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_C 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 0.029 0.000 2.045 9 D CA 0.000 54.014 54.000 0.023 0.000 0.868 9 D CB 0.000 40.816 40.800 0.026 0.000 0.688 10 V N 1.145 121.077 119.914 0.031 0.000 3.032 10 V HA 0.388 4.508 4.120 -0.000 0.000 0.307 10 V C 0.318 176.450 176.094 0.063 0.000 1.097 10 V CA -0.089 62.235 62.300 0.040 0.000 1.191 10 V CB 0.806 32.653 31.823 0.040 0.000 0.964 10 V HN 0.594 nan 8.190 nan 0.000 0.494 11 N N 0.539 119.289 118.700 0.084 0.000 2.264 11 N HA 0.665 5.405 4.740 -0.000 0.000 0.288 11 N C -0.760 174.861 175.510 0.186 0.000 1.094 11 N CA -0.208 52.925 53.050 0.138 0.000 0.817 11 N CB 2.231 40.812 38.487 0.156 0.000 1.604 11 N HN 1.139 nan 8.380 nan 0.000 0.473 12 T N -0.178 114.504 114.554 0.212 0.000 2.942 12 T HA 0.268 4.618 4.350 -0.000 0.000 0.289 12 T C 1.005 175.840 174.700 0.226 0.000 1.044 12 T CA -0.739 61.495 62.100 0.225 0.000 1.023 12 T CB 1.458 70.407 68.868 0.135 0.000 1.123 12 T HN 0.306 nan 8.240 nan 0.000 0.512 13 L N 1.421 122.676 121.223 0.054 0.000 2.042 13 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 13 L C 2.528 179.344 176.870 -0.091 0.000 1.076 13 L CA 2.306 56.917 54.840 -0.381 0.000 0.749 13 L CB -1.541 40.158 42.059 -0.600 0.000 0.893 13 L HN 0.974 nan 8.230 nan 0.000 0.432 14 T N -0.302 114.246 114.554 -0.011 0.000 2.652 14 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 14 T C 1.968 176.692 174.700 0.040 0.000 1.039 14 T CA 1.865 63.968 62.100 0.005 0.000 1.153 14 T CB -0.316 68.562 68.868 0.017 0.000 0.863 14 T HN 0.394 nan 8.240 nan 0.000 0.428 15 R N -0.110 120.440 120.500 0.082 0.000 2.073 15 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 15 R C 2.269 178.643 176.300 0.123 0.000 1.134 15 R CA 1.518 57.674 56.100 0.092 0.000 0.952 15 R CB -0.565 29.801 30.300 0.110 0.000 0.850 15 R HN 0.400 nan 8.270 nan 0.000 0.433 16 F N 0.826 120.803 119.950 0.045 0.000 2.069 16 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 16 F C 2.016 177.826 175.800 0.016 0.000 1.113 16 F CA 1.789 59.832 58.000 0.072 0.000 1.214 16 F CB -0.559 38.555 39.000 0.189 0.000 0.978 16 F HN -0.163 nan 8.300 nan 0.000 0.474 17 V N 0.490 120.453 119.914 0.081 0.000 2.332 17 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 17 V C 2.383 178.408 176.094 -0.115 0.000 1.055 17 V CA 2.194 64.457 62.300 -0.060 0.000 1.038 17 V CB -0.652 31.154 31.823 -0.029 0.000 0.651 17 V HN 0.525 nan 8.190 nan 0.000 0.450 18 M N -0.387 119.173 119.600 -0.067 0.000 2.159 18 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 18 M C 1.944 178.193 176.300 -0.084 0.000 1.063 18 M CA 1.742 57.006 55.300 -0.060 0.000 1.110 18 M CB -0.571 32.011 32.600 -0.030 0.000 1.374 18 M HN 0.195 nan 8.290 nan 0.000 0.411 19 E N 0.070 120.203 120.200 -0.113 0.000 2.046 19 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 19 E C 2.010 178.507 176.600 -0.172 0.000 0.982 19 E CA 1.066 57.391 56.400 -0.124 0.000 0.800 19 E CB -0.236 29.392 29.700 -0.120 0.000 0.756 19 E HN 0.511 nan 8.360 nan 0.000 0.449 20 E N -0.195 119.830 120.200 -0.291 0.000 2.118 20 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 20 E C 2.019 178.531 176.600 -0.145 0.000 0.992 20 E CA 1.079 57.316 56.400 -0.270 0.000 0.804 20 E CB -0.475 28.983 29.700 -0.403 0.000 0.741 20 E HN 0.342 nan 8.360 nan 0.000 0.458 21 G N 0.942 109.668 108.800 -0.123 0.000 2.408 21 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 21 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 21 G C 1.707 176.578 174.900 -0.048 0.000 1.150 21 G CA 0.612 45.671 45.100 -0.069 0.000 0.776 21 G HN 0.180 nan 8.290 nan 0.000 0.542 22 R N 0.522 120.988 120.500 -0.056 0.000 2.081 22 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 22 R C 2.499 178.778 176.300 -0.034 0.000 1.131 22 R CA 1.427 57.504 56.100 -0.039 0.000 0.960 22 R CB -0.197 30.079 30.300 -0.039 0.000 0.856 22 R HN 0.273 nan 8.270 nan 0.000 0.436 23 K N -0.277 120.095 120.400 -0.047 0.000 2.097 23 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 23 K C 1.926 178.511 176.600 -0.023 0.000 1.049 23 K CA 1.292 57.557 56.287 -0.037 0.000 0.933 23 K CB -0.073 32.397 32.500 -0.051 0.000 0.717 23 K HN 0.177 nan 8.250 nan 0.000 0.442 24 A N 1.148 123.954 122.820 -0.023 0.000 2.121 24 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 24 A C 0.362 177.948 177.584 0.004 0.000 1.154 24 A CA 0.435 52.469 52.037 -0.005 0.000 0.679 24 A CB -0.328 18.674 19.000 0.002 0.000 0.795 24 A HN 0.328 nan 8.150 nan 0.000 0.458 25 R N -1.290 119.208 120.500 -0.002 0.000 3.251 25 R HA -0.186 4.154 4.340 -0.000 0.000 0.249 25 R C 0.692 176.999 176.300 0.010 0.000 0.949 25 R CA 0.176 56.277 56.100 0.002 0.000 0.645 25 R CB -2.258 28.043 30.300 0.001 0.000 1.065 25 R HN 0.652 nan 8.270 nan 0.000 0.452 26 G N -0.533 108.277 108.800 0.017 0.000 2.940 26 G HA2 0.279 4.239 3.960 -0.000 0.000 0.164 26 G HA3 0.279 4.239 3.960 -0.000 0.000 0.164 26 G C 0.992 175.908 174.900 0.026 0.000 1.326 26 G CA 0.198 45.316 45.100 0.029 0.000 1.020 26 G HN 0.210 nan 8.290 nan 0.000 0.586 27 T N -3.660 110.917 114.554 0.039 0.000 3.081 27 T HA 0.348 4.698 4.350 -0.000 0.000 0.255 27 T C 1.781 176.503 174.700 0.036 0.000 1.113 27 T CA 1.164 63.285 62.100 0.034 0.000 1.082 27 T CB 0.176 69.067 68.868 0.039 0.000 0.939 27 T HN 2.140 nan 8.240 nan 0.000 0.506 28 G N 1.029 109.856 108.800 0.045 0.000 2.175 28 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 28 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 28 G C 0.624 175.555 174.900 0.052 0.000 0.982 28 G CA 0.442 45.560 45.100 0.031 0.000 0.641 28 G HN 0.534 nan 8.290 nan 0.000 0.527 29 E N -0.685 119.583 120.200 0.113 0.000 2.038 29 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 29 E C 2.489 179.164 176.600 0.125 0.000 1.000 29 E CA 1.408 57.913 56.400 0.176 0.000 0.803 29 E CB -0.133 29.748 29.700 0.301 0.000 0.750 29 E HN 0.419 nan 8.360 nan 0.000 0.448 30 L N 0.952 122.228 121.223 0.088 0.000 2.127 30 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 30 L C 2.172 178.950 176.870 -0.154 0.000 1.089 30 L CA 1.825 56.517 54.840 -0.246 0.000 0.757 30 L CB -0.705 41.171 42.059 -0.304 0.000 0.899 30 L HN 0.083 nan 8.230 nan 0.000 0.434 31 T N -0.793 113.719 114.554 -0.070 0.000 2.708 31 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 31 T C 1.793 176.452 174.700 -0.069 0.000 1.037 31 T CA 1.615 63.673 62.100 -0.070 0.000 1.146 31 T CB -0.113 68.728 68.868 -0.044 0.000 0.865 31 T HN 0.473 nan 8.240 nan 0.000 0.435 32 Q N 0.353 120.130 119.800 -0.039 0.000 2.124 32 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 32 Q C 2.435 178.406 176.000 -0.048 0.000 0.977 32 Q CA 0.889 56.675 55.803 -0.028 0.000 0.850 32 Q CB -0.420 28.324 28.738 0.010 0.000 0.901 32 Q HN 0.477 nan 8.270 nan 0.000 0.429 33 L N 0.489 121.669 121.223 -0.072 0.000 2.027 33 L HA -0.170 4.170 4.340 -0.000 0.000 0.206 33 L C 2.204 178.966 176.870 -0.180 0.000 1.074 33 L CA 0.989 55.760 54.840 -0.115 0.000 0.745 33 L CB -0.152 41.803 42.059 -0.173 0.000 0.898 33 L HN 0.188 nan 8.230 nan 0.000 0.433 34 L N -0.224 120.880 121.223 -0.199 0.000 2.093 34 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 34 L C 2.186 178.935 176.870 -0.202 0.000 1.085 34 L CA 1.687 56.387 54.840 -0.233 0.000 0.755 34 L CB -0.715 41.226 42.059 -0.197 0.000 0.904 34 L HN 0.406 nan 8.230 nan 0.000 0.435 35 N N -0.764 117.854 118.700 -0.137 0.000 2.120 35 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 35 N C 1.912 177.364 175.510 -0.097 0.000 1.024 35 N CA 1.311 54.300 53.050 -0.101 0.000 0.852 35 N CB 0.029 38.477 38.487 -0.066 0.000 1.003 35 N HN 0.194 nan 8.380 nan 0.000 0.424 36 S N 0.985 116.624 115.700 -0.102 0.000 2.383 36 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 36 S C 1.841 176.356 174.600 -0.141 0.000 1.026 36 S CA 0.539 58.683 58.200 -0.093 0.000 0.981 36 S CB -0.213 62.944 63.200 -0.071 0.000 0.818 36 S HN 0.225 nan 8.310 nan 0.000 0.472 37 L N 1.609 122.700 121.223 -0.219 0.000 2.056 37 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 37 L C 2.470 179.196 176.870 -0.241 0.000 1.078 37 L CA 1.510 56.162 54.840 -0.313 0.000 0.749 37 L CB -1.177 40.575 42.059 -0.512 0.000 0.901 37 L HN 0.480 nan 8.230 nan 0.000 0.433 38 C N -0.834 118.344 119.300 -0.203 0.000 2.413 38 C HA -0.206 4.254 4.460 -0.000 0.000 0.276 38 C C 2.703 177.725 174.990 0.052 0.000 1.236 38 C CA 1.768 60.732 59.018 -0.090 0.000 1.735 38 C CB -1.153 26.541 27.740 -0.077 0.000 2.031 38 C HN 0.668 nan 8.230 nan 0.000 0.474 39 T N 0.863 115.415 114.554 -0.003 0.000 2.746 39 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 39 T C 2.125 176.827 174.700 0.003 0.000 1.039 39 T CA 1.805 63.910 62.100 0.008 0.000 1.142 39 T CB -0.572 68.286 68.868 -0.018 0.000 0.866 39 T HN 0.740 nan 8.240 nan 0.000 0.444 40 A N 0.877 123.675 122.820 -0.036 0.000 1.902 40 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 40 A C 2.577 180.168 177.584 0.013 0.000 1.181 40 A CA 1.314 53.326 52.037 -0.042 0.000 0.623 40 A CB -1.007 17.928 19.000 -0.110 0.000 0.818 40 A HN 0.355 nan 8.150 nan 0.000 0.443 41 V N 0.169 120.118 119.914 0.058 0.000 2.295 41 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 41 V C 2.464 178.702 176.094 0.241 0.000 1.049 41 V CA 2.418 64.840 62.300 0.202 0.000 1.024 41 V CB -0.653 31.309 31.823 0.231 0.000 0.648 41 V HN 0.558 nan 8.190 nan 0.000 0.447 42 K N 0.051 120.564 120.400 0.188 0.000 2.097 42 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 42 K C 2.265 178.874 176.600 0.015 0.000 1.049 42 K CA 1.427 57.756 56.287 0.069 0.000 0.933 42 K CB -0.375 32.115 32.500 -0.016 0.000 0.717 42 K HN 0.491 nan 8.250 nan 0.000 0.442 43 A N 1.284 124.109 122.820 0.008 0.000 1.930 43 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 43 A C 2.085 179.638 177.584 -0.052 0.000 1.175 43 A CA 1.149 53.172 52.037 -0.023 0.000 0.627 43 A CB -0.456 18.532 19.000 -0.021 0.000 0.815 43 A HN 0.153 nan 8.150 nan 0.000 0.443 44 I N -0.946 119.590 120.570 -0.056 0.000 2.202 44 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 44 I C 2.828 178.748 176.117 -0.328 0.000 1.091 44 I CA 1.417 62.621 61.300 -0.160 0.000 1.368 44 I CB -0.263 37.667 38.000 -0.115 0.000 1.058 44 I HN 0.386 nan 8.210 nan 0.000 0.410 45 S N -0.065 115.473 115.700 -0.269 0.000 2.359 45 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 45 S C 2.301 176.813 174.600 -0.147 0.000 1.035 45 S CA 2.157 60.207 58.200 -0.251 0.000 1.018 45 S CB -0.363 62.900 63.200 0.105 0.000 0.876 45 S HN 0.468 nan 8.310 nan 0.000 0.448 46 S N 0.507 116.154 115.700 -0.089 0.000 2.370 46 S HA -0.039 4.431 4.470 -0.000 0.000 0.226 46 S C 2.016 176.574 174.600 -0.070 0.000 1.033 46 S CA 1.494 59.656 58.200 -0.063 0.000 1.011 46 S CB -0.685 62.487 63.200 -0.046 0.000 0.852 46 S HN 0.679 nan 8.310 nan 0.000 0.457 47 A N 0.448 123.213 122.820 -0.091 0.000 1.929 47 A HA 0.085 4.405 4.320 -0.000 0.000 0.216 47 A C 2.307 179.836 177.584 -0.091 0.000 1.176 47 A CA 1.406 53.398 52.037 -0.075 0.000 0.628 47 A CB -0.796 18.161 19.000 -0.072 0.000 0.816 47 A HN 0.444 nan 8.150 nan 0.000 0.444 48 V N -0.115 119.701 119.914 -0.163 0.000 2.427 48 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 48 V C 2.360 178.407 176.094 -0.079 0.000 1.051 48 V CA 1.999 64.205 62.300 -0.156 0.000 1.048 48 V CB -0.710 30.925 31.823 -0.312 0.000 0.666 48 V HN 0.436 nan 8.190 nan 0.000 0.456 49 R N 0.308 120.767 120.500 -0.068 0.000 2.346 49 R HA 0.080 4.420 4.340 -0.000 0.000 0.199 49 R C 0.666 176.952 176.300 -0.023 0.000 1.015 49 R CA 0.048 56.130 56.100 -0.029 0.000 1.058 49 R CB -0.385 29.903 30.300 -0.019 0.000 0.921 49 R HN 0.280 nan 8.270 nan 0.000 0.475 50 K N -1.649 118.737 120.400 -0.025 0.000 3.192 50 K HA -0.174 4.146 4.320 -0.000 0.000 0.278 50 K C -0.469 176.133 176.600 0.002 0.000 1.164 50 K CA 0.909 57.192 56.287 -0.007 0.000 0.816 50 K CB -2.542 29.954 32.500 -0.005 0.000 1.256 50 K HN 0.350 nan 8.250 nan 0.000 0.497 51 A N 0.176 122.995 122.820 -0.002 0.000 2.520 51 A HA 0.448 4.767 4.320 -0.000 0.000 0.245 51 A C 1.620 179.226 177.584 0.037 0.000 1.072 51 A CA 1.259 53.302 52.037 0.010 0.000 0.761 51 A CB 0.029 19.030 19.000 0.001 0.000 1.004 51 A HN 1.249 nan 8.150 nan 0.000 0.499 52 G N 1.710 110.545 108.800 0.059 0.000 2.162 52 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 52 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 52 G C 0.870 175.845 174.900 0.125 0.000 0.976 52 G CA 0.518 45.692 45.100 0.124 0.000 0.655 52 G HN 1.362 nan 8.290 nan 0.000 0.533 53 I N 0.332 120.952 120.570 0.084 0.000 2.530 53 I HA 0.022 4.192 4.170 -0.000 0.000 0.257 53 I C 2.686 178.906 176.117 0.171 0.000 1.179 53 I CA 1.920 63.298 61.300 0.130 0.000 1.440 53 I CB -0.220 37.831 38.000 0.085 0.000 1.087 53 I HN 0.377 nan 8.210 nan 0.000 0.440 54 A N 0.185 123.037 122.820 0.053 0.000 1.940 54 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 54 A C 2.094 179.666 177.584 -0.020 0.000 1.176 54 A CA 1.632 53.662 52.037 -0.012 0.000 0.631 54 A CB -0.942 17.977 19.000 -0.136 0.000 0.814 54 A HN 0.584 nan 8.150 nan 0.000 0.446 55 H N -1.495 117.623 119.070 0.080 0.000 2.457 55 H HA -0.045 4.511 4.556 -0.000 0.000 0.294 55 H C 1.920 177.276 175.328 0.046 0.000 1.064 55 H CA 1.566 57.645 56.048 0.052 0.000 1.330 55 H CB -0.113 29.665 29.762 0.027 0.000 1.395 55 H HN 0.430 nan 8.280 nan 0.000 0.541 56 L N 0.154 121.480 121.223 0.172 0.000 2.291 56 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 56 L C 0.916 177.710 176.870 -0.127 0.000 1.120 56 L CA 1.291 56.154 54.840 0.038 0.000 0.799 56 L CB -0.340 41.749 42.059 0.051 0.000 0.925 56 L HN 0.065 nan 8.230 nan 0.000 0.446 57 Y N -0.427 119.878 120.300 0.007 0.000 2.571 57 Y HA 0.446 4.996 4.550 0.000 0.000 0.275 57 Y C 1.642 177.537 175.900 -0.009 0.000 1.179 57 Y CA 0.023 58.120 58.100 -0.005 0.000 1.242 57 Y CB 0.056 38.507 38.460 -0.016 0.000 1.126 57 Y HN 0.184 nan 8.280 nan 0.000 0.524 58 G N 0.561 109.398 108.800 0.063 0.000 2.132 58 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.228 58 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.228 58 G C 1.160 176.078 174.900 0.031 0.000 1.000 58 G CA 0.455 45.580 45.100 0.043 0.000 0.693 58 G HN 0.545 nan 8.290 nan 0.000 0.515 59 I N -0.090 120.478 120.570 -0.005 0.000 2.335 59 I HA 0.053 4.223 4.170 -0.000 0.000 0.251 59 I C 2.303 178.408 176.117 -0.021 0.000 1.129 59 I CA 2.183 63.449 61.300 -0.056 0.000 1.402 59 I CB 0.020 37.907 38.000 -0.189 0.000 1.069 59 I HN 0.439 nan 8.210 nan 0.000 0.424 60 A N 0.461 123.304 122.820 0.038 0.000 2.460 60 A HA 0.534 4.854 4.320 -0.000 0.000 0.258 60 A C 0.847 178.468 177.584 0.062 0.000 1.300 60 A CA 0.380 52.468 52.037 0.086 0.000 0.913 60 A CB -0.637 18.484 19.000 0.201 0.000 1.031 60 A HN 0.649 nan 8.150 nan 0.000 0.512 72 K N 0.793 121.194 120.400 0.001 0.000 2.518 72 K HA -0.050 4.270 4.320 -0.000 0.000 0.276 72 K C 0.952 177.554 176.600 0.003 0.000 0.974 72 K CA -0.293 55.997 56.287 0.004 0.000 0.986 72 K CB 0.349 32.852 32.500 0.005 0.000 0.901 72 K HN 0.585 nan 8.250 nan 0.000 0.497 73 L N 3.533 124.758 121.223 0.003 0.000 2.042 73 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 73 L C 1.624 178.494 176.870 -0.000 0.000 1.076 73 L CA 2.150 56.986 54.840 -0.006 0.000 0.749 73 L CB -0.830 41.223 42.059 -0.011 0.000 0.893 73 L HN 0.994 nan 8.230 nan 0.000 0.432 74 D N -1.677 118.729 120.400 0.011 0.000 2.144 74 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 74 D C 2.015 178.330 176.300 0.024 0.000 0.984 74 D CA 1.533 55.546 54.000 0.021 0.000 0.834 74 D CB -0.906 39.906 40.800 0.020 0.000 0.955 74 D HN 0.240 nan 8.370 nan 0.000 0.465 75 V N 0.425 120.348 119.914 0.015 0.000 2.358 75 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 75 V C 2.562 178.668 176.094 0.020 0.000 1.047 75 V CA 1.304 63.614 62.300 0.017 0.000 1.035 75 V CB -0.637 31.192 31.823 0.009 0.000 0.658 75 V HN 0.172 nan 8.190 nan 0.000 0.452 76 L N 0.255 121.484 121.223 0.011 0.000 2.017 76 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 76 L C 2.503 179.379 176.870 0.009 0.000 1.073 76 L CA 2.221 57.064 54.840 0.005 0.000 0.745 76 L CB -0.767 41.288 42.059 -0.007 0.000 0.894 76 L HN 0.270 nan 8.230 nan 0.000 0.432 77 S N -0.063 115.645 115.700 0.012 0.000 2.370 77 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 77 S C 1.823 176.460 174.600 0.062 0.000 1.033 77 S CA 1.572 59.786 58.200 0.024 0.000 1.011 77 S CB -0.704 62.518 63.200 0.037 0.000 0.852 77 S HN 0.648 nan 8.310 nan 0.000 0.457 78 N N 1.519 120.274 118.700 0.091 0.000 2.120 78 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 78 N C 1.140 176.720 175.510 0.117 0.000 1.024 78 N CA 1.617 54.761 53.050 0.156 0.000 0.852 78 N CB -0.304 38.252 38.487 0.114 0.000 1.003 78 N HN 0.186 nan 8.380 nan 0.000 0.424 79 D N 0.089 120.527 120.400 0.062 0.000 2.097 79 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 79 D C 2.053 178.364 176.300 0.019 0.000 0.989 79 D CA 0.768 54.792 54.000 0.040 0.000 0.827 79 D CB -0.385 40.428 40.800 0.022 0.000 0.966 79 D HN 0.326 nan 8.370 nan 0.000 0.456 80 L N 0.350 121.574 121.223 0.003 0.000 1.989 80 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 80 L C 2.620 179.453 176.870 -0.061 0.000 1.071 80 L CA 0.838 55.664 54.840 -0.024 0.000 0.749 80 L CB -0.594 41.449 42.059 -0.027 0.000 0.890 80 L HN -0.049 nan 8.230 nan 0.000 0.431 81 V N -0.776 119.079 119.914 -0.099 0.000 2.261 81 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 81 V C 2.623 178.601 176.094 -0.193 0.000 1.047 81 V CA 1.651 63.792 62.300 -0.265 0.000 1.015 81 V CB -0.487 30.983 31.823 -0.589 0.000 0.642 81 V HN 0.355 nan 8.190 nan 0.000 0.446 82 M N 0.293 119.881 119.600 -0.019 0.000 2.073 82 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 82 M C 2.237 178.545 176.300 0.014 0.000 1.070 82 M CA 1.988 57.332 55.300 0.073 0.000 1.103 82 M CB -1.779 30.898 32.600 0.129 0.000 1.321 82 M HN 0.567 nan 8.290 nan 0.000 0.405 83 N N -0.095 118.606 118.700 0.001 0.000 2.120 83 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 83 N C 1.590 177.091 175.510 -0.015 0.000 1.024 83 N CA 1.305 54.352 53.050 -0.004 0.000 0.852 83 N CB 0.133 38.619 38.487 -0.002 0.000 1.003 83 N HN 0.184 nan 8.380 nan 0.000 0.424 84 M N 1.026 120.602 119.600 -0.039 0.000 2.175 84 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 84 M C 2.277 178.552 176.300 -0.042 0.000 1.063 84 M CA 0.790 56.065 55.300 -0.043 0.000 1.119 84 M CB -1.122 31.434 32.600 -0.073 0.000 1.377 84 M HN 0.196 nan 8.290 nan 0.000 0.415 85 L N -0.506 120.675 121.223 -0.071 0.000 2.056 85 L HA -0.218 4.122 4.340 -0.000 0.000 0.207 85 L C 2.463 179.331 176.870 -0.005 0.000 1.078 85 L CA 1.149 55.958 54.840 -0.052 0.000 0.749 85 L CB -0.604 41.407 42.059 -0.079 0.000 0.901 85 L HN 0.300 nan 8.230 nan 0.000 0.433 86 K N 0.282 120.676 120.400 -0.010 0.000 2.032 86 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 86 K C 2.139 178.702 176.600 -0.063 0.000 1.048 86 K CA 1.856 58.120 56.287 -0.039 0.000 0.927 86 K CB -0.279 32.197 32.500 -0.041 0.000 0.712 86 K HN 0.335 nan 8.250 nan 0.000 0.441 87 S N 0.691 116.396 115.700 0.007 0.000 2.547 87 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 87 S C 1.831 176.615 174.600 0.307 0.000 0.980 87 S CA 1.100 59.371 58.200 0.119 0.000 0.941 87 S CB -0.267 62.997 63.200 0.106 0.000 0.763 87 S HN 0.296 nan 8.310 nan 0.000 0.532 88 S N 0.715 116.536 115.700 0.201 0.000 2.496 88 S HA 0.157 4.626 4.470 -0.000 0.000 0.224 88 S C 0.808 175.647 174.600 0.398 0.000 0.996 88 S CA 0.058 58.391 58.200 0.222 0.000 0.927 88 S CB -1.182 62.071 63.200 0.088 0.000 0.774 88 S HN 0.567 nan 8.310 nan 0.000 0.524 89 F N -0.399 119.562 119.950 0.018 0.000 3.006 89 F HA -0.305 4.222 4.527 -0.000 0.000 0.289 89 F C 1.414 177.244 175.800 0.050 0.000 0.772 89 F CA 0.318 58.335 58.000 0.028 0.000 1.162 89 F CB -1.578 37.433 39.000 0.019 0.000 1.382 89 F HN 0.440 nan 8.300 nan 0.000 0.406 90 A N -0.695 122.252 122.820 0.212 0.000 2.390 90 A HA 0.406 4.726 4.320 -0.000 0.000 0.232 90 A C 0.972 178.702 177.584 0.244 0.000 1.233 90 A CA 0.896 53.074 52.037 0.235 0.000 0.907 90 A CB 0.078 19.220 19.000 0.237 0.000 0.967 90 A HN 0.344 nan 8.150 nan 0.000 0.512 91 T N -4.546 110.095 114.554 0.146 0.000 2.930 91 T HA 0.464 4.814 4.350 -0.000 0.000 0.290 91 T C 0.558 175.299 174.700 0.067 0.000 1.052 91 T CA -0.023 62.158 62.100 0.135 0.000 1.017 91 T CB 1.478 70.419 68.868 0.123 0.000 1.137 91 T HN 0.680 nan 8.240 nan 0.000 0.511 92 C N -0.239 119.102 119.300 0.068 0.000 3.913 92 C HA 0.649 5.109 4.460 -0.000 0.000 0.535 92 C C -0.156 174.860 174.990 0.042 0.000 1.470 92 C CA -0.332 58.706 59.018 0.033 0.000 2.358 92 C CB -0.481 27.269 27.740 0.016 0.000 3.527 92 C HN 0.667 nan 8.230 nan 0.000 0.611 93 V N 2.365 122.321 119.914 0.070 0.000 2.623 93 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 93 V C -0.977 175.183 176.094 0.110 0.000 1.054 93 V CA -0.164 62.178 62.300 0.070 0.000 0.882 93 V CB 1.816 33.670 31.823 0.053 0.000 1.002 93 V HN 0.397 nan 8.190 nan 0.000 0.424 94 L N 5.068 126.355 121.223 0.107 0.000 2.376 94 L HA 0.681 5.021 4.340 -0.000 0.000 0.275 94 L C -0.849 176.049 176.870 0.047 0.000 0.987 94 L CA -0.770 54.163 54.840 0.155 0.000 0.828 94 L CB 2.161 44.361 42.059 0.236 0.000 1.249 94 L HN 0.350 nan 8.230 nan 0.000 0.409 95 V N 2.096 121.999 119.914 -0.018 0.000 2.384 95 V HA 0.517 4.637 4.120 -0.000 0.000 0.287 95 V C -0.065 175.745 176.094 -0.473 0.000 1.020 95 V CA -0.232 61.984 62.300 -0.139 0.000 0.850 95 V CB 1.797 33.595 31.823 -0.041 0.000 0.987 95 V HN 0.805 nan 8.190 nan 0.000 0.436 96 S N 2.610 117.989 115.700 -0.536 0.000 2.568 96 S HA 0.381 4.851 4.470 -0.000 0.000 0.293 96 S C 0.727 174.992 174.600 -0.559 0.000 1.089 96 S CA -0.499 57.179 58.200 -0.870 0.000 0.945 96 S CB 2.041 64.735 63.200 -0.844 0.000 1.077 96 S HN 0.803 nan 8.310 nan 0.000 0.485 97 E N 1.482 121.188 120.200 -0.824 0.000 2.204 97 E HA -0.111 4.238 4.350 -0.000 0.000 0.195 97 E C 0.897 177.343 176.600 -0.257 0.000 0.990 97 E CA 1.146 57.157 56.400 -0.648 0.000 0.821 97 E CB 0.115 29.444 29.700 -0.620 0.000 0.750 97 E HN 0.654 nan 8.360 nan 0.000 0.477 98 E N 0.699 120.773 120.200 -0.211 0.000 2.285 98 E HA -0.021 4.328 4.350 -0.000 0.000 0.194 98 E C -0.098 176.444 176.600 -0.097 0.000 0.997 98 E CA 0.442 56.773 56.400 -0.115 0.000 0.845 98 E CB 0.140 29.804 29.700 -0.060 0.000 0.782 98 E HN 0.253 nan 8.360 nan 0.000 0.491 99 D N 0.550 120.898 120.400 -0.087 0.000 2.217 99 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 99 D C 0.851 177.149 176.300 -0.003 0.000 1.054 99 D CA -0.221 53.753 54.000 -0.044 0.000 0.838 99 D CB 2.168 42.960 40.800 -0.014 0.000 1.162 99 D HN -0.119 nan 8.370 nan 0.000 0.472 100 K N 1.486 121.815 120.400 -0.118 0.000 2.057 100 K HA -0.103 4.216 4.320 -0.000 0.000 0.207 100 K C 0.263 176.760 176.600 -0.171 0.000 1.049 100 K CA 1.034 57.182 56.287 -0.233 0.000 0.931 100 K CB 0.269 32.488 32.500 -0.469 0.000 0.714 100 K HN 0.465 nan 8.250 nan 0.000 0.440 101 H N -0.769 118.364 119.070 0.105 0.000 2.533 101 H HA 0.353 4.908 4.556 -0.000 0.000 0.343 101 H C -0.695 174.660 175.328 0.044 0.000 1.160 101 H CA -0.641 55.450 56.048 0.071 0.000 1.218 101 H CB 1.585 31.370 29.762 0.039 0.000 1.566 101 H HN 0.211 nan 8.280 nan 0.000 0.522 102 A N 2.377 125.285 122.820 0.146 0.000 2.477 102 A HA 0.207 4.527 4.320 -0.000 0.000 0.246 102 A C 0.133 177.760 177.584 0.072 0.000 1.078 102 A CA -0.220 51.855 52.037 0.064 0.000 0.770 102 A CB -0.443 18.578 19.000 0.035 0.000 1.011 102 A HN 0.442 nan 8.150 nan 0.000 0.494 103 I N 2.901 123.503 120.570 0.054 0.000 2.395 103 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 103 I C 0.005 176.148 176.117 0.044 0.000 1.023 103 I CA -0.048 61.284 61.300 0.054 0.000 1.350 103 I CB 1.080 39.116 38.000 0.061 0.000 1.409 103 I HN 0.367 nan 8.210 nan 0.000 0.507 104 I N 7.314 127.901 120.570 0.029 0.000 2.339 104 I HA 0.257 4.427 4.170 -0.000 0.000 0.290 104 I C 0.010 176.131 176.117 0.006 0.000 0.994 104 I CA -0.750 60.560 61.300 0.017 0.000 1.191 104 I CB 1.144 39.147 38.000 0.005 0.000 1.343 104 I HN 0.073 nan 8.210 nan 0.000 0.458 105 V N 6.457 126.372 119.914 0.002 0.000 2.655 105 V HA -0.023 4.097 4.120 -0.000 0.000 0.300 105 V C 0.955 177.024 176.094 -0.041 0.000 1.044 105 V CA -0.553 61.733 62.300 -0.023 0.000 1.095 105 V CB 0.246 32.049 31.823 -0.033 0.000 0.952 105 V HN 0.869 nan 8.190 nan 0.000 0.485 106 E N 7.501 127.667 120.200 -0.057 0.000 2.437 106 E HA 0.042 4.392 4.350 -0.000 0.000 0.263 106 E C -1.716 174.840 176.600 -0.072 0.000 1.030 106 E CA -1.105 55.261 56.400 -0.058 0.000 0.934 106 E CB 0.178 29.841 29.700 -0.062 0.000 0.943 106 E HN 0.423 nan 8.360 nan 0.000 0.444 107 P HA -0.265 nan 4.420 nan 0.000 0.218 107 P C 0.552 177.818 177.300 -0.057 0.000 1.154 107 P CA 1.649 64.723 63.100 -0.043 0.000 0.872 107 P CB 0.062 31.748 31.700 -0.025 0.000 0.790 108 E N -0.510 119.650 120.200 -0.068 0.000 2.516 108 E HA -0.076 4.273 4.350 -0.000 0.000 0.199 108 E C 1.091 177.565 176.600 -0.209 0.000 1.069 108 E CA 0.560 56.920 56.400 -0.067 0.000 0.876 108 E CB -0.170 29.514 29.700 -0.027 0.000 0.843 108 E HN 0.431 nan 8.360 nan 0.000 0.530 109 K N 0.235 120.437 120.400 -0.329 0.000 2.501 109 K HA 0.190 4.510 4.320 -0.000 0.000 0.204 109 K C -0.086 176.300 176.600 -0.356 0.000 1.067 109 K CA -0.221 55.645 56.287 -0.701 0.000 1.060 109 K CB 0.982 33.054 32.500 -0.714 0.000 0.873 109 K HN -0.129 nan 8.250 nan 0.000 0.540 110 R N 1.051 121.459 120.500 -0.153 0.000 2.442 110 R HA 0.204 4.544 4.340 -0.000 0.000 0.291 110 R C 0.452 176.756 176.300 0.006 0.000 1.069 110 R CA -0.010 56.056 56.100 -0.057 0.000 1.022 110 R CB 0.952 31.231 30.300 -0.034 0.000 0.976 110 R HN 0.127 nan 8.270 nan 0.000 0.443 111 G N 0.644 109.462 108.800 0.030 0.000 3.013 111 G HA2 0.231 4.191 3.960 -0.000 0.000 0.278 111 G HA3 0.231 4.191 3.960 -0.000 0.000 0.278 111 G C -0.095 174.802 174.900 -0.005 0.000 1.353 111 G CA -0.729 44.406 45.100 0.058 0.000 1.043 111 G HN 0.633 nan 8.290 nan 0.000 0.523 112 K N -1.287 119.050 120.400 -0.105 0.000 2.404 112 K HA 0.241 4.561 4.320 -0.000 0.000 0.194 112 K C -0.749 175.647 176.600 -0.340 0.000 1.023 112 K CA -0.009 56.133 56.287 -0.241 0.000 1.094 112 K CB 0.046 32.345 32.500 -0.334 0.000 0.841 112 K HN 0.314 nan 8.250 nan 0.000 0.523 113 Y N 0.695 121.025 120.300 0.051 0.000 2.419 113 Y HA 0.381 4.931 4.550 0.000 0.000 0.328 113 Y C -0.020 175.931 175.900 0.084 0.000 1.162 113 Y CA -1.292 56.848 58.100 0.067 0.000 1.174 113 Y CB 1.778 40.270 38.460 0.054 0.000 1.228 113 Y HN -0.297 nan 8.280 nan 0.000 0.473 114 V N 3.574 123.672 119.914 0.306 0.000 2.448 114 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 114 V C -0.830 175.443 176.094 0.297 0.000 1.025 114 V CA -0.872 61.578 62.300 0.249 0.000 0.859 114 V CB 1.575 33.526 31.823 0.213 0.000 0.988 114 V HN 0.505 nan 8.190 nan 0.000 0.431 115 V N 3.470 123.547 119.914 0.272 0.000 2.531 115 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 115 V C -0.358 175.961 176.094 0.374 0.000 1.034 115 V CA -0.494 61.995 62.300 0.315 0.000 0.865 115 V CB 1.798 33.789 31.823 0.280 0.000 0.995 115 V HN 0.958 nan 8.190 nan 0.000 0.424 116 C N 6.199 125.722 119.300 0.371 0.000 2.322 116 C HA 0.916 5.376 4.460 -0.000 0.000 0.324 116 C C -0.273 174.960 174.990 0.405 0.000 1.284 116 C CA -0.788 58.409 59.018 0.298 0.000 1.606 116 C CB -0.270 27.653 27.740 0.306 0.000 2.251 116 C HN 0.867 nan 8.230 nan 0.000 0.502 117 F N 0.271 120.330 119.950 0.182 0.000 2.686 117 F HA 0.668 5.195 4.527 -0.000 0.000 0.311 117 F C -1.174 174.606 175.800 -0.034 0.000 1.128 117 F CA -1.025 57.068 58.000 0.155 0.000 0.946 117 F CB 1.115 40.210 39.000 0.158 0.000 1.336 117 F HN 0.313 nan 8.300 nan 0.000 0.457 118 D N 3.198 123.743 120.400 0.241 0.000 2.461 118 D HA 0.356 4.996 4.640 -0.000 0.000 0.240 118 D C -1.806 174.656 176.300 0.270 0.000 1.094 118 D CA -2.544 51.494 54.000 0.063 0.000 0.868 118 D CB 2.011 42.891 40.800 0.133 0.000 1.062 118 D HN 0.298 nan 8.370 nan 0.000 0.530 119 P HA -0.131 nan 4.420 nan 0.000 0.216 119 P C 0.488 177.920 177.300 0.220 0.000 1.153 119 P CA 0.572 63.855 63.100 0.306 0.000 0.858 119 P CB 0.815 32.680 31.700 0.275 0.000 0.789 120 L N 0.124 121.446 121.223 0.165 0.000 2.470 120 L HA 0.376 4.716 4.340 -0.000 0.000 0.256 120 L C -1.021 175.926 176.870 0.130 0.000 1.357 120 L CA -1.059 53.878 54.840 0.161 0.000 0.902 120 L CB 0.406 42.525 42.059 0.099 0.000 1.121 120 L HN -0.287 nan 8.230 nan 0.000 0.507 121 D N 2.590 123.075 120.400 0.141 0.000 2.450 121 D HA 0.437 5.077 4.640 -0.000 0.000 0.247 121 D C 1.339 177.688 176.300 0.082 0.000 1.162 121 D CA 1.694 55.754 54.000 0.100 0.000 0.879 121 D CB 0.802 41.651 40.800 0.082 0.000 1.163 121 D HN 0.813 nan 8.370 nan 0.000 0.472 122 G N 2.691 111.532 108.800 0.069 0.000 2.141 122 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.242 122 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.242 122 G C 0.959 175.894 174.900 0.058 0.000 0.982 122 G CA 0.667 45.802 45.100 0.057 0.000 0.662 122 G HN 0.917 nan 8.290 nan 0.000 0.527 123 S N -0.523 115.214 115.700 0.062 0.000 2.603 123 S HA 0.242 4.712 4.470 -0.000 0.000 0.229 123 S C 1.986 176.611 174.600 0.042 0.000 0.972 123 S CA 1.442 59.673 58.200 0.051 0.000 0.935 123 S CB 0.145 63.373 63.200 0.048 0.000 0.769 123 S HN 0.481 nan 8.310 nan 0.000 0.536 124 S N 2.220 117.948 115.700 0.046 0.000 2.425 124 S HA 0.140 4.610 4.470 -0.000 0.000 0.225 124 S C 1.146 175.771 174.600 0.041 0.000 1.024 124 S CA 0.311 58.536 58.200 0.043 0.000 0.951 124 S CB -0.309 62.921 63.200 0.051 0.000 0.796 124 S HN 0.718 nan 8.310 nan 0.000 0.498 125 N N 0.873 119.599 118.700 0.043 0.000 2.380 125 N HA 0.333 5.073 4.740 -0.000 0.000 0.255 125 N C 0.813 176.342 175.510 0.032 0.000 1.158 125 N CA -0.038 53.034 53.050 0.037 0.000 0.878 125 N CB 0.250 38.761 38.487 0.039 0.000 1.138 125 N HN 0.269 nan 8.380 nan 0.000 0.509 126 I N 0.525 121.114 120.570 0.033 0.000 2.830 126 I HA -0.187 3.983 4.170 -0.000 0.000 0.263 126 I C 0.997 177.129 176.117 0.026 0.000 1.230 126 I CA 1.060 62.378 61.300 0.031 0.000 1.480 126 I CB 0.150 38.168 38.000 0.030 0.000 1.095 126 I HN 0.174 nan 8.210 nan 0.000 0.455 127 D N 0.758 121.174 120.400 0.026 0.000 2.221 127 D HA -0.210 4.430 4.640 -0.000 0.000 0.204 127 D C 1.984 178.297 176.300 0.021 0.000 0.982 127 D CA 1.605 55.620 54.000 0.025 0.000 0.857 127 D CB -0.287 40.528 40.800 0.025 0.000 0.934 127 D HN 0.590 nan 8.370 nan 0.000 0.475 128 C N -0.309 119.003 119.300 0.021 0.000 2.673 128 C HA 0.423 4.883 4.460 -0.000 0.000 0.274 128 C C 1.477 176.477 174.990 0.016 0.000 1.276 128 C CA -0.601 58.427 59.018 0.017 0.000 1.701 128 C CB -1.378 26.373 27.740 0.018 0.000 1.836 128 C HN 0.357 nan 8.230 nan 0.000 0.596 129 L N -0.646 120.588 121.223 0.019 0.000 4.040 129 L HA -0.158 4.182 4.340 -0.000 0.000 0.410 129 L C 0.656 177.540 176.870 0.024 0.000 1.187 129 L CA 0.324 55.176 54.840 0.020 0.000 0.956 129 L CB -2.194 39.874 42.059 0.014 0.000 2.022 129 L HN 0.521 nan 8.230 nan 0.000 0.897 130 V N 0.554 120.483 119.914 0.024 0.000 2.963 130 V HA 0.168 4.287 4.120 -0.000 0.000 0.306 130 V C 1.352 177.466 176.094 0.032 0.000 1.077 130 V CA 0.559 62.871 62.300 0.020 0.000 1.124 130 V CB 1.751 33.581 31.823 0.011 0.000 0.987 130 V HN 0.345 nan 8.190 nan 0.000 0.487 131 S N 4.007 119.724 115.700 0.028 0.000 2.558 131 S HA 0.335 4.805 4.470 -0.000 0.000 0.288 131 S C -0.254 174.381 174.600 0.059 0.000 1.318 131 S CA 0.155 58.383 58.200 0.047 0.000 1.056 131 S CB 0.715 63.926 63.200 0.019 0.000 0.853 131 S HN 1.105 nan 8.310 nan 0.000 0.505 132 V N 0.014 120.005 119.914 0.127 0.000 3.141 132 V HA 1.106 5.226 4.120 -0.000 0.000 0.312 132 V C 0.217 176.458 176.094 0.245 0.000 1.157 132 V CA -0.532 61.867 62.300 0.165 0.000 1.041 132 V CB 1.713 33.646 31.823 0.184 0.000 1.071 132 V HN 0.977 nan 8.190 nan 0.000 0.441 133 G N -0.474 108.460 108.800 0.223 0.000 2.600 133 G HA2 0.638 4.598 3.960 -0.000 0.000 0.293 133 G HA3 0.638 4.598 3.960 -0.000 0.000 0.293 133 G C -1.300 173.738 174.900 0.230 0.000 1.408 133 G CA -0.351 44.809 45.100 0.100 0.000 0.782 133 G HN 0.878 nan 8.290 nan 0.000 0.482 134 T N 0.872 115.532 114.554 0.177 0.000 2.809 134 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 134 T C -0.256 174.617 174.700 0.289 0.000 0.992 134 T CA -0.086 62.179 62.100 0.275 0.000 0.957 134 T CB 0.937 69.995 68.868 0.316 0.000 0.942 134 T HN 0.413 nan 8.240 nan 0.000 0.439 135 I N 4.479 125.224 120.570 0.292 0.000 2.441 135 I HA 0.710 4.880 4.170 -0.000 0.000 0.295 135 I C -0.743 175.587 176.117 0.356 0.000 0.994 135 I CA -1.144 60.300 61.300 0.240 0.000 1.144 135 I CB 1.434 39.528 38.000 0.157 0.000 1.314 135 I HN 0.630 nan 8.210 nan 0.000 0.445 136 F N 2.523 122.572 119.950 0.165 0.000 2.631 136 F HA 0.928 5.455 4.527 -0.000 0.000 0.308 136 F C -0.469 175.365 175.800 0.057 0.000 1.097 136 F CA -0.986 57.106 58.000 0.153 0.000 0.952 136 F CB 1.612 40.656 39.000 0.072 0.000 1.307 136 F HN 0.426 nan 8.300 nan 0.000 0.450 137 G N 2.278 111.189 108.800 0.185 0.000 2.687 137 G HA2 0.661 4.621 3.960 -0.000 0.000 0.301 137 G HA3 0.661 4.621 3.960 -0.000 0.000 0.301 137 G C -1.862 173.004 174.900 -0.057 0.000 1.416 137 G CA -0.887 44.163 45.100 -0.084 0.000 1.005 137 G HN 0.797 nan 8.290 nan 0.000 0.509 138 I N 1.664 122.096 120.570 -0.230 0.000 2.378 138 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 138 I C -0.971 174.975 176.117 -0.286 0.000 0.992 138 I CA -0.811 60.406 61.300 -0.139 0.000 1.154 138 I CB 1.695 39.638 38.000 -0.096 0.000 1.315 138 I HN 0.366 nan 8.210 nan 0.000 0.448 139 Y N 4.207 124.581 120.300 0.124 0.000 2.562 139 Y HA 0.533 5.083 4.550 0.000 0.000 0.343 139 Y C 0.111 176.152 175.900 0.235 0.000 1.025 139 Y CA -0.879 57.299 58.100 0.130 0.000 1.082 139 Y CB 1.638 40.144 38.460 0.076 0.000 1.264 139 Y HN 0.420 nan 8.280 nan 0.000 0.478 140 R N 2.285 122.991 120.500 0.343 0.000 2.265 140 R HA 0.250 4.590 4.340 -0.000 0.000 0.319 140 R C -0.457 175.885 176.300 0.071 0.000 1.006 140 R CA -0.802 55.379 56.100 0.134 0.000 0.880 140 R CB 0.746 31.093 30.300 0.077 0.000 1.077 140 R HN 0.707 nan 8.270 nan 0.000 0.454 141 K N 3.846 124.239 120.400 -0.011 0.000 2.453 141 K HA -0.109 4.211 4.320 -0.000 0.000 0.280 141 K C 0.658 177.246 176.600 -0.020 0.000 1.045 141 K CA 0.447 56.728 56.287 -0.010 0.000 1.059 141 K CB 0.756 33.237 32.500 -0.031 0.000 0.901 141 K HN 0.576 nan 8.250 nan 0.000 0.475 142 K N 2.713 123.106 120.400 -0.012 0.000 2.121 142 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 142 K C 0.619 177.208 176.600 -0.018 0.000 1.041 142 K CA 0.357 56.637 56.287 -0.012 0.000 0.969 142 K CB 0.026 32.518 32.500 -0.013 0.000 0.799 142 K HN 0.535 nan 8.250 nan 0.000 0.456 143 S N 0.034 115.721 115.700 -0.021 0.000 2.585 143 S HA 0.015 4.485 4.470 -0.000 0.000 0.273 143 S C 0.848 175.437 174.600 -0.019 0.000 1.339 143 S CA 0.074 58.262 58.200 -0.020 0.000 1.028 143 S CB 1.217 64.404 63.200 -0.022 0.000 0.906 143 S HN 0.460 nan 8.310 nan 0.000 0.528 144 T N 0.104 114.648 114.554 -0.016 0.000 3.086 144 T HA 0.200 4.550 4.350 -0.000 0.000 0.250 144 T C -0.002 174.689 174.700 -0.014 0.000 1.074 144 T CA -0.389 61.701 62.100 -0.016 0.000 0.988 144 T CB -0.347 68.513 68.868 -0.014 0.000 0.988 144 T HN 0.563 nan 8.240 nan 0.000 0.530 145 D N 2.498 122.889 120.400 -0.014 0.000 2.362 145 D HA 0.119 4.759 4.640 -0.000 0.000 0.238 145 D C 0.550 176.842 176.300 -0.013 0.000 1.212 145 D CA -0.056 53.936 54.000 -0.013 0.000 0.902 145 D CB 0.456 41.248 40.800 -0.013 0.000 1.180 145 D HN 0.195 nan 8.370 nan 0.000 0.445 146 E N 1.522 121.714 120.200 -0.012 0.000 2.568 146 E HA 0.010 4.359 4.350 -0.000 0.000 0.262 146 E C -1.923 174.670 176.600 -0.012 0.000 0.961 146 E CA -0.833 55.559 56.400 -0.012 0.000 0.945 146 E CB -0.208 29.485 29.700 -0.012 0.000 0.924 146 E HN 0.236 nan 8.360 nan 0.000 0.467 147 P HA -0.073 nan 4.420 nan 0.000 0.262 147 P C -0.461 176.835 177.300 -0.006 0.000 1.182 147 P CA 0.361 63.457 63.100 -0.006 0.000 0.761 147 P CB 0.637 32.336 31.700 -0.002 0.000 0.795 148 S N 0.659 116.356 115.700 -0.006 0.000 2.688 148 S HA 0.212 4.682 4.470 -0.000 0.000 0.275 148 S C 1.129 175.726 174.600 -0.004 0.000 1.175 148 S CA -0.519 57.677 58.200 -0.006 0.000 0.818 148 S CB 1.224 64.417 63.200 -0.012 0.000 1.157 148 S HN 0.496 nan 8.310 nan 0.000 0.482 149 E N 0.998 121.197 120.200 -0.002 0.000 2.209 149 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 149 E C 1.257 177.844 176.600 -0.022 0.000 0.993 149 E CA 1.232 57.629 56.400 -0.004 0.000 0.819 149 E CB -0.504 29.202 29.700 0.009 0.000 0.745 149 E HN 0.659 nan 8.360 nan 0.000 0.477 150 K N 0.732 121.118 120.400 -0.024 0.000 2.152 150 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 150 K C 1.550 178.119 176.600 -0.052 0.000 1.048 150 K CA 1.475 57.741 56.287 -0.036 0.000 0.933 150 K CB -0.060 32.423 32.500 -0.028 0.000 0.721 150 K HN 0.230 nan 8.250 nan 0.000 0.447 151 D N 0.719 121.094 120.400 -0.041 0.000 2.350 151 D HA -0.083 4.557 4.640 -0.000 0.000 0.216 151 D C 1.333 177.583 176.300 -0.083 0.000 0.968 151 D CA 0.797 54.768 54.000 -0.049 0.000 0.894 151 D CB 0.172 40.962 40.800 -0.017 0.000 0.909 151 D HN 0.265 nan 8.370 nan 0.000 0.520 152 A N 0.108 122.880 122.820 -0.081 0.000 2.308 152 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 152 A C 1.271 178.742 177.584 -0.188 0.000 1.216 152 A CA -0.208 51.762 52.037 -0.111 0.000 0.864 152 A CB -0.037 18.943 19.000 -0.033 0.000 0.902 152 A HN 0.119 nan 8.150 nan 0.000 0.499 153 L N 1.244 122.367 121.223 -0.167 0.000 2.865 153 L HA 0.201 4.541 4.340 -0.000 0.000 0.233 153 L C -0.244 176.506 176.870 -0.201 0.000 1.320 153 L CA -0.049 54.696 54.840 -0.157 0.000 1.225 153 L CB -0.349 41.653 42.059 -0.096 0.000 1.542 153 L HN 0.420 nan 8.230 nan 0.000 0.432 154 Q N 1.723 121.308 119.800 -0.357 0.000 2.306 154 Q HA 0.467 4.807 4.340 -0.000 0.000 0.265 154 Q C -2.354 173.482 176.000 -0.275 0.000 1.022 154 Q CA -2.093 53.494 55.803 -0.361 0.000 0.853 154 Q CB 2.143 30.536 28.738 -0.576 0.000 1.327 154 Q HN 0.055 nan 8.270 nan 0.000 0.449 155 P HA -0.028 nan 4.420 nan 0.000 0.271 155 P C 0.438 177.829 177.300 0.151 0.000 1.216 155 P CA 0.117 63.226 63.100 0.015 0.000 0.776 155 P CB 0.781 32.497 31.700 0.027 0.000 0.881 156 G N 2.826 111.747 108.800 0.202 0.000 2.516 156 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.221 156 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.221 156 G C 1.608 176.664 174.900 0.260 0.000 1.107 156 G CA 0.408 45.681 45.100 0.287 0.000 0.747 156 G HN 0.419 nan 8.290 nan 0.000 0.567 157 R N 0.812 121.435 120.500 0.206 0.000 2.193 157 R HA -0.009 4.331 4.340 -0.000 0.000 0.229 157 R C 1.618 178.043 176.300 0.207 0.000 1.110 157 R CA 1.092 57.304 56.100 0.186 0.000 0.988 157 R CB -0.308 30.065 30.300 0.122 0.000 0.871 157 R HN 0.282 nan 8.270 nan 0.000 0.458 158 N N -0.252 118.604 118.700 0.260 0.000 2.398 158 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 158 N C -0.249 175.416 175.510 0.258 0.000 1.122 158 N CA 0.115 53.329 53.050 0.273 0.000 0.866 158 N CB 0.041 38.688 38.487 0.266 0.000 0.970 158 N HN 0.184 nan 8.380 nan 0.000 0.462 159 L N 0.643 121.899 121.223 0.055 0.000 2.559 159 L HA -0.055 4.285 4.340 -0.000 0.000 0.282 159 L C 1.364 178.073 176.870 -0.268 0.000 1.232 159 L CA -0.116 54.436 54.840 -0.481 0.000 0.885 159 L CB 0.782 42.266 42.059 -0.957 0.000 1.131 159 L HN -0.067 nan 8.230 nan 0.000 0.498 160 V N 2.481 122.245 119.914 -0.249 0.000 3.125 160 V HA 0.279 4.399 4.120 -0.000 0.000 0.249 160 V C 0.613 176.646 176.094 -0.102 0.000 1.113 160 V CA 1.037 63.301 62.300 -0.060 0.000 1.106 160 V CB 0.201 32.051 31.823 0.045 0.000 0.768 160 V HN 0.874 nan 8.190 nan 0.000 0.468 161 A N -0.853 121.793 122.820 -0.290 0.000 2.599 161 A HA 0.896 5.216 4.320 -0.000 0.000 0.294 161 A C -1.056 176.339 177.584 -0.316 0.000 1.055 161 A CA 0.177 52.105 52.037 -0.182 0.000 0.683 161 A CB 1.249 20.234 19.000 -0.025 0.000 1.278 161 A HN 0.881 nan 8.150 nan 0.000 0.412 162 A N -0.389 122.304 122.820 -0.211 0.000 2.586 162 A HA 1.087 5.407 4.320 -0.000 0.000 0.290 162 A C -0.007 177.271 177.584 -0.511 0.000 1.086 162 A CA 0.208 52.002 52.037 -0.404 0.000 0.665 162 A CB 0.814 19.543 19.000 -0.452 0.000 1.279 162 A HN 2.872 nan 8.150 nan 0.000 0.423 163 G N -1.378 106.732 108.800 -1.151 0.000 2.336 163 G HA2 0.683 4.642 3.960 -0.000 0.000 0.286 163 G HA3 0.683 4.642 3.960 -0.000 0.000 0.286 163 G C -1.370 172.993 174.900 -0.894 0.000 1.269 163 G CA 0.527 45.106 45.100 -0.868 0.000 0.873 163 G HN 2.335 nan 8.290 nan 0.000 0.494 164 Y N -2.788 117.322 120.300 -0.316 0.000 2.713 164 Y HA 0.844 5.394 4.550 -0.000 0.000 0.335 164 Y C -0.392 175.491 175.900 -0.027 0.000 1.222 164 Y CA -1.231 56.814 58.100 -0.091 0.000 1.061 164 Y CB 1.154 39.534 38.460 -0.134 0.000 1.314 164 Y HN 1.533 nan 8.280 nan 0.000 0.453 165 A N 1.966 124.863 122.820 0.129 0.000 2.330 165 A HA 0.704 5.024 4.320 -0.000 0.000 0.313 165 A C -2.063 175.306 177.584 -0.358 0.000 1.124 165 A CA -0.671 51.268 52.037 -0.163 0.000 0.774 165 A CB 1.306 20.174 19.000 -0.221 0.000 1.198 165 A HN 0.864 nan 8.150 nan 0.000 0.465 166 L N 2.830 123.859 121.223 -0.324 0.000 2.287 166 L HA 0.637 4.977 4.340 -0.000 0.000 0.287 166 L C -1.571 175.072 176.870 -0.380 0.000 1.022 166 L CA -0.380 54.261 54.840 -0.332 0.000 0.814 166 L CB 0.613 42.536 42.059 -0.228 0.000 1.217 166 L HN 0.563 nan 8.230 nan 0.000 0.420 167 Y N 5.440 125.763 120.300 0.040 0.000 2.907 167 Y HA 0.631 5.180 4.550 -0.000 0.000 0.332 167 Y C 0.919 176.830 175.900 0.018 0.000 1.211 167 Y CA -0.225 57.897 58.100 0.036 0.000 1.387 167 Y CB 0.392 38.876 38.460 0.040 0.000 1.396 167 Y HN 0.725 nan 8.280 nan 0.000 0.519 168 G N 0.281 109.133 108.800 0.088 0.000 3.271 168 G HA2 0.142 4.102 3.960 -0.000 0.000 0.174 168 G HA3 0.142 4.102 3.960 -0.000 0.000 0.174 168 G C 1.127 176.064 174.900 0.062 0.000 1.385 168 G CA 0.030 45.167 45.100 0.062 0.000 0.979 168 G HN 0.374 nan 8.290 nan 0.000 0.610 169 S N -0.399 115.329 115.700 0.047 0.000 2.387 169 S HA 0.248 4.718 4.470 -0.000 0.000 0.230 169 S C 1.022 175.647 174.600 0.043 0.000 1.035 169 S CA 1.392 59.617 58.200 0.042 0.000 1.014 169 S CB -0.386 62.838 63.200 0.039 0.000 0.836 169 S HN 1.395 nan 8.310 nan 0.000 0.466 170 A N 0.011 122.858 122.820 0.045 0.000 2.569 170 A HA 0.702 5.022 4.320 -0.000 0.000 0.290 170 A C -0.569 177.052 177.584 0.062 0.000 1.136 170 A CA -0.732 51.334 52.037 0.048 0.000 0.710 170 A CB 1.085 20.107 19.000 0.037 0.000 1.303 170 A HN 0.141 nan 8.150 nan 0.000 0.413 171 T N 1.634 116.239 114.554 0.085 0.000 2.767 171 T HA 0.574 4.923 4.350 -0.000 0.000 0.288 171 T C -0.323 174.460 174.700 0.137 0.000 0.963 171 T CA 0.129 62.302 62.100 0.123 0.000 1.019 171 T CB 0.380 69.379 68.868 0.219 0.000 0.923 171 T HN 0.619 nan 8.240 nan 0.000 0.468 172 M N 4.344 123.982 119.600 0.063 0.000 2.457 172 M HA 0.667 5.147 4.480 -0.000 0.000 0.300 172 M C -2.046 174.233 176.300 -0.034 0.000 1.141 172 M CA -1.071 54.268 55.300 0.066 0.000 0.901 172 M CB 1.963 34.527 32.600 -0.059 0.000 1.687 172 M HN 0.546 nan 8.290 nan 0.000 0.449 173 L N 5.149 126.334 121.223 -0.064 0.000 2.305 173 L HA 0.654 4.994 4.340 -0.000 0.000 0.284 173 L C -1.606 175.146 176.870 -0.197 0.000 1.013 173 L CA -0.578 54.102 54.840 -0.266 0.000 0.819 173 L CB 1.745 43.393 42.059 -0.684 0.000 1.227 173 L HN 0.571 nan 8.230 nan 0.000 0.417 174 V N 6.155 125.811 119.914 -0.431 0.000 2.350 174 V HA 0.382 4.501 4.120 -0.000 0.000 0.276 174 V C -0.381 175.525 176.094 -0.312 0.000 1.028 174 V CA -0.479 61.550 62.300 -0.451 0.000 0.860 174 V CB 1.440 32.708 31.823 -0.925 0.000 0.990 174 V HN 0.559 nan 8.190 nan 0.000 0.453 175 L N 5.687 126.870 121.223 -0.066 0.000 2.325 175 L HA 0.901 5.241 4.340 -0.000 0.000 0.281 175 L C 0.047 176.957 176.870 0.067 0.000 1.004 175 L CA -0.204 54.660 54.840 0.041 0.000 0.823 175 L CB 1.389 43.519 42.059 0.118 0.000 1.236 175 L HN 0.677 nan 8.230 nan 0.000 0.415 176 A N 6.603 129.476 122.820 0.088 0.000 2.318 176 A HA 0.930 5.250 4.320 -0.000 0.000 0.324 176 A C -0.635 177.140 177.584 0.317 0.000 1.170 176 A CA -0.543 51.592 52.037 0.162 0.000 0.810 176 A CB 0.946 20.040 19.000 0.158 0.000 1.198 176 A HN 0.809 nan 8.150 nan 0.000 0.484 177 M N 0.249 120.001 119.600 0.254 0.000 3.079 177 M HA 0.283 4.763 4.480 -0.000 0.000 0.277 177 M C -0.199 176.200 176.300 0.165 0.000 1.317 177 M CA -0.810 54.651 55.300 0.269 0.000 0.793 177 M CB 1.133 33.850 32.600 0.194 0.000 1.690 177 M HN 0.661 nan 8.290 nan 0.000 0.451 178 D N 0.843 121.333 120.400 0.150 0.000 2.158 178 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 178 D C 1.807 178.137 176.300 0.049 0.000 0.995 178 D CA 1.651 55.699 54.000 0.080 0.000 0.846 178 D CB -0.102 40.745 40.800 0.079 0.000 0.941 178 D HN 0.763 nan 8.370 nan 0.000 0.456 179 C N -0.755 118.589 119.300 0.073 0.000 2.466 179 C HA 0.481 4.941 4.460 -0.000 0.000 0.283 179 C C 1.344 176.378 174.990 0.074 0.000 1.472 179 C CA 0.177 59.239 59.018 0.073 0.000 1.765 179 C CB -1.094 26.704 27.740 0.097 0.000 1.724 179 C HN 0.396 nan 8.230 nan 0.000 0.560 180 G N -0.564 108.271 108.800 0.057 0.000 2.331 180 G HA2 0.242 4.202 3.960 -0.000 0.000 0.479 180 G HA3 0.242 4.202 3.960 -0.000 0.000 0.479 180 G C -1.193 173.726 174.900 0.032 0.000 1.262 180 G CA -0.224 44.889 45.100 0.022 0.000 1.029 180 G HN 0.769 nan 8.290 nan 0.000 0.487 181 V N 1.017 120.924 119.914 -0.011 0.000 2.417 181 V HA 0.666 4.786 4.120 -0.000 0.000 0.291 181 V C -0.147 175.891 176.094 -0.093 0.000 1.024 181 V CA -0.801 61.478 62.300 -0.034 0.000 0.861 181 V CB 1.487 33.276 31.823 -0.056 0.000 0.985 181 V HN 0.710 nan 8.190 nan 0.000 0.436 182 N N 2.347 120.965 118.700 -0.137 0.000 2.258 182 N HA 0.615 5.355 4.740 -0.000 0.000 0.299 182 N C -1.218 174.035 175.510 -0.429 0.000 1.047 182 N CA -0.420 52.410 53.050 -0.367 0.000 0.814 182 N CB 1.811 39.925 38.487 -0.622 0.000 1.413 182 N HN 0.635 nan 8.380 nan 0.000 0.478 183 C N 2.048 121.014 119.300 -0.556 0.000 2.303 183 C HA 0.567 5.027 4.460 -0.000 0.000 0.326 183 C C -0.814 173.816 174.990 -0.600 0.000 1.285 183 C CA -0.828 57.955 59.018 -0.392 0.000 1.675 183 C CB -1.349 26.280 27.740 -0.185 0.000 2.289 183 C HN 0.575 nan 8.230 nan 0.000 0.512 184 F N 2.763 122.628 119.950 -0.141 0.000 2.482 184 F HA 0.611 5.138 4.527 -0.000 0.000 0.331 184 F C 0.178 176.045 175.800 0.113 0.000 1.115 184 F CA -0.957 57.021 58.000 -0.037 0.000 0.955 184 F CB 1.257 40.212 39.000 -0.075 0.000 1.136 184 F HN 0.380 nan 8.300 nan 0.000 0.452 185 M N 3.973 123.739 119.600 0.275 0.000 2.238 185 M HA 0.483 4.963 4.480 -0.000 0.000 0.350 185 M C -1.336 175.094 176.300 0.216 0.000 1.138 185 M CA -0.866 54.562 55.300 0.214 0.000 1.040 185 M CB 1.101 33.754 32.600 0.088 0.000 1.639 185 M HN 0.539 nan 8.290 nan 0.000 0.451 186 L N 5.227 126.514 121.223 0.107 0.000 2.313 186 L HA 0.331 4.671 4.340 -0.000 0.000 0.282 186 L C -0.744 176.038 176.870 -0.147 0.000 1.092 186 L CA 0.444 55.121 54.840 -0.272 0.000 0.831 186 L CB 0.274 42.042 42.059 -0.485 0.000 1.159 186 L HN 0.633 nan 8.230 nan 0.000 0.442 187 D N 7.604 127.915 120.400 -0.148 0.000 2.411 187 D HA 0.236 4.875 4.640 -0.000 0.000 0.225 187 D C -1.747 174.490 176.300 -0.105 0.000 1.156 187 D CA -1.972 51.977 54.000 -0.083 0.000 0.874 187 D CB 1.614 42.384 40.800 -0.050 0.000 1.034 187 D HN 0.416 nan 8.370 nan 0.000 0.502 188 P HA -0.143 nan 4.420 nan 0.000 0.221 188 P C 1.060 178.325 177.300 -0.058 0.000 1.145 188 P CA 0.637 63.692 63.100 -0.075 0.000 0.795 188 P CB 0.290 31.960 31.700 -0.049 0.000 0.775 189 A N 0.602 123.394 122.820 -0.046 0.000 1.972 189 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 189 A C 2.061 179.623 177.584 -0.037 0.000 1.169 189 A CA 1.693 53.710 52.037 -0.034 0.000 0.635 189 A CB -1.142 17.843 19.000 -0.025 0.000 0.810 189 A HN 0.428 nan 8.150 nan 0.000 0.446 190 I N -6.022 114.519 120.570 -0.048 0.000 4.225 190 I HA 0.502 4.672 4.170 -0.000 0.000 0.327 190 I C 0.904 176.982 176.117 -0.065 0.000 1.422 190 I CA 0.193 61.466 61.300 -0.045 0.000 1.150 190 I CB 0.015 37.996 38.000 -0.031 0.000 1.192 190 I HN 0.269 nan 8.210 nan 0.000 0.440 191 G N 2.308 111.049 108.800 -0.097 0.000 2.371 191 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.299 191 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.299 191 G C -0.354 174.450 174.900 -0.160 0.000 1.014 191 G CA 0.874 45.889 45.100 -0.142 0.000 1.097 191 G HN 0.705 nan 8.290 nan 0.000 0.512 192 E N -0.968 119.124 120.200 -0.180 0.000 2.292 192 E HA 0.679 5.029 4.350 -0.000 0.000 0.272 192 E C -0.666 175.846 176.600 -0.147 0.000 0.881 192 E CA -1.027 55.303 56.400 -0.117 0.000 0.754 192 E CB 0.725 30.409 29.700 -0.027 0.000 1.201 192 E HN 0.071 nan 8.360 nan 0.000 0.425 193 F N 4.482 124.442 119.950 0.017 0.000 2.413 193 F HA 0.313 4.840 4.527 -0.000 0.000 0.359 193 F C -0.015 175.870 175.800 0.142 0.000 1.122 193 F CA -0.503 57.532 58.000 0.058 0.000 1.160 193 F CB 0.451 39.438 39.000 -0.021 0.000 1.146 193 F HN 0.317 nan 8.300 nan 0.000 0.514 194 I N 5.320 126.071 120.570 0.303 0.000 2.353 194 I HA 0.124 4.294 4.170 -0.000 0.000 0.293 194 I C -0.104 176.129 176.117 0.194 0.000 0.992 194 I CA -0.946 60.485 61.300 0.219 0.000 1.268 194 I CB 1.243 39.302 38.000 0.099 0.000 1.387 194 I HN 0.314 nan 8.210 nan 0.000 0.478 195 L N 8.714 130.010 121.223 0.122 0.000 2.500 195 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 195 L C 0.777 177.517 176.870 -0.217 0.000 1.149 195 L CA 0.547 55.217 54.840 -0.282 0.000 0.897 195 L CB 0.639 42.536 42.059 -0.269 0.000 1.178 195 L HN 0.534 nan 8.230 nan 0.000 0.473 196 V N -0.044 119.709 119.914 -0.268 0.000 3.604 196 V HA 0.501 4.621 4.120 -0.000 0.000 0.277 196 V C -0.080 175.907 176.094 -0.178 0.000 1.399 196 V CA 0.082 62.286 62.300 -0.160 0.000 1.034 196 V CB 0.259 32.028 31.823 -0.090 0.000 0.824 196 V HN 0.741 nan 8.190 nan 0.000 0.439 197 D N 1.761 122.000 120.400 -0.268 0.000 2.479 197 D HA 0.370 5.010 4.640 -0.000 0.000 0.246 197 D C -1.007 175.125 176.300 -0.279 0.000 1.336 197 D CA -0.210 53.657 54.000 -0.222 0.000 0.967 197 D CB 2.083 42.776 40.800 -0.178 0.000 1.275 197 D HN 0.458 nan 8.370 nan 0.000 0.577 198 K N 0.778 121.055 120.400 -0.205 0.000 2.143 198 K HA 0.251 4.571 4.320 -0.000 0.000 0.272 198 K C -0.044 176.488 176.600 -0.114 0.000 1.001 198 K CA -0.742 55.438 56.287 -0.179 0.000 0.915 198 K CB 1.212 33.646 32.500 -0.109 0.000 1.047 198 K HN 0.197 nan 8.250 nan 0.000 0.458 199 D N 1.224 121.571 120.400 -0.089 0.000 2.810 199 D HA -0.166 4.474 4.640 -0.000 0.000 0.224 199 D C -0.822 175.442 176.300 -0.061 0.000 1.222 199 D CA 0.282 54.253 54.000 -0.048 0.000 0.698 199 D CB -0.562 40.228 40.800 -0.016 0.000 0.961 199 D HN 0.221 nan 8.370 nan 0.000 0.403 200 V N 2.294 122.159 119.914 -0.081 0.000 2.715 200 V HA 0.196 4.316 4.120 -0.000 0.000 0.299 200 V C 0.889 176.948 176.094 -0.057 0.000 1.054 200 V CA 0.298 62.552 62.300 -0.077 0.000 1.077 200 V CB 1.474 33.240 31.823 -0.095 0.000 0.972 200 V HN 0.163 nan 8.190 nan 0.000 0.484 201 K N 4.346 124.716 120.400 -0.050 0.000 2.397 201 K HA 0.521 4.841 4.320 -0.000 0.000 0.253 201 K C -0.524 176.056 176.600 -0.033 0.000 0.932 201 K CA -0.667 55.598 56.287 -0.037 0.000 0.795 201 K CB 2.828 35.312 32.500 -0.027 0.000 1.159 201 K HN 0.643 nan 8.250 nan 0.000 0.424 202 I N 1.802 122.358 120.570 -0.024 0.000 2.720 202 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 202 I C 0.260 176.378 176.117 0.001 0.000 1.090 202 I CA -0.223 61.069 61.300 -0.014 0.000 1.384 202 I CB 0.644 38.644 38.000 -0.001 0.000 1.420 202 I HN 0.382 nan 8.210 nan 0.000 0.575 203 K N 5.520 125.927 120.400 0.010 0.000 2.469 203 K HA -0.063 4.257 4.320 -0.000 0.000 0.274 203 K C 0.851 177.470 176.600 0.031 0.000 0.983 203 K CA 0.140 56.439 56.287 0.020 0.000 0.974 203 K CB 0.617 33.135 32.500 0.030 0.000 0.913 203 K HN 0.522 nan 8.250 nan 0.000 0.493 204 K N 1.939 122.356 120.400 0.029 0.000 2.063 204 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 204 K C 0.177 176.812 176.600 0.058 0.000 1.048 204 K CA 1.582 57.892 56.287 0.038 0.000 0.928 204 K CB 0.209 32.728 32.500 0.031 0.000 0.713 204 K HN 0.377 nan 8.250 nan 0.000 0.442 205 K N -0.687 119.749 120.400 0.060 0.000 2.525 205 K HA 0.308 4.628 4.320 -0.000 0.000 0.254 205 K C -0.972 175.662 176.600 0.057 0.000 0.934 205 K CA -0.687 55.652 56.287 0.087 0.000 0.802 205 K CB 2.008 34.563 32.500 0.092 0.000 1.295 205 K HN 0.167 nan 8.250 nan 0.000 0.433 206 G N 1.598 110.445 108.800 0.079 0.000 2.753 206 G HA2 0.396 4.356 3.960 -0.000 0.000 0.285 206 G HA3 0.396 4.356 3.960 -0.000 0.000 0.285 206 G C -0.592 174.137 174.900 -0.285 0.000 1.344 206 G CA -0.556 44.537 45.100 -0.012 0.000 1.050 206 G HN 0.592 nan 8.290 nan 0.000 0.532 207 K N -0.508 119.659 120.400 -0.389 0.000 2.619 207 K HA 0.314 4.634 4.320 -0.000 0.000 0.201 207 K C -0.747 175.623 176.600 -0.385 0.000 1.090 207 K CA -0.107 55.681 56.287 -0.831 0.000 1.063 207 K CB 0.854 33.070 32.500 -0.474 0.000 0.810 207 K HN 0.139 nan 8.250 nan 0.000 0.506 208 I N 1.583 122.157 120.570 0.007 0.000 2.569 208 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 208 I C -0.832 175.542 176.117 0.429 0.000 1.088 208 I CA -1.163 60.265 61.300 0.212 0.000 1.047 208 I CB 1.395 39.443 38.000 0.080 0.000 1.237 208 I HN 0.054 nan 8.210 nan 0.000 0.421 209 Y N 2.819 123.283 120.300 0.274 0.000 2.429 209 Y HA 0.794 5.344 4.550 -0.000 0.000 0.342 209 Y C -0.442 175.565 175.900 0.178 0.000 1.004 209 Y CA -1.328 56.905 58.100 0.222 0.000 1.075 209 Y CB 1.780 40.323 38.460 0.139 0.000 1.214 209 Y HN 0.472 nan 8.280 nan 0.000 0.455 210 S N 5.747 121.538 115.700 0.150 0.000 2.647 210 S HA 0.856 5.326 4.470 -0.000 0.000 0.300 210 S C -1.337 173.302 174.600 0.064 0.000 1.129 210 S CA -0.593 57.695 58.200 0.148 0.000 1.029 210 S CB 0.195 63.634 63.200 0.399 0.000 1.007 210 S HN 1.170 nan 8.310 nan 0.000 0.484 211 L N 2.411 123.548 121.223 -0.144 0.000 2.921 211 L HA 0.621 4.961 4.340 -0.000 0.000 0.261 211 L C -1.508 174.793 176.870 -0.948 0.000 0.984 211 L CA -1.092 53.412 54.840 -0.562 0.000 0.951 211 L CB 1.452 43.325 42.059 -0.310 0.000 1.495 211 L HN 0.513 nan 8.230 nan 0.000 0.414 212 N N 1.487 119.509 118.700 -1.130 0.000 2.402 212 N HA 0.137 4.877 4.740 -0.000 0.000 0.259 212 N C 0.264 175.642 175.510 -0.220 0.000 1.167 212 N CA 0.211 52.801 53.050 -0.765 0.000 0.949 212 N CB 0.742 38.899 38.487 -0.550 0.000 1.212 212 N HN 0.813 nan 8.380 nan 0.000 0.493 213 E N 1.525 121.642 120.200 -0.138 0.000 2.511 213 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 213 E C 1.387 177.895 176.600 -0.155 0.000 1.066 213 E CA 0.094 56.498 56.400 0.007 0.000 0.871 213 E CB 0.194 29.948 29.700 0.089 0.000 0.863 213 E HN 0.701 nan 8.360 nan 0.000 0.520 214 G N 0.236 108.876 108.800 -0.267 0.000 2.559 214 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 214 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 214 G C 0.793 175.461 174.900 -0.387 0.000 1.126 214 G CA 0.291 45.206 45.100 -0.309 0.000 0.778 214 G HN 0.246 nan 8.290 nan 0.000 0.543 215 Y N 0.638 120.681 120.300 -0.428 0.000 2.466 215 Y HA 0.424 4.974 4.550 -0.000 0.000 0.272 215 Y C 2.567 177.843 175.900 -1.040 0.000 1.169 215 Y CA -0.669 57.051 58.100 -0.633 0.000 1.285 215 Y CB -0.163 37.891 38.460 -0.676 0.000 1.078 215 Y HN 0.220 nan 8.280 nan 0.000 0.523 216 A N 0.896 123.288 122.820 -0.714 0.000 1.909 216 A HA -0.382 3.938 4.320 -0.000 0.000 0.221 216 A C 2.355 179.777 177.584 -0.270 0.000 1.223 216 A CA 2.431 54.177 52.037 -0.486 0.000 0.658 216 A CB -0.683 18.250 19.000 -0.112 0.000 0.831 216 A HN 0.463 nan 8.150 nan 0.000 0.462 217 K N -1.157 119.136 120.400 -0.179 0.000 2.113 217 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 217 K C 0.568 177.131 176.600 -0.062 0.000 1.047 217 K CA 1.899 58.136 56.287 -0.083 0.000 0.928 217 K CB -0.177 32.288 32.500 -0.059 0.000 0.716 217 K HN 0.424 nan 8.250 nan 0.000 0.446 218 D N -0.550 119.784 120.400 -0.110 0.000 2.349 218 D HA 0.041 4.681 4.640 -0.000 0.000 0.214 218 D C -0.220 176.111 176.300 0.052 0.000 1.063 218 D CA 0.050 54.028 54.000 -0.037 0.000 0.847 218 D CB 0.060 40.839 40.800 -0.035 0.000 0.933 218 D HN -0.008 nan 8.370 nan 0.000 0.513 219 F N 2.068 122.034 119.950 0.026 0.000 2.545 219 F HA 0.072 4.599 4.527 -0.000 0.000 0.348 219 F C 1.234 177.033 175.800 -0.001 0.000 1.163 219 F CA -1.408 56.600 58.000 0.013 0.000 1.331 219 F CB 0.137 39.152 39.000 0.025 0.000 1.138 219 F HN -0.091 nan 8.300 nan 0.000 0.602 220 D N 3.335 123.873 120.400 0.231 0.000 2.339 220 D HA 0.165 4.805 4.640 -0.000 0.000 0.245 220 D C -1.921 174.382 176.300 0.005 0.000 1.115 220 D CA -1.575 52.478 54.000 0.087 0.000 0.917 220 D CB 0.574 41.423 40.800 0.083 0.000 1.192 220 D HN 0.164 nan 8.370 nan 0.000 0.428 221 P HA -0.308 nan 4.420 nan 0.000 0.217 221 P C 1.158 178.179 177.300 -0.464 0.000 1.151 221 P CA 2.043 64.966 63.100 -0.295 0.000 0.849 221 P CB -0.055 31.403 31.700 -0.403 0.000 0.787 222 A N -0.258 122.308 122.820 -0.424 0.000 1.902 222 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 222 A C 2.522 180.119 177.584 0.023 0.000 1.181 222 A CA 1.796 53.711 52.037 -0.204 0.000 0.623 222 A CB -1.560 17.403 19.000 -0.062 0.000 0.818 222 A HN 0.091 nan 8.150 nan 0.000 0.443 223 V N -0.344 119.613 119.914 0.071 0.000 2.358 223 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 223 V C 2.733 178.816 176.094 -0.019 0.000 1.047 223 V CA 2.424 64.752 62.300 0.047 0.000 1.035 223 V CB -1.253 30.382 31.823 -0.313 0.000 0.658 223 V HN 0.595 nan 8.190 nan 0.000 0.452 224 T N -0.558 113.995 114.554 -0.000 0.000 2.684 224 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 224 T C 1.889 176.606 174.700 0.028 0.000 1.036 224 T CA 1.969 64.105 62.100 0.060 0.000 1.148 224 T CB -0.203 68.703 68.868 0.062 0.000 0.863 224 T HN 0.612 nan 8.240 nan 0.000 0.436 225 E N -0.490 119.718 120.200 0.013 0.000 2.072 225 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 225 E C 2.040 178.664 176.600 0.040 0.000 0.985 225 E CA 0.735 57.161 56.400 0.043 0.000 0.801 225 E CB -0.172 29.603 29.700 0.125 0.000 0.750 225 E HN 0.593 nan 8.360 nan 0.000 0.452 226 Y N 1.322 121.612 120.300 -0.017 0.000 2.145 226 Y HA -0.242 4.307 4.550 -0.000 0.000 0.286 226 Y C 2.008 177.838 175.900 -0.117 0.000 1.145 226 Y CA 1.521 59.607 58.100 -0.024 0.000 1.148 226 Y CB -0.203 38.331 38.460 0.122 0.000 0.981 226 Y HN 0.074 nan 8.280 nan 0.000 0.507 227 I N 0.429 120.862 120.570 -0.228 0.000 2.208 227 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 227 I C 2.301 178.206 176.117 -0.354 0.000 1.097 227 I CA 1.366 62.426 61.300 -0.399 0.000 1.363 227 I CB -1.485 36.428 38.000 -0.145 0.000 1.051 227 I HN 0.360 nan 8.210 nan 0.000 0.413 228 Q N 0.672 120.388 119.800 -0.140 0.000 2.135 228 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 228 Q C 2.372 178.355 176.000 -0.029 0.000 0.981 228 Q CA 1.397 57.203 55.803 0.006 0.000 0.856 228 Q CB -0.301 28.450 28.738 0.022 0.000 0.902 228 Q HN 0.531 nan 8.270 nan 0.000 0.425 229 R N -0.064 120.319 120.500 -0.196 0.000 2.148 229 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 229 R C 2.037 178.120 176.300 -0.361 0.000 1.088 229 R CA 0.777 56.743 56.100 -0.223 0.000 0.985 229 R CB 0.072 30.224 30.300 -0.246 0.000 0.880 229 R HN -0.044 nan 8.270 nan 0.000 0.451 230 K N 0.705 120.746 120.400 -0.599 0.000 2.167 230 K HA -0.014 4.305 4.320 -0.000 0.000 0.203 230 K C 1.612 177.969 176.600 -0.406 0.000 1.052 230 K CA 1.281 57.145 56.287 -0.704 0.000 0.956 230 K CB 0.242 32.082 32.500 -1.099 0.000 0.735 230 K HN 0.033 nan 8.250 nan 0.000 0.451 231 K N -1.166 119.006 120.400 -0.381 0.000 2.166 231 K HA 0.095 4.414 4.320 -0.000 0.000 0.201 231 K C -0.178 176.036 176.600 -0.644 0.000 1.052 231 K CA 0.653 56.670 56.287 -0.449 0.000 0.969 231 K CB 0.264 32.484 32.500 -0.466 0.000 0.761 231 K HN -0.021 nan 8.250 nan 0.000 0.459 232 F N 1.620 121.507 119.950 -0.105 0.000 2.449 232 F HA 0.298 4.825 4.527 0.000 0.000 0.329 232 F C -2.510 173.245 175.800 -0.074 0.000 1.245 232 F CA -2.770 55.190 58.000 -0.067 0.000 1.193 232 F CB 0.774 39.740 39.000 -0.057 0.000 1.425 232 F HN -0.286 nan 8.300 nan 0.000 0.544 233 P HA -0.003 nan 4.420 nan 0.000 0.260 233 P C -2.006 175.318 177.300 0.040 0.000 1.185 233 P CA -0.628 62.477 63.100 0.008 0.000 0.763 233 P CB 0.535 32.244 31.700 0.015 0.000 0.776 234 P HA -0.135 nan 4.420 nan 0.000 0.223 234 P C 0.663 177.977 177.300 0.023 0.000 1.151 234 P CA 1.311 64.426 63.100 0.026 0.000 0.787 234 P CB -0.047 31.658 31.700 0.009 0.000 0.788 235 D N -2.131 118.282 120.400 0.023 0.000 2.336 235 D HA -0.016 4.624 4.640 -0.000 0.000 0.228 235 D C 0.112 176.428 176.300 0.027 0.000 1.120 235 D CA -0.274 53.740 54.000 0.023 0.000 0.839 235 D CB -1.166 39.649 40.800 0.025 0.000 0.932 235 D HN -0.048 nan 8.370 nan 0.000 0.509 236 N N 0.408 119.127 118.700 0.031 0.000 2.681 236 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 236 N C 0.000 175.527 175.510 0.027 0.000 1.133 236 N CA 1.143 54.212 53.050 0.032 0.000 0.732 236 N CB -1.654 36.850 38.487 0.028 0.000 1.107 236 N HN 0.608 nan 8.380 nan 0.000 0.559 237 S N -0.723 114.997 115.700 0.033 0.000 2.640 237 S HA 0.610 5.080 4.470 -0.000 0.000 0.262 237 S C 0.732 175.353 174.600 0.035 0.000 1.232 237 S CA -0.229 57.992 58.200 0.036 0.000 0.988 237 S CB 1.274 64.506 63.200 0.053 0.000 1.034 237 S HN 0.420 nan 8.310 nan 0.000 0.569 238 A N 1.503 124.343 122.820 0.033 0.000 2.450 238 A HA 0.538 4.858 4.320 -0.000 0.000 0.255 238 A C -2.325 175.298 177.584 0.064 0.000 1.096 238 A CA -1.299 50.753 52.037 0.024 0.000 0.778 238 A CB -1.068 17.932 19.000 0.000 0.000 1.031 238 A HN 0.653 nan 8.150 nan 0.000 0.494 239 P HA 0.165 nan 4.420 nan 0.000 0.269 239 P C -0.657 176.751 177.300 0.180 0.000 1.209 239 P CA 0.129 63.267 63.100 0.063 0.000 0.776 239 P CB 0.175 31.839 31.700 -0.059 0.000 0.876 240 Y N 0.776 121.067 120.300 -0.015 0.000 2.457 240 Y HA 0.363 4.913 4.550 0.000 0.000 0.341 240 Y C 1.670 177.656 175.900 0.144 0.000 1.240 240 Y CA 0.202 58.351 58.100 0.081 0.000 1.437 240 Y CB -0.186 38.367 38.460 0.155 0.000 1.328 240 Y HN 0.384 nan 8.280 nan 0.000 0.588 241 G N 0.229 109.152 108.800 0.205 0.000 2.476 241 G HA2 0.568 4.527 3.960 -0.000 0.000 0.286 241 G HA3 0.568 4.527 3.960 -0.000 0.000 0.286 241 G C -1.212 173.713 174.900 0.042 0.000 1.177 241 G CA -0.381 44.778 45.100 0.098 0.000 0.870 241 G HN 0.801 nan 8.290 nan 0.000 0.528 242 A N 1.371 124.129 122.820 -0.105 0.000 2.350 242 A HA 0.900 5.220 4.320 -0.000 0.000 0.324 242 A C -0.180 177.292 177.584 -0.188 0.000 1.118 242 A CA -0.758 51.041 52.037 -0.397 0.000 0.783 242 A CB 1.340 20.046 19.000 -0.490 0.000 1.236 242 A HN 0.531 nan 8.150 nan 0.000 0.457 243 R N 0.642 121.048 120.500 -0.156 0.000 2.548 243 R HA 0.412 4.752 4.340 -0.000 0.000 0.280 243 R C -2.358 174.015 176.300 0.122 0.000 1.061 243 R CA -0.451 55.646 56.100 -0.005 0.000 0.915 243 R CB 1.614 31.925 30.300 0.019 0.000 1.210 243 R HN 0.782 nan 8.270 nan 0.000 0.442 244 Y N 2.029 122.321 120.300 -0.014 0.000 2.294 244 Y HA 0.164 4.714 4.550 -0.000 0.000 0.329 244 Y C 0.307 176.235 175.900 0.047 0.000 1.135 244 Y CA -0.434 57.689 58.100 0.038 0.000 1.213 244 Y CB 1.033 39.505 38.460 0.020 0.000 1.141 244 Y HN 0.331 nan 8.280 nan 0.000 0.446 245 V N 3.566 123.313 119.914 -0.278 0.000 2.453 245 V HA 0.045 4.165 4.120 -0.000 0.000 0.247 245 V C 1.749 177.648 176.094 -0.325 0.000 1.048 245 V CA 2.191 64.359 62.300 -0.219 0.000 1.049 245 V CB -0.634 31.100 31.823 -0.148 0.000 0.672 245 V HN 1.231 nan 8.190 nan 0.000 0.457 246 G N -0.174 108.209 108.800 -0.695 0.000 2.179 246 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.220 246 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 246 G C 0.439 175.238 174.900 -0.169 0.000 0.990 246 G CA 0.296 45.125 45.100 -0.451 0.000 0.646 246 G HN 0.666 nan 8.290 nan 0.000 0.517 247 S N 0.159 115.749 115.700 -0.183 0.000 2.530 247 S HA 0.630 5.099 4.470 -0.000 0.000 0.322 247 S C 1.418 175.930 174.600 -0.147 0.000 1.085 247 S CA 0.388 58.533 58.200 -0.092 0.000 1.096 247 S CB 0.946 64.106 63.200 -0.067 0.000 0.988 247 S HN 0.402 nan 8.310 nan 0.000 0.466 248 M N 5.082 124.616 119.600 -0.109 0.000 2.082 248 M HA -0.102 4.378 4.480 -0.000 0.000 0.258 248 M C 1.294 177.375 176.300 -0.365 0.000 1.069 248 M CA 2.171 57.326 55.300 -0.242 0.000 1.102 248 M CB -0.359 32.166 32.600 -0.126 0.000 1.336 248 M HN 0.662 nan 8.290 nan 0.000 0.404 249 V N 0.750 120.485 119.914 -0.298 0.000 2.332 249 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 249 V C 2.659 178.533 176.094 -0.367 0.000 1.055 249 V CA 1.974 64.007 62.300 -0.445 0.000 1.038 249 V CB -1.501 30.124 31.823 -0.330 0.000 0.651 249 V HN 0.662 nan 8.190 nan 0.000 0.450 250 A N -0.362 122.326 122.820 -0.219 0.000 1.873 250 A HA -0.220 4.099 4.320 -0.000 0.000 0.215 250 A C 2.072 179.582 177.584 -0.124 0.000 1.186 250 A CA 1.831 53.794 52.037 -0.123 0.000 0.616 250 A CB -0.586 18.365 19.000 -0.082 0.000 0.823 250 A HN 0.529 nan 8.150 nan 0.000 0.442 251 D N -0.228 120.043 120.400 -0.214 0.000 2.117 251 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 251 D C 2.098 178.243 176.300 -0.257 0.000 0.987 251 D CA 1.511 55.388 54.000 -0.205 0.000 0.829 251 D CB -0.255 40.387 40.800 -0.264 0.000 0.961 251 D HN 0.213 nan 8.370 nan 0.000 0.460 252 V N 0.610 120.267 119.914 -0.429 0.000 2.358 252 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 252 V C 2.315 178.316 176.094 -0.155 0.000 1.047 252 V CA 1.576 63.669 62.300 -0.346 0.000 1.035 252 V CB -0.532 31.028 31.823 -0.439 0.000 0.658 252 V HN 0.211 nan 8.190 nan 0.000 0.452 253 H N 0.578 119.496 119.070 -0.254 0.000 2.353 253 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 253 H C 2.449 177.750 175.328 -0.045 0.000 1.090 253 H CA 2.181 58.182 56.048 -0.079 0.000 1.327 253 H CB -0.098 29.640 29.762 -0.040 0.000 1.383 253 H HN 0.238 nan 8.280 nan 0.000 0.508 254 R N -0.487 119.982 120.500 -0.052 0.000 2.096 254 R HA -0.116 4.223 4.340 -0.000 0.000 0.235 254 R C 1.756 178.051 176.300 -0.009 0.000 1.127 254 R CA 1.843 57.923 56.100 -0.033 0.000 0.968 254 R CB -0.258 30.099 30.300 0.094 0.000 0.861 254 R HN 0.371 nan 8.270 nan 0.000 0.440 255 T N 1.903 116.461 114.554 0.007 0.000 2.746 255 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 255 T C 1.687 176.387 174.700 0.000 0.000 1.039 255 T CA 1.291 63.422 62.100 0.051 0.000 1.142 255 T CB -0.252 68.662 68.868 0.077 0.000 0.866 255 T HN 0.173 nan 8.240 nan 0.000 0.444 256 L N 1.293 122.476 121.223 -0.066 0.000 2.017 256 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 256 L C 2.407 179.182 176.870 -0.157 0.000 1.073 256 L CA 1.554 56.342 54.840 -0.087 0.000 0.745 256 L CB -0.725 41.292 42.059 -0.069 0.000 0.894 256 L HN 0.077 nan 8.230 nan 0.000 0.432 257 V N -1.333 118.398 119.914 -0.304 0.000 2.323 257 V HA -0.279 3.841 4.120 -0.000 0.000 0.244 257 V C 2.043 177.960 176.094 -0.295 0.000 1.041 257 V CA 2.066 64.130 62.300 -0.394 0.000 1.025 257 V CB -0.696 30.733 31.823 -0.657 0.000 0.656 257 V HN 0.486 nan 8.190 nan 0.000 0.451 258 Y N -0.268 119.983 120.300 -0.082 0.000 2.478 258 Y HA 0.471 5.021 4.550 -0.000 0.000 0.261 258 Y C 1.466 177.348 175.900 -0.031 0.000 1.127 258 Y CA 0.265 58.336 58.100 -0.049 0.000 1.288 258 Y CB 0.631 39.068 38.460 -0.039 0.000 1.084 258 Y HN 0.415 nan 8.280 nan 0.000 0.530 259 G N 0.063 108.934 108.800 0.119 0.000 2.757 259 G HA2 0.242 4.202 3.960 -0.000 0.000 0.638 259 G HA3 0.242 4.202 3.960 -0.000 0.000 0.638 259 G C 0.025 175.000 174.900 0.125 0.000 1.344 259 G CA -0.576 44.581 45.100 0.095 0.000 0.855 259 G HN 1.043 nan 8.290 nan 0.000 0.537 260 G N -1.276 107.610 108.800 0.144 0.000 2.337 260 G HA2 0.445 4.405 3.960 -0.000 0.000 0.197 260 G HA3 0.445 4.405 3.960 -0.000 0.000 0.197 260 G C -0.583 174.461 174.900 0.240 0.000 1.238 260 G CA 0.170 45.401 45.100 0.219 0.000 1.119 260 G HN 2.250 nan 8.290 nan 0.000 0.514 261 I N -0.544 120.200 120.570 0.290 0.000 2.722 261 I HA 0.762 4.932 4.170 -0.000 0.000 0.295 261 I C -1.540 174.744 176.117 0.278 0.000 1.161 261 I CA -1.254 60.194 61.300 0.248 0.000 1.032 261 I CB 1.906 40.047 38.000 0.235 0.000 1.244 261 I HN 0.823 nan 8.210 nan 0.000 0.421 262 F N 7.946 127.942 119.950 0.076 0.000 2.507 262 F HA 0.782 5.309 4.527 -0.000 0.000 0.325 262 F C -1.974 173.836 175.800 0.017 0.000 1.116 262 F CA -0.609 57.440 58.000 0.080 0.000 0.930 262 F CB 1.396 40.447 39.000 0.084 0.000 1.146 262 F HN 0.180 nan 8.300 nan 0.000 0.447 263 L N 6.682 127.332 121.223 -0.954 0.000 2.401 263 L HA 0.453 4.793 4.340 -0.000 0.000 0.266 263 L C -1.591 174.763 176.870 -0.861 0.000 0.991 263 L CA -0.799 53.559 54.840 -0.804 0.000 0.818 263 L CB 1.879 43.623 42.059 -0.525 0.000 1.321 263 L HN 0.592 nan 8.230 nan 0.000 0.413 264 Y N 3.476 123.453 120.300 -0.538 0.000 2.516 264 Y HA 0.385 4.935 4.550 -0.000 0.000 0.329 264 Y C -2.632 173.168 175.900 -0.166 0.000 1.095 264 Y CA -2.236 55.719 58.100 -0.243 0.000 1.213 264 Y CB 0.962 39.389 38.460 -0.054 0.000 1.109 264 Y HN 0.395 nan 8.280 nan 0.000 0.630 265 P HA 0.324 nan 4.420 nan 0.000 0.276 265 P C -0.083 177.258 177.300 0.069 0.000 1.261 265 P CA -0.198 62.887 63.100 -0.025 0.000 0.800 265 P CB 1.314 32.935 31.700 -0.133 0.000 1.066 266 A N 1.891 124.742 122.820 0.052 0.000 2.429 266 A HA 0.136 4.455 4.320 -0.000 0.000 0.242 266 A C 0.357 177.971 177.584 0.049 0.000 1.088 266 A CA 0.146 52.211 52.037 0.047 0.000 0.784 266 A CB -0.799 18.229 19.000 0.047 0.000 1.038 266 A HN 0.685 nan 8.150 nan 0.000 0.501 267 N N -1.255 117.441 118.700 -0.007 0.000 2.545 267 N HA 0.331 5.070 4.740 -0.000 0.000 0.289 267 N C 0.526 176.029 175.510 -0.010 0.000 1.279 267 N CA -0.321 52.699 53.050 -0.050 0.000 0.824 267 N CB 1.424 39.771 38.487 -0.234 0.000 1.395 267 N HN 0.705 nan 8.380 nan 0.000 0.526 268 K N 0.076 120.474 120.400 -0.004 0.000 2.288 268 K HA -0.009 4.310 4.320 -0.000 0.000 0.201 268 K C 1.284 177.887 176.600 0.005 0.000 1.048 268 K CA 1.270 57.563 56.287 0.010 0.000 0.956 268 K CB 0.124 32.633 32.500 0.015 0.000 0.746 268 K HN 0.147 nan 8.250 nan 0.000 0.461 269 K N 1.044 121.441 120.400 -0.005 0.000 2.410 269 K HA 0.202 4.522 4.320 -0.000 0.000 0.200 269 K C -0.657 175.942 176.600 -0.002 0.000 1.023 269 K CA -0.185 56.106 56.287 0.006 0.000 1.149 269 K CB 0.481 32.997 32.500 0.027 0.000 0.859 269 K HN 0.095 nan 8.250 nan 0.000 0.514 270 S N 0.798 116.488 115.700 -0.015 0.000 2.680 270 S HA 0.207 4.676 4.470 -0.000 0.000 0.153 270 S C -2.438 172.159 174.600 -0.004 0.000 1.224 270 S CA -0.726 57.466 58.200 -0.014 0.000 1.197 270 S CB 1.083 64.264 63.200 -0.032 0.000 1.634 270 S HN 0.059 nan 8.310 nan 0.000 0.422 271 P HA -0.103 nan 4.420 nan 0.000 0.219 271 P C 0.244 177.554 177.300 0.018 0.000 1.144 271 P CA 1.360 64.470 63.100 0.017 0.000 0.806 271 P CB -0.103 31.607 31.700 0.017 0.000 0.771 272 N N -0.982 117.723 118.700 0.007 0.000 2.389 272 N HA 0.336 5.076 4.740 -0.000 0.000 0.260 272 N C 0.399 175.904 175.510 -0.010 0.000 1.191 272 N CA -0.075 52.977 53.050 0.002 0.000 0.885 272 N CB 0.364 38.849 38.487 -0.002 0.000 1.162 272 N HN 0.036 nan 8.380 nan 0.000 0.512 273 G N 1.381 110.179 108.800 -0.003 0.000 2.796 273 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.226 273 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.226 273 G C 0.164 175.029 174.900 -0.058 0.000 1.381 273 G CA -0.046 45.048 45.100 -0.011 0.000 0.867 273 G HN 0.348 nan 8.290 nan 0.000 0.552 274 K N -1.240 119.069 120.400 -0.152 0.000 2.403 274 K HA 0.356 4.676 4.320 -0.000 0.000 0.199 274 K C 1.330 177.771 176.600 -0.266 0.000 1.199 274 K CA -0.253 55.896 56.287 -0.229 0.000 0.924 274 K CB 0.037 32.341 32.500 -0.327 0.000 1.137 274 K HN 0.477 nan 8.250 nan 0.000 0.510 275 L N 2.736 123.753 121.223 -0.344 0.000 2.467 275 L HA 0.169 4.509 4.340 -0.000 0.000 0.270 275 L C 0.141 176.933 176.870 -0.130 0.000 1.205 275 L CA -0.402 54.314 54.840 -0.207 0.000 0.828 275 L CB 0.417 42.395 42.059 -0.135 0.000 1.101 275 L HN 0.080 nan 8.230 nan 0.000 0.479 276 R N 0.878 121.300 120.500 -0.130 0.000 2.357 276 R HA 0.126 4.466 4.340 -0.000 0.000 0.296 276 R C 0.640 176.768 176.300 -0.287 0.000 1.052 276 R CA -0.417 55.532 56.100 -0.252 0.000 0.988 276 R CB 0.839 30.853 30.300 -0.477 0.000 1.025 276 R HN 0.448 nan 8.270 nan 0.000 0.469 277 L N 3.563 124.640 121.223 -0.244 0.000 2.005 277 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 277 L C 1.209 177.967 176.870 -0.187 0.000 1.072 277 L CA 1.792 56.532 54.840 -0.167 0.000 0.744 277 L CB -0.491 41.502 42.059 -0.110 0.000 0.895 277 L HN 0.672 nan 8.230 nan 0.000 0.433 278 L N -0.902 120.142 121.223 -0.298 0.000 2.046 278 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 278 L C 1.828 178.652 176.870 -0.077 0.000 1.077 278 L CA 1.974 56.708 54.840 -0.177 0.000 0.747 278 L CB -0.857 41.104 42.059 -0.163 0.000 0.896 278 L HN 0.633 nan 8.230 nan 0.000 0.432 279 Y N -4.288 116.037 120.300 0.041 0.000 2.612 279 Y HA 0.468 5.017 4.550 -0.000 0.000 0.250 279 Y C 1.351 177.280 175.900 0.048 0.000 1.175 279 Y CA -0.655 57.479 58.100 0.056 0.000 1.205 279 Y CB -0.591 37.895 38.460 0.045 0.000 1.201 279 Y HN 0.130 nan 8.280 nan 0.000 0.532 280 E N -0.558 119.659 120.200 0.028 0.000 3.203 280 E HA 0.075 4.424 4.350 -0.000 0.000 0.200 280 E C 1.349 177.957 176.600 0.013 0.000 1.089 280 E CA 0.736 57.168 56.400 0.054 0.000 1.430 280 E CB -0.235 29.493 29.700 0.047 0.000 1.328 280 E HN 0.316 nan 8.360 nan 0.000 0.580 281 C N 1.523 120.813 119.300 -0.016 0.000 2.462 281 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 281 C C 2.453 177.461 174.990 0.030 0.000 1.253 281 C CA 0.946 59.972 59.018 0.013 0.000 1.713 281 C CB -1.242 26.496 27.740 -0.005 0.000 2.049 281 C HN 0.460 nan 8.230 nan 0.000 0.477 282 N N 1.093 119.809 118.700 0.026 0.000 2.069 282 N HA -0.128 4.612 4.740 -0.000 0.000 0.191 282 N C -1.039 174.508 175.510 0.062 0.000 1.031 282 N CA 1.487 54.574 53.050 0.061 0.000 0.852 282 N CB -0.786 37.754 38.487 0.087 0.000 1.018 282 N HN 0.423 nan 8.380 nan 0.000 0.423 283 P HA -0.132 nan 4.420 nan 0.000 0.215 283 P C 1.153 178.488 177.300 0.059 0.000 1.153 283 P CA 1.229 64.319 63.100 -0.017 0.000 0.853 283 P CB 0.102 31.764 31.700 -0.063 0.000 0.788 284 M N -1.201 118.430 119.600 0.052 0.000 2.175 284 M HA -0.007 4.472 4.480 -0.000 0.000 0.264 284 M C 2.090 178.438 176.300 0.079 0.000 1.063 284 M CA 1.505 56.840 55.300 0.059 0.000 1.119 284 M CB -1.977 30.618 32.600 -0.008 0.000 1.377 284 M HN -0.112 nan 8.290 nan 0.000 0.415 285 A N -1.033 121.838 122.820 0.084 0.000 1.930 285 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 285 A C 2.161 179.803 177.584 0.096 0.000 1.175 285 A CA 1.133 53.218 52.037 0.080 0.000 0.627 285 A CB -1.026 18.020 19.000 0.076 0.000 0.815 285 A HN 0.478 nan 8.150 nan 0.000 0.443 286 Y N 0.507 120.804 120.300 -0.004 0.000 2.181 286 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 286 Y C 2.330 178.222 175.900 -0.013 0.000 1.146 286 Y CA 1.949 60.040 58.100 -0.014 0.000 1.164 286 Y CB -0.188 38.245 38.460 -0.045 0.000 0.982 286 Y HN 0.073 nan 8.280 nan 0.000 0.515 287 V N 0.069 120.049 119.914 0.110 0.000 2.343 287 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 287 V C 2.397 178.477 176.094 -0.022 0.000 1.051 287 V CA 1.872 64.192 62.300 0.035 0.000 1.036 287 V CB -0.599 31.294 31.823 0.117 0.000 0.654 287 V HN 0.429 nan 8.190 nan 0.000 0.451 288 M N -0.520 119.084 119.600 0.006 0.000 2.086 288 M HA -0.170 4.309 4.480 -0.000 0.000 0.261 288 M C 2.215 178.489 176.300 -0.044 0.000 1.067 288 M CA 1.738 57.035 55.300 -0.003 0.000 1.116 288 M CB -1.106 31.507 32.600 0.022 0.000 1.348 288 M HN 0.421 nan 8.290 nan 0.000 0.407 289 E N -0.182 119.973 120.200 -0.075 0.000 2.110 289 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 289 E C 1.904 178.419 176.600 -0.141 0.000 0.988 289 E CA 0.823 57.165 56.400 -0.098 0.000 0.804 289 E CB 0.081 29.720 29.700 -0.103 0.000 0.745 289 E HN 0.274 nan 8.360 nan 0.000 0.458 290 K N -0.057 120.206 120.400 -0.230 0.000 2.362 290 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 290 K C 1.459 177.992 176.600 -0.113 0.000 1.046 290 K CA 0.684 56.843 56.287 -0.214 0.000 0.952 290 K CB 0.096 32.409 32.500 -0.312 0.000 0.753 290 K HN 0.045 nan 8.250 nan 0.000 0.466 291 A N -0.086 122.683 122.820 -0.085 0.000 2.345 291 A HA 0.367 4.687 4.320 -0.000 0.000 0.225 291 A C 1.178 178.739 177.584 -0.038 0.000 1.243 291 A CA 0.670 52.675 52.037 -0.053 0.000 0.875 291 A CB -0.066 18.911 19.000 -0.039 0.000 0.929 291 A HN 0.303 nan 8.150 nan 0.000 0.502 292 G N -1.761 107.014 108.800 -0.041 0.000 2.132 292 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.234 292 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.234 292 G C 0.668 175.561 174.900 -0.010 0.000 0.989 292 G CA 0.348 45.434 45.100 -0.024 0.000 0.676 292 G HN 1.316 nan 8.290 nan 0.000 0.522 293 G N -1.212 107.581 108.800 -0.012 0.000 2.642 293 G HA2 0.813 4.773 3.960 -0.000 0.000 0.291 293 G HA3 0.813 4.773 3.960 -0.000 0.000 0.291 293 G C -0.176 174.727 174.900 0.005 0.000 1.345 293 G CA -0.813 44.291 45.100 0.006 0.000 1.043 293 G HN 0.407 nan 8.290 nan 0.000 0.528 294 M N -0.731 118.879 119.600 0.017 0.000 2.619 294 M HA 0.632 5.112 4.480 -0.000 0.000 0.297 294 M C -0.853 175.456 176.300 0.015 0.000 1.229 294 M CA -0.815 54.493 55.300 0.013 0.000 0.860 294 M CB 2.921 35.530 32.600 0.015 0.000 1.741 294 M HN 0.635 nan 8.290 nan 0.000 0.462 295 A N 1.331 124.157 122.820 0.010 0.000 2.547 295 A HA 0.671 4.991 4.320 -0.000 0.000 0.279 295 A C -0.935 176.644 177.584 -0.008 0.000 1.088 295 A CA -0.530 51.513 52.037 0.009 0.000 0.796 295 A CB 1.465 20.483 19.000 0.031 0.000 1.308 295 A HN 0.718 nan 8.150 nan 0.000 0.415 296 T N 0.153 114.683 114.554 -0.039 0.000 2.916 296 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 296 T C 1.208 175.853 174.700 -0.092 0.000 1.055 296 T CA 0.488 62.554 62.100 -0.056 0.000 1.009 296 T CB 1.506 70.341 68.868 -0.055 0.000 1.118 296 T HN 1.178 nan 8.240 nan 0.000 0.497 297 T N -0.531 113.968 114.554 -0.092 0.000 3.060 297 T HA 0.435 4.784 4.350 -0.000 0.000 0.249 297 T C 1.535 176.130 174.700 -0.174 0.000 1.079 297 T CA 1.032 63.072 62.100 -0.100 0.000 1.013 297 T CB -0.028 68.805 68.868 -0.059 0.000 0.975 297 T HN 1.371 nan 8.240 nan 0.000 0.518 298 G N 1.852 110.501 108.800 -0.253 0.000 2.424 298 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.207 298 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.207 298 G C 0.833 175.341 174.900 -0.654 0.000 1.061 298 G CA 0.459 45.175 45.100 -0.639 0.000 0.657 298 G HN 0.620 nan 8.290 nan 0.000 0.508 299 K N 1.580 121.827 120.400 -0.255 0.000 2.276 299 K HA 0.284 4.604 4.320 -0.000 0.000 0.198 299 K C 0.755 177.341 176.600 -0.024 0.000 1.052 299 K CA 1.408 57.668 56.287 -0.046 0.000 0.984 299 K CB 0.146 32.667 32.500 0.034 0.000 0.836 299 K HN 0.684 nan 8.250 nan 0.000 0.490 300 E N -0.975 119.200 120.200 -0.042 0.000 2.437 300 E HA 0.436 4.786 4.350 -0.000 0.000 0.280 300 E C -1.652 174.937 176.600 -0.020 0.000 1.044 300 E CA -1.161 55.230 56.400 -0.016 0.000 0.826 300 E CB 0.885 30.586 29.700 0.001 0.000 1.358 300 E HN 0.063 nan 8.360 nan 0.000 0.459 301 A N 1.117 123.935 122.820 -0.003 0.000 2.488 301 A HA 0.259 4.579 4.320 -0.000 0.000 0.249 301 A C 1.189 178.779 177.584 0.011 0.000 1.083 301 A CA -0.339 51.700 52.037 0.004 0.000 0.768 301 A CB 0.323 19.332 19.000 0.016 0.000 1.017 301 A HN 0.516 nan 8.150 nan 0.000 0.496 302 V N 3.071 122.992 119.914 0.011 0.000 2.317 302 V HA -0.255 3.864 4.120 -0.000 0.000 0.251 302 V C 2.267 178.384 176.094 0.039 0.000 1.065 302 V CA 2.012 64.323 62.300 0.019 0.000 1.049 302 V CB -0.806 31.032 31.823 0.025 0.000 0.651 302 V HN 0.829 nan 8.190 nan 0.000 0.450 303 L N -0.155 121.103 121.223 0.059 0.000 2.353 303 L HA -0.112 4.228 4.340 -0.000 0.000 0.220 303 L C 1.813 178.728 176.870 0.075 0.000 1.133 303 L CA 1.645 56.538 54.840 0.089 0.000 0.798 303 L CB -1.110 41.017 42.059 0.112 0.000 0.922 303 L HN 0.402 nan 8.230 nan 0.000 0.445 304 D N -1.468 118.961 120.400 0.048 0.000 2.350 304 D HA 0.058 4.698 4.640 -0.000 0.000 0.213 304 D C 0.605 176.920 176.300 0.025 0.000 1.031 304 D CA 0.116 54.139 54.000 0.038 0.000 0.861 304 D CB 0.621 41.439 40.800 0.029 0.000 0.926 304 D HN 0.023 nan 8.370 nan 0.000 0.520 305 V N 2.206 122.132 119.914 0.020 0.000 2.585 305 V HA 0.023 4.143 4.120 -0.000 0.000 0.296 305 V C 0.733 176.828 176.094 0.001 0.000 1.035 305 V CA -0.030 62.275 62.300 0.007 0.000 1.084 305 V CB 0.934 32.758 31.823 0.000 0.000 0.953 305 V HN -0.028 nan 8.190 nan 0.000 0.483 306 I N 7.736 128.302 120.570 -0.007 0.000 2.291 306 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 306 I C -2.078 174.022 176.117 -0.029 0.000 1.050 306 I CA -1.707 59.581 61.300 -0.019 0.000 1.245 306 I CB 1.038 39.029 38.000 -0.015 0.000 1.405 306 I HN 0.482 nan 8.210 nan 0.000 0.478 307 P HA 0.141 nan 4.420 nan 0.000 0.271 307 P C 0.611 177.883 177.300 -0.047 0.000 1.218 307 P CA -0.244 62.826 63.100 -0.050 0.000 0.780 307 P CB 0.787 32.443 31.700 -0.072 0.000 0.901 308 T N -3.123 111.409 114.554 -0.037 0.000 2.958 308 T HA 0.257 4.607 4.350 -0.000 0.000 0.256 308 T C -0.232 174.454 174.700 -0.024 0.000 0.983 308 T CA -0.061 62.023 62.100 -0.027 0.000 0.924 308 T CB -0.272 68.587 68.868 -0.015 0.000 1.136 308 T HN 0.270 nan 8.240 nan 0.000 0.506 309 D N 0.810 121.192 120.400 -0.030 0.000 2.964 309 D HA 0.399 5.039 4.640 -0.000 0.000 0.234 309 D C 1.281 177.545 176.300 -0.060 0.000 1.223 309 D CA -0.706 53.281 54.000 -0.022 0.000 0.889 309 D CB 2.085 42.890 40.800 0.008 0.000 1.609 309 D HN 0.253 nan 8.370 nan 0.000 0.523 310 I N -0.820 119.691 120.570 -0.099 0.000 2.423 310 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 310 I C 0.562 176.485 176.117 -0.324 0.000 1.151 310 I CA 1.377 62.548 61.300 -0.215 0.000 1.421 310 I CB -0.080 37.752 38.000 -0.281 0.000 1.079 310 I HN 0.389 nan 8.210 nan 0.000 0.431 311 H N 2.102 121.173 119.070 0.002 0.000 2.528 311 H HA 0.239 4.795 4.556 -0.000 0.000 0.282 311 H C 0.257 175.548 175.328 -0.062 0.000 1.097 311 H CA -0.321 55.723 56.048 -0.007 0.000 1.121 311 H CB -0.026 29.769 29.762 0.056 0.000 1.590 311 H HN 0.630 nan 8.280 nan 0.000 0.553 312 Q N 1.060 120.856 119.800 -0.006 0.000 2.392 312 Q HA 0.190 4.530 4.340 -0.000 0.000 0.262 312 Q C -0.384 175.581 176.000 -0.058 0.000 1.003 312 Q CA -0.276 55.515 55.803 -0.020 0.000 0.888 312 Q CB 1.235 29.955 28.738 -0.030 0.000 1.260 312 Q HN -0.058 nan 8.270 nan 0.000 0.435 313 R N 0.977 121.452 120.500 -0.042 0.000 2.543 313 R HA 0.771 5.111 4.340 -0.000 0.000 0.268 313 R C -1.043 175.224 176.300 -0.055 0.000 1.067 313 R CA 0.080 56.145 56.100 -0.059 0.000 1.142 313 R CB 1.537 31.809 30.300 -0.046 0.000 1.110 313 R HN 0.831 nan 8.270 nan 0.000 0.549 314 A N 2.001 124.786 122.820 -0.059 0.000 2.540 314 A HA 0.579 4.899 4.320 -0.000 0.000 0.297 314 A C -2.780 174.785 177.584 -0.031 0.000 1.056 314 A CA -1.541 50.472 52.037 -0.040 0.000 0.700 314 A CB 1.558 20.534 19.000 -0.041 0.000 1.280 314 A HN 0.467 nan 8.150 nan 0.000 0.398 315 P HA 0.457 nan 4.420 nan 0.000 0.274 315 P C -0.778 176.505 177.300 -0.027 0.000 1.231 315 P CA -0.262 62.830 63.100 -0.014 0.000 0.790 315 P CB 1.307 32.997 31.700 -0.016 0.000 0.951 316 V N 3.534 123.430 119.914 -0.030 0.000 2.891 316 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 316 V C -1.730 174.287 176.094 -0.128 0.000 1.171 316 V CA -0.587 61.693 62.300 -0.034 0.000 0.943 316 V CB 1.687 33.554 31.823 0.073 0.000 1.037 316 V HN 0.221 nan 8.190 nan 0.000 0.427 317 I N 7.750 128.209 120.570 -0.185 0.000 2.468 317 I HA 0.705 4.875 4.170 -0.000 0.000 0.285 317 I C -0.593 175.448 176.117 -0.127 0.000 1.039 317 I CA -0.186 60.928 61.300 -0.310 0.000 1.074 317 I CB 1.657 39.239 38.000 -0.697 0.000 1.228 317 I HN 0.690 nan 8.210 nan 0.000 0.436 318 L N 4.018 125.241 121.223 -0.000 0.000 2.403 318 L HA 1.187 5.527 4.340 -0.000 0.000 0.253 318 L C 0.098 177.026 176.870 0.097 0.000 1.045 318 L CA -0.374 54.502 54.840 0.059 0.000 0.845 318 L CB 1.635 43.758 42.059 0.107 0.000 1.447 318 L HN 0.772 nan 8.230 nan 0.000 0.411 319 G N -0.785 108.064 108.800 0.081 0.000 2.250 319 G HA2 0.133 4.093 3.960 -0.000 0.000 0.252 319 G HA3 0.133 4.093 3.960 -0.000 0.000 0.252 319 G C -1.080 173.865 174.900 0.076 0.000 1.325 319 G CA -0.428 44.729 45.100 0.094 0.000 1.091 319 G HN 0.861 nan 8.290 nan 0.000 0.476 320 S N 3.254 119.010 115.700 0.094 0.000 2.558 320 S HA 0.298 4.768 4.470 -0.000 0.000 0.293 320 S C -0.478 174.169 174.600 0.079 0.000 1.292 320 S CA 0.190 58.440 58.200 0.083 0.000 1.063 320 S CB 1.498 64.760 63.200 0.104 0.000 0.831 320 S HN 0.586 nan 8.310 nan 0.000 0.499 321 P HA -0.201 nan 4.420 nan 0.000 0.214 321 P C 0.750 178.090 177.300 0.066 0.000 1.169 321 P CA 1.384 64.514 63.100 0.051 0.000 0.908 321 P CB 0.046 31.768 31.700 0.037 0.000 0.791 322 D N -0.201 120.245 120.400 0.078 0.000 2.158 322 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 322 D C 1.783 178.159 176.300 0.127 0.000 0.995 322 D CA 1.110 55.166 54.000 0.094 0.000 0.846 322 D CB -0.753 40.108 40.800 0.101 0.000 0.941 322 D HN 0.244 nan 8.370 nan 0.000 0.456 323 D N -0.210 120.283 120.400 0.155 0.000 2.123 323 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 323 D C 2.271 178.643 176.300 0.120 0.000 0.976 323 D CA 0.433 54.555 54.000 0.205 0.000 0.831 323 D CB 0.096 41.056 40.800 0.267 0.000 0.974 323 D HN 0.101 nan 8.370 nan 0.000 0.469 324 V N 1.559 121.517 119.914 0.074 0.000 2.323 324 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 324 V C 2.532 178.664 176.094 0.064 0.000 1.041 324 V CA 0.832 63.152 62.300 0.033 0.000 1.025 324 V CB -0.287 31.549 31.823 0.021 0.000 0.656 324 V HN 0.157 nan 8.190 nan 0.000 0.451 325 L N 0.169 121.429 121.223 0.061 0.000 2.013 325 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 325 L C 2.506 179.406 176.870 0.050 0.000 1.073 325 L CA 2.081 56.952 54.840 0.052 0.000 0.753 325 L CB -1.391 40.698 42.059 0.049 0.000 0.890 325 L HN 0.503 nan 8.230 nan 0.000 0.432 326 E N -1.049 119.198 120.200 0.078 0.000 2.085 326 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 326 E C 2.278 178.905 176.600 0.046 0.000 0.994 326 E CA 1.248 57.709 56.400 0.102 0.000 0.801 326 E CB -0.184 29.639 29.700 0.204 0.000 0.743 326 E HN 0.372 nan 8.360 nan 0.000 0.453 327 F N 1.176 120.984 119.950 -0.238 0.000 2.102 327 F HA -0.154 4.373 4.527 -0.000 0.000 0.298 327 F C 1.909 177.622 175.800 -0.145 0.000 1.105 327 F CA 1.271 58.987 58.000 -0.473 0.000 1.239 327 F CB -0.245 38.293 39.000 -0.770 0.000 0.991 327 F HN -0.021 nan 8.300 nan 0.000 0.474 328 L N 0.196 121.349 121.223 -0.116 0.000 2.127 328 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 328 L C 2.573 179.382 176.870 -0.101 0.000 1.089 328 L CA 1.074 55.850 54.840 -0.106 0.000 0.757 328 L CB -0.705 41.367 42.059 0.020 0.000 0.899 328 L HN 0.080 nan 8.230 nan 0.000 0.434 329 K N -0.046 120.302 120.400 -0.086 0.000 2.026 329 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 329 K C 2.078 178.614 176.600 -0.106 0.000 1.048 329 K CA 1.195 57.444 56.287 -0.062 0.000 0.929 329 K CB -0.479 32.005 32.500 -0.025 0.000 0.713 329 K HN 0.165 nan 8.250 nan 0.000 0.439 330 V N 0.601 120.428 119.914 -0.144 0.000 2.343 330 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 330 V C 2.234 178.240 176.094 -0.147 0.000 1.051 330 V CA 1.747 63.973 62.300 -0.124 0.000 1.036 330 V CB -0.704 31.084 31.823 -0.059 0.000 0.654 330 V HN 0.224 nan 8.190 nan 0.000 0.451 331 Y N 1.358 121.365 120.300 -0.488 0.000 2.128 331 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 331 Y C 2.570 178.370 175.900 -0.166 0.000 1.154 331 Y CA 2.193 60.056 58.100 -0.395 0.000 1.149 331 Y CB -0.186 37.942 38.460 -0.554 0.000 0.976 331 Y HN 0.342 nan 8.280 nan 0.000 0.505 332 E N -0.022 120.132 120.200 -0.076 0.000 2.153 332 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 332 E C 2.114 178.604 176.600 -0.184 0.000 0.988 332 E CA 1.145 57.484 56.400 -0.101 0.000 0.811 332 E CB -0.165 29.525 29.700 -0.016 0.000 0.746 332 E HN 0.443 nan 8.360 nan 0.000 0.466 333 K N 0.483 120.747 120.400 -0.226 0.000 2.211 333 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 333 K C 1.334 177.677 176.600 -0.429 0.000 1.050 333 K CA 1.081 57.176 56.287 -0.320 0.000 0.945 333 K CB 0.112 32.378 32.500 -0.389 0.000 0.732 333 K HN 0.213 nan 8.250 nan 0.000 0.451 334 H N -0.002 118.932 119.070 -0.227 0.000 2.529 334 H HA 0.112 4.668 4.556 -0.000 0.000 0.277 334 H C 0.518 175.677 175.328 -0.282 0.000 1.004 334 H CA 0.295 56.206 56.048 -0.228 0.000 1.167 334 H CB 0.425 30.049 29.762 -0.230 0.000 1.445 334 H HN 0.228 nan 8.280 nan 0.000 0.554 335 S N 0.000 115.555 115.700 -0.241 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.059 58.200 -0.234 0.000 1.107 335 S CB 0.000 63.020 63.200 -0.299 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517