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 2fix_1_H DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGSXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.313 176.300 0.022 0.000 2.045 9 D CA 0.000 54.008 54.000 0.012 0.000 0.868 9 D CB 0.000 40.805 40.800 0.008 0.000 0.688 10 V N 0.514 120.446 119.914 0.030 0.000 3.177 10 V HA 0.789 4.908 4.120 -0.001 0.000 0.319 10 V C -1.126 175.008 176.094 0.067 0.000 1.125 10 V CA -0.345 61.983 62.300 0.047 0.000 1.029 10 V CB 1.818 33.667 31.823 0.044 0.000 1.119 10 V HN 0.645 nan 8.190 nan 0.000 0.452 11 N N 0.277 119.040 118.700 0.105 0.000 2.516 11 N HA 0.295 5.034 4.740 -0.001 0.000 0.268 11 N C -1.444 174.200 175.510 0.224 0.000 1.096 11 N CA -0.134 53.012 53.050 0.160 0.000 0.954 11 N CB 2.332 40.935 38.487 0.193 0.000 1.676 11 N HN 0.887 nan 8.380 nan 0.000 0.490 12 T N 0.214 114.897 114.554 0.215 0.000 2.888 12 T HA 0.283 4.633 4.350 -0.001 0.000 0.284 12 T C 1.424 176.230 174.700 0.176 0.000 1.017 12 T CA -0.661 61.556 62.100 0.195 0.000 1.022 12 T CB 1.470 70.400 68.868 0.104 0.000 1.013 12 T HN 0.279 nan 8.240 nan 0.000 0.465 13 L N 3.258 124.459 121.223 -0.038 0.000 2.021 13 L HA -0.070 4.269 4.340 -0.001 0.000 0.215 13 L C 2.384 179.123 176.870 -0.220 0.000 1.074 13 L CA 2.609 57.063 54.840 -0.643 0.000 0.760 13 L CB -1.837 39.555 42.059 -1.112 0.000 0.889 13 L HN 0.989 nan 8.230 nan 0.000 0.433 14 T N -0.346 114.158 114.554 -0.083 0.000 2.622 14 T HA -0.286 4.063 4.350 -0.001 0.000 0.266 14 T C 1.960 176.689 174.700 0.048 0.000 1.047 14 T CA 1.867 63.954 62.100 -0.020 0.000 1.159 14 T CB -0.414 68.452 68.868 -0.002 0.000 0.863 14 T HN 0.362 nan 8.240 nan 0.000 0.422 15 R N 0.055 120.601 120.500 0.076 0.000 2.339 15 R HA 0.050 4.390 4.340 -0.001 0.000 0.199 15 R C 1.754 178.141 176.300 0.144 0.000 1.018 15 R CA 0.300 56.454 56.100 0.089 0.000 1.036 15 R CB -0.312 30.031 30.300 0.071 0.000 0.899 15 R HN 0.406 nan 8.270 nan 0.000 0.473 16 F N -1.115 118.849 119.950 0.023 0.000 2.387 16 F HA 0.054 4.580 4.527 -0.002 0.000 0.294 16 F C 1.380 177.200 175.800 0.033 0.000 1.093 16 F CA 0.719 58.759 58.000 0.067 0.000 1.420 16 F CB 0.081 39.177 39.000 0.161 0.000 1.086 16 F HN -0.189 nan 8.300 nan 0.000 0.531 17 V N 0.082 120.230 119.914 0.389 0.000 2.992 17 V HA -0.096 4.024 4.120 -0.001 0.000 0.250 17 V C 2.255 178.417 176.094 0.112 0.000 1.090 17 V CA 1.163 63.613 62.300 0.250 0.000 1.101 17 V CB -0.047 31.850 31.823 0.123 0.000 0.743 17 V HN 0.339 nan 8.190 nan 0.000 0.468 18 M N -0.719 118.929 119.600 0.081 0.000 2.394 18 M HA -0.088 4.391 4.480 -0.001 0.000 0.264 18 M C 2.088 178.406 176.300 0.031 0.000 1.073 18 M CA 1.289 56.616 55.300 0.045 0.000 1.111 18 M CB 0.036 32.657 32.600 0.034 0.000 1.401 18 M HN 0.306 nan 8.290 nan 0.000 0.448 19 E N 0.092 120.305 120.200 0.023 0.000 2.033 19 E HA -0.148 4.202 4.350 -0.001 0.000 0.189 19 E C 1.850 178.440 176.600 -0.016 0.000 0.979 19 E CA 0.912 57.302 56.400 -0.017 0.000 0.802 19 E CB -0.334 29.323 29.700 -0.071 0.000 0.763 19 E HN 0.444 nan 8.360 nan 0.000 0.449 20 E N 0.507 120.705 120.200 -0.004 0.000 2.160 20 E HA -0.129 4.220 4.350 -0.001 0.000 0.195 20 E C 2.054 178.675 176.600 0.035 0.000 0.991 20 E CA 1.015 57.426 56.400 0.018 0.000 0.810 20 E CB -0.389 29.364 29.700 0.089 0.000 0.742 20 E HN 0.330 nan 8.360 nan 0.000 0.466 21 G N 1.317 110.142 108.800 0.041 0.000 2.433 21 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.216 21 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.216 21 G C 1.640 176.558 174.900 0.029 0.000 1.186 21 G CA 0.827 45.950 45.100 0.039 0.000 0.779 21 G HN 0.195 nan 8.290 nan 0.000 0.543 22 R N 0.574 121.086 120.500 0.019 0.000 2.196 22 R HA -0.172 4.167 4.340 -0.001 0.000 0.227 22 R C 2.698 179.006 176.300 0.013 0.000 1.108 22 R CA 2.091 58.198 56.100 0.013 0.000 0.884 22 R CB -0.524 29.779 30.300 0.005 0.000 0.839 22 R HN 0.303 nan 8.270 nan 0.000 0.431 23 K N 0.117 120.522 120.400 0.008 0.000 2.071 23 K HA -0.272 4.048 4.320 -0.001 0.000 0.217 23 K C 2.243 178.854 176.600 0.018 0.000 1.054 23 K CA 1.909 58.200 56.287 0.008 0.000 0.937 23 K CB -0.480 32.021 32.500 0.001 0.000 0.719 23 K HN 0.308 nan 8.250 nan 0.000 0.454 24 A N 0.962 123.797 122.820 0.026 0.000 1.884 24 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 24 A C 0.841 178.447 177.584 0.036 0.000 1.197 24 A CA 1.910 53.970 52.037 0.037 0.000 0.637 24 A CB -0.439 18.590 19.000 0.049 0.000 0.827 24 A HN 0.466 nan 8.150 nan 0.000 0.450 25 R N -1.612 118.907 120.500 0.032 0.000 3.322 25 R HA -0.148 4.191 4.340 -0.001 0.000 0.266 25 R C 0.544 176.864 176.300 0.035 0.000 1.072 25 R CA 0.150 56.267 56.100 0.028 0.000 0.715 25 R CB -2.122 28.191 30.300 0.023 0.000 1.199 25 R HN 0.812 nan 8.270 nan 0.000 0.421 26 G N -0.889 107.938 108.800 0.046 0.000 3.008 26 G HA2 0.399 4.358 3.960 -0.001 0.000 0.181 26 G HA3 0.399 4.358 3.960 -0.001 0.000 0.181 26 G C 1.013 175.942 174.900 0.048 0.000 1.309 26 G CA 0.249 45.381 45.100 0.054 0.000 1.009 26 G HN 0.124 nan 8.290 nan 0.000 0.584 27 T N -0.866 113.723 114.554 0.059 0.000 2.673 27 T HA 0.344 4.694 4.350 -0.001 0.000 0.248 27 T C 1.669 176.403 174.700 0.056 0.000 1.080 27 T CA 1.859 63.986 62.100 0.046 0.000 1.203 27 T CB -0.371 68.520 68.868 0.038 0.000 0.893 27 T HN 1.819 nan 8.240 nan 0.000 0.404 28 G N -0.006 108.848 108.800 0.089 0.000 2.870 28 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.216 28 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.216 28 G C 0.655 175.616 174.900 0.100 0.000 0.973 28 G CA 0.361 45.508 45.100 0.079 0.000 0.807 28 G HN 0.434 nan 8.290 nan 0.000 0.573 29 E N 0.006 120.298 120.200 0.152 0.000 2.017 29 E HA -0.002 4.348 4.350 -0.001 0.000 0.193 29 E C 2.384 179.079 176.600 0.159 0.000 0.997 29 E CA 1.321 57.832 56.400 0.185 0.000 0.804 29 E CB -0.065 29.767 29.700 0.221 0.000 0.757 29 E HN 0.299 nan 8.360 nan 0.000 0.448 30 L N 1.138 122.481 121.223 0.200 0.000 2.010 30 L HA -0.305 4.034 4.340 -0.001 0.000 0.219 30 L C 2.191 179.031 176.870 -0.050 0.000 1.077 30 L CA 2.283 57.092 54.840 -0.051 0.000 0.773 30 L CB -1.056 40.927 42.059 -0.128 0.000 0.892 30 L HN 0.174 nan 8.230 nan 0.000 0.436 31 T N -1.157 113.400 114.554 0.005 0.000 2.652 31 T HA -0.261 4.088 4.350 -0.001 0.000 0.267 31 T C 1.837 176.530 174.700 -0.012 0.000 1.039 31 T CA 1.746 63.845 62.100 -0.003 0.000 1.153 31 T CB -0.280 68.600 68.868 0.021 0.000 0.863 31 T HN 0.449 nan 8.240 nan 0.000 0.428 32 Q N -0.149 119.660 119.800 0.016 0.000 2.084 32 Q HA -0.096 4.243 4.340 -0.001 0.000 0.202 32 Q C 2.301 178.288 176.000 -0.022 0.000 0.978 32 Q CA 0.949 56.761 55.803 0.015 0.000 0.844 32 Q CB -0.289 28.484 28.738 0.060 0.000 0.898 32 Q HN 0.284 nan 8.270 nan 0.000 0.426 33 L N 0.985 122.193 121.223 -0.025 0.000 1.944 33 L HA -0.236 4.103 4.340 -0.001 0.000 0.218 33 L C 2.070 178.847 176.870 -0.154 0.000 1.075 33 L CA 1.753 56.546 54.840 -0.079 0.000 0.767 33 L CB -1.255 40.754 42.059 -0.082 0.000 0.890 33 L HN 0.280 nan 8.230 nan 0.000 0.434 34 L N 0.130 121.251 121.223 -0.170 0.000 1.978 34 L HA -0.342 3.998 4.340 -0.001 0.000 0.218 34 L C 2.579 179.338 176.870 -0.184 0.000 1.075 34 L CA 2.096 56.810 54.840 -0.211 0.000 0.767 34 L CB -1.022 40.937 42.059 -0.168 0.000 0.890 34 L HN 0.635 nan 8.230 nan 0.000 0.434 35 N N 0.178 118.805 118.700 -0.122 0.000 2.027 35 N HA -0.266 4.474 4.740 -0.001 0.000 0.200 35 N C 1.728 177.181 175.510 -0.096 0.000 1.042 35 N CA 2.695 55.691 53.050 -0.089 0.000 0.871 35 N CB -0.302 38.154 38.487 -0.051 0.000 1.063 35 N HN 0.249 nan 8.380 nan 0.000 0.438 36 S N 0.911 116.550 115.700 -0.102 0.000 2.392 36 S HA -0.164 4.305 4.470 -0.001 0.000 0.232 36 S C 1.917 176.424 174.600 -0.155 0.000 1.041 36 S CA 1.354 59.485 58.200 -0.115 0.000 1.026 36 S CB -0.464 62.664 63.200 -0.119 0.000 0.845 36 S HN 0.421 nan 8.310 nan 0.000 0.465 37 L N 1.573 122.665 121.223 -0.219 0.000 2.023 37 L HA -0.028 4.311 4.340 -0.001 0.000 0.205 37 L C 2.557 179.310 176.870 -0.195 0.000 1.073 37 L CA 1.811 56.470 54.840 -0.301 0.000 0.745 37 L CB -1.355 40.399 42.059 -0.508 0.000 0.900 37 L HN 0.490 nan 8.230 nan 0.000 0.435 38 C N -0.505 118.699 119.300 -0.161 0.000 2.369 38 C HA -0.302 4.158 4.460 -0.001 0.000 0.273 38 C C 2.697 177.752 174.990 0.109 0.000 1.172 38 C CA 2.201 61.206 59.018 -0.023 0.000 1.791 38 C CB -1.315 26.413 27.740 -0.021 0.000 2.086 38 C HN 0.702 nan 8.230 nan 0.000 0.459 39 T N 0.739 115.303 114.554 0.017 0.000 2.746 39 T HA -0.065 4.285 4.350 -0.001 0.000 0.267 39 T C 2.180 176.879 174.700 -0.001 0.000 1.039 39 T CA 1.893 63.997 62.100 0.006 0.000 1.142 39 T CB -0.651 68.196 68.868 -0.034 0.000 0.866 39 T HN 0.787 nan 8.240 nan 0.000 0.444 40 A N 0.809 123.601 122.820 -0.047 0.000 1.940 40 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 40 A C 2.515 180.109 177.584 0.017 0.000 1.176 40 A CA 1.369 53.371 52.037 -0.059 0.000 0.631 40 A CB -0.943 17.970 19.000 -0.146 0.000 0.814 40 A HN 0.381 nan 8.150 nan 0.000 0.446 41 V N -0.401 119.559 119.914 0.076 0.000 2.809 41 V HA -0.166 3.954 4.120 -0.001 0.000 0.256 41 V C 2.414 178.686 176.094 0.297 0.000 1.080 41 V CA 2.152 64.584 62.300 0.220 0.000 1.102 41 V CB -0.452 31.502 31.823 0.218 0.000 0.705 41 V HN 0.654 nan 8.190 nan 0.000 0.475 42 K N 0.271 120.782 120.400 0.186 0.000 2.044 42 K HA -0.045 4.274 4.320 -0.001 0.000 0.204 42 K C 2.284 178.908 176.600 0.039 0.000 1.049 42 K CA 1.176 57.514 56.287 0.084 0.000 0.945 42 K CB -0.302 32.179 32.500 -0.033 0.000 0.724 42 K HN 0.382 nan 8.250 nan 0.000 0.440 43 A N 1.626 124.457 122.820 0.018 0.000 1.903 43 A HA -0.207 4.112 4.320 -0.001 0.000 0.219 43 A C 2.060 179.627 177.584 -0.028 0.000 1.191 43 A CA 1.813 53.840 52.037 -0.017 0.000 0.638 43 A CB -0.742 18.242 19.000 -0.026 0.000 0.823 43 A HN 0.355 nan 8.150 nan 0.000 0.451 44 I N -1.020 119.549 120.570 -0.001 0.000 2.286 44 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 44 I C 2.760 178.744 176.117 -0.223 0.000 1.104 44 I CA 1.227 62.485 61.300 -0.071 0.000 1.397 44 I CB -0.669 37.332 38.000 0.002 0.000 1.072 44 I HN 0.478 nan 8.210 nan 0.000 0.417 45 S N 0.739 116.353 115.700 -0.144 0.000 2.414 45 S HA -0.354 4.115 4.470 -0.001 0.000 0.238 45 S C 2.325 176.807 174.600 -0.197 0.000 1.055 45 S CA 2.643 60.717 58.200 -0.209 0.000 1.174 45 S CB -0.594 62.707 63.200 0.168 0.000 1.087 45 S HN 0.484 nan 8.310 nan 0.000 0.428 46 S N 0.964 116.606 115.700 -0.096 0.000 2.377 46 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 46 S C 2.183 176.717 174.600 -0.110 0.000 1.042 46 S CA 2.295 60.446 58.200 -0.082 0.000 1.086 46 S CB -1.304 61.859 63.200 -0.062 0.000 0.995 46 S HN 0.912 nan 8.310 nan 0.000 0.428 47 A N 0.794 123.543 122.820 -0.118 0.000 1.954 47 A HA -0.170 4.149 4.320 -0.001 0.000 0.222 47 A C 2.342 179.840 177.584 -0.144 0.000 1.199 47 A CA 2.489 54.456 52.037 -0.117 0.000 0.657 47 A CB -1.422 17.511 19.000 -0.112 0.000 0.823 47 A HN 0.608 nan 8.150 nan 0.000 0.463 48 V N -0.627 119.143 119.914 -0.239 0.000 2.287 48 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 48 V C 1.929 177.942 176.094 -0.135 0.000 1.053 48 V CA 2.077 64.229 62.300 -0.247 0.000 1.027 48 V CB -0.965 30.573 31.823 -0.474 0.000 0.646 48 V HN 0.478 nan 8.190 nan 0.000 0.447 49 R N -0.042 120.390 120.500 -0.112 0.000 2.849 49 R HA 0.206 4.545 4.340 -0.001 0.000 0.238 49 R C 0.269 176.549 176.300 -0.034 0.000 1.403 49 R CA -0.363 55.705 56.100 -0.053 0.000 1.303 49 R CB -1.320 28.958 30.300 -0.037 0.000 1.191 49 R HN 0.305 nan 8.270 nan 0.000 0.533 50 K N 0.176 120.551 120.400 -0.041 0.000 4.814 50 K HA -0.258 4.061 4.320 -0.001 0.000 0.295 50 K C 0.883 177.476 176.600 -0.010 0.000 0.828 50 K CA 0.671 56.946 56.287 -0.020 0.000 0.895 50 K CB -1.355 31.152 32.500 0.013 0.000 1.810 50 K HN 0.417 nan 8.250 nan 0.000 0.418 51 A N 0.901 123.704 122.820 -0.028 0.000 1.908 51 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 51 A C 1.817 179.404 177.584 0.005 0.000 1.181 51 A CA 1.882 53.906 52.037 -0.021 0.000 0.627 51 A CB -0.031 18.944 19.000 -0.042 0.000 0.818 51 A HN 0.712 nan 8.150 nan 0.000 0.445 52 G N -1.613 107.191 108.800 0.007 0.000 3.735 52 G HA2 0.315 4.274 3.960 -0.001 0.000 0.283 52 G HA3 0.315 4.274 3.960 -0.001 0.000 0.283 52 G C 0.884 175.841 174.900 0.095 0.000 1.007 52 G CA 0.334 45.469 45.100 0.059 0.000 0.821 52 G HN 0.401 nan 8.290 nan 0.000 0.505 53 I N 0.750 121.355 120.570 0.058 0.000 2.707 53 I HA -0.276 3.894 4.170 -0.001 0.000 0.266 53 I C 2.511 178.705 176.117 0.128 0.000 1.215 53 I CA 1.273 62.617 61.300 0.073 0.000 1.442 53 I CB 0.348 38.413 38.000 0.108 0.000 1.108 53 I HN 0.258 nan 8.210 nan 0.000 0.464 54 A N -0.664 122.226 122.820 0.115 0.000 1.970 54 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 54 A C 2.111 179.693 177.584 -0.003 0.000 1.170 54 A CA 1.110 53.183 52.037 0.060 0.000 0.645 54 A CB -0.658 18.349 19.000 0.010 0.000 0.816 54 A HN 0.566 nan 8.150 nan 0.000 0.447 55 H N -1.224 117.850 119.070 0.007 0.000 2.403 55 H HA 0.049 4.604 4.556 -0.001 0.000 0.298 55 H C 1.735 177.042 175.328 -0.036 0.000 1.059 55 H CA 1.252 57.294 56.048 -0.010 0.000 1.363 55 H CB 0.069 29.817 29.762 -0.023 0.000 1.410 55 H HN 0.343 nan 8.280 nan 0.000 0.528 56 L N -0.063 121.175 121.223 0.026 0.000 2.275 56 L HA -0.155 4.184 4.340 -0.001 0.000 0.215 56 L C 1.293 178.037 176.870 -0.210 0.000 1.119 56 L CA 1.375 56.131 54.840 -0.141 0.000 0.790 56 L CB -0.333 41.555 42.059 -0.284 0.000 0.919 56 L HN 0.256 nan 8.230 nan 0.000 0.443 57 Y N -1.888 118.419 120.300 0.011 0.000 2.524 57 Y HA 0.364 4.913 4.550 -0.001 0.000 0.266 57 Y C 1.679 177.569 175.900 -0.016 0.000 1.180 57 Y CA 0.181 58.278 58.100 -0.004 0.000 1.244 57 Y CB 0.685 39.140 38.460 -0.008 0.000 1.125 57 Y HN 0.181 nan 8.280 nan 0.000 0.524 58 G N 0.131 108.991 108.800 0.100 0.000 2.612 58 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.200 58 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.200 58 G C 1.016 175.910 174.900 -0.010 0.000 1.053 58 G CA 0.093 45.220 45.100 0.045 0.000 0.707 58 G HN 0.321 nan 8.290 nan 0.000 0.497 59 I N 1.612 122.159 120.570 -0.039 0.000 2.440 59 I HA -0.276 3.893 4.170 -0.001 0.000 0.262 59 I C 2.510 178.555 176.117 -0.120 0.000 1.117 59 I CA 2.751 63.993 61.300 -0.098 0.000 1.413 59 I CB -0.008 37.891 38.000 -0.167 0.000 1.093 59 I HN 0.546 nan 8.210 nan 0.000 0.452 60 A N -1.202 121.552 122.820 -0.109 0.000 1.944 60 A HA 0.408 4.727 4.320 -0.001 0.000 0.209 60 A C 1.814 179.388 177.584 -0.017 0.000 1.328 60 A CA 0.949 52.947 52.037 -0.064 0.000 0.693 60 A CB 0.006 18.994 19.000 -0.019 0.000 0.994 60 A HN 0.473 nan 8.150 nan 0.000 0.485 61 G N -1.448 107.351 108.800 -0.002 0.000 4.589 61 G HA2 0.334 4.293 3.960 -0.001 0.000 0.218 61 G HA3 0.334 4.293 3.960 -0.001 0.000 0.218 61 G C 0.123 175.029 174.900 0.010 0.000 0.678 61 G CA 0.855 45.958 45.100 0.005 0.000 0.859 61 G HN 1.253 nan 8.290 nan 0.000 0.650 73 L N 2.022 123.232 121.223 -0.022 0.000 2.249 73 L HA 0.126 4.466 4.340 -0.001 0.000 0.207 73 L C 1.723 178.585 176.870 -0.014 0.000 1.090 73 L CA 1.671 56.495 54.840 -0.026 0.000 0.802 73 L CB -0.160 41.882 42.059 -0.029 0.000 0.947 73 L HN 0.191 nan 8.230 nan 0.000 0.453 74 D N -0.262 120.135 120.400 -0.004 0.000 2.157 74 D HA -0.201 4.438 4.640 -0.001 0.000 0.197 74 D C 2.130 178.436 176.300 0.010 0.000 0.995 74 D CA 2.338 56.342 54.000 0.008 0.000 0.860 74 D CB -0.191 40.612 40.800 0.006 0.000 1.016 74 D HN 0.132 nan 8.370 nan 0.000 0.452 75 V N 1.275 121.192 119.914 0.004 0.000 2.357 75 V HA -0.282 3.837 4.120 -0.001 0.000 0.257 75 V C 2.620 178.716 176.094 0.004 0.000 1.082 75 V CA 1.767 64.071 62.300 0.006 0.000 1.078 75 V CB -0.733 31.089 31.823 -0.002 0.000 0.663 75 V HN 0.267 nan 8.190 nan 0.000 0.455 76 L N 0.253 121.472 121.223 -0.006 0.000 2.017 76 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 76 L C 2.425 179.291 176.870 -0.007 0.000 1.073 76 L CA 2.291 57.123 54.840 -0.015 0.000 0.745 76 L CB -0.928 41.114 42.059 -0.029 0.000 0.894 76 L HN 0.267 nan 8.230 nan 0.000 0.432 77 S N -0.384 115.318 115.700 0.003 0.000 2.447 77 S HA -0.130 4.340 4.470 -0.001 0.000 0.233 77 S C 1.733 176.362 174.600 0.048 0.000 1.006 77 S CA 1.221 59.435 58.200 0.022 0.000 0.957 77 S CB -0.441 62.783 63.200 0.040 0.000 0.773 77 S HN 0.613 nan 8.310 nan 0.000 0.507 78 N N 1.325 120.061 118.700 0.059 0.000 2.197 78 N HA -0.053 4.687 4.740 -0.001 0.000 0.184 78 N C 1.271 176.820 175.510 0.066 0.000 1.030 78 N CA 1.154 54.267 53.050 0.106 0.000 0.851 78 N CB -0.087 38.451 38.487 0.085 0.000 1.003 78 N HN 0.102 nan 8.380 nan 0.000 0.430 79 D N 0.810 121.227 120.400 0.029 0.000 2.127 79 D HA -0.207 4.433 4.640 -0.001 0.000 0.190 79 D C 1.824 178.114 176.300 -0.016 0.000 1.000 79 D CA 0.891 54.895 54.000 0.007 0.000 0.839 79 D CB -0.554 40.241 40.800 -0.008 0.000 0.955 79 D HN 0.267 nan 8.370 nan 0.000 0.446 80 L N 0.553 121.760 121.223 -0.027 0.000 1.981 80 L HA -0.293 4.046 4.340 -0.001 0.000 0.243 80 L C 2.653 179.465 176.870 -0.098 0.000 1.088 80 L CA 1.155 55.962 54.840 -0.055 0.000 0.849 80 L CB -1.028 41.003 42.059 -0.047 0.000 0.914 80 L HN -0.050 nan 8.230 nan 0.000 0.429 81 V N -0.938 118.890 119.914 -0.145 0.000 2.295 81 V HA -0.470 3.649 4.120 -0.001 0.000 0.261 81 V C 2.201 178.119 176.094 -0.294 0.000 1.097 81 V CA 2.697 64.819 62.300 -0.297 0.000 1.100 81 V CB -0.734 30.778 31.823 -0.517 0.000 0.737 81 V HN 0.554 nan 8.190 nan 0.000 0.458 82 M N 0.760 120.255 119.600 -0.175 0.000 2.944 82 M HA -0.215 4.265 4.480 -0.001 0.000 0.281 82 M C 2.020 178.267 176.300 -0.089 0.000 1.066 82 M CA 2.578 57.836 55.300 -0.070 0.000 1.072 82 M CB -0.867 31.756 32.600 0.039 0.000 1.199 82 M HN 0.419 nan 8.290 nan 0.000 0.535 83 N N -0.721 117.938 118.700 -0.068 0.000 2.476 83 N HA -0.210 4.530 4.740 -0.001 0.000 0.196 83 N C 1.072 176.514 175.510 -0.114 0.000 1.024 83 N CA 1.599 54.601 53.050 -0.080 0.000 0.909 83 N CB -0.069 38.379 38.487 -0.064 0.000 0.947 83 N HN 0.431 nan 8.380 nan 0.000 0.450 84 M N -1.257 118.264 119.600 -0.133 0.000 2.730 84 M HA 0.142 4.621 4.480 -0.001 0.000 0.258 84 M C 1.756 177.955 176.300 -0.169 0.000 1.279 84 M CA 0.184 55.394 55.300 -0.150 0.000 1.183 84 M CB -0.313 32.201 32.600 -0.143 0.000 1.291 84 M HN 0.124 nan 8.290 nan 0.000 0.518 85 L N 0.497 121.612 121.223 -0.180 0.000 2.017 85 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 85 L C 2.324 179.121 176.870 -0.122 0.000 1.073 85 L CA 1.467 56.206 54.840 -0.167 0.000 0.745 85 L CB -0.588 41.357 42.059 -0.190 0.000 0.894 85 L HN 0.288 nan 8.230 nan 0.000 0.432 86 K N -0.525 119.807 120.400 -0.113 0.000 2.148 86 K HA -0.055 4.264 4.320 -0.001 0.000 0.204 86 K C 1.623 178.078 176.600 -0.243 0.000 1.050 86 K CA 1.247 57.466 56.287 -0.114 0.000 0.942 86 K CB -0.171 32.279 32.500 -0.085 0.000 0.724 86 K HN 0.124 nan 8.250 nan 0.000 0.446 87 S N 0.993 116.534 115.700 -0.265 0.000 2.743 87 S HA 0.018 4.488 4.470 -0.001 0.000 0.230 87 S C 1.048 175.430 174.600 -0.363 0.000 0.950 87 S CA 0.198 58.162 58.200 -0.393 0.000 0.976 87 S CB 0.108 63.153 63.200 -0.259 0.000 0.779 87 S HN 0.332 nan 8.310 nan 0.000 0.487 88 S N 0.121 115.662 115.700 -0.265 0.000 2.603 88 S HA 0.284 4.753 4.470 -0.001 0.000 0.232 88 S C 0.499 175.117 174.600 0.030 0.000 1.016 88 S CA -0.511 57.623 58.200 -0.110 0.000 0.976 88 S CB -0.868 62.284 63.200 -0.080 0.000 0.921 88 S HN 0.374 nan 8.310 nan 0.000 0.516 89 F N 0.903 120.851 119.950 -0.005 0.000 3.056 89 F HA -0.331 4.194 4.527 -0.003 0.000 0.266 89 F C 1.369 177.181 175.800 0.020 0.000 0.957 89 F CA 0.445 58.448 58.000 0.005 0.000 0.894 89 F CB -1.345 37.656 39.000 0.002 0.000 0.832 89 F HN 0.531 nan 8.300 nan 0.000 0.745 90 A N -1.514 121.395 122.820 0.149 0.000 2.427 90 A HA 0.291 4.611 4.320 -0.001 0.000 0.225 90 A C 1.054 178.724 177.584 0.144 0.000 1.257 90 A CA 0.664 52.791 52.037 0.150 0.000 0.985 90 A CB 0.139 19.211 19.000 0.121 0.000 1.136 90 A HN 0.330 nan 8.150 nan 0.000 0.538 91 T N -3.659 110.952 114.554 0.096 0.000 2.893 91 T HA 0.558 4.907 4.350 -0.001 0.000 0.281 91 T C 0.862 175.614 174.700 0.086 0.000 1.027 91 T CA 0.263 62.420 62.100 0.094 0.000 0.953 91 T CB 1.156 70.060 68.868 0.060 0.000 1.434 91 T HN 1.143 nan 8.240 nan 0.000 0.597 92 C N -1.362 117.986 119.300 0.080 0.000 3.365 92 C HA 0.389 4.848 4.460 -0.001 0.000 0.236 92 C C -0.211 174.818 174.990 0.064 0.000 2.461 92 C CA -0.050 59.007 59.018 0.065 0.000 1.209 92 C CB -0.427 27.347 27.740 0.057 0.000 1.432 92 C HN 0.715 nan 8.230 nan 0.000 0.658 93 V N 3.983 123.943 119.914 0.077 0.000 2.348 93 V HA 0.554 4.674 4.120 -0.001 0.000 0.270 93 V C -0.433 175.722 176.094 0.101 0.000 1.037 93 V CA 0.162 62.507 62.300 0.074 0.000 0.872 93 V CB 0.952 32.815 31.823 0.067 0.000 1.002 93 V HN 0.481 nan 8.190 nan 0.000 0.464 94 L N 5.927 127.205 121.223 0.092 0.000 2.280 94 L HA 0.606 4.946 4.340 -0.001 0.000 0.287 94 L C -0.427 176.472 176.870 0.049 0.000 1.023 94 L CA -0.598 54.316 54.840 0.122 0.000 0.819 94 L CB 1.696 43.849 42.059 0.157 0.000 1.212 94 L HN 0.357 nan 8.230 nan 0.000 0.420 95 V N 2.101 122.010 119.914 -0.008 0.000 2.612 95 V HA 0.633 4.752 4.120 -0.001 0.000 0.301 95 V C 0.045 175.870 176.094 -0.449 0.000 1.046 95 V CA -0.354 61.876 62.300 -0.117 0.000 0.946 95 V CB 1.854 33.664 31.823 -0.022 0.000 1.003 95 V HN 0.814 nan 8.190 nan 0.000 0.459 96 S N 1.175 116.597 115.700 -0.464 0.000 2.543 96 S HA 0.266 4.735 4.470 -0.001 0.000 0.273 96 S C 0.428 174.685 174.600 -0.572 0.000 1.152 96 S CA -0.496 57.256 58.200 -0.748 0.000 0.910 96 S CB 1.802 64.637 63.200 -0.609 0.000 1.105 96 S HN 0.939 nan 8.310 nan 0.000 0.465 97 E N 1.706 121.440 120.200 -0.776 0.000 2.455 97 E HA -0.084 4.265 4.350 -0.001 0.000 0.202 97 E C 0.138 176.572 176.600 -0.276 0.000 1.045 97 E CA 1.109 57.198 56.400 -0.518 0.000 0.872 97 E CB 0.156 29.643 29.700 -0.356 0.000 0.792 97 E HN 0.568 nan 8.360 nan 0.000 0.542 98 E N 1.023 121.090 120.200 -0.222 0.000 2.736 98 E HA 0.135 4.484 4.350 -0.001 0.000 0.208 98 E C -0.935 175.625 176.600 -0.066 0.000 0.996 98 E CA -0.027 56.306 56.400 -0.111 0.000 1.104 98 E CB 0.711 30.375 29.700 -0.060 0.000 1.111 98 E HN 0.146 nan 8.360 nan 0.000 0.455 99 D N 0.962 121.328 120.400 -0.057 0.000 2.354 99 D HA 0.066 4.705 4.640 -0.001 0.000 0.230 99 D C 0.797 177.125 176.300 0.047 0.000 1.361 99 D CA -0.307 53.692 54.000 -0.002 0.000 0.992 99 D CB 1.594 42.396 40.800 0.002 0.000 1.409 99 D HN -0.149 nan 8.370 nan 0.000 0.573 100 K N 0.605 121.033 120.400 0.046 0.000 2.108 100 K HA -0.323 3.997 4.320 -0.001 0.000 0.217 100 K C 1.171 177.795 176.600 0.040 0.000 0.846 100 K CA 1.866 58.176 56.287 0.039 0.000 1.014 100 K CB -0.033 32.437 32.500 -0.050 0.000 0.896 100 K HN 0.484 nan 8.250 nan 0.000 0.552 101 H N -1.559 117.534 119.070 0.039 0.000 3.441 101 H HA 0.453 5.008 4.556 -0.001 0.000 0.214 101 H C -0.266 175.069 175.328 0.011 0.000 1.455 101 H CA 0.916 56.968 56.048 0.007 0.000 1.762 101 H CB -0.037 29.725 29.762 -0.001 0.000 1.361 101 H HN 0.447 nan 8.280 nan 0.000 0.736 102 A N 0.230 123.157 122.820 0.178 0.000 2.539 102 A HA 0.546 4.866 4.320 -0.001 0.000 0.296 102 A C -1.272 176.342 177.584 0.051 0.000 1.073 102 A CA -0.517 51.564 52.037 0.073 0.000 0.700 102 A CB 1.075 20.102 19.000 0.045 0.000 1.296 102 A HN 0.319 nan 8.150 nan 0.000 0.405 103 I N 1.939 122.533 120.570 0.040 0.000 2.339 103 I HA 0.361 4.530 4.170 -0.001 0.000 0.290 103 I C -0.359 175.779 176.117 0.036 0.000 0.994 103 I CA -0.242 61.081 61.300 0.038 0.000 1.191 103 I CB 1.315 39.342 38.000 0.045 0.000 1.343 103 I HN 0.362 nan 8.210 nan 0.000 0.458 104 I N 6.448 127.032 120.570 0.024 0.000 2.282 104 I HA 0.205 4.375 4.170 -0.001 0.000 0.290 104 I C 0.358 176.490 176.117 0.024 0.000 1.090 104 I CA -0.700 60.613 61.300 0.022 0.000 1.231 104 I CB 0.379 38.384 38.000 0.008 0.000 1.434 104 I HN 0.242 nan 8.210 nan 0.000 0.487 105 V N 6.338 126.271 119.914 0.032 0.000 2.839 105 V HA -0.212 3.908 4.120 -0.001 0.000 0.296 105 V C 1.301 177.412 176.094 0.028 0.000 1.239 105 V CA 0.634 62.951 62.300 0.029 0.000 1.349 105 V CB -0.452 31.395 31.823 0.039 0.000 0.852 105 V HN 0.731 nan 8.190 nan 0.000 0.504 106 E N 6.774 126.989 120.200 0.024 0.000 2.461 106 E HA -0.038 4.311 4.350 -0.001 0.000 0.263 106 E C -1.594 175.029 176.600 0.038 0.000 1.143 106 E CA -0.776 55.640 56.400 0.027 0.000 0.994 106 E CB 0.088 29.804 29.700 0.026 0.000 0.973 106 E HN 0.495 nan 8.360 nan 0.000 0.457 107 P HA -0.140 nan 4.420 nan 0.000 0.218 107 P C 0.433 177.764 177.300 0.051 0.000 1.149 107 P CA 1.195 64.316 63.100 0.035 0.000 0.817 107 P CB 0.296 32.010 31.700 0.023 0.000 0.785 108 E N -0.291 119.948 120.200 0.065 0.000 2.112 108 E HA -0.052 4.298 4.350 -0.001 0.000 0.190 108 E C 0.897 177.610 176.600 0.190 0.000 0.979 108 E CA 1.018 57.475 56.400 0.096 0.000 0.814 108 E CB -0.552 29.202 29.700 0.089 0.000 0.762 108 E HN 0.267 nan 8.360 nan 0.000 0.460 109 K N 1.024 121.539 120.400 0.193 0.000 2.827 109 K HA 0.223 4.542 4.320 -0.001 0.000 0.222 109 K C 0.064 176.798 176.600 0.223 0.000 1.114 109 K CA -0.146 56.308 56.287 0.278 0.000 1.206 109 K CB 0.459 32.968 32.500 0.015 0.000 1.035 109 K HN -0.055 nan 8.250 nan 0.000 0.464 110 R N 0.053 120.667 120.500 0.189 0.000 2.583 110 R HA 0.421 4.760 4.340 -0.001 0.000 0.268 110 R C 0.569 176.950 176.300 0.135 0.000 1.101 110 R CA -0.230 55.945 56.100 0.125 0.000 1.180 110 R CB 1.073 31.416 30.300 0.071 0.000 1.128 110 R HN 0.311 nan 8.270 nan 0.000 0.568 111 G N -0.567 108.286 108.800 0.087 0.000 2.846 111 G HA2 0.195 4.154 3.960 -0.001 0.000 0.299 111 G HA3 0.195 4.154 3.960 -0.001 0.000 0.299 111 G C -0.503 174.406 174.900 0.015 0.000 1.242 111 G CA -0.430 44.711 45.100 0.068 0.000 0.800 111 G HN 0.566 nan 8.290 nan 0.000 0.538 112 K N -1.750 118.628 120.400 -0.037 0.000 2.380 112 K HA 0.281 4.600 4.320 -0.001 0.000 0.200 112 K C -0.323 176.217 176.600 -0.100 0.000 1.201 112 K CA -0.087 56.124 56.287 -0.127 0.000 0.916 112 K CB 0.154 32.484 32.500 -0.283 0.000 1.187 112 K HN 0.247 nan 8.250 nan 0.000 0.498 113 Y N 2.565 122.894 120.300 0.048 0.000 2.544 113 Y HA 0.160 4.708 4.550 -0.002 0.000 0.330 113 Y C 0.375 176.316 175.900 0.067 0.000 1.136 113 Y CA -0.689 57.444 58.100 0.054 0.000 1.417 113 Y CB 0.931 39.410 38.460 0.031 0.000 1.229 113 Y HN -0.190 nan 8.280 nan 0.000 0.532 114 V N 4.949 125.027 119.914 0.272 0.000 2.617 114 V HA 0.528 4.647 4.120 -0.001 0.000 0.298 114 V C -0.463 175.773 176.094 0.236 0.000 1.048 114 V CA -0.783 61.652 62.300 0.225 0.000 0.964 114 V CB 1.722 33.680 31.823 0.224 0.000 1.004 114 V HN 0.521 nan 8.190 nan 0.000 0.466 115 V N 2.244 122.286 119.914 0.214 0.000 2.588 115 V HA 0.524 4.644 4.120 -0.001 0.000 0.304 115 V C -0.494 175.773 176.094 0.288 0.000 1.042 115 V CA -0.649 61.780 62.300 0.215 0.000 0.877 115 V CB 1.522 33.452 31.823 0.178 0.000 0.996 115 V HN 0.870 nan 8.190 nan 0.000 0.425 116 C N 5.759 125.218 119.300 0.266 0.000 2.345 116 C HA 0.940 5.400 4.460 -0.001 0.000 0.323 116 C C -0.408 174.770 174.990 0.313 0.000 1.276 116 C CA -0.608 58.546 59.018 0.227 0.000 1.543 116 C CB 0.085 28.043 27.740 0.363 0.000 2.211 116 C HN 0.920 nan 8.230 nan 0.000 0.493 117 F N 0.895 120.918 119.950 0.121 0.000 2.654 117 F HA 0.589 5.116 4.527 -0.000 0.000 0.308 117 F C -1.060 174.763 175.800 0.039 0.000 1.108 117 F CA -1.052 57.047 58.000 0.165 0.000 0.957 117 F CB 0.922 40.004 39.000 0.137 0.000 1.309 117 F HN 0.339 nan 8.300 nan 0.000 0.446 118 D N 4.911 125.469 120.400 0.265 0.000 2.412 118 D HA 0.337 4.976 4.640 -0.001 0.000 0.224 118 D C -1.586 174.878 176.300 0.273 0.000 1.093 118 D CA -2.582 51.496 54.000 0.131 0.000 0.850 118 D CB 1.701 42.675 40.800 0.289 0.000 1.046 118 D HN 0.313 nan 8.370 nan 0.000 0.507 119 P HA -0.196 nan 4.420 nan 0.000 0.210 119 P C 0.286 177.722 177.300 0.226 0.000 1.151 119 P CA 0.928 64.235 63.100 0.345 0.000 0.949 119 P CB 0.495 32.342 31.700 0.245 0.000 0.786 120 L N -0.924 120.391 121.223 0.154 0.000 2.439 120 L HA 0.504 4.843 4.340 -0.001 0.000 0.270 120 L C -1.441 175.484 176.870 0.093 0.000 0.972 120 L CA -0.649 54.272 54.840 0.134 0.000 0.836 120 L CB 1.965 44.089 42.059 0.109 0.000 1.255 120 L HN -0.248 nan 8.230 nan 0.000 0.404 121 D N 3.321 123.772 120.400 0.084 0.000 2.308 121 D HA 0.722 5.362 4.640 -0.001 0.000 0.242 121 D C 0.591 176.906 176.300 0.025 0.000 1.059 121 D CA 0.788 54.814 54.000 0.044 0.000 0.830 121 D CB 1.559 42.374 40.800 0.026 0.000 1.161 121 D HN 0.830 nan 8.370 nan 0.000 0.494 122 G N 2.033 110.839 108.800 0.010 0.000 2.148 122 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.120 122 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.120 122 G C 1.088 175.991 174.900 0.005 0.000 1.034 122 G CA 0.222 45.321 45.100 -0.002 0.000 0.710 122 G HN 0.421 nan 8.290 nan 0.000 0.495 123 S N 0.427 116.133 115.700 0.011 0.000 2.387 123 S HA -0.004 4.465 4.470 -0.001 0.000 0.226 123 S C 2.309 176.912 174.600 0.005 0.000 1.026 123 S CA 1.616 59.822 58.200 0.010 0.000 0.972 123 S CB -0.068 63.140 63.200 0.013 0.000 0.814 123 S HN 1.357 nan 8.310 nan 0.000 0.477 124 S N 0.479 116.181 115.700 0.003 0.000 2.660 124 S HA 0.293 4.763 4.470 -0.001 0.000 0.227 124 S C 0.341 174.942 174.600 0.000 0.000 0.948 124 S CA -0.239 57.964 58.200 0.005 0.000 0.948 124 S CB -0.156 63.050 63.200 0.009 0.000 0.779 124 S HN 0.297 nan 8.310 nan 0.000 0.487 125 N N 0.343 119.040 118.700 -0.005 0.000 2.110 125 N HA 0.347 5.086 4.740 -0.001 0.000 0.230 125 N C -0.070 175.435 175.510 -0.009 0.000 1.353 125 N CA -0.118 52.925 53.050 -0.013 0.000 0.807 125 N CB 0.676 39.144 38.487 -0.031 0.000 1.244 125 N HN 0.434 nan 8.380 nan 0.000 0.504 126 I N -0.002 120.568 120.570 -0.001 0.000 3.864 126 I HA 0.126 4.296 4.170 -0.001 0.000 0.326 126 I C -0.148 175.971 176.117 0.005 0.000 1.444 126 I CA 0.408 61.709 61.300 0.002 0.000 1.195 126 I CB 0.165 38.168 38.000 0.004 0.000 1.124 126 I HN 0.027 nan 8.210 nan 0.000 0.407 127 D N -0.059 120.344 120.400 0.005 0.000 2.269 127 D HA -0.092 4.547 4.640 -0.001 0.000 0.220 127 D C 2.169 178.474 176.300 0.008 0.000 0.962 127 D CA 1.005 55.010 54.000 0.009 0.000 0.884 127 D CB 0.084 40.890 40.800 0.010 0.000 1.023 127 D HN 0.582 nan 8.370 nan 0.000 0.484 128 C N 0.246 119.548 119.300 0.002 0.000 2.511 128 C HA 0.304 4.764 4.460 -0.001 0.000 0.277 128 C C 1.493 176.484 174.990 0.001 0.000 1.451 128 C CA -0.400 58.619 59.018 0.001 0.000 1.735 128 C CB -1.585 26.153 27.740 -0.004 0.000 1.704 128 C HN 0.472 nan 8.230 nan 0.000 0.571 129 L N -2.158 119.067 121.223 0.003 0.000 4.892 129 L HA -0.180 4.160 4.340 -0.001 0.000 0.403 129 L C 1.019 177.892 176.870 0.005 0.000 0.913 129 L CA 0.407 55.250 54.840 0.005 0.000 1.653 129 L CB -2.326 39.738 42.059 0.007 0.000 1.780 129 L HN 0.416 nan 8.230 nan 0.000 0.597 130 V N 1.302 121.215 119.914 -0.002 0.000 3.343 130 V HA -0.157 3.962 4.120 -0.001 0.000 0.279 130 V C 1.317 177.414 176.094 0.005 0.000 1.362 130 V CA 1.338 63.634 62.300 -0.006 0.000 1.425 130 V CB 1.211 33.018 31.823 -0.026 0.000 1.018 130 V HN 0.348 nan 8.190 nan 0.000 0.525 131 S N 2.997 118.700 115.700 0.003 0.000 2.498 131 S HA 0.385 4.854 4.470 -0.001 0.000 0.281 131 S C -0.427 174.183 174.600 0.016 0.000 1.265 131 S CA 0.140 58.351 58.200 0.019 0.000 1.071 131 S CB 0.538 63.740 63.200 0.004 0.000 0.894 131 S HN 1.188 nan 8.310 nan 0.000 0.491 132 V N 1.699 121.652 119.914 0.064 0.000 2.789 132 V HA 1.069 5.189 4.120 -0.001 0.000 0.311 132 V C 0.171 176.367 176.094 0.170 0.000 1.073 132 V CA -0.350 61.997 62.300 0.079 0.000 0.921 132 V CB 1.597 33.468 31.823 0.080 0.000 1.009 132 V HN 0.824 nan 8.190 nan 0.000 0.426 133 G N 2.305 111.166 108.800 0.103 0.000 3.058 133 G HA2 0.792 4.752 3.960 -0.001 0.000 0.282 133 G HA3 0.792 4.752 3.960 -0.001 0.000 0.282 133 G C -0.849 174.105 174.900 0.090 0.000 1.248 133 G CA -0.361 44.775 45.100 0.060 0.000 0.822 133 G HN 0.951 nan 8.290 nan 0.000 0.579 134 T N 0.541 115.119 114.554 0.040 0.000 2.909 134 T HA 0.608 4.957 4.350 -0.001 0.000 0.299 134 T C -0.517 174.250 174.700 0.112 0.000 1.073 134 T CA -0.250 61.931 62.100 0.135 0.000 0.999 134 T CB 1.476 70.473 68.868 0.216 0.000 1.098 134 T HN 0.769 nan 8.240 nan 0.000 0.477 135 I N 0.217 120.869 120.570 0.138 0.000 2.828 135 I HA 0.966 5.136 4.170 -0.001 0.000 0.302 135 I C -1.533 174.686 176.117 0.170 0.000 1.101 135 I CA -1.499 59.810 61.300 0.015 0.000 1.031 135 I CB 2.321 40.320 38.000 -0.002 0.000 1.231 135 I HN 0.707 nan 8.210 nan 0.000 0.427 136 F N 1.110 121.143 119.950 0.140 0.000 2.725 136 F HA 0.895 5.421 4.527 -0.001 0.000 0.309 136 F C -0.614 175.208 175.800 0.037 0.000 1.132 136 F CA -0.800 57.281 58.000 0.136 0.000 0.957 136 F CB 0.932 40.006 39.000 0.124 0.000 1.286 136 F HN 0.758 nan 8.300 nan 0.000 0.440 137 G N 1.017 109.966 108.800 0.247 0.000 2.569 137 G HA2 0.797 4.756 3.960 -0.001 0.000 0.300 137 G HA3 0.797 4.756 3.960 -0.001 0.000 0.300 137 G C -1.880 172.910 174.900 -0.184 0.000 1.269 137 G CA -1.240 43.821 45.100 -0.065 0.000 0.959 137 G HN 0.820 nan 8.290 nan 0.000 0.478 138 I N 0.544 120.850 120.570 -0.440 0.000 2.563 138 I HA 0.253 4.422 4.170 -0.001 0.000 0.285 138 I C -1.474 174.401 176.117 -0.404 0.000 1.123 138 I CA -0.621 60.470 61.300 -0.349 0.000 1.059 138 I CB 1.903 39.771 38.000 -0.220 0.000 1.229 138 I HN 0.361 nan 8.210 nan 0.000 0.442 139 Y N 3.838 124.187 120.300 0.082 0.000 2.420 139 Y HA 0.584 5.134 4.550 -0.001 0.000 0.334 139 Y C 0.334 176.378 175.900 0.240 0.000 1.094 139 Y CA -0.918 57.245 58.100 0.105 0.000 1.126 139 Y CB 1.235 39.737 38.460 0.069 0.000 1.217 139 Y HN 0.458 nan 8.280 nan 0.000 0.462 140 R N 2.791 123.536 120.500 0.408 0.000 2.221 140 R HA 0.224 4.564 4.340 -0.001 0.000 0.327 140 R C -0.206 176.167 176.300 0.122 0.000 1.033 140 R CA -0.741 55.528 56.100 0.283 0.000 0.887 140 R CB 0.539 30.961 30.300 0.204 0.000 1.057 140 R HN 0.745 nan 8.270 nan 0.000 0.455 141 K N 3.138 123.569 120.400 0.052 0.000 2.579 141 K HA -0.228 4.092 4.320 -0.001 0.000 0.277 141 K C 0.245 176.855 176.600 0.017 0.000 0.985 141 K CA 0.745 57.051 56.287 0.032 0.000 1.088 141 K CB 0.569 33.066 32.500 -0.006 0.000 0.836 141 K HN 0.457 nan 8.250 nan 0.000 0.487 142 K N 1.381 121.791 120.400 0.016 0.000 2.313 142 K HA 0.044 4.363 4.320 -0.001 0.000 0.197 142 K C -0.151 176.448 176.600 -0.003 0.000 1.061 142 K CA 0.623 56.913 56.287 0.005 0.000 0.980 142 K CB 0.402 32.900 32.500 -0.003 0.000 0.888 142 K HN 0.638 nan 8.250 nan 0.000 0.502 143 S N -0.640 115.058 115.700 -0.004 0.000 2.525 143 S HA 0.170 4.639 4.470 -0.001 0.000 0.290 143 S C 0.756 175.352 174.600 -0.008 0.000 1.152 143 S CA -0.264 57.932 58.200 -0.007 0.000 1.072 143 S CB 1.348 64.543 63.200 -0.008 0.000 1.027 143 S HN 0.248 nan 8.310 nan 0.000 0.500 144 T N -1.414 113.135 114.554 -0.008 0.000 3.194 144 T HA 0.121 4.470 4.350 -0.001 0.000 0.251 144 T C -0.274 174.421 174.700 -0.008 0.000 1.132 144 T CA -0.163 61.931 62.100 -0.009 0.000 1.028 144 T CB -0.684 68.179 68.868 -0.009 0.000 0.976 144 T HN 0.594 nan 8.240 nan 0.000 0.535 145 D N 1.976 122.371 120.400 -0.007 0.000 2.225 145 D HA 0.193 4.832 4.640 -0.001 0.000 0.249 145 D C 0.031 176.327 176.300 -0.006 0.000 1.052 145 D CA -0.565 53.431 54.000 -0.007 0.000 0.909 145 D CB 0.908 41.703 40.800 -0.009 0.000 1.186 145 D HN 0.493 nan 8.370 nan 0.000 0.431 146 E N 2.290 122.486 120.200 -0.006 0.000 2.498 146 E HA 0.008 4.357 4.350 -0.001 0.000 0.252 146 E C -1.893 174.704 176.600 -0.004 0.000 1.025 146 E CA -1.274 55.124 56.400 -0.004 0.000 0.938 146 E CB 0.226 29.923 29.700 -0.005 0.000 0.947 146 E HN 0.080 nan 8.360 nan 0.000 0.478 147 P HA -0.192 nan 4.420 nan 0.000 0.252 147 P C -0.969 176.332 177.300 0.001 0.000 1.126 147 P CA 0.777 63.882 63.100 0.008 0.000 0.777 147 P CB 0.082 31.794 31.700 0.019 0.000 0.711 148 S N 1.258 116.956 115.700 -0.003 0.000 2.671 148 S HA 0.303 4.772 4.470 -0.001 0.000 0.277 148 S C 1.246 175.841 174.600 -0.009 0.000 1.165 148 S CA -0.633 57.557 58.200 -0.017 0.000 0.822 148 S CB 1.645 64.826 63.200 -0.031 0.000 1.150 148 S HN 0.382 nan 8.310 nan 0.000 0.479 149 E N 1.113 121.303 120.200 -0.016 0.000 2.070 149 E HA -0.250 4.099 4.350 -0.001 0.000 0.197 149 E C 1.659 178.253 176.600 -0.010 0.000 1.004 149 E CA 1.192 57.591 56.400 -0.002 0.000 0.805 149 E CB -0.387 29.313 29.700 0.000 0.000 0.744 149 E HN 0.537 nan 8.360 nan 0.000 0.451 150 K N 1.641 122.029 120.400 -0.019 0.000 2.163 150 K HA -0.285 4.035 4.320 -0.001 0.000 0.210 150 K C 1.203 177.788 176.600 -0.025 0.000 1.048 150 K CA 2.426 58.700 56.287 -0.023 0.000 0.928 150 K CB -0.440 32.047 32.500 -0.022 0.000 0.716 150 K HN 0.214 nan 8.250 nan 0.000 0.459 151 D N -0.208 120.183 120.400 -0.016 0.000 2.084 151 D HA -0.103 4.537 4.640 -0.001 0.000 0.194 151 D C 1.858 178.143 176.300 -0.025 0.000 0.990 151 D CA 1.901 55.894 54.000 -0.011 0.000 0.826 151 D CB -0.267 40.538 40.800 0.009 0.000 0.971 151 D HN 0.358 nan 8.370 nan 0.000 0.453 152 A N 0.564 123.379 122.820 -0.007 0.000 2.019 152 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 152 A C 0.964 178.461 177.584 -0.145 0.000 1.164 152 A CA 0.440 52.466 52.037 -0.018 0.000 0.644 152 A CB -0.898 18.139 19.000 0.062 0.000 0.805 152 A HN 0.219 nan 8.150 nan 0.000 0.449 153 L N 0.605 121.769 121.223 -0.098 0.000 2.654 153 L HA 0.144 4.483 4.340 -0.001 0.000 0.271 153 L C 0.168 176.923 176.870 -0.193 0.000 1.169 153 L CA 0.362 55.134 54.840 -0.114 0.000 0.947 153 L CB -0.322 41.700 42.059 -0.061 0.000 1.232 153 L HN 0.490 nan 8.230 nan 0.000 0.486 154 Q N 4.501 124.121 119.800 -0.300 0.000 2.633 154 Q HA 0.413 4.752 4.340 -0.001 0.000 0.289 154 Q C -2.645 173.190 176.000 -0.274 0.000 0.940 154 Q CA -1.464 54.138 55.803 -0.335 0.000 0.785 154 Q CB 3.316 31.729 28.738 -0.542 0.000 1.467 154 Q HN 0.302 nan 8.270 nan 0.000 0.401 155 P HA 0.061 nan 4.420 nan 0.000 0.278 155 P C 0.152 177.482 177.300 0.050 0.000 1.238 155 P CA 0.037 63.119 63.100 -0.031 0.000 0.794 155 P CB 1.059 32.760 31.700 0.001 0.000 0.955 156 G N 2.538 111.402 108.800 0.107 0.000 2.462 156 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.220 156 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.220 156 G C 1.675 176.671 174.900 0.159 0.000 1.121 156 G CA 0.530 45.739 45.100 0.182 0.000 0.758 156 G HN 0.455 nan 8.290 nan 0.000 0.559 157 R N 0.784 121.371 120.500 0.144 0.000 2.075 157 R HA -0.006 4.333 4.340 -0.001 0.000 0.232 157 R C 2.139 178.515 176.300 0.127 0.000 1.126 157 R CA 1.315 57.515 56.100 0.166 0.000 0.963 157 R CB -0.605 29.770 30.300 0.126 0.000 0.858 157 R HN 0.235 nan 8.270 nan 0.000 0.435 158 N N 0.150 118.918 118.700 0.113 0.000 2.513 158 N HA -0.090 4.649 4.740 -0.001 0.000 0.187 158 N C -0.316 175.305 175.510 0.185 0.000 1.056 158 N CA 0.444 53.569 53.050 0.124 0.000 0.907 158 N CB -0.229 38.300 38.487 0.069 0.000 0.954 158 N HN 0.211 nan 8.380 nan 0.000 0.445 159 L N 0.284 121.564 121.223 0.096 0.000 2.578 159 L HA -0.093 4.246 4.340 -0.001 0.000 0.279 159 L C 1.476 178.160 176.870 -0.310 0.000 1.227 159 L CA -0.271 54.432 54.840 -0.227 0.000 0.900 159 L CB 0.762 42.380 42.059 -0.735 0.000 1.144 159 L HN -0.060 nan 8.230 nan 0.000 0.496 160 V N 3.469 123.270 119.914 -0.189 0.000 2.535 160 V HA 0.128 4.247 4.120 -0.001 0.000 0.246 160 V C 0.823 176.839 176.094 -0.130 0.000 1.045 160 V CA 1.470 63.727 62.300 -0.072 0.000 1.058 160 V CB -0.073 31.759 31.823 0.015 0.000 0.689 160 V HN 0.927 nan 8.190 nan 0.000 0.461 161 A N -1.734 120.939 122.820 -0.244 0.000 2.536 161 A HA 0.933 5.252 4.320 -0.001 0.000 0.293 161 A C -1.073 176.428 177.584 -0.139 0.000 1.119 161 A CA 0.065 52.038 52.037 -0.107 0.000 0.654 161 A CB 1.206 20.168 19.000 -0.063 0.000 1.291 161 A HN 1.227 nan 8.150 nan 0.000 0.439 162 A N -1.759 121.085 122.820 0.040 0.000 2.481 162 A HA 0.930 5.250 4.320 -0.001 0.000 0.295 162 A C -0.048 177.480 177.584 -0.094 0.000 0.986 162 A CA 0.442 52.497 52.037 0.031 0.000 0.617 162 A CB -0.150 18.822 19.000 -0.047 0.000 1.364 162 A HN 2.950 nan 8.150 nan 0.000 0.452 163 G N -1.518 106.968 108.800 -0.524 0.000 2.323 163 G HA2 0.785 4.744 3.960 -0.001 0.000 0.291 163 G HA3 0.785 4.744 3.960 -0.001 0.000 0.291 163 G C -1.284 173.030 174.900 -0.976 0.000 1.278 163 G CA 0.737 45.476 45.100 -0.602 0.000 0.860 163 G HN 2.490 nan 8.290 nan 0.000 0.504 164 Y N -2.694 117.172 120.300 -0.724 0.000 2.713 164 Y HA 0.868 5.417 4.550 -0.001 0.000 0.335 164 Y C -0.645 175.057 175.900 -0.330 0.000 1.222 164 Y CA -1.278 56.485 58.100 -0.562 0.000 1.061 164 Y CB 1.193 39.439 38.460 -0.356 0.000 1.314 164 Y HN 1.724 nan 8.280 nan 0.000 0.453 165 A N 2.070 124.860 122.820 -0.048 0.000 2.381 165 A HA 0.670 4.990 4.320 -0.001 0.000 0.299 165 A C -2.315 175.144 177.584 -0.208 0.000 1.049 165 A CA -0.602 51.317 52.037 -0.196 0.000 0.715 165 A CB 1.360 20.211 19.000 -0.247 0.000 1.222 165 A HN 1.220 nan 8.150 nan 0.000 0.428 166 L N 2.454 123.546 121.223 -0.218 0.000 2.280 166 L HA 0.660 5.000 4.340 -0.001 0.000 0.287 166 L C -1.550 175.161 176.870 -0.265 0.000 1.023 166 L CA -0.369 54.326 54.840 -0.242 0.000 0.819 166 L CB 0.357 42.263 42.059 -0.255 0.000 1.212 166 L HN 0.545 nan 8.230 nan 0.000 0.420 167 Y N 5.515 125.814 120.300 -0.003 0.000 2.568 167 Y HA 0.555 5.104 4.550 -0.002 0.000 0.338 167 Y C 1.119 177.011 175.900 -0.013 0.000 1.245 167 Y CA 0.385 58.489 58.100 0.005 0.000 1.667 167 Y CB 0.042 38.513 38.460 0.017 0.000 1.568 167 Y HN 0.808 nan 8.280 nan 0.000 0.471 168 G N 0.146 108.994 108.800 0.080 0.000 3.099 168 G HA2 0.167 4.126 3.960 -0.001 0.000 0.151 168 G HA3 0.167 4.126 3.960 -0.001 0.000 0.151 168 G C 0.963 175.897 174.900 0.057 0.000 1.265 168 G CA -0.121 45.008 45.100 0.047 0.000 0.981 168 G HN 0.390 nan 8.290 nan 0.000 0.601 169 S N -0.955 114.770 115.700 0.043 0.000 2.461 169 S HA 0.250 4.719 4.470 -0.001 0.000 0.246 169 S C 0.856 175.484 174.600 0.047 0.000 1.007 169 S CA 1.446 59.672 58.200 0.043 0.000 0.976 169 S CB -0.465 62.760 63.200 0.042 0.000 0.763 169 S HN 1.713 nan 8.310 nan 0.000 0.508 170 A N -0.557 122.294 122.820 0.052 0.000 2.609 170 A HA 0.640 4.960 4.320 -0.001 0.000 0.291 170 A C -0.360 177.273 177.584 0.082 0.000 1.096 170 A CA -0.635 51.439 52.037 0.063 0.000 0.684 170 A CB 0.653 19.683 19.000 0.050 0.000 1.282 170 A HN 0.088 nan 8.150 nan 0.000 0.412 171 T N 2.255 116.881 114.554 0.120 0.000 3.598 171 T HA 0.325 4.674 4.350 -0.001 0.000 0.343 171 T C 0.270 175.039 174.700 0.114 0.000 1.697 171 T CA 0.196 62.390 62.100 0.155 0.000 1.247 171 T CB -1.022 68.019 68.868 0.288 0.000 1.210 171 T HN 0.559 nan 8.240 nan 0.000 0.820 172 M N 3.055 122.658 119.600 0.006 0.000 2.247 172 M HA 0.543 5.023 4.480 -0.001 0.000 0.326 172 M C -1.112 175.130 176.300 -0.097 0.000 1.134 172 M CA -0.402 54.897 55.300 -0.002 0.000 1.136 172 M CB 0.818 33.379 32.600 -0.066 0.000 1.454 172 M HN 0.364 nan 8.290 nan 0.000 0.467 173 L N 4.134 125.291 121.223 -0.110 0.000 2.410 173 L HA 0.610 4.950 4.340 -0.001 0.000 0.270 173 L C -1.719 174.953 176.870 -0.329 0.000 0.983 173 L CA -0.803 53.868 54.840 -0.282 0.000 0.822 173 L CB 2.123 43.887 42.059 -0.492 0.000 1.285 173 L HN 0.540 nan 8.230 nan 0.000 0.409 174 V N 5.619 125.141 119.914 -0.653 0.000 2.326 174 V HA 0.345 4.464 4.120 -0.001 0.000 0.281 174 V C -0.411 175.306 176.094 -0.628 0.000 1.015 174 V CA -0.512 61.345 62.300 -0.738 0.000 0.823 174 V CB 1.546 32.607 31.823 -1.271 0.000 1.009 174 V HN 0.513 nan 8.190 nan 0.000 0.436 175 L N 5.120 126.146 121.223 -0.327 0.000 2.272 175 L HA 0.880 5.220 4.340 -0.001 0.000 0.289 175 L C 0.335 177.117 176.870 -0.147 0.000 1.032 175 L CA -0.129 54.584 54.840 -0.211 0.000 0.810 175 L CB 1.242 43.233 42.059 -0.113 0.000 1.205 175 L HN 0.694 nan 8.230 nan 0.000 0.422 176 A N 7.018 129.786 122.820 -0.088 0.000 2.260 176 A HA 0.822 5.141 4.320 -0.001 0.000 0.314 176 A C -0.386 177.274 177.584 0.126 0.000 1.257 176 A CA -0.466 51.575 52.037 0.006 0.000 0.871 176 A CB 0.402 19.445 19.000 0.072 0.000 1.166 176 A HN 0.877 nan 8.150 nan 0.000 0.522 177 M N 0.722 120.383 119.600 0.101 0.000 3.262 177 M HA 0.304 4.783 4.480 -0.001 0.000 0.297 177 M C -0.016 176.362 176.300 0.129 0.000 1.356 177 M CA -0.661 54.740 55.300 0.169 0.000 0.757 177 M CB 0.615 33.288 32.600 0.121 0.000 1.851 177 M HN 0.594 nan 8.290 nan 0.000 0.428 178 D N 0.616 121.098 120.400 0.136 0.000 2.078 178 D HA -0.124 4.516 4.640 -0.001 0.000 0.193 178 D C 1.875 178.205 176.300 0.049 0.000 0.990 178 D CA 2.028 56.086 54.000 0.097 0.000 0.827 178 D CB -0.213 40.648 40.800 0.103 0.000 0.975 178 D HN 0.703 nan 8.370 nan 0.000 0.451 179 C N -0.569 118.774 119.300 0.071 0.000 2.299 179 C HA 0.169 4.628 4.460 -0.001 0.000 0.274 179 C C 1.666 176.675 174.990 0.032 0.000 1.152 179 C CA 0.891 59.947 59.018 0.064 0.000 1.787 179 C CB -1.344 26.469 27.740 0.122 0.000 1.958 179 C HN 0.406 nan 8.230 nan 0.000 0.424 180 G N -1.379 107.441 108.800 0.034 0.000 2.565 180 G HA2 0.475 4.434 3.960 -0.001 0.000 0.142 180 G HA3 0.475 4.434 3.960 -0.001 0.000 0.142 180 G C -1.622 173.262 174.900 -0.027 0.000 1.181 180 G CA 0.376 45.467 45.100 -0.014 0.000 1.066 180 G HN 0.591 nan 8.290 nan 0.000 0.530 181 V N 1.842 121.727 119.914 -0.049 0.000 2.656 181 V HA 0.676 4.796 4.120 -0.001 0.000 0.307 181 V C -1.135 174.892 176.094 -0.112 0.000 1.051 181 V CA -0.882 61.362 62.300 -0.093 0.000 0.893 181 V CB 1.853 33.607 31.823 -0.115 0.000 0.999 181 V HN 0.624 nan 8.190 nan 0.000 0.426 182 N N 2.161 120.744 118.700 -0.196 0.000 2.260 182 N HA 0.498 5.238 4.740 -0.001 0.000 0.293 182 N C -1.125 174.004 175.510 -0.635 0.000 1.058 182 N CA -0.351 52.497 53.050 -0.337 0.000 0.824 182 N CB 2.146 40.471 38.487 -0.270 0.000 1.551 182 N HN 0.563 nan 8.380 nan 0.000 0.475 183 C N 0.987 119.848 119.300 -0.732 0.000 2.335 183 C HA 0.702 5.162 4.460 -0.001 0.000 0.363 183 C C -0.385 173.862 174.990 -1.238 0.000 1.198 183 C CA -0.550 58.027 59.018 -0.736 0.000 2.279 183 C CB -0.572 26.954 27.740 -0.356 0.000 2.334 183 C HN 0.632 nan 8.230 nan 0.000 0.559 184 F N 0.916 120.788 119.950 -0.131 0.000 2.689 184 F HA 0.446 4.973 4.527 -0.000 0.000 0.332 184 F C -0.178 175.704 175.800 0.137 0.000 1.209 184 F CA -0.535 57.464 58.000 -0.001 0.000 1.028 184 F CB 0.991 39.941 39.000 -0.084 0.000 1.291 184 F HN 0.331 nan 8.300 nan 0.000 0.500 185 M N 3.580 123.346 119.600 0.276 0.000 2.209 185 M HA 0.503 4.982 4.480 -0.001 0.000 0.355 185 M C -1.060 175.356 176.300 0.193 0.000 1.171 185 M CA -0.729 54.692 55.300 0.201 0.000 1.069 185 M CB 1.181 33.839 32.600 0.097 0.000 1.622 185 M HN 0.556 nan 8.290 nan 0.000 0.459 186 L N 3.970 125.272 121.223 0.131 0.000 2.367 186 L HA 0.236 4.576 4.340 -0.001 0.000 0.275 186 L C -0.359 176.492 176.870 -0.031 0.000 1.129 186 L CA 0.631 55.445 54.840 -0.043 0.000 0.839 186 L CB 0.421 42.432 42.059 -0.080 0.000 1.133 186 L HN 0.555 nan 8.230 nan 0.000 0.453 187 D N 6.522 126.879 120.400 -0.070 0.000 2.485 187 D HA 0.254 4.893 4.640 -0.001 0.000 0.229 187 D C -1.890 174.371 176.300 -0.064 0.000 1.101 187 D CA -1.427 52.549 54.000 -0.041 0.000 0.906 187 D CB 1.478 42.261 40.800 -0.027 0.000 1.019 187 D HN 0.378 nan 8.370 nan 0.000 0.516 188 P HA -0.019 nan 4.420 nan 0.000 0.250 188 P C 0.618 177.894 177.300 -0.039 0.000 1.239 188 P CA 0.229 63.300 63.100 -0.048 0.000 0.756 188 P CB 0.398 32.082 31.700 -0.026 0.000 1.013 189 A N 0.316 123.115 122.820 -0.036 0.000 1.920 189 A HA 0.107 4.426 4.320 -0.001 0.000 0.209 189 A C 2.014 179.579 177.584 -0.032 0.000 1.229 189 A CA 0.666 52.688 52.037 -0.027 0.000 0.671 189 A CB -0.697 18.293 19.000 -0.017 0.000 0.886 189 A HN 0.272 nan 8.150 nan 0.000 0.461 190 I N -4.492 116.055 120.570 -0.039 0.000 2.947 190 I HA 0.575 4.744 4.170 -0.001 0.000 0.263 190 I C 1.091 177.171 176.117 -0.062 0.000 1.130 190 I CA 0.617 61.893 61.300 -0.041 0.000 1.448 190 I CB 0.117 38.097 38.000 -0.032 0.000 1.222 190 I HN 0.516 nan 8.210 nan 0.000 0.453 191 G N 1.508 110.254 108.800 -0.090 0.000 2.859 191 G HA2 0.052 4.011 3.960 -0.001 0.000 0.251 191 G HA3 0.052 4.011 3.960 -0.001 0.000 0.251 191 G C -0.707 174.088 174.900 -0.176 0.000 0.978 191 G CA -0.008 45.008 45.100 -0.139 0.000 1.270 191 G HN 0.712 nan 8.290 nan 0.000 0.601 192 E N -0.534 119.518 120.200 -0.247 0.000 2.429 192 E HA 0.754 5.103 4.350 -0.001 0.000 0.280 192 E C -1.514 174.894 176.600 -0.320 0.000 1.068 192 E CA -0.853 55.409 56.400 -0.231 0.000 0.837 192 E CB 0.940 30.597 29.700 -0.072 0.000 1.357 192 E HN 0.264 nan 8.360 nan 0.000 0.455 193 F N 1.749 121.694 119.950 -0.008 0.000 2.347 193 F HA 0.452 4.978 4.527 -0.001 0.000 0.366 193 F C -0.424 175.490 175.800 0.190 0.000 1.107 193 F CA -0.613 57.415 58.000 0.047 0.000 1.058 193 F CB 0.655 39.569 39.000 -0.143 0.000 1.236 193 F HN 0.238 nan 8.300 nan 0.000 0.456 194 I N 4.529 125.326 120.570 0.379 0.000 2.416 194 I HA 0.121 4.291 4.170 -0.001 0.000 0.288 194 I C -0.062 176.260 176.117 0.341 0.000 1.051 194 I CA -0.452 61.029 61.300 0.302 0.000 1.375 194 I CB 0.578 38.671 38.000 0.155 0.000 1.407 194 I HN 0.351 nan 8.210 nan 0.000 0.516 195 L N 8.368 129.789 121.223 0.331 0.000 2.534 195 L HA 0.112 4.451 4.340 -0.001 0.000 0.271 195 L C 0.926 177.776 176.870 -0.034 0.000 1.178 195 L CA 0.550 55.412 54.840 0.037 0.000 0.907 195 L CB 0.574 42.758 42.059 0.208 0.000 1.164 195 L HN 0.646 nan 8.230 nan 0.000 0.482 196 V N 0.498 120.319 119.914 -0.155 0.000 2.743 196 V HA 0.394 4.513 4.120 -0.001 0.000 0.237 196 V C 0.258 176.295 176.094 -0.095 0.000 1.113 196 V CA 0.293 62.542 62.300 -0.085 0.000 1.141 196 V CB -0.121 31.662 31.823 -0.067 0.000 0.873 196 V HN 0.751 nan 8.190 nan 0.000 0.486 197 D N 1.473 121.784 120.400 -0.148 0.000 2.464 197 D HA 0.354 4.993 4.640 -0.001 0.000 0.243 197 D C -0.552 175.673 176.300 -0.124 0.000 1.104 197 D CA -0.237 53.694 54.000 -0.116 0.000 0.883 197 D CB 1.002 41.731 40.800 -0.118 0.000 1.050 197 D HN 0.287 nan 8.370 nan 0.000 0.524 198 K N 2.905 123.262 120.400 -0.072 0.000 2.160 198 K HA 0.018 4.337 4.320 -0.001 0.000 0.263 198 K C -0.455 176.128 176.600 -0.029 0.000 1.120 198 K CA 0.247 56.516 56.287 -0.030 0.000 1.115 198 K CB -0.149 32.346 32.500 -0.008 0.000 0.971 198 K HN 0.602 nan 8.250 nan 0.000 0.400 199 D N 0.414 120.795 120.400 -0.032 0.000 7.535 199 D HA -0.184 4.456 4.640 -0.001 0.000 0.259 199 D C -1.053 175.214 176.300 -0.056 0.000 2.071 199 D CA 0.345 54.327 54.000 -0.030 0.000 1.897 199 D CB 0.200 41.002 40.800 0.005 0.000 0.821 199 D HN 0.100 nan 8.370 nan 0.000 0.521 200 V N 3.079 122.948 119.914 -0.074 0.000 3.019 200 V HA 0.787 4.907 4.120 -0.001 0.000 0.317 200 V C 0.568 176.623 176.094 -0.066 0.000 1.094 200 V CA -0.718 61.536 62.300 -0.076 0.000 1.000 200 V CB 2.232 33.993 31.823 -0.103 0.000 1.060 200 V HN 0.565 nan 8.190 nan 0.000 0.443 201 K N 0.949 121.313 120.400 -0.059 0.000 2.512 201 K HA 0.618 4.937 4.320 -0.001 0.000 0.263 201 K C -1.316 175.256 176.600 -0.047 0.000 0.966 201 K CA -0.746 55.512 56.287 -0.048 0.000 0.851 201 K CB 3.100 35.579 32.500 -0.035 0.000 1.395 201 K HN 0.666 nan 8.250 nan 0.000 0.440 202 I N 1.734 122.282 120.570 -0.036 0.000 2.577 202 I HA 0.208 4.377 4.170 -0.001 0.000 0.300 202 I C 0.030 176.141 176.117 -0.011 0.000 0.990 202 I CA -0.387 60.896 61.300 -0.028 0.000 1.283 202 I CB 0.895 38.884 38.000 -0.018 0.000 1.411 202 I HN 0.489 nan 8.210 nan 0.000 0.515 203 K N 4.545 124.943 120.400 -0.003 0.000 2.393 203 K HA -0.118 4.201 4.320 -0.001 0.000 0.264 203 K C 0.633 177.242 176.600 0.014 0.000 0.979 203 K CA 0.318 56.609 56.287 0.007 0.000 0.893 203 K CB 0.393 32.901 32.500 0.013 0.000 0.967 203 K HN 0.525 nan 8.250 nan 0.000 0.521 204 K N 1.188 121.599 120.400 0.018 0.000 2.099 204 K HA -0.048 4.271 4.320 -0.001 0.000 0.203 204 K C 0.277 176.901 176.600 0.041 0.000 1.047 204 K CA 1.007 57.310 56.287 0.027 0.000 0.963 204 K CB 0.270 32.784 32.500 0.025 0.000 0.759 204 K HN 0.331 nan 8.250 nan 0.000 0.451 205 K N 0.165 120.586 120.400 0.036 0.000 2.221 205 K HA 0.346 4.665 4.320 -0.001 0.000 0.258 205 K C -0.928 175.675 176.600 0.005 0.000 0.944 205 K CA -0.742 55.571 56.287 0.043 0.000 0.823 205 K CB 1.825 34.352 32.500 0.045 0.000 1.113 205 K HN 0.232 nan 8.250 nan 0.000 0.431 206 G N 1.797 110.591 108.800 -0.011 0.000 2.511 206 G HA2 0.355 4.315 3.960 -0.001 0.000 0.318 206 G HA3 0.355 4.315 3.960 -0.001 0.000 0.318 206 G C -0.869 173.811 174.900 -0.367 0.000 1.210 206 G CA -0.748 44.301 45.100 -0.086 0.000 0.969 206 G HN 0.695 nan 8.290 nan 0.000 0.484 207 K N -0.345 119.809 120.400 -0.409 0.000 3.012 207 K HA 0.447 4.767 4.320 -0.001 0.000 0.207 207 K C -0.774 175.599 176.600 -0.380 0.000 1.130 207 K CA -0.303 55.530 56.287 -0.758 0.000 1.021 207 K CB 0.382 32.616 32.500 -0.443 0.000 0.736 207 K HN 0.335 nan 8.250 nan 0.000 0.448 208 I N 2.861 123.345 120.570 -0.143 0.000 2.588 208 I HA 0.188 4.358 4.170 -0.001 0.000 0.278 208 I C -0.959 175.293 176.117 0.225 0.000 1.144 208 I CA -1.190 60.157 61.300 0.079 0.000 1.074 208 I CB 0.951 38.965 38.000 0.024 0.000 1.235 208 I HN 0.157 nan 8.210 nan 0.000 0.472 209 Y N 3.819 124.211 120.300 0.154 0.000 2.314 209 Y HA 0.714 5.263 4.550 -0.001 0.000 0.334 209 Y C 0.167 176.128 175.900 0.103 0.000 1.266 209 Y CA -1.334 56.862 58.100 0.160 0.000 1.391 209 Y CB 0.811 39.360 38.460 0.149 0.000 1.306 209 Y HN 0.406 nan 8.280 nan 0.000 0.558 210 S N 4.309 120.022 115.700 0.021 0.000 2.619 210 S HA 0.802 5.271 4.470 -0.001 0.000 0.280 210 S C -1.397 172.977 174.600 -0.377 0.000 1.150 210 S CA -0.483 57.651 58.200 -0.109 0.000 0.978 210 S CB 0.007 63.339 63.200 0.220 0.000 1.041 210 S HN 1.394 nan 8.310 nan 0.000 0.485 211 L N 2.353 123.170 121.223 -0.677 0.000 3.089 211 L HA 0.483 4.823 4.340 -0.001 0.000 0.235 211 L C -1.524 174.510 176.870 -1.393 0.000 0.991 211 L CA -1.058 53.042 54.840 -1.232 0.000 1.052 211 L CB 1.127 42.846 42.059 -0.566 0.000 1.489 211 L HN 0.603 nan 8.230 nan 0.000 0.414 212 N N 1.891 119.734 118.700 -1.428 0.000 2.400 212 N HA 0.060 4.799 4.740 -0.001 0.000 0.278 212 N C 0.068 175.307 175.510 -0.452 0.000 1.247 212 N CA 0.272 52.962 53.050 -0.600 0.000 0.970 212 N CB 0.526 38.796 38.487 -0.362 0.000 1.312 212 N HN 0.812 nan 8.380 nan 0.000 0.488 213 E N 1.780 121.827 120.200 -0.256 0.000 2.403 213 E HA 0.032 4.381 4.350 -0.001 0.000 0.187 213 E C 1.297 177.807 176.600 -0.150 0.000 1.073 213 E CA -0.128 56.184 56.400 -0.146 0.000 0.888 213 E CB 0.257 29.961 29.700 0.006 0.000 1.035 213 E HN 0.693 nan 8.360 nan 0.000 0.471 214 G N 0.283 108.995 108.800 -0.147 0.000 2.539 214 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.215 214 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.215 214 G C 0.899 175.803 174.900 0.008 0.000 1.141 214 G CA -0.199 44.883 45.100 -0.029 0.000 0.806 214 G HN 0.324 nan 8.290 nan 0.000 0.533 215 Y N 1.371 121.415 120.300 -0.427 0.000 2.544 215 Y HA 0.227 4.777 4.550 -0.001 0.000 0.356 215 Y C 2.404 177.746 175.900 -0.929 0.000 1.173 215 Y CA -0.483 57.279 58.100 -0.563 0.000 1.318 215 Y CB 0.192 38.286 38.460 -0.610 0.000 1.207 215 Y HN 0.290 nan 8.280 nan 0.000 0.490 216 A N 0.261 122.801 122.820 -0.466 0.000 2.016 216 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 216 A C 2.201 179.719 177.584 -0.109 0.000 1.162 216 A CA 0.865 52.706 52.037 -0.325 0.000 0.662 216 A CB -0.135 18.830 19.000 -0.058 0.000 0.812 216 A HN 0.384 nan 8.150 nan 0.000 0.450 217 K N -0.335 119.994 120.400 -0.119 0.000 2.305 217 K HA -0.058 4.261 4.320 -0.001 0.000 0.199 217 K C -0.132 176.432 176.600 -0.060 0.000 1.047 217 K CA 1.078 57.331 56.287 -0.058 0.000 0.976 217 K CB 0.095 32.557 32.500 -0.062 0.000 0.765 217 K HN 0.375 nan 8.250 nan 0.000 0.474 218 D N 0.130 120.453 120.400 -0.127 0.000 2.501 218 D HA 0.044 4.683 4.640 -0.001 0.000 0.226 218 D C -0.406 175.919 176.300 0.042 0.000 1.198 218 D CA -0.096 53.852 54.000 -0.088 0.000 0.830 218 D CB 0.188 40.869 40.800 -0.198 0.000 1.014 218 D HN -0.038 nan 8.370 nan 0.000 0.496 219 F N 2.183 122.115 119.950 -0.029 0.000 2.371 219 F HA 0.176 4.702 4.527 -0.001 0.000 0.329 219 F C 0.965 176.740 175.800 -0.041 0.000 1.107 219 F CA -1.834 56.148 58.000 -0.031 0.000 1.137 219 F CB 0.868 39.853 39.000 -0.025 0.000 1.214 219 F HN -0.126 nan 8.300 nan 0.000 0.536 220 D N 3.079 123.548 120.400 0.116 0.000 2.225 220 D HA 0.294 4.933 4.640 -0.001 0.000 0.249 220 D C -1.938 174.268 176.300 -0.157 0.000 1.052 220 D CA -1.751 52.231 54.000 -0.031 0.000 0.909 220 D CB 1.431 42.185 40.800 -0.077 0.000 1.186 220 D HN 0.137 nan 8.370 nan 0.000 0.431 221 P HA -0.384 nan 4.420 nan 0.000 0.222 221 P C 1.180 178.085 177.300 -0.658 0.000 1.157 221 P CA 2.465 65.438 63.100 -0.212 0.000 0.905 221 P CB -0.095 31.642 31.700 0.062 0.000 0.792 222 A N 0.067 122.049 122.820 -1.397 0.000 1.837 222 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 222 A C 2.602 179.989 177.584 -0.327 0.000 1.210 222 A CA 2.789 54.118 52.037 -1.180 0.000 0.632 222 A CB -1.723 16.733 19.000 -0.907 0.000 0.843 222 A HN 0.080 nan 8.150 nan 0.000 0.448 223 V N -0.185 119.616 119.914 -0.187 0.000 2.313 223 V HA -0.323 3.796 4.120 -0.001 0.000 0.253 223 V C 2.753 178.645 176.094 -0.336 0.000 1.070 223 V CA 2.712 64.911 62.300 -0.169 0.000 1.057 223 V CB -1.402 30.080 31.823 -0.567 0.000 0.653 223 V HN 0.703 nan 8.190 nan 0.000 0.450 224 T N -0.988 113.358 114.554 -0.347 0.000 2.635 224 T HA -0.289 4.060 4.350 -0.001 0.000 0.267 224 T C 1.906 176.574 174.700 -0.052 0.000 1.040 224 T CA 2.087 64.092 62.100 -0.157 0.000 1.156 224 T CB -0.248 68.604 68.868 -0.027 0.000 0.863 224 T HN 0.632 nan 8.240 nan 0.000 0.430 225 E N -0.761 119.433 120.200 -0.010 0.000 2.208 225 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 225 E C 1.868 178.494 176.600 0.043 0.000 0.988 225 E CA 0.474 56.906 56.400 0.054 0.000 0.828 225 E CB -0.109 29.680 29.700 0.148 0.000 0.763 225 E HN 0.598 nan 8.360 nan 0.000 0.478 226 Y N 0.938 121.208 120.300 -0.050 0.000 2.293 226 Y HA -0.193 4.357 4.550 -0.001 0.000 0.291 226 Y C 1.712 177.501 175.900 -0.186 0.000 1.137 226 Y CA 1.067 59.128 58.100 -0.066 0.000 1.202 226 Y CB 0.041 38.527 38.460 0.045 0.000 0.990 226 Y HN 0.077 nan 8.280 nan 0.000 0.537 227 I N 0.069 120.467 120.570 -0.286 0.000 2.315 227 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 227 I C 2.109 177.993 176.117 -0.389 0.000 1.117 227 I CA 1.083 62.129 61.300 -0.424 0.000 1.404 227 I CB -1.517 36.387 38.000 -0.159 0.000 1.071 227 I HN 0.297 nan 8.210 nan 0.000 0.419 228 Q N 1.031 120.714 119.800 -0.194 0.000 2.084 228 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 228 Q C 2.312 178.254 176.000 -0.097 0.000 0.978 228 Q CA 1.203 56.965 55.803 -0.069 0.000 0.844 228 Q CB -0.436 28.318 28.738 0.027 0.000 0.898 228 Q HN 0.553 nan 8.270 nan 0.000 0.426 229 R N 0.635 121.025 120.500 -0.183 0.000 2.189 229 R HA -0.066 4.273 4.340 -0.001 0.000 0.223 229 R C 1.820 177.929 176.300 -0.318 0.000 1.092 229 R CA 0.776 56.765 56.100 -0.184 0.000 0.989 229 R CB 0.079 30.284 30.300 -0.159 0.000 0.876 229 R HN 0.134 nan 8.270 nan 0.000 0.457 230 K N 0.821 120.897 120.400 -0.540 0.000 2.190 230 K HA 0.074 4.394 4.320 -0.001 0.000 0.202 230 K C 1.770 178.089 176.600 -0.470 0.000 1.045 230 K CA 0.617 56.513 56.287 -0.651 0.000 0.976 230 K CB -0.227 31.647 32.500 -1.044 0.000 0.849 230 K HN 0.000 nan 8.250 nan 0.000 0.468 231 K N 0.078 120.162 120.400 -0.526 0.000 2.173 231 K HA -0.090 4.230 4.320 -0.001 0.000 0.207 231 K C -0.305 175.763 176.600 -0.887 0.000 1.046 231 K CA 1.229 57.127 56.287 -0.648 0.000 0.929 231 K CB -0.099 32.017 32.500 -0.639 0.000 0.720 231 K HN 0.022 nan 8.250 nan 0.000 0.453 232 F N 0.040 119.905 119.950 -0.142 0.000 2.831 232 F HA 0.244 4.771 4.527 -0.001 0.000 0.346 232 F C -2.433 173.293 175.800 -0.123 0.000 1.224 232 F CA -2.988 54.953 58.000 -0.099 0.000 1.048 232 F CB 1.449 40.406 39.000 -0.071 0.000 1.339 232 F HN -0.189 nan 8.300 nan 0.000 0.514 233 P HA 0.057 nan 4.420 nan 0.000 0.268 233 P C -2.136 175.166 177.300 0.004 0.000 1.208 233 P CA -0.862 62.221 63.100 -0.028 0.000 0.777 233 P CB 0.992 32.683 31.700 -0.015 0.000 0.875 234 P HA 0.023 nan 4.420 nan 0.000 0.245 234 P C -0.081 177.217 177.300 -0.003 0.000 1.203 234 P CA 1.024 64.118 63.100 -0.010 0.000 0.792 234 P CB 0.398 32.089 31.700 -0.016 0.000 0.997 235 D N -0.670 119.731 120.400 0.001 0.000 2.849 235 D HA 0.024 4.664 4.640 -0.001 0.000 0.314 235 D C -0.150 176.160 176.300 0.017 0.000 1.210 235 D CA -0.662 53.343 54.000 0.009 0.000 0.756 235 D CB -1.135 39.672 40.800 0.012 0.000 1.222 235 D HN -0.210 nan 8.370 nan 0.000 0.521 236 N N 1.008 119.719 118.700 0.020 0.000 2.228 236 N HA -0.209 4.531 4.740 -0.001 0.000 0.248 236 N C 0.150 175.680 175.510 0.033 0.000 1.095 236 N CA 1.188 54.255 53.050 0.029 0.000 0.844 236 N CB -0.453 38.050 38.487 0.027 0.000 1.155 236 N HN 0.614 nan 8.380 nan 0.000 0.618 237 S N -0.863 114.858 115.700 0.036 0.000 2.632 237 S HA 0.582 5.051 4.470 -0.001 0.000 0.271 237 S C 0.615 175.252 174.600 0.061 0.000 1.260 237 S CA -0.499 57.729 58.200 0.046 0.000 1.010 237 S CB 1.959 65.191 63.200 0.054 0.000 0.965 237 S HN 0.399 nan 8.310 nan 0.000 0.534 238 A N 2.004 124.861 122.820 0.063 0.000 2.512 238 A HA 0.108 4.427 4.320 -0.001 0.000 0.276 238 A C -2.317 175.335 177.584 0.113 0.000 0.917 238 A CA -0.147 51.933 52.037 0.073 0.000 1.061 238 A CB -1.254 17.783 19.000 0.061 0.000 0.761 238 A HN 0.690 nan 8.150 nan 0.000 0.396 239 P HA 0.324 nan 4.420 nan 0.000 0.262 239 P C -0.487 176.896 177.300 0.139 0.000 1.620 239 P CA -0.354 62.784 63.100 0.065 0.000 1.089 239 P CB -0.031 31.673 31.700 0.006 0.000 1.601 240 Y N 1.609 121.877 120.300 -0.053 0.000 3.308 240 Y HA -0.013 4.536 4.550 -0.001 0.000 0.360 240 Y C 1.804 177.749 175.900 0.075 0.000 1.225 240 Y CA 1.046 59.146 58.100 -0.000 0.000 1.535 240 Y CB -0.344 38.084 38.460 -0.052 0.000 1.137 240 Y HN 0.368 nan 8.280 nan 0.000 0.633 241 G N 0.636 109.574 108.800 0.229 0.000 2.412 241 G HA2 0.652 4.611 3.960 -0.001 0.000 0.318 241 G HA3 0.652 4.611 3.960 -0.001 0.000 0.318 241 G C -1.154 173.861 174.900 0.191 0.000 1.146 241 G CA -0.296 44.901 45.100 0.161 0.000 0.882 241 G HN 0.851 nan 8.290 nan 0.000 0.501 242 A N 1.902 124.744 122.820 0.036 0.000 2.304 242 A HA 0.896 5.216 4.320 -0.001 0.000 0.323 242 A C 0.082 177.549 177.584 -0.195 0.000 1.195 242 A CA -0.678 51.160 52.037 -0.332 0.000 0.826 242 A CB 1.101 19.911 19.000 -0.317 0.000 1.184 242 A HN 0.563 nan 8.150 nan 0.000 0.496 243 R N 0.069 120.442 120.500 -0.211 0.000 2.799 243 R HA 0.628 4.968 4.340 -0.001 0.000 0.270 243 R C -2.159 174.189 176.300 0.080 0.000 1.010 243 R CA -0.650 55.429 56.100 -0.035 0.000 0.916 243 R CB 1.771 32.081 30.300 0.017 0.000 1.228 243 R HN 0.916 nan 8.270 nan 0.000 0.469 244 Y N -0.123 120.152 120.300 -0.041 0.000 2.014 244 Y HA 0.040 4.589 4.550 -0.001 0.000 0.310 244 Y C -0.630 175.280 175.900 0.016 0.000 1.217 244 Y CA -0.341 57.757 58.100 -0.003 0.000 1.665 244 Y CB -0.207 38.217 38.460 -0.060 0.000 1.290 244 Y HN 0.293 nan 8.280 nan 0.000 0.372 245 V N 4.471 124.193 119.914 -0.320 0.000 3.052 245 V HA 0.194 4.313 4.120 -0.001 0.000 0.254 245 V C 1.745 177.515 176.094 -0.539 0.000 1.100 245 V CA 2.151 64.257 62.300 -0.324 0.000 1.112 245 V CB -0.071 31.668 31.823 -0.141 0.000 0.738 245 V HN 1.417 nan 8.190 nan 0.000 0.469 246 G N -0.287 107.915 108.800 -0.996 0.000 2.527 246 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.218 246 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.218 246 G C 0.697 175.445 174.900 -0.253 0.000 1.177 246 G CA 0.290 44.936 45.100 -0.755 0.000 0.695 246 G HN 0.473 nan 8.290 nan 0.000 0.517 247 S N 1.280 116.866 115.700 -0.190 0.000 2.506 247 S HA 0.375 4.844 4.470 -0.001 0.000 0.291 247 S C 1.642 176.190 174.600 -0.087 0.000 1.230 247 S CA 0.828 58.965 58.200 -0.106 0.000 1.107 247 S CB 0.486 63.633 63.200 -0.088 0.000 0.942 247 S HN 0.632 nan 8.310 nan 0.000 0.502 248 M N 6.489 126.042 119.600 -0.079 0.000 2.151 248 M HA -0.147 4.333 4.480 -0.001 0.000 0.256 248 M C 1.712 177.837 176.300 -0.293 0.000 1.072 248 M CA 2.293 57.512 55.300 -0.135 0.000 1.090 248 M CB -0.808 31.717 32.600 -0.124 0.000 1.294 248 M HN 0.549 nan 8.290 nan 0.000 0.415 249 V N 0.112 119.868 119.914 -0.263 0.000 2.307 249 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 249 V C 2.478 178.397 176.094 -0.292 0.000 1.045 249 V CA 1.779 63.851 62.300 -0.381 0.000 1.024 249 V CB -1.224 30.404 31.823 -0.326 0.000 0.651 249 V HN 0.705 nan 8.190 nan 0.000 0.449 250 A N -0.168 122.549 122.820 -0.171 0.000 2.104 250 A HA -0.290 4.029 4.320 -0.001 0.000 0.223 250 A C 1.829 179.381 177.584 -0.054 0.000 1.164 250 A CA 2.352 54.333 52.037 -0.094 0.000 0.659 250 A CB -0.443 18.517 19.000 -0.067 0.000 0.808 250 A HN 0.698 nan 8.150 nan 0.000 0.465 251 D N -1.103 119.226 120.400 -0.119 0.000 2.735 251 D HA 0.031 4.670 4.640 -0.001 0.000 0.267 251 D C 2.017 178.183 176.300 -0.223 0.000 1.081 251 D CA 0.877 54.831 54.000 -0.077 0.000 0.980 251 D CB -0.896 39.980 40.800 0.126 0.000 1.129 251 D HN 0.108 nan 8.370 nan 0.000 0.459 252 V N 1.825 121.391 119.914 -0.580 0.000 2.311 252 V HA -0.340 3.779 4.120 -0.001 0.000 0.256 252 V C 2.447 178.407 176.094 -0.224 0.000 1.077 252 V CA 2.305 64.304 62.300 -0.501 0.000 1.067 252 V CB -0.733 30.747 31.823 -0.572 0.000 0.659 252 V HN 0.303 nan 8.190 nan 0.000 0.451 253 H N 0.314 119.211 119.070 -0.288 0.000 2.253 253 H HA -0.174 4.382 4.556 -0.001 0.000 0.299 253 H C 2.525 177.807 175.328 -0.077 0.000 1.064 253 H CA 2.355 58.337 56.048 -0.110 0.000 1.264 253 H CB -0.346 29.374 29.762 -0.070 0.000 1.371 253 H HN 0.133 nan 8.280 nan 0.000 0.493 254 R N -0.083 120.416 120.500 -0.001 0.000 2.174 254 R HA -0.182 4.157 4.340 -0.001 0.000 0.253 254 R C 1.926 178.200 176.300 -0.042 0.000 1.165 254 R CA 2.052 58.140 56.100 -0.020 0.000 0.984 254 R CB -0.771 29.602 30.300 0.122 0.000 0.873 254 R HN 0.483 nan 8.270 nan 0.000 0.456 255 T N 1.446 115.983 114.554 -0.028 0.000 2.737 255 T HA -0.151 4.198 4.350 -0.001 0.000 0.265 255 T C 1.659 176.328 174.700 -0.053 0.000 1.038 255 T CA 1.251 63.358 62.100 0.012 0.000 1.144 255 T CB -0.235 68.647 68.868 0.024 0.000 0.866 255 T HN 0.232 nan 8.240 nan 0.000 0.434 256 L N 1.262 122.404 121.223 -0.135 0.000 2.353 256 L HA 0.009 4.349 4.340 -0.001 0.000 0.220 256 L C 1.931 178.674 176.870 -0.211 0.000 1.133 256 L CA 1.271 56.019 54.840 -0.154 0.000 0.798 256 L CB -0.236 41.729 42.059 -0.156 0.000 0.922 256 L HN 0.091 nan 8.230 nan 0.000 0.445 257 V N -2.103 117.621 119.914 -0.318 0.000 2.922 257 V HA -0.037 4.082 4.120 -0.001 0.000 0.242 257 V C 1.297 177.225 176.094 -0.276 0.000 1.094 257 V CA 0.616 62.675 62.300 -0.402 0.000 1.106 257 V CB -0.502 30.899 31.823 -0.703 0.000 0.799 257 V HN 0.305 nan 8.190 nan 0.000 0.474 258 Y N 1.085 121.338 120.300 -0.079 0.000 2.507 258 Y HA 0.597 5.147 4.550 -0.001 0.000 0.254 258 Y C 1.442 177.315 175.900 -0.046 0.000 1.171 258 Y CA -0.488 57.581 58.100 -0.052 0.000 1.238 258 Y CB -0.214 38.223 38.460 -0.039 0.000 1.148 258 Y HN 0.286 nan 8.280 nan 0.000 0.525 259 G N 0.371 109.229 108.800 0.096 0.000 3.068 259 G HA2 0.242 4.201 3.960 -0.001 0.000 0.685 259 G HA3 0.242 4.201 3.960 -0.001 0.000 0.685 259 G C 0.260 175.195 174.900 0.059 0.000 1.142 259 G CA 0.079 45.212 45.100 0.055 0.000 0.977 259 G HN 0.918 nan 8.290 nan 0.000 0.567 260 G N 0.355 109.199 108.800 0.073 0.000 2.399 260 G HA2 0.652 4.611 3.960 -0.001 0.000 0.256 260 G HA3 0.652 4.611 3.960 -0.001 0.000 0.256 260 G C -1.108 173.895 174.900 0.172 0.000 1.236 260 G CA 0.025 45.192 45.100 0.111 0.000 0.914 260 G HN 2.030 nan 8.290 nan 0.000 0.482 261 I N -0.926 119.784 120.570 0.233 0.000 2.775 261 I HA 0.715 4.885 4.170 -0.001 0.000 0.295 261 I C -2.014 174.260 176.117 0.263 0.000 1.287 261 I CA -1.085 60.354 61.300 0.231 0.000 1.029 261 I CB 2.175 40.327 38.000 0.254 0.000 1.282 261 I HN 0.519 nan 8.210 nan 0.000 0.426 262 F N 7.949 127.932 119.950 0.055 0.000 2.375 262 F HA 0.658 5.185 4.527 -0.001 0.000 0.361 262 F C -1.512 174.295 175.800 0.011 0.000 1.117 262 F CA -0.509 57.521 58.000 0.049 0.000 1.037 262 F CB 1.130 40.157 39.000 0.044 0.000 1.192 262 F HN 0.181 nan 8.300 nan 0.000 0.452 263 L N 6.434 127.389 121.223 -0.446 0.000 2.346 263 L HA 0.470 4.809 4.340 -0.001 0.000 0.274 263 L C -1.194 175.482 176.870 -0.323 0.000 1.007 263 L CA -0.891 53.744 54.840 -0.342 0.000 0.818 263 L CB 1.684 43.555 42.059 -0.313 0.000 1.284 263 L HN 0.575 nan 8.230 nan 0.000 0.424 264 Y N 2.798 122.955 120.300 -0.238 0.000 2.882 264 Y HA 0.244 4.793 4.550 -0.001 0.000 0.251 264 Y C -2.602 173.309 175.900 0.018 0.000 0.961 264 Y CA -1.107 56.927 58.100 -0.110 0.000 1.175 264 Y CB 0.679 39.083 38.460 -0.093 0.000 1.155 264 Y HN 0.467 nan 8.280 nan 0.000 0.568 265 P HA 0.330 nan 4.420 nan 0.000 0.286 265 P C 0.124 177.490 177.300 0.110 0.000 1.293 265 P CA -0.121 63.029 63.100 0.083 0.000 0.770 265 P CB 0.940 32.678 31.700 0.063 0.000 1.206 266 A N 0.620 123.522 122.820 0.136 0.000 2.346 266 A HA 0.371 4.690 4.320 -0.001 0.000 0.255 266 A C 0.578 178.236 177.584 0.123 0.000 1.113 266 A CA 0.602 52.713 52.037 0.123 0.000 0.798 266 A CB -0.752 18.315 19.000 0.112 0.000 1.073 266 A HN 0.880 nan 8.150 nan 0.000 0.502 267 N N -1.498 117.246 118.700 0.072 0.000 3.684 267 N HA 0.038 4.777 4.740 -0.001 0.000 0.318 267 N C 0.476 175.959 175.510 -0.045 0.000 1.127 267 N CA 0.067 53.128 53.050 0.019 0.000 0.674 267 N CB -0.031 38.435 38.487 -0.035 0.000 3.706 267 N HN 0.448 nan 8.380 nan 0.000 0.477 268 K N 0.656 120.967 120.400 -0.149 0.000 2.116 268 K HA 0.135 4.454 4.320 -0.001 0.000 0.203 268 K C 1.157 177.707 176.600 -0.084 0.000 1.052 268 K CA 0.815 57.019 56.287 -0.139 0.000 0.952 268 K CB -0.055 32.310 32.500 -0.224 0.000 0.729 268 K HN 0.322 nan 8.250 nan 0.000 0.446 269 K N 0.298 120.654 120.400 -0.073 0.000 1.980 269 K HA -0.100 4.220 4.320 -0.001 0.000 0.223 269 K C 0.387 176.996 176.600 0.016 0.000 1.052 269 K CA 1.313 57.599 56.287 -0.001 0.000 0.974 269 K CB -0.175 32.367 32.500 0.070 0.000 0.734 269 K HN 0.012 nan 8.250 nan 0.000 0.447 270 S N -2.169 113.552 115.700 0.035 0.000 2.744 270 S HA 0.094 4.564 4.470 -0.001 0.000 0.284 270 S C -2.743 171.893 174.600 0.061 0.000 0.979 270 S CA -0.891 57.333 58.200 0.040 0.000 0.870 270 S CB 1.425 64.650 63.200 0.041 0.000 1.094 270 S HN -0.087 nan 8.310 nan 0.000 0.458 271 P HA 0.031 nan 4.420 nan 0.000 0.240 271 P C 0.338 177.685 177.300 0.079 0.000 1.186 271 P CA 1.093 64.236 63.100 0.072 0.000 0.755 271 P CB -0.297 31.439 31.700 0.060 0.000 0.870 272 N N -1.888 116.858 118.700 0.077 0.000 2.482 272 N HA 0.197 4.936 4.740 -0.001 0.000 0.179 272 N C 1.109 176.673 175.510 0.090 0.000 1.039 272 N CA 0.566 53.661 53.050 0.075 0.000 0.884 272 N CB 0.477 39.002 38.487 0.064 0.000 1.113 272 N HN 0.131 nan 8.380 nan 0.000 0.440 273 G N -0.185 108.681 108.800 0.110 0.000 2.553 273 G HA2 0.029 3.989 3.960 -0.001 0.000 0.106 273 G HA3 0.029 3.989 3.960 -0.001 0.000 0.106 273 G C -0.558 174.454 174.900 0.186 0.000 1.126 273 G CA -0.053 45.132 45.100 0.143 0.000 1.075 273 G HN 0.006 nan 8.290 nan 0.000 0.472 274 K N -1.568 118.942 120.400 0.183 0.000 2.623 274 K HA 0.145 4.465 4.320 -0.001 0.000 0.162 274 K C -0.027 176.625 176.600 0.087 0.000 2.231 274 K CA 0.118 56.521 56.287 0.193 0.000 1.364 274 K CB -0.488 32.248 32.500 0.392 0.000 2.500 274 K HN 0.411 nan 8.250 nan 0.000 0.525 275 L N 4.356 125.610 121.223 0.051 0.000 2.367 275 L HA 0.322 4.661 4.340 -0.001 0.000 0.275 275 L C 0.087 176.915 176.870 -0.069 0.000 1.129 275 L CA -0.652 54.168 54.840 -0.032 0.000 0.839 275 L CB 0.633 42.668 42.059 -0.041 0.000 1.133 275 L HN 0.011 nan 8.230 nan 0.000 0.453 276 R N 1.758 122.162 120.500 -0.159 0.000 2.570 276 R HA -0.013 4.326 4.340 -0.001 0.000 0.277 276 R C 0.748 176.813 176.300 -0.391 0.000 1.039 276 R CA -0.286 55.633 56.100 -0.302 0.000 1.065 276 R CB 0.122 30.075 30.300 -0.579 0.000 0.964 276 R HN 0.445 nan 8.270 nan 0.000 0.428 277 L N 3.723 124.803 121.223 -0.239 0.000 1.932 277 L HA -0.149 4.190 4.340 -0.001 0.000 0.217 277 L C 1.633 178.408 176.870 -0.159 0.000 1.077 277 L CA 1.698 56.453 54.840 -0.142 0.000 0.765 277 L CB -0.929 41.103 42.059 -0.044 0.000 0.888 277 L HN 0.771 nan 8.230 nan 0.000 0.433 278 L N -1.203 119.961 121.223 -0.099 0.000 2.054 278 L HA -0.313 4.027 4.340 -0.001 0.000 0.220 278 L C 2.252 179.215 176.870 0.156 0.000 1.081 278 L CA 2.440 57.356 54.840 0.127 0.000 0.780 278 L CB -0.897 41.370 42.059 0.346 0.000 0.893 278 L HN 0.624 nan 8.230 nan 0.000 0.438 279 Y N -4.094 116.257 120.300 0.086 0.000 2.432 279 Y HA 0.352 4.902 4.550 -0.001 0.000 0.252 279 Y C 1.477 177.397 175.900 0.033 0.000 1.097 279 Y CA -0.503 57.635 58.100 0.063 0.000 1.250 279 Y CB -0.088 38.394 38.460 0.036 0.000 1.245 279 Y HN -0.022 nan 8.280 nan 0.000 0.522 280 E N -0.296 119.699 120.200 -0.342 0.000 2.651 280 E HA 0.308 4.657 4.350 -0.001 0.000 0.208 280 E C -0.241 176.283 176.600 -0.127 0.000 0.997 280 E CA 0.038 56.338 56.400 -0.166 0.000 1.020 280 E CB 0.500 30.093 29.700 -0.178 0.000 1.052 280 E HN 0.542 nan 8.360 nan 0.000 0.465 281 C N -1.486 117.754 119.300 -0.100 0.000 3.292 281 C HA 0.044 4.503 4.460 -0.001 0.000 0.171 281 C C 1.959 176.953 174.990 0.006 0.000 2.630 281 C CA -0.198 58.797 59.018 -0.039 0.000 0.971 281 C CB -0.614 27.105 27.740 -0.034 0.000 1.277 281 C HN 0.433 nan 8.230 nan 0.000 0.698 282 N N 1.879 120.597 118.700 0.030 0.000 2.111 282 N HA -0.201 4.539 4.740 -0.001 0.000 0.197 282 N C -1.489 174.080 175.510 0.099 0.000 1.011 282 N CA 2.036 55.138 53.050 0.087 0.000 0.880 282 N CB -0.801 37.765 38.487 0.131 0.000 1.031 282 N HN 0.521 nan 8.380 nan 0.000 0.444 283 P HA -0.093 nan 4.420 nan 0.000 0.212 283 P C 1.343 178.687 177.300 0.073 0.000 1.180 283 P CA 1.103 64.236 63.100 0.055 0.000 0.902 283 P CB 0.042 31.754 31.700 0.020 0.000 0.778 284 M N -0.890 118.718 119.600 0.013 0.000 2.195 284 M HA -0.157 4.323 4.480 -0.001 0.000 0.260 284 M C 2.007 178.321 176.300 0.022 0.000 1.066 284 M CA 1.923 57.210 55.300 -0.021 0.000 1.089 284 M CB -1.880 30.653 32.600 -0.110 0.000 1.377 284 M HN -0.085 nan 8.290 nan 0.000 0.411 285 A N -0.764 122.090 122.820 0.058 0.000 1.855 285 A HA -0.210 4.109 4.320 -0.001 0.000 0.215 285 A C 2.162 179.815 177.584 0.114 0.000 1.191 285 A CA 1.295 53.380 52.037 0.079 0.000 0.613 285 A CB -1.252 17.805 19.000 0.094 0.000 0.829 285 A HN 0.484 nan 8.150 nan 0.000 0.442 286 Y N 0.452 120.760 120.300 0.013 0.000 2.114 286 Y HA -0.265 4.284 4.550 -0.001 0.000 0.282 286 Y C 2.460 178.362 175.900 0.002 0.000 1.165 286 Y CA 1.909 60.017 58.100 0.013 0.000 1.148 286 Y CB -0.164 38.301 38.460 0.008 0.000 0.972 286 Y HN 0.115 nan 8.280 nan 0.000 0.504 287 V N -0.049 119.908 119.914 0.071 0.000 2.220 287 V HA -0.423 3.697 4.120 -0.001 0.000 0.246 287 V C 2.392 178.464 176.094 -0.038 0.000 1.049 287 V CA 2.086 64.387 62.300 0.002 0.000 1.003 287 V CB -0.718 31.155 31.823 0.084 0.000 0.634 287 V HN 0.440 nan 8.190 nan 0.000 0.444 288 M N -0.383 119.211 119.600 -0.011 0.000 2.163 288 M HA -0.221 4.259 4.480 -0.001 0.000 0.258 288 M C 2.163 178.438 176.300 -0.042 0.000 1.071 288 M CA 1.887 57.175 55.300 -0.020 0.000 1.093 288 M CB -1.369 31.229 32.600 -0.003 0.000 1.285 288 M HN 0.456 nan 8.290 nan 0.000 0.420 289 E N -0.380 119.792 120.200 -0.046 0.000 2.007 289 E HA -0.243 4.106 4.350 -0.001 0.000 0.203 289 E C 2.003 178.535 176.600 -0.113 0.000 1.020 289 E CA 1.348 57.709 56.400 -0.065 0.000 0.845 289 E CB -0.220 29.447 29.700 -0.055 0.000 0.779 289 E HN 0.292 nan 8.360 nan 0.000 0.466 290 K N 0.237 120.508 120.400 -0.214 0.000 2.090 290 K HA -0.290 4.030 4.320 -0.001 0.000 0.218 290 K C 2.114 178.630 176.600 -0.141 0.000 1.055 290 K CA 1.599 57.739 56.287 -0.244 0.000 0.941 290 K CB -0.857 31.398 32.500 -0.408 0.000 0.722 290 K HN 0.219 nan 8.250 nan 0.000 0.458 291 A N -0.310 122.442 122.820 -0.114 0.000 1.873 291 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 291 A C 1.506 179.051 177.584 -0.064 0.000 1.193 291 A CA 2.540 54.529 52.037 -0.081 0.000 0.629 291 A CB -0.466 18.491 19.000 -0.070 0.000 0.826 291 A HN 0.520 nan 8.150 nan 0.000 0.447 292 G N -3.063 105.703 108.800 -0.057 0.000 2.767 292 G HA2 0.495 4.455 3.960 -0.001 0.000 0.228 292 G HA3 0.495 4.455 3.960 -0.001 0.000 0.228 292 G C 0.125 175.011 174.900 -0.024 0.000 1.271 292 G CA 0.122 45.198 45.100 -0.039 0.000 1.029 292 G HN 1.244 nan 8.290 nan 0.000 0.543 293 G N -0.673 108.114 108.800 -0.022 0.000 3.243 293 G HA2 0.775 4.734 3.960 -0.001 0.000 0.248 293 G HA3 0.775 4.734 3.960 -0.001 0.000 0.248 293 G C -0.500 174.403 174.900 0.004 0.000 1.267 293 G CA -0.907 44.191 45.100 -0.004 0.000 0.906 293 G HN 0.246 nan 8.290 nan 0.000 0.592 294 M N 0.140 119.751 119.600 0.018 0.000 2.598 294 M HA 0.667 5.146 4.480 -0.001 0.000 0.317 294 M C -0.852 175.467 176.300 0.031 0.000 1.179 294 M CA -0.772 54.542 55.300 0.023 0.000 0.936 294 M CB 2.249 34.867 32.600 0.031 0.000 1.713 294 M HN 0.715 nan 8.290 nan 0.000 0.460 295 A N 1.431 124.270 122.820 0.031 0.000 2.520 295 A HA 0.828 5.148 4.320 -0.001 0.000 0.298 295 A C -0.894 176.711 177.584 0.035 0.000 1.051 295 A CA -0.516 51.545 52.037 0.039 0.000 0.690 295 A CB 2.150 21.174 19.000 0.041 0.000 1.281 295 A HN 0.763 nan 8.150 nan 0.000 0.402 296 T N -0.658 113.919 114.554 0.039 0.000 2.775 296 T HA 0.531 4.880 4.350 -0.001 0.000 0.320 296 T C 0.532 175.250 174.700 0.029 0.000 1.597 296 T CA 0.587 62.701 62.100 0.023 0.000 1.022 296 T CB 1.149 70.023 68.868 0.011 0.000 1.485 296 T HN 1.555 nan 8.240 nan 0.000 0.494 297 T N -0.920 113.635 114.554 0.002 0.000 3.023 297 T HA 0.452 4.802 4.350 -0.001 0.000 0.253 297 T C 1.621 176.301 174.700 -0.033 0.000 1.038 297 T CA 0.990 63.098 62.100 0.014 0.000 0.962 297 T CB 0.037 68.911 68.868 0.010 0.000 1.018 297 T HN 1.922 nan 8.240 nan 0.000 0.521 298 G N 1.627 110.338 108.800 -0.149 0.000 2.143 298 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.248 298 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.248 298 G C 0.457 174.962 174.900 -0.659 0.000 0.991 298 G CA 0.592 45.344 45.100 -0.580 0.000 0.689 298 G HN 0.604 nan 8.290 nan 0.000 0.522 299 K N -0.011 120.231 120.400 -0.264 0.000 2.589 299 K HA 0.282 4.601 4.320 -0.001 0.000 0.218 299 K C 0.299 176.849 176.600 -0.084 0.000 1.468 299 K CA 0.734 56.938 56.287 -0.138 0.000 1.002 299 K CB 0.815 33.292 32.500 -0.039 0.000 1.200 299 K HN 0.843 nan 8.250 nan 0.000 0.614 300 E N -1.272 118.878 120.200 -0.083 0.000 4.359 300 E HA 0.016 4.366 4.350 -0.001 0.000 0.445 300 E C -1.398 175.189 176.600 -0.021 0.000 1.246 300 E CA -0.375 55.999 56.400 -0.044 0.000 2.124 300 E CB -0.653 29.034 29.700 -0.022 0.000 0.969 300 E HN 0.045 nan 8.360 nan 0.000 0.355 301 A N 2.530 125.347 122.820 -0.006 0.000 2.592 301 A HA 0.147 4.466 4.320 -0.001 0.000 0.250 301 A C 1.571 179.171 177.584 0.026 0.000 1.017 301 A CA 0.659 52.704 52.037 0.014 0.000 0.794 301 A CB -0.016 18.998 19.000 0.023 0.000 0.917 301 A HN 0.781 nan 8.150 nan 0.000 0.515 302 V N 4.310 124.245 119.914 0.034 0.000 2.225 302 V HA -0.397 3.722 4.120 -0.001 0.000 0.252 302 V C 2.525 178.650 176.094 0.052 0.000 1.055 302 V CA 2.702 65.028 62.300 0.043 0.000 1.032 302 V CB -1.364 30.491 31.823 0.053 0.000 0.655 302 V HN 0.896 nan 8.190 nan 0.000 0.458 303 L N -0.100 121.166 121.223 0.073 0.000 2.010 303 L HA -0.290 4.049 4.340 -0.001 0.000 0.219 303 L C 2.386 179.296 176.870 0.068 0.000 1.077 303 L CA 2.115 57.010 54.840 0.092 0.000 0.773 303 L CB -1.077 41.063 42.059 0.136 0.000 0.892 303 L HN 0.404 nan 8.230 nan 0.000 0.436 304 D N -0.079 120.356 120.400 0.057 0.000 2.322 304 D HA -0.094 4.546 4.640 -0.001 0.000 0.210 304 D C 0.838 177.153 176.300 0.026 0.000 0.983 304 D CA 0.555 54.579 54.000 0.040 0.000 0.902 304 D CB -0.304 40.516 40.800 0.034 0.000 0.905 304 D HN 0.061 nan 8.370 nan 0.000 0.483 305 V N 1.688 121.617 119.914 0.025 0.000 2.720 305 V HA -0.136 3.983 4.120 -0.001 0.000 0.307 305 V C 0.980 177.079 176.094 0.008 0.000 1.071 305 V CA 0.161 62.471 62.300 0.017 0.000 1.199 305 V CB 0.784 32.619 31.823 0.020 0.000 0.900 305 V HN 0.036 nan 8.190 nan 0.000 0.494 306 I N 7.533 128.105 120.570 0.003 0.000 2.371 306 I HA 0.263 4.432 4.170 -0.001 0.000 0.290 306 I C -1.928 174.183 176.117 -0.009 0.000 1.028 306 I CA -1.664 59.633 61.300 -0.006 0.000 1.345 306 I CB 1.763 39.760 38.000 -0.004 0.000 1.407 306 I HN 0.522 nan 8.210 nan 0.000 0.501 307 P HA 0.094 nan 4.420 nan 0.000 0.271 307 P C 0.052 177.343 177.300 -0.014 0.000 1.216 307 P CA -0.034 63.053 63.100 -0.020 0.000 0.776 307 P CB 0.899 32.572 31.700 -0.045 0.000 0.881 308 T N -0.488 114.062 114.554 -0.006 0.000 3.087 308 T HA 0.229 4.578 4.350 -0.001 0.000 0.283 308 T C -0.731 173.965 174.700 -0.007 0.000 0.956 308 T CA 0.052 62.149 62.100 -0.005 0.000 0.894 308 T CB -0.308 68.560 68.868 0.001 0.000 1.160 308 T HN 0.629 nan 8.240 nan 0.000 0.532 309 D N -0.663 119.734 120.400 -0.006 0.000 3.020 309 D HA 0.145 4.784 4.640 -0.001 0.000 0.268 309 D C 1.098 177.396 176.300 -0.003 0.000 1.078 309 D CA -0.178 53.812 54.000 -0.017 0.000 0.725 309 D CB 0.117 40.896 40.800 -0.035 0.000 1.639 309 D HN 0.106 nan 8.370 nan 0.000 0.455 310 I N 0.427 120.987 120.570 -0.017 0.000 2.139 310 I HA -0.250 3.919 4.170 -0.001 0.000 0.211 310 I C 1.329 177.571 176.117 0.208 0.000 1.000 310 I CA 1.055 62.406 61.300 0.086 0.000 1.327 310 I CB -1.075 36.967 38.000 0.068 0.000 1.052 310 I HN 0.510 nan 8.210 nan 0.000 0.385 311 H N 1.614 120.767 119.070 0.138 0.000 2.549 311 H HA -0.091 4.464 4.556 -0.001 0.000 0.294 311 H C 0.746 176.104 175.328 0.049 0.000 1.082 311 H CA 0.425 56.549 56.048 0.127 0.000 1.209 311 H CB -1.736 28.088 29.762 0.103 0.000 1.342 311 H HN 0.576 nan 8.280 nan 0.000 0.615 312 Q N 2.175 122.047 119.800 0.120 0.000 2.292 312 Q HA -0.042 4.298 4.340 -0.001 0.000 0.290 312 Q C 0.251 176.271 176.000 0.033 0.000 1.161 312 Q CA -0.089 55.750 55.803 0.060 0.000 0.974 312 Q CB 0.362 29.121 28.738 0.034 0.000 1.136 312 Q HN 0.453 nan 8.270 nan 0.000 0.398 313 R N 2.283 122.812 120.500 0.048 0.000 3.228 313 R HA 0.613 4.953 4.340 -0.001 0.000 0.219 313 R C -0.340 175.986 176.300 0.043 0.000 1.071 313 R CA 0.190 56.315 56.100 0.041 0.000 1.103 313 R CB 0.141 30.485 30.300 0.073 0.000 0.854 313 R HN 0.708 nan 8.270 nan 0.000 0.479 314 A N -0.757 122.104 122.820 0.069 0.000 2.555 314 A HA 0.323 4.642 4.320 -0.001 0.000 0.299 314 A C -2.905 174.745 177.584 0.109 0.000 0.962 314 A CA -1.172 50.909 52.037 0.074 0.000 0.646 314 A CB 0.833 19.863 19.000 0.050 0.000 1.327 314 A HN 0.364 nan 8.150 nan 0.000 0.428 315 P HA 0.553 nan 4.420 nan 0.000 0.293 315 P C -0.996 176.367 177.300 0.104 0.000 1.300 315 P CA -0.265 62.909 63.100 0.123 0.000 0.792 315 P CB 1.437 33.211 31.700 0.123 0.000 0.925 316 V N 5.336 125.320 119.914 0.117 0.000 2.525 316 V HA 0.422 4.541 4.120 -0.001 0.000 0.299 316 V C -0.245 175.884 176.094 0.059 0.000 1.034 316 V CA -0.449 61.913 62.300 0.103 0.000 0.863 316 V CB 1.619 33.531 31.823 0.148 0.000 0.999 316 V HN 0.317 nan 8.190 nan 0.000 0.423 317 I N 6.727 127.307 120.570 0.016 0.000 2.465 317 I HA 0.809 4.978 4.170 -0.001 0.000 0.291 317 I C -0.435 175.704 176.117 0.037 0.000 1.014 317 I CA -0.312 60.947 61.300 -0.068 0.000 1.093 317 I CB 1.750 39.611 38.000 -0.232 0.000 1.267 317 I HN 0.650 nan 8.210 nan 0.000 0.431 318 L N 3.599 124.876 121.223 0.090 0.000 2.654 318 L HA 1.146 5.486 4.340 -0.001 0.000 0.257 318 L C -0.033 176.911 176.870 0.123 0.000 1.093 318 L CA -0.178 54.726 54.840 0.107 0.000 0.903 318 L CB 1.442 43.573 42.059 0.119 0.000 1.520 318 L HN 0.894 nan 8.230 nan 0.000 0.402 319 G N -0.608 108.244 108.800 0.087 0.000 2.250 319 G HA2 0.103 4.062 3.960 -0.001 0.000 0.189 319 G HA3 0.103 4.062 3.960 -0.001 0.000 0.189 319 G C -0.965 173.972 174.900 0.060 0.000 1.298 319 G CA -0.283 44.867 45.100 0.084 0.000 1.246 319 G HN 0.913 nan 8.290 nan 0.000 0.513 320 S N 3.030 118.773 115.700 0.073 0.000 2.549 320 S HA 0.465 4.934 4.470 -0.001 0.000 0.279 320 S C -1.114 173.525 174.600 0.065 0.000 1.321 320 S CA -0.129 58.107 58.200 0.060 0.000 1.054 320 S CB 1.727 64.967 63.200 0.067 0.000 0.899 320 S HN 0.417 nan 8.310 nan 0.000 0.497 321 P HA -0.192 nan 4.420 nan 0.000 0.206 321 P C 0.889 178.227 177.300 0.063 0.000 1.142 321 P CA 1.202 64.330 63.100 0.046 0.000 0.946 321 P CB -0.007 31.714 31.700 0.034 0.000 0.777 322 D N -0.897 119.545 120.400 0.071 0.000 2.242 322 D HA -0.210 4.430 4.640 -0.001 0.000 0.190 322 D C 1.420 177.796 176.300 0.128 0.000 1.012 322 D CA 1.889 55.945 54.000 0.093 0.000 0.875 322 D CB -0.953 39.907 40.800 0.100 0.000 0.922 322 D HN 0.340 nan 8.370 nan 0.000 0.448 323 D N -1.052 119.443 120.400 0.158 0.000 2.183 323 D HA -0.013 4.627 4.640 -0.001 0.000 0.205 323 D C 2.109 178.463 176.300 0.090 0.000 0.962 323 D CA 0.172 54.301 54.000 0.215 0.000 0.849 323 D CB -0.037 40.958 40.800 0.325 0.000 0.978 323 D HN 0.073 nan 8.370 nan 0.000 0.488 324 V N 0.800 120.760 119.914 0.076 0.000 2.515 324 V HA -0.152 3.967 4.120 -0.001 0.000 0.250 324 V C 2.305 178.432 176.094 0.056 0.000 1.058 324 V CA 1.101 63.430 62.300 0.048 0.000 1.064 324 V CB -0.372 31.484 31.823 0.054 0.000 0.675 324 V HN 0.251 nan 8.190 nan 0.000 0.461 325 L N -0.638 120.616 121.223 0.052 0.000 2.072 325 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 325 L C 2.583 179.470 176.870 0.028 0.000 1.079 325 L CA 1.380 56.244 54.840 0.040 0.000 0.752 325 L CB -0.496 41.588 42.059 0.042 0.000 0.906 325 L HN 0.386 nan 8.230 nan 0.000 0.436 326 E N -0.011 120.212 120.200 0.039 0.000 2.007 326 E HA -0.309 4.040 4.350 -0.001 0.000 0.203 326 E C 1.988 178.562 176.600 -0.042 0.000 1.020 326 E CA 1.869 58.294 56.400 0.041 0.000 0.845 326 E CB -0.372 29.424 29.700 0.159 0.000 0.779 326 E HN 0.265 nan 8.360 nan 0.000 0.466 327 F N 1.645 121.337 119.950 -0.431 0.000 2.094 327 F HA -0.331 4.195 4.527 -0.001 0.000 0.296 327 F C 2.014 177.747 175.800 -0.112 0.000 1.070 327 F CA 1.696 59.432 58.000 -0.440 0.000 1.255 327 F CB -0.503 38.180 39.000 -0.528 0.000 1.000 327 F HN -0.016 nan 8.300 nan 0.000 0.490 328 L N -0.093 121.031 121.223 -0.164 0.000 1.994 328 L HA -0.268 4.071 4.340 -0.001 0.000 0.208 328 L C 2.491 179.291 176.870 -0.117 0.000 1.071 328 L CA 2.114 56.845 54.840 -0.181 0.000 0.745 328 L CB -0.786 41.226 42.059 -0.077 0.000 0.892 328 L HN 0.058 nan 8.230 nan 0.000 0.431 329 K N -0.406 119.955 120.400 -0.065 0.000 2.113 329 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 329 K C 1.810 178.382 176.600 -0.046 0.000 1.047 329 K CA 1.226 57.491 56.287 -0.037 0.000 0.928 329 K CB -0.385 32.106 32.500 -0.015 0.000 0.716 329 K HN 0.137 nan 8.250 nan 0.000 0.446 330 V N 0.350 120.221 119.914 -0.072 0.000 3.380 330 V HA -0.147 3.973 4.120 -0.001 0.000 0.268 330 V C 1.525 177.549 176.094 -0.117 0.000 1.168 330 V CA 0.946 63.215 62.300 -0.052 0.000 1.156 330 V CB -0.530 31.295 31.823 0.003 0.000 0.785 330 V HN 0.274 nan 8.190 nan 0.000 0.487 331 Y N 1.203 121.287 120.300 -0.360 0.000 2.389 331 Y HA 0.093 4.642 4.550 -0.001 0.000 0.292 331 Y C 2.177 177.971 175.900 -0.177 0.000 1.117 331 Y CA 1.059 58.910 58.100 -0.415 0.000 1.195 331 Y CB 0.308 38.353 38.460 -0.692 0.000 1.076 331 Y HN 0.293 nan 8.280 nan 0.000 0.548 332 E N 0.155 120.404 120.200 0.081 0.000 2.494 332 E HA -0.071 4.278 4.350 -0.001 0.000 0.193 332 E C 1.482 178.074 176.600 -0.013 0.000 1.074 332 E CA 0.064 56.505 56.400 0.067 0.000 0.867 332 E CB 0.209 29.935 29.700 0.044 0.000 0.924 332 E HN 0.415 nan 8.360 nan 0.000 0.502 333 K N -0.026 120.345 120.400 -0.048 0.000 2.108 333 K HA 0.017 4.336 4.320 -0.001 0.000 0.204 333 K C 1.494 178.002 176.600 -0.153 0.000 1.036 333 K CA 0.357 56.584 56.287 -0.101 0.000 0.965 333 K CB 0.277 32.704 32.500 -0.122 0.000 0.804 333 K HN 0.187 nan 8.250 nan 0.000 0.454 334 H N 0.409 119.371 119.070 -0.181 0.000 2.566 334 H HA 0.081 4.636 4.556 -0.001 0.000 0.277 334 H C -0.079 175.153 175.328 -0.161 0.000 1.046 334 H CA 0.105 56.048 56.048 -0.175 0.000 1.172 334 H CB 0.228 29.849 29.762 -0.234 0.000 1.319 334 H HN 0.032 nan 8.280 nan 0.000 0.621 335 S N -0.562 115.109 115.700 -0.048 0.000 2.715 335 S HA 0.816 5.285 4.470 -0.001 0.000 0.307 335 S C -0.155 174.432 174.600 -0.020 0.000 1.119 335 S CA -0.292 57.891 58.200 -0.028 0.000 0.937 335 S CB 2.692 65.890 63.200 -0.003 0.000 1.150 335 S HN 0.493 nan 8.310 nan 0.000 0.521 336 A N 0.000 122.816 122.820 -0.006 0.000 2.254 336 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486