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 1gnx_1_A DATA FIRST_RESID 15 DATA SEQUENCE ALTFPEGFLW GSATASYQIE GAAAEDGRTP SIWDTYARTP GRVRNGDTGD DATA SEQUENCE VATDHYHRWR EDVALMAELG LGAYRFSLAW PRIQPTGRGP ALQKGLDFYR DATA SEQUENCE RLADELLAKG IQPVATLYHW DLPQELENAG GWPERATAER FAEYAAIAAD DATA SEQUENCE ALGDRVKTWT TLNEPWCSAF LGYGSGVHAP GRTDPVAALR AAHHLNLGHG DATA SEQUENCE LAVQALRDRL PADAQCSVTL NIHHVRPLTD SDADADAVRR IDALANRVFT DATA SEQUENCE GPMLQGAYPE DLVKDTAGLT DWSFVRDGDL RLAHQKLDFL GVNYYSPTLV DATA SEQUENCE SXXXXXXXXX XXXXXXXAHS PWPGADRVAF HQPPGETTAM GWAVDPSGLY DATA SEQUENCE ELLRRLSSDF PALPLVITEN GAAFHDYADP EGNVNDPERI AYVRDHLAAV DATA SEQUENCE HRAIKDGSDV RGYFLWSLLD NFEWAHGYSK RFGAVYVDYP TGTRIPKASA DATA SEQUENCE RWYAEVARTG VLPT 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.517 177.584 -0.112 0.000 1.274 15 A CA 0.000 52.002 52.037 -0.057 0.000 0.836 15 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 16 L N 1.840 122.953 121.223 -0.182 0.000 2.312 16 L HA 0.630 4.969 4.340 -0.002 0.000 0.281 16 L C 0.312 177.070 176.870 -0.187 0.000 1.070 16 L CA -0.433 54.154 54.840 -0.423 0.000 0.805 16 L CB 1.776 43.278 42.059 -0.927 0.000 1.174 16 L HN 0.652 nan 8.230 nan 0.000 0.434 17 T N 2.276 116.781 114.554 -0.082 0.000 2.794 17 T HA 0.517 4.866 4.350 -0.002 0.000 0.280 17 T C -0.334 174.448 174.700 0.135 0.000 0.987 17 T CA -0.273 61.889 62.100 0.105 0.000 0.993 17 T CB 0.704 69.620 68.868 0.080 0.000 0.939 17 T HN 0.076 nan 8.240 nan 0.000 0.449 18 F N 4.006 124.027 119.950 0.119 0.000 2.378 18 F HA 0.421 4.947 4.527 -0.002 0.000 0.325 18 F C -1.320 174.477 175.800 -0.003 0.000 1.097 18 F CA -2.115 55.881 58.000 -0.007 0.000 1.079 18 F CB 0.251 39.144 39.000 -0.179 0.000 1.240 18 F HN 0.361 nan 8.300 nan 0.000 0.519 19 P HA -0.090 nan 4.420 nan 0.000 0.267 19 P C -0.410 177.003 177.300 0.187 0.000 1.201 19 P CA -0.166 63.001 63.100 0.112 0.000 0.775 19 P CB 0.598 32.364 31.700 0.109 0.000 0.854 20 E N 1.193 121.472 120.200 0.132 0.000 2.415 20 E HA 0.088 4.437 4.350 -0.002 0.000 0.263 20 E C 1.310 177.988 176.600 0.130 0.000 0.995 20 E CA 1.288 57.763 56.400 0.124 0.000 0.915 20 E CB -0.245 29.504 29.700 0.082 0.000 0.951 20 E HN 0.802 nan 8.360 nan 0.000 0.449 21 G N 4.583 113.460 108.800 0.129 0.000 2.179 21 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.260 21 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.260 21 G C 0.225 175.164 174.900 0.065 0.000 0.977 21 G CA 0.122 45.274 45.100 0.086 0.000 0.641 21 G HN 0.541 nan 8.290 nan 0.000 0.533 22 F N 0.868 120.787 119.950 -0.051 0.000 2.608 22 F HA 0.467 4.994 4.527 -0.000 0.000 0.380 22 F C 0.700 176.273 175.800 -0.379 0.000 1.083 22 F CA -0.463 57.410 58.000 -0.212 0.000 1.266 22 F CB 0.464 39.328 39.000 -0.226 0.000 1.076 22 F HN 0.102 nan 8.300 nan 0.000 0.574 23 L N 7.444 128.145 121.223 -0.870 0.000 2.276 23 L HA 0.264 4.603 4.340 -0.002 0.000 0.286 23 L C -1.501 174.852 176.870 -0.863 0.000 1.061 23 L CA -0.251 54.198 54.840 -0.652 0.000 0.807 23 L CB 0.340 42.116 42.059 -0.472 0.000 1.177 23 L HN 0.553 nan 8.230 nan 0.000 0.429 24 W N 4.997 126.124 121.300 -0.288 0.000 2.361 24 W HA 0.703 5.362 4.660 -0.002 0.000 0.314 24 W C 0.468 176.796 176.519 -0.318 0.000 1.041 24 W CA -0.411 56.790 57.345 -0.239 0.000 1.241 24 W CB 1.725 31.054 29.460 -0.219 0.000 1.279 24 W HN 0.722 nan 8.180 nan 0.000 0.436 25 G N 0.993 109.645 108.800 -0.248 0.000 2.975 25 G HA2 0.702 4.661 3.960 -0.002 0.000 0.291 25 G HA3 0.702 4.661 3.960 -0.002 0.000 0.291 25 G C -1.100 173.908 174.900 0.180 0.000 1.334 25 G CA -0.900 44.072 45.100 -0.214 0.000 0.843 25 G HN 0.415 nan 8.290 nan 0.000 0.548 26 S N -1.809 114.117 115.700 0.377 0.000 2.595 26 S HA 0.885 5.354 4.470 -0.002 0.000 0.281 26 S C -0.544 174.330 174.600 0.457 0.000 1.117 26 S CA -0.042 58.386 58.200 0.381 0.000 0.873 26 S CB 1.837 65.215 63.200 0.296 0.000 1.108 26 S HN 2.069 nan 8.310 nan 0.000 0.477 27 A N 1.067 124.031 122.820 0.241 0.000 2.413 27 A HA 0.993 5.312 4.320 -0.002 0.000 0.307 27 A C -0.022 177.435 177.584 -0.210 0.000 1.087 27 A CA -0.463 51.653 52.037 0.132 0.000 0.750 27 A CB 1.501 20.684 19.000 0.305 0.000 1.296 27 A HN 1.788 nan 8.150 nan 0.000 0.423 28 T N -2.159 112.328 114.554 -0.111 0.000 2.754 28 T HA 0.876 5.225 4.350 -0.002 0.000 0.296 28 T C -0.528 174.222 174.700 0.082 0.000 1.205 28 T CA -0.140 61.828 62.100 -0.220 0.000 1.009 28 T CB 1.446 70.265 68.868 -0.082 0.000 1.368 28 T HN 2.215 nan 8.240 nan 0.000 0.509 29 A N 0.526 123.364 122.820 0.031 0.000 2.475 29 A HA 0.746 5.065 4.320 -0.002 0.000 0.301 29 A C 1.196 178.775 177.584 -0.007 0.000 1.059 29 A CA -0.111 51.841 52.037 -0.141 0.000 0.710 29 A CB 1.452 20.009 19.000 -0.739 0.000 1.288 29 A HN 1.545 nan 8.150 nan 0.000 0.408 30 S N 1.155 116.929 115.700 0.122 0.000 2.359 30 S HA -0.296 4.173 4.470 -0.002 0.000 0.222 30 S C 1.690 176.383 174.600 0.155 0.000 1.038 30 S CA 2.218 60.560 58.200 0.236 0.000 1.051 30 S CB -0.896 62.516 63.200 0.353 0.000 0.944 30 S HN 1.030 nan 8.310 nan 0.000 0.433 31 Y N 2.673 122.987 120.300 0.023 0.000 2.421 31 Y HA 0.011 4.560 4.550 -0.002 0.000 0.292 31 Y C 2.609 178.376 175.900 -0.222 0.000 1.136 31 Y CA 1.396 59.459 58.100 -0.063 0.000 1.255 31 Y CB -0.477 37.997 38.460 0.023 0.000 0.991 31 Y HN 0.405 nan 8.280 nan 0.000 0.552 32 Q N -0.497 119.121 119.800 -0.304 0.000 2.172 32 Q HA -0.057 4.282 4.340 -0.002 0.000 0.200 32 Q C 1.933 177.835 176.000 -0.164 0.000 0.964 32 Q CA 1.844 57.430 55.803 -0.360 0.000 0.855 32 Q CB 0.059 28.552 28.738 -0.409 0.000 0.918 32 Q HN 0.754 nan 8.270 nan 0.000 0.444 33 I N -4.215 116.298 120.570 -0.094 0.000 4.433 33 I HA 0.151 4.320 4.170 -0.002 0.000 0.322 33 I C 1.481 177.644 176.117 0.076 0.000 1.284 33 I CA -0.013 61.288 61.300 0.002 0.000 1.269 33 I CB 0.172 38.155 38.000 -0.029 0.000 1.219 33 I HN -0.119 nan 8.210 nan 0.000 0.436 34 E N 2.567 122.808 120.200 0.070 0.000 2.031 34 E HA 0.108 4.457 4.350 -0.002 0.000 0.193 34 E C 1.496 178.094 176.600 -0.005 0.000 0.994 34 E CA 1.264 57.726 56.400 0.103 0.000 0.800 34 E CB -0.318 29.422 29.700 0.068 0.000 0.752 34 E HN 0.682 nan 8.360 nan 0.000 0.447 35 G N 0.344 109.076 108.800 -0.114 0.000 2.593 35 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.237 35 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.237 35 G C 0.333 175.122 174.900 -0.186 0.000 1.312 35 G CA 0.105 45.132 45.100 -0.122 0.000 0.896 35 G HN 1.028 nan 8.290 nan 0.000 0.574 36 A N -2.220 120.510 122.820 -0.150 0.000 2.640 36 A HA 0.141 4.460 4.320 -0.002 0.000 0.300 36 A C 2.352 179.764 177.584 -0.287 0.000 1.499 36 A CA 1.837 53.719 52.037 -0.259 0.000 0.759 36 A CB -1.591 17.013 19.000 -0.661 0.000 1.048 36 A HN 2.705 nan 8.150 nan 0.000 0.450 37 A N -0.850 121.886 122.820 -0.140 0.000 2.019 37 A HA 0.340 4.659 4.320 -0.002 0.000 0.219 37 A C 1.741 179.290 177.584 -0.058 0.000 1.164 37 A CA 1.924 53.924 52.037 -0.063 0.000 0.644 37 A CB -0.211 18.805 19.000 0.027 0.000 0.805 37 A HN 2.314 nan 8.150 nan 0.000 0.449 38 A N -0.156 122.626 122.820 -0.064 0.000 2.985 38 A HA 0.529 4.848 4.320 -0.002 0.000 0.303 38 A C -0.148 177.403 177.584 -0.055 0.000 1.048 38 A CA -0.411 51.600 52.037 -0.043 0.000 1.016 38 A CB 0.123 19.114 19.000 -0.015 0.000 1.118 38 A HN 0.434 nan 8.150 nan 0.000 0.529 39 E N 0.069 120.199 120.200 -0.117 0.000 2.277 39 E HA 0.390 4.739 4.350 -0.002 0.000 0.266 39 E C -0.874 175.658 176.600 -0.113 0.000 0.901 39 E CA -1.008 55.332 56.400 -0.100 0.000 0.782 39 E CB 1.223 30.851 29.700 -0.121 0.000 1.228 39 E HN 0.221 nan 8.360 nan 0.000 0.424 40 D N 0.890 121.282 120.400 -0.013 0.000 2.882 40 D HA -0.219 4.420 4.640 -0.002 0.000 0.229 40 D C 0.747 177.066 176.300 0.032 0.000 1.167 40 D CA 1.784 55.806 54.000 0.036 0.000 0.759 40 D CB -1.207 39.652 40.800 0.099 0.000 1.088 40 D HN 0.920 nan 8.370 nan 0.000 0.425 41 G N -0.436 108.373 108.800 0.015 0.000 2.195 41 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.224 41 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.224 41 G C 0.360 175.272 174.900 0.021 0.000 0.990 41 G CA 0.255 45.371 45.100 0.028 0.000 0.639 41 G HN 0.610 nan 8.290 nan 0.000 0.514 42 R N 1.821 122.318 120.500 -0.005 0.000 2.570 42 R HA 0.451 4.790 4.340 -0.002 0.000 0.277 42 R C 0.710 177.010 176.300 -0.000 0.000 1.039 42 R CA 1.039 57.139 56.100 0.001 0.000 1.065 42 R CB 0.186 30.458 30.300 -0.045 0.000 0.964 42 R HN 0.383 nan 8.270 nan 0.000 0.428 43 T N 2.255 116.813 114.554 0.006 0.000 2.950 43 T HA 0.483 4.832 4.350 -0.002 0.000 0.288 43 T C -2.554 172.141 174.700 -0.009 0.000 1.035 43 T CA -2.283 59.813 62.100 -0.008 0.000 1.028 43 T CB 1.769 70.624 68.868 -0.021 0.000 1.109 43 T HN 0.392 nan 8.240 nan 0.000 0.514 44 P HA 0.187 nan 4.420 nan 0.000 0.266 44 P C -0.174 177.103 177.300 -0.039 0.000 1.195 44 P CA -0.134 62.958 63.100 -0.014 0.000 0.768 44 P CB 0.402 32.092 31.700 -0.017 0.000 0.838 45 S N 2.091 117.771 115.700 -0.033 0.000 2.747 45 S HA 0.355 4.824 4.470 -0.002 0.000 0.300 45 S C 1.435 176.001 174.600 -0.058 0.000 1.121 45 S CA -0.722 57.454 58.200 -0.040 0.000 0.995 45 S CB 0.406 63.609 63.200 0.005 0.000 1.113 45 S HN 0.465 nan 8.310 nan 0.000 0.547 46 I N -2.848 117.687 120.570 -0.058 0.000 2.454 46 I HA -0.007 4.162 4.170 -0.002 0.000 0.254 46 I C 1.674 177.676 176.117 -0.191 0.000 1.156 46 I CA 1.077 62.293 61.300 -0.140 0.000 1.433 46 I CB -0.454 37.426 38.000 -0.201 0.000 1.082 46 I HN 0.624 nan 8.210 nan 0.000 0.432 47 W N 2.143 123.345 121.300 -0.163 0.000 2.518 47 W HA -0.036 4.623 4.660 -0.001 0.000 0.273 47 W C 1.943 178.355 176.519 -0.178 0.000 1.247 47 W CA 1.172 58.422 57.345 -0.159 0.000 1.288 47 W CB -0.208 29.073 29.460 -0.300 0.000 1.107 47 W HN 0.178 nan 8.180 nan 0.000 0.586 48 D N -1.005 119.354 120.400 -0.068 0.000 2.097 48 D HA -0.168 4.471 4.640 -0.002 0.000 0.197 48 D C 2.128 178.469 176.300 0.070 0.000 0.984 48 D CA 2.155 56.180 54.000 0.043 0.000 0.826 48 D CB -0.528 40.292 40.800 0.033 0.000 0.973 48 D HN -0.064 nan 8.370 nan 0.000 0.460 49 T N -0.461 114.106 114.554 0.021 0.000 2.708 49 T HA -0.191 4.158 4.350 -0.002 0.000 0.266 49 T C 1.656 176.376 174.700 0.034 0.000 1.037 49 T CA 0.890 62.995 62.100 0.009 0.000 1.146 49 T CB -0.504 68.346 68.868 -0.030 0.000 0.865 49 T HN 0.177 nan 8.240 nan 0.000 0.435 50 Y N 2.017 122.235 120.300 -0.137 0.000 2.145 50 Y HA -0.011 4.538 4.550 -0.002 0.000 0.286 50 Y C 2.603 178.495 175.900 -0.014 0.000 1.145 50 Y CA 0.909 58.903 58.100 -0.177 0.000 1.148 50 Y CB -0.770 37.410 38.460 -0.468 0.000 0.981 50 Y HN 0.184 nan 8.280 nan 0.000 0.507 51 A N 0.116 123.074 122.820 0.230 0.000 2.019 51 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 51 A C 2.128 179.775 177.584 0.104 0.000 1.164 51 A CA 1.556 53.746 52.037 0.255 0.000 0.644 51 A CB -0.519 18.745 19.000 0.440 0.000 0.805 51 A HN 0.517 nan 8.150 nan 0.000 0.449 52 R N -0.420 120.118 120.500 0.064 0.000 2.313 52 R HA 0.062 4.401 4.340 -0.002 0.000 0.199 52 R C -0.351 175.936 176.300 -0.022 0.000 0.958 52 R CA 0.347 56.464 56.100 0.028 0.000 1.047 52 R CB -0.024 30.295 30.300 0.030 0.000 0.955 52 R HN 0.273 nan 8.270 nan 0.000 0.481 53 T N 3.636 118.144 114.554 -0.076 0.000 2.728 53 T HA 0.197 4.546 4.350 -0.002 0.000 0.296 53 T C -2.403 172.220 174.700 -0.128 0.000 0.940 53 T CA -1.587 60.441 62.100 -0.120 0.000 1.013 53 T CB 1.336 70.087 68.868 -0.194 0.000 0.912 53 T HN -0.056 nan 8.240 nan 0.000 0.484 54 P HA 0.082 nan 4.420 nan 0.000 0.260 54 P C 1.103 178.348 177.300 -0.092 0.000 1.172 54 P CA 0.900 63.961 63.100 -0.066 0.000 0.760 54 P CB 0.132 31.805 31.700 -0.046 0.000 0.773 55 G N 3.748 112.501 108.800 -0.078 0.000 2.217 55 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.246 55 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.246 55 G C 1.332 176.156 174.900 -0.127 0.000 0.990 55 G CA -0.193 44.858 45.100 -0.083 0.000 0.627 55 G HN 0.452 nan 8.290 nan 0.000 0.522 56 R N -0.155 120.209 120.500 -0.227 0.000 2.093 56 R HA 0.288 4.627 4.340 -0.002 0.000 0.224 56 R C 1.055 177.251 176.300 -0.173 0.000 1.101 56 R CA 1.231 57.090 56.100 -0.401 0.000 0.979 56 R CB -0.327 29.362 30.300 -1.019 0.000 0.877 56 R HN 0.466 nan 8.270 nan 0.000 0.441 57 V N 1.344 121.231 119.914 -0.046 0.000 2.680 57 V HA 0.308 4.428 4.120 -0.002 0.000 0.309 57 V C 0.220 176.353 176.094 0.065 0.000 1.052 57 V CA -1.225 61.137 62.300 0.103 0.000 0.908 57 V CB 2.455 34.448 31.823 0.283 0.000 1.001 57 V HN 0.105 nan 8.190 nan 0.000 0.431 58 R N 3.162 123.691 120.500 0.048 0.000 2.523 58 R HA -0.038 4.301 4.340 -0.002 0.000 0.281 58 R C 0.929 177.271 176.300 0.071 0.000 0.969 58 R CA 1.473 57.602 56.100 0.048 0.000 1.093 58 R CB -0.603 29.728 30.300 0.051 0.000 0.917 58 R HN 0.879 nan 8.270 nan 0.000 0.408 59 N N 2.394 121.131 118.700 0.062 0.000 2.732 59 N HA -0.255 4.484 4.740 -0.002 0.000 0.250 59 N C 0.502 176.060 175.510 0.080 0.000 1.097 59 N CA 0.631 53.722 53.050 0.070 0.000 0.812 59 N CB -0.736 37.802 38.487 0.085 0.000 1.148 59 N HN 0.989 nan 8.380 nan 0.000 0.572 60 G N -0.379 108.469 108.800 0.081 0.000 2.153 60 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.252 60 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.252 60 G C -0.298 174.689 174.900 0.145 0.000 0.994 60 G CA 0.371 45.525 45.100 0.089 0.000 0.698 60 G HN 0.513 nan 8.290 nan 0.000 0.521 61 D N 0.710 121.229 120.400 0.199 0.000 2.423 61 D HA 0.505 5.144 4.640 -0.002 0.000 0.238 61 D C 1.136 177.647 176.300 0.352 0.000 1.142 61 D CA 1.418 55.596 54.000 0.296 0.000 0.884 61 D CB 1.125 42.113 40.800 0.314 0.000 1.199 61 D HN 0.636 nan 8.370 nan 0.000 0.438 62 T N -2.843 111.841 114.554 0.218 0.000 2.865 62 T HA 0.602 4.951 4.350 -0.002 0.000 0.294 62 T C 0.731 175.165 174.700 -0.444 0.000 1.119 62 T CA -0.904 61.165 62.100 -0.052 0.000 1.007 62 T CB 1.583 70.479 68.868 0.048 0.000 1.225 62 T HN 0.178 nan 8.240 nan 0.000 0.515 63 G N -0.039 108.258 108.800 -0.837 0.000 3.383 63 G HA2 0.190 4.149 3.960 -0.002 0.000 0.251 63 G HA3 0.190 4.149 3.960 -0.002 0.000 0.251 63 G C 0.555 175.141 174.900 -0.524 0.000 1.203 63 G CA -0.216 44.211 45.100 -1.120 0.000 0.852 63 G HN 0.744 nan 8.290 nan 0.000 0.531 64 D N 0.314 120.589 120.400 -0.208 0.000 2.133 64 D HA -0.129 4.510 4.640 -0.002 0.000 0.195 64 D C 2.383 178.625 176.300 -0.096 0.000 0.997 64 D CA 1.160 55.104 54.000 -0.092 0.000 0.840 64 D CB 0.299 41.081 40.800 -0.029 0.000 0.947 64 D HN 0.283 nan 8.370 nan 0.000 0.452 65 V N -0.695 119.166 119.914 -0.088 0.000 3.090 65 V HA 0.339 4.458 4.120 -0.002 0.000 0.237 65 V C 1.309 177.378 176.094 -0.041 0.000 1.209 65 V CA 0.653 62.925 62.300 -0.047 0.000 1.209 65 V CB -0.002 31.803 31.823 -0.030 0.000 0.971 65 V HN 0.333 nan 8.190 nan 0.000 0.477 66 A N 1.487 124.276 122.820 -0.052 0.000 5.391 66 A HA -0.436 3.883 4.320 -0.002 0.000 0.315 66 A C 1.748 179.404 177.584 0.119 0.000 1.874 66 A CA 2.851 54.919 52.037 0.052 0.000 0.714 66 A CB -2.163 16.838 19.000 0.002 0.000 1.335 66 A HN 1.159 nan 8.150 nan 0.000 0.382 67 T N -2.710 111.951 114.554 0.178 0.000 3.107 67 T HA 0.377 4.726 4.350 -0.002 0.000 0.249 67 T C 0.549 175.330 174.700 0.135 0.000 1.096 67 T CA 1.569 63.771 62.100 0.170 0.000 1.012 67 T CB 0.014 68.967 68.868 0.141 0.000 0.977 67 T HN 1.916 nan 8.240 nan 0.000 0.527 68 D N 0.730 121.209 120.400 0.131 0.000 2.870 68 D HA -0.242 4.397 4.640 -0.002 0.000 0.228 68 D C 0.389 176.802 176.300 0.190 0.000 1.147 68 D CA 1.020 55.115 54.000 0.158 0.000 0.757 68 D CB -2.064 38.831 40.800 0.158 0.000 1.091 68 D HN 0.790 nan 8.370 nan 0.000 0.429 69 H N -1.225 117.912 119.070 0.112 0.000 2.457 69 H HA -0.157 4.398 4.556 -0.001 0.000 0.297 69 H C 1.754 177.218 175.328 0.226 0.000 1.092 69 H CA 2.299 58.446 56.048 0.163 0.000 1.309 69 H CB -0.293 29.574 29.762 0.175 0.000 1.382 69 H HN 0.483 nan 8.280 nan 0.000 0.535 70 Y N -0.039 120.164 120.300 -0.162 0.000 2.256 70 Y HA -0.267 4.282 4.550 -0.002 0.000 0.288 70 Y C 1.841 177.603 175.900 -0.231 0.000 1.155 70 Y CA 2.170 59.968 58.100 -0.504 0.000 1.203 70 Y CB -0.077 37.931 38.460 -0.754 0.000 0.980 70 Y HN 0.466 nan 8.280 nan 0.000 0.530 71 H N -1.529 117.621 119.070 0.134 0.000 2.604 71 H HA 0.273 4.828 4.556 -0.002 0.000 0.273 71 H C 1.450 176.774 175.328 -0.006 0.000 0.971 71 H CA 0.582 56.687 56.048 0.096 0.000 1.249 71 H CB 0.213 30.025 29.762 0.084 0.000 1.449 71 H HN 0.281 nan 8.280 nan 0.000 0.512 72 R N 1.642 122.187 120.500 0.074 0.000 2.388 72 R HA 0.005 4.344 4.340 -0.002 0.000 0.247 72 R C 1.731 177.930 176.300 -0.168 0.000 0.931 72 R CA -0.190 55.871 56.100 -0.064 0.000 1.082 72 R CB -0.028 30.282 30.300 0.016 0.000 1.135 72 R HN 0.425 nan 8.270 nan 0.000 0.525 73 W N 0.997 122.135 121.300 -0.271 0.000 2.321 73 W HA -0.237 4.422 4.660 -0.002 0.000 0.306 73 W C 1.137 177.544 176.519 -0.187 0.000 1.217 73 W CA 0.825 57.932 57.345 -0.397 0.000 1.257 73 W CB -0.749 28.418 29.460 -0.488 0.000 1.145 73 W HN 0.039 nan 8.180 nan 0.000 0.509 74 R N 1.277 121.080 120.500 -1.162 0.000 2.081 74 R HA -0.197 4.142 4.340 -0.002 0.000 0.235 74 R C 2.590 178.639 176.300 -0.419 0.000 1.131 74 R CA 2.275 57.785 56.100 -0.982 0.000 0.960 74 R CB -0.592 28.956 30.300 -1.253 0.000 0.856 74 R HN 0.401 nan 8.270 nan 0.000 0.436 75 E N 0.213 120.209 120.200 -0.341 0.000 2.110 75 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 75 E C 0.919 177.452 176.600 -0.110 0.000 0.988 75 E CA 1.693 57.981 56.400 -0.186 0.000 0.804 75 E CB 0.003 29.616 29.700 -0.146 0.000 0.745 75 E HN 0.278 nan 8.360 nan 0.000 0.458 76 D N 0.252 120.613 120.400 -0.065 0.000 2.144 76 D HA -0.113 4.526 4.640 -0.002 0.000 0.200 76 D C 2.098 178.353 176.300 -0.075 0.000 0.978 76 D CA 0.961 54.953 54.000 -0.014 0.000 0.833 76 D CB -0.068 40.817 40.800 0.142 0.000 0.961 76 D HN 0.126 nan 8.370 nan 0.000 0.470 77 V N 1.386 121.256 119.914 -0.073 0.000 2.358 77 V HA -0.209 3.910 4.120 -0.002 0.000 0.246 77 V C 2.522 178.570 176.094 -0.077 0.000 1.047 77 V CA 1.680 63.927 62.300 -0.087 0.000 1.035 77 V CB -0.747 31.064 31.823 -0.020 0.000 0.658 77 V HN 0.172 nan 8.190 nan 0.000 0.452 78 A N -0.333 122.436 122.820 -0.085 0.000 1.940 78 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 78 A C 2.151 179.702 177.584 -0.056 0.000 1.176 78 A CA 1.918 53.912 52.037 -0.072 0.000 0.631 78 A CB -0.545 18.402 19.000 -0.089 0.000 0.814 78 A HN 0.423 nan 8.150 nan 0.000 0.446 79 L N -0.583 120.606 121.223 -0.057 0.000 2.046 79 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 79 L C 2.570 179.422 176.870 -0.029 0.000 1.077 79 L CA 1.968 56.784 54.840 -0.039 0.000 0.747 79 L CB -0.599 41.440 42.059 -0.035 0.000 0.896 79 L HN 0.443 nan 8.230 nan 0.000 0.432 80 M N -1.532 118.039 119.600 -0.048 0.000 2.117 80 M HA -0.196 4.283 4.480 -0.002 0.000 0.262 80 M C 2.250 178.542 176.300 -0.012 0.000 1.065 80 M CA 1.794 57.076 55.300 -0.029 0.000 1.114 80 M CB -0.570 31.986 32.600 -0.074 0.000 1.361 80 M HN 0.363 nan 8.290 nan 0.000 0.408 81 A N 0.043 122.849 122.820 -0.023 0.000 1.902 81 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 81 A C 2.008 179.578 177.584 -0.023 0.000 1.181 81 A CA 1.908 53.934 52.037 -0.018 0.000 0.623 81 A CB -0.783 18.204 19.000 -0.021 0.000 0.818 81 A HN 0.585 nan 8.150 nan 0.000 0.443 82 E N -0.032 120.153 120.200 -0.026 0.000 2.110 82 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 82 E C 1.516 178.099 176.600 -0.028 0.000 0.988 82 E CA 0.888 57.272 56.400 -0.027 0.000 0.804 82 E CB -0.183 29.502 29.700 -0.024 0.000 0.745 82 E HN 0.628 nan 8.360 nan 0.000 0.458 83 L N -0.065 121.147 121.223 -0.017 0.000 2.610 83 L HA 0.130 4.469 4.340 -0.002 0.000 0.232 83 L C 1.371 178.204 176.870 -0.062 0.000 1.149 83 L CA 0.385 55.214 54.840 -0.019 0.000 0.872 83 L CB -0.224 41.857 42.059 0.037 0.000 0.992 83 L HN 0.389 nan 8.230 nan 0.000 0.447 84 G N 1.048 109.817 108.800 -0.052 0.000 2.225 84 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.267 84 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.267 84 G C 0.275 175.140 174.900 -0.059 0.000 1.024 84 G CA -0.029 45.032 45.100 -0.065 0.000 0.784 84 G HN 0.289 nan 8.290 nan 0.000 0.507 85 L N -0.475 120.738 121.223 -0.017 0.000 2.426 85 L HA 0.452 4.791 4.340 -0.002 0.000 0.271 85 L C 1.815 178.714 176.870 0.049 0.000 1.169 85 L CA 0.364 55.219 54.840 0.026 0.000 0.836 85 L CB 0.803 42.919 42.059 0.095 0.000 1.112 85 L HN 0.159 nan 8.230 nan 0.000 0.465 86 G N 1.556 110.391 108.800 0.059 0.000 2.838 86 G HA2 0.418 4.377 3.960 -0.002 0.000 0.210 86 G HA3 0.418 4.377 3.960 -0.002 0.000 0.210 86 G C 0.329 175.271 174.900 0.071 0.000 1.153 86 G CA 0.731 45.865 45.100 0.056 0.000 0.778 86 G HN 0.713 nan 8.290 nan 0.000 0.539 87 A N -1.042 121.832 122.820 0.089 0.000 2.606 87 A HA 0.647 4.966 4.320 -0.002 0.000 0.293 87 A C -2.217 175.606 177.584 0.400 0.000 1.082 87 A CA -0.657 51.509 52.037 0.214 0.000 0.685 87 A CB 1.587 20.711 19.000 0.207 0.000 1.284 87 A HN 0.368 nan 8.150 nan 0.000 0.408 88 Y N 0.978 121.490 120.300 0.353 0.000 2.331 88 Y HA 0.629 5.177 4.550 -0.002 0.000 0.326 88 Y C -0.283 175.867 175.900 0.418 0.000 1.020 88 Y CA -0.743 57.587 58.100 0.384 0.000 1.136 88 Y CB 1.405 40.039 38.460 0.290 0.000 1.157 88 Y HN 0.805 nan 8.280 nan 0.000 0.444 89 R N 7.445 127.919 120.500 -0.044 0.000 2.255 89 R HA 0.580 4.919 4.340 -0.002 0.000 0.326 89 R C -1.676 174.310 176.300 -0.523 0.000 0.986 89 R CA -0.314 55.570 56.100 -0.359 0.000 0.847 89 R CB 0.320 30.355 30.300 -0.440 0.000 1.111 89 R HN 0.587 nan 8.270 nan 0.000 0.452 90 F N 0.835 120.447 119.950 -0.564 0.000 2.650 90 F HA 0.647 5.173 4.527 -0.002 0.000 0.320 90 F C -0.894 174.823 175.800 -0.138 0.000 1.091 90 F CA -1.190 56.576 58.000 -0.390 0.000 0.962 90 F CB 1.417 40.183 39.000 -0.390 0.000 1.363 90 F HN 0.409 nan 8.300 nan 0.000 0.482 91 S N 1.283 117.069 115.700 0.144 0.000 2.578 91 S HA 0.771 5.240 4.470 -0.002 0.000 0.301 91 S C -1.110 173.624 174.600 0.223 0.000 1.091 91 S CA -0.816 57.439 58.200 0.091 0.000 1.032 91 S CB 1.453 64.754 63.200 0.168 0.000 1.064 91 S HN 0.794 nan 8.310 nan 0.000 0.508 92 L N 2.215 123.482 121.223 0.074 0.000 2.292 92 L HA 0.597 4.936 4.340 -0.002 0.000 0.284 92 L C 0.515 177.537 176.870 0.254 0.000 1.065 92 L CA -0.839 53.947 54.840 -0.091 0.000 0.806 92 L CB 1.241 43.212 42.059 -0.146 0.000 1.175 92 L HN 0.930 nan 8.230 nan 0.000 0.431 93 A N 3.220 126.262 122.820 0.369 0.000 2.437 93 A HA 0.013 4.332 4.320 -0.002 0.000 0.303 93 A C 0.631 178.480 177.584 0.442 0.000 1.324 93 A CA -0.404 51.900 52.037 0.446 0.000 0.983 93 A CB -0.183 19.094 19.000 0.462 0.000 1.142 93 A HN 0.944 nan 8.150 nan 0.000 0.541 94 W N 5.059 126.440 121.300 0.134 0.000 2.321 94 W HA -0.100 4.559 4.660 -0.002 0.000 0.306 94 W C -1.568 174.913 176.519 -0.064 0.000 1.217 94 W CA 2.011 59.214 57.345 -0.238 0.000 1.257 94 W CB -1.514 27.711 29.460 -0.392 0.000 1.145 94 W HN 0.549 nan 8.180 nan 0.000 0.509 95 P HA -0.137 nan 4.420 nan 0.000 0.221 95 P C 1.549 178.942 177.300 0.155 0.000 1.145 95 P CA 2.191 65.356 63.100 0.109 0.000 0.795 95 P CB -0.169 31.578 31.700 0.077 0.000 0.775 96 R N -1.237 119.408 120.500 0.241 0.000 2.112 96 R HA 0.168 4.507 4.340 -0.002 0.000 0.216 96 R C 2.196 178.670 176.300 0.290 0.000 1.080 96 R CA 0.781 57.025 56.100 0.240 0.000 0.996 96 R CB -0.486 30.002 30.300 0.313 0.000 0.902 96 R HN 0.228 nan 8.270 nan 0.000 0.449 97 I N -0.007 120.786 120.570 0.372 0.000 2.406 97 I HA -0.142 4.027 4.170 -0.002 0.000 0.249 97 I C 1.173 177.484 176.117 0.325 0.000 1.122 97 I CA 1.061 62.589 61.300 0.381 0.000 1.431 97 I CB 0.247 38.540 38.000 0.490 0.000 1.087 97 I HN 0.102 nan 8.210 nan 0.000 0.424 98 Q N 1.148 121.154 119.800 0.344 0.000 3.429 98 Q HA 0.285 4.624 4.340 -0.002 0.000 0.237 98 Q C -2.537 173.578 176.000 0.191 0.000 0.932 98 Q CA -1.931 54.052 55.803 0.299 0.000 0.731 98 Q CB 1.370 30.362 28.738 0.424 0.000 1.383 98 Q HN -0.039 nan 8.270 nan 0.000 0.446 99 P HA -0.100 nan 4.420 nan 0.000 0.263 99 P C 0.254 177.539 177.300 -0.026 0.000 1.175 99 P CA 1.671 64.790 63.100 0.032 0.000 0.761 99 P CB 0.726 32.450 31.700 0.040 0.000 0.794 100 T N -0.320 114.168 114.554 -0.110 0.000 7.776 100 T HA -0.253 4.096 4.350 -0.002 0.000 0.302 100 T C 1.196 175.745 174.700 -0.253 0.000 2.093 100 T CA 1.729 63.736 62.100 -0.156 0.000 3.360 100 T CB -2.542 66.275 68.868 -0.085 0.000 1.793 100 T HN 1.072 nan 8.240 nan 0.000 1.076 101 G N 1.548 110.173 108.800 -0.292 0.000 2.157 101 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.248 101 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.248 101 G C -0.055 174.874 174.900 0.048 0.000 0.979 101 G CA 0.968 45.856 45.100 -0.354 0.000 0.650 101 G HN 1.706 nan 8.290 nan 0.000 0.529 102 R N -1.477 119.053 120.500 0.051 0.000 2.734 102 R HA 0.714 5.053 4.340 -0.002 0.000 0.271 102 R C 0.452 176.797 176.300 0.074 0.000 1.021 102 R CA 0.082 56.230 56.100 0.081 0.000 0.893 102 R CB 1.069 31.383 30.300 0.023 0.000 1.244 102 R HN 1.895 nan 8.270 nan 0.000 0.464 103 G N 0.651 109.494 108.800 0.072 0.000 2.631 103 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.504 103 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.504 103 G C -2.726 172.224 174.900 0.082 0.000 1.306 103 G CA -0.522 44.616 45.100 0.062 0.000 0.897 103 G HN 0.687 nan 8.290 nan 0.000 0.520 104 P HA 0.518 nan 4.420 nan 0.000 0.272 104 P C 0.328 177.691 177.300 0.105 0.000 1.240 104 P CA 0.546 63.693 63.100 0.078 0.000 0.791 104 P CB 0.582 32.318 31.700 0.060 0.000 0.978 105 A N 1.325 124.211 122.820 0.109 0.000 2.445 105 A HA 0.269 4.588 4.320 -0.002 0.000 0.242 105 A C -0.162 177.498 177.584 0.127 0.000 1.075 105 A CA -0.259 51.860 52.037 0.138 0.000 0.777 105 A CB -0.464 18.611 19.000 0.126 0.000 1.013 105 A HN 0.553 nan 8.150 nan 0.000 0.493 106 L N 2.003 123.317 121.223 0.151 0.000 2.264 106 L HA 0.289 4.628 4.340 -0.002 0.000 0.287 106 L C 1.091 178.048 176.870 0.145 0.000 1.039 106 L CA 0.026 54.946 54.840 0.133 0.000 0.829 106 L CB 0.939 43.080 42.059 0.137 0.000 1.211 106 L HN 0.781 nan 8.230 nan 0.000 0.427 107 Q N 2.641 122.512 119.800 0.118 0.000 2.135 107 Q HA -0.231 4.108 4.340 -0.002 0.000 0.204 107 Q C 1.555 177.629 176.000 0.123 0.000 0.981 107 Q CA 1.496 57.368 55.803 0.115 0.000 0.856 107 Q CB -0.107 28.682 28.738 0.086 0.000 0.902 107 Q HN 0.706 nan 8.270 nan 0.000 0.425 108 K N -0.133 120.338 120.400 0.117 0.000 2.097 108 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 108 K C 2.019 178.717 176.600 0.164 0.000 1.049 108 K CA 1.266 57.626 56.287 0.122 0.000 0.933 108 K CB -0.271 32.296 32.500 0.111 0.000 0.717 108 K HN 0.279 nan 8.250 nan 0.000 0.442 109 G N 0.959 109.875 108.800 0.193 0.000 2.404 109 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.215 109 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.215 109 G C 1.427 176.534 174.900 0.346 0.000 1.174 109 G CA 0.495 45.754 45.100 0.266 0.000 0.780 109 G HN 0.192 nan 8.290 nan 0.000 0.537 110 L N 0.482 121.892 121.223 0.312 0.000 2.141 110 L HA -0.038 4.301 4.340 -0.002 0.000 0.209 110 L C 2.379 179.382 176.870 0.222 0.000 1.094 110 L CA 0.806 55.849 54.840 0.339 0.000 0.763 110 L CB -0.271 41.934 42.059 0.242 0.000 0.908 110 L HN 0.080 nan 8.230 nan 0.000 0.437 111 D N -0.279 120.200 120.400 0.131 0.000 2.182 111 D HA -0.236 4.404 4.640 -0.002 0.000 0.201 111 D C 1.862 178.096 176.300 -0.111 0.000 0.986 111 D CA 1.115 55.129 54.000 0.024 0.000 0.847 111 D CB -0.142 40.675 40.800 0.029 0.000 0.942 111 D HN 0.236 nan 8.370 nan 0.000 0.467 112 F N 0.481 120.272 119.950 -0.264 0.000 2.126 112 F HA -0.249 4.277 4.527 -0.002 0.000 0.299 112 F C 1.901 177.294 175.800 -0.678 0.000 1.096 112 F CA 1.436 59.072 58.000 -0.607 0.000 1.255 112 F CB -0.614 37.987 39.000 -0.665 0.000 0.997 112 F HN -0.003 nan 8.300 nan 0.000 0.479 113 Y N -0.141 119.988 120.300 -0.285 0.000 2.373 113 Y HA -0.019 4.530 4.550 -0.002 0.000 0.293 113 Y C 2.572 178.290 175.900 -0.304 0.000 1.129 113 Y CA 0.979 58.877 58.100 -0.337 0.000 1.226 113 Y CB -0.485 38.003 38.460 0.045 0.000 1.000 113 Y HN -0.075 nan 8.280 nan 0.000 0.549 114 R N 0.281 120.725 120.500 -0.094 0.000 2.070 114 R HA -0.138 4.201 4.340 -0.002 0.000 0.233 114 R C 2.284 178.453 176.300 -0.218 0.000 1.137 114 R CA 1.585 57.635 56.100 -0.084 0.000 0.945 114 R CB -0.283 29.995 30.300 -0.036 0.000 0.845 114 R HN 0.333 nan 8.270 nan 0.000 0.430 115 R N 0.424 120.682 120.500 -0.403 0.000 2.081 115 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 115 R C 2.370 178.279 176.300 -0.651 0.000 1.131 115 R CA 1.107 56.900 56.100 -0.511 0.000 0.960 115 R CB -0.538 29.328 30.300 -0.723 0.000 0.856 115 R HN 0.133 nan 8.270 nan 0.000 0.436 116 L N 0.994 121.646 121.223 -0.952 0.000 1.994 116 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 116 L C 2.322 179.016 176.870 -0.294 0.000 1.071 116 L CA 2.125 56.530 54.840 -0.726 0.000 0.745 116 L CB -0.729 40.752 42.059 -0.963 0.000 0.892 116 L HN 0.126 nan 8.230 nan 0.000 0.431 117 A N -0.769 121.915 122.820 -0.226 0.000 1.908 117 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 117 A C 2.005 179.586 177.584 -0.005 0.000 1.181 117 A CA 1.947 53.963 52.037 -0.035 0.000 0.627 117 A CB -0.963 18.063 19.000 0.043 0.000 0.818 117 A HN 0.576 nan 8.150 nan 0.000 0.445 118 D N -0.751 119.627 120.400 -0.038 0.000 2.117 118 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 118 D C 1.920 178.239 176.300 0.032 0.000 0.987 118 D CA 1.652 55.653 54.000 0.002 0.000 0.829 118 D CB -0.263 40.530 40.800 -0.010 0.000 0.961 118 D HN 0.584 nan 8.370 nan 0.000 0.460 119 E N 0.401 120.631 120.200 0.049 0.000 2.072 119 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 119 E C 2.205 178.849 176.600 0.072 0.000 0.985 119 E CA 0.529 56.992 56.400 0.105 0.000 0.801 119 E CB -0.305 29.554 29.700 0.266 0.000 0.750 119 E HN 0.218 nan 8.360 nan 0.000 0.452 120 L N -0.062 121.200 121.223 0.065 0.000 2.012 120 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 120 L C 2.517 179.432 176.870 0.075 0.000 1.073 120 L CA 1.198 56.085 54.840 0.078 0.000 0.748 120 L CB -0.495 41.638 42.059 0.125 0.000 0.891 120 L HN 0.217 nan 8.230 nan 0.000 0.431 121 L N -0.521 120.744 121.223 0.070 0.000 2.046 121 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 121 L C 2.808 179.707 176.870 0.049 0.000 1.077 121 L CA 1.151 56.029 54.840 0.063 0.000 0.747 121 L CB -0.779 41.315 42.059 0.058 0.000 0.896 121 L HN 0.255 nan 8.230 nan 0.000 0.432 122 A N -0.453 122.394 122.820 0.044 0.000 2.070 122 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 122 A C 2.119 179.720 177.584 0.028 0.000 1.159 122 A CA 1.490 53.547 52.037 0.034 0.000 0.656 122 A CB -0.238 18.782 19.000 0.034 0.000 0.800 122 A HN 0.176 nan 8.150 nan 0.000 0.453 123 K N -1.453 118.966 120.400 0.032 0.000 2.404 123 K HA 0.281 4.600 4.320 -0.002 0.000 0.194 123 K C 0.976 177.594 176.600 0.029 0.000 1.023 123 K CA 0.694 56.995 56.287 0.024 0.000 1.094 123 K CB 0.025 32.536 32.500 0.019 0.000 0.841 123 K HN 0.649 nan 8.250 nan 0.000 0.523 124 G N 1.000 109.823 108.800 0.039 0.000 2.147 124 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.244 124 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.244 124 G C -0.076 174.857 174.900 0.056 0.000 1.005 124 G CA 0.141 45.267 45.100 0.042 0.000 0.713 124 G HN 0.256 nan 8.290 nan 0.000 0.515 125 I N 0.481 121.094 120.570 0.073 0.000 2.354 125 I HA 0.286 4.455 4.170 -0.002 0.000 0.292 125 I C 0.703 176.901 176.117 0.135 0.000 0.989 125 I CA -0.643 60.719 61.300 0.105 0.000 1.188 125 I CB 1.757 39.826 38.000 0.115 0.000 1.342 125 I HN 0.165 nan 8.210 nan 0.000 0.457 126 Q N 8.530 128.416 119.800 0.143 0.000 2.296 126 Q HA 0.237 4.576 4.340 -0.002 0.000 0.263 126 Q C -2.285 173.840 176.000 0.208 0.000 1.026 126 Q CA -1.621 54.270 55.803 0.147 0.000 0.912 126 Q CB 0.891 29.700 28.738 0.119 0.000 1.198 126 Q HN 0.287 nan 8.270 nan 0.000 0.407 127 P HA 0.086 nan 4.420 nan 0.000 0.281 127 P C -1.091 176.236 177.300 0.045 0.000 1.252 127 P CA -0.198 63.072 63.100 0.283 0.000 0.778 127 P CB 1.200 33.095 31.700 0.324 0.000 0.895 128 V N 3.353 123.205 119.914 -0.104 0.000 2.376 128 V HA 0.553 4.672 4.120 -0.002 0.000 0.287 128 V C 0.294 175.899 176.094 -0.815 0.000 1.015 128 V CA -0.770 61.318 62.300 -0.352 0.000 0.834 128 V CB 1.365 33.038 31.823 -0.249 0.000 1.001 128 V HN 0.701 nan 8.190 nan 0.000 0.428 129 A N 3.382 125.622 122.820 -0.966 0.000 2.304 129 A HA 0.796 5.115 4.320 -0.002 0.000 0.323 129 A C 0.141 177.343 177.584 -0.636 0.000 1.195 129 A CA -0.413 50.913 52.037 -1.185 0.000 0.826 129 A CB 0.926 19.137 19.000 -1.314 0.000 1.184 129 A HN 0.665 nan 8.150 nan 0.000 0.496 130 T N 3.616 117.899 114.554 -0.452 0.000 2.749 130 T HA 0.350 4.699 4.350 -0.002 0.000 0.287 130 T C 1.386 176.097 174.700 0.019 0.000 0.970 130 T CA -0.265 61.756 62.100 -0.131 0.000 0.980 130 T CB 0.792 69.627 68.868 -0.055 0.000 0.924 130 T HN 0.494 nan 8.240 nan 0.000 0.456 131 L N 2.224 123.552 121.223 0.175 0.000 2.056 131 L HA 0.091 4.430 4.340 -0.002 0.000 0.207 131 L C 0.366 177.616 176.870 0.634 0.000 1.078 131 L CA 1.144 56.175 54.840 0.318 0.000 0.749 131 L CB -0.003 42.206 42.059 0.251 0.000 0.901 131 L HN 0.622 nan 8.230 nan 0.000 0.433 132 Y N -0.999 119.557 120.300 0.426 0.000 2.327 132 Y HA 0.273 4.822 4.550 -0.002 0.000 0.325 132 Y C -0.331 175.742 175.900 0.290 0.000 0.999 132 Y CA -0.827 57.532 58.100 0.432 0.000 1.195 132 Y CB 0.747 39.411 38.460 0.342 0.000 1.132 132 Y HN -0.008 nan 8.280 nan 0.000 0.455 133 H N 6.602 125.516 119.070 -0.261 0.000 2.500 133 H HA 0.188 4.743 4.556 -0.002 0.000 0.243 133 H C -0.739 174.275 175.328 -0.523 0.000 1.318 133 H CA -0.247 55.543 56.048 -0.431 0.000 1.077 133 H CB 0.041 29.646 29.762 -0.262 0.000 1.748 133 H HN 0.892 nan 8.280 nan 0.000 0.556 134 W N -0.188 120.535 121.300 -0.961 0.000 1.277 134 W HA -0.242 4.417 4.660 -0.002 0.000 0.236 134 W C -0.154 176.316 176.519 -0.082 0.000 0.973 134 W CA 0.764 57.766 57.345 -0.571 0.000 0.390 134 W CB -2.092 27.137 29.460 -0.385 0.000 1.977 134 W HN 0.580 nan 8.180 nan 0.000 1.223 135 D N 1.469 121.974 120.400 0.174 0.000 2.713 135 D HA 0.360 4.999 4.640 -0.002 0.000 0.229 135 D C 0.336 176.859 176.300 0.372 0.000 1.136 135 D CA -0.216 53.976 54.000 0.320 0.000 1.010 135 D CB -0.464 40.509 40.800 0.289 0.000 1.084 135 D HN 0.130 nan 8.370 nan 0.000 0.495 136 L N 1.154 122.655 121.223 0.464 0.000 2.455 136 L HA 0.257 4.596 4.340 -0.002 0.000 0.272 136 L C -2.403 174.407 176.870 -0.099 0.000 1.174 136 L CA -1.342 53.660 54.840 0.270 0.000 0.869 136 L CB 0.380 42.592 42.059 0.255 0.000 1.130 136 L HN -0.037 nan 8.230 nan 0.000 0.474 137 P HA -0.005 nan 4.420 nan 0.000 0.264 137 P C -0.216 176.916 177.300 -0.279 0.000 1.193 137 P CA 0.088 62.965 63.100 -0.373 0.000 0.763 137 P CB 0.712 32.042 31.700 -0.615 0.000 0.810 138 Q N 3.422 123.115 119.800 -0.178 0.000 2.152 138 Q HA -0.261 4.078 4.340 -0.002 0.000 0.206 138 Q C 1.264 177.166 176.000 -0.164 0.000 0.985 138 Q CA 2.075 57.789 55.803 -0.148 0.000 0.863 138 Q CB -0.562 28.114 28.738 -0.103 0.000 0.904 138 Q HN 0.380 nan 8.270 nan 0.000 0.422 139 E N -0.237 119.858 120.200 -0.174 0.000 2.160 139 E HA -0.141 4.208 4.350 -0.002 0.000 0.195 139 E C 1.777 178.261 176.600 -0.194 0.000 0.991 139 E CA 1.187 57.491 56.400 -0.161 0.000 0.810 139 E CB -0.209 29.404 29.700 -0.145 0.000 0.742 139 E HN 0.407 nan 8.360 nan 0.000 0.466 140 L N 0.196 121.254 121.223 -0.276 0.000 2.156 140 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 140 L C 2.343 179.054 176.870 -0.266 0.000 1.095 140 L CA 1.015 55.666 54.840 -0.316 0.000 0.770 140 L CB -0.210 41.554 42.059 -0.491 0.000 0.914 140 L HN 0.114 nan 8.230 nan 0.000 0.439 141 E N 0.905 120.972 120.200 -0.221 0.000 2.107 141 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 141 E C 1.724 178.255 176.600 -0.115 0.000 0.982 141 E CA 1.313 57.625 56.400 -0.147 0.000 0.809 141 E CB -0.115 29.513 29.700 -0.119 0.000 0.756 141 E HN 0.417 nan 8.360 nan 0.000 0.459 142 N N -0.255 118.374 118.700 -0.119 0.000 2.205 142 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 142 N C 1.266 176.721 175.510 -0.092 0.000 1.015 142 N CA 0.877 53.871 53.050 -0.094 0.000 0.862 142 N CB -0.130 38.303 38.487 -0.090 0.000 0.986 142 N HN 0.225 nan 8.380 nan 0.000 0.429 143 A N -0.213 122.539 122.820 -0.115 0.000 2.251 143 A HA 0.395 4.714 4.320 -0.002 0.000 0.209 143 A C 1.507 179.023 177.584 -0.114 0.000 1.187 143 A CA 0.804 52.775 52.037 -0.110 0.000 0.823 143 A CB 0.056 18.981 19.000 -0.124 0.000 0.846 143 A HN 0.389 nan 8.150 nan 0.000 0.486 144 G N -2.845 105.887 108.800 -0.113 0.000 2.624 144 G HA2 0.341 4.300 3.960 -0.002 0.000 0.190 144 G HA3 0.341 4.300 3.960 -0.002 0.000 0.190 144 G C 1.319 176.148 174.900 -0.117 0.000 1.008 144 G CA 0.545 45.581 45.100 -0.107 0.000 0.731 144 G HN 2.138 nan 8.290 nan 0.000 0.478 145 G N -0.699 108.002 108.800 -0.166 0.000 2.645 145 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.246 145 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.246 145 G C 0.736 175.451 174.900 -0.308 0.000 1.322 145 G CA 0.609 45.598 45.100 -0.185 0.000 0.898 145 G HN 0.964 nan 8.290 nan 0.000 0.573 146 W N 0.396 121.561 121.300 -0.225 0.000 2.364 146 W HA 0.097 4.757 4.660 -0.001 0.000 0.281 146 W C -0.241 176.103 176.519 -0.292 0.000 1.219 146 W CA 1.712 58.877 57.345 -0.301 0.000 1.220 146 W CB -0.805 28.449 29.460 -0.343 0.000 1.127 146 W HN 0.440 nan 8.180 nan 0.000 0.556 147 P HA -0.126 nan 4.420 nan 0.000 0.230 147 P C 0.027 177.330 177.300 0.004 0.000 1.158 147 P CA 1.331 64.282 63.100 -0.247 0.000 0.769 147 P CB 0.045 31.508 31.700 -0.396 0.000 0.807 148 E N -0.395 119.761 120.200 -0.073 0.000 2.174 148 E HA 0.138 4.487 4.350 -0.002 0.000 0.282 148 E C 1.208 177.569 176.600 -0.398 0.000 0.992 148 E CA -0.525 55.785 56.400 -0.150 0.000 0.803 148 E CB 0.379 29.979 29.700 -0.167 0.000 1.090 148 E HN -0.195 nan 8.360 nan 0.000 0.396 149 R N 3.747 123.904 120.500 -0.572 0.000 2.103 149 R HA -0.243 4.096 4.340 -0.002 0.000 0.242 149 R C 1.565 177.627 176.300 -0.397 0.000 1.142 149 R CA 1.789 57.392 56.100 -0.830 0.000 0.960 149 R CB -0.386 29.718 30.300 -0.327 0.000 0.858 149 R HN 0.665 nan 8.270 nan 0.000 0.439 150 A N -0.027 122.649 122.820 -0.240 0.000 1.986 150 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 150 A C 2.084 179.576 177.584 -0.154 0.000 1.171 150 A CA 2.140 54.087 52.037 -0.150 0.000 0.640 150 A CB -0.836 18.093 19.000 -0.119 0.000 0.811 150 A HN 0.495 nan 8.150 nan 0.000 0.451 151 T N 0.243 114.643 114.554 -0.256 0.000 2.759 151 T HA -0.057 4.292 4.350 -0.002 0.000 0.269 151 T C 2.167 176.762 174.700 -0.176 0.000 1.042 151 T CA 1.546 63.436 62.100 -0.349 0.000 1.140 151 T CB -0.407 68.038 68.868 -0.705 0.000 0.864 151 T HN 0.643 nan 8.240 nan 0.000 0.455 152 A N 1.857 124.646 122.820 -0.052 0.000 1.930 152 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 152 A C 2.282 179.977 177.584 0.186 0.000 1.175 152 A CA 1.249 53.402 52.037 0.193 0.000 0.627 152 A CB -0.332 18.771 19.000 0.173 0.000 0.815 152 A HN 0.544 nan 8.150 nan 0.000 0.443 153 E N -0.157 120.089 120.200 0.075 0.000 2.107 153 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 153 E C 2.174 178.832 176.600 0.098 0.000 0.982 153 E CA 0.951 57.390 56.400 0.065 0.000 0.809 153 E CB -0.262 29.450 29.700 0.021 0.000 0.756 153 E HN 0.577 nan 8.360 nan 0.000 0.459 154 R N 0.152 120.732 120.500 0.133 0.000 2.096 154 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 154 R C 2.196 178.722 176.300 0.376 0.000 1.127 154 R CA 1.106 57.351 56.100 0.241 0.000 0.968 154 R CB -0.336 30.098 30.300 0.223 0.000 0.861 154 R HN 0.119 nan 8.270 nan 0.000 0.440 155 F N 1.176 121.250 119.950 0.206 0.000 2.186 155 F HA -0.076 4.450 4.527 -0.002 0.000 0.299 155 F C 2.101 177.866 175.800 -0.059 0.000 1.090 155 F CA 1.138 59.139 58.000 0.003 0.000 1.307 155 F CB -0.407 38.688 39.000 0.159 0.000 1.019 155 F HN -0.027 nan 8.300 nan 0.000 0.489 156 A N -0.211 122.540 122.820 -0.116 0.000 1.969 156 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 156 A C 2.247 179.684 177.584 -0.246 0.000 1.169 156 A CA 1.661 53.547 52.037 -0.253 0.000 0.635 156 A CB -0.926 18.019 19.000 -0.092 0.000 0.810 156 A HN 0.573 nan 8.150 nan 0.000 0.445 157 E N -1.481 118.654 120.200 -0.108 0.000 2.072 157 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 157 E C 1.835 178.382 176.600 -0.088 0.000 0.985 157 E CA 1.323 57.685 56.400 -0.063 0.000 0.801 157 E CB -0.346 29.376 29.700 0.036 0.000 0.750 157 E HN 0.696 nan 8.360 nan 0.000 0.452 158 Y N 0.957 121.087 120.300 -0.284 0.000 2.181 158 Y HA -0.116 4.433 4.550 -0.002 0.000 0.288 158 Y C 1.963 177.588 175.900 -0.458 0.000 1.146 158 Y CA 1.487 59.339 58.100 -0.414 0.000 1.164 158 Y CB -0.814 37.079 38.460 -0.946 0.000 0.982 158 Y HN 0.107 nan 8.280 nan 0.000 0.515 159 A N 0.953 123.261 122.820 -0.853 0.000 1.908 159 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 159 A C 2.506 179.737 177.584 -0.589 0.000 1.181 159 A CA 2.205 53.717 52.037 -0.875 0.000 0.627 159 A CB -1.533 16.965 19.000 -0.838 0.000 0.818 159 A HN 0.651 nan 8.150 nan 0.000 0.445 160 A N -0.126 122.446 122.820 -0.414 0.000 1.902 160 A HA -0.076 4.243 4.320 -0.002 0.000 0.217 160 A C 2.133 179.578 177.584 -0.232 0.000 1.181 160 A CA 1.489 53.348 52.037 -0.296 0.000 0.623 160 A CB -0.604 18.276 19.000 -0.200 0.000 0.818 160 A HN 0.495 nan 8.150 nan 0.000 0.443 161 I N -0.256 120.209 120.570 -0.175 0.000 2.163 161 I HA -0.322 3.847 4.170 -0.002 0.000 0.243 161 I C 2.994 179.066 176.117 -0.076 0.000 1.085 161 I CA 1.181 62.440 61.300 -0.070 0.000 1.347 161 I CB -0.335 37.687 38.000 0.038 0.000 1.044 161 I HN 0.380 nan 8.210 nan 0.000 0.408 162 A N 0.587 123.299 122.820 -0.179 0.000 1.902 162 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 162 A C 2.528 180.090 177.584 -0.037 0.000 1.181 162 A CA 1.863 53.857 52.037 -0.071 0.000 0.623 162 A CB -0.854 18.038 19.000 -0.179 0.000 0.818 162 A HN 0.442 nan 8.150 nan 0.000 0.443 163 A N -0.082 122.520 122.820 -0.363 0.000 1.902 163 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 163 A C 1.776 179.252 177.584 -0.182 0.000 1.181 163 A CA 1.887 53.630 52.037 -0.490 0.000 0.623 163 A CB -0.610 17.992 19.000 -0.663 0.000 0.818 163 A HN 0.441 nan 8.150 nan 0.000 0.443 164 D N -0.020 120.298 120.400 -0.137 0.000 2.149 164 D HA -0.060 4.579 4.640 -0.002 0.000 0.198 164 D C 2.130 178.432 176.300 0.003 0.000 0.990 164 D CA 1.607 55.570 54.000 -0.063 0.000 0.839 164 D CB -0.262 40.506 40.800 -0.052 0.000 0.948 164 D HN 0.443 nan 8.370 nan 0.000 0.460 165 A N -0.309 122.535 122.820 0.040 0.000 1.935 165 A HA 0.087 4.406 4.320 -0.002 0.000 0.214 165 A C 2.026 179.687 177.584 0.128 0.000 1.178 165 A CA 0.533 52.623 52.037 0.087 0.000 0.640 165 A CB -0.124 18.944 19.000 0.112 0.000 0.825 165 A HN 0.219 nan 8.150 nan 0.000 0.447 166 L N -1.238 120.105 121.223 0.200 0.000 2.766 166 L HA 0.235 4.574 4.340 -0.002 0.000 0.242 166 L C 2.208 179.281 176.870 0.338 0.000 1.136 166 L CA 0.351 55.349 54.840 0.262 0.000 0.933 166 L CB 0.085 42.327 42.059 0.305 0.000 1.241 166 L HN 0.379 nan 8.230 nan 0.000 0.522 167 G N 0.059 109.018 108.800 0.264 0.000 2.479 167 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.220 167 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.220 167 G C 0.996 176.000 174.900 0.173 0.000 1.115 167 G CA 0.950 46.180 45.100 0.216 0.000 0.757 167 G HN 0.318 nan 8.290 nan 0.000 0.560 168 D N -0.683 119.794 120.400 0.128 0.000 2.347 168 D HA 0.041 4.680 4.640 -0.002 0.000 0.213 168 D C 2.593 178.954 176.300 0.102 0.000 0.985 168 D CA 0.446 54.503 54.000 0.095 0.000 0.879 168 D CB 0.185 41.025 40.800 0.066 0.000 0.919 168 D HN 0.417 nan 8.370 nan 0.000 0.526 169 R N -0.831 119.745 120.500 0.127 0.000 2.342 169 R HA 0.171 4.510 4.340 -0.002 0.000 0.204 169 R C -0.143 176.222 176.300 0.109 0.000 0.882 169 R CA 0.104 56.266 56.100 0.104 0.000 1.041 169 R CB 0.377 30.727 30.300 0.084 0.000 1.188 169 R HN -0.055 nan 8.270 nan 0.000 0.598 170 V N 3.084 123.081 119.914 0.139 0.000 2.350 170 V HA 0.299 4.418 4.120 -0.002 0.000 0.276 170 V C 0.535 176.750 176.094 0.201 0.000 1.028 170 V CA -0.386 61.936 62.300 0.038 0.000 0.860 170 V CB 1.711 33.363 31.823 -0.285 0.000 0.990 170 V HN 0.215 nan 8.190 nan 0.000 0.453 171 K N 1.891 122.367 120.400 0.126 0.000 2.358 171 K HA 0.207 4.526 4.320 -0.002 0.000 0.197 171 K C 0.091 176.830 176.600 0.232 0.000 1.025 171 K CA 0.192 56.606 56.287 0.212 0.000 1.104 171 K CB 0.754 33.338 32.500 0.140 0.000 0.855 171 K HN 0.646 nan 8.250 nan 0.000 0.531 172 T N 0.684 115.287 114.554 0.080 0.000 2.847 172 T HA 0.338 4.687 4.350 -0.002 0.000 0.291 172 T C -1.359 173.285 174.700 -0.094 0.000 0.998 172 T CA -0.590 61.577 62.100 0.112 0.000 0.967 172 T CB 0.725 69.649 68.868 0.094 0.000 0.954 172 T HN 0.061 nan 8.240 nan 0.000 0.441 173 W N 1.599 122.873 121.300 -0.044 0.000 2.736 173 W HA 0.591 5.250 4.660 -0.001 0.000 0.335 173 W C -0.049 176.392 176.519 -0.131 0.000 1.059 173 W CA -0.596 56.683 57.345 -0.111 0.000 1.226 173 W CB 1.704 31.087 29.460 -0.127 0.000 1.416 173 W HN 0.373 nan 8.180 nan 0.000 0.505 174 T N 0.970 115.568 114.554 0.073 0.000 2.824 174 T HA 0.234 4.583 4.350 -0.002 0.000 0.282 174 T C 1.068 175.841 174.700 0.122 0.000 0.993 174 T CA -0.415 61.698 62.100 0.022 0.000 0.967 174 T CB 1.625 70.460 68.868 -0.055 0.000 0.960 174 T HN 0.532 nan 8.240 nan 0.000 0.441 175 T N 2.019 116.676 114.554 0.171 0.000 2.643 175 T HA 0.205 4.554 4.350 -0.002 0.000 0.256 175 T C 0.665 175.581 174.700 0.360 0.000 1.061 175 T CA 0.506 62.803 62.100 0.329 0.000 1.163 175 T CB -0.317 68.807 68.868 0.427 0.000 0.865 175 T HN 0.403 nan 8.240 nan 0.000 0.407 176 L N 1.181 122.516 121.223 0.186 0.000 2.341 176 L HA 0.625 4.964 4.340 -0.002 0.000 0.267 176 L C -0.785 176.068 176.870 -0.027 0.000 1.009 176 L CA -1.183 53.711 54.840 0.090 0.000 0.819 176 L CB 1.790 43.812 42.059 -0.062 0.000 1.323 176 L HN 0.211 nan 8.230 nan 0.000 0.425 177 N N 0.661 119.316 118.700 -0.075 0.000 2.407 177 N HA 0.212 4.951 4.740 -0.002 0.000 0.277 177 N C -1.041 174.409 175.510 -0.100 0.000 0.995 177 N CA -0.341 52.560 53.050 -0.247 0.000 0.903 177 N CB 0.871 38.926 38.487 -0.720 0.000 1.218 177 N HN 0.601 nan 8.380 nan 0.000 0.487 178 E N 2.046 122.205 120.200 -0.067 0.000 2.222 178 E HA -0.165 4.185 4.350 -0.002 0.000 0.189 178 E C -1.780 174.825 176.600 0.009 0.000 1.415 178 E CA 0.118 56.554 56.400 0.060 0.000 0.689 178 E CB -0.571 29.285 29.700 0.260 0.000 1.107 178 E HN 0.675 nan 8.360 nan 0.000 0.350 179 P HA -0.201 nan 4.420 nan 0.000 0.222 179 P C 1.262 178.351 177.300 -0.352 0.000 1.147 179 P CA 1.032 63.823 63.100 -0.515 0.000 0.790 179 P CB -0.043 31.090 31.700 -0.945 0.000 0.780 180 W N 0.883 122.014 121.300 -0.281 0.000 2.358 180 W HA -0.204 4.456 4.660 -0.001 0.000 0.303 180 W C 2.216 178.782 176.519 0.078 0.000 1.208 180 W CA 1.578 59.096 57.345 0.289 0.000 1.274 180 W CB -0.880 28.785 29.460 0.341 0.000 1.138 180 W HN -0.044 nan 8.180 nan 0.000 0.515 181 C N -0.316 119.041 119.300 0.095 0.000 2.453 181 C HA -0.169 4.290 4.460 -0.002 0.000 0.277 181 C C 2.882 177.496 174.990 -0.626 0.000 1.262 181 C CA 1.600 60.449 59.018 -0.283 0.000 1.718 181 C CB -1.392 26.170 27.740 -0.296 0.000 2.031 181 C HN 0.348 nan 8.230 nan 0.000 0.480 182 S N 1.078 116.377 115.700 -0.668 0.000 2.370 182 S HA -0.156 4.313 4.470 -0.002 0.000 0.226 182 S C 2.131 176.486 174.600 -0.408 0.000 1.033 182 S CA 1.640 59.482 58.200 -0.597 0.000 1.011 182 S CB -0.476 62.441 63.200 -0.472 0.000 0.852 182 S HN 0.733 nan 8.310 nan 0.000 0.457 183 A N 0.655 123.178 122.820 -0.495 0.000 1.855 183 A HA 0.156 4.475 4.320 -0.002 0.000 0.213 183 A C 1.843 178.954 177.584 -0.788 0.000 1.195 183 A CA 1.009 52.679 52.037 -0.612 0.000 0.610 183 A CB -0.756 17.710 19.000 -0.891 0.000 0.837 183 A HN 0.486 nan 8.150 nan 0.000 0.444 184 F N -0.278 119.253 119.950 -0.697 0.000 2.335 184 F HA 0.156 4.683 4.527 -0.001 0.000 0.296 184 F C 1.959 177.297 175.800 -0.770 0.000 1.091 184 F CA 0.581 58.065 58.000 -0.860 0.000 1.399 184 F CB -0.097 38.015 39.000 -1.480 0.000 1.067 184 F HN 0.055 nan 8.300 nan 0.000 0.520 185 L N -0.802 120.016 121.223 -0.675 0.000 2.249 185 L HA 0.126 4.465 4.340 -0.002 0.000 0.207 185 L C 2.598 179.177 176.870 -0.486 0.000 1.090 185 L CA 0.950 55.443 54.840 -0.578 0.000 0.802 185 L CB -0.972 40.613 42.059 -0.790 0.000 0.947 185 L HN 0.211 nan 8.230 nan 0.000 0.453 186 G N -0.932 107.555 108.800 -0.522 0.000 2.408 186 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.215 186 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.215 186 G C 1.036 175.456 174.900 -0.801 0.000 1.156 186 G CA 0.503 45.206 45.100 -0.661 0.000 0.793 186 G HN 0.343 nan 8.290 nan 0.000 0.535 187 Y N -0.600 119.492 120.300 -0.348 0.000 2.471 187 Y HA 0.329 4.878 4.550 -0.002 0.000 0.249 187 Y C 2.356 178.111 175.900 -0.241 0.000 1.116 187 Y CA -0.104 57.831 58.100 -0.275 0.000 1.240 187 Y CB 0.753 39.042 38.460 -0.285 0.000 1.251 187 Y HN 0.167 nan 8.280 nan 0.000 0.527 188 G N -0.118 108.594 108.800 -0.148 0.000 2.641 188 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.211 188 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.211 188 G C 1.584 176.437 174.900 -0.079 0.000 1.190 188 G CA 0.777 45.817 45.100 -0.101 0.000 0.842 188 G HN 0.289 nan 8.290 nan 0.000 0.585 189 S N -0.590 115.028 115.700 -0.137 0.000 2.517 189 S HA 0.357 4.826 4.470 -0.002 0.000 0.214 189 S C 1.863 176.406 174.600 -0.095 0.000 0.991 189 S CA 1.101 59.251 58.200 -0.082 0.000 0.906 189 S CB 0.236 63.371 63.200 -0.108 0.000 0.789 189 S HN 1.629 nan 8.310 nan 0.000 0.513 190 G N 1.410 110.112 108.800 -0.163 0.000 2.168 190 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.257 190 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.257 190 G C 0.742 175.591 174.900 -0.085 0.000 0.997 190 G CA 0.618 45.620 45.100 -0.164 0.000 0.708 190 G HN 1.466 nan 8.290 nan 0.000 0.520 191 V N -3.278 116.580 119.914 -0.093 0.000 3.573 191 V HA 0.370 4.489 4.120 -0.002 0.000 0.270 191 V C 0.881 177.076 176.094 0.168 0.000 1.221 191 V CA 1.009 63.340 62.300 0.051 0.000 1.163 191 V CB -0.522 31.301 31.823 -0.000 0.000 0.847 191 V HN 0.573 nan 8.190 nan 0.000 0.468 192 H N -0.227 118.633 119.070 -0.350 0.000 2.797 192 H HA 0.758 5.313 4.556 -0.002 0.000 0.372 192 H C 0.188 174.615 175.328 -1.502 0.000 1.168 192 H CA -0.727 54.921 56.048 -0.667 0.000 1.163 192 H CB 2.086 31.579 29.762 -0.448 0.000 1.778 192 H HN 0.420 nan 8.280 nan 0.000 0.551 193 A N 2.314 123.799 122.820 -2.224 0.000 2.520 193 A HA 0.051 4.370 4.320 -0.002 0.000 0.235 193 A C -1.614 175.311 177.584 -1.100 0.000 1.065 193 A CA -0.863 49.985 52.037 -1.981 0.000 0.764 193 A CB -0.096 17.655 19.000 -2.083 0.000 1.002 193 A HN 0.595 nan 8.150 nan 0.000 0.502 194 P HA 0.093 nan 4.420 nan 0.000 0.249 194 P C 0.787 177.788 177.300 -0.500 0.000 1.229 194 P CA 1.061 63.760 63.100 -0.670 0.000 0.788 194 P CB 0.182 31.601 31.700 -0.467 0.000 1.072 195 G N 0.332 108.774 108.800 -0.598 0.000 2.132 195 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.228 195 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.228 195 G C 0.044 174.834 174.900 -0.183 0.000 1.000 195 G CA -0.462 44.510 45.100 -0.213 0.000 0.693 195 G HN 0.343 nan 8.290 nan 0.000 0.515 196 R N -0.008 120.321 120.500 -0.286 0.000 2.528 196 R HA 0.662 5.001 4.340 -0.002 0.000 0.271 196 R C 0.379 176.623 176.300 -0.092 0.000 1.056 196 R CA 0.372 56.387 56.100 -0.142 0.000 1.117 196 R CB 0.857 31.116 30.300 -0.069 0.000 1.085 196 R HN 0.398 nan 8.270 nan 0.000 0.530 197 T N -1.376 113.167 114.554 -0.018 0.000 3.133 197 T HA 0.269 4.619 4.350 -0.002 0.000 0.368 197 T C -1.132 173.594 174.700 0.045 0.000 1.190 197 T CA -0.891 61.230 62.100 0.035 0.000 1.282 197 T CB 0.503 69.450 68.868 0.131 0.000 1.042 197 T HN 0.481 nan 8.240 nan 0.000 0.536 198 D N 3.758 124.158 120.400 0.000 0.000 2.764 198 D HA 0.262 4.901 4.640 -0.002 0.000 0.227 198 D C -2.050 174.211 176.300 -0.064 0.000 1.347 198 D CA -1.905 52.075 54.000 -0.033 0.000 0.953 198 D CB 3.094 43.868 40.800 -0.043 0.000 1.476 198 D HN 0.169 nan 8.370 nan 0.000 0.585 199 P HA -0.138 nan 4.420 nan 0.000 0.215 199 P C 1.559 178.787 177.300 -0.120 0.000 1.153 199 P CA 0.666 63.731 63.100 -0.059 0.000 0.853 199 P CB 0.618 32.293 31.700 -0.041 0.000 0.788 200 V N 0.678 120.500 119.914 -0.153 0.000 2.453 200 V HA -0.165 3.954 4.120 -0.002 0.000 0.247 200 V C 2.903 178.789 176.094 -0.345 0.000 1.048 200 V CA 1.953 64.111 62.300 -0.237 0.000 1.049 200 V CB -1.674 30.037 31.823 -0.187 0.000 0.672 200 V HN 0.102 nan 8.190 nan 0.000 0.457 201 A N 0.188 122.846 122.820 -0.270 0.000 1.933 201 A HA -0.123 4.197 4.320 -0.002 0.000 0.218 201 A C 2.426 179.757 177.584 -0.421 0.000 1.175 201 A CA 2.061 53.903 52.037 -0.325 0.000 0.628 201 A CB -0.715 18.181 19.000 -0.173 0.000 0.814 201 A HN 0.556 nan 8.150 nan 0.000 0.444 202 A N -0.263 122.363 122.820 -0.324 0.000 1.902 202 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 202 A C 2.153 179.375 177.584 -0.603 0.000 1.181 202 A CA 1.476 53.242 52.037 -0.452 0.000 0.623 202 A CB -0.563 18.252 19.000 -0.307 0.000 0.818 202 A HN 0.475 nan 8.150 nan 0.000 0.443 203 L N -1.237 119.729 121.223 -0.429 0.000 2.093 203 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 203 L C 2.835 179.363 176.870 -0.571 0.000 1.085 203 L CA 1.197 55.795 54.840 -0.403 0.000 0.755 203 L CB -0.468 41.309 42.059 -0.470 0.000 0.904 203 L HN 0.342 nan 8.230 nan 0.000 0.435 204 R N 0.095 120.059 120.500 -0.894 0.000 2.081 204 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 204 R C 2.478 178.356 176.300 -0.703 0.000 1.131 204 R CA 1.302 56.676 56.100 -1.210 0.000 0.960 204 R CB -0.498 29.125 30.300 -1.128 0.000 0.856 204 R HN 0.337 nan 8.270 nan 0.000 0.436 205 A N 1.389 123.872 122.820 -0.562 0.000 1.902 205 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 205 A C 2.397 179.812 177.584 -0.280 0.000 1.181 205 A CA 1.714 53.510 52.037 -0.403 0.000 0.623 205 A CB -0.687 17.934 19.000 -0.631 0.000 0.818 205 A HN 0.398 nan 8.150 nan 0.000 0.443 206 A N -0.874 121.755 122.820 -0.318 0.000 1.908 206 A HA -0.211 4.108 4.320 -0.002 0.000 0.218 206 A C 2.057 179.740 177.584 0.165 0.000 1.181 206 A CA 2.248 54.251 52.037 -0.058 0.000 0.627 206 A CB -0.898 18.008 19.000 -0.156 0.000 0.818 206 A HN 0.779 nan 8.150 nan 0.000 0.445 207 H N -0.801 118.310 119.070 0.068 0.000 2.353 207 H HA -0.126 4.429 4.556 -0.002 0.000 0.300 207 H C 1.804 177.258 175.328 0.209 0.000 1.090 207 H CA 2.223 58.425 56.048 0.256 0.000 1.327 207 H CB -0.482 29.470 29.762 0.317 0.000 1.383 207 H HN 0.744 nan 8.280 nan 0.000 0.508 208 H N -0.850 118.234 119.070 0.025 0.000 2.495 208 H HA 0.006 4.561 4.556 -0.002 0.000 0.287 208 H C 2.138 177.522 175.328 0.093 0.000 1.033 208 H CA 0.659 56.731 56.048 0.040 0.000 1.307 208 H CB 0.305 30.167 29.762 0.166 0.000 1.401 208 H HN 0.285 nan 8.280 nan 0.000 0.555 209 L N 0.229 121.470 121.223 0.030 0.000 2.131 209 L HA -0.141 4.198 4.340 -0.002 0.000 0.206 209 L C 2.081 178.953 176.870 0.005 0.000 1.087 209 L CA 0.549 55.236 54.840 -0.255 0.000 0.767 209 L CB -0.153 41.636 42.059 -0.450 0.000 0.917 209 L HN 0.335 nan 8.230 nan 0.000 0.441 210 N N 0.129 118.903 118.700 0.124 0.000 2.120 210 N HA -0.190 4.549 4.740 -0.002 0.000 0.188 210 N C 1.799 177.397 175.510 0.147 0.000 1.024 210 N CA 1.257 54.410 53.050 0.170 0.000 0.852 210 N CB -0.289 38.308 38.487 0.183 0.000 1.003 210 N HN 0.152 nan 8.380 nan 0.000 0.424 211 L N 1.107 122.357 121.223 0.044 0.000 2.017 211 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 211 L C 2.143 179.110 176.870 0.161 0.000 1.073 211 L CA 1.895 56.776 54.840 0.069 0.000 0.745 211 L CB -1.207 40.863 42.059 0.018 0.000 0.894 211 L HN 0.134 nan 8.230 nan 0.000 0.432 212 G N -1.751 107.196 108.800 0.244 0.000 2.440 212 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.218 212 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.218 212 G C 1.546 176.700 174.900 0.425 0.000 1.154 212 G CA 1.152 46.494 45.100 0.404 0.000 0.767 212 G HN 0.674 nan 8.290 nan 0.000 0.552 213 H N 0.697 119.898 119.070 0.219 0.000 2.290 213 H HA -0.019 4.537 4.556 -0.001 0.000 0.298 213 H C 2.659 178.058 175.328 0.119 0.000 1.087 213 H CA 2.399 58.559 56.048 0.185 0.000 1.291 213 H CB -0.744 29.057 29.762 0.065 0.000 1.369 213 H HN 0.202 nan 8.280 nan 0.000 0.492 214 G N 0.627 109.344 108.800 -0.138 0.000 2.418 214 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.217 214 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.217 214 G C 1.827 176.641 174.900 -0.145 0.000 1.158 214 G CA 0.938 45.922 45.100 -0.194 0.000 0.771 214 G HN 0.440 nan 8.290 nan 0.000 0.545 215 L N 0.634 121.830 121.223 -0.044 0.000 2.083 215 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 215 L C 3.395 180.186 176.870 -0.131 0.000 1.083 215 L CA 0.997 55.806 54.840 -0.052 0.000 0.752 215 L CB -0.398 41.668 42.059 0.013 0.000 0.899 215 L HN 0.321 nan 8.230 nan 0.000 0.433 216 A N -0.313 122.419 122.820 -0.148 0.000 1.898 216 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 216 A C 2.327 179.736 177.584 -0.293 0.000 1.181 216 A CA 1.556 53.421 52.037 -0.287 0.000 0.620 216 A CB -0.768 18.052 19.000 -0.300 0.000 0.819 216 A HN 0.173 nan 8.150 nan 0.000 0.442 217 V N 0.001 119.737 119.914 -0.297 0.000 2.343 217 V HA -0.327 3.792 4.120 -0.002 0.000 0.247 217 V C 2.654 178.609 176.094 -0.232 0.000 1.051 217 V CA 2.251 64.382 62.300 -0.282 0.000 1.036 217 V CB -0.893 30.734 31.823 -0.326 0.000 0.654 217 V HN 0.622 nan 8.190 nan 0.000 0.451 218 Q N -0.481 119.198 119.800 -0.201 0.000 2.061 218 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 218 Q C 2.440 178.333 176.000 -0.178 0.000 0.984 218 Q CA 1.972 57.679 55.803 -0.160 0.000 0.846 218 Q CB -0.370 28.294 28.738 -0.123 0.000 0.902 218 Q HN 0.687 nan 8.270 nan 0.000 0.421 219 A N 0.598 123.292 122.820 -0.210 0.000 1.902 219 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 219 A C 2.039 179.451 177.584 -0.288 0.000 1.181 219 A CA 1.098 52.994 52.037 -0.235 0.000 0.623 219 A CB -0.655 18.183 19.000 -0.270 0.000 0.818 219 A HN 0.306 nan 8.150 nan 0.000 0.443 220 L N -1.104 119.912 121.223 -0.345 0.000 2.027 220 L HA -0.171 4.168 4.340 -0.002 0.000 0.206 220 L C 2.831 179.508 176.870 -0.322 0.000 1.074 220 L CA 1.038 55.618 54.840 -0.432 0.000 0.745 220 L CB -0.511 41.256 42.059 -0.486 0.000 0.898 220 L HN 0.255 nan 8.230 nan 0.000 0.433 221 R N 0.053 120.411 120.500 -0.237 0.000 2.105 221 R HA -0.192 4.147 4.340 -0.002 0.000 0.239 221 R C 1.761 177.970 176.300 -0.152 0.000 1.135 221 R CA 1.585 57.582 56.100 -0.171 0.000 0.967 221 R CB -0.846 29.372 30.300 -0.136 0.000 0.861 221 R HN 0.380 nan 8.270 nan 0.000 0.442 222 D N 0.021 120.326 120.400 -0.158 0.000 2.183 222 D HA -0.051 4.588 4.640 -0.002 0.000 0.203 222 D C 1.511 177.730 176.300 -0.136 0.000 0.969 222 D CA 0.854 54.776 54.000 -0.130 0.000 0.842 222 D CB 0.288 41.014 40.800 -0.123 0.000 0.957 222 D HN 0.130 nan 8.370 nan 0.000 0.484 223 R N -0.785 119.606 120.500 -0.182 0.000 2.335 223 R HA 0.256 4.595 4.340 -0.002 0.000 0.210 223 R C 0.212 176.404 176.300 -0.180 0.000 0.892 223 R CA -0.065 55.929 56.100 -0.177 0.000 1.048 223 R CB 0.860 31.033 30.300 -0.212 0.000 1.067 223 R HN 0.181 nan 8.270 nan 0.000 0.524 224 L N 1.906 123.005 121.223 -0.207 0.000 2.375 224 L HA 0.419 4.758 4.340 -0.002 0.000 0.268 224 L C -2.107 174.710 176.870 -0.089 0.000 1.058 224 L CA -2.299 52.437 54.840 -0.172 0.000 0.803 224 L CB 0.730 42.635 42.059 -0.257 0.000 1.212 224 L HN -0.281 nan 8.230 nan 0.000 0.451 225 P HA 0.024 nan 4.420 nan 0.000 0.268 225 P C 0.094 177.385 177.300 -0.014 0.000 1.208 225 P CA -0.096 62.996 63.100 -0.013 0.000 0.777 225 P CB 0.711 32.422 31.700 0.018 0.000 0.875 226 A N 2.455 125.269 122.820 -0.010 0.000 1.978 226 A HA -0.205 4.114 4.320 -0.002 0.000 0.220 226 A C 1.566 179.154 177.584 0.007 0.000 1.170 226 A CA 2.061 54.093 52.037 -0.009 0.000 0.636 226 A CB -1.068 17.928 19.000 -0.006 0.000 0.810 226 A HN 0.697 nan 8.150 nan 0.000 0.448 227 D N -0.086 120.327 120.400 0.022 0.000 2.340 227 D HA 0.296 4.935 4.640 -0.002 0.000 0.220 227 D C 0.726 177.062 176.300 0.061 0.000 1.039 227 D CA 0.539 54.562 54.000 0.039 0.000 0.866 227 D CB -0.594 40.231 40.800 0.042 0.000 0.913 227 D HN 0.378 nan 8.370 nan 0.000 0.523 228 A N 0.338 123.194 122.820 0.060 0.000 2.445 228 A HA 0.235 4.554 4.320 -0.002 0.000 0.242 228 A C 0.225 177.870 177.584 0.102 0.000 1.075 228 A CA -0.192 51.907 52.037 0.103 0.000 0.777 228 A CB 0.246 19.298 19.000 0.086 0.000 1.013 228 A HN 0.224 nan 8.150 nan 0.000 0.493 229 Q N -0.000 119.899 119.800 0.166 0.000 2.245 229 Q HA 0.501 4.840 4.340 -0.002 0.000 0.256 229 Q C -1.230 174.843 176.000 0.122 0.000 0.942 229 Q CA -0.458 55.440 55.803 0.158 0.000 0.896 229 Q CB 1.880 30.789 28.738 0.284 0.000 1.272 229 Q HN 0.744 nan 8.270 nan 0.000 0.442 230 C N 1.136 120.426 119.300 -0.016 0.000 2.563 230 C HA 0.842 5.301 4.460 -0.002 0.000 0.314 230 C C 0.060 174.879 174.990 -0.285 0.000 1.199 230 C CA -0.326 58.642 59.018 -0.084 0.000 1.564 230 C CB 1.663 29.347 27.740 -0.092 0.000 2.173 230 C HN 0.899 nan 8.230 nan 0.000 0.485 231 S N 0.858 116.374 115.700 -0.306 0.000 2.752 231 S HA 0.859 5.329 4.470 -0.002 0.000 0.284 231 S C -1.832 172.667 174.600 -0.168 0.000 1.189 231 S CA -0.383 57.536 58.200 -0.468 0.000 0.835 231 S CB 1.544 63.996 63.200 -1.246 0.000 1.192 231 S HN 1.026 nan 8.310 nan 0.000 0.506 232 V N 0.998 120.800 119.914 -0.185 0.000 3.049 232 V HA 0.781 4.901 4.120 -0.002 0.000 0.309 232 V C -1.150 174.860 176.094 -0.141 0.000 1.148 232 V CA -0.123 62.099 62.300 -0.129 0.000 0.990 232 V CB 2.211 33.861 31.823 -0.288 0.000 1.039 232 V HN 0.958 nan 8.190 nan 0.000 0.430 233 T N 7.014 121.498 114.554 -0.118 0.000 2.786 233 T HA 0.649 4.998 4.350 -0.002 0.000 0.283 233 T C -0.753 173.886 174.700 -0.102 0.000 0.992 233 T CA -0.172 61.874 62.100 -0.089 0.000 0.954 233 T CB 0.631 69.447 68.868 -0.088 0.000 0.934 233 T HN 0.517 nan 8.240 nan 0.000 0.440 234 L N 4.312 125.499 121.223 -0.059 0.000 2.365 234 L HA 0.540 4.879 4.340 -0.002 0.000 0.273 234 L C 0.168 177.067 176.870 0.048 0.000 1.000 234 L CA -1.287 53.535 54.840 -0.029 0.000 0.819 234 L CB 1.538 43.589 42.059 -0.013 0.000 1.284 234 L HN 0.618 nan 8.230 nan 0.000 0.418 235 N N 3.852 122.606 118.700 0.089 0.000 2.439 235 N HA 0.154 4.893 4.740 -0.002 0.000 0.243 235 N C -0.626 174.985 175.510 0.168 0.000 1.088 235 N CA -0.410 52.701 53.050 0.102 0.000 0.940 235 N CB 1.142 39.677 38.487 0.081 0.000 1.180 235 N HN 0.390 nan 8.380 nan 0.000 0.505 236 I N 3.336 124.011 120.570 0.175 0.000 2.347 236 I HA 0.022 4.191 4.170 -0.002 0.000 0.294 236 I C 0.380 176.656 176.117 0.265 0.000 1.090 236 I CA -0.462 60.978 61.300 0.234 0.000 1.314 236 I CB -0.947 37.173 38.000 0.201 0.000 1.423 236 I HN 0.326 nan 8.210 nan 0.000 0.503 237 H N 4.574 123.698 119.070 0.091 0.000 2.886 237 H HA 0.070 4.625 4.556 -0.001 0.000 0.329 237 H C 0.121 175.549 175.328 0.167 0.000 1.044 237 H CA 0.247 56.348 56.048 0.088 0.000 1.456 237 H CB 0.081 29.836 29.762 -0.013 0.000 1.464 237 H HN 0.372 nan 8.280 nan 0.000 0.573 238 H N 3.722 122.932 119.070 0.234 0.000 2.741 238 H HA 0.328 4.883 4.556 -0.001 0.000 0.282 238 H C -1.056 174.358 175.328 0.143 0.000 1.122 238 H CA -0.682 55.475 56.048 0.182 0.000 1.293 238 H CB -0.336 29.552 29.762 0.210 0.000 1.415 238 H HN 0.332 nan 8.280 nan 0.000 0.472 239 V N 6.826 126.600 119.914 -0.233 0.000 2.461 239 V HA 0.396 4.515 4.120 -0.002 0.000 0.275 239 V C 0.488 176.397 176.094 -0.307 0.000 1.047 239 V CA -0.419 61.756 62.300 -0.209 0.000 0.955 239 V CB 0.780 32.514 31.823 -0.148 0.000 0.988 239 V HN 0.750 nan 8.190 nan 0.000 0.471 240 R N 5.608 125.991 120.500 -0.195 0.000 2.803 240 R HA 0.566 4.905 4.340 -0.002 0.000 0.276 240 R C -2.793 173.452 176.300 -0.091 0.000 0.978 240 R CA -1.862 54.159 56.100 -0.132 0.000 0.939 240 R CB 2.808 33.079 30.300 -0.048 0.000 1.179 240 R HN 0.458 nan 8.270 nan 0.000 0.472 241 P HA 0.092 nan 4.420 nan 0.000 0.292 241 P C 0.242 177.514 177.300 -0.047 0.000 1.283 241 P CA -0.438 62.621 63.100 -0.068 0.000 0.835 241 P CB 1.289 32.950 31.700 -0.066 0.000 1.017 242 L N 1.598 122.789 121.223 -0.053 0.000 2.083 242 L HA -0.049 4.290 4.340 -0.002 0.000 0.209 242 L C 1.196 178.016 176.870 -0.082 0.000 1.083 242 L CA 2.079 56.863 54.840 -0.092 0.000 0.752 242 L CB -0.146 41.781 42.059 -0.220 0.000 0.899 242 L HN 0.591 nan 8.230 nan 0.000 0.433 243 T N -6.921 107.593 114.554 -0.067 0.000 2.716 243 T HA 0.159 4.508 4.350 -0.002 0.000 0.286 243 T C 0.435 175.112 174.700 -0.039 0.000 1.052 243 T CA -0.678 61.392 62.100 -0.051 0.000 1.024 243 T CB 1.346 70.183 68.868 -0.052 0.000 1.349 243 T HN -0.092 nan 8.240 nan 0.000 0.525 244 D N 0.522 120.904 120.400 -0.030 0.000 2.355 244 D HA 0.069 4.708 4.640 -0.002 0.000 0.218 244 D C 0.891 177.174 176.300 -0.027 0.000 1.004 244 D CA 0.294 54.279 54.000 -0.025 0.000 0.880 244 D CB 0.236 41.025 40.800 -0.018 0.000 0.911 244 D HN 0.543 nan 8.370 nan 0.000 0.528 245 S N 0.914 116.596 115.700 -0.031 0.000 2.571 245 S HA -0.126 4.343 4.470 -0.002 0.000 0.298 245 S C 0.957 175.538 174.600 -0.032 0.000 1.280 245 S CA -0.172 58.010 58.200 -0.030 0.000 1.052 245 S CB 0.800 63.981 63.200 -0.032 0.000 0.799 245 S HN 0.023 nan 8.310 nan 0.000 0.501 246 D N 3.656 124.039 120.400 -0.028 0.000 2.219 246 D HA -0.007 4.632 4.640 -0.002 0.000 0.205 246 D C 2.046 178.325 176.300 -0.035 0.000 0.970 246 D CA 1.472 55.454 54.000 -0.029 0.000 0.851 246 D CB -0.566 40.220 40.800 -0.024 0.000 0.943 246 D HN 0.608 nan 8.370 nan 0.000 0.488 247 A N 1.028 123.827 122.820 -0.035 0.000 1.873 247 A HA -0.164 4.155 4.320 -0.002 0.000 0.215 247 A C 1.759 179.310 177.584 -0.055 0.000 1.186 247 A CA 1.447 53.460 52.037 -0.040 0.000 0.616 247 A CB -0.360 18.619 19.000 -0.034 0.000 0.823 247 A HN -0.013 nan 8.150 nan 0.000 0.442 248 D N 0.130 120.497 120.400 -0.056 0.000 2.218 248 D HA -0.020 4.619 4.640 -0.002 0.000 0.204 248 D C 2.037 178.288 176.300 -0.082 0.000 0.976 248 D CA 1.298 55.255 54.000 -0.072 0.000 0.853 248 D CB -0.256 40.507 40.800 -0.062 0.000 0.939 248 D HN 0.444 nan 8.370 nan 0.000 0.481 249 A N 0.359 123.140 122.820 -0.065 0.000 1.968 249 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 249 A C 1.922 179.464 177.584 -0.070 0.000 1.169 249 A CA 1.577 53.575 52.037 -0.064 0.000 0.638 249 A CB -0.363 18.608 19.000 -0.047 0.000 0.812 249 A HN 0.146 nan 8.150 nan 0.000 0.446 250 D N -0.320 120.040 120.400 -0.066 0.000 2.149 250 D HA 0.051 4.690 4.640 -0.002 0.000 0.201 250 D C 2.009 178.255 176.300 -0.090 0.000 0.972 250 D CA 1.254 55.215 54.000 -0.065 0.000 0.835 250 D CB -0.124 40.644 40.800 -0.053 0.000 0.966 250 D HN 0.309 nan 8.370 nan 0.000 0.476 251 A N -0.116 122.635 122.820 -0.114 0.000 1.902 251 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 251 A C 2.437 179.898 177.584 -0.205 0.000 1.181 251 A CA 1.446 53.379 52.037 -0.173 0.000 0.623 251 A CB -0.855 18.025 19.000 -0.201 0.000 0.818 251 A HN 0.216 nan 8.150 nan 0.000 0.443 252 V N 0.169 119.981 119.914 -0.169 0.000 2.343 252 V HA -0.268 3.851 4.120 -0.002 0.000 0.247 252 V C 2.677 178.692 176.094 -0.132 0.000 1.051 252 V CA 2.318 64.519 62.300 -0.165 0.000 1.036 252 V CB -0.790 30.956 31.823 -0.129 0.000 0.654 252 V HN 0.699 nan 8.190 nan 0.000 0.451 253 R N 0.039 120.480 120.500 -0.099 0.000 2.073 253 R HA -0.188 4.151 4.340 -0.002 0.000 0.234 253 R C 2.528 178.789 176.300 -0.065 0.000 1.134 253 R CA 1.833 57.891 56.100 -0.069 0.000 0.952 253 R CB -0.232 30.036 30.300 -0.053 0.000 0.850 253 R HN 0.404 nan 8.270 nan 0.000 0.433 254 R N 0.002 120.454 120.500 -0.081 0.000 2.083 254 R HA -0.107 4.233 4.340 -0.002 0.000 0.237 254 R C 2.287 178.543 176.300 -0.072 0.000 1.137 254 R CA 1.625 57.687 56.100 -0.063 0.000 0.951 254 R CB -0.247 30.007 30.300 -0.076 0.000 0.851 254 R HN 0.259 nan 8.270 nan 0.000 0.434 255 I N 0.696 121.163 120.570 -0.172 0.000 2.353 255 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 255 I C 1.891 177.940 176.117 -0.114 0.000 1.119 255 I CA 1.375 62.524 61.300 -0.251 0.000 1.417 255 I CB -1.133 36.572 38.000 -0.492 0.000 1.078 255 I HN 0.157 nan 8.210 nan 0.000 0.421 256 D N 1.064 121.413 120.400 -0.085 0.000 2.144 256 D HA -0.126 4.513 4.640 -0.002 0.000 0.199 256 D C 2.212 178.529 176.300 0.027 0.000 0.984 256 D CA 1.419 55.405 54.000 -0.022 0.000 0.834 256 D CB 0.252 41.038 40.800 -0.023 0.000 0.955 256 D HN 0.246 nan 8.370 nan 0.000 0.465 257 A N -0.017 122.816 122.820 0.023 0.000 1.877 257 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 257 A C 2.367 180.004 177.584 0.088 0.000 1.186 257 A CA 1.076 53.143 52.037 0.050 0.000 0.620 257 A CB -0.812 18.209 19.000 0.035 0.000 0.822 257 A HN 0.361 nan 8.150 nan 0.000 0.443 258 L N -1.162 120.132 121.223 0.118 0.000 2.109 258 L HA -0.084 4.255 4.340 -0.002 0.000 0.207 258 L C 2.981 179.985 176.870 0.224 0.000 1.086 258 L CA 0.895 55.828 54.840 0.156 0.000 0.760 258 L CB -0.330 41.895 42.059 0.278 0.000 0.910 258 L HN 0.442 nan 8.230 nan 0.000 0.437 259 A N -0.250 122.692 122.820 0.204 0.000 1.903 259 A HA -0.066 4.253 4.320 -0.002 0.000 0.213 259 A C 1.913 179.548 177.584 0.086 0.000 1.185 259 A CA 1.235 53.192 52.037 -0.133 0.000 0.628 259 A CB -0.113 18.562 19.000 -0.541 0.000 0.830 259 A HN 0.408 nan 8.150 nan 0.000 0.446 260 N N -1.147 117.643 118.700 0.151 0.000 2.742 260 N HA 0.052 4.791 4.740 -0.002 0.000 0.233 260 N C 1.625 177.272 175.510 0.230 0.000 1.033 260 N CA 0.412 53.604 53.050 0.237 0.000 0.993 260 N CB -0.301 38.300 38.487 0.190 0.000 1.544 260 N HN 0.302 nan 8.380 nan 0.000 0.459 261 R N 1.047 121.636 120.500 0.149 0.000 2.241 261 R HA 0.028 4.367 4.340 -0.002 0.000 0.224 261 R C 1.859 178.197 176.300 0.064 0.000 1.101 261 R CA 0.396 56.562 56.100 0.112 0.000 0.995 261 R CB -0.255 30.093 30.300 0.079 0.000 0.870 261 R HN 0.011 nan 8.270 nan 0.000 0.463 262 V N 0.348 120.278 119.914 0.028 0.000 2.913 262 V HA -0.174 3.945 4.120 -0.002 0.000 0.260 262 V C 0.933 176.871 176.094 -0.259 0.000 1.098 262 V CA 1.646 63.917 62.300 -0.047 0.000 1.121 262 V CB -0.211 31.556 31.823 -0.094 0.000 0.714 262 V HN 0.148 nan 8.190 nan 0.000 0.487 263 F N 0.129 120.176 119.950 0.161 0.000 2.537 263 F HA 0.113 4.639 4.527 -0.002 0.000 0.277 263 F C 2.636 178.412 175.800 -0.039 0.000 1.013 263 F CA 1.208 59.243 58.000 0.058 0.000 1.332 263 F CB -1.117 37.927 39.000 0.073 0.000 1.108 263 F HN 0.201 nan 8.300 nan 0.000 0.679 264 T N -1.926 112.727 114.554 0.164 0.000 2.915 264 T HA -0.016 4.333 4.350 -0.002 0.000 0.269 264 T C 2.273 176.978 174.700 0.009 0.000 1.071 264 T CA 1.214 63.337 62.100 0.039 0.000 1.132 264 T CB -1.100 67.838 68.868 0.117 0.000 0.878 264 T HN 0.246 nan 8.240 nan 0.000 0.479 265 G N 2.782 111.578 108.800 -0.007 0.000 2.484 265 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.215 265 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.215 265 G C -0.616 174.150 174.900 -0.223 0.000 1.219 265 G CA 0.785 45.828 45.100 -0.095 0.000 0.791 265 G HN 0.442 nan 8.290 nan 0.000 0.550 266 P HA -0.033 nan 4.420 nan 0.000 0.214 266 P C 2.277 179.485 177.300 -0.154 0.000 1.162 266 P CA 1.273 64.180 63.100 -0.323 0.000 0.879 266 P CB -0.111 31.335 31.700 -0.422 0.000 0.786 267 M N -1.706 117.852 119.600 -0.070 0.000 2.117 267 M HA -0.110 4.369 4.480 -0.002 0.000 0.262 267 M C 1.658 177.967 176.300 0.015 0.000 1.065 267 M CA 1.778 57.085 55.300 0.012 0.000 1.114 267 M CB -0.615 31.924 32.600 -0.102 0.000 1.361 267 M HN -0.084 nan 8.290 nan 0.000 0.408 268 L N -1.665 119.478 121.223 -0.133 0.000 2.664 268 L HA 0.087 4.426 4.340 -0.002 0.000 0.233 268 L C 1.501 178.214 176.870 -0.262 0.000 1.113 268 L CA 0.146 54.915 54.840 -0.119 0.000 0.896 268 L CB 0.089 41.948 42.059 -0.333 0.000 1.163 268 L HN 0.312 nan 8.230 nan 0.000 0.497 269 Q N -0.393 119.091 119.800 -0.528 0.000 2.126 269 Q HA 0.225 4.564 4.340 -0.002 0.000 0.233 269 Q C 1.027 176.630 176.000 -0.660 0.000 0.788 269 Q CA 0.506 56.004 55.803 -0.508 0.000 0.968 269 Q CB 1.711 30.373 28.738 -0.127 0.000 1.163 269 Q HN 0.388 nan 8.270 nan 0.000 0.471 270 G N 1.495 109.847 108.800 -0.746 0.000 2.176 270 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.252 270 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.252 270 G C 0.003 174.811 174.900 -0.154 0.000 1.024 270 G CA 0.372 45.315 45.100 -0.262 0.000 0.755 270 G HN 0.591 nan 8.290 nan 0.000 0.507 271 A N -1.459 121.226 122.820 -0.225 0.000 2.594 271 A HA 0.684 5.003 4.320 -0.002 0.000 0.296 271 A C -0.784 176.639 177.584 -0.268 0.000 1.061 271 A CA -0.775 51.149 52.037 -0.189 0.000 0.689 271 A CB 0.739 19.679 19.000 -0.101 0.000 1.280 271 A HN 0.805 nan 8.150 nan 0.000 0.406 272 Y N 1.290 121.486 120.300 -0.174 0.000 2.309 272 Y HA 0.411 4.960 4.550 -0.002 0.000 0.327 272 Y C -1.804 173.963 175.900 -0.222 0.000 1.172 272 Y CA -1.104 56.843 58.100 -0.256 0.000 1.280 272 Y CB 0.665 38.823 38.460 -0.503 0.000 1.234 272 Y HN 0.447 nan 8.280 nan 0.000 0.512 273 P HA -0.002 nan 4.420 nan 0.000 0.265 273 P C 0.055 177.311 177.300 -0.074 0.000 1.193 273 P CA 0.225 63.300 63.100 -0.042 0.000 0.765 273 P CB 0.697 32.387 31.700 -0.017 0.000 0.823 274 E N 2.028 122.187 120.200 -0.068 0.000 2.110 274 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 274 E C 1.347 177.907 176.600 -0.066 0.000 0.988 274 E CA 1.374 57.727 56.400 -0.077 0.000 0.804 274 E CB -0.163 29.503 29.700 -0.057 0.000 0.745 274 E HN 0.646 nan 8.360 nan 0.000 0.458 275 D N 1.304 121.677 120.400 -0.045 0.000 2.178 275 D HA -0.178 4.461 4.640 -0.002 0.000 0.202 275 D C 2.110 178.399 176.300 -0.020 0.000 0.974 275 D CA 0.630 54.613 54.000 -0.029 0.000 0.841 275 D CB -0.309 40.478 40.800 -0.022 0.000 0.953 275 D HN 0.158 nan 8.370 nan 0.000 0.478 276 L N 0.979 122.184 121.223 -0.030 0.000 2.056 276 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 276 L C 2.403 179.267 176.870 -0.011 0.000 1.078 276 L CA 1.210 56.047 54.840 -0.005 0.000 0.749 276 L CB -0.519 41.530 42.059 -0.016 0.000 0.901 276 L HN -0.091 nan 8.230 nan 0.000 0.433 277 V N -0.171 119.656 119.914 -0.145 0.000 2.332 277 V HA -0.312 3.807 4.120 -0.002 0.000 0.248 277 V C 2.608 178.712 176.094 0.018 0.000 1.055 277 V CA 2.136 64.335 62.300 -0.169 0.000 1.038 277 V CB -0.780 30.857 31.823 -0.311 0.000 0.651 277 V HN 0.453 nan 8.190 nan 0.000 0.450 278 K N -0.204 120.192 120.400 -0.007 0.000 2.057 278 K HA -0.170 4.149 4.320 -0.002 0.000 0.206 278 K C 1.936 178.561 176.600 0.041 0.000 1.050 278 K CA 1.626 57.921 56.287 0.014 0.000 0.935 278 K CB -0.307 32.190 32.500 -0.005 0.000 0.715 278 K HN 0.447 nan 8.250 nan 0.000 0.439 279 D N 0.034 120.462 120.400 0.047 0.000 2.178 279 D HA -0.112 4.527 4.640 -0.002 0.000 0.201 279 D C 1.668 178.021 176.300 0.089 0.000 0.980 279 D CA 1.560 55.595 54.000 0.058 0.000 0.842 279 D CB -0.140 40.694 40.800 0.057 0.000 0.948 279 D HN 0.361 nan 8.370 nan 0.000 0.472 280 T N -2.619 112.023 114.554 0.146 0.000 3.105 280 T HA 0.463 4.812 4.350 -0.002 0.000 0.253 280 T C 1.744 176.527 174.700 0.138 0.000 1.047 280 T CA 0.328 62.530 62.100 0.170 0.000 0.944 280 T CB 0.477 69.530 68.868 0.307 0.000 1.016 280 T HN 0.020 nan 8.240 nan 0.000 0.544 281 A N 1.585 124.473 122.820 0.114 0.000 2.024 281 A HA 0.221 4.540 4.320 -0.002 0.000 0.220 281 A C 2.422 180.029 177.584 0.038 0.000 1.164 281 A CA 1.367 53.452 52.037 0.079 0.000 0.643 281 A CB -1.257 17.774 19.000 0.052 0.000 0.806 281 A HN 0.618 nan 8.150 nan 0.000 0.451 282 G N -1.721 107.097 108.800 0.030 0.000 2.712 282 G HA2 0.210 4.169 3.960 -0.002 0.000 0.212 282 G HA3 0.210 4.169 3.960 -0.002 0.000 0.212 282 G C 1.150 176.048 174.900 -0.004 0.000 1.142 282 G CA 0.632 45.738 45.100 0.011 0.000 0.789 282 G HN 0.346 nan 8.290 nan 0.000 0.535 283 L N -0.700 120.519 121.223 -0.008 0.000 2.362 283 L HA 0.395 4.734 4.340 -0.002 0.000 0.204 283 L C 1.016 177.840 176.870 -0.077 0.000 1.060 283 L CA 1.076 55.892 54.840 -0.040 0.000 0.827 283 L CB 0.481 42.516 42.059 -0.040 0.000 1.027 283 L HN 0.134 nan 8.230 nan 0.000 0.474 284 T N -2.260 112.234 114.554 -0.100 0.000 2.821 284 T HA 0.280 4.629 4.350 -0.002 0.000 0.306 284 T C -0.847 173.782 174.700 -0.119 0.000 1.313 284 T CA -0.109 61.891 62.100 -0.166 0.000 1.012 284 T CB 1.282 69.950 68.868 -0.333 0.000 1.298 284 T HN 0.207 nan 8.240 nan 0.000 0.502 285 D N 0.077 120.404 120.400 -0.121 0.000 2.369 285 D HA 0.116 4.755 4.640 -0.002 0.000 0.211 285 D C 0.288 176.568 176.300 -0.033 0.000 1.077 285 D CA -0.092 53.892 54.000 -0.026 0.000 0.842 285 D CB -0.353 40.421 40.800 -0.043 0.000 0.947 285 D HN 0.720 nan 8.370 nan 0.000 0.509 286 W N 1.061 122.061 121.300 -0.500 0.000 4.849 286 W HA -0.273 4.386 4.660 -0.002 0.000 0.358 286 W C 1.614 177.547 176.519 -0.976 0.000 1.331 286 W CA 0.631 57.341 57.345 -1.058 0.000 0.844 286 W CB -2.690 26.317 29.460 -0.754 0.000 2.434 286 W HN 0.223 nan 8.180 nan 0.000 1.458 287 S N -0.655 114.737 115.700 -0.513 0.000 2.474 287 S HA -0.172 4.297 4.470 -0.002 0.000 0.235 287 S C 1.283 175.755 174.600 -0.214 0.000 0.997 287 S CA 1.193 59.239 58.200 -0.256 0.000 0.949 287 S CB -0.895 62.244 63.200 -0.102 0.000 0.766 287 S HN 0.449 nan 8.310 nan 0.000 0.517 288 F N 1.180 121.096 119.950 -0.056 0.000 2.802 288 F HA 0.436 4.962 4.527 -0.002 0.000 0.300 288 F C 0.398 176.184 175.800 -0.023 0.000 1.168 288 F CA -0.772 57.218 58.000 -0.017 0.000 1.433 288 F CB -0.896 38.073 39.000 -0.052 0.000 1.115 288 F HN -0.055 nan 8.300 nan 0.000 0.582 289 V N 4.373 124.087 119.914 -0.334 0.000 2.338 289 V HA 0.200 4.319 4.120 -0.002 0.000 0.255 289 V C 0.250 176.348 176.094 0.006 0.000 1.082 289 V CA -0.698 61.431 62.300 -0.284 0.000 0.951 289 V CB -0.563 31.052 31.823 -0.347 0.000 1.102 289 V HN 0.118 nan 8.190 nan 0.000 0.489 290 R N 2.572 123.175 120.500 0.172 0.000 2.594 290 R HA 0.192 4.531 4.340 -0.002 0.000 0.272 290 R C -0.077 176.298 176.300 0.124 0.000 1.074 290 R CA -0.635 55.549 56.100 0.140 0.000 1.105 290 R CB 0.174 30.576 30.300 0.171 0.000 1.008 290 R HN 0.532 nan 8.270 nan 0.000 0.472 291 D N 0.837 121.285 120.400 0.081 0.000 2.472 291 D HA 0.163 4.802 4.640 -0.002 0.000 0.248 291 D C 1.311 177.660 176.300 0.083 0.000 1.174 291 D CA 1.418 55.460 54.000 0.069 0.000 0.883 291 D CB 0.587 41.414 40.800 0.045 0.000 1.149 291 D HN 0.709 nan 8.370 nan 0.000 0.488 292 G N 3.148 112.002 108.800 0.089 0.000 2.238 292 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 292 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 292 G C 0.949 175.920 174.900 0.119 0.000 0.996 292 G CA 0.102 45.254 45.100 0.087 0.000 0.632 292 G HN 0.440 nan 8.290 nan 0.000 0.503 293 D N 0.668 121.173 120.400 0.175 0.000 2.117 293 D HA 0.014 4.653 4.640 -0.002 0.000 0.197 293 D C 2.693 179.123 176.300 0.216 0.000 0.987 293 D CA 1.139 55.284 54.000 0.242 0.000 0.829 293 D CB -0.221 40.849 40.800 0.451 0.000 0.961 293 D HN 0.490 nan 8.370 nan 0.000 0.460 294 L N 0.161 121.499 121.223 0.192 0.000 2.093 294 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 294 L C 2.571 179.507 176.870 0.109 0.000 1.085 294 L CA 0.902 55.812 54.840 0.117 0.000 0.755 294 L CB -0.239 41.857 42.059 0.062 0.000 0.904 294 L HN -0.029 nan 8.230 nan 0.000 0.435 295 R N 0.533 121.096 120.500 0.106 0.000 2.081 295 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 295 R C 2.279 178.633 176.300 0.090 0.000 1.131 295 R CA 1.281 57.442 56.100 0.101 0.000 0.960 295 R CB -0.158 30.182 30.300 0.068 0.000 0.856 295 R HN 0.308 nan 8.270 nan 0.000 0.436 296 L N 0.078 121.351 121.223 0.083 0.000 2.093 296 L HA -0.050 4.289 4.340 -0.002 0.000 0.208 296 L C 2.641 179.553 176.870 0.071 0.000 1.085 296 L CA 1.100 55.975 54.840 0.059 0.000 0.755 296 L CB -0.460 41.636 42.059 0.062 0.000 0.904 296 L HN 0.300 nan 8.230 nan 0.000 0.435 297 A N -1.558 121.330 122.820 0.114 0.000 2.015 297 A HA -0.206 4.113 4.320 -0.002 0.000 0.219 297 A C 1.488 179.200 177.584 0.213 0.000 1.163 297 A CA 0.672 52.801 52.037 0.154 0.000 0.646 297 A CB -0.778 18.301 19.000 0.132 0.000 0.806 297 A HN 0.483 nan 8.150 nan 0.000 0.448 298 H N 1.011 120.110 119.070 0.048 0.000 2.923 298 H HA 0.209 4.764 4.556 -0.002 0.000 0.251 298 H C -0.590 174.751 175.328 0.020 0.000 1.741 298 H CA -0.563 55.507 56.048 0.037 0.000 1.387 298 H CB -0.121 29.651 29.762 0.016 0.000 1.740 298 H HN 0.331 nan 8.280 nan 0.000 0.544 299 Q N 2.641 122.491 119.800 0.084 0.000 2.257 299 Q HA 0.175 4.514 4.340 -0.002 0.000 0.262 299 Q C -0.369 175.609 176.000 -0.037 0.000 0.997 299 Q CA -0.814 54.956 55.803 -0.056 0.000 0.873 299 Q CB 2.302 30.983 28.738 -0.095 0.000 1.312 299 Q HN 0.553 nan 8.270 nan 0.000 0.450 300 K N 2.012 122.359 120.400 -0.088 0.000 2.416 300 K HA 0.249 4.568 4.320 -0.002 0.000 0.283 300 K C -0.687 175.889 176.600 -0.041 0.000 1.037 300 K CA 0.071 56.324 56.287 -0.056 0.000 0.995 300 K CB 0.283 32.746 32.500 -0.063 0.000 0.938 300 K HN 0.443 nan 8.250 nan 0.000 0.475 301 L N 3.473 124.679 121.223 -0.028 0.000 2.330 301 L HA 0.254 4.593 4.340 -0.002 0.000 0.271 301 L C 0.810 177.648 176.870 -0.052 0.000 1.013 301 L CA -0.858 53.941 54.840 -0.069 0.000 0.816 301 L CB 1.738 43.739 42.059 -0.097 0.000 1.287 301 L HN 0.743 nan 8.230 nan 0.000 0.435 302 D N 1.074 121.427 120.400 -0.080 0.000 2.289 302 D HA 0.068 4.707 4.640 -0.002 0.000 0.207 302 D C -0.343 176.069 176.300 0.187 0.000 0.966 302 D CA 1.277 55.310 54.000 0.056 0.000 0.868 302 D CB 0.533 41.410 40.800 0.128 0.000 0.943 302 D HN 0.328 nan 8.370 nan 0.000 0.514 303 F N -1.154 118.804 119.950 0.013 0.000 2.799 303 F HA 0.413 4.939 4.527 -0.001 0.000 0.316 303 F C -2.171 173.622 175.800 -0.012 0.000 1.155 303 F CA -1.567 56.437 58.000 0.006 0.000 0.916 303 F CB 0.838 39.842 39.000 0.007 0.000 1.294 303 F HN -0.325 nan 8.300 nan 0.000 0.447 304 L N 2.443 123.784 121.223 0.196 0.000 2.307 304 L HA 0.889 5.228 4.340 -0.002 0.000 0.284 304 L C -0.019 176.984 176.870 0.223 0.000 1.023 304 L CA -0.283 54.590 54.840 0.055 0.000 0.810 304 L CB 1.455 43.504 42.059 -0.017 0.000 1.231 304 L HN 0.991 nan 8.230 nan 0.000 0.423 305 G N 4.857 113.732 108.800 0.126 0.000 2.339 305 G HA2 0.533 4.492 3.960 -0.002 0.000 0.287 305 G HA3 0.533 4.492 3.960 -0.002 0.000 0.287 305 G C -1.121 173.822 174.900 0.071 0.000 1.163 305 G CA -0.350 44.843 45.100 0.154 0.000 0.872 305 G HN 0.519 nan 8.290 nan 0.000 0.464 306 V N 3.393 123.359 119.914 0.087 0.000 2.417 306 V HA 0.331 4.450 4.120 -0.002 0.000 0.291 306 V C 0.004 176.141 176.094 0.072 0.000 1.024 306 V CA -0.978 61.373 62.300 0.084 0.000 0.861 306 V CB 1.423 33.310 31.823 0.107 0.000 0.985 306 V HN 0.766 nan 8.190 nan 0.000 0.436 307 N N 3.280 122.019 118.700 0.065 0.000 2.372 307 N HA 0.640 5.379 4.740 -0.002 0.000 0.291 307 N C -1.732 173.823 175.510 0.074 0.000 1.024 307 N CA -0.554 52.511 53.050 0.025 0.000 0.873 307 N CB 2.174 40.680 38.487 0.032 0.000 1.206 307 N HN 0.746 nan 8.380 nan 0.000 0.486 308 Y N 2.221 122.396 120.300 -0.209 0.000 2.482 308 Y HA 0.273 4.821 4.550 -0.002 0.000 0.334 308 Y C -1.328 174.384 175.900 -0.313 0.000 1.091 308 Y CA -0.435 57.587 58.100 -0.130 0.000 1.027 308 Y CB 0.881 39.350 38.460 0.015 0.000 1.306 308 Y HN 0.585 nan 8.280 nan 0.000 0.446 309 Y N 1.778 121.607 120.300 -0.785 0.000 2.640 309 Y HA 0.435 4.984 4.550 -0.002 0.000 0.274 309 Y C 0.620 176.184 175.900 -0.561 0.000 1.164 309 Y CA 0.374 58.228 58.100 -0.410 0.000 1.189 309 Y CB 1.194 39.547 38.460 -0.180 0.000 1.333 309 Y HN 0.493 nan 8.280 nan 0.000 0.494 310 S N 0.267 115.511 115.700 -0.760 0.000 2.565 310 S HA 0.503 4.972 4.470 -0.002 0.000 0.269 310 S C -3.022 171.474 174.600 -0.174 0.000 1.153 310 S CA -1.388 56.632 58.200 -0.300 0.000 0.835 310 S CB 1.352 64.507 63.200 -0.075 0.000 1.122 310 S HN -0.125 nan 8.310 nan 0.000 0.462 311 P HA 0.401 nan 4.420 nan 0.000 0.277 311 P C -1.016 176.376 177.300 0.154 0.000 1.271 311 P CA -0.263 63.015 63.100 0.297 0.000 0.795 311 P CB 0.551 32.484 31.700 0.388 0.000 1.101 312 T N 0.944 115.590 114.554 0.154 0.000 2.829 312 T HA 0.475 4.824 4.350 -0.002 0.000 0.280 312 T C -0.630 174.119 174.700 0.082 0.000 0.999 312 T CA -0.302 61.879 62.100 0.134 0.000 0.983 312 T CB 0.797 69.762 68.868 0.162 0.000 0.968 312 T HN 0.221 nan 8.240 nan 0.000 0.446 313 L N 5.105 126.389 121.223 0.102 0.000 2.349 313 L HA 0.777 5.116 4.340 -0.002 0.000 0.278 313 L C -0.621 176.247 176.870 -0.003 0.000 0.996 313 L CA -0.659 54.221 54.840 0.066 0.000 0.825 313 L CB 1.221 43.364 42.059 0.141 0.000 1.243 313 L HN 0.582 nan 8.230 nan 0.000 0.412 314 V N 1.775 121.616 119.914 -0.121 0.000 3.074 314 V HA 1.051 5.170 4.120 -0.002 0.000 0.314 314 V C -0.402 175.632 176.094 -0.099 0.000 1.117 314 V CA 0.014 62.135 62.300 -0.299 0.000 1.014 314 V CB 1.694 33.133 31.823 -0.641 0.000 1.057 314 V HN 0.946 nan 8.190 nan 0.000 0.438 333 H N -0.002 119.069 119.070 0.001 0.000 2.885 333 H HA 0.368 4.923 4.556 -0.002 0.000 0.254 333 H C 0.318 175.638 175.328 -0.012 0.000 1.185 333 H CA 0.513 56.553 56.048 -0.014 0.000 1.029 333 H CB 0.310 30.067 29.762 -0.009 0.000 1.743 333 H HN 0.330 nan 8.280 nan 0.000 0.632 334 S N 2.716 118.458 115.700 0.069 0.000 2.617 334 S HA 0.259 4.728 4.470 -0.002 0.000 0.283 334 S C -1.668 172.920 174.600 -0.020 0.000 1.189 334 S CA -1.409 56.833 58.200 0.069 0.000 1.036 334 S CB 1.667 64.950 63.200 0.137 0.000 1.014 334 S HN 0.046 nan 8.310 nan 0.000 0.522 335 P HA 0.221 nan 4.420 nan 0.000 0.257 335 P C -0.956 175.949 177.300 -0.657 0.000 1.281 335 P CA 0.125 62.957 63.100 -0.446 0.000 0.826 335 P CB -0.294 31.041 31.700 -0.608 0.000 1.237 336 W N 1.263 122.569 121.300 0.009 0.000 2.148 336 W HA 0.370 5.029 4.660 -0.002 0.000 0.288 336 W C -2.589 173.934 176.519 0.007 0.000 0.920 336 W CA -2.546 54.791 57.345 -0.013 0.000 1.904 336 W CB 0.297 29.820 29.460 0.106 0.000 2.083 336 W HN -0.112 nan 8.180 nan 0.000 0.398 337 P HA 0.039 nan 4.420 nan 0.000 0.260 337 P C 1.095 178.473 177.300 0.130 0.000 1.185 337 P CA 1.841 65.016 63.100 0.125 0.000 0.763 337 P CB 0.601 32.375 31.700 0.123 0.000 0.776 338 G N 3.192 112.052 108.800 0.100 0.000 2.199 338 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 338 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 338 G C 0.590 175.540 174.900 0.085 0.000 0.982 338 G CA 0.096 45.247 45.100 0.085 0.000 0.632 338 G HN 0.788 nan 8.290 nan 0.000 0.529 339 A N 0.324 123.217 122.820 0.121 0.000 2.965 339 A HA 0.560 4.879 4.320 -0.002 0.000 0.304 339 A C 1.252 178.891 177.584 0.093 0.000 1.214 339 A CA 0.805 52.895 52.037 0.089 0.000 0.977 339 A CB 0.019 19.076 19.000 0.094 0.000 1.127 339 A HN 0.259 nan 8.150 nan 0.000 0.572 340 D N 0.600 121.049 120.400 0.082 0.000 2.264 340 D HA -0.116 4.523 4.640 -0.002 0.000 0.208 340 D C 1.664 177.992 176.300 0.046 0.000 0.966 340 D CA 0.750 54.796 54.000 0.078 0.000 0.864 340 D CB 0.100 40.934 40.800 0.056 0.000 0.933 340 D HN 0.514 nan 8.370 nan 0.000 0.499 341 R N 0.619 121.129 120.500 0.018 0.000 2.189 341 R HA 0.030 4.369 4.340 -0.002 0.000 0.218 341 R C 0.773 177.052 176.300 -0.036 0.000 1.074 341 R CA 0.198 56.295 56.100 -0.005 0.000 0.991 341 R CB 0.044 30.336 30.300 -0.014 0.000 0.883 341 R HN 0.027 nan 8.270 nan 0.000 0.457 342 V N 1.717 121.591 119.914 -0.067 0.000 2.614 342 V HA 0.313 4.432 4.120 -0.002 0.000 0.291 342 V C 0.380 176.372 176.094 -0.169 0.000 1.049 342 V CA -0.493 61.697 62.300 -0.184 0.000 1.038 342 V CB 1.312 32.931 31.823 -0.341 0.000 0.980 342 V HN 0.218 nan 8.190 nan 0.000 0.481 343 A N 4.781 127.447 122.820 -0.257 0.000 2.350 343 A HA 0.881 5.200 4.320 -0.002 0.000 0.324 343 A C -1.054 176.190 177.584 -0.568 0.000 1.118 343 A CA -0.433 51.468 52.037 -0.226 0.000 0.783 343 A CB 0.770 19.691 19.000 -0.131 0.000 1.236 343 A HN 0.573 nan 8.150 nan 0.000 0.457 344 F N 1.581 121.256 119.950 -0.458 0.000 2.458 344 F HA 0.565 5.091 4.527 -0.002 0.000 0.330 344 F C 0.761 176.176 175.800 -0.642 0.000 1.082 344 F CA 0.017 57.749 58.000 -0.446 0.000 0.995 344 F CB 1.649 40.538 39.000 -0.185 0.000 1.170 344 F HN 0.522 nan 8.300 nan 0.000 0.478 345 H N 0.149 119.321 119.070 0.171 0.000 2.865 345 H HA 0.233 4.788 4.556 -0.002 0.000 0.372 345 H C -1.147 174.265 175.328 0.140 0.000 1.173 345 H CA -1.029 55.094 56.048 0.126 0.000 1.147 345 H CB 1.894 31.694 29.762 0.063 0.000 1.805 345 H HN 0.382 nan 8.280 nan 0.000 0.553 346 Q N 2.652 122.603 119.800 0.251 0.000 2.281 346 Q HA 0.211 4.550 4.340 -0.002 0.000 0.267 346 Q C -2.457 173.655 176.000 0.187 0.000 1.053 346 Q CA -1.177 54.748 55.803 0.203 0.000 0.905 346 Q CB 0.428 29.273 28.738 0.177 0.000 1.195 346 Q HN 0.278 nan 8.270 nan 0.000 0.398 347 P HA 0.180 nan 4.420 nan 0.000 0.272 347 P C -2.541 174.851 177.300 0.153 0.000 1.223 347 P CA -1.016 62.182 63.100 0.163 0.000 0.784 347 P CB 0.159 31.964 31.700 0.176 0.000 0.923 348 P HA 0.350 nan 4.420 nan 0.000 0.274 348 P C -0.041 177.340 177.300 0.136 0.000 1.231 348 P CA 0.329 63.501 63.100 0.119 0.000 0.790 348 P CB 0.698 32.453 31.700 0.093 0.000 0.951 349 G N 0.748 109.626 108.800 0.129 0.000 2.357 349 G HA2 -0.034 3.925 3.960 -0.002 0.000 0.643 349 G HA3 -0.034 3.925 3.960 -0.002 0.000 0.643 349 G C -1.086 173.907 174.900 0.155 0.000 1.358 349 G CA -0.863 44.323 45.100 0.142 0.000 0.986 349 G HN 0.511 nan 8.290 nan 0.000 0.620 350 E N -0.463 119.836 120.200 0.165 0.000 2.410 350 E HA 0.498 4.848 4.350 -0.002 0.000 0.255 350 E C 0.766 177.493 176.600 0.211 0.000 1.194 350 E CA 0.441 56.945 56.400 0.174 0.000 0.955 350 E CB 0.601 30.409 29.700 0.181 0.000 0.988 350 E HN 0.776 nan 8.360 nan 0.000 0.461 351 T N -2.041 112.632 114.554 0.198 0.000 2.924 351 T HA 0.477 4.826 4.350 -0.002 0.000 0.291 351 T C 0.140 174.927 174.700 0.145 0.000 1.045 351 T CA -0.998 61.211 62.100 0.181 0.000 1.015 351 T CB 1.600 70.551 68.868 0.137 0.000 1.103 351 T HN 0.553 nan 8.240 nan 0.000 0.496 352 T N -1.276 113.269 114.554 -0.016 0.000 2.880 352 T HA 0.628 4.977 4.350 -0.002 0.000 0.279 352 T C 1.824 176.279 174.700 -0.408 0.000 0.990 352 T CA -0.343 61.528 62.100 -0.381 0.000 0.938 352 T CB 0.337 68.775 68.868 -0.715 0.000 1.206 352 T HN 0.912 nan 8.240 nan 0.000 0.573 353 A N 0.051 122.457 122.820 -0.689 0.000 2.125 353 A HA 0.040 4.359 4.320 -0.002 0.000 0.219 353 A C 2.173 179.429 177.584 -0.547 0.000 1.156 353 A CA 0.983 52.645 52.037 -0.624 0.000 0.671 353 A CB -0.908 17.446 19.000 -1.077 0.000 0.794 353 A HN 0.725 nan 8.150 nan 0.000 0.459 354 M N -1.800 117.328 119.600 -0.787 0.000 2.558 354 M HA 0.130 4.609 4.480 -0.002 0.000 0.255 354 M C 1.611 177.562 176.300 -0.582 0.000 1.113 354 M CA 0.937 55.647 55.300 -0.983 0.000 1.097 354 M CB -1.055 30.267 32.600 -2.130 0.000 1.426 354 M HN 0.778 nan 8.290 nan 0.000 0.488 355 G N -0.442 108.170 108.800 -0.313 0.000 2.159 355 G HA2 -0.189 3.771 3.960 -0.002 0.000 0.256 355 G HA3 -0.189 3.771 3.960 -0.002 0.000 0.256 355 G C -0.423 174.572 174.900 0.158 0.000 0.977 355 G CA -0.238 44.845 45.100 -0.029 0.000 0.652 355 G HN 0.377 nan 8.290 nan 0.000 0.531 356 W N 0.905 122.213 121.300 0.014 0.000 2.218 356 W HA 0.740 5.399 4.660 -0.002 0.000 0.326 356 W C 0.725 177.306 176.519 0.102 0.000 1.276 356 W CA -1.156 56.223 57.345 0.056 0.000 1.210 356 W CB 0.285 29.768 29.460 0.039 0.000 1.143 356 W HN 0.571 nan 8.180 nan 0.000 0.563 357 A N 2.233 125.271 122.820 0.363 0.000 2.445 357 A HA 0.431 4.750 4.320 -0.002 0.000 0.242 357 A C -0.481 177.318 177.584 0.357 0.000 1.075 357 A CA -0.439 51.776 52.037 0.298 0.000 0.777 357 A CB 0.299 19.445 19.000 0.242 0.000 1.013 357 A HN 0.399 nan 8.150 nan 0.000 0.493 358 V N 3.314 123.440 119.914 0.352 0.000 2.333 358 V HA 0.362 4.481 4.120 -0.002 0.000 0.274 358 V C -0.521 175.759 176.094 0.310 0.000 1.028 358 V CA -0.077 62.483 62.300 0.433 0.000 0.851 358 V CB 0.940 33.038 31.823 0.459 0.000 1.000 358 V HN 0.895 nan 8.190 nan 0.000 0.456 359 D N 7.190 127.789 120.400 0.331 0.000 2.328 359 D HA 0.314 4.953 4.640 -0.002 0.000 0.243 359 D C -1.628 174.750 176.300 0.130 0.000 1.324 359 D CA -1.446 52.676 54.000 0.203 0.000 0.966 359 D CB 2.484 43.423 40.800 0.232 0.000 1.324 359 D HN 0.229 nan 8.370 nan 0.000 0.549 360 P HA -0.133 nan 4.420 nan 0.000 0.225 360 P C 1.229 178.427 177.300 -0.170 0.000 1.148 360 P CA 0.641 63.449 63.100 -0.486 0.000 0.779 360 P CB 0.227 31.529 31.700 -0.664 0.000 0.780 361 S N -0.420 115.240 115.700 -0.066 0.000 2.423 361 S HA -0.061 4.408 4.470 -0.002 0.000 0.231 361 S C 2.340 176.907 174.600 -0.056 0.000 1.014 361 S CA 1.205 59.394 58.200 -0.018 0.000 0.965 361 S CB -1.823 61.383 63.200 0.010 0.000 0.785 361 S HN 0.218 nan 8.310 nan 0.000 0.495 362 G N 1.635 110.401 108.800 -0.056 0.000 2.408 362 G HA2 -0.077 3.882 3.960 -0.002 0.000 0.217 362 G HA3 -0.077 3.882 3.960 -0.002 0.000 0.217 362 G C 1.336 175.847 174.900 -0.648 0.000 1.150 362 G CA 0.920 45.880 45.100 -0.233 0.000 0.776 362 G HN 0.485 nan 8.290 nan 0.000 0.542 363 L N -0.506 120.295 121.223 -0.703 0.000 2.072 363 L HA 0.097 4.436 4.340 -0.002 0.000 0.205 363 L C 2.457 179.131 176.870 -0.327 0.000 1.079 363 L CA 1.525 55.909 54.840 -0.760 0.000 0.752 363 L CB -0.854 40.943 42.059 -0.436 0.000 0.906 363 L HN 0.368 nan 8.230 nan 0.000 0.436 364 Y N 0.270 120.407 120.300 -0.272 0.000 2.114 364 Y HA -0.214 4.337 4.550 0.001 0.000 0.284 364 Y C 2.402 178.195 175.900 -0.177 0.000 1.143 364 Y CA 2.040 60.042 58.100 -0.163 0.000 1.135 364 Y CB -0.069 38.321 38.460 -0.116 0.000 0.980 364 Y HN 0.229 nan 8.280 nan 0.000 0.499 365 E N 0.785 120.828 120.200 -0.262 0.000 2.077 365 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 365 E C 2.354 178.765 176.600 -0.315 0.000 0.989 365 E CA 1.399 57.614 56.400 -0.307 0.000 0.800 365 E CB -0.791 28.757 29.700 -0.253 0.000 0.746 365 E HN 0.678 nan 8.360 nan 0.000 0.452 366 L N 0.332 121.310 121.223 -0.409 0.000 2.046 366 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 366 L C 2.312 179.120 176.870 -0.103 0.000 1.077 366 L CA 1.182 55.932 54.840 -0.150 0.000 0.747 366 L CB -0.235 41.717 42.059 -0.178 0.000 0.896 366 L HN 0.095 nan 8.230 nan 0.000 0.432 367 L N -0.348 120.766 121.223 -0.183 0.000 2.093 367 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 367 L C 2.944 179.724 176.870 -0.150 0.000 1.085 367 L CA 0.675 55.440 54.840 -0.125 0.000 0.755 367 L CB -0.592 41.390 42.059 -0.129 0.000 0.904 367 L HN 0.281 nan 8.230 nan 0.000 0.435 368 R N 0.037 120.366 120.500 -0.286 0.000 2.092 368 R HA -0.143 4.196 4.340 -0.002 0.000 0.231 368 R C 2.238 178.474 176.300 -0.107 0.000 1.119 368 R CA 1.064 57.020 56.100 -0.241 0.000 0.970 368 R CB -0.723 29.359 30.300 -0.365 0.000 0.864 368 R HN 0.245 nan 8.270 nan 0.000 0.440 369 R N 1.250 121.710 120.500 -0.067 0.000 2.073 369 R HA -0.028 4.311 4.340 -0.002 0.000 0.234 369 R C 2.264 178.569 176.300 0.008 0.000 1.134 369 R CA 1.361 57.457 56.100 -0.008 0.000 0.952 369 R CB -0.755 29.578 30.300 0.055 0.000 0.850 369 R HN 0.189 nan 8.270 nan 0.000 0.433 370 L N -0.053 121.208 121.223 0.064 0.000 2.046 370 L HA -0.135 4.205 4.340 -0.002 0.000 0.208 370 L C 2.382 179.332 176.870 0.133 0.000 1.077 370 L CA 1.624 56.570 54.840 0.176 0.000 0.747 370 L CB -0.447 41.729 42.059 0.195 0.000 0.896 370 L HN 0.241 nan 8.230 nan 0.000 0.432 371 S N -0.899 114.831 115.700 0.050 0.000 2.382 371 S HA -0.199 4.270 4.470 -0.002 0.000 0.228 371 S C 2.203 176.801 174.600 -0.005 0.000 1.027 371 S CA 1.606 59.826 58.200 0.034 0.000 0.991 371 S CB -0.157 63.040 63.200 -0.006 0.000 0.823 371 S HN 0.444 nan 8.310 nan 0.000 0.469 372 S N 1.264 116.937 115.700 -0.045 0.000 2.371 372 S HA -0.117 4.352 4.470 -0.002 0.000 0.224 372 S C 1.398 175.902 174.600 -0.161 0.000 1.029 372 S CA 1.232 59.385 58.200 -0.080 0.000 0.978 372 S CB -0.388 62.767 63.200 -0.075 0.000 0.833 372 S HN 0.379 nan 8.310 nan 0.000 0.466 373 D N 0.279 120.515 120.400 -0.274 0.000 2.162 373 D HA 0.076 4.715 4.640 -0.002 0.000 0.203 373 D C -0.145 175.605 176.300 -0.916 0.000 0.967 373 D CA 0.904 54.506 54.000 -0.664 0.000 0.840 373 D CB -0.072 40.168 40.800 -0.934 0.000 0.972 373 D HN 0.503 nan 8.370 nan 0.000 0.482 374 F N -0.652 119.310 119.950 0.020 0.000 2.584 374 F HA 0.311 4.837 4.527 -0.002 0.000 0.328 374 F C -1.859 173.959 175.800 0.030 0.000 1.407 374 F CA -1.787 56.230 58.000 0.029 0.000 1.145 374 F CB 1.770 40.792 39.000 0.037 0.000 1.440 374 F HN -0.203 nan 8.300 nan 0.000 0.580 375 P HA -0.224 nan 4.420 nan 0.000 0.216 375 P C 1.473 178.829 177.300 0.095 0.000 1.150 375 P CA 1.544 64.689 63.100 0.075 0.000 0.843 375 P CB 0.331 32.052 31.700 0.034 0.000 0.787 376 A N -1.903 120.984 122.820 0.113 0.000 2.251 376 A HA 0.118 4.437 4.320 -0.002 0.000 0.209 376 A C 0.729 178.381 177.584 0.113 0.000 1.187 376 A CA 0.040 52.137 52.037 0.100 0.000 0.823 376 A CB -0.776 18.277 19.000 0.088 0.000 0.846 376 A HN 0.135 nan 8.150 nan 0.000 0.486 377 L N 1.321 122.631 121.223 0.145 0.000 2.264 377 L HA 0.491 4.830 4.340 -0.002 0.000 0.287 377 L C -2.723 174.228 176.870 0.136 0.000 1.039 377 L CA -2.445 52.474 54.840 0.131 0.000 0.829 377 L CB 0.956 43.085 42.059 0.117 0.000 1.211 377 L HN -0.100 nan 8.230 nan 0.000 0.427 378 P HA 0.169 nan 4.420 nan 0.000 0.268 378 P C -1.095 176.311 177.300 0.176 0.000 1.208 378 P CA 0.144 63.331 63.100 0.144 0.000 0.777 378 P CB 0.524 32.312 31.700 0.147 0.000 0.875 379 L N 1.626 122.930 121.223 0.134 0.000 2.346 379 L HA 0.664 5.003 4.340 -0.002 0.000 0.274 379 L C -0.590 176.328 176.870 0.080 0.000 1.007 379 L CA -1.038 53.886 54.840 0.141 0.000 0.818 379 L CB 2.098 44.233 42.059 0.126 0.000 1.284 379 L HN 0.036 nan 8.230 nan 0.000 0.424 380 V N 3.465 123.434 119.914 0.091 0.000 2.686 380 V HA 0.361 4.481 4.120 -0.002 0.000 0.306 380 V C -0.194 175.954 176.094 0.091 0.000 1.065 380 V CA -0.507 61.789 62.300 -0.006 0.000 0.894 380 V CB 2.566 34.248 31.823 -0.234 0.000 1.004 380 V HN 0.442 nan 8.190 nan 0.000 0.424 381 I N 4.716 125.364 120.570 0.129 0.000 2.329 381 I HA 0.126 4.295 4.170 -0.002 0.000 0.295 381 I C 1.656 177.836 176.117 0.105 0.000 1.109 381 I CA 0.365 61.744 61.300 0.132 0.000 1.297 381 I CB 0.655 38.781 38.000 0.211 0.000 1.433 381 I HN 0.849 nan 8.210 nan 0.000 0.509 382 T N 1.958 116.538 114.554 0.043 0.000 3.088 382 T HA 0.197 4.546 4.350 -0.002 0.000 0.259 382 T C 0.575 175.288 174.700 0.022 0.000 1.122 382 T CA 0.235 62.305 62.100 -0.050 0.000 1.095 382 T CB 0.319 69.112 68.868 -0.126 0.000 0.930 382 T HN 0.574 nan 8.240 nan 0.000 0.508 383 E N 0.809 121.013 120.200 0.007 0.000 2.397 383 E HA 0.382 4.731 4.350 -0.002 0.000 0.293 383 E C -1.595 174.889 176.600 -0.193 0.000 0.930 383 E CA -0.625 55.789 56.400 0.025 0.000 0.793 383 E CB 1.642 31.377 29.700 0.059 0.000 1.259 383 E HN 0.277 nan 8.360 nan 0.000 0.406 384 N N 2.134 120.733 118.700 -0.168 0.000 2.647 384 N HA 0.543 5.282 4.740 -0.002 0.000 0.259 384 N C -1.216 174.393 175.510 0.164 0.000 1.098 384 N CA -0.123 52.815 53.050 -0.186 0.000 0.984 384 N CB 2.111 40.653 38.487 0.091 0.000 1.683 384 N HN 0.652 nan 8.380 nan 0.000 0.501 385 G N 0.812 109.787 108.800 0.292 0.000 2.321 385 G HA2 0.711 4.670 3.960 -0.002 0.000 0.296 385 G HA3 0.711 4.670 3.960 -0.002 0.000 0.296 385 G C -2.122 172.842 174.900 0.107 0.000 1.287 385 G CA 0.025 45.353 45.100 0.380 0.000 0.846 385 G HN 0.783 nan 8.290 nan 0.000 0.508 386 A N -1.510 121.285 122.820 -0.042 0.000 2.594 386 A HA 0.998 5.317 4.320 -0.002 0.000 0.295 386 A C -0.372 176.641 177.584 -0.952 0.000 1.071 386 A CA 0.326 52.016 52.037 -0.577 0.000 0.685 386 A CB 1.270 19.567 19.000 -1.172 0.000 1.285 386 A HN 2.455 nan 8.150 nan 0.000 0.405 387 A N 0.777 122.617 122.820 -1.633 0.000 2.292 387 A HA 0.861 5.180 4.320 -0.002 0.000 0.319 387 A C -0.961 175.810 177.584 -1.354 0.000 1.206 387 A CA -0.185 50.902 52.037 -1.583 0.000 0.835 387 A CB 0.015 17.913 19.000 -1.837 0.000 1.164 387 A HN 0.838 nan 8.150 nan 0.000 0.505 388 F N 0.128 119.761 119.950 -0.527 0.000 2.613 388 F HA 0.343 4.869 4.527 -0.001 0.000 0.314 388 F C 0.388 175.975 175.800 -0.355 0.000 1.075 388 F CA -0.697 57.056 58.000 -0.412 0.000 0.945 388 F CB 1.809 40.678 39.000 -0.219 0.000 1.310 388 F HN 0.555 nan 8.300 nan 0.000 0.467 389 H N 1.846 121.012 119.070 0.160 0.000 2.998 389 H HA 0.116 4.671 4.556 -0.002 0.000 0.241 389 H C -0.727 174.722 175.328 0.201 0.000 1.852 389 H CA -0.177 55.952 56.048 0.135 0.000 1.419 389 H CB -0.801 29.029 29.762 0.113 0.000 1.793 389 H HN 0.449 nan 8.280 nan 0.000 0.553 390 D N 1.834 122.374 120.400 0.234 0.000 2.382 390 D HA 0.103 4.743 4.640 -0.002 0.000 0.240 390 D C 0.547 176.987 176.300 0.234 0.000 1.146 390 D CA 0.355 54.445 54.000 0.150 0.000 0.897 390 D CB 0.999 41.875 40.800 0.126 0.000 1.197 390 D HN 0.490 nan 8.370 nan 0.000 0.432 391 Y N -2.473 117.810 120.300 -0.028 0.000 2.581 391 Y HA 0.599 5.148 4.550 -0.002 0.000 0.337 391 Y C -1.452 174.253 175.900 -0.325 0.000 1.108 391 Y CA -1.546 56.480 58.100 -0.123 0.000 1.033 391 Y CB 0.836 39.277 38.460 -0.032 0.000 1.318 391 Y HN 0.341 nan 8.280 nan 0.000 0.459 392 A N 2.645 125.264 122.820 -0.334 0.000 2.289 392 A HA 0.560 4.879 4.320 -0.002 0.000 0.298 392 A C -0.590 176.980 177.584 -0.022 0.000 1.208 392 A CA -0.342 51.480 52.037 -0.358 0.000 0.845 392 A CB -0.124 18.608 19.000 -0.447 0.000 1.125 392 A HN 0.818 nan 8.150 nan 0.000 0.517 393 D N 2.547 122.938 120.400 -0.015 0.000 2.451 393 D HA 0.379 5.018 4.640 -0.002 0.000 0.259 393 D C -2.136 174.178 176.300 0.023 0.000 1.201 393 D CA -1.778 52.276 54.000 0.090 0.000 1.028 393 D CB -0.251 40.607 40.800 0.096 0.000 1.095 393 D HN 0.155 nan 8.370 nan 0.000 0.539 394 P HA -0.090 nan 4.420 nan 0.000 0.219 394 P C 0.356 177.654 177.300 -0.003 0.000 1.146 394 P CA 1.164 64.269 63.100 0.009 0.000 0.808 394 P CB 0.132 31.837 31.700 0.009 0.000 0.779 395 E N -1.712 118.483 120.200 -0.008 0.000 2.489 395 E HA 0.239 4.588 4.350 -0.002 0.000 0.193 395 E C 1.382 177.965 176.600 -0.029 0.000 1.057 395 E CA 0.606 56.996 56.400 -0.017 0.000 0.866 395 E CB -0.766 28.924 29.700 -0.016 0.000 0.916 395 E HN 0.140 nan 8.360 nan 0.000 0.500 396 G N 0.774 109.550 108.800 -0.040 0.000 2.143 396 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.249 396 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.249 396 G C -0.176 174.670 174.900 -0.090 0.000 0.981 396 G CA -0.112 44.953 45.100 -0.058 0.000 0.665 396 G HN 0.200 nan 8.290 nan 0.000 0.528 397 N N -0.446 118.192 118.700 -0.104 0.000 2.466 397 N HA 0.595 5.334 4.740 -0.002 0.000 0.294 397 N C -0.426 174.947 175.510 -0.228 0.000 1.129 397 N CA -0.341 52.629 53.050 -0.133 0.000 0.931 397 N CB 2.267 40.694 38.487 -0.100 0.000 1.193 397 N HN 0.083 nan 8.380 nan 0.000 0.500 398 V N 1.947 121.715 119.914 -0.243 0.000 2.325 398 V HA 0.282 4.401 4.120 -0.002 0.000 0.280 398 V C -0.469 175.471 176.094 -0.257 0.000 1.016 398 V CA -0.844 61.252 62.300 -0.341 0.000 0.818 398 V CB 0.402 32.028 31.823 -0.327 0.000 1.019 398 V HN 0.566 nan 8.190 nan 0.000 0.434 399 N N 3.820 122.327 118.700 -0.322 0.000 2.426 399 N HA 0.494 5.233 4.740 -0.002 0.000 0.257 399 N C -0.763 174.610 175.510 -0.228 0.000 1.002 399 N CA -0.543 52.370 53.050 -0.228 0.000 0.942 399 N CB 1.129 39.497 38.487 -0.199 0.000 1.112 399 N HN 0.760 nan 8.380 nan 0.000 0.499 400 D N 1.867 122.167 120.400 -0.168 0.000 2.749 400 D HA 0.112 4.751 4.640 -0.002 0.000 0.338 400 D C -2.074 174.095 176.300 -0.218 0.000 1.236 400 D CA -1.639 52.254 54.000 -0.179 0.000 0.845 400 D CB 0.626 41.364 40.800 -0.104 0.000 1.080 400 D HN 0.310 nan 8.370 nan 0.000 0.497 401 P HA -0.184 nan 4.420 nan 0.000 0.219 401 P C 1.095 178.211 177.300 -0.306 0.000 1.146 401 P CA 1.031 63.991 63.100 -0.233 0.000 0.808 401 P CB 0.606 32.202 31.700 -0.174 0.000 0.779 402 E N -0.256 119.676 120.200 -0.445 0.000 2.106 402 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 402 E C 2.407 178.648 176.600 -0.598 0.000 0.984 402 E CA 0.716 56.706 56.400 -0.683 0.000 0.806 402 E CB -0.291 28.633 29.700 -1.294 0.000 0.750 402 E HN 0.163 nan 8.360 nan 0.000 0.458 403 R N 0.688 120.921 120.500 -0.444 0.000 2.090 403 R HA -0.064 4.275 4.340 -0.002 0.000 0.228 403 R C 2.175 178.453 176.300 -0.037 0.000 1.110 403 R CA 0.887 57.000 56.100 0.021 0.000 0.973 403 R CB -0.089 30.275 30.300 0.107 0.000 0.869 403 R HN 0.141 nan 8.270 nan 0.000 0.440 404 I N 0.788 121.201 120.570 -0.260 0.000 2.226 404 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 404 I C 2.503 178.307 176.117 -0.521 0.000 1.100 404 I CA 1.341 62.271 61.300 -0.616 0.000 1.374 404 I CB -0.376 37.162 38.000 -0.770 0.000 1.057 404 I HN 0.315 nan 8.210 nan 0.000 0.413 405 A N 0.124 122.785 122.820 -0.265 0.000 1.902 405 A HA -0.287 4.032 4.320 -0.002 0.000 0.217 405 A C 2.286 179.911 177.584 0.067 0.000 1.181 405 A CA 1.581 53.551 52.037 -0.113 0.000 0.623 405 A CB -1.045 17.912 19.000 -0.071 0.000 0.818 405 A HN 0.514 nan 8.150 nan 0.000 0.443 406 Y N 0.737 121.084 120.300 0.078 0.000 2.145 406 Y HA -0.197 4.352 4.550 -0.001 0.000 0.286 406 Y C 2.352 178.457 175.900 0.342 0.000 1.145 406 Y CA 2.097 60.370 58.100 0.288 0.000 1.148 406 Y CB -0.413 38.266 38.460 0.365 0.000 0.981 406 Y HN 0.063 nan 8.280 nan 0.000 0.507 407 V N 1.246 121.435 119.914 0.458 0.000 2.358 407 V HA -0.279 3.840 4.120 -0.002 0.000 0.246 407 V C 2.583 178.876 176.094 0.332 0.000 1.047 407 V CA 2.204 64.763 62.300 0.431 0.000 1.035 407 V CB -0.792 31.268 31.823 0.395 0.000 0.658 407 V HN 0.365 nan 8.190 nan 0.000 0.452 408 R N 0.237 120.840 120.500 0.172 0.000 2.083 408 R HA -0.217 4.122 4.340 -0.002 0.000 0.237 408 R C 2.051 178.477 176.300 0.210 0.000 1.137 408 R CA 2.319 58.588 56.100 0.282 0.000 0.951 408 R CB -0.453 29.921 30.300 0.124 0.000 0.851 408 R HN 0.490 nan 8.270 nan 0.000 0.434 409 D N -0.527 119.947 120.400 0.123 0.000 2.144 409 D HA -0.138 4.502 4.640 -0.002 0.000 0.199 409 D C 1.829 178.121 176.300 -0.014 0.000 0.984 409 D CA 1.392 55.412 54.000 0.034 0.000 0.834 409 D CB -0.362 40.421 40.800 -0.028 0.000 0.955 409 D HN 0.452 nan 8.370 nan 0.000 0.465 410 H N -0.323 118.759 119.070 0.021 0.000 2.428 410 H HA 0.149 4.705 4.556 -0.001 0.000 0.296 410 H C 2.097 177.532 175.328 0.178 0.000 1.062 410 H CA 0.463 56.559 56.048 0.081 0.000 1.350 410 H CB -0.067 29.748 29.762 0.089 0.000 1.403 410 H HN 0.069 nan 8.280 nan 0.000 0.533 411 L N -0.365 121.030 121.223 0.287 0.000 2.141 411 L HA -0.094 4.245 4.340 -0.002 0.000 0.209 411 L C 2.539 179.642 176.870 0.389 0.000 1.094 411 L CA 0.765 55.791 54.840 0.310 0.000 0.763 411 L CB -0.355 41.862 42.059 0.264 0.000 0.908 411 L HN 0.339 nan 8.230 nan 0.000 0.437 412 A N 0.026 122.992 122.820 0.243 0.000 1.930 412 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 412 A C 2.505 180.166 177.584 0.129 0.000 1.175 412 A CA 1.599 53.724 52.037 0.146 0.000 0.627 412 A CB -0.562 18.476 19.000 0.063 0.000 0.815 412 A HN 0.392 nan 8.150 nan 0.000 0.443 413 A N -0.644 122.240 122.820 0.107 0.000 1.930 413 A HA 0.049 4.368 4.320 -0.002 0.000 0.217 413 A C 2.193 179.901 177.584 0.207 0.000 1.175 413 A CA 1.662 53.764 52.037 0.109 0.000 0.627 413 A CB -0.745 18.275 19.000 0.033 0.000 0.815 413 A HN 0.352 nan 8.150 nan 0.000 0.443 414 V N -0.413 119.645 119.914 0.240 0.000 2.358 414 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 414 V C 2.520 178.714 176.094 0.167 0.000 1.047 414 V CA 2.019 64.474 62.300 0.260 0.000 1.035 414 V CB -0.934 31.128 31.823 0.398 0.000 0.658 414 V HN 0.787 nan 8.190 nan 0.000 0.452 415 H N 0.678 119.744 119.070 -0.006 0.000 2.387 415 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 415 H C 2.526 177.766 175.328 -0.147 0.000 1.090 415 H CA 2.159 58.008 56.048 -0.331 0.000 1.332 415 H CB 0.111 29.543 29.762 -0.550 0.000 1.386 415 H HN 0.300 nan 8.280 nan 0.000 0.516 416 R N 0.140 120.707 120.500 0.111 0.000 2.075 416 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 416 R C 2.527 178.952 176.300 0.210 0.000 1.126 416 R CA 1.202 57.368 56.100 0.112 0.000 0.963 416 R CB -0.213 30.104 30.300 0.029 0.000 0.858 416 R HN 0.314 nan 8.270 nan 0.000 0.435 417 A N 0.913 123.907 122.820 0.288 0.000 1.933 417 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 417 A C 2.118 179.710 177.584 0.013 0.000 1.175 417 A CA 1.292 53.407 52.037 0.130 0.000 0.628 417 A CB -0.463 18.521 19.000 -0.026 0.000 0.814 417 A HN 0.348 nan 8.150 nan 0.000 0.444 418 I N -0.564 119.976 120.570 -0.050 0.000 2.226 418 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 418 I C 2.539 178.567 176.117 -0.149 0.000 1.100 418 I CA 1.791 63.020 61.300 -0.119 0.000 1.374 418 I CB -0.229 37.627 38.000 -0.240 0.000 1.057 418 I HN 0.379 nan 8.210 nan 0.000 0.413 419 K N 0.768 121.049 120.400 -0.198 0.000 2.147 419 K HA -0.212 4.107 4.320 -0.002 0.000 0.205 419 K C 0.991 177.564 176.600 -0.045 0.000 1.049 419 K CA 1.636 57.835 56.287 -0.147 0.000 0.936 419 K CB 0.019 32.445 32.500 -0.123 0.000 0.722 419 K HN 0.229 nan 8.250 nan 0.000 0.446 420 D N -1.064 119.341 120.400 0.009 0.000 2.340 420 D HA 0.079 4.718 4.640 -0.002 0.000 0.220 420 D C 0.856 177.160 176.300 0.006 0.000 1.039 420 D CA 0.911 54.933 54.000 0.037 0.000 0.866 420 D CB 0.897 41.771 40.800 0.123 0.000 0.913 420 D HN 0.535 nan 8.370 nan 0.000 0.523 421 G N -0.307 108.484 108.800 -0.014 0.000 2.229 421 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.189 421 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.189 421 G C 0.446 175.342 174.900 -0.008 0.000 1.000 421 G CA -0.158 44.935 45.100 -0.012 0.000 0.663 421 G HN 0.237 nan 8.290 nan 0.000 0.493 422 S N 1.058 116.749 115.700 -0.016 0.000 2.533 422 S HA 0.389 4.858 4.470 -0.002 0.000 0.282 422 S C -0.036 174.581 174.600 0.029 0.000 1.304 422 S CA 0.127 58.327 58.200 -0.000 0.000 1.063 422 S CB 1.416 64.603 63.200 -0.021 0.000 0.881 422 S HN 0.339 nan 8.310 nan 0.000 0.493 423 D N 3.504 123.935 120.400 0.052 0.000 2.558 423 D HA 0.221 4.860 4.640 -0.002 0.000 0.221 423 D C -0.769 175.590 176.300 0.098 0.000 1.143 423 D CA -0.227 53.815 54.000 0.070 0.000 1.010 423 D CB -0.120 40.721 40.800 0.070 0.000 1.068 423 D HN 0.126 nan 8.370 nan 0.000 0.511 424 V N 4.688 124.684 119.914 0.136 0.000 2.370 424 V HA 0.337 4.456 4.120 -0.002 0.000 0.279 424 V C 1.406 177.653 176.094 0.255 0.000 1.029 424 V CA -0.585 61.836 62.300 0.203 0.000 0.870 424 V CB 1.586 33.585 31.823 0.294 0.000 0.984 424 V HN 0.343 nan 8.190 nan 0.000 0.451 425 R N 2.993 123.511 120.500 0.031 0.000 2.397 425 R HA 0.421 4.760 4.340 -0.002 0.000 0.241 425 R C 0.615 176.454 176.300 -0.768 0.000 0.914 425 R CA 0.381 56.378 56.100 -0.170 0.000 1.071 425 R CB 1.323 31.521 30.300 -0.171 0.000 1.116 425 R HN 0.807 nan 8.270 nan 0.000 0.524 426 G N 0.180 108.397 108.800 -0.972 0.000 2.523 426 G HA2 0.350 4.309 3.960 -0.002 0.000 0.291 426 G HA3 0.350 4.309 3.960 -0.002 0.000 0.291 426 G C -2.361 172.166 174.900 -0.622 0.000 1.450 426 G CA -0.557 43.727 45.100 -1.360 0.000 0.790 426 G HN 0.060 nan 8.290 nan 0.000 0.496 427 Y N -0.046 119.866 120.300 -0.647 0.000 2.396 427 Y HA 0.722 5.272 4.550 -0.000 0.000 0.332 427 Y C -1.933 173.935 175.900 -0.053 0.000 1.034 427 Y CA -1.491 56.572 58.100 -0.063 0.000 1.057 427 Y CB 1.681 40.224 38.460 0.139 0.000 1.220 427 Y HN 0.430 nan 8.280 nan 0.000 0.440 428 F N 7.202 126.971 119.950 -0.303 0.000 2.427 428 F HA 0.396 4.922 4.527 -0.001 0.000 0.348 428 F C -0.699 174.941 175.800 -0.266 0.000 1.125 428 F CA -0.952 56.985 58.000 -0.105 0.000 0.989 428 F CB 1.457 40.439 39.000 -0.029 0.000 1.165 428 F HN 0.417 nan 8.300 nan 0.000 0.442 429 L N 5.491 126.747 121.223 0.056 0.000 2.418 429 L HA 0.108 4.447 4.340 -0.002 0.000 0.274 429 L C -0.454 176.498 176.870 0.136 0.000 1.135 429 L CA -0.196 54.671 54.840 0.046 0.000 0.870 429 L CB 0.117 42.130 42.059 -0.076 0.000 1.154 429 L HN 0.699 nan 8.230 nan 0.000 0.462 430 W N 7.069 128.415 121.300 0.077 0.000 2.345 430 W HA 0.435 5.094 4.660 -0.002 0.000 0.308 430 W C -0.616 176.002 176.519 0.164 0.000 1.273 430 W CA -0.210 57.202 57.345 0.111 0.000 1.243 430 W CB 1.391 30.934 29.460 0.139 0.000 1.260 430 W HN 0.707 nan 8.180 nan 0.000 0.509 431 S N 4.690 120.115 115.700 -0.459 0.000 2.618 431 S HA 0.270 4.739 4.470 -0.002 0.000 0.277 431 S C 0.126 174.547 174.600 -0.298 0.000 1.138 431 S CA -0.738 56.969 58.200 -0.822 0.000 0.844 431 S CB 1.494 63.729 63.200 -1.608 0.000 1.127 431 S HN 0.550 nan 8.310 nan 0.000 0.474 432 L N 2.534 123.647 121.223 -0.183 0.000 2.083 432 L HA 0.410 4.749 4.340 -0.002 0.000 0.209 432 L C -0.194 176.633 176.870 -0.073 0.000 1.083 432 L CA 1.834 56.646 54.840 -0.046 0.000 0.752 432 L CB -0.421 41.646 42.059 0.012 0.000 0.899 432 L HN 0.650 nan 8.230 nan 0.000 0.433 433 L N -0.686 120.455 121.223 -0.136 0.000 2.354 433 L HA 0.407 4.746 4.340 -0.002 0.000 0.264 433 L C -0.572 176.243 176.870 -0.090 0.000 1.008 433 L CA -1.187 53.594 54.840 -0.098 0.000 0.819 433 L CB 1.334 43.346 42.059 -0.077 0.000 1.339 433 L HN -0.218 nan 8.230 nan 0.000 0.420 434 D N 1.600 121.967 120.400 -0.055 0.000 2.399 434 D HA 0.269 4.908 4.640 -0.002 0.000 0.241 434 D C -0.520 175.866 176.300 0.144 0.000 1.133 434 D CA 0.493 54.511 54.000 0.029 0.000 0.890 434 D CB 0.819 41.567 40.800 -0.086 0.000 1.201 434 D HN 0.678 nan 8.370 nan 0.000 0.432 435 N N -0.777 118.072 118.700 0.249 0.000 3.364 435 N HA 0.222 4.961 4.740 -0.002 0.000 0.294 435 N C -1.395 174.213 175.510 0.164 0.000 1.562 435 N CA -0.892 52.321 53.050 0.272 0.000 0.862 435 N CB 0.186 38.707 38.487 0.056 0.000 1.691 435 N HN 0.200 nan 8.380 nan 0.000 0.572 436 F N 0.937 120.747 119.950 -0.234 0.000 2.490 436 F HA 0.274 4.800 4.527 -0.001 0.000 0.357 436 F C 0.619 176.014 175.800 -0.675 0.000 1.166 436 F CA -0.305 57.249 58.000 -0.743 0.000 1.116 436 F CB 0.318 38.818 39.000 -0.832 0.000 1.171 436 F HN 0.623 nan 8.300 nan 0.000 0.576 437 E N 7.290 127.010 120.200 -0.799 0.000 2.261 437 E HA 0.166 4.515 4.350 -0.002 0.000 0.308 437 E C -0.144 176.101 176.600 -0.592 0.000 1.400 437 E CA -0.042 56.008 56.400 -0.583 0.000 1.542 437 E CB -0.515 29.131 29.700 -0.091 0.000 1.369 437 E HN 0.722 nan 8.360 nan 0.000 0.493 438 W N 1.066 121.858 121.300 -0.846 0.000 2.259 438 W HA -0.478 4.181 4.660 -0.002 0.000 0.293 438 W C 1.840 178.137 176.519 -0.370 0.000 1.351 438 W CA 0.910 57.816 57.345 -0.733 0.000 1.295 438 W CB -1.654 27.539 29.460 -0.444 0.000 0.892 438 W HN 0.347 nan 8.180 nan 0.000 0.520 439 A N -0.605 122.448 122.820 0.388 0.000 2.125 439 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 439 A C 1.378 178.919 177.584 -0.071 0.000 1.156 439 A CA 1.956 54.151 52.037 0.264 0.000 0.671 439 A CB -0.902 18.273 19.000 0.291 0.000 0.794 439 A HN 0.586 nan 8.150 nan 0.000 0.459 440 H N -0.757 118.310 119.070 -0.005 0.000 2.548 440 H HA 0.224 4.779 4.556 -0.001 0.000 0.265 440 H C 1.771 176.971 175.328 -0.213 0.000 0.969 440 H CA 0.510 56.518 56.048 -0.066 0.000 1.155 440 H CB -0.214 29.522 29.762 -0.043 0.000 1.394 440 H HN 0.597 nan 8.280 nan 0.000 0.570 441 G N 1.005 109.551 108.800 -0.422 0.000 2.574 441 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.282 441 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.282 441 G C 0.280 174.805 174.900 -0.626 0.000 1.257 441 G CA 0.536 45.253 45.100 -0.639 0.000 0.956 441 G HN 0.485 nan 8.290 nan 0.000 0.560 442 Y N 1.674 121.902 120.300 -0.120 0.000 2.462 442 Y HA 0.292 4.840 4.550 -0.002 0.000 0.293 442 Y C 2.806 178.712 175.900 0.010 0.000 1.195 442 Y CA 0.982 59.005 58.100 -0.129 0.000 1.276 442 Y CB 0.201 38.432 38.460 -0.381 0.000 1.082 442 Y HN 0.582 nan 8.280 nan 0.000 0.514 443 S N -0.836 114.925 115.700 0.102 0.000 2.515 443 S HA 0.000 4.469 4.470 -0.002 0.000 0.231 443 S C 0.457 175.103 174.600 0.077 0.000 0.987 443 S CA 0.281 58.554 58.200 0.122 0.000 0.936 443 S CB -0.038 63.230 63.200 0.115 0.000 0.766 443 S HN -0.003 nan 8.310 nan 0.000 0.528 444 K N 1.864 122.277 120.400 0.020 0.000 2.413 444 K HA 0.424 4.743 4.320 -0.002 0.000 0.257 444 K C -0.992 175.603 176.600 -0.009 0.000 0.946 444 K CA -0.202 56.023 56.287 -0.103 0.000 0.823 444 K CB 1.730 34.100 32.500 -0.217 0.000 1.109 444 K HN 0.247 nan 8.250 nan 0.000 0.427 445 R N 2.422 122.865 120.500 -0.095 0.000 2.229 445 R HA 0.352 4.691 4.340 -0.002 0.000 0.332 445 R C 0.143 176.367 176.300 -0.126 0.000 0.989 445 R CA -0.245 55.855 56.100 0.000 0.000 0.842 445 R CB 0.489 30.821 30.300 0.054 0.000 1.119 445 R HN 0.503 nan 8.270 nan 0.000 0.456 446 F N 0.275 120.217 119.950 -0.014 0.000 2.678 446 F HA 0.235 4.761 4.527 -0.002 0.000 0.305 446 F C 1.622 177.399 175.800 -0.039 0.000 1.090 446 F CA -0.336 57.666 58.000 0.003 0.000 1.272 446 F CB 0.866 39.962 39.000 0.160 0.000 1.060 446 F HN 0.614 nan 8.300 nan 0.000 0.576 447 G N -0.165 108.697 108.800 0.103 0.000 2.569 447 G HA2 0.358 4.318 3.960 -0.002 0.000 0.249 447 G HA3 0.358 4.318 3.960 -0.002 0.000 0.249 447 G C 0.853 175.783 174.900 0.050 0.000 1.216 447 G CA 0.170 45.284 45.100 0.024 0.000 0.845 447 G HN 0.266 nan 8.290 nan 0.000 0.568 448 A N 0.329 123.171 122.820 0.036 0.000 2.081 448 A HA 0.424 4.743 4.320 -0.002 0.000 0.214 448 A C 0.709 178.334 177.584 0.069 0.000 1.158 448 A CA 0.559 52.637 52.037 0.069 0.000 0.724 448 A CB 0.240 19.291 19.000 0.086 0.000 0.826 448 A HN 0.532 nan 8.150 nan 0.000 0.463 449 V N -0.012 119.928 119.914 0.045 0.000 2.444 449 V HA 0.280 4.399 4.120 -0.002 0.000 0.294 449 V C -0.605 175.514 176.094 0.042 0.000 1.022 449 V CA -0.854 61.474 62.300 0.045 0.000 0.850 449 V CB 1.136 32.969 31.823 0.016 0.000 0.992 449 V HN 0.407 nan 8.190 nan 0.000 0.426 450 Y N 5.079 125.343 120.300 -0.059 0.000 2.346 450 Y HA 0.521 5.070 4.550 -0.002 0.000 0.330 450 Y C -0.193 175.620 175.900 -0.144 0.000 1.178 450 Y CA 0.086 58.131 58.100 -0.091 0.000 1.331 450 Y CB 1.243 39.653 38.460 -0.082 0.000 1.253 450 Y HN 0.389 nan 8.280 nan 0.000 0.529 451 V N 5.990 125.358 119.914 -0.910 0.000 2.483 451 V HA 0.134 4.253 4.120 -0.002 0.000 0.297 451 V C -1.037 174.371 176.094 -1.143 0.000 1.027 451 V CA -1.005 60.808 62.300 -0.811 0.000 0.855 451 V CB 1.579 32.951 31.823 -0.751 0.000 0.995 451 V HN 0.759 nan 8.190 nan 0.000 0.424 452 D N 3.242 123.316 120.400 -0.544 0.000 2.422 452 D HA 0.219 4.858 4.640 -0.002 0.000 0.227 452 D C 0.782 176.903 176.300 -0.298 0.000 1.190 452 D CA 0.089 53.915 54.000 -0.290 0.000 0.905 452 D CB 0.420 41.224 40.800 0.006 0.000 1.034 452 D HN 0.506 nan 8.370 nan 0.000 0.507 453 Y N 2.836 123.027 120.300 -0.180 0.000 2.151 453 Y HA -0.150 4.399 4.550 -0.002 0.000 0.284 453 Y C -0.422 175.391 175.900 -0.144 0.000 1.166 453 Y CA 0.875 58.849 58.100 -0.209 0.000 1.163 453 Y CB -1.178 37.080 38.460 -0.336 0.000 0.974 453 Y HN 0.507 nan 8.280 nan 0.000 0.511 454 P HA -0.148 nan 4.420 nan 0.000 0.218 454 P C 1.434 178.738 177.300 0.006 0.000 1.149 454 P CA 2.317 65.429 63.100 0.020 0.000 0.817 454 P CB -0.091 31.624 31.700 0.024 0.000 0.785 455 T N -6.680 107.872 114.554 -0.004 0.000 3.000 455 T HA 0.351 4.700 4.350 -0.002 0.000 0.248 455 T C 1.620 176.310 174.700 -0.016 0.000 1.034 455 T CA 0.653 62.748 62.100 -0.009 0.000 1.060 455 T CB -0.346 68.519 68.868 -0.006 0.000 0.983 455 T HN 0.180 nan 8.240 nan 0.000 0.482 456 G N 1.300 110.079 108.800 -0.036 0.000 2.176 456 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.253 456 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.253 456 G C 0.205 175.072 174.900 -0.056 0.000 0.979 456 G CA 0.151 45.227 45.100 -0.040 0.000 0.641 456 G HN 0.741 nan 8.290 nan 0.000 0.530 457 T N 1.327 115.851 114.554 -0.050 0.000 2.902 457 T HA 0.441 4.790 4.350 -0.002 0.000 0.301 457 T C 0.725 175.402 174.700 -0.039 0.000 1.012 457 T CA 0.337 62.419 62.100 -0.030 0.000 1.151 457 T CB 0.733 69.600 68.868 -0.002 0.000 0.946 457 T HN 0.426 nan 8.240 nan 0.000 0.542 458 R N 2.484 122.971 120.500 -0.021 0.000 2.407 458 R HA 0.594 4.933 4.340 -0.002 0.000 0.303 458 R C -0.366 175.954 176.300 0.032 0.000 0.981 458 R CA -0.334 55.760 56.100 -0.010 0.000 0.905 458 R CB 0.904 31.194 30.300 -0.017 0.000 1.099 458 R HN 0.580 nan 8.270 nan 0.000 0.459 459 I N 4.499 125.120 120.570 0.084 0.000 2.476 459 I HA 0.307 4.476 4.170 -0.002 0.000 0.281 459 I C -2.301 173.856 176.117 0.066 0.000 1.040 459 I CA -2.437 58.907 61.300 0.073 0.000 1.094 459 I CB 2.187 40.237 38.000 0.084 0.000 1.219 459 I HN 0.288 nan 8.210 nan 0.000 0.450 460 P HA 0.083 nan 4.420 nan 0.000 0.264 460 P C -0.648 176.669 177.300 0.028 0.000 1.193 460 P CA 0.072 63.195 63.100 0.038 0.000 0.763 460 P CB 0.520 32.237 31.700 0.028 0.000 0.810 461 K N 2.044 122.468 120.400 0.041 0.000 2.127 461 K HA 0.444 4.763 4.320 -0.002 0.000 0.240 461 K C 1.483 178.096 176.600 0.022 0.000 1.024 461 K CA -0.559 55.734 56.287 0.010 0.000 0.918 461 K CB 0.355 32.868 32.500 0.021 0.000 1.108 461 K HN 0.266 nan 8.250 nan 0.000 0.485 462 A N 0.856 123.672 122.820 -0.006 0.000 1.940 462 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 462 A C 2.169 179.807 177.584 0.091 0.000 1.176 462 A CA 2.338 54.386 52.037 0.019 0.000 0.631 462 A CB -0.993 17.990 19.000 -0.028 0.000 0.814 462 A HN 0.784 nan 8.150 nan 0.000 0.446 463 S N 0.051 115.799 115.700 0.080 0.000 2.419 463 S HA 0.048 4.517 4.470 -0.002 0.000 0.233 463 S C 2.012 176.786 174.600 0.289 0.000 1.016 463 S CA 1.273 59.574 58.200 0.168 0.000 0.974 463 S CB -0.604 62.653 63.200 0.094 0.000 0.786 463 S HN 0.896 nan 8.310 nan 0.000 0.492 464 A N 2.496 125.433 122.820 0.195 0.000 1.898 464 A HA 0.009 4.328 4.320 -0.002 0.000 0.216 464 A C 2.425 180.124 177.584 0.192 0.000 1.181 464 A CA 1.203 53.361 52.037 0.201 0.000 0.620 464 A CB -0.555 18.518 19.000 0.122 0.000 0.819 464 A HN 0.564 nan 8.150 nan 0.000 0.442 465 R N -2.276 118.315 120.500 0.152 0.000 2.092 465 R HA -0.167 4.172 4.340 -0.002 0.000 0.231 465 R C 2.037 178.417 176.300 0.132 0.000 1.119 465 R CA 1.475 57.639 56.100 0.105 0.000 0.970 465 R CB -0.352 29.995 30.300 0.077 0.000 0.864 465 R HN 0.800 nan 8.270 nan 0.000 0.440 466 W N 0.440 121.757 121.300 0.028 0.000 2.379 466 W HA -0.234 4.424 4.660 -0.004 0.000 0.307 466 W C 2.001 178.541 176.519 0.036 0.000 1.200 466 W CA 1.141 58.499 57.345 0.022 0.000 1.297 466 W CB -0.453 29.031 29.460 0.040 0.000 1.140 466 W HN 0.025 nan 8.180 nan 0.000 0.507 467 Y N 1.355 121.743 120.300 0.147 0.000 2.224 467 Y HA -0.146 4.402 4.550 -0.002 0.000 0.289 467 Y C 2.355 178.080 175.900 -0.292 0.000 1.146 467 Y CA 2.265 60.294 58.100 -0.119 0.000 1.182 467 Y CB -1.127 37.446 38.460 0.187 0.000 0.983 467 Y HN 0.024 nan 8.280 nan 0.000 0.524 468 A N -0.146 122.575 122.820 -0.165 0.000 1.940 468 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 468 A C 2.128 179.484 177.584 -0.380 0.000 1.176 468 A CA 2.010 53.890 52.037 -0.261 0.000 0.631 468 A CB -0.741 18.196 19.000 -0.106 0.000 0.814 468 A HN 0.502 nan 8.150 nan 0.000 0.446 469 E N -0.132 119.835 120.200 -0.389 0.000 2.072 469 E HA -0.096 4.253 4.350 -0.002 0.000 0.191 469 E C 1.813 178.064 176.600 -0.581 0.000 0.985 469 E CA 1.464 57.617 56.400 -0.412 0.000 0.801 469 E CB -0.372 29.105 29.700 -0.372 0.000 0.750 469 E HN 0.258 nan 8.360 nan 0.000 0.452 470 V N 0.783 120.190 119.914 -0.845 0.000 2.343 470 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 470 V C 2.350 177.681 176.094 -1.272 0.000 1.051 470 V CA 1.794 63.464 62.300 -1.051 0.000 1.036 470 V CB -0.902 30.148 31.823 -1.289 0.000 0.654 470 V HN 0.436 nan 8.190 nan 0.000 0.451 471 A N -0.690 121.378 122.820 -1.252 0.000 1.969 471 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 471 A C 2.372 179.609 177.584 -0.578 0.000 1.169 471 A CA 1.173 52.536 52.037 -1.123 0.000 0.635 471 A CB -0.354 18.175 19.000 -0.784 0.000 0.810 471 A HN 0.373 nan 8.150 nan 0.000 0.445 472 R N -0.719 119.513 120.500 -0.448 0.000 2.161 472 R HA -0.035 4.304 4.340 -0.002 0.000 0.213 472 R C 2.135 178.310 176.300 -0.208 0.000 1.055 472 R CA 1.731 57.678 56.100 -0.254 0.000 0.996 472 R CB -0.333 29.843 30.300 -0.207 0.000 0.901 472 R HN 0.745 nan 8.270 nan 0.000 0.456 473 T N -4.583 109.806 114.554 -0.275 0.000 3.023 473 T HA 0.147 4.496 4.350 -0.002 0.000 0.249 473 T C 1.386 176.010 174.700 -0.127 0.000 1.050 473 T CA 0.819 62.811 62.100 -0.181 0.000 1.088 473 T CB 0.593 69.346 68.868 -0.191 0.000 0.946 473 T HN 0.283 nan 8.240 nan 0.000 0.480 474 G N 0.912 109.574 108.800 -0.230 0.000 2.148 474 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.254 474 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.254 474 G C 0.002 174.948 174.900 0.076 0.000 0.981 474 G CA 0.135 45.242 45.100 0.012 0.000 0.670 474 G HN 0.816 nan 8.290 nan 0.000 0.528 475 V N 0.621 120.475 119.914 -0.101 0.000 2.513 475 V HA 0.710 4.829 4.120 -0.002 0.000 0.299 475 V C 0.118 176.138 176.094 -0.122 0.000 1.035 475 V CA -0.916 61.363 62.300 -0.035 0.000 0.889 475 V CB 1.841 33.626 31.823 -0.064 0.000 0.988 475 V HN 0.394 nan 8.190 nan 0.000 0.440 476 L N 8.728 129.958 121.223 0.011 0.000 2.262 476 L HA 0.566 4.905 4.340 -0.002 0.000 0.288 476 L C -1.235 175.647 176.870 0.020 0.000 1.035 476 L CA -1.296 53.550 54.840 0.009 0.000 0.820 476 L CB 1.585 43.771 42.059 0.213 0.000 1.204 476 L HN 0.406 nan 8.230 nan 0.000 0.424 477 P HA 0.106 nan 4.420 nan 0.000 0.219 477 P C 0.274 177.643 177.300 0.116 0.000 1.150 477 P CA 1.431 64.569 63.100 0.063 0.000 0.814 477 P CB 0.339 32.086 31.700 0.080 0.000 0.787 478 T N 0.000 114.677 114.554 0.205 0.000 3.816 478 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 478 T CA 0.000 nan 62.100 nan 0.000 1.349 478 T CB 0.000 nan 68.868 nan 0.000 0.612 478 T HN 0.000 nan 8.240 nan 0.000 0.658