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 2wbb_1_H DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 0.038 0.000 2.045 9 D CA 0.000 54.017 54.000 0.029 0.000 0.868 9 D CB 0.000 40.819 40.800 0.033 0.000 0.688 10 V N 3.036 122.972 119.914 0.037 0.000 2.843 10 V HA 0.160 4.280 4.120 0.000 0.000 0.305 10 V C -0.050 176.088 176.094 0.073 0.000 1.120 10 V CA 0.835 63.163 62.300 0.048 0.000 1.254 10 V CB 0.669 32.517 31.823 0.042 0.000 0.901 10 V HN 0.624 nan 8.190 nan 0.000 0.503 11 N N 1.969 120.728 118.700 0.099 0.000 2.331 11 N HA 0.578 5.318 4.740 0.000 0.000 0.280 11 N C -0.806 174.825 175.510 0.200 0.000 1.155 11 N CA 0.019 53.162 53.050 0.154 0.000 0.822 11 N CB 2.511 41.117 38.487 0.199 0.000 1.619 11 N HN 0.862 nan 8.380 nan 0.000 0.476 12 T N -0.700 113.986 114.554 0.220 0.000 2.940 12 T HA 0.357 4.707 4.350 0.000 0.000 0.288 12 T C 1.213 176.050 174.700 0.229 0.000 1.045 12 T CA -0.679 61.557 62.100 0.227 0.000 1.018 12 T CB 1.245 70.193 68.868 0.134 0.000 1.151 12 T HN 0.252 nan 8.240 nan 0.000 0.529 13 L N 1.418 122.662 121.223 0.035 0.000 1.990 13 L HA -0.035 4.305 4.340 0.000 0.000 0.213 13 L C 2.535 179.340 176.870 -0.107 0.000 1.072 13 L CA 2.410 56.996 54.840 -0.424 0.000 0.755 13 L CB -1.582 40.092 42.059 -0.643 0.000 0.889 13 L HN 0.973 nan 8.230 nan 0.000 0.432 14 T N -0.406 114.132 114.554 -0.027 0.000 2.708 14 T HA -0.215 4.135 4.350 0.000 0.000 0.266 14 T C 2.009 176.735 174.700 0.044 0.000 1.037 14 T CA 1.642 63.740 62.100 -0.002 0.000 1.146 14 T CB -0.318 68.553 68.868 0.004 0.000 0.865 14 T HN 0.354 nan 8.240 nan 0.000 0.435 15 R N -0.046 120.502 120.500 0.081 0.000 2.073 15 R HA -0.078 4.262 4.340 0.000 0.000 0.234 15 R C 2.308 178.682 176.300 0.123 0.000 1.134 15 R CA 1.394 57.548 56.100 0.089 0.000 0.952 15 R CB -0.519 29.840 30.300 0.100 0.000 0.850 15 R HN 0.426 nan 8.270 nan 0.000 0.433 16 F N 1.019 121.007 119.950 0.064 0.000 2.091 16 F HA -0.233 4.295 4.527 0.000 0.000 0.299 16 F C 1.900 177.730 175.800 0.050 0.000 1.103 16 F CA 1.712 59.770 58.000 0.098 0.000 1.228 16 F CB -0.421 38.723 39.000 0.240 0.000 0.984 16 F HN -0.181 nan 8.300 nan 0.000 0.477 17 V N 0.761 120.774 119.914 0.165 0.000 2.358 17 V HA -0.335 3.786 4.120 0.000 0.000 0.246 17 V C 2.467 178.516 176.094 -0.077 0.000 1.047 17 V CA 2.214 64.527 62.300 0.022 0.000 1.035 17 V CB -0.636 31.220 31.823 0.055 0.000 0.658 17 V HN 0.425 nan 8.190 nan 0.000 0.452 18 M N -0.620 118.954 119.600 -0.042 0.000 2.117 18 M HA -0.220 4.260 4.480 0.000 0.000 0.262 18 M C 2.226 178.482 176.300 -0.074 0.000 1.065 18 M CA 1.940 57.213 55.300 -0.045 0.000 1.114 18 M CB -0.404 32.184 32.600 -0.019 0.000 1.361 18 M HN 0.369 nan 8.290 nan 0.000 0.408 19 E N -0.205 119.931 120.200 -0.106 0.000 2.047 19 E HA -0.173 4.177 4.350 0.000 0.000 0.191 19 E C 2.029 178.523 176.600 -0.176 0.000 0.987 19 E CA 0.915 57.240 56.400 -0.125 0.000 0.799 19 E CB 0.025 29.654 29.700 -0.119 0.000 0.752 19 E HN 0.362 nan 8.360 nan 0.000 0.449 20 E N 0.032 120.049 120.200 -0.306 0.000 2.153 20 E HA -0.144 4.207 4.350 0.000 0.000 0.194 20 E C 2.110 178.625 176.600 -0.142 0.000 0.988 20 E CA 1.062 57.294 56.400 -0.279 0.000 0.811 20 E CB -0.376 29.058 29.700 -0.444 0.000 0.746 20 E HN 0.346 nan 8.360 nan 0.000 0.466 21 G N 1.369 110.102 108.800 -0.112 0.000 2.414 21 G HA2 -0.272 3.689 3.960 0.000 0.000 0.215 21 G HA3 -0.272 3.689 3.960 0.000 0.000 0.215 21 G C 1.680 176.556 174.900 -0.040 0.000 1.188 21 G CA 0.568 45.636 45.100 -0.054 0.000 0.783 21 G HN 0.181 nan 8.290 nan 0.000 0.537 22 R N 0.360 120.833 120.500 -0.045 0.000 2.103 22 R HA -0.065 4.275 4.340 0.000 0.000 0.242 22 R C 2.662 178.942 176.300 -0.032 0.000 1.142 22 R CA 1.391 57.471 56.100 -0.033 0.000 0.960 22 R CB -0.260 30.020 30.300 -0.034 0.000 0.858 22 R HN 0.271 nan 8.270 nan 0.000 0.439 23 K N 0.303 120.675 120.400 -0.047 0.000 2.032 23 K HA -0.133 4.188 4.320 0.000 0.000 0.209 23 K C 2.100 178.685 176.600 -0.025 0.000 1.048 23 K CA 1.550 57.813 56.287 -0.039 0.000 0.927 23 K CB -0.231 32.236 32.500 -0.055 0.000 0.712 23 K HN 0.171 nan 8.250 nan 0.000 0.441 24 A N 0.941 123.746 122.820 -0.025 0.000 2.121 24 A HA -0.127 4.194 4.320 0.000 0.000 0.218 24 A C 0.576 178.160 177.584 0.000 0.000 1.154 24 A CA 1.049 53.082 52.037 -0.007 0.000 0.679 24 A CB -0.327 18.672 19.000 -0.001 0.000 0.795 24 A HN 0.446 nan 8.150 nan 0.000 0.458 25 R N -1.964 118.533 120.500 -0.005 0.000 3.651 25 R HA -0.156 4.184 4.340 0.000 0.000 0.292 25 R C 0.754 177.059 176.300 0.008 0.000 1.161 25 R CA 0.200 56.300 56.100 -0.000 0.000 0.787 25 R CB -2.565 27.735 30.300 0.000 0.000 1.249 25 R HN 0.662 nan 8.270 nan 0.000 0.476 26 G N -0.171 108.637 108.800 0.014 0.000 2.611 26 G HA2 0.177 4.137 3.960 0.000 0.000 0.273 26 G HA3 0.177 4.137 3.960 0.000 0.000 0.273 26 G C 1.205 176.121 174.900 0.026 0.000 1.305 26 G CA 0.164 45.281 45.100 0.029 0.000 1.010 26 G HN 0.280 nan 8.290 nan 0.000 0.509 27 T N -4.049 110.528 114.554 0.039 0.000 3.067 27 T HA 0.317 4.667 4.350 0.000 0.000 0.261 27 T C 1.816 176.537 174.700 0.034 0.000 1.110 27 T CA 1.120 63.239 62.100 0.032 0.000 1.113 27 T CB 0.121 69.010 68.868 0.034 0.000 0.917 27 T HN 2.119 nan 8.240 nan 0.000 0.499 28 G N 0.976 109.803 108.800 0.045 0.000 2.195 28 G HA2 -0.286 3.674 3.960 0.000 0.000 0.224 28 G HA3 -0.286 3.674 3.960 0.000 0.000 0.224 28 G C 0.618 175.555 174.900 0.061 0.000 0.990 28 G CA 0.571 45.692 45.100 0.036 0.000 0.639 28 G HN 0.561 nan 8.290 nan 0.000 0.514 29 E N -0.303 119.962 120.200 0.109 0.000 2.058 29 E HA -0.071 4.279 4.350 0.000 0.000 0.194 29 E C 2.453 179.170 176.600 0.195 0.000 0.997 29 E CA 1.614 58.120 56.400 0.177 0.000 0.801 29 E CB -0.143 29.692 29.700 0.225 0.000 0.746 29 E HN 0.532 nan 8.360 nan 0.000 0.450 30 L N 0.582 121.910 121.223 0.176 0.000 2.046 30 L HA -0.158 4.182 4.340 0.000 0.000 0.208 30 L C 2.242 179.051 176.870 -0.101 0.000 1.077 30 L CA 2.102 56.872 54.840 -0.118 0.000 0.747 30 L CB -0.870 41.091 42.059 -0.162 0.000 0.896 30 L HN 0.126 nan 8.230 nan 0.000 0.432 31 T N -0.881 113.652 114.554 -0.036 0.000 2.708 31 T HA -0.231 4.120 4.350 0.000 0.000 0.266 31 T C 1.838 176.513 174.700 -0.041 0.000 1.037 31 T CA 1.697 63.772 62.100 -0.042 0.000 1.146 31 T CB -0.168 68.688 68.868 -0.021 0.000 0.865 31 T HN 0.446 nan 8.240 nan 0.000 0.435 32 Q N 0.185 119.981 119.800 -0.008 0.000 2.061 32 Q HA -0.080 4.260 4.340 0.000 0.000 0.204 32 Q C 2.375 178.361 176.000 -0.023 0.000 0.984 32 Q CA 1.296 57.101 55.803 0.004 0.000 0.846 32 Q CB -0.377 28.390 28.738 0.049 0.000 0.902 32 Q HN 0.466 nan 8.270 nan 0.000 0.421 33 L N 0.467 121.670 121.223 -0.034 0.000 1.989 33 L HA -0.256 4.084 4.340 0.000 0.000 0.211 33 L C 2.182 178.955 176.870 -0.162 0.000 1.071 33 L CA 1.365 56.153 54.840 -0.087 0.000 0.749 33 L CB -0.237 41.745 42.059 -0.129 0.000 0.890 33 L HN 0.295 nan 8.230 nan 0.000 0.431 34 L N -0.036 121.077 121.223 -0.184 0.000 2.046 34 L HA -0.264 4.076 4.340 0.000 0.000 0.208 34 L C 2.364 179.111 176.870 -0.205 0.000 1.077 34 L CA 1.774 56.473 54.840 -0.234 0.000 0.747 34 L CB -0.771 41.167 42.059 -0.201 0.000 0.896 34 L HN 0.465 nan 8.230 nan 0.000 0.432 35 N N -0.235 118.386 118.700 -0.131 0.000 2.069 35 N HA -0.192 4.548 4.740 0.000 0.000 0.191 35 N C 1.846 177.301 175.510 -0.092 0.000 1.031 35 N CA 1.855 54.849 53.050 -0.094 0.000 0.852 35 N CB -0.008 38.448 38.487 -0.052 0.000 1.018 35 N HN 0.108 nan 8.380 nan 0.000 0.423 36 S N -0.169 115.476 115.700 -0.092 0.000 2.382 36 S HA -0.096 4.374 4.470 0.000 0.000 0.228 36 S C 1.723 176.240 174.600 -0.139 0.000 1.027 36 S CA 0.921 59.068 58.200 -0.089 0.000 0.991 36 S CB -0.407 62.752 63.200 -0.069 0.000 0.823 36 S HN 0.403 nan 8.310 nan 0.000 0.469 37 L N 1.366 122.461 121.223 -0.213 0.000 2.072 37 L HA -0.008 4.332 4.340 0.000 0.000 0.205 37 L C 2.488 179.211 176.870 -0.246 0.000 1.079 37 L CA 1.508 56.167 54.840 -0.303 0.000 0.752 37 L CB -1.005 40.764 42.059 -0.484 0.000 0.906 37 L HN 0.473 nan 8.230 nan 0.000 0.436 38 C N -0.637 118.531 119.300 -0.220 0.000 2.401 38 C HA -0.227 4.234 4.460 0.000 0.000 0.276 38 C C 2.671 177.701 174.990 0.067 0.000 1.233 38 C CA 1.900 60.863 59.018 -0.091 0.000 1.753 38 C CB -1.216 26.474 27.740 -0.083 0.000 2.029 38 C HN 0.687 nan 8.230 nan 0.000 0.478 39 T N 0.912 115.465 114.554 -0.001 0.000 2.708 39 T HA -0.044 4.306 4.350 0.000 0.000 0.266 39 T C 2.213 176.908 174.700 -0.007 0.000 1.037 39 T CA 1.817 63.919 62.100 0.003 0.000 1.146 39 T CB -0.654 68.200 68.868 -0.023 0.000 0.865 39 T HN 0.754 nan 8.240 nan 0.000 0.435 40 A N 1.161 123.953 122.820 -0.047 0.000 1.873 40 A HA -0.111 4.210 4.320 0.000 0.000 0.218 40 A C 2.595 180.177 177.584 -0.002 0.000 1.193 40 A CA 1.718 53.721 52.037 -0.056 0.000 0.629 40 A CB -1.254 17.672 19.000 -0.123 0.000 0.826 40 A HN 0.333 nan 8.150 nan 0.000 0.447 41 V N 0.312 120.250 119.914 0.040 0.000 2.324 41 V HA -0.337 3.783 4.120 0.000 0.000 0.250 41 V C 2.510 178.738 176.094 0.224 0.000 1.060 41 V CA 2.548 64.961 62.300 0.188 0.000 1.042 41 V CB -0.704 31.239 31.823 0.200 0.000 0.650 41 V HN 0.587 nan 8.190 nan 0.000 0.450 42 K N 0.012 120.516 120.400 0.173 0.000 2.097 42 K HA -0.077 4.243 4.320 0.000 0.000 0.205 42 K C 2.291 178.879 176.600 -0.019 0.000 1.050 42 K CA 1.386 57.706 56.287 0.055 0.000 0.938 42 K CB -0.385 32.101 32.500 -0.024 0.000 0.718 42 K HN 0.484 nan 8.250 nan 0.000 0.442 43 A N 1.549 124.355 122.820 -0.023 0.000 1.930 43 A HA -0.116 4.204 4.320 0.000 0.000 0.217 43 A C 2.117 179.648 177.584 -0.089 0.000 1.175 43 A CA 1.142 53.148 52.037 -0.052 0.000 0.627 43 A CB -0.535 18.440 19.000 -0.043 0.000 0.815 43 A HN 0.153 nan 8.150 nan 0.000 0.443 44 I N -0.909 119.600 120.570 -0.101 0.000 2.179 44 I HA -0.222 3.948 4.170 0.000 0.000 0.242 44 I C 2.823 178.672 176.117 -0.446 0.000 1.088 44 I CA 1.469 62.636 61.300 -0.222 0.000 1.357 44 I CB -0.379 37.525 38.000 -0.161 0.000 1.051 44 I HN 0.390 nan 8.210 nan 0.000 0.409 45 S N 0.047 115.473 115.700 -0.456 0.000 2.365 45 S HA -0.283 4.187 4.470 0.000 0.000 0.225 45 S C 2.310 176.778 174.600 -0.221 0.000 1.039 45 S CA 2.249 60.198 58.200 -0.419 0.000 1.033 45 S CB -0.414 62.766 63.200 -0.033 0.000 0.887 45 S HN 0.492 nan 8.310 nan 0.000 0.447 46 S N 0.636 116.251 115.700 -0.141 0.000 2.359 46 S HA -0.068 4.402 4.470 0.000 0.000 0.224 46 S C 2.093 176.639 174.600 -0.090 0.000 1.035 46 S CA 1.630 59.774 58.200 -0.093 0.000 1.018 46 S CB -0.864 62.292 63.200 -0.074 0.000 0.876 46 S HN 0.702 nan 8.310 nan 0.000 0.448 47 A N 0.797 123.553 122.820 -0.108 0.000 1.877 47 A HA -0.000 4.320 4.320 0.000 0.000 0.216 47 A C 2.391 179.920 177.584 -0.093 0.000 1.186 47 A CA 1.814 53.800 52.037 -0.086 0.000 0.620 47 A CB -1.170 17.780 19.000 -0.084 0.000 0.822 47 A HN 0.461 nan 8.150 nan 0.000 0.443 48 V N -0.127 119.688 119.914 -0.165 0.000 2.287 48 V HA -0.245 3.876 4.120 0.000 0.000 0.248 48 V C 2.486 178.537 176.094 -0.073 0.000 1.053 48 V CA 2.324 64.538 62.300 -0.143 0.000 1.027 48 V CB -0.765 30.893 31.823 -0.274 0.000 0.646 48 V HN 0.484 nan 8.190 nan 0.000 0.447 49 R N 0.064 120.519 120.500 -0.074 0.000 2.339 49 R HA 0.055 4.395 4.340 0.000 0.000 0.199 49 R C 0.779 177.066 176.300 -0.022 0.000 1.018 49 R CA 0.142 56.222 56.100 -0.033 0.000 1.036 49 R CB -0.221 30.063 30.300 -0.027 0.000 0.899 49 R HN 0.305 nan 8.270 nan 0.000 0.473 50 K N -1.952 118.435 120.400 -0.022 0.000 3.291 50 K HA -0.168 4.153 4.320 0.000 0.000 0.290 50 K C -0.478 176.127 176.600 0.008 0.000 1.235 50 K CA 0.903 57.190 56.287 -0.000 0.000 0.848 50 K CB -2.494 30.009 32.500 0.006 0.000 1.295 50 K HN 0.345 nan 8.250 nan 0.000 0.497 51 A N 0.395 123.212 122.820 -0.006 0.000 2.566 51 A HA 0.398 4.718 4.320 0.000 0.000 0.245 51 A C 1.596 179.193 177.584 0.022 0.000 1.056 51 A CA 1.586 53.625 52.037 0.003 0.000 0.757 51 A CB -0.169 18.822 19.000 -0.016 0.000 0.979 51 A HN 1.223 nan 8.150 nan 0.000 0.508 52 G N 1.855 110.689 108.800 0.058 0.000 2.175 52 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 52 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 52 G C 0.914 175.909 174.900 0.158 0.000 0.982 52 G CA 0.358 45.523 45.100 0.108 0.000 0.641 52 G HN 1.058 nan 8.290 nan 0.000 0.527 53 I N 0.883 121.526 120.570 0.122 0.000 2.423 53 I HA -0.043 4.127 4.170 0.000 0.000 0.254 53 I C 2.844 179.094 176.117 0.223 0.000 1.151 53 I CA 1.924 63.325 61.300 0.168 0.000 1.421 53 I CB -0.248 37.823 38.000 0.118 0.000 1.079 53 I HN 0.400 nan 8.210 nan 0.000 0.431 54 A N 0.061 122.964 122.820 0.138 0.000 1.948 54 A HA -0.280 4.040 4.320 0.000 0.000 0.220 54 A C 2.100 179.716 177.584 0.053 0.000 1.177 54 A CA 1.696 53.776 52.037 0.072 0.000 0.636 54 A CB -1.002 17.987 19.000 -0.018 0.000 0.815 54 A HN 0.568 nan 8.150 nan 0.000 0.449 55 H N -0.742 118.375 119.070 0.079 0.000 2.462 55 H HA 0.041 4.597 4.556 0.000 0.000 0.292 55 H C 1.899 177.250 175.328 0.039 0.000 1.049 55 H CA 1.376 57.454 56.048 0.049 0.000 1.334 55 H CB -0.055 29.722 29.762 0.026 0.000 1.404 55 H HN 0.427 nan 8.280 nan 0.000 0.544 56 L N -0.220 121.100 121.223 0.160 0.000 2.291 56 L HA -0.157 4.183 4.340 0.000 0.000 0.214 56 L C 1.151 177.928 176.870 -0.156 0.000 1.120 56 L CA 0.897 55.745 54.840 0.013 0.000 0.799 56 L CB -0.162 41.909 42.059 0.020 0.000 0.925 56 L HN 0.212 nan 8.230 nan 0.000 0.446 57 Y N -0.494 119.807 120.300 0.002 0.000 2.524 57 Y HA 0.306 4.856 4.550 0.001 0.000 0.266 57 Y C 1.458 177.342 175.900 -0.026 0.000 1.180 57 Y CA 0.191 58.285 58.100 -0.011 0.000 1.244 57 Y CB 0.586 39.038 38.460 -0.013 0.000 1.125 57 Y HN 0.157 nan 8.280 nan 0.000 0.524 58 G N 0.607 109.432 108.800 0.042 0.000 2.140 58 G HA2 -0.287 3.673 3.960 0.000 0.000 0.211 58 G HA3 -0.287 3.673 3.960 0.000 0.000 0.211 58 G C 1.017 175.901 174.900 -0.025 0.000 1.013 58 G CA 0.386 45.487 45.100 0.002 0.000 0.705 58 G HN 0.518 nan 8.290 nan 0.000 0.508 59 I N -0.141 120.381 120.570 -0.080 0.000 2.394 59 I HA 0.119 4.289 4.170 0.000 0.000 0.251 59 I C 2.281 178.317 176.117 -0.134 0.000 1.136 59 I CA 1.904 63.123 61.300 -0.135 0.000 1.425 59 I CB 0.035 37.894 38.000 -0.234 0.000 1.079 59 I HN 0.421 nan 8.210 nan 0.000 0.425 60 A N 0.641 123.379 122.820 -0.137 0.000 2.462 60 A HA 0.536 4.856 4.320 0.000 0.000 0.261 60 A C 0.758 178.336 177.584 -0.011 0.000 1.323 60 A CA 0.412 52.419 52.037 -0.050 0.000 0.913 60 A CB -0.725 18.286 19.000 0.018 0.000 1.028 60 A HN 0.621 nan 8.150 nan 0.000 0.511 73 L N 2.787 124.016 121.223 0.010 0.000 2.042 73 L HA -0.175 4.166 4.340 0.000 0.000 0.210 73 L C 1.443 178.322 176.870 0.014 0.000 1.076 73 L CA 2.692 57.536 54.840 0.007 0.000 0.749 73 L CB -0.398 41.666 42.059 0.008 0.000 0.893 73 L HN 0.419 nan 8.230 nan 0.000 0.432 74 D N -1.941 118.474 120.400 0.025 0.000 2.149 74 D HA -0.144 4.497 4.640 0.000 0.000 0.201 74 D C 2.073 178.393 176.300 0.034 0.000 0.972 74 D CA 1.310 55.332 54.000 0.036 0.000 0.835 74 D CB -0.902 39.919 40.800 0.035 0.000 0.966 74 D HN 0.213 nan 8.370 nan 0.000 0.476 75 V N 0.487 120.414 119.914 0.022 0.000 2.270 75 V HA -0.195 3.926 4.120 0.000 0.000 0.245 75 V C 2.563 178.669 176.094 0.021 0.000 1.043 75 V CA 1.404 63.715 62.300 0.019 0.000 1.014 75 V CB -0.693 31.136 31.823 0.010 0.000 0.645 75 V HN 0.160 nan 8.190 nan 0.000 0.447 76 L N 0.286 121.516 121.223 0.012 0.000 2.013 76 L HA -0.201 4.140 4.340 0.000 0.000 0.212 76 L C 2.527 179.403 176.870 0.009 0.000 1.073 76 L CA 2.423 57.266 54.840 0.004 0.000 0.753 76 L CB -0.706 41.348 42.059 -0.007 0.000 0.890 76 L HN 0.311 nan 8.230 nan 0.000 0.432 77 S N -0.510 115.201 115.700 0.017 0.000 2.382 77 S HA -0.185 4.286 4.470 0.000 0.000 0.228 77 S C 1.790 176.429 174.600 0.065 0.000 1.027 77 S CA 1.347 59.565 58.200 0.030 0.000 0.991 77 S CB -0.613 62.616 63.200 0.048 0.000 0.823 77 S HN 0.579 nan 8.310 nan 0.000 0.469 78 N N 1.626 120.382 118.700 0.094 0.000 2.084 78 N HA -0.125 4.615 4.740 0.000 0.000 0.190 78 N C 1.154 176.731 175.510 0.110 0.000 1.030 78 N CA 1.537 54.680 53.050 0.155 0.000 0.849 78 N CB -0.289 38.267 38.487 0.116 0.000 1.012 78 N HN 0.199 nan 8.380 nan 0.000 0.423 79 D N 0.090 120.523 120.400 0.055 0.000 2.123 79 D HA -0.126 4.515 4.640 0.000 0.000 0.196 79 D C 2.057 178.358 176.300 0.002 0.000 0.992 79 D CA 0.689 54.705 54.000 0.028 0.000 0.833 79 D CB -0.396 40.411 40.800 0.013 0.000 0.954 79 D HN 0.313 nan 8.370 nan 0.000 0.455 80 L N 0.335 121.551 121.223 -0.011 0.000 2.012 80 L HA -0.182 4.159 4.340 0.000 0.000 0.210 80 L C 2.571 179.393 176.870 -0.080 0.000 1.073 80 L CA 0.835 55.651 54.840 -0.039 0.000 0.748 80 L CB -0.412 41.624 42.059 -0.038 0.000 0.891 80 L HN -0.039 nan 8.230 nan 0.000 0.431 81 V N -1.072 118.774 119.914 -0.113 0.000 2.283 81 V HA -0.272 3.848 4.120 0.000 0.000 0.243 81 V C 2.559 178.503 176.094 -0.249 0.000 1.039 81 V CA 1.399 63.527 62.300 -0.287 0.000 1.016 81 V CB -0.421 31.058 31.823 -0.574 0.000 0.650 81 V HN 0.323 nan 8.190 nan 0.000 0.449 82 M N 0.460 120.016 119.600 -0.073 0.000 2.088 82 M HA -0.244 4.236 4.480 0.000 0.000 0.256 82 M C 2.136 178.420 176.300 -0.026 0.000 1.071 82 M CA 2.247 57.569 55.300 0.037 0.000 1.097 82 M CB -1.753 30.915 32.600 0.113 0.000 1.315 82 M HN 0.486 nan 8.290 nan 0.000 0.406 83 N N -0.490 118.190 118.700 -0.033 0.000 2.244 83 N HA -0.086 4.654 4.740 0.000 0.000 0.183 83 N C 1.496 176.970 175.510 -0.060 0.000 1.016 83 N CA 1.089 54.115 53.050 -0.041 0.000 0.866 83 N CB 0.116 38.586 38.487 -0.029 0.000 0.980 83 N HN 0.120 nan 8.380 nan 0.000 0.430 84 M N -0.156 119.396 119.600 -0.080 0.000 2.236 84 M HA 0.043 4.523 4.480 0.000 0.000 0.266 84 M C 1.781 178.024 176.300 -0.094 0.000 1.070 84 M CA 0.843 56.093 55.300 -0.083 0.000 1.137 84 M CB -0.797 31.744 32.600 -0.098 0.000 1.378 84 M HN 0.232 nan 8.290 nan 0.000 0.426 85 L N -0.424 120.726 121.223 -0.123 0.000 2.044 85 L HA -0.203 4.138 4.340 0.000 0.000 0.205 85 L C 2.433 179.255 176.870 -0.080 0.000 1.075 85 L CA 1.127 55.905 54.840 -0.104 0.000 0.747 85 L CB -0.647 41.338 42.059 -0.123 0.000 0.903 85 L HN 0.235 nan 8.230 nan 0.000 0.435 86 K N 0.348 120.698 120.400 -0.083 0.000 2.044 86 K HA -0.188 4.132 4.320 0.000 0.000 0.210 86 K C 2.057 178.514 176.600 -0.238 0.000 1.049 86 K CA 1.976 58.186 56.287 -0.129 0.000 0.927 86 K CB -0.302 32.138 32.500 -0.099 0.000 0.713 86 K HN 0.349 nan 8.250 nan 0.000 0.443 87 S N 0.191 115.788 115.700 -0.171 0.000 2.607 87 S HA -0.036 4.434 4.470 0.000 0.000 0.224 87 S C 1.629 176.220 174.600 -0.014 0.000 0.969 87 S CA 0.816 58.919 58.200 -0.162 0.000 0.927 87 S CB -0.083 63.098 63.200 -0.032 0.000 0.772 87 S HN 0.277 nan 8.310 nan 0.000 0.533 88 S N 0.464 116.151 115.700 -0.022 0.000 2.528 88 S HA 0.191 4.661 4.470 0.000 0.000 0.219 88 S C 0.577 175.355 174.600 0.298 0.000 0.985 88 S CA -0.232 58.044 58.200 0.127 0.000 0.914 88 S CB -1.119 62.106 63.200 0.041 0.000 0.776 88 S HN 0.491 nan 8.310 nan 0.000 0.526 89 F N 0.097 120.055 119.950 0.014 0.000 3.084 89 F HA -0.261 4.267 4.527 0.001 0.000 0.286 89 F C 1.208 177.031 175.800 0.039 0.000 0.855 89 F CA 0.404 58.416 58.000 0.020 0.000 1.091 89 F CB -1.749 37.259 39.000 0.012 0.000 1.177 89 F HN 0.448 nan 8.300 nan 0.000 0.542 90 A N -1.474 121.437 122.820 0.152 0.000 2.498 90 A HA 0.451 4.771 4.320 0.000 0.000 0.238 90 A C 0.905 178.603 177.584 0.190 0.000 1.225 90 A CA 0.739 52.891 52.037 0.191 0.000 0.978 90 A CB 0.289 19.415 19.000 0.211 0.000 1.142 90 A HN 0.384 nan 8.150 nan 0.000 0.552 91 T N -3.422 111.193 114.554 0.102 0.000 2.912 91 T HA 0.467 4.817 4.350 0.000 0.000 0.288 91 T C 0.598 175.328 174.700 0.049 0.000 1.030 91 T CA -0.059 62.101 62.100 0.100 0.000 1.020 91 T CB 1.410 70.329 68.868 0.085 0.000 1.056 91 T HN 0.684 nan 8.240 nan 0.000 0.480 92 C N 0.356 119.691 119.300 0.058 0.000 3.294 92 C HA 0.649 5.109 4.460 0.000 0.000 0.441 92 C C -0.009 175.005 174.990 0.041 0.000 1.364 92 C CA -0.414 58.623 59.018 0.031 0.000 2.059 92 C CB -0.665 27.085 27.740 0.018 0.000 2.925 92 C HN 0.669 nan 8.230 nan 0.000 0.633 93 V N 2.219 122.175 119.914 0.070 0.000 2.623 93 V HA 0.560 4.680 4.120 0.000 0.000 0.304 93 V C -0.978 175.184 176.094 0.113 0.000 1.054 93 V CA -0.188 62.155 62.300 0.072 0.000 0.882 93 V CB 1.814 33.670 31.823 0.055 0.000 1.002 93 V HN 0.376 nan 8.190 nan 0.000 0.424 94 L N 4.947 126.234 121.223 0.108 0.000 2.381 94 L HA 0.716 5.056 4.340 0.000 0.000 0.274 94 L C -0.816 176.075 176.870 0.034 0.000 0.988 94 L CA -0.786 54.152 54.840 0.164 0.000 0.824 94 L CB 2.147 44.362 42.059 0.260 0.000 1.263 94 L HN 0.351 nan 8.230 nan 0.000 0.410 95 V N 1.881 121.768 119.914 -0.045 0.000 2.417 95 V HA 0.539 4.660 4.120 0.000 0.000 0.291 95 V C -0.124 175.591 176.094 -0.631 0.000 1.024 95 V CA -0.284 61.894 62.300 -0.205 0.000 0.861 95 V CB 1.834 33.619 31.823 -0.063 0.000 0.985 95 V HN 0.797 nan 8.190 nan 0.000 0.436 96 S N 2.461 117.746 115.700 -0.692 0.000 2.526 96 S HA 0.337 4.807 4.470 0.000 0.000 0.293 96 S C 0.787 174.963 174.600 -0.707 0.000 1.092 96 S CA -0.509 57.078 58.200 -1.022 0.000 0.980 96 S CB 1.897 64.588 63.200 -0.848 0.000 1.048 96 S HN 0.842 nan 8.310 nan 0.000 0.483 97 E N 2.172 121.797 120.200 -0.958 0.000 2.171 97 E HA -0.177 4.174 4.350 0.000 0.000 0.197 97 E C 0.818 177.263 176.600 -0.259 0.000 0.997 97 E CA 1.474 57.506 56.400 -0.612 0.000 0.810 97 E CB 0.120 29.603 29.700 -0.361 0.000 0.738 97 E HN 0.720 nan 8.360 nan 0.000 0.467 98 E N 0.415 120.476 120.200 -0.231 0.000 2.299 98 E HA -0.007 4.343 4.350 0.000 0.000 0.193 98 E C -0.061 176.468 176.600 -0.119 0.000 0.998 98 E CA 0.355 56.675 56.400 -0.133 0.000 0.851 98 E CB 0.210 29.863 29.700 -0.079 0.000 0.795 98 E HN 0.264 nan 8.360 nan 0.000 0.492 99 D N 0.861 121.193 120.400 -0.113 0.000 2.308 99 D HA 0.061 4.701 4.640 0.000 0.000 0.242 99 D C 0.848 177.154 176.300 0.011 0.000 1.059 99 D CA -0.253 53.712 54.000 -0.058 0.000 0.830 99 D CB 2.264 43.040 40.800 -0.039 0.000 1.161 99 D HN -0.202 nan 8.370 nan 0.000 0.494 100 K N 1.486 121.827 120.400 -0.099 0.000 2.020 100 K HA -0.140 4.180 4.320 0.000 0.000 0.212 100 K C 0.508 177.050 176.600 -0.096 0.000 1.050 100 K CA 1.648 57.816 56.287 -0.198 0.000 0.929 100 K CB 0.020 32.262 32.500 -0.430 0.000 0.714 100 K HN 0.481 nan 8.250 nan 0.000 0.443 101 H N -1.208 117.930 119.070 0.114 0.000 2.567 101 H HA 0.505 5.061 4.556 0.000 0.000 0.345 101 H C -0.614 174.727 175.328 0.022 0.000 1.169 101 H CA -0.694 55.392 56.048 0.063 0.000 1.227 101 H CB 1.251 31.032 29.762 0.033 0.000 1.607 101 H HN 0.248 nan 8.280 nan 0.000 0.534 102 A N 2.198 125.093 122.820 0.126 0.000 2.498 102 A HA 0.185 4.505 4.320 0.000 0.000 0.239 102 A C 0.208 177.827 177.584 0.058 0.000 1.068 102 A CA -0.253 51.811 52.037 0.044 0.000 0.766 102 A CB -0.234 18.776 19.000 0.017 0.000 1.003 102 A HN 0.436 nan 8.150 nan 0.000 0.497 103 I N 3.728 124.323 120.570 0.042 0.000 2.325 103 I HA 0.158 4.328 4.170 0.000 0.000 0.291 103 I C -0.114 176.026 176.117 0.038 0.000 1.019 103 I CA -0.491 60.836 61.300 0.045 0.000 1.302 103 I CB 0.573 38.605 38.000 0.054 0.000 1.401 103 I HN 0.316 nan 8.210 nan 0.000 0.485 104 I N 7.439 128.024 120.570 0.025 0.000 2.342 104 I HA 0.224 4.395 4.170 0.000 0.000 0.291 104 I C 0.430 176.551 176.117 0.007 0.000 1.010 104 I CA -0.719 60.590 61.300 0.015 0.000 1.308 104 I CB 1.126 39.129 38.000 0.005 0.000 1.400 104 I HN 0.078 nan 8.210 nan 0.000 0.488 105 V N 6.406 126.322 119.914 0.003 0.000 2.614 105 V HA 0.056 4.177 4.120 0.000 0.000 0.291 105 V C 0.885 176.962 176.094 -0.028 0.000 1.049 105 V CA -0.699 61.589 62.300 -0.019 0.000 1.038 105 V CB 0.289 32.093 31.823 -0.031 0.000 0.980 105 V HN 0.686 nan 8.190 nan 0.000 0.481 106 E N 5.928 126.104 120.200 -0.040 0.000 2.534 106 E HA -0.047 4.304 4.350 0.000 0.000 0.264 106 E C -1.518 175.063 176.600 -0.032 0.000 0.981 106 E CA -0.795 55.584 56.400 -0.034 0.000 0.948 106 E CB 0.442 30.118 29.700 -0.041 0.000 0.934 106 E HN 0.486 nan 8.360 nan 0.000 0.459 107 P HA -0.269 nan 4.420 nan 0.000 0.216 107 P C 0.996 178.306 177.300 0.015 0.000 1.157 107 P CA 1.411 64.511 63.100 0.001 0.000 0.880 107 P CB 0.079 31.783 31.700 0.007 0.000 0.791 108 E N 0.239 120.453 120.200 0.023 0.000 2.515 108 E HA -0.152 4.198 4.350 0.000 0.000 0.201 108 E C 0.743 177.405 176.600 0.104 0.000 1.071 108 E CA 1.061 57.505 56.400 0.074 0.000 0.880 108 E CB -0.547 29.201 29.700 0.081 0.000 0.828 108 E HN 0.321 nan 8.360 nan 0.000 0.540 109 K N 0.618 120.990 120.400 -0.047 0.000 2.477 109 K HA 0.242 4.562 4.320 0.000 0.000 0.208 109 K C 0.199 176.700 176.600 -0.166 0.000 1.117 109 K CA -0.380 55.714 56.287 -0.322 0.000 1.039 109 K CB 1.185 33.352 32.500 -0.554 0.000 0.937 109 K HN -0.055 nan 8.250 nan 0.000 0.570 110 R N 1.307 121.793 120.500 -0.024 0.000 2.491 110 R HA 0.216 4.556 4.340 0.000 0.000 0.283 110 R C 0.521 176.847 176.300 0.043 0.000 1.072 110 R CA 0.046 56.146 56.100 -0.000 0.000 1.048 110 R CB 0.934 31.237 30.300 0.005 0.000 0.983 110 R HN 0.103 nan 8.270 nan 0.000 0.450 111 G N 0.780 109.603 108.800 0.038 0.000 3.108 111 G HA2 0.185 4.146 3.960 0.000 0.000 0.268 111 G HA3 0.185 4.146 3.960 0.000 0.000 0.268 111 G C -0.005 174.875 174.900 -0.033 0.000 1.361 111 G CA -0.633 44.492 45.100 0.041 0.000 1.047 111 G HN 0.461 nan 8.290 nan 0.000 0.540 112 K N -1.195 119.110 120.400 -0.159 0.000 2.217 112 K HA 0.026 4.347 4.320 0.000 0.000 0.202 112 K C -0.214 176.168 176.600 -0.363 0.000 1.051 112 K CA 0.918 56.987 56.287 -0.363 0.000 0.952 112 K CB -0.084 32.007 32.500 -0.681 0.000 0.736 112 K HN 0.406 nan 8.250 nan 0.000 0.453 113 Y N 0.049 120.378 120.300 0.048 0.000 2.376 113 Y HA 0.257 4.807 4.550 0.000 0.000 0.325 113 Y C 0.146 176.094 175.900 0.080 0.000 1.199 113 Y CA -1.162 56.976 58.100 0.064 0.000 1.206 113 Y CB 1.211 39.701 38.460 0.050 0.000 1.229 113 Y HN -0.370 nan 8.280 nan 0.000 0.480 114 V N 3.461 123.566 119.914 0.318 0.000 2.459 114 V HA 0.535 4.656 4.120 0.000 0.000 0.295 114 V C -0.698 175.571 176.094 0.292 0.000 1.029 114 V CA -0.878 61.578 62.300 0.258 0.000 0.874 114 V CB 1.463 33.431 31.823 0.243 0.000 0.985 114 V HN 0.507 nan 8.190 nan 0.000 0.438 115 V N 3.452 123.525 119.914 0.265 0.000 2.531 115 V HA 0.418 4.538 4.120 0.000 0.000 0.301 115 V C -0.360 175.956 176.094 0.370 0.000 1.034 115 V CA -0.461 62.017 62.300 0.297 0.000 0.865 115 V CB 1.780 33.748 31.823 0.241 0.000 0.995 115 V HN 0.980 nan 8.190 nan 0.000 0.424 116 C N 6.326 125.843 119.300 0.361 0.000 2.322 116 C HA 0.886 5.346 4.460 0.000 0.000 0.324 116 C C -0.316 174.908 174.990 0.389 0.000 1.284 116 C CA -0.846 58.352 59.018 0.300 0.000 1.606 116 C CB -0.364 27.581 27.740 0.341 0.000 2.251 116 C HN 0.847 nan 8.230 nan 0.000 0.502 117 F N 0.379 120.400 119.950 0.119 0.000 2.619 117 F HA 0.616 5.143 4.527 0.001 0.000 0.308 117 F C -1.055 174.707 175.800 -0.063 0.000 1.097 117 F CA -1.005 57.057 58.000 0.104 0.000 0.953 117 F CB 1.044 40.109 39.000 0.109 0.000 1.287 117 F HN 0.313 nan 8.300 nan 0.000 0.446 118 D N 4.445 124.978 120.400 0.222 0.000 2.427 118 D HA 0.358 4.998 4.640 0.000 0.000 0.226 118 D C -1.815 174.652 176.300 0.277 0.000 1.076 118 D CA -2.459 51.620 54.000 0.130 0.000 0.849 118 D CB 2.116 43.037 40.800 0.201 0.000 1.052 118 D HN 0.308 nan 8.370 nan 0.000 0.515 119 P HA -0.055 nan 4.420 nan 0.000 0.218 119 P C 0.422 177.859 177.300 0.228 0.000 1.149 119 P CA 0.317 63.597 63.100 0.301 0.000 0.817 119 P CB 0.828 32.699 31.700 0.284 0.000 0.785 120 L N 0.349 121.680 121.223 0.182 0.000 2.489 120 L HA 0.368 4.709 4.340 0.000 0.000 0.257 120 L C -0.930 176.021 176.870 0.135 0.000 1.215 120 L CA -1.082 53.863 54.840 0.176 0.000 0.915 120 L CB 0.451 42.590 42.059 0.132 0.000 1.146 120 L HN -0.291 nan 8.230 nan 0.000 0.494 121 D N 2.434 122.914 120.400 0.133 0.000 2.458 121 D HA 0.423 5.063 4.640 0.000 0.000 0.243 121 D C 1.340 177.683 176.300 0.072 0.000 1.146 121 D CA 1.672 55.728 54.000 0.092 0.000 0.877 121 D CB 0.822 41.658 40.800 0.060 0.000 1.176 121 D HN 0.816 nan 8.370 nan 0.000 0.461 122 G N 2.517 111.355 108.800 0.064 0.000 2.143 122 G HA2 -0.323 3.637 3.960 0.000 0.000 0.248 122 G HA3 -0.323 3.637 3.960 0.000 0.000 0.248 122 G C 0.996 175.933 174.900 0.062 0.000 0.991 122 G CA 0.791 45.924 45.100 0.054 0.000 0.689 122 G HN 0.798 nan 8.290 nan 0.000 0.522 123 S N -1.051 114.690 115.700 0.069 0.000 2.522 123 S HA 0.186 4.656 4.470 0.000 0.000 0.227 123 S C 2.126 176.759 174.600 0.055 0.000 0.986 123 S CA 1.554 59.793 58.200 0.065 0.000 0.929 123 S CB 0.235 63.475 63.200 0.066 0.000 0.769 123 S HN 0.615 nan 8.310 nan 0.000 0.529 124 S N 3.029 118.763 115.700 0.057 0.000 2.345 124 S HA -0.020 4.450 4.470 0.000 0.000 0.220 124 S C 0.752 175.385 174.600 0.054 0.000 1.031 124 S CA 1.146 59.379 58.200 0.055 0.000 0.996 124 S CB -0.605 62.633 63.200 0.063 0.000 0.882 124 S HN 0.711 nan 8.310 nan 0.000 0.445 125 N N 1.442 120.176 118.700 0.057 0.000 2.878 125 N HA 0.223 4.963 4.740 0.000 0.000 0.282 125 N C 0.414 175.951 175.510 0.044 0.000 1.284 125 N CA 0.053 53.132 53.050 0.050 0.000 1.053 125 N CB -0.019 38.499 38.487 0.050 0.000 1.382 125 N HN 0.412 nan 8.380 nan 0.000 0.529 126 I N -0.796 119.802 120.570 0.047 0.000 3.854 126 I HA 0.010 4.180 4.170 0.000 0.000 0.312 126 I C 0.579 176.720 176.117 0.040 0.000 1.273 126 I CA 0.375 61.703 61.300 0.046 0.000 1.298 126 I CB 0.433 38.463 38.000 0.050 0.000 1.071 126 I HN -0.038 nan 8.210 nan 0.000 0.428 127 D N 0.643 121.067 120.400 0.039 0.000 2.219 127 D HA -0.160 4.480 4.640 0.000 0.000 0.205 127 D C 2.004 178.323 176.300 0.033 0.000 0.970 127 D CA 1.321 55.343 54.000 0.037 0.000 0.851 127 D CB -0.256 40.567 40.800 0.038 0.000 0.943 127 D HN 0.550 nan 8.370 nan 0.000 0.488 128 C N -0.439 118.880 119.300 0.032 0.000 2.673 128 C HA 0.411 4.871 4.460 0.000 0.000 0.274 128 C C 1.377 176.382 174.990 0.025 0.000 1.276 128 C CA -0.621 58.413 59.018 0.027 0.000 1.701 128 C CB -1.530 26.226 27.740 0.027 0.000 1.836 128 C HN 0.346 nan 8.230 nan 0.000 0.596 129 L N -0.720 120.520 121.223 0.028 0.000 4.040 129 L HA -0.151 4.189 4.340 0.000 0.000 0.410 129 L C 0.529 177.417 176.870 0.031 0.000 1.187 129 L CA 0.142 54.999 54.840 0.029 0.000 0.956 129 L CB -2.023 40.048 42.059 0.021 0.000 2.022 129 L HN 0.506 nan 8.230 nan 0.000 0.897 130 V N 0.272 120.204 119.914 0.030 0.000 2.834 130 V HA 0.285 4.405 4.120 0.000 0.000 0.301 130 V C 1.239 177.354 176.094 0.034 0.000 1.066 130 V CA 0.267 62.582 62.300 0.025 0.000 1.052 130 V CB 1.953 33.784 31.823 0.013 0.000 1.021 130 V HN 0.350 nan 8.190 nan 0.000 0.480 131 S N 3.557 119.274 115.700 0.028 0.000 2.715 131 S HA 0.137 4.607 4.470 0.000 0.000 0.318 131 S C -0.179 174.443 174.600 0.038 0.000 1.242 131 S CA 0.378 58.599 58.200 0.035 0.000 1.044 131 S CB 0.084 63.285 63.200 0.002 0.000 0.760 131 S HN 0.986 nan 8.310 nan 0.000 0.501 132 V N 0.791 120.762 119.914 0.094 0.000 3.164 132 V HA 1.121 5.241 4.120 0.000 0.000 0.313 132 V C 0.375 176.534 176.094 0.107 0.000 1.188 132 V CA -0.310 62.061 62.300 0.118 0.000 1.058 132 V CB 1.718 33.645 31.823 0.174 0.000 1.110 132 V HN 0.983 nan 8.190 nan 0.000 0.453 133 G N -0.817 108.044 108.800 0.102 0.000 2.550 133 G HA2 0.604 4.564 3.960 0.000 0.000 0.293 133 G HA3 0.604 4.564 3.960 0.000 0.000 0.293 133 G C -1.329 173.618 174.900 0.078 0.000 1.402 133 G CA -0.215 44.811 45.100 -0.122 0.000 0.784 133 G HN 0.904 nan 8.290 nan 0.000 0.482 134 T N 0.887 115.458 114.554 0.028 0.000 2.847 134 T HA 0.569 4.919 4.350 0.000 0.000 0.291 134 T C -0.295 174.550 174.700 0.242 0.000 0.998 134 T CA -0.097 62.124 62.100 0.202 0.000 0.967 134 T CB 0.859 69.889 68.868 0.270 0.000 0.954 134 T HN 0.450 nan 8.240 nan 0.000 0.441 135 I N 4.614 125.332 120.570 0.247 0.000 2.412 135 I HA 0.681 4.851 4.170 0.000 0.000 0.296 135 I C -0.632 175.674 176.117 0.314 0.000 0.987 135 I CA -1.075 60.347 61.300 0.203 0.000 1.180 135 I CB 1.131 39.204 38.000 0.123 0.000 1.340 135 I HN 0.601 nan 8.210 nan 0.000 0.455 136 F N 2.796 122.822 119.950 0.127 0.000 2.591 136 F HA 0.922 5.449 4.527 0.000 0.000 0.309 136 F C -0.342 175.475 175.800 0.029 0.000 1.098 136 F CA -0.972 57.094 58.000 0.111 0.000 0.937 136 F CB 1.516 40.532 39.000 0.025 0.000 1.250 136 F HN 0.424 nan 8.300 nan 0.000 0.447 137 G N 3.044 111.920 108.800 0.127 0.000 2.643 137 G HA2 0.671 4.631 3.960 0.000 0.000 0.305 137 G HA3 0.671 4.631 3.960 0.000 0.000 0.305 137 G C -1.779 173.061 174.900 -0.099 0.000 1.387 137 G CA -0.917 44.110 45.100 -0.120 0.000 0.982 137 G HN 0.783 nan 8.290 nan 0.000 0.501 138 I N 1.934 122.354 120.570 -0.250 0.000 2.355 138 I HA 0.341 4.511 4.170 0.000 0.000 0.288 138 I C -0.922 175.011 176.117 -0.306 0.000 0.999 138 I CA -0.737 60.463 61.300 -0.167 0.000 1.163 138 I CB 1.338 39.248 38.000 -0.150 0.000 1.316 138 I HN 0.365 nan 8.210 nan 0.000 0.454 139 Y N 4.265 124.620 120.300 0.091 0.000 2.420 139 Y HA 0.575 5.125 4.550 0.001 0.000 0.334 139 Y C 0.321 176.379 175.900 0.264 0.000 1.094 139 Y CA -0.855 57.317 58.100 0.120 0.000 1.126 139 Y CB 1.215 39.723 38.460 0.080 0.000 1.217 139 Y HN 0.442 nan 8.280 nan 0.000 0.462 140 R N 2.554 123.297 120.500 0.405 0.000 2.308 140 R HA 0.203 4.543 4.340 0.000 0.000 0.305 140 R C -0.532 175.848 176.300 0.134 0.000 1.053 140 R CA -0.660 55.581 56.100 0.235 0.000 0.957 140 R CB 0.455 30.854 30.300 0.166 0.000 1.022 140 R HN 0.639 nan 8.270 nan 0.000 0.461 141 K N 3.701 124.126 120.400 0.041 0.000 2.472 141 K HA -0.052 4.268 4.320 0.000 0.000 0.280 141 K C 0.088 176.687 176.600 -0.001 0.000 1.028 141 K CA 0.066 56.360 56.287 0.013 0.000 1.045 141 K CB 0.627 33.115 32.500 -0.019 0.000 0.902 141 K HN 0.475 nan 8.250 nan 0.000 0.478 142 K N 1.367 121.768 120.400 0.002 0.000 2.166 142 K HA -0.010 4.310 4.320 0.000 0.000 0.201 142 K C 0.831 177.427 176.600 -0.007 0.000 1.052 142 K CA 0.678 56.966 56.287 0.002 0.000 0.969 142 K CB -0.007 32.495 32.500 0.004 0.000 0.761 142 K HN 0.753 nan 8.250 nan 0.000 0.459 143 S N 0.073 115.765 115.700 -0.012 0.000 2.687 143 S HA 0.205 4.675 4.470 0.000 0.000 0.283 143 S C 0.886 175.476 174.600 -0.016 0.000 1.170 143 S CA -0.428 57.764 58.200 -0.013 0.000 1.008 143 S CB 1.482 64.674 63.200 -0.013 0.000 1.026 143 S HN 0.218 nan 8.310 nan 0.000 0.541 144 T N -1.972 112.573 114.554 -0.014 0.000 3.144 144 T HA 0.210 4.560 4.350 0.000 0.000 0.249 144 T C -0.050 174.642 174.700 -0.013 0.000 1.089 144 T CA -0.323 61.767 62.100 -0.015 0.000 0.989 144 T CB -0.556 68.304 68.868 -0.013 0.000 0.992 144 T HN 0.503 nan 8.240 nan 0.000 0.540 145 D N 2.196 122.589 120.400 -0.012 0.000 2.369 145 D HA 0.248 4.889 4.640 0.000 0.000 0.241 145 D C 0.414 176.707 176.300 -0.011 0.000 1.271 145 D CA -0.265 53.729 54.000 -0.011 0.000 0.942 145 D CB 0.358 41.151 40.800 -0.012 0.000 1.129 145 D HN 0.254 nan 8.370 nan 0.000 0.476 146 E N 0.862 121.056 120.200 -0.010 0.000 2.414 146 E HA 0.129 4.479 4.350 0.000 0.000 0.263 146 E C -2.190 174.403 176.600 -0.010 0.000 1.000 146 E CA -1.168 55.226 56.400 -0.010 0.000 0.914 146 E CB 0.395 30.090 29.700 -0.010 0.000 0.948 146 E HN 0.097 nan 8.360 nan 0.000 0.444 147 P HA 0.099 nan 4.420 nan 0.000 0.271 147 P C -1.093 176.203 177.300 -0.008 0.000 1.218 147 P CA -0.195 62.901 63.100 -0.006 0.000 0.780 147 P CB 1.060 32.760 31.700 0.000 0.000 0.901 148 S N -0.064 115.631 115.700 -0.009 0.000 2.636 148 S HA 0.204 4.674 4.470 0.000 0.000 0.268 148 S C 0.900 175.492 174.600 -0.013 0.000 1.159 148 S CA -0.811 57.381 58.200 -0.013 0.000 0.815 148 S CB 0.911 64.099 63.200 -0.020 0.000 1.130 148 S HN 0.374 nan 8.310 nan 0.000 0.471 149 E N 0.874 121.065 120.200 -0.015 0.000 2.147 149 E HA -0.225 4.126 4.350 0.000 0.000 0.199 149 E C 1.468 178.048 176.600 -0.033 0.000 1.005 149 E CA 1.480 57.869 56.400 -0.018 0.000 0.810 149 E CB -0.362 29.331 29.700 -0.012 0.000 0.736 149 E HN 0.547 nan 8.360 nan 0.000 0.460 150 K N 0.687 121.068 120.400 -0.033 0.000 2.160 150 K HA -0.179 4.141 4.320 0.000 0.000 0.206 150 K C 1.640 178.204 176.600 -0.059 0.000 1.047 150 K CA 1.397 57.658 56.287 -0.043 0.000 0.930 150 K CB -0.044 32.435 32.500 -0.034 0.000 0.720 150 K HN 0.168 nan 8.250 nan 0.000 0.450 151 D N 0.181 120.552 120.400 -0.047 0.000 2.310 151 D HA -0.110 4.530 4.640 0.000 0.000 0.212 151 D C 1.613 177.857 176.300 -0.093 0.000 0.965 151 D CA 0.877 54.845 54.000 -0.053 0.000 0.879 151 D CB 0.150 40.941 40.800 -0.016 0.000 0.921 151 D HN 0.250 nan 8.370 nan 0.000 0.510 152 A N 0.651 123.420 122.820 -0.086 0.000 2.021 152 A HA 0.023 4.344 4.320 0.000 0.000 0.216 152 A C 1.740 179.187 177.584 -0.228 0.000 1.163 152 A CA 0.094 52.060 52.037 -0.118 0.000 0.676 152 A CB -0.343 18.635 19.000 -0.036 0.000 0.818 152 A HN 0.159 nan 8.150 nan 0.000 0.453 153 L N 1.340 122.461 121.223 -0.169 0.000 2.803 153 L HA 0.073 4.413 4.340 0.000 0.000 0.241 153 L C 0.012 176.761 176.870 -0.202 0.000 1.404 153 L CA -0.087 54.661 54.840 -0.154 0.000 1.211 153 L CB -0.810 41.195 42.059 -0.090 0.000 1.585 153 L HN 0.454 nan 8.230 nan 0.000 0.430 154 Q N 1.475 121.051 119.800 -0.373 0.000 2.226 154 Q HA 0.445 4.785 4.340 0.000 0.000 0.256 154 Q C -2.207 173.653 176.000 -0.233 0.000 0.962 154 Q CA -2.060 53.524 55.803 -0.365 0.000 0.887 154 Q CB 1.652 30.022 28.738 -0.613 0.000 1.282 154 Q HN 0.054 nan 8.270 nan 0.000 0.449 155 P HA -0.015 nan 4.420 nan 0.000 0.274 155 P C 0.295 177.709 177.300 0.190 0.000 1.231 155 P CA 0.040 63.165 63.100 0.042 0.000 0.790 155 P CB 0.710 32.439 31.700 0.047 0.000 0.951 156 G N 2.555 111.483 108.800 0.213 0.000 2.475 156 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 156 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 156 G C 1.562 176.615 174.900 0.255 0.000 1.125 156 G CA 0.235 45.494 45.100 0.265 0.000 0.755 156 G HN 0.417 nan 8.290 nan 0.000 0.565 157 R N 0.615 121.237 120.500 0.202 0.000 2.153 157 R HA -0.109 4.231 4.340 0.000 0.000 0.252 157 R C 1.818 178.247 176.300 0.216 0.000 1.158 157 R CA 1.315 57.527 56.100 0.187 0.000 0.975 157 R CB -0.705 29.668 30.300 0.123 0.000 0.871 157 R HN 0.315 nan 8.270 nan 0.000 0.450 158 N N 0.556 119.408 118.700 0.254 0.000 2.521 158 N HA 0.018 4.758 4.740 0.000 0.000 0.188 158 N C 0.292 175.956 175.510 0.256 0.000 1.146 158 N CA 0.179 53.396 53.050 0.279 0.000 0.893 158 N CB -0.071 38.587 38.487 0.286 0.000 0.975 158 N HN 0.147 nan 8.380 nan 0.000 0.451 159 L N 0.104 121.351 121.223 0.041 0.000 2.485 159 L HA -0.029 4.311 4.340 0.000 0.000 0.275 159 L C 1.497 178.178 176.870 -0.316 0.000 1.207 159 L CA -0.168 54.381 54.840 -0.485 0.000 0.855 159 L CB 0.876 42.359 42.059 -0.960 0.000 1.114 159 L HN -0.090 nan 8.230 nan 0.000 0.485 160 V N 2.342 122.065 119.914 -0.318 0.000 2.672 160 V HA 0.263 4.383 4.120 0.000 0.000 0.242 160 V C 0.616 176.613 176.094 -0.162 0.000 1.059 160 V CA 1.196 63.425 62.300 -0.117 0.000 1.081 160 V CB 0.568 32.378 31.823 -0.021 0.000 0.752 160 V HN 0.858 nan 8.190 nan 0.000 0.472 161 A N -0.997 121.635 122.820 -0.313 0.000 2.594 161 A HA 0.921 5.242 4.320 0.000 0.000 0.295 161 A C -0.984 176.379 177.584 -0.370 0.000 1.071 161 A CA 0.138 52.042 52.037 -0.222 0.000 0.685 161 A CB 1.773 20.747 19.000 -0.042 0.000 1.285 161 A HN 0.676 nan 8.150 nan 0.000 0.405 162 A N -0.257 122.375 122.820 -0.313 0.000 2.609 162 A HA 1.032 5.353 4.320 0.000 0.000 0.291 162 A C 0.002 177.234 177.584 -0.587 0.000 1.096 162 A CA 0.104 51.852 52.037 -0.482 0.000 0.684 162 A CB 1.226 19.962 19.000 -0.440 0.000 1.282 162 A HN 2.731 nan 8.150 nan 0.000 0.412 163 G N -1.143 106.926 108.800 -1.219 0.000 2.392 163 G HA2 0.654 4.615 3.960 0.000 0.000 0.260 163 G HA3 0.654 4.615 3.960 0.000 0.000 0.260 163 G C -1.494 172.931 174.900 -0.792 0.000 1.226 163 G CA 0.456 45.043 45.100 -0.855 0.000 0.913 163 G HN 2.231 nan 8.290 nan 0.000 0.483 164 Y N -2.271 117.835 120.300 -0.323 0.000 2.624 164 Y HA 0.833 5.384 4.550 0.000 0.000 0.334 164 Y C -0.337 175.550 175.900 -0.021 0.000 1.155 164 Y CA -1.317 56.724 58.100 -0.100 0.000 1.046 164 Y CB 1.168 39.537 38.460 -0.151 0.000 1.316 164 Y HN 1.357 nan 8.280 nan 0.000 0.457 165 A N 2.394 125.273 122.820 0.098 0.000 2.288 165 A HA 0.694 5.014 4.320 0.000 0.000 0.320 165 A C -1.757 175.601 177.584 -0.376 0.000 1.217 165 A CA -0.665 51.276 52.037 -0.160 0.000 0.840 165 A CB 1.047 19.944 19.000 -0.171 0.000 1.179 165 A HN 0.878 nan 8.150 nan 0.000 0.504 166 L N 3.159 124.196 121.223 -0.311 0.000 2.287 166 L HA 0.611 4.951 4.340 0.000 0.000 0.287 166 L C -1.513 175.132 176.870 -0.376 0.000 1.022 166 L CA -0.375 54.254 54.840 -0.351 0.000 0.814 166 L CB 0.560 42.485 42.059 -0.224 0.000 1.217 166 L HN 0.557 nan 8.230 nan 0.000 0.420 167 Y N 5.393 125.717 120.300 0.039 0.000 2.821 167 Y HA 0.633 5.183 4.550 0.000 0.000 0.331 167 Y C 0.972 176.882 175.900 0.017 0.000 1.251 167 Y CA -0.324 57.797 58.100 0.035 0.000 1.494 167 Y CB 0.071 38.555 38.460 0.040 0.000 1.493 167 Y HN 0.716 nan 8.280 nan 0.000 0.496 168 G N 0.391 109.242 108.800 0.085 0.000 2.945 168 G HA2 0.176 4.136 3.960 0.000 0.000 0.156 168 G HA3 0.176 4.136 3.960 0.000 0.000 0.156 168 G C 1.110 176.048 174.900 0.063 0.000 1.375 168 G CA -0.021 45.113 45.100 0.057 0.000 1.039 168 G HN 0.397 nan 8.290 nan 0.000 0.586 169 S N -0.550 115.179 115.700 0.048 0.000 2.387 169 S HA 0.202 4.673 4.470 0.000 0.000 0.230 169 S C 1.087 175.714 174.600 0.045 0.000 1.035 169 S CA 1.418 59.644 58.200 0.044 0.000 1.014 169 S CB -0.411 62.813 63.200 0.041 0.000 0.836 169 S HN 1.305 nan 8.310 nan 0.000 0.466 170 A N 0.253 123.102 122.820 0.049 0.000 2.435 170 A HA 0.713 5.034 4.320 0.000 0.000 0.296 170 A C -0.376 177.254 177.584 0.076 0.000 1.147 170 A CA -0.721 51.349 52.037 0.056 0.000 0.775 170 A CB 1.098 20.125 19.000 0.044 0.000 1.340 170 A HN 0.195 nan 8.150 nan 0.000 0.427 171 T N 1.604 116.223 114.554 0.110 0.000 2.799 171 T HA 0.554 4.905 4.350 0.000 0.000 0.286 171 T C -0.283 174.520 174.700 0.173 0.000 0.973 171 T CA 0.137 62.340 62.100 0.172 0.000 1.035 171 T CB 0.384 69.423 68.868 0.286 0.000 0.932 171 T HN 0.640 nan 8.240 nan 0.000 0.469 172 M N 4.378 124.039 119.600 0.102 0.000 2.386 172 M HA 0.622 5.102 4.480 0.000 0.000 0.293 172 M C -2.021 174.272 176.300 -0.011 0.000 1.120 172 M CA -0.956 54.398 55.300 0.089 0.000 0.909 172 M CB 1.837 34.409 32.600 -0.046 0.000 1.661 172 M HN 0.535 nan 8.290 nan 0.000 0.452 173 L N 5.264 126.456 121.223 -0.053 0.000 2.282 173 L HA 0.660 5.000 4.340 0.000 0.000 0.288 173 L C -1.426 175.330 176.870 -0.189 0.000 1.033 173 L CA -0.698 53.978 54.840 -0.273 0.000 0.807 173 L CB 1.639 43.256 42.059 -0.737 0.000 1.209 173 L HN 0.609 nan 8.230 nan 0.000 0.423 174 V N 6.115 125.782 119.914 -0.413 0.000 2.347 174 V HA 0.350 4.471 4.120 0.000 0.000 0.280 174 V C -0.371 175.535 176.094 -0.314 0.000 1.021 174 V CA -0.525 61.495 62.300 -0.467 0.000 0.847 174 V CB 1.528 32.765 31.823 -0.977 0.000 0.990 174 V HN 0.493 nan 8.190 nan 0.000 0.444 175 L N 5.567 126.742 121.223 -0.079 0.000 2.325 175 L HA 0.889 5.230 4.340 0.000 0.000 0.281 175 L C 0.100 176.988 176.870 0.032 0.000 1.004 175 L CA -0.241 54.615 54.840 0.026 0.000 0.823 175 L CB 1.349 43.472 42.059 0.108 0.000 1.236 175 L HN 0.690 nan 8.230 nan 0.000 0.415 176 A N 6.558 129.407 122.820 0.049 0.000 2.304 176 A HA 0.908 5.228 4.320 0.000 0.000 0.323 176 A C -0.559 177.198 177.584 0.289 0.000 1.195 176 A CA -0.502 51.622 52.037 0.144 0.000 0.826 176 A CB 0.855 19.957 19.000 0.171 0.000 1.184 176 A HN 0.816 nan 8.150 nan 0.000 0.496 177 M N 0.329 120.081 119.600 0.253 0.000 3.079 177 M HA 0.256 4.737 4.480 0.000 0.000 0.277 177 M C -0.145 176.265 176.300 0.183 0.000 1.317 177 M CA -0.768 54.691 55.300 0.265 0.000 0.793 177 M CB 1.453 34.171 32.600 0.196 0.000 1.690 177 M HN 0.690 nan 8.290 nan 0.000 0.451 178 D N 0.737 121.235 120.400 0.163 0.000 2.158 178 D HA -0.129 4.511 4.640 0.000 0.000 0.197 178 D C 1.669 178.007 176.300 0.064 0.000 0.995 178 D CA 1.534 55.591 54.000 0.094 0.000 0.846 178 D CB -0.144 40.709 40.800 0.089 0.000 0.941 178 D HN 0.717 nan 8.370 nan 0.000 0.456 179 C N -1.020 118.334 119.300 0.090 0.000 2.525 179 C HA 0.578 5.038 4.460 0.000 0.000 0.279 179 C C 1.335 176.380 174.990 0.092 0.000 1.437 179 C CA -0.029 59.044 59.018 0.092 0.000 1.704 179 C CB -1.313 26.500 27.740 0.122 0.000 1.672 179 C HN 0.394 nan 8.230 nan 0.000 0.582 180 G N -0.091 108.744 108.800 0.059 0.000 2.472 180 G HA2 0.088 4.048 3.960 0.000 0.000 0.205 180 G HA3 0.088 4.048 3.960 0.000 0.000 0.205 180 G C -0.904 174.009 174.900 0.023 0.000 1.270 180 G CA -0.260 44.850 45.100 0.018 0.000 0.974 180 G HN 0.890 nan 8.290 nan 0.000 0.542 181 V N 1.071 120.973 119.914 -0.020 0.000 2.459 181 V HA 0.674 4.794 4.120 0.000 0.000 0.295 181 V C -0.051 175.978 176.094 -0.109 0.000 1.029 181 V CA -0.707 61.563 62.300 -0.049 0.000 0.874 181 V CB 1.538 33.321 31.823 -0.067 0.000 0.985 181 V HN 0.743 nan 8.190 nan 0.000 0.438 182 N N 2.298 120.903 118.700 -0.157 0.000 2.295 182 N HA 0.615 5.355 4.740 0.000 0.000 0.293 182 N C -1.252 173.995 175.510 -0.438 0.000 1.040 182 N CA -0.446 52.370 53.050 -0.390 0.000 0.840 182 N CB 1.812 39.900 38.487 -0.666 0.000 1.468 182 N HN 0.635 nan 8.380 nan 0.000 0.478 183 C N 1.872 120.844 119.300 -0.548 0.000 2.329 183 C HA 0.585 5.045 4.460 0.000 0.000 0.329 183 C C -0.826 173.825 174.990 -0.565 0.000 1.275 183 C CA -0.806 57.990 59.018 -0.369 0.000 1.726 183 C CB -1.199 26.431 27.740 -0.183 0.000 2.291 183 C HN 0.596 nan 8.230 nan 0.000 0.514 184 F N 2.584 122.460 119.950 -0.123 0.000 2.518 184 F HA 0.558 5.085 4.527 0.001 0.000 0.323 184 F C 0.134 175.999 175.800 0.109 0.000 1.129 184 F CA -0.786 57.199 58.000 -0.025 0.000 0.920 184 F CB 1.329 40.297 39.000 -0.053 0.000 1.160 184 F HN 0.401 nan 8.300 nan 0.000 0.440 185 M N 3.965 123.724 119.600 0.265 0.000 2.188 185 M HA 0.455 4.936 4.480 0.000 0.000 0.357 185 M C -1.140 175.299 176.300 0.232 0.000 1.204 185 M CA -0.810 54.621 55.300 0.218 0.000 1.095 185 M CB 0.925 33.582 32.600 0.096 0.000 1.604 185 M HN 0.537 nan 8.290 nan 0.000 0.464 186 L N 5.188 126.501 121.223 0.150 0.000 2.418 186 L HA 0.257 4.597 4.340 0.000 0.000 0.274 186 L C -0.738 176.054 176.870 -0.131 0.000 1.135 186 L CA 0.534 55.224 54.840 -0.251 0.000 0.870 186 L CB 0.084 41.895 42.059 -0.412 0.000 1.154 186 L HN 0.624 nan 8.230 nan 0.000 0.462 187 D N 7.545 127.858 120.400 -0.145 0.000 2.396 187 D HA 0.273 4.913 4.640 0.000 0.000 0.225 187 D C -1.841 174.389 176.300 -0.117 0.000 1.121 187 D CA -2.096 51.852 54.000 -0.086 0.000 0.853 187 D CB 1.562 42.332 40.800 -0.051 0.000 1.043 187 D HN 0.388 nan 8.370 nan 0.000 0.500 188 P HA -0.035 nan 4.420 nan 0.000 0.229 188 P C 1.086 178.345 177.300 -0.069 0.000 1.160 188 P CA 0.356 63.401 63.100 -0.093 0.000 0.777 188 P CB 0.280 31.942 31.700 -0.064 0.000 0.814 189 A N 1.183 123.971 122.820 -0.053 0.000 1.908 189 A HA -0.150 4.171 4.320 0.000 0.000 0.218 189 A C 2.052 179.610 177.584 -0.043 0.000 1.181 189 A CA 2.105 54.118 52.037 -0.040 0.000 0.627 189 A CB -1.289 17.694 19.000 -0.029 0.000 0.818 189 A HN 0.421 nan 8.150 nan 0.000 0.445 190 I N -5.924 114.614 120.570 -0.054 0.000 4.240 190 I HA 0.521 4.692 4.170 0.000 0.000 0.331 190 I C 0.994 177.066 176.117 -0.075 0.000 1.381 190 I CA 0.320 61.589 61.300 -0.052 0.000 1.136 190 I CB 0.087 38.065 38.000 -0.036 0.000 1.137 190 I HN 0.335 nan 8.210 nan 0.000 0.411 191 G N 2.032 110.765 108.800 -0.112 0.000 2.338 191 G HA2 -0.216 3.744 3.960 0.000 0.000 0.296 191 G HA3 -0.216 3.744 3.960 0.000 0.000 0.296 191 G C -0.304 174.484 174.900 -0.186 0.000 1.040 191 G CA 0.316 45.316 45.100 -0.165 0.000 1.004 191 G HN 0.552 nan 8.290 nan 0.000 0.509 192 E N -1.044 119.042 120.200 -0.190 0.000 2.248 192 E HA 0.518 4.868 4.350 0.000 0.000 0.267 192 E C -0.539 175.958 176.600 -0.172 0.000 0.877 192 E CA -0.920 55.401 56.400 -0.131 0.000 0.759 192 E CB 1.092 30.774 29.700 -0.030 0.000 1.182 192 E HN 0.078 nan 8.360 nan 0.000 0.418 193 F N 2.715 122.670 119.950 0.008 0.000 2.413 193 F HA 0.237 4.765 4.527 0.000 0.000 0.359 193 F C 0.561 176.449 175.800 0.146 0.000 1.122 193 F CA -0.370 57.660 58.000 0.049 0.000 1.160 193 F CB 0.453 39.426 39.000 -0.044 0.000 1.146 193 F HN 0.157 nan 8.300 nan 0.000 0.514 194 I N 5.138 125.903 120.570 0.324 0.000 2.353 194 I HA 0.137 4.307 4.170 0.000 0.000 0.293 194 I C -0.151 176.098 176.117 0.221 0.000 0.992 194 I CA -0.985 60.455 61.300 0.234 0.000 1.268 194 I CB 1.325 39.390 38.000 0.108 0.000 1.387 194 I HN 0.288 nan 8.210 nan 0.000 0.478 195 L N 8.481 129.795 121.223 0.151 0.000 2.500 195 L HA 0.054 4.394 4.340 0.000 0.000 0.272 195 L C 0.807 177.564 176.870 -0.188 0.000 1.149 195 L CA 0.664 55.359 54.840 -0.243 0.000 0.897 195 L CB 0.615 42.545 42.059 -0.216 0.000 1.178 195 L HN 0.545 nan 8.230 nan 0.000 0.473 196 V N -0.029 119.734 119.914 -0.252 0.000 3.562 196 V HA 0.501 4.622 4.120 0.000 0.000 0.270 196 V C -0.032 175.964 176.094 -0.162 0.000 1.418 196 V CA 0.054 62.269 62.300 -0.143 0.000 1.033 196 V CB 0.515 32.295 31.823 -0.072 0.000 0.820 196 V HN 0.710 nan 8.190 nan 0.000 0.441 197 D N 1.696 121.946 120.400 -0.249 0.000 2.616 197 D HA 0.384 5.024 4.640 0.000 0.000 0.238 197 D C -1.119 175.017 176.300 -0.274 0.000 1.354 197 D CA -0.224 53.651 54.000 -0.209 0.000 0.970 197 D CB 2.212 42.913 40.800 -0.164 0.000 1.369 197 D HN 0.448 nan 8.370 nan 0.000 0.585 198 K N 0.786 121.064 120.400 -0.203 0.000 2.130 198 K HA 0.275 4.595 4.320 0.000 0.000 0.268 198 K C -0.094 176.434 176.600 -0.120 0.000 0.983 198 K CA -0.722 55.452 56.287 -0.188 0.000 0.893 198 K CB 1.225 33.662 32.500 -0.105 0.000 1.066 198 K HN 0.200 nan 8.250 nan 0.000 0.450 199 D N 1.191 121.531 120.400 -0.101 0.000 2.735 199 D HA -0.158 4.482 4.640 0.000 0.000 0.235 199 D C -0.479 175.783 176.300 -0.063 0.000 1.175 199 D CA 0.473 54.442 54.000 -0.052 0.000 0.683 199 D CB -0.613 40.179 40.800 -0.014 0.000 1.008 199 D HN 0.359 nan 8.370 nan 0.000 0.416 200 V N -1.079 118.784 119.914 -0.085 0.000 2.686 200 V HA 0.558 4.679 4.120 0.000 0.000 0.295 200 V C 0.365 176.422 176.094 -0.062 0.000 1.055 200 V CA -0.202 62.050 62.300 -0.081 0.000 1.050 200 V CB 1.759 33.522 31.823 -0.101 0.000 0.984 200 V HN 0.113 nan 8.190 nan 0.000 0.482 201 K N 4.681 125.049 120.400 -0.053 0.000 2.378 201 K HA 0.565 4.885 4.320 0.000 0.000 0.252 201 K C -0.668 175.909 176.600 -0.039 0.000 0.931 201 K CA -0.709 55.553 56.287 -0.041 0.000 0.794 201 K CB 2.756 35.238 32.500 -0.030 0.000 1.181 201 K HN 0.922 nan 8.250 nan 0.000 0.425 202 I N 1.733 122.285 120.570 -0.029 0.000 2.581 202 I HA 0.060 4.230 4.170 0.000 0.000 0.288 202 I C 0.179 176.293 176.117 -0.005 0.000 1.047 202 I CA -0.329 60.959 61.300 -0.021 0.000 1.374 202 I CB 0.654 38.648 38.000 -0.009 0.000 1.423 202 I HN 0.376 nan 8.210 nan 0.000 0.549 203 K N 5.528 125.930 120.400 0.004 0.000 2.524 203 K HA -0.111 4.210 4.320 0.000 0.000 0.279 203 K C 0.900 177.517 176.600 0.029 0.000 0.993 203 K CA 0.411 56.708 56.287 0.016 0.000 1.030 203 K CB 0.504 33.019 32.500 0.025 0.000 0.891 203 K HN 0.475 nan 8.250 nan 0.000 0.488 204 K N 2.157 122.574 120.400 0.028 0.000 2.113 204 K HA -0.175 4.145 4.320 0.000 0.000 0.208 204 K C 0.046 176.682 176.600 0.060 0.000 1.047 204 K CA 1.646 57.955 56.287 0.038 0.000 0.928 204 K CB 0.161 32.680 32.500 0.032 0.000 0.716 204 K HN 0.346 nan 8.250 nan 0.000 0.446 205 K N -0.916 119.521 120.400 0.060 0.000 2.535 205 K HA 0.302 4.622 4.320 0.000 0.000 0.251 205 K C -0.917 175.716 176.600 0.054 0.000 0.942 205 K CA -0.640 55.700 56.287 0.088 0.000 0.798 205 K CB 1.968 34.527 32.500 0.099 0.000 1.267 205 K HN 0.167 nan 8.250 nan 0.000 0.434 206 G N 1.547 110.387 108.800 0.067 0.000 2.642 206 G HA2 0.385 4.345 3.960 0.000 0.000 0.291 206 G HA3 0.385 4.345 3.960 0.000 0.000 0.291 206 G C -0.469 174.237 174.900 -0.322 0.000 1.345 206 G CA -0.473 44.608 45.100 -0.033 0.000 1.043 206 G HN 0.587 nan 8.290 nan 0.000 0.528 207 K N -0.868 119.261 120.400 -0.451 0.000 2.589 207 K HA 0.353 4.674 4.320 0.000 0.000 0.198 207 K C -0.642 175.618 176.600 -0.567 0.000 1.114 207 K CA 0.070 55.836 56.287 -0.867 0.000 1.070 207 K CB 0.715 32.945 32.500 -0.451 0.000 0.860 207 K HN 0.283 nan 8.250 nan 0.000 0.536 208 I N 1.139 121.597 120.570 -0.185 0.000 2.619 208 I HA 0.334 4.504 4.170 0.000 0.000 0.292 208 I C -0.999 175.351 176.117 0.389 0.000 1.100 208 I CA -1.448 59.911 61.300 0.098 0.000 1.043 208 I CB 1.604 39.612 38.000 0.014 0.000 1.239 208 I HN -0.024 nan 8.210 nan 0.000 0.420 209 Y N 2.900 123.377 120.300 0.294 0.000 2.524 209 Y HA 0.817 5.368 4.550 0.000 0.000 0.344 209 Y C -0.573 175.429 175.900 0.170 0.000 1.012 209 Y CA -1.300 56.942 58.100 0.237 0.000 1.068 209 Y CB 1.870 40.430 38.460 0.167 0.000 1.249 209 Y HN 0.417 nan 8.280 nan 0.000 0.468 210 S N 5.110 120.919 115.700 0.182 0.000 2.779 210 S HA 0.777 5.247 4.470 0.000 0.000 0.293 210 S C -1.400 173.229 174.600 0.048 0.000 1.150 210 S CA -0.638 57.657 58.200 0.158 0.000 1.057 210 S CB -0.075 63.365 63.200 0.400 0.000 1.021 210 S HN 1.065 nan 8.310 nan 0.000 0.485 211 L N 2.252 123.400 121.223 -0.124 0.000 2.775 211 L HA 0.703 5.043 4.340 0.000 0.000 0.263 211 L C -1.118 175.150 176.870 -1.005 0.000 1.017 211 L CA -1.139 53.375 54.840 -0.543 0.000 0.891 211 L CB 1.538 43.371 42.059 -0.376 0.000 1.482 211 L HN 0.452 nan 8.230 nan 0.000 0.410 212 N N 1.412 119.353 118.700 -1.264 0.000 2.466 212 N HA 0.091 4.832 4.740 0.000 0.000 0.263 212 N C 0.373 175.667 175.510 -0.361 0.000 1.178 212 N CA 0.287 52.759 53.050 -0.962 0.000 0.983 212 N CB 0.405 38.444 38.487 -0.747 0.000 1.331 212 N HN 0.762 nan 8.380 nan 0.000 0.500 213 E N 1.226 121.292 120.200 -0.223 0.000 2.478 213 E HA -0.040 4.310 4.350 0.000 0.000 0.198 213 E C 1.437 177.894 176.600 -0.238 0.000 1.046 213 E CA 0.151 56.537 56.400 -0.022 0.000 0.870 213 E CB 0.175 29.916 29.700 0.068 0.000 0.818 213 E HN 0.682 nan 8.360 nan 0.000 0.527 214 G N 0.435 108.997 108.800 -0.397 0.000 2.498 214 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 214 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 214 G C 0.644 175.295 174.900 -0.416 0.000 1.119 214 G CA 0.466 45.277 45.100 -0.482 0.000 0.766 214 G HN 0.223 nan 8.290 nan 0.000 0.552 215 Y N 0.219 120.323 120.300 -0.326 0.000 2.751 215 Y HA 0.579 5.129 4.550 0.001 0.000 0.289 215 Y C 2.032 177.350 175.900 -0.970 0.000 1.110 215 Y CA -1.265 56.581 58.100 -0.423 0.000 1.251 215 Y CB -0.370 37.959 38.460 -0.218 0.000 1.178 215 Y HN 0.177 nan 8.280 nan 0.000 0.540 216 A N 1.195 123.464 122.820 -0.919 0.000 1.917 216 A HA -0.288 4.032 4.320 0.000 0.000 0.219 216 A C 2.367 179.604 177.584 -0.577 0.000 1.182 216 A CA 2.219 53.588 52.037 -1.114 0.000 0.633 216 A CB -0.439 18.315 19.000 -0.410 0.000 0.819 216 A HN 0.561 nan 8.150 nan 0.000 0.448 217 K N -1.069 119.154 120.400 -0.295 0.000 2.360 217 K HA -0.161 4.160 4.320 0.000 0.000 0.201 217 K C 0.250 176.784 176.600 -0.109 0.000 1.046 217 K CA 1.737 57.939 56.287 -0.142 0.000 0.940 217 K CB -0.174 32.276 32.500 -0.083 0.000 0.748 217 K HN 0.359 nan 8.250 nan 0.000 0.465 218 D N -0.127 120.178 120.400 -0.158 0.000 2.379 218 D HA 0.064 4.704 4.640 0.000 0.000 0.208 218 D C -0.269 176.094 176.300 0.106 0.000 1.065 218 D CA -0.059 53.919 54.000 -0.036 0.000 0.848 218 D CB 0.068 40.847 40.800 -0.034 0.000 0.949 218 D HN 0.037 nan 8.370 nan 0.000 0.509 219 F N 2.215 122.174 119.950 0.016 0.000 2.608 219 F HA 0.021 4.548 4.527 0.000 0.000 0.380 219 F C 1.320 177.116 175.800 -0.008 0.000 1.083 219 F CA -1.171 56.834 58.000 0.008 0.000 1.266 219 F CB -0.193 38.809 39.000 0.003 0.000 1.076 219 F HN -0.190 nan 8.300 nan 0.000 0.574 220 D N 5.176 125.690 120.400 0.190 0.000 2.525 220 D HA -0.007 4.633 4.640 0.000 0.000 0.235 220 D C -1.667 174.618 176.300 -0.025 0.000 1.137 220 D CA -0.982 53.046 54.000 0.046 0.000 0.868 220 D CB 0.939 41.756 40.800 0.029 0.000 1.180 220 D HN 0.159 nan 8.370 nan 0.000 0.465 221 P HA -0.174 nan 4.420 nan 0.000 0.217 221 P C 0.738 177.742 177.300 -0.493 0.000 1.148 221 P CA 1.779 64.761 63.100 -0.197 0.000 0.828 221 P CB 0.074 31.694 31.700 -0.133 0.000 0.783 222 A N -0.873 121.551 122.820 -0.659 0.000 1.930 222 A HA -0.129 4.191 4.320 0.000 0.000 0.217 222 A C 2.301 179.771 177.584 -0.191 0.000 1.175 222 A CA 1.587 53.223 52.037 -0.668 0.000 0.627 222 A CB -1.553 17.102 19.000 -0.575 0.000 0.815 222 A HN 0.037 nan 8.150 nan 0.000 0.443 223 V N -0.197 119.690 119.914 -0.045 0.000 2.307 223 V HA -0.219 3.901 4.120 0.000 0.000 0.245 223 V C 2.751 178.820 176.094 -0.041 0.000 1.045 223 V CA 2.454 64.755 62.300 0.003 0.000 1.024 223 V CB -1.327 30.317 31.823 -0.298 0.000 0.651 223 V HN 0.601 nan 8.190 nan 0.000 0.449 224 T N -0.481 114.071 114.554 -0.003 0.000 2.665 224 T HA -0.290 4.061 4.350 0.000 0.000 0.268 224 T C 1.875 176.594 174.700 0.031 0.000 1.035 224 T CA 2.015 64.164 62.100 0.083 0.000 1.151 224 T CB -0.275 68.659 68.868 0.109 0.000 0.862 224 T HN 0.598 nan 8.240 nan 0.000 0.438 225 E N -0.430 119.769 120.200 -0.002 0.000 2.072 225 E HA -0.160 4.190 4.350 0.000 0.000 0.191 225 E C 2.044 178.658 176.600 0.024 0.000 0.985 225 E CA 0.856 57.270 56.400 0.023 0.000 0.801 225 E CB -0.181 29.559 29.700 0.066 0.000 0.750 225 E HN 0.623 nan 8.360 nan 0.000 0.452 226 Y N 1.088 121.350 120.300 -0.063 0.000 2.145 226 Y HA -0.229 4.321 4.550 0.001 0.000 0.286 226 Y C 1.991 177.800 175.900 -0.151 0.000 1.145 226 Y CA 1.496 59.563 58.100 -0.055 0.000 1.148 226 Y CB -0.102 38.416 38.460 0.096 0.000 0.981 226 Y HN 0.076 nan 8.280 nan 0.000 0.507 227 I N 0.551 121.006 120.570 -0.191 0.000 2.315 227 I HA -0.280 3.891 4.170 0.000 0.000 0.248 227 I C 2.438 178.366 176.117 -0.315 0.000 1.117 227 I CA 1.298 62.359 61.300 -0.399 0.000 1.404 227 I CB -1.510 36.348 38.000 -0.236 0.000 1.071 227 I HN 0.405 nan 8.210 nan 0.000 0.419 228 Q N 0.721 120.455 119.800 -0.110 0.000 2.077 228 Q HA -0.226 4.114 4.340 0.000 0.000 0.206 228 Q C 2.357 178.344 176.000 -0.022 0.000 0.989 228 Q CA 1.549 57.375 55.803 0.038 0.000 0.853 228 Q CB -0.028 28.732 28.738 0.037 0.000 0.907 228 Q HN 0.361 nan 8.270 nan 0.000 0.418 229 R N 0.655 121.053 120.500 -0.171 0.000 2.103 229 R HA -0.112 4.228 4.340 0.000 0.000 0.242 229 R C 2.038 178.131 176.300 -0.346 0.000 1.142 229 R CA 1.041 57.005 56.100 -0.227 0.000 0.960 229 R CB -0.519 29.610 30.300 -0.285 0.000 0.858 229 R HN 0.182 nan 8.270 nan 0.000 0.439 230 K N 0.937 120.985 120.400 -0.586 0.000 2.097 230 K HA -0.084 4.236 4.320 0.000 0.000 0.205 230 K C 1.956 178.347 176.600 -0.349 0.000 1.050 230 K CA 1.304 57.191 56.287 -0.666 0.000 0.938 230 K CB -0.015 31.896 32.500 -0.983 0.000 0.718 230 K HN 0.233 nan 8.250 nan 0.000 0.442 231 K N -0.637 119.562 120.400 -0.334 0.000 2.141 231 K HA 0.096 4.417 4.320 0.000 0.000 0.202 231 K C 0.272 176.501 176.600 -0.617 0.000 1.045 231 K CA 0.477 56.505 56.287 -0.432 0.000 0.971 231 K CB 0.211 32.411 32.500 -0.500 0.000 0.795 231 K HN -0.047 nan 8.250 nan 0.000 0.459 232 F N 2.244 122.142 119.950 -0.087 0.000 2.334 232 F HA 0.321 4.848 4.527 0.000 0.000 0.343 232 F C -2.458 173.300 175.800 -0.071 0.000 1.136 232 F CA -3.031 54.934 58.000 -0.059 0.000 1.237 232 F CB 0.452 39.423 39.000 -0.048 0.000 1.525 232 F HN -0.228 nan 8.300 nan 0.000 0.528 233 P HA 0.146 nan 4.420 nan 0.000 0.271 233 P C -1.841 175.479 177.300 0.033 0.000 1.216 233 P CA -1.037 62.066 63.100 0.005 0.000 0.771 233 P CB 0.648 32.347 31.700 -0.001 0.000 0.864 234 P HA -0.228 nan 4.420 nan 0.000 0.216 234 P C 0.481 177.794 177.300 0.022 0.000 1.167 234 P CA 1.771 64.882 63.100 0.018 0.000 0.914 234 P CB -0.201 31.504 31.700 0.008 0.000 0.793 235 D N -1.561 118.852 120.400 0.021 0.000 2.277 235 D HA -0.005 4.635 4.640 0.000 0.000 0.279 235 D C 0.618 176.933 176.300 0.025 0.000 1.197 235 D CA -0.025 53.988 54.000 0.022 0.000 1.037 235 D CB -0.846 39.968 40.800 0.023 0.000 1.128 235 D HN -0.148 nan 8.370 nan 0.000 0.531 236 N N -1.428 117.286 118.700 0.024 0.000 2.270 236 N HA 0.079 4.819 4.740 0.000 0.000 0.198 236 N C -0.538 174.986 175.510 0.024 0.000 1.117 236 N CA -0.116 52.947 53.050 0.022 0.000 0.845 236 N CB 0.001 38.498 38.487 0.018 0.000 0.980 236 N HN 0.402 nan 8.380 nan 0.000 0.486 237 S N -0.133 115.586 115.700 0.031 0.000 2.568 237 S HA 0.427 4.898 4.470 0.000 0.000 0.282 237 S C 0.584 175.208 174.600 0.040 0.000 1.338 237 S CA -0.966 57.259 58.200 0.041 0.000 1.045 237 S CB 1.159 64.397 63.200 0.064 0.000 0.873 237 S HN 0.267 nan 8.310 nan 0.000 0.516 238 A N 3.497 126.338 122.820 0.036 0.000 2.511 238 A HA 0.492 4.812 4.320 0.000 0.000 0.242 238 A C -1.975 175.650 177.584 0.068 0.000 1.069 238 A CA -1.159 50.894 52.037 0.027 0.000 0.763 238 A CB -0.993 18.009 19.000 0.004 0.000 1.001 238 A HN 0.729 nan 8.150 nan 0.000 0.498 239 P HA 0.135 nan 4.420 nan 0.000 0.270 239 P C -0.680 176.743 177.300 0.205 0.000 1.223 239 P CA 0.098 63.242 63.100 0.073 0.000 0.785 239 P CB 0.154 31.826 31.700 -0.046 0.000 0.923 240 Y N 0.325 120.627 120.300 0.003 0.000 2.411 240 Y HA 0.333 4.884 4.550 0.000 0.000 0.333 240 Y C 1.706 177.672 175.900 0.110 0.000 1.186 240 Y CA -0.062 58.091 58.100 0.089 0.000 1.381 240 Y CB -0.338 38.250 38.460 0.212 0.000 1.273 240 Y HN 0.387 nan 8.280 nan 0.000 0.546 241 G N 1.033 109.902 108.800 0.116 0.000 2.544 241 G HA2 0.449 4.409 3.960 0.000 0.000 0.242 241 G HA3 0.449 4.409 3.960 0.000 0.000 0.242 241 G C -0.804 174.047 174.900 -0.081 0.000 1.247 241 G CA -0.169 44.940 45.100 0.014 0.000 0.840 241 G HN 0.820 nan 8.290 nan 0.000 0.578 242 A N 2.100 124.792 122.820 -0.214 0.000 2.317 242 A HA 0.883 5.203 4.320 0.000 0.000 0.327 242 A C 0.041 177.470 177.584 -0.259 0.000 1.178 242 A CA -0.742 50.973 52.037 -0.536 0.000 0.817 242 A CB 1.197 19.924 19.000 -0.455 0.000 1.189 242 A HN 0.569 nan 8.150 nan 0.000 0.489 243 R N 0.503 120.872 120.500 -0.219 0.000 2.584 243 R HA 0.440 4.780 4.340 0.000 0.000 0.276 243 R C -2.294 174.066 176.300 0.101 0.000 1.046 243 R CA -0.496 55.582 56.100 -0.036 0.000 0.906 243 R CB 1.648 31.947 30.300 -0.002 0.000 1.215 243 R HN 0.792 nan 8.270 nan 0.000 0.449 244 Y N 1.745 122.028 120.300 -0.028 0.000 2.301 244 Y HA 0.147 4.697 4.550 0.000 0.000 0.334 244 Y C 0.347 176.271 175.900 0.040 0.000 1.158 244 Y CA -0.408 57.710 58.100 0.029 0.000 1.266 244 Y CB 0.857 39.319 38.460 0.002 0.000 1.153 244 Y HN 0.335 nan 8.280 nan 0.000 0.453 245 V N 3.501 123.285 119.914 -0.217 0.000 2.515 245 V HA -0.017 4.103 4.120 0.000 0.000 0.250 245 V C 1.784 177.701 176.094 -0.296 0.000 1.058 245 V CA 2.238 64.429 62.300 -0.181 0.000 1.064 245 V CB -0.823 30.925 31.823 -0.125 0.000 0.675 245 V HN 1.268 nan 8.190 nan 0.000 0.461 246 G N 0.006 108.387 108.800 -0.698 0.000 2.157 246 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 246 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 246 G C 0.331 175.112 174.900 -0.198 0.000 0.982 246 G CA 0.333 45.106 45.100 -0.545 0.000 0.650 246 G HN 0.752 nan 8.290 nan 0.000 0.527 247 S N -0.275 115.306 115.700 -0.199 0.000 2.659 247 S HA 0.623 5.093 4.470 0.000 0.000 0.312 247 S C 1.300 175.812 174.600 -0.147 0.000 1.114 247 S CA 0.361 58.502 58.200 -0.098 0.000 1.063 247 S CB 1.028 64.186 63.200 -0.070 0.000 0.996 247 S HN 0.401 nan 8.310 nan 0.000 0.478 248 M N 4.809 124.343 119.600 -0.111 0.000 2.108 248 M HA -0.091 4.389 4.480 0.000 0.000 0.261 248 M C 1.331 177.396 176.300 -0.392 0.000 1.066 248 M CA 2.129 57.286 55.300 -0.238 0.000 1.107 248 M CB -0.367 32.158 32.600 -0.126 0.000 1.356 248 M HN 0.679 nan 8.290 nan 0.000 0.406 249 V N 0.830 120.549 119.914 -0.326 0.000 2.324 249 V HA -0.308 3.812 4.120 0.000 0.000 0.250 249 V C 2.650 178.494 176.094 -0.417 0.000 1.060 249 V CA 2.112 64.123 62.300 -0.481 0.000 1.042 249 V CB -1.520 30.090 31.823 -0.354 0.000 0.650 249 V HN 0.665 nan 8.190 nan 0.000 0.450 250 A N -0.520 122.150 122.820 -0.249 0.000 1.898 250 A HA -0.207 4.113 4.320 0.000 0.000 0.216 250 A C 2.056 179.559 177.584 -0.134 0.000 1.181 250 A CA 1.807 53.761 52.037 -0.139 0.000 0.620 250 A CB -0.531 18.413 19.000 -0.093 0.000 0.819 250 A HN 0.541 nan 8.150 nan 0.000 0.442 251 D N -0.199 120.066 120.400 -0.224 0.000 2.097 251 D HA -0.092 4.548 4.640 0.000 0.000 0.197 251 D C 2.124 178.255 176.300 -0.283 0.000 0.984 251 D CA 1.507 55.387 54.000 -0.200 0.000 0.826 251 D CB -0.367 40.319 40.800 -0.191 0.000 0.973 251 D HN 0.194 nan 8.370 nan 0.000 0.460 252 V N 0.716 120.321 119.914 -0.515 0.000 2.407 252 V HA -0.243 3.877 4.120 0.000 0.000 0.248 252 V C 2.320 178.287 176.094 -0.212 0.000 1.055 252 V CA 1.706 63.751 62.300 -0.426 0.000 1.049 252 V CB -0.562 30.942 31.823 -0.531 0.000 0.662 252 V HN 0.236 nan 8.190 nan 0.000 0.455 253 H N 0.435 119.322 119.070 -0.305 0.000 2.357 253 H HA -0.102 4.454 4.556 0.000 0.000 0.301 253 H C 2.464 177.748 175.328 -0.074 0.000 1.082 253 H CA 2.025 58.004 56.048 -0.116 0.000 1.342 253 H CB -0.112 29.607 29.762 -0.072 0.000 1.389 253 H HN 0.202 nan 8.280 nan 0.000 0.511 254 R N -0.346 120.094 120.500 -0.099 0.000 2.091 254 R HA -0.142 4.198 4.340 0.000 0.000 0.238 254 R C 1.778 178.039 176.300 -0.065 0.000 1.136 254 R CA 1.992 58.043 56.100 -0.081 0.000 0.959 254 R CB -0.364 29.981 30.300 0.074 0.000 0.856 254 R HN 0.398 nan 8.270 nan 0.000 0.437 255 T N 1.831 116.363 114.554 -0.038 0.000 2.684 255 T HA -0.180 4.170 4.350 0.000 0.000 0.267 255 T C 1.722 176.400 174.700 -0.037 0.000 1.036 255 T CA 1.356 63.462 62.100 0.011 0.000 1.148 255 T CB -0.294 68.594 68.868 0.034 0.000 0.863 255 T HN 0.193 nan 8.240 nan 0.000 0.436 256 L N 1.092 122.254 121.223 -0.102 0.000 2.042 256 L HA -0.065 4.275 4.340 0.000 0.000 0.210 256 L C 2.322 179.078 176.870 -0.190 0.000 1.076 256 L CA 1.590 56.359 54.840 -0.119 0.000 0.749 256 L CB -0.474 41.527 42.059 -0.097 0.000 0.893 256 L HN 0.091 nan 8.230 nan 0.000 0.432 257 V N -1.897 117.818 119.914 -0.332 0.000 2.500 257 V HA -0.162 3.958 4.120 0.000 0.000 0.243 257 V C 1.761 177.644 176.094 -0.350 0.000 1.039 257 V CA 1.261 63.300 62.300 -0.434 0.000 1.053 257 V CB -0.499 30.903 31.823 -0.702 0.000 0.695 257 V HN 0.403 nan 8.190 nan 0.000 0.463 258 Y N 0.259 120.501 120.300 -0.096 0.000 2.481 258 Y HA 0.545 5.095 4.550 0.000 0.000 0.258 258 Y C 1.434 177.304 175.900 -0.051 0.000 1.103 258 Y CA 0.099 58.159 58.100 -0.067 0.000 1.287 258 Y CB 0.028 38.452 38.460 -0.061 0.000 1.108 258 Y HN 0.318 nan 8.280 nan 0.000 0.529 259 G N -0.314 108.542 108.800 0.094 0.000 2.760 259 G HA2 0.307 4.267 3.960 0.000 0.000 0.246 259 G HA3 0.307 4.267 3.960 0.000 0.000 0.246 259 G C 0.268 175.228 174.900 0.101 0.000 1.359 259 G CA -0.310 44.834 45.100 0.074 0.000 0.861 259 G HN 1.169 nan 8.290 nan 0.000 0.541 260 G N -1.283 107.589 108.800 0.120 0.000 2.418 260 G HA2 0.417 4.378 3.960 0.000 0.000 0.206 260 G HA3 0.417 4.378 3.960 0.000 0.000 0.206 260 G C -0.365 174.669 174.900 0.224 0.000 1.202 260 G CA 0.334 45.551 45.100 0.195 0.000 1.061 260 G HN 2.392 nan 8.290 nan 0.000 0.563 261 I N -0.632 120.103 120.570 0.275 0.000 2.752 261 I HA 0.764 4.934 4.170 0.000 0.000 0.295 261 I C -1.607 174.679 176.117 0.282 0.000 1.219 261 I CA -1.232 60.218 61.300 0.249 0.000 1.030 261 I CB 1.847 40.006 38.000 0.265 0.000 1.259 261 I HN 0.919 nan 8.210 nan 0.000 0.423 262 F N 7.990 127.976 119.950 0.060 0.000 2.540 262 F HA 0.790 5.317 4.527 0.000 0.000 0.317 262 F C -2.032 173.762 175.800 -0.009 0.000 1.104 262 F CA -0.632 57.405 58.000 0.062 0.000 0.913 262 F CB 1.556 40.595 39.000 0.064 0.000 1.170 262 F HN 0.214 nan 8.300 nan 0.000 0.450 263 L N 6.849 127.620 121.223 -0.752 0.000 2.410 263 L HA 0.384 4.724 4.340 0.000 0.000 0.270 263 L C -1.592 174.820 176.870 -0.764 0.000 0.983 263 L CA -0.694 53.754 54.840 -0.653 0.000 0.822 263 L CB 1.722 43.464 42.059 -0.528 0.000 1.285 263 L HN 0.589 nan 8.230 nan 0.000 0.409 264 Y N 4.532 124.518 120.300 -0.524 0.000 2.662 264 Y HA 0.492 5.042 4.550 0.001 0.000 0.358 264 Y C -2.518 173.305 175.900 -0.127 0.000 1.041 264 Y CA -2.416 55.531 58.100 -0.255 0.000 1.184 264 Y CB 0.804 39.214 38.460 -0.082 0.000 1.114 264 Y HN 0.410 nan 8.280 nan 0.000 0.650 265 P HA 0.406 nan 4.420 nan 0.000 0.282 265 P C -0.777 176.599 177.300 0.127 0.000 1.287 265 P CA -0.480 62.627 63.100 0.012 0.000 0.792 265 P CB 1.249 32.883 31.700 -0.110 0.000 1.163 266 A N 0.696 123.591 122.820 0.125 0.000 2.327 266 A HA 0.487 4.807 4.320 0.000 0.000 0.283 266 A C 0.436 178.105 177.584 0.142 0.000 1.127 266 A CA -0.376 51.743 52.037 0.136 0.000 0.810 266 A CB -0.535 18.542 19.000 0.128 0.000 1.066 266 A HN 0.734 nan 8.150 nan 0.000 0.492 267 N N 0.955 119.735 118.700 0.132 0.000 3.254 267 N HA 0.438 5.179 4.740 0.000 0.000 0.344 267 N C 0.347 175.904 175.510 0.079 0.000 1.417 267 N CA -0.747 52.377 53.050 0.123 0.000 0.646 267 N CB 0.630 39.202 38.487 0.140 0.000 1.493 267 N HN 0.441 nan 8.380 nan 0.000 0.547 268 K N -0.893 119.541 120.400 0.057 0.000 2.391 268 K HA 0.259 4.579 4.320 0.000 0.000 0.197 268 K C 0.898 177.512 176.600 0.023 0.000 1.087 268 K CA 0.061 56.369 56.287 0.035 0.000 1.012 268 K CB 0.449 32.963 32.500 0.024 0.000 0.925 268 K HN 0.277 nan 8.250 nan 0.000 0.547 269 K N 0.242 120.653 120.400 0.018 0.000 2.323 269 K HA 0.129 4.449 4.320 0.000 0.000 0.197 269 K C 0.231 176.838 176.600 0.012 0.000 1.043 269 K CA 0.527 56.814 56.287 0.000 0.000 0.997 269 K CB 0.748 33.229 32.500 -0.031 0.000 0.807 269 K HN -0.185 nan 8.250 nan 0.000 0.497 270 S N 1.776 117.499 115.700 0.038 0.000 2.216 270 S HA 0.179 4.649 4.470 0.000 0.000 0.156 270 S C -2.182 172.459 174.600 0.068 0.000 1.665 270 S CA -0.891 57.341 58.200 0.053 0.000 1.262 270 S CB 1.487 64.733 63.200 0.076 0.000 1.207 270 S HN 0.036 nan 8.310 nan 0.000 0.427 271 P HA 0.041 nan 4.420 nan 0.000 0.233 271 P C 0.051 177.389 177.300 0.064 0.000 1.167 271 P CA 0.770 63.907 63.100 0.061 0.000 0.770 271 P CB -0.032 31.696 31.700 0.047 0.000 0.837 272 N N -0.629 118.104 118.700 0.055 0.000 2.291 272 N HA 0.342 5.082 4.740 0.000 0.000 0.244 272 N C 0.551 176.087 175.510 0.043 0.000 1.216 272 N CA 0.308 53.385 53.050 0.045 0.000 0.879 272 N CB 0.815 39.319 38.487 0.029 0.000 1.167 272 N HN 0.050 nan 8.380 nan 0.000 0.515 273 G N 1.138 109.981 108.800 0.072 0.000 2.796 273 G HA2 -0.298 3.663 3.960 0.000 0.000 0.226 273 G HA3 -0.298 3.663 3.960 0.000 0.000 0.226 273 G C 0.155 175.075 174.900 0.033 0.000 1.381 273 G CA -0.278 44.875 45.100 0.089 0.000 0.867 273 G HN 0.233 nan 8.290 nan 0.000 0.552 274 K N -0.897 119.468 120.400 -0.058 0.000 2.399 274 K HA 0.276 4.596 4.320 0.000 0.000 0.196 274 K C 1.196 177.651 176.600 -0.242 0.000 1.117 274 K CA -0.127 56.073 56.287 -0.145 0.000 0.965 274 K CB 0.335 32.759 32.500 -0.127 0.000 0.983 274 K HN 0.394 nan 8.250 nan 0.000 0.531 275 L N 3.360 124.371 121.223 -0.353 0.000 2.416 275 L HA 0.111 4.451 4.340 0.000 0.000 0.272 275 L C 0.338 177.114 176.870 -0.157 0.000 1.161 275 L CA -0.395 54.298 54.840 -0.245 0.000 0.845 275 L CB 0.286 42.226 42.059 -0.198 0.000 1.119 275 L HN 0.039 nan 8.230 nan 0.000 0.464 276 R N 2.565 122.955 120.500 -0.183 0.000 2.438 276 R HA 0.056 4.396 4.340 0.000 0.000 0.287 276 R C 0.782 176.888 176.300 -0.323 0.000 1.077 276 R CA -0.527 55.390 56.100 -0.305 0.000 1.034 276 R CB 0.700 30.636 30.300 -0.607 0.000 0.993 276 R HN 0.497 nan 8.270 nan 0.000 0.459 277 L N 3.007 124.079 121.223 -0.252 0.000 2.005 277 L HA -0.139 4.201 4.340 0.000 0.000 0.207 277 L C 1.777 178.545 176.870 -0.170 0.000 1.072 277 L CA 1.687 56.432 54.840 -0.159 0.000 0.744 277 L CB -0.574 41.430 42.059 -0.092 0.000 0.895 277 L HN 0.543 nan 8.230 nan 0.000 0.433 278 L N -0.997 120.072 121.223 -0.257 0.000 2.017 278 L HA -0.196 4.144 4.340 0.000 0.000 0.208 278 L C 1.799 178.678 176.870 0.016 0.000 1.073 278 L CA 1.992 56.786 54.840 -0.078 0.000 0.745 278 L CB -0.828 41.228 42.059 -0.004 0.000 0.894 278 L HN 0.616 nan 8.230 nan 0.000 0.432 279 Y N -4.220 116.113 120.300 0.054 0.000 2.612 279 Y HA 0.471 5.021 4.550 0.000 0.000 0.250 279 Y C 1.283 177.210 175.900 0.044 0.000 1.175 279 Y CA -0.558 57.578 58.100 0.059 0.000 1.205 279 Y CB -0.483 38.007 38.460 0.049 0.000 1.201 279 Y HN 0.124 nan 8.280 nan 0.000 0.532 280 E N -0.395 119.773 120.200 -0.053 0.000 3.249 280 E HA 0.059 4.410 4.350 0.000 0.000 0.184 280 E C 1.383 177.970 176.600 -0.022 0.000 1.163 280 E CA 0.716 57.108 56.400 -0.012 0.000 1.353 280 E CB -0.311 29.366 29.700 -0.037 0.000 1.466 280 E HN 0.305 nan 8.360 nan 0.000 0.502 281 C N 1.726 121.000 119.300 -0.043 0.000 2.436 281 C HA -0.068 4.392 4.460 0.000 0.000 0.277 281 C C 2.484 177.485 174.990 0.018 0.000 1.241 281 C CA 1.123 60.139 59.018 -0.002 0.000 1.721 281 C CB -1.321 26.412 27.740 -0.012 0.000 2.043 281 C HN 0.467 nan 8.230 nan 0.000 0.472 282 N N 1.107 119.817 118.700 0.016 0.000 2.043 282 N HA -0.126 4.614 4.740 0.000 0.000 0.193 282 N C -1.024 174.516 175.510 0.050 0.000 1.037 282 N CA 1.580 54.663 53.050 0.055 0.000 0.851 282 N CB -0.818 37.725 38.487 0.094 0.000 1.027 282 N HN 0.421 nan 8.380 nan 0.000 0.422 283 P HA -0.124 nan 4.420 nan 0.000 0.215 283 P C 1.091 178.411 177.300 0.033 0.000 1.153 283 P CA 1.199 64.275 63.100 -0.040 0.000 0.853 283 P CB 0.111 31.753 31.700 -0.097 0.000 0.788 284 M N -1.237 118.382 119.600 0.031 0.000 2.254 284 M HA -0.004 4.476 4.480 0.000 0.000 0.265 284 M C 2.065 178.399 176.300 0.057 0.000 1.066 284 M CA 1.461 56.783 55.300 0.037 0.000 1.123 284 M CB -1.880 30.703 32.600 -0.029 0.000 1.388 284 M HN -0.105 nan 8.290 nan 0.000 0.425 285 A N -0.989 121.872 122.820 0.067 0.000 1.897 285 A HA -0.190 4.130 4.320 0.000 0.000 0.215 285 A C 2.167 179.797 177.584 0.077 0.000 1.181 285 A CA 1.057 53.133 52.037 0.066 0.000 0.620 285 A CB -1.051 17.988 19.000 0.066 0.000 0.821 285 A HN 0.457 nan 8.150 nan 0.000 0.443 286 Y N 0.665 120.955 120.300 -0.018 0.000 2.097 286 Y HA -0.246 4.304 4.550 0.001 0.000 0.282 286 Y C 2.439 178.322 175.900 -0.028 0.000 1.152 286 Y CA 2.243 60.326 58.100 -0.029 0.000 1.136 286 Y CB -0.270 38.152 38.460 -0.063 0.000 0.975 286 Y HN 0.087 nan 8.280 nan 0.000 0.498 287 V N 0.128 120.107 119.914 0.108 0.000 2.287 287 V HA -0.400 3.721 4.120 0.000 0.000 0.248 287 V C 2.426 178.506 176.094 -0.023 0.000 1.053 287 V CA 2.073 64.393 62.300 0.035 0.000 1.027 287 V CB -0.677 31.205 31.823 0.098 0.000 0.646 287 V HN 0.461 nan 8.190 nan 0.000 0.447 288 M N -0.513 119.088 119.600 0.001 0.000 2.065 288 M HA -0.182 4.298 4.480 0.000 0.000 0.259 288 M C 2.259 178.530 176.300 -0.048 0.000 1.069 288 M CA 1.796 57.090 55.300 -0.010 0.000 1.110 288 M CB -1.193 31.414 32.600 0.012 0.000 1.328 288 M HN 0.460 nan 8.290 nan 0.000 0.405 289 E N -0.122 120.030 120.200 -0.080 0.000 2.058 289 E HA -0.197 4.153 4.350 0.000 0.000 0.194 289 E C 1.963 178.471 176.600 -0.152 0.000 0.997 289 E CA 0.948 57.281 56.400 -0.112 0.000 0.801 289 E CB -0.144 29.480 29.700 -0.127 0.000 0.746 289 E HN 0.351 nan 8.360 nan 0.000 0.450 290 K N 0.386 120.640 120.400 -0.243 0.000 2.211 290 K HA -0.091 4.229 4.320 0.000 0.000 0.204 290 K C 1.768 178.301 176.600 -0.112 0.000 1.047 290 K CA 0.940 57.100 56.287 -0.213 0.000 0.935 290 K CB -0.258 32.071 32.500 -0.285 0.000 0.728 290 K HN 0.083 nan 8.250 nan 0.000 0.452 291 A N 0.089 122.857 122.820 -0.086 0.000 2.238 291 A HA 0.267 4.588 4.320 0.000 0.000 0.208 291 A C 1.298 178.856 177.584 -0.042 0.000 1.177 291 A CA 0.909 52.913 52.037 -0.056 0.000 0.804 291 A CB -0.282 18.692 19.000 -0.043 0.000 0.823 291 A HN 0.357 nan 8.150 nan 0.000 0.482 292 G N -1.887 106.886 108.800 -0.046 0.000 2.136 292 G HA2 -0.034 3.926 3.960 0.000 0.000 0.242 292 G HA3 -0.034 3.926 3.960 0.000 0.000 0.242 292 G C 0.663 175.555 174.900 -0.015 0.000 0.989 292 G CA 0.456 45.539 45.100 -0.029 0.000 0.682 292 G HN 1.310 nan 8.290 nan 0.000 0.522 293 G N -1.316 107.475 108.800 -0.016 0.000 2.568 293 G HA2 0.799 4.760 3.960 0.000 0.000 0.293 293 G HA3 0.799 4.760 3.960 0.000 0.000 0.293 293 G C -0.164 174.737 174.900 0.000 0.000 1.347 293 G CA -0.810 44.291 45.100 0.002 0.000 1.039 293 G HN 0.409 nan 8.290 nan 0.000 0.523 294 M N -0.674 118.934 119.600 0.013 0.000 2.572 294 M HA 0.620 5.100 4.480 0.000 0.000 0.299 294 M C -0.879 175.430 176.300 0.014 0.000 1.205 294 M CA -0.788 54.518 55.300 0.011 0.000 0.876 294 M CB 2.904 35.514 32.600 0.017 0.000 1.728 294 M HN 0.645 nan 8.290 nan 0.000 0.458 295 A N 1.329 124.155 122.820 0.010 0.000 2.442 295 A HA 0.702 5.023 4.320 0.000 0.000 0.284 295 A C -0.971 176.613 177.584 -0.000 0.000 1.058 295 A CA -0.546 51.498 52.037 0.012 0.000 0.738 295 A CB 1.655 20.672 19.000 0.029 0.000 1.242 295 A HN 0.709 nan 8.150 nan 0.000 0.421 296 T N 0.228 114.770 114.554 -0.020 0.000 2.924 296 T HA 0.567 4.918 4.350 0.000 0.000 0.291 296 T C 1.283 175.954 174.700 -0.048 0.000 1.045 296 T CA 0.467 62.546 62.100 -0.034 0.000 1.015 296 T CB 1.380 70.226 68.868 -0.036 0.000 1.103 296 T HN 1.162 nan 8.240 nan 0.000 0.496 297 T N -0.201 114.321 114.554 -0.054 0.000 3.100 297 T HA 0.386 4.736 4.350 0.000 0.000 0.253 297 T C 1.613 176.255 174.700 -0.096 0.000 1.118 297 T CA 1.023 63.093 62.100 -0.049 0.000 1.058 297 T CB -0.169 68.683 68.868 -0.027 0.000 0.953 297 T HN 1.364 nan 8.240 nan 0.000 0.515 298 G N 1.581 110.264 108.800 -0.196 0.000 2.399 298 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 298 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 298 G C 0.978 175.407 174.900 -0.785 0.000 1.096 298 G CA 0.306 45.033 45.100 -0.622 0.000 0.650 298 G HN 0.503 nan 8.290 nan 0.000 0.512 299 K N 1.146 121.324 120.400 -0.371 0.000 2.166 299 K HA 0.286 4.606 4.320 0.000 0.000 0.201 299 K C 0.971 177.510 176.600 -0.101 0.000 1.052 299 K CA 1.379 57.563 56.287 -0.171 0.000 0.969 299 K CB 0.104 32.583 32.500 -0.034 0.000 0.761 299 K HN 0.763 nan 8.250 nan 0.000 0.459 300 E N -1.114 119.036 120.200 -0.084 0.000 2.437 300 E HA 0.471 4.821 4.350 0.000 0.000 0.280 300 E C -1.606 174.975 176.600 -0.032 0.000 1.044 300 E CA -1.160 55.215 56.400 -0.042 0.000 0.826 300 E CB 1.051 30.741 29.700 -0.018 0.000 1.358 300 E HN -0.058 nan 8.360 nan 0.000 0.459 301 A N 1.336 124.148 122.820 -0.013 0.000 2.492 301 A HA 0.223 4.543 4.320 0.000 0.000 0.254 301 A C 1.201 178.791 177.584 0.009 0.000 1.091 301 A CA -0.278 51.759 52.037 -0.001 0.000 0.768 301 A CB 0.390 19.396 19.000 0.009 0.000 1.028 301 A HN 0.513 nan 8.150 nan 0.000 0.498 302 V N 3.416 123.337 119.914 0.012 0.000 2.317 302 V HA -0.301 3.819 4.120 0.000 0.000 0.251 302 V C 2.326 178.445 176.094 0.041 0.000 1.065 302 V CA 2.515 64.829 62.300 0.022 0.000 1.049 302 V CB -0.800 31.039 31.823 0.028 0.000 0.651 302 V HN 0.838 nan 8.190 nan 0.000 0.450 303 L N -0.386 120.871 121.223 0.056 0.000 2.456 303 L HA -0.109 4.231 4.340 0.000 0.000 0.224 303 L C 1.792 178.705 176.870 0.072 0.000 1.148 303 L CA 0.928 55.819 54.840 0.085 0.000 0.825 303 L CB -0.523 41.600 42.059 0.106 0.000 0.937 303 L HN 0.366 nan 8.230 nan 0.000 0.450 304 D N -0.684 119.743 120.400 0.046 0.000 2.354 304 D HA 0.047 4.687 4.640 0.000 0.000 0.209 304 D C 0.766 177.081 176.300 0.026 0.000 1.015 304 D CA 0.271 54.293 54.000 0.035 0.000 0.867 304 D CB 0.390 41.205 40.800 0.024 0.000 0.933 304 D HN -0.002 nan 8.370 nan 0.000 0.520 305 V N 2.535 122.463 119.914 0.023 0.000 2.540 305 V HA -0.052 4.068 4.120 0.000 0.000 0.297 305 V C 0.853 176.953 176.094 0.010 0.000 1.024 305 V CA 0.172 62.480 62.300 0.013 0.000 1.105 305 V CB 0.567 32.396 31.823 0.009 0.000 0.938 305 V HN 0.018 nan 8.190 nan 0.000 0.482 306 I N 8.301 128.872 120.570 0.002 0.000 2.301 306 I HA 0.277 4.448 4.170 0.000 0.000 0.292 306 I C -1.750 174.357 176.117 -0.018 0.000 1.046 306 I CA -1.682 59.612 61.300 -0.010 0.000 1.282 306 I CB 1.328 39.322 38.000 -0.009 0.000 1.409 306 I HN 0.484 nan 8.210 nan 0.000 0.484 307 P HA 0.111 nan 4.420 nan 0.000 0.271 307 P C 0.400 177.679 177.300 -0.034 0.000 1.218 307 P CA -0.096 62.983 63.100 -0.035 0.000 0.780 307 P CB 1.025 32.694 31.700 -0.052 0.000 0.901 308 T N -3.244 111.296 114.554 -0.023 0.000 2.959 308 T HA 0.150 4.500 4.350 0.000 0.000 0.254 308 T C 0.152 174.844 174.700 -0.013 0.000 1.003 308 T CA 0.028 62.117 62.100 -0.017 0.000 0.950 308 T CB 0.157 69.021 68.868 -0.007 0.000 1.090 308 T HN 0.376 nan 8.240 nan 0.000 0.503 309 D N 0.998 121.389 120.400 -0.014 0.000 2.787 309 D HA 0.311 4.952 4.640 0.000 0.000 0.246 309 D C 1.201 177.479 176.300 -0.036 0.000 1.150 309 D CA -0.789 53.208 54.000 -0.005 0.000 0.864 309 D CB 2.152 42.966 40.800 0.023 0.000 1.481 309 D HN 0.271 nan 8.370 nan 0.000 0.509 310 I N 0.975 121.498 120.570 -0.077 0.000 2.493 310 I HA -0.082 4.088 4.170 0.000 0.000 0.254 310 I C 0.802 176.786 176.117 -0.220 0.000 1.160 310 I CA 0.982 62.179 61.300 -0.172 0.000 1.445 310 I CB -0.106 37.743 38.000 -0.252 0.000 1.086 310 I HN 0.246 nan 8.210 nan 0.000 0.433 311 H N 2.391 121.501 119.070 0.066 0.000 2.487 311 H HA 0.245 4.802 4.556 0.000 0.000 0.290 311 H C 0.185 175.501 175.328 -0.020 0.000 1.081 311 H CA -0.284 55.802 56.048 0.065 0.000 1.116 311 H CB -0.118 29.698 29.762 0.089 0.000 1.560 311 H HN 0.629 nan 8.280 nan 0.000 0.548 312 Q N 1.057 120.872 119.800 0.026 0.000 2.352 312 Q HA 0.258 4.598 4.340 0.000 0.000 0.260 312 Q C -0.379 175.594 176.000 -0.045 0.000 0.976 312 Q CA -0.405 55.398 55.803 -0.001 0.000 0.881 312 Q CB 1.346 30.079 28.738 -0.009 0.000 1.235 312 Q HN 0.185 nan 8.270 nan 0.000 0.419 313 R N 0.990 121.473 120.500 -0.028 0.000 2.532 313 R HA 0.751 5.092 4.340 0.000 0.000 0.272 313 R C -0.907 175.372 176.300 -0.034 0.000 1.032 313 R CA -0.324 55.749 56.100 -0.046 0.000 1.089 313 R CB 1.442 31.726 30.300 -0.027 0.000 1.098 313 R HN 0.774 nan 8.270 nan 0.000 0.526 314 A N 2.266 125.063 122.820 -0.039 0.000 2.488 314 A HA 0.546 4.867 4.320 0.000 0.000 0.298 314 A C -2.714 174.872 177.584 0.003 0.000 1.044 314 A CA -1.833 50.196 52.037 -0.013 0.000 0.693 314 A CB 1.686 20.674 19.000 -0.019 0.000 1.272 314 A HN 0.398 nan 8.150 nan 0.000 0.402 315 P HA 0.391 nan 4.420 nan 0.000 0.275 315 P C -0.752 176.563 177.300 0.025 0.000 1.228 315 P CA -0.184 62.944 63.100 0.046 0.000 0.786 315 P CB 1.246 32.980 31.700 0.057 0.000 0.927 316 V N 4.663 124.596 119.914 0.031 0.000 2.623 316 V HA 0.529 4.649 4.120 0.000 0.000 0.304 316 V C -1.270 174.785 176.094 -0.065 0.000 1.054 316 V CA -0.648 61.667 62.300 0.025 0.000 0.882 316 V CB 1.437 33.332 31.823 0.119 0.000 1.002 316 V HN 0.253 nan 8.190 nan 0.000 0.424 317 I N 7.916 128.409 120.570 -0.129 0.000 2.439 317 I HA 0.669 4.840 4.170 0.000 0.000 0.285 317 I C -0.742 175.318 176.117 -0.096 0.000 1.021 317 I CA -0.279 60.865 61.300 -0.261 0.000 1.091 317 I CB 1.729 39.340 38.000 -0.648 0.000 1.242 317 I HN 0.604 nan 8.210 nan 0.000 0.439 318 L N 4.152 125.386 121.223 0.019 0.000 2.415 318 L HA 1.175 5.515 4.340 0.000 0.000 0.256 318 L C 0.004 176.931 176.870 0.094 0.000 1.010 318 L CA -0.293 54.588 54.840 0.068 0.000 0.826 318 L CB 1.707 43.832 42.059 0.110 0.000 1.405 318 L HN 0.736 nan 8.230 nan 0.000 0.410 319 G N -0.440 108.403 108.800 0.071 0.000 2.347 319 G HA2 0.168 4.128 3.960 0.000 0.000 0.224 319 G HA3 0.168 4.128 3.960 0.000 0.000 0.224 319 G C -1.162 173.780 174.900 0.069 0.000 1.318 319 G CA -0.364 44.786 45.100 0.083 0.000 1.016 319 G HN 0.788 nan 8.290 nan 0.000 0.469 320 S N 3.176 118.930 115.700 0.090 0.000 2.546 320 S HA 0.301 4.772 4.470 0.000 0.000 0.290 320 S C -0.715 173.934 174.600 0.082 0.000 1.290 320 S CA 0.200 58.449 58.200 0.083 0.000 1.069 320 S CB 1.587 64.850 63.200 0.107 0.000 0.846 320 S HN 0.500 nan 8.310 nan 0.000 0.495 321 P HA -0.133 nan 4.420 nan 0.000 0.216 321 P C 0.684 178.027 177.300 0.072 0.000 1.153 321 P CA 1.130 64.262 63.100 0.054 0.000 0.848 321 P CB 0.088 31.811 31.700 0.037 0.000 0.787 322 D N -0.111 120.339 120.400 0.083 0.000 2.149 322 D HA -0.148 4.493 4.640 0.000 0.000 0.198 322 D C 1.766 178.150 176.300 0.140 0.000 0.990 322 D CA 1.032 55.092 54.000 0.100 0.000 0.839 322 D CB -0.701 40.160 40.800 0.100 0.000 0.948 322 D HN 0.181 nan 8.370 nan 0.000 0.460 323 D N -0.088 120.415 120.400 0.171 0.000 2.097 323 D HA -0.081 4.559 4.640 0.000 0.000 0.197 323 D C 2.274 178.680 176.300 0.176 0.000 0.984 323 D CA 0.517 54.660 54.000 0.238 0.000 0.826 323 D CB 0.043 41.016 40.800 0.287 0.000 0.973 323 D HN 0.075 nan 8.370 nan 0.000 0.460 324 V N 1.339 121.316 119.914 0.106 0.000 2.358 324 V HA -0.181 3.939 4.120 0.000 0.000 0.246 324 V C 2.700 178.852 176.094 0.096 0.000 1.047 324 V CA 0.928 63.264 62.300 0.061 0.000 1.035 324 V CB -0.401 31.442 31.823 0.034 0.000 0.658 324 V HN 0.163 nan 8.190 nan 0.000 0.452 325 L N -0.013 121.261 121.223 0.085 0.000 2.012 325 L HA -0.240 4.101 4.340 0.000 0.000 0.210 325 L C 2.657 179.575 176.870 0.080 0.000 1.073 325 L CA 2.173 57.055 54.840 0.070 0.000 0.748 325 L CB -0.566 41.529 42.059 0.059 0.000 0.891 325 L HN 0.441 nan 8.230 nan 0.000 0.431 326 E N 0.024 120.298 120.200 0.123 0.000 2.097 326 E HA -0.315 4.035 4.350 0.000 0.000 0.196 326 E C 2.121 178.812 176.600 0.153 0.000 1.000 326 E CA 1.747 58.246 56.400 0.165 0.000 0.804 326 E CB -0.183 29.669 29.700 0.253 0.000 0.740 326 E HN 0.429 nan 8.360 nan 0.000 0.454 327 F N 0.779 120.653 119.950 -0.126 0.000 2.186 327 F HA -0.069 4.458 4.527 0.000 0.000 0.299 327 F C 1.811 177.532 175.800 -0.132 0.000 1.090 327 F CA 1.081 58.835 58.000 -0.410 0.000 1.307 327 F CB -0.088 38.412 39.000 -0.834 0.000 1.019 327 F HN -0.008 nan 8.300 nan 0.000 0.489 328 L N 0.246 121.401 121.223 -0.114 0.000 2.093 328 L HA -0.187 4.154 4.340 0.000 0.000 0.208 328 L C 2.470 179.282 176.870 -0.098 0.000 1.085 328 L CA 1.278 56.035 54.840 -0.138 0.000 0.755 328 L CB -0.635 41.416 42.059 -0.013 0.000 0.904 328 L HN 0.058 nan 8.230 nan 0.000 0.435 329 K N -0.379 119.991 120.400 -0.049 0.000 2.044 329 K HA -0.194 4.127 4.320 0.000 0.000 0.210 329 K C 1.976 178.558 176.600 -0.030 0.000 1.049 329 K CA 1.655 57.932 56.287 -0.017 0.000 0.927 329 K CB -0.210 32.299 32.500 0.016 0.000 0.713 329 K HN 0.117 nan 8.250 nan 0.000 0.443 330 V N 0.112 119.982 119.914 -0.074 0.000 2.358 330 V HA -0.248 3.872 4.120 0.000 0.000 0.246 330 V C 1.948 178.021 176.094 -0.034 0.000 1.047 330 V CA 1.618 63.898 62.300 -0.033 0.000 1.035 330 V CB -0.609 31.200 31.823 -0.024 0.000 0.658 330 V HN 0.298 nan 8.190 nan 0.000 0.452 331 Y N 1.101 121.134 120.300 -0.445 0.000 2.128 331 Y HA -0.262 4.289 4.550 0.000 0.000 0.284 331 Y C 2.703 178.538 175.900 -0.108 0.000 1.154 331 Y CA 2.208 60.090 58.100 -0.364 0.000 1.149 331 Y CB -0.030 38.116 38.460 -0.524 0.000 0.976 331 Y HN 0.280 nan 8.280 nan 0.000 0.505 332 E N 0.209 120.488 120.200 0.132 0.000 2.051 332 E HA -0.291 4.060 4.350 0.000 0.000 0.192 332 E C 2.210 178.810 176.600 0.000 0.000 0.991 332 E CA 1.383 57.838 56.400 0.091 0.000 0.799 332 E CB -0.252 29.482 29.700 0.057 0.000 0.748 332 E HN 0.429 nan 8.360 nan 0.000 0.449 333 K N 0.260 120.645 120.400 -0.026 0.000 2.107 333 K HA -0.243 4.077 4.320 0.000 0.000 0.211 333 K C 1.585 178.041 176.600 -0.241 0.000 1.049 333 K CA 1.924 58.130 56.287 -0.134 0.000 0.927 333 K CB -0.144 32.258 32.500 -0.163 0.000 0.714 333 K HN 0.215 nan 8.250 nan 0.000 0.452 334 H N -0.838 118.136 119.070 -0.160 0.000 2.539 334 H HA 0.194 4.750 4.556 0.000 0.000 0.269 334 H C -0.100 175.101 175.328 -0.211 0.000 0.980 334 H CA -0.014 55.920 56.048 -0.189 0.000 1.152 334 H CB 0.581 30.198 29.762 -0.242 0.000 1.407 334 H HN -0.037 nan 8.280 nan 0.000 0.564 335 S N 1.512 117.153 115.700 -0.098 0.000 2.457 335 S HA 0.486 4.957 4.470 0.000 0.000 0.294 335 S C 0.267 174.839 174.600 -0.046 0.000 1.201 335 S CA 0.226 58.369 58.200 -0.095 0.000 1.112 335 S CB -0.179 63.028 63.200 0.010 0.000 1.018 335 S HN 0.591 nan 8.310 nan 0.000 0.511 336 A N 0.000 122.792 122.820 -0.046 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 0.000 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486