 A CA -1.134 50.812 52.037 -0.151 0.000 0.691 161 A CB 3.319 22.311 19.000 -0.012 0.000 1.291 161 A HN -0.818 7.155 8.150 -0.295 0.000 0.404 162 A N -0.976 121.699 122.820 -0.242 0.000 2.606 162 A HA 0.991 nan 4.320 nan 0.000 0.293 162 A C -2.327 174.955 177.584 -0.504 0.000 1.082 162 A CA -1.020 50.758 52.037 -0.432 0.000 0.685 162 A CB 3.272 22.044 19.000 -0.381 0.000 1.284 162 A HN 0.687 8.803 8.150 -0.058 0.000 0.408 163 G N -2.322 105.845 108.800 -1.055 0.000 2.428 163 G HA2 0.771 nan 3.960 nan 0.000 0.305 163 G HA3 0.771 nan 3.960 nan 0.000 0.305 163 G C -3.271 171.271 174.900 -0.595 0.000 1.260 163 G CA 0.962 45.640 45.100 -0.704 0.000 0.853 163 G HN 0.330 7.805 8.290 -1.358 0.000 0.480 164 Y N -5.209 114.949 120.300 -0.237 0.000 2.713 164 Y HA 0.894 nan 4.550 nan 0.000 0.335 164 Y C -3.115 172.787 175.900 0.003 0.000 1.222 164 Y CA -2.014 56.055 58.100 -0.051 0.000 1.061 164 Y CB 2.453 40.860 38.460 -0.088 0.000 1.314 164 Y HN -0.101 7.941 8.280 -0.397 0.000 0.453 165 A N -1.842 121.064 122.820 0.144 0.000 2.374 165 A HA 0.771 nan 4.320 nan 0.000 0.305 165 A C -2.947 174.475 177.584 -0.271 0.000 1.053 165 A CA -1.600 50.356 52.037 -0.135 0.000 0.726 165 A CB 2.813 21.695 19.000 -0.196 0.000 1.229 165 A HN 0.725 9.004 8.150 0.215 0.000 0.431 166 L N 3.512 124.561 121.223 -0.290 0.000 2.282 166 L HA 0.592 nan 4.340 nan 0.000 0.288 166 L C -2.029 174.591 176.870 -0.417 0.000 1.033 166 L CA -1.712 52.951 54.840 -0.294 0.000 0.807 166 L CB 2.767 44.694 42.059 -0.220 0.000 1.209 166 L HN 0.454 8.534 8.230 -0.250 0.000 0.423 167 Y N 6.298 126.621 120.300 0.038 0.000 2.921 167 Y HA 0.294 nan 4.550 nan 0.000 0.346 167 Y C -0.270 175.639 175.900 0.015 0.000 1.182 167 Y CA -1.447 56.673 58.100 0.032 0.000 1.319 167 Y CB -1.602 36.880 38.460 0.036 0.000 1.403 167 Y HN 0.445 8.654 8.280 -0.117 0.000 0.554 168 G N 0.864 109.695 108.800 0.052 0.000 3.182 168 G HA2 0.157 nan 3.960 nan 0.000 0.167 168 G HA3 0.157 nan 3.960 nan 0.000 0.167 168 G C 0.006 174.932 174.900 0.045 0.000 1.537 168 G CA -0.931 44.192 45.100 0.037 0.000 1.046 168 G HN -0.661 7.600 8.290 0.007 0.033 0.580 169 S N -0.126 115.591 115.700 0.029 0.000 2.428 169 S HA -0.192 nan 4.470 nan 0.000 0.230 169 S C -0.293 174.324 174.600 0.028 0.000 1.014 169 S CA 2.068 60.283 58.200 0.026 0.000 0.957 169 S CB -0.102 63.109 63.200 0.018 0.000 0.784 169 S HN 0.465 8.789 8.310 0.024 0.000 0.499 170 A N 1.344 124.181 122.820 0.028 0.000 2.479 170 A HA 0.240 nan 4.320 nan 0.000 0.296 170 A C -1.858 175.748 177.584 0.036 0.000 1.121 170 A CA -0.909 51.145 52.037 0.029 0.000 0.743 170 A CB 2.214 21.227 19.000 0.022 0.000 1.323 170 A HN -0.638 7.508 8.150 0.024 0.019 0.415 171 T N 1.666 116.250 114.554 0.050 0.000 2.771 171 T HA 0.425 nan 4.350 nan 0.000 0.291 171 T C -1.550 173.210 174.700 0.100 0.000 0.954 171 T CA 0.693 62.834 62.100 0.069 0.000 1.045 171 T CB 0.099 69.051 68.868 0.141 0.000 0.917 171 T HN 0.450 8.711 8.240 0.035 0.000 0.484 172 M N 6.672 126.291 119.600 0.033 0.000 2.530 172 M HA 0.856 nan 4.480 nan 0.000 0.307 172 M C -2.714 173.570 176.300 -0.026 0.000 1.161 172 M CA -1.085 54.258 55.300 0.071 0.000 0.903 172 M CB 4.078 36.661 32.600 -0.028 0.000 1.711 172 M HN 0.146 8.387 8.290 -0.083 0.000 0.451 173 L N 4.223 125.416 121.223 -0.050 0.000 2.333 173 L HA 0.756 nan 4.340 nan 0.000 0.280 173 L C -2.447 174.297 176.870 -0.210 0.000 1.004 173 L CA -1.214 53.467 54.840 -0.266 0.000 0.820 173 L CB 3.200 44.870 42.059 -0.650 0.000 1.247 173 L HN 0.393 8.676 8.230 0.088 0.000 0.416 174 V N 6.819 126.476 119.914 -0.428 0.000 2.357 174 V HA 0.567 nan 4.120 nan 0.000 0.284 174 V C -1.911 174.030 176.094 -0.254 0.000 1.018 174 V CA -1.194 60.880 62.300 -0.377 0.000 0.841 174 V CB 1.058 32.445 31.823 -0.726 0.000 0.991 174 V HN 0.536 8.361 8.190 -0.608 0.000 0.437 175 L N 8.945 130.138 121.223 -0.050 0.000 2.322 175 L HA 0.914 nan 4.340 nan 0.000 0.281 175 L C -2.636 174.266 176.870 0.053 0.000 1.014 175 L CA -1.691 53.163 54.840 0.023 0.000 0.815 175 L CB 4.035 46.135 42.059 0.069 0.000 1.247 175 L HN 0.363 8.611 8.230 0.031 0.000 0.421 176 A N 6.295 129.162 122.820 0.079 0.000 2.332 176 A HA 0.874 nan 4.320 nan 0.000 0.300 176 A C -2.184 175.555 177.584 0.258 0.000 1.153 176 A CA -1.205 50.917 52.037 0.142 0.000 0.764 176 A CB 1.970 21.059 19.000 0.149 0.000 1.174 176 A HN 0.935 9.117 8.150 0.054 0.000 0.467 177 M N 2.145 121.877 119.600 0.220 0.000 2.775 177 M HA 0.428 nan 4.480 nan 0.000 0.296 177 M C 0.419 176.833 176.300 0.189 0.000 1.248 177 M CA -1.004 54.432 55.300 0.226 0.000 0.800 177 M CB 3.838 36.537 32.600 0.165 0.000 1.765 177 M HN 0.222 8.612 8.290 0.167 0.000 0.472 178 D N 1.092 121.593 120.400 0.168 0.000 2.221 178 D HA -0.267 nan 4.640 nan 0.000 0.204 178 D C 1.570 177.905 176.300 0.059 0.000 0.982 178 D CA 3.188 57.253 54.000 0.109 0.000 0.857 178 D CB 0.067 40.929 40.800 0.103 0.000 0.934 178 D HN 0.823 9.293 8.370 0.168 0.000 0.475 179 C N -6.485 112.858 119.300 0.072 0.000 2.485 179 C HA 0.319 nan 4.460 nan 0.000 0.277 179 C C 0.482 175.505 174.990 0.054 0.000 1.376 179 C CA -1.089 57.965 59.018 0.060 0.000 1.759 179 C CB -0.796 26.989 27.740 0.076 0.000 1.970 179 C HN 0.096 8.337 8.230 0.096 0.046 0.509 180 G N -0.876 107.959 108.800 0.059 0.000 2.327 180 G HA2 -0.016 nan 3.960 nan 0.000 0.291 180 G HA3 -0.016 nan 3.960 nan 0.000 0.291 180 G C -3.392 171.531 174.900 0.039 0.000 1.290 180 G CA -0.173 44.946 45.100 0.032 0.000 0.857 180 G HN -0.595 7.740 8.290 0.075 0.000 0.520 181 V N 0.010 119.927 119.914 0.004 0.000 2.459 181 V HA 0.580 nan 4.120 nan 0.000 0.295 181 V C -1.494 174.573 176.094 -0.044 0.000 1.029 181 V CA -1.757 60.537 62.300 -0.009 0.000 0.874 181 V CB 2.031 33.837 31.823 -0.028 0.000 0.985 181 V HN 0.344 8.528 8.190 -0.010 0.000 0.438 182 N N 5.642 124.301 118.700 -0.069 0.000 2.352 182 N HA 0.594 nan 4.740 nan 0.000 0.291 182 N C -1.832 173.525 175.510 -0.255 0.000 1.040 182 N CA -0.227 52.688 53.050 -0.226 0.000 0.864 182 N CB 4.559 42.818 38.487 -0.381 0.000 1.440 182 N HN 0.475 8.843 8.380 -0.020 0.000 0.483 183 C N 3.042 122.145 119.300 -0.329 0.000 2.350 183 C HA 0.798 nan 4.460 nan 0.000 0.348 183 C C -1.339 173.417 174.990 -0.390 0.000 1.260 183 C CA -0.211 58.680 59.018 -0.212 0.000 1.966 183 C CB 0.020 27.700 27.740 -0.099 0.000 2.380 183 C HN 0.368 8.384 8.230 -0.356 0.000 0.535 184 F N 2.918 122.805 119.950 -0.105 0.000 2.540 184 F HA 0.653 nan 4.527 nan 0.000 0.317 184 F C -1.956 173.921 175.800 0.128 0.000 1.104 184 F CA -1.720 56.271 58.000 -0.016 0.000 0.913 184 F CB 3.772 42.744 39.000 -0.047 0.000 1.170 184 F HN 0.773 9.173 8.300 0.167 0.000 0.450 185 M N 2.411 122.184 119.600 0.288 0.000 2.268 185 M HA 0.649 nan 4.480 nan 0.000 0.344 185 M C -2.014 174.387 176.300 0.170 0.000 1.106 185 M CA -1.745 53.679 55.300 0.208 0.000 1.010 185 M CB 3.167 35.818 32.600 0.085 0.000 1.649 185 M HN 0.684 9.116 8.290 0.236 0.000 0.443 186 L N 6.049 127.275 121.223 0.005 0.000 2.361 186 L HA 0.233 nan 4.340 nan 0.000 0.278 186 L C -1.489 175.273 176.870 -0.180 0.000 1.113 186 L CA 0.240 54.850 54.840 -0.383 0.000 0.849 186 L CB 0.959 42.684 42.059 -0.556 0.000 1.155 186 L HN 0.356 8.633 8.230 0.079 0.000 0.452 187 D N 8.317 128.618 120.400 -0.165 0.000 2.339 187 D HA 0.304 nan 4.640 nan 0.000 0.241 187 D C -0.545 175.678 176.300 -0.129 0.000 1.183 187 D CA -3.180 50.760 54.000 -0.099 0.000 0.859 187 D CB 1.827 42.591 40.800 -0.060 0.000 1.067 187 D HN 0.472 8.733 8.370 -0.182 0.000 0.484 188 P HA -0.062 nan 4.420 nan 0.000 0.221 188 P C 0.194 177.453 177.300 -0.069 0.000 1.150 188 P CA 1.291 64.336 63.100 -0.093 0.000 0.800 188 P CB 0.090 31.752 31.700 -0.063 0.000 0.787 189 A N -1.052 121.736 122.820 -0.053 0.000 2.121 189 A HA -0.115 nan 4.320 nan 0.000 0.218 189 A C 0.593 178.154 177.584 -0.039 0.000 1.154 189 A CA 2.100 54.113 52.037 -0.039 0.000 0.679 189 A CB 0.048 19.031 19.000 -0.029 0.000 0.795 189 A HN -0.076 8.179 8.150 -0.052 -0.136 0.458 190 I N -10.813 109.727 120.570 -0.050 0.000 4.442 190 I HA 0.304 nan 4.170 nan 0.000 0.331 190 I C 0.369 176.449 176.117 -0.062 0.000 1.364 190 I CA -1.045 60.228 61.300 -0.044 0.000 1.207 190 I CB 1.335 39.316 38.000 -0.031 0.000 1.298 190 I HN -0.896 7.241 8.210 -0.063 0.036 0.463 191 G N 1.683 110.425 108.800 -0.097 0.000 2.359 191 G HA2 -0.439 nan 3.960 nan 0.000 0.298 191 G HA3 -0.439 nan 3.960 nan 0.000 0.298 191 G C -1.607 173.203 174.900 -0.150 0.000 1.030 191 G CA 0.877 45.894 45.100 -0.138 0.000 1.149 191 G HN -0.265 7.837 8.290 -0.098 0.130 0.512 192 E N -0.892 119.198 120.200 -0.183 0.000 2.308 192 E HA 0.429 nan 4.350 nan 0.000 0.275 192 E C -2.152 174.367 176.600 -0.135 0.000 0.890 192 E CA -2.423 53.918 56.400 -0.098 0.000 0.754 192 E CB 4.274 33.961 29.700 -0.021 0.000 1.207 192 E HN -0.549 7.687 8.360 -0.208 0.000 0.426 193 F N 4.014 123.982 119.950 0.029 0.000 2.390 193 F HA 0.323 nan 4.527 nan 0.000 0.361 193 F C -0.448 175.456 175.800 0.173 0.000 1.124 193 F CA -0.402 57.643 58.000 0.076 0.000 1.149 193 F CB 0.815 39.813 39.000 -0.004 0.000 1.160 193 F HN 0.490 8.914 8.300 0.206 0.000 0.501 194 I N 4.632 125.385 120.570 0.305 0.000 2.396 194 I HA 0.266 nan 4.170 nan 0.000 0.292 194 I C -1.482 174.738 176.117 0.170 0.000 0.999 194 I CA -1.430 59.995 61.300 0.208 0.000 1.310 194 I CB 1.888 39.943 38.000 0.092 0.000 1.404 194 I HN 0.854 9.206 8.210 0.238 0.000 0.496 195 L N 8.974 130.210 121.223 0.022 0.000 2.433 195 L HA 0.142 nan 4.340 nan 0.000 0.284 195 L C -1.087 175.629 176.870 -0.257 0.000 1.120 195 L CA 0.482 55.071 54.840 -0.419 0.000 0.879 195 L CB -0.045 41.753 42.059 -0.435 0.000 1.232 195 L HN 0.063 8.352 8.230 0.098 0.000 0.454 196 V N 1.991 121.753 119.914 -0.254 0.000 3.590 196 V HA 0.276 nan 4.120 nan 0.000 0.265 196 V C -0.023 175.971 176.094 -0.168 0.000 1.239 196 V CA -0.007 62.206 62.300 -0.145 0.000 1.117 196 V CB 0.076 31.857 31.823 -0.070 0.000 0.818 196 V HN 0.002 8.000 8.190 -0.321 0.000 0.451 197 D N -0.263 119.983 120.400 -0.256 0.000 2.886 197 D HA 0.244 nan 4.640 nan 0.000 0.216 197 D C -2.586 173.563 176.300 -0.251 0.000 1.256 197 D CA -0.321 53.562 54.000 -0.195 0.000 0.844 197 D CB 3.732 44.452 40.800 -0.133 0.000 1.669 197 D HN -0.556 7.578 8.370 -0.394 0.000 0.513 198 K N 3.171 123.468 120.400 -0.171 0.000 2.221 198 K HA 0.192 nan 4.320 nan 0.000 0.258 198 K C -1.185 175.363 176.600 -0.086 0.000 0.944 198 K CA -1.583 54.616 56.287 -0.147 0.000 0.823 198 K CB 1.243 33.694 32.500 -0.081 0.000 1.113 198 K HN 0.165 8.342 8.250 -0.123 0.000 0.431 199 D N 1.426 121.789 120.400 -0.062 0.000 2.886 199 D HA -0.385 nan 4.640 nan 0.000 0.221 199 D C 0.433 176.710 176.300 -0.039 0.000 1.227 199 D CA 0.900 54.883 54.000 -0.028 0.000 0.746 199 D CB -0.575 40.227 40.800 0.003 0.000 0.935 199 D HN 0.185 8.510 8.370 -0.074 0.000 0.399 200 V N -0.135 119.747 119.914 -0.054 0.000 2.599 200 V HA -0.185 nan 4.120 nan 0.000 0.300 200 V C -0.131 175.939 176.094 -0.041 0.000 1.034 200 V CA 1.359 63.627 62.300 -0.053 0.000 1.115 200 V CB 0.451 32.239 31.823 -0.060 0.000 0.934 200 V HN -0.206 7.946 8.190 -0.064 0.000 0.485 201 K N 4.108 124.485 120.400 -0.038 0.000 2.324 201 K HA 0.293 nan 4.320 nan 0.000 0.253 201 K C -1.071 175.507 176.600 -0.036 0.000 0.932 201 K CA -1.421 54.846 56.287 -0.035 0.000 0.799 201 K CB 2.951 35.434 32.500 -0.029 0.000 1.154 201 K HN -0.264 7.963 8.250 -0.039 0.000 0.425 202 I N 4.449 124.997 120.570 -0.035 0.000 2.720 202 I HA -0.075 nan 4.170 nan 0.000 0.287 202 I C -0.516 175.577 176.117 -0.040 0.000 1.090 202 I CA -0.388 60.889 61.300 -0.038 0.000 1.384 202 I CB 1.321 39.303 38.000 -0.030 0.000 1.420 202 I HN 0.574 8.764 8.210 -0.033 0.000 0.575 203 K N 4.879 125.247 120.400 -0.054 0.000 2.355 203 K HA -0.030 nan 4.320 nan 0.000 0.270 203 K C 0.661 177.236 176.600 -0.041 0.000 1.003 203 K CA 0.349 56.600 56.287 -0.059 0.000 0.957 203 K CB 0.578 33.017 32.500 -0.101 0.000 0.939 203 K HN 0.406 8.617 8.250 -0.064 0.000 0.482 204 K N 0.584 120.968 120.400 -0.028 0.000 2.097 204 K HA -0.328 nan 4.320 nan 0.000 0.206 204 K C 0.006 176.608 176.600 0.004 0.000 1.049 204 K CA 2.965 59.247 56.287 -0.009 0.000 0.933 204 K CB 0.581 33.080 32.500 -0.003 0.000 0.717 204 K HN 0.373 8.605 8.250 -0.031 0.000 0.442 205 K N -4.160 116.233 120.400 -0.012 0.000 2.525 205 K HA 0.190 nan 4.320 nan 0.000 0.254 205 K C -1.796 174.763 176.600 -0.068 0.000 0.934 205 K CA -1.362 54.931 56.287 0.010 0.000 0.802 205 K CB 3.068 35.589 32.500 0.035 0.000 1.295 205 K HN -0.708 7.492 8.250 -0.038 0.027 0.433 206 G N 0.958 109.705 108.800 -0.088 0.000 3.108 206 G HA2 0.470 nan 3.960 nan 0.000 0.268 206 G HA3 0.470 nan 3.960 nan 0.000 0.268 206 G C -2.050 172.555 174.900 -0.491 0.000 1.361 206 G CA -1.428 43.515 45.100 -0.263 0.000 1.047 206 G HN 0.087 8.624 8.290 0.020 -0.235 0.540 207 K N -1.467 118.562 120.400 -0.618 0.000 2.592 207 K HA 0.310 nan 4.320 nan 0.000 0.203 207 K C -1.766 174.515 176.600 -0.532 0.000 1.070 207 K CA -0.605 55.131 56.287 -0.919 0.000 1.062 207 K CB 0.797 33.019 32.500 -0.464 0.000 0.814 207 K HN 0.181 8.115 8.250 -0.527 0.000 0.502 208 I N -1.527 118.933 120.570 -0.183 0.000 2.608 208 I HA 0.661 nan 4.170 nan 0.000 0.295 208 I C -1.590 174.740 176.117 0.355 0.000 1.049 208 I CA -2.402 58.965 61.300 0.111 0.000 1.063 208 I CB 3.151 41.212 38.000 0.102 0.000 1.248 208 I HN -0.779 7.321 8.210 -0.184 0.000 0.424 209 Y N 3.426 123.916 120.300 0.316 0.000 2.446 209 Y HA 0.682 nan 4.550 nan 0.000 0.345 209 Y C -2.413 173.609 175.900 0.204 0.000 0.984 209 Y CA -3.024 55.236 58.100 0.268 0.000 1.058 209 Y CB 2.394 40.974 38.460 0.200 0.000 1.220 209 Y HN 0.238 8.516 8.280 -0.002 0.000 0.455 210 S N 1.854 117.664 115.700 0.184 0.000 2.647 210 S HA 0.489 nan 4.470 nan 0.000 0.300 210 S C -2.400 172.247 174.600 0.079 0.000 1.129 210 S CA -1.268 57.044 58.200 0.187 0.000 1.029 210 S CB 1.109 64.556 63.200 0.411 0.000 1.007 210 S HN 0.466 8.940 8.310 0.274 0.000 0.484 211 L N 0.101 121.264 121.223 -0.100 0.000 2.869 211 L HA 0.417 nan 4.340 nan 0.000 0.265 211 L C -2.886 173.440 176.870 -0.906 0.000 1.011 211 L CA -0.709 53.843 54.840 -0.480 0.000 0.913 211 L CB 3.470 45.354 42.059 -0.291 0.000 1.490 211 L HN -0.305 7.873 8.230 -0.087 0.000 0.410 212 N N -0.450 117.593 118.700 -1.095 0.000 2.408 212 N HA 0.001 nan 4.740 nan 0.000 0.257 212 N C 0.281 175.554 175.510 -0.395 0.000 1.064 212 N CA -0.656 51.822 53.050 -0.954 0.000 0.952 212 N CB 0.045 37.994 38.487 -0.896 0.000 1.093 212 N HN 0.341 8.191 8.380 -0.884 0.000 0.490 213 E N 5.835 125.895 120.200 -0.232 0.000 2.403 213 E HA -0.034 nan 4.350 nan 0.000 0.187 213 E C 0.605 177.073 176.600 -0.220 0.000 1.073 213 E CA 0.512 56.886 56.400 -0.044 0.000 0.888 213 E CB -0.773 28.973 29.700 0.076 0.000 1.035 213 E HN 0.551 8.757 8.360 -0.257 0.000 0.471 214 A N 1.063 123.642 122.820 -0.401 0.000 1.902 214 A HA -0.190 nan 4.320 nan 0.000 0.217 214 A C 1.380 178.735 177.584 -0.381 0.000 1.181 214 A CA 2.867 54.684 52.037 -0.367 0.000 0.623 214 A CB -0.513 18.233 19.000 -0.423 0.000 0.818 214 A HN 0.017 8.176 8.150 -0.489 -0.303 0.443 215 Y N -3.120 116.902 120.300 -0.463 0.000 2.716 215 Y HA -0.262 nan 4.550 nan 0.000 0.302 215 Y C 1.587 176.773 175.900 -1.190 0.000 1.160 215 Y CA -0.926 56.730 58.100 -0.739 0.000 1.362 215 Y CB -2.298 35.678 38.460 -0.806 0.000 0.988 215 Y HN -0.416 7.302 8.280 -0.910 0.015 0.546 216 A N 0.250 122.591 122.820 -0.799 0.000 1.940 216 A HA -0.428 nan 4.320 nan 0.000 0.221 216 A C 2.115 179.554 177.584 -0.242 0.000 1.190 216 A CA 2.933 54.702 52.037 -0.447 0.000 0.647 216 A CB -0.865 18.066 19.000 -0.117 0.000 0.821 216 A HN -0.413 7.215 8.150 -0.542 0.198 0.457 217 K N -1.992 118.291 120.400 -0.195 0.000 2.057 217 K HA -0.230 nan 4.320 nan 0.000 0.207 217 K C 0.972 177.519 176.600 -0.088 0.000 1.049 217 K CA 2.636 58.864 56.287 -0.098 0.000 0.931 217 K CB 0.071 32.529 32.500 -0.070 0.000 0.714 217 K HN -0.499 7.620 8.250 -0.209 0.006 0.440 218 D N -2.302 118.014 120.400 -0.140 0.000 2.339 218 D HA 0.018 nan 4.640 nan 0.000 0.217 218 D C -0.079 176.220 176.300 -0.001 0.000 1.050 218 D CA 0.282 54.236 54.000 -0.077 0.000 0.856 218 D CB 0.585 41.337 40.800 -0.081 0.000 0.922 218 D HN -0.307 7.826 8.370 -0.214 0.108 0.518 219 F N -0.447 119.520 119.950 0.028 0.000 2.529 219 F HA -0.146 nan 4.527 nan 0.000 0.365 219 F C 0.491 176.284 175.800 -0.012 0.000 1.102 219 F CA -0.910 57.099 58.000 0.016 0.000 1.271 219 F CB -0.020 38.996 39.000 0.028 0.000 1.120 219 F HN -0.648 7.396 8.300 -0.144 0.169 0.579 220 D N 3.389 123.918 120.400 0.214 0.000 2.339 220 D HA 0.175 nan 4.640 nan 0.000 0.245 220 D C -0.374 175.902 176.300 -0.039 0.000 1.115 220 D CA -1.566 52.469 54.000 0.058 0.000 0.917 220 D CB -0.058 40.766 40.800 0.040 0.000 1.192 220 D HN 0.294 8.823 8.370 0.265 0.000 0.428 221 P HA -0.229 nan 4.420 nan 0.000 0.220 221 P C 0.212 177.149 177.300 -0.605 0.000 1.144 221 P CA 2.146 65.033 63.100 -0.355 0.000 0.800 221 P CB -0.072 31.377 31.700 -0.419 0.000 0.772 222 A N -2.114 120.392 122.820 -0.522 0.000 1.872 222 A HA -0.147 nan 4.320 nan 0.000 0.214 222 A C 1.808 179.303 177.584 -0.148 0.000 1.187 222 A CA 3.028 54.843 52.037 -0.369 0.000 0.614 222 A CB -0.671 18.162 19.000 -0.279 0.000 0.826 222 A HN -0.450 7.562 8.150 -0.374 -0.086 0.442 223 V N -2.109 117.776 119.914 -0.049 0.000 2.591 223 V HA -0.294 nan 4.120 nan 0.000 0.249 223 V C 1.403 177.449 176.094 -0.079 0.000 1.053 223 V CA 3.570 65.882 62.300 0.021 0.000 1.068 223 V CB -0.517 31.229 31.823 -0.129 0.000 0.689 223 V HN -0.277 7.874 8.190 -0.064 0.000 0.462 224 T N 3.155 117.665 114.554 -0.073 0.000 2.720 224 T HA -0.423 nan 4.350 nan 0.000 0.268 224 T C 1.607 176.286 174.700 -0.035 0.000 1.037 224 T CA 5.383 67.481 62.100 -0.004 0.000 1.144 224 T CB -0.669 68.218 68.868 0.031 0.000 0.864 224 T HN -0.209 7.994 8.240 -0.061 0.000 0.444 225 E N 1.776 121.939 120.200 -0.062 0.000 2.047 225 E HA -0.335 nan 4.350 nan 0.000 0.191 225 E C 1.557 178.154 176.600 -0.006 0.000 0.987 225 E CA 2.887 59.273 56.400 -0.023 0.000 0.799 225 E CB -0.009 29.710 29.700 0.032 0.000 0.752 225 E HN -0.518 7.581 8.360 -0.126 0.185 0.449 226 Y N 0.606 120.852 120.300 -0.090 0.000 2.053 226 Y HA -0.445 nan 4.550 nan 0.000 0.277 226 Y C 2.117 177.920 175.900 -0.162 0.000 1.159 226 Y CA 3.531 61.582 58.100 -0.083 0.000 1.125 226 Y CB 0.008 38.488 38.460 0.034 0.000 0.969 226 Y HN -0.042 8.315 8.280 0.129 0.000 0.492 227 I N -2.779 117.636 120.570 -0.258 0.000 2.335 227 I HA -0.648 nan 4.170 nan 0.000 0.251 227 I C 1.943 177.835 176.117 -0.375 0.000 1.129 227 I CA 3.786 64.807 61.300 -0.465 0.000 1.402 227 I CB -0.470 37.386 38.000 -0.240 0.000 1.069 227 I HN 0.152 8.349 8.210 -0.023 0.000 0.424 228 Q N -0.195 119.498 119.800 -0.178 0.000 2.079 228 Q HA -0.345 nan 4.340 nan 0.000 0.200 228 Q C 2.426 178.389 176.000 -0.061 0.000 0.974 228 Q CA 3.896 59.672 55.803 -0.045 0.000 0.840 228 Q CB -0.184 28.536 28.738 -0.030 0.000 0.898 228 Q HN -0.427 7.649 8.270 -0.138 0.111 0.430 229 R N -2.204 118.188 120.500 -0.181 0.000 2.189 229 R HA -0.286 nan 4.340 nan 0.000 0.223 229 R C 1.750 177.861 176.300 -0.316 0.000 1.092 229 R CA 2.754 58.740 56.100 -0.190 0.000 0.989 229 R CB -0.150 30.030 30.300 -0.201 0.000 0.876 229 R HN -0.163 7.899 8.270 -0.210 0.081 0.457 230 K N -2.680 117.401 120.400 -0.532 0.000 2.116 230 K HA -0.072 nan 4.320 nan 0.000 0.203 230 K C 1.554 177.944 176.600 -0.350 0.000 1.052 230 K CA 2.093 57.995 56.287 -0.642 0.000 0.952 230 K CB 0.120 31.969 32.500 -1.084 0.000 0.729 230 K HN -0.315 7.439 8.250 -0.601 0.135 0.446 231 K N -1.928 118.311 120.400 -0.268 0.000 2.211 231 K HA -0.077 nan 4.320 nan 0.000 0.201 231 K C 1.410 177.727 176.600 -0.472 0.000 1.052 231 K CA 2.544 58.678 56.287 -0.256 0.000 0.973 231 K CB 0.783 33.172 32.500 -0.185 0.000 0.766 231 K HN -0.579 7.508 8.250 -0.272 0.000 0.466 232 F N 0.380 120.277 119.950 -0.088 0.000 2.438 232 F HA 0.325 nan 4.527 nan 0.000 0.315 232 F C -2.064 173.697 175.800 -0.065 0.000 1.258 232 F CA -2.983 54.984 58.000 -0.056 0.000 1.180 232 F CB -0.116 38.854 39.000 -0.051 0.000 1.412 232 F HN -0.262 8.105 8.300 0.112 0.000 0.544 233 P HA 0.128 nan 4.420 nan 0.000 0.265 233 P C -1.178 176.133 177.300 0.018 0.000 1.222 233 P CA -1.796 61.295 63.100 -0.015 0.000 0.767 233 P CB -0.064 31.626 31.700 -0.016 0.000 0.801 234 P HA -0.221 nan 4.420 nan 0.000 0.216 234 P C -0.454 176.856 177.300 0.018 0.000 1.153 234 P CA 2.360 65.471 63.100 0.017 0.000 0.858 234 P CB -0.365 31.337 31.700 0.003 0.000 0.789 235 D N -4.287 116.122 120.400 0.014 0.000 2.352 235 D HA -0.162 nan 4.640 nan 0.000 0.232 235 D C 0.027 176.339 176.300 0.020 0.000 1.055 235 D CA -0.497 53.513 54.000 0.016 0.000 0.891 235 D CB -0.752 40.059 40.800 0.018 0.000 0.897 235 D HN -0.043 8.333 8.370 0.009 0.000 0.529 236 N N -0.015 118.698 118.700 0.022 0.000 2.688 236 N HA -0.364 nan 4.740 nan 0.000 0.258 236 N C -1.158 174.365 175.510 0.021 0.000 1.016 236 N CA 1.027 54.090 53.050 0.022 0.000 0.747 236 N CB -1.010 37.490 38.487 0.022 0.000 0.895 236 N HN 0.063 8.258 8.380 0.024 0.200 0.543 237 S N -1.959 113.757 115.700 0.026 0.000 2.690 237 S HA 0.161 nan 4.470 nan 0.000 0.285 237 S C -1.289 173.331 174.600 0.033 0.000 1.135 237 S CA -0.783 57.437 58.200 0.034 0.000 1.020 237 S CB 2.263 65.494 63.200 0.051 0.000 1.159 237 S HN -0.353 7.973 8.310 0.026 0.000 0.534 238 A N 0.327 123.172 122.820 0.042 0.000 2.388 238 A HA 0.251 nan 4.320 nan 0.000 0.257 238 A C -1.797 175.834 177.584 0.078 0.000 1.095 238 A CA -1.689 50.372 52.037 0.040 0.000 0.791 238 A CB -0.796 18.223 19.000 0.032 0.000 1.029 238 A HN 0.115 8.291 8.150 0.045 0.000 0.489 239 P HA 0.016 nan 4.420 nan 0.000 0.272 239 P C -1.474 175.970 177.300 0.240 0.000 1.223 239 P CA -0.372 62.783 63.100 0.093 0.000 0.784 239 P CB 0.487 32.175 31.700 -0.020 0.000 0.923 240 Y N 0.670 121.001 120.300 0.053 0.000 2.397 240 Y HA -0.107 nan 4.550 nan 0.000 0.335 240 Y C 1.097 177.091 175.900 0.155 0.000 1.213 240 Y CA 0.453 58.634 58.100 0.135 0.000 1.391 240 Y CB 0.619 39.240 38.460 0.267 0.000 1.293 240 Y HN -0.251 8.251 8.280 0.369 0.000 0.557 241 G N 0.272 109.182 108.800 0.184 0.000 2.599 241 G HA2 0.086 nan 3.960 nan 0.000 0.264 241 G HA3 0.086 nan 3.960 nan 0.000 0.264 241 G C -2.481 172.412 174.900 -0.013 0.000 1.200 241 G CA -0.486 44.671 45.100 0.096 0.000 0.896 241 G HN 0.474 8.817 8.290 0.089 0.000 0.536 242 A N -0.025 122.711 122.820 -0.141 0.000 2.374 242 A HA 0.871 nan 4.320 nan 0.000 0.317 242 A C -1.433 176.055 177.584 -0.160 0.000 1.094 242 A CA -0.692 51.099 52.037 -0.410 0.000 0.765 242 A CB 2.206 20.947 19.000 -0.433 0.000 1.268 242 A HN 0.023 8.139 8.150 -0.056 0.000 0.438 243 R N 0.276 120.713 120.500 -0.104 0.000 2.626 243 R HA 0.303 nan 4.340 nan 0.000 0.274 243 R C -2.474 173.912 176.300 0.143 0.000 1.031 243 R CA -1.206 54.908 56.100 0.024 0.000 0.898 243 R CB 4.576 34.902 30.300 0.042 0.000 1.222 243 R HN 0.304 8.474 8.270 -0.167 0.000 0.455 244 Y N 2.593 122.898 120.300 0.008 0.000 2.287 244 Y HA 0.098 nan 4.550 nan 0.000 0.325 244 Y C -1.577 174.363 175.900 0.067 0.000 1.139 244 Y CA -0.424 57.710 58.100 0.056 0.000 1.167 244 Y CB 0.866 39.344 38.460 0.030 0.000 1.158 244 Y HN -0.193 8.176 8.280 0.149 0.000 0.434 245 V N 5.593 125.320 119.914 -0.312 0.000 2.725 245 V HA 0.114 nan 4.120 nan 0.000 0.247 245 V C 0.424 176.300 176.094 -0.363 0.000 1.058 245 V CA -0.449 61.712 62.300 -0.231 0.000 1.080 245 V CB 0.132 31.877 31.823 -0.130 0.000 0.713 245 V HN 0.266 8.731 8.190 -0.271 -0.438 0.465 246 G N -1.118 107.225 108.800 -0.762 0.000 2.132 246 G HA2 -0.269 nan 3.960 nan 0.000 0.234 246 G HA3 -0.269 nan 3.960 nan 0.000 0.234 246 G C -1.468 173.366 174.900 -0.110 0.000 0.989 246 G CA -0.030 44.800 45.100 -0.451 0.000 0.676 246 G HN -0.153 7.677 8.290 -1.165 -0.240 0.522 247 S N -0.646 114.980 115.700 -0.122 0.000 2.733 247 S HA 0.278 nan 4.470 nan 0.000 0.294 247 S C -0.058 174.492 174.600 -0.083 0.000 1.149 247 S CA -2.377 55.798 58.200 -0.043 0.000 1.034 247 S CB 0.965 64.144 63.200 -0.036 0.000 1.015 247 S HN -0.800 7.535 8.310 -0.208 -0.150 0.486 248 M N 8.279 127.848 119.600 -0.051 0.000 2.149 248 M HA -0.356 nan 4.480 nan 0.000 0.261 248 M C 0.595 176.704 176.300 -0.318 0.000 1.064 248 M CA 4.056 59.245 55.300 -0.184 0.000 1.102 248 M CB 0.039 32.586 32.600 -0.089 0.000 1.369 248 M HN 0.617 8.986 8.290 0.016 -0.069 0.408 249 V N -2.499 117.271 119.914 -0.241 0.000 2.295 249 V HA -0.436 nan 4.120 nan 0.000 0.246 249 V C 1.458 177.383 176.094 -0.283 0.000 1.049 249 V CA 4.205 66.296 62.300 -0.348 0.000 1.024 249 V CB -1.280 30.412 31.823 -0.219 0.000 0.648 249 V HN -0.372 7.865 8.190 -0.146 -0.134 0.447 250 A N -1.475 121.249 122.820 -0.159 0.000 1.902 250 A HA -0.394 nan 4.320 nan 0.000 0.217 250 A C 1.912 179.452 177.584 -0.074 0.000 1.181 250 A CA 3.319 55.309 52.037 -0.079 0.000 0.623 250 A CB -0.821 18.145 19.000 -0.058 0.000 0.818 250 A HN -0.236 7.832 8.150 -0.137 0.000 0.443 251 D N -1.076 119.229 120.400 -0.158 0.000 2.097 251 D HA -0.198 nan 4.640 nan 0.000 0.197 251 D C 2.519 178.670 176.300 -0.249 0.000 0.984 251 D CA 3.855 57.761 54.000 -0.158 0.000 0.826 251 D CB 0.074 40.778 40.800 -0.159 0.000 0.973 251 D HN -0.467 7.788 8.370 -0.192 0.000 0.460 252 V N -0.120 119.526 119.914 -0.446 0.000 2.407 252 V HA -0.380 nan 4.120 nan 0.000 0.248 252 V C 1.887 177.892 176.094 -0.149 0.000 1.055 252 V CA 4.400 66.487 62.300 -0.356 0.000 1.049 252 V CB -0.657 30.891 31.823 -0.458 0.000 0.662 252 V HN 0.362 8.225 8.190 -0.545 0.000 0.455 253 H N 0.358 119.298 119.070 -0.217 0.000 2.321 253 H HA -0.329 nan 4.556 nan 0.000 0.300 253 H C 1.803 177.141 175.328 0.017 0.000 1.087 253 H CA 3.972 60.005 56.048 -0.025 0.000 1.319 253 H CB 0.113 29.898 29.762 0.038 0.000 1.379 253 H HN -0.148 8.046 8.280 -0.144 0.000 0.501 254 R N -1.800 118.720 120.500 0.032 0.000 2.127 254 R HA -0.355 nan 4.340 nan 0.000 0.238 254 R C 2.331 178.646 176.300 0.025 0.000 1.134 254 R CA 3.636 59.751 56.100 0.025 0.000 0.975 254 R CB -0.127 30.213 30.300 0.068 0.000 0.865 254 R HN -0.159 8.156 8.270 0.075 0.000 0.447 255 T N 1.619 116.177 114.554 0.007 0.000 2.867 255 T HA -0.191 nan 4.350 nan 0.000 0.268 255 T C 2.562 177.249 174.700 -0.022 0.000 1.057 255 T CA 4.156 66.266 62.100 0.016 0.000 1.136 255 T CB -0.633 68.252 68.868 0.030 0.000 0.874 255 T HN -0.323 7.841 8.240 -0.009 0.071 0.466 256 L N 1.559 122.748 121.223 -0.056 0.000 2.044 256 L HA -0.205 nan 4.340 nan 0.000 0.205 256 L C 1.110 177.926 176.870 -0.090 0.000 1.075 256 L CA 2.958 57.759 54.840 -0.065 0.000 0.747 256 L CB -0.167 41.862 42.059 -0.050 0.000 0.903 256 L HN -0.214 7.874 8.230 -0.068 0.101 0.435 257 V N -1.246 118.582 119.914 -0.143 0.000 2.283 257 V HA -0.296 nan 4.120 nan 0.000 0.243 257 V C 1.715 177.822 176.094 0.022 0.000 1.039 257 V CA 4.143 66.379 62.300 -0.107 0.000 1.016 257 V CB -0.039 31.663 31.823 -0.201 0.000 0.650 257 V HN -0.331 7.745 8.190 -0.190 0.000 0.449 258 Y N -1.246 119.001 120.300 -0.087 0.000 2.458 258 Y HA 0.149 nan 4.550 nan 0.000 0.254 258 Y C -0.614 175.257 175.900 -0.048 0.000 1.120 258 Y CA -0.252 57.812 58.100 -0.060 0.000 1.282 258 Y CB 1.955 40.384 38.460 -0.051 0.000 1.109 258 Y HN 0.000 8.342 8.280 0.103 0.000 0.526 259 G N -3.461 105.240 108.800 -0.165 0.000 2.661 259 G HA2 -0.382 nan 3.960 nan 0.000 0.685 259 G HA3 -0.382 nan 3.960 nan 0.000 0.685 259 G C -1.223 173.606 174.900 -0.119 0.000 1.298 259 G CA -0.644 44.352 45.100 -0.172 0.000 0.855 259 G HN -0.804 7.354 8.290 -0.061 0.095 0.560 260 G N -1.156 107.620 108.800 -0.040 0.000 2.378 260 G HA2 -0.239 nan 3.960 nan 0.000 0.198 260 G HA3 -0.239 nan 3.960 nan 0.000 0.198 260 G C -2.843 172.156 174.900 0.164 0.000 1.223 260 G CA -0.353 44.792 45.100 0.075 0.000 1.088 260 G HN 0.099 8.374 8.290 -0.026 0.000 0.530 261 I N -0.224 120.491 120.570 0.242 0.000 2.722 261 I HA 0.948 nan 4.170 nan 0.000 0.295 261 I C -2.931 173.354 176.117 0.279 0.000 1.161 261 I CA -2.267 59.171 61.300 0.231 0.000 1.032 261 I CB 3.700 41.849 38.000 0.248 0.000 1.244 261 I HN -0.129 8.248 8.210 0.279 0.000 0.421 262 F N 7.775 127.765 119.950 0.066 0.000 2.522 262 F HA 0.937 nan 4.527 nan 0.000 0.324 262 F C -2.738 173.068 175.800 0.010 0.000 1.077 262 F CA -2.395 55.653 58.000 0.080 0.000 0.944 262 F CB 3.983 43.033 39.000 0.084 0.000 1.175 262 F HN 0.552 9.009 8.300 0.262 0.000 0.468 263 L N 4.660 125.547 121.223 -0.560 0.000 2.445 263 L HA 0.585 nan 4.340 nan 0.000 0.262 263 L C -2.364 174.094 176.870 -0.688 0.000 0.974 263 L CA -0.199 54.340 54.840 -0.501 0.000 0.822 263 L CB 3.430 45.237 42.059 -0.420 0.000 1.339 263 L HN 0.519 8.256 8.230 -0.822 0.000 0.409 264 Y N 2.111 122.171 120.300 -0.400 0.000 2.520 264 Y HA 0.328 nan 4.550 nan 0.000 0.339 264 Y C -3.015 172.830 175.900 -0.092 0.000 1.113 264 Y CA -2.443 55.539 58.100 -0.197 0.000 1.255 264 Y CB 2.462 40.881 38.460 -0.068 0.000 1.099 264 Y HN 0.809 8.998 8.280 -0.152 0.000 0.628 265 P HA 0.136 nan 4.420 nan 0.000 0.278 265 P C -1.976 175.390 177.300 0.109 0.000 1.266 265 P CA -1.653 61.474 63.100 0.044 0.000 0.807 265 P CB 1.083 32.775 31.700 -0.014 0.000 1.094 266 A N -2.019 120.861 122.820 0.100 0.000 2.332 266 A HA 0.240 nan 4.320 nan 0.000 0.258 266 A C -1.182 176.450 177.584 0.081 0.000 1.087 266 A CA -0.153 51.933 52.037 0.082 0.000 0.802 266 A CB 1.235 20.284 19.000 0.082 0.000 1.042 266 A HN 0.272 8.484 8.150 0.104 0.000 0.489 267 N N -0.325 118.396 118.700 0.035 0.000 3.658 267 N HA 0.137 nan 4.740 nan 0.000 0.353 267 N C 0.246 175.754 175.510 -0.003 0.000 1.513 267 N CA 0.091 53.158 53.050 0.028 0.000 0.756 267 N CB 0.568 39.050 38.487 -0.008 0.000 2.702 267 N HN -0.018 8.372 8.380 0.016 0.000 0.534 268 K N -2.847 117.539 120.400 -0.023 0.000 2.305 268 K HA -0.073 nan 4.320 nan 0.000 0.199 268 K C 0.672 177.257 176.600 -0.025 0.000 1.047 268 K CA 0.888 57.165 56.287 -0.016 0.000 0.976 268 K CB 0.364 32.856 32.500 -0.013 0.000 0.765 268 K HN 0.280 8.508 8.250 -0.037 0.000 0.474 269 K N 2.113 122.478 120.400 -0.058 0.000 2.054 269 K HA -0.144 nan 4.320 nan 0.000 0.242 269 K C -1.122 175.456 176.600 -0.037 0.000 1.157 269 K CA -0.010 56.244 56.287 -0.054 0.000 1.079 269 K CB -1.500 30.931 32.500 -0.116 0.000 1.331 269 K HN -0.388 8.137 8.250 -0.092 -0.329 0.317 270 S N 4.059 119.751 115.700 -0.013 0.000 3.098 270 S HA -0.265 nan 4.470 nan 0.000 0.854 270 S C -1.097 173.508 174.600 0.008 0.000 1.004 270 S CA 0.021 58.221 58.200 0.000 0.000 1.292 270 S CB -0.044 63.157 63.200 0.002 0.000 0.932 270 S HN 0.014 8.291 8.310 -0.010 0.027 0.283 271 P HA -0.136 nan 4.420 nan 0.000 0.234 271 P C -0.843 176.478 177.300 0.034 0.000 1.162 271 P CA 1.615 64.733 63.100 0.030 0.000 0.759 271 P CB -0.112 31.605 31.700 0.028 0.000 0.813 272 N N -4.183 114.531 118.700 0.025 0.000 2.177 272 N HA 0.031 nan 4.740 nan 0.000 0.218 272 N C -0.598 174.925 175.510 0.021 0.000 1.182 272 N CA -0.320 52.743 53.050 0.021 0.000 0.882 272 N CB 0.896 39.389 38.487 0.011 0.000 1.052 272 N HN -0.295 8.001 8.380 0.018 0.094 0.519 273 G N -0.299 108.521 108.800 0.033 0.000 2.698 273 G HA2 -0.408 nan 3.960 nan 0.000 0.225 273 G HA3 -0.408 nan 3.960 nan 0.000 0.225 273 G C -2.402 172.506 174.900 0.014 0.000 1.345 273 G CA 0.078 45.210 45.100 0.053 0.000 0.871 273 G HN -0.641 7.668 8.290 0.031 0.000 0.540 274 K N -0.396 119.981 120.400 -0.039 0.000 2.511 274 K HA 0.160 nan 4.320 nan 0.000 0.206 274 K C 0.472 176.955 176.600 -0.194 0.000 1.333 274 K CA -0.010 56.203 56.287 -0.123 0.000 0.957 274 K CB 1.765 34.182 32.500 -0.139 0.000 1.172 274 K HN 0.126 8.357 8.250 -0.032 0.000 0.547 275 L N -0.114 120.954 121.223 -0.257 0.000 2.475 275 L HA 0.126 nan 4.340 nan 0.000 0.253 275 L C -0.788 176.018 176.870 -0.107 0.000 1.198 275 L CA -0.169 54.568 54.840 -0.172 0.000 0.814 275 L CB 0.551 42.530 42.059 -0.133 0.000 1.134 275 L HN -0.301 7.779 8.230 -0.250 0.000 0.478 276 R N -2.463 117.964 120.500 -0.122 0.000 2.532 276 R HA 0.468 nan 4.340 nan 0.000 0.295 276 R C 0.432 176.562 176.300 -0.282 0.000 0.968 276 R CA -1.173 54.782 56.100 -0.240 0.000 0.916 276 R CB 0.672 30.690 30.300 -0.471 0.000 1.124 276 R HN -0.197 8.258 8.270 -0.089 -0.238 0.463 277 L N 4.827 125.897 121.223 -0.255 0.000 1.988 277 L HA -0.149 nan 4.340 nan 0.000 0.207 277 L C 0.694 177.450 176.870 -0.189 0.000 1.071 277 L CA 3.619 58.357 54.840 -0.170 0.000 0.744 277 L CB 0.235 42.224 42.059 -0.116 0.000 0.893 277 L HN 0.607 8.690 8.230 -0.245 0.000 0.433 278 L N -4.044 117.005 121.223 -0.289 0.000 2.201 278 L HA -0.315 nan 4.340 nan 0.000 0.212 278 L C -0.056 176.790 176.870 -0.041 0.000 1.105 278 L CA 2.608 57.364 54.840 -0.140 0.000 0.775 278 L CB 0.151 42.142 42.059 -0.114 0.000 0.913 278 L HN 0.006 8.009 8.230 -0.379 0.000 0.440 279 Y N -12.169 108.148 120.300 0.029 0.000 2.779 279 Y HA 0.186 nan 4.550 nan 0.000 0.251 279 Y C -1.460 174.458 175.900 0.030 0.000 1.145 279 Y CA -2.350 55.773 58.100 0.039 0.000 1.201 279 Y CB -0.168 38.311 38.460 0.031 0.000 1.281 279 Y HN -0.630 7.134 8.280 -0.814 0.027 0.563 280 E N -1.413 118.813 120.200 0.042 0.000 3.155 280 E HA 0.126 nan 4.350 nan 0.000 0.208 280 E C 1.223 177.824 176.600 0.002 0.000 1.060 280 E CA 1.098 57.532 56.400 0.056 0.000 1.522 280 E CB 2.364 32.095 29.700 0.053 0.000 1.433 280 E HN -0.591 7.708 8.360 -0.100 0.000 0.709 281 C N 1.247 120.531 119.300 -0.026 0.000 2.508 281 C HA -0.208 nan 4.460 nan 0.000 0.280 281 C C 1.652 176.648 174.990 0.009 0.000 1.262 281 C CA 5.125 64.140 59.018 -0.004 0.000 1.706 281 C CB -0.776 26.956 27.740 -0.015 0.000 2.078 281 C HN 0.571 8.652 8.230 -0.072 0.105 0.480 282 N N -0.158 118.546 118.700 0.007 0.000 2.084 282 N HA -0.172 nan 4.740 nan 0.000 0.190 282 N C -1.059 174.470 175.510 0.032 0.000 1.030 282 N CA 4.796 57.866 53.050 0.033 0.000 0.849 282 N CB -1.600 36.915 38.487 0.047 0.000 1.012 282 N HN -0.091 8.280 8.380 -0.015 0.000 0.423 283 P HA -0.260 nan 4.420 nan 0.000 0.216 283 P C 1.148 178.473 177.300 0.041 0.000 1.153 283 P CA 3.181 66.262 63.100 -0.032 0.000 0.858 283 P CB -0.220 31.431 31.700 -0.082 0.000 0.789 284 M N -4.693 114.919 119.600 0.020 0.000 2.349 284 M HA -0.071 nan 4.480 nan 0.000 0.266 284 M C 2.144 178.468 176.300 0.039 0.000 1.076 284 M CA 0.514 55.822 55.300 0.014 0.000 1.126 284 M CB -1.417 31.145 32.600 -0.064 0.000 1.392 284 M HN -0.774 7.516 8.290 0.001 0.000 0.440 285 A N 0.559 123.411 122.820 0.054 0.000 1.929 285 A HA -0.230 nan 4.320 nan 0.000 0.216 285 A C 1.700 179.327 177.584 0.073 0.000 1.176 285 A CA 3.058 55.128 52.037 0.055 0.000 0.628 285 A CB -1.007 18.028 19.000 0.058 0.000 0.816 285 A HN 0.296 8.370 8.150 0.050 0.106 0.444 286 Y N -0.145 120.141 120.300 -0.023 0.000 2.109 286 Y HA -0.485 nan 4.550 nan 0.000 0.285 286 Y C 1.873 177.761 175.900 -0.020 0.000 1.131 286 Y CA 4.385 62.468 58.100 -0.028 0.000 1.121 286 Y CB 0.319 38.745 38.460 -0.058 0.000 0.987 286 Y HN 0.010 8.402 8.280 0.209 0.013 0.495 287 V N -0.331 119.646 119.914 0.104 0.000 2.278 287 V HA -0.600 nan 4.120 nan 0.000 0.251 287 V C 2.306 178.382 176.094 -0.030 0.000 1.062 287 V CA 4.869 67.189 62.300 0.033 0.000 1.038 287 V CB -0.901 31.001 31.823 0.131 0.000 0.646 287 V HN -0.004 8.317 8.190 0.218 0.000 0.447 288 M N -2.088 117.506 119.600 -0.010 0.000 2.065 288 M HA -0.458 nan 4.480 nan 0.000 0.259 288 M C 2.549 178.814 176.300 -0.059 0.000 1.069 288 M CA 2.029 57.315 55.300 -0.023 0.000 1.110 288 M CB -1.580 31.016 32.600 -0.007 0.000 1.328 288 M HN 0.077 8.270 8.290 0.018 0.107 0.405 289 E N -0.824 119.321 120.200 -0.091 0.000 2.110 289 E HA -0.348 nan 4.350 nan 0.000 0.193 289 E C 3.095 179.606 176.600 -0.148 0.000 0.988 289 E CA 2.989 59.321 56.400 -0.113 0.000 0.804 289 E CB -0.308 29.314 29.700 -0.130 0.000 0.745 289 E HN -0.222 8.088 8.360 -0.084 0.000 0.458 290 K N -2.051 118.213 120.400 -0.226 0.000 2.288 290 K HA -0.138 nan 4.320 nan 0.000 0.201 290 K C 1.122 177.656 176.600 -0.110 0.000 1.048 290 K CA 1.181 57.344 56.287 -0.207 0.000 0.956 290 K CB -0.283 32.035 32.500 -0.302 0.000 0.746 290 K HN -0.216 7.852 8.250 -0.279 0.015 0.461 291 A N -4.729 118.041 122.820 -0.083 0.000 2.278 291 A HA 0.164 nan 4.320 nan 0.000 0.212 291 A C -0.479 177.078 177.584 -0.045 0.000 1.213 291 A CA -0.273 51.733 52.037 -0.052 0.000 0.840 291 A CB 0.293 19.271 19.000 -0.036 0.000 0.866 291 A HN -0.167 7.809 8.150 -0.090 0.121 0.489 292 G N -3.821 104.948 108.800 -0.051 0.000 2.132 292 G HA2 -0.320 nan 3.960 nan 0.000 0.228 292 G HA3 -0.320 nan 3.960 nan 0.000 0.228 292 G C -0.452 174.431 174.900 -0.029 0.000 1.000 292 G CA -0.215 44.862 45.100 -0.037 0.000 0.693 292 G HN -0.338 7.711 8.290 -0.068 0.200 0.515 293 G N -0.945 107.836 108.800 -0.031 0.000 2.932 293 G HA2 0.727 nan 3.960 nan 0.000 0.283 293 G HA3 0.727 nan 3.960 nan 0.000 0.283 293 G C -2.143 172.747 174.900 -0.016 0.000 1.336 293 G CA -1.282 43.807 45.100 -0.017 0.000 1.056 293 G HN -0.085 8.087 8.290 -0.043 0.092 0.522 294 M N -0.346 119.250 119.600 -0.006 0.000 2.644 294 M HA 0.276 nan 4.480 nan 0.000 0.304 294 M C -1.998 174.299 176.300 -0.006 0.000 1.215 294 M CA -0.638 54.658 55.300 -0.006 0.000 0.871 294 M CB 4.705 37.304 32.600 -0.001 0.000 1.740 294 M HN 0.048 8.339 8.290 0.001 0.000 0.464 295 A N -0.012 122.804 122.820 -0.008 0.000 2.497 295 A HA 0.601 nan 4.320 nan 0.000 0.280 295 A C -2.208 175.365 177.584 -0.018 0.000 1.065 295 A CA -0.276 51.757 52.037 -0.008 0.000 0.781 295 A CB 2.072 21.078 19.000 0.009 0.000 1.289 295 A HN 0.115 8.261 8.150 -0.008 0.000 0.415 296 T N 4.551 119.078 114.554 -0.046 0.000 2.924 296 T HA 0.698 nan 4.350 nan 0.000 0.291 296 T C 0.046 174.695 174.700 -0.085 0.000 1.045 296 T CA -2.056 60.008 62.100 -0.060 0.000 1.015 296 T CB 3.166 71.994 68.868 -0.067 0.000 1.103 296 T HN 0.499 8.699 8.240 -0.066 0.000 0.496 297 T N 0.848 115.354 114.554 -0.080 0.000 3.086 297 T HA 0.446 nan 4.350 nan 0.000 0.250 297 T C 1.257 175.857 174.700 -0.166 0.000 1.074 297 T CA -1.150 60.900 62.100 -0.084 0.000 0.988 297 T CB 0.456 69.299 68.868 -0.041 0.000 0.988 297 T HN 0.417 8.618 8.240 -0.065 0.000 0.530 298 G N 1.638 110.282 108.800 -0.259 0.000 2.349 298 G HA2 -0.349 nan 3.960 nan 0.000 0.213 298 G HA3 -0.349 nan 3.960 nan 0.000 0.213 298 G C -0.347 174.308 174.900 -0.408 0.000 1.044 298 G CA 1.071 45.778 45.100 -0.655 0.000 0.633 298 G HN 0.199 8.317 8.290 -0.181 0.063 0.506 299 K N 0.070 120.386 120.400 -0.141 0.000 2.344 299 K HA 0.072 nan 4.320 nan 0.000 0.200 299 K C -0.165 176.432 176.600 -0.005 0.000 1.132 299 K CA 0.842 57.123 56.287 -0.009 0.000 0.935 299 K CB 1.750 34.277 32.500 0.045 0.000 1.089 299 K HN -0.370 7.704 8.250 -0.125 0.101 0.496 300 E N -1.702 118.489 120.200 -0.014 0.000 2.369 300 E HA 0.299 nan 4.350 nan 0.000 0.270 300 E C -2.011 174.583 176.600 -0.009 0.000 0.909 300 E CA -2.122 54.276 56.400 -0.003 0.000 0.775 300 E CB 3.264 32.968 29.700 0.007 0.000 1.270 300 E HN -0.330 8.013 8.360 -0.028 0.000 0.445 301 A N -0.539 122.282 122.820 0.000 0.000 2.462 301 A HA 0.022 nan 4.320 nan 0.000 0.243 301 A C 1.188 178.777 177.584 0.010 0.000 1.076 301 A CA 0.168 52.207 52.037 0.002 0.000 0.773 301 A CB 0.479 19.486 19.000 0.011 0.000 1.010 301 A HN 0.503 8.657 8.150 0.006 0.000 0.493 302 V N 4.154 124.073 119.914 0.009 0.000 2.324 302 V HA -0.423 nan 4.120 nan 0.000 0.250 302 V C 1.794 177.909 176.094 0.036 0.000 1.060 302 V CA 4.282 66.592 62.300 0.017 0.000 1.042 302 V CB -0.514 31.320 31.823 0.018 0.000 0.650 302 V HN 0.308 8.500 8.190 0.003 0.000 0.450 303 L N -3.945 117.310 121.223 0.053 0.000 2.549 303 L HA -0.341 nan 4.340 nan 0.000 0.230 303 L C 1.064 177.977 176.870 0.072 0.000 1.162 303 L CA 2.206 57.094 54.840 0.081 0.000 0.834 303 L CB -1.310 40.812 42.059 0.105 0.000 0.947 303 L HN -0.061 8.196 8.230 0.046 0.000 0.452 304 D N -2.782 117.647 120.400 0.048 0.000 2.417 304 D HA 0.051 nan 4.640 nan 0.000 0.207 304 D C -0.169 176.148 176.300 0.028 0.000 1.075 304 D CA 1.233 55.257 54.000 0.040 0.000 0.851 304 D CB 1.147 41.966 40.800 0.031 0.000 0.976 304 D HN -0.354 7.854 8.370 0.038 0.184 0.505 305 V N 2.289 122.217 119.914 0.023 0.000 2.485 305 V HA -0.106 nan 4.120 nan 0.000 0.287 305 V C -1.061 175.038 176.094 0.008 0.000 1.022 305 V CA 0.567 62.875 62.300 0.012 0.000 1.067 305 V CB 0.330 32.156 31.823 0.006 0.000 0.967 305 V HN -0.869 7.337 8.190 0.027 0.000 0.479 306 I N 8.937 129.508 120.570 0.002 0.000 2.436 306 I HA 0.152 nan 4.170 nan 0.000 0.289 306 I C -1.851 174.256 176.117 -0.017 0.000 1.083 306 I CA -2.878 58.418 61.300 -0.008 0.000 1.372 306 I CB -0.273 37.722 38.000 -0.008 0.000 1.408 306 I HN 0.030 8.243 8.210 0.004 0.000 0.516 307 P HA 0.161 nan 4.420 nan 0.000 0.271 307 P C -1.199 176.079 177.300 -0.038 0.000 1.218 307 P CA 0.210 63.286 63.100 -0.040 0.000 0.780 307 P CB 0.479 32.144 31.700 -0.059 0.000 0.901 308 T N -2.732 111.803 114.554 -0.031 0.000 2.986 308 T HA 0.134 nan 4.350 nan 0.000 0.264 308 T C -0.294 174.394 174.700 -0.020 0.000 0.964 308 T CA -0.248 61.838 62.100 -0.023 0.000 0.895 308 T CB 0.941 69.801 68.868 -0.013 0.000 1.163 308 T HN 0.667 9.294 8.240 -0.030 -0.405 0.517 309 D N 0.968 121.352 120.400 -0.026 0.000 2.934 309 D HA 0.318 nan 4.640 nan 0.000 0.230 309 D C 0.314 176.579 176.300 -0.059 0.000 1.204 309 D CA -1.235 52.753 54.000 -0.020 0.000 0.873 309 D CB 2.680 43.485 40.800 0.010 0.000 1.645 309 D HN -0.810 7.713 8.370 -0.034 -0.173 0.502 310 I N -0.948 119.565 120.570 -0.095 0.000 2.530 310 I HA -0.176 nan 4.170 nan 0.000 0.257 310 I C -0.011 175.893 176.117 -0.355 0.000 1.179 310 I CA 2.146 63.319 61.300 -0.212 0.000 1.440 310 I CB -0.021 37.832 38.000 -0.246 0.000 1.087 310 I HN 0.581 8.757 8.210 -0.057 0.000 0.440 311 H N -2.281 116.790 119.070 0.001 0.000 2.486 311 H HA 0.260 nan 4.556 nan 0.000 0.284 311 H C -0.595 174.696 175.328 -0.062 0.000 1.103 311 H CA -1.189 54.856 56.048 -0.005 0.000 1.089 311 H CB -0.562 29.227 29.762 0.044 0.000 1.603 311 H HN -0.724 7.727 8.280 -0.014 -0.179 0.557 312 Q N 1.329 121.110 119.800 -0.032 0.000 2.330 312 Q HA -0.151 nan 4.340 nan 0.000 0.279 312 Q C -1.279 174.681 176.000 -0.068 0.000 1.024 312 Q CA 0.411 56.193 55.803 -0.036 0.000 0.900 312 Q CB 1.021 29.730 28.738 -0.048 0.000 1.221 312 Q HN -0.495 7.573 8.270 -0.080 0.154 0.396 313 R N 3.956 124.432 120.500 -0.040 0.000 2.549 313 R HA 0.747 nan 4.340 nan 0.000 0.259 313 R C -1.064 175.211 176.300 -0.041 0.000 1.095 313 R CA -0.739 55.331 56.100 -0.050 0.000 1.148 313 R CB 2.158 32.440 30.300 -0.030 0.000 1.181 313 R HN 0.303 8.561 8.270 -0.020 0.000 0.571 314 A N -1.100 121.699 122.820 -0.034 0.000 2.577 314 A HA 0.387 nan 4.320 nan 0.000 0.297 314 A C -3.368 174.217 177.584 0.002 0.000 1.060 314 A CA -2.182 49.846 52.037 -0.016 0.000 0.697 314 A CB 1.697 20.683 19.000 -0.023 0.000 1.281 314 A HN 0.212 8.336 8.150 -0.042 0.000 0.402 315 P HA 0.308 nan 4.420 nan 0.000 0.274 315 P C -1.772 175.537 177.300 0.015 0.000 1.231 315 P CA -0.621 62.498 63.100 0.032 0.000 0.790 315 P CB 0.611 32.327 31.700 0.027 0.000 0.951 316 I N 1.822 122.410 120.570 0.030 0.000 2.610 316 I HA 0.300 nan 4.170 nan 0.000 0.289 316 I C -2.319 173.778 176.117 -0.032 0.000 1.163 316 I CA -0.709 60.604 61.300 0.021 0.000 1.044 316 I CB 4.205 42.264 38.000 0.099 0.000 1.251 316 I HN -0.050 8.196 8.210 0.060 0.000 0.424 317 I N 9.223 129.715 120.570 -0.129 0.000 2.465 317 I HA 0.842 nan 4.170 nan 0.000 0.291 317 I C -2.107 173.953 176.117 -0.094 0.000 1.014 317 I CA -1.269 59.882 61.300 -0.248 0.000 1.093 317 I CB 2.340 39.956 38.000 -0.640 0.000 1.267 317 I HN 0.631 8.772 8.210 -0.116 0.000 0.431 318 L N 1.986 123.216 121.223 0.012 0.000 2.540 318 L HA 0.921 nan 4.340 nan 0.000 0.256 318 L C -1.573 175.335 176.870 0.064 0.000 1.001 318 L CA -1.337 53.526 54.840 0.039 0.000 0.843 318 L CB 2.986 45.086 42.059 0.069 0.000 1.436 318 L HN 0.743 9.005 8.230 0.054 0.000 0.410 319 G N -2.191 106.634 108.800 0.041 0.000 2.334 319 G HA2 -0.069 nan 3.960 nan 0.000 0.249 319 G HA3 -0.069 nan 3.960 nan 0.000 0.249 319 G C -1.881 173.039 174.900 0.034 0.000 1.327 319 G CA 0.515 45.645 45.100 0.051 0.000 0.979 319 G HN 0.174 8.477 8.290 0.022 0.000 0.471 320 S N 1.540 117.265 115.700 0.042 0.000 2.558 320 S HA 0.142 nan 4.470 nan 0.000 0.288 320 S C -0.737 173.887 174.600 0.039 0.000 1.318 320 S CA -0.260 57.958 58.200 0.030 0.000 1.056 320 S CB -1.019 62.200 63.200 0.031 0.000 0.853 320 S HN 0.071 8.414 8.310 0.056 0.000 0.505 321 P HA -0.265 nan 4.420 nan 0.000 0.214 321 P C 1.400 178.727 177.300 0.044 0.000 1.163 321 P CA 3.059 66.175 63.100 0.026 0.000 0.889 321 P CB 0.200 31.909 31.700 0.015 0.000 0.790 322 D N -3.825 116.607 120.400 0.054 0.000 2.178 322 D HA -0.264 nan 4.640 nan 0.000 0.201 322 D C 2.252 178.617 176.300 0.108 0.000 0.980 322 D CA 3.437 57.480 54.000 0.072 0.000 0.842 322 D CB -0.710 40.132 40.800 0.070 0.000 0.948 322 D HN -0.207 8.191 8.370 0.045 0.000 0.472 323 D N 0.194 120.674 120.400 0.133 0.000 2.103 323 D HA -0.158 nan 4.640 nan 0.000 0.199 323 D C 2.349 178.731 176.300 0.136 0.000 0.978 323 D CA 3.175 57.292 54.000 0.195 0.000 0.829 323 D CB -0.096 40.852 40.800 0.247 0.000 0.981 323 D HN -0.773 7.644 8.370 0.112 0.020 0.464 324 V N 1.446 121.405 119.914 0.075 0.000 2.343 324 V HA -0.330 nan 4.120 nan 0.000 0.247 324 V C 2.237 178.374 176.094 0.071 0.000 1.051 324 V CA 4.433 66.751 62.300 0.031 0.000 1.036 324 V CB -0.656 31.171 31.823 0.007 0.000 0.654 324 V HN -0.110 8.124 8.190 0.073 0.000 0.451 325 L N -1.560 119.704 121.223 0.067 0.000 2.127 325 L HA -0.393 nan 4.340 nan 0.000 0.211 325 L C 2.024 178.939 176.870 0.075 0.000 1.089 325 L CA 3.126 58.004 54.840 0.063 0.000 0.757 325 L CB -0.769 41.320 42.059 0.051 0.000 0.899 325 L HN 0.344 8.611 8.230 0.061 0.000 0.434 326 E N -0.127 120.138 120.200 0.109 0.000 2.072 326 E HA -0.341 nan 4.350 nan 0.000 0.190 326 E C 2.226 178.899 176.600 0.122 0.000 0.982 326 E CA 3.002 59.486 56.400 0.139 0.000 0.803 326 E CB -0.084 29.746 29.700 0.216 0.000 0.755 326 E HN -0.520 7.784 8.360 0.121 0.129 0.453 327 F N 1.302 121.155 119.950 -0.162 0.000 2.134 327 F HA -0.332 nan 4.527 nan 0.000 0.299 327 F C 1.403 177.126 175.800 -0.128 0.000 1.097 327 F CA 3.573 61.321 58.000 -0.419 0.000 1.264 327 F CB 0.335 38.899 39.000 -0.727 0.000 1.001 327 F HN -0.171 8.195 8.300 0.110 0.000 0.479 328 L N -2.047 119.205 121.223 0.048 0.000 2.127 328 L HA -0.553 nan 4.340 nan 0.000 0.211 328 L C 1.798 178.654 176.870 -0.023 0.000 1.089 328 L CA 3.154 58.002 54.840 0.013 0.000 0.757 328 L CB -0.662 41.433 42.059 0.059 0.000 0.899 328 L HN 0.422 8.737 8.230 0.141 0.000 0.434 329 K N 0.129 120.515 120.400 -0.024 0.000 2.057 329 K HA -0.261 nan 4.320 nan 0.000 0.206 329 K C 2.103 178.666 176.600 -0.061 0.000 1.050 329 K CA 3.715 59.988 56.287 -0.024 0.000 0.935 329 K CB 0.085 32.586 32.500 0.002 0.000 0.715 329 K HN -0.519 7.634 8.250 0.001 0.098 0.439 330 V N -3.634 116.225 119.914 -0.091 0.000 3.041 330 V HA -0.139 nan 4.120 nan 0.000 0.260 330 V C 1.163 177.188 176.094 -0.115 0.000 1.105 330 V CA 2.397 64.649 62.300 -0.080 0.000 1.125 330 V CB -1.429 30.394 31.823 -0.001 0.000 0.730 330 V HN -0.570 7.563 8.190 -0.095 0.000 0.479 331 Y N 2.181 122.231 120.300 -0.416 0.000 2.163 331 Y HA -0.448 nan 4.550 nan 0.000 0.288 331 Y C 1.979 177.789 175.900 -0.151 0.000 1.136 331 Y CA 4.484 62.356 58.100 -0.381 0.000 1.147 331 Y CB 0.364 38.517 38.460 -0.511 0.000 0.987 331 Y HN 0.348 8.333 8.280 -0.315 0.107 0.509 332 E N -0.725 119.480 120.200 0.008 0.000 2.160 332 E HA -0.415 nan 4.350 nan 0.000 0.195 332 E C 2.056 178.581 176.600 -0.124 0.000 0.991 332 E CA 2.613 58.998 56.400 -0.024 0.000 0.810 332 E CB -0.244 29.463 29.700 0.011 0.000 0.742 332 E HN -0.056 8.335 8.360 0.052 0.000 0.466 333 K N -2.986 117.307 120.400 -0.179 0.000 2.280 333 K HA -0.216 nan 4.320 nan 0.000 0.202 333 K C 1.085 177.395 176.600 -0.484 0.000 1.047 333 K CA 1.687 57.784 56.287 -0.316 0.000 0.942 333 K CB 0.218 32.499 32.500 -0.365 0.000 0.739 333 K HN -0.810 7.268 8.250 -0.140 0.087 0.457 334 H N -0.758 118.177 119.070 -0.225 0.000 2.355 334 H HA 0.205 nan 4.556 nan 0.000 0.232 334 H C -1.928 173.235 175.328 -0.273 0.000 1.422 334 H CA -0.292 55.619 56.048 -0.229 0.000 1.261 334 H CB -0.052 29.559 29.762 -0.251 0.000 1.595 334 H HN -0.348 7.624 8.280 -0.221 0.175 0.529 335 S N 0.000 115.616 115.700 -0.140 0.000 2.498 335 S HA 0.000 nan 4.470 nan 0.000 0.327 335 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 335 S CB 0.000 63.125 63.200 -0.125 0.000 0.593 335 S HN 0.000 8.175 8.310 -0.145 0.048 0.517