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 3kbz_1_B DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM 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 YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL 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 0.000 176.318 176.300 0.031 0.000 2.045 9 D CA 0.000 54.014 54.000 0.023 0.000 0.868 9 D CB 0.000 40.815 40.800 0.026 0.000 0.688 10 V N 2.972 122.905 119.914 0.032 0.000 3.032 10 V HA 0.362 4.482 4.120 -0.000 0.000 0.307 10 V C -0.215 175.919 176.094 0.067 0.000 1.097 10 V CA 0.442 62.767 62.300 0.042 0.000 1.191 10 V CB 1.159 33.005 31.823 0.039 0.000 0.964 10 V HN 0.624 nan 8.190 nan 0.000 0.494 11 N N 1.831 120.586 118.700 0.091 0.000 2.264 11 N HA 0.567 5.306 4.740 -0.000 0.000 0.288 11 N C -0.836 174.793 175.510 0.199 0.000 1.094 11 N CA 0.009 53.148 53.050 0.150 0.000 0.817 11 N CB 2.497 41.094 38.487 0.184 0.000 1.604 11 N HN 0.933 nan 8.380 nan 0.000 0.473 12 T N -0.580 114.109 114.554 0.225 0.000 2.942 12 T HA 0.342 4.692 4.350 -0.000 0.000 0.289 12 T C 1.249 176.088 174.700 0.232 0.000 1.044 12 T CA -0.695 61.545 62.100 0.234 0.000 1.023 12 T CB 1.316 70.266 68.868 0.137 0.000 1.123 12 T HN 0.246 nan 8.240 nan 0.000 0.512 13 L N 1.341 122.586 121.223 0.038 0.000 2.042 13 L HA 0.003 4.343 4.340 -0.000 0.000 0.210 13 L C 2.519 179.315 176.870 -0.123 0.000 1.076 13 L CA 2.264 56.837 54.840 -0.445 0.000 0.749 13 L CB -1.461 40.208 42.059 -0.651 0.000 0.893 13 L HN 0.962 nan 8.230 nan 0.000 0.432 14 T N -0.346 114.194 114.554 -0.024 0.000 2.652 14 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 14 T C 1.977 176.699 174.700 0.036 0.000 1.039 14 T CA 1.822 63.921 62.100 -0.002 0.000 1.153 14 T CB -0.299 68.576 68.868 0.012 0.000 0.863 14 T HN 0.383 nan 8.240 nan 0.000 0.428 15 R N -0.201 120.348 120.500 0.080 0.000 2.073 15 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 15 R C 2.267 178.640 176.300 0.121 0.000 1.134 15 R CA 1.537 57.692 56.100 0.091 0.000 0.952 15 R CB -0.560 29.808 30.300 0.113 0.000 0.850 15 R HN 0.390 nan 8.270 nan 0.000 0.433 16 F N 0.803 120.780 119.950 0.044 0.000 2.069 16 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 16 F C 2.072 177.879 175.800 0.012 0.000 1.113 16 F CA 1.826 59.869 58.000 0.071 0.000 1.214 16 F CB -0.517 38.597 39.000 0.190 0.000 0.978 16 F HN -0.166 nan 8.300 nan 0.000 0.474 17 V N 0.378 120.378 119.914 0.143 0.000 2.287 17 V HA -0.357 3.763 4.120 -0.000 0.000 0.248 17 V C 2.358 178.409 176.094 -0.071 0.000 1.053 17 V CA 2.216 64.520 62.300 0.006 0.000 1.027 17 V CB -0.663 31.150 31.823 -0.016 0.000 0.646 17 V HN 0.510 nan 8.190 nan 0.000 0.447 18 M N 0.052 119.625 119.600 -0.045 0.000 2.159 18 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 18 M C 1.988 178.245 176.300 -0.072 0.000 1.063 18 M CA 1.944 57.215 55.300 -0.049 0.000 1.110 18 M CB -0.575 32.009 32.600 -0.026 0.000 1.374 18 M HN 0.433 nan 8.290 nan 0.000 0.411 19 E N -0.657 119.480 120.200 -0.104 0.000 2.046 19 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 19 E C 1.719 178.219 176.600 -0.167 0.000 0.982 19 E CA 1.084 57.409 56.400 -0.125 0.000 0.800 19 E CB 0.022 29.642 29.700 -0.133 0.000 0.756 19 E HN 0.438 nan 8.360 nan 0.000 0.449 20 E N -0.065 119.975 120.200 -0.266 0.000 2.110 20 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 20 E C 1.984 178.511 176.600 -0.121 0.000 0.988 20 E CA 1.076 57.335 56.400 -0.236 0.000 0.804 20 E CB -0.495 29.012 29.700 -0.322 0.000 0.745 20 E HN 0.428 nan 8.360 nan 0.000 0.458 21 G N 1.032 109.773 108.800 -0.098 0.000 2.408 21 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 21 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 21 G C 1.695 176.573 174.900 -0.038 0.000 1.150 21 G CA 0.357 45.426 45.100 -0.052 0.000 0.776 21 G HN 0.129 nan 8.290 nan 0.000 0.542 22 R N 0.701 121.173 120.500 -0.048 0.000 2.075 22 R HA 0.096 4.436 4.340 -0.000 0.000 0.232 22 R C 2.513 178.794 176.300 -0.031 0.000 1.126 22 R CA 0.943 57.022 56.100 -0.034 0.000 0.963 22 R CB -0.451 29.827 30.300 -0.037 0.000 0.858 22 R HN 0.336 nan 8.270 nan 0.000 0.435 23 K N -0.197 120.176 120.400 -0.045 0.000 2.148 23 K HA 0.029 4.349 4.320 -0.000 0.000 0.204 23 K C 1.839 178.426 176.600 -0.021 0.000 1.050 23 K CA 1.237 57.502 56.287 -0.036 0.000 0.942 23 K CB -0.060 32.409 32.500 -0.051 0.000 0.724 23 K HN 0.154 nan 8.250 nan 0.000 0.446 24 A N 1.220 124.029 122.820 -0.018 0.000 2.119 24 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 24 A C 0.354 177.943 177.584 0.008 0.000 1.153 24 A CA 0.411 52.449 52.037 0.000 0.000 0.692 24 A CB -0.325 18.681 19.000 0.010 0.000 0.799 24 A HN 0.344 nan 8.150 nan 0.000 0.458 25 R N -1.328 119.173 120.500 0.002 0.000 3.264 25 R HA -0.184 4.156 4.340 -0.000 0.000 0.251 25 R C 0.685 176.994 176.300 0.014 0.000 0.971 25 R CA 0.152 56.255 56.100 0.005 0.000 0.658 25 R CB -2.365 27.937 30.300 0.004 0.000 1.095 25 R HN 0.638 nan 8.270 nan 0.000 0.443 26 G N -0.380 108.433 108.800 0.022 0.000 2.940 26 G HA2 0.298 4.258 3.960 -0.000 0.000 0.164 26 G HA3 0.298 4.258 3.960 -0.000 0.000 0.164 26 G C 0.996 175.915 174.900 0.032 0.000 1.326 26 G CA 0.158 45.278 45.100 0.034 0.000 1.020 26 G HN 0.210 nan 8.290 nan 0.000 0.586 27 T N -3.631 110.950 114.554 0.045 0.000 3.081 27 T HA 0.355 4.705 4.350 -0.000 0.000 0.255 27 T C 1.766 176.493 174.700 0.045 0.000 1.113 27 T CA 1.150 63.275 62.100 0.041 0.000 1.082 27 T CB 0.231 69.126 68.868 0.044 0.000 0.939 27 T HN 2.131 nan 8.240 nan 0.000 0.506 28 G N 1.115 109.947 108.800 0.053 0.000 2.175 28 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 28 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 28 G C 0.637 175.573 174.900 0.059 0.000 0.982 28 G CA 0.417 45.540 45.100 0.039 0.000 0.641 28 G HN 0.533 nan 8.290 nan 0.000 0.527 29 E N -0.647 119.624 120.200 0.119 0.000 2.038 29 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 29 E C 2.480 179.163 176.600 0.139 0.000 1.000 29 E CA 1.413 57.919 56.400 0.177 0.000 0.803 29 E CB -0.131 29.739 29.700 0.284 0.000 0.750 29 E HN 0.431 nan 8.360 nan 0.000 0.448 30 L N 1.034 122.327 121.223 0.118 0.000 2.127 30 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 30 L C 2.130 178.917 176.870 -0.137 0.000 1.089 30 L CA 1.814 56.528 54.840 -0.210 0.000 0.757 30 L CB -0.644 41.231 42.059 -0.306 0.000 0.899 30 L HN 0.080 nan 8.230 nan 0.000 0.434 31 T N -0.814 113.705 114.554 -0.059 0.000 2.708 31 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 31 T C 1.780 176.439 174.700 -0.068 0.000 1.037 31 T CA 1.788 63.850 62.100 -0.062 0.000 1.146 31 T CB -0.172 68.673 68.868 -0.037 0.000 0.865 31 T HN 0.501 nan 8.240 nan 0.000 0.435 32 Q N 0.352 120.128 119.800 -0.040 0.000 2.119 32 Q HA 0.043 4.383 4.340 -0.000 0.000 0.201 32 Q C 2.388 178.354 176.000 -0.057 0.000 0.972 32 Q CA 0.896 56.675 55.803 -0.039 0.000 0.847 32 Q CB -0.330 28.404 28.738 -0.008 0.000 0.903 32 Q HN 0.450 nan 8.270 nan 0.000 0.433 33 L N 0.502 121.684 121.223 -0.069 0.000 2.027 33 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 33 L C 2.096 178.857 176.870 -0.181 0.000 1.074 33 L CA 1.071 55.846 54.840 -0.109 0.000 0.745 33 L CB -0.098 41.872 42.059 -0.147 0.000 0.898 33 L HN 0.234 nan 8.230 nan 0.000 0.433 34 L N -0.196 120.907 121.223 -0.200 0.000 2.083 34 L HA -0.243 4.096 4.340 -0.000 0.000 0.209 34 L C 2.177 178.920 176.870 -0.211 0.000 1.083 34 L CA 1.866 56.563 54.840 -0.239 0.000 0.752 34 L CB -0.774 41.167 42.059 -0.197 0.000 0.899 34 L HN 0.419 nan 8.230 nan 0.000 0.433 35 N N -0.744 117.868 118.700 -0.146 0.000 2.120 35 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 35 N C 1.918 177.361 175.510 -0.110 0.000 1.024 35 N CA 1.358 54.340 53.050 -0.113 0.000 0.852 35 N CB 0.020 38.459 38.487 -0.079 0.000 1.003 35 N HN 0.191 nan 8.380 nan 0.000 0.424 36 S N 0.903 116.533 115.700 -0.116 0.000 2.383 36 S HA -0.076 4.394 4.470 -0.000 0.000 0.227 36 S C 1.837 176.349 174.600 -0.147 0.000 1.026 36 S CA 0.566 58.702 58.200 -0.106 0.000 0.981 36 S CB -0.228 62.920 63.200 -0.086 0.000 0.818 36 S HN 0.213 nan 8.310 nan 0.000 0.472 37 L N 1.491 122.580 121.223 -0.223 0.000 2.056 37 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 37 L C 2.508 179.233 176.870 -0.241 0.000 1.078 37 L CA 1.457 56.110 54.840 -0.311 0.000 0.749 37 L CB -1.024 40.728 42.059 -0.513 0.000 0.901 37 L HN 0.490 nan 8.230 nan 0.000 0.433 38 C N -1.028 118.145 119.300 -0.212 0.000 2.413 38 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 38 C C 2.729 177.750 174.990 0.051 0.000 1.236 38 C CA 1.731 60.685 59.018 -0.107 0.000 1.735 38 C CB -1.089 26.590 27.740 -0.102 0.000 2.031 38 C HN 0.652 nan 8.230 nan 0.000 0.474 39 T N 0.817 115.369 114.554 -0.003 0.000 2.746 39 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 39 T C 2.104 176.809 174.700 0.008 0.000 1.039 39 T CA 1.790 63.897 62.100 0.010 0.000 1.142 39 T CB -0.550 68.305 68.868 -0.021 0.000 0.866 39 T HN 0.734 nan 8.240 nan 0.000 0.444 40 A N 0.852 123.653 122.820 -0.031 0.000 1.933 40 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 40 A C 2.561 180.160 177.584 0.025 0.000 1.175 40 A CA 1.297 53.313 52.037 -0.034 0.000 0.628 40 A CB -0.944 17.997 19.000 -0.098 0.000 0.814 40 A HN 0.366 nan 8.150 nan 0.000 0.444 41 V N 0.288 120.245 119.914 0.071 0.000 2.343 41 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 41 V C 2.417 178.668 176.094 0.262 0.000 1.051 41 V CA 2.327 64.758 62.300 0.218 0.000 1.036 41 V CB -0.674 31.291 31.823 0.237 0.000 0.654 41 V HN 0.557 nan 8.190 nan 0.000 0.451 42 K N 0.392 120.917 120.400 0.208 0.000 2.097 42 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 42 K C 2.285 178.900 176.600 0.026 0.000 1.049 42 K CA 1.457 57.797 56.287 0.089 0.000 0.933 42 K CB -0.384 32.123 32.500 0.011 0.000 0.717 42 K HN 0.481 nan 8.250 nan 0.000 0.442 43 A N 1.473 124.303 122.820 0.017 0.000 1.930 43 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 43 A C 2.105 179.661 177.584 -0.047 0.000 1.175 43 A CA 1.068 53.094 52.037 -0.017 0.000 0.627 43 A CB -0.467 18.523 19.000 -0.017 0.000 0.815 43 A HN 0.146 nan 8.150 nan 0.000 0.443 44 I N -0.941 119.600 120.570 -0.048 0.000 2.252 44 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 44 I C 2.823 178.744 176.117 -0.326 0.000 1.102 44 I CA 1.429 62.638 61.300 -0.152 0.000 1.385 44 I CB -0.289 37.647 38.000 -0.106 0.000 1.064 44 I HN 0.389 nan 8.210 nan 0.000 0.414 45 S N -0.011 115.528 115.700 -0.268 0.000 2.359 45 S HA -0.250 4.220 4.470 -0.000 0.000 0.224 45 S C 2.296 176.808 174.600 -0.146 0.000 1.035 45 S CA 2.129 60.177 58.200 -0.254 0.000 1.018 45 S CB -0.320 62.941 63.200 0.103 0.000 0.876 45 S HN 0.458 nan 8.310 nan 0.000 0.448 46 S N 0.536 116.184 115.700 -0.087 0.000 2.370 46 S HA -0.054 4.416 4.470 -0.000 0.000 0.226 46 S C 2.018 176.577 174.600 -0.069 0.000 1.033 46 S CA 1.509 59.672 58.200 -0.062 0.000 1.011 46 S CB -0.673 62.501 63.200 -0.045 0.000 0.852 46 S HN 0.668 nan 8.310 nan 0.000 0.457 47 A N 0.441 123.208 122.820 -0.089 0.000 1.929 47 A HA 0.076 4.395 4.320 -0.000 0.000 0.216 47 A C 2.297 179.828 177.584 -0.089 0.000 1.176 47 A CA 1.432 53.425 52.037 -0.073 0.000 0.628 47 A CB -0.776 18.183 19.000 -0.069 0.000 0.816 47 A HN 0.447 nan 8.150 nan 0.000 0.444 48 V N -0.140 119.678 119.914 -0.160 0.000 2.427 48 V HA -0.177 3.943 4.120 -0.000 0.000 0.248 48 V C 2.365 178.412 176.094 -0.078 0.000 1.051 48 V CA 1.978 64.186 62.300 -0.152 0.000 1.048 48 V CB -0.729 30.911 31.823 -0.305 0.000 0.666 48 V HN 0.422 nan 8.190 nan 0.000 0.456 49 R N 0.260 120.719 120.500 -0.068 0.000 2.346 49 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 49 R C 0.680 176.966 176.300 -0.024 0.000 1.015 49 R CA 0.036 56.118 56.100 -0.030 0.000 1.058 49 R CB -0.414 29.873 30.300 -0.020 0.000 0.921 49 R HN 0.275 nan 8.270 nan 0.000 0.475 50 K N -1.566 118.818 120.400 -0.026 0.000 3.167 50 K HA -0.173 4.147 4.320 -0.000 0.000 0.272 50 K C -0.490 176.109 176.600 -0.001 0.000 1.137 50 K CA 0.906 57.186 56.287 -0.010 0.000 0.800 50 K CB -2.519 29.973 32.500 -0.013 0.000 1.253 50 K HN 0.350 nan 8.250 nan 0.000 0.497 51 A N 0.147 122.965 122.820 -0.003 0.000 2.520 51 A HA 0.446 4.766 4.320 -0.000 0.000 0.245 51 A C 1.616 179.225 177.584 0.042 0.000 1.072 51 A CA 1.244 53.288 52.037 0.011 0.000 0.761 51 A CB 0.035 19.036 19.000 0.001 0.000 1.004 51 A HN 1.244 nan 8.150 nan 0.000 0.499 52 G N 1.733 110.577 108.800 0.074 0.000 2.162 52 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 52 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 52 G C 0.855 175.848 174.900 0.156 0.000 0.976 52 G CA 0.511 45.709 45.100 0.164 0.000 0.655 52 G HN 1.223 nan 8.290 nan 0.000 0.533 53 I N 0.343 120.965 120.570 0.087 0.000 2.530 53 I HA -0.006 4.164 4.170 -0.000 0.000 0.257 53 I C 2.748 178.943 176.117 0.129 0.000 1.179 53 I CA 1.864 63.228 61.300 0.107 0.000 1.440 53 I CB -0.197 37.823 38.000 0.033 0.000 1.087 53 I HN 0.385 nan 8.210 nan 0.000 0.440 54 A N 0.063 122.901 122.820 0.029 0.000 1.940 54 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 54 A C 2.088 179.647 177.584 -0.041 0.000 1.176 54 A CA 1.590 53.602 52.037 -0.043 0.000 0.631 54 A CB -0.915 17.994 19.000 -0.152 0.000 0.814 54 A HN 0.565 nan 8.150 nan 0.000 0.446 55 H N -1.080 118.038 119.070 0.080 0.000 2.423 55 H HA -0.003 4.553 4.556 -0.000 0.000 0.297 55 H C 1.907 177.279 175.328 0.073 0.000 1.075 55 H CA 1.098 57.184 56.048 0.062 0.000 1.342 55 H CB -0.129 29.655 29.762 0.036 0.000 1.395 55 H HN 0.271 nan 8.280 nan 0.000 0.530 56 L N 0.282 121.637 121.223 0.219 0.000 2.201 56 L HA -0.169 4.170 4.340 -0.000 0.000 0.212 56 L C 0.776 177.656 176.870 0.016 0.000 1.105 56 L CA 1.432 56.349 54.840 0.129 0.000 0.775 56 L CB -0.577 41.592 42.059 0.184 0.000 0.913 56 L HN 0.248 nan 8.230 nan 0.000 0.440 57 Y N -0.580 119.722 120.300 0.004 0.000 2.571 57 Y HA 0.342 4.892 4.550 -0.000 0.000 0.275 57 Y C 1.553 177.443 175.900 -0.016 0.000 1.179 57 Y CA 0.168 58.263 58.100 -0.008 0.000 1.242 57 Y CB 0.004 38.454 38.460 -0.016 0.000 1.126 57 Y HN 0.265 nan 8.280 nan 0.000 0.524 58 G N 0.555 109.401 108.800 0.076 0.000 2.137 58 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.237 58 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.237 58 G C 1.171 176.083 174.900 0.019 0.000 1.002 58 G CA 0.473 45.597 45.100 0.040 0.000 0.702 58 G HN 0.551 nan 8.290 nan 0.000 0.515 59 I N -0.189 120.369 120.570 -0.021 0.000 2.335 59 I HA 0.063 4.233 4.170 -0.000 0.000 0.251 59 I C 2.305 178.397 176.117 -0.042 0.000 1.129 59 I CA 2.093 63.351 61.300 -0.071 0.000 1.402 59 I CB 0.024 37.905 38.000 -0.198 0.000 1.069 59 I HN 0.435 nan 8.210 nan 0.000 0.424 60 A N 0.438 123.258 122.820 -0.001 0.000 2.460 60 A HA 0.534 4.854 4.320 -0.000 0.000 0.258 60 A C 0.828 178.437 177.584 0.043 0.000 1.300 60 A CA 0.375 52.441 52.037 0.048 0.000 0.913 60 A CB -0.587 18.494 19.000 0.136 0.000 1.031 60 A HN 0.622 nan 8.150 nan 0.000 0.512 72 K N 0.608 121.012 120.400 0.008 0.000 2.469 72 K HA -0.003 4.317 4.320 -0.000 0.000 0.274 72 K C 0.984 177.590 176.600 0.010 0.000 0.983 72 K CA -0.258 56.035 56.287 0.011 0.000 0.974 72 K CB 0.407 32.913 32.500 0.011 0.000 0.913 72 K HN 0.538 nan 8.250 nan 0.000 0.493 73 L N 3.511 124.740 121.223 0.009 0.000 2.042 73 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 73 L C 1.693 178.568 176.870 0.009 0.000 1.076 73 L CA 2.092 56.933 54.840 0.002 0.000 0.749 73 L CB -0.564 41.493 42.059 -0.004 0.000 0.893 73 L HN 0.870 nan 8.230 nan 0.000 0.432 74 D N -1.639 118.772 120.400 0.018 0.000 2.144 74 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 74 D C 2.033 178.352 176.300 0.033 0.000 0.978 74 D CA 1.516 55.533 54.000 0.030 0.000 0.833 74 D CB -0.939 39.877 40.800 0.027 0.000 0.961 74 D HN 0.259 nan 8.370 nan 0.000 0.470 75 V N 0.491 120.419 119.914 0.023 0.000 2.358 75 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 75 V C 2.554 178.665 176.094 0.028 0.000 1.047 75 V CA 1.312 63.626 62.300 0.024 0.000 1.035 75 V CB -0.642 31.190 31.823 0.015 0.000 0.658 75 V HN 0.165 nan 8.190 nan 0.000 0.452 76 L N 0.280 121.515 121.223 0.019 0.000 2.017 76 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 76 L C 2.510 179.391 176.870 0.018 0.000 1.073 76 L CA 2.231 57.078 54.840 0.013 0.000 0.745 76 L CB -0.750 41.309 42.059 0.000 0.000 0.894 76 L HN 0.278 nan 8.230 nan 0.000 0.432 77 S N -0.079 115.635 115.700 0.023 0.000 2.370 77 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 77 S C 1.831 176.476 174.600 0.075 0.000 1.033 77 S CA 1.590 59.812 58.200 0.037 0.000 1.011 77 S CB -0.713 62.519 63.200 0.053 0.000 0.852 77 S HN 0.630 nan 8.310 nan 0.000 0.457 78 N N 1.483 120.246 118.700 0.105 0.000 2.120 78 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 78 N C 1.198 176.785 175.510 0.128 0.000 1.024 78 N CA 1.526 54.681 53.050 0.175 0.000 0.852 78 N CB -0.251 38.315 38.487 0.132 0.000 1.003 78 N HN 0.238 nan 8.380 nan 0.000 0.424 79 D N 0.108 120.551 120.400 0.071 0.000 2.117 79 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 79 D C 2.050 178.364 176.300 0.023 0.000 0.987 79 D CA 0.694 54.723 54.000 0.047 0.000 0.829 79 D CB -0.297 40.521 40.800 0.030 0.000 0.961 79 D HN 0.326 nan 8.370 nan 0.000 0.460 80 L N 0.588 121.815 121.223 0.007 0.000 1.989 80 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 80 L C 2.664 179.497 176.870 -0.061 0.000 1.071 80 L CA 0.863 55.691 54.840 -0.021 0.000 0.749 80 L CB -0.505 41.541 42.059 -0.022 0.000 0.890 80 L HN -0.059 nan 8.230 nan 0.000 0.431 81 V N -0.792 119.059 119.914 -0.105 0.000 2.261 81 V HA -0.319 3.800 4.120 -0.000 0.000 0.246 81 V C 2.604 178.566 176.094 -0.220 0.000 1.047 81 V CA 1.609 63.742 62.300 -0.279 0.000 1.015 81 V CB -0.458 30.987 31.823 -0.631 0.000 0.642 81 V HN 0.355 nan 8.190 nan 0.000 0.446 82 M N 0.132 119.697 119.600 -0.059 0.000 2.073 82 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 82 M C 2.219 178.528 176.300 0.016 0.000 1.070 82 M CA 1.883 57.213 55.300 0.050 0.000 1.103 82 M CB -1.752 30.924 32.600 0.128 0.000 1.321 82 M HN 0.512 nan 8.290 nan 0.000 0.405 83 N N -0.149 118.557 118.700 0.009 0.000 2.120 83 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 83 N C 1.589 177.102 175.510 0.004 0.000 1.024 83 N CA 1.253 54.311 53.050 0.013 0.000 0.852 83 N CB 0.151 38.646 38.487 0.012 0.000 1.003 83 N HN 0.182 nan 8.380 nan 0.000 0.424 84 M N 1.032 120.614 119.600 -0.030 0.000 2.132 84 M HA -0.060 4.420 4.480 -0.000 0.000 0.263 84 M C 2.273 178.554 176.300 -0.032 0.000 1.065 84 M CA 0.865 56.141 55.300 -0.039 0.000 1.122 84 M CB -1.193 31.361 32.600 -0.078 0.000 1.365 84 M HN 0.178 nan 8.290 nan 0.000 0.411 85 L N -0.496 120.692 121.223 -0.059 0.000 2.027 85 L HA -0.230 4.110 4.340 -0.000 0.000 0.206 85 L C 2.493 179.387 176.870 0.040 0.000 1.074 85 L CA 1.218 56.038 54.840 -0.035 0.000 0.745 85 L CB -0.660 41.358 42.059 -0.070 0.000 0.898 85 L HN 0.294 nan 8.230 nan 0.000 0.433 86 K N 0.268 120.696 120.400 0.046 0.000 2.032 86 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 86 K C 2.167 178.850 176.600 0.137 0.000 1.048 86 K CA 1.897 58.221 56.287 0.062 0.000 0.927 86 K CB -0.295 32.231 32.500 0.044 0.000 0.712 86 K HN 0.351 nan 8.250 nan 0.000 0.441 87 S N 0.607 116.403 115.700 0.160 0.000 2.547 87 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 87 S C 1.834 176.620 174.600 0.311 0.000 0.980 87 S CA 1.160 59.526 58.200 0.276 0.000 0.941 87 S CB -0.258 63.023 63.200 0.134 0.000 0.763 87 S HN 0.302 nan 8.310 nan 0.000 0.532 88 S N 0.421 116.262 115.700 0.235 0.000 2.496 88 S HA 0.111 4.580 4.470 -0.000 0.000 0.224 88 S C 0.680 175.479 174.600 0.330 0.000 0.996 88 S CA 0.069 58.365 58.200 0.160 0.000 0.927 88 S CB -1.011 62.234 63.200 0.074 0.000 0.774 88 S HN 0.441 nan 8.310 nan 0.000 0.524 89 F N -0.162 119.796 119.950 0.014 0.000 3.006 89 F HA -0.257 4.269 4.527 -0.000 0.000 0.289 89 F C 1.339 177.165 175.800 0.043 0.000 0.772 89 F CA 0.019 58.032 58.000 0.023 0.000 1.162 89 F CB -1.827 37.182 39.000 0.015 0.000 1.382 89 F HN 0.440 nan 8.300 nan 0.000 0.406 90 A N -1.169 121.787 122.820 0.226 0.000 2.390 90 A HA 0.465 4.785 4.320 -0.000 0.000 0.232 90 A C 1.126 178.850 177.584 0.234 0.000 1.233 90 A CA 0.945 53.118 52.037 0.227 0.000 0.907 90 A CB 0.105 19.241 19.000 0.226 0.000 0.967 90 A HN 0.448 nan 8.150 nan 0.000 0.512 91 T N -4.583 110.062 114.554 0.152 0.000 2.926 91 T HA 0.467 4.817 4.350 -0.000 0.000 0.289 91 T C 0.564 175.306 174.700 0.069 0.000 1.054 91 T CA -0.016 62.166 62.100 0.138 0.000 1.015 91 T CB 1.483 70.430 68.868 0.132 0.000 1.167 91 T HN 0.686 nan 8.240 nan 0.000 0.526 92 C N -0.363 118.978 119.300 0.069 0.000 3.913 92 C HA 0.633 5.093 4.460 -0.000 0.000 0.535 92 C C -0.180 174.837 174.990 0.045 0.000 1.470 92 C CA -0.325 58.712 59.018 0.032 0.000 2.358 92 C CB -0.480 27.266 27.740 0.010 0.000 3.527 92 C HN 0.672 nan 8.230 nan 0.000 0.611 93 V N 2.371 122.330 119.914 0.075 0.000 2.577 93 V HA 0.585 4.705 4.120 -0.000 0.000 0.303 93 V C -0.953 175.216 176.094 0.125 0.000 1.042 93 V CA -0.157 62.192 62.300 0.080 0.000 0.872 93 V CB 1.748 33.609 31.823 0.065 0.000 0.998 93 V HN 0.394 nan 8.190 nan 0.000 0.423 94 L N 5.080 126.380 121.223 0.128 0.000 2.376 94 L HA 0.680 5.020 4.340 -0.000 0.000 0.275 94 L C -0.818 176.115 176.870 0.105 0.000 0.987 94 L CA -0.711 54.243 54.840 0.190 0.000 0.828 94 L CB 2.168 44.380 42.059 0.254 0.000 1.249 94 L HN 0.368 nan 8.230 nan 0.000 0.409 95 V N 2.079 122.026 119.914 0.055 0.000 2.384 95 V HA 0.542 4.662 4.120 -0.000 0.000 0.287 95 V C -0.096 175.743 176.094 -0.424 0.000 1.020 95 V CA -0.277 61.974 62.300 -0.081 0.000 0.850 95 V CB 1.801 33.627 31.823 0.004 0.000 0.987 95 V HN 0.789 nan 8.190 nan 0.000 0.436 96 S N 2.603 117.978 115.700 -0.542 0.000 2.542 96 S HA 0.362 4.832 4.470 -0.000 0.000 0.293 96 S C 0.678 174.880 174.600 -0.664 0.000 1.089 96 S CA -0.546 57.065 58.200 -0.982 0.000 0.961 96 S CB 2.025 64.656 63.200 -0.948 0.000 1.062 96 S HN 0.872 nan 8.310 nan 0.000 0.483 97 E N 1.458 121.057 120.200 -1.001 0.000 2.409 97 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 97 E C 0.648 177.069 176.600 -0.299 0.000 1.024 97 E CA 0.763 56.744 56.400 -0.699 0.000 0.861 97 E CB 0.159 29.474 29.700 -0.643 0.000 0.788 97 E HN 0.618 nan 8.360 nan 0.000 0.521 98 E N 0.649 120.690 120.200 -0.265 0.000 2.385 98 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 98 E C -0.399 176.132 176.600 -0.114 0.000 1.013 98 E CA 0.438 56.751 56.400 -0.145 0.000 0.866 98 E CB 0.315 29.965 29.700 -0.083 0.000 0.832 98 E HN 0.226 nan 8.360 nan 0.000 0.500 99 D N 0.351 120.687 120.400 -0.107 0.000 2.502 99 D HA 0.080 4.720 4.640 -0.000 0.000 0.249 99 D C 0.731 177.018 176.300 -0.022 0.000 1.092 99 D CA -0.303 53.666 54.000 -0.051 0.000 0.839 99 D CB 2.145 42.941 40.800 -0.005 0.000 1.264 99 D HN -0.162 nan 8.370 nan 0.000 0.511 100 K N 1.308 121.631 120.400 -0.128 0.000 2.103 100 K HA -0.129 4.190 4.320 -0.000 0.000 0.207 100 K C 0.197 176.712 176.600 -0.142 0.000 1.048 100 K CA 1.154 57.301 56.287 -0.234 0.000 0.930 100 K CB 0.227 32.465 32.500 -0.438 0.000 0.716 100 K HN 0.457 nan 8.250 nan 0.000 0.444 101 H N -0.828 118.310 119.070 0.114 0.000 2.533 101 H HA 0.361 4.917 4.556 -0.000 0.000 0.343 101 H C -0.664 174.702 175.328 0.063 0.000 1.160 101 H CA -0.544 55.555 56.048 0.086 0.000 1.218 101 H CB 1.585 31.375 29.762 0.047 0.000 1.566 101 H HN 0.231 nan 8.280 nan 0.000 0.522 102 A N 2.361 125.281 122.820 0.166 0.000 2.477 102 A HA 0.235 4.555 4.320 -0.000 0.000 0.246 102 A C 0.124 177.762 177.584 0.090 0.000 1.078 102 A CA -0.245 51.843 52.037 0.085 0.000 0.770 102 A CB -0.462 18.569 19.000 0.051 0.000 1.011 102 A HN 0.460 nan 8.150 nan 0.000 0.494 103 I N 2.789 123.405 120.570 0.076 0.000 2.428 103 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 103 I C -0.020 176.133 176.117 0.060 0.000 1.019 103 I CA 0.091 61.435 61.300 0.073 0.000 1.351 103 I CB 1.037 39.088 38.000 0.085 0.000 1.412 103 I HN 0.354 nan 8.210 nan 0.000 0.513 104 I N 7.034 127.629 120.570 0.040 0.000 2.339 104 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 104 I C -0.015 176.111 176.117 0.015 0.000 0.994 104 I CA -0.716 60.599 61.300 0.024 0.000 1.191 104 I CB 1.188 39.193 38.000 0.008 0.000 1.343 104 I HN 0.104 nan 8.210 nan 0.000 0.458 105 V N 6.470 126.391 119.914 0.011 0.000 2.655 105 V HA 0.000 4.120 4.120 -0.000 0.000 0.300 105 V C 0.957 177.028 176.094 -0.037 0.000 1.044 105 V CA -0.632 61.662 62.300 -0.010 0.000 1.095 105 V CB 0.256 32.069 31.823 -0.017 0.000 0.952 105 V HN 0.861 nan 8.190 nan 0.000 0.485 106 E N 5.808 125.978 120.200 -0.051 0.000 2.415 106 E HA 0.038 4.388 4.350 -0.000 0.000 0.262 106 E C -1.994 174.551 176.600 -0.093 0.000 1.038 106 E CA -1.214 55.149 56.400 -0.061 0.000 0.921 106 E CB 0.204 29.869 29.700 -0.058 0.000 0.950 106 E HN 0.374 nan 8.360 nan 0.000 0.438 107 P HA -0.252 nan 4.420 nan 0.000 0.217 107 P C 0.574 177.797 177.300 -0.127 0.000 1.158 107 P CA 1.712 64.762 63.100 -0.083 0.000 0.887 107 P CB 0.099 31.765 31.700 -0.057 0.000 0.792 108 E N -1.054 119.060 120.200 -0.144 0.000 2.515 108 E HA -0.108 4.242 4.350 -0.000 0.000 0.201 108 E C 1.066 177.392 176.600 -0.457 0.000 1.071 108 E CA 0.656 56.937 56.400 -0.198 0.000 0.880 108 E CB -0.177 29.446 29.700 -0.128 0.000 0.828 108 E HN 0.353 nan 8.360 nan 0.000 0.540 109 K N 0.104 120.203 120.400 -0.502 0.000 2.483 109 K HA 0.183 4.503 4.320 -0.000 0.000 0.206 109 K C -0.109 176.217 176.600 -0.456 0.000 1.086 109 K CA -0.217 55.542 56.287 -0.879 0.000 1.052 109 K CB 0.928 33.053 32.500 -0.625 0.000 0.904 109 K HN -0.116 nan 8.250 nan 0.000 0.557 110 R N 0.950 121.297 120.500 -0.255 0.000 2.442 110 R HA 0.176 4.515 4.340 -0.000 0.000 0.291 110 R C 0.451 176.718 176.300 -0.054 0.000 1.069 110 R CA 0.034 56.066 56.100 -0.114 0.000 1.022 110 R CB 0.947 31.199 30.300 -0.079 0.000 0.976 110 R HN 0.115 nan 8.270 nan 0.000 0.443 111 G N 0.619 109.419 108.800 0.000 0.000 3.013 111 G HA2 0.206 4.166 3.960 -0.000 0.000 0.278 111 G HA3 0.206 4.166 3.960 -0.000 0.000 0.278 111 G C -0.079 174.807 174.900 -0.024 0.000 1.353 111 G CA -0.699 44.422 45.100 0.034 0.000 1.043 111 G HN 0.638 nan 8.290 nan 0.000 0.523 112 K N -1.128 119.198 120.400 -0.122 0.000 2.404 112 K HA 0.191 4.511 4.320 -0.000 0.000 0.194 112 K C -0.748 175.630 176.600 -0.370 0.000 1.023 112 K CA 0.037 56.163 56.287 -0.268 0.000 1.094 112 K CB 0.048 32.321 32.500 -0.377 0.000 0.841 112 K HN 0.332 nan 8.250 nan 0.000 0.523 113 Y N 0.765 121.094 120.300 0.048 0.000 2.419 113 Y HA 0.366 4.916 4.550 -0.000 0.000 0.328 113 Y C 0.042 175.992 175.900 0.084 0.000 1.162 113 Y CA -1.228 56.911 58.100 0.065 0.000 1.174 113 Y CB 1.819 40.310 38.460 0.052 0.000 1.228 113 Y HN -0.301 nan 8.280 nan 0.000 0.473 114 V N 3.428 123.529 119.914 0.313 0.000 2.495 114 V HA 0.553 4.673 4.120 -0.000 0.000 0.298 114 V C -0.823 175.449 176.094 0.296 0.000 1.031 114 V CA -0.872 61.582 62.300 0.256 0.000 0.871 114 V CB 1.624 33.585 31.823 0.231 0.000 0.988 114 V HN 0.502 nan 8.190 nan 0.000 0.432 115 V N 3.491 123.568 119.914 0.272 0.000 2.531 115 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 115 V C -0.382 175.942 176.094 0.384 0.000 1.034 115 V CA -0.477 62.007 62.300 0.307 0.000 0.865 115 V CB 1.833 33.809 31.823 0.254 0.000 0.995 115 V HN 0.973 nan 8.190 nan 0.000 0.424 116 C N 6.178 125.708 119.300 0.383 0.000 2.351 116 C HA 0.920 5.380 4.460 -0.000 0.000 0.326 116 C C -0.296 174.954 174.990 0.434 0.000 1.272 116 C CA -0.806 58.412 59.018 0.333 0.000 1.650 116 C CB -0.169 27.768 27.740 0.328 0.000 2.257 116 C HN 0.863 nan 8.230 nan 0.000 0.505 117 F N 0.260 120.323 119.950 0.189 0.000 2.686 117 F HA 0.676 5.203 4.527 -0.000 0.000 0.311 117 F C -1.263 174.522 175.800 -0.025 0.000 1.128 117 F CA -1.035 57.062 58.000 0.162 0.000 0.946 117 F CB 1.106 40.201 39.000 0.158 0.000 1.336 117 F HN 0.321 nan 8.300 nan 0.000 0.457 118 D N 2.316 122.852 120.400 0.227 0.000 2.454 118 D HA 0.450 5.090 4.640 -0.000 0.000 0.247 118 D C -2.150 174.318 176.300 0.280 0.000 1.129 118 D CA -2.471 51.569 54.000 0.066 0.000 0.877 118 D CB 2.116 43.004 40.800 0.147 0.000 1.082 118 D HN 0.194 nan 8.370 nan 0.000 0.537 119 P HA -0.111 nan 4.420 nan 0.000 0.216 119 P C 0.116 177.554 177.300 0.230 0.000 1.157 119 P CA 0.739 64.034 63.100 0.326 0.000 0.880 119 P CB 0.345 32.207 31.700 0.269 0.000 0.791 120 L N -0.845 120.480 121.223 0.170 0.000 2.492 120 L HA 0.329 4.669 4.340 -0.000 0.000 0.259 120 L C -1.090 175.858 176.870 0.130 0.000 1.229 120 L CA -0.957 53.981 54.840 0.163 0.000 0.903 120 L CB 0.354 42.477 42.059 0.107 0.000 1.114 120 L HN -0.276 nan 8.230 nan 0.000 0.494 121 D N 2.560 123.045 120.400 0.141 0.000 2.450 121 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 121 D C 1.332 177.682 176.300 0.084 0.000 1.162 121 D CA 1.722 55.783 54.000 0.102 0.000 0.879 121 D CB 0.814 41.665 40.800 0.085 0.000 1.163 121 D HN 0.828 nan 8.370 nan 0.000 0.472 122 G N 2.581 111.424 108.800 0.070 0.000 2.141 122 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.242 122 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.242 122 G C 0.960 175.897 174.900 0.061 0.000 0.982 122 G CA 0.630 45.767 45.100 0.061 0.000 0.662 122 G HN 0.857 nan 8.290 nan 0.000 0.527 123 S N -0.350 115.388 115.700 0.063 0.000 2.603 123 S HA 0.218 4.688 4.470 -0.000 0.000 0.229 123 S C 2.002 176.629 174.600 0.045 0.000 0.972 123 S CA 1.402 59.633 58.200 0.053 0.000 0.935 123 S CB 0.077 63.307 63.200 0.051 0.000 0.769 123 S HN 0.580 nan 8.310 nan 0.000 0.536 124 S N 2.075 117.804 115.700 0.048 0.000 2.439 124 S HA 0.130 4.599 4.470 -0.000 0.000 0.224 124 S C 1.371 175.999 174.600 0.046 0.000 1.029 124 S CA 0.533 58.760 58.200 0.046 0.000 0.946 124 S CB -0.368 62.864 63.200 0.053 0.000 0.797 124 S HN 0.635 nan 8.310 nan 0.000 0.504 125 N N 0.732 119.461 118.700 0.048 0.000 2.273 125 N HA 0.266 5.005 4.740 -0.000 0.000 0.231 125 N C 0.940 176.473 175.510 0.038 0.000 1.134 125 N CA -0.084 52.992 53.050 0.044 0.000 0.856 125 N CB -0.154 38.362 38.487 0.048 0.000 1.068 125 N HN 0.160 nan 8.380 nan 0.000 0.510 126 I N 0.528 121.121 120.570 0.038 0.000 2.335 126 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 126 I C 0.735 176.870 176.117 0.030 0.000 1.129 126 I CA 1.608 62.929 61.300 0.035 0.000 1.402 126 I CB -0.138 37.882 38.000 0.034 0.000 1.069 126 I HN 0.157 nan 8.210 nan 0.000 0.424 127 D N -0.303 120.115 120.400 0.030 0.000 2.265 127 D HA -0.216 4.424 4.640 -0.000 0.000 0.208 127 D C 2.123 178.438 176.300 0.024 0.000 0.977 127 D CA 1.538 55.555 54.000 0.028 0.000 0.871 127 D CB -0.493 40.325 40.800 0.030 0.000 0.925 127 D HN 0.648 nan 8.370 nan 0.000 0.485 128 C N -0.767 118.548 119.300 0.024 0.000 2.754 128 C HA 0.425 4.885 4.460 -0.000 0.000 0.276 128 C C 1.169 176.170 174.990 0.019 0.000 1.264 128 C CA -0.714 58.316 59.018 0.021 0.000 1.700 128 C CB -1.319 26.434 27.740 0.022 0.000 1.885 128 C HN 0.406 nan 8.230 nan 0.000 0.607 129 L N -0.777 120.458 121.223 0.021 0.000 4.232 129 L HA -0.155 4.185 4.340 -0.000 0.000 0.415 129 L C 0.652 177.538 176.870 0.027 0.000 1.168 129 L CA 0.340 55.194 54.840 0.022 0.000 0.966 129 L CB -2.297 39.771 42.059 0.016 0.000 2.052 129 L HN 0.507 nan 8.230 nan 0.000 0.887 130 V N 0.718 120.648 119.914 0.027 0.000 2.963 130 V HA 0.167 4.287 4.120 -0.000 0.000 0.306 130 V C 1.356 177.472 176.094 0.037 0.000 1.077 130 V CA 0.580 62.895 62.300 0.023 0.000 1.124 130 V CB 1.746 33.578 31.823 0.015 0.000 0.987 130 V HN 0.351 nan 8.190 nan 0.000 0.487 131 S N 4.108 119.828 115.700 0.033 0.000 2.558 131 S HA 0.352 4.822 4.470 -0.000 0.000 0.288 131 S C -0.246 174.393 174.600 0.066 0.000 1.318 131 S CA 0.157 58.390 58.200 0.054 0.000 1.056 131 S CB 0.815 64.033 63.200 0.030 0.000 0.853 131 S HN 1.137 nan 8.310 nan 0.000 0.505 132 V N -0.210 119.784 119.914 0.133 0.000 3.141 132 V HA 1.107 5.227 4.120 -0.000 0.000 0.312 132 V C 0.164 176.405 176.094 0.244 0.000 1.157 132 V CA -0.489 61.912 62.300 0.168 0.000 1.041 132 V CB 1.703 33.636 31.823 0.184 0.000 1.071 132 V HN 0.992 nan 8.190 nan 0.000 0.441 133 G N -0.442 108.492 108.800 0.223 0.000 2.600 133 G HA2 0.642 4.602 3.960 -0.000 0.000 0.293 133 G HA3 0.642 4.602 3.960 -0.000 0.000 0.293 133 G C -1.280 173.752 174.900 0.220 0.000 1.408 133 G CA -0.299 44.861 45.100 0.099 0.000 0.782 133 G HN 0.915 nan 8.290 nan 0.000 0.482 134 T N 0.846 115.503 114.554 0.172 0.000 2.812 134 T HA 0.614 4.963 4.350 -0.000 0.000 0.282 134 T C -0.241 174.629 174.700 0.284 0.000 0.990 134 T CA -0.115 62.150 62.100 0.274 0.000 0.960 134 T CB 1.008 70.067 68.868 0.319 0.000 0.948 134 T HN 0.432 nan 8.240 nan 0.000 0.438 135 I N 4.262 125.006 120.570 0.290 0.000 2.493 135 I HA 0.723 4.893 4.170 -0.000 0.000 0.298 135 I C -0.775 175.550 176.117 0.346 0.000 0.998 135 I CA -1.182 60.255 61.300 0.228 0.000 1.137 135 I CB 1.482 39.573 38.000 0.151 0.000 1.310 135 I HN 0.641 nan 8.210 nan 0.000 0.445 136 F N 2.399 122.451 119.950 0.170 0.000 2.631 136 F HA 0.920 5.447 4.527 -0.000 0.000 0.308 136 F C -0.503 175.337 175.800 0.067 0.000 1.097 136 F CA -0.922 57.172 58.000 0.157 0.000 0.952 136 F CB 1.609 40.657 39.000 0.082 0.000 1.307 136 F HN 0.439 nan 8.300 nan 0.000 0.450 137 G N 2.481 111.404 108.800 0.206 0.000 2.687 137 G HA2 0.671 4.631 3.960 -0.000 0.000 0.301 137 G HA3 0.671 4.631 3.960 -0.000 0.000 0.301 137 G C -1.868 173.005 174.900 -0.046 0.000 1.416 137 G CA -0.917 44.151 45.100 -0.053 0.000 1.005 137 G HN 0.798 nan 8.290 nan 0.000 0.509 138 I N 1.659 122.096 120.570 -0.220 0.000 2.406 138 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 138 I C -0.930 175.008 176.117 -0.298 0.000 0.999 138 I CA -0.784 60.428 61.300 -0.146 0.000 1.124 138 I CB 1.629 39.566 38.000 -0.104 0.000 1.289 138 I HN 0.401 nan 8.210 nan 0.000 0.441 139 Y N 3.926 124.302 120.300 0.127 0.000 2.549 139 Y HA 0.597 5.147 4.550 0.000 0.000 0.339 139 Y C 0.081 176.129 175.900 0.246 0.000 1.053 139 Y CA -0.938 57.241 58.100 0.131 0.000 1.105 139 Y CB 1.728 40.231 38.460 0.072 0.000 1.258 139 Y HN 0.442 nan 8.280 nan 0.000 0.478 140 R N 1.973 122.679 120.500 0.343 0.000 2.265 140 R HA 0.266 4.606 4.340 -0.000 0.000 0.319 140 R C -0.667 175.671 176.300 0.063 0.000 1.006 140 R CA -0.758 55.419 56.100 0.128 0.000 0.880 140 R CB 0.701 31.048 30.300 0.077 0.000 1.077 140 R HN 0.612 nan 8.270 nan 0.000 0.454 141 K N 3.547 123.934 120.400 -0.021 0.000 2.453 141 K HA -0.080 4.240 4.320 -0.000 0.000 0.280 141 K C 0.177 176.763 176.600 -0.024 0.000 1.045 141 K CA 0.509 56.787 56.287 -0.015 0.000 1.059 141 K CB 0.587 33.064 32.500 -0.038 0.000 0.901 141 K HN 0.553 nan 8.250 nan 0.000 0.475 142 K N 2.317 122.709 120.400 -0.013 0.000 2.387 142 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 142 K C -0.339 176.249 176.600 -0.019 0.000 1.022 142 K CA -0.083 56.196 56.287 -0.013 0.000 1.128 142 K CB 0.334 32.830 32.500 -0.007 0.000 0.853 142 K HN 0.668 nan 8.250 nan 0.000 0.523 143 S N -1.695 113.991 115.700 -0.023 0.000 2.648 143 S HA 0.282 4.752 4.470 -0.000 0.000 0.305 143 S C 0.508 175.094 174.600 -0.023 0.000 1.094 143 S CA -0.786 57.401 58.200 -0.022 0.000 0.983 143 S CB 1.792 64.979 63.200 -0.022 0.000 1.101 143 S HN 0.020 nan 8.310 nan 0.000 0.514 144 T N 0.794 115.336 114.554 -0.020 0.000 3.040 144 T HA 0.149 4.499 4.350 -0.000 0.000 0.250 144 T C 0.440 175.129 174.700 -0.019 0.000 1.058 144 T CA 0.082 62.170 62.100 -0.020 0.000 0.988 144 T CB -0.384 68.474 68.868 -0.016 0.000 0.993 144 T HN 0.822 nan 8.240 nan 0.000 0.519 145 D N 1.338 121.728 120.400 -0.018 0.000 2.496 145 D HA 0.143 4.783 4.640 -0.000 0.000 0.283 145 D C -0.053 176.236 176.300 -0.018 0.000 1.214 145 D CA -0.622 53.368 54.000 -0.017 0.000 1.089 145 D CB 0.685 41.475 40.800 -0.016 0.000 1.141 145 D HN 0.076 nan 8.370 nan 0.000 0.580 146 E N 0.209 120.398 120.200 -0.017 0.000 2.344 146 E HA 0.197 4.547 4.350 -0.000 0.000 0.270 146 E C -2.065 174.525 176.600 -0.016 0.000 1.021 146 E CA -1.376 55.014 56.400 -0.018 0.000 0.887 146 E CB 0.642 30.332 29.700 -0.017 0.000 0.997 146 E HN 0.199 nan 8.360 nan 0.000 0.429 147 P HA -0.082 nan 4.420 nan 0.000 0.262 147 P C -0.914 176.382 177.300 -0.007 0.000 1.182 147 P CA 0.398 63.492 63.100 -0.010 0.000 0.761 147 P CB 0.696 32.392 31.700 -0.006 0.000 0.795 148 S N 0.368 116.065 115.700 -0.006 0.000 2.688 148 S HA 0.293 4.763 4.470 -0.000 0.000 0.275 148 S C 0.931 175.530 174.600 -0.001 0.000 1.175 148 S CA -0.749 57.448 58.200 -0.005 0.000 0.818 148 S CB 1.247 64.440 63.200 -0.011 0.000 1.157 148 S HN 0.353 nan 8.310 nan 0.000 0.482 149 E N 0.541 120.742 120.200 0.002 0.000 2.209 149 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 149 E C 1.142 177.730 176.600 -0.019 0.000 0.993 149 E CA 1.150 57.551 56.400 0.002 0.000 0.819 149 E CB -0.037 29.673 29.700 0.017 0.000 0.745 149 E HN 0.441 nan 8.360 nan 0.000 0.477 150 K N 0.878 121.265 120.400 -0.022 0.000 2.152 150 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 150 K C 1.384 177.953 176.600 -0.053 0.000 1.048 150 K CA 1.014 57.280 56.287 -0.036 0.000 0.933 150 K CB -0.250 32.232 32.500 -0.028 0.000 0.721 150 K HN 0.298 nan 8.250 nan 0.000 0.447 151 D N 0.541 120.916 120.400 -0.042 0.000 2.310 151 D HA -0.069 4.571 4.640 -0.000 0.000 0.212 151 D C 1.224 177.472 176.300 -0.087 0.000 0.965 151 D CA 0.688 54.658 54.000 -0.051 0.000 0.879 151 D CB 0.239 41.028 40.800 -0.018 0.000 0.921 151 D HN 0.169 nan 8.370 nan 0.000 0.510 152 A N 0.137 122.908 122.820 -0.081 0.000 2.308 152 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 152 A C 1.248 178.718 177.584 -0.190 0.000 1.216 152 A CA -0.173 51.799 52.037 -0.109 0.000 0.864 152 A CB -0.019 18.965 19.000 -0.027 0.000 0.902 152 A HN 0.113 nan 8.150 nan 0.000 0.499 153 L N 1.311 122.432 121.223 -0.170 0.000 2.719 153 L HA 0.218 4.558 4.340 -0.000 0.000 0.236 153 L C -0.314 176.433 176.870 -0.205 0.000 1.285 153 L CA -0.068 54.676 54.840 -0.161 0.000 1.222 153 L CB -0.226 41.773 42.059 -0.099 0.000 1.493 153 L HN 0.414 nan 8.230 nan 0.000 0.415 154 Q N 1.743 121.327 119.800 -0.360 0.000 2.345 154 Q HA 0.484 4.824 4.340 -0.000 0.000 0.268 154 Q C -2.386 173.452 176.000 -0.269 0.000 1.054 154 Q CA -2.103 53.482 55.803 -0.363 0.000 0.835 154 Q CB 2.221 30.608 28.738 -0.585 0.000 1.339 154 Q HN 0.068 nan 8.270 nan 0.000 0.447 155 P HA -0.031 nan 4.420 nan 0.000 0.271 155 P C 0.403 177.783 177.300 0.133 0.000 1.218 155 P CA 0.108 63.213 63.100 0.008 0.000 0.780 155 P CB 0.818 32.531 31.700 0.022 0.000 0.901 156 G N 2.745 111.649 108.800 0.174 0.000 2.516 156 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.221 156 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.221 156 G C 1.620 176.641 174.900 0.202 0.000 1.107 156 G CA 0.400 45.641 45.100 0.236 0.000 0.747 156 G HN 0.416 nan 8.290 nan 0.000 0.567 157 R N 0.917 121.520 120.500 0.172 0.000 2.152 157 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 157 R C 1.970 178.373 176.300 0.170 0.000 1.117 157 R CA 1.438 57.634 56.100 0.160 0.000 0.981 157 R CB -0.675 29.692 30.300 0.112 0.000 0.870 157 R HN 0.554 nan 8.270 nan 0.000 0.451 158 N N -0.587 118.244 118.700 0.219 0.000 2.398 158 N HA 0.036 4.776 4.740 -0.000 0.000 0.188 158 N C -0.404 175.227 175.510 0.203 0.000 1.122 158 N CA -0.330 52.863 53.050 0.238 0.000 0.866 158 N CB 0.174 38.815 38.487 0.258 0.000 0.970 158 N HN 0.100 nan 8.380 nan 0.000 0.462 159 L N 1.249 122.454 121.223 -0.030 0.000 2.559 159 L HA -0.074 4.265 4.340 -0.000 0.000 0.282 159 L C 1.342 178.002 176.870 -0.350 0.000 1.232 159 L CA -0.155 54.347 54.840 -0.562 0.000 0.885 159 L CB 0.929 42.357 42.059 -1.051 0.000 1.131 159 L HN -0.002 nan 8.230 nan 0.000 0.498 160 V N 2.483 122.226 119.914 -0.285 0.000 3.125 160 V HA 0.284 4.404 4.120 -0.000 0.000 0.249 160 V C 0.594 176.636 176.094 -0.086 0.000 1.113 160 V CA 1.028 63.283 62.300 -0.075 0.000 1.106 160 V CB 0.282 32.127 31.823 0.036 0.000 0.768 160 V HN 0.872 nan 8.190 nan 0.000 0.468 161 A N -0.832 121.839 122.820 -0.248 0.000 2.599 161 A HA 0.894 5.213 4.320 -0.000 0.000 0.294 161 A C -1.048 176.418 177.584 -0.196 0.000 1.055 161 A CA 0.187 52.172 52.037 -0.086 0.000 0.683 161 A CB 1.256 20.263 19.000 0.011 0.000 1.278 161 A HN 0.845 nan 8.150 nan 0.000 0.412 162 A N -0.333 122.454 122.820 -0.056 0.000 2.586 162 A HA 1.086 5.406 4.320 -0.000 0.000 0.290 162 A C -0.009 177.313 177.584 -0.437 0.000 1.086 162 A CA 0.185 52.058 52.037 -0.273 0.000 0.665 162 A CB 0.862 19.705 19.000 -0.260 0.000 1.279 162 A HN 2.862 nan 8.150 nan 0.000 0.423 163 G N -1.403 106.751 108.800 -1.076 0.000 2.336 163 G HA2 0.681 4.641 3.960 -0.000 0.000 0.286 163 G HA3 0.681 4.641 3.960 -0.000 0.000 0.286 163 G C -1.395 172.970 174.900 -0.893 0.000 1.269 163 G CA 0.486 45.066 45.100 -0.867 0.000 0.873 163 G HN 2.323 nan 8.290 nan 0.000 0.494 164 Y N -2.747 117.336 120.300 -0.361 0.000 2.656 164 Y HA 0.840 5.390 4.550 -0.000 0.000 0.334 164 Y C -0.404 175.469 175.900 -0.046 0.000 1.179 164 Y CA -1.214 56.806 58.100 -0.134 0.000 1.050 164 Y CB 1.199 39.571 38.460 -0.147 0.000 1.308 164 Y HN 1.507 nan 8.280 nan 0.000 0.456 165 A N 2.123 125.016 122.820 0.121 0.000 2.318 165 A HA 0.694 5.013 4.320 -0.000 0.000 0.317 165 A C -2.016 175.360 177.584 -0.347 0.000 1.159 165 A CA -0.672 51.273 52.037 -0.154 0.000 0.799 165 A CB 1.254 20.130 19.000 -0.207 0.000 1.194 165 A HN 0.885 nan 8.150 nan 0.000 0.479 166 L N 2.845 123.883 121.223 -0.309 0.000 2.287 166 L HA 0.630 4.969 4.340 -0.000 0.000 0.287 166 L C -1.549 175.103 176.870 -0.364 0.000 1.022 166 L CA -0.306 54.344 54.840 -0.316 0.000 0.814 166 L CB 0.546 42.474 42.059 -0.218 0.000 1.217 166 L HN 0.563 nan 8.230 nan 0.000 0.420 167 Y N 5.495 125.824 120.300 0.048 0.000 2.888 167 Y HA 0.611 5.161 4.550 -0.000 0.000 0.341 167 Y C 0.940 176.855 175.900 0.025 0.000 1.241 167 Y CA -0.208 57.917 58.100 0.043 0.000 1.440 167 Y CB 0.337 38.825 38.460 0.046 0.000 1.517 167 Y HN 0.736 nan 8.280 nan 0.000 0.518 168 G N 0.247 109.108 108.800 0.101 0.000 3.271 168 G HA2 0.136 4.096 3.960 -0.000 0.000 0.174 168 G HA3 0.136 4.096 3.960 -0.000 0.000 0.174 168 G C 1.153 176.096 174.900 0.072 0.000 1.385 168 G CA 0.052 45.197 45.100 0.074 0.000 0.979 168 G HN 0.369 nan 8.290 nan 0.000 0.610 169 S N -0.475 115.260 115.700 0.058 0.000 2.400 169 S HA 0.266 4.736 4.470 -0.000 0.000 0.232 169 S C 1.005 175.635 174.600 0.051 0.000 1.025 169 S CA 1.386 59.616 58.200 0.050 0.000 0.993 169 S CB -0.368 62.862 63.200 0.050 0.000 0.808 169 S HN 1.408 nan 8.310 nan 0.000 0.478 170 A N -0.046 122.807 122.820 0.055 0.000 2.569 170 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 170 A C -0.572 177.053 177.584 0.069 0.000 1.136 170 A CA -0.727 51.342 52.037 0.055 0.000 0.710 170 A CB 1.099 20.125 19.000 0.044 0.000 1.303 170 A HN 0.146 nan 8.150 nan 0.000 0.413 171 T N 1.618 116.225 114.554 0.087 0.000 2.767 171 T HA 0.579 4.929 4.350 -0.000 0.000 0.288 171 T C -0.334 174.447 174.700 0.135 0.000 0.963 171 T CA 0.124 62.299 62.100 0.125 0.000 1.019 171 T CB 0.406 69.406 68.868 0.219 0.000 0.923 171 T HN 0.619 nan 8.240 nan 0.000 0.468 172 M N 4.413 124.055 119.600 0.070 0.000 2.457 172 M HA 0.642 5.122 4.480 -0.000 0.000 0.300 172 M C -2.010 174.283 176.300 -0.012 0.000 1.141 172 M CA -1.010 54.336 55.300 0.077 0.000 0.901 172 M CB 1.977 34.544 32.600 -0.055 0.000 1.687 172 M HN 0.554 nan 8.290 nan 0.000 0.449 173 L N 5.322 126.528 121.223 -0.028 0.000 2.305 173 L HA 0.676 5.016 4.340 -0.000 0.000 0.284 173 L C -1.645 175.108 176.870 -0.195 0.000 1.013 173 L CA -0.709 53.986 54.840 -0.242 0.000 0.819 173 L CB 1.676 43.350 42.059 -0.641 0.000 1.227 173 L HN 0.577 nan 8.230 nan 0.000 0.417 174 V N 6.117 125.768 119.914 -0.438 0.000 2.350 174 V HA 0.368 4.488 4.120 -0.000 0.000 0.276 174 V C -0.344 175.547 176.094 -0.338 0.000 1.028 174 V CA -0.483 61.538 62.300 -0.465 0.000 0.860 174 V CB 1.504 32.762 31.823 -0.941 0.000 0.990 174 V HN 0.546 nan 8.190 nan 0.000 0.453 175 L N 5.612 126.778 121.223 -0.095 0.000 2.325 175 L HA 0.903 5.243 4.340 -0.000 0.000 0.281 175 L C 0.042 176.933 176.870 0.035 0.000 1.004 175 L CA -0.192 54.655 54.840 0.012 0.000 0.823 175 L CB 1.397 43.509 42.059 0.088 0.000 1.236 175 L HN 0.685 nan 8.230 nan 0.000 0.415 176 A N 6.544 129.398 122.820 0.056 0.000 2.330 176 A HA 0.939 5.259 4.320 -0.000 0.000 0.327 176 A C -0.649 177.085 177.584 0.249 0.000 1.155 176 A CA -0.542 51.550 52.037 0.090 0.000 0.803 176 A CB 0.984 19.996 19.000 0.021 0.000 1.208 176 A HN 0.805 nan 8.150 nan 0.000 0.477 177 M N 0.396 120.104 119.600 0.180 0.000 3.079 177 M HA 0.262 4.742 4.480 -0.000 0.000 0.277 177 M C -0.106 176.266 176.300 0.120 0.000 1.317 177 M CA -0.624 54.813 55.300 0.229 0.000 0.793 177 M CB 1.289 33.999 32.600 0.182 0.000 1.690 177 M HN 0.704 nan 8.290 nan 0.000 0.451 178 D N 0.602 121.081 120.400 0.132 0.000 2.149 178 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 178 D C 1.743 178.066 176.300 0.038 0.000 0.990 178 D CA 1.899 55.941 54.000 0.071 0.000 0.839 178 D CB 0.060 40.907 40.800 0.079 0.000 0.948 178 D HN 0.676 nan 8.370 nan 0.000 0.460 179 C N -1.398 117.937 119.300 0.059 0.000 2.511 179 C HA 0.574 5.034 4.460 -0.000 0.000 0.277 179 C C 1.316 176.341 174.990 0.057 0.000 1.451 179 C CA -0.012 59.041 59.018 0.057 0.000 1.735 179 C CB -1.294 26.489 27.740 0.072 0.000 1.704 179 C HN 0.377 nan 8.230 nan 0.000 0.571 180 G N -0.461 108.360 108.800 0.034 0.000 2.331 180 G HA2 0.233 4.193 3.960 -0.000 0.000 0.479 180 G HA3 0.233 4.193 3.960 -0.000 0.000 0.479 180 G C -1.179 173.722 174.900 0.003 0.000 1.262 180 G CA -0.236 44.864 45.100 -0.000 0.000 1.029 180 G HN 0.750 nan 8.290 nan 0.000 0.487 181 V N 0.996 120.891 119.914 -0.032 0.000 2.417 181 V HA 0.662 4.782 4.120 -0.000 0.000 0.291 181 V C -0.112 175.924 176.094 -0.096 0.000 1.024 181 V CA -0.796 61.471 62.300 -0.054 0.000 0.861 181 V CB 1.446 33.224 31.823 -0.076 0.000 0.985 181 V HN 0.702 nan 8.190 nan 0.000 0.436 182 N N 2.352 120.972 118.700 -0.134 0.000 2.258 182 N HA 0.615 5.355 4.740 -0.000 0.000 0.299 182 N C -1.214 174.065 175.510 -0.385 0.000 1.047 182 N CA -0.411 52.435 53.050 -0.340 0.000 0.814 182 N CB 1.817 39.958 38.487 -0.577 0.000 1.413 182 N HN 0.641 nan 8.380 nan 0.000 0.478 183 C N 2.103 121.096 119.300 -0.512 0.000 2.303 183 C HA 0.555 5.015 4.460 -0.000 0.000 0.326 183 C C -0.815 173.845 174.990 -0.549 0.000 1.285 183 C CA -0.814 57.990 59.018 -0.357 0.000 1.675 183 C CB -1.349 26.286 27.740 -0.174 0.000 2.289 183 C HN 0.578 nan 8.230 nan 0.000 0.512 184 F N 2.875 122.747 119.950 -0.130 0.000 2.482 184 F HA 0.596 5.123 4.527 0.001 0.000 0.331 184 F C 0.206 176.085 175.800 0.131 0.000 1.115 184 F CA -0.881 57.107 58.000 -0.020 0.000 0.955 184 F CB 1.261 40.231 39.000 -0.050 0.000 1.136 184 F HN 0.375 nan 8.300 nan 0.000 0.452 185 M N 4.010 123.773 119.600 0.272 0.000 2.209 185 M HA 0.465 4.945 4.480 -0.000 0.000 0.355 185 M C -1.309 175.101 176.300 0.183 0.000 1.171 185 M CA -0.880 54.542 55.300 0.203 0.000 1.069 185 M CB 1.073 33.723 32.600 0.083 0.000 1.622 185 M HN 0.524 nan 8.290 nan 0.000 0.459 186 L N 5.216 126.472 121.223 0.056 0.000 2.313 186 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 186 L C -0.679 176.088 176.870 -0.172 0.000 1.092 186 L CA 0.485 55.126 54.840 -0.333 0.000 0.831 186 L CB 0.229 41.972 42.059 -0.527 0.000 1.159 186 L HN 0.620 nan 8.230 nan 0.000 0.442 187 D N 7.205 127.506 120.400 -0.165 0.000 2.411 187 D HA 0.241 4.881 4.640 -0.000 0.000 0.225 187 D C -1.876 174.357 176.300 -0.112 0.000 1.156 187 D CA -1.871 52.073 54.000 -0.093 0.000 0.874 187 D CB 1.829 42.596 40.800 -0.056 0.000 1.034 187 D HN 0.385 nan 8.370 nan 0.000 0.502 188 P HA -0.119 nan 4.420 nan 0.000 0.218 188 P C 1.011 178.275 177.300 -0.060 0.000 1.148 188 P CA 0.999 64.053 63.100 -0.077 0.000 0.822 188 P CB 0.283 31.954 31.700 -0.049 0.000 0.784 189 A N -0.183 122.609 122.820 -0.047 0.000 1.972 189 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 189 A C 1.891 179.452 177.584 -0.038 0.000 1.169 189 A CA 1.663 53.679 52.037 -0.036 0.000 0.635 189 A CB -1.197 17.788 19.000 -0.026 0.000 0.810 189 A HN 0.394 nan 8.150 nan 0.000 0.446 190 I N -5.926 114.615 120.570 -0.049 0.000 4.225 190 I HA 0.482 4.652 4.170 -0.000 0.000 0.327 190 I C 0.922 177.001 176.117 -0.065 0.000 1.422 190 I CA 0.208 61.481 61.300 -0.045 0.000 1.150 190 I CB -0.097 37.883 38.000 -0.033 0.000 1.192 190 I HN 0.275 nan 8.210 nan 0.000 0.440 191 G N 2.414 111.156 108.800 -0.097 0.000 2.371 191 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.299 191 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.299 191 G C -0.357 174.450 174.900 -0.155 0.000 1.014 191 G CA 0.866 45.883 45.100 -0.138 0.000 1.097 191 G HN 0.702 nan 8.290 nan 0.000 0.512 192 E N -1.027 119.066 120.200 -0.178 0.000 2.292 192 E HA 0.684 5.034 4.350 -0.000 0.000 0.272 192 E C -0.650 175.858 176.600 -0.154 0.000 0.881 192 E CA -1.015 55.316 56.400 -0.115 0.000 0.754 192 E CB 0.749 30.433 29.700 -0.027 0.000 1.201 192 E HN 0.075 nan 8.360 nan 0.000 0.425 193 F N 4.428 124.388 119.950 0.017 0.000 2.413 193 F HA 0.318 4.844 4.527 -0.001 0.000 0.359 193 F C -0.046 175.845 175.800 0.151 0.000 1.122 193 F CA -0.531 57.505 58.000 0.060 0.000 1.160 193 F CB 0.486 39.473 39.000 -0.022 0.000 1.146 193 F HN 0.303 nan 8.300 nan 0.000 0.514 194 I N 5.255 126.007 120.570 0.303 0.000 2.353 194 I HA 0.136 4.306 4.170 -0.000 0.000 0.293 194 I C -0.127 176.107 176.117 0.196 0.000 0.992 194 I CA -0.981 60.453 61.300 0.224 0.000 1.268 194 I CB 1.198 39.258 38.000 0.099 0.000 1.387 194 I HN 0.318 nan 8.210 nan 0.000 0.478 195 L N 8.550 129.840 121.223 0.113 0.000 2.433 195 L HA 0.101 4.441 4.340 -0.000 0.000 0.275 195 L C 0.809 177.537 176.870 -0.236 0.000 1.128 195 L CA 0.527 55.163 54.840 -0.341 0.000 0.875 195 L CB 0.646 42.498 42.059 -0.344 0.000 1.171 195 L HN 0.536 nan 8.230 nan 0.000 0.463 196 V N 0.026 119.774 119.914 -0.276 0.000 3.604 196 V HA 0.475 4.595 4.120 -0.000 0.000 0.277 196 V C 0.159 176.145 176.094 -0.180 0.000 1.399 196 V CA 0.053 62.256 62.300 -0.163 0.000 1.034 196 V CB 0.224 31.993 31.823 -0.091 0.000 0.824 196 V HN 0.760 nan 8.190 nan 0.000 0.439 197 D N 1.509 121.748 120.400 -0.269 0.000 2.479 197 D HA 0.343 4.982 4.640 -0.000 0.000 0.246 197 D C -1.029 175.106 176.300 -0.275 0.000 1.336 197 D CA -0.240 53.626 54.000 -0.222 0.000 0.967 197 D CB 2.178 42.870 40.800 -0.180 0.000 1.275 197 D HN 0.267 nan 8.370 nan 0.000 0.577 198 K N 1.329 121.608 120.400 -0.200 0.000 2.143 198 K HA 0.115 4.435 4.320 -0.000 0.000 0.272 198 K C -0.249 176.287 176.600 -0.106 0.000 1.001 198 K CA -0.478 55.708 56.287 -0.167 0.000 0.915 198 K CB 1.082 33.525 32.500 -0.095 0.000 1.047 198 K HN 0.321 nan 8.250 nan 0.000 0.458 199 D N 1.600 121.953 120.400 -0.079 0.000 2.802 199 D HA -0.159 4.481 4.640 -0.000 0.000 0.229 199 D C -0.784 175.478 176.300 -0.063 0.000 1.203 199 D CA 0.384 54.356 54.000 -0.045 0.000 0.712 199 D CB -0.631 40.159 40.800 -0.016 0.000 0.973 199 D HN 0.107 nan 8.370 nan 0.000 0.407 200 V N 2.353 122.216 119.914 -0.084 0.000 2.655 200 V HA 0.115 4.235 4.120 -0.000 0.000 0.300 200 V C 0.933 176.987 176.094 -0.067 0.000 1.044 200 V CA 0.370 62.619 62.300 -0.084 0.000 1.095 200 V CB 1.353 33.116 31.823 -0.099 0.000 0.952 200 V HN 0.123 nan 8.190 nan 0.000 0.485 201 K N 4.507 124.870 120.400 -0.062 0.000 2.397 201 K HA 0.529 4.848 4.320 -0.000 0.000 0.253 201 K C -0.535 176.036 176.600 -0.049 0.000 0.932 201 K CA -0.684 55.574 56.287 -0.049 0.000 0.795 201 K CB 2.833 35.310 32.500 -0.038 0.000 1.159 201 K HN 0.632 nan 8.250 nan 0.000 0.424 202 I N 1.411 121.958 120.570 -0.038 0.000 2.720 202 I HA 0.081 4.251 4.170 -0.000 0.000 0.287 202 I C 0.514 176.621 176.117 -0.016 0.000 1.090 202 I CA -0.291 60.990 61.300 -0.031 0.000 1.384 202 I CB 0.675 38.667 38.000 -0.014 0.000 1.420 202 I HN 0.435 nan 8.210 nan 0.000 0.575 203 K N 5.488 125.880 120.400 -0.012 0.000 2.485 203 K HA -0.084 4.235 4.320 -0.000 0.000 0.277 203 K C 0.979 177.591 176.600 0.020 0.000 0.990 203 K CA 0.275 56.562 56.287 0.001 0.000 0.994 203 K CB 0.734 33.237 32.500 0.007 0.000 0.906 203 K HN 0.612 nan 8.250 nan 0.000 0.488 204 K N 2.650 123.063 120.400 0.021 0.000 2.063 204 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 204 K C 0.056 176.690 176.600 0.056 0.000 1.048 204 K CA 1.594 57.901 56.287 0.033 0.000 0.928 204 K CB 0.148 32.664 32.500 0.028 0.000 0.713 204 K HN 0.433 nan 8.250 nan 0.000 0.442 205 K N -0.717 119.718 120.400 0.058 0.000 2.525 205 K HA 0.319 4.639 4.320 -0.000 0.000 0.254 205 K C -0.974 175.663 176.600 0.062 0.000 0.934 205 K CA -0.688 55.653 56.287 0.089 0.000 0.802 205 K CB 2.029 34.587 32.500 0.097 0.000 1.295 205 K HN 0.187 nan 8.250 nan 0.000 0.433 206 G N 1.517 110.371 108.800 0.090 0.000 2.887 206 G HA2 0.398 4.358 3.960 -0.000 0.000 0.277 206 G HA3 0.398 4.358 3.960 -0.000 0.000 0.277 206 G C -0.608 174.123 174.900 -0.283 0.000 1.346 206 G CA -0.554 44.545 45.100 -0.001 0.000 1.058 206 G HN 0.593 nan 8.290 nan 0.000 0.535 207 K N -0.602 119.550 120.400 -0.414 0.000 2.619 207 K HA 0.326 4.645 4.320 -0.000 0.000 0.201 207 K C -0.702 175.609 176.600 -0.482 0.000 1.090 207 K CA -0.111 55.623 56.287 -0.921 0.000 1.063 207 K CB 0.918 33.132 32.500 -0.478 0.000 0.810 207 K HN 0.127 nan 8.250 nan 0.000 0.506 208 I N 1.662 122.216 120.570 -0.026 0.000 2.582 208 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 208 I C -0.869 175.501 176.117 0.422 0.000 1.066 208 I CA -1.119 60.293 61.300 0.187 0.000 1.053 208 I CB 1.502 39.532 38.000 0.050 0.000 1.241 208 I HN 0.069 nan 8.210 nan 0.000 0.421 209 Y N 3.110 123.586 120.300 0.294 0.000 2.446 209 Y HA 0.777 5.326 4.550 -0.000 0.000 0.345 209 Y C -0.489 175.508 175.900 0.162 0.000 0.984 209 Y CA -1.134 57.093 58.100 0.212 0.000 1.058 209 Y CB 1.827 40.354 38.460 0.113 0.000 1.220 209 Y HN 0.468 nan 8.280 nan 0.000 0.455 210 S N 6.184 122.003 115.700 0.198 0.000 2.647 210 S HA 0.852 5.322 4.470 -0.000 0.000 0.300 210 S C -1.348 173.301 174.600 0.082 0.000 1.129 210 S CA -0.557 57.754 58.200 0.185 0.000 1.029 210 S CB 0.282 63.719 63.200 0.396 0.000 1.007 210 S HN 1.218 nan 8.310 nan 0.000 0.484 211 L N 2.283 123.482 121.223 -0.040 0.000 3.002 211 L HA 0.620 4.960 4.340 -0.000 0.000 0.267 211 L C -1.552 174.798 176.870 -0.866 0.000 0.997 211 L CA -1.105 53.465 54.840 -0.450 0.000 0.961 211 L CB 1.426 43.309 42.059 -0.292 0.000 1.502 211 L HN 0.534 nan 8.230 nan 0.000 0.408 212 N N 1.434 119.474 118.700 -1.100 0.000 2.415 212 N HA 0.142 4.882 4.740 -0.000 0.000 0.250 212 N C 0.291 175.686 175.510 -0.191 0.000 1.127 212 N CA 0.222 52.798 53.050 -0.790 0.000 0.945 212 N CB 0.790 38.986 38.487 -0.485 0.000 1.196 212 N HN 0.816 nan 8.380 nan 0.000 0.499 213 E N 1.630 121.773 120.200 -0.095 0.000 2.511 213 E HA -0.026 4.324 4.350 -0.000 0.000 0.196 213 E C 1.361 177.885 176.600 -0.127 0.000 1.066 213 E CA 0.130 56.568 56.400 0.063 0.000 0.871 213 E CB 0.177 29.953 29.700 0.126 0.000 0.863 213 E HN 0.729 nan 8.360 nan 0.000 0.520 214 G N 0.115 108.779 108.800 -0.226 0.000 2.509 214 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 214 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 214 G C 0.819 175.436 174.900 -0.472 0.000 1.124 214 G CA 0.299 45.206 45.100 -0.321 0.000 0.776 214 G HN 0.250 nan 8.290 nan 0.000 0.547 215 Y N 0.644 120.674 120.300 -0.449 0.000 2.461 215 Y HA 0.432 4.982 4.550 -0.000 0.000 0.277 215 Y C 2.524 177.734 175.900 -1.149 0.000 1.182 215 Y CA -0.614 57.105 58.100 -0.635 0.000 1.276 215 Y CB -0.001 38.122 38.460 -0.561 0.000 1.087 215 Y HN 0.223 nan 8.280 nan 0.000 0.519 216 A N 0.799 123.060 122.820 -0.932 0.000 1.915 216 A HA -0.362 3.958 4.320 -0.000 0.000 0.220 216 A C 2.374 179.744 177.584 -0.356 0.000 1.198 216 A CA 2.348 53.950 52.037 -0.725 0.000 0.647 216 A CB -0.619 18.298 19.000 -0.139 0.000 0.825 216 A HN 0.460 nan 8.150 nan 0.000 0.456 217 K N -0.978 119.288 120.400 -0.223 0.000 2.113 217 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 217 K C 0.424 176.989 176.600 -0.058 0.000 1.047 217 K CA 1.922 58.153 56.287 -0.093 0.000 0.928 217 K CB -0.212 32.245 32.500 -0.071 0.000 0.716 217 K HN 0.443 nan 8.250 nan 0.000 0.446 218 D N -0.490 119.849 120.400 -0.102 0.000 2.349 218 D HA 0.045 4.685 4.640 -0.000 0.000 0.214 218 D C -0.147 176.191 176.300 0.063 0.000 1.063 218 D CA 0.018 54.008 54.000 -0.016 0.000 0.847 218 D CB -0.009 40.794 40.800 0.005 0.000 0.933 218 D HN -0.008 nan 8.370 nan 0.000 0.513 219 F N 1.631 121.604 119.950 0.038 0.000 2.595 219 F HA 0.052 4.579 4.527 -0.000 0.000 0.359 219 F C 1.300 177.110 175.800 0.016 0.000 1.147 219 F CA -1.054 56.958 58.000 0.020 0.000 1.341 219 F CB 0.101 39.112 39.000 0.017 0.000 1.104 219 F HN -0.189 nan 8.300 nan 0.000 0.603 220 D N 4.086 124.632 120.400 0.243 0.000 2.345 220 D HA 0.147 4.787 4.640 -0.000 0.000 0.247 220 D C -1.464 174.862 176.300 0.043 0.000 1.108 220 D CA -1.379 52.689 54.000 0.114 0.000 0.894 220 D CB 1.097 41.960 40.800 0.105 0.000 1.203 220 D HN 0.112 nan 8.370 nan 0.000 0.430 221 P HA -0.252 nan 4.420 nan 0.000 0.216 221 P C 0.850 177.902 177.300 -0.413 0.000 1.150 221 P CA 1.463 64.527 63.100 -0.059 0.000 0.843 221 P CB -0.012 31.772 31.700 0.141 0.000 0.787 222 A N -0.212 122.256 122.820 -0.586 0.000 1.902 222 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 222 A C 2.508 179.935 177.584 -0.263 0.000 1.181 222 A CA 1.776 53.388 52.037 -0.709 0.000 0.623 222 A CB -1.579 17.145 19.000 -0.459 0.000 0.818 222 A HN 0.079 nan 8.150 nan 0.000 0.443 223 V N -0.397 119.460 119.914 -0.095 0.000 2.358 223 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 223 V C 2.737 178.716 176.094 -0.192 0.000 1.047 223 V CA 2.420 64.669 62.300 -0.085 0.000 1.035 223 V CB -1.178 30.448 31.823 -0.330 0.000 0.658 223 V HN 0.597 nan 8.190 nan 0.000 0.452 224 T N -0.639 113.831 114.554 -0.139 0.000 2.684 224 T HA -0.253 4.097 4.350 -0.000 0.000 0.267 224 T C 1.890 176.562 174.700 -0.047 0.000 1.036 224 T CA 1.928 64.008 62.100 -0.034 0.000 1.148 224 T CB -0.184 68.723 68.868 0.066 0.000 0.863 224 T HN 0.599 nan 8.240 nan 0.000 0.436 225 E N -0.496 119.659 120.200 -0.074 0.000 2.072 225 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 225 E C 2.024 178.597 176.600 -0.045 0.000 0.985 225 E CA 0.770 57.145 56.400 -0.043 0.000 0.801 225 E CB -0.173 29.514 29.700 -0.023 0.000 0.750 225 E HN 0.599 nan 8.360 nan 0.000 0.452 226 Y N 1.300 121.511 120.300 -0.148 0.000 2.097 226 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 226 Y C 2.042 177.815 175.900 -0.210 0.000 1.152 226 Y CA 1.624 59.647 58.100 -0.128 0.000 1.136 226 Y CB -0.196 38.264 38.460 0.000 0.000 0.975 226 Y HN 0.076 nan 8.280 nan 0.000 0.498 227 I N 0.431 120.846 120.570 -0.258 0.000 2.286 227 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 227 I C 2.330 178.213 176.117 -0.390 0.000 1.115 227 I CA 1.599 62.611 61.300 -0.480 0.000 1.392 227 I CB -1.499 36.309 38.000 -0.321 0.000 1.065 227 I HN 0.347 nan 8.210 nan 0.000 0.418 228 Q N 1.375 121.069 119.800 -0.177 0.000 2.135 228 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 228 Q C 2.276 178.256 176.000 -0.033 0.000 0.981 228 Q CA 1.587 57.381 55.803 -0.014 0.000 0.856 228 Q CB -0.080 28.660 28.738 0.004 0.000 0.902 228 Q HN 0.438 nan 8.270 nan 0.000 0.425 229 R N -0.414 119.966 120.500 -0.200 0.000 2.148 229 R HA -0.009 4.331 4.340 -0.000 0.000 0.223 229 R C 1.780 177.885 176.300 -0.325 0.000 1.088 229 R CA 0.833 56.804 56.100 -0.214 0.000 0.985 229 R CB -0.088 30.057 30.300 -0.258 0.000 0.880 229 R HN 0.081 nan 8.270 nan 0.000 0.451 230 K N 1.384 121.457 120.400 -0.546 0.000 2.167 230 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 230 K C 1.795 178.221 176.600 -0.290 0.000 1.052 230 K CA 1.107 57.035 56.287 -0.598 0.000 0.956 230 K CB 0.100 32.028 32.500 -0.954 0.000 0.735 230 K HN 0.211 nan 8.250 nan 0.000 0.451 231 K N -0.536 119.692 120.400 -0.286 0.000 2.098 231 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 231 K C 0.167 176.415 176.600 -0.586 0.000 1.051 231 K CA 0.649 56.718 56.287 -0.363 0.000 0.957 231 K CB 0.201 32.477 32.500 -0.372 0.000 0.738 231 K HN -0.034 nan 8.250 nan 0.000 0.447 232 F N 1.658 121.562 119.950 -0.076 0.000 2.449 232 F HA 0.298 4.825 4.527 0.000 0.000 0.344 232 F C -2.503 173.262 175.800 -0.059 0.000 1.180 232 F CA -2.835 55.137 58.000 -0.048 0.000 1.209 232 F CB 0.752 39.726 39.000 -0.042 0.000 1.440 232 F HN -0.267 nan 8.300 nan 0.000 0.526 233 P HA -0.008 nan 4.420 nan 0.000 0.258 233 P C -1.918 175.406 177.300 0.039 0.000 1.172 233 P CA -0.572 62.542 63.100 0.024 0.000 0.762 233 P CB 0.485 32.205 31.700 0.033 0.000 0.764 234 P HA -0.163 nan 4.420 nan 0.000 0.216 234 P C 0.546 177.860 177.300 0.024 0.000 1.150 234 P CA 1.481 64.592 63.100 0.020 0.000 0.837 234 P CB -0.078 31.625 31.700 0.006 0.000 0.786 235 D N -2.220 118.196 120.400 0.027 0.000 2.395 235 D HA 0.039 4.679 4.640 -0.000 0.000 0.226 235 D C 0.259 176.578 176.300 0.031 0.000 1.146 235 D CA -0.567 53.450 54.000 0.029 0.000 0.830 235 D CB -1.522 39.297 40.800 0.032 0.000 0.958 235 D HN 0.010 nan 8.370 nan 0.000 0.501 236 N N -0.495 118.225 118.700 0.034 0.000 2.708 236 N HA -0.256 4.484 4.740 -0.000 0.000 0.251 236 N C -0.656 174.874 175.510 0.033 0.000 1.123 236 N CA 0.964 54.035 53.050 0.034 0.000 0.739 236 N CB -1.473 37.031 38.487 0.029 0.000 1.113 236 N HN 0.291 nan 8.380 nan 0.000 0.561 237 S N -0.982 114.742 115.700 0.040 0.000 2.614 237 S HA 0.676 5.146 4.470 -0.000 0.000 0.265 237 S C 0.554 175.181 174.600 0.045 0.000 1.303 237 S CA -0.115 58.112 58.200 0.045 0.000 1.000 237 S CB 0.698 63.938 63.200 0.067 0.000 0.935 237 S HN 0.610 nan 8.310 nan 0.000 0.551 238 A N 3.832 126.674 122.820 0.036 0.000 2.511 238 A HA 0.440 4.760 4.320 -0.000 0.000 0.242 238 A C -2.326 175.296 177.584 0.063 0.000 1.069 238 A CA -0.927 51.125 52.037 0.026 0.000 0.763 238 A CB -0.813 18.188 19.000 0.002 0.000 1.001 238 A HN 0.701 nan 8.150 nan 0.000 0.498 239 P HA 0.156 nan 4.420 nan 0.000 0.269 239 P C -0.611 176.801 177.300 0.186 0.000 1.209 239 P CA 0.136 63.285 63.100 0.082 0.000 0.776 239 P CB 0.172 31.850 31.700 -0.037 0.000 0.876 240 Y N 0.773 121.088 120.300 0.025 0.000 2.457 240 Y HA 0.359 4.909 4.550 0.000 0.000 0.341 240 Y C 1.677 177.636 175.900 0.098 0.000 1.240 240 Y CA 0.385 58.542 58.100 0.095 0.000 1.437 240 Y CB -0.157 38.433 38.460 0.218 0.000 1.328 240 Y HN 0.385 nan 8.280 nan 0.000 0.588 241 G N 0.223 109.104 108.800 0.136 0.000 2.476 241 G HA2 0.573 4.533 3.960 -0.000 0.000 0.286 241 G HA3 0.573 4.533 3.960 -0.000 0.000 0.286 241 G C -1.246 173.587 174.900 -0.113 0.000 1.177 241 G CA -0.408 44.698 45.100 0.011 0.000 0.870 241 G HN 0.801 nan 8.290 nan 0.000 0.528 242 A N 1.455 124.141 122.820 -0.223 0.000 2.330 242 A HA 0.895 5.215 4.320 -0.000 0.000 0.327 242 A C -0.142 177.311 177.584 -0.218 0.000 1.155 242 A CA -0.756 51.002 52.037 -0.466 0.000 0.803 242 A CB 1.263 19.964 19.000 -0.499 0.000 1.208 242 A HN 0.539 nan 8.150 nan 0.000 0.477 243 R N 0.786 121.186 120.500 -0.168 0.000 2.548 243 R HA 0.385 4.725 4.340 -0.000 0.000 0.280 243 R C -2.356 174.019 176.300 0.125 0.000 1.061 243 R CA -0.437 55.651 56.100 -0.021 0.000 0.915 243 R CB 1.654 31.940 30.300 -0.024 0.000 1.210 243 R HN 0.776 nan 8.270 nan 0.000 0.442 244 Y N 2.161 122.459 120.300 -0.003 0.000 2.294 244 Y HA 0.168 4.718 4.550 -0.000 0.000 0.329 244 Y C 0.325 176.265 175.900 0.067 0.000 1.135 244 Y CA -0.458 57.679 58.100 0.061 0.000 1.213 244 Y CB 1.022 39.513 38.460 0.052 0.000 1.141 244 Y HN 0.333 nan 8.280 nan 0.000 0.446 245 V N 3.494 123.219 119.914 -0.314 0.000 2.488 245 V HA 0.055 4.175 4.120 -0.000 0.000 0.246 245 V C 1.754 177.646 176.094 -0.336 0.000 1.046 245 V CA 2.122 64.281 62.300 -0.234 0.000 1.053 245 V CB -0.651 31.083 31.823 -0.149 0.000 0.679 245 V HN 1.213 nan 8.190 nan 0.000 0.458 246 G N -0.406 107.980 108.800 -0.690 0.000 2.195 246 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.224 246 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.224 246 G C 0.304 175.123 174.900 -0.135 0.000 0.990 246 G CA 0.172 45.026 45.100 -0.410 0.000 0.639 246 G HN 0.495 nan 8.290 nan 0.000 0.514 247 S N 0.439 116.047 115.700 -0.152 0.000 2.530 247 S HA 0.560 5.030 4.470 -0.000 0.000 0.322 247 S C 1.111 175.636 174.600 -0.126 0.000 1.085 247 S CA 0.173 58.329 58.200 -0.073 0.000 1.096 247 S CB 1.491 64.659 63.200 -0.052 0.000 0.988 247 S HN 0.424 nan 8.310 nan 0.000 0.466 248 M N 4.146 123.688 119.600 -0.097 0.000 2.082 248 M HA -0.125 4.355 4.480 -0.000 0.000 0.258 248 M C 1.274 177.360 176.300 -0.357 0.000 1.069 248 M CA 2.145 57.302 55.300 -0.239 0.000 1.102 248 M CB -0.275 32.239 32.600 -0.143 0.000 1.336 248 M HN 0.557 nan 8.290 nan 0.000 0.404 249 V N 0.898 120.649 119.914 -0.273 0.000 2.407 249 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 249 V C 2.713 178.615 176.094 -0.319 0.000 1.055 249 V CA 1.891 63.959 62.300 -0.387 0.000 1.049 249 V CB -1.683 29.976 31.823 -0.274 0.000 0.662 249 V HN 0.672 nan 8.190 nan 0.000 0.455 250 A N -0.184 122.523 122.820 -0.189 0.000 1.873 250 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 250 A C 2.073 179.594 177.584 -0.105 0.000 1.186 250 A CA 1.808 53.786 52.037 -0.097 0.000 0.616 250 A CB -0.577 18.384 19.000 -0.065 0.000 0.823 250 A HN 0.523 nan 8.150 nan 0.000 0.442 251 D N -0.226 120.056 120.400 -0.196 0.000 2.117 251 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 251 D C 2.095 178.244 176.300 -0.253 0.000 0.987 251 D CA 1.483 55.372 54.000 -0.185 0.000 0.829 251 D CB -0.293 40.384 40.800 -0.205 0.000 0.961 251 D HN 0.204 nan 8.370 nan 0.000 0.460 252 V N 0.700 120.347 119.914 -0.445 0.000 2.358 252 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 252 V C 2.330 178.320 176.094 -0.173 0.000 1.047 252 V CA 1.617 63.694 62.300 -0.372 0.000 1.035 252 V CB -0.512 31.023 31.823 -0.480 0.000 0.658 252 V HN 0.214 nan 8.190 nan 0.000 0.452 253 H N 0.498 119.416 119.070 -0.255 0.000 2.353 253 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 253 H C 2.447 177.780 175.328 0.008 0.000 1.090 253 H CA 2.190 58.196 56.048 -0.070 0.000 1.327 253 H CB -0.111 29.636 29.762 -0.026 0.000 1.383 253 H HN 0.224 nan 8.280 nan 0.000 0.508 254 R N -0.509 119.982 120.500 -0.014 0.000 2.096 254 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 254 R C 1.825 178.156 176.300 0.052 0.000 1.127 254 R CA 1.844 57.976 56.100 0.054 0.000 0.968 254 R CB -0.288 30.078 30.300 0.109 0.000 0.861 254 R HN 0.370 nan 8.270 nan 0.000 0.440 255 T N 1.888 116.457 114.554 0.025 0.000 2.708 255 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 255 T C 1.696 176.398 174.700 0.003 0.000 1.037 255 T CA 1.370 63.503 62.100 0.055 0.000 1.146 255 T CB -0.267 68.643 68.868 0.071 0.000 0.865 255 T HN 0.176 nan 8.240 nan 0.000 0.435 256 L N 1.232 122.419 121.223 -0.061 0.000 2.017 256 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 256 L C 2.404 179.175 176.870 -0.165 0.000 1.073 256 L CA 1.597 56.384 54.840 -0.088 0.000 0.745 256 L CB -0.683 41.338 42.059 -0.065 0.000 0.894 256 L HN 0.082 nan 8.230 nan 0.000 0.432 257 V N -1.405 118.334 119.914 -0.292 0.000 2.323 257 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 257 V C 1.993 177.820 176.094 -0.444 0.000 1.041 257 V CA 1.796 63.849 62.300 -0.413 0.000 1.025 257 V CB -0.686 30.792 31.823 -0.575 0.000 0.656 257 V HN 0.453 nan 8.190 nan 0.000 0.451 258 Y N 0.070 120.316 120.300 -0.090 0.000 2.458 258 Y HA 0.509 5.059 4.550 -0.000 0.000 0.254 258 Y C 1.414 177.292 175.900 -0.037 0.000 1.120 258 Y CA 0.394 58.460 58.100 -0.056 0.000 1.282 258 Y CB 0.163 38.595 38.460 -0.048 0.000 1.109 258 Y HN 0.358 nan 8.280 nan 0.000 0.526 259 G N -0.410 108.442 108.800 0.087 0.000 2.757 259 G HA2 0.319 4.279 3.960 -0.000 0.000 0.638 259 G HA3 0.319 4.279 3.960 -0.000 0.000 0.638 259 G C 0.131 175.103 174.900 0.120 0.000 1.344 259 G CA -0.479 44.668 45.100 0.078 0.000 0.855 259 G HN 1.116 nan 8.290 nan 0.000 0.537 260 G N -1.280 107.605 108.800 0.142 0.000 2.337 260 G HA2 0.429 4.389 3.960 -0.000 0.000 0.197 260 G HA3 0.429 4.389 3.960 -0.000 0.000 0.197 260 G C -0.549 174.494 174.900 0.239 0.000 1.238 260 G CA 0.159 45.393 45.100 0.224 0.000 1.119 260 G HN 2.221 nan 8.290 nan 0.000 0.514 261 I N -0.503 120.238 120.570 0.284 0.000 2.722 261 I HA 0.751 4.921 4.170 -0.000 0.000 0.295 261 I C -1.533 174.738 176.117 0.256 0.000 1.161 261 I CA -1.240 60.200 61.300 0.233 0.000 1.032 261 I CB 1.909 40.037 38.000 0.213 0.000 1.244 261 I HN 0.790 nan 8.210 nan 0.000 0.421 262 F N 7.878 127.862 119.950 0.057 0.000 2.507 262 F HA 0.766 5.293 4.527 -0.000 0.000 0.325 262 F C -1.926 173.870 175.800 -0.006 0.000 1.116 262 F CA -0.562 57.477 58.000 0.066 0.000 0.930 262 F CB 1.390 40.432 39.000 0.069 0.000 1.146 262 F HN 0.181 nan 8.300 nan 0.000 0.447 263 L N 6.694 127.353 121.223 -0.940 0.000 2.401 263 L HA 0.442 4.782 4.340 -0.000 0.000 0.266 263 L C -1.604 174.803 176.870 -0.771 0.000 0.991 263 L CA -0.774 53.613 54.840 -0.754 0.000 0.818 263 L CB 1.934 43.670 42.059 -0.538 0.000 1.321 263 L HN 0.597 nan 8.230 nan 0.000 0.413 264 Y N 3.778 123.790 120.300 -0.481 0.000 2.516 264 Y HA 0.396 4.946 4.550 -0.000 0.000 0.329 264 Y C -2.661 173.150 175.900 -0.149 0.000 1.095 264 Y CA -2.204 55.760 58.100 -0.225 0.000 1.213 264 Y CB 0.915 39.344 38.460 -0.051 0.000 1.109 264 Y HN 0.388 nan 8.280 nan 0.000 0.630 265 P HA 0.376 nan 4.420 nan 0.000 0.276 265 P C -0.706 176.651 177.300 0.096 0.000 1.261 265 P CA -0.346 62.759 63.100 0.007 0.000 0.800 265 P CB 1.454 33.111 31.700 -0.071 0.000 1.066 266 A N 1.445 124.314 122.820 0.081 0.000 2.289 266 A HA 0.342 4.662 4.320 -0.000 0.000 0.298 266 A C 0.824 178.458 177.584 0.083 0.000 1.208 266 A CA -0.519 51.562 52.037 0.075 0.000 0.845 266 A CB -0.653 18.386 19.000 0.065 0.000 1.125 266 A HN 0.691 nan 8.150 nan 0.000 0.517 267 N N 2.774 121.505 118.700 0.052 0.000 2.440 267 N HA 0.187 4.927 4.740 -0.000 0.000 0.264 267 N C 0.673 176.215 175.510 0.052 0.000 1.328 267 N CA 0.505 53.594 53.050 0.065 0.000 0.882 267 N CB 0.052 38.542 38.487 0.005 0.000 1.122 267 N HN 0.495 nan 8.380 nan 0.000 0.422 268 K N -1.235 119.186 120.400 0.034 0.000 2.370 268 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 268 K C 1.093 177.707 176.600 0.024 0.000 1.070 268 K CA 0.390 56.697 56.287 0.034 0.000 0.998 268 K CB 0.297 32.818 32.500 0.035 0.000 0.911 268 K HN 0.411 nan 8.250 nan 0.000 0.533 269 K N -0.373 120.036 120.400 0.014 0.000 2.354 269 K HA 0.200 4.520 4.320 -0.000 0.000 0.194 269 K C 0.587 177.191 176.600 0.008 0.000 1.045 269 K CA 0.334 56.629 56.287 0.014 0.000 1.026 269 K CB 0.713 33.224 32.500 0.019 0.000 0.866 269 K HN -0.246 nan 8.250 nan 0.000 0.530 270 S N 3.131 118.830 115.700 -0.001 0.000 2.257 270 S HA 0.228 4.697 4.470 -0.000 0.000 0.191 270 S C -2.039 172.570 174.600 0.015 0.000 1.386 270 S CA -1.183 57.017 58.200 -0.000 0.000 1.233 270 S CB 0.930 64.120 63.200 -0.017 0.000 1.138 270 S HN 0.198 nan 8.310 nan 0.000 0.483 271 P HA -0.089 nan 4.420 nan 0.000 0.222 271 P C 0.203 177.522 177.300 0.033 0.000 1.142 271 P CA 1.176 64.296 63.100 0.033 0.000 0.788 271 P CB 0.053 31.771 31.700 0.030 0.000 0.767 272 N N -0.781 117.930 118.700 0.019 0.000 2.275 272 N HA 0.326 5.066 4.740 -0.000 0.000 0.236 272 N C 0.678 176.188 175.510 -0.000 0.000 1.154 272 N CA 0.660 53.716 53.050 0.010 0.000 0.866 272 N CB 0.599 39.087 38.487 0.002 0.000 1.093 272 N HN 0.116 nan 8.380 nan 0.000 0.515 273 G N 1.003 109.810 108.800 0.012 0.000 2.750 273 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.228 273 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.228 273 G C 0.317 175.185 174.900 -0.052 0.000 1.367 273 G CA 0.119 45.226 45.100 0.012 0.000 0.871 273 G HN 0.267 nan 8.290 nan 0.000 0.560 274 K N -1.095 119.200 120.400 -0.177 0.000 2.403 274 K HA 0.252 4.572 4.320 -0.000 0.000 0.199 274 K C 1.317 177.743 176.600 -0.291 0.000 1.199 274 K CA -0.090 56.033 56.287 -0.272 0.000 0.924 274 K CB 0.059 32.295 32.500 -0.440 0.000 1.137 274 K HN 0.521 nan 8.250 nan 0.000 0.510 275 L N 3.016 124.022 121.223 -0.362 0.000 2.467 275 L HA 0.154 4.494 4.340 -0.000 0.000 0.270 275 L C 0.255 177.041 176.870 -0.139 0.000 1.205 275 L CA -0.463 54.250 54.840 -0.212 0.000 0.828 275 L CB 0.249 42.223 42.059 -0.142 0.000 1.101 275 L HN 0.009 nan 8.230 nan 0.000 0.479 276 R N 0.975 121.391 120.500 -0.139 0.000 2.340 276 R HA 0.129 4.469 4.340 -0.000 0.000 0.300 276 R C 0.620 176.745 176.300 -0.292 0.000 1.069 276 R CA -0.405 55.541 56.100 -0.256 0.000 0.984 276 R CB 0.791 30.811 30.300 -0.466 0.000 1.003 276 R HN 0.467 nan 8.270 nan 0.000 0.459 277 L N 3.519 124.592 121.223 -0.250 0.000 2.027 277 L HA -0.068 4.272 4.340 -0.000 0.000 0.206 277 L C 1.156 177.908 176.870 -0.196 0.000 1.074 277 L CA 1.803 56.538 54.840 -0.174 0.000 0.745 277 L CB -0.420 41.571 42.059 -0.113 0.000 0.898 277 L HN 0.655 nan 8.230 nan 0.000 0.433 278 L N -0.909 120.129 121.223 -0.308 0.000 2.056 278 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 278 L C 1.764 178.582 176.870 -0.087 0.000 1.078 278 L CA 1.813 56.545 54.840 -0.180 0.000 0.749 278 L CB -0.880 41.095 42.059 -0.140 0.000 0.901 278 L HN 0.612 nan 8.230 nan 0.000 0.433 279 Y N -4.191 116.132 120.300 0.037 0.000 2.612 279 Y HA 0.469 5.019 4.550 -0.000 0.000 0.250 279 Y C 1.328 177.254 175.900 0.044 0.000 1.175 279 Y CA -0.653 57.479 58.100 0.053 0.000 1.205 279 Y CB -0.589 37.892 38.460 0.036 0.000 1.201 279 Y HN 0.111 nan 8.280 nan 0.000 0.532 280 E N -0.550 119.652 120.200 0.004 0.000 2.905 280 E HA 0.071 4.421 4.350 -0.000 0.000 0.197 280 E C 1.332 177.928 176.600 -0.005 0.000 1.016 280 E CA 0.729 57.148 56.400 0.032 0.000 1.307 280 E CB -0.248 29.463 29.700 0.018 0.000 1.255 280 E HN 0.317 nan 8.360 nan 0.000 0.527 281 C N 1.585 120.865 119.300 -0.034 0.000 2.473 281 C HA -0.030 4.430 4.460 -0.000 0.000 0.279 281 C C 2.457 177.457 174.990 0.016 0.000 1.250 281 C CA 0.982 59.997 59.018 -0.005 0.000 1.713 281 C CB -1.246 26.482 27.740 -0.020 0.000 2.066 281 C HN 0.459 nan 8.230 nan 0.000 0.474 282 N N 1.082 119.790 118.700 0.014 0.000 2.069 282 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 282 N C -1.040 174.501 175.510 0.052 0.000 1.031 282 N CA 1.472 54.551 53.050 0.048 0.000 0.852 282 N CB -0.831 37.700 38.487 0.073 0.000 1.018 282 N HN 0.426 nan 8.380 nan 0.000 0.423 283 P HA -0.134 nan 4.420 nan 0.000 0.215 283 P C 1.177 178.511 177.300 0.056 0.000 1.157 283 P CA 1.240 64.336 63.100 -0.008 0.000 0.868 283 P CB 0.107 31.778 31.700 -0.048 0.000 0.788 284 M N -1.325 118.300 119.600 0.042 0.000 2.229 284 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 284 M C 2.075 178.414 176.300 0.064 0.000 1.063 284 M CA 1.485 56.811 55.300 0.044 0.000 1.114 284 M CB -1.956 30.626 32.600 -0.029 0.000 1.387 284 M HN -0.115 nan 8.290 nan 0.000 0.420 285 A N -0.890 121.974 122.820 0.074 0.000 1.930 285 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 285 A C 2.156 179.801 177.584 0.102 0.000 1.175 285 A CA 1.187 53.269 52.037 0.076 0.000 0.627 285 A CB -1.029 18.016 19.000 0.074 0.000 0.815 285 A HN 0.468 nan 8.150 nan 0.000 0.443 286 Y N 0.534 120.829 120.300 -0.008 0.000 2.200 286 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 286 Y C 2.352 178.242 175.900 -0.015 0.000 1.137 286 Y CA 1.831 59.921 58.100 -0.017 0.000 1.163 286 Y CB -0.255 38.178 38.460 -0.045 0.000 0.988 286 Y HN 0.068 nan 8.280 nan 0.000 0.518 287 V N 0.028 119.981 119.914 0.066 0.000 2.343 287 V HA -0.346 3.774 4.120 -0.000 0.000 0.247 287 V C 2.409 178.475 176.094 -0.048 0.000 1.051 287 V CA 1.911 64.204 62.300 -0.012 0.000 1.036 287 V CB -0.605 31.275 31.823 0.095 0.000 0.654 287 V HN 0.415 nan 8.190 nan 0.000 0.451 288 M N -0.543 119.052 119.600 -0.008 0.000 2.086 288 M HA -0.168 4.311 4.480 -0.000 0.000 0.261 288 M C 2.204 178.475 176.300 -0.048 0.000 1.067 288 M CA 1.730 57.023 55.300 -0.012 0.000 1.116 288 M CB -1.132 31.476 32.600 0.015 0.000 1.348 288 M HN 0.418 nan 8.290 nan 0.000 0.407 289 E N -0.212 119.945 120.200 -0.071 0.000 2.110 289 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 289 E C 1.938 178.455 176.600 -0.138 0.000 0.988 289 E CA 0.775 57.123 56.400 -0.087 0.000 0.804 289 E CB 0.092 29.748 29.700 -0.073 0.000 0.745 289 E HN 0.274 nan 8.360 nan 0.000 0.458 290 K N -0.022 120.236 120.400 -0.236 0.000 2.283 290 K HA -0.042 4.278 4.320 -0.000 0.000 0.202 290 K C 1.516 178.039 176.600 -0.129 0.000 1.048 290 K CA 0.747 56.892 56.287 -0.235 0.000 0.948 290 K CB 0.083 32.365 32.500 -0.363 0.000 0.742 290 K HN 0.045 nan 8.250 nan 0.000 0.458 291 A N -0.100 122.660 122.820 -0.099 0.000 2.345 291 A HA 0.357 4.676 4.320 -0.000 0.000 0.225 291 A C 1.175 178.732 177.584 -0.046 0.000 1.243 291 A CA 0.703 52.701 52.037 -0.065 0.000 0.875 291 A CB -0.054 18.916 19.000 -0.051 0.000 0.929 291 A HN 0.309 nan 8.150 nan 0.000 0.502 292 G N -1.805 106.967 108.800 -0.046 0.000 2.141 292 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.242 292 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.242 292 G C 0.660 175.552 174.900 -0.013 0.000 0.982 292 G CA 0.335 45.419 45.100 -0.027 0.000 0.662 292 G HN 1.319 nan 8.290 nan 0.000 0.527 293 G N -1.253 107.539 108.800 -0.014 0.000 2.642 293 G HA2 0.809 4.768 3.960 -0.000 0.000 0.291 293 G HA3 0.809 4.768 3.960 -0.000 0.000 0.291 293 G C -0.197 174.706 174.900 0.006 0.000 1.345 293 G CA -0.824 44.279 45.100 0.004 0.000 1.043 293 G HN 0.386 nan 8.290 nan 0.000 0.528 294 M N -0.711 118.900 119.600 0.017 0.000 2.619 294 M HA 0.628 5.108 4.480 -0.000 0.000 0.297 294 M C -0.874 175.435 176.300 0.016 0.000 1.229 294 M CA -0.820 54.489 55.300 0.015 0.000 0.860 294 M CB 2.906 35.518 32.600 0.019 0.000 1.741 294 M HN 0.634 nan 8.290 nan 0.000 0.462 295 A N 1.351 124.178 122.820 0.012 0.000 2.530 295 A HA 0.667 4.987 4.320 -0.000 0.000 0.279 295 A C -0.941 176.640 177.584 -0.006 0.000 1.109 295 A CA -0.523 51.520 52.037 0.009 0.000 0.763 295 A CB 1.473 20.490 19.000 0.028 0.000 1.257 295 A HN 0.706 nan 8.150 nan 0.000 0.424 296 T N 0.246 114.778 114.554 -0.036 0.000 2.924 296 T HA 0.599 4.949 4.350 -0.000 0.000 0.291 296 T C 1.197 175.847 174.700 -0.084 0.000 1.045 296 T CA 0.465 62.534 62.100 -0.051 0.000 1.015 296 T CB 1.428 70.266 68.868 -0.050 0.000 1.103 296 T HN 1.101 nan 8.240 nan 0.000 0.496 297 T N -0.462 114.041 114.554 -0.085 0.000 3.060 297 T HA 0.439 4.789 4.350 -0.000 0.000 0.249 297 T C 1.544 176.142 174.700 -0.170 0.000 1.079 297 T CA 0.915 62.960 62.100 -0.091 0.000 1.013 297 T CB 0.079 68.917 68.868 -0.050 0.000 0.975 297 T HN 1.326 nan 8.240 nan 0.000 0.518 298 G N 1.756 110.398 108.800 -0.263 0.000 2.376 298 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.208 298 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.208 298 G C 0.972 175.490 174.900 -0.637 0.000 1.032 298 G CA 0.200 44.868 45.100 -0.720 0.000 0.641 298 G HN 0.487 nan 8.290 nan 0.000 0.503 299 K N 0.959 121.232 120.400 -0.212 0.000 2.308 299 K HA 0.296 4.616 4.320 -0.000 0.000 0.197 299 K C 0.849 177.447 176.600 -0.003 0.000 1.049 299 K CA 1.147 57.434 56.287 -0.001 0.000 0.991 299 K CB 0.428 32.972 32.500 0.073 0.000 0.836 299 K HN 0.727 nan 8.250 nan 0.000 0.500 300 E N -0.441 119.742 120.200 -0.028 0.000 2.437 300 E HA 0.460 4.810 4.350 -0.000 0.000 0.280 300 E C -1.613 174.979 176.600 -0.013 0.000 1.044 300 E CA -1.073 55.322 56.400 -0.008 0.000 0.826 300 E CB 1.024 30.728 29.700 0.007 0.000 1.358 300 E HN -0.064 nan 8.360 nan 0.000 0.459 301 A N 1.241 124.063 122.820 0.002 0.000 2.488 301 A HA 0.285 4.605 4.320 -0.000 0.000 0.249 301 A C 1.228 178.820 177.584 0.014 0.000 1.083 301 A CA -0.244 51.798 52.037 0.009 0.000 0.768 301 A CB 0.435 19.448 19.000 0.021 0.000 1.017 301 A HN 0.501 nan 8.150 nan 0.000 0.496 302 V N 3.461 123.383 119.914 0.013 0.000 2.317 302 V HA -0.306 3.814 4.120 -0.000 0.000 0.251 302 V C 2.325 178.441 176.094 0.037 0.000 1.065 302 V CA 2.443 64.754 62.300 0.018 0.000 1.049 302 V CB -0.979 30.857 31.823 0.022 0.000 0.651 302 V HN 0.840 nan 8.190 nan 0.000 0.450 303 L N -0.287 120.970 121.223 0.057 0.000 2.362 303 L HA -0.126 4.214 4.340 -0.000 0.000 0.219 303 L C 1.799 178.711 176.870 0.070 0.000 1.134 303 L CA 1.033 55.924 54.840 0.084 0.000 0.807 303 L CB -0.512 41.617 42.059 0.117 0.000 0.927 303 L HN 0.371 nan 8.230 nan 0.000 0.447 304 D N -0.784 119.644 120.400 0.047 0.000 2.350 304 D HA 0.066 4.706 4.640 -0.000 0.000 0.213 304 D C 0.617 176.931 176.300 0.023 0.000 1.031 304 D CA 0.256 54.278 54.000 0.037 0.000 0.861 304 D CB 0.521 41.339 40.800 0.031 0.000 0.926 304 D HN 0.011 nan 8.370 nan 0.000 0.520 305 V N 2.336 122.261 119.914 0.018 0.000 2.585 305 V HA 0.025 4.144 4.120 -0.000 0.000 0.296 305 V C 0.802 176.894 176.094 -0.003 0.000 1.035 305 V CA -0.030 62.273 62.300 0.006 0.000 1.084 305 V CB 0.982 32.804 31.823 -0.001 0.000 0.953 305 V HN -0.013 nan 8.190 nan 0.000 0.483 306 I N 8.204 128.768 120.570 -0.009 0.000 2.291 306 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 306 I C -1.744 174.354 176.117 -0.031 0.000 1.064 306 I CA -1.607 59.680 61.300 -0.022 0.000 1.269 306 I CB 1.218 39.208 38.000 -0.017 0.000 1.418 306 I HN 0.495 nan 8.210 nan 0.000 0.485 307 P HA 0.130 nan 4.420 nan 0.000 0.275 307 P C 0.333 177.604 177.300 -0.049 0.000 1.228 307 P CA -0.131 62.938 63.100 -0.053 0.000 0.786 307 P CB 1.342 32.998 31.700 -0.074 0.000 0.927 308 T N -3.178 111.352 114.554 -0.039 0.000 2.975 308 T HA 0.175 4.525 4.350 -0.000 0.000 0.261 308 T C -0.025 174.660 174.700 -0.026 0.000 0.984 308 T CA -0.048 62.034 62.100 -0.029 0.000 0.911 308 T CB 0.013 68.871 68.868 -0.017 0.000 1.127 308 T HN 0.424 nan 8.240 nan 0.000 0.514 309 D N 1.042 121.422 120.400 -0.033 0.000 2.964 309 D HA 0.282 4.922 4.640 -0.000 0.000 0.234 309 D C 1.144 177.401 176.300 -0.072 0.000 1.223 309 D CA -1.008 52.976 54.000 -0.028 0.000 0.889 309 D CB 1.592 42.394 40.800 0.003 0.000 1.609 309 D HN 0.252 nan 8.370 nan 0.000 0.523 310 I N 0.901 121.399 120.570 -0.120 0.000 2.567 310 I HA -0.089 4.081 4.170 -0.000 0.000 0.257 310 I C 0.417 176.312 176.117 -0.371 0.000 1.184 310 I CA 1.060 62.213 61.300 -0.246 0.000 1.451 310 I CB -0.121 37.695 38.000 -0.306 0.000 1.089 310 I HN 0.279 nan 8.210 nan 0.000 0.441 311 H N 2.153 121.227 119.070 0.006 0.000 2.528 311 H HA 0.239 4.795 4.556 -0.000 0.000 0.282 311 H C 0.255 175.548 175.328 -0.059 0.000 1.097 311 H CA -0.326 55.722 56.048 -0.001 0.000 1.121 311 H CB -0.007 29.789 29.762 0.056 0.000 1.590 311 H HN 0.624 nan 8.280 nan 0.000 0.553 312 Q N 1.178 120.972 119.800 -0.009 0.000 2.392 312 Q HA 0.206 4.546 4.340 -0.000 0.000 0.262 312 Q C -0.323 175.641 176.000 -0.060 0.000 1.003 312 Q CA -0.154 55.636 55.803 -0.022 0.000 0.888 312 Q CB 1.380 30.099 28.738 -0.031 0.000 1.260 312 Q HN 0.190 nan 8.270 nan 0.000 0.435 313 R N 0.642 121.115 120.500 -0.044 0.000 2.546 313 R HA 0.759 5.099 4.340 -0.000 0.000 0.266 313 R C -0.906 175.360 176.300 -0.056 0.000 1.086 313 R CA -0.210 55.852 56.100 -0.064 0.000 1.160 313 R CB 1.399 31.667 30.300 -0.053 0.000 1.138 313 R HN 0.795 nan 8.270 nan 0.000 0.567 314 A N 1.624 124.408 122.820 -0.060 0.000 2.540 314 A HA 0.514 4.834 4.320 -0.000 0.000 0.297 314 A C -2.746 174.822 177.584 -0.027 0.000 1.056 314 A CA -1.636 50.379 52.037 -0.038 0.000 0.700 314 A CB 1.698 20.673 19.000 -0.041 0.000 1.280 314 A HN 0.387 nan 8.150 nan 0.000 0.398 315 P HA 0.473 nan 4.420 nan 0.000 0.274 315 P C -0.800 176.491 177.300 -0.015 0.000 1.231 315 P CA -0.308 62.794 63.100 0.003 0.000 0.790 315 P CB 1.350 33.053 31.700 0.006 0.000 0.951 316 V N 3.520 123.426 119.914 -0.013 0.000 2.817 316 V HA 0.558 4.678 4.120 -0.000 0.000 0.303 316 V C -1.703 174.325 176.094 -0.110 0.000 1.151 316 V CA -0.591 61.695 62.300 -0.024 0.000 0.929 316 V CB 1.676 33.541 31.823 0.070 0.000 1.030 316 V HN 0.225 nan 8.190 nan 0.000 0.427 317 I N 7.766 128.229 120.570 -0.179 0.000 2.468 317 I HA 0.702 4.872 4.170 -0.000 0.000 0.285 317 I C -0.642 175.394 176.117 -0.135 0.000 1.039 317 I CA -0.193 60.915 61.300 -0.320 0.000 1.074 317 I CB 1.670 39.223 38.000 -0.745 0.000 1.228 317 I HN 0.670 nan 8.210 nan 0.000 0.436 318 L N 4.035 125.252 121.223 -0.010 0.000 2.341 318 L HA 1.185 5.525 4.340 -0.000 0.000 0.254 318 L C 0.115 177.036 176.870 0.085 0.000 1.040 318 L CA -0.443 54.427 54.840 0.050 0.000 0.837 318 L CB 1.536 43.653 42.059 0.096 0.000 1.425 318 L HN 0.770 nan 8.230 nan 0.000 0.414 319 G N -0.822 108.021 108.800 0.072 0.000 2.250 319 G HA2 0.132 4.092 3.960 -0.000 0.000 0.252 319 G HA3 0.132 4.092 3.960 -0.000 0.000 0.252 319 G C -1.070 173.873 174.900 0.071 0.000 1.325 319 G CA -0.427 44.725 45.100 0.087 0.000 1.091 319 G HN 0.856 nan 8.290 nan 0.000 0.476 320 S N 3.270 119.024 115.700 0.090 0.000 2.563 320 S HA 0.291 4.761 4.470 -0.000 0.000 0.294 320 S C -0.481 174.167 174.600 0.080 0.000 1.279 320 S CA 0.213 58.462 58.200 0.081 0.000 1.069 320 S CB 1.483 64.745 63.200 0.104 0.000 0.828 320 S HN 0.583 nan 8.310 nan 0.000 0.497 321 P HA -0.189 nan 4.420 nan 0.000 0.214 321 P C 0.672 178.016 177.300 0.073 0.000 1.163 321 P CA 1.409 64.542 63.100 0.055 0.000 0.889 321 P CB 0.055 31.779 31.700 0.039 0.000 0.790 322 D N -0.403 120.048 120.400 0.084 0.000 2.149 322 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 322 D C 1.770 178.154 176.300 0.139 0.000 0.990 322 D CA 1.068 55.129 54.000 0.101 0.000 0.839 322 D CB -0.691 40.170 40.800 0.101 0.000 0.948 322 D HN 0.209 nan 8.370 nan 0.000 0.460 323 D N -0.418 120.082 120.400 0.167 0.000 2.123 323 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 323 D C 2.239 178.639 176.300 0.166 0.000 0.976 323 D CA 0.447 54.583 54.000 0.226 0.000 0.831 323 D CB 0.021 40.984 40.800 0.272 0.000 0.974 323 D HN 0.100 nan 8.370 nan 0.000 0.469 324 V N 1.372 121.346 119.914 0.100 0.000 2.379 324 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 324 V C 2.500 178.648 176.094 0.090 0.000 1.044 324 V CA 0.837 63.170 62.300 0.056 0.000 1.036 324 V CB -0.297 31.544 31.823 0.031 0.000 0.664 324 V HN 0.136 nan 8.190 nan 0.000 0.453 325 L N 0.204 121.476 121.223 0.082 0.000 2.043 325 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 325 L C 2.499 179.415 176.870 0.076 0.000 1.075 325 L CA 2.010 56.891 54.840 0.069 0.000 0.752 325 L CB -1.301 40.795 42.059 0.063 0.000 0.891 325 L HN 0.488 nan 8.230 nan 0.000 0.432 326 E N -1.171 119.101 120.200 0.120 0.000 2.077 326 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 326 E C 2.284 178.966 176.600 0.137 0.000 0.989 326 E CA 1.177 57.671 56.400 0.157 0.000 0.800 326 E CB -0.188 29.660 29.700 0.247 0.000 0.746 326 E HN 0.376 nan 8.360 nan 0.000 0.452 327 F N 1.268 121.140 119.950 -0.130 0.000 2.102 327 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 327 F C 1.912 177.618 175.800 -0.157 0.000 1.105 327 F CA 1.318 59.044 58.000 -0.457 0.000 1.239 327 F CB -0.287 38.216 39.000 -0.828 0.000 0.991 327 F HN -0.018 nan 8.300 nan 0.000 0.474 328 L N 0.378 121.501 121.223 -0.167 0.000 2.127 328 L HA -0.246 4.094 4.340 -0.000 0.000 0.211 328 L C 2.627 179.434 176.870 -0.105 0.000 1.089 328 L CA 1.609 56.357 54.840 -0.154 0.000 0.757 328 L CB -0.743 41.314 42.059 -0.003 0.000 0.899 328 L HN 0.204 nan 8.230 nan 0.000 0.434 329 K N 0.135 120.493 120.400 -0.069 0.000 2.025 329 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 329 K C 2.019 178.590 176.600 -0.048 0.000 1.049 329 K CA 1.426 57.698 56.287 -0.026 0.000 0.933 329 K CB 0.045 32.552 32.500 0.011 0.000 0.714 329 K HN 0.096 nan 8.250 nan 0.000 0.438 330 V N 0.738 120.592 119.914 -0.099 0.000 2.343 330 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 330 V C 2.139 178.149 176.094 -0.141 0.000 1.051 330 V CA 1.880 64.128 62.300 -0.088 0.000 1.036 330 V CB -0.690 31.069 31.823 -0.108 0.000 0.654 330 V HN 0.368 nan 8.190 nan 0.000 0.451 331 Y N 1.375 121.365 120.300 -0.516 0.000 2.165 331 Y HA -0.259 4.291 4.550 -0.000 0.000 0.286 331 Y C 2.556 178.357 175.900 -0.165 0.000 1.155 331 Y CA 2.180 60.008 58.100 -0.454 0.000 1.164 331 Y CB -0.161 37.917 38.460 -0.637 0.000 0.978 331 Y HN 0.367 nan 8.280 nan 0.000 0.513 332 E N -0.053 120.129 120.200 -0.030 0.000 2.150 332 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 332 E C 2.110 178.665 176.600 -0.074 0.000 0.985 332 E CA 1.032 57.406 56.400 -0.044 0.000 0.814 332 E CB -0.173 29.537 29.700 0.017 0.000 0.752 332 E HN 0.419 nan 8.360 nan 0.000 0.466 333 K N 0.611 120.993 120.400 -0.030 0.000 2.211 333 K HA -0.152 4.167 4.320 -0.000 0.000 0.203 333 K C 0.971 177.493 176.600 -0.131 0.000 1.050 333 K CA 1.170 57.429 56.287 -0.047 0.000 0.945 333 K CB 0.045 32.545 32.500 0.001 0.000 0.732 333 K HN 0.183 nan 8.250 nan 0.000 0.451 334 H N -0.689 118.256 119.070 -0.207 0.000 2.529 334 H HA 0.189 4.745 4.556 -0.000 0.000 0.277 334 H C 0.250 175.419 175.328 -0.265 0.000 1.004 334 H CA -0.114 55.806 56.048 -0.213 0.000 1.167 334 H CB 0.663 30.294 29.762 -0.219 0.000 1.445 334 H HN -0.003 nan 8.280 nan 0.000 0.554 335 S N 0.000 115.582 115.700 -0.196 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.071 58.200 -0.215 0.000 1.107 335 S CB 0.000 63.043 63.200 -0.261 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517