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 1g5g_1_C DATA FIRST_RESID 33 DATA SEQUENCE DGRPLAAAGI VVTGDKAVNI YTSSQTGSII IKLLPNMPKD KEAcAKAPLE DATA SEQUENCE AYNRTLTTLL TPLGDSIRRI QESXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGL SQLAVAVGKM DATA SEQUENCE QQFVNDQFNK TAQELDcIKI TQQVGVELNL YLTELTTVFG PQITSPALTQ DATA SEQUENCE LTIQALYNLA GGNMDYLLTK LGVGNNQLSS LISSGLITGN PILYDSQTQL DATA SEQUENCE LGIQVTLPSV GNLNNMRATY LETLSVSTTK GFASALVPKV VTQVGSVIEE DATA SEQUENCE LDTSYcIETD LDLYcTRIVT FPMSPGIYSc LSGNTSAcMY SKTEGALTTP DATA SEQUENCE YMTLKGSVIA NcKMTTcRcA DPPGIISQNY GEAVSLIDRQ ScNILSLDGI DATA SEQUENCE TLRLSGEFDA TYQKNISIQD SQ 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.319 176.300 0.032 0.000 2.045 33 D CA 0.000 54.019 54.000 0.032 0.000 0.868 33 D CB 0.000 40.819 40.800 0.031 0.000 0.688 34 G N 1.128 109.945 108.800 0.028 0.000 2.645 34 G HA2 -0.275 3.685 3.960 0.000 0.000 0.239 34 G HA3 -0.275 3.685 3.960 0.000 0.000 0.239 34 G C -0.278 174.639 174.900 0.027 0.000 1.331 34 G CA -0.157 44.959 45.100 0.026 0.000 0.890 34 G HN 0.219 nan 8.290 nan 0.000 0.572 35 R N 0.567 121.083 120.500 0.026 0.000 2.648 35 R HA 0.274 4.615 4.340 0.000 0.000 0.341 35 R C -1.643 174.674 176.300 0.030 0.000 1.154 35 R CA -0.487 55.630 56.100 0.028 0.000 1.228 35 R CB 1.432 31.746 30.300 0.025 0.000 1.311 35 R HN 0.440 nan 8.270 nan 0.000 0.659 36 P HA -0.029 nan 4.420 nan 0.000 0.234 36 P C 1.056 178.382 177.300 0.042 0.000 1.175 36 P CA 0.525 63.646 63.100 0.035 0.000 0.801 36 P CB 0.343 32.063 31.700 0.033 0.000 0.891 37 L N -3.931 117.318 121.223 0.043 0.000 2.599 37 L HA 0.445 4.785 4.340 0.000 0.000 0.230 37 L C 2.069 178.967 176.870 0.046 0.000 1.141 37 L CA 0.689 55.559 54.840 0.049 0.000 0.877 37 L CB -1.047 41.037 42.059 0.042 0.000 1.009 37 L HN -0.238 nan 8.230 nan 0.000 0.447 38 A N 1.014 123.858 122.820 0.040 0.000 2.067 38 A HA 0.152 4.472 4.320 0.000 0.000 0.219 38 A C 2.471 180.081 177.584 0.042 0.000 1.158 38 A CA 1.325 53.383 52.037 0.036 0.000 0.661 38 A CB -0.379 18.638 19.000 0.029 0.000 0.801 38 A HN 0.559 nan 8.150 nan 0.000 0.452 39 A N -0.643 122.206 122.820 0.049 0.000 2.067 39 A HA 0.401 4.722 4.320 0.000 0.000 0.217 39 A C 2.100 179.736 177.584 0.086 0.000 1.156 39 A CA 1.278 53.347 52.037 0.054 0.000 0.683 39 A CB -0.450 18.580 19.000 0.050 0.000 0.808 39 A HN 0.919 nan 8.150 nan 0.000 0.455 40 A N -1.956 120.928 122.820 0.107 0.000 2.275 40 A HA 0.439 4.759 4.320 0.000 0.000 0.212 40 A C 1.709 179.395 177.584 0.170 0.000 1.201 40 A CA 1.151 53.302 52.037 0.190 0.000 0.843 40 A CB -0.574 18.530 19.000 0.173 0.000 0.873 40 A HN 1.698 nan 8.150 nan 0.000 0.492 41 G N -1.200 107.656 108.800 0.094 0.000 2.194 41 G HA2 -0.187 3.773 3.960 0.000 0.000 0.236 41 G HA3 -0.187 3.773 3.960 0.000 0.000 0.236 41 G C -0.038 174.870 174.900 0.012 0.000 0.987 41 G CA 0.086 45.222 45.100 0.059 0.000 0.635 41 G HN 0.355 nan 8.290 nan 0.000 0.520 42 I N 1.867 122.440 120.570 0.005 0.000 2.347 42 I HA 0.451 4.621 4.170 0.000 0.000 0.294 42 I C 0.741 176.866 176.117 0.014 0.000 1.090 42 I CA -0.266 61.031 61.300 -0.005 0.000 1.314 42 I CB 1.280 39.275 38.000 -0.009 0.000 1.423 42 I HN -0.036 nan 8.210 nan 0.000 0.503 43 V N 7.705 127.628 119.914 0.016 0.000 2.567 43 V HA 0.311 4.431 4.120 0.000 0.000 0.289 43 V C -0.026 176.086 176.094 0.031 0.000 1.049 43 V CA -0.613 61.702 62.300 0.025 0.000 0.969 43 V CB 2.066 33.905 31.823 0.026 0.000 0.995 43 V HN 0.339 nan 8.190 nan 0.000 0.471 44 V N 6.081 126.016 119.914 0.035 0.000 2.320 44 V HA 0.146 4.266 4.120 0.000 0.000 0.265 44 V C 1.392 177.514 176.094 0.047 0.000 1.048 44 V CA 0.468 62.796 62.300 0.046 0.000 0.865 44 V CB 1.018 32.866 31.823 0.043 0.000 1.043 44 V HN 1.148 nan 8.190 nan 0.000 0.474 45 T N 1.625 116.217 114.554 0.063 0.000 2.867 45 T HA 0.176 4.526 4.350 0.000 0.000 0.268 45 T C 0.835 175.543 174.700 0.013 0.000 1.057 45 T CA 0.834 62.958 62.100 0.040 0.000 1.136 45 T CB 0.164 69.063 68.868 0.051 0.000 0.874 45 T HN 0.925 nan 8.240 nan 0.000 0.466 46 G N -0.089 108.741 108.800 0.051 0.000 2.579 46 G HA2 0.467 4.427 3.960 0.000 0.000 0.292 46 G HA3 0.467 4.427 3.960 0.000 0.000 0.292 46 G C -2.519 172.434 174.900 0.089 0.000 1.484 46 G CA -0.564 44.539 45.100 0.005 0.000 0.813 46 G HN 0.226 nan 8.290 nan 0.000 0.515 47 D N 0.094 120.521 120.400 0.045 0.000 2.649 47 D HA 0.606 5.246 4.640 0.000 0.000 0.249 47 D C -0.773 175.552 176.300 0.042 0.000 1.112 47 D CA -0.210 53.832 54.000 0.069 0.000 0.850 47 D CB 1.994 42.817 40.800 0.038 0.000 1.399 47 D HN 0.409 nan 8.370 nan 0.000 0.503 48 K N 1.329 121.771 120.400 0.069 0.000 2.532 48 K HA 0.684 5.004 4.320 0.000 0.000 0.265 48 K C -0.610 175.995 176.600 0.009 0.000 0.948 48 K CA -0.978 55.326 56.287 0.029 0.000 0.842 48 K CB 2.095 34.623 32.500 0.046 0.000 1.392 48 K HN 0.432 nan 8.250 nan 0.000 0.436 49 A N 1.060 123.860 122.820 -0.033 0.000 2.280 49 A HA 0.655 4.975 4.320 0.000 0.000 0.268 49 A C -0.500 177.038 177.584 -0.077 0.000 1.111 49 A CA -0.355 51.651 52.037 -0.052 0.000 0.814 49 A CB 0.545 19.505 19.000 -0.067 0.000 1.093 49 A HN 0.328 nan 8.150 nan 0.000 0.498 50 V N 1.172 121.040 119.914 -0.077 0.000 2.841 50 V HA 0.478 4.598 4.120 0.000 0.000 0.310 50 V C -0.615 175.435 176.094 -0.072 0.000 1.090 50 V CA -0.836 61.417 62.300 -0.079 0.000 0.930 50 V CB 1.916 33.711 31.823 -0.046 0.000 1.014 50 V HN 1.044 nan 8.190 nan 0.000 0.425 51 N N 3.507 122.170 118.700 -0.061 0.000 2.396 51 N HA 0.578 5.318 4.740 0.000 0.000 0.275 51 N C -1.768 173.803 175.510 0.101 0.000 1.218 51 N CA -0.867 52.190 53.050 0.012 0.000 0.812 51 N CB 2.616 41.116 38.487 0.022 0.000 1.592 51 N HN 0.301 nan 8.380 nan 0.000 0.480 52 I N 1.222 121.854 120.570 0.103 0.000 2.566 52 I HA 0.421 4.591 4.170 0.000 0.000 0.303 52 I C -0.358 175.884 176.117 0.207 0.000 0.983 52 I CA -0.381 60.974 61.300 0.092 0.000 1.235 52 I CB 0.512 38.519 38.000 0.011 0.000 1.386 52 I HN 0.632 nan 8.210 nan 0.000 0.494 53 Y N 1.181 121.526 120.300 0.075 0.000 2.638 53 Y HA 0.742 5.292 4.550 0.000 0.000 0.335 53 Y C -1.192 174.732 175.900 0.040 0.000 1.155 53 Y CA -1.053 57.090 58.100 0.071 0.000 1.046 53 Y CB 1.665 40.190 38.460 0.108 0.000 1.303 53 Y HN 0.415 nan 8.280 nan 0.000 0.460 54 T N 1.822 116.508 114.554 0.220 0.000 3.293 54 T HA 0.220 4.570 4.350 0.000 0.000 0.320 54 T C -0.948 173.850 174.700 0.163 0.000 0.995 54 T CA -0.841 61.313 62.100 0.091 0.000 1.041 54 T CB 1.091 69.967 68.868 0.013 0.000 1.058 54 T HN 0.662 nan 8.240 nan 0.000 0.453 55 S N 2.334 118.145 115.700 0.184 0.000 3.988 55 S HA 0.027 4.497 4.470 0.000 0.000 0.180 55 S C 1.746 176.383 174.600 0.063 0.000 1.242 55 S CA -0.081 58.192 58.200 0.121 0.000 0.947 55 S CB -0.454 62.818 63.200 0.120 0.000 1.519 55 S HN 0.821 nan 8.310 nan 0.000 0.439 56 S N 0.877 116.607 115.700 0.050 0.000 2.427 56 S HA 0.088 4.558 4.470 0.000 0.000 0.224 56 S C 0.767 175.378 174.600 0.019 0.000 1.047 56 S CA -0.251 57.966 58.200 0.029 0.000 0.953 56 S CB -0.115 63.098 63.200 0.023 0.000 0.824 56 S HN 0.512 nan 8.310 nan 0.000 0.502 57 Q N 1.610 121.418 119.800 0.014 0.000 2.432 57 Q HA 0.345 4.685 4.340 0.000 0.000 0.264 57 Q C -0.082 175.921 176.000 0.005 0.000 1.035 57 Q CA 0.740 56.545 55.803 0.003 0.000 0.908 57 Q CB 0.607 29.339 28.738 -0.011 0.000 1.280 57 Q HN 0.564 nan 8.270 nan 0.000 0.455 58 T N -1.608 112.949 114.554 0.004 0.000 2.932 58 T HA 0.700 5.050 4.350 0.000 0.000 0.318 58 T C -0.900 173.806 174.700 0.011 0.000 1.265 58 T CA -0.130 61.975 62.100 0.008 0.000 1.036 58 T CB 1.945 70.820 68.868 0.012 0.000 1.209 58 T HN 0.713 nan 8.240 nan 0.000 0.484 59 G N 1.044 109.853 108.800 0.015 0.000 2.692 59 G HA2 0.678 4.638 3.960 0.000 0.000 0.291 59 G HA3 0.678 4.638 3.960 0.000 0.000 0.291 59 G C -1.087 173.829 174.900 0.027 0.000 1.423 59 G CA -0.425 44.687 45.100 0.021 0.000 0.843 59 G HN 1.465 nan 8.290 nan 0.000 0.486 60 S N -0.465 115.254 115.700 0.031 0.000 2.571 60 S HA 0.731 5.201 4.470 0.000 0.000 0.284 60 S C -0.745 173.878 174.600 0.039 0.000 1.128 60 S CA -0.697 57.522 58.200 0.032 0.000 0.970 60 S CB 1.462 64.675 63.200 0.023 0.000 1.039 60 S HN 0.604 nan 8.310 nan 0.000 0.485 61 I N 3.330 123.926 120.570 0.044 0.000 2.437 61 I HA 0.512 4.682 4.170 0.000 0.000 0.298 61 I C -0.426 175.685 176.117 -0.010 0.000 0.984 61 I CA -0.926 60.403 61.300 0.048 0.000 1.214 61 I CB 1.718 39.785 38.000 0.112 0.000 1.365 61 I HN 0.745 nan 8.210 nan 0.000 0.469 62 I N 7.302 127.861 120.570 -0.019 0.000 2.521 62 I HA 0.416 4.586 4.170 0.000 0.000 0.277 62 I C -0.585 175.496 176.117 -0.060 0.000 1.054 62 I CA -0.407 60.869 61.300 -0.040 0.000 1.117 62 I CB 0.498 38.494 38.000 -0.006 0.000 1.217 62 I HN 0.487 nan 8.210 nan 0.000 0.469 63 I N 6.628 127.107 120.570 -0.151 0.000 2.696 63 I HA 0.133 4.304 4.170 0.000 0.000 0.284 63 I C 0.220 176.319 176.117 -0.030 0.000 1.129 63 I CA 0.032 61.233 61.300 -0.165 0.000 1.410 63 I CB 0.574 38.327 38.000 -0.413 0.000 1.399 63 I HN 0.468 nan 8.210 nan 0.000 0.579 64 K N 5.748 126.181 120.400 0.056 0.000 2.530 64 K HA 0.330 4.650 4.320 0.000 0.000 0.230 64 K C 0.492 177.227 176.600 0.225 0.000 1.002 64 K CA -0.334 56.017 56.287 0.107 0.000 1.014 64 K CB 1.130 33.681 32.500 0.084 0.000 1.286 64 K HN 0.506 nan 8.250 nan 0.000 0.480 65 L N 1.703 123.047 121.223 0.201 0.000 2.079 65 L HA -0.126 4.215 4.340 0.000 0.000 0.210 65 L C 0.709 177.873 176.870 0.491 0.000 1.081 65 L CA 1.165 56.180 54.840 0.292 0.000 0.752 65 L CB -0.311 41.838 42.059 0.150 0.000 0.896 65 L HN 0.434 nan 8.230 nan 0.000 0.433 66 L N 2.310 123.727 121.223 0.323 0.000 2.278 66 L HA 0.253 4.593 4.340 0.000 0.000 0.287 66 L C -1.760 175.168 176.870 0.096 0.000 1.072 66 L CA -1.902 53.087 54.840 0.247 0.000 0.819 66 L CB 0.495 42.655 42.059 0.167 0.000 1.176 66 L HN -0.059 nan 8.230 nan 0.000 0.435 67 P HA -0.012 nan 4.420 nan 0.000 0.270 67 P C -0.866 176.359 177.300 -0.125 0.000 1.223 67 P CA -0.421 62.551 63.100 -0.214 0.000 0.785 67 P CB 0.610 32.091 31.700 -0.365 0.000 0.923 68 N N 2.373 120.997 118.700 -0.127 0.000 2.399 68 N HA 0.109 4.849 4.740 0.000 0.000 0.259 68 N C 0.422 175.883 175.510 -0.082 0.000 1.160 68 N CA 0.127 53.130 53.050 -0.078 0.000 0.946 68 N CB 0.073 38.521 38.487 -0.066 0.000 1.156 68 N HN 0.345 nan 8.380 nan 0.000 0.489 69 M N 2.218 121.780 119.600 -0.064 0.000 2.227 69 M HA 0.381 4.861 4.480 0.000 0.000 0.316 69 M C -1.687 174.587 176.300 -0.043 0.000 1.144 69 M CA -1.774 53.491 55.300 -0.058 0.000 1.121 69 M CB -0.643 31.929 32.600 -0.047 0.000 1.440 69 M HN 0.229 nan 8.290 nan 0.000 0.473 70 P HA 0.318 nan 4.420 nan 0.000 0.281 70 P C -1.015 176.272 177.300 -0.022 0.000 1.249 70 P CA -0.531 62.552 63.100 -0.029 0.000 0.810 70 P CB 0.411 32.094 31.700 -0.029 0.000 1.008 71 K N 1.115 121.505 120.400 -0.018 0.000 2.436 71 K HA -0.004 4.317 4.320 0.000 0.000 0.275 71 K C 0.104 176.697 176.600 -0.012 0.000 0.999 71 K CA -0.020 56.258 56.287 -0.013 0.000 0.980 71 K CB -0.181 32.312 32.500 -0.011 0.000 0.919 71 K HN 0.467 nan 8.250 nan 0.000 0.484 72 D N 2.432 122.826 120.400 -0.009 0.000 2.781 72 D HA -0.192 4.448 4.640 0.000 0.000 0.221 72 D C -0.410 175.885 176.300 -0.008 0.000 1.224 72 D CA 1.382 55.378 54.000 -0.007 0.000 0.625 72 D CB -0.355 40.441 40.800 -0.006 0.000 0.987 72 D HN 0.471 nan 8.370 nan 0.000 0.402 73 K N -0.216 120.178 120.400 -0.010 0.000 2.895 73 K HA 0.036 4.356 4.320 0.000 0.000 0.200 73 K C 1.336 177.930 176.600 -0.010 0.000 1.133 73 K CA -0.216 56.065 56.287 -0.010 0.000 1.060 73 K CB 0.913 33.405 32.500 -0.012 0.000 0.735 73 K HN 0.168 nan 8.250 nan 0.000 0.451 74 E N 1.107 121.303 120.200 -0.008 0.000 2.140 74 E HA -0.041 4.309 4.350 0.000 0.000 0.191 74 E C 1.721 178.319 176.600 -0.002 0.000 0.973 74 E CA 0.944 57.340 56.400 -0.007 0.000 0.829 74 E CB 0.106 29.803 29.700 -0.005 0.000 0.781 74 E HN 0.231 nan 8.360 nan 0.000 0.466 75 A N 1.441 124.260 122.820 -0.001 0.000 1.929 75 A HA -0.310 4.010 4.320 0.000 0.000 0.221 75 A C 2.500 180.085 177.584 0.002 0.000 1.211 75 A CA 2.097 54.135 52.037 0.002 0.000 0.657 75 A CB -1.339 17.662 19.000 0.001 0.000 0.827 75 A HN 0.587 nan 8.150 nan 0.000 0.462 76 c N -1.461 117.139 118.600 0.000 0.000 2.489 76 c HA 0.197 4.767 4.570 0.000 0.000 0.279 76 c C 3.271 177.361 174.090 0.000 0.000 1.266 76 c CA 0.606 56.935 56.329 0.001 0.000 1.707 76 c CB -1.458 41.051 42.510 -0.002 0.000 2.059 76 c HN 0.739 nan 8.230 nan 0.000 0.481 77 A N 0.294 123.112 122.820 -0.004 0.000 2.121 77 A HA -0.173 4.147 4.320 0.000 0.000 0.218 77 A C 2.115 179.700 177.584 0.000 0.000 1.154 77 A CA 1.624 53.656 52.037 -0.008 0.000 0.679 77 A CB -0.562 18.427 19.000 -0.019 0.000 0.795 77 A HN 0.697 nan 8.150 nan 0.000 0.458 78 K N -0.016 120.387 120.400 0.006 0.000 2.103 78 K HA -0.148 4.173 4.320 0.000 0.000 0.207 78 K C 2.101 178.715 176.600 0.023 0.000 1.048 78 K CA 1.244 57.540 56.287 0.014 0.000 0.930 78 K CB -0.319 32.189 32.500 0.013 0.000 0.716 78 K HN 0.423 nan 8.250 nan 0.000 0.444 79 A N 1.374 124.206 122.820 0.020 0.000 1.851 79 A HA -0.094 4.226 4.320 0.000 0.000 0.216 79 A C -0.500 177.106 177.584 0.037 0.000 1.195 79 A CA 1.435 53.487 52.037 0.026 0.000 0.622 79 A CB -1.572 17.440 19.000 0.021 0.000 0.831 79 A HN 0.312 nan 8.150 nan 0.000 0.444 80 P HA -0.073 nan 4.420 nan 0.000 0.216 80 P C 1.657 179.004 177.300 0.079 0.000 1.153 80 P CA 0.622 63.752 63.100 0.051 0.000 0.844 80 P CB -0.095 31.623 31.700 0.031 0.000 0.787 81 L N 0.108 121.361 121.223 0.050 0.000 2.013 81 L HA -0.242 4.098 4.340 0.000 0.000 0.212 81 L C 2.349 179.300 176.870 0.135 0.000 1.073 81 L CA 2.021 56.903 54.840 0.069 0.000 0.753 81 L CB -1.037 41.040 42.059 0.030 0.000 0.890 81 L HN -0.148 nan 8.230 nan 0.000 0.432 82 E N -0.499 119.756 120.200 0.091 0.000 2.033 82 E HA -0.270 4.081 4.350 0.000 0.000 0.199 82 E C 2.151 178.811 176.600 0.100 0.000 1.011 82 E CA 1.790 58.241 56.400 0.085 0.000 0.815 82 E CB -0.547 29.186 29.700 0.055 0.000 0.755 82 E HN 0.587 nan 8.360 nan 0.000 0.451 83 A N -0.216 122.662 122.820 0.097 0.000 1.873 83 A HA -0.268 4.052 4.320 0.000 0.000 0.218 83 A C 2.259 179.913 177.584 0.117 0.000 1.193 83 A CA 2.030 54.121 52.037 0.090 0.000 0.629 83 A CB -1.285 17.766 19.000 0.085 0.000 0.826 83 A HN 0.537 nan 8.150 nan 0.000 0.447 84 Y N 1.046 121.365 120.300 0.031 0.000 2.049 84 Y HA -0.298 4.252 4.550 0.000 0.000 0.277 84 Y C 2.216 178.140 175.900 0.040 0.000 1.143 84 Y CA 2.494 60.617 58.100 0.037 0.000 1.115 84 Y CB -0.656 37.834 38.460 0.051 0.000 0.975 84 Y HN 0.410 nan 8.280 nan 0.000 0.487 85 N N 0.195 119.079 118.700 0.305 0.000 2.503 85 N HA -0.210 4.530 4.740 0.000 0.000 0.189 85 N C 1.838 177.369 175.510 0.034 0.000 1.048 85 N CA 1.183 54.330 53.050 0.162 0.000 0.905 85 N CB -0.271 38.333 38.487 0.194 0.000 0.951 85 N HN 0.484 nan 8.380 nan 0.000 0.446 86 R N -0.748 119.763 120.500 0.019 0.000 2.048 86 R HA -0.027 4.313 4.340 0.000 0.000 0.224 86 R C 2.213 178.488 176.300 -0.042 0.000 1.163 86 R CA 1.772 57.873 56.100 0.002 0.000 0.956 86 R CB -0.759 29.551 30.300 0.017 0.000 0.849 86 R HN 0.395 nan 8.270 nan 0.000 0.435 87 T N -0.006 114.503 114.554 -0.075 0.000 2.778 87 T HA -0.182 4.168 4.350 0.000 0.000 0.269 87 T C 1.996 176.606 174.700 -0.151 0.000 1.050 87 T CA 1.371 63.409 62.100 -0.103 0.000 1.137 87 T CB -0.463 68.337 68.868 -0.114 0.000 0.860 87 T HN 0.188 nan 8.240 nan 0.000 0.468 88 L N 1.498 122.584 121.223 -0.228 0.000 1.971 88 L HA -0.153 4.187 4.340 0.000 0.000 0.215 88 L C 3.377 180.196 176.870 -0.086 0.000 1.072 88 L CA 2.417 57.123 54.840 -0.224 0.000 0.758 88 L CB -1.182 40.740 42.059 -0.229 0.000 0.889 88 L HN 0.607 nan 8.230 nan 0.000 0.433 89 T N -4.635 109.918 114.554 -0.001 0.000 2.788 89 T HA -0.195 4.155 4.350 0.000 0.000 0.268 89 T C 1.760 176.479 174.700 0.031 0.000 1.044 89 T CA 1.800 63.950 62.100 0.083 0.000 1.139 89 T CB -0.595 68.323 68.868 0.083 0.000 0.867 89 T HN 0.216 nan 8.240 nan 0.000 0.454 90 T N 1.641 116.187 114.554 -0.012 0.000 2.699 90 T HA -0.016 4.334 4.350 0.000 0.000 0.268 90 T C 1.682 176.361 174.700 -0.035 0.000 1.036 90 T CA 1.452 63.541 62.100 -0.019 0.000 1.147 90 T CB -0.462 68.387 68.868 -0.032 0.000 0.862 90 T HN 0.214 nan 8.240 nan 0.000 0.446 91 L N 0.483 121.664 121.223 -0.069 0.000 2.034 91 L HA 0.228 4.568 4.340 0.000 0.000 0.203 91 L C 2.114 178.911 176.870 -0.122 0.000 1.074 91 L CA 1.484 56.266 54.840 -0.096 0.000 0.748 91 L CB -0.525 41.456 42.059 -0.130 0.000 0.905 91 L HN 0.228 nan 8.230 nan 0.000 0.439 92 L N -1.390 119.715 121.223 -0.197 0.000 2.376 92 L HA -0.126 4.214 4.340 0.000 0.000 0.219 92 L C 2.210 178.995 176.870 -0.142 0.000 1.133 92 L CA 0.806 55.419 54.840 -0.377 0.000 0.816 92 L CB -1.093 40.357 42.059 -1.015 0.000 0.933 92 L HN 0.301 nan 8.230 nan 0.000 0.449 93 T N 0.656 115.255 114.554 0.076 0.000 2.665 93 T HA -0.122 4.228 4.350 0.000 0.000 0.268 93 T C -0.331 174.424 174.700 0.092 0.000 1.035 93 T CA 1.661 63.863 62.100 0.170 0.000 1.151 93 T CB -0.879 68.053 68.868 0.107 0.000 0.862 93 T HN 0.270 nan 8.240 nan 0.000 0.438 94 P HA -0.042 nan 4.420 nan 0.000 0.213 94 P C 1.811 179.121 177.300 0.016 0.000 1.170 94 P CA 0.538 63.647 63.100 0.016 0.000 0.898 94 P CB -0.259 31.438 31.700 -0.005 0.000 0.787 95 L N -0.052 121.160 121.223 -0.018 0.000 2.021 95 L HA -0.194 4.147 4.340 0.000 0.000 0.215 95 L C 2.153 179.039 176.870 0.027 0.000 1.074 95 L CA 2.877 57.700 54.840 -0.029 0.000 0.760 95 L CB -1.776 40.221 42.059 -0.103 0.000 0.889 95 L HN 0.088 nan 8.230 nan 0.000 0.433 96 G N -0.745 108.119 108.800 0.106 0.000 2.442 96 G HA2 -0.374 3.587 3.960 0.000 0.000 0.219 96 G HA3 -0.374 3.587 3.960 0.000 0.000 0.219 96 G C 1.232 176.204 174.900 0.120 0.000 1.141 96 G CA 1.001 46.245 45.100 0.240 0.000 0.763 96 G HN 0.543 nan 8.290 nan 0.000 0.554 97 D N 0.947 121.398 120.400 0.086 0.000 2.078 97 D HA -0.166 4.474 4.640 0.000 0.000 0.193 97 D C 2.856 179.175 176.300 0.033 0.000 0.990 97 D CA 2.091 56.120 54.000 0.047 0.000 0.827 97 D CB -0.253 40.568 40.800 0.036 0.000 0.975 97 D HN 0.336 nan 8.370 nan 0.000 0.451 98 S N 0.176 115.892 115.700 0.026 0.000 2.374 98 S HA -0.222 4.248 4.470 0.000 0.000 0.227 98 S C 2.333 176.945 174.600 0.019 0.000 1.037 98 S CA 1.251 59.461 58.200 0.017 0.000 1.024 98 S CB -0.983 62.223 63.200 0.009 0.000 0.861 98 S HN 0.423 nan 8.310 nan 0.000 0.456 99 I N 2.033 122.619 120.570 0.027 0.000 2.151 99 I HA -0.256 3.914 4.170 0.000 0.000 0.243 99 I C 3.082 179.213 176.117 0.024 0.000 1.080 99 I CA 1.916 63.233 61.300 0.028 0.000 1.339 99 I CB -0.507 37.519 38.000 0.043 0.000 1.039 99 I HN 0.350 nan 8.210 nan 0.000 0.409 100 R N 1.514 122.030 120.500 0.026 0.000 2.070 100 R HA -0.184 4.157 4.340 0.000 0.000 0.232 100 R C 2.539 178.847 176.300 0.013 0.000 1.138 100 R CA 1.644 57.754 56.100 0.017 0.000 0.936 100 R CB -0.231 30.078 30.300 0.015 0.000 0.839 100 R HN 0.272 nan 8.270 nan 0.000 0.429 101 R N 0.177 120.684 120.500 0.013 0.000 2.113 101 R HA -0.188 4.152 4.340 0.000 0.000 0.244 101 R C 2.420 178.725 176.300 0.008 0.000 1.142 101 R CA 2.209 58.315 56.100 0.009 0.000 0.953 101 R CB -0.602 29.703 30.300 0.009 0.000 0.860 101 R HN 0.357 nan 8.270 nan 0.000 0.438 102 I N 0.829 121.404 120.570 0.010 0.000 2.179 102 I HA -0.286 3.884 4.170 0.000 0.000 0.242 102 I C 2.413 178.535 176.117 0.008 0.000 1.088 102 I CA 1.430 62.735 61.300 0.009 0.000 1.357 102 I CB -0.351 37.654 38.000 0.009 0.000 1.051 102 I HN 0.224 nan 8.210 nan 0.000 0.409 103 Q N 0.409 120.215 119.800 0.010 0.000 2.291 103 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 103 Q C 1.951 177.955 176.000 0.007 0.000 0.976 103 Q CA 0.929 56.738 55.803 0.009 0.000 0.875 103 Q CB -0.045 28.700 28.738 0.010 0.000 0.927 103 Q HN 0.464 nan 8.270 nan 0.000 0.450 104 E N 0.565 120.769 120.200 0.006 0.000 2.150 104 E HA -0.036 4.314 4.350 0.000 0.000 0.193 104 E C 0.843 177.445 176.600 0.004 0.000 0.985 104 E CA 0.376 56.779 56.400 0.005 0.000 0.814 104 E CB -0.006 29.696 29.700 0.004 0.000 0.752 104 E HN 0.159 nan 8.360 nan 0.000 0.466 172 L N 1.951 123.174 121.223 -0.001 0.000 1.997 172 L HA -0.091 4.249 4.340 0.000 0.000 0.216 172 L C 2.593 179.463 176.870 0.001 0.000 1.074 172 L CA 2.997 57.837 54.840 0.001 0.000 0.763 172 L CB -0.801 41.258 42.059 0.001 0.000 0.890 172 L HN 0.561 nan 8.230 nan 0.000 0.434 173 S N -1.227 114.473 115.700 0.001 0.000 2.368 173 S HA -0.245 4.225 4.470 0.000 0.000 0.224 173 S C 1.953 176.553 174.600 0.000 0.000 1.029 173 S CA 1.636 59.836 58.200 0.001 0.000 0.988 173 S CB -0.175 63.025 63.200 0.001 0.000 0.838 173 S HN 0.612 nan 8.310 nan 0.000 0.462 174 Q N 0.370 120.169 119.800 -0.001 0.000 1.993 174 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 174 Q C 2.378 178.376 176.000 -0.004 0.000 0.984 174 Q CA 1.823 57.624 55.803 -0.003 0.000 0.837 174 Q CB -0.481 28.254 28.738 -0.004 0.000 0.902 174 Q HN 0.673 nan 8.270 nan 0.000 0.423 175 L N 0.439 121.660 121.223 -0.004 0.000 2.191 175 L HA -0.094 4.247 4.340 0.000 0.000 0.212 175 L C 2.278 179.147 176.870 -0.002 0.000 1.103 175 L CA 1.475 56.312 54.840 -0.004 0.000 0.769 175 L CB -0.436 41.621 42.059 -0.004 0.000 0.908 175 L HN 0.313 nan 8.230 nan 0.000 0.438 176 A N -0.514 122.306 122.820 0.001 0.000 2.024 176 A HA -0.160 4.160 4.320 0.000 0.000 0.220 176 A C 2.170 179.757 177.584 0.005 0.000 1.164 176 A CA 1.851 53.891 52.037 0.004 0.000 0.643 176 A CB -0.923 18.080 19.000 0.005 0.000 0.806 176 A HN 0.372 nan 8.150 nan 0.000 0.451 177 V N -0.314 119.601 119.914 0.002 0.000 2.427 177 V HA -0.238 3.882 4.120 0.000 0.000 0.248 177 V C 2.992 179.086 176.094 0.000 0.000 1.051 177 V CA 1.697 63.998 62.300 0.002 0.000 1.048 177 V CB -1.310 30.511 31.823 -0.002 0.000 0.666 177 V HN 0.635 nan 8.190 nan 0.000 0.456 178 A N 0.222 123.039 122.820 -0.005 0.000 1.849 178 A HA -0.212 4.108 4.320 0.000 0.000 0.217 178 A C 2.407 179.992 177.584 0.002 0.000 1.202 178 A CA 2.363 54.394 52.037 -0.011 0.000 0.629 178 A CB -0.995 17.997 19.000 -0.015 0.000 0.834 178 A HN 0.307 nan 8.150 nan 0.000 0.447 179 V N 0.122 120.042 119.914 0.010 0.000 2.370 179 V HA -0.270 3.850 4.120 0.000 0.000 0.252 179 V C 2.730 178.842 176.094 0.031 0.000 1.068 179 V CA 2.092 64.406 62.300 0.022 0.000 1.061 179 V CB -1.553 30.282 31.823 0.021 0.000 0.656 179 V HN 0.694 nan 8.190 nan 0.000 0.455 180 G N -0.252 108.562 108.800 0.023 0.000 2.480 180 G HA2 -0.256 3.705 3.960 0.000 0.000 0.216 180 G HA3 -0.256 3.705 3.960 0.000 0.000 0.216 180 G C 1.646 176.570 174.900 0.041 0.000 1.200 180 G CA 1.053 46.170 45.100 0.028 0.000 0.782 180 G HN 0.488 nan 8.290 nan 0.000 0.554 181 K N -0.477 119.942 120.400 0.032 0.000 2.001 181 K HA 0.042 4.363 4.320 0.000 0.000 0.208 181 K C 2.534 179.184 176.600 0.083 0.000 1.048 181 K CA 1.122 57.435 56.287 0.044 0.000 0.932 181 K CB -0.363 32.140 32.500 0.004 0.000 0.715 181 K HN 0.221 nan 8.250 nan 0.000 0.437 182 M N 2.107 121.733 119.600 0.044 0.000 2.151 182 M HA -0.311 4.169 4.480 0.000 0.000 0.256 182 M C 2.330 178.745 176.300 0.191 0.000 1.072 182 M CA 1.921 57.268 55.300 0.078 0.000 1.090 182 M CB -0.773 31.846 32.600 0.032 0.000 1.294 182 M HN 0.254 nan 8.290 nan 0.000 0.415 183 Q N 0.389 120.263 119.800 0.123 0.000 1.985 183 Q HA -0.295 4.045 4.340 0.000 0.000 0.207 183 Q C 1.848 177.922 176.000 0.124 0.000 0.996 183 Q CA 3.140 59.012 55.803 0.116 0.000 0.851 183 Q CB -0.636 28.148 28.738 0.076 0.000 0.921 183 Q HN 0.850 nan 8.270 nan 0.000 0.418 184 Q N 0.126 119.991 119.800 0.109 0.000 2.152 184 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 184 Q C 1.898 177.966 176.000 0.114 0.000 0.985 184 Q CA 2.170 58.029 55.803 0.093 0.000 0.863 184 Q CB -1.380 27.406 28.738 0.080 0.000 0.904 184 Q HN 0.507 nan 8.270 nan 0.000 0.422 185 F N 2.199 122.150 119.950 0.001 0.000 2.026 185 F HA -0.221 4.306 4.527 0.000 0.000 0.296 185 F C 2.106 177.889 175.800 -0.028 0.000 1.133 185 F CA 2.286 60.277 58.000 -0.016 0.000 1.188 185 F CB -0.819 38.165 39.000 -0.028 0.000 0.968 185 F HN 0.047 nan 8.300 nan 0.000 0.476 186 V N 0.162 119.939 119.914 -0.229 0.000 2.453 186 V HA -0.322 3.799 4.120 0.000 0.000 0.252 186 V C 2.197 178.156 176.094 -0.225 0.000 1.068 186 V CA 2.300 64.331 62.300 -0.449 0.000 1.070 186 V CB -1.286 30.510 31.823 -0.046 0.000 0.664 186 V HN 0.509 nan 8.190 nan 0.000 0.461 187 N N 1.172 119.843 118.700 -0.049 0.000 2.013 187 N HA -0.227 4.514 4.740 0.000 0.000 0.195 187 N C 1.880 177.369 175.510 -0.036 0.000 1.051 187 N CA 2.215 55.281 53.050 0.027 0.000 0.851 187 N CB -0.814 37.692 38.487 0.032 0.000 1.044 187 N HN 0.804 nan 8.380 nan 0.000 0.422 188 D N 0.593 120.938 120.400 -0.092 0.000 2.106 188 D HA -0.229 4.411 4.640 0.000 0.000 0.191 188 D C 1.715 177.917 176.300 -0.164 0.000 0.997 188 D CA 1.517 55.459 54.000 -0.098 0.000 0.834 188 D CB 0.030 40.785 40.800 -0.077 0.000 0.956 188 D HN 0.097 nan 8.370 nan 0.000 0.448 189 Q N -0.516 119.057 119.800 -0.378 0.000 2.002 189 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 189 Q C 2.223 178.090 176.000 -0.221 0.000 0.988 189 Q CA 1.494 57.043 55.803 -0.424 0.000 0.843 189 Q CB -0.810 27.406 28.738 -0.870 0.000 0.908 189 Q HN 0.303 nan 8.270 nan 0.000 0.420 190 F N 0.712 120.533 119.950 -0.215 0.000 2.091 190 F HA -0.245 4.282 4.527 0.000 0.000 0.299 190 F C 2.033 177.779 175.800 -0.091 0.000 1.103 190 F CA 1.452 59.377 58.000 -0.125 0.000 1.228 190 F CB -0.809 38.130 39.000 -0.102 0.000 0.984 190 F HN 0.229 nan 8.300 nan 0.000 0.477 191 N N 0.412 119.177 118.700 0.109 0.000 2.149 191 N HA -0.200 4.541 4.740 0.000 0.000 0.188 191 N C 2.046 177.569 175.510 0.023 0.000 1.019 191 N CA 1.233 54.310 53.050 0.044 0.000 0.857 191 N CB -0.477 38.020 38.487 0.016 0.000 0.997 191 N HN 0.303 nan 8.380 nan 0.000 0.426 192 K N 0.823 121.223 120.400 0.001 0.000 1.985 192 K HA -0.083 4.237 4.320 0.000 0.000 0.210 192 K C 1.561 178.169 176.600 0.013 0.000 1.047 192 K CA 1.598 57.882 56.287 -0.006 0.000 0.932 192 K CB -0.954 31.529 32.500 -0.029 0.000 0.716 192 K HN 0.005 nan 8.250 nan 0.000 0.439 193 T N 1.587 116.158 114.554 0.029 0.000 2.778 193 T HA -0.163 4.188 4.350 0.000 0.000 0.269 193 T C 1.903 176.637 174.700 0.057 0.000 1.050 193 T CA 1.610 63.744 62.100 0.057 0.000 1.137 193 T CB -0.415 68.526 68.868 0.122 0.000 0.860 193 T HN 0.522 nan 8.240 nan 0.000 0.468 194 A N 2.175 125.030 122.820 0.057 0.000 1.829 194 A HA -0.233 4.087 4.320 0.000 0.000 0.216 194 A C 2.248 179.840 177.584 0.013 0.000 1.207 194 A CA 2.156 54.209 52.037 0.027 0.000 0.622 194 A CB -0.945 18.064 19.000 0.016 0.000 0.846 194 A HN 0.637 nan 8.150 nan 0.000 0.447 195 Q N -0.735 119.070 119.800 0.010 0.000 2.364 195 Q HA -0.035 4.305 4.340 0.000 0.000 0.207 195 Q C 1.443 177.447 176.000 0.006 0.000 0.970 195 Q CA 1.388 57.194 55.803 0.005 0.000 0.888 195 Q CB -0.218 28.521 28.738 0.002 0.000 0.951 195 Q HN 0.609 nan 8.270 nan 0.000 0.469 196 E N 0.524 120.731 120.200 0.011 0.000 2.347 196 E HA -0.004 4.346 4.350 0.000 0.000 0.196 196 E C 1.392 177.998 176.600 0.011 0.000 1.008 196 E CA 0.489 56.895 56.400 0.010 0.000 0.852 196 E CB 0.096 29.803 29.700 0.012 0.000 0.783 196 E HN 0.469 nan 8.360 nan 0.000 0.505 197 L N 0.262 121.492 121.223 0.013 0.000 2.509 197 L HA -0.058 4.282 4.340 0.000 0.000 0.222 197 L C 1.521 178.394 176.870 0.005 0.000 1.123 197 L CA 0.458 55.304 54.840 0.010 0.000 0.856 197 L CB 0.105 42.171 42.059 0.012 0.000 0.985 197 L HN -0.039 nan 8.230 nan 0.000 0.456 198 D N -0.928 119.474 120.400 0.003 0.000 2.202 198 D HA -0.112 4.528 4.640 0.000 0.000 0.214 198 D C 2.179 178.479 176.300 -0.000 0.000 0.967 198 D CA 0.749 54.749 54.000 -0.000 0.000 0.871 198 D CB 0.043 40.842 40.800 -0.002 0.000 1.020 198 D HN 0.151 nan 8.370 nan 0.000 0.474 199 c N 0.498 119.099 118.600 0.001 0.000 2.398 199 c HA -0.142 4.428 4.570 0.000 0.000 0.276 199 c C 2.808 176.899 174.090 0.002 0.000 1.222 199 c CA 0.497 56.826 56.329 0.001 0.000 1.746 199 c CB -1.129 41.383 42.510 0.003 0.000 2.039 199 c HN 0.371 nan 8.230 nan 0.000 0.470 200 I N -0.083 120.489 120.570 0.004 0.000 2.264 200 I HA -0.237 3.933 4.170 0.000 0.000 0.248 200 I C 2.604 178.723 176.117 0.004 0.000 1.111 200 I CA 1.607 62.911 61.300 0.006 0.000 1.382 200 I CB -0.516 37.488 38.000 0.008 0.000 1.060 200 I HN 0.431 nan 8.210 nan 0.000 0.418 201 K N 0.528 120.929 120.400 0.002 0.000 2.057 201 K HA -0.115 4.205 4.320 0.000 0.000 0.206 201 K C 2.170 178.769 176.600 -0.002 0.000 1.050 201 K CA 1.156 57.443 56.287 -0.000 0.000 0.935 201 K CB 0.037 32.536 32.500 -0.002 0.000 0.715 201 K HN 0.280 nan 8.250 nan 0.000 0.439 202 I N 0.895 121.463 120.570 -0.003 0.000 2.233 202 I HA -0.247 3.923 4.170 0.000 0.000 0.243 202 I C 2.320 178.433 176.117 -0.007 0.000 1.093 202 I CA 1.593 62.889 61.300 -0.007 0.000 1.380 202 I CB -0.183 37.812 38.000 -0.008 0.000 1.067 202 I HN 0.296 nan 8.210 nan 0.000 0.413 203 T N -1.732 112.820 114.554 -0.003 0.000 2.915 203 T HA -0.250 4.100 4.350 0.000 0.000 0.269 203 T C 1.720 176.420 174.700 0.001 0.000 1.071 203 T CA 1.460 63.559 62.100 -0.001 0.000 1.132 203 T CB -0.287 68.583 68.868 0.003 0.000 0.878 203 T HN 0.347 nan 8.240 nan 0.000 0.479 204 Q N 1.136 120.937 119.800 0.002 0.000 2.096 204 Q HA -0.139 4.202 4.340 0.000 0.000 0.204 204 Q C 2.376 178.378 176.000 0.003 0.000 0.982 204 Q CA 1.984 57.790 55.803 0.005 0.000 0.850 204 Q CB -0.422 28.319 28.738 0.004 0.000 0.901 204 Q HN 0.791 nan 8.270 nan 0.000 0.422 205 Q N -1.105 118.694 119.800 -0.003 0.000 2.008 205 Q HA -0.062 4.278 4.340 0.000 0.000 0.196 205 Q C 2.068 178.061 176.000 -0.012 0.000 0.973 205 Q CA 1.351 57.150 55.803 -0.006 0.000 0.826 205 Q CB -0.024 28.709 28.738 -0.010 0.000 0.894 205 Q HN 0.333 nan 8.270 nan 0.000 0.439 206 V N 0.943 120.846 119.914 -0.019 0.000 2.439 206 V HA -0.296 3.824 4.120 0.000 0.000 0.253 206 V C 2.095 178.170 176.094 -0.031 0.000 1.074 206 V CA 1.989 64.269 62.300 -0.034 0.000 1.076 206 V CB -1.064 30.738 31.823 -0.034 0.000 0.664 206 V HN 0.632 nan 8.190 nan 0.000 0.461 207 G N -0.858 107.937 108.800 -0.009 0.000 2.464 207 G HA2 -0.197 3.763 3.960 0.000 0.000 0.214 207 G HA3 -0.197 3.763 3.960 0.000 0.000 0.214 207 G C 1.687 176.596 174.900 0.016 0.000 1.218 207 G CA 0.988 46.093 45.100 0.008 0.000 0.794 207 G HN 0.321 nan 8.290 nan 0.000 0.542 208 V N 0.852 120.776 119.914 0.016 0.000 2.250 208 V HA -0.245 3.875 4.120 0.000 0.000 0.250 208 V C 2.774 178.883 176.094 0.026 0.000 1.060 208 V CA 2.691 65.006 62.300 0.024 0.000 1.030 208 V CB -0.435 31.399 31.823 0.018 0.000 0.643 208 V HN 0.497 nan 8.190 nan 0.000 0.445 209 E N -0.503 119.700 120.200 0.005 0.000 2.038 209 E HA -0.252 4.098 4.350 0.000 0.000 0.195 209 E C 1.968 178.572 176.600 0.007 0.000 1.000 209 E CA 1.502 57.902 56.400 -0.001 0.000 0.803 209 E CB -0.424 29.255 29.700 -0.035 0.000 0.750 209 E HN 0.363 nan 8.360 nan 0.000 0.448 210 L N 1.169 122.365 121.223 -0.045 0.000 2.079 210 L HA -0.186 4.154 4.340 0.000 0.000 0.210 210 L C 1.856 178.771 176.870 0.075 0.000 1.081 210 L CA 1.691 56.456 54.840 -0.125 0.000 0.752 210 L CB -0.702 41.228 42.059 -0.214 0.000 0.896 210 L HN 0.229 nan 8.230 nan 0.000 0.433 211 N N -0.807 117.958 118.700 0.109 0.000 2.142 211 N HA -0.117 4.623 4.740 0.000 0.000 0.186 211 N C 1.894 177.489 175.510 0.143 0.000 1.023 211 N CA 1.246 54.387 53.050 0.151 0.000 0.852 211 N CB -0.045 38.500 38.487 0.098 0.000 0.998 211 N HN 0.336 nan 8.380 nan 0.000 0.424 212 L N -0.175 121.119 121.223 0.118 0.000 1.994 212 L HA -0.219 4.121 4.340 0.000 0.000 0.208 212 L C 2.355 179.326 176.870 0.168 0.000 1.071 212 L CA 1.256 56.165 54.840 0.115 0.000 0.745 212 L CB -0.779 41.336 42.059 0.094 0.000 0.892 212 L HN 0.155 nan 8.230 nan 0.000 0.431 213 Y N 0.601 120.943 120.300 0.070 0.000 2.228 213 Y HA -0.300 4.250 4.550 0.000 0.000 0.285 213 Y C 2.275 178.278 175.900 0.171 0.000 1.178 213 Y CA 1.551 59.711 58.100 0.100 0.000 1.202 213 Y CB -0.213 38.283 38.460 0.060 0.000 0.974 213 Y HN 0.082 nan 8.280 nan 0.000 0.527 214 L N -0.306 121.011 121.223 0.157 0.000 2.072 214 L HA -0.088 4.252 4.340 0.000 0.000 0.205 214 L C 2.671 179.520 176.870 -0.035 0.000 1.079 214 L CA 2.531 57.392 54.840 0.035 0.000 0.752 214 L CB -1.313 40.809 42.059 0.105 0.000 0.906 214 L HN 0.412 nan 8.230 nan 0.000 0.436 215 T N -2.657 111.905 114.554 0.014 0.000 2.821 215 T HA -0.215 4.135 4.350 0.000 0.000 0.267 215 T C 1.784 176.473 174.700 -0.018 0.000 1.046 215 T CA 1.371 63.468 62.100 -0.004 0.000 1.139 215 T CB -0.466 68.410 68.868 0.012 0.000 0.871 215 T HN 0.584 nan 8.240 nan 0.000 0.454 216 E N 0.204 120.402 120.200 -0.003 0.000 2.023 216 E HA -0.151 4.199 4.350 0.000 0.000 0.196 216 E C 2.230 178.810 176.600 -0.033 0.000 1.003 216 E CA 1.263 57.664 56.400 0.002 0.000 0.809 216 E CB -0.340 29.407 29.700 0.078 0.000 0.755 216 E HN 0.411 nan 8.360 nan 0.000 0.449 217 L N 1.153 122.309 121.223 -0.111 0.000 1.997 217 L HA -0.236 4.105 4.340 0.000 0.000 0.216 217 L C 2.815 179.704 176.870 0.032 0.000 1.074 217 L CA 2.761 57.557 54.840 -0.074 0.000 0.763 217 L CB -1.053 40.805 42.059 -0.335 0.000 0.890 217 L HN 0.480 nan 8.230 nan 0.000 0.434 218 T N -6.085 108.448 114.554 -0.034 0.000 2.867 218 T HA -0.146 4.205 4.350 0.000 0.000 0.268 218 T C 1.827 176.511 174.700 -0.027 0.000 1.057 218 T CA 1.525 63.612 62.100 -0.022 0.000 1.136 218 T CB -0.799 68.041 68.868 -0.046 0.000 0.874 218 T HN 0.275 nan 8.240 nan 0.000 0.466 219 T N 1.652 116.179 114.554 -0.044 0.000 2.708 219 T HA -0.033 4.317 4.350 0.000 0.000 0.266 219 T C 2.080 176.713 174.700 -0.112 0.000 1.037 219 T CA 1.294 63.354 62.100 -0.067 0.000 1.146 219 T CB -0.526 68.303 68.868 -0.065 0.000 0.865 219 T HN 0.242 nan 8.240 nan 0.000 0.435 220 V N 0.484 120.302 119.914 -0.160 0.000 2.229 220 V HA -0.036 4.084 4.120 0.000 0.000 0.243 220 V C 1.257 177.048 176.094 -0.505 0.000 1.042 220 V CA 1.482 63.546 62.300 -0.393 0.000 1.000 220 V CB -0.497 30.971 31.823 -0.592 0.000 0.637 220 V HN 0.460 nan 8.190 nan 0.000 0.446 221 F N 0.731 120.652 119.950 -0.048 0.000 2.986 221 F HA 0.445 4.972 4.527 0.000 0.000 0.297 221 F C 1.650 177.414 175.800 -0.060 0.000 1.210 221 F CA 0.183 58.154 58.000 -0.047 0.000 1.346 221 F CB -0.697 38.274 39.000 -0.048 0.000 1.007 221 F HN 0.067 nan 8.300 nan 0.000 0.512 222 G N 1.695 110.514 108.800 0.031 0.000 2.511 222 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 222 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 222 G C -0.496 174.408 174.900 0.007 0.000 1.218 222 G CA 0.840 45.942 45.100 0.004 0.000 0.788 222 G HN 0.259 nan 8.290 nan 0.000 0.560 223 P HA -0.137 nan 4.420 nan 0.000 0.214 223 P C 1.857 179.165 177.300 0.013 0.000 1.163 223 P CA 1.608 64.709 63.100 0.000 0.000 0.889 223 P CB -0.040 31.657 31.700 -0.005 0.000 0.790 224 Q N -0.809 119.018 119.800 0.046 0.000 2.096 224 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 224 Q C 2.233 178.236 176.000 0.004 0.000 0.982 224 Q CA 1.419 57.248 55.803 0.044 0.000 0.850 224 Q CB -1.188 27.611 28.738 0.103 0.000 0.901 224 Q HN 0.277 nan 8.270 nan 0.000 0.422 225 I N -0.494 120.077 120.570 0.002 0.000 2.226 225 I HA -0.270 3.900 4.170 0.000 0.000 0.245 225 I C 1.877 177.959 176.117 -0.058 0.000 1.100 225 I CA 1.309 62.575 61.300 -0.056 0.000 1.374 225 I CB -0.210 37.755 38.000 -0.058 0.000 1.057 225 I HN 0.196 nan 8.210 nan 0.000 0.413 226 T N -0.506 114.027 114.554 -0.034 0.000 3.113 226 T HA -0.004 4.346 4.350 0.000 0.000 0.263 226 T C 0.497 175.182 174.700 -0.026 0.000 1.143 226 T CA 0.544 62.624 62.100 -0.033 0.000 1.090 226 T CB -0.082 68.769 68.868 -0.027 0.000 0.922 226 T HN 0.251 nan 8.240 nan 0.000 0.521 227 S N -0.223 115.464 115.700 -0.021 0.000 2.537 227 S HA 0.438 4.908 4.470 0.000 0.000 0.271 227 S C -2.521 172.073 174.600 -0.010 0.000 1.148 227 S CA -1.056 57.135 58.200 -0.014 0.000 0.868 227 S CB 2.055 65.249 63.200 -0.011 0.000 1.115 227 S HN -0.124 nan 8.310 nan 0.000 0.461 228 P HA 0.278 nan 4.420 nan 0.000 0.245 228 P C 0.423 177.724 177.300 0.002 0.000 1.206 228 P CA 0.180 63.279 63.100 -0.001 0.000 0.781 228 P CB 0.078 31.779 31.700 0.002 0.000 0.994 229 A N 0.316 123.136 122.820 0.001 0.000 2.257 229 A HA 0.491 4.812 4.320 0.000 0.000 0.290 229 A C 0.191 177.777 177.584 0.004 0.000 1.201 229 A CA -0.699 51.340 52.037 0.003 0.000 0.863 229 A CB -0.246 18.754 19.000 0.001 0.000 1.256 229 A HN 0.046 nan 8.150 nan 0.000 0.506 230 L N 0.747 121.972 121.223 0.004 0.000 2.416 230 L HA 0.378 4.719 4.340 0.000 0.000 0.272 230 L C 0.013 176.882 176.870 -0.001 0.000 1.161 230 L CA 0.140 54.982 54.840 0.003 0.000 0.845 230 L CB 0.397 42.458 42.059 0.003 0.000 1.119 230 L HN 0.784 nan 8.230 nan 0.000 0.464 231 T N 0.253 114.806 114.554 -0.001 0.000 2.916 231 T HA 0.240 4.591 4.350 0.000 0.000 0.305 231 T C -0.573 174.120 174.700 -0.012 0.000 1.119 231 T CA -0.984 61.112 62.100 -0.006 0.000 1.008 231 T CB 1.842 70.708 68.868 -0.003 0.000 1.129 231 T HN 0.359 nan 8.240 nan 0.000 0.480 232 Q N 0.952 120.739 119.800 -0.022 0.000 2.333 232 Q HA 0.124 4.464 4.340 0.000 0.000 0.299 232 Q C -0.753 175.229 176.000 -0.029 0.000 1.067 232 Q CA -0.090 55.694 55.803 -0.032 0.000 0.943 232 Q CB 0.461 29.177 28.738 -0.038 0.000 1.233 232 Q HN 0.531 nan 8.270 nan 0.000 0.401 233 L N 2.850 124.052 121.223 -0.034 0.000 2.312 233 L HA 0.209 4.550 4.340 0.000 0.000 0.281 233 L C 0.372 177.207 176.870 -0.057 0.000 1.070 233 L CA 0.226 55.046 54.840 -0.033 0.000 0.805 233 L CB 1.255 43.301 42.059 -0.021 0.000 1.174 233 L HN 0.714 nan 8.230 nan 0.000 0.434 234 T N 0.914 115.414 114.554 -0.089 0.000 2.860 234 T HA 0.108 4.458 4.350 0.000 0.000 0.299 234 T C 1.352 175.996 174.700 -0.093 0.000 1.045 234 T CA -0.391 61.644 62.100 -0.109 0.000 1.071 234 T CB 0.546 69.312 68.868 -0.169 0.000 0.985 234 T HN 0.507 nan 8.240 nan 0.000 0.537 235 I N 1.761 122.285 120.570 -0.077 0.000 2.208 235 I HA -0.185 3.985 4.170 0.000 0.000 0.245 235 I C 2.621 178.719 176.117 -0.033 0.000 1.097 235 I CA 1.510 62.785 61.300 -0.043 0.000 1.363 235 I CB -0.742 37.233 38.000 -0.041 0.000 1.051 235 I HN 0.740 nan 8.210 nan 0.000 0.413 236 Q N 0.711 120.452 119.800 -0.097 0.000 2.181 236 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 236 Q C 2.240 178.187 176.000 -0.088 0.000 0.980 236 Q CA 1.805 57.541 55.803 -0.112 0.000 0.862 236 Q CB -1.096 27.530 28.738 -0.187 0.000 0.905 236 Q HN 0.617 nan 8.270 nan 0.000 0.429 237 A N 1.383 124.104 122.820 -0.165 0.000 1.872 237 A HA -0.094 4.227 4.320 0.000 0.000 0.214 237 A C 2.173 179.774 177.584 0.028 0.000 1.187 237 A CA 1.024 52.984 52.037 -0.130 0.000 0.614 237 A CB -0.617 18.284 19.000 -0.166 0.000 0.826 237 A HN 0.273 nan 8.150 nan 0.000 0.442 238 L N -1.379 119.860 121.223 0.025 0.000 1.970 238 L HA -0.187 4.154 4.340 0.000 0.000 0.212 238 L C 2.262 179.177 176.870 0.075 0.000 1.071 238 L CA 2.498 57.362 54.840 0.041 0.000 0.751 238 L CB -1.178 40.895 42.059 0.022 0.000 0.889 238 L HN 0.537 nan 8.230 nan 0.000 0.432 239 Y N 0.792 121.081 120.300 -0.019 0.000 2.002 239 Y HA -0.441 4.109 4.550 0.000 0.000 0.268 239 Y C 2.811 178.723 175.900 0.019 0.000 1.177 239 Y CA 2.643 60.741 58.100 -0.003 0.000 1.111 239 Y CB -0.720 37.732 38.460 -0.014 0.000 0.952 239 Y HN 0.537 nan 8.280 nan 0.000 0.491 240 N N 0.759 119.618 118.700 0.265 0.000 2.060 240 N HA -0.250 4.490 4.740 0.000 0.000 0.195 240 N C 1.990 177.556 175.510 0.093 0.000 1.028 240 N CA 2.064 55.228 53.050 0.189 0.000 0.861 240 N CB -0.698 37.913 38.487 0.208 0.000 1.029 240 N HN 0.518 nan 8.380 nan 0.000 0.428 241 L N 1.250 122.525 121.223 0.087 0.000 2.042 241 L HA -0.012 4.328 4.340 0.000 0.000 0.210 241 L C 1.877 178.760 176.870 0.021 0.000 1.076 241 L CA 2.197 57.074 54.840 0.062 0.000 0.749 241 L CB -1.068 41.026 42.059 0.059 0.000 0.893 241 L HN 0.258 nan 8.230 nan 0.000 0.432 242 A N -0.714 122.090 122.820 -0.026 0.000 2.359 242 A HA 0.443 4.763 4.320 0.000 0.000 0.240 242 A C 1.447 178.977 177.584 -0.090 0.000 1.306 242 A CA 0.330 52.337 52.037 -0.049 0.000 0.898 242 A CB -1.656 17.293 19.000 -0.085 0.000 0.956 242 A HN 0.828 nan 8.150 nan 0.000 0.497 243 G N -1.031 107.728 108.800 -0.069 0.000 2.390 243 G HA2 0.058 4.018 3.960 0.000 0.000 0.299 243 G HA3 0.058 4.018 3.960 0.000 0.000 0.299 243 G C 1.519 176.312 174.900 -0.178 0.000 1.002 243 G CA 0.944 46.002 45.100 -0.070 0.000 0.979 243 G HN 2.077 nan 8.290 nan 0.000 0.513 244 G N -0.526 107.997 108.800 -0.462 0.000 2.257 244 G HA2 -0.402 3.558 3.960 0.000 0.000 0.267 244 G HA3 -0.402 3.558 3.960 0.000 0.000 0.267 244 G C 0.642 175.213 174.900 -0.548 0.000 0.984 244 G CA 0.927 45.542 45.100 -0.809 0.000 0.626 244 G HN 1.548 nan 8.290 nan 0.000 0.540 245 N N 0.565 119.093 118.700 -0.288 0.000 3.034 245 N HA 0.418 5.158 4.740 0.000 0.000 0.265 245 N C 1.434 176.890 175.510 -0.090 0.000 1.166 245 N CA 0.017 52.995 53.050 -0.120 0.000 1.081 245 N CB 0.299 38.777 38.487 -0.014 0.000 1.378 245 N HN 0.274 nan 8.380 nan 0.000 0.520 246 M N 1.318 120.834 119.600 -0.140 0.000 2.117 246 M HA -0.092 4.388 4.480 0.000 0.000 0.262 246 M C 1.114 177.407 176.300 -0.012 0.000 1.065 246 M CA 1.595 56.851 55.300 -0.074 0.000 1.114 246 M CB -0.071 32.515 32.600 -0.022 0.000 1.361 246 M HN 0.318 nan 8.290 nan 0.000 0.408 247 D N -1.233 119.178 120.400 0.019 0.000 2.092 247 D HA -0.241 4.400 4.640 0.000 0.000 0.193 247 D C 1.871 178.212 176.300 0.068 0.000 0.994 247 D CA 1.661 55.685 54.000 0.041 0.000 0.828 247 D CB -0.629 40.202 40.800 0.051 0.000 0.963 247 D HN 0.455 nan 8.370 nan 0.000 0.450 248 Y N 1.732 122.012 120.300 -0.033 0.000 2.165 248 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 248 Y C 2.236 178.120 175.900 -0.026 0.000 1.155 248 Y CA 0.954 59.037 58.100 -0.028 0.000 1.164 248 Y CB -0.682 37.758 38.460 -0.034 0.000 0.978 248 Y HN -0.084 nan 8.280 nan 0.000 0.513 249 L N 0.149 121.260 121.223 -0.186 0.000 1.955 249 L HA -0.243 4.098 4.340 0.000 0.000 0.213 249 L C 2.363 179.105 176.870 -0.213 0.000 1.072 249 L CA 2.028 56.713 54.840 -0.258 0.000 0.755 249 L CB -1.127 40.861 42.059 -0.119 0.000 0.888 249 L HN 0.336 nan 8.230 nan 0.000 0.432 250 L N -1.197 119.957 121.223 -0.114 0.000 2.089 250 L HA -0.294 4.046 4.340 0.000 0.000 0.213 250 L C 2.441 179.259 176.870 -0.087 0.000 1.079 250 L CA 1.897 56.691 54.840 -0.076 0.000 0.758 250 L CB -1.293 40.747 42.059 -0.032 0.000 0.891 250 L HN 0.376 nan 8.230 nan 0.000 0.433 251 T N -0.464 114.026 114.554 -0.107 0.000 2.652 251 T HA -0.163 4.187 4.350 0.000 0.000 0.267 251 T C 1.986 176.603 174.700 -0.139 0.000 1.039 251 T CA 1.216 63.261 62.100 -0.090 0.000 1.153 251 T CB -0.011 68.828 68.868 -0.047 0.000 0.863 251 T HN 0.219 nan 8.240 nan 0.000 0.428 252 K N 0.910 121.143 120.400 -0.278 0.000 2.057 252 K HA 0.048 4.369 4.320 0.000 0.000 0.207 252 K C 2.306 178.827 176.600 -0.131 0.000 1.049 252 K CA 0.897 57.039 56.287 -0.241 0.000 0.931 252 K CB -0.585 31.683 32.500 -0.385 0.000 0.714 252 K HN 0.383 nan 8.250 nan 0.000 0.440 253 L N -0.842 120.308 121.223 -0.122 0.000 2.056 253 L HA -0.130 4.210 4.340 0.000 0.000 0.207 253 L C 1.904 178.757 176.870 -0.029 0.000 1.078 253 L CA 1.593 56.392 54.840 -0.069 0.000 0.749 253 L CB -0.355 41.660 42.059 -0.073 0.000 0.901 253 L HN 0.504 nan 8.230 nan 0.000 0.433 254 G N -0.960 107.825 108.800 -0.025 0.000 2.699 254 G HA2 -0.208 3.752 3.960 0.000 0.000 0.198 254 G HA3 -0.208 3.752 3.960 0.000 0.000 0.198 254 G C 0.324 175.240 174.900 0.025 0.000 1.033 254 G CA -0.046 45.059 45.100 0.008 0.000 0.728 254 G HN 0.138 nan 8.290 nan 0.000 0.484 255 V N 0.718 120.652 119.914 0.033 0.000 3.214 255 V HA 0.854 4.974 4.120 0.000 0.000 0.306 255 V C 1.066 177.175 176.094 0.026 0.000 1.078 255 V CA 0.166 62.496 62.300 0.050 0.000 1.077 255 V CB 1.112 32.983 31.823 0.080 0.000 1.121 255 V HN 1.232 nan 8.190 nan 0.000 0.468 256 G N 0.258 109.076 108.800 0.031 0.000 2.521 256 G HA2 0.353 4.313 3.960 0.000 0.000 0.323 256 G HA3 0.353 4.313 3.960 0.000 0.000 0.323 256 G C 0.174 175.088 174.900 0.024 0.000 1.211 256 G CA -0.570 44.543 45.100 0.022 0.000 0.979 256 G HN 0.754 nan 8.290 nan 0.000 0.490 257 N N 0.432 119.144 118.700 0.020 0.000 2.137 257 N HA -0.179 4.561 4.740 0.000 0.000 0.190 257 N C 1.858 177.382 175.510 0.023 0.000 1.017 257 N CA 1.689 54.752 53.050 0.021 0.000 0.859 257 N CB -0.058 38.442 38.487 0.021 0.000 1.002 257 N HN 0.604 nan 8.380 nan 0.000 0.428 258 N N 0.176 118.889 118.700 0.022 0.000 2.626 258 N HA -0.109 4.631 4.740 0.000 0.000 0.193 258 N C 0.459 175.987 175.510 0.031 0.000 1.213 258 N CA 0.674 53.737 53.050 0.022 0.000 0.914 258 N CB -0.049 38.447 38.487 0.016 0.000 0.994 258 N HN 0.400 nan 8.380 nan 0.000 0.447 259 Q N -0.916 118.910 119.800 0.044 0.000 2.118 259 Q HA 0.230 4.570 4.340 0.000 0.000 0.219 259 Q C 0.757 176.800 176.000 0.072 0.000 0.794 259 Q CA -0.292 55.557 55.803 0.077 0.000 1.035 259 Q CB 0.339 29.141 28.738 0.105 0.000 1.177 259 Q HN 0.205 nan 8.270 nan 0.000 0.478 260 L N -0.048 121.198 121.223 0.039 0.000 2.049 260 L HA -0.032 4.308 4.340 0.000 0.000 0.203 260 L C 2.146 179.025 176.870 0.015 0.000 1.074 260 L CA 2.275 57.126 54.840 0.019 0.000 0.749 260 L CB -0.887 41.181 42.059 0.016 0.000 0.907 260 L HN 0.145 nan 8.230 nan 0.000 0.439 261 S N -1.298 114.414 115.700 0.020 0.000 2.359 261 S HA -0.283 4.188 4.470 0.000 0.000 0.223 261 S C 2.304 176.918 174.600 0.024 0.000 1.039 261 S CA 2.187 60.395 58.200 0.014 0.000 1.042 261 S CB -0.928 62.280 63.200 0.013 0.000 0.915 261 S HN 0.667 nan 8.310 nan 0.000 0.439 262 S N 0.480 116.214 115.700 0.057 0.000 2.359 262 S HA -0.137 4.333 4.470 0.000 0.000 0.223 262 S C 1.869 176.540 174.600 0.118 0.000 1.039 262 S CA 1.632 59.903 58.200 0.119 0.000 1.042 262 S CB -0.884 62.417 63.200 0.169 0.000 0.915 262 S HN 0.498 nan 8.310 nan 0.000 0.439 263 L N 1.798 123.054 121.223 0.054 0.000 1.990 263 L HA -0.113 4.227 4.340 0.000 0.000 0.213 263 L C 2.240 179.009 176.870 -0.168 0.000 1.072 263 L CA 1.780 56.519 54.840 -0.168 0.000 0.755 263 L CB -0.603 41.373 42.059 -0.140 0.000 0.889 263 L HN 0.378 nan 8.230 nan 0.000 0.432 264 I N -1.148 119.371 120.570 -0.085 0.000 2.127 264 I HA -0.340 3.830 4.170 0.000 0.000 0.241 264 I C 2.737 178.813 176.117 -0.068 0.000 1.075 264 I CA 1.941 63.197 61.300 -0.074 0.000 1.334 264 I CB -1.659 36.315 38.000 -0.043 0.000 1.040 264 I HN 0.436 nan 8.210 nan 0.000 0.405 265 S N 0.491 116.168 115.700 -0.039 0.000 2.383 265 S HA -0.240 4.230 4.470 0.000 0.000 0.229 265 S C 2.392 176.971 174.600 -0.036 0.000 1.030 265 S CA 2.256 60.441 58.200 -0.025 0.000 1.002 265 S CB -0.471 62.730 63.200 0.001 0.000 0.829 265 S HN 0.554 nan 8.310 nan 0.000 0.467 266 S N 0.633 116.300 115.700 -0.056 0.000 2.380 266 S HA -0.048 4.422 4.470 0.000 0.000 0.229 266 S C 1.696 176.224 174.600 -0.120 0.000 1.043 266 S CA 2.304 60.447 58.200 -0.095 0.000 1.038 266 S CB -1.360 61.639 63.200 -0.336 0.000 0.872 266 S HN 1.824 nan 8.310 nan 0.000 0.456 267 G N -0.054 108.665 108.800 -0.135 0.000 2.136 267 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 267 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 267 G C 0.560 175.377 174.900 -0.138 0.000 0.989 267 G CA 0.473 45.508 45.100 -0.108 0.000 0.682 267 G HN 0.556 nan 8.290 nan 0.000 0.522 268 L N -0.211 120.877 121.223 -0.226 0.000 2.240 268 L HA 0.314 4.654 4.340 0.000 0.000 0.211 268 L C 1.587 178.357 176.870 -0.166 0.000 1.106 268 L CA 0.551 55.240 54.840 -0.252 0.000 0.793 268 L CB 0.035 41.817 42.059 -0.462 0.000 0.927 268 L HN 0.310 nan 8.230 nan 0.000 0.446 269 I N 0.843 121.323 120.570 -0.150 0.000 2.322 269 I HA 0.091 4.261 4.170 0.000 0.000 0.292 269 I C 0.284 176.363 176.117 -0.063 0.000 1.060 269 I CA 0.009 61.251 61.300 -0.097 0.000 1.309 269 I CB 0.660 38.605 38.000 -0.092 0.000 1.415 269 I HN 0.134 nan 8.210 nan 0.000 0.492 270 T N 2.175 116.705 114.554 -0.040 0.000 2.883 270 T HA 0.856 5.206 4.350 0.000 0.000 0.296 270 T C -0.351 174.349 174.700 -0.001 0.000 1.117 270 T CA -0.803 61.285 62.100 -0.021 0.000 1.006 270 T CB 2.323 71.180 68.868 -0.019 0.000 1.191 270 T HN 0.617 nan 8.240 nan 0.000 0.508 271 G N 0.723 109.530 108.800 0.011 0.000 2.694 271 G HA2 0.732 4.692 3.960 0.000 0.000 0.290 271 G HA3 0.732 4.692 3.960 0.000 0.000 0.290 271 G C -1.723 173.193 174.900 0.026 0.000 1.386 271 G CA -1.022 44.094 45.100 0.027 0.000 0.872 271 G HN 1.217 nan 8.290 nan 0.000 0.475 272 N N 0.137 118.854 118.700 0.028 0.000 2.516 272 N HA 0.315 5.056 4.740 0.000 0.000 0.268 272 N C -3.531 171.989 175.510 0.017 0.000 1.096 272 N CA -1.254 51.808 53.050 0.020 0.000 0.954 272 N CB 3.089 41.584 38.487 0.014 0.000 1.676 272 N HN 0.351 nan 8.380 nan 0.000 0.490 273 P HA 0.174 nan 4.420 nan 0.000 0.269 273 P C 0.446 177.753 177.300 0.012 0.000 1.209 273 P CA -0.204 62.897 63.100 0.002 0.000 0.776 273 P CB 0.871 32.564 31.700 -0.012 0.000 0.876 274 I N -0.478 120.103 120.570 0.017 0.000 4.453 274 I HA 0.442 4.612 4.170 0.000 0.000 0.342 274 I C -0.591 175.544 176.117 0.031 0.000 1.341 274 I CA -0.428 60.885 61.300 0.022 0.000 1.217 274 I CB 0.720 38.731 38.000 0.017 0.000 1.545 274 I HN 0.119 nan 8.210 nan 0.000 0.557 275 L N 1.445 122.696 121.223 0.046 0.000 2.787 275 L HA 0.519 4.859 4.340 0.000 0.000 0.260 275 L C -2.533 174.420 176.870 0.137 0.000 0.921 275 L CA -0.426 54.454 54.840 0.066 0.000 0.984 275 L CB 1.720 43.801 42.059 0.038 0.000 1.519 275 L HN 0.182 nan 8.230 nan 0.000 0.452 276 Y N 4.524 124.811 120.300 -0.022 0.000 2.488 276 Y HA 0.449 4.999 4.550 0.000 0.000 0.330 276 Y C -0.825 175.063 175.900 -0.019 0.000 1.013 276 Y CA -1.368 56.717 58.100 -0.026 0.000 1.304 276 Y CB 0.839 39.283 38.460 -0.027 0.000 1.098 276 Y HN 0.778 nan 8.280 nan 0.000 0.498 277 D N 3.613 123.936 120.400 -0.128 0.000 2.416 277 D HA 0.011 4.651 4.640 0.000 0.000 0.240 277 D C 1.182 177.194 176.300 -0.480 0.000 1.250 277 D CA 0.725 54.573 54.000 -0.252 0.000 0.967 277 D CB 0.913 41.664 40.800 -0.082 0.000 1.059 277 D HN 0.692 nan 8.370 nan 0.000 0.512 278 S N 3.088 118.297 115.700 -0.817 0.000 2.383 278 S HA -0.304 4.166 4.470 0.000 0.000 0.229 278 S C 1.741 176.198 174.600 -0.237 0.000 1.030 278 S CA 1.449 59.227 58.200 -0.704 0.000 1.002 278 S CB -0.202 62.679 63.200 -0.531 0.000 0.829 278 S HN 0.616 nan 8.310 nan 0.000 0.467 279 Q N 1.083 120.778 119.800 -0.174 0.000 2.046 279 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 279 Q C 1.810 177.788 176.000 -0.037 0.000 0.975 279 Q CA 2.067 57.823 55.803 -0.079 0.000 0.836 279 Q CB -0.572 28.126 28.738 -0.067 0.000 0.896 279 Q HN 0.674 nan 8.270 nan 0.000 0.428 280 T N 0.071 114.602 114.554 -0.038 0.000 3.067 280 T HA 0.005 4.355 4.350 0.000 0.000 0.261 280 T C -0.195 174.531 174.700 0.044 0.000 1.110 280 T CA 0.361 62.463 62.100 0.003 0.000 1.113 280 T CB 0.208 69.076 68.868 0.000 0.000 0.917 280 T HN 0.292 nan 8.240 nan 0.000 0.499 281 Q N 0.056 119.888 119.800 0.053 0.000 2.456 281 Q HA -0.111 4.229 4.340 0.000 0.000 0.325 281 Q C -1.143 174.956 176.000 0.165 0.000 1.453 281 Q CA 0.182 56.084 55.803 0.164 0.000 0.848 281 Q CB -1.845 26.991 28.738 0.163 0.000 1.123 281 Q HN 0.418 nan 8.270 nan 0.000 0.374 282 L N 1.019 122.338 121.223 0.161 0.000 2.381 282 L HA 0.651 4.991 4.340 0.000 0.000 0.274 282 L C -1.023 175.940 176.870 0.156 0.000 0.988 282 L CA -0.752 54.156 54.840 0.113 0.000 0.824 282 L CB 1.625 43.718 42.059 0.057 0.000 1.263 282 L HN 0.330 nan 8.230 nan 0.000 0.410 283 L N 3.654 124.911 121.223 0.058 0.000 2.331 283 L HA 0.893 5.233 4.340 0.000 0.000 0.275 283 L C 0.050 176.899 176.870 -0.036 0.000 1.022 283 L CA -0.086 54.760 54.840 0.010 0.000 0.812 283 L CB 1.992 43.976 42.059 -0.125 0.000 1.257 283 L HN 0.645 nan 8.230 nan 0.000 0.435 284 G N 5.547 114.339 108.800 -0.014 0.000 2.814 284 G HA2 0.518 4.479 3.960 0.000 0.000 0.300 284 G HA3 0.518 4.479 3.960 0.000 0.000 0.300 284 G C -0.802 174.087 174.900 -0.018 0.000 1.406 284 G CA -0.296 44.794 45.100 -0.017 0.000 1.041 284 G HN 0.527 nan 8.290 nan 0.000 0.532 285 I N 1.004 121.555 120.570 -0.032 0.000 2.440 285 I HA 0.305 4.475 4.170 0.000 0.000 0.294 285 I C 0.259 176.389 176.117 0.022 0.000 0.995 285 I CA -0.528 60.773 61.300 0.002 0.000 1.306 285 I CB 2.065 40.081 38.000 0.027 0.000 1.407 285 I HN 0.387 nan 8.210 nan 0.000 0.501 286 Q N 6.260 126.076 119.800 0.027 0.000 2.413 286 Q HA 0.424 4.765 4.340 0.000 0.000 0.258 286 Q C -1.465 174.552 176.000 0.029 0.000 1.037 286 Q CA -0.598 55.221 55.803 0.026 0.000 0.764 286 Q CB 1.440 30.190 28.738 0.020 0.000 1.217 286 Q HN 0.509 nan 8.270 nan 0.000 0.490 287 V N 2.720 122.654 119.914 0.034 0.000 3.133 287 V HA 0.429 4.549 4.120 0.000 0.000 0.305 287 V C 0.137 176.240 176.094 0.015 0.000 1.084 287 V CA -0.221 62.096 62.300 0.028 0.000 1.089 287 V CB 1.722 33.565 31.823 0.034 0.000 1.073 287 V HN 0.828 nan 8.190 nan 0.000 0.477 288 T N 3.903 118.460 114.554 0.005 0.000 3.050 288 T HA 0.595 4.945 4.350 0.000 0.000 0.310 288 T C -0.773 173.917 174.700 -0.017 0.000 0.978 288 T CA -0.272 61.827 62.100 -0.000 0.000 1.013 288 T CB 0.736 69.607 68.868 0.005 0.000 1.000 288 T HN 0.334 nan 8.240 nan 0.000 0.447 289 L N 5.605 126.817 121.223 -0.019 0.000 2.334 289 L HA 0.675 5.015 4.340 0.000 0.000 0.272 289 L C -1.957 174.895 176.870 -0.029 0.000 1.020 289 L CA -2.115 52.701 54.840 -0.040 0.000 0.812 289 L CB 1.306 43.339 42.059 -0.044 0.000 1.264 289 L HN 0.336 nan 8.230 nan 0.000 0.439 290 P HA 0.160 nan 4.420 nan 0.000 0.306 290 P C -0.824 176.482 177.300 0.011 0.000 1.309 290 P CA -0.544 62.553 63.100 -0.005 0.000 0.759 290 P CB 1.386 33.028 31.700 -0.097 0.000 1.314 291 S N -0.234 115.507 115.700 0.068 0.000 2.359 291 S HA 0.194 4.664 4.470 0.000 0.000 0.148 291 S C -0.586 174.075 174.600 0.102 0.000 1.610 291 S CA -0.665 57.567 58.200 0.054 0.000 1.274 291 S CB -0.959 62.267 63.200 0.044 0.000 1.380 291 S HN 0.358 nan 8.310 nan 0.000 0.380 292 V N 3.315 123.296 119.914 0.112 0.000 2.540 292 V HA 0.633 4.753 4.120 0.000 0.000 0.297 292 V C 0.604 176.777 176.094 0.131 0.000 1.024 292 V CA 0.929 63.343 62.300 0.191 0.000 1.105 292 V CB 0.553 32.530 31.823 0.256 0.000 0.938 292 V HN 0.716 nan 8.190 nan 0.000 0.482 293 G N 6.148 115.023 108.800 0.125 0.000 2.955 293 G HA2 0.189 4.150 3.960 0.000 0.000 0.336 293 G HA3 0.189 4.150 3.960 0.000 0.000 0.336 293 G C 0.010 174.948 174.900 0.063 0.000 1.264 293 G CA -0.616 44.526 45.100 0.071 0.000 1.096 293 G HN 0.934 nan 8.290 nan 0.000 0.486 294 N N 3.559 122.293 118.700 0.056 0.000 2.411 294 N HA -0.001 4.739 4.740 0.000 0.000 0.265 294 N C 0.518 176.035 175.510 0.010 0.000 1.266 294 N CA -0.007 53.060 53.050 0.029 0.000 0.889 294 N CB 0.660 39.159 38.487 0.021 0.000 1.069 294 N HN 0.257 nan 8.380 nan 0.000 0.476 295 L N 2.585 123.807 121.223 -0.002 0.000 2.468 295 L HA 0.092 4.432 4.340 0.000 0.000 0.253 295 L C 0.845 177.707 176.870 -0.014 0.000 1.237 295 L CA -0.036 54.797 54.840 -0.012 0.000 0.823 295 L CB 0.191 42.236 42.059 -0.023 0.000 1.124 295 L HN 0.615 nan 8.230 nan 0.000 0.504 296 N N 0.761 119.452 118.700 -0.015 0.000 2.258 296 N HA 0.205 4.946 4.740 0.000 0.000 0.299 296 N C -0.278 175.223 175.510 -0.015 0.000 1.047 296 N CA -0.334 52.708 53.050 -0.013 0.000 0.814 296 N CB 1.480 39.962 38.487 -0.008 0.000 1.413 296 N HN 0.545 nan 8.380 nan 0.000 0.478 297 N N -0.028 118.664 118.700 -0.013 0.000 2.857 297 N HA -0.253 4.487 4.740 0.000 0.000 0.242 297 N C 0.012 175.511 175.510 -0.018 0.000 0.983 297 N CA 0.809 53.852 53.050 -0.013 0.000 0.934 297 N CB -0.905 37.576 38.487 -0.010 0.000 1.115 297 N HN 0.608 nan 8.380 nan 0.000 0.593 298 M N 0.922 120.508 119.600 -0.024 0.000 2.216 298 M HA 0.254 4.734 4.480 0.000 0.000 0.356 298 M C -0.399 175.884 176.300 -0.029 0.000 1.205 298 M CA 0.093 55.374 55.300 -0.032 0.000 1.122 298 M CB 0.807 33.383 32.600 -0.040 0.000 1.571 298 M HN -0.024 nan 8.290 nan 0.000 0.464 299 R N 3.251 123.734 120.500 -0.028 0.000 2.564 299 R HA 0.569 4.909 4.340 0.000 0.000 0.284 299 R C -1.448 174.842 176.300 -0.016 0.000 1.031 299 R CA -0.750 55.340 56.100 -0.016 0.000 0.904 299 R CB 2.144 32.441 30.300 -0.005 0.000 1.199 299 R HN 0.826 nan 8.270 nan 0.000 0.443 300 A N 2.016 124.838 122.820 0.002 0.000 2.320 300 A HA 0.458 4.778 4.320 0.000 0.000 0.287 300 A C -0.288 177.332 177.584 0.059 0.000 1.181 300 A CA -0.122 51.910 52.037 -0.009 0.000 0.831 300 A CB 0.672 19.673 19.000 0.001 0.000 1.102 300 A HN 0.558 nan 8.150 nan 0.000 0.513 301 T N 3.229 117.786 114.554 0.005 0.000 2.772 301 T HA 0.447 4.798 4.350 0.000 0.000 0.288 301 T C -0.942 173.789 174.700 0.052 0.000 0.994 301 T CA 0.091 62.236 62.100 0.075 0.000 0.951 301 T CB 0.110 68.996 68.868 0.030 0.000 0.933 301 T HN 0.402 nan 8.240 nan 0.000 0.447 302 Y N 2.780 123.075 120.300 -0.008 0.000 2.335 302 Y HA 0.504 5.054 4.550 0.000 0.000 0.331 302 Y C 0.339 176.236 175.900 -0.004 0.000 1.094 302 Y CA -0.945 57.152 58.100 -0.005 0.000 1.253 302 Y CB 0.531 38.989 38.460 -0.003 0.000 1.203 302 Y HN 0.410 nan 8.280 nan 0.000 0.508 303 L N 3.079 124.356 121.223 0.092 0.000 2.354 303 L HA 0.619 4.959 4.340 0.000 0.000 0.269 303 L C -0.619 176.279 176.870 0.047 0.000 1.005 303 L CA -0.889 53.983 54.840 0.054 0.000 0.819 303 L CB 2.423 44.489 42.059 0.012 0.000 1.311 303 L HN 0.529 nan 8.230 nan 0.000 0.423 304 E N 0.400 120.620 120.200 0.035 0.000 2.408 304 E HA 0.647 4.997 4.350 0.000 0.000 0.275 304 E C -1.385 175.217 176.600 0.004 0.000 0.935 304 E CA -0.443 55.971 56.400 0.022 0.000 0.775 304 E CB 2.466 32.185 29.700 0.033 0.000 1.277 304 E HN 0.575 nan 8.360 nan 0.000 0.455 305 T N 0.135 114.684 114.554 -0.008 0.000 2.912 305 T HA 0.592 4.942 4.350 0.000 0.000 0.299 305 T C -0.859 173.834 174.700 -0.012 0.000 1.052 305 T CA -0.972 61.117 62.100 -0.019 0.000 0.996 305 T CB 0.640 69.477 68.868 -0.051 0.000 1.070 305 T HN 0.222 nan 8.240 nan 0.000 0.465 306 L N 1.696 122.919 121.223 -0.001 0.000 2.352 306 L HA 0.496 4.836 4.340 0.000 0.000 0.269 306 L C 0.622 177.501 176.870 0.015 0.000 1.034 306 L CA -0.615 54.228 54.840 0.004 0.000 0.806 306 L CB 1.849 43.919 42.059 0.019 0.000 1.244 306 L HN 0.858 nan 8.230 nan 0.000 0.447 307 S N 1.341 117.048 115.700 0.011 0.000 2.700 307 S HA 0.135 4.605 4.470 0.000 0.000 0.321 307 S C 0.161 174.791 174.600 0.050 0.000 1.161 307 S CA -0.172 58.047 58.200 0.031 0.000 1.078 307 S CB 0.113 63.314 63.200 0.001 0.000 1.302 307 S HN 0.363 nan 8.310 nan 0.000 0.540 308 V N 3.470 123.443 119.914 0.098 0.000 3.083 308 V HA 0.260 4.380 4.120 0.000 0.000 0.306 308 V C 1.078 177.233 176.094 0.101 0.000 1.077 308 V CA 0.360 62.720 62.300 0.101 0.000 1.073 308 V CB 1.826 33.747 31.823 0.163 0.000 1.081 308 V HN 0.815 nan 8.190 nan 0.000 0.474 309 S N 1.520 117.254 115.700 0.057 0.000 2.338 309 S HA 0.072 4.542 4.470 0.000 0.000 0.197 309 S C 1.294 175.919 174.600 0.041 0.000 0.990 309 S CA 1.082 59.315 58.200 0.055 0.000 0.920 309 S CB -0.100 63.118 63.200 0.030 0.000 0.903 309 S HN 1.106 nan 8.310 nan 0.000 0.542 310 T N 1.259 115.824 114.554 0.017 0.000 13.199 310 T HA -0.353 3.997 4.350 0.000 0.000 0.419 310 T C 1.745 176.425 174.700 -0.032 0.000 1.441 310 T CA 3.138 65.226 62.100 -0.019 0.000 2.362 310 T CB -2.312 66.497 68.868 -0.097 0.000 2.811 310 T HN 0.698 nan 8.240 nan 0.000 0.634 311 T N 2.955 117.450 114.554 -0.098 0.000 2.652 311 T HA -0.031 4.319 4.350 0.000 0.000 0.267 311 T C 0.641 175.363 174.700 0.036 0.000 1.039 311 T CA 2.070 64.126 62.100 -0.072 0.000 1.153 311 T CB -0.423 68.375 68.868 -0.116 0.000 0.863 311 T HN 1.121 nan 8.240 nan 0.000 0.428 312 K N -1.609 118.857 120.400 0.110 0.000 2.736 312 K HA 0.412 4.732 4.320 0.000 0.000 0.290 312 K C 0.046 176.782 176.600 0.227 0.000 1.033 312 K CA -0.597 55.828 56.287 0.229 0.000 0.852 312 K CB 0.366 33.103 32.500 0.395 0.000 1.494 312 K HN 0.010 nan 8.250 nan 0.000 0.378 313 G N 1.024 109.892 108.800 0.114 0.000 3.084 313 G HA2 0.311 4.271 3.960 0.000 0.000 0.254 313 G HA3 0.311 4.271 3.960 0.000 0.000 0.254 313 G C -0.497 174.231 174.900 -0.287 0.000 0.834 313 G CA 0.043 45.090 45.100 -0.089 0.000 1.999 313 G HN 0.425 nan 8.290 nan 0.000 0.611 314 F N -0.324 119.648 119.950 0.037 0.000 2.897 314 F HA 0.378 4.905 4.527 0.000 0.000 0.364 314 F C 1.630 177.472 175.800 0.070 0.000 0.940 314 F CA -0.429 57.596 58.000 0.041 0.000 1.106 314 F CB 0.059 39.079 39.000 0.033 0.000 1.034 314 F HN 0.275 nan 8.300 nan 0.000 0.583 315 A N 0.603 123.593 122.820 0.283 0.000 2.520 315 A HA 0.412 4.732 4.320 0.000 0.000 0.235 315 A C 0.622 178.366 177.584 0.268 0.000 1.065 315 A CA 0.971 53.197 52.037 0.315 0.000 0.764 315 A CB 0.063 19.251 19.000 0.313 0.000 1.002 315 A HN 0.221 nan 8.150 nan 0.000 0.502 316 S N 0.764 116.617 115.700 0.255 0.000 2.666 316 S HA 0.462 4.932 4.470 0.000 0.000 0.165 316 S C -0.162 174.360 174.600 -0.129 0.000 0.865 316 S CA 0.003 58.235 58.200 0.054 0.000 1.038 316 S CB -0.717 62.513 63.200 0.051 0.000 1.507 316 S HN 2.193 nan 8.310 nan 0.000 0.422 317 A N 3.446 125.976 122.820 -0.483 0.000 2.639 317 A HA 0.275 4.595 4.320 0.000 0.000 0.229 317 A C -0.030 177.378 177.584 -0.293 0.000 1.062 317 A CA 0.466 52.073 52.037 -0.718 0.000 0.761 317 A CB 0.016 18.552 19.000 -0.774 0.000 0.988 317 A HN 0.743 nan 8.150 nan 0.000 0.510 318 L N 3.015 124.103 121.223 -0.225 0.000 2.283 318 L HA 0.523 4.863 4.340 0.000 0.000 0.281 318 L C 0.077 176.902 176.870 -0.076 0.000 1.033 318 L CA -0.045 54.732 54.840 -0.104 0.000 0.848 318 L CB 0.174 42.200 42.059 -0.054 0.000 1.226 318 L HN 0.753 nan 8.230 nan 0.000 0.429 319 V N 2.320 122.197 119.914 -0.062 0.000 3.114 319 V HA 0.791 4.912 4.120 0.000 0.000 0.308 319 V C -2.524 173.554 176.094 -0.027 0.000 1.168 319 V CA -1.872 60.405 62.300 -0.039 0.000 1.015 319 V CB 1.624 33.422 31.823 -0.041 0.000 1.050 319 V HN 0.489 nan 8.190 nan 0.000 0.433 320 P HA 0.374 nan 4.420 nan 0.000 0.274 320 P C 0.268 177.550 177.300 -0.030 0.000 1.264 320 P CA -0.346 62.743 63.100 -0.019 0.000 0.795 320 P CB 0.623 32.313 31.700 -0.017 0.000 1.064 321 K N -0.753 119.624 120.400 -0.038 0.000 2.242 321 K HA 0.138 4.458 4.320 0.000 0.000 0.200 321 K C -0.290 176.234 176.600 -0.127 0.000 1.050 321 K CA 0.711 56.972 56.287 -0.044 0.000 0.981 321 K CB 0.327 32.815 32.500 -0.020 0.000 0.795 321 K HN 0.207 nan 8.250 nan 0.000 0.477 322 V N 1.591 121.393 119.914 -0.188 0.000 2.668 322 V HA 0.343 4.463 4.120 0.000 0.000 0.304 322 V C -0.582 175.388 176.094 -0.205 0.000 1.071 322 V CA -1.270 60.828 62.300 -0.336 0.000 0.894 322 V CB 1.411 32.880 31.823 -0.591 0.000 1.008 322 V HN -0.067 nan 8.190 nan 0.000 0.425 323 V N 0.451 120.262 119.914 -0.171 0.000 2.735 323 V HA 0.916 5.036 4.120 0.000 0.000 0.310 323 V C -0.303 175.720 176.094 -0.118 0.000 1.061 323 V CA -0.301 61.924 62.300 -0.124 0.000 0.913 323 V CB 1.807 33.575 31.823 -0.092 0.000 1.005 323 V HN 0.890 nan 8.190 nan 0.000 0.428 324 T N 2.915 117.399 114.554 -0.116 0.000 2.949 324 T HA 0.787 5.138 4.350 0.000 0.000 0.287 324 T C -0.906 173.735 174.700 -0.099 0.000 1.034 324 T CA -0.178 61.864 62.100 -0.098 0.000 1.018 324 T CB 1.673 70.480 68.868 -0.102 0.000 1.135 324 T HN 1.330 nan 8.240 nan 0.000 0.532 325 Q N 0.676 120.428 119.800 -0.080 0.000 2.430 325 Q HA 0.551 4.892 4.340 0.000 0.000 0.253 325 Q C -2.235 173.730 176.000 -0.058 0.000 0.945 325 Q CA -0.954 54.799 55.803 -0.083 0.000 0.964 325 Q CB 1.037 29.727 28.738 -0.080 0.000 1.460 325 Q HN 0.369 nan 8.270 nan 0.000 0.428 326 V N 3.029 122.908 119.914 -0.058 0.000 2.305 326 V HA 0.769 4.889 4.120 0.000 0.000 0.275 326 V C 0.970 177.048 176.094 -0.027 0.000 1.020 326 V CA 0.472 62.749 62.300 -0.038 0.000 0.811 326 V CB -0.063 31.735 31.823 -0.041 0.000 1.031 326 V HN 1.193 nan 8.190 nan 0.000 0.439 327 G N 4.858 113.651 108.800 -0.013 0.000 2.509 327 G HA2 -0.286 3.674 3.960 0.000 0.000 0.256 327 G HA3 -0.286 3.674 3.960 0.000 0.000 0.256 327 G C 1.071 175.981 174.900 0.016 0.000 1.152 327 G CA 0.630 45.732 45.100 0.004 0.000 0.951 327 G HN 1.350 nan 8.290 nan 0.000 0.559 328 S N -0.195 115.527 115.700 0.037 0.000 2.527 328 S HA 0.358 4.828 4.470 0.000 0.000 0.222 328 S C 1.145 175.760 174.600 0.024 0.000 0.985 328 S CA 1.162 59.419 58.200 0.095 0.000 0.921 328 S CB -0.142 63.140 63.200 0.136 0.000 0.772 328 S HN 1.577 nan 8.310 nan 0.000 0.529 329 V N 2.206 122.087 119.914 -0.055 0.000 2.614 329 V HA 0.417 4.537 4.120 0.000 0.000 0.291 329 V C 0.056 176.003 176.094 -0.245 0.000 1.049 329 V CA -0.236 61.973 62.300 -0.153 0.000 1.038 329 V CB 0.199 31.965 31.823 -0.096 0.000 0.980 329 V HN 0.439 nan 8.190 nan 0.000 0.481 330 I N 3.963 124.293 120.570 -0.399 0.000 2.649 330 I HA 0.362 4.532 4.170 0.000 0.000 0.275 330 I C -0.115 175.834 176.117 -0.281 0.000 1.180 330 I CA -0.167 60.924 61.300 -0.349 0.000 1.049 330 I CB 1.082 38.812 38.000 -0.451 0.000 1.234 330 I HN 0.724 nan 8.210 nan 0.000 0.506 331 E N 3.457 123.547 120.200 -0.183 0.000 2.243 331 E HA 0.402 4.753 4.350 0.000 0.000 0.260 331 E C -0.575 175.960 176.600 -0.108 0.000 0.985 331 E CA -0.917 55.405 56.400 -0.129 0.000 0.858 331 E CB 1.952 31.582 29.700 -0.117 0.000 1.210 331 E HN 0.403 nan 8.360 nan 0.000 0.411 332 E N 1.171 121.334 120.200 -0.061 0.000 2.354 332 E HA 0.189 4.539 4.350 0.000 0.000 0.269 332 E C -1.122 175.409 176.600 -0.115 0.000 1.036 332 E CA -0.285 56.090 56.400 -0.042 0.000 0.876 332 E CB 0.729 30.473 29.700 0.075 0.000 1.009 332 E HN 0.296 nan 8.360 nan 0.000 0.416 333 L N 3.771 124.921 121.223 -0.122 0.000 2.309 333 L HA 0.240 4.580 4.340 0.000 0.000 0.282 333 L C -0.562 176.248 176.870 -0.100 0.000 1.036 333 L CA -0.566 54.181 54.840 -0.155 0.000 0.806 333 L CB 1.360 43.327 42.059 -0.153 0.000 1.220 333 L HN 0.613 nan 8.230 nan 0.000 0.429 334 D N 2.026 122.363 120.400 -0.105 0.000 2.564 334 D HA 0.031 4.671 4.640 0.000 0.000 0.226 334 D C 1.359 177.727 176.300 0.114 0.000 1.149 334 D CA -0.224 53.807 54.000 0.053 0.000 0.994 334 D CB 0.762 41.627 40.800 0.108 0.000 1.029 334 D HN 0.632 nan 8.370 nan 0.000 0.517 335 T N -0.819 113.764 114.554 0.049 0.000 3.026 335 T HA -0.233 4.117 4.350 0.000 0.000 0.271 335 T C 1.876 176.637 174.700 0.102 0.000 1.149 335 T CA 1.222 63.363 62.100 0.068 0.000 1.088 335 T CB -0.256 68.632 68.868 0.033 0.000 0.857 335 T HN 0.198 nan 8.240 nan 0.000 0.551 336 S N 1.344 117.092 115.700 0.080 0.000 2.380 336 S HA -0.211 4.259 4.470 0.000 0.000 0.229 336 S C 0.945 175.467 174.600 -0.131 0.000 1.043 336 S CA 0.991 59.147 58.200 -0.074 0.000 1.038 336 S CB -0.768 62.297 63.200 -0.225 0.000 0.872 336 S HN 0.760 nan 8.310 nan 0.000 0.456 337 Y N 1.186 121.502 120.300 0.027 0.000 2.676 337 Y HA 0.441 4.991 4.550 0.000 0.000 0.331 337 Y C 0.282 176.225 175.900 0.072 0.000 1.128 337 Y CA -1.136 56.983 58.100 0.033 0.000 1.360 337 Y CB -0.947 37.511 38.460 -0.003 0.000 1.176 337 Y HN 0.199 nan 8.280 nan 0.000 0.518 338 c N 0.314 119.034 118.600 0.200 0.000 2.783 338 c HA 0.539 5.109 4.570 0.000 0.000 0.312 338 c C 0.300 174.504 174.090 0.190 0.000 1.182 338 c CA -1.602 54.858 56.329 0.218 0.000 1.432 338 c CB 0.946 43.561 42.510 0.174 0.000 1.933 338 c HN 0.245 nan 8.230 nan 0.000 0.473 339 I N 2.109 122.816 120.570 0.229 0.000 2.519 339 I HA 0.252 4.422 4.170 0.000 0.000 0.287 339 I C 0.449 176.661 176.117 0.160 0.000 1.047 339 I CA 0.485 61.884 61.300 0.165 0.000 1.381 339 I CB 0.722 38.804 38.000 0.136 0.000 1.417 339 I HN 0.725 nan 8.210 nan 0.000 0.540 340 E N 5.107 125.377 120.200 0.116 0.000 2.207 340 E HA 0.305 4.655 4.350 0.000 0.000 0.250 340 E C -0.931 175.703 176.600 0.057 0.000 0.890 340 E CA -0.449 56.005 56.400 0.091 0.000 0.749 340 E CB 1.130 30.889 29.700 0.099 0.000 1.193 340 E HN 0.583 nan 8.360 nan 0.000 0.423 341 T N 2.527 117.117 114.554 0.061 0.000 2.814 341 T HA 0.006 4.356 4.350 0.000 0.000 0.284 341 T C 0.824 175.515 174.700 -0.016 0.000 0.998 341 T CA -0.511 61.618 62.100 0.048 0.000 0.935 341 T CB 0.920 69.859 68.868 0.119 0.000 1.167 341 T HN 0.522 nan 8.240 nan 0.000 0.545 342 D N -0.549 119.839 120.400 -0.020 0.000 2.091 342 D HA -0.048 4.592 4.640 0.000 0.000 0.199 342 D C 1.890 178.155 176.300 -0.058 0.000 0.980 342 D CA 1.038 55.006 54.000 -0.053 0.000 0.831 342 D CB 0.237 41.014 40.800 -0.037 0.000 0.987 342 D HN 0.110 nan 8.370 nan 0.000 0.460 343 L N 0.411 121.615 121.223 -0.033 0.000 2.168 343 L HA 0.132 4.472 4.340 0.000 0.000 0.203 343 L C 0.200 177.030 176.870 -0.065 0.000 1.078 343 L CA 1.128 55.946 54.840 -0.037 0.000 0.780 343 L CB -0.114 41.935 42.059 -0.017 0.000 0.939 343 L HN -0.116 nan 8.230 nan 0.000 0.451 344 D N -2.026 118.314 120.400 -0.099 0.000 2.374 344 D HA 0.520 5.160 4.640 0.000 0.000 0.239 344 D C -1.183 174.949 176.300 -0.280 0.000 0.991 344 D CA -0.329 53.520 54.000 -0.251 0.000 0.960 344 D CB 2.109 42.629 40.800 -0.467 0.000 1.284 344 D HN -0.269 nan 8.370 nan 0.000 0.512 345 L N 2.133 123.155 121.223 -0.335 0.000 2.353 345 L HA 0.337 4.677 4.340 0.000 0.000 0.270 345 L C -1.517 175.202 176.870 -0.252 0.000 1.003 345 L CA -0.502 54.238 54.840 -0.167 0.000 0.862 345 L CB 0.448 42.492 42.059 -0.026 0.000 1.221 345 L HN 0.378 nan 8.230 nan 0.000 0.430 346 Y N 3.572 123.922 120.300 0.083 0.000 2.650 346 Y HA 0.296 4.846 4.550 0.000 0.000 0.343 346 Y C 0.547 176.658 175.900 0.352 0.000 1.078 346 Y CA -0.393 57.793 58.100 0.143 0.000 1.356 346 Y CB 0.078 38.484 38.460 -0.091 0.000 1.204 346 Y HN 0.473 nan 8.280 nan 0.000 0.508 347 c N 0.404 119.227 118.600 0.371 0.000 2.362 347 c HA 0.272 4.842 4.570 0.000 0.000 0.363 347 c C 1.859 176.005 174.090 0.094 0.000 1.220 347 c CA -0.407 56.081 56.329 0.266 0.000 2.379 347 c CB 1.428 44.008 42.510 0.116 0.000 2.351 347 c HN 0.837 nan 8.230 nan 0.000 0.582 348 T N -0.352 114.175 114.554 -0.045 0.000 3.014 348 T HA 0.196 4.546 4.350 0.000 0.000 0.250 348 T C 0.579 175.181 174.700 -0.163 0.000 1.060 348 T CA 0.537 62.471 62.100 -0.276 0.000 1.040 348 T CB -0.148 68.610 68.868 -0.182 0.000 0.971 348 T HN 0.734 nan 8.240 nan 0.000 0.497 349 R N 0.117 120.545 120.500 -0.121 0.000 2.741 349 R HA 0.384 4.724 4.340 0.000 0.000 0.274 349 R C -1.906 174.262 176.300 -0.221 0.000 1.029 349 R CA -0.581 55.390 56.100 -0.216 0.000 0.880 349 R CB 0.814 30.889 30.300 -0.374 0.000 1.264 349 R HN 0.174 nan 8.270 nan 0.000 0.465 350 I N 2.999 123.414 120.570 -0.258 0.000 2.862 350 I HA 0.190 4.360 4.170 0.000 0.000 0.285 350 I C -0.099 175.840 176.117 -0.297 0.000 1.339 350 I CA -0.439 60.727 61.300 -0.223 0.000 1.002 350 I CB 1.346 39.255 38.000 -0.152 0.000 1.618 350 I HN 0.178 nan 8.210 nan 0.000 0.593 351 V N 3.767 123.435 119.914 -0.408 0.000 2.686 351 V HA 0.479 4.599 4.120 0.000 0.000 0.295 351 V C 0.798 176.581 176.094 -0.518 0.000 1.055 351 V CA 0.261 62.292 62.300 -0.447 0.000 1.050 351 V CB 1.520 33.070 31.823 -0.454 0.000 0.984 351 V HN 0.832 nan 8.190 nan 0.000 0.482 352 T N 1.248 115.384 114.554 -0.697 0.000 2.762 352 T HA 0.791 5.141 4.350 0.000 0.000 0.301 352 T C -1.328 172.735 174.700 -1.063 0.000 1.299 352 T CA -0.653 60.966 62.100 -0.801 0.000 1.005 352 T CB 1.790 70.433 68.868 -0.376 0.000 1.377 352 T HN 0.177 nan 8.240 nan 0.000 0.504 353 F N -0.166 119.759 119.950 -0.042 0.000 2.601 353 F HA 0.723 5.250 4.527 0.000 0.000 0.309 353 F C -2.704 173.070 175.800 -0.043 0.000 1.089 353 F CA -2.401 55.578 58.000 -0.034 0.000 0.940 353 F CB 1.516 40.502 39.000 -0.023 0.000 1.273 353 F HN 0.414 nan 8.300 nan 0.000 0.450 354 P HA 0.510 nan 4.420 nan 0.000 0.276 354 P C -0.986 176.354 177.300 0.067 0.000 1.261 354 P CA -0.559 62.579 63.100 0.064 0.000 0.800 354 P CB 0.718 32.451 31.700 0.054 0.000 1.066 355 M N -1.654 117.968 119.600 0.037 0.000 2.572 355 M HA 0.497 4.977 4.480 0.000 0.000 0.299 355 M C 0.031 176.363 176.300 0.054 0.000 1.205 355 M CA -1.072 54.253 55.300 0.041 0.000 0.876 355 M CB 1.869 34.485 32.600 0.027 0.000 1.728 355 M HN 0.152 nan 8.290 nan 0.000 0.458 356 S N 1.889 117.618 115.700 0.049 0.000 2.553 356 S HA 0.074 4.544 4.470 0.000 0.000 0.293 356 S C -1.411 173.240 174.600 0.084 0.000 1.296 356 S CA -0.471 57.762 58.200 0.054 0.000 1.046 356 S CB 0.261 63.486 63.200 0.041 0.000 0.810 356 S HN 0.720 nan 8.310 nan 0.000 0.505 357 P HA 0.036 nan 4.420 nan 0.000 0.223 357 P C 1.462 178.809 177.300 0.079 0.000 1.151 357 P CA 1.357 64.516 63.100 0.098 0.000 0.787 357 P CB -0.468 31.267 31.700 0.059 0.000 0.788 358 G N 0.843 109.680 108.800 0.063 0.000 2.404 358 G HA2 -0.174 3.787 3.960 0.000 0.000 0.215 358 G HA3 -0.174 3.787 3.960 0.000 0.000 0.215 358 G C 1.542 176.485 174.900 0.072 0.000 1.174 358 G CA 0.378 45.510 45.100 0.053 0.000 0.780 358 G HN 0.076 nan 8.290 nan 0.000 0.537 359 I N 0.325 120.943 120.570 0.080 0.000 2.069 359 I HA -0.219 3.951 4.170 0.000 0.000 0.237 359 I C 2.435 178.644 176.117 0.153 0.000 1.053 359 I CA 1.161 62.512 61.300 0.084 0.000 1.311 359 I CB -1.453 36.585 38.000 0.064 0.000 1.030 359 I HN 0.214 nan 8.210 nan 0.000 0.398 360 Y N 1.760 122.064 120.300 0.007 0.000 2.069 360 Y HA -0.333 4.218 4.550 0.000 0.000 0.278 360 Y C 3.064 178.969 175.900 0.009 0.000 1.175 360 Y CA 1.735 59.838 58.100 0.006 0.000 1.134 360 Y CB -1.089 37.375 38.460 0.007 0.000 0.965 360 Y HN 0.170 nan 8.280 nan 0.000 0.498 361 S N -0.800 114.941 115.700 0.069 0.000 2.365 361 S HA -0.280 4.190 4.470 0.000 0.000 0.225 361 S C 2.479 177.092 174.600 0.022 0.000 1.039 361 S CA 1.641 59.802 58.200 -0.065 0.000 1.033 361 S CB -1.232 61.939 63.200 -0.048 0.000 0.887 361 S HN 0.722 nan 8.310 nan 0.000 0.447 362 c N 1.230 119.870 118.600 0.066 0.000 2.581 362 c HA 0.003 4.573 4.570 0.000 0.000 0.287 362 c C 2.520 176.657 174.090 0.078 0.000 1.241 362 c CA 1.194 57.563 56.329 0.066 0.000 1.747 362 c CB -1.671 40.875 42.510 0.059 0.000 2.090 362 c HN 0.702 nan 8.230 nan 0.000 0.460 363 L N 1.551 122.830 121.223 0.094 0.000 2.064 363 L HA -0.156 4.184 4.340 0.000 0.000 0.216 363 L C 1.636 178.572 176.870 0.110 0.000 1.077 363 L CA 1.989 56.882 54.840 0.089 0.000 0.766 363 L CB -0.849 41.260 42.059 0.083 0.000 0.890 363 L HN 0.616 nan 8.230 nan 0.000 0.435 364 S N -0.292 115.510 115.700 0.170 0.000 3.869 364 S HA 0.469 4.939 4.470 0.000 0.000 0.241 364 S C 1.093 175.733 174.600 0.067 0.000 1.363 364 S CA -0.179 58.114 58.200 0.154 0.000 0.894 364 S CB 0.478 63.847 63.200 0.282 0.000 1.519 364 S HN 0.601 nan 8.310 nan 0.000 0.470 365 G N 2.983 111.816 108.800 0.056 0.000 3.548 365 G HA2 -0.400 3.560 3.960 0.000 0.000 0.224 365 G HA3 -0.400 3.560 3.960 0.000 0.000 0.224 365 G C 0.354 175.272 174.900 0.031 0.000 1.351 365 G CA 0.249 45.370 45.100 0.036 0.000 0.905 365 G HN 0.854 nan 8.290 nan 0.000 0.561 366 N N 1.427 120.139 118.700 0.020 0.000 2.374 366 N HA 0.232 4.972 4.740 0.000 0.000 0.241 366 N C 0.990 176.527 175.510 0.045 0.000 1.262 366 N CA 1.558 54.622 53.050 0.022 0.000 0.880 366 N CB 0.822 39.312 38.487 0.005 0.000 1.105 366 N HN 0.381 nan 8.380 nan 0.000 0.438 367 T N 0.934 115.521 114.554 0.054 0.000 3.019 367 T HA -0.014 4.337 4.350 0.000 0.000 0.247 367 T C 1.800 176.566 174.700 0.111 0.000 0.992 367 T CA 0.323 62.474 62.100 0.086 0.000 1.036 367 T CB -0.259 68.658 68.868 0.081 0.000 1.063 367 T HN 0.597 nan 8.240 nan 0.000 0.476 368 S N 1.934 117.678 115.700 0.074 0.000 2.353 368 S HA -0.142 4.328 4.470 0.000 0.000 0.222 368 S C 2.453 177.107 174.600 0.089 0.000 1.035 368 S CA 1.663 59.903 58.200 0.067 0.000 1.025 368 S CB -0.652 62.569 63.200 0.035 0.000 0.902 368 S HN 0.505 nan 8.310 nan 0.000 0.440 369 A N 0.374 123.235 122.820 0.068 0.000 2.054 369 A HA -0.127 4.193 4.320 0.000 0.000 0.223 369 A C 1.502 179.144 177.584 0.097 0.000 1.169 369 A CA 1.165 53.240 52.037 0.064 0.000 0.655 369 A CB -1.671 17.354 19.000 0.040 0.000 0.812 369 A HN 0.639 nan 8.150 nan 0.000 0.462 370 c N 0.730 119.413 118.600 0.139 0.000 2.596 370 c HA 0.266 4.836 4.570 0.000 0.000 0.414 370 c C 0.719 174.961 174.090 0.254 0.000 1.396 370 c CA 0.101 56.524 56.329 0.156 0.000 1.698 370 c CB -1.233 41.384 42.510 0.179 0.000 2.572 370 c HN 0.571 nan 8.230 nan 0.000 0.604 371 M N 6.384 126.060 119.600 0.126 0.000 2.080 371 M HA 0.308 4.789 4.480 0.000 0.000 0.350 371 M C -0.646 175.735 176.300 0.135 0.000 1.143 371 M CA -0.164 55.241 55.300 0.175 0.000 1.064 371 M CB 0.362 33.013 32.600 0.085 0.000 1.429 371 M HN 0.589 nan 8.290 nan 0.000 0.418 372 Y N 1.116 121.431 120.300 0.025 0.000 2.262 372 Y HA 0.585 5.136 4.550 0.000 0.000 0.368 372 Y C 1.136 177.053 175.900 0.029 0.000 1.352 372 Y CA -0.478 57.641 58.100 0.031 0.000 1.760 372 Y CB 0.519 39.002 38.460 0.039 0.000 1.627 372 Y HN 0.763 nan 8.280 nan 0.000 0.606 373 S N -1.020 114.800 115.700 0.200 0.000 2.627 373 S HA 0.481 4.951 4.470 0.000 0.000 0.270 373 S C -2.059 172.620 174.600 0.131 0.000 1.147 373 S CA -1.163 57.111 58.200 0.123 0.000 0.944 373 S CB 0.881 64.122 63.200 0.069 0.000 1.201 373 S HN 0.617 nan 8.310 nan 0.000 0.479 374 K N 0.616 121.079 120.400 0.106 0.000 3.157 374 K HA 0.405 4.725 4.320 0.000 0.000 0.173 374 K C -0.312 176.343 176.600 0.092 0.000 1.127 374 K CA -0.610 55.756 56.287 0.133 0.000 0.849 374 K CB 0.446 33.082 32.500 0.226 0.000 1.038 374 K HN 0.479 nan 8.250 nan 0.000 0.603 375 T N -0.633 113.956 114.554 0.060 0.000 3.067 375 T HA -0.021 4.329 4.350 0.000 0.000 0.257 375 T C 0.492 175.213 174.700 0.035 0.000 1.105 375 T CA 0.382 62.505 62.100 0.039 0.000 1.104 375 T CB -0.007 68.874 68.868 0.023 0.000 0.925 375 T HN 0.342 nan 8.240 nan 0.000 0.498 376 E N 1.390 121.613 120.200 0.038 0.000 2.467 376 E HA 0.384 4.734 4.350 0.000 0.000 0.264 376 E C 0.700 177.312 176.600 0.020 0.000 1.020 376 E CA 0.253 56.666 56.400 0.020 0.000 0.945 376 E CB 0.259 29.968 29.700 0.015 0.000 0.942 376 E HN 0.386 nan 8.360 nan 0.000 0.449 377 G N 1.002 109.803 108.800 0.002 0.000 2.535 377 G HA2 0.442 4.402 3.960 0.000 0.000 0.303 377 G HA3 0.442 4.402 3.960 0.000 0.000 0.303 377 G C 0.633 175.525 174.900 -0.013 0.000 1.237 377 G CA -0.067 45.034 45.100 0.001 0.000 0.986 377 G HN 0.595 nan 8.290 nan 0.000 0.494 378 A N -0.639 122.175 122.820 -0.011 0.000 1.873 378 A HA 0.025 4.345 4.320 0.000 0.000 0.215 378 A C 2.234 179.800 177.584 -0.030 0.000 1.186 378 A CA 1.024 53.048 52.037 -0.022 0.000 0.616 378 A CB -0.534 18.460 19.000 -0.011 0.000 0.823 378 A HN 0.474 nan 8.150 nan 0.000 0.442 379 L N 0.873 122.081 121.223 -0.025 0.000 2.622 379 L HA -0.013 4.327 4.340 0.000 0.000 0.233 379 L C 1.401 178.241 176.870 -0.050 0.000 1.156 379 L CA 0.557 55.379 54.840 -0.031 0.000 0.866 379 L CB -1.000 41.046 42.059 -0.022 0.000 0.980 379 L HN 0.532 nan 8.230 nan 0.000 0.448 380 T N -1.742 112.778 114.554 -0.056 0.000 2.888 380 T HA 0.014 4.364 4.350 0.000 0.000 0.301 380 T C 0.408 175.034 174.700 -0.124 0.000 1.001 380 T CA -0.317 61.734 62.100 -0.082 0.000 1.147 380 T CB 0.955 69.783 68.868 -0.066 0.000 0.931 380 T HN 0.075 nan 8.240 nan 0.000 0.541 381 T N 5.624 120.057 114.554 -0.202 0.000 2.851 381 T HA 0.318 4.668 4.350 0.000 0.000 0.298 381 T C -1.402 173.079 174.700 -0.364 0.000 0.977 381 T CA -1.704 60.176 62.100 -0.366 0.000 1.126 381 T CB 0.403 68.870 68.868 -0.669 0.000 0.916 381 T HN 0.669 nan 8.240 nan 0.000 0.529 382 P HA 0.193 nan 4.420 nan 0.000 0.243 382 P C -1.284 176.028 177.300 0.020 0.000 1.668 382 P CA -0.187 62.865 63.100 -0.079 0.000 0.898 382 P CB -0.873 30.835 31.700 0.013 0.000 1.637 383 Y N -1.672 118.623 120.300 -0.007 0.000 2.638 383 Y HA 0.571 5.121 4.550 0.000 0.000 0.334 383 Y C -1.014 174.884 175.900 -0.003 0.000 1.182 383 Y CA -1.873 56.224 58.100 -0.006 0.000 1.102 383 Y CB 0.354 38.809 38.460 -0.007 0.000 1.343 383 Y HN -0.069 nan 8.280 nan 0.000 0.463 384 M N 0.677 120.407 119.600 0.216 0.000 2.775 384 M HA 0.908 5.388 4.480 0.000 0.000 0.296 384 M C -1.352 175.054 176.300 0.176 0.000 1.248 384 M CA -0.788 54.596 55.300 0.139 0.000 0.800 384 M CB 2.399 35.028 32.600 0.049 0.000 1.765 384 M HN 0.660 nan 8.290 nan 0.000 0.472 385 T N 1.421 116.042 114.554 0.112 0.000 2.952 385 T HA 0.826 5.176 4.350 0.000 0.000 0.286 385 T C -1.526 173.202 174.700 0.046 0.000 1.024 385 T CA -0.506 61.642 62.100 0.081 0.000 1.029 385 T CB 1.488 70.401 68.868 0.074 0.000 1.094 385 T HN 0.543 nan 8.240 nan 0.000 0.515 386 L N 2.474 123.715 121.223 0.031 0.000 2.795 386 L HA 0.337 4.678 4.340 0.000 0.000 0.260 386 L C -0.700 176.175 176.870 0.007 0.000 0.935 386 L CA -0.385 54.464 54.840 0.016 0.000 0.985 386 L CB 0.992 43.061 42.059 0.018 0.000 1.433 386 L HN 0.734 nan 8.230 nan 0.000 0.447 387 K N 4.057 124.457 120.400 -0.001 0.000 3.356 387 K HA -0.178 4.142 4.320 0.000 0.000 0.270 387 K C 0.950 177.551 176.600 0.002 0.000 0.901 387 K CA 0.965 57.250 56.287 -0.004 0.000 0.688 387 K CB -1.480 31.015 32.500 -0.009 0.000 1.460 387 K HN 1.338 nan 8.250 nan 0.000 0.458 388 G N -0.348 108.456 108.800 0.007 0.000 2.176 388 G HA2 -0.350 3.610 3.960 0.000 0.000 0.252 388 G HA3 -0.350 3.610 3.960 0.000 0.000 0.252 388 G C -0.061 174.842 174.900 0.006 0.000 1.024 388 G CA 0.475 45.580 45.100 0.008 0.000 0.755 388 G HN 1.060 nan 8.290 nan 0.000 0.507 389 S N -2.594 113.110 115.700 0.008 0.000 2.625 389 S HA 0.809 5.279 4.470 0.000 0.000 0.271 389 S C -0.798 173.810 174.600 0.012 0.000 1.161 389 S CA -0.234 57.968 58.200 0.005 0.000 0.820 389 S CB 2.738 65.940 63.200 0.004 0.000 1.137 389 S HN 1.850 nan 8.310 nan 0.000 0.470 390 V N 1.004 120.923 119.914 0.008 0.000 2.524 390 V HA 0.671 4.791 4.120 0.000 0.000 0.297 390 V C -1.393 174.719 176.094 0.031 0.000 1.035 390 V CA -0.804 61.512 62.300 0.025 0.000 0.867 390 V CB 0.775 32.596 31.823 -0.003 0.000 1.004 390 V HN 0.907 nan 8.190 nan 0.000 0.426 391 I N 6.712 127.315 120.570 0.055 0.000 2.441 391 I HA 0.773 4.943 4.170 0.000 0.000 0.287 391 I C 0.609 176.779 176.117 0.089 0.000 1.049 391 I CA 0.753 62.084 61.300 0.053 0.000 1.381 391 I CB 1.405 39.434 38.000 0.047 0.000 1.409 391 I HN 0.965 nan 8.210 nan 0.000 0.523 392 A N 5.060 127.922 122.820 0.071 0.000 2.572 392 A HA 0.478 4.798 4.320 0.000 0.000 0.295 392 A C -0.808 176.812 177.584 0.061 0.000 1.072 392 A CA -0.735 51.365 52.037 0.106 0.000 0.691 392 A CB 1.292 20.349 19.000 0.096 0.000 1.291 392 A HN 0.582 nan 8.150 nan 0.000 0.404 393 N N 1.477 120.219 118.700 0.070 0.000 2.807 393 N HA 0.073 4.813 4.740 0.000 0.000 0.259 393 N C 0.510 176.032 175.510 0.020 0.000 1.149 393 N CA -0.195 52.873 53.050 0.030 0.000 1.042 393 N CB -0.046 38.458 38.487 0.027 0.000 1.367 393 N HN 0.533 nan 8.380 nan 0.000 0.516 394 c N 1.813 120.414 118.600 0.001 0.000 2.460 394 c HA -0.046 4.524 4.570 0.000 0.000 0.291 394 c C 2.201 176.278 174.090 -0.021 0.000 1.493 394 c CA 0.439 56.762 56.329 -0.010 0.000 1.748 394 c CB -1.178 41.321 42.510 -0.019 0.000 1.656 394 c HN 0.680 nan 8.230 nan 0.000 0.576 395 K N 0.000 120.381 120.400 -0.033 0.000 2.244 395 K HA 0.124 4.444 4.320 0.000 0.000 0.200 395 K C 2.007 178.594 176.600 -0.022 0.000 1.052 395 K CA 0.527 56.787 56.287 -0.045 0.000 0.980 395 K CB -0.181 32.265 32.500 -0.090 0.000 0.838 395 K HN 0.284 nan 8.250 nan 0.000 0.481 396 M N 0.953 120.546 119.600 -0.012 0.000 2.175 396 M HA -0.035 4.445 4.480 0.000 0.000 0.264 396 M C -0.187 176.117 176.300 0.007 0.000 1.063 396 M CA 1.194 56.489 55.300 -0.007 0.000 1.119 396 M CB 0.279 32.877 32.600 -0.003 0.000 1.377 396 M HN 0.139 nan 8.290 nan 0.000 0.415 397 T N -2.686 111.882 114.554 0.023 0.000 2.916 397 T HA 0.408 4.758 4.350 0.000 0.000 0.292 397 T C -0.368 174.338 174.700 0.010 0.000 1.064 397 T CA -1.000 61.118 62.100 0.029 0.000 1.011 397 T CB 1.534 70.445 68.868 0.070 0.000 1.152 397 T HN -0.026 nan 8.240 nan 0.000 0.510 398 T N 1.584 116.140 114.554 0.003 0.000 2.776 398 T HA 0.272 4.622 4.350 0.000 0.000 0.292 398 T C 0.148 174.835 174.700 -0.021 0.000 0.921 398 T CA -0.500 61.596 62.100 -0.007 0.000 1.038 398 T CB -0.999 67.866 68.868 -0.006 0.000 0.910 398 T HN 0.726 nan 8.240 nan 0.000 0.536 399 c N 5.829 124.414 118.600 -0.026 0.000 2.416 399 c HA 0.381 4.951 4.570 0.000 0.000 0.355 399 c C 1.117 175.185 174.090 -0.036 0.000 1.211 399 c CA -0.963 55.341 56.329 -0.042 0.000 1.699 399 c CB -1.622 40.864 42.510 -0.039 0.000 2.310 399 c HN 0.850 nan 8.230 nan 0.000 0.539 400 R N 2.263 122.738 120.500 -0.042 0.000 2.480 400 R HA 0.592 4.932 4.340 0.000 0.000 0.306 400 R C -1.008 175.270 176.300 -0.036 0.000 0.958 400 R CA -0.391 55.690 56.100 -0.032 0.000 0.861 400 R CB 0.487 30.772 30.300 -0.026 0.000 1.171 400 R HN 0.568 nan 8.270 nan 0.000 0.445 401 c N 4.150 122.732 118.600 -0.030 0.000 2.227 401 c HA 0.487 5.057 4.570 0.000 0.000 0.333 401 c C 1.797 175.872 174.090 -0.025 0.000 1.145 401 c CA -0.077 56.234 56.329 -0.030 0.000 1.643 401 c CB -0.727 41.767 42.510 -0.026 0.000 2.185 401 c HN 1.022 nan 8.230 nan 0.000 0.497 402 A N 3.940 126.744 122.820 -0.026 0.000 1.873 402 A HA -0.173 4.147 4.320 0.000 0.000 0.218 402 A C 2.100 179.672 177.584 -0.019 0.000 1.193 402 A CA 2.211 54.235 52.037 -0.021 0.000 0.629 402 A CB -0.676 18.311 19.000 -0.022 0.000 0.826 402 A HN 0.941 nan 8.150 nan 0.000 0.447 403 D N -0.061 120.327 120.400 -0.021 0.000 1.971 403 D HA -0.046 4.594 4.640 0.000 0.000 0.253 403 D C -1.718 174.571 176.300 -0.017 0.000 1.019 403 D CA 0.394 54.382 54.000 -0.020 0.000 0.947 403 D CB -1.052 39.735 40.800 -0.022 0.000 1.256 403 D HN 0.155 nan 8.370 nan 0.000 0.493 404 P HA 0.170 nan 4.420 nan 0.000 0.269 404 P C -2.247 175.044 177.300 -0.014 0.000 1.263 404 P CA -0.658 62.434 63.100 -0.015 0.000 0.813 404 P CB 0.738 32.429 31.700 -0.014 0.000 0.868 405 P HA 0.212 nan 4.420 nan 0.000 0.268 405 P C 0.169 177.463 177.300 -0.011 0.000 1.208 405 P CA 0.631 63.724 63.100 -0.012 0.000 0.777 405 P CB 0.764 32.458 31.700 -0.010 0.000 0.875 406 G N 1.152 109.945 108.800 -0.011 0.000 2.352 406 G HA2 0.203 4.163 3.960 0.000 0.000 0.305 406 G HA3 0.203 4.163 3.960 0.000 0.000 0.305 406 G C -1.470 173.423 174.900 -0.011 0.000 1.537 406 G CA -0.804 44.290 45.100 -0.009 0.000 0.959 406 G HN 0.412 nan 8.290 nan 0.000 0.668 407 I N 2.054 122.619 120.570 -0.009 0.000 2.395 407 I HA 0.267 4.437 4.170 0.000 0.000 0.282 407 I C 0.825 176.936 176.117 -0.010 0.000 1.107 407 I CA -0.527 60.767 61.300 -0.010 0.000 1.210 407 I CB 0.575 38.572 38.000 -0.005 0.000 1.456 407 I HN 0.368 nan 8.210 nan 0.000 0.504 408 I N 3.501 124.062 120.570 -0.015 0.000 3.015 408 I HA -0.188 3.982 4.170 0.000 0.000 0.309 408 I C 0.650 176.759 176.117 -0.014 0.000 1.229 408 I CA 1.324 62.615 61.300 -0.015 0.000 1.430 408 I CB 0.292 38.279 38.000 -0.021 0.000 1.347 408 I HN 0.490 nan 8.210 nan 0.000 0.544 409 S N 6.617 122.311 115.700 -0.011 0.000 2.572 409 S HA 0.368 4.838 4.470 0.000 0.000 0.274 409 S C -0.477 174.113 174.600 -0.018 0.000 1.150 409 S CA -0.943 57.248 58.200 -0.014 0.000 0.944 409 S CB 1.393 64.590 63.200 -0.006 0.000 1.071 409 S HN 0.636 nan 8.310 nan 0.000 0.479 410 Q N 3.311 123.088 119.800 -0.038 0.000 2.189 410 Q HA 0.606 4.946 4.340 0.000 0.000 0.193 410 Q C -0.842 175.110 176.000 -0.080 0.000 1.034 410 Q CA -0.921 54.851 55.803 -0.051 0.000 1.062 410 Q CB 0.444 29.143 28.738 -0.064 0.000 1.118 410 Q HN 0.539 nan 8.270 nan 0.000 0.569 411 N N -0.812 117.833 118.700 -0.092 0.000 2.452 411 N HA 0.162 4.902 4.740 0.000 0.000 0.277 411 N C -1.719 173.741 175.510 -0.083 0.000 1.078 411 N CA -0.520 52.469 53.050 -0.102 0.000 0.947 411 N CB 1.003 39.550 38.487 0.100 0.000 1.655 411 N HN 0.544 nan 8.380 nan 0.000 0.490 412 Y N 1.380 121.688 120.300 0.014 0.000 2.415 412 Y HA -0.117 4.433 4.550 0.000 0.000 0.416 412 Y C 1.796 177.705 175.900 0.015 0.000 1.055 412 Y CA 1.807 59.915 58.100 0.013 0.000 1.512 412 Y CB -1.009 37.457 38.460 0.009 0.000 1.107 412 Y HN 0.866 nan 8.280 nan 0.000 0.437 413 G N 1.182 110.015 108.800 0.054 0.000 2.352 413 G HA2 -0.252 3.708 3.960 0.000 0.000 0.204 413 G HA3 -0.252 3.708 3.960 0.000 0.000 0.204 413 G C 1.007 175.921 174.900 0.024 0.000 1.004 413 G CA 0.181 45.313 45.100 0.053 0.000 0.648 413 G HN 0.519 nan 8.290 nan 0.000 0.491 414 E N 0.217 120.414 120.200 -0.005 0.000 2.028 414 E HA 0.274 4.624 4.350 0.000 0.000 0.190 414 E C 2.387 178.980 176.600 -0.013 0.000 0.984 414 E CA 1.570 57.964 56.400 -0.011 0.000 0.800 414 E CB -0.173 29.510 29.700 -0.029 0.000 0.758 414 E HN 1.531 nan 8.360 nan 0.000 0.448 415 A N -0.619 122.177 122.820 -0.041 0.000 3.925 415 A HA -0.269 4.051 4.320 0.000 0.000 0.247 415 A C 0.736 178.314 177.584 -0.011 0.000 0.630 415 A CA 1.687 53.711 52.037 -0.021 0.000 1.174 415 A CB -1.959 17.057 19.000 0.025 0.000 1.222 415 A HN 0.533 nan 8.150 nan 0.000 0.676 416 V N -4.975 114.935 119.914 -0.007 0.000 3.232 416 V HA 0.916 5.036 4.120 0.000 0.000 0.303 416 V C -0.252 175.843 176.094 0.001 0.000 1.311 416 V CA -0.037 62.266 62.300 0.004 0.000 1.061 416 V CB 1.755 33.590 31.823 0.019 0.000 1.085 416 V HN 1.120 nan 8.190 nan 0.000 0.447 417 S N 0.210 115.913 115.700 0.006 0.000 2.634 417 S HA 0.778 5.248 4.470 0.000 0.000 0.296 417 S C 0.043 174.649 174.600 0.009 0.000 1.104 417 S CA -0.449 57.753 58.200 0.003 0.000 0.920 417 S CB 2.015 65.212 63.200 -0.005 0.000 1.111 417 S HN 0.858 nan 8.310 nan 0.000 0.493 418 L N 1.505 122.731 121.223 0.005 0.000 2.349 418 L HA 0.503 4.843 4.340 0.000 0.000 0.200 418 L C -0.097 176.773 176.870 -0.000 0.000 1.064 418 L CA 0.531 55.375 54.840 0.006 0.000 0.821 418 L CB -0.229 41.834 42.059 0.006 0.000 1.027 418 L HN 0.775 nan 8.230 nan 0.000 0.476 419 I N 1.073 121.639 120.570 -0.007 0.000 7.772 419 I HA -0.295 3.875 4.170 0.000 0.000 0.126 419 I C -0.432 175.678 176.117 -0.012 0.000 1.801 419 I CA -0.010 61.282 61.300 -0.014 0.000 2.133 419 I CB -1.415 36.569 38.000 -0.026 0.000 3.629 419 I HN 0.277 nan 8.210 nan 0.000 0.198 420 D N 3.468 123.863 120.400 -0.009 0.000 2.478 420 D HA 0.306 4.946 4.640 0.000 0.000 0.274 420 D C 1.417 177.710 176.300 -0.011 0.000 1.234 420 D CA -0.355 53.641 54.000 -0.008 0.000 1.069 420 D CB 0.649 41.446 40.800 -0.005 0.000 1.113 420 D HN 0.335 nan 8.370 nan 0.000 0.571 421 R N -0.472 120.023 120.500 -0.009 0.000 2.100 421 R HA -0.026 4.314 4.340 0.000 0.000 0.220 421 R C 2.141 178.434 176.300 -0.012 0.000 1.091 421 R CA 0.801 56.894 56.100 -0.012 0.000 0.986 421 R CB -0.011 30.283 30.300 -0.010 0.000 0.888 421 R HN 0.462 nan 8.270 nan 0.000 0.444 422 Q N 0.262 120.056 119.800 -0.010 0.000 2.079 422 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 422 Q C 2.109 178.103 176.000 -0.010 0.000 0.974 422 Q CA 1.628 57.426 55.803 -0.009 0.000 0.840 422 Q CB -0.306 28.428 28.738 -0.006 0.000 0.898 422 Q HN 0.166 nan 8.270 nan 0.000 0.430 423 S N -0.219 115.475 115.700 -0.010 0.000 2.345 423 S HA -0.094 4.376 4.470 0.000 0.000 0.220 423 S C 0.804 175.396 174.600 -0.014 0.000 1.031 423 S CA 0.971 59.165 58.200 -0.010 0.000 0.996 423 S CB -0.031 63.163 63.200 -0.010 0.000 0.882 423 S HN 0.562 nan 8.310 nan 0.000 0.445 424 c N -0.443 118.147 118.600 -0.017 0.000 3.241 424 c HA 0.686 5.256 4.570 0.000 0.000 0.312 424 c C 0.672 174.750 174.090 -0.021 0.000 1.350 424 c CA -0.755 55.562 56.329 -0.020 0.000 1.415 424 c CB 0.738 43.234 42.510 -0.024 0.000 1.770 424 c HN 0.527 nan 8.230 nan 0.000 0.466 425 N N 0.661 119.347 118.700 -0.023 0.000 2.482 425 N HA 0.363 5.103 4.740 0.000 0.000 0.179 425 N C -0.467 175.028 175.510 -0.026 0.000 1.039 425 N CA 0.959 53.995 53.050 -0.024 0.000 0.884 425 N CB 0.244 38.715 38.487 -0.026 0.000 1.113 425 N HN 0.723 nan 8.380 nan 0.000 0.440 426 I N 1.673 122.226 120.570 -0.027 0.000 2.493 426 I HA 0.244 4.415 4.170 0.000 0.000 0.279 426 I C -0.594 175.500 176.117 -0.038 0.000 1.045 426 I CA -0.301 60.981 61.300 -0.030 0.000 1.106 426 I CB 2.299 40.283 38.000 -0.025 0.000 1.216 426 I HN -0.138 nan 8.210 nan 0.000 0.459 427 L N 4.101 125.294 121.223 -0.049 0.000 2.439 427 L HA 0.490 4.831 4.340 0.000 0.000 0.261 427 L C -0.092 176.730 176.870 -0.081 0.000 1.153 427 L CA 0.133 54.931 54.840 -0.069 0.000 0.808 427 L CB 1.581 43.586 42.059 -0.090 0.000 1.126 427 L HN 0.577 nan 8.230 nan 0.000 0.460 428 S N 3.872 119.517 115.700 -0.093 0.000 2.775 428 S HA 0.343 4.813 4.470 0.000 0.000 0.277 428 S C -0.680 173.850 174.600 -0.118 0.000 1.156 428 S CA -0.473 57.672 58.200 -0.091 0.000 1.081 428 S CB 1.297 64.464 63.200 -0.056 0.000 1.054 428 S HN 0.305 nan 8.310 nan 0.000 0.482 429 L N 3.381 124.498 121.223 -0.178 0.000 2.828 429 L HA 0.380 4.720 4.340 0.000 0.000 0.233 429 L C -0.513 176.315 176.870 -0.070 0.000 1.250 429 L CA -0.189 54.523 54.840 -0.212 0.000 1.125 429 L CB -1.045 40.645 42.059 -0.616 0.000 1.432 429 L HN 0.562 nan 8.230 nan 0.000 0.444 430 D N 2.085 122.468 120.400 -0.028 0.000 3.301 430 D HA -0.104 4.536 4.640 0.000 0.000 0.220 430 D C 1.205 177.524 176.300 0.032 0.000 1.173 430 D CA 1.408 55.414 54.000 0.010 0.000 0.974 430 D CB -0.666 40.152 40.800 0.030 0.000 0.853 430 D HN 0.779 nan 8.370 nan 0.000 0.396 431 G N -0.016 108.794 108.800 0.017 0.000 2.799 431 G HA2 -0.181 3.779 3.960 0.000 0.000 0.200 431 G HA3 -0.181 3.779 3.960 0.000 0.000 0.200 431 G C 0.366 175.278 174.900 0.020 0.000 1.206 431 G CA -0.052 45.066 45.100 0.030 0.000 0.827 431 G HN 0.889 nan 8.290 nan 0.000 0.511 432 I N -0.783 119.791 120.570 0.006 0.000 2.846 432 I HA 0.892 5.062 4.170 0.000 0.000 0.307 432 I C -0.829 175.259 176.117 -0.050 0.000 1.053 432 I CA -0.978 60.316 61.300 -0.010 0.000 1.050 432 I CB 2.515 40.523 38.000 0.013 0.000 1.239 432 I HN 0.005 nan 8.210 nan 0.000 0.439 433 T N 5.189 119.721 114.554 -0.037 0.000 2.881 433 T HA 0.608 4.958 4.350 0.000 0.000 0.291 433 T C -0.634 174.044 174.700 -0.036 0.000 0.990 433 T CA -0.330 61.743 62.100 -0.045 0.000 0.976 433 T CB 1.298 70.149 68.868 -0.028 0.000 0.970 433 T HN 0.281 nan 8.240 nan 0.000 0.438 434 L N 2.366 123.559 121.223 -0.050 0.000 2.334 434 L HA 0.663 5.003 4.340 0.000 0.000 0.270 434 L C 0.408 177.264 176.870 -0.023 0.000 1.018 434 L CA -0.926 53.895 54.840 -0.032 0.000 0.811 434 L CB 1.207 43.241 42.059 -0.042 0.000 1.271 434 L HN 0.436 nan 8.230 nan 0.000 0.443 435 R N 0.983 121.479 120.500 -0.007 0.000 2.471 435 R HA 0.342 4.682 4.340 0.000 0.000 0.292 435 R C 0.387 176.686 176.300 -0.002 0.000 1.192 435 R CA -0.308 55.790 56.100 -0.003 0.000 1.257 435 R CB -0.190 30.119 30.300 0.015 0.000 1.130 435 R HN 0.417 nan 8.270 nan 0.000 0.558 436 L N 0.431 121.647 121.223 -0.013 0.000 2.549 436 L HA 0.050 4.390 4.340 0.000 0.000 0.230 436 L C 0.509 177.375 176.870 -0.007 0.000 1.162 436 L CA 1.173 56.006 54.840 -0.011 0.000 0.834 436 L CB -0.708 41.340 42.059 -0.019 0.000 0.947 436 L HN 0.532 nan 8.230 nan 0.000 0.452 437 S N -1.744 113.950 115.700 -0.010 0.000 2.588 437 S HA 0.797 5.267 4.470 0.000 0.000 0.269 437 S C -0.606 173.977 174.600 -0.029 0.000 1.157 437 S CA 0.004 58.195 58.200 -0.016 0.000 0.824 437 S CB 1.765 64.951 63.200 -0.025 0.000 1.126 437 S HN 0.364 nan 8.310 nan 0.000 0.464 438 G N 1.658 110.428 108.800 -0.050 0.000 2.329 438 G HA2 0.428 4.388 3.960 0.000 0.000 0.308 438 G HA3 0.428 4.388 3.960 0.000 0.000 0.308 438 G C -1.752 173.059 174.900 -0.149 0.000 1.587 438 G CA -0.245 44.782 45.100 -0.122 0.000 0.978 438 G HN 0.938 nan 8.290 nan 0.000 0.685 439 E N -0.600 119.395 120.200 -0.342 0.000 2.459 439 E HA 0.860 5.210 4.350 0.000 0.000 0.275 439 E C -1.552 174.637 176.600 -0.684 0.000 0.987 439 E CA -1.130 55.103 56.400 -0.278 0.000 0.828 439 E CB 2.346 31.979 29.700 -0.111 0.000 1.428 439 E HN 0.448 nan 8.360 nan 0.000 0.457 440 F N -0.252 119.698 119.950 0.001 0.000 2.654 440 F HA 0.385 4.912 4.527 0.000 0.000 0.308 440 F C -1.486 174.317 175.800 0.005 0.000 1.108 440 F CA -0.616 57.386 58.000 0.003 0.000 0.957 440 F CB 2.337 41.340 39.000 0.004 0.000 1.309 440 F HN 0.485 nan 8.300 nan 0.000 0.446 441 D N 0.619 121.132 120.400 0.189 0.000 2.655 441 D HA 0.831 5.471 4.640 0.000 0.000 0.229 441 D C -1.173 175.188 176.300 0.101 0.000 1.229 441 D CA -0.813 53.255 54.000 0.113 0.000 0.807 441 D CB 1.987 42.825 40.800 0.063 0.000 1.514 441 D HN 0.805 nan 8.370 nan 0.000 0.444 442 A N 0.089 122.957 122.820 0.080 0.000 2.467 442 A HA 0.875 5.196 4.320 0.000 0.000 0.301 442 A C -1.387 176.237 177.584 0.067 0.000 1.126 442 A CA -0.737 51.342 52.037 0.069 0.000 0.632 442 A CB 1.451 20.497 19.000 0.077 0.000 1.331 442 A HN 0.512 nan 8.150 nan 0.000 0.482 443 T N -0.254 114.338 114.554 0.064 0.000 2.903 443 T HA 0.635 4.985 4.350 0.000 0.000 0.299 443 T C -1.909 172.854 174.700 0.105 0.000 1.093 443 T CA -0.158 61.987 62.100 0.075 0.000 1.002 443 T CB 1.417 70.309 68.868 0.040 0.000 1.127 443 T HN 0.733 nan 8.240 nan 0.000 0.488 444 Y N 2.750 123.051 120.300 0.002 0.000 2.361 444 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 444 Y C -0.458 175.441 175.900 -0.001 0.000 0.965 444 Y CA -0.426 57.674 58.100 -0.001 0.000 1.091 444 Y CB 1.184 39.641 38.460 -0.004 0.000 1.182 444 Y HN 0.662 nan 8.280 nan 0.000 0.450 445 Q N 5.223 124.967 119.800 -0.094 0.000 2.647 445 Q HA 0.337 4.678 4.340 0.000 0.000 0.283 445 Q C -2.221 173.727 176.000 -0.087 0.000 0.943 445 Q CA -1.068 54.734 55.803 -0.002 0.000 0.813 445 Q CB 2.284 31.026 28.738 0.007 0.000 1.477 445 Q HN 0.768 nan 8.270 nan 0.000 0.393 446 K N 1.601 121.990 120.400 -0.018 0.000 2.259 446 K HA 0.507 4.827 4.320 0.000 0.000 0.249 446 K C -1.181 175.407 176.600 -0.019 0.000 0.942 446 K CA -0.634 55.635 56.287 -0.030 0.000 0.816 446 K CB 1.194 33.699 32.500 0.009 0.000 1.155 446 K HN 0.619 nan 8.250 nan 0.000 0.428 447 N N 4.175 122.859 118.700 -0.026 0.000 2.511 447 N HA 0.300 5.040 4.740 0.000 0.000 0.249 447 N C -0.562 174.942 175.510 -0.011 0.000 0.971 447 N CA -0.363 52.677 53.050 -0.018 0.000 0.938 447 N CB 0.839 39.312 38.487 -0.024 0.000 1.131 447 N HN 0.495 nan 8.380 nan 0.000 0.505 448 I N 0.547 121.115 120.570 -0.004 0.000 2.575 448 I HA 0.075 4.245 4.170 0.000 0.000 0.285 448 I C 0.597 176.713 176.117 -0.002 0.000 1.085 448 I CA 0.290 61.590 61.300 -0.000 0.000 1.403 448 I CB 0.681 38.683 38.000 0.004 0.000 1.409 448 I HN 0.240 nan 8.210 nan 0.000 0.557 449 S N 6.757 122.457 115.700 -0.001 0.000 2.395 449 S HA 0.399 4.869 4.470 0.000 0.000 0.207 449 S C -0.135 174.465 174.600 0.001 0.000 1.454 449 S CA -0.689 57.510 58.200 -0.001 0.000 1.211 449 S CB 0.110 63.308 63.200 -0.003 0.000 1.093 449 S HN 0.473 nan 8.310 nan 0.000 0.472 450 I N 0.681 121.252 120.570 0.002 0.000 2.813 450 I HA 0.327 4.497 4.170 0.000 0.000 0.287 450 I C 0.223 176.341 176.117 0.003 0.000 1.196 450 I CA -0.029 61.273 61.300 0.003 0.000 1.421 450 I CB 0.455 38.457 38.000 0.003 0.000 1.365 450 I HN 0.239 nan 8.210 nan 0.000 0.591 451 Q N 4.307 124.109 119.800 0.004 0.000 2.307 451 Q HA 0.277 4.617 4.340 0.000 0.000 0.262 451 Q C -1.098 174.904 176.000 0.004 0.000 0.961 451 Q CA -0.609 55.197 55.803 0.004 0.000 0.882 451 Q CB 1.974 30.715 28.738 0.004 0.000 1.264 451 Q HN 0.789 nan 8.270 nan 0.000 0.446 452 D N 0.549 120.951 120.400 0.004 0.000 2.360 452 D HA 0.326 4.966 4.640 0.000 0.000 0.242 452 D C -0.010 176.294 176.300 0.005 0.000 1.184 452 D CA -0.285 53.718 54.000 0.004 0.000 0.930 452 D CB 0.848 41.651 40.800 0.004 0.000 1.161 452 D HN 0.186 nan 8.370 nan 0.000 0.447 453 S N -0.734 114.970 115.700 0.006 0.000 2.874 453 S HA 0.648 5.118 4.470 0.000 0.000 0.318 453 S C -1.528 173.077 174.600 0.008 0.000 1.109 453 S CA -0.580 57.625 58.200 0.008 0.000 0.878 453 S CB 0.960 64.165 63.200 0.008 0.000 1.307 453 S HN 0.702 nan 8.310 nan 0.000 0.592 454 Q N 0.000 119.806 119.800 0.010 0.000 2.315 454 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 454 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 454 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 454 Q HN 0.000 nan 8.270 nan 0.000 0.481