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 2a9g_1_D DATA FIRST_RESID 6 DATA SEQUENCE TKLGVHSEAG KLRKVMVCSP GLAHQRLTPS NCDELLFDDV IWVNQAKRDH DATA SEQUENCE FDFVTKMRER GIDVLEMHNL LTETIQNPEA LKWILDRKIT ADSVGLGLTS DATA SEQUENCE ELRSWLESLE PRKLAEYLIG GVAADDLPAS EGANILKMYR EYLGHSSFLL DATA SEQUENCE PPLPNTQFTR DTTCWIYGGV TLNPMYWPAR RQETLLTTAI YKFHPEFANA DATA SEQUENCE EFEIWYGDPD KDHGSSTLEG GDVMPIGNGV VLIGMGERSS RQAIGQVAQS DATA SEQUENCE LFAKGAAERV IVAGLPKSRA AMHLDTVFSF CDRDLVTVFP EVVKEIVPFS DATA SEQUENCE LRPDPSSPYG MNIRREEKTF LEVVAESLGL KKLRVVETGG XXXXXXREQW DATA SEQUENCE DDGNNVVCLE PGVVVGYDRN TYTNTLLRKA GVEVITISAS ELGRGRGGGH DATA SEQUENCE AMTCPIVRDP ID 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.718 174.700 0.030 0.000 1.109 6 T CA 0.000 62.109 62.100 0.015 0.000 1.349 6 T CB 0.000 68.879 68.868 0.018 0.000 0.612 7 K N 0.352 120.792 120.400 0.067 0.000 2.221 7 K HA 0.658 4.977 4.320 -0.001 0.000 0.243 7 K C -0.214 176.448 176.600 0.102 0.000 0.968 7 K CA -1.056 55.289 56.287 0.097 0.000 0.846 7 K CB 1.770 34.354 32.500 0.140 0.000 1.141 7 K HN 0.493 nan 8.250 nan 0.000 0.434 8 L N 1.291 122.560 121.223 0.077 0.000 2.525 8 L HA 0.238 4.578 4.340 -0.001 0.000 0.278 8 L C 0.655 177.595 176.870 0.116 0.000 1.218 8 L CA 0.379 55.188 54.840 -0.051 0.000 0.878 8 L CB 0.025 41.977 42.059 -0.180 0.000 1.127 8 L HN 0.898 nan 8.230 nan 0.000 0.492 9 G N 2.134 110.951 108.800 0.029 0.000 2.308 9 G HA2 0.273 4.232 3.960 -0.001 0.000 0.288 9 G HA3 0.273 4.232 3.960 -0.001 0.000 0.288 9 G C -1.667 173.117 174.900 -0.194 0.000 1.722 9 G CA -0.809 44.334 45.100 0.072 0.000 0.924 9 G HN 0.301 nan 8.290 nan 0.000 0.732 10 V N 3.759 123.512 119.914 -0.268 0.000 2.347 10 V HA 0.439 4.558 4.120 -0.001 0.000 0.280 10 V C 0.281 176.060 176.094 -0.525 0.000 1.021 10 V CA -0.649 61.496 62.300 -0.258 0.000 0.847 10 V CB 1.238 33.011 31.823 -0.083 0.000 0.990 10 V HN 0.836 nan 8.190 nan 0.000 0.444 11 H N 3.052 122.124 119.070 0.004 0.000 2.528 11 H HA 0.397 4.953 4.556 -0.001 0.000 0.282 11 H C 0.632 175.979 175.328 0.031 0.000 1.097 11 H CA 0.576 56.672 56.048 0.079 0.000 1.121 11 H CB 0.950 30.841 29.762 0.216 0.000 1.590 11 H HN 0.759 nan 8.280 nan 0.000 0.553 12 S N -0.774 114.913 115.700 -0.023 0.000 2.655 12 S HA 0.119 4.589 4.470 -0.001 0.000 0.263 12 S C -0.097 174.447 174.600 -0.094 0.000 1.091 12 S CA -0.785 57.379 58.200 -0.060 0.000 0.865 12 S CB 1.874 65.056 63.200 -0.030 0.000 1.146 12 S HN 0.029 nan 8.310 nan 0.000 0.482 13 E N -0.279 119.822 120.200 -0.165 0.000 2.434 13 E HA 0.363 4.712 4.350 -0.001 0.000 0.207 13 E C 1.512 178.080 176.600 -0.053 0.000 0.929 13 E CA 0.854 57.199 56.400 -0.093 0.000 1.001 13 E CB 0.964 30.573 29.700 -0.151 0.000 1.016 13 E HN 0.681 nan 8.360 nan 0.000 0.502 14 A N 0.999 123.756 122.820 -0.105 0.000 2.140 14 A HA 0.332 4.652 4.320 -0.001 0.000 0.209 14 A C 1.426 178.999 177.584 -0.018 0.000 1.181 14 A CA 0.583 52.595 52.037 -0.042 0.000 0.824 14 A CB -0.052 18.917 19.000 -0.052 0.000 0.879 14 A HN 0.124 nan 8.150 nan 0.000 0.480 15 G N 0.140 108.928 108.800 -0.020 0.000 2.614 15 G HA2 0.320 4.280 3.960 -0.001 0.000 0.239 15 G HA3 0.320 4.280 3.960 -0.001 0.000 0.239 15 G C 0.029 174.931 174.900 0.004 0.000 1.240 15 G CA -0.489 44.612 45.100 0.001 0.000 0.842 15 G HN 0.166 nan 8.290 nan 0.000 0.584 16 K N 0.260 120.662 120.400 0.003 0.000 2.404 16 K HA -0.101 4.219 4.320 -0.001 0.000 0.271 16 K C 0.100 176.695 176.600 -0.008 0.000 1.130 16 K CA -0.066 56.218 56.287 -0.005 0.000 1.181 16 K CB -0.034 32.462 32.500 -0.006 0.000 0.840 16 K HN 0.289 nan 8.250 nan 0.000 0.483 17 L N 5.345 126.557 121.223 -0.019 0.000 2.418 17 L HA 0.066 4.405 4.340 -0.001 0.000 0.274 17 L C 1.156 177.997 176.870 -0.047 0.000 1.135 17 L CA 0.770 55.590 54.840 -0.032 0.000 0.870 17 L CB 0.550 42.587 42.059 -0.037 0.000 1.154 17 L HN 0.570 nan 8.230 nan 0.000 0.462 18 R N 2.776 123.244 120.500 -0.054 0.000 2.287 18 R HA 0.263 4.602 4.340 -0.001 0.000 0.197 18 R C -0.197 176.052 176.300 -0.086 0.000 0.900 18 R CA 0.101 56.163 56.100 -0.063 0.000 1.052 18 R CB 0.457 30.727 30.300 -0.050 0.000 1.117 18 R HN 0.513 nan 8.270 nan 0.000 0.568 19 K N 1.276 121.613 120.400 -0.105 0.000 2.652 19 K HA 0.249 4.568 4.320 -0.001 0.000 0.249 19 K C -1.503 175.018 176.600 -0.131 0.000 0.986 19 K CA -0.493 55.719 56.287 -0.126 0.000 0.867 19 K CB 1.788 34.193 32.500 -0.157 0.000 1.201 19 K HN -0.083 nan 8.250 nan 0.000 0.450 20 V N 1.229 121.080 119.914 -0.105 0.000 2.769 20 V HA 0.639 4.759 4.120 -0.001 0.000 0.312 20 V C -0.324 175.745 176.094 -0.041 0.000 1.061 20 V CA -1.120 61.130 62.300 -0.082 0.000 0.931 20 V CB 1.730 33.496 31.823 -0.094 0.000 1.010 20 V HN 0.899 nan 8.190 nan 0.000 0.433 21 M N 4.313 123.917 119.600 0.006 0.000 2.472 21 M HA 0.847 5.326 4.480 -0.001 0.000 0.331 21 M C -0.881 175.457 176.300 0.064 0.000 1.170 21 M CA -0.595 54.736 55.300 0.051 0.000 1.009 21 M CB 1.886 34.546 32.600 0.099 0.000 1.672 21 M HN 1.008 nan 8.290 nan 0.000 0.453 22 V N 1.060 121.028 119.914 0.089 0.000 3.181 22 V HA 0.812 4.931 4.120 -0.001 0.000 0.308 22 V C -1.765 174.435 176.094 0.176 0.000 1.214 22 V CA -0.977 61.422 62.300 0.166 0.000 1.053 22 V CB 1.541 33.479 31.823 0.192 0.000 1.069 22 V HN 1.065 nan 8.190 nan 0.000 0.441 23 C N 1.719 121.134 119.300 0.191 0.000 2.481 23 C HA 0.792 5.251 4.460 -0.001 0.000 0.324 23 C C 0.233 175.182 174.990 -0.068 0.000 1.170 23 C CA 0.345 59.423 59.018 0.100 0.000 1.361 23 C CB 0.804 28.552 27.740 0.013 0.000 1.977 23 C HN 1.416 nan 8.230 nan 0.000 0.459 24 S N 5.312 120.990 115.700 -0.037 0.000 2.601 24 S HA 0.605 5.075 4.470 -0.001 0.000 0.271 24 S C -2.455 171.959 174.600 -0.310 0.000 1.305 24 S CA -0.632 57.300 58.200 -0.447 0.000 1.022 24 S CB 0.824 63.934 63.200 -0.150 0.000 0.940 24 S HN 0.717 nan 8.310 nan 0.000 0.525 25 P HA 0.368 nan 4.420 nan 0.000 0.268 25 P C 0.186 177.318 177.300 -0.281 0.000 1.208 25 P CA 0.065 62.788 63.100 -0.628 0.000 0.777 25 P CB 0.617 31.899 31.700 -0.697 0.000 0.875 26 G N 0.167 108.936 108.800 -0.052 0.000 2.726 26 G HA2 0.166 4.125 3.960 -0.001 0.000 0.198 26 G HA3 0.166 4.125 3.960 -0.001 0.000 0.198 26 G C 0.131 175.067 174.900 0.059 0.000 1.195 26 G CA -0.344 44.746 45.100 -0.017 0.000 0.951 26 G HN 0.483 nan 8.290 nan 0.000 0.532 27 L N 1.251 122.490 121.223 0.026 0.000 2.042 27 L HA 0.105 4.444 4.340 -0.001 0.000 0.210 27 L C 3.034 179.910 176.870 0.010 0.000 1.076 27 L CA 3.336 58.175 54.840 -0.003 0.000 0.749 27 L CB -0.889 41.128 42.059 -0.070 0.000 0.893 27 L HN 0.707 nan 8.230 nan 0.000 0.432 28 A N -1.171 121.655 122.820 0.010 0.000 1.948 28 A HA -0.281 4.038 4.320 -0.001 0.000 0.220 28 A C 2.210 179.656 177.584 -0.230 0.000 1.177 28 A CA 2.079 54.041 52.037 -0.126 0.000 0.636 28 A CB -1.051 17.850 19.000 -0.166 0.000 0.815 28 A HN 0.761 nan 8.150 nan 0.000 0.449 29 H N -0.803 118.174 119.070 -0.155 0.000 2.436 29 H HA -0.037 4.519 4.556 -0.001 0.000 0.294 29 H C 2.003 177.263 175.328 -0.113 0.000 1.048 29 H CA 1.387 57.311 56.048 -0.206 0.000 1.353 29 H CB -0.081 29.566 29.762 -0.192 0.000 1.414 29 H HN 0.700 nan 8.280 nan 0.000 0.536 30 Q N 0.689 120.527 119.800 0.063 0.000 2.364 30 Q HA -0.050 4.290 4.340 -0.001 0.000 0.209 30 Q C 1.825 177.850 176.000 0.042 0.000 0.977 30 Q CA 0.513 56.347 55.803 0.053 0.000 0.885 30 Q CB 0.075 28.842 28.738 0.049 0.000 0.941 30 Q HN 0.351 nan 8.270 nan 0.000 0.464 31 R N 0.159 120.667 120.500 0.014 0.000 2.299 31 R HA 0.125 4.464 4.340 -0.001 0.000 0.197 31 R C 0.307 176.621 176.300 0.025 0.000 0.971 31 R CA 0.014 56.145 56.100 0.052 0.000 1.030 31 R CB 0.035 30.358 30.300 0.039 0.000 0.932 31 R HN 0.219 nan 8.270 nan 0.000 0.477 32 L N 1.647 122.844 121.223 -0.044 0.000 2.483 32 L HA 0.040 4.379 4.340 -0.001 0.000 0.276 32 L C 0.664 177.545 176.870 0.018 0.000 1.213 32 L CA 0.533 55.344 54.840 -0.048 0.000 0.843 32 L CB 0.581 42.576 42.059 -0.107 0.000 1.107 32 L HN 0.147 nan 8.230 nan 0.000 0.487 33 T N -1.355 113.218 114.554 0.031 0.000 2.868 33 T HA 0.354 4.703 4.350 -0.001 0.000 0.306 33 T C -2.346 172.380 174.700 0.042 0.000 1.224 33 T CA -1.657 60.468 62.100 0.042 0.000 1.012 33 T CB 1.988 70.885 68.868 0.049 0.000 1.221 33 T HN 0.181 nan 8.240 nan 0.000 0.499 34 P HA -0.048 nan 4.420 nan 0.000 0.218 34 P C 1.303 178.623 177.300 0.034 0.000 1.146 34 P CA 0.994 64.116 63.100 0.037 0.000 0.813 34 P CB 0.002 31.718 31.700 0.028 0.000 0.778 35 S N -1.062 114.658 115.700 0.033 0.000 2.524 35 S HA -0.012 4.458 4.470 -0.001 0.000 0.216 35 S C 1.387 176.009 174.600 0.035 0.000 0.987 35 S CA 0.662 58.881 58.200 0.031 0.000 0.909 35 S CB -0.562 62.656 63.200 0.030 0.000 0.781 35 S HN 0.346 nan 8.310 nan 0.000 0.521 36 N N 0.981 119.707 118.700 0.044 0.000 2.257 36 N HA -0.012 4.728 4.740 -0.001 0.000 0.200 36 N C 1.668 177.200 175.510 0.036 0.000 1.163 36 N CA 0.596 53.674 53.050 0.046 0.000 0.891 36 N CB -1.131 37.403 38.487 0.078 0.000 1.067 36 N HN 0.475 nan 8.380 nan 0.000 0.497 37 C N 0.174 119.502 119.300 0.047 0.000 2.411 37 C HA -0.001 4.459 4.460 -0.001 0.000 0.279 37 C C 1.713 176.757 174.990 0.089 0.000 1.288 37 C CA 0.856 59.921 59.018 0.079 0.000 1.764 37 C CB -0.758 27.047 27.740 0.109 0.000 1.974 37 C HN 0.307 nan 8.230 nan 0.000 0.498 38 D N 1.443 121.867 120.400 0.040 0.000 2.183 38 D HA -0.125 4.514 4.640 -0.001 0.000 0.203 38 D C 2.296 178.559 176.300 -0.060 0.000 0.969 38 D CA 1.680 55.680 54.000 -0.000 0.000 0.842 38 D CB -0.500 40.290 40.800 -0.017 0.000 0.957 38 D HN 0.880 nan 8.370 nan 0.000 0.484 39 E N 0.544 120.711 120.200 -0.055 0.000 2.285 39 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 39 E C 1.451 178.000 176.600 -0.085 0.000 0.997 39 E CA 0.302 56.637 56.400 -0.108 0.000 0.845 39 E CB -0.009 29.651 29.700 -0.068 0.000 0.782 39 E HN 0.101 nan 8.360 nan 0.000 0.491 40 L N 1.290 122.510 121.223 -0.004 0.000 2.627 40 L HA 0.220 4.560 4.340 -0.001 0.000 0.232 40 L C 0.779 177.755 176.870 0.176 0.000 1.150 40 L CA 0.376 55.249 54.840 0.053 0.000 0.917 40 L CB -1.029 41.045 42.059 0.024 0.000 1.104 40 L HN 0.291 nan 8.230 nan 0.000 0.445 41 L N -2.713 118.558 121.223 0.080 0.000 4.089 41 L HA -0.281 4.058 4.340 -0.001 0.000 0.408 41 L C -0.135 176.807 176.870 0.121 0.000 1.184 41 L CA 0.421 55.304 54.840 0.071 0.000 0.947 41 L CB -2.581 39.528 42.059 0.085 0.000 2.066 41 L HN 0.028 nan 8.230 nan 0.000 0.851 42 F N -0.090 119.880 119.950 0.033 0.000 2.508 42 F HA 0.331 4.857 4.527 -0.001 0.000 0.325 42 F C 1.593 177.421 175.800 0.047 0.000 1.090 42 F CA -0.553 57.491 58.000 0.074 0.000 0.945 42 F CB 1.288 40.339 39.000 0.085 0.000 1.156 42 F HN -0.160 nan 8.300 nan 0.000 0.463 43 D N 0.551 121.019 120.400 0.114 0.000 2.178 43 D HA -0.076 4.564 4.640 -0.001 0.000 0.202 43 D C 0.186 176.557 176.300 0.119 0.000 0.974 43 D CA 1.632 55.682 54.000 0.084 0.000 0.841 43 D CB 0.207 41.036 40.800 0.047 0.000 0.953 43 D HN 0.472 nan 8.370 nan 0.000 0.478 44 D N -2.074 118.438 120.400 0.188 0.000 2.738 44 D HA 0.075 4.714 4.640 -0.001 0.000 0.308 44 D C -1.057 175.362 176.300 0.198 0.000 1.311 44 D CA -0.611 53.481 54.000 0.153 0.000 0.799 44 D CB 1.029 41.895 40.800 0.110 0.000 1.332 44 D HN -0.322 nan 8.370 nan 0.000 0.441 45 V N 1.245 121.240 119.914 0.135 0.000 2.843 45 V HA 0.325 4.444 4.120 -0.001 0.000 0.305 45 V C 0.628 176.819 176.094 0.163 0.000 1.065 45 V CA 0.103 62.475 62.300 0.121 0.000 1.116 45 V CB 0.488 32.358 31.823 0.078 0.000 0.968 45 V HN 0.443 nan 8.190 nan 0.000 0.487 46 I N 0.331 121.006 120.570 0.175 0.000 2.846 46 I HA 0.511 4.681 4.170 -0.001 0.000 0.307 46 I C -1.001 175.268 176.117 0.254 0.000 1.053 46 I CA -0.942 60.492 61.300 0.223 0.000 1.050 46 I CB 1.855 40.013 38.000 0.262 0.000 1.239 46 I HN 0.655 nan 8.210 nan 0.000 0.439 47 W N 5.778 127.108 121.300 0.050 0.000 2.430 47 W HA 0.411 5.071 4.660 -0.001 0.000 0.380 47 W C 0.333 176.863 176.519 0.018 0.000 1.045 47 W CA -1.000 56.362 57.345 0.029 0.000 1.547 47 W CB 0.205 29.680 29.460 0.026 0.000 1.554 47 W HN 0.472 nan 8.180 nan 0.000 0.378 48 V N 5.013 125.053 119.914 0.210 0.000 2.332 48 V HA -0.375 3.744 4.120 -0.001 0.000 0.248 48 V C 2.290 178.316 176.094 -0.114 0.000 1.055 48 V CA 2.184 64.495 62.300 0.018 0.000 1.038 48 V CB -0.560 31.285 31.823 0.038 0.000 0.651 48 V HN 0.512 nan 8.190 nan 0.000 0.450 49 N N -0.063 118.561 118.700 -0.128 0.000 2.166 49 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 49 N C 1.935 177.182 175.510 -0.439 0.000 1.019 49 N CA 1.428 54.345 53.050 -0.222 0.000 0.856 49 N CB -0.296 38.139 38.487 -0.087 0.000 0.993 49 N HN 0.507 nan 8.380 nan 0.000 0.426 50 Q N 0.838 120.103 119.800 -0.892 0.000 2.123 50 Q HA 0.148 4.488 4.340 -0.001 0.000 0.199 50 Q C 1.802 177.577 176.000 -0.374 0.000 0.966 50 Q CA 1.345 56.636 55.803 -0.854 0.000 0.845 50 Q CB -0.396 27.515 28.738 -1.378 0.000 0.907 50 Q HN 0.313 nan 8.270 nan 0.000 0.439 51 A N 0.613 123.279 122.820 -0.256 0.000 1.877 51 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 51 A C 2.002 179.541 177.584 -0.075 0.000 1.186 51 A CA 1.772 53.739 52.037 -0.117 0.000 0.620 51 A CB -0.472 18.462 19.000 -0.110 0.000 0.822 51 A HN 0.381 nan 8.150 nan 0.000 0.443 52 K N -0.686 119.645 120.400 -0.115 0.000 2.103 52 K HA -0.145 4.175 4.320 -0.001 0.000 0.207 52 K C 2.360 178.978 176.600 0.030 0.000 1.048 52 K CA 1.555 57.809 56.287 -0.055 0.000 0.930 52 K CB -0.181 32.252 32.500 -0.112 0.000 0.716 52 K HN 0.419 nan 8.250 nan 0.000 0.444 53 R N 0.712 121.186 120.500 -0.042 0.000 2.062 53 R HA -0.112 4.228 4.340 -0.001 0.000 0.231 53 R C 1.869 178.231 176.300 0.104 0.000 1.136 53 R CA 1.552 57.667 56.100 0.025 0.000 0.948 53 R CB -0.272 29.986 30.300 -0.071 0.000 0.845 53 R HN 0.194 nan 8.270 nan 0.000 0.430 54 D N -0.397 120.029 120.400 0.045 0.000 2.149 54 D HA -0.189 4.451 4.640 -0.001 0.000 0.198 54 D C 1.772 178.171 176.300 0.164 0.000 0.990 54 D CA 1.163 55.209 54.000 0.076 0.000 0.839 54 D CB -0.324 40.496 40.800 0.033 0.000 0.948 54 D HN 0.372 nan 8.370 nan 0.000 0.460 55 H N -0.703 118.425 119.070 0.095 0.000 2.363 55 H HA -0.104 4.451 4.556 -0.001 0.000 0.301 55 H C 1.938 177.403 175.328 0.229 0.000 1.074 55 H CA 0.827 56.978 56.048 0.171 0.000 1.354 55 H CB -0.248 29.579 29.762 0.108 0.000 1.397 55 H HN 0.155 nan 8.280 nan 0.000 0.516 56 F N 1.574 121.586 119.950 0.103 0.000 2.407 56 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 56 F C 2.120 177.916 175.800 -0.007 0.000 1.097 56 F CA 1.425 59.434 58.000 0.015 0.000 1.422 56 F CB -0.086 38.924 39.000 0.016 0.000 1.067 56 F HN 0.202 nan 8.300 nan 0.000 0.539 57 D N -0.065 120.309 120.400 -0.043 0.000 2.117 57 D HA -0.270 4.370 4.640 -0.001 0.000 0.198 57 D C 2.127 178.347 176.300 -0.133 0.000 0.982 57 D CA 1.460 55.385 54.000 -0.126 0.000 0.828 57 D CB -0.510 40.297 40.800 0.012 0.000 0.967 57 D HN 0.273 nan 8.370 nan 0.000 0.464 58 F N 0.885 120.709 119.950 -0.210 0.000 2.069 58 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 58 F C 2.143 177.775 175.800 -0.279 0.000 1.113 58 F CA 1.140 59.012 58.000 -0.214 0.000 1.214 58 F CB -0.855 38.013 39.000 -0.219 0.000 0.978 58 F HN -0.062 nan 8.300 nan 0.000 0.474 59 V N 0.062 119.694 119.914 -0.470 0.000 2.255 59 V HA -0.362 3.758 4.120 -0.001 0.000 0.247 59 V C 2.411 178.216 176.094 -0.482 0.000 1.051 59 V CA 2.560 64.537 62.300 -0.539 0.000 1.018 59 V CB -1.183 30.431 31.823 -0.348 0.000 0.641 59 V HN 0.446 nan 8.190 nan 0.000 0.445 60 T N -0.311 113.881 114.554 -0.602 0.000 2.665 60 T HA -0.269 4.080 4.350 -0.001 0.000 0.268 60 T C 1.831 176.346 174.700 -0.308 0.000 1.035 60 T CA 1.797 63.585 62.100 -0.521 0.000 1.151 60 T CB -0.307 68.161 68.868 -0.667 0.000 0.862 60 T HN 0.481 nan 8.240 nan 0.000 0.438 61 K N 0.330 120.577 120.400 -0.254 0.000 2.362 61 K HA 0.110 4.430 4.320 -0.001 0.000 0.200 61 K C 2.170 178.665 176.600 -0.175 0.000 1.046 61 K CA 0.882 57.074 56.287 -0.159 0.000 0.952 61 K CB -0.114 32.340 32.500 -0.076 0.000 0.753 61 K HN 0.393 nan 8.250 nan 0.000 0.466 62 M N -0.701 118.739 119.600 -0.266 0.000 2.357 62 M HA -0.013 4.467 4.480 -0.001 0.000 0.266 62 M C 2.041 178.225 176.300 -0.194 0.000 1.095 62 M CA 0.885 56.036 55.300 -0.249 0.000 1.156 62 M CB 0.129 32.505 32.600 -0.373 0.000 1.365 62 M HN -0.081 nan 8.290 nan 0.000 0.447 63 R N 1.424 121.800 120.500 -0.207 0.000 2.081 63 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 63 R C 1.804 178.035 176.300 -0.115 0.000 1.131 63 R CA 1.620 57.629 56.100 -0.152 0.000 0.960 63 R CB -0.370 29.837 30.300 -0.156 0.000 0.856 63 R HN 0.521 nan 8.270 nan 0.000 0.436 64 E N -0.380 119.750 120.200 -0.117 0.000 2.515 64 E HA -0.151 4.199 4.350 -0.001 0.000 0.201 64 E C 0.868 177.426 176.600 -0.070 0.000 1.071 64 E CA 0.688 57.038 56.400 -0.084 0.000 0.880 64 E CB 0.016 29.667 29.700 -0.081 0.000 0.828 64 E HN 0.206 nan 8.360 nan 0.000 0.540 65 R N -0.260 120.193 120.500 -0.079 0.000 2.509 65 R HA 0.155 4.494 4.340 -0.001 0.000 0.300 65 R C 0.774 177.037 176.300 -0.061 0.000 0.985 65 R CA 0.403 56.465 56.100 -0.064 0.000 1.092 65 R CB 0.990 31.251 30.300 -0.066 0.000 1.237 65 R HN 0.386 nan 8.270 nan 0.000 0.546 66 G N 1.491 110.252 108.800 -0.064 0.000 2.253 66 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.251 66 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.251 66 G C 0.359 175.218 174.900 -0.067 0.000 0.998 66 G CA -0.133 44.932 45.100 -0.058 0.000 0.621 66 G HN 0.255 nan 8.290 nan 0.000 0.524 67 I N 1.740 122.260 120.570 -0.082 0.000 2.648 67 I HA 0.229 4.398 4.170 -0.001 0.000 0.284 67 I C 0.302 176.360 176.117 -0.099 0.000 1.153 67 I CA -0.117 61.127 61.300 -0.093 0.000 1.426 67 I CB 0.638 38.570 38.000 -0.114 0.000 1.381 67 I HN 0.098 nan 8.210 nan 0.000 0.571 68 D N 6.643 126.988 120.400 -0.092 0.000 2.339 68 D HA 0.250 4.890 4.640 -0.001 0.000 0.241 68 D C -0.778 175.465 176.300 -0.095 0.000 1.183 68 D CA -0.180 53.768 54.000 -0.086 0.000 0.859 68 D CB 0.987 41.739 40.800 -0.081 0.000 1.067 68 D HN 0.116 nan 8.370 nan 0.000 0.484 69 V N 5.804 125.659 119.914 -0.098 0.000 2.333 69 V HA 0.284 4.403 4.120 -0.001 0.000 0.274 69 V C 0.380 176.441 176.094 -0.056 0.000 1.028 69 V CA -0.695 61.542 62.300 -0.106 0.000 0.851 69 V CB 0.936 32.660 31.823 -0.165 0.000 1.000 69 V HN 0.485 nan 8.190 nan 0.000 0.456 70 L N 4.330 125.534 121.223 -0.031 0.000 2.325 70 L HA 0.624 4.963 4.340 -0.001 0.000 0.279 70 L C 0.184 177.073 176.870 0.031 0.000 1.054 70 L CA -0.263 54.579 54.840 0.004 0.000 0.804 70 L CB 1.522 43.600 42.059 0.032 0.000 1.200 70 L HN 0.526 nan 8.230 nan 0.000 0.436 71 E N 3.187 123.416 120.200 0.047 0.000 2.199 71 E HA 0.151 4.501 4.350 -0.001 0.000 0.265 71 E C 0.326 176.971 176.600 0.075 0.000 0.882 71 E CA -0.497 55.959 56.400 0.094 0.000 0.759 71 E CB 1.979 31.756 29.700 0.129 0.000 1.148 71 E HN 0.656 nan 8.360 nan 0.000 0.412 72 M N 3.873 123.512 119.600 0.066 0.000 2.089 72 M HA -0.267 4.212 4.480 -0.001 0.000 0.257 72 M C 1.089 177.377 176.300 -0.019 0.000 1.071 72 M CA 1.937 57.233 55.300 -0.008 0.000 1.096 72 M CB -0.179 32.385 32.600 -0.060 0.000 1.330 72 M HN 0.672 nan 8.290 nan 0.000 0.403 73 H N -0.510 118.556 119.070 -0.007 0.000 2.352 73 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 73 H C 1.825 177.146 175.328 -0.012 0.000 1.097 73 H CA 2.165 58.205 56.048 -0.012 0.000 1.311 73 H CB -0.282 29.468 29.762 -0.019 0.000 1.377 73 H HN 0.462 nan 8.280 nan 0.000 0.504 74 N N 0.078 118.851 118.700 0.122 0.000 2.013 74 N HA -0.141 4.599 4.740 -0.001 0.000 0.195 74 N C 1.723 177.239 175.510 0.009 0.000 1.051 74 N CA 1.223 54.307 53.050 0.056 0.000 0.851 74 N CB -0.304 38.206 38.487 0.038 0.000 1.044 74 N HN 0.188 nan 8.380 nan 0.000 0.422 75 L N 0.303 121.490 121.223 -0.060 0.000 2.043 75 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 75 L C 2.369 179.214 176.870 -0.041 0.000 1.075 75 L CA 0.956 55.690 54.840 -0.176 0.000 0.752 75 L CB -0.604 41.353 42.059 -0.169 0.000 0.891 75 L HN 0.335 nan 8.230 nan 0.000 0.432 76 L N -0.503 120.711 121.223 -0.015 0.000 1.994 76 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 76 L C 2.641 179.537 176.870 0.042 0.000 1.071 76 L CA 2.063 56.908 54.840 0.010 0.000 0.745 76 L CB -0.531 41.513 42.059 -0.027 0.000 0.892 76 L HN 0.328 nan 8.230 nan 0.000 0.431 77 T N -0.406 114.176 114.554 0.047 0.000 2.635 77 T HA -0.289 4.061 4.350 -0.001 0.000 0.267 77 T C 1.673 176.413 174.700 0.067 0.000 1.040 77 T CA 1.960 64.092 62.100 0.052 0.000 1.156 77 T CB -0.223 68.677 68.868 0.053 0.000 0.863 77 T HN 0.376 nan 8.240 nan 0.000 0.430 78 E N 0.131 120.392 120.200 0.102 0.000 2.038 78 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 78 E C 2.549 179.245 176.600 0.160 0.000 1.000 78 E CA 1.578 58.071 56.400 0.155 0.000 0.803 78 E CB -0.233 29.642 29.700 0.291 0.000 0.750 78 E HN 0.361 nan 8.360 nan 0.000 0.448 79 T N 1.529 116.215 114.554 0.219 0.000 2.653 79 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 79 T C 1.738 176.460 174.700 0.036 0.000 1.035 79 T CA 1.299 63.501 62.100 0.170 0.000 1.154 79 T CB -0.201 68.775 68.868 0.181 0.000 0.862 79 T HN 0.122 nan 8.240 nan 0.000 0.441 80 I N 1.734 122.323 120.570 0.030 0.000 2.423 80 I HA -0.152 4.017 4.170 -0.001 0.000 0.254 80 I C 2.464 178.569 176.117 -0.021 0.000 1.151 80 I CA 1.217 62.514 61.300 -0.006 0.000 1.421 80 I CB -1.373 36.633 38.000 0.010 0.000 1.079 80 I HN 0.433 nan 8.210 nan 0.000 0.431 81 Q N 0.555 120.355 119.800 0.001 0.000 2.124 81 Q HA -0.151 4.189 4.340 -0.001 0.000 0.202 81 Q C 1.107 177.091 176.000 -0.026 0.000 0.977 81 Q CA 0.631 56.430 55.803 -0.006 0.000 0.850 81 Q CB -0.543 28.203 28.738 0.013 0.000 0.901 81 Q HN 0.460 nan 8.270 nan 0.000 0.429 82 N N 1.793 120.466 118.700 -0.045 0.000 2.405 82 N HA 0.025 4.764 4.740 -0.001 0.000 0.260 82 N C -2.129 173.309 175.510 -0.120 0.000 1.152 82 N CA -1.799 51.208 53.050 -0.071 0.000 0.948 82 N CB 1.365 39.805 38.487 -0.078 0.000 1.111 82 N HN -0.208 nan 8.380 nan 0.000 0.485 83 P HA -0.190 nan 4.420 nan 0.000 0.217 83 P C 0.901 178.141 177.300 -0.100 0.000 1.151 83 P CA 1.285 64.344 63.100 -0.068 0.000 0.849 83 P CB 0.353 32.033 31.700 -0.033 0.000 0.787 84 E N -0.320 119.800 120.200 -0.132 0.000 2.047 84 E HA -0.170 4.180 4.350 -0.001 0.000 0.191 84 E C 2.002 178.323 176.600 -0.465 0.000 0.987 84 E CA 1.374 57.683 56.400 -0.152 0.000 0.799 84 E CB -0.798 28.878 29.700 -0.040 0.000 0.752 84 E HN 0.075 nan 8.360 nan 0.000 0.449 85 A N 1.376 123.633 122.820 -0.939 0.000 1.902 85 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 85 A C 2.251 179.589 177.584 -0.410 0.000 1.181 85 A CA 1.291 52.461 52.037 -1.445 0.000 0.623 85 A CB -0.740 17.613 19.000 -1.079 0.000 0.818 85 A HN 0.459 nan 8.150 nan 0.000 0.443 86 L N -0.574 120.519 121.223 -0.217 0.000 2.217 86 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 86 L C 2.251 179.124 176.870 0.004 0.000 1.107 86 L CA 2.213 57.018 54.840 -0.058 0.000 0.783 86 L CB -0.562 41.467 42.059 -0.051 0.000 0.919 86 L HN 0.560 nan 8.230 nan 0.000 0.442 87 K N -0.919 119.481 120.400 0.000 0.000 2.031 87 K HA -0.249 4.070 4.320 -0.001 0.000 0.205 87 K C 2.076 178.760 176.600 0.140 0.000 1.049 87 K CA 1.467 57.789 56.287 0.057 0.000 0.939 87 K CB -0.418 32.115 32.500 0.056 0.000 0.717 87 K HN 0.334 nan 8.250 nan 0.000 0.438 88 W N 1.723 123.005 121.300 -0.030 0.000 2.358 88 W HA -0.158 4.502 4.660 -0.001 0.000 0.303 88 W C 1.504 178.061 176.519 0.063 0.000 1.208 88 W CA 1.493 58.879 57.345 0.069 0.000 1.274 88 W CB -0.008 29.585 29.460 0.222 0.000 1.138 88 W HN 0.010 nan 8.180 nan 0.000 0.515 89 I N 0.070 120.864 120.570 0.373 0.000 2.162 89 I HA -0.329 3.841 4.170 -0.001 0.000 0.238 89 I C 2.356 178.496 176.117 0.039 0.000 1.076 89 I CA 1.339 62.766 61.300 0.210 0.000 1.353 89 I CB -0.974 37.162 38.000 0.226 0.000 1.063 89 I HN -0.047 nan 8.210 nan 0.000 0.408 90 L N 0.251 121.502 121.223 0.045 0.000 2.083 90 L HA -0.237 4.103 4.340 -0.001 0.000 0.209 90 L C 2.025 178.886 176.870 -0.014 0.000 1.083 90 L CA 1.233 56.084 54.840 0.019 0.000 0.752 90 L CB -0.907 41.169 42.059 0.027 0.000 0.899 90 L HN 0.259 nan 8.230 nan 0.000 0.433 91 D N 0.203 120.585 120.400 -0.029 0.000 2.221 91 D HA -0.149 4.490 4.640 -0.001 0.000 0.204 91 D C 2.306 178.535 176.300 -0.118 0.000 0.982 91 D CA 1.145 55.107 54.000 -0.064 0.000 0.857 91 D CB 0.091 40.850 40.800 -0.070 0.000 0.934 91 D HN 0.292 nan 8.370 nan 0.000 0.475 92 R N -0.814 119.587 120.500 -0.165 0.000 2.250 92 R HA 0.192 4.531 4.340 -0.001 0.000 0.194 92 R C 1.934 178.169 176.300 -0.108 0.000 0.927 92 R CA 0.094 56.078 56.100 -0.194 0.000 1.052 92 R CB 0.378 30.460 30.300 -0.363 0.000 1.055 92 R HN -0.038 nan 8.270 nan 0.000 0.537 93 K N 0.762 121.125 120.400 -0.062 0.000 2.243 93 K HA 0.151 4.470 4.320 -0.001 0.000 0.201 93 K C 0.059 176.655 176.600 -0.006 0.000 1.051 93 K CA 0.617 56.892 56.287 -0.021 0.000 0.970 93 K CB 0.469 32.975 32.500 0.010 0.000 0.755 93 K HN 0.011 nan 8.250 nan 0.000 0.465 94 I N 2.188 122.753 120.570 -0.009 0.000 2.371 94 I HA 0.130 4.299 4.170 -0.001 0.000 0.282 94 I C -0.362 175.750 176.117 -0.008 0.000 1.031 94 I CA -0.617 60.685 61.300 0.003 0.000 1.180 94 I CB 1.565 39.576 38.000 0.018 0.000 1.336 94 I HN 0.056 nan 8.210 nan 0.000 0.467 95 T N 1.429 115.979 114.554 -0.007 0.000 2.838 95 T HA 0.586 4.935 4.350 -0.001 0.000 0.292 95 T C 0.765 175.463 174.700 -0.003 0.000 1.113 95 T CA -0.404 61.690 62.100 -0.011 0.000 1.008 95 T CB 1.979 70.834 68.868 -0.021 0.000 1.259 95 T HN 0.373 nan 8.240 nan 0.000 0.520 96 A N -0.213 122.605 122.820 -0.004 0.000 2.168 96 A HA 0.102 4.421 4.320 -0.001 0.000 0.215 96 A C 1.527 179.112 177.584 0.002 0.000 1.152 96 A CA 1.022 53.059 52.037 0.001 0.000 0.716 96 A CB -0.761 18.239 19.000 -0.001 0.000 0.794 96 A HN 0.794 nan 8.150 nan 0.000 0.465 97 D N -0.944 119.454 120.400 -0.003 0.000 2.339 97 D HA 0.030 4.669 4.640 -0.001 0.000 0.217 97 D C 1.823 178.124 176.300 0.002 0.000 1.050 97 D CA 1.147 55.146 54.000 -0.002 0.000 0.856 97 D CB 0.408 41.202 40.800 -0.010 0.000 0.922 97 D HN 0.583 nan 8.370 nan 0.000 0.518 98 S N -1.776 113.928 115.700 0.006 0.000 2.741 98 S HA 0.077 4.547 4.470 -0.001 0.000 0.245 98 S C 1.551 176.166 174.600 0.026 0.000 1.083 98 S CA -0.099 58.110 58.200 0.014 0.000 0.873 98 S CB 0.560 63.765 63.200 0.009 0.000 0.814 98 S HN 0.012 nan 8.310 nan 0.000 0.476 99 V N 1.179 121.107 119.914 0.023 0.000 3.455 99 V HA 0.558 4.677 4.120 -0.001 0.000 0.250 99 V C 1.021 177.130 176.094 0.024 0.000 1.230 99 V CA 0.645 62.961 62.300 0.028 0.000 1.105 99 V CB 0.075 31.912 31.823 0.025 0.000 0.850 99 V HN 0.941 nan 8.190 nan 0.000 0.461 100 G N 0.077 108.888 108.800 0.019 0.000 3.355 100 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.686 100 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.686 100 G C 0.132 175.039 174.900 0.011 0.000 1.097 100 G CA -0.190 44.922 45.100 0.019 0.000 0.881 100 G HN 0.128 nan 8.290 nan 0.000 0.550 101 L N 1.228 122.457 121.223 0.009 0.000 2.113 101 L HA -0.237 4.103 4.340 -0.001 0.000 0.221 101 L C 2.796 179.666 176.870 -0.000 0.000 1.084 101 L CA 2.429 57.272 54.840 0.005 0.000 0.787 101 L CB -0.229 41.834 42.059 0.006 0.000 0.893 101 L HN 0.864 nan 8.230 nan 0.000 0.440 102 G N -1.522 107.277 108.800 -0.002 0.000 3.233 102 G HA2 0.296 4.256 3.960 -0.001 0.000 0.227 102 G HA3 0.296 4.256 3.960 -0.001 0.000 0.227 102 G C 1.113 175.998 174.900 -0.025 0.000 1.175 102 G CA -0.157 44.934 45.100 -0.014 0.000 0.781 102 G HN 0.326 nan 8.290 nan 0.000 0.542 103 L N -0.117 121.095 121.223 -0.018 0.000 3.360 103 L HA 0.097 4.437 4.340 -0.001 0.000 0.303 103 L C 2.621 179.484 176.870 -0.011 0.000 1.218 103 L CA 0.726 55.550 54.840 -0.028 0.000 1.059 103 L CB 0.132 42.169 42.059 -0.036 0.000 1.468 103 L HN 0.210 nan 8.230 nan 0.000 0.614 104 T N -3.013 111.541 114.554 -0.001 0.000 2.684 104 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 104 T C 1.932 176.641 174.700 0.015 0.000 1.036 104 T CA 1.910 64.016 62.100 0.009 0.000 1.148 104 T CB -0.292 68.580 68.868 0.006 0.000 0.863 104 T HN 0.132 nan 8.240 nan 0.000 0.436 105 S N 1.148 116.854 115.700 0.010 0.000 2.371 105 S HA -0.037 4.433 4.470 -0.001 0.000 0.224 105 S C 2.122 176.738 174.600 0.027 0.000 1.029 105 S CA 1.010 59.220 58.200 0.016 0.000 0.978 105 S CB -0.356 62.850 63.200 0.009 0.000 0.833 105 S HN 0.615 nan 8.310 nan 0.000 0.466 106 E N 0.984 121.191 120.200 0.011 0.000 2.033 106 E HA -0.174 4.176 4.350 -0.001 0.000 0.199 106 E C 2.098 178.729 176.600 0.052 0.000 1.011 106 E CA 1.075 57.480 56.400 0.008 0.000 0.815 106 E CB -0.288 29.386 29.700 -0.044 0.000 0.755 106 E HN 0.337 nan 8.360 nan 0.000 0.451 107 L N 0.649 121.896 121.223 0.040 0.000 1.955 107 L HA -0.263 4.076 4.340 -0.001 0.000 0.213 107 L C 2.827 179.804 176.870 0.179 0.000 1.072 107 L CA 1.658 56.559 54.840 0.101 0.000 0.755 107 L CB -0.299 41.796 42.059 0.059 0.000 0.888 107 L HN 0.107 nan 8.230 nan 0.000 0.432 108 R N -0.668 119.895 120.500 0.105 0.000 2.083 108 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 108 R C 2.316 178.666 176.300 0.084 0.000 1.137 108 R CA 2.061 58.212 56.100 0.084 0.000 0.951 108 R CB -0.169 30.160 30.300 0.048 0.000 0.851 108 R HN 0.333 nan 8.270 nan 0.000 0.434 109 S N -0.093 115.661 115.700 0.090 0.000 2.359 109 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 109 S C 1.205 175.872 174.600 0.112 0.000 1.035 109 S CA 1.386 59.634 58.200 0.080 0.000 1.018 109 S CB -0.492 62.752 63.200 0.075 0.000 0.876 109 S HN 0.560 nan 8.310 nan 0.000 0.448 110 W N 2.286 123.563 121.300 -0.040 0.000 2.333 110 W HA -0.086 4.574 4.660 -0.000 0.000 0.316 110 W C 1.717 178.203 176.519 -0.055 0.000 1.215 110 W CA 1.130 58.442 57.345 -0.055 0.000 1.278 110 W CB -0.712 28.698 29.460 -0.083 0.000 1.154 110 W HN 0.193 nan 8.180 nan 0.000 0.486 111 L N 0.473 121.674 121.223 -0.035 0.000 2.127 111 L HA -0.222 4.118 4.340 -0.001 0.000 0.211 111 L C 2.279 179.027 176.870 -0.203 0.000 1.089 111 L CA 1.738 56.434 54.840 -0.240 0.000 0.757 111 L CB -0.758 41.294 42.059 -0.012 0.000 0.899 111 L HN 0.069 nan 8.230 nan 0.000 0.434 112 E N -1.037 119.100 120.200 -0.104 0.000 2.347 112 E HA -0.112 4.238 4.350 -0.001 0.000 0.196 112 E C 2.116 178.650 176.600 -0.109 0.000 1.008 112 E CA 0.606 56.959 56.400 -0.078 0.000 0.852 112 E CB 0.118 29.800 29.700 -0.029 0.000 0.783 112 E HN 0.266 nan 8.360 nan 0.000 0.505 113 S N 0.365 115.966 115.700 -0.166 0.000 2.527 113 S HA 0.075 4.545 4.470 -0.001 0.000 0.222 113 S C 0.687 175.161 174.600 -0.209 0.000 0.985 113 S CA 0.112 58.214 58.200 -0.163 0.000 0.921 113 S CB 0.125 63.234 63.200 -0.152 0.000 0.772 113 S HN 0.100 nan 8.310 nan 0.000 0.529 114 L N 2.087 123.139 121.223 -0.286 0.000 2.399 114 L HA 0.368 4.707 4.340 -0.001 0.000 0.266 114 L C 0.039 176.833 176.870 -0.126 0.000 1.114 114 L CA -0.945 53.749 54.840 -0.243 0.000 0.804 114 L CB 0.448 42.311 42.059 -0.326 0.000 1.146 114 L HN 0.061 nan 8.230 nan 0.000 0.451 115 E N 1.593 121.744 120.200 -0.082 0.000 2.373 115 E HA 0.142 4.492 4.350 -0.001 0.000 0.263 115 E C -1.923 174.657 176.600 -0.033 0.000 1.073 115 E CA -1.485 54.887 56.400 -0.047 0.000 0.894 115 E CB -0.050 29.631 29.700 -0.031 0.000 1.008 115 E HN 0.265 nan 8.360 nan 0.000 0.420 116 P HA -0.325 nan 4.420 nan 0.000 0.218 116 P C 1.177 178.482 177.300 0.008 0.000 1.165 116 P CA 2.121 65.218 63.100 -0.005 0.000 0.922 116 P CB 0.050 31.751 31.700 0.003 0.000 0.794 117 R N -0.061 120.443 120.500 0.008 0.000 2.152 117 R HA -0.136 4.203 4.340 -0.001 0.000 0.232 117 R C 2.062 178.368 176.300 0.010 0.000 1.117 117 R CA 1.787 57.896 56.100 0.015 0.000 0.981 117 R CB -0.537 29.764 30.300 0.002 0.000 0.870 117 R HN 0.073 nan 8.270 nan 0.000 0.451 118 K N 0.539 120.939 120.400 0.001 0.000 2.076 118 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 118 K C 1.979 178.616 176.600 0.061 0.000 1.051 118 K CA 0.805 57.093 56.287 0.001 0.000 0.949 118 K CB -0.160 32.349 32.500 0.016 0.000 0.726 118 K HN 0.194 nan 8.250 nan 0.000 0.443 119 L N 0.925 122.186 121.223 0.064 0.000 2.083 119 L HA -0.003 4.337 4.340 -0.001 0.000 0.209 119 L C 2.001 178.936 176.870 0.108 0.000 1.083 119 L CA 2.144 57.039 54.840 0.092 0.000 0.752 119 L CB -1.140 40.916 42.059 -0.006 0.000 0.899 119 L HN 0.222 nan 8.230 nan 0.000 0.433 120 A N -0.253 122.607 122.820 0.067 0.000 1.865 120 A HA -0.298 4.022 4.320 -0.001 0.000 0.217 120 A C 2.335 179.967 177.584 0.080 0.000 1.191 120 A CA 1.823 53.898 52.037 0.064 0.000 0.623 120 A CB -0.880 18.161 19.000 0.069 0.000 0.826 120 A HN 0.656 nan 8.150 nan 0.000 0.444 121 E N -1.926 118.324 120.200 0.084 0.000 2.209 121 E HA -0.233 4.117 4.350 -0.001 0.000 0.196 121 E C 1.605 178.179 176.600 -0.043 0.000 0.993 121 E CA 1.358 57.789 56.400 0.052 0.000 0.819 121 E CB -0.252 29.402 29.700 -0.076 0.000 0.745 121 E HN 0.715 nan 8.360 nan 0.000 0.477 122 Y N 0.230 120.575 120.300 0.074 0.000 2.286 122 Y HA 0.011 4.561 4.550 -0.001 0.000 0.293 122 Y C 1.987 177.931 175.900 0.073 0.000 1.124 122 Y CA 0.792 58.950 58.100 0.096 0.000 1.178 122 Y CB 0.038 38.571 38.460 0.121 0.000 1.010 122 Y HN 0.057 nan 8.280 nan 0.000 0.536 123 L N -0.884 120.453 121.223 0.190 0.000 2.141 123 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 123 L C 1.944 178.844 176.870 0.050 0.000 1.094 123 L CA 1.288 56.196 54.840 0.113 0.000 0.763 123 L CB -0.438 41.667 42.059 0.076 0.000 0.908 123 L HN 0.231 nan 8.230 nan 0.000 0.437 124 I N -0.624 119.953 120.570 0.012 0.000 2.339 124 I HA -0.076 4.093 4.170 -0.001 0.000 0.245 124 I C 2.351 178.456 176.117 -0.020 0.000 1.096 124 I CA 1.186 62.460 61.300 -0.044 0.000 1.408 124 I CB -0.506 37.397 38.000 -0.162 0.000 1.092 124 I HN 0.186 nan 8.210 nan 0.000 0.423 125 G N 0.364 109.173 108.800 0.014 0.000 2.920 125 G HA2 0.364 4.324 3.960 -0.001 0.000 0.208 125 G HA3 0.364 4.324 3.960 -0.001 0.000 0.208 125 G C 0.824 175.715 174.900 -0.015 0.000 1.159 125 G CA 0.477 45.571 45.100 -0.010 0.000 0.784 125 G HN 0.588 nan 8.290 nan 0.000 0.535 126 G N -1.584 107.241 108.800 0.042 0.000 2.787 126 G HA2 0.045 4.005 3.960 -0.001 0.000 0.685 126 G HA3 0.045 4.005 3.960 -0.001 0.000 0.685 126 G C -0.811 174.249 174.900 0.266 0.000 1.437 126 G CA -0.401 44.718 45.100 0.033 0.000 0.872 126 G HN 0.895 nan 8.290 nan 0.000 0.566 127 V N 1.225 121.307 119.914 0.281 0.000 2.482 127 V HA 0.754 4.874 4.120 -0.001 0.000 0.295 127 V C 0.857 177.157 176.094 0.344 0.000 1.026 127 V CA 0.050 62.537 62.300 0.312 0.000 0.856 127 V CB 0.965 32.896 31.823 0.180 0.000 1.001 127 V HN 2.048 nan 8.190 nan 0.000 0.424 128 A N 3.700 126.701 122.820 0.301 0.000 2.240 128 A HA 0.862 5.181 4.320 -0.001 0.000 0.292 128 A C 1.493 179.033 177.584 -0.074 0.000 1.121 128 A CA 0.366 52.460 52.037 0.094 0.000 0.851 128 A CB 0.673 19.665 19.000 -0.012 0.000 1.167 128 A HN 1.211 nan 8.150 nan 0.000 0.503 129 A N 0.045 122.778 122.820 -0.146 0.000 1.855 129 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 129 A C 1.443 178.906 177.584 -0.202 0.000 1.191 129 A CA 1.790 53.724 52.037 -0.172 0.000 0.613 129 A CB -0.785 18.116 19.000 -0.166 0.000 0.829 129 A HN 0.852 nan 8.150 nan 0.000 0.442 130 D N -0.406 119.898 120.400 -0.160 0.000 2.378 130 D HA -0.110 4.529 4.640 -0.001 0.000 0.227 130 D C 0.158 176.363 176.300 -0.158 0.000 1.012 130 D CA 0.830 54.743 54.000 -0.144 0.000 0.905 130 D CB -0.383 40.361 40.800 -0.092 0.000 0.895 130 D HN 0.300 nan 8.370 nan 0.000 0.532 131 D N 0.706 120.984 120.400 -0.202 0.000 2.269 131 D HA 0.069 4.709 4.640 -0.001 0.000 0.208 131 D C 1.014 176.953 176.300 -0.603 0.000 0.963 131 D CA 0.271 54.128 54.000 -0.238 0.000 0.864 131 D CB 0.337 41.017 40.800 -0.200 0.000 0.936 131 D HN 0.313 nan 8.370 nan 0.000 0.505 132 L N 0.927 121.739 121.223 -0.685 0.000 2.421 132 L HA 0.282 4.621 4.340 -0.001 0.000 0.263 132 L C -1.839 174.747 176.870 -0.474 0.000 1.122 132 L CA -1.833 52.479 54.840 -0.880 0.000 0.804 132 L CB 0.351 42.021 42.059 -0.648 0.000 1.150 132 L HN -0.239 nan 8.230 nan 0.000 0.457 133 P HA 0.085 nan 4.420 nan 0.000 0.271 133 P C -0.855 176.354 177.300 -0.151 0.000 1.233 133 P CA -0.361 62.645 63.100 -0.156 0.000 0.789 133 P CB 0.477 32.141 31.700 -0.060 0.000 0.951 134 A N 1.375 124.138 122.820 -0.095 0.000 2.445 134 A HA 0.549 4.869 4.320 -0.001 0.000 0.242 134 A C 0.240 177.772 177.584 -0.086 0.000 1.075 134 A CA 0.656 52.638 52.037 -0.092 0.000 0.777 134 A CB -0.503 18.459 19.000 -0.064 0.000 1.013 134 A HN 0.664 nan 8.150 nan 0.000 0.493 135 S N 0.127 115.771 115.700 -0.094 0.000 2.645 135 S HA 0.260 4.730 4.470 -0.001 0.000 0.268 135 S C 0.216 174.757 174.600 -0.098 0.000 1.110 135 S CA -0.106 58.043 58.200 -0.086 0.000 0.823 135 S CB 0.202 63.350 63.200 -0.088 0.000 1.091 135 S HN 0.651 nan 8.310 nan 0.000 0.466 136 E N 0.951 121.098 120.200 -0.087 0.000 2.051 136 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 136 E C 2.091 178.614 176.600 -0.129 0.000 0.991 136 E CA 1.460 57.801 56.400 -0.099 0.000 0.799 136 E CB -0.786 28.867 29.700 -0.078 0.000 0.748 136 E HN 0.785 nan 8.360 nan 0.000 0.449 137 G N 1.745 110.475 108.800 -0.117 0.000 2.553 137 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.218 137 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.218 137 G C 1.778 176.576 174.900 -0.169 0.000 1.195 137 G CA 1.510 46.531 45.100 -0.131 0.000 0.779 137 G HN 0.378 nan 8.290 nan 0.000 0.577 138 A N 0.860 123.583 122.820 -0.161 0.000 1.940 138 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 138 A C 2.260 179.725 177.584 -0.197 0.000 1.176 138 A CA 2.213 54.143 52.037 -0.180 0.000 0.631 138 A CB -0.523 18.369 19.000 -0.181 0.000 0.814 138 A HN 0.428 nan 8.150 nan 0.000 0.446 139 N N -0.235 118.352 118.700 -0.189 0.000 2.135 139 N HA -0.010 4.730 4.740 -0.001 0.000 0.186 139 N C 1.484 176.818 175.510 -0.295 0.000 1.027 139 N CA 1.366 54.294 53.050 -0.202 0.000 0.849 139 N CB -0.338 38.054 38.487 -0.158 0.000 1.002 139 N HN 0.504 nan 8.380 nan 0.000 0.425 140 I N 0.359 120.723 120.570 -0.343 0.000 2.454 140 I HA -0.194 3.976 4.170 -0.001 0.000 0.254 140 I C 1.960 177.546 176.117 -0.885 0.000 1.156 140 I CA 0.504 61.475 61.300 -0.548 0.000 1.433 140 I CB -0.061 37.654 38.000 -0.476 0.000 1.082 140 I HN 0.255 nan 8.210 nan 0.000 0.432 141 L N 1.021 121.901 121.223 -0.571 0.000 2.072 141 L HA -0.149 4.191 4.340 -0.001 0.000 0.205 141 L C 2.313 179.002 176.870 -0.302 0.000 1.079 141 L CA 1.923 56.505 54.840 -0.430 0.000 0.752 141 L CB -0.733 41.188 42.059 -0.230 0.000 0.906 141 L HN 0.209 nan 8.230 nan 0.000 0.436 142 K N -0.877 119.358 120.400 -0.274 0.000 2.148 142 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 142 K C 2.047 178.523 176.600 -0.207 0.000 1.050 142 K CA 1.342 57.508 56.287 -0.200 0.000 0.942 142 K CB 0.034 32.432 32.500 -0.169 0.000 0.724 142 K HN 0.370 nan 8.250 nan 0.000 0.446 143 M N -0.589 118.812 119.600 -0.332 0.000 2.156 143 M HA -0.126 4.353 4.480 -0.001 0.000 0.264 143 M C 1.604 177.711 176.300 -0.323 0.000 1.067 143 M CA 1.283 56.295 55.300 -0.481 0.000 1.131 143 M CB -0.408 31.759 32.600 -0.722 0.000 1.368 143 M HN 0.035 nan 8.290 nan 0.000 0.416 144 Y N 0.696 120.789 120.300 -0.345 0.000 2.283 144 Y HA -0.206 4.343 4.550 -0.001 0.000 0.285 144 Y C 2.605 178.269 175.900 -0.394 0.000 1.176 144 Y CA 1.235 59.112 58.100 -0.372 0.000 1.229 144 Y CB -1.025 37.320 38.460 -0.190 0.000 0.975 144 Y HN 0.271 nan 8.280 nan 0.000 0.537 145 R N 0.526 120.990 120.500 -0.060 0.000 2.105 145 R HA -0.070 4.270 4.340 -0.001 0.000 0.214 145 R C 2.023 178.316 176.300 -0.012 0.000 1.091 145 R CA 1.013 57.084 56.100 -0.047 0.000 1.007 145 R CB -0.078 30.191 30.300 -0.052 0.000 0.912 145 R HN 0.430 nan 8.270 nan 0.000 0.450 146 E N -0.916 119.300 120.200 0.027 0.000 2.427 146 E HA -0.116 4.234 4.350 -0.001 0.000 0.196 146 E C 0.738 177.523 176.600 0.309 0.000 1.028 146 E CA 0.716 57.199 56.400 0.137 0.000 0.864 146 E CB 0.210 30.003 29.700 0.156 0.000 0.813 146 E HN 0.497 nan 8.360 nan 0.000 0.514 147 Y N -0.871 119.388 120.300 -0.069 0.000 2.594 147 Y HA 0.162 4.711 4.550 -0.001 0.000 0.283 147 Y C 1.876 177.723 175.900 -0.089 0.000 1.140 147 Y CA -0.196 57.867 58.100 -0.063 0.000 1.261 147 Y CB 0.601 39.032 38.460 -0.048 0.000 1.358 147 Y HN -0.050 nan 8.280 nan 0.000 0.513 148 L N -0.734 120.488 121.223 -0.002 0.000 2.616 148 L HA 0.338 4.678 4.340 -0.001 0.000 0.229 148 L C 1.200 178.030 176.870 -0.066 0.000 1.110 148 L CA 0.532 55.288 54.840 -0.140 0.000 0.884 148 L CB 0.186 41.923 42.059 -0.536 0.000 1.115 148 L HN 0.404 nan 8.230 nan 0.000 0.481 149 G N 0.609 109.385 108.800 -0.039 0.000 2.221 149 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.265 149 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.265 149 G C -0.002 174.987 174.900 0.148 0.000 1.041 149 G CA 0.050 45.177 45.100 0.046 0.000 0.807 149 G HN 0.547 nan 8.290 nan 0.000 0.502 150 H N -0.403 118.678 119.070 0.019 0.000 2.495 150 H HA 0.563 5.119 4.556 -0.001 0.000 0.350 150 H C 0.786 176.114 175.328 -0.000 0.000 1.202 150 H CA -0.202 55.853 56.048 0.010 0.000 1.322 150 H CB 1.290 31.059 29.762 0.012 0.000 1.544 150 H HN 0.231 nan 8.280 nan 0.000 0.565 151 S N 0.586 116.368 115.700 0.137 0.000 2.516 151 S HA -0.018 4.451 4.470 -0.001 0.000 0.282 151 S C 0.701 175.298 174.600 -0.005 0.000 1.286 151 S CA -0.642 57.584 58.200 0.042 0.000 1.066 151 S CB 0.378 63.645 63.200 0.112 0.000 0.884 151 S HN 0.632 nan 8.310 nan 0.000 0.491 152 S N 4.366 119.953 115.700 -0.188 0.000 2.593 152 S HA 0.199 4.669 4.470 -0.001 0.000 0.217 152 S C -0.058 174.439 174.600 -0.172 0.000 0.966 152 S CA -0.208 57.875 58.200 -0.194 0.000 0.914 152 S CB -0.255 62.783 63.200 -0.271 0.000 0.776 152 S HN 0.716 nan 8.310 nan 0.000 0.523 153 F N 2.671 122.636 119.950 0.024 0.000 2.519 153 F HA 0.119 4.645 4.527 -0.000 0.000 0.375 153 F C 1.300 177.111 175.800 0.018 0.000 1.084 153 F CA -0.964 57.049 58.000 0.021 0.000 1.147 153 F CB -0.030 38.987 39.000 0.029 0.000 1.088 153 F HN 0.023 nan 8.300 nan 0.000 0.555 154 L N 2.729 124.078 121.223 0.210 0.000 2.007 154 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 154 L C 0.679 177.626 176.870 0.128 0.000 1.073 154 L CA 1.297 56.206 54.840 0.115 0.000 0.744 154 L CB -0.605 41.486 42.059 0.053 0.000 0.898 154 L HN 0.306 nan 8.230 nan 0.000 0.435 155 L N 0.688 122.000 121.223 0.149 0.000 2.317 155 L HA 0.425 4.764 4.340 -0.001 0.000 0.281 155 L C -2.211 174.682 176.870 0.037 0.000 1.024 155 L CA -1.854 53.044 54.840 0.097 0.000 0.810 155 L CB 1.356 43.482 42.059 0.112 0.000 1.240 155 L HN -0.065 nan 8.230 nan 0.000 0.427 156 P HA 0.316 nan 4.420 nan 0.000 0.288 156 P C -2.843 174.289 177.300 -0.281 0.000 1.267 156 P CA -1.927 61.045 63.100 -0.214 0.000 0.815 156 P CB 0.928 32.574 31.700 -0.090 0.000 0.989 157 P HA 0.156 nan 4.420 nan 0.000 0.272 157 P C -0.505 176.669 177.300 -0.210 0.000 1.223 157 P CA 0.126 63.022 63.100 -0.341 0.000 0.784 157 P CB 0.793 32.222 31.700 -0.451 0.000 0.923 158 L N 3.124 124.261 121.223 -0.143 0.000 2.678 158 L HA 0.263 4.602 4.340 -0.001 0.000 0.250 158 L C -1.342 175.482 176.870 -0.078 0.000 1.455 158 L CA -1.534 53.262 54.840 -0.074 0.000 0.823 158 L CB 1.359 43.402 42.059 -0.025 0.000 1.107 158 L HN 0.196 nan 8.230 nan 0.000 0.514 159 P HA -0.166 nan 4.420 nan 0.000 0.221 159 P C 0.546 177.904 177.300 0.097 0.000 1.145 159 P CA 1.242 64.094 63.100 -0.413 0.000 0.795 159 P CB 0.229 31.306 31.700 -1.039 0.000 0.775 160 N N -0.324 118.534 118.700 0.263 0.000 2.521 160 N HA -0.036 4.704 4.740 -0.001 0.000 0.188 160 N C 1.437 177.120 175.510 0.289 0.000 1.146 160 N CA 1.177 54.516 53.050 0.482 0.000 0.893 160 N CB -0.580 38.219 38.487 0.520 0.000 0.975 160 N HN 0.337 nan 8.380 nan 0.000 0.451 161 T N -1.063 113.574 114.554 0.139 0.000 2.897 161 T HA -0.233 4.117 4.350 -0.001 0.000 0.271 161 T C 1.744 176.454 174.700 0.017 0.000 1.084 161 T CA 0.902 63.043 62.100 0.068 0.000 1.123 161 T CB -0.202 68.663 68.868 -0.005 0.000 0.865 161 T HN 0.292 nan 8.240 nan 0.000 0.496 162 Q N 0.597 120.358 119.800 -0.064 0.000 2.234 162 Q HA -0.077 4.263 4.340 -0.001 0.000 0.206 162 Q C -0.265 175.479 176.000 -0.427 0.000 0.980 162 Q CA 0.901 56.515 55.803 -0.314 0.000 0.869 162 Q CB -0.294 28.128 28.738 -0.527 0.000 0.912 162 Q HN 0.654 nan 8.270 nan 0.000 0.436 163 F N 1.265 121.307 119.950 0.154 0.000 2.359 163 F HA 0.224 4.751 4.527 -0.001 0.000 0.355 163 F C 1.329 177.180 175.800 0.084 0.000 1.132 163 F CA -0.243 57.821 58.000 0.107 0.000 1.246 163 F CB 0.528 39.577 39.000 0.081 0.000 1.569 163 F HN 0.003 nan 8.300 nan 0.000 0.561 164 T N -2.069 112.593 114.554 0.181 0.000 2.778 164 T HA -0.299 4.050 4.350 -0.001 0.000 0.269 164 T C 2.203 176.981 174.700 0.130 0.000 1.050 164 T CA 1.519 63.701 62.100 0.135 0.000 1.137 164 T CB -0.189 68.752 68.868 0.121 0.000 0.860 164 T HN 0.444 nan 8.240 nan 0.000 0.468 165 R N 1.814 122.381 120.500 0.112 0.000 2.096 165 R HA -0.151 4.189 4.340 -0.001 0.000 0.240 165 R C 1.997 178.335 176.300 0.064 0.000 1.139 165 R CA 2.290 58.414 56.100 0.040 0.000 0.952 165 R CB -0.495 29.769 30.300 -0.061 0.000 0.854 165 R HN 0.462 nan 8.270 nan 0.000 0.436 166 D N -0.819 119.631 120.400 0.083 0.000 2.103 166 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 166 D C 1.817 178.201 176.300 0.139 0.000 0.978 166 D CA 1.769 55.837 54.000 0.113 0.000 0.829 166 D CB -0.591 40.299 40.800 0.149 0.000 0.981 166 D HN 0.281 nan 8.370 nan 0.000 0.464 167 T N 0.307 114.945 114.554 0.140 0.000 2.685 167 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 167 T C 1.315 176.076 174.700 0.101 0.000 1.034 167 T CA 1.851 64.021 62.100 0.117 0.000 1.149 167 T CB -0.189 68.734 68.868 0.092 0.000 0.860 167 T HN 0.415 nan 8.240 nan 0.000 0.449 168 T N -1.278 113.347 114.554 0.117 0.000 2.792 168 T HA 0.598 4.947 4.350 -0.001 0.000 0.303 168 T C -1.084 173.689 174.700 0.121 0.000 1.310 168 T CA -0.970 61.201 62.100 0.118 0.000 1.007 168 T CB 1.821 70.810 68.868 0.202 0.000 1.335 168 T HN 0.519 nan 8.240 nan 0.000 0.504 169 C N -0.948 118.369 119.300 0.028 0.000 3.239 169 C HA 0.848 5.308 4.460 -0.001 0.000 0.329 169 C C -1.920 172.985 174.990 -0.142 0.000 1.252 169 C CA -1.201 57.855 59.018 0.063 0.000 1.323 169 C CB -0.220 27.569 27.740 0.082 0.000 1.663 169 C HN 1.001 nan 8.230 nan 0.000 0.487 170 W N 1.720 123.009 121.300 -0.018 0.000 2.349 170 W HA 0.740 5.400 4.660 -0.001 0.000 0.309 170 W C -0.213 176.290 176.519 -0.027 0.000 1.083 170 W CA -0.931 56.391 57.345 -0.038 0.000 1.224 170 W CB 1.068 30.458 29.460 -0.117 0.000 1.256 170 W HN 0.550 nan 8.180 nan 0.000 0.461 171 I N 6.068 126.756 120.570 0.196 0.000 2.405 171 I HA 0.206 4.375 4.170 -0.001 0.000 0.280 171 I C -0.292 175.993 176.117 0.280 0.000 1.027 171 I CA -0.782 60.576 61.300 0.095 0.000 1.161 171 I CB 0.020 38.081 38.000 0.100 0.000 1.300 171 I HN 0.579 nan 8.210 nan 0.000 0.463 172 Y N 3.823 124.187 120.300 0.106 0.000 2.887 172 Y HA -0.343 4.207 4.550 -0.001 0.000 0.467 172 Y C 1.843 177.843 175.900 0.167 0.000 1.191 172 Y CA 1.185 59.281 58.100 -0.007 0.000 2.539 172 Y CB -1.139 37.438 38.460 0.196 0.000 1.225 172 Y HN 0.612 nan 8.280 nan 0.000 0.630 173 G N 1.192 110.357 108.800 0.609 0.000 3.581 173 G HA2 0.485 4.444 3.960 -0.001 0.000 0.255 173 G HA3 0.485 4.444 3.960 -0.001 0.000 0.255 173 G C 0.027 175.092 174.900 0.275 0.000 1.121 173 G CA 0.712 46.096 45.100 0.473 0.000 1.739 173 G HN 1.066 nan 8.290 nan 0.000 0.646 174 G N -1.573 107.340 108.800 0.189 0.000 2.547 174 G HA2 0.497 4.457 3.960 -0.001 0.000 0.291 174 G HA3 0.497 4.457 3.960 -0.001 0.000 0.291 174 G C -1.793 172.686 174.900 -0.701 0.000 1.471 174 G CA -0.399 44.304 45.100 -0.662 0.000 0.798 174 G HN 0.531 nan 8.290 nan 0.000 0.504 175 V N -0.156 119.120 119.914 -1.063 0.000 3.019 175 V HA 0.932 5.051 4.120 -0.001 0.000 0.317 175 V C 0.056 175.899 176.094 -0.418 0.000 1.094 175 V CA 0.081 61.713 62.300 -1.112 0.000 1.000 175 V CB 2.394 33.046 31.823 -1.952 0.000 1.060 175 V HN 1.482 nan 8.190 nan 0.000 0.443 176 T N 3.222 117.635 114.554 -0.235 0.000 2.841 176 T HA 0.615 4.964 4.350 -0.001 0.000 0.283 176 T C -0.810 173.887 174.700 -0.004 0.000 1.000 176 T CA -0.629 61.475 62.100 0.006 0.000 0.977 176 T CB 1.187 70.150 68.868 0.157 0.000 0.979 176 T HN 0.547 nan 8.240 nan 0.000 0.446 177 L N 3.581 124.810 121.223 0.010 0.000 2.288 177 L HA 0.396 4.736 4.340 -0.001 0.000 0.283 177 L C -0.091 176.778 176.870 -0.001 0.000 1.072 177 L CA -1.039 53.817 54.840 0.026 0.000 0.862 177 L CB -0.130 41.950 42.059 0.036 0.000 1.245 177 L HN 0.610 nan 8.230 nan 0.000 0.432 178 N N 4.821 123.546 118.700 0.042 0.000 2.483 178 N HA 0.177 4.916 4.740 -0.001 0.000 0.264 178 N C -2.362 173.164 175.510 0.027 0.000 1.197 178 N CA -1.300 51.781 53.050 0.051 0.000 0.927 178 N CB 0.549 39.093 38.487 0.094 0.000 1.065 178 N HN 0.308 nan 8.380 nan 0.000 0.461 179 P HA 0.216 nan 4.420 nan 0.000 0.284 179 P C -0.227 177.117 177.300 0.074 0.000 1.432 179 P CA -0.572 62.538 63.100 0.016 0.000 0.929 179 P CB 0.438 32.085 31.700 -0.089 0.000 1.158 180 M N 3.548 123.208 119.600 0.100 0.000 2.252 180 M HA -0.015 4.464 4.480 -0.001 0.000 0.329 180 M C 1.452 177.827 176.300 0.126 0.000 1.101 180 M CA 0.256 55.637 55.300 0.135 0.000 1.117 180 M CB -0.194 32.500 32.600 0.158 0.000 1.563 180 M HN 0.323 nan 8.290 nan 0.000 0.445 181 Y N 2.087 122.365 120.300 -0.035 0.000 2.092 181 Y HA -0.062 4.488 4.550 -0.001 0.000 0.282 181 Y C -0.135 175.684 175.900 -0.135 0.000 1.126 181 Y CA 1.520 59.505 58.100 -0.192 0.000 1.111 181 Y CB -0.164 38.033 38.460 -0.438 0.000 0.987 181 Y HN 0.603 nan 8.280 nan 0.000 0.489 182 W N 1.876 123.229 121.300 0.089 0.000 2.311 182 W HA 0.233 4.893 4.660 -0.001 0.000 0.310 182 W C -1.412 175.107 176.519 -0.001 0.000 1.274 182 W CA -2.175 55.163 57.345 -0.012 0.000 1.215 182 W CB 0.399 29.923 29.460 0.107 0.000 1.227 182 W HN 0.053 nan 8.180 nan 0.000 0.523 183 P HA -0.357 nan 4.420 nan 0.000 0.220 183 P C 1.483 178.864 177.300 0.134 0.000 1.155 183 P CA 2.884 66.066 63.100 0.137 0.000 0.880 183 P CB 0.036 31.801 31.700 0.109 0.000 0.790 184 A N -1.151 121.760 122.820 0.152 0.000 2.234 184 A HA -0.170 4.150 4.320 -0.001 0.000 0.216 184 A C 2.003 179.666 177.584 0.133 0.000 1.167 184 A CA 1.375 53.476 52.037 0.107 0.000 0.698 184 A CB -0.735 18.305 19.000 0.066 0.000 0.779 184 A HN 0.200 nan 8.150 nan 0.000 0.475 185 R N -2.035 118.574 120.500 0.182 0.000 2.469 185 R HA 0.161 4.500 4.340 -0.001 0.000 0.250 185 R C 1.750 178.132 176.300 0.136 0.000 0.909 185 R CA -0.102 56.103 56.100 0.175 0.000 1.050 185 R CB 0.076 30.521 30.300 0.243 0.000 1.256 185 R HN 0.418 nan 8.270 nan 0.000 0.550 186 R N 1.304 121.878 120.500 0.123 0.000 2.139 186 R HA -0.157 4.182 4.340 -0.001 0.000 0.243 186 R C 1.665 178.010 176.300 0.076 0.000 1.145 186 R CA 1.354 57.512 56.100 0.096 0.000 0.976 186 R CB -0.138 30.210 30.300 0.081 0.000 0.866 186 R HN 0.317 nan 8.270 nan 0.000 0.449 187 Q N 0.409 120.247 119.800 0.063 0.000 2.436 187 Q HA -0.109 4.230 4.340 -0.001 0.000 0.209 187 Q C 1.466 177.493 176.000 0.046 0.000 0.965 187 Q CA 0.703 56.533 55.803 0.046 0.000 0.910 187 Q CB 0.110 28.867 28.738 0.032 0.000 0.980 187 Q HN 0.513 nan 8.270 nan 0.000 0.491 188 E N 0.369 120.604 120.200 0.057 0.000 2.085 188 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 188 E C 1.834 178.459 176.600 0.041 0.000 0.994 188 E CA 1.587 58.016 56.400 0.049 0.000 0.801 188 E CB 0.047 29.792 29.700 0.075 0.000 0.743 188 E HN 0.298 nan 8.360 nan 0.000 0.453 189 T N 1.652 116.240 114.554 0.056 0.000 2.759 189 T HA -0.175 4.175 4.350 -0.001 0.000 0.269 189 T C 1.815 176.555 174.700 0.067 0.000 1.042 189 T CA 0.887 63.019 62.100 0.054 0.000 1.140 189 T CB -0.242 68.667 68.868 0.069 0.000 0.864 189 T HN 0.056 nan 8.240 nan 0.000 0.455 190 L N 1.149 122.421 121.223 0.082 0.000 2.042 190 L HA -0.036 4.304 4.340 -0.001 0.000 0.210 190 L C 2.142 179.116 176.870 0.172 0.000 1.076 190 L CA 1.614 56.533 54.840 0.132 0.000 0.749 190 L CB -0.762 41.337 42.059 0.067 0.000 0.893 190 L HN 0.263 nan 8.230 nan 0.000 0.432 191 L N -1.365 119.909 121.223 0.085 0.000 2.046 191 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 191 L C 2.311 179.164 176.870 -0.028 0.000 1.077 191 L CA 1.912 56.781 54.840 0.048 0.000 0.747 191 L CB -1.266 40.794 42.059 0.001 0.000 0.896 191 L HN 0.315 nan 8.230 nan 0.000 0.432 192 T N -1.577 112.910 114.554 -0.113 0.000 2.851 192 T HA -0.123 4.227 4.350 -0.001 0.000 0.262 192 T C 1.921 176.352 174.700 -0.449 0.000 1.043 192 T CA 1.574 63.465 62.100 -0.350 0.000 1.140 192 T CB -0.213 68.426 68.868 -0.382 0.000 0.872 192 T HN 0.279 nan 8.240 nan 0.000 0.446 193 T N 2.233 116.694 114.554 -0.155 0.000 2.699 193 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 193 T C 2.367 177.056 174.700 -0.019 0.000 1.036 193 T CA 1.250 63.343 62.100 -0.013 0.000 1.147 193 T CB -0.545 68.438 68.868 0.192 0.000 0.862 193 T HN 0.442 nan 8.240 nan 0.000 0.446 194 A N 0.829 123.702 122.820 0.088 0.000 1.972 194 A HA -0.028 4.291 4.320 -0.001 0.000 0.219 194 A C 2.249 179.927 177.584 0.157 0.000 1.169 194 A CA 1.202 53.316 52.037 0.128 0.000 0.635 194 A CB -0.679 18.508 19.000 0.311 0.000 0.810 194 A HN 0.563 nan 8.150 nan 0.000 0.446 195 I N -1.983 118.601 120.570 0.024 0.000 2.286 195 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 195 I C 1.994 178.231 176.117 0.199 0.000 1.104 195 I CA 0.978 62.335 61.300 0.095 0.000 1.397 195 I CB -0.374 37.570 38.000 -0.093 0.000 1.072 195 I HN 0.326 nan 8.210 nan 0.000 0.417 196 Y N 1.019 121.264 120.300 -0.093 0.000 2.497 196 Y HA -0.128 4.422 4.550 -0.001 0.000 0.292 196 Y C 2.433 178.403 175.900 0.117 0.000 1.137 196 Y CA 0.646 58.675 58.100 -0.117 0.000 1.285 196 Y CB -0.732 37.612 38.460 -0.194 0.000 0.991 196 Y HN 0.150 nan 8.280 nan 0.000 0.556 197 K N -1.050 119.396 120.400 0.076 0.000 2.099 197 K HA 0.002 4.321 4.320 -0.001 0.000 0.203 197 K C 1.174 177.575 176.600 -0.331 0.000 1.047 197 K CA 1.028 57.135 56.287 -0.301 0.000 0.963 197 K CB -0.069 31.929 32.500 -0.837 0.000 0.759 197 K HN 0.145 nan 8.250 nan 0.000 0.451 198 F N -0.707 119.262 119.950 0.031 0.000 2.500 198 F HA 0.153 4.680 4.527 -0.001 0.000 0.285 198 F C 0.970 176.844 175.800 0.124 0.000 1.088 198 F CA -0.419 57.603 58.000 0.036 0.000 1.432 198 F CB -0.490 38.495 39.000 -0.025 0.000 1.131 198 F HN 0.019 nan 8.300 nan 0.000 0.582 199 H N 2.785 122.065 119.070 0.351 0.000 2.972 199 H HA 0.021 4.577 4.556 -0.001 0.000 0.343 199 H C -1.843 173.610 175.328 0.209 0.000 1.054 199 H CA -1.187 55.032 56.048 0.285 0.000 1.412 199 H CB 0.748 30.740 29.762 0.383 0.000 1.385 199 H HN -0.166 nan 8.280 nan 0.000 0.600 200 P HA -0.164 nan 4.420 nan 0.000 0.216 200 P C 0.840 178.007 177.300 -0.221 0.000 1.150 200 P CA 1.609 64.520 63.100 -0.315 0.000 0.837 200 P CB 0.247 31.719 31.700 -0.380 0.000 0.786 201 E N -2.266 117.769 120.200 -0.276 0.000 2.338 201 E HA -0.120 4.230 4.350 -0.001 0.000 0.197 201 E C 1.056 177.312 176.600 -0.574 0.000 1.007 201 E CA 0.946 57.088 56.400 -0.430 0.000 0.849 201 E CB -0.239 29.093 29.700 -0.612 0.000 0.774 201 E HN 0.377 nan 8.360 nan 0.000 0.506 202 F N -0.466 119.598 119.950 0.190 0.000 2.537 202 F HA 0.273 4.800 4.527 -0.001 0.000 0.277 202 F C 2.273 178.265 175.800 0.320 0.000 1.013 202 F CA 0.266 58.421 58.000 0.258 0.000 1.332 202 F CB -0.836 38.344 39.000 0.299 0.000 1.108 202 F HN -0.134 nan 8.300 nan 0.000 0.679 203 A N 0.645 123.673 122.820 0.347 0.000 2.054 203 A HA -0.229 4.091 4.320 -0.001 0.000 0.223 203 A C 1.760 179.402 177.584 0.098 0.000 1.169 203 A CA 2.439 54.581 52.037 0.175 0.000 0.655 203 A CB -0.661 18.401 19.000 0.103 0.000 0.812 203 A HN 0.458 nan 8.150 nan 0.000 0.462 204 N N -1.255 117.504 118.700 0.098 0.000 2.332 204 N HA 0.242 4.981 4.740 -0.001 0.000 0.190 204 N C 0.751 176.303 175.510 0.071 0.000 1.117 204 N CA 0.662 53.740 53.050 0.046 0.000 0.883 204 N CB -0.233 38.263 38.487 0.014 0.000 1.089 204 N HN 0.427 nan 8.380 nan 0.000 0.480 205 A N 1.337 124.253 122.820 0.160 0.000 2.492 205 A HA 0.045 4.365 4.320 -0.001 0.000 0.236 205 A C 0.253 177.968 177.584 0.218 0.000 1.078 205 A CA 0.284 52.446 52.037 0.210 0.000 0.773 205 A CB 0.215 19.378 19.000 0.272 0.000 1.023 205 A HN 0.163 nan 8.150 nan 0.000 0.504 206 E N -0.102 120.213 120.200 0.191 0.000 2.134 206 E HA 0.551 4.901 4.350 -0.001 0.000 0.278 206 E C -1.152 175.597 176.600 0.248 0.000 0.959 206 E CA 0.022 56.473 56.400 0.085 0.000 0.783 206 E CB 0.824 30.553 29.700 0.047 0.000 1.095 206 E HN 0.523 nan 8.360 nan 0.000 0.399 207 F N 0.170 120.126 119.950 0.009 0.000 2.741 207 F HA 0.518 5.044 4.527 -0.001 0.000 0.311 207 F C -1.044 174.615 175.800 -0.234 0.000 1.149 207 F CA -1.350 56.627 58.000 -0.039 0.000 0.930 207 F CB 1.116 40.209 39.000 0.155 0.000 1.312 207 F HN 0.108 nan 8.300 nan 0.000 0.450 208 E N 1.022 120.982 120.200 -0.400 0.000 2.191 208 E HA 0.607 4.957 4.350 -0.001 0.000 0.274 208 E C -1.248 174.895 176.600 -0.762 0.000 0.948 208 E CA -0.676 55.296 56.400 -0.714 0.000 0.802 208 E CB 1.712 30.736 29.700 -1.126 0.000 1.137 208 E HN 0.663 nan 8.360 nan 0.000 0.397 209 I N 5.267 125.556 120.570 -0.468 0.000 2.276 209 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 209 I C 0.228 176.273 176.117 -0.120 0.000 1.109 209 I CA -0.330 60.790 61.300 -0.300 0.000 1.229 209 I CB 0.274 38.196 38.000 -0.130 0.000 1.452 209 I HN 0.720 nan 8.210 nan 0.000 0.497 210 W N 4.397 125.691 121.300 -0.010 0.000 2.335 210 W HA -0.167 4.493 4.660 -0.001 0.000 0.311 210 W C 0.695 177.285 176.519 0.118 0.000 1.213 210 W CA 0.324 57.689 57.345 0.033 0.000 1.274 210 W CB -0.056 29.412 29.460 0.012 0.000 1.148 210 W HN 0.394 nan 8.180 nan 0.000 0.498 211 Y N -0.516 119.890 120.300 0.176 0.000 2.519 211 Y HA 0.553 5.103 4.550 -0.001 0.000 0.336 211 Y C 0.081 175.996 175.900 0.026 0.000 1.089 211 Y CA -0.646 57.502 58.100 0.080 0.000 1.025 211 Y CB 1.244 39.733 38.460 0.048 0.000 1.318 211 Y HN 0.092 nan 8.280 nan 0.000 0.452 212 G N 3.619 112.070 108.800 -0.582 0.000 2.406 212 G HA2 0.365 4.324 3.960 -0.001 0.000 0.680 212 G HA3 0.365 4.324 3.960 -0.001 0.000 0.680 212 G C -2.072 172.768 174.900 -0.099 0.000 1.338 212 G CA -0.397 44.441 45.100 -0.437 0.000 0.941 212 G HN 1.052 nan 8.290 nan 0.000 0.633 213 D N 0.624 121.074 120.400 0.083 0.000 2.104 213 D HA 0.246 4.885 4.640 -0.001 0.000 0.144 213 D C -2.220 174.183 176.300 0.172 0.000 1.137 213 D CA -0.654 53.435 54.000 0.148 0.000 1.014 213 D CB 1.356 42.216 40.800 0.099 0.000 2.540 213 D HN 0.067 nan 8.370 nan 0.000 0.548 214 P HA 0.008 nan 4.420 nan 0.000 0.226 214 P C 0.410 177.708 177.300 -0.003 0.000 1.146 214 P CA 0.852 63.997 63.100 0.076 0.000 0.773 214 P CB 0.327 32.070 31.700 0.072 0.000 0.772 215 D N -1.601 118.788 120.400 -0.018 0.000 2.349 215 D HA 0.028 4.667 4.640 -0.001 0.000 0.214 215 D C 0.775 177.008 176.300 -0.111 0.000 1.063 215 D CA 0.343 54.297 54.000 -0.078 0.000 0.847 215 D CB 0.740 41.501 40.800 -0.065 0.000 0.933 215 D HN 0.266 nan 8.370 nan 0.000 0.513 216 K N 0.783 121.076 120.400 -0.178 0.000 2.238 216 K HA 0.112 4.432 4.320 -0.001 0.000 0.239 216 K C 0.320 176.672 176.600 -0.413 0.000 0.987 216 K CA -0.520 55.560 56.287 -0.344 0.000 0.857 216 K CB 2.475 34.637 32.500 -0.562 0.000 1.154 216 K HN -0.387 nan 8.250 nan 0.000 0.439 217 D N -0.066 120.121 120.400 -0.355 0.000 2.149 217 D HA -0.085 4.554 4.640 -0.001 0.000 0.206 217 D C 0.193 176.404 176.300 -0.148 0.000 0.967 217 D CA 1.582 55.464 54.000 -0.197 0.000 0.848 217 D CB 0.266 41.002 40.800 -0.106 0.000 0.998 217 D HN 0.694 nan 8.370 nan 0.000 0.474 218 H N -1.607 117.457 119.070 -0.009 0.000 4.807 218 H HA -0.233 4.323 4.556 -0.001 0.000 0.103 218 H C 1.514 176.855 175.328 0.022 0.000 0.622 218 H CA 1.545 57.597 56.048 0.007 0.000 1.203 218 H CB -1.698 28.064 29.762 0.002 0.000 0.637 218 H HN 0.377 nan 8.280 nan 0.000 0.601 219 G N 0.172 109.030 108.800 0.097 0.000 2.685 219 G HA2 -0.455 3.505 3.960 -0.001 0.000 0.329 219 G HA3 -0.455 3.505 3.960 -0.001 0.000 0.329 219 G C 1.312 176.251 174.900 0.065 0.000 1.271 219 G CA 2.163 47.298 45.100 0.058 0.000 1.003 219 G HN 0.624 nan 8.290 nan 0.000 0.549 220 S N 0.844 116.576 115.700 0.053 0.000 2.595 220 S HA 0.210 4.680 4.470 -0.001 0.000 0.235 220 S C 1.108 175.748 174.600 0.066 0.000 0.974 220 S CA 1.077 59.304 58.200 0.044 0.000 0.942 220 S CB -0.079 63.141 63.200 0.032 0.000 0.766 220 S HN 0.711 nan 8.310 nan 0.000 0.536 221 S N 2.923 118.685 115.700 0.103 0.000 2.416 221 S HA 0.394 4.864 4.470 -0.001 0.000 0.287 221 S C 0.306 174.973 174.600 0.113 0.000 1.139 221 S CA -0.666 57.609 58.200 0.124 0.000 1.058 221 S CB 0.718 64.040 63.200 0.204 0.000 0.967 221 S HN 0.525 nan 8.310 nan 0.000 0.495 222 T N 1.750 116.359 114.554 0.092 0.000 2.886 222 T HA 0.698 5.047 4.350 -0.001 0.000 0.292 222 T C -0.830 173.914 174.700 0.074 0.000 1.012 222 T CA -0.841 61.316 62.100 0.095 0.000 0.982 222 T CB 1.165 70.120 68.868 0.146 0.000 1.018 222 T HN 0.434 nan 8.240 nan 0.000 0.451 223 L N 1.686 122.961 121.223 0.088 0.000 2.422 223 L HA 0.662 5.001 4.340 -0.001 0.000 0.264 223 L C -1.233 175.694 176.870 0.095 0.000 0.984 223 L CA -0.563 54.322 54.840 0.076 0.000 0.819 223 L CB 2.210 44.340 42.059 0.118 0.000 1.330 223 L HN 0.930 nan 8.230 nan 0.000 0.410 224 E N 2.006 122.265 120.200 0.098 0.000 2.278 224 E HA 0.247 4.596 4.350 -0.001 0.000 0.272 224 E C 0.448 177.146 176.600 0.164 0.000 0.890 224 E CA -0.234 56.262 56.400 0.159 0.000 0.770 224 E CB 2.178 32.015 29.700 0.227 0.000 1.212 224 E HN 0.885 nan 8.360 nan 0.000 0.415 225 G N 2.760 111.640 108.800 0.135 0.000 2.556 225 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.220 225 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.220 225 G C 1.300 176.263 174.900 0.105 0.000 1.156 225 G CA 1.150 46.312 45.100 0.103 0.000 0.766 225 G HN 0.664 nan 8.290 nan 0.000 0.583 226 G N -0.092 108.746 108.800 0.064 0.000 2.516 226 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.221 226 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.221 226 G C 1.075 176.098 174.900 0.204 0.000 1.107 226 G CA 1.161 46.285 45.100 0.040 0.000 0.747 226 G HN 0.437 nan 8.290 nan 0.000 0.567 227 D N -0.226 120.307 120.400 0.221 0.000 2.463 227 D HA 0.239 4.878 4.640 -0.001 0.000 0.224 227 D C -0.219 176.168 176.300 0.145 0.000 1.174 227 D CA 0.102 54.209 54.000 0.178 0.000 0.829 227 D CB 1.216 42.089 40.800 0.121 0.000 0.993 227 D HN 0.051 nan 8.370 nan 0.000 0.497 228 V N 1.425 121.431 119.914 0.155 0.000 2.577 228 V HA 0.443 4.562 4.120 -0.001 0.000 0.303 228 V C -0.215 175.971 176.094 0.154 0.000 1.042 228 V CA -0.478 61.896 62.300 0.123 0.000 0.872 228 V CB 2.409 34.279 31.823 0.078 0.000 0.998 228 V HN -0.022 nan 8.190 nan 0.000 0.423 229 M N 7.184 126.873 119.600 0.148 0.000 2.090 229 M HA 0.355 4.834 4.480 -0.001 0.000 0.277 229 M C -2.896 173.438 176.300 0.057 0.000 0.935 229 M CA -1.248 54.142 55.300 0.150 0.000 0.966 229 M CB 3.135 35.907 32.600 0.286 0.000 1.635 229 M HN 0.310 nan 8.290 nan 0.000 0.446 230 P HA 0.156 nan 4.420 nan 0.000 0.225 230 P C 0.656 177.864 177.300 -0.154 0.000 1.830 230 P CA -0.292 62.662 63.100 -0.244 0.000 1.051 230 P CB -0.607 30.701 31.700 -0.654 0.000 1.929 231 I N -0.888 119.660 120.570 -0.036 0.000 2.800 231 I HA 0.077 4.246 4.170 -0.001 0.000 0.266 231 I C 0.954 177.038 176.117 -0.056 0.000 1.249 231 I CA 0.768 61.994 61.300 -0.124 0.000 1.458 231 I CB -1.477 36.464 38.000 -0.099 0.000 1.093 231 I HN 0.420 nan 8.210 nan 0.000 0.466 232 G N 0.366 109.248 108.800 0.136 0.000 2.466 232 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.316 232 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.316 232 G C 0.084 175.110 174.900 0.209 0.000 1.270 232 G CA -0.243 45.012 45.100 0.258 0.000 0.982 232 G HN 0.583 nan 8.290 nan 0.000 0.506 233 N N -0.172 118.603 118.700 0.125 0.000 2.708 233 N HA -0.070 4.670 4.740 -0.001 0.000 0.249 233 N C 1.595 177.116 175.510 0.018 0.000 1.097 233 N CA 2.978 56.059 53.050 0.052 0.000 0.710 233 N CB -1.206 37.306 38.487 0.041 0.000 1.032 233 N HN 2.742 nan 8.380 nan 0.000 0.551 234 G N -2.317 106.457 108.800 -0.044 0.000 2.168 234 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.257 234 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.257 234 G C 0.055 174.953 174.900 -0.003 0.000 0.997 234 G CA 0.716 45.721 45.100 -0.159 0.000 0.708 234 G HN 0.763 nan 8.290 nan 0.000 0.520 235 V N -1.136 118.872 119.914 0.157 0.000 2.960 235 V HA 0.859 4.978 4.120 -0.001 0.000 0.315 235 V C 0.117 176.369 176.094 0.262 0.000 1.087 235 V CA -1.039 61.370 62.300 0.182 0.000 0.982 235 V CB 2.320 34.215 31.823 0.121 0.000 1.039 235 V HN 0.480 nan 8.190 nan 0.000 0.437 236 V N 3.085 123.106 119.914 0.178 0.000 2.623 236 V HA 0.461 4.581 4.120 -0.001 0.000 0.304 236 V C -0.561 175.597 176.094 0.107 0.000 1.054 236 V CA -0.474 61.902 62.300 0.128 0.000 0.882 236 V CB 1.764 33.631 31.823 0.073 0.000 1.002 236 V HN 0.676 nan 8.190 nan 0.000 0.424 237 L N 5.720 127.024 121.223 0.135 0.000 2.276 237 L HA 0.653 4.993 4.340 -0.001 0.000 0.286 237 L C -0.708 176.254 176.870 0.154 0.000 1.061 237 L CA -0.296 54.649 54.840 0.175 0.000 0.807 237 L CB 1.170 43.392 42.059 0.271 0.000 1.177 237 L HN 0.508 nan 8.230 nan 0.000 0.429 238 I N 2.203 122.848 120.570 0.126 0.000 2.478 238 I HA 0.328 4.497 4.170 -0.001 0.000 0.287 238 I C 0.564 176.724 176.117 0.072 0.000 1.042 238 I CA -0.480 60.869 61.300 0.082 0.000 1.067 238 I CB 2.049 40.056 38.000 0.013 0.000 1.233 238 I HN 0.628 nan 8.210 nan 0.000 0.431 239 G N 6.678 115.518 108.800 0.066 0.000 2.378 239 G HA2 0.470 4.430 3.960 -0.001 0.000 0.255 239 G HA3 0.470 4.430 3.960 -0.001 0.000 0.255 239 G C -0.609 174.276 174.900 -0.025 0.000 1.270 239 G CA -0.294 44.814 45.100 0.013 0.000 0.876 239 G HN 0.605 nan 8.290 nan 0.000 0.521 240 M N 2.752 122.327 119.600 -0.042 0.000 2.530 240 M HA 0.589 5.069 4.480 -0.001 0.000 0.307 240 M C 0.833 177.083 176.300 -0.083 0.000 1.161 240 M CA 0.454 55.713 55.300 -0.068 0.000 0.903 240 M CB 1.989 34.547 32.600 -0.070 0.000 1.711 240 M HN 1.123 nan 8.290 nan 0.000 0.451 241 G N 2.292 111.029 108.800 -0.105 0.000 2.339 241 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.209 241 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.209 241 G C 0.415 175.216 174.900 -0.165 0.000 1.015 241 G CA 0.168 45.203 45.100 -0.108 0.000 0.635 241 G HN 0.640 nan 8.290 nan 0.000 0.499 242 E N 0.257 120.318 120.200 -0.230 0.000 2.275 242 E HA 0.218 4.568 4.350 -0.001 0.000 0.239 242 E C 2.376 178.557 176.600 -0.698 0.000 0.897 242 E CA 0.109 56.279 56.400 -0.385 0.000 1.044 242 E CB -0.204 29.308 29.700 -0.314 0.000 1.416 242 E HN 0.259 nan 8.360 nan 0.000 0.513 243 R N 0.800 120.899 120.500 -0.669 0.000 2.161 243 R HA 0.193 4.532 4.340 -0.001 0.000 0.213 243 R C 0.675 176.779 176.300 -0.328 0.000 1.055 243 R CA 0.276 55.922 56.100 -0.758 0.000 0.996 243 R CB -0.114 29.843 30.300 -0.571 0.000 0.901 243 R HN -0.026 nan 8.270 nan 0.000 0.456 244 S N 1.378 116.951 115.700 -0.212 0.000 2.449 244 S HA 0.281 4.751 4.470 -0.001 0.000 0.310 244 S C -0.043 174.505 174.600 -0.086 0.000 1.096 244 S CA -0.704 57.441 58.200 -0.093 0.000 1.095 244 S CB 2.037 65.203 63.200 -0.057 0.000 1.007 244 S HN 0.281 nan 8.310 nan 0.000 0.474 245 S N 2.598 118.270 115.700 -0.046 0.000 2.617 245 S HA 0.368 4.838 4.470 -0.001 0.000 0.283 245 S C 1.246 175.809 174.600 -0.062 0.000 1.189 245 S CA -1.005 57.169 58.200 -0.043 0.000 1.036 245 S CB 1.019 64.219 63.200 -0.000 0.000 1.014 245 S HN 0.819 nan 8.310 nan 0.000 0.522 246 R N 1.354 121.811 120.500 -0.070 0.000 2.091 246 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 246 R C 1.705 177.963 176.300 -0.070 0.000 1.136 246 R CA 1.603 57.650 56.100 -0.088 0.000 0.959 246 R CB -0.977 29.265 30.300 -0.096 0.000 0.856 246 R HN 0.650 nan 8.270 nan 0.000 0.437 247 Q N 0.945 120.726 119.800 -0.032 0.000 2.173 247 Q HA -0.167 4.172 4.340 -0.001 0.000 0.208 247 Q C 2.202 178.199 176.000 -0.004 0.000 0.989 247 Q CA 2.611 58.414 55.803 0.001 0.000 0.872 247 Q CB -0.241 28.517 28.738 0.034 0.000 0.909 247 Q HN 0.603 nan 8.270 nan 0.000 0.420 248 A N -0.181 122.617 122.820 -0.036 0.000 1.878 248 A HA -0.028 4.292 4.320 -0.001 0.000 0.213 248 A C 2.025 179.368 177.584 -0.400 0.000 1.192 248 A CA 0.705 52.667 52.037 -0.125 0.000 0.619 248 A CB -0.432 18.553 19.000 -0.026 0.000 0.837 248 A HN 0.308 nan 8.150 nan 0.000 0.446 249 I N 0.195 120.605 120.570 -0.267 0.000 2.208 249 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 249 I C 2.672 178.619 176.117 -0.282 0.000 1.097 249 I CA 1.181 62.314 61.300 -0.277 0.000 1.363 249 I CB -0.687 37.207 38.000 -0.176 0.000 1.051 249 I HN 0.420 nan 8.210 nan 0.000 0.413 250 G N 0.324 109.002 108.800 -0.203 0.000 2.514 250 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.217 250 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.217 250 G C 1.518 176.305 174.900 -0.188 0.000 1.198 250 G CA 0.593 45.597 45.100 -0.160 0.000 0.780 250 G HN 0.434 nan 8.290 nan 0.000 0.565 251 Q N -0.204 119.485 119.800 -0.185 0.000 2.135 251 Q HA -0.068 4.271 4.340 -0.001 0.000 0.204 251 Q C 2.838 178.676 176.000 -0.269 0.000 0.981 251 Q CA 1.293 57.014 55.803 -0.137 0.000 0.856 251 Q CB -0.314 28.448 28.738 0.040 0.000 0.902 251 Q HN 0.398 nan 8.270 nan 0.000 0.425 252 V N 1.116 120.707 119.914 -0.539 0.000 2.261 252 V HA -0.279 3.840 4.120 -0.001 0.000 0.246 252 V C 2.329 178.170 176.094 -0.421 0.000 1.047 252 V CA 1.903 63.917 62.300 -0.477 0.000 1.015 252 V CB -1.000 30.513 31.823 -0.516 0.000 0.642 252 V HN 0.416 nan 8.190 nan 0.000 0.446 253 A N -1.008 121.530 122.820 -0.470 0.000 1.978 253 A HA -0.326 3.993 4.320 -0.001 0.000 0.220 253 A C 2.223 179.367 177.584 -0.734 0.000 1.170 253 A CA 2.257 53.855 52.037 -0.730 0.000 0.636 253 A CB -0.549 18.113 19.000 -0.565 0.000 0.810 253 A HN 0.631 nan 8.150 nan 0.000 0.448 254 Q N -0.832 118.764 119.800 -0.341 0.000 2.079 254 Q HA -0.137 4.203 4.340 -0.001 0.000 0.200 254 Q C 2.355 178.296 176.000 -0.098 0.000 0.974 254 Q CA 1.707 57.426 55.803 -0.140 0.000 0.840 254 Q CB -0.195 28.519 28.738 -0.040 0.000 0.898 254 Q HN 0.613 nan 8.270 nan 0.000 0.430 255 S N -0.212 115.422 115.700 -0.110 0.000 2.368 255 S HA -0.052 4.418 4.470 -0.001 0.000 0.224 255 S C 1.845 176.361 174.600 -0.141 0.000 1.029 255 S CA 0.789 58.977 58.200 -0.020 0.000 0.988 255 S CB -0.207 63.051 63.200 0.098 0.000 0.838 255 S HN 0.434 nan 8.310 nan 0.000 0.462 256 L N 0.160 121.139 121.223 -0.406 0.000 2.191 256 L HA -0.065 4.275 4.340 -0.001 0.000 0.212 256 L C 2.061 178.788 176.870 -0.238 0.000 1.103 256 L CA 0.921 55.395 54.840 -0.609 0.000 0.769 256 L CB -0.485 41.141 42.059 -0.722 0.000 0.908 256 L HN 0.330 nan 8.230 nan 0.000 0.438 257 F N -0.135 119.709 119.950 -0.177 0.000 2.219 257 F HA 0.037 4.563 4.527 -0.001 0.000 0.294 257 F C 2.608 178.366 175.800 -0.071 0.000 1.086 257 F CA 0.384 58.312 58.000 -0.119 0.000 1.330 257 F CB -1.314 37.627 39.000 -0.098 0.000 1.047 257 F HN -0.032 nan 8.300 nan 0.000 0.495 258 A N 0.177 123.086 122.820 0.149 0.000 1.917 258 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 258 A C 1.971 179.615 177.584 0.099 0.000 1.182 258 A CA 1.750 53.851 52.037 0.107 0.000 0.633 258 A CB -0.713 18.346 19.000 0.099 0.000 0.819 258 A HN 0.350 nan 8.150 nan 0.000 0.448 259 K N -1.052 119.412 120.400 0.106 0.000 2.446 259 K HA 0.298 4.618 4.320 -0.001 0.000 0.203 259 K C 0.619 177.280 176.600 0.103 0.000 1.027 259 K CA 0.319 56.692 56.287 0.144 0.000 1.166 259 K CB -0.051 32.631 32.500 0.302 0.000 0.869 259 K HN 0.590 nan 8.250 nan 0.000 0.504 260 G N 1.540 110.374 108.800 0.058 0.000 2.372 260 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.297 260 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.297 260 G C 0.561 175.459 174.900 -0.002 0.000 1.005 260 G CA 0.437 45.556 45.100 0.031 0.000 1.173 260 G HN 0.435 nan 8.290 nan 0.000 0.511 261 A N -1.060 121.703 122.820 -0.095 0.000 2.140 261 A HA 0.845 5.164 4.320 -0.001 0.000 0.209 261 A C 1.317 178.763 177.584 -0.230 0.000 1.181 261 A CA 1.597 53.531 52.037 -0.172 0.000 0.824 261 A CB 0.473 19.140 19.000 -0.556 0.000 0.879 261 A HN 2.260 nan 8.150 nan 0.000 0.480 262 A N -0.735 122.028 122.820 -0.094 0.000 2.572 262 A HA 0.662 4.982 4.320 -0.001 0.000 0.295 262 A C -0.267 177.433 177.584 0.194 0.000 1.072 262 A CA -0.300 51.743 52.037 0.009 0.000 0.691 262 A CB 0.716 19.758 19.000 0.070 0.000 1.291 262 A HN 0.122 nan 8.150 nan 0.000 0.404 263 E N -0.266 119.991 120.200 0.095 0.000 2.489 263 E HA 0.188 4.538 4.350 -0.001 0.000 0.204 263 E C 0.284 176.851 176.600 -0.055 0.000 1.006 263 E CA 0.224 56.592 56.400 -0.054 0.000 0.936 263 E CB 0.610 30.262 29.700 -0.080 0.000 1.002 263 E HN 0.558 nan 8.360 nan 0.000 0.488 264 R N -0.203 120.430 120.500 0.222 0.000 2.725 264 R HA 0.259 4.599 4.340 -0.001 0.000 0.254 264 R C -2.212 174.246 176.300 0.264 0.000 1.076 264 R CA -0.486 55.756 56.100 0.238 0.000 0.940 264 R CB 1.046 31.389 30.300 0.072 0.000 1.260 264 R HN -0.111 nan 8.270 nan 0.000 0.466 265 V N 4.801 124.865 119.914 0.251 0.000 2.444 265 V HA 0.456 4.575 4.120 -0.001 0.000 0.294 265 V C -0.060 176.102 176.094 0.112 0.000 1.022 265 V CA -0.895 61.478 62.300 0.121 0.000 0.850 265 V CB 1.672 33.499 31.823 0.007 0.000 0.992 265 V HN 0.608 nan 8.190 nan 0.000 0.426 266 I N 5.413 126.048 120.570 0.109 0.000 2.294 266 I HA 0.176 4.345 4.170 -0.001 0.000 0.295 266 I C 0.258 176.472 176.117 0.162 0.000 1.098 266 I CA -0.038 61.338 61.300 0.126 0.000 1.277 266 I CB 1.224 39.277 38.000 0.088 0.000 1.434 266 I HN 0.293 nan 8.210 nan 0.000 0.498 267 V N 6.826 126.846 119.914 0.175 0.000 2.415 267 V HA 0.200 4.319 4.120 -0.001 0.000 0.267 267 V C 0.982 177.218 176.094 0.238 0.000 1.042 267 V CA -0.576 61.818 62.300 0.157 0.000 1.000 267 V CB 0.887 32.766 31.823 0.094 0.000 1.015 267 V HN 0.807 nan 8.190 nan 0.000 0.478 268 A N 4.801 127.727 122.820 0.176 0.000 2.376 268 A HA 0.579 4.898 4.320 -0.001 0.000 0.298 268 A C 0.943 178.539 177.584 0.020 0.000 1.271 268 A CA 0.040 52.128 52.037 0.086 0.000 0.926 268 A CB 0.046 18.973 19.000 -0.123 0.000 1.141 268 A HN 0.989 nan 8.150 nan 0.000 0.539 269 G N 2.666 111.539 108.800 0.122 0.000 2.389 269 G HA2 0.452 4.411 3.960 -0.001 0.000 0.287 269 G HA3 0.452 4.411 3.960 -0.001 0.000 0.287 269 G C -0.212 174.679 174.900 -0.014 0.000 1.126 269 G CA -0.230 44.943 45.100 0.121 0.000 1.073 269 G HN 0.683 nan 8.290 nan 0.000 0.429 270 L N 5.264 126.455 121.223 -0.053 0.000 2.292 270 L HA 0.338 4.678 4.340 -0.001 0.000 0.284 270 L C -1.475 175.362 176.870 -0.054 0.000 1.065 270 L CA -1.928 52.862 54.840 -0.084 0.000 0.806 270 L CB 1.829 43.830 42.059 -0.096 0.000 1.175 270 L HN 0.389 nan 8.230 nan 0.000 0.431 271 P HA -0.014 nan 4.420 nan 0.000 0.265 271 P C -0.654 176.629 177.300 -0.029 0.000 1.193 271 P CA -0.189 62.892 63.100 -0.031 0.000 0.765 271 P CB 0.723 32.405 31.700 -0.029 0.000 0.823 272 K N 1.683 122.070 120.400 -0.022 0.000 2.319 272 K HA 0.266 4.586 4.320 -0.001 0.000 0.265 272 K C 0.198 176.794 176.600 -0.007 0.000 1.000 272 K CA 0.301 56.575 56.287 -0.023 0.000 0.943 272 K CB 0.341 32.833 32.500 -0.014 0.000 0.950 272 K HN 0.718 nan 8.250 nan 0.000 0.485 273 S N 2.141 117.838 115.700 -0.005 0.000 2.354 273 S HA 0.152 4.621 4.470 -0.001 0.000 0.306 273 S C 0.121 174.743 174.600 0.036 0.000 0.900 273 S CA -0.722 57.491 58.200 0.021 0.000 0.921 273 S CB 0.701 63.918 63.200 0.027 0.000 1.209 273 S HN 0.734 nan 8.310 nan 0.000 0.433 274 R N 2.565 123.109 120.500 0.074 0.000 2.261 274 R HA -0.002 4.337 4.340 -0.001 0.000 0.236 274 R C 1.862 178.290 176.300 0.215 0.000 1.141 274 R CA 1.507 57.695 56.100 0.147 0.000 1.001 274 R CB -0.380 30.022 30.300 0.170 0.000 0.866 274 R HN 0.852 nan 8.270 nan 0.000 0.468 275 A N 0.493 123.397 122.820 0.139 0.000 2.150 275 A HA 0.303 4.623 4.320 -0.001 0.000 0.220 275 A C 0.924 178.591 177.584 0.138 0.000 1.356 275 A CA 0.661 52.779 52.037 0.136 0.000 1.145 275 A CB -1.008 18.040 19.000 0.081 0.000 0.826 275 A HN 0.495 nan 8.150 nan 0.000 0.524 276 A N -1.423 121.491 122.820 0.158 0.000 5.479 276 A HA -0.125 4.195 4.320 -0.001 0.000 0.301 276 A C 0.705 178.248 177.584 -0.068 0.000 1.961 276 A CA 1.434 53.492 52.037 0.035 0.000 0.716 276 A CB -1.430 17.698 19.000 0.215 0.000 1.266 276 A HN 1.919 nan 8.150 nan 0.000 0.372 277 M N -2.345 117.206 119.600 -0.081 0.000 4.045 277 M HA -0.074 4.406 4.480 -0.001 0.000 0.157 277 M C -0.444 175.819 176.300 -0.063 0.000 1.532 277 M CA 0.858 56.143 55.300 -0.025 0.000 1.096 277 M CB -0.842 31.778 32.600 0.033 0.000 1.346 277 M HN 1.080 nan 8.290 nan 0.000 0.193 278 H N 2.226 121.287 119.070 -0.014 0.000 2.603 278 H HA 0.306 4.862 4.556 -0.001 0.000 0.370 278 H C 0.809 176.155 175.328 0.031 0.000 1.225 278 H CA 0.009 56.056 56.048 -0.001 0.000 1.410 278 H CB 0.594 30.370 29.762 0.022 0.000 1.495 278 H HN 0.626 nan 8.280 nan 0.000 0.602 279 L N 1.295 122.637 121.223 0.198 0.000 2.083 279 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 279 L C 1.391 178.391 176.870 0.215 0.000 1.083 279 L CA 1.718 56.657 54.840 0.164 0.000 0.752 279 L CB -0.566 41.594 42.059 0.168 0.000 0.899 279 L HN 0.828 nan 8.230 nan 0.000 0.433 280 D N -2.348 118.174 120.400 0.202 0.000 2.363 280 D HA -0.119 4.520 4.640 -0.001 0.000 0.226 280 D C 1.673 178.010 176.300 0.061 0.000 1.020 280 D CA 1.016 55.087 54.000 0.118 0.000 0.892 280 D CB -0.758 40.161 40.800 0.198 0.000 0.900 280 D HN 0.523 nan 8.370 nan 0.000 0.531 281 T N -2.545 112.069 114.554 0.101 0.000 3.051 281 T HA 0.034 4.384 4.350 -0.001 0.000 0.255 281 T C 1.679 176.420 174.700 0.067 0.000 1.085 281 T CA 0.685 62.822 62.100 0.061 0.000 1.109 281 T CB -0.186 68.729 68.868 0.079 0.000 0.921 281 T HN 0.126 nan 8.240 nan 0.000 0.488 282 V N -2.938 117.056 119.914 0.133 0.000 3.604 282 V HA 0.578 4.698 4.120 -0.001 0.000 0.277 282 V C 0.040 176.283 176.094 0.249 0.000 1.399 282 V CA -0.683 61.741 62.300 0.206 0.000 1.034 282 V CB -0.391 31.578 31.823 0.244 0.000 0.824 282 V HN 0.363 nan 8.190 nan 0.000 0.439 283 F N 2.442 122.408 119.950 0.026 0.000 2.557 283 F HA 0.809 5.335 4.527 -0.001 0.000 0.316 283 F C -0.610 175.160 175.800 -0.051 0.000 1.141 283 F CA -0.419 57.588 58.000 0.011 0.000 0.922 283 F CB 2.024 41.071 39.000 0.077 0.000 1.194 283 F HN 0.138 nan 8.300 nan 0.000 0.443 284 S N 4.786 119.960 115.700 -0.876 0.000 2.566 284 S HA 0.589 5.059 4.470 -0.001 0.000 0.273 284 S C -1.266 172.864 174.600 -0.784 0.000 1.157 284 S CA -0.677 57.042 58.200 -0.802 0.000 0.938 284 S CB 0.702 63.642 63.200 -0.434 0.000 1.087 284 S HN 0.458 nan 8.310 nan 0.000 0.474 285 F N 1.395 120.991 119.950 -0.589 0.000 2.484 285 F HA 0.353 4.880 4.527 -0.001 0.000 0.360 285 F C 1.336 177.002 175.800 -0.223 0.000 1.101 285 F CA -0.117 57.681 58.000 -0.337 0.000 1.251 285 F CB 0.796 39.671 39.000 -0.208 0.000 1.132 285 F HN 0.821 nan 8.300 nan 0.000 0.570 286 C N 0.730 120.036 119.300 0.010 0.000 3.123 286 C HA 0.263 4.723 4.460 -0.001 0.000 0.399 286 C C -0.088 174.931 174.990 0.049 0.000 1.320 286 C CA 0.126 59.139 59.018 -0.007 0.000 1.949 286 C CB -0.102 27.602 27.740 -0.061 0.000 2.692 286 C HN 0.794 nan 8.230 nan 0.000 0.623 287 D N -0.910 119.559 120.400 0.115 0.000 2.622 287 D HA 0.180 4.819 4.640 -0.001 0.000 0.255 287 D C 0.649 177.066 176.300 0.196 0.000 1.246 287 D CA -0.475 53.588 54.000 0.105 0.000 0.795 287 D CB 0.992 41.824 40.800 0.052 0.000 1.369 287 D HN 0.170 nan 8.370 nan 0.000 0.425 288 R N 0.682 121.250 120.500 0.113 0.000 2.154 288 R HA -0.164 4.176 4.340 -0.001 0.000 0.248 288 R C 0.375 176.791 176.300 0.194 0.000 1.155 288 R CA 2.141 58.301 56.100 0.101 0.000 0.979 288 R CB -0.241 30.083 30.300 0.041 0.000 0.869 288 R HN 0.314 nan 8.270 nan 0.000 0.452 289 D N -0.589 119.909 120.400 0.164 0.000 2.563 289 D HA 0.142 4.782 4.640 -0.001 0.000 0.237 289 D C 0.032 176.388 176.300 0.092 0.000 1.282 289 D CA -0.325 53.762 54.000 0.144 0.000 0.816 289 D CB 0.080 40.928 40.800 0.079 0.000 1.066 289 D HN 0.207 nan 8.370 nan 0.000 0.501 290 L N 1.187 122.463 121.223 0.088 0.000 2.346 290 L HA 0.651 4.990 4.340 -0.001 0.000 0.274 290 L C -0.932 175.865 176.870 -0.121 0.000 1.007 290 L CA -1.052 53.783 54.840 -0.008 0.000 0.818 290 L CB 2.158 44.215 42.059 -0.003 0.000 1.284 290 L HN 0.020 nan 8.230 nan 0.000 0.424 291 V N -0.125 119.671 119.914 -0.197 0.000 3.048 291 V HA 0.620 4.739 4.120 -0.001 0.000 0.303 291 V C -0.393 175.568 176.094 -0.221 0.000 1.214 291 V CA -0.504 61.570 62.300 -0.376 0.000 0.984 291 V CB 1.747 33.233 31.823 -0.563 0.000 1.054 291 V HN 0.823 nan 8.190 nan 0.000 0.430 292 T N 0.743 115.149 114.554 -0.246 0.000 2.934 292 T HA 0.852 5.202 4.350 -0.001 0.000 0.283 292 T C -0.545 174.128 174.700 -0.045 0.000 1.005 292 T CA -0.702 61.325 62.100 -0.122 0.000 1.041 292 T CB 1.739 70.534 68.868 -0.121 0.000 1.042 292 T HN 1.537 nan 8.240 nan 0.000 0.505 293 V N 1.901 121.848 119.914 0.055 0.000 2.924 293 V HA 0.457 4.577 4.120 -0.001 0.000 0.300 293 V C -1.675 174.551 176.094 0.220 0.000 1.227 293 V CA -1.046 61.352 62.300 0.163 0.000 0.954 293 V CB 2.169 34.101 31.823 0.181 0.000 1.055 293 V HN 0.945 nan 8.190 nan 0.000 0.429 294 F N 9.059 129.044 119.950 0.059 0.000 2.406 294 F HA 0.524 5.051 4.527 -0.001 0.000 0.358 294 F C -1.636 174.198 175.800 0.057 0.000 1.161 294 F CA -2.616 55.418 58.000 0.056 0.000 1.185 294 F CB 1.114 40.157 39.000 0.071 0.000 1.421 294 F HN 0.367 nan 8.300 nan 0.000 0.576 295 P HA -0.336 nan 4.420 nan 0.000 0.216 295 P C 1.538 178.634 177.300 -0.341 0.000 1.151 295 P CA 2.416 65.421 63.100 -0.158 0.000 0.953 295 P CB -0.022 31.620 31.700 -0.097 0.000 0.789 296 E N -0.689 119.140 120.200 -0.620 0.000 2.301 296 E HA -0.212 4.138 4.350 -0.001 0.000 0.202 296 E C 1.247 177.587 176.600 -0.433 0.000 1.017 296 E CA 1.501 57.556 56.400 -0.574 0.000 0.831 296 E CB -0.234 29.035 29.700 -0.719 0.000 0.742 296 E HN 0.094 nan 8.360 nan 0.000 0.491 297 V N -0.466 119.187 119.914 -0.434 0.000 3.212 297 V HA -0.047 4.072 4.120 -0.001 0.000 0.244 297 V C 2.082 178.111 176.094 -0.109 0.000 1.151 297 V CA 0.535 62.751 62.300 -0.139 0.000 1.119 297 V CB 0.878 32.730 31.823 0.047 0.000 0.838 297 V HN 0.131 nan 8.190 nan 0.000 0.470 298 V N 1.723 121.581 119.914 -0.094 0.000 2.515 298 V HA -0.175 3.944 4.120 -0.001 0.000 0.250 298 V C 2.160 178.198 176.094 -0.093 0.000 1.058 298 V CA 2.091 64.329 62.300 -0.103 0.000 1.064 298 V CB -0.657 31.167 31.823 0.001 0.000 0.675 298 V HN 0.772 nan 8.190 nan 0.000 0.461 299 K N 0.470 120.823 120.400 -0.078 0.000 2.546 299 K HA 0.057 4.377 4.320 -0.001 0.000 0.198 299 K C 0.932 177.492 176.600 -0.066 0.000 1.028 299 K CA 0.730 56.983 56.287 -0.057 0.000 1.150 299 K CB -0.127 32.341 32.500 -0.053 0.000 0.876 299 K HN 0.345 nan 8.250 nan 0.000 0.508 300 E N 0.580 120.729 120.200 -0.085 0.000 2.583 300 E HA 0.189 4.538 4.350 -0.001 0.000 0.213 300 E C -0.231 176.316 176.600 -0.087 0.000 0.989 300 E CA -0.154 56.201 56.400 -0.075 0.000 0.991 300 E CB 0.401 30.057 29.700 -0.073 0.000 1.040 300 E HN 0.366 nan 8.360 nan 0.000 0.481 301 I N 2.039 122.533 120.570 -0.127 0.000 2.371 301 I HA 0.071 4.240 4.170 -0.001 0.000 0.290 301 I C 0.043 176.103 176.117 -0.096 0.000 1.028 301 I CA -0.520 60.676 61.300 -0.173 0.000 1.345 301 I CB 1.321 39.056 38.000 -0.441 0.000 1.407 301 I HN -0.297 nan 8.210 nan 0.000 0.501 302 V N 9.169 129.046 119.914 -0.062 0.000 2.348 302 V HA 0.250 4.370 4.120 -0.001 0.000 0.270 302 V C -2.165 173.826 176.094 -0.172 0.000 1.037 302 V CA -1.669 60.550 62.300 -0.135 0.000 0.872 302 V CB 0.829 32.599 31.823 -0.088 0.000 1.002 302 V HN 0.573 nan 8.190 nan 0.000 0.464 303 P HA 0.526 nan 4.420 nan 0.000 0.278 303 P C -1.010 176.051 177.300 -0.399 0.000 1.238 303 P CA -0.135 62.910 63.100 -0.092 0.000 0.794 303 P CB 0.558 32.250 31.700 -0.013 0.000 0.955 304 F N -0.586 119.395 119.950 0.052 0.000 2.645 304 F HA 0.458 4.985 4.527 -0.001 0.000 0.310 304 F C -0.102 175.717 175.800 0.031 0.000 1.102 304 F CA -0.524 57.494 58.000 0.030 0.000 0.952 304 F CB 1.847 40.859 39.000 0.020 0.000 1.326 304 F HN 0.018 nan 8.300 nan 0.000 0.456 305 S N 2.279 118.115 115.700 0.226 0.000 2.605 305 S HA 0.640 5.109 4.470 -0.001 0.000 0.308 305 S C -1.352 173.319 174.600 0.119 0.000 1.113 305 S CA -0.470 57.813 58.200 0.138 0.000 1.049 305 S CB 1.210 64.459 63.200 0.081 0.000 1.001 305 S HN 0.307 nan 8.310 nan 0.000 0.480 306 L N 4.074 125.375 121.223 0.129 0.000 2.257 306 L HA 0.532 4.872 4.340 -0.001 0.000 0.290 306 L C 0.313 177.322 176.870 0.231 0.000 1.044 306 L CA 0.241 55.169 54.840 0.148 0.000 0.810 306 L CB 0.512 42.651 42.059 0.134 0.000 1.193 306 L HN 0.529 nan 8.230 nan 0.000 0.425 307 R N 4.617 125.154 120.500 0.061 0.000 2.740 307 R HA 0.573 4.912 4.340 -0.001 0.000 0.282 307 R C -2.504 173.569 176.300 -0.377 0.000 0.969 307 R CA -1.790 54.188 56.100 -0.203 0.000 0.918 307 R CB 1.825 32.033 30.300 -0.154 0.000 1.175 307 R HN 0.343 nan 8.270 nan 0.000 0.464 308 P HA 0.012 nan 4.420 nan 0.000 0.276 308 P C -1.174 175.957 177.300 -0.281 0.000 1.230 308 P CA 0.033 62.779 63.100 -0.589 0.000 0.776 308 P CB 0.924 32.125 31.700 -0.832 0.000 0.888 309 D N 4.213 124.524 120.400 -0.148 0.000 2.471 309 D HA 0.286 4.926 4.640 -0.001 0.000 0.245 309 D C -1.911 174.370 176.300 -0.032 0.000 1.116 309 D CA -2.654 51.298 54.000 -0.080 0.000 0.853 309 D CB 1.302 42.076 40.800 -0.043 0.000 1.123 309 D HN 0.009 nan 8.370 nan 0.000 0.540 310 P HA -0.029 nan 4.420 nan 0.000 0.220 310 P C 0.025 177.338 177.300 0.021 0.000 1.148 310 P CA 0.723 63.819 63.100 -0.007 0.000 0.803 310 P CB 0.238 31.927 31.700 -0.019 0.000 0.782 311 S N -1.677 114.040 115.700 0.027 0.000 2.460 311 S HA 0.477 4.946 4.470 -0.001 0.000 0.211 311 S C 0.110 174.756 174.600 0.077 0.000 1.312 311 S CA -0.437 57.788 58.200 0.042 0.000 1.256 311 S CB -0.141 63.075 63.200 0.026 0.000 1.086 311 S HN -0.186 nan 8.310 nan 0.000 0.507 312 S N 1.766 117.540 115.700 0.122 0.000 2.548 312 S HA 0.491 4.961 4.470 -0.001 0.000 0.276 312 S C -2.124 172.613 174.600 0.228 0.000 1.129 312 S CA -1.225 57.109 58.200 0.222 0.000 0.931 312 S CB 1.741 65.197 63.200 0.426 0.000 1.068 312 S HN 0.039 nan 8.310 nan 0.000 0.480 313 P HA -0.161 nan 4.420 nan 0.000 0.217 313 P C 0.858 178.264 177.300 0.177 0.000 1.151 313 P CA 1.367 64.502 63.100 0.058 0.000 0.849 313 P CB -0.013 31.636 31.700 -0.085 0.000 0.787 314 Y N -3.112 117.201 120.300 0.023 0.000 2.500 314 Y HA 0.477 5.026 4.550 -0.001 0.000 0.270 314 Y C 1.311 177.237 175.900 0.043 0.000 1.134 314 Y CA -0.834 57.284 58.100 0.030 0.000 1.293 314 Y CB -1.425 37.050 38.460 0.025 0.000 1.063 314 Y HN -0.000 nan 8.280 nan 0.000 0.534 315 G N 1.803 110.781 108.800 0.296 0.000 2.291 315 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.271 315 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.271 315 G C -0.295 174.574 174.900 -0.052 0.000 1.099 315 G CA 0.267 45.419 45.100 0.087 0.000 0.919 315 G HN 0.717 nan 8.290 nan 0.000 0.496 316 M N -1.557 117.901 119.600 -0.237 0.000 2.635 316 M HA 0.367 4.846 4.480 -0.001 0.000 0.283 316 M C -1.345 174.735 176.300 -0.367 0.000 1.014 316 M CA -1.021 54.134 55.300 -0.243 0.000 0.850 316 M CB 0.850 33.392 32.600 -0.098 0.000 1.798 316 M HN 0.409 nan 8.290 nan 0.000 0.552 317 N N 2.596 121.196 118.700 -0.165 0.000 2.361 317 N HA 0.641 5.381 4.740 -0.001 0.000 0.302 317 N C -1.742 173.745 175.510 -0.038 0.000 1.074 317 N CA -0.651 52.345 53.050 -0.090 0.000 0.850 317 N CB 3.195 41.672 38.487 -0.016 0.000 1.228 317 N HN 0.959 nan 8.380 nan 0.000 0.491 318 I N 1.701 122.269 120.570 -0.002 0.000 2.337 318 I HA 0.260 4.430 4.170 -0.001 0.000 0.285 318 I C -0.656 175.526 176.117 0.108 0.000 1.041 318 I CA -0.728 60.601 61.300 0.048 0.000 1.199 318 I CB 0.192 38.202 38.000 0.016 0.000 1.370 318 I HN 0.288 nan 8.210 nan 0.000 0.470 319 R N 6.716 127.283 120.500 0.112 0.000 2.312 319 R HA 0.369 4.708 4.340 -0.001 0.000 0.311 319 R C -0.271 176.124 176.300 0.159 0.000 1.004 319 R CA -0.643 55.524 56.100 0.112 0.000 0.902 319 R CB 1.358 31.692 30.300 0.056 0.000 1.073 319 R HN 0.638 nan 8.270 nan 0.000 0.457 320 R N 2.495 123.089 120.500 0.156 0.000 2.389 320 R HA 0.038 4.377 4.340 -0.001 0.000 0.295 320 R C -0.387 175.846 176.300 -0.112 0.000 1.075 320 R CA -0.125 55.965 56.100 -0.016 0.000 1.005 320 R CB 0.674 30.941 30.300 -0.056 0.000 0.987 320 R HN 0.431 nan 8.270 nan 0.000 0.452 321 E N 2.978 123.065 120.200 -0.188 0.000 2.343 321 E HA 0.027 4.377 4.350 -0.001 0.000 0.269 321 E C -0.033 176.480 176.600 -0.145 0.000 1.047 321 E CA -0.194 56.133 56.400 -0.122 0.000 0.874 321 E CB 1.206 30.847 29.700 -0.099 0.000 1.033 321 E HN 0.550 nan 8.360 nan 0.000 0.409 322 E N 1.219 121.364 120.200 -0.093 0.000 2.501 322 E HA 0.086 4.436 4.350 -0.001 0.000 0.200 322 E C -0.107 176.452 176.600 -0.068 0.000 1.016 322 E CA -0.053 56.297 56.400 -0.083 0.000 0.921 322 E CB 0.490 30.156 29.700 -0.057 0.000 1.034 322 E HN 0.230 nan 8.360 nan 0.000 0.468 323 K N 0.523 120.882 120.400 -0.068 0.000 2.185 323 K HA 0.250 4.569 4.320 -0.001 0.000 0.240 323 K C -0.064 176.504 176.600 -0.052 0.000 0.983 323 K CA -0.504 55.751 56.287 -0.054 0.000 0.873 323 K CB 1.058 33.527 32.500 -0.052 0.000 1.118 323 K HN -0.057 nan 8.250 nan 0.000 0.441 324 T N -0.457 114.075 114.554 -0.036 0.000 2.898 324 T HA 0.045 4.395 4.350 -0.001 0.000 0.301 324 T C 1.152 175.854 174.700 0.002 0.000 1.049 324 T CA -0.307 61.788 62.100 -0.009 0.000 1.095 324 T CB 0.287 69.156 68.868 0.002 0.000 0.976 324 T HN 0.509 nan 8.240 nan 0.000 0.539 325 F N 1.879 121.756 119.950 -0.122 0.000 2.087 325 F HA -0.109 4.417 4.527 -0.001 0.000 0.299 325 F C 1.879 177.586 175.800 -0.154 0.000 1.100 325 F CA 1.575 59.483 58.000 -0.153 0.000 1.226 325 F CB -0.498 38.386 39.000 -0.192 0.000 0.983 325 F HN 0.541 nan 8.300 nan 0.000 0.479 326 L N -0.364 120.792 121.223 -0.112 0.000 2.456 326 L HA -0.150 4.190 4.340 -0.001 0.000 0.224 326 L C 2.080 178.861 176.870 -0.149 0.000 1.148 326 L CA 1.177 55.917 54.840 -0.167 0.000 0.825 326 L CB -0.574 41.477 42.059 -0.013 0.000 0.937 326 L HN 0.263 nan 8.230 nan 0.000 0.450 327 E N -0.833 119.292 120.200 -0.124 0.000 2.166 327 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 327 E C 2.178 178.709 176.600 -0.114 0.000 0.967 327 E CA 0.296 56.643 56.400 -0.090 0.000 0.840 327 E CB 0.369 30.035 29.700 -0.056 0.000 0.795 327 E HN 0.189 nan 8.360 nan 0.000 0.470 328 V N 0.599 120.415 119.914 -0.163 0.000 2.548 328 V HA -0.176 3.944 4.120 -0.001 0.000 0.249 328 V C 2.093 178.075 176.094 -0.188 0.000 1.055 328 V CA 0.997 63.203 62.300 -0.156 0.000 1.065 328 V CB -0.131 31.601 31.823 -0.153 0.000 0.681 328 V HN 0.125 nan 8.190 nan 0.000 0.462 329 V N 0.268 119.997 119.914 -0.309 0.000 2.255 329 V HA -0.161 3.959 4.120 -0.001 0.000 0.243 329 V C 2.748 178.811 176.094 -0.051 0.000 1.038 329 V CA 1.801 63.964 62.300 -0.227 0.000 1.008 329 V CB -1.095 30.509 31.823 -0.365 0.000 0.645 329 V HN 0.513 nan 8.190 nan 0.000 0.449 330 A N 0.234 123.024 122.820 -0.050 0.000 1.881 330 A HA -0.350 3.970 4.320 -0.001 0.000 0.219 330 A C 2.312 179.900 177.584 0.007 0.000 1.215 330 A CA 2.404 54.446 52.037 0.008 0.000 0.648 330 A CB -0.802 18.192 19.000 -0.010 0.000 0.832 330 A HN 0.614 nan 8.150 nan 0.000 0.455 331 E N 0.600 120.789 120.200 -0.019 0.000 2.265 331 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 331 E C 1.824 178.420 176.600 -0.007 0.000 0.996 331 E CA 1.571 57.962 56.400 -0.014 0.000 0.832 331 E CB -0.235 29.449 29.700 -0.026 0.000 0.756 331 E HN 0.681 nan 8.360 nan 0.000 0.491 332 S N -0.251 115.446 115.700 -0.006 0.000 2.603 332 S HA 0.053 4.522 4.470 -0.001 0.000 0.220 332 S C 1.335 175.948 174.600 0.022 0.000 0.967 332 S CA -0.109 58.094 58.200 0.005 0.000 0.920 332 S CB -0.125 63.078 63.200 0.005 0.000 0.773 332 S HN 0.297 nan 8.310 nan 0.000 0.529 333 L N 0.735 121.975 121.223 0.028 0.000 3.288 333 L HA 0.507 4.846 4.340 -0.001 0.000 0.293 333 L C 1.242 178.127 176.870 0.024 0.000 1.294 333 L CA -0.159 54.700 54.840 0.032 0.000 1.006 333 L CB 0.039 42.128 42.059 0.050 0.000 1.407 333 L HN 0.333 nan 8.230 nan 0.000 0.592 334 G N 1.069 109.878 108.800 0.015 0.000 2.296 334 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.282 334 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.282 334 G C -0.005 174.904 174.900 0.014 0.000 1.014 334 G CA 0.359 45.465 45.100 0.010 0.000 0.812 334 G HN 0.316 nan 8.290 nan 0.000 0.508 335 L N -0.721 120.514 121.223 0.020 0.000 2.282 335 L HA 0.465 4.805 4.340 -0.001 0.000 0.288 335 L C 1.554 178.432 176.870 0.014 0.000 1.033 335 L CA -0.634 54.220 54.840 0.024 0.000 0.807 335 L CB 1.492 43.578 42.059 0.046 0.000 1.209 335 L HN 0.146 nan 8.230 nan 0.000 0.423 336 K N 3.940 124.346 120.400 0.011 0.000 2.015 336 K HA -0.154 4.165 4.320 -0.001 0.000 0.216 336 K C -0.178 176.424 176.600 0.003 0.000 1.052 336 K CA 1.863 58.153 56.287 0.005 0.000 0.937 336 K CB 0.134 32.638 32.500 0.005 0.000 0.719 336 K HN 0.630 nan 8.250 nan 0.000 0.446 337 K N -1.096 119.310 120.400 0.009 0.000 2.557 337 K HA 0.286 4.606 4.320 -0.001 0.000 0.261 337 K C -1.176 175.434 176.600 0.016 0.000 0.932 337 K CA -0.789 55.502 56.287 0.007 0.000 0.829 337 K CB 1.025 33.526 32.500 0.002 0.000 1.358 337 K HN -0.003 nan 8.250 nan 0.000 0.430 338 L N 2.604 123.836 121.223 0.015 0.000 2.417 338 L HA 0.365 4.704 4.340 -0.001 0.000 0.268 338 L C 0.295 177.170 176.870 0.009 0.000 1.158 338 L CA -0.579 54.274 54.840 0.022 0.000 0.819 338 L CB 0.764 42.831 42.059 0.013 0.000 1.112 338 L HN 0.555 nan 8.230 nan 0.000 0.458 339 R N 1.566 122.069 120.500 0.005 0.000 2.486 339 R HA 0.609 4.949 4.340 -0.001 0.000 0.286 339 R C -0.956 175.333 176.300 -0.019 0.000 0.999 339 R CA -0.609 55.488 56.100 -0.005 0.000 0.993 339 R CB 1.840 32.137 30.300 -0.005 0.000 1.084 339 R HN 0.473 nan 8.270 nan 0.000 0.487 340 V N -1.136 118.768 119.914 -0.016 0.000 2.962 340 V HA 0.669 4.788 4.120 -0.001 0.000 0.313 340 V C -0.744 175.336 176.094 -0.023 0.000 1.099 340 V CA -0.868 61.421 62.300 -0.018 0.000 0.971 340 V CB 2.296 34.124 31.823 0.009 0.000 1.028 340 V HN 0.405 nan 8.190 nan 0.000 0.430 341 V N 2.634 122.528 119.914 -0.033 0.000 2.443 341 V HA 0.462 4.581 4.120 -0.001 0.000 0.293 341 V C -0.060 176.030 176.094 -0.006 0.000 1.021 341 V CA -0.307 61.967 62.300 -0.043 0.000 0.848 341 V CB 1.452 33.226 31.823 -0.082 0.000 0.998 341 V HN 1.053 nan 8.190 nan 0.000 0.424 342 E N 2.405 122.624 120.200 0.031 0.000 2.289 342 E HA 0.418 4.768 4.350 -0.001 0.000 0.278 342 E C -0.196 176.466 176.600 0.103 0.000 1.032 342 E CA -0.058 56.392 56.400 0.083 0.000 0.854 342 E CB 1.514 31.275 29.700 0.101 0.000 1.046 342 E HN 0.617 nan 8.360 nan 0.000 0.409 343 T N 0.908 115.533 114.554 0.119 0.000 2.937 343 T HA 0.556 4.905 4.350 -0.001 0.000 0.283 343 T C -0.183 174.591 174.700 0.123 0.000 1.012 343 T CA 0.229 62.360 62.100 0.052 0.000 0.997 343 T CB 1.261 70.116 68.868 -0.022 0.000 1.136 343 T HN 0.721 nan 8.240 nan 0.000 0.551 344 G N 1.069 109.756 108.800 -0.188 0.000 2.540 344 G HA2 0.039 3.999 3.960 -0.001 0.000 0.260 344 G HA3 0.039 3.999 3.960 -0.001 0.000 0.260 344 G C 0.407 175.367 174.900 0.101 0.000 0.993 344 G CA -0.249 44.778 45.100 -0.122 0.000 1.327 344 G HN 0.989 nan 8.290 nan 0.000 0.485 353 E N 1.668 121.731 120.200 -0.228 0.000 2.307 353 E HA 0.053 4.403 4.350 -0.001 0.000 0.195 353 E C 0.143 176.716 176.600 -0.044 0.000 0.975 353 E CA 0.905 57.252 56.400 -0.088 0.000 0.878 353 E CB 0.518 30.192 29.700 -0.042 0.000 0.845 353 E HN 0.476 nan 8.360 nan 0.000 0.488 354 Q N -1.670 118.102 119.800 -0.047 0.000 2.738 354 Q HA 0.132 4.472 4.340 -0.001 0.000 0.301 354 Q C -1.493 174.545 176.000 0.062 0.000 0.901 354 Q CA -1.052 54.772 55.803 0.036 0.000 0.756 354 Q CB 0.216 28.987 28.738 0.054 0.000 1.463 354 Q HN 0.076 nan 8.270 nan 0.000 0.432 355 W N 2.207 123.490 121.300 -0.030 0.000 2.193 355 W HA 0.320 4.980 4.660 -0.001 0.000 0.338 355 W C -0.668 175.848 176.519 -0.006 0.000 1.310 355 W CA 0.981 58.316 57.345 -0.017 0.000 1.243 355 W CB 0.829 30.282 29.460 -0.011 0.000 1.165 355 W HN 0.603 nan 8.180 nan 0.000 0.566 356 D N 4.173 124.021 120.400 -0.920 0.000 2.757 356 D HA 0.092 4.731 4.640 -0.001 0.000 0.249 356 D C -1.129 174.493 176.300 -1.130 0.000 1.168 356 D CA -0.329 53.228 54.000 -0.738 0.000 0.870 356 D CB 1.399 42.034 40.800 -0.275 0.000 1.411 356 D HN 0.449 nan 8.370 nan 0.000 0.525 357 D N 2.077 121.958 120.400 -0.865 0.000 3.010 357 D HA 0.196 4.836 4.640 -0.001 0.000 0.347 357 D C 1.317 177.443 176.300 -0.289 0.000 1.340 357 D CA -0.567 53.014 54.000 -0.699 0.000 0.858 357 D CB 0.284 40.696 40.800 -0.646 0.000 1.111 357 D HN 0.466 nan 8.370 nan 0.000 0.482 358 G N 0.435 109.097 108.800 -0.230 0.000 2.916 358 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.205 358 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.205 358 G C 0.515 175.343 174.900 -0.120 0.000 1.163 358 G CA -0.223 44.799 45.100 -0.130 0.000 0.821 358 G HN 0.261 nan 8.290 nan 0.000 0.515 359 N N -0.131 118.495 118.700 -0.124 0.000 2.381 359 N HA 0.241 4.981 4.740 -0.001 0.000 0.254 359 N C 0.891 176.330 175.510 -0.119 0.000 1.264 359 N CA -0.152 52.831 53.050 -0.112 0.000 0.942 359 N CB 0.246 38.688 38.487 -0.075 0.000 1.190 359 N HN 0.146 nan 8.380 nan 0.000 0.495 360 N N -1.142 117.476 118.700 -0.138 0.000 3.049 360 N HA -0.162 4.577 4.740 -0.001 0.000 0.243 360 N C -0.674 174.769 175.510 -0.112 0.000 1.053 360 N CA 0.110 53.097 53.050 -0.106 0.000 0.869 360 N CB -0.938 37.509 38.487 -0.066 0.000 1.114 360 N HN 0.271 nan 8.380 nan 0.000 0.547 361 V N -1.606 118.224 119.914 -0.140 0.000 3.385 361 V HA 0.701 4.821 4.120 -0.001 0.000 0.301 361 V C 0.858 176.941 176.094 -0.018 0.000 1.082 361 V CA -0.280 61.953 62.300 -0.111 0.000 1.085 361 V CB 1.737 33.500 31.823 -0.101 0.000 1.152 361 V HN -0.006 nan 8.190 nan 0.000 0.465 362 V N 0.770 120.708 119.914 0.040 0.000 2.623 362 V HA 0.470 4.590 4.120 -0.001 0.000 0.304 362 V C -0.198 175.950 176.094 0.090 0.000 1.054 362 V CA -0.476 61.910 62.300 0.142 0.000 0.882 362 V CB 1.270 33.215 31.823 0.202 0.000 1.002 362 V HN 1.255 nan 8.190 nan 0.000 0.424 363 C N 6.762 126.113 119.300 0.085 0.000 2.585 363 C HA 0.336 4.796 4.460 -0.001 0.000 0.406 363 C C 1.756 176.768 174.990 0.035 0.000 1.312 363 C CA -0.348 58.699 59.018 0.048 0.000 1.924 363 C CB 0.030 27.795 27.740 0.043 0.000 2.578 363 C HN 0.910 nan 8.230 nan 0.000 0.580 364 L N 1.721 122.953 121.223 0.015 0.000 2.357 364 L HA 0.213 4.552 4.340 -0.001 0.000 0.211 364 L C 0.978 177.842 176.870 -0.010 0.000 1.075 364 L CA 0.796 55.632 54.840 -0.006 0.000 0.830 364 L CB -0.228 41.820 42.059 -0.019 0.000 0.996 364 L HN 0.865 nan 8.230 nan 0.000 0.467 365 E N -0.566 119.632 120.200 -0.004 0.000 2.388 365 E HA 0.267 4.616 4.350 -0.001 0.000 0.281 365 E C -2.840 173.760 176.600 0.000 0.000 1.046 365 E CA -1.918 54.479 56.400 -0.005 0.000 0.825 365 E CB 1.530 31.224 29.700 -0.011 0.000 1.243 365 E HN -0.284 nan 8.360 nan 0.000 0.438 366 P HA 0.035 nan 4.420 nan 0.000 0.255 366 P C 0.571 177.874 177.300 0.005 0.000 1.161 366 P CA 2.365 65.469 63.100 0.006 0.000 0.768 366 P CB 0.180 31.882 31.700 0.004 0.000 0.746 367 G N 1.707 110.512 108.800 0.008 0.000 2.176 367 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.232 367 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.232 367 G C -0.164 174.734 174.900 -0.003 0.000 0.986 367 G CA -0.176 44.925 45.100 0.002 0.000 0.643 367 G HN 0.521 nan 8.290 nan 0.000 0.522 368 V N 1.137 121.051 119.914 -0.001 0.000 2.488 368 V HA 0.690 4.810 4.120 -0.001 0.000 0.293 368 V C 0.458 176.554 176.094 0.002 0.000 1.027 368 V CA -0.308 61.990 62.300 -0.003 0.000 0.862 368 V CB 1.444 33.262 31.823 -0.007 0.000 1.008 368 V HN 1.184 nan 8.190 nan 0.000 0.428 369 V N 3.183 123.096 119.914 -0.000 0.000 3.166 369 V HA 0.941 5.061 4.120 -0.001 0.000 0.317 369 V C -0.664 175.437 176.094 0.011 0.000 1.136 369 V CA -0.861 61.442 62.300 0.005 0.000 1.035 369 V CB 2.417 34.231 31.823 -0.014 0.000 1.110 369 V HN 0.459 nan 8.190 nan 0.000 0.450 370 V N 0.770 120.695 119.914 0.019 0.000 2.623 370 V HA 0.917 5.037 4.120 -0.001 0.000 0.304 370 V C 0.459 176.521 176.094 -0.054 0.000 1.054 370 V CA 0.610 62.926 62.300 0.026 0.000 0.882 370 V CB 1.210 33.113 31.823 0.132 0.000 1.002 370 V HN 1.499 nan 8.190 nan 0.000 0.424 371 G N 2.452 111.202 108.800 -0.083 0.000 2.921 371 G HA2 0.613 4.573 3.960 -0.001 0.000 0.291 371 G HA3 0.613 4.573 3.960 -0.001 0.000 0.291 371 G C -1.712 173.126 174.900 -0.103 0.000 1.370 371 G CA -0.670 44.325 45.100 -0.174 0.000 0.847 371 G HN 0.439 nan 8.290 nan 0.000 0.532 372 Y N 0.666 120.931 120.300 -0.058 0.000 2.301 372 Y HA 0.174 4.724 4.550 -0.001 0.000 0.325 372 Y C 1.726 177.606 175.900 -0.034 0.000 1.203 372 Y CA -0.514 57.555 58.100 -0.050 0.000 1.255 372 Y CB 1.714 40.145 38.460 -0.048 0.000 1.232 372 Y HN 0.719 nan 8.280 nan 0.000 0.501 373 D N 1.476 121.974 120.400 0.163 0.000 2.117 373 D HA -0.259 4.381 4.640 -0.001 0.000 0.197 373 D C 1.712 178.046 176.300 0.056 0.000 0.987 373 D CA 1.583 55.629 54.000 0.077 0.000 0.829 373 D CB -0.385 40.447 40.800 0.052 0.000 0.961 373 D HN 0.685 nan 8.370 nan 0.000 0.460 374 R N 0.525 121.052 120.500 0.045 0.000 2.127 374 R HA -0.073 4.267 4.340 -0.001 0.000 0.238 374 R C 0.310 176.628 176.300 0.030 0.000 1.134 374 R CA 1.074 57.190 56.100 0.027 0.000 0.975 374 R CB -0.827 29.474 30.300 0.002 0.000 0.865 374 R HN 0.016 nan 8.270 nan 0.000 0.447 375 N N 2.201 120.924 118.700 0.038 0.000 3.178 375 N HA -0.028 4.712 4.740 -0.001 0.000 0.300 375 N C 0.431 175.956 175.510 0.025 0.000 1.242 375 N CA 0.747 53.803 53.050 0.010 0.000 1.192 375 N CB 1.201 39.679 38.487 -0.015 0.000 1.463 375 N HN 0.429 nan 8.380 nan 0.000 0.539 376 T N -2.585 111.996 114.554 0.044 0.000 2.915 376 T HA -0.179 4.171 4.350 -0.001 0.000 0.269 376 T C 1.676 176.421 174.700 0.075 0.000 1.071 376 T CA 0.737 62.868 62.100 0.051 0.000 1.132 376 T CB -0.243 68.659 68.868 0.056 0.000 0.878 376 T HN 0.318 nan 8.240 nan 0.000 0.479 377 Y N 2.543 122.819 120.300 -0.040 0.000 2.084 377 Y HA -0.031 4.518 4.550 -0.001 0.000 0.279 377 Y C 2.793 178.666 175.900 -0.045 0.000 1.119 377 Y CA 1.782 59.858 58.100 -0.041 0.000 1.101 377 Y CB -0.947 37.480 38.460 -0.055 0.000 0.989 377 Y HN 0.195 nan 8.280 nan 0.000 0.484 378 T N 1.429 115.937 114.554 -0.076 0.000 2.624 378 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 378 T C 1.644 176.249 174.700 -0.157 0.000 1.041 378 T CA 1.878 63.888 62.100 -0.150 0.000 1.159 378 T CB -0.474 68.348 68.868 -0.077 0.000 0.863 378 T HN 0.373 nan 8.240 nan 0.000 0.434 379 N N 0.680 119.325 118.700 -0.092 0.000 2.069 379 N HA -0.075 4.665 4.740 -0.001 0.000 0.191 379 N C 2.095 177.552 175.510 -0.089 0.000 1.031 379 N CA 1.407 54.413 53.050 -0.073 0.000 0.852 379 N CB -1.013 37.454 38.487 -0.034 0.000 1.018 379 N HN 0.349 nan 8.380 nan 0.000 0.423 380 T N 2.035 116.530 114.554 -0.098 0.000 2.849 380 T HA 0.001 4.351 4.350 -0.001 0.000 0.270 380 T C 1.881 176.494 174.700 -0.146 0.000 1.066 380 T CA 0.586 62.626 62.100 -0.100 0.000 1.130 380 T CB -0.023 68.795 68.868 -0.084 0.000 0.864 380 T HN 0.160 nan 8.240 nan 0.000 0.481 381 L N 0.012 121.099 121.223 -0.228 0.000 2.209 381 L HA 0.133 4.473 4.340 -0.001 0.000 0.207 381 L C 2.373 179.161 176.870 -0.138 0.000 1.094 381 L CA 0.853 55.562 54.840 -0.219 0.000 0.790 381 L CB -0.642 41.220 42.059 -0.327 0.000 0.932 381 L HN 0.296 nan 8.230 nan 0.000 0.447 382 L N -0.272 120.878 121.223 -0.122 0.000 2.083 382 L HA -0.190 4.150 4.340 -0.001 0.000 0.209 382 L C 2.837 179.668 176.870 -0.065 0.000 1.083 382 L CA 1.266 56.055 54.840 -0.086 0.000 0.752 382 L CB -0.368 41.645 42.059 -0.077 0.000 0.899 382 L HN 0.230 nan 8.230 nan 0.000 0.433 383 R N -0.197 120.264 120.500 -0.065 0.000 2.066 383 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 383 R C 2.240 178.513 176.300 -0.046 0.000 1.131 383 R CA 0.886 56.958 56.100 -0.047 0.000 0.955 383 R CB -0.114 30.162 30.300 -0.041 0.000 0.851 383 R HN 0.106 nan 8.270 nan 0.000 0.432 384 K N 0.388 120.754 120.400 -0.058 0.000 2.281 384 K HA -0.060 4.259 4.320 -0.001 0.000 0.203 384 K C 1.301 177.876 176.600 -0.042 0.000 1.046 384 K CA 1.090 57.347 56.287 -0.049 0.000 0.938 384 K CB -0.030 32.435 32.500 -0.059 0.000 0.737 384 K HN 0.161 nan 8.250 nan 0.000 0.458 385 A N 0.294 123.085 122.820 -0.048 0.000 2.476 385 A HA 0.386 4.706 4.320 -0.001 0.000 0.263 385 A C 1.083 178.651 177.584 -0.027 0.000 1.342 385 A CA 0.500 52.515 52.037 -0.037 0.000 0.926 385 A CB -0.440 18.533 19.000 -0.044 0.000 1.019 385 A HN 0.319 nan 8.150 nan 0.000 0.515 386 G N -1.283 107.502 108.800 -0.025 0.000 2.153 386 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.252 386 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.252 386 G C 0.175 175.065 174.900 -0.017 0.000 0.994 386 G CA 0.391 45.480 45.100 -0.018 0.000 0.698 386 G HN 0.778 nan 8.290 nan 0.000 0.521 387 V N 0.187 120.088 119.914 -0.022 0.000 2.612 387 V HA 0.567 4.686 4.120 -0.001 0.000 0.301 387 V C 0.527 176.609 176.094 -0.020 0.000 1.046 387 V CA -0.499 61.789 62.300 -0.020 0.000 0.946 387 V CB 1.936 33.744 31.823 -0.025 0.000 1.003 387 V HN 0.426 nan 8.190 nan 0.000 0.459 388 E N 3.177 123.368 120.200 -0.016 0.000 2.146 388 E HA 0.468 4.818 4.350 -0.001 0.000 0.282 388 E C -1.581 175.011 176.600 -0.014 0.000 0.989 388 E CA -0.398 55.993 56.400 -0.014 0.000 0.799 388 E CB 1.676 31.369 29.700 -0.012 0.000 1.088 388 E HN 0.427 nan 8.360 nan 0.000 0.397 389 V N 6.999 126.904 119.914 -0.015 0.000 2.357 389 V HA 0.319 4.438 4.120 -0.001 0.000 0.284 389 V C 0.132 176.223 176.094 -0.005 0.000 1.018 389 V CA -0.539 61.753 62.300 -0.014 0.000 0.841 389 V CB 1.164 32.974 31.823 -0.023 0.000 0.991 389 V HN 0.705 nan 8.190 nan 0.000 0.437 390 I N 4.827 125.399 120.570 0.003 0.000 2.440 390 I HA 0.511 4.680 4.170 -0.001 0.000 0.294 390 I C 0.521 176.651 176.117 0.022 0.000 0.995 390 I CA -0.065 61.242 61.300 0.013 0.000 1.306 390 I CB 2.050 40.062 38.000 0.019 0.000 1.407 390 I HN 0.698 nan 8.210 nan 0.000 0.501 391 T N 4.435 119.007 114.554 0.031 0.000 2.887 391 T HA 0.791 5.141 4.350 -0.001 0.000 0.288 391 T C -0.476 174.263 174.700 0.065 0.000 1.021 391 T CA -0.742 61.385 62.100 0.046 0.000 1.000 391 T CB 1.895 70.792 68.868 0.048 0.000 1.034 391 T HN 0.501 nan 8.240 nan 0.000 0.467 392 I N -1.192 119.436 120.570 0.096 0.000 3.067 392 I HA 0.803 4.972 4.170 -0.001 0.000 0.312 392 I C -0.118 176.090 176.117 0.151 0.000 1.073 392 I CA -1.205 60.159 61.300 0.107 0.000 1.016 392 I CB 2.115 40.154 38.000 0.064 0.000 1.227 392 I HN 0.634 nan 8.210 nan 0.000 0.456 393 S N 1.041 116.790 115.700 0.082 0.000 2.499 393 S HA 0.618 5.088 4.470 -0.001 0.000 0.279 393 S C 0.723 175.244 174.600 -0.131 0.000 1.219 393 S CA -0.030 58.170 58.200 -0.000 0.000 1.062 393 S CB 1.326 64.521 63.200 -0.009 0.000 0.978 393 S HN 0.804 nan 8.310 nan 0.000 0.489 394 A N 4.008 126.591 122.820 -0.394 0.000 2.132 394 A HA 0.152 4.471 4.320 -0.001 0.000 0.213 394 A C 2.163 179.544 177.584 -0.339 0.000 1.154 394 A CA 0.850 52.406 52.037 -0.803 0.000 0.753 394 A CB -0.737 17.535 19.000 -1.212 0.000 0.826 394 A HN 0.786 nan 8.150 nan 0.000 0.469 395 S N 0.152 115.756 115.700 -0.161 0.000 2.399 395 S HA -0.228 4.241 4.470 -0.001 0.000 0.235 395 S C 1.770 176.379 174.600 0.015 0.000 1.063 395 S CA 2.007 60.182 58.200 -0.041 0.000 1.070 395 S CB -0.135 63.074 63.200 0.015 0.000 0.904 395 S HN 0.720 nan 8.310 nan 0.000 0.456 396 E N -0.348 119.862 120.200 0.016 0.000 2.280 396 E HA 0.194 4.543 4.350 -0.001 0.000 0.197 396 E C 2.006 178.676 176.600 0.115 0.000 0.913 396 E CA -0.032 56.422 56.400 0.089 0.000 0.995 396 E CB -0.802 28.947 29.700 0.080 0.000 0.991 396 E HN 0.253 nan 8.360 nan 0.000 0.484 397 L N 1.487 122.761 121.223 0.085 0.000 2.197 397 L HA -0.107 4.233 4.340 -0.001 0.000 0.215 397 L C 2.224 179.210 176.870 0.193 0.000 1.095 397 L CA 2.062 56.996 54.840 0.156 0.000 0.764 397 L CB -1.665 40.498 42.059 0.173 0.000 0.897 397 L HN 0.264 nan 8.230 nan 0.000 0.436 398 G N -1.505 107.312 108.800 0.029 0.000 2.623 398 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.214 398 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.214 398 G C 1.676 176.586 174.900 0.016 0.000 1.138 398 G CA -0.132 44.964 45.100 -0.006 0.000 0.794 398 G HN 0.312 nan 8.290 nan 0.000 0.535 399 R N 0.332 120.865 120.500 0.056 0.000 2.346 399 R HA 0.068 4.408 4.340 -0.001 0.000 0.199 399 R C 2.094 178.354 176.300 -0.066 0.000 1.015 399 R CA 0.474 56.617 56.100 0.072 0.000 1.058 399 R CB 0.119 30.529 30.300 0.184 0.000 0.921 399 R HN 0.281 nan 8.270 nan 0.000 0.475 400 G N -0.259 108.406 108.800 -0.226 0.000 3.126 400 G HA2 -0.004 3.955 3.960 -0.001 0.000 0.224 400 G HA3 -0.004 3.955 3.960 -0.001 0.000 0.224 400 G C 0.001 174.622 174.900 -0.466 0.000 1.142 400 G CA -0.506 44.075 45.100 -0.865 0.000 0.759 400 G HN 0.194 nan 8.290 nan 0.000 0.550 401 R N -1.311 119.055 120.500 -0.223 0.000 3.322 401 R HA -0.119 4.220 4.340 -0.001 0.000 0.266 401 R C 0.390 176.525 176.300 -0.275 0.000 1.072 401 R CA 0.462 56.446 56.100 -0.193 0.000 0.715 401 R CB -1.857 28.315 30.300 -0.212 0.000 1.199 401 R HN 0.651 nan 8.270 nan 0.000 0.421 402 G N -1.358 107.385 108.800 -0.096 0.000 2.703 402 G HA2 0.643 4.602 3.960 -0.001 0.000 0.294 402 G HA3 0.643 4.602 3.960 -0.001 0.000 0.294 402 G C -0.331 174.686 174.900 0.194 0.000 1.451 402 G CA -0.101 44.956 45.100 -0.072 0.000 0.869 402 G HN 0.284 nan 8.290 nan 0.000 0.516 403 G N -0.807 108.004 108.800 0.019 0.000 2.938 403 G HA2 0.571 4.530 3.960 -0.001 0.000 0.258 403 G HA3 0.571 4.530 3.960 -0.001 0.000 0.258 403 G C 1.228 175.965 174.900 -0.272 0.000 1.356 403 G CA 0.415 45.337 45.100 -0.295 0.000 1.052 403 G HN 1.322 nan 8.290 nan 0.000 0.550 404 G N -1.368 107.161 108.800 -0.450 0.000 2.476 404 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 404 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 404 G C 1.468 176.385 174.900 0.029 0.000 1.164 404 G CA 1.524 46.454 45.100 -0.284 0.000 0.768 404 G HN 0.653 nan 8.290 nan 0.000 0.560 405 H N 0.921 119.957 119.070 -0.058 0.000 2.319 405 H HA -0.082 4.473 4.556 -0.001 0.000 0.299 405 H C 2.861 178.216 175.328 0.046 0.000 1.092 405 H CA 1.386 57.438 56.048 0.007 0.000 1.302 405 H CB -0.026 29.721 29.762 -0.025 0.000 1.373 405 H HN 0.343 nan 8.280 nan 0.000 0.497 406 A N 0.739 123.615 122.820 0.093 0.000 2.019 406 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 406 A C 2.283 180.036 177.584 0.282 0.000 1.164 406 A CA 1.466 53.564 52.037 0.102 0.000 0.644 406 A CB -0.452 18.569 19.000 0.035 0.000 0.805 406 A HN 0.440 nan 8.150 nan 0.000 0.449 407 M N 0.494 120.246 119.600 0.253 0.000 2.505 407 M HA 0.073 4.552 4.480 -0.001 0.000 0.230 407 M C -0.013 176.451 176.300 0.273 0.000 1.153 407 M CA 0.428 55.895 55.300 0.278 0.000 0.997 407 M CB -0.101 32.635 32.600 0.227 0.000 1.606 407 M HN 0.465 nan 8.290 nan 0.000 0.481 408 T N -2.744 111.908 114.554 0.163 0.000 2.893 408 T HA 0.466 4.816 4.350 -0.001 0.000 0.291 408 T C -0.858 173.855 174.700 0.020 0.000 1.028 408 T CA -0.935 61.227 62.100 0.103 0.000 0.995 408 T CB 2.431 71.354 68.868 0.091 0.000 1.051 408 T HN 0.201 nan 8.240 nan 0.000 0.470 409 C N 4.494 123.818 119.300 0.040 0.000 2.978 409 C HA 0.527 4.986 4.460 -0.001 0.000 0.274 409 C C -2.802 172.206 174.990 0.031 0.000 1.087 409 C CA -1.819 57.238 59.018 0.066 0.000 1.453 409 C CB -0.550 27.275 27.740 0.142 0.000 1.838 409 C HN 0.729 nan 8.230 nan 0.000 0.470 410 P HA 0.160 nan 4.420 nan 0.000 0.265 410 P C 0.546 177.731 177.300 -0.192 0.000 1.193 410 P CA 0.608 63.667 63.100 -0.068 0.000 0.765 410 P CB 0.585 32.265 31.700 -0.033 0.000 0.823 411 I N 1.093 121.436 120.570 -0.379 0.000 4.244 411 I HA 0.096 4.266 4.170 -0.001 0.000 0.318 411 I C 0.164 175.942 176.117 -0.565 0.000 1.282 411 I CA 0.384 61.155 61.300 -0.882 0.000 1.276 411 I CB 0.656 38.198 38.000 -0.764 0.000 1.183 411 I HN 0.005 nan 8.210 nan 0.000 0.431 412 V N 2.525 122.270 119.914 -0.283 0.000 2.577 412 V HA 0.409 4.528 4.120 -0.001 0.000 0.294 412 V C -0.714 175.343 176.094 -0.061 0.000 1.052 412 V CA -0.558 61.658 62.300 -0.139 0.000 0.891 412 V CB 2.462 34.214 31.823 -0.118 0.000 1.017 412 V HN 0.219 nan 8.190 nan 0.000 0.436 413 R N 2.611 123.112 120.500 0.002 0.000 2.574 413 R HA 0.475 4.814 4.340 -0.001 0.000 0.288 413 R C -1.195 175.177 176.300 0.119 0.000 1.004 413 R CA -0.649 55.467 56.100 0.026 0.000 0.895 413 R CB 1.940 32.240 30.300 -0.000 0.000 1.191 413 R HN 0.658 nan 8.270 nan 0.000 0.444 414 D N 4.086 124.539 120.400 0.088 0.000 2.368 414 D HA 0.147 4.787 4.640 -0.001 0.000 0.240 414 D C -2.180 174.189 176.300 0.115 0.000 1.169 414 D CA -1.160 52.899 54.000 0.099 0.000 0.906 414 D CB 0.655 41.477 40.800 0.037 0.000 1.187 414 D HN 0.273 nan 8.370 nan 0.000 0.435 415 P HA 0.071 nan 4.420 nan 0.000 0.269 415 P C 0.667 177.997 177.300 0.049 0.000 1.215 415 P CA 0.016 63.166 63.100 0.084 0.000 0.780 415 P CB 0.878 32.582 31.700 0.006 0.000 0.898 416 I N 0.848 121.444 120.570 0.043 0.000 2.956 416 I HA -0.002 4.167 4.170 -0.001 0.000 0.233 416 I C 0.145 176.268 176.117 0.009 0.000 1.054 416 I CA 0.564 61.872 61.300 0.014 0.000 1.456 416 I CB -0.081 37.914 38.000 -0.009 0.000 1.297 416 I HN 0.270 nan 8.210 nan 0.000 0.448 417 D N 0.000 120.406 120.400 0.010 0.000 6.856 417 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 417 D CA 0.000 54.004 54.000 0.007 0.000 0.868 417 D CB 0.000 40.803 40.800 0.006 0.000 0.688 417 D HN 0.000 nan 8.370 nan 0.000 0.683