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 1uok_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKQWWKESV VYQIYPRSFM DSNGDGIGDL RGIISKLDYL KELGIDVIWL DATA SEQUENCE SPVYESPNDD NGYDISDYCK IMNEFGTMED WDELLHEMHE RNMKLMMDLV DATA SEQUENCE VNHTSDEHNW FIESRKSKDN KYRDYYIWRP GKEGKEPNNW GAAFSGSAWQ DATA SEQUENCE YDEMTDEYYL HLFSKKQPDL NWDNEKVRQD VYEMMKFWLE KGIDGFRMDV DATA SEQUENCE INFISKEEGL PTVETEEEGY VSGHKHFMNG PNIHKYLHEM NEEVLSHYDI DATA SEQUENCE MTVGEMPGVT TEEAKLYTGE ERKELQMVFQ FEHMDLDSGE GGKWDVKPCS DATA SEQUENCE LLTLKENLTK WQKALEHTGW NSLYWNNHDQ PRVVSRFGND GMYRIESAKM DATA SEQUENCE LATVLHMMKG TPYIYQGEEI GMTNVRFESI DEYRDIETLN MYKEKVMERG DATA SEQUENCE EDIEKVMQSI YIKGRDNART PMQWDDQNHA GFTTGEPWIT VNPNYKEINV DATA SEQUENCE KQAIQNKDSI FYYYKKLIEL RKNNEIVVYG SYDLILENNP SIFAYVRTYG DATA SEQUENCE VEKLLVIANF TAEECIFELP EDISYSEVEL LIHNYDVENG PIENITLRPY DATA SEQUENCE EAMVFKLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 E N 2.044 122.209 120.200 -0.059 0.000 2.319 2 E HA 0.366 4.718 4.350 0.002 0.000 0.268 2 E C -1.084 175.376 176.600 -0.234 0.000 1.050 2 E CA -0.521 55.801 56.400 -0.129 0.000 0.878 2 E CB 0.993 30.640 29.700 -0.088 0.000 1.066 2 E HN 0.180 nan 8.360 nan 0.000 0.406 3 K N 2.555 122.787 120.400 -0.280 0.000 2.368 3 K HA 0.096 4.417 4.320 0.002 0.000 0.282 3 K C -0.258 176.169 176.600 -0.288 0.000 1.035 3 K CA 0.033 56.153 56.287 -0.280 0.000 0.973 3 K CB 0.493 32.823 32.500 -0.284 0.000 0.957 3 K HN 0.318 nan 8.250 nan 0.000 0.474 4 Q N 2.503 122.014 119.800 -0.482 0.000 2.397 4 Q HA 0.097 4.438 4.340 0.002 0.000 0.275 4 Q C 0.783 176.389 176.000 -0.656 0.000 1.090 4 Q CA -0.598 54.741 55.803 -0.773 0.000 0.809 4 Q CB 1.240 28.943 28.738 -1.724 0.000 1.362 4 Q HN 0.862 nan 8.270 nan 0.000 0.431 5 W N 2.198 123.277 121.300 -0.368 0.000 2.338 5 W HA -0.126 4.536 4.660 0.002 0.000 0.304 5 W C 1.036 177.468 176.519 -0.144 0.000 1.212 5 W CA 1.043 58.286 57.345 -0.169 0.000 1.264 5 W CB -0.597 28.849 29.460 -0.024 0.000 1.142 5 W HN 0.811 nan 8.180 nan 0.000 0.512 6 W N 1.633 122.534 121.300 -0.664 0.000 2.825 6 W HA 0.138 4.799 4.660 0.002 0.000 0.243 6 W C 1.274 177.565 176.519 -0.380 0.000 1.293 6 W CA 0.498 57.469 57.345 -0.623 0.000 1.403 6 W CB -1.127 27.660 29.460 -1.122 0.000 1.134 6 W HN 0.010 nan 8.180 nan 0.000 0.666 7 K N 0.989 120.911 120.400 -0.796 0.000 2.314 7 K HA -0.018 4.303 4.320 0.002 0.000 0.198 7 K C 1.300 177.702 176.600 -0.329 0.000 1.045 7 K CA 0.890 56.651 56.287 -0.876 0.000 0.988 7 K CB 0.071 31.637 32.500 -1.557 0.000 0.783 7 K HN 0.150 nan 8.250 nan 0.000 0.484 8 E N 0.324 120.391 120.200 -0.222 0.000 2.474 8 E HA 0.086 4.438 4.350 0.002 0.000 0.195 8 E C -0.261 176.356 176.600 0.028 0.000 1.039 8 E CA -0.188 56.161 56.400 -0.085 0.000 0.881 8 E CB 0.856 30.534 29.700 -0.037 0.000 0.970 8 E HN -0.009 nan 8.360 nan 0.000 0.486 9 S N 0.606 116.357 115.700 0.086 0.000 2.617 9 S HA 0.293 4.764 4.470 0.002 0.000 0.269 9 S C -0.116 174.524 174.600 0.065 0.000 1.292 9 S CA -0.536 57.740 58.200 0.127 0.000 1.010 9 S CB 1.601 64.941 63.200 0.234 0.000 0.944 9 S HN -0.086 nan 8.310 nan 0.000 0.536 10 V N 2.645 122.597 119.914 0.063 0.000 2.487 10 V HA 0.447 4.569 4.120 0.002 0.000 0.298 10 V C -0.479 175.642 176.094 0.046 0.000 1.028 10 V CA -0.663 61.664 62.300 0.045 0.000 0.860 10 V CB 1.671 33.555 31.823 0.102 0.000 0.991 10 V HN 0.639 nan 8.190 nan 0.000 0.427 11 V N 4.658 124.545 119.914 -0.046 0.000 2.483 11 V HA 0.461 4.583 4.120 0.002 0.000 0.295 11 V C -1.046 175.176 176.094 0.214 0.000 1.035 11 V CA -0.795 61.509 62.300 0.007 0.000 0.896 11 V CB 1.811 33.424 31.823 -0.350 0.000 0.986 11 V HN 0.788 nan 8.190 nan 0.000 0.447 12 Y N 3.398 123.778 120.300 0.132 0.000 2.341 12 Y HA 0.453 5.004 4.550 0.002 0.000 0.338 12 Y C 0.079 176.048 175.900 0.115 0.000 0.965 12 Y CA -0.268 57.906 58.100 0.123 0.000 1.108 12 Y CB 1.502 39.990 38.460 0.047 0.000 1.180 12 Y HN 0.657 nan 8.280 nan 0.000 0.458 13 Q N 6.688 126.429 119.800 -0.099 0.000 2.257 13 Q HA 0.516 4.857 4.340 0.002 0.000 0.255 13 Q C -1.515 174.245 176.000 -0.401 0.000 0.920 13 Q CA -0.546 55.115 55.803 -0.238 0.000 0.927 13 Q CB 0.995 29.526 28.738 -0.344 0.000 1.229 13 Q HN 0.812 nan 8.270 nan 0.000 0.433 14 I N 3.690 124.038 120.570 -0.370 0.000 2.433 14 I HA 0.187 4.358 4.170 0.002 0.000 0.292 14 I C -1.198 174.783 176.117 -0.225 0.000 1.001 14 I CA -0.969 60.112 61.300 -0.364 0.000 1.119 14 I CB 1.416 39.129 38.000 -0.478 0.000 1.289 14 I HN 0.624 nan 8.210 nan 0.000 0.438 15 Y N 9.299 129.472 120.300 -0.211 0.000 2.595 15 Y HA 0.356 4.907 4.550 0.002 0.000 0.336 15 Y C -1.968 173.906 175.900 -0.044 0.000 0.996 15 Y CA -2.684 55.370 58.100 -0.077 0.000 1.260 15 Y CB 0.765 39.295 38.460 0.117 0.000 1.108 15 Y HN 0.408 nan 8.280 nan 0.000 0.509 16 P HA -0.282 nan 4.420 nan 0.000 0.218 16 P C 1.497 178.630 177.300 -0.278 0.000 1.154 16 P CA 1.900 64.719 63.100 -0.469 0.000 0.872 16 P CB 0.189 31.201 31.700 -1.147 0.000 0.790 17 R N -0.459 119.864 120.500 -0.295 0.000 2.159 17 R HA -0.046 4.295 4.340 0.002 0.000 0.237 17 R C 0.850 177.358 176.300 0.347 0.000 1.131 17 R CA 1.600 57.702 56.100 0.004 0.000 0.982 17 R CB -0.202 29.861 30.300 -0.395 0.000 0.868 17 R HN 0.145 nan 8.270 nan 0.000 0.453 18 S N -0.725 115.217 115.700 0.404 0.000 2.730 18 S HA 0.106 4.578 4.470 0.002 0.000 0.244 18 S C 0.176 174.993 174.600 0.362 0.000 1.022 18 S CA -0.680 57.760 58.200 0.399 0.000 1.014 18 S CB 0.237 63.711 63.200 0.457 0.000 0.963 18 S HN 0.207 nan 8.310 nan 0.000 0.540 19 F N 2.224 122.371 119.950 0.329 0.000 2.085 19 F HA 0.550 5.079 4.527 0.002 0.000 0.284 19 F C 0.408 176.631 175.800 0.705 0.000 1.127 19 F CA 0.577 58.797 58.000 0.368 0.000 1.164 19 F CB 0.153 39.294 39.000 0.235 0.000 1.035 19 F HN 0.208 nan 8.300 nan 0.000 0.481 20 M N 0.631 120.477 119.600 0.410 0.000 2.277 20 M HA 0.234 4.716 4.480 0.002 0.000 0.282 20 M C -2.146 174.084 176.300 -0.118 0.000 1.074 20 M CA -0.680 54.667 55.300 0.078 0.000 0.954 20 M CB 1.189 33.608 32.600 -0.300 0.000 1.672 20 M HN 0.096 nan 8.290 nan 0.000 0.471 21 D N 1.540 121.641 120.400 -0.498 0.000 2.280 21 D HA 0.503 5.144 4.640 0.002 0.000 0.236 21 D C 0.210 176.325 176.300 -0.308 0.000 1.082 21 D CA 0.123 53.862 54.000 -0.435 0.000 0.834 21 D CB 1.255 41.629 40.800 -0.709 0.000 1.100 21 D HN 0.610 nan 8.370 nan 0.000 0.486 22 S N 2.475 118.063 115.700 -0.185 0.000 2.539 22 S HA 0.010 4.482 4.470 0.002 0.000 0.221 22 S C 0.689 175.223 174.600 -0.110 0.000 0.987 22 S CA -0.485 57.624 58.200 -0.151 0.000 0.929 22 S CB -0.179 62.949 63.200 -0.120 0.000 0.832 22 S HN 0.517 nan 8.310 nan 0.000 0.492 23 N N 0.646 119.288 118.700 -0.096 0.000 2.299 23 N HA 0.228 4.969 4.740 0.002 0.000 0.246 23 N C 0.979 176.452 175.510 -0.063 0.000 1.254 23 N CA 0.283 53.294 53.050 -0.066 0.000 0.879 23 N CB 0.002 38.465 38.487 -0.040 0.000 1.214 23 N HN 0.459 nan 8.380 nan 0.000 0.510 24 G N 1.878 110.626 108.800 -0.085 0.000 2.166 24 G HA2 -0.353 3.608 3.960 0.002 0.000 0.260 24 G HA3 -0.353 3.608 3.960 0.002 0.000 0.260 24 G C 0.364 175.237 174.900 -0.046 0.000 0.986 24 G CA 0.790 45.849 45.100 -0.067 0.000 0.683 24 G HN 0.628 nan 8.290 nan 0.000 0.527 25 D N -0.777 119.599 120.400 -0.040 0.000 2.350 25 D HA 0.348 4.989 4.640 0.002 0.000 0.213 25 D C 1.867 178.181 176.300 0.024 0.000 1.031 25 D CA 0.773 54.769 54.000 -0.007 0.000 0.861 25 D CB -0.587 40.213 40.800 0.000 0.000 0.926 25 D HN 1.534 nan 8.370 nan 0.000 0.520 26 G N 0.627 109.428 108.800 0.002 0.000 2.176 26 G HA2 -0.246 3.715 3.960 0.002 0.000 0.253 26 G HA3 -0.246 3.715 3.960 0.002 0.000 0.253 26 G C 0.076 175.163 174.900 0.312 0.000 0.979 26 G CA 0.325 45.487 45.100 0.104 0.000 0.641 26 G HN 0.670 nan 8.290 nan 0.000 0.530 27 I N -0.336 120.363 120.570 0.214 0.000 2.509 27 I HA 0.856 5.027 4.170 0.002 0.000 0.293 27 I C 0.542 176.815 176.117 0.260 0.000 1.020 27 I CA -0.523 60.976 61.300 0.332 0.000 1.088 27 I CB 1.638 39.731 38.000 0.155 0.000 1.267 27 I HN 0.430 nan 8.210 nan 0.000 0.430 28 G N 4.027 113.081 108.800 0.424 0.000 2.636 28 G HA2 0.456 4.418 3.960 0.002 0.000 0.246 28 G HA3 0.456 4.418 3.960 0.002 0.000 0.246 28 G C -0.944 174.058 174.900 0.169 0.000 1.216 28 G CA 0.175 45.439 45.100 0.272 0.000 0.854 28 G HN 0.976 nan 8.290 nan 0.000 0.572 29 D N -0.846 119.592 120.400 0.062 0.000 2.759 29 D HA 0.290 4.932 4.640 0.002 0.000 0.321 29 D C 0.769 177.051 176.300 -0.030 0.000 1.267 29 D CA -0.910 53.116 54.000 0.043 0.000 0.933 29 D CB 0.481 41.353 40.800 0.119 0.000 1.431 29 D HN 0.116 nan 8.370 nan 0.000 0.504 30 L N -0.328 120.894 121.223 -0.001 0.000 2.046 30 L HA 0.028 4.369 4.340 0.002 0.000 0.208 30 L C 2.268 179.140 176.870 0.005 0.000 1.077 30 L CA 1.498 56.338 54.840 -0.001 0.000 0.747 30 L CB -0.802 41.295 42.059 0.063 0.000 0.896 30 L HN 0.436 nan 8.230 nan 0.000 0.432 31 R N -0.496 120.008 120.500 0.007 0.000 2.115 31 R HA -0.016 4.325 4.340 0.002 0.000 0.230 31 R C 2.200 178.479 176.300 -0.036 0.000 1.111 31 R CA 1.119 57.209 56.100 -0.016 0.000 0.976 31 R CB -1.295 28.993 30.300 -0.021 0.000 0.870 31 R HN 0.450 nan 8.270 nan 0.000 0.445 32 G N 0.968 109.747 108.800 -0.035 0.000 2.418 32 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 32 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 32 G C 1.627 176.527 174.900 -0.000 0.000 1.158 32 G CA 0.403 45.461 45.100 -0.071 0.000 0.771 32 G HN 0.226 nan 8.290 nan 0.000 0.545 33 I N 0.633 121.277 120.570 0.124 0.000 2.179 33 I HA -0.149 4.023 4.170 0.002 0.000 0.242 33 I C 2.679 178.870 176.117 0.124 0.000 1.088 33 I CA 0.833 62.290 61.300 0.263 0.000 1.357 33 I CB -0.265 37.817 38.000 0.137 0.000 1.051 33 I HN 0.138 nan 8.210 nan 0.000 0.409 34 I N 0.952 121.537 120.570 0.024 0.000 2.185 34 I HA -0.352 3.820 4.170 0.002 0.000 0.246 34 I C 2.667 178.770 176.117 -0.024 0.000 1.088 34 I CA 2.019 63.310 61.300 -0.016 0.000 1.347 34 I CB -0.544 37.434 38.000 -0.035 0.000 1.041 34 I HN 0.363 nan 8.210 nan 0.000 0.415 35 S N 0.045 115.711 115.700 -0.057 0.000 2.507 35 S HA -0.055 4.416 4.470 0.002 0.000 0.235 35 S C 1.664 176.189 174.600 -0.126 0.000 0.988 35 S CA 0.582 58.718 58.200 -0.108 0.000 0.944 35 S CB -0.081 63.020 63.200 -0.167 0.000 0.762 35 S HN 0.311 nan 8.310 nan 0.000 0.526 36 K N 0.387 120.752 120.400 -0.059 0.000 2.358 36 K HA 0.365 4.687 4.320 0.002 0.000 0.197 36 K C 1.256 177.952 176.600 0.160 0.000 1.025 36 K CA -0.165 56.125 56.287 0.006 0.000 1.104 36 K CB -0.384 32.162 32.500 0.077 0.000 0.855 36 K HN 0.257 nan 8.250 nan 0.000 0.531 37 L N 1.995 123.268 121.223 0.083 0.000 2.051 37 L HA -0.235 4.106 4.340 0.002 0.000 0.214 37 L C 1.530 178.425 176.870 0.042 0.000 1.076 37 L CA 1.875 56.744 54.840 0.048 0.000 0.758 37 L CB -0.498 41.560 42.059 -0.002 0.000 0.890 37 L HN 0.198 nan 8.230 nan 0.000 0.433 38 D N -2.397 118.029 120.400 0.044 0.000 2.224 38 D HA -0.219 4.422 4.640 0.002 0.000 0.205 38 D C 2.002 178.351 176.300 0.083 0.000 0.965 38 D CA 0.863 54.888 54.000 0.041 0.000 0.852 38 D CB 0.017 40.832 40.800 0.025 0.000 0.947 38 D HN 0.419 nan 8.370 nan 0.000 0.494 39 Y N 1.774 122.079 120.300 0.007 0.000 2.163 39 Y HA -0.123 4.428 4.550 0.002 0.000 0.288 39 Y C 2.125 178.066 175.900 0.069 0.000 1.136 39 Y CA 1.203 59.329 58.100 0.044 0.000 1.147 39 Y CB -0.508 38.000 38.460 0.080 0.000 0.987 39 Y HN -0.138 nan 8.280 nan 0.000 0.509 40 L N 0.168 121.296 121.223 -0.158 0.000 2.141 40 L HA -0.161 4.180 4.340 0.002 0.000 0.209 40 L C 2.422 179.165 176.870 -0.210 0.000 1.094 40 L CA 1.598 56.238 54.840 -0.333 0.000 0.763 40 L CB -0.529 41.384 42.059 -0.242 0.000 0.908 40 L HN 0.097 nan 8.230 nan 0.000 0.437 41 K N 0.302 120.641 120.400 -0.102 0.000 2.148 41 K HA -0.162 4.159 4.320 0.002 0.000 0.204 41 K C 2.042 178.613 176.600 -0.048 0.000 1.050 41 K CA 1.164 57.415 56.287 -0.059 0.000 0.942 41 K CB -0.046 32.437 32.500 -0.029 0.000 0.724 41 K HN 0.128 nan 8.250 nan 0.000 0.446 42 E N 0.303 120.479 120.200 -0.039 0.000 2.072 42 E HA -0.167 4.184 4.350 0.002 0.000 0.191 42 E C 1.947 178.542 176.600 -0.009 0.000 0.985 42 E CA 0.937 57.354 56.400 0.028 0.000 0.801 42 E CB -0.153 29.612 29.700 0.108 0.000 0.750 42 E HN 0.338 nan 8.360 nan 0.000 0.452 43 L N -0.638 120.521 121.223 -0.108 0.000 2.012 43 L HA -0.184 4.157 4.340 0.002 0.000 0.210 43 L C 1.495 178.272 176.870 -0.154 0.000 1.073 43 L CA 1.786 56.478 54.840 -0.246 0.000 0.748 43 L CB -0.107 41.777 42.059 -0.292 0.000 0.891 43 L HN 0.467 nan 8.230 nan 0.000 0.431 44 G N -1.357 107.385 108.800 -0.097 0.000 2.173 44 G HA2 -0.153 3.808 3.960 0.002 0.000 0.142 44 G HA3 -0.153 3.808 3.960 0.002 0.000 0.142 44 G C 0.104 174.996 174.900 -0.014 0.000 1.019 44 G CA -0.283 44.791 45.100 -0.044 0.000 0.699 44 G HN 0.076 nan 8.290 nan 0.000 0.495 45 I N 1.477 122.029 120.570 -0.030 0.000 2.775 45 I HA 0.153 4.324 4.170 0.002 0.000 0.290 45 I C 1.090 177.220 176.117 0.022 0.000 1.203 45 I CA 0.649 61.957 61.300 0.014 0.000 1.433 45 I CB 0.668 38.651 38.000 -0.029 0.000 1.354 45 I HN 0.156 nan 8.210 nan 0.000 0.579 46 D N 4.000 124.435 120.400 0.058 0.000 2.490 46 D HA 0.101 4.742 4.640 0.002 0.000 0.244 46 D C -0.113 176.235 176.300 0.080 0.000 0.979 46 D CA 0.704 54.740 54.000 0.061 0.000 0.924 46 D CB 0.520 41.376 40.800 0.093 0.000 1.075 46 D HN 0.283 nan 8.370 nan 0.000 0.488 47 V N 1.387 121.372 119.914 0.119 0.000 2.680 47 V HA 0.437 4.559 4.120 0.002 0.000 0.309 47 V C -0.575 175.626 176.094 0.178 0.000 1.052 47 V CA -0.793 61.600 62.300 0.154 0.000 0.908 47 V CB 2.457 34.405 31.823 0.209 0.000 1.001 47 V HN 0.012 nan 8.190 nan 0.000 0.431 48 I N 3.412 124.089 120.570 0.179 0.000 2.389 48 I HA 0.356 4.527 4.170 0.002 0.000 0.288 48 I C -1.237 175.046 176.117 0.277 0.000 0.999 48 I CA -0.340 61.077 61.300 0.196 0.000 1.129 48 I CB 1.634 39.685 38.000 0.086 0.000 1.288 48 I HN 0.790 nan 8.210 nan 0.000 0.444 49 W N 9.200 130.592 121.300 0.153 0.000 2.349 49 W HA 0.581 5.242 4.660 0.002 0.000 0.309 49 W C -1.839 174.747 176.519 0.112 0.000 1.083 49 W CA -1.308 56.137 57.345 0.166 0.000 1.224 49 W CB 0.588 30.213 29.460 0.275 0.000 1.256 49 W HN 0.238 nan 8.180 nan 0.000 0.461 50 L N 6.509 127.832 121.223 0.167 0.000 2.275 50 L HA 0.285 4.627 4.340 0.002 0.000 0.288 50 L C 1.076 177.907 176.870 -0.065 0.000 1.046 50 L CA -0.683 54.108 54.840 -0.082 0.000 0.805 50 L CB 1.146 43.184 42.059 -0.035 0.000 1.193 50 L HN 0.400 nan 8.230 nan 0.000 0.426 51 S N 3.426 118.979 115.700 -0.246 0.000 2.587 51 S HA 0.116 4.587 4.470 0.002 0.000 0.260 51 S C -2.204 172.315 174.600 -0.134 0.000 1.353 51 S CA -0.733 57.402 58.200 -0.108 0.000 0.995 51 S CB 0.236 63.362 63.200 -0.125 0.000 0.912 51 S HN 0.424 nan 8.310 nan 0.000 0.568 52 P HA -0.008 nan 4.420 nan 0.000 0.261 52 P C 0.129 177.343 177.300 -0.145 0.000 1.173 52 P CA 0.211 63.207 63.100 -0.173 0.000 0.760 52 P CB 0.156 31.718 31.700 -0.230 0.000 0.783 53 V N 0.403 120.085 119.914 -0.386 0.000 3.159 53 V HA 0.310 4.432 4.120 0.002 0.000 0.333 53 V C -0.265 175.666 176.094 -0.272 0.000 1.424 53 V CA -0.277 61.953 62.300 -0.116 0.000 1.125 53 V CB -1.509 30.224 31.823 -0.150 0.000 1.075 53 V HN 0.216 nan 8.190 nan 0.000 0.482 54 Y N 0.301 120.589 120.300 -0.020 0.000 2.392 54 Y HA 0.526 5.077 4.550 0.002 0.000 0.323 54 Y C 0.961 176.803 175.900 -0.097 0.000 1.291 54 Y CA -1.075 57.006 58.100 -0.032 0.000 1.345 54 Y CB 0.358 38.797 38.460 -0.035 0.000 1.320 54 Y HN 0.201 nan 8.280 nan 0.000 0.518 55 E N 1.128 121.370 120.200 0.069 0.000 2.465 55 E HA 0.219 4.570 4.350 0.002 0.000 0.260 55 E C -0.783 175.763 176.600 -0.091 0.000 0.980 55 E CA 0.231 56.598 56.400 -0.055 0.000 0.927 55 E CB 0.399 30.054 29.700 -0.074 0.000 0.934 55 E HN 0.572 nan 8.360 nan 0.000 0.459 56 S N 3.733 119.357 115.700 -0.126 0.000 2.543 56 S HA 0.330 4.801 4.470 0.002 0.000 0.274 56 S C -2.519 172.008 174.600 -0.122 0.000 1.149 56 S CA -1.135 56.994 58.200 -0.118 0.000 0.866 56 S CB 1.605 64.741 63.200 -0.108 0.000 1.111 56 S HN 0.373 nan 8.310 nan 0.000 0.457 57 P HA 0.211 nan 4.420 nan 0.000 0.233 57 P C -0.070 177.183 177.300 -0.078 0.000 1.167 57 P CA 0.478 63.531 63.100 -0.077 0.000 0.770 57 P CB -0.128 31.542 31.700 -0.050 0.000 0.837 58 N N -1.031 117.619 118.700 -0.082 0.000 2.776 58 N HA -0.199 4.543 4.740 0.002 0.000 0.250 58 N C 0.540 176.032 175.510 -0.029 0.000 1.112 58 N CA 1.052 54.053 53.050 -0.082 0.000 0.733 58 N CB -1.820 36.577 38.487 -0.150 0.000 1.097 58 N HN 0.245 nan 8.380 nan 0.000 0.558 59 D N 0.382 120.784 120.400 0.003 0.000 2.178 59 D HA -0.075 4.566 4.640 0.002 0.000 0.202 59 D C 0.495 176.820 176.300 0.042 0.000 0.974 59 D CA 1.209 55.225 54.000 0.026 0.000 0.841 59 D CB 0.142 40.968 40.800 0.043 0.000 0.953 59 D HN 0.324 nan 8.370 nan 0.000 0.478 60 D N -0.677 119.773 120.400 0.083 0.000 2.945 60 D HA 0.094 4.736 4.640 0.002 0.000 0.366 60 D C -0.814 175.605 176.300 0.198 0.000 1.352 60 D CA -0.416 53.663 54.000 0.132 0.000 0.810 60 D CB -0.851 40.080 40.800 0.218 0.000 1.170 60 D HN -0.113 nan 8.370 nan 0.000 0.461 61 N N 0.976 119.736 118.700 0.101 0.000 2.700 61 N HA -0.205 4.536 4.740 0.002 0.000 0.265 61 N C 1.160 176.689 175.510 0.032 0.000 0.975 61 N CA 1.712 54.788 53.050 0.043 0.000 0.800 61 N CB -1.037 37.511 38.487 0.101 0.000 0.908 61 N HN 0.662 nan 8.380 nan 0.000 0.551 62 G N -1.651 107.136 108.800 -0.022 0.000 2.284 62 G HA2 -0.359 3.602 3.960 0.002 0.000 0.216 62 G HA3 -0.359 3.602 3.960 0.002 0.000 0.216 62 G C 0.636 175.460 174.900 -0.127 0.000 1.009 62 G CA 0.100 45.138 45.100 -0.105 0.000 0.625 62 G HN 0.412 nan 8.290 nan 0.000 0.501 63 Y N 2.803 123.170 120.300 0.111 0.000 2.578 63 Y HA 0.227 4.779 4.550 0.002 0.000 0.297 63 Y C 1.008 176.990 175.900 0.137 0.000 1.176 63 Y CA 0.871 59.049 58.100 0.130 0.000 1.315 63 Y CB 0.408 38.956 38.460 0.148 0.000 1.031 63 Y HN 0.411 nan 8.280 nan 0.000 0.524 64 D N 0.343 120.847 120.400 0.174 0.000 2.477 64 D HA 0.214 4.856 4.640 0.002 0.000 0.239 64 D C -0.518 175.782 176.300 0.000 0.000 1.102 64 D CA -0.129 53.950 54.000 0.130 0.000 0.901 64 D CB 0.372 41.243 40.800 0.118 0.000 1.026 64 D HN 0.162 nan 8.370 nan 0.000 0.515 65 I N 1.798 122.317 120.570 -0.084 0.000 2.315 65 I HA 0.037 4.209 4.170 0.002 0.000 0.291 65 I C 1.555 177.513 176.117 -0.265 0.000 1.006 65 I CA -0.392 60.759 61.300 -0.248 0.000 1.265 65 I CB 1.596 39.283 38.000 -0.520 0.000 1.387 65 I HN 0.335 nan 8.210 nan 0.000 0.475 66 S N 2.690 118.267 115.700 -0.205 0.000 2.486 66 S HA 0.107 4.578 4.470 0.002 0.000 0.220 66 S C 0.405 174.766 174.600 -0.399 0.000 1.011 66 S CA -0.037 58.042 58.200 -0.202 0.000 0.921 66 S CB 0.283 63.382 63.200 -0.168 0.000 0.785 66 S HN 0.686 nan 8.310 nan 0.000 0.517 67 D N -0.669 119.518 120.400 -0.356 0.000 2.890 67 D HA 0.270 4.912 4.640 0.002 0.000 0.233 67 D C -0.867 175.298 176.300 -0.225 0.000 1.306 67 D CA -0.458 53.323 54.000 -0.366 0.000 0.929 67 D CB 1.197 41.839 40.800 -0.264 0.000 1.512 67 D HN 0.008 nan 8.370 nan 0.000 0.568 68 Y N 0.832 121.077 120.300 -0.092 0.000 2.457 68 Y HA 0.014 4.566 4.550 0.002 0.000 0.292 68 Y C 2.134 178.177 175.900 0.238 0.000 1.125 68 Y CA 0.572 58.646 58.100 -0.042 0.000 1.254 68 Y CB 0.278 38.685 38.460 -0.087 0.000 1.012 68 Y HN 0.442 nan 8.280 nan 0.000 0.555 69 C N 0.603 119.948 119.300 0.076 0.000 2.778 69 C HA 0.289 4.750 4.460 0.002 0.000 0.294 69 C C 0.435 175.378 174.990 -0.077 0.000 1.331 69 C CA -0.593 58.265 59.018 -0.266 0.000 1.741 69 C CB -1.517 25.631 27.740 -0.987 0.000 2.106 69 C HN 0.146 nan 8.230 nan 0.000 0.603 70 K N 0.716 121.198 120.400 0.137 0.000 2.426 70 K HA 0.546 4.867 4.320 0.002 0.000 0.251 70 K C -0.826 175.875 176.600 0.168 0.000 0.941 70 K CA -0.644 55.701 56.287 0.097 0.000 0.808 70 K CB 1.970 34.470 32.500 -0.001 0.000 1.265 70 K HN -0.070 nan 8.250 nan 0.000 0.432 71 I N 2.247 122.890 120.570 0.122 0.000 2.575 71 I HA 0.143 4.315 4.170 0.002 0.000 0.285 71 I C 0.803 176.936 176.117 0.026 0.000 1.085 71 I CA -0.272 61.081 61.300 0.089 0.000 1.403 71 I CB 0.666 38.744 38.000 0.130 0.000 1.409 71 I HN 0.667 nan 8.210 nan 0.000 0.557 72 M N 5.496 125.082 119.600 -0.024 0.000 2.252 72 M HA 0.006 4.487 4.480 0.002 0.000 0.348 72 M C 1.375 177.581 176.300 -0.158 0.000 1.334 72 M CA 0.004 55.203 55.300 -0.168 0.000 1.071 72 M CB 0.349 32.694 32.600 -0.426 0.000 1.763 72 M HN 0.461 nan 8.290 nan 0.000 0.452 73 N N 3.158 121.765 118.700 -0.155 0.000 2.037 73 N HA -0.223 4.519 4.740 0.002 0.000 0.196 73 N C 0.933 176.371 175.510 -0.119 0.000 1.034 73 N CA 1.973 54.958 53.050 -0.109 0.000 0.861 73 N CB -0.285 38.138 38.487 -0.107 0.000 1.039 73 N HN 0.640 nan 8.380 nan 0.000 0.427 74 E N -0.248 119.811 120.200 -0.234 0.000 2.265 74 E HA -0.073 4.279 4.350 0.002 0.000 0.196 74 E C 1.274 177.856 176.600 -0.029 0.000 0.996 74 E CA 0.663 56.943 56.400 -0.200 0.000 0.832 74 E CB -0.152 29.348 29.700 -0.333 0.000 0.756 74 E HN 0.354 nan 8.360 nan 0.000 0.491 75 F N -1.061 118.859 119.950 -0.051 0.000 2.619 75 F HA 0.392 4.920 4.527 0.002 0.000 0.293 75 F C 1.430 177.230 175.800 -0.001 0.000 1.119 75 F CA 0.719 58.700 58.000 -0.033 0.000 1.445 75 F CB 0.095 39.065 39.000 -0.049 0.000 1.119 75 F HN 0.041 nan 8.300 nan 0.000 0.573 76 G N -0.323 108.581 108.800 0.173 0.000 2.247 76 G HA2 0.258 4.219 3.960 0.002 0.000 0.229 76 G HA3 0.258 4.219 3.960 0.002 0.000 0.229 76 G C -0.683 174.281 174.900 0.107 0.000 1.345 76 G CA -0.291 44.882 45.100 0.123 0.000 1.100 76 G HN 0.294 nan 8.290 nan 0.000 0.473 77 T N -2.979 111.648 114.554 0.120 0.000 2.907 77 T HA 0.537 4.888 4.350 0.002 0.000 0.290 77 T C 1.259 176.069 174.700 0.183 0.000 1.066 77 T CA 0.450 62.621 62.100 0.117 0.000 1.012 77 T CB 1.807 70.725 68.868 0.084 0.000 1.184 77 T HN 1.169 nan 8.240 nan 0.000 0.522 78 M N 0.544 120.252 119.600 0.180 0.000 2.267 78 M HA 0.025 4.506 4.480 0.002 0.000 0.263 78 M C 1.574 178.045 176.300 0.285 0.000 1.063 78 M CA 1.743 57.197 55.300 0.256 0.000 1.090 78 M CB -1.137 31.571 32.600 0.180 0.000 1.392 78 M HN 0.764 nan 8.290 nan 0.000 0.422 79 E N 0.218 120.526 120.200 0.179 0.000 2.152 79 E HA -0.126 4.226 4.350 0.002 0.000 0.192 79 E C 1.712 178.389 176.600 0.128 0.000 0.983 79 E CA 1.297 57.777 56.400 0.134 0.000 0.818 79 E CB -0.323 29.424 29.700 0.078 0.000 0.758 79 E HN 0.532 nan 8.360 nan 0.000 0.467 80 D N -0.729 119.756 120.400 0.141 0.000 2.144 80 D HA -0.148 4.494 4.640 0.002 0.000 0.200 80 D C 1.594 177.961 176.300 0.113 0.000 0.978 80 D CA 0.615 54.678 54.000 0.105 0.000 0.833 80 D CB -0.319 40.546 40.800 0.107 0.000 0.961 80 D HN 0.244 nan 8.370 nan 0.000 0.470 81 W N 2.318 123.650 121.300 0.053 0.000 2.354 81 W HA -0.153 4.508 4.660 0.002 0.000 0.315 81 W C 1.743 178.293 176.519 0.051 0.000 1.206 81 W CA 1.356 58.737 57.345 0.061 0.000 1.290 81 W CB -0.152 29.386 29.460 0.130 0.000 1.152 81 W HN -0.163 nan 8.180 nan 0.000 0.489 82 D N -0.101 120.399 120.400 0.166 0.000 2.190 82 D HA -0.260 4.382 4.640 0.002 0.000 0.200 82 D C 1.829 178.041 176.300 -0.147 0.000 0.992 82 D CA 1.913 55.904 54.000 -0.015 0.000 0.854 82 D CB -0.542 40.338 40.800 0.133 0.000 0.936 82 D HN 0.474 nan 8.370 nan 0.000 0.462 83 E N -0.113 120.034 120.200 -0.089 0.000 2.152 83 E HA -0.135 4.216 4.350 0.002 0.000 0.192 83 E C 2.095 178.621 176.600 -0.125 0.000 0.983 83 E CA 0.157 56.518 56.400 -0.064 0.000 0.818 83 E CB 0.029 29.712 29.700 -0.029 0.000 0.758 83 E HN 0.059 nan 8.360 nan 0.000 0.467 84 L N 0.882 121.959 121.223 -0.244 0.000 2.017 84 L HA -0.130 4.212 4.340 0.002 0.000 0.208 84 L C 2.238 178.863 176.870 -0.409 0.000 1.073 84 L CA 1.430 56.089 54.840 -0.301 0.000 0.745 84 L CB -0.808 41.031 42.059 -0.367 0.000 0.894 84 L HN 0.267 nan 8.230 nan 0.000 0.432 85 L N -0.538 120.296 121.223 -0.649 0.000 2.012 85 L HA -0.287 4.054 4.340 0.002 0.000 0.210 85 L C 2.740 179.271 176.870 -0.566 0.000 1.073 85 L CA 2.340 56.740 54.840 -0.733 0.000 0.748 85 L CB -1.082 40.447 42.059 -0.883 0.000 0.891 85 L HN 0.575 nan 8.230 nan 0.000 0.431 86 H N -0.875 117.963 119.070 -0.387 0.000 2.353 86 H HA -0.133 4.424 4.556 0.002 0.000 0.300 86 H C 1.894 177.143 175.328 -0.133 0.000 1.090 86 H CA 1.732 57.657 56.048 -0.203 0.000 1.327 86 H CB 0.297 29.985 29.762 -0.124 0.000 1.383 86 H HN 0.406 nan 8.280 nan 0.000 0.508 87 E N 0.351 120.431 120.200 -0.200 0.000 2.150 87 E HA -0.120 4.231 4.350 0.002 0.000 0.193 87 E C 2.463 178.953 176.600 -0.183 0.000 0.985 87 E CA 0.551 56.841 56.400 -0.183 0.000 0.814 87 E CB -0.075 29.577 29.700 -0.079 0.000 0.752 87 E HN 0.585 nan 8.360 nan 0.000 0.466 88 M N -0.729 118.752 119.600 -0.198 0.000 2.098 88 M HA -0.112 4.369 4.480 0.002 0.000 0.262 88 M C 2.089 178.353 176.300 -0.060 0.000 1.072 88 M CA 1.332 56.550 55.300 -0.138 0.000 1.133 88 M CB -0.426 32.069 32.600 -0.174 0.000 1.344 88 M HN 0.219 nan 8.290 nan 0.000 0.414 89 H N -0.609 118.347 119.070 -0.190 0.000 2.456 89 H HA -0.122 4.435 4.556 0.002 0.000 0.296 89 H C 2.006 177.206 175.328 -0.213 0.000 1.079 89 H CA 0.340 56.280 56.048 -0.181 0.000 1.322 89 H CB 0.224 29.890 29.762 -0.159 0.000 1.388 89 H HN 0.287 nan 8.280 nan 0.000 0.538 90 E N 1.281 121.368 120.200 -0.188 0.000 2.058 90 E HA -0.073 4.278 4.350 0.002 0.000 0.194 90 E C 0.979 177.510 176.600 -0.116 0.000 0.997 90 E CA 0.869 57.135 56.400 -0.225 0.000 0.801 90 E CB 0.068 29.580 29.700 -0.314 0.000 0.746 90 E HN 0.439 nan 8.360 nan 0.000 0.450 91 R N 0.613 121.056 120.500 -0.095 0.000 2.652 91 R HA 0.197 4.539 4.340 0.002 0.000 0.272 91 R C 0.517 176.784 176.300 -0.055 0.000 1.162 91 R CA -0.325 55.737 56.100 -0.063 0.000 1.199 91 R CB 0.259 30.527 30.300 -0.053 0.000 1.166 91 R HN -0.036 nan 8.270 nan 0.000 0.597 92 N N 1.221 119.891 118.700 -0.049 0.000 3.271 92 N HA 0.146 4.888 4.740 0.002 0.000 0.303 92 N C -0.844 174.637 175.510 -0.049 0.000 1.415 92 N CA 0.220 53.233 53.050 -0.061 0.000 1.159 92 N CB 0.425 38.872 38.487 -0.066 0.000 1.432 92 N HN 0.288 nan 8.380 nan 0.000 0.521 93 M N 0.181 119.768 119.600 -0.023 0.000 2.598 93 M HA 0.424 4.905 4.480 0.002 0.000 0.317 93 M C 0.058 176.388 176.300 0.050 0.000 1.179 93 M CA -0.651 54.650 55.300 0.001 0.000 0.936 93 M CB 2.406 35.004 32.600 -0.004 0.000 1.713 93 M HN -0.205 nan 8.290 nan 0.000 0.460 94 K N 1.967 122.396 120.400 0.049 0.000 2.208 94 K HA 0.622 4.943 4.320 0.002 0.000 0.247 94 K C -1.466 175.199 176.600 0.108 0.000 0.953 94 K CA -0.866 55.472 56.287 0.085 0.000 0.837 94 K CB 2.546 35.059 32.500 0.022 0.000 1.131 94 K HN 0.593 nan 8.250 nan 0.000 0.431 95 L N 3.823 125.117 121.223 0.118 0.000 2.313 95 L HA 0.449 4.791 4.340 0.002 0.000 0.283 95 L C -1.026 175.920 176.870 0.127 0.000 1.013 95 L CA -0.545 54.348 54.840 0.089 0.000 0.816 95 L CB 1.430 43.481 42.059 -0.013 0.000 1.236 95 L HN 0.741 nan 8.230 nan 0.000 0.419 96 M N 5.856 125.563 119.600 0.178 0.000 2.227 96 M HA 0.414 4.896 4.480 0.002 0.000 0.335 96 M C -1.264 175.179 176.300 0.239 0.000 1.053 96 M CA -0.532 54.875 55.300 0.177 0.000 0.973 96 M CB 1.581 34.333 32.600 0.253 0.000 1.623 96 M HN 0.528 nan 8.290 nan 0.000 0.434 97 M N 2.737 122.416 119.600 0.132 0.000 2.478 97 M HA 0.346 4.827 4.480 0.002 0.000 0.327 97 M C -0.621 175.908 176.300 0.382 0.000 1.187 97 M CA -0.339 55.086 55.300 0.209 0.000 1.022 97 M CB 1.306 33.934 32.600 0.047 0.000 1.629 97 M HN 0.611 nan 8.290 nan 0.000 0.461 98 D N 2.470 123.123 120.400 0.422 0.000 2.277 98 D HA 0.311 4.952 4.640 0.002 0.000 0.249 98 D C -1.363 175.153 176.300 0.360 0.000 1.134 98 D CA -0.354 53.904 54.000 0.429 0.000 0.863 98 D CB 0.990 42.086 40.800 0.493 0.000 1.143 98 D HN 0.341 nan 8.370 nan 0.000 0.458 99 L N 5.351 126.706 121.223 0.219 0.000 2.277 99 L HA 0.296 4.637 4.340 0.002 0.000 0.284 99 L C -1.143 175.724 176.870 -0.005 0.000 1.028 99 L CA -0.561 54.271 54.840 -0.013 0.000 0.835 99 L CB 1.356 43.210 42.059 -0.341 0.000 1.215 99 L HN 0.094 nan 8.230 nan 0.000 0.425 100 V N 6.497 126.418 119.914 0.011 0.000 2.275 100 V HA 0.301 4.423 4.120 0.002 0.000 0.272 100 V C 0.404 176.482 176.094 -0.027 0.000 1.028 100 V CA -0.242 62.060 62.300 0.003 0.000 0.810 100 V CB 1.162 33.021 31.823 0.059 0.000 1.043 100 V HN 0.602 nan 8.190 nan 0.000 0.453 101 V N 4.273 124.153 119.914 -0.056 0.000 3.276 101 V HA 0.149 4.270 4.120 0.002 0.000 0.319 101 V C 1.591 177.809 176.094 0.208 0.000 1.476 101 V CA 0.371 62.715 62.300 0.073 0.000 1.097 101 V CB 0.480 32.361 31.823 0.096 0.000 0.988 101 V HN 0.909 nan 8.190 nan 0.000 0.473 102 N N 0.809 119.528 118.700 0.032 0.000 2.416 102 N HA -0.006 4.735 4.740 0.002 0.000 0.177 102 N C 0.321 176.021 175.510 0.318 0.000 1.036 102 N CA 0.754 53.916 53.050 0.187 0.000 0.901 102 N CB 0.286 38.922 38.487 0.247 0.000 0.976 102 N HN 0.734 nan 8.380 nan 0.000 0.444 103 H N -2.124 117.089 119.070 0.238 0.000 3.014 103 H HA 0.287 4.844 4.556 0.002 0.000 0.337 103 H C -1.078 174.376 175.328 0.210 0.000 1.320 103 H CA -0.656 55.530 56.048 0.231 0.000 1.128 103 H CB 1.132 31.034 29.762 0.233 0.000 1.862 103 H HN -0.003 nan 8.280 nan 0.000 0.536 104 T N -2.019 112.707 114.554 0.288 0.000 2.888 104 T HA 0.436 4.788 4.350 0.002 0.000 0.288 104 T C 0.111 174.877 174.700 0.110 0.000 1.063 104 T CA -0.680 61.483 62.100 0.104 0.000 1.010 104 T CB 1.912 70.749 68.868 -0.051 0.000 1.214 104 T HN 0.645 nan 8.240 nan 0.000 0.533 105 S N 0.072 115.781 115.700 0.015 0.000 2.593 105 S HA 0.155 4.626 4.470 0.002 0.000 0.269 105 S C 1.038 175.584 174.600 -0.091 0.000 1.334 105 S CA -0.045 58.148 58.200 -0.013 0.000 1.015 105 S CB -0.014 63.166 63.200 -0.032 0.000 0.912 105 S HN 0.849 nan 8.310 nan 0.000 0.541 106 D N 1.583 121.862 120.400 -0.202 0.000 2.363 106 D HA -0.022 4.620 4.640 0.002 0.000 0.226 106 D C 0.586 176.902 176.300 0.026 0.000 1.020 106 D CA 0.482 54.256 54.000 -0.377 0.000 0.892 106 D CB -0.129 40.381 40.800 -0.484 0.000 0.900 106 D HN 0.724 nan 8.370 nan 0.000 0.531 107 E N -0.471 119.734 120.200 0.008 0.000 2.501 107 E HA -0.000 4.351 4.350 0.002 0.000 0.200 107 E C 0.217 176.807 176.600 -0.017 0.000 1.016 107 E CA -0.374 56.030 56.400 0.008 0.000 0.921 107 E CB 0.394 30.073 29.700 -0.034 0.000 1.034 107 E HN 0.356 nan 8.360 nan 0.000 0.468 108 H N 0.813 119.839 119.070 -0.073 0.000 2.562 108 H HA 0.138 4.695 4.556 0.002 0.000 0.352 108 H C 0.604 175.865 175.328 -0.112 0.000 1.125 108 H CA 0.468 56.422 56.048 -0.157 0.000 1.379 108 H CB 0.938 30.600 29.762 -0.166 0.000 1.464 108 H HN 0.038 nan 8.280 nan 0.000 0.563 109 N N 2.727 121.212 118.700 -0.358 0.000 2.137 109 N HA -0.199 4.542 4.740 0.002 0.000 0.190 109 N C 1.325 176.831 175.510 -0.007 0.000 1.017 109 N CA 1.502 54.440 53.050 -0.187 0.000 0.859 109 N CB 0.024 38.339 38.487 -0.286 0.000 1.002 109 N HN 0.615 nan 8.380 nan 0.000 0.428 110 W N 0.400 121.751 121.300 0.086 0.000 2.338 110 W HA -0.105 4.557 4.660 0.003 0.000 0.304 110 W C 1.990 178.578 176.519 0.114 0.000 1.212 110 W CA 0.341 57.615 57.345 -0.118 0.000 1.264 110 W CB -1.342 28.283 29.460 0.275 0.000 1.142 110 W HN 0.075 nan 8.180 nan 0.000 0.512 111 F N 0.361 120.450 119.950 0.232 0.000 2.293 111 F HA -0.100 4.428 4.527 0.002 0.000 0.297 111 F C 2.096 177.835 175.800 -0.103 0.000 1.089 111 F CA 0.919 58.805 58.000 -0.190 0.000 1.377 111 F CB -0.463 38.263 39.000 -0.457 0.000 1.051 111 F HN -0.347 nan 8.300 nan 0.000 0.511 112 I N 0.473 121.010 120.570 -0.055 0.000 2.127 112 I HA -0.250 3.921 4.170 0.002 0.000 0.241 112 I C 2.287 178.298 176.117 -0.176 0.000 1.075 112 I CA 1.397 62.627 61.300 -0.117 0.000 1.334 112 I CB -1.350 36.610 38.000 -0.067 0.000 1.040 112 I HN 0.174 nan 8.210 nan 0.000 0.405 113 E N 0.299 120.420 120.200 -0.130 0.000 2.028 113 E HA -0.169 4.182 4.350 0.002 0.000 0.191 113 E C 2.275 178.816 176.600 -0.099 0.000 0.988 113 E CA 1.353 57.702 56.400 -0.084 0.000 0.799 113 E CB -0.601 29.084 29.700 -0.025 0.000 0.755 113 E HN 0.326 nan 8.360 nan 0.000 0.447 114 S N 1.259 116.918 115.700 -0.069 0.000 2.380 114 S HA -0.237 4.235 4.470 0.002 0.000 0.229 114 S C 1.990 176.405 174.600 -0.308 0.000 1.043 114 S CA 2.055 60.233 58.200 -0.035 0.000 1.038 114 S CB -0.199 63.125 63.200 0.207 0.000 0.872 114 S HN 0.381 nan 8.310 nan 0.000 0.456 115 R N 0.323 120.529 120.500 -0.489 0.000 2.236 115 R HA 0.115 4.457 4.340 0.002 0.000 0.208 115 R C 2.050 178.099 176.300 -0.419 0.000 1.036 115 R CA 0.956 56.728 56.100 -0.547 0.000 1.001 115 R CB -0.298 29.704 30.300 -0.496 0.000 0.896 115 R HN 0.319 nan 8.270 nan 0.000 0.464 116 K N 1.068 121.291 120.400 -0.296 0.000 2.032 116 K HA -0.073 4.248 4.320 0.002 0.000 0.209 116 K C 0.463 176.932 176.600 -0.219 0.000 1.048 116 K CA 1.648 57.808 56.287 -0.211 0.000 0.927 116 K CB 0.015 32.429 32.500 -0.144 0.000 0.712 116 K HN 0.406 nan 8.250 nan 0.000 0.441 117 S N -1.690 113.862 115.700 -0.247 0.000 2.611 117 S HA 0.299 4.770 4.470 0.002 0.000 0.268 117 S C -0.200 174.251 174.600 -0.249 0.000 1.156 117 S CA -1.105 56.962 58.200 -0.221 0.000 0.817 117 S CB 1.602 64.718 63.200 -0.140 0.000 1.122 117 S HN -0.013 nan 8.310 nan 0.000 0.466 118 K N 0.579 120.856 120.400 -0.206 0.000 2.288 118 K HA 0.003 4.325 4.320 0.002 0.000 0.201 118 K C 0.671 177.208 176.600 -0.106 0.000 1.048 118 K CA 1.376 57.559 56.287 -0.173 0.000 0.956 118 K CB -0.181 32.246 32.500 -0.122 0.000 0.746 118 K HN 0.754 nan 8.250 nan 0.000 0.461 119 D N 0.030 120.376 120.400 -0.090 0.000 2.388 119 D HA -0.065 4.576 4.640 0.002 0.000 0.221 119 D C -0.184 176.078 176.300 -0.064 0.000 1.133 119 D CA -0.187 53.776 54.000 -0.063 0.000 0.831 119 D CB -0.267 40.503 40.800 -0.050 0.000 0.962 119 D HN -0.017 nan 8.370 nan 0.000 0.502 120 N N 2.066 120.719 118.700 -0.077 0.000 2.518 120 N HA -0.064 4.677 4.740 0.002 0.000 0.266 120 N C 1.291 176.762 175.510 -0.064 0.000 1.196 120 N CA -0.027 52.985 53.050 -0.063 0.000 0.947 120 N CB 1.447 39.890 38.487 -0.072 0.000 1.098 120 N HN 0.179 nan 8.380 nan 0.000 0.450 121 K N 2.638 122.976 120.400 -0.104 0.000 2.148 121 K HA -0.144 4.177 4.320 0.002 0.000 0.204 121 K C 0.708 177.108 176.600 -0.333 0.000 1.050 121 K CA 1.386 57.539 56.287 -0.222 0.000 0.942 121 K CB -0.213 32.094 32.500 -0.321 0.000 0.724 121 K HN 0.525 nan 8.250 nan 0.000 0.446 122 Y N 0.979 121.166 120.300 -0.188 0.000 2.471 122 Y HA 0.158 4.710 4.550 0.003 0.000 0.286 122 Y C 2.187 178.118 175.900 0.052 0.000 1.188 122 Y CA -0.301 57.605 58.100 -0.324 0.000 1.286 122 Y CB 0.065 38.308 38.460 -0.362 0.000 1.072 122 Y HN 0.054 nan 8.280 nan 0.000 0.517 123 R N 1.211 121.802 120.500 0.153 0.000 2.083 123 R HA -0.135 4.206 4.340 0.002 0.000 0.237 123 R C 0.750 177.294 176.300 0.407 0.000 1.137 123 R CA 2.050 58.259 56.100 0.182 0.000 0.951 123 R CB -0.504 29.802 30.300 0.011 0.000 0.851 123 R HN 0.177 nan 8.270 nan 0.000 0.434 124 D N -0.342 120.253 120.400 0.326 0.000 2.413 124 D HA -0.058 4.583 4.640 0.002 0.000 0.237 124 D C 0.307 176.794 176.300 0.310 0.000 1.171 124 D CA 0.230 54.425 54.000 0.325 0.000 0.839 124 D CB 0.042 40.951 40.800 0.183 0.000 0.950 124 D HN 0.288 nan 8.370 nan 0.000 0.499 125 Y N -0.499 119.908 120.300 0.178 0.000 2.517 125 Y HA 0.032 4.583 4.550 0.002 0.000 0.281 125 Y C 0.389 176.121 175.900 -0.280 0.000 1.125 125 Y CA 0.329 58.392 58.100 -0.063 0.000 1.283 125 Y CB 0.162 38.657 38.460 0.058 0.000 1.042 125 Y HN -0.051 nan 8.280 nan 0.000 0.547 126 Y N -1.365 119.188 120.300 0.423 0.000 2.686 126 Y HA 0.509 5.060 4.550 0.002 0.000 0.330 126 Y C -0.413 175.633 175.900 0.244 0.000 1.082 126 Y CA -1.826 56.458 58.100 0.307 0.000 1.158 126 Y CB 1.052 39.716 38.460 0.340 0.000 1.333 126 Y HN -0.437 nan 8.280 nan 0.000 0.519 127 I N 1.353 122.077 120.570 0.257 0.000 2.330 127 I HA 0.185 4.356 4.170 0.002 0.000 0.286 127 I C -1.459 174.795 176.117 0.227 0.000 1.025 127 I CA -0.202 61.248 61.300 0.250 0.000 1.197 127 I CB 0.337 38.450 38.000 0.189 0.000 1.358 127 I HN 0.349 nan 8.210 nan 0.000 0.467 128 W N 5.925 127.480 121.300 0.425 0.000 2.573 128 W HA 0.711 5.372 4.660 0.002 0.000 0.326 128 W C 0.083 176.800 176.519 0.331 0.000 1.049 128 W CA -0.641 56.959 57.345 0.425 0.000 1.220 128 W CB 1.750 31.394 29.460 0.306 0.000 1.373 128 W HN 0.325 nan 8.180 nan 0.000 0.507 129 R N 2.559 123.377 120.500 0.530 0.000 2.668 129 R HA 0.492 4.833 4.340 0.002 0.000 0.272 129 R C -2.802 173.598 176.300 0.167 0.000 1.019 129 R CA -1.859 54.365 56.100 0.208 0.000 0.894 129 R CB 2.125 32.373 30.300 -0.086 0.000 1.228 129 R HN 0.062 nan 8.270 nan 0.000 0.460 130 P HA 0.214 nan 4.420 nan 0.000 0.276 130 P C -0.487 176.799 177.300 -0.023 0.000 1.244 130 P CA -0.365 62.810 63.100 0.126 0.000 0.801 130 P CB 0.898 32.642 31.700 0.073 0.000 1.006 131 G N 1.066 109.911 108.800 0.075 0.000 2.636 131 G HA2 0.043 4.004 3.960 0.002 0.000 0.246 131 G HA3 0.043 4.004 3.960 0.002 0.000 0.246 131 G C 0.566 175.369 174.900 -0.162 0.000 1.216 131 G CA -0.267 44.741 45.100 -0.153 0.000 0.854 131 G HN 0.390 nan 8.290 nan 0.000 0.572 132 K N 0.005 120.268 120.400 -0.227 0.000 2.019 132 K HA 0.018 4.340 4.320 0.002 0.000 0.209 132 K C 2.299 178.840 176.600 -0.098 0.000 1.032 132 K CA 1.177 57.366 56.287 -0.164 0.000 0.947 132 K CB 0.044 32.431 32.500 -0.189 0.000 0.757 132 K HN 0.488 nan 8.250 nan 0.000 0.444 133 E N -1.340 118.805 120.200 -0.092 0.000 2.075 133 E HA 0.071 4.422 4.350 0.002 0.000 0.193 133 E C 1.145 177.720 176.600 -0.042 0.000 0.950 133 E CA 1.028 57.394 56.400 -0.057 0.000 0.859 133 E CB 0.328 29.996 29.700 -0.054 0.000 0.846 133 E HN 0.419 nan 8.360 nan 0.000 0.467 134 G N -0.463 108.311 108.800 -0.044 0.000 4.541 134 G HA2 0.120 4.081 3.960 0.002 0.000 0.246 134 G HA3 0.120 4.081 3.960 0.002 0.000 0.246 134 G C 0.091 174.980 174.900 -0.018 0.000 1.034 134 G CA -0.431 44.655 45.100 -0.023 0.000 0.818 134 G HN -0.136 nan 8.290 nan 0.000 0.359 135 K N 0.487 120.849 120.400 -0.063 0.000 2.380 135 K HA 0.571 4.892 4.320 0.002 0.000 0.243 135 K C -0.341 176.080 176.600 -0.299 0.000 1.071 135 K CA -0.754 55.478 56.287 -0.091 0.000 0.942 135 K CB 1.049 33.499 32.500 -0.084 0.000 1.324 135 K HN 0.031 nan 8.250 nan 0.000 0.517 136 E N 1.055 120.999 120.200 -0.426 0.000 2.409 136 E HA 0.016 4.367 4.350 0.002 0.000 0.257 136 E C -1.839 174.216 176.600 -0.907 0.000 1.150 136 E CA -1.175 54.659 56.400 -0.944 0.000 0.942 136 E CB -0.035 29.369 29.700 -0.494 0.000 0.979 136 E HN 0.205 nan 8.360 nan 0.000 0.447 137 P HA -0.145 nan 4.420 nan 0.000 0.216 137 P C -0.509 176.333 177.300 -0.764 0.000 1.150 137 P CA 1.652 64.082 63.100 -1.116 0.000 0.843 137 P CB 0.188 30.846 31.700 -1.738 0.000 0.787 138 N N -2.912 115.347 118.700 -0.734 0.000 3.316 138 N HA 0.096 4.837 4.740 0.002 0.000 0.300 138 N C -0.446 175.019 175.510 -0.075 0.000 1.567 138 N CA -0.783 52.062 53.050 -0.341 0.000 0.821 138 N CB -0.529 37.695 38.487 -0.438 0.000 1.748 138 N HN -0.272 nan 8.380 nan 0.000 0.603 139 N N -1.374 117.377 118.700 0.085 0.000 2.279 139 N HA 0.131 4.872 4.740 0.002 0.000 0.226 139 N C -1.011 174.810 175.510 0.518 0.000 1.126 139 N CA -0.457 52.771 53.050 0.297 0.000 0.846 139 N CB -0.320 38.289 38.487 0.202 0.000 1.050 139 N HN 0.415 nan 8.380 nan 0.000 0.502 140 W N 1.107 122.562 121.300 0.257 0.000 2.112 140 W HA 0.590 5.252 4.660 0.002 0.000 0.349 140 W C 1.042 177.593 176.519 0.053 0.000 1.289 140 W CA -0.796 56.637 57.345 0.147 0.000 1.256 140 W CB 0.145 29.651 29.460 0.076 0.000 1.148 140 W HN 0.077 nan 8.180 nan 0.000 0.590 141 G N -0.042 108.899 108.800 0.236 0.000 2.473 141 G HA2 0.706 4.667 3.960 0.002 0.000 0.321 141 G HA3 0.706 4.667 3.960 0.002 0.000 0.321 141 G C -1.323 173.507 174.900 -0.116 0.000 1.200 141 G CA -0.855 44.266 45.100 0.035 0.000 0.963 141 G HN 0.593 nan 8.290 nan 0.000 0.483 142 A N 0.149 122.844 122.820 -0.208 0.000 2.279 142 A HA 0.700 5.022 4.320 0.002 0.000 0.303 142 A C 1.635 179.060 177.584 -0.265 0.000 1.108 142 A CA 0.379 52.234 52.037 -0.302 0.000 0.830 142 A CB 0.936 19.790 19.000 -0.242 0.000 1.106 142 A HN 1.692 nan 8.150 nan 0.000 0.493 143 A N 0.517 123.038 122.820 -0.498 0.000 1.908 143 A HA 0.000 4.321 4.320 0.002 0.000 0.218 143 A C 0.617 178.050 177.584 -0.251 0.000 1.181 143 A CA 1.529 53.266 52.037 -0.500 0.000 0.627 143 A CB -0.610 17.876 19.000 -0.858 0.000 0.818 143 A HN 0.758 nan 8.150 nan 0.000 0.445 144 F N 0.722 120.745 119.950 0.121 0.000 2.987 144 F HA 0.503 5.031 4.527 0.002 0.000 0.302 144 F C 0.616 176.486 175.800 0.117 0.000 1.221 144 F CA -0.277 57.813 58.000 0.151 0.000 1.307 144 F CB -1.110 37.990 39.000 0.166 0.000 1.108 144 F HN 0.040 nan 8.300 nan 0.000 0.521 145 S N -0.496 115.321 115.700 0.194 0.000 3.425 145 S HA 0.333 4.805 4.470 0.002 0.000 0.815 145 S C 0.273 174.928 174.600 0.092 0.000 1.102 145 S CA -0.329 57.960 58.200 0.148 0.000 1.114 145 S CB -1.018 62.279 63.200 0.161 0.000 0.716 145 S HN 1.676 nan 8.310 nan 0.000 0.321 146 G N 1.010 109.859 108.800 0.081 0.000 2.741 146 G HA2 0.110 4.072 3.960 0.002 0.000 0.222 146 G HA3 0.110 4.072 3.960 0.002 0.000 0.222 146 G C 0.064 174.715 174.900 -0.415 0.000 1.364 146 G CA 0.617 45.694 45.100 -0.039 0.000 0.866 146 G HN 2.117 nan 8.290 nan 0.000 0.555 147 S N -0.527 114.694 115.700 -0.799 0.000 2.593 147 S HA 0.580 5.051 4.470 0.002 0.000 0.269 147 S C 1.553 175.858 174.600 -0.492 0.000 1.334 147 S CA 0.756 58.375 58.200 -0.968 0.000 1.015 147 S CB 1.145 63.918 63.200 -0.711 0.000 0.912 147 S HN 2.206 nan 8.310 nan 0.000 0.541 148 A N 2.949 125.455 122.820 -0.523 0.000 2.275 148 A HA 0.299 4.620 4.320 0.002 0.000 0.212 148 A C -0.322 176.555 177.584 -1.178 0.000 1.201 148 A CA -0.467 51.025 52.037 -0.910 0.000 0.843 148 A CB -0.196 18.432 19.000 -0.620 0.000 0.873 148 A HN 0.764 nan 8.150 nan 0.000 0.492 149 W N -0.559 120.505 121.300 -0.394 0.000 2.532 149 W HA 0.597 5.258 4.660 0.002 0.000 0.321 149 W C -0.075 176.501 176.519 0.095 0.000 1.037 149 W CA -0.692 56.565 57.345 -0.147 0.000 1.220 149 W CB 1.210 30.587 29.460 -0.138 0.000 1.361 149 W HN 0.071 nan 8.180 nan 0.000 0.468 150 Q N 3.222 123.105 119.800 0.139 0.000 2.333 150 Q HA 0.269 4.611 4.340 0.002 0.000 0.265 150 Q C -1.378 174.651 176.000 0.047 0.000 0.989 150 Q CA -1.061 54.721 55.803 -0.035 0.000 0.842 150 Q CB 0.823 29.179 28.738 -0.637 0.000 1.262 150 Q HN 0.420 nan 8.270 nan 0.000 0.451 151 Y N 2.912 123.152 120.300 -0.100 0.000 2.425 151 Y HA 0.394 4.945 4.550 0.002 0.000 0.331 151 Y C -0.793 175.097 175.900 -0.016 0.000 1.157 151 Y CA -0.004 57.841 58.100 -0.425 0.000 1.372 151 Y CB 0.942 39.080 38.460 -0.537 0.000 1.253 151 Y HN 0.654 nan 8.280 nan 0.000 0.536 152 D N 4.800 124.752 120.400 -0.746 0.000 2.542 152 D HA 0.108 4.750 4.640 0.002 0.000 0.252 152 D C 0.570 176.386 176.300 -0.807 0.000 1.222 152 D CA -0.374 53.371 54.000 -0.426 0.000 0.895 152 D CB 0.871 41.794 40.800 0.206 0.000 1.207 152 D HN 0.806 nan 8.370 nan 0.000 0.558 153 E N 3.681 123.473 120.200 -0.680 0.000 2.160 153 E HA -0.224 4.127 4.350 0.002 0.000 0.195 153 E C 1.404 177.894 176.600 -0.184 0.000 0.991 153 E CA 0.763 56.953 56.400 -0.350 0.000 0.810 153 E CB -0.093 29.570 29.700 -0.063 0.000 0.742 153 E HN 0.493 nan 8.360 nan 0.000 0.466 154 M N 1.002 120.497 119.600 -0.176 0.000 2.089 154 M HA -0.159 4.322 4.480 0.002 0.000 0.257 154 M C 2.156 178.360 176.300 -0.160 0.000 1.071 154 M CA 2.726 57.937 55.300 -0.148 0.000 1.096 154 M CB -0.562 31.936 32.600 -0.170 0.000 1.330 154 M HN 0.423 nan 8.290 nan 0.000 0.403 155 T N -5.403 109.028 114.554 -0.206 0.000 3.010 155 T HA 0.136 4.488 4.350 0.002 0.000 0.257 155 T C 0.312 174.971 174.700 -0.070 0.000 1.020 155 T CA 0.332 62.326 62.100 -0.176 0.000 0.938 155 T CB 0.268 68.947 68.868 -0.316 0.000 1.049 155 T HN 0.349 nan 8.240 nan 0.000 0.522 156 D N 0.958 121.319 120.400 -0.066 0.000 2.775 156 D HA -0.134 4.507 4.640 0.002 0.000 0.235 156 D C -0.307 176.143 176.300 0.249 0.000 1.120 156 D CA 0.815 54.906 54.000 0.152 0.000 0.708 156 D CB -1.216 39.685 40.800 0.169 0.000 1.084 156 D HN 0.789 nan 8.370 nan 0.000 0.434 157 E N -1.133 119.176 120.200 0.181 0.000 2.456 157 E HA 0.526 4.878 4.350 0.002 0.000 0.276 157 E C -0.922 175.961 176.600 0.472 0.000 0.981 157 E CA -0.896 55.750 56.400 0.410 0.000 0.814 157 E CB 1.208 31.167 29.700 0.431 0.000 1.382 157 E HN 0.038 nan 8.360 nan 0.000 0.459 158 Y N -0.003 120.613 120.300 0.528 0.000 2.468 158 Y HA 0.349 4.900 4.550 0.002 0.000 0.342 158 Y C -0.474 175.743 175.900 0.528 0.000 1.021 158 Y CA -0.951 57.451 58.100 0.504 0.000 1.079 158 Y CB 1.036 39.738 38.460 0.402 0.000 1.226 158 Y HN 0.404 nan 8.280 nan 0.000 0.460 159 Y N 0.459 120.906 120.300 0.244 0.000 2.457 159 Y HA 0.752 5.303 4.550 0.002 0.000 0.333 159 Y C -1.224 174.649 175.900 -0.045 0.000 1.119 159 Y CA -1.784 56.146 58.100 -0.282 0.000 1.143 159 Y CB 0.823 38.671 38.460 -1.019 0.000 1.230 159 Y HN 0.509 nan 8.280 nan 0.000 0.469 160 L N 4.998 126.127 121.223 -0.158 0.000 2.292 160 L HA 0.379 4.720 4.340 0.002 0.000 0.284 160 L C -0.703 176.032 176.870 -0.224 0.000 1.065 160 L CA -0.220 54.253 54.840 -0.612 0.000 0.806 160 L CB 0.316 41.910 42.059 -0.776 0.000 1.175 160 L HN 0.882 nan 8.230 nan 0.000 0.431 161 H N 5.172 124.008 119.070 -0.390 0.000 3.108 161 H HA 0.251 4.809 4.556 0.002 0.000 0.329 161 H C -0.212 174.906 175.328 -0.350 0.000 0.978 161 H CA -0.774 55.134 56.048 -0.233 0.000 1.413 161 H CB 0.482 30.164 29.762 -0.133 0.000 1.670 161 H HN 0.672 nan 8.280 nan 0.000 0.512 162 L N 1.710 122.683 121.223 -0.416 0.000 2.313 162 L HA 0.024 4.365 4.340 0.002 0.000 0.214 162 L C 0.395 176.726 176.870 -0.899 0.000 1.119 162 L CA 0.949 55.370 54.840 -0.698 0.000 0.809 162 L CB -0.114 41.448 42.059 -0.828 0.000 0.933 162 L HN 0.291 nan 8.230 nan 0.000 0.449 163 F N -0.976 118.795 119.950 -0.299 0.000 2.861 163 F HA 0.211 4.739 4.527 0.002 0.000 0.222 163 F C 1.460 177.231 175.800 -0.049 0.000 1.320 163 F CA -0.581 57.188 58.000 -0.385 0.000 0.960 163 F CB -0.401 38.358 39.000 -0.401 0.000 2.058 163 F HN -0.254 nan 8.300 nan 0.000 0.528 164 S N 0.312 116.227 115.700 0.357 0.000 2.614 164 S HA 0.172 4.643 4.470 0.002 0.000 0.265 164 S C 0.682 175.256 174.600 -0.044 0.000 1.303 164 S CA -0.612 57.766 58.200 0.297 0.000 1.000 164 S CB 0.886 64.304 63.200 0.363 0.000 0.935 164 S HN 0.485 nan 8.310 nan 0.000 0.551 165 K N 0.897 121.068 120.400 -0.383 0.000 2.160 165 K HA -0.121 4.200 4.320 0.002 0.000 0.206 165 K C 1.386 177.862 176.600 -0.207 0.000 1.047 165 K CA 1.529 57.394 56.287 -0.705 0.000 0.930 165 K CB -0.267 32.022 32.500 -0.351 0.000 0.720 165 K HN 0.582 nan 8.250 nan 0.000 0.450 166 K N 0.849 121.200 120.400 -0.081 0.000 2.476 166 K HA 0.013 4.335 4.320 0.002 0.000 0.196 166 K C 0.079 176.660 176.600 -0.032 0.000 1.025 166 K CA 0.290 56.546 56.287 -0.052 0.000 1.138 166 K CB 0.352 32.847 32.500 -0.007 0.000 0.860 166 K HN 0.174 nan 8.250 nan 0.000 0.515 167 Q N 1.398 121.202 119.800 0.006 0.000 3.075 167 Q HA 0.160 4.501 4.340 0.002 0.000 0.318 167 Q C -2.625 173.442 176.000 0.112 0.000 0.907 167 Q CA -1.762 54.093 55.803 0.087 0.000 0.882 167 Q CB 1.476 30.259 28.738 0.075 0.000 1.386 167 Q HN 0.054 nan 8.270 nan 0.000 0.408 168 P HA 0.028 nan 4.420 nan 0.000 0.271 168 P C -0.661 176.854 177.300 0.357 0.000 1.216 168 P CA -0.074 63.095 63.100 0.115 0.000 0.771 168 P CB 1.048 32.451 31.700 -0.495 0.000 0.864 169 D N 1.937 122.527 120.400 0.318 0.000 2.389 169 D HA 0.200 4.841 4.640 0.002 0.000 0.247 169 D C 0.377 176.820 176.300 0.238 0.000 1.128 169 D CA 0.122 54.300 54.000 0.297 0.000 0.884 169 D CB 0.249 41.145 40.800 0.160 0.000 1.194 169 D HN 0.246 nan 8.370 nan 0.000 0.441 170 L N 2.339 123.653 121.223 0.151 0.000 2.417 170 L HA 0.187 4.528 4.340 0.002 0.000 0.268 170 L C 0.546 177.438 176.870 0.036 0.000 1.158 170 L CA -0.431 54.344 54.840 -0.108 0.000 0.819 170 L CB 0.519 42.538 42.059 -0.068 0.000 1.112 170 L HN 0.370 nan 8.230 nan 0.000 0.458 171 N N 1.188 119.812 118.700 -0.128 0.000 2.500 171 N HA 0.081 4.823 4.740 0.002 0.000 0.236 171 N C 0.039 175.463 175.510 -0.144 0.000 1.022 171 N CA -0.231 52.809 53.050 -0.017 0.000 0.935 171 N CB 0.445 38.933 38.487 0.001 0.000 1.147 171 N HN 0.391 nan 8.380 nan 0.000 0.512 172 W N 1.272 122.477 121.300 -0.160 0.000 2.937 172 W HA 0.097 4.759 4.660 0.002 0.000 0.245 172 W C 0.775 177.074 176.519 -0.367 0.000 1.306 172 W CA -0.039 57.108 57.345 -0.329 0.000 1.470 172 W CB 0.398 29.646 29.460 -0.353 0.000 1.132 172 W HN 0.515 nan 8.180 nan 0.000 0.675 173 D N -0.537 119.908 120.400 0.074 0.000 2.363 173 D HA -0.068 4.573 4.640 0.002 0.000 0.226 173 D C 0.290 176.585 176.300 -0.008 0.000 1.020 173 D CA 0.710 54.788 54.000 0.132 0.000 0.892 173 D CB -0.260 40.658 40.800 0.198 0.000 0.900 173 D HN 0.038 nan 8.370 nan 0.000 0.531 174 N N 1.874 120.481 118.700 -0.156 0.000 2.437 174 N HA -0.041 4.700 4.740 0.002 0.000 0.259 174 N C 1.110 176.417 175.510 -0.339 0.000 0.983 174 N CA -0.131 52.786 53.050 -0.221 0.000 0.937 174 N CB 1.336 39.645 38.487 -0.297 0.000 1.122 174 N HN -0.077 nan 8.380 nan 0.000 0.499 175 E N 4.171 124.229 120.200 -0.236 0.000 2.347 175 E HA -0.148 4.203 4.350 0.002 0.000 0.196 175 E C 0.304 176.695 176.600 -0.348 0.000 1.008 175 E CA 1.085 57.331 56.400 -0.257 0.000 0.852 175 E CB 0.068 29.702 29.700 -0.111 0.000 0.783 175 E HN 0.557 nan 8.360 nan 0.000 0.505 176 K N 0.654 120.836 120.400 -0.362 0.000 2.057 176 K HA -0.030 4.291 4.320 0.002 0.000 0.206 176 K C 2.300 178.515 176.600 -0.642 0.000 1.050 176 K CA 1.305 57.366 56.287 -0.375 0.000 0.935 176 K CB -0.027 32.313 32.500 -0.267 0.000 0.715 176 K HN -0.044 nan 8.250 nan 0.000 0.439 177 V N 1.700 121.038 119.914 -0.960 0.000 2.343 177 V HA -0.238 3.884 4.120 0.002 0.000 0.247 177 V C 2.211 177.620 176.094 -1.141 0.000 1.051 177 V CA 1.666 63.212 62.300 -1.256 0.000 1.036 177 V CB -0.450 30.595 31.823 -1.296 0.000 0.654 177 V HN 0.283 nan 8.190 nan 0.000 0.451 178 R N -0.523 119.317 120.500 -1.100 0.000 2.075 178 R HA -0.178 4.164 4.340 0.002 0.000 0.232 178 R C 2.367 177.891 176.300 -1.294 0.000 1.126 178 R CA 1.383 56.688 56.100 -1.325 0.000 0.963 178 R CB -0.340 29.427 30.300 -0.888 0.000 0.858 178 R HN 0.420 nan 8.270 nan 0.000 0.435 179 Q N 0.847 120.215 119.800 -0.720 0.000 2.084 179 Q HA -0.150 4.192 4.340 0.002 0.000 0.202 179 Q C 1.595 177.418 176.000 -0.295 0.000 0.978 179 Q CA 1.612 57.191 55.803 -0.373 0.000 0.844 179 Q CB -0.115 28.512 28.738 -0.185 0.000 0.898 179 Q HN 0.202 nan 8.270 nan 0.000 0.426 180 D N -1.159 119.024 120.400 -0.362 0.000 2.117 180 D HA -0.120 4.522 4.640 0.002 0.000 0.197 180 D C 1.807 178.042 176.300 -0.107 0.000 0.987 180 D CA 0.991 54.880 54.000 -0.185 0.000 0.829 180 D CB -0.027 40.583 40.800 -0.316 0.000 0.961 180 D HN 0.090 nan 8.370 nan 0.000 0.460 181 V N 0.977 120.687 119.914 -0.341 0.000 2.332 181 V HA -0.262 3.859 4.120 0.002 0.000 0.248 181 V C 2.174 178.228 176.094 -0.066 0.000 1.055 181 V CA 1.347 63.489 62.300 -0.263 0.000 1.038 181 V CB -0.600 30.936 31.823 -0.479 0.000 0.651 181 V HN 0.186 nan 8.190 nan 0.000 0.450 182 Y N 0.379 120.645 120.300 -0.056 0.000 2.242 182 Y HA -0.156 4.395 4.550 0.002 0.000 0.291 182 Y C 2.549 178.498 175.900 0.082 0.000 1.137 182 Y CA 1.007 59.122 58.100 0.024 0.000 1.181 182 Y CB -0.854 37.623 38.460 0.028 0.000 0.989 182 Y HN 0.383 nan 8.280 nan 0.000 0.527 183 E N -0.169 120.153 120.200 0.203 0.000 2.051 183 E HA -0.232 4.119 4.350 0.002 0.000 0.192 183 E C 2.336 179.061 176.600 0.209 0.000 0.991 183 E CA 1.352 57.866 56.400 0.191 0.000 0.799 183 E CB -0.167 29.619 29.700 0.144 0.000 0.748 183 E HN 0.261 nan 8.360 nan 0.000 0.449 184 M N 0.274 119.978 119.600 0.172 0.000 2.159 184 M HA -0.174 4.307 4.480 0.002 0.000 0.263 184 M C 1.964 178.455 176.300 0.319 0.000 1.063 184 M CA 1.485 56.890 55.300 0.175 0.000 1.110 184 M CB -0.316 32.310 32.600 0.044 0.000 1.374 184 M HN 0.226 nan 8.290 nan 0.000 0.411 185 M N 0.103 119.866 119.600 0.273 0.000 2.099 185 M HA -0.217 4.264 4.480 0.002 0.000 0.262 185 M C 1.976 178.519 176.300 0.404 0.000 1.067 185 M CA 1.755 57.275 55.300 0.368 0.000 1.124 185 M CB -0.372 32.356 32.600 0.215 0.000 1.353 185 M HN 0.181 nan 8.290 nan 0.000 0.410 186 K N -0.264 120.314 120.400 0.296 0.000 2.152 186 K HA -0.178 4.143 4.320 0.002 0.000 0.206 186 K C 1.741 178.445 176.600 0.174 0.000 1.048 186 K CA 1.395 57.812 56.287 0.217 0.000 0.933 186 K CB -0.409 32.258 32.500 0.279 0.000 0.721 186 K HN 0.207 nan 8.250 nan 0.000 0.447 187 F N 0.276 120.268 119.950 0.071 0.000 2.069 187 F HA -0.243 4.286 4.527 0.002 0.000 0.298 187 F C 1.582 177.311 175.800 -0.118 0.000 1.113 187 F CA 1.608 59.558 58.000 -0.084 0.000 1.214 187 F CB -0.354 38.512 39.000 -0.224 0.000 0.978 187 F HN 0.043 nan 8.300 nan 0.000 0.474 188 W N 0.397 121.779 121.300 0.136 0.000 2.436 188 W HA -0.023 4.639 4.660 0.002 0.000 0.284 188 W C 2.219 178.690 176.519 -0.081 0.000 1.225 188 W CA 0.690 58.036 57.345 0.003 0.000 1.271 188 W CB -0.470 29.142 29.460 0.253 0.000 1.114 188 W HN 0.033 nan 8.180 nan 0.000 0.559 189 L N 0.035 121.301 121.223 0.071 0.000 2.093 189 L HA -0.150 4.191 4.340 0.002 0.000 0.208 189 L C 2.352 179.127 176.870 -0.160 0.000 1.085 189 L CA 0.960 55.655 54.840 -0.241 0.000 0.755 189 L CB -0.575 40.992 42.059 -0.819 0.000 0.904 189 L HN -0.103 nan 8.230 nan 0.000 0.435 190 E N 0.216 120.367 120.200 -0.083 0.000 2.268 190 E HA -0.135 4.217 4.350 0.002 0.000 0.195 190 E C 1.878 178.469 176.600 -0.015 0.000 0.995 190 E CA 0.687 57.090 56.400 0.004 0.000 0.836 190 E CB -0.003 29.691 29.700 -0.011 0.000 0.763 190 E HN 0.334 nan 8.360 nan 0.000 0.491 191 K N -0.509 119.861 120.400 -0.050 0.000 2.432 191 K HA 0.042 4.363 4.320 0.002 0.000 0.196 191 K C 1.266 177.983 176.600 0.195 0.000 1.038 191 K CA 0.777 57.103 56.287 0.067 0.000 0.986 191 K CB 0.209 32.789 32.500 0.133 0.000 0.782 191 K HN 0.237 nan 8.250 nan 0.000 0.485 192 G N 2.140 111.047 108.800 0.177 0.000 2.138 192 G HA2 -0.208 3.754 3.960 0.002 0.000 0.193 192 G HA3 -0.208 3.754 3.960 0.002 0.000 0.193 192 G C 0.233 175.288 174.900 0.258 0.000 0.998 192 G CA 0.110 45.342 45.100 0.219 0.000 0.668 192 G HN 0.387 nan 8.290 nan 0.000 0.516 193 I N -2.276 118.423 120.570 0.215 0.000 2.938 193 I HA 0.482 4.654 4.170 0.002 0.000 0.285 193 I C 0.421 176.592 176.117 0.089 0.000 1.182 193 I CA -0.126 61.271 61.300 0.163 0.000 1.388 193 I CB 0.646 38.705 38.000 0.099 0.000 1.390 193 I HN -0.041 nan 8.210 nan 0.000 0.600 194 D N 3.310 123.767 120.400 0.096 0.000 2.402 194 D HA 0.335 4.977 4.640 0.002 0.000 0.216 194 D C 0.477 176.861 176.300 0.140 0.000 1.128 194 D CA 0.210 54.282 54.000 0.121 0.000 0.833 194 D CB 1.084 41.951 40.800 0.110 0.000 0.971 194 D HN 0.901 nan 8.370 nan 0.000 0.503 195 G N 0.368 109.142 108.800 -0.043 0.000 2.316 195 G HA2 0.360 4.322 3.960 0.002 0.000 0.296 195 G HA3 0.360 4.322 3.960 0.002 0.000 0.296 195 G C -2.137 172.599 174.900 -0.274 0.000 1.399 195 G CA -0.863 44.191 45.100 -0.076 0.000 0.833 195 G HN -0.037 nan 8.290 nan 0.000 0.565 196 F N 0.476 120.439 119.950 0.021 0.000 2.561 196 F HA 0.699 5.227 4.527 0.002 0.000 0.313 196 F C 0.205 175.933 175.800 -0.120 0.000 1.126 196 F CA -0.995 56.994 58.000 -0.017 0.000 0.918 196 F CB 2.470 41.462 39.000 -0.013 0.000 1.199 196 F HN 0.346 nan 8.300 nan 0.000 0.444 197 R N 4.837 125.371 120.500 0.057 0.000 2.294 197 R HA 0.540 4.882 4.340 0.002 0.000 0.319 197 R C -1.219 175.034 176.300 -0.077 0.000 0.984 197 R CA -0.418 55.532 56.100 -0.249 0.000 0.861 197 R CB 1.012 30.857 30.300 -0.758 0.000 1.104 197 R HN 0.770 nan 8.270 nan 0.000 0.451 198 M N 3.323 122.849 119.600 -0.124 0.000 2.088 198 M HA 0.180 4.661 4.480 0.002 0.000 0.346 198 M C -0.292 175.967 176.300 -0.068 0.000 1.111 198 M CA -0.790 54.455 55.300 -0.093 0.000 1.017 198 M CB 1.291 33.803 32.600 -0.145 0.000 1.568 198 M HN 0.382 nan 8.290 nan 0.000 0.445 199 D N 2.984 123.384 120.400 0.001 0.000 2.450 199 D HA 0.162 4.803 4.640 0.002 0.000 0.247 199 D C 0.820 177.047 176.300 -0.121 0.000 1.162 199 D CA 0.336 54.339 54.000 0.005 0.000 0.879 199 D CB 0.766 41.637 40.800 0.119 0.000 1.163 199 D HN 0.614 nan 8.370 nan 0.000 0.472 200 V N 2.326 122.111 119.914 -0.214 0.000 5.114 200 V HA -0.333 3.788 4.120 0.002 0.000 0.239 200 V C 1.026 176.951 176.094 -0.281 0.000 0.680 200 V CA 1.183 63.220 62.300 -0.440 0.000 0.660 200 V CB -2.366 28.955 31.823 -0.837 0.000 0.454 200 V HN 0.561 nan 8.190 nan 0.000 0.752 201 I N -0.152 120.295 120.570 -0.205 0.000 2.700 201 I HA -0.064 4.108 4.170 0.002 0.000 0.261 201 I C 1.950 177.982 176.117 -0.142 0.000 1.219 201 I CA 1.541 62.719 61.300 -0.204 0.000 1.463 201 I CB -1.153 36.703 38.000 -0.241 0.000 1.092 201 I HN 0.781 nan 8.210 nan 0.000 0.452 202 N N 0.263 118.937 118.700 -0.043 0.000 2.398 202 N HA -0.072 4.669 4.740 0.002 0.000 0.188 202 N C 0.949 176.677 175.510 0.364 0.000 1.122 202 N CA 0.405 53.507 53.050 0.087 0.000 0.866 202 N CB -0.437 38.084 38.487 0.056 0.000 0.970 202 N HN 0.314 nan 8.380 nan 0.000 0.462 203 F N 0.692 120.653 119.950 0.018 0.000 2.746 203 F HA 0.417 4.946 4.527 0.002 0.000 0.297 203 F C 1.856 177.682 175.800 0.044 0.000 1.113 203 F CA -1.077 56.993 58.000 0.115 0.000 1.367 203 F CB -0.186 38.854 39.000 0.067 0.000 1.111 203 F HN -0.042 nan 8.300 nan 0.000 0.590 204 I N -1.121 119.520 120.570 0.118 0.000 2.567 204 I HA -0.183 3.989 4.170 0.002 0.000 0.257 204 I C 0.906 177.057 176.117 0.058 0.000 1.184 204 I CA 0.995 62.229 61.300 -0.110 0.000 1.451 204 I CB -0.052 37.591 38.000 -0.594 0.000 1.089 204 I HN -0.059 nan 8.210 nan 0.000 0.441 205 S N 0.739 116.536 115.700 0.162 0.000 2.498 205 S HA 0.392 4.863 4.470 0.002 0.000 0.324 205 S C -0.372 174.362 174.600 0.224 0.000 1.071 205 S CA -0.749 57.600 58.200 0.249 0.000 1.113 205 S CB 0.421 63.713 63.200 0.154 0.000 0.976 205 S HN -0.038 nan 8.310 nan 0.000 0.462 206 K N 2.566 123.126 120.400 0.267 0.000 2.098 206 K HA 0.346 4.668 4.320 0.002 0.000 0.258 206 K C 0.008 176.763 176.600 0.258 0.000 0.973 206 K CA -0.598 55.869 56.287 0.299 0.000 0.898 206 K CB 0.781 33.491 32.500 0.350 0.000 1.057 206 K HN 0.653 nan 8.250 nan 0.000 0.447 207 E N 2.029 122.396 120.200 0.278 0.000 2.324 207 E HA -0.071 4.280 4.350 0.002 0.000 0.271 207 E C -0.546 176.182 176.600 0.213 0.000 1.028 207 E CA -0.103 56.432 56.400 0.225 0.000 0.890 207 E CB 0.593 30.451 29.700 0.263 0.000 1.004 207 E HN 0.377 nan 8.360 nan 0.000 0.431 208 E N 2.617 122.911 120.200 0.157 0.000 2.608 208 E HA -0.132 4.219 4.350 0.002 0.000 0.259 208 E C 0.599 177.266 176.600 0.111 0.000 0.951 208 E CA 1.352 57.830 56.400 0.130 0.000 0.945 208 E CB 0.277 30.037 29.700 0.099 0.000 0.916 208 E HN 0.916 nan 8.360 nan 0.000 0.477 209 G N 3.693 112.551 108.800 0.097 0.000 2.199 209 G HA2 -0.278 3.683 3.960 0.002 0.000 0.254 209 G HA3 -0.278 3.683 3.960 0.002 0.000 0.254 209 G C 0.342 175.257 174.900 0.025 0.000 0.982 209 G CA -0.051 45.081 45.100 0.052 0.000 0.632 209 G HN 0.566 nan 8.290 nan 0.000 0.529 210 L N -0.269 121.005 121.223 0.085 0.000 3.943 210 L HA -0.103 4.238 4.340 0.002 0.000 0.529 210 L C -1.677 175.116 176.870 -0.128 0.000 1.173 210 L CA 0.928 55.773 54.840 0.008 0.000 0.737 210 L CB -2.281 39.704 42.059 -0.123 0.000 1.321 210 L HN 0.318 nan 8.230 nan 0.000 0.794 211 P HA 0.151 nan 4.420 nan 0.000 0.268 211 P C 0.550 177.786 177.300 -0.106 0.000 1.205 211 P CA 0.089 63.090 63.100 -0.165 0.000 0.771 211 P CB 0.598 32.135 31.700 -0.272 0.000 0.858 212 T N 1.693 116.213 114.554 -0.056 0.000 2.926 212 T HA 0.163 4.514 4.350 0.002 0.000 0.307 212 T C 0.140 174.927 174.700 0.145 0.000 1.059 212 T CA -0.213 61.924 62.100 0.061 0.000 1.122 212 T CB 0.203 69.074 68.868 0.004 0.000 0.972 212 T HN 0.291 nan 8.240 nan 0.000 0.545 213 V N 4.894 124.971 119.914 0.272 0.000 2.427 213 V HA 0.290 4.411 4.120 0.002 0.000 0.268 213 V C 0.664 176.840 176.094 0.137 0.000 1.046 213 V CA -1.035 61.414 62.300 0.248 0.000 0.970 213 V CB 0.384 32.350 31.823 0.239 0.000 1.001 213 V HN 0.857 nan 8.190 nan 0.000 0.476 214 E N 3.613 123.878 120.200 0.109 0.000 2.734 214 E HA 0.071 4.423 4.350 0.002 0.000 0.235 214 E C 0.007 176.637 176.600 0.050 0.000 1.107 214 E CA 0.516 56.954 56.400 0.063 0.000 0.951 214 E CB -0.065 29.666 29.700 0.053 0.000 0.955 214 E HN 0.806 nan 8.360 nan 0.000 0.515 215 T N 1.465 116.045 114.554 0.043 0.000 2.802 215 T HA 0.237 4.588 4.350 0.002 0.000 0.311 215 T C -0.793 173.920 174.700 0.021 0.000 1.405 215 T CA -0.624 61.496 62.100 0.034 0.000 1.016 215 T CB 1.556 70.451 68.868 0.045 0.000 1.352 215 T HN 0.376 nan 8.240 nan 0.000 0.498 216 E N 1.051 121.260 120.200 0.015 0.000 2.585 216 E HA 0.295 4.646 4.350 0.002 0.000 0.206 216 E C 0.113 176.715 176.600 0.003 0.000 1.007 216 E CA -0.124 56.280 56.400 0.006 0.000 1.028 216 E CB 0.303 30.005 29.700 0.005 0.000 1.087 216 E HN 0.469 nan 8.360 nan 0.000 0.455 217 E N 0.009 120.213 120.200 0.007 0.000 2.342 217 E HA 0.056 4.407 4.350 0.002 0.000 0.257 217 E C 0.349 176.938 176.600 -0.018 0.000 1.150 217 E CA -0.038 56.363 56.400 0.001 0.000 0.926 217 E CB 1.012 30.721 29.700 0.015 0.000 1.074 217 E HN 0.137 nan 8.360 nan 0.000 0.449 218 E N 0.437 120.619 120.200 -0.030 0.000 2.030 218 E HA 0.015 4.366 4.350 0.002 0.000 0.189 218 E C 1.148 177.679 176.600 -0.115 0.000 0.974 218 E CA 1.075 57.440 56.400 -0.058 0.000 0.807 218 E CB -0.291 29.381 29.700 -0.048 0.000 0.771 218 E HN 0.584 nan 8.360 nan 0.000 0.451 219 G N -0.789 107.928 108.800 -0.138 0.000 3.329 219 G HA2 0.208 4.169 3.960 0.002 0.000 0.180 219 G HA3 0.208 4.169 3.960 0.002 0.000 0.180 219 G C -0.875 173.828 174.900 -0.330 0.000 1.640 219 G CA -0.431 44.476 45.100 -0.322 0.000 1.018 219 G HN 0.042 nan 8.290 nan 0.000 0.581 220 Y N 0.015 120.359 120.300 0.073 0.000 2.308 220 Y HA 0.470 5.021 4.550 0.002 0.000 0.329 220 Y C 0.634 176.592 175.900 0.097 0.000 1.111 220 Y CA -0.957 57.203 58.100 0.099 0.000 1.179 220 Y CB 1.543 40.063 38.460 0.099 0.000 1.201 220 Y HN 0.317 nan 8.280 nan 0.000 0.483 221 V N -0.966 119.113 119.914 0.275 0.000 3.001 221 V HA 0.621 4.742 4.120 0.002 0.000 0.314 221 V C 0.012 176.211 176.094 0.175 0.000 1.099 221 V CA -1.299 61.111 62.300 0.183 0.000 0.989 221 V CB 1.717 33.624 31.823 0.140 0.000 1.040 221 V HN 0.696 nan 8.190 nan 0.000 0.434 222 S N 1.309 117.069 115.700 0.100 0.000 2.537 222 S HA 0.423 4.895 4.470 0.002 0.000 0.286 222 S C 1.077 175.611 174.600 -0.110 0.000 1.299 222 S CA 0.392 58.618 58.200 0.043 0.000 1.067 222 S CB 0.416 63.667 63.200 0.086 0.000 0.864 222 S HN 1.614 nan 8.310 nan 0.000 0.494 223 G N 2.878 111.415 108.800 -0.439 0.000 3.605 223 G HA2 0.154 4.115 3.960 0.002 0.000 0.277 223 G HA3 0.154 4.115 3.960 0.002 0.000 0.277 223 G C 0.678 174.832 174.900 -1.243 0.000 1.093 223 G CA 0.136 44.596 45.100 -1.067 0.000 0.821 223 G HN 1.048 nan 8.290 nan 0.000 0.532 224 H N 0.368 118.745 119.070 -1.154 0.000 2.431 224 H HA -0.106 4.452 4.556 0.002 0.000 0.297 224 H C 2.049 176.559 175.328 -1.364 0.000 1.115 224 H CA 1.583 56.578 56.048 -1.755 0.000 1.277 224 H CB 0.005 29.190 29.762 -0.961 0.000 1.372 224 H HN 0.307 nan 8.280 nan 0.000 0.516 225 K N -0.040 119.423 120.400 -1.563 0.000 2.280 225 K HA -0.131 4.190 4.320 0.002 0.000 0.202 225 K C 0.693 176.691 176.600 -1.002 0.000 1.047 225 K CA 1.559 57.135 56.287 -1.186 0.000 0.942 225 K CB -0.082 31.738 32.500 -1.132 0.000 0.739 225 K HN 0.702 nan 8.250 nan 0.000 0.457 226 H N -1.531 117.130 119.070 -0.681 0.000 2.594 226 H HA 0.084 4.641 4.556 0.002 0.000 0.279 226 H C 0.469 175.675 175.328 -0.203 0.000 1.042 226 H CA 0.005 55.857 56.048 -0.325 0.000 1.177 226 H CB 0.262 30.004 29.762 -0.033 0.000 1.524 226 H HN 0.283 nan 8.280 nan 0.000 0.537 227 F N -3.897 115.879 119.950 -0.291 0.000 2.995 227 F HA 0.323 4.851 4.527 0.002 0.000 0.382 227 F C 1.280 176.903 175.800 -0.295 0.000 1.019 227 F CA -0.356 57.503 58.000 -0.235 0.000 1.078 227 F CB -0.136 38.687 39.000 -0.296 0.000 1.192 227 F HN -0.041 nan 8.300 nan 0.000 0.553 228 M N 1.392 120.648 119.600 -0.573 0.000 2.080 228 M HA -0.080 4.401 4.480 0.002 0.000 0.260 228 M C -0.302 175.983 176.300 -0.026 0.000 1.068 228 M CA 2.228 57.321 55.300 -0.345 0.000 1.109 228 M CB -0.275 32.059 32.600 -0.443 0.000 1.342 228 M HN 0.329 nan 8.290 nan 0.000 0.405 229 N N -0.178 118.503 118.700 -0.032 0.000 2.664 229 N HA 0.252 4.994 4.740 0.002 0.000 0.287 229 N C -0.483 175.032 175.510 0.008 0.000 1.869 229 N CA -0.320 52.766 53.050 0.060 0.000 0.832 229 N CB 0.988 39.535 38.487 0.101 0.000 1.293 229 N HN 0.228 nan 8.380 nan 0.000 0.498 230 G N 1.060 109.872 108.800 0.019 0.000 2.818 230 G HA2 -0.057 3.904 3.960 0.002 0.000 0.235 230 G HA3 -0.057 3.904 3.960 0.002 0.000 0.235 230 G C -1.222 173.673 174.900 -0.008 0.000 1.244 230 G CA -0.628 44.486 45.100 0.022 0.000 0.853 230 G HN 0.124 nan 8.290 nan 0.000 0.596 231 P HA -0.105 nan 4.420 nan 0.000 0.218 231 P C 0.793 178.051 177.300 -0.071 0.000 1.146 231 P CA 1.511 64.604 63.100 -0.012 0.000 0.820 231 P CB 0.089 31.800 31.700 0.020 0.000 0.778 232 N N -2.570 116.027 118.700 -0.172 0.000 2.238 232 N HA 0.113 4.854 4.740 0.002 0.000 0.235 232 N C 0.990 176.165 175.510 -0.559 0.000 1.209 232 N CA -0.297 52.495 53.050 -0.430 0.000 0.879 232 N CB -0.301 37.730 38.487 -0.759 0.000 1.136 232 N HN -0.046 nan 8.380 nan 0.000 0.517 233 I N 0.751 121.168 120.570 -0.254 0.000 2.264 233 I HA -0.251 3.920 4.170 0.002 0.000 0.248 233 I C 1.517 177.561 176.117 -0.121 0.000 1.111 233 I CA 1.962 63.167 61.300 -0.158 0.000 1.382 233 I CB -0.017 37.925 38.000 -0.096 0.000 1.060 233 I HN 0.251 nan 8.210 nan 0.000 0.418 234 H N -0.508 118.558 119.070 -0.005 0.000 2.436 234 H HA -0.076 4.481 4.556 0.002 0.000 0.294 234 H C 2.161 177.528 175.328 0.065 0.000 1.048 234 H CA 1.452 57.518 56.048 0.031 0.000 1.353 234 H CB -0.060 29.662 29.762 -0.067 0.000 1.414 234 H HN 0.280 nan 8.280 nan 0.000 0.536 235 K N 0.204 120.655 120.400 0.086 0.000 2.057 235 K HA -0.164 4.157 4.320 0.002 0.000 0.206 235 K C 1.161 177.923 176.600 0.270 0.000 1.050 235 K CA 1.265 57.626 56.287 0.123 0.000 0.935 235 K CB -0.027 32.469 32.500 -0.008 0.000 0.715 235 K HN 0.193 nan 8.250 nan 0.000 0.439 236 Y N 1.110 121.517 120.300 0.179 0.000 2.200 236 Y HA -0.080 4.471 4.550 0.002 0.000 0.290 236 Y C 2.005 178.006 175.900 0.168 0.000 1.137 236 Y CA 0.655 58.876 58.100 0.201 0.000 1.163 236 Y CB -0.570 37.977 38.460 0.145 0.000 0.988 236 Y HN 0.004 nan 8.280 nan 0.000 0.518 237 L N -0.996 120.390 121.223 0.272 0.000 2.201 237 L HA -0.209 4.133 4.340 0.002 0.000 0.212 237 L C 2.332 179.311 176.870 0.182 0.000 1.105 237 L CA 1.673 56.621 54.840 0.181 0.000 0.775 237 L CB -0.548 41.607 42.059 0.160 0.000 0.913 237 L HN 0.277 nan 8.230 nan 0.000 0.440 238 H N -0.034 119.116 119.070 0.133 0.000 2.448 238 H HA -0.122 4.435 4.556 0.002 0.000 0.292 238 H C 2.162 177.532 175.328 0.069 0.000 1.035 238 H CA 1.489 57.591 56.048 0.091 0.000 1.349 238 H CB 0.291 30.110 29.762 0.095 0.000 1.425 238 H HN 0.296 nan 8.280 nan 0.000 0.539 239 E N 0.078 120.299 120.200 0.035 0.000 2.047 239 E HA -0.215 4.136 4.350 0.002 0.000 0.191 239 E C 2.284 178.780 176.600 -0.172 0.000 0.987 239 E CA 1.177 57.565 56.400 -0.021 0.000 0.799 239 E CB -0.156 29.679 29.700 0.225 0.000 0.752 239 E HN 0.556 nan 8.360 nan 0.000 0.449 240 M N 0.758 120.300 119.600 -0.098 0.000 2.149 240 M HA -0.232 4.249 4.480 0.002 0.000 0.261 240 M C 1.965 178.077 176.300 -0.313 0.000 1.064 240 M CA 2.077 57.178 55.300 -0.331 0.000 1.102 240 M CB -0.237 32.379 32.600 0.026 0.000 1.369 240 M HN 0.098 nan 8.290 nan 0.000 0.408 241 N N -0.189 118.398 118.700 -0.189 0.000 2.106 241 N HA -0.180 4.561 4.740 0.002 0.000 0.188 241 N C 1.546 176.898 175.510 -0.264 0.000 1.029 241 N CA 1.640 54.587 53.050 -0.172 0.000 0.848 241 N CB 0.056 38.497 38.487 -0.076 0.000 1.007 241 N HN 0.393 nan 8.380 nan 0.000 0.423 242 E N 0.357 120.358 120.200 -0.332 0.000 2.051 242 E HA -0.180 4.172 4.350 0.002 0.000 0.192 242 E C 1.666 178.071 176.600 -0.325 0.000 0.991 242 E CA 0.962 57.187 56.400 -0.290 0.000 0.799 242 E CB -0.173 29.360 29.700 -0.277 0.000 0.748 242 E HN 0.527 nan 8.360 nan 0.000 0.449 243 E N 0.336 120.331 120.200 -0.341 0.000 2.046 243 E HA -0.077 4.274 4.350 0.002 0.000 0.190 243 E C 2.241 178.603 176.600 -0.398 0.000 0.982 243 E CA 0.886 57.106 56.400 -0.299 0.000 0.800 243 E CB 0.102 29.587 29.700 -0.359 0.000 0.756 243 E HN 0.125 nan 8.360 nan 0.000 0.449 244 V N 0.077 119.741 119.914 -0.416 0.000 3.097 244 V HA -0.053 4.068 4.120 0.002 0.000 0.223 244 V C 2.122 178.191 176.094 -0.041 0.000 1.199 244 V CA 0.050 62.263 62.300 -0.145 0.000 1.260 244 V CB -0.563 31.240 31.823 -0.034 0.000 1.155 244 V HN 0.046 nan 8.190 nan 0.000 0.509 245 L N 1.917 123.120 121.223 -0.034 0.000 2.064 245 L HA -0.214 4.127 4.340 0.002 0.000 0.216 245 L C 2.644 179.545 176.870 0.052 0.000 1.077 245 L CA 2.694 57.571 54.840 0.062 0.000 0.766 245 L CB -1.363 40.699 42.059 0.005 0.000 0.890 245 L HN 0.617 nan 8.230 nan 0.000 0.435 246 S N -2.634 113.007 115.700 -0.099 0.000 2.481 246 S HA -0.138 4.333 4.470 0.002 0.000 0.231 246 S C 1.708 176.335 174.600 0.044 0.000 0.996 246 S CA 0.680 58.857 58.200 -0.039 0.000 0.942 246 S CB -0.889 62.272 63.200 -0.065 0.000 0.768 246 S HN 0.622 nan 8.310 nan 0.000 0.520 247 H N -0.425 118.628 119.070 -0.028 0.000 2.529 247 H HA 0.197 4.755 4.556 0.002 0.000 0.277 247 H C -0.422 174.623 175.328 -0.471 0.000 0.999 247 H CA 0.396 56.264 56.048 -0.300 0.000 1.256 247 H CB 0.107 29.566 29.762 -0.505 0.000 1.402 247 H HN 0.451 nan 8.280 nan 0.000 0.566 248 Y N -0.188 120.222 120.300 0.184 0.000 2.499 248 Y HA 0.142 4.693 4.550 0.002 0.000 0.347 248 Y C -0.317 175.679 175.900 0.160 0.000 0.987 248 Y CA -1.690 56.506 58.100 0.159 0.000 1.044 248 Y CB 1.161 39.714 38.460 0.155 0.000 1.245 248 Y HN -0.114 nan 8.280 nan 0.000 0.461 249 D N 3.828 124.422 120.400 0.323 0.000 2.455 249 D HA 0.259 4.901 4.640 0.002 0.000 0.234 249 D C -0.573 175.996 176.300 0.447 0.000 1.224 249 D CA 0.223 54.436 54.000 0.355 0.000 0.999 249 D CB -0.503 40.486 40.800 0.316 0.000 1.072 249 D HN 0.537 nan 8.370 nan 0.000 0.514 250 I N -0.985 119.816 120.570 0.386 0.000 3.239 250 I HA 0.612 4.783 4.170 0.002 0.000 0.314 250 I C -0.677 175.508 176.117 0.114 0.000 1.126 250 I CA -1.542 59.976 61.300 0.363 0.000 0.973 250 I CB 1.969 40.080 38.000 0.184 0.000 1.252 250 I HN 0.114 nan 8.210 nan 0.000 0.463 251 M N 2.059 121.685 119.600 0.044 0.000 2.456 251 M HA 0.744 5.225 4.480 0.002 0.000 0.324 251 M C -0.882 175.290 176.300 -0.213 0.000 1.124 251 M CA -0.129 54.958 55.300 -0.354 0.000 0.959 251 M CB 2.019 34.396 32.600 -0.371 0.000 1.692 251 M HN 0.737 nan 8.290 nan 0.000 0.444 252 T N 0.446 114.788 114.554 -0.352 0.000 2.907 252 T HA 0.805 5.156 4.350 0.002 0.000 0.292 252 T C -0.993 173.542 174.700 -0.275 0.000 1.043 252 T CA -0.909 61.064 62.100 -0.213 0.000 1.003 252 T CB 1.970 70.737 68.868 -0.168 0.000 1.084 252 T HN 1.003 nan 8.240 nan 0.000 0.483 253 V N 0.954 120.705 119.914 -0.272 0.000 2.752 253 V HA 0.781 4.902 4.120 0.002 0.000 0.302 253 V C -0.216 175.617 176.094 -0.436 0.000 1.133 253 V CA -0.125 61.913 62.300 -0.436 0.000 0.919 253 V CB 1.635 33.062 31.823 -0.659 0.000 1.026 253 V HN 1.438 nan 8.190 nan 0.000 0.429 254 G N 3.938 112.496 108.800 -0.404 0.000 2.343 254 G HA2 0.535 4.496 3.960 0.002 0.000 0.319 254 G HA3 0.535 4.496 3.960 0.002 0.000 0.319 254 G C -0.668 174.078 174.900 -0.257 0.000 1.126 254 G CA -0.394 44.522 45.100 -0.307 0.000 0.889 254 G HN 0.872 nan 8.290 nan 0.000 0.457 255 E N 2.420 122.563 120.200 -0.096 0.000 2.194 255 E HA 0.332 4.684 4.350 0.002 0.000 0.284 255 E C -0.427 176.197 176.600 0.040 0.000 1.035 255 E CA -0.174 56.304 56.400 0.131 0.000 0.836 255 E CB 0.571 30.369 29.700 0.164 0.000 1.070 255 E HN 0.343 nan 8.360 nan 0.000 0.401 256 M N 6.376 126.070 119.600 0.157 0.000 1.956 256 M HA 0.296 4.777 4.480 0.002 0.000 0.256 256 M C -2.521 173.774 176.300 -0.009 0.000 0.869 256 M CA -1.918 53.398 55.300 0.026 0.000 0.886 256 M CB 1.772 34.350 32.600 -0.036 0.000 1.739 256 M HN 0.147 nan 8.290 nan 0.000 0.381 257 P HA 0.134 nan 4.420 nan 0.000 0.268 257 P C 0.985 178.218 177.300 -0.112 0.000 1.205 257 P CA 1.060 63.721 63.100 -0.732 0.000 0.771 257 P CB 0.708 32.017 31.700 -0.652 0.000 0.858 258 G N 1.087 109.845 108.800 -0.069 0.000 2.184 258 G HA2 -0.248 3.713 3.960 0.002 0.000 0.264 258 G HA3 -0.248 3.713 3.960 0.002 0.000 0.264 258 G C 0.287 175.270 174.900 0.138 0.000 0.975 258 G CA 0.077 45.201 45.100 0.040 0.000 0.642 258 G HN 0.653 nan 8.290 nan 0.000 0.536 259 V N 1.962 122.000 119.914 0.206 0.000 2.811 259 V HA 0.642 4.763 4.120 0.002 0.000 0.302 259 V C 1.126 177.463 176.094 0.404 0.000 1.063 259 V CA 0.970 63.453 62.300 0.306 0.000 1.088 259 V CB 1.349 33.378 31.823 0.342 0.000 0.982 259 V HN 1.004 nan 8.190 nan 0.000 0.485 260 T N 1.246 116.005 114.554 0.341 0.000 2.950 260 T HA 0.323 4.674 4.350 0.002 0.000 0.288 260 T C 1.288 176.027 174.700 0.065 0.000 1.035 260 T CA 0.145 62.389 62.100 0.239 0.000 1.028 260 T CB 1.332 70.251 68.868 0.085 0.000 1.109 260 T HN 0.954 nan 8.240 nan 0.000 0.514 261 T N -0.887 113.402 114.554 -0.442 0.000 2.737 261 T HA -0.169 4.182 4.350 0.002 0.000 0.269 261 T C 1.431 175.971 174.700 -0.267 0.000 1.040 261 T CA 1.267 62.911 62.100 -0.760 0.000 1.142 261 T CB -0.550 67.763 68.868 -0.924 0.000 0.861 261 T HN 0.642 nan 8.240 nan 0.000 0.456 262 E N 1.283 121.389 120.200 -0.156 0.000 2.107 262 E HA -0.023 4.328 4.350 0.002 0.000 0.191 262 E C 2.288 178.859 176.600 -0.048 0.000 0.982 262 E CA 0.996 57.341 56.400 -0.092 0.000 0.809 262 E CB -0.206 29.444 29.700 -0.084 0.000 0.756 262 E HN 0.751 nan 8.360 nan 0.000 0.459 263 E N 0.955 121.161 120.200 0.009 0.000 2.072 263 E HA -0.062 4.290 4.350 0.002 0.000 0.190 263 E C 2.041 178.711 176.600 0.117 0.000 0.982 263 E CA 0.862 57.273 56.400 0.017 0.000 0.803 263 E CB -0.078 29.703 29.700 0.135 0.000 0.755 263 E HN 0.177 nan 8.360 nan 0.000 0.453 264 A N 1.634 124.614 122.820 0.267 0.000 1.940 264 A HA -0.258 4.063 4.320 0.002 0.000 0.219 264 A C 1.902 179.624 177.584 0.229 0.000 1.176 264 A CA 1.541 53.803 52.037 0.376 0.000 0.631 264 A CB -0.316 18.955 19.000 0.451 0.000 0.814 264 A HN 0.059 nan 8.150 nan 0.000 0.446 265 K N -0.934 119.520 120.400 0.091 0.000 2.097 265 K HA -0.056 4.265 4.320 0.002 0.000 0.205 265 K C 1.624 178.242 176.600 0.030 0.000 1.050 265 K CA 1.057 57.375 56.287 0.052 0.000 0.938 265 K CB -0.235 32.262 32.500 -0.006 0.000 0.718 265 K HN 0.293 nan 8.250 nan 0.000 0.442 266 L N -0.219 120.975 121.223 -0.049 0.000 2.156 266 L HA -0.112 4.230 4.340 0.002 0.000 0.208 266 L C 1.966 178.828 176.870 -0.013 0.000 1.095 266 L CA 1.689 56.428 54.840 -0.169 0.000 0.770 266 L CB -0.846 40.932 42.059 -0.468 0.000 0.914 266 L HN 0.143 nan 8.230 nan 0.000 0.439 267 Y N -0.141 120.271 120.300 0.186 0.000 2.286 267 Y HA -0.111 4.441 4.550 0.002 0.000 0.293 267 Y C 2.560 178.525 175.900 0.108 0.000 1.124 267 Y CA 1.434 59.639 58.100 0.176 0.000 1.178 267 Y CB -0.828 37.716 38.460 0.140 0.000 1.010 267 Y HN 0.322 nan 8.280 nan 0.000 0.536 268 T N -3.373 111.343 114.554 0.270 0.000 3.023 268 T HA 0.283 4.635 4.350 0.002 0.000 0.253 268 T C 1.251 176.056 174.700 0.174 0.000 1.038 268 T CA 0.203 62.422 62.100 0.199 0.000 0.962 268 T CB -0.447 68.552 68.868 0.218 0.000 1.018 268 T HN 0.174 nan 8.240 nan 0.000 0.521 269 G N 1.338 110.222 108.800 0.140 0.000 2.202 269 G HA2 0.123 4.085 3.960 0.002 0.000 0.251 269 G HA3 0.123 4.085 3.960 0.002 0.000 0.251 269 G C 0.644 175.614 174.900 0.116 0.000 1.219 269 G CA -0.301 44.869 45.100 0.116 0.000 0.943 269 G HN 0.457 nan 8.290 nan 0.000 0.465 270 E N 1.264 121.546 120.200 0.137 0.000 2.136 270 E HA -0.234 4.117 4.350 0.002 0.000 0.202 270 E C 2.185 178.843 176.600 0.097 0.000 1.019 270 E CA 1.618 58.097 56.400 0.131 0.000 0.819 270 E CB 0.236 30.017 29.700 0.136 0.000 0.739 270 E HN 0.805 nan 8.360 nan 0.000 0.458 271 E N 0.276 120.521 120.200 0.074 0.000 2.478 271 E HA -0.095 4.256 4.350 0.002 0.000 0.194 271 E C 1.450 178.070 176.600 0.032 0.000 1.045 271 E CA 0.322 56.753 56.400 0.052 0.000 0.868 271 E CB 0.032 29.754 29.700 0.036 0.000 0.885 271 E HN 0.119 nan 8.360 nan 0.000 0.505 272 R N 1.397 121.918 120.500 0.036 0.000 2.193 272 R HA 0.093 4.434 4.340 0.002 0.000 0.213 272 R C 0.371 176.710 176.300 0.065 0.000 1.055 272 R CA 0.294 56.396 56.100 0.004 0.000 0.995 272 R CB -0.340 29.967 30.300 0.013 0.000 0.893 272 R HN 0.180 nan 8.270 nan 0.000 0.459 273 K N 0.867 121.341 120.400 0.124 0.000 3.419 273 K HA -0.239 4.083 4.320 0.002 0.000 0.272 273 K C -0.012 176.736 176.600 0.246 0.000 0.973 273 K CA 0.819 57.222 56.287 0.194 0.000 0.749 273 K CB -0.747 31.930 32.500 0.296 0.000 1.403 273 K HN 0.403 nan 8.250 nan 0.000 0.456 274 E N -0.559 119.741 120.200 0.166 0.000 3.190 274 E HA 0.282 4.634 4.350 0.002 0.000 0.249 274 E C -0.252 176.394 176.600 0.077 0.000 1.067 274 E CA -0.629 55.872 56.400 0.169 0.000 0.919 274 E CB 0.308 30.160 29.700 0.254 0.000 3.128 274 E HN -0.009 nan 8.360 nan 0.000 0.585 275 L N 1.124 122.389 121.223 0.070 0.000 2.286 275 L HA 0.264 4.605 4.340 0.002 0.000 0.265 275 L C 0.914 177.737 176.870 -0.079 0.000 1.012 275 L CA 0.194 55.012 54.840 -0.037 0.000 0.818 275 L CB 1.273 43.295 42.059 -0.061 0.000 1.337 275 L HN 0.250 nan 8.230 nan 0.000 0.438 276 Q N 1.052 120.709 119.800 -0.239 0.000 2.302 276 Q HA 0.243 4.584 4.340 0.002 0.000 0.202 276 Q C -0.232 175.713 176.000 -0.091 0.000 0.936 276 Q CA 0.766 56.349 55.803 -0.366 0.000 0.886 276 Q CB 0.581 28.663 28.738 -1.093 0.000 0.986 276 Q HN 0.684 nan 8.270 nan 0.000 0.487 277 M N -1.943 117.600 119.600 -0.096 0.000 2.895 277 M HA 0.564 5.046 4.480 0.002 0.000 0.271 277 M C -1.582 174.614 176.300 -0.174 0.000 1.174 277 M CA -1.130 54.164 55.300 -0.010 0.000 0.816 277 M CB 1.929 34.593 32.600 0.107 0.000 1.647 277 M HN -0.184 nan 8.290 nan 0.000 0.506 278 V N -1.442 118.368 119.914 -0.174 0.000 3.114 278 V HA 0.766 4.887 4.120 0.002 0.000 0.308 278 V C -1.716 174.219 176.094 -0.265 0.000 1.168 278 V CA -0.689 61.456 62.300 -0.257 0.000 1.015 278 V CB 2.313 34.087 31.823 -0.083 0.000 1.050 278 V HN 0.805 nan 8.190 nan 0.000 0.433 279 F N 3.900 123.761 119.950 -0.149 0.000 2.385 279 F HA 0.636 5.164 4.527 0.002 0.000 0.360 279 F C 0.493 176.304 175.800 0.019 0.000 1.122 279 F CA -0.488 57.422 58.000 -0.150 0.000 1.090 279 F CB 1.584 40.334 39.000 -0.418 0.000 1.150 279 F HN 0.793 nan 8.300 nan 0.000 0.472 280 Q N 2.541 122.438 119.800 0.163 0.000 2.204 280 Q HA 0.364 4.705 4.340 0.002 0.000 0.254 280 Q C -0.940 175.199 176.000 0.231 0.000 0.981 280 Q CA -0.363 55.481 55.803 0.069 0.000 0.897 280 Q CB 1.394 29.716 28.738 -0.693 0.000 1.273 280 Q HN 0.542 nan 8.270 nan 0.000 0.464 281 F N 0.151 120.102 119.950 0.001 0.000 2.678 281 F HA 0.239 4.768 4.527 0.002 0.000 0.305 281 F C 1.720 177.519 175.800 -0.003 0.000 1.090 281 F CA -0.271 57.728 58.000 -0.002 0.000 1.272 281 F CB 0.356 39.357 39.000 0.002 0.000 1.060 281 F HN 0.634 nan 8.300 nan 0.000 0.576 282 E N 0.144 120.465 120.200 0.201 0.000 2.086 282 E HA -0.307 4.045 4.350 0.002 0.000 0.200 282 E C 1.690 178.395 176.600 0.174 0.000 1.012 282 E CA 2.263 58.778 56.400 0.192 0.000 0.812 282 E CB -0.525 29.338 29.700 0.272 0.000 0.743 282 E HN 0.716 nan 8.360 nan 0.000 0.453 283 H N -1.247 117.777 119.070 -0.076 0.000 2.546 283 H HA 0.086 4.643 4.556 0.002 0.000 0.277 283 H C 1.733 177.109 175.328 0.079 0.000 1.004 283 H CA 0.482 56.507 56.048 -0.038 0.000 1.231 283 H CB 0.090 29.766 29.762 -0.144 0.000 1.382 283 H HN 0.063 nan 8.280 nan 0.000 0.580 284 M N 0.790 120.278 119.600 -0.186 0.000 2.510 284 M HA 0.012 4.494 4.480 0.002 0.000 0.256 284 M C 0.337 176.642 176.300 0.008 0.000 1.132 284 M CA 0.549 55.760 55.300 -0.148 0.000 1.105 284 M CB 0.264 32.681 32.600 -0.305 0.000 1.375 284 M HN 0.371 nan 8.290 nan 0.000 0.477 285 D N 0.160 120.599 120.400 0.065 0.000 2.395 285 D HA 0.186 4.827 4.640 0.002 0.000 0.213 285 D C 1.931 178.274 176.300 0.071 0.000 1.110 285 D CA 0.095 54.132 54.000 0.061 0.000 0.835 285 D CB 0.446 41.288 40.800 0.071 0.000 0.965 285 D HN 0.290 nan 8.370 nan 0.000 0.505 286 L N 1.015 122.303 121.223 0.108 0.000 2.191 286 L HA -0.157 4.184 4.340 0.002 0.000 0.212 286 L C 1.172 178.104 176.870 0.103 0.000 1.103 286 L CA 1.212 56.118 54.840 0.111 0.000 0.769 286 L CB -0.235 41.904 42.059 0.132 0.000 0.908 286 L HN -0.005 nan 8.230 nan 0.000 0.438 287 D N -2.271 118.194 120.400 0.109 0.000 2.427 287 D HA 0.062 4.703 4.640 0.002 0.000 0.224 287 D C 0.243 176.563 176.300 0.033 0.000 1.157 287 D CA -0.091 53.958 54.000 0.081 0.000 0.828 287 D CB 0.199 41.057 40.800 0.096 0.000 0.974 287 D HN -0.044 nan 8.370 nan 0.000 0.498 288 S N -0.727 114.985 115.700 0.020 0.000 2.578 288 S HA 0.791 5.262 4.470 0.002 0.000 0.301 288 S C 0.472 175.079 174.600 0.012 0.000 1.091 288 S CA -0.616 57.581 58.200 -0.004 0.000 1.032 288 S CB 1.960 65.139 63.200 -0.035 0.000 1.064 288 S HN 0.351 nan 8.310 nan 0.000 0.508 289 G N 0.669 109.477 108.800 0.014 0.000 2.890 289 G HA2 0.439 4.400 3.960 0.002 0.000 0.189 289 G HA3 0.439 4.400 3.960 0.002 0.000 0.189 289 G C 0.143 175.051 174.900 0.013 0.000 1.342 289 G CA -0.532 44.580 45.100 0.020 0.000 1.026 289 G HN 0.609 nan 8.290 nan 0.000 0.579 290 E N -0.030 120.181 120.200 0.018 0.000 2.049 290 E HA -0.056 4.296 4.350 0.002 0.000 0.198 290 E C 2.324 178.934 176.600 0.017 0.000 1.007 290 E CA 1.453 57.862 56.400 0.015 0.000 0.809 290 E CB -0.531 29.180 29.700 0.019 0.000 0.749 290 E HN 0.439 nan 8.360 nan 0.000 0.450 291 G N -0.533 108.286 108.800 0.033 0.000 3.061 291 G HA2 0.340 4.302 3.960 0.002 0.000 0.208 291 G HA3 0.340 4.302 3.960 0.002 0.000 0.208 291 G C 0.622 175.556 174.900 0.057 0.000 1.175 291 G CA 0.251 45.381 45.100 0.050 0.000 0.812 291 G HN 0.536 nan 8.290 nan 0.000 0.523 292 G N 0.315 109.125 108.800 0.016 0.000 2.582 292 G HA2 -0.199 3.762 3.960 0.002 0.000 0.222 292 G HA3 -0.199 3.762 3.960 0.002 0.000 0.222 292 G C 0.923 175.782 174.900 -0.067 0.000 1.311 292 G CA 0.233 45.319 45.100 -0.022 0.000 0.915 292 G HN 0.677 nan 8.290 nan 0.000 0.528 293 K N -0.879 119.400 120.400 -0.203 0.000 2.152 293 K HA -0.112 4.209 4.320 0.002 0.000 0.206 293 K C 1.941 178.322 176.600 -0.364 0.000 1.048 293 K CA 2.176 58.247 56.287 -0.360 0.000 0.933 293 K CB -0.179 31.970 32.500 -0.585 0.000 0.721 293 K HN 0.560 nan 8.250 nan 0.000 0.447 294 W N 1.749 123.054 121.300 0.008 0.000 2.678 294 W HA 0.010 4.671 4.660 0.002 0.000 0.256 294 W C 0.490 177.007 176.519 -0.004 0.000 1.280 294 W CA -0.283 57.060 57.345 -0.003 0.000 1.345 294 W CB 0.036 29.494 29.460 -0.002 0.000 1.118 294 W HN 0.074 nan 8.180 nan 0.000 0.629 295 D N 1.033 121.522 120.400 0.148 0.000 2.558 295 D HA 0.106 4.748 4.640 0.002 0.000 0.221 295 D C -0.067 176.268 176.300 0.058 0.000 1.143 295 D CA -0.033 54.025 54.000 0.097 0.000 1.010 295 D CB 0.021 40.864 40.800 0.072 0.000 1.068 295 D HN -0.306 nan 8.370 nan 0.000 0.511 296 V N 2.938 122.891 119.914 0.065 0.000 2.673 296 V HA 0.077 4.198 4.120 0.002 0.000 0.303 296 V C 0.693 176.814 176.094 0.044 0.000 1.046 296 V CA 0.296 62.623 62.300 0.045 0.000 1.126 296 V CB 0.675 32.530 31.823 0.054 0.000 0.934 296 V HN 0.311 nan 8.190 nan 0.000 0.487 297 K N 5.755 126.180 120.400 0.042 0.000 2.464 297 K HA 0.560 4.882 4.320 0.002 0.000 0.253 297 K C -2.717 173.918 176.600 0.059 0.000 0.933 297 K CA -1.814 54.501 56.287 0.047 0.000 0.801 297 K CB 2.349 34.875 32.500 0.043 0.000 1.271 297 K HN 0.384 nan 8.250 nan 0.000 0.430 298 P HA 0.110 nan 4.420 nan 0.000 0.271 298 P C -0.765 176.586 177.300 0.085 0.000 1.218 298 P CA -0.477 62.669 63.100 0.076 0.000 0.780 298 P CB 0.842 32.582 31.700 0.067 0.000 0.901 299 C N 3.152 122.522 119.300 0.116 0.000 2.340 299 C HA 0.539 5.000 4.460 0.002 0.000 0.323 299 C C 0.588 175.638 174.990 0.100 0.000 1.260 299 C CA -0.126 58.962 59.018 0.117 0.000 1.464 299 C CB -0.010 27.844 27.740 0.191 0.000 2.156 299 C HN 0.727 nan 8.230 nan 0.000 0.476 300 S N 4.942 120.671 115.700 0.048 0.000 2.652 300 S HA 0.386 4.857 4.470 0.002 0.000 0.270 300 S C 0.818 175.390 174.600 -0.047 0.000 1.243 300 S CA -0.638 57.574 58.200 0.020 0.000 0.999 300 S CB 1.125 64.326 63.200 0.001 0.000 0.973 300 S HN 1.071 nan 8.310 nan 0.000 0.544 301 L N 1.289 122.458 121.223 -0.089 0.000 2.131 301 L HA 0.039 4.381 4.340 0.002 0.000 0.210 301 L C 1.961 178.662 176.870 -0.281 0.000 1.092 301 L CA 1.522 56.201 54.840 -0.269 0.000 0.759 301 L CB -0.890 40.999 42.059 -0.283 0.000 0.903 301 L HN 0.868 nan 8.230 nan 0.000 0.435 302 L N -1.105 120.013 121.223 -0.175 0.000 2.046 302 L HA -0.199 4.143 4.340 0.002 0.000 0.208 302 L C 2.343 179.125 176.870 -0.146 0.000 1.077 302 L CA 1.810 56.551 54.840 -0.166 0.000 0.747 302 L CB -0.854 41.145 42.059 -0.101 0.000 0.896 302 L HN 0.282 nan 8.230 nan 0.000 0.432 303 T N 0.021 114.517 114.554 -0.097 0.000 2.788 303 T HA -0.190 4.161 4.350 0.002 0.000 0.268 303 T C 1.896 176.550 174.700 -0.077 0.000 1.044 303 T CA 1.001 63.065 62.100 -0.060 0.000 1.139 303 T CB -0.148 68.709 68.868 -0.018 0.000 0.867 303 T HN 0.197 nan 8.240 nan 0.000 0.454 304 L N 1.381 122.528 121.223 -0.127 0.000 1.976 304 L HA -0.152 4.190 4.340 0.002 0.000 0.209 304 L C 2.760 179.539 176.870 -0.151 0.000 1.071 304 L CA 1.864 56.622 54.840 -0.138 0.000 0.746 304 L CB -0.386 41.540 42.059 -0.221 0.000 0.890 304 L HN 0.372 nan 8.230 nan 0.000 0.432 305 K N -0.603 119.581 120.400 -0.360 0.000 2.147 305 K HA -0.245 4.077 4.320 0.002 0.000 0.205 305 K C 1.878 178.330 176.600 -0.246 0.000 1.049 305 K CA 1.468 57.420 56.287 -0.558 0.000 0.936 305 K CB -0.494 31.211 32.500 -1.324 0.000 0.722 305 K HN 0.337 nan 8.250 nan 0.000 0.446 306 E N 2.143 122.237 120.200 -0.176 0.000 2.077 306 E HA -0.260 4.091 4.350 0.002 0.000 0.193 306 E C 1.717 178.303 176.600 -0.024 0.000 0.989 306 E CA 1.251 57.601 56.400 -0.083 0.000 0.800 306 E CB -0.327 29.334 29.700 -0.066 0.000 0.746 306 E HN 0.494 nan 8.360 nan 0.000 0.452 307 N N 0.450 119.148 118.700 -0.003 0.000 2.106 307 N HA -0.123 4.618 4.740 0.002 0.000 0.188 307 N C 2.400 177.975 175.510 0.109 0.000 1.029 307 N CA 1.080 54.180 53.050 0.083 0.000 0.848 307 N CB -0.100 38.443 38.487 0.092 0.000 1.007 307 N HN 0.216 nan 8.380 nan 0.000 0.423 308 L N 0.485 121.712 121.223 0.007 0.000 2.083 308 L HA -0.124 4.218 4.340 0.002 0.000 0.209 308 L C 2.408 179.218 176.870 -0.100 0.000 1.083 308 L CA 1.122 55.916 54.840 -0.077 0.000 0.752 308 L CB -0.714 41.311 42.059 -0.056 0.000 0.899 308 L HN 0.181 nan 8.230 nan 0.000 0.433 309 T N -0.607 113.929 114.554 -0.031 0.000 2.746 309 T HA -0.236 4.116 4.350 0.002 0.000 0.267 309 T C 1.923 176.603 174.700 -0.034 0.000 1.039 309 T CA 1.386 63.487 62.100 0.002 0.000 1.142 309 T CB -0.084 68.874 68.868 0.151 0.000 0.866 309 T HN 0.242 nan 8.240 nan 0.000 0.444 310 K N -0.424 119.963 120.400 -0.021 0.000 2.032 310 K HA -0.157 4.164 4.320 0.002 0.000 0.209 310 K C 2.007 178.487 176.600 -0.199 0.000 1.048 310 K CA 1.506 57.735 56.287 -0.097 0.000 0.927 310 K CB -0.213 32.227 32.500 -0.101 0.000 0.712 310 K HN 0.401 nan 8.250 nan 0.000 0.441 311 W N 1.351 122.555 121.300 -0.161 0.000 2.402 311 W HA -0.087 4.574 4.660 0.002 0.000 0.286 311 W C 2.487 178.860 176.519 -0.244 0.000 1.221 311 W CA 0.409 57.645 57.345 -0.182 0.000 1.257 311 W CB -0.045 29.286 29.460 -0.215 0.000 1.120 311 W HN 0.185 nan 8.180 nan 0.000 0.551 312 Q N 0.582 120.284 119.800 -0.162 0.000 2.050 312 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 312 Q C 1.916 177.803 176.000 -0.188 0.000 0.980 312 Q CA 1.551 57.145 55.803 -0.348 0.000 0.840 312 Q CB -0.566 27.663 28.738 -0.848 0.000 0.898 312 Q HN 0.357 nan 8.270 nan 0.000 0.424 313 K N 0.116 120.452 120.400 -0.107 0.000 2.103 313 K HA 0.006 4.327 4.320 0.002 0.000 0.204 313 K C 2.013 178.564 176.600 -0.081 0.000 1.052 313 K CA 0.940 57.198 56.287 -0.049 0.000 0.945 313 K CB -0.092 32.405 32.500 -0.006 0.000 0.722 313 K HN 0.122 nan 8.250 nan 0.000 0.443 314 A N 0.792 123.528 122.820 -0.141 0.000 2.015 314 A HA -0.060 4.261 4.320 0.002 0.000 0.219 314 A C 1.519 179.046 177.584 -0.095 0.000 1.163 314 A CA 1.113 53.055 52.037 -0.158 0.000 0.646 314 A CB -0.213 18.595 19.000 -0.320 0.000 0.806 314 A HN 0.192 nan 8.150 nan 0.000 0.448 315 L N -0.856 120.317 121.223 -0.083 0.000 3.017 315 L HA 0.204 4.546 4.340 0.002 0.000 0.255 315 L C 1.485 178.313 176.870 -0.069 0.000 1.247 315 L CA 0.005 54.825 54.840 -0.033 0.000 1.038 315 L CB 0.320 42.385 42.059 0.010 0.000 1.380 315 L HN 0.324 nan 8.230 nan 0.000 0.548 316 E N 0.552 120.675 120.200 -0.129 0.000 2.107 316 E HA -0.156 4.196 4.350 0.002 0.000 0.191 316 E C 1.529 177.923 176.600 -0.344 0.000 0.982 316 E CA 1.783 58.027 56.400 -0.259 0.000 0.809 316 E CB 0.166 29.653 29.700 -0.354 0.000 0.756 316 E HN 0.547 nan 8.360 nan 0.000 0.459 317 H N -2.054 117.056 119.070 0.066 0.000 2.750 317 H HA 0.323 4.880 4.556 0.002 0.000 0.263 317 H C -0.249 175.134 175.328 0.091 0.000 0.964 317 H CA 0.720 56.816 56.048 0.079 0.000 1.205 317 H CB 1.113 30.906 29.762 0.052 0.000 1.454 317 H HN -0.065 nan 8.280 nan 0.000 0.503 318 T N -0.243 114.406 114.554 0.159 0.000 2.903 318 T HA 0.512 4.863 4.350 0.002 0.000 0.299 318 T C 0.067 174.862 174.700 0.159 0.000 1.093 318 T CA 0.109 62.298 62.100 0.149 0.000 1.002 318 T CB 1.147 70.081 68.868 0.109 0.000 1.127 318 T HN 0.650 nan 8.240 nan 0.000 0.488 319 G N 2.512 111.433 108.800 0.203 0.000 2.645 319 G HA2 -0.108 3.853 3.960 0.002 0.000 0.239 319 G HA3 -0.108 3.853 3.960 0.002 0.000 0.239 319 G C -0.910 174.232 174.900 0.404 0.000 1.331 319 G CA 0.120 45.376 45.100 0.260 0.000 0.890 319 G HN 0.984 nan 8.290 nan 0.000 0.572 320 W N 0.498 121.881 121.300 0.138 0.000 3.573 320 W HA 0.502 5.163 4.660 0.002 0.000 0.306 320 W C -1.050 175.538 176.519 0.115 0.000 1.227 320 W CA -0.739 56.688 57.345 0.137 0.000 1.212 320 W CB 1.244 30.852 29.460 0.247 0.000 1.331 320 W HN 0.798 nan 8.180 nan 0.000 0.524 321 N N 1.732 120.132 118.700 -0.500 0.000 2.495 321 N HA 0.406 5.147 4.740 0.002 0.000 0.280 321 N C -0.460 174.929 175.510 -0.201 0.000 1.168 321 N CA 0.095 52.971 53.050 -0.290 0.000 0.978 321 N CB 1.588 39.853 38.487 -0.370 0.000 1.191 321 N HN 0.308 nan 8.380 nan 0.000 0.497 322 S N 0.916 116.590 115.700 -0.043 0.000 2.537 322 S HA 0.636 5.108 4.470 0.002 0.000 0.301 322 S C -1.191 173.455 174.600 0.075 0.000 1.092 322 S CA -0.822 57.451 58.200 0.120 0.000 1.048 322 S CB 0.897 64.110 63.200 0.021 0.000 1.053 322 S HN 0.233 nan 8.310 nan 0.000 0.501 323 L N 3.552 124.884 121.223 0.182 0.000 2.343 323 L HA 0.618 4.959 4.340 0.002 0.000 0.278 323 L C -0.890 176.094 176.870 0.189 0.000 0.996 323 L CA -0.562 54.274 54.840 -0.006 0.000 0.831 323 L CB 0.591 42.562 42.059 -0.148 0.000 1.232 323 L HN 0.916 nan 8.230 nan 0.000 0.413 324 Y N 0.123 120.382 120.300 -0.070 0.000 2.581 324 Y HA 0.474 5.025 4.550 0.002 0.000 0.337 324 Y C -0.548 175.388 175.900 0.059 0.000 1.108 324 Y CA -1.370 56.746 58.100 0.026 0.000 1.033 324 Y CB 0.829 39.278 38.460 -0.019 0.000 1.318 324 Y HN 0.519 nan 8.280 nan 0.000 0.459 325 W N 1.360 122.745 121.300 0.142 0.000 2.792 325 W HA 0.198 4.859 4.660 0.002 0.000 0.262 325 W C -0.361 176.165 176.519 0.012 0.000 1.212 325 W CA 0.417 57.810 57.345 0.081 0.000 1.433 325 W CB 0.706 30.286 29.460 0.200 0.000 1.004 325 W HN 0.775 nan 8.180 nan 0.000 0.608 326 N N 0.318 119.229 118.700 0.352 0.000 3.046 326 N HA 0.297 5.038 4.740 0.002 0.000 0.243 326 N C -1.121 174.316 175.510 -0.121 0.000 1.452 326 N CA -0.660 52.431 53.050 0.069 0.000 0.882 326 N CB 0.725 39.213 38.487 0.001 0.000 1.425 326 N HN 0.003 nan 8.380 nan 0.000 0.517 327 N N -3.177 115.200 118.700 -0.538 0.000 3.517 327 N HA 0.195 4.937 4.740 0.002 0.000 0.329 327 N C 0.096 174.835 175.510 -1.284 0.000 1.569 327 N CA -0.553 51.901 53.050 -0.993 0.000 0.852 327 N CB -0.055 38.078 38.487 -0.589 0.000 1.955 327 N HN 0.679 nan 8.380 nan 0.000 0.555 328 H N -1.717 116.771 119.070 -0.971 0.000 2.559 328 H HA 0.202 4.759 4.556 0.002 0.000 0.273 328 H C -0.668 174.423 175.328 -0.396 0.000 1.000 328 H CA 0.845 56.504 56.048 -0.649 0.000 1.195 328 H CB -0.174 29.298 29.762 -0.483 0.000 1.368 328 H HN 0.492 nan 8.280 nan 0.000 0.592 329 D N 0.364 120.296 120.400 -0.780 0.000 2.433 329 D HA 0.086 4.727 4.640 0.002 0.000 0.211 329 D C 0.287 176.389 176.300 -0.330 0.000 1.114 329 D CA 0.171 53.884 54.000 -0.479 0.000 0.837 329 D CB 0.897 41.411 40.800 -0.476 0.000 0.984 329 D HN 0.316 nan 8.370 nan 0.000 0.505 330 Q N 0.732 120.313 119.800 -0.365 0.000 2.399 330 Q HA 0.426 4.768 4.340 0.002 0.000 0.276 330 Q C -2.471 173.389 176.000 -0.233 0.000 1.098 330 Q CA -1.945 53.691 55.803 -0.277 0.000 0.827 330 Q CB 2.087 30.661 28.738 -0.272 0.000 1.386 330 Q HN -0.032 nan 8.270 nan 0.000 0.443 331 P HA 0.156 nan 4.420 nan 0.000 0.274 331 P C -0.551 176.642 177.300 -0.179 0.000 1.246 331 P CA -0.243 62.754 63.100 -0.171 0.000 0.795 331 P CB 0.788 32.381 31.700 -0.178 0.000 1.006 332 R N 0.507 120.923 120.500 -0.142 0.000 2.389 332 R HA 0.122 4.464 4.340 0.002 0.000 0.295 332 R C 1.658 177.844 176.300 -0.191 0.000 1.075 332 R CA -0.520 55.509 56.100 -0.118 0.000 1.005 332 R CB 0.171 30.425 30.300 -0.076 0.000 0.987 332 R HN 0.259 nan 8.270 nan 0.000 0.452 333 V N 1.785 121.589 119.914 -0.183 0.000 2.231 333 V HA -0.279 3.843 4.120 0.002 0.000 0.250 333 V C 2.103 178.020 176.094 -0.296 0.000 1.058 333 V CA 2.050 64.169 62.300 -0.301 0.000 1.022 333 V CB -0.940 30.673 31.823 -0.350 0.000 0.640 333 V HN 0.662 nan 8.190 nan 0.000 0.445 334 V N 0.407 120.189 119.914 -0.219 0.000 2.546 334 V HA -0.253 3.868 4.120 0.002 0.000 0.254 334 V C 2.493 178.473 176.094 -0.189 0.000 1.076 334 V CA 2.718 64.895 62.300 -0.206 0.000 1.087 334 V CB -0.284 31.439 31.823 -0.166 0.000 0.674 334 V HN 0.728 nan 8.190 nan 0.000 0.470 335 S N -1.275 114.315 115.700 -0.184 0.000 2.456 335 S HA 0.072 4.543 4.470 0.002 0.000 0.224 335 S C 1.980 176.475 174.600 -0.175 0.000 1.035 335 S CA 0.361 58.467 58.200 -0.156 0.000 0.940 335 S CB -0.088 63.029 63.200 -0.139 0.000 0.799 335 S HN 0.528 nan 8.310 nan 0.000 0.508 336 R N 0.109 120.434 120.500 -0.291 0.000 2.051 336 R HA 0.106 4.448 4.340 0.002 0.000 0.225 336 R C 1.127 177.227 176.300 -0.333 0.000 1.155 336 R CA 1.294 57.134 56.100 -0.433 0.000 0.945 336 R CB -0.198 29.612 30.300 -0.816 0.000 0.840 336 R HN 0.374 nan 8.270 nan 0.000 0.432 337 F N -0.815 119.067 119.950 -0.114 0.000 2.731 337 F HA 0.316 4.844 4.527 0.002 0.000 0.298 337 F C 1.320 177.062 175.800 -0.096 0.000 1.106 337 F CA 0.003 57.970 58.000 -0.055 0.000 1.329 337 F CB -0.158 38.763 39.000 -0.133 0.000 1.100 337 F HN 0.056 nan 8.300 nan 0.000 0.592 338 G N -0.628 108.138 108.800 -0.057 0.000 2.890 338 G HA2 0.216 4.177 3.960 0.002 0.000 0.189 338 G HA3 0.216 4.177 3.960 0.002 0.000 0.189 338 G C -1.040 173.769 174.900 -0.152 0.000 1.342 338 G CA -0.480 44.515 45.100 -0.175 0.000 1.026 338 G HN 0.034 nan 8.290 nan 0.000 0.579 339 N N 0.554 119.069 118.700 -0.307 0.000 2.491 339 N HA 0.169 4.910 4.740 0.002 0.000 0.274 339 N C -0.838 174.555 175.510 -0.195 0.000 1.023 339 N CA -0.446 52.477 53.050 -0.212 0.000 0.902 339 N CB 1.880 40.174 38.487 -0.323 0.000 1.267 339 N HN 0.416 nan 8.380 nan 0.000 0.503 340 D N 1.908 122.229 120.400 -0.132 0.000 2.336 340 D HA 0.182 4.823 4.640 0.002 0.000 0.228 340 D C 1.021 177.252 176.300 -0.115 0.000 1.120 340 D CA -0.408 53.514 54.000 -0.130 0.000 0.839 340 D CB 0.237 40.965 40.800 -0.120 0.000 0.932 340 D HN 0.550 nan 8.370 nan 0.000 0.509 341 G N 0.334 109.070 108.800 -0.105 0.000 3.374 341 G HA2 0.162 4.123 3.960 0.002 0.000 0.200 341 G HA3 0.162 4.123 3.960 0.002 0.000 0.200 341 G C 0.920 175.724 174.900 -0.159 0.000 1.801 341 G CA 0.027 45.063 45.100 -0.107 0.000 0.842 341 G HN 0.132 nan 8.290 nan 0.000 0.688 342 M N -0.437 119.040 119.600 -0.205 0.000 2.195 342 M HA 0.016 4.497 4.480 0.002 0.000 0.260 342 M C 0.789 176.719 176.300 -0.616 0.000 1.066 342 M CA 1.367 56.420 55.300 -0.413 0.000 1.089 342 M CB -0.355 31.938 32.600 -0.511 0.000 1.377 342 M HN 0.344 nan 8.290 nan 0.000 0.411 343 Y N -1.062 119.173 120.300 -0.107 0.000 2.781 343 Y HA 0.365 4.916 4.550 0.002 0.000 0.326 343 Y C 1.556 177.277 175.900 -0.298 0.000 1.019 343 Y CA -0.382 57.609 58.100 -0.183 0.000 1.372 343 Y CB -0.568 37.770 38.460 -0.205 0.000 1.260 343 Y HN 0.175 nan 8.280 nan 0.000 0.546 344 R N 0.571 120.979 120.500 -0.154 0.000 2.081 344 R HA -0.127 4.214 4.340 0.002 0.000 0.235 344 R C 1.525 177.734 176.300 -0.152 0.000 1.131 344 R CA 1.820 57.822 56.100 -0.164 0.000 0.960 344 R CB -0.142 30.076 30.300 -0.137 0.000 0.856 344 R HN 0.491 nan 8.270 nan 0.000 0.436 345 I N 0.588 121.082 120.570 -0.126 0.000 2.286 345 I HA -0.201 3.970 4.170 0.002 0.000 0.245 345 I C 1.928 177.945 176.117 -0.167 0.000 1.104 345 I CA 1.277 62.504 61.300 -0.122 0.000 1.397 345 I CB -0.178 37.762 38.000 -0.100 0.000 1.072 345 I HN 0.179 nan 8.210 nan 0.000 0.417 346 E N 0.838 120.955 120.200 -0.138 0.000 2.028 346 E HA -0.191 4.160 4.350 0.002 0.000 0.191 346 E C 2.318 178.819 176.600 -0.165 0.000 0.988 346 E CA 1.829 58.149 56.400 -0.133 0.000 0.799 346 E CB -0.263 29.469 29.700 0.053 0.000 0.755 346 E HN 0.465 nan 8.360 nan 0.000 0.447 347 S N 0.483 116.022 115.700 -0.268 0.000 2.402 347 S HA -0.047 4.424 4.470 0.002 0.000 0.229 347 S C 2.195 176.624 174.600 -0.285 0.000 1.021 347 S CA 0.870 58.842 58.200 -0.380 0.000 0.974 347 S CB -0.268 62.470 63.200 -0.770 0.000 0.800 347 S HN 0.261 nan 8.310 nan 0.000 0.484 348 A N 2.310 124.991 122.820 -0.231 0.000 1.902 348 A HA -0.023 4.299 4.320 0.002 0.000 0.217 348 A C 2.274 179.768 177.584 -0.151 0.000 1.181 348 A CA 1.517 53.465 52.037 -0.148 0.000 0.623 348 A CB -0.587 18.366 19.000 -0.078 0.000 0.818 348 A HN 0.606 nan 8.150 nan 0.000 0.443 349 K N -1.023 119.199 120.400 -0.297 0.000 2.057 349 K HA -0.102 4.219 4.320 0.002 0.000 0.207 349 K C 2.183 178.530 176.600 -0.422 0.000 1.049 349 K CA 1.377 57.286 56.287 -0.631 0.000 0.931 349 K CB -0.274 31.570 32.500 -1.094 0.000 0.714 349 K HN 0.493 nan 8.250 nan 0.000 0.440 350 M N 1.003 120.446 119.600 -0.261 0.000 2.080 350 M HA -0.158 4.324 4.480 0.002 0.000 0.260 350 M C 1.756 178.017 176.300 -0.065 0.000 1.068 350 M CA 1.623 56.848 55.300 -0.125 0.000 1.109 350 M CB -0.318 32.224 32.600 -0.096 0.000 1.342 350 M HN 0.074 nan 8.290 nan 0.000 0.405 351 L N 0.617 121.773 121.223 -0.112 0.000 2.141 351 L HA -0.061 4.280 4.340 0.002 0.000 0.209 351 L C 2.803 179.879 176.870 0.343 0.000 1.094 351 L CA 1.870 56.720 54.840 0.017 0.000 0.763 351 L CB -2.065 39.806 42.059 -0.312 0.000 0.908 351 L HN 0.373 nan 8.230 nan 0.000 0.437 352 A N -1.375 121.523 122.820 0.132 0.000 1.929 352 A HA -0.149 4.173 4.320 0.002 0.000 0.216 352 A C 2.345 179.969 177.584 0.067 0.000 1.176 352 A CA 1.939 53.984 52.037 0.014 0.000 0.628 352 A CB -0.733 17.908 19.000 -0.600 0.000 0.816 352 A HN 0.400 nan 8.150 nan 0.000 0.444 353 T N -0.107 114.507 114.554 0.100 0.000 2.674 353 T HA -0.143 4.208 4.350 0.002 0.000 0.265 353 T C 1.902 176.690 174.700 0.147 0.000 1.039 353 T CA 1.697 63.871 62.100 0.122 0.000 1.150 353 T CB -0.581 68.357 68.868 0.118 0.000 0.864 353 T HN 0.132 nan 8.240 nan 0.000 0.427 354 V N 1.712 121.725 119.914 0.165 0.000 2.282 354 V HA -0.145 3.976 4.120 0.002 0.000 0.249 354 V C 2.415 178.586 176.094 0.127 0.000 1.057 354 V CA 1.516 63.897 62.300 0.135 0.000 1.032 354 V CB -0.593 31.310 31.823 0.133 0.000 0.645 354 V HN 0.411 nan 8.190 nan 0.000 0.447 355 L N -1.075 120.255 121.223 0.178 0.000 2.162 355 L HA -0.050 4.291 4.340 0.002 0.000 0.205 355 L C 2.412 179.286 176.870 0.008 0.000 1.086 355 L CA 1.758 56.561 54.840 -0.062 0.000 0.778 355 L CB -0.797 41.094 42.059 -0.280 0.000 0.928 355 L HN 0.459 nan 8.230 nan 0.000 0.446 356 H N -1.091 117.985 119.070 0.010 0.000 2.546 356 H HA 0.003 4.560 4.556 0.002 0.000 0.277 356 H C 1.294 176.630 175.328 0.014 0.000 1.004 356 H CA 0.495 56.544 56.048 0.001 0.000 1.231 356 H CB 0.593 30.344 29.762 -0.019 0.000 1.382 356 H HN 0.297 nan 8.280 nan 0.000 0.580 357 M N 0.354 120.053 119.600 0.166 0.000 2.453 357 M HA 0.170 4.651 4.480 0.002 0.000 0.239 357 M C 0.246 176.696 176.300 0.250 0.000 1.151 357 M CA 0.285 55.699 55.300 0.189 0.000 0.989 357 M CB -0.138 32.572 32.600 0.182 0.000 1.548 357 M HN 0.162 nan 8.290 nan 0.000 0.479 358 M N -0.274 119.360 119.600 0.057 0.000 2.527 358 M HA 0.309 4.790 4.480 0.002 0.000 0.283 358 M C 0.431 176.629 176.300 -0.171 0.000 1.188 358 M CA -0.415 54.815 55.300 -0.117 0.000 0.941 358 M CB 1.387 33.773 32.600 -0.356 0.000 1.498 358 M HN -0.128 nan 8.290 nan 0.000 0.510 359 K N 0.575 120.806 120.400 -0.283 0.000 2.227 359 K HA 0.557 4.879 4.320 0.002 0.000 0.280 359 K C -0.442 175.796 176.600 -0.603 0.000 1.041 359 K CA 0.088 56.146 56.287 -0.381 0.000 0.905 359 K CB 0.680 32.966 32.500 -0.358 0.000 1.068 359 K HN 0.829 nan 8.250 nan 0.000 0.470 360 G N 1.427 109.825 108.800 -0.670 0.000 2.346 360 G HA2 -0.090 3.872 3.960 0.002 0.000 0.294 360 G HA3 -0.090 3.872 3.960 0.002 0.000 0.294 360 G C -1.302 173.589 174.900 -0.014 0.000 1.294 360 G CA -1.007 43.647 45.100 -0.743 0.000 0.962 360 G HN 0.409 nan 8.290 nan 0.000 0.508 361 T N 3.403 118.116 114.554 0.265 0.000 2.733 361 T HA 0.639 4.991 4.350 0.002 0.000 0.294 361 T C -2.444 172.376 174.700 0.200 0.000 0.956 361 T CA -0.684 61.588 62.100 0.286 0.000 0.987 361 T CB 1.715 70.830 68.868 0.412 0.000 0.920 361 T HN 0.450 nan 8.240 nan 0.000 0.470 362 P HA 0.385 nan 4.420 nan 0.000 0.278 362 P C -1.291 176.070 177.300 0.103 0.000 1.238 362 P CA -0.584 62.521 63.100 0.009 0.000 0.794 362 P CB 0.486 31.931 31.700 -0.425 0.000 0.955 363 Y N 0.856 121.287 120.300 0.218 0.000 2.391 363 Y HA 0.501 5.052 4.550 0.002 0.000 0.341 363 Y C 0.260 176.359 175.900 0.331 0.000 0.965 363 Y CA -0.580 57.715 58.100 0.325 0.000 1.067 363 Y CB 1.474 40.183 38.460 0.414 0.000 1.199 363 Y HN 0.147 nan 8.280 nan 0.000 0.450 364 I N 3.929 124.734 120.570 0.391 0.000 2.378 364 I HA 0.206 4.378 4.170 0.002 0.000 0.291 364 I C -1.067 175.059 176.117 0.015 0.000 0.992 364 I CA -1.075 60.395 61.300 0.284 0.000 1.154 364 I CB 1.214 39.395 38.000 0.303 0.000 1.315 364 I HN 0.494 nan 8.210 nan 0.000 0.448 365 Y N 6.341 126.572 120.300 -0.114 0.000 2.308 365 Y HA 0.211 4.763 4.550 0.002 0.000 0.329 365 Y C 0.356 176.005 175.900 -0.419 0.000 1.111 365 Y CA -1.028 56.908 58.100 -0.273 0.000 1.179 365 Y CB 0.963 39.350 38.460 -0.121 0.000 1.201 365 Y HN 0.599 nan 8.280 nan 0.000 0.483 366 Q N 4.383 123.468 119.800 -1.191 0.000 2.398 366 Q HA 0.238 4.580 4.340 0.002 0.000 0.329 366 Q C 0.806 176.486 176.000 -0.532 0.000 1.079 366 Q CA 0.989 56.318 55.803 -0.790 0.000 1.041 366 Q CB -0.084 28.349 28.738 -0.508 0.000 1.084 366 Q HN 1.115 nan 8.270 nan 0.000 0.386 367 G N 2.407 111.074 108.800 -0.221 0.000 2.279 367 G HA2 -0.385 3.576 3.960 0.002 0.000 0.223 367 G HA3 -0.385 3.576 3.960 0.002 0.000 0.223 367 G C 0.720 175.540 174.900 -0.135 0.000 1.015 367 G CA 0.270 45.260 45.100 -0.182 0.000 0.621 367 G HN 0.756 nan 8.290 nan 0.000 0.506 368 E N 1.048 121.164 120.200 -0.140 0.000 2.058 368 E HA -0.199 4.152 4.350 0.002 0.000 0.194 368 E C 2.280 178.676 176.600 -0.339 0.000 0.997 368 E CA 1.683 58.002 56.400 -0.135 0.000 0.801 368 E CB -0.219 29.458 29.700 -0.039 0.000 0.746 368 E HN 0.637 nan 8.360 nan 0.000 0.450 369 E N 1.332 121.272 120.200 -0.433 0.000 2.401 369 E HA -0.188 4.164 4.350 0.002 0.000 0.199 369 E C 1.763 178.282 176.600 -0.135 0.000 1.023 369 E CA 1.254 57.314 56.400 -0.568 0.000 0.859 369 E CB -0.392 29.165 29.700 -0.238 0.000 0.780 369 E HN 0.692 nan 8.360 nan 0.000 0.523 370 I N -4.516 116.017 120.570 -0.063 0.000 4.081 370 I HA 0.510 4.681 4.170 0.002 0.000 0.333 370 I C 0.959 177.056 176.117 -0.033 0.000 1.413 370 I CA -0.039 61.262 61.300 0.001 0.000 1.110 370 I CB 0.725 38.719 38.000 -0.010 0.000 1.082 370 I HN 0.000 nan 8.210 nan 0.000 0.402 371 G N 2.472 111.236 108.800 -0.061 0.000 2.248 371 G HA2 -0.255 3.707 3.960 0.002 0.000 0.263 371 G HA3 -0.255 3.707 3.960 0.002 0.000 0.263 371 G C 0.025 174.880 174.900 -0.076 0.000 1.082 371 G CA 0.000 45.064 45.100 -0.060 0.000 0.863 371 G HN 0.417 nan 8.290 nan 0.000 0.495 372 M N 0.445 119.996 119.600 -0.083 0.000 2.252 372 M HA 0.268 4.750 4.480 0.002 0.000 0.333 372 M C 1.047 177.295 176.300 -0.087 0.000 1.111 372 M CA 0.938 56.185 55.300 -0.088 0.000 1.140 372 M CB 0.440 32.981 32.600 -0.100 0.000 1.538 372 M HN 0.240 nan 8.290 nan 0.000 0.448 373 T N 1.955 116.452 114.554 -0.095 0.000 2.948 373 T HA 0.326 4.677 4.350 0.002 0.000 0.285 373 T C 0.023 174.656 174.700 -0.111 0.000 1.019 373 T CA -0.847 61.189 62.100 -0.106 0.000 1.013 373 T CB 0.894 69.696 68.868 -0.110 0.000 1.117 373 T HN 0.552 nan 8.240 nan 0.000 0.533 374 N N 0.390 119.020 118.700 -0.118 0.000 2.354 374 N HA 0.351 5.092 4.740 0.002 0.000 0.246 374 N C -0.767 174.642 175.510 -0.168 0.000 1.285 374 N CA -0.310 52.668 53.050 -0.119 0.000 0.925 374 N CB 0.601 39.030 38.487 -0.098 0.000 1.174 374 N HN 0.275 nan 8.380 nan 0.000 0.478 375 V N 0.581 120.366 119.914 -0.216 0.000 2.715 375 V HA 0.501 4.622 4.120 0.002 0.000 0.310 375 V C -0.527 175.312 176.094 -0.426 0.000 1.054 375 V CA -0.806 61.257 62.300 -0.395 0.000 0.928 375 V CB 1.600 33.030 31.823 -0.656 0.000 1.007 375 V HN 0.615 nan 8.190 nan 0.000 0.437 376 R N 5.219 125.414 120.500 -0.509 0.000 2.415 376 R HA 0.406 4.748 4.340 0.002 0.000 0.292 376 R C -1.823 174.272 176.300 -0.341 0.000 1.295 376 R CA -0.469 55.273 56.100 -0.595 0.000 1.137 376 R CB 0.466 30.337 30.300 -0.714 0.000 1.135 376 R HN 0.543 nan 8.270 nan 0.000 0.560 377 F N 1.712 121.640 119.950 -0.037 0.000 2.396 377 F HA 0.202 4.730 4.527 0.002 0.000 0.343 377 F C 1.456 177.344 175.800 0.147 0.000 1.104 377 F CA -0.846 57.114 58.000 -0.067 0.000 1.161 377 F CB 1.543 40.322 39.000 -0.369 0.000 1.146 377 F HN 0.502 nan 8.300 nan 0.000 0.522 378 E N 0.473 120.838 120.200 0.274 0.000 2.482 378 E HA -0.014 4.337 4.350 0.002 0.000 0.196 378 E C 0.113 176.856 176.600 0.238 0.000 1.047 378 E CA 0.330 56.880 56.400 0.249 0.000 0.869 378 E CB 0.222 30.004 29.700 0.136 0.000 0.836 378 E HN 0.344 nan 8.360 nan 0.000 0.520 379 S N -0.864 114.960 115.700 0.207 0.000 2.536 379 S HA 0.260 4.731 4.470 0.002 0.000 0.287 379 S C 0.513 175.195 174.600 0.137 0.000 1.101 379 S CA -0.763 57.510 58.200 0.121 0.000 0.950 379 S CB 0.881 64.097 63.200 0.027 0.000 1.056 379 S HN 0.085 nan 8.310 nan 0.000 0.481 380 I N 3.140 123.728 120.570 0.031 0.000 2.530 380 I HA -0.068 4.104 4.170 0.002 0.000 0.257 380 I C 1.287 177.380 176.117 -0.041 0.000 1.179 380 I CA 1.763 63.019 61.300 -0.074 0.000 1.440 380 I CB -0.185 37.385 38.000 -0.717 0.000 1.087 380 I HN 0.691 nan 8.210 nan 0.000 0.440 381 D N 0.546 120.902 120.400 -0.074 0.000 2.310 381 D HA -0.141 4.501 4.640 0.002 0.000 0.212 381 D C 1.763 177.979 176.300 -0.140 0.000 0.965 381 D CA 0.874 54.822 54.000 -0.087 0.000 0.879 381 D CB -0.112 40.641 40.800 -0.079 0.000 0.921 381 D HN 0.583 nan 8.370 nan 0.000 0.510 382 E N -0.536 119.525 120.200 -0.232 0.000 2.435 382 E HA -0.047 4.305 4.350 0.002 0.000 0.195 382 E C -0.020 176.264 176.600 -0.527 0.000 1.029 382 E CA 0.103 56.174 56.400 -0.549 0.000 0.865 382 E CB 0.190 29.322 29.700 -0.946 0.000 0.833 382 E HN 0.305 nan 8.360 nan 0.000 0.510 383 Y N 0.343 120.623 120.300 -0.034 0.000 2.301 383 Y HA 0.180 4.731 4.550 0.002 0.000 0.325 383 Y C 1.548 177.465 175.900 0.029 0.000 1.203 383 Y CA -0.338 57.807 58.100 0.074 0.000 1.255 383 Y CB 0.835 39.349 38.460 0.090 0.000 1.232 383 Y HN -0.199 nan 8.280 nan 0.000 0.501 384 R N -0.110 120.539 120.500 0.248 0.000 2.257 384 R HA 0.055 4.397 4.340 0.002 0.000 0.195 384 R C -0.480 175.952 176.300 0.221 0.000 0.921 384 R CA 0.008 56.245 56.100 0.229 0.000 1.069 384 R CB -0.126 30.373 30.300 0.332 0.000 1.115 384 R HN 0.654 nan 8.270 nan 0.000 0.571 385 D N 1.561 122.097 120.400 0.227 0.000 2.487 385 D HA -0.027 4.614 4.640 0.002 0.000 0.243 385 D C 1.383 177.703 176.300 0.033 0.000 1.154 385 D CA 0.022 54.105 54.000 0.138 0.000 0.876 385 D CB 0.700 41.592 40.800 0.154 0.000 1.161 385 D HN -0.053 nan 8.370 nan 0.000 0.478 386 I N 3.125 123.649 120.570 -0.076 0.000 2.145 386 I HA -0.277 3.895 4.170 0.002 0.000 0.244 386 I C 2.256 178.300 176.117 -0.123 0.000 1.075 386 I CA 1.369 62.585 61.300 -0.141 0.000 1.332 386 I CB -0.615 37.177 38.000 -0.346 0.000 1.033 386 I HN 0.564 nan 8.210 nan 0.000 0.410 387 E N 0.828 120.884 120.200 -0.240 0.000 2.049 387 E HA -0.258 4.094 4.350 0.002 0.000 0.198 387 E C 2.201 178.909 176.600 0.179 0.000 1.007 387 E CA 2.316 58.773 56.400 0.095 0.000 0.809 387 E CB -0.112 29.735 29.700 0.246 0.000 0.749 387 E HN 0.550 nan 8.360 nan 0.000 0.450 388 T N 1.428 116.059 114.554 0.129 0.000 2.708 388 T HA -0.118 4.233 4.350 0.002 0.000 0.266 388 T C 1.912 176.593 174.700 -0.031 0.000 1.037 388 T CA 1.241 63.346 62.100 0.008 0.000 1.146 388 T CB -0.174 68.695 68.868 0.001 0.000 0.865 388 T HN 0.154 nan 8.240 nan 0.000 0.435 389 L N 0.901 122.138 121.223 0.023 0.000 2.046 389 L HA -0.098 4.243 4.340 0.002 0.000 0.208 389 L C 2.407 179.327 176.870 0.083 0.000 1.077 389 L CA 1.409 56.274 54.840 0.041 0.000 0.747 389 L CB -0.701 41.384 42.059 0.044 0.000 0.896 389 L HN 0.371 nan 8.230 nan 0.000 0.432 390 N N -0.420 118.327 118.700 0.079 0.000 2.216 390 N HA -0.178 4.564 4.740 0.002 0.000 0.183 390 N C 1.983 177.533 175.510 0.067 0.000 1.017 390 N CA 0.832 53.943 53.050 0.101 0.000 0.861 390 N CB -0.041 38.539 38.487 0.155 0.000 0.986 390 N HN 0.279 nan 8.380 nan 0.000 0.428 391 M N 0.510 120.116 119.600 0.009 0.000 2.175 391 M HA -0.170 4.311 4.480 0.002 0.000 0.264 391 M C 1.774 177.977 176.300 -0.161 0.000 1.063 391 M CA 1.541 56.757 55.300 -0.140 0.000 1.119 391 M CB -0.687 31.650 32.600 -0.438 0.000 1.377 391 M HN 0.156 nan 8.290 nan 0.000 0.415 392 Y N 1.350 121.515 120.300 -0.224 0.000 2.181 392 Y HA -0.283 4.268 4.550 0.002 0.000 0.288 392 Y C 2.543 178.383 175.900 -0.100 0.000 1.146 392 Y CA 2.724 60.715 58.100 -0.180 0.000 1.164 392 Y CB -0.303 38.070 38.460 -0.144 0.000 0.982 392 Y HN 0.344 nan 8.280 nan 0.000 0.515 393 K N 0.375 120.816 120.400 0.068 0.000 2.026 393 K HA -0.258 4.063 4.320 0.002 0.000 0.208 393 K C 2.241 178.809 176.600 -0.054 0.000 1.048 393 K CA 1.902 58.202 56.287 0.022 0.000 0.929 393 K CB -0.377 32.170 32.500 0.079 0.000 0.713 393 K HN 0.485 nan 8.250 nan 0.000 0.439 394 E N 0.525 120.704 120.200 -0.035 0.000 2.023 394 E HA -0.241 4.110 4.350 0.002 0.000 0.196 394 E C 1.861 178.409 176.600 -0.087 0.000 1.003 394 E CA 1.663 58.043 56.400 -0.033 0.000 0.809 394 E CB 0.097 29.798 29.700 0.001 0.000 0.755 394 E HN 0.258 nan 8.360 nan 0.000 0.449 395 K N -0.271 120.039 120.400 -0.150 0.000 2.031 395 K HA -0.082 4.240 4.320 0.002 0.000 0.205 395 K C 2.166 178.635 176.600 -0.219 0.000 1.049 395 K CA 1.319 57.501 56.287 -0.175 0.000 0.939 395 K CB 0.079 32.450 32.500 -0.214 0.000 0.717 395 K HN 0.037 nan 8.250 nan 0.000 0.438 396 V N 0.619 120.318 119.914 -0.358 0.000 2.346 396 V HA -0.165 3.956 4.120 0.002 0.000 0.244 396 V C 2.107 178.055 176.094 -0.243 0.000 1.037 396 V CA 1.476 63.537 62.300 -0.398 0.000 1.029 396 V CB -0.224 31.106 31.823 -0.822 0.000 0.663 396 V HN 0.242 nan 8.190 nan 0.000 0.454 397 M N -0.560 118.920 119.600 -0.200 0.000 2.287 397 M HA -0.005 4.476 4.480 0.002 0.000 0.266 397 M C 1.966 178.233 176.300 -0.056 0.000 1.079 397 M CA 1.638 56.883 55.300 -0.092 0.000 1.146 397 M CB -0.255 32.321 32.600 -0.041 0.000 1.374 397 M HN 0.300 nan 8.290 nan 0.000 0.435 398 E N -1.112 119.056 120.200 -0.054 0.000 2.127 398 E HA 0.049 4.401 4.350 0.002 0.000 0.191 398 E C 1.847 178.428 176.600 -0.031 0.000 0.964 398 E CA 0.501 56.886 56.400 -0.026 0.000 0.832 398 E CB 0.167 29.866 29.700 -0.002 0.000 0.790 398 E HN 0.350 nan 8.360 nan 0.000 0.465 399 R N -0.099 120.371 120.500 -0.049 0.000 2.276 399 R HA 0.128 4.469 4.340 0.002 0.000 0.196 399 R C 0.786 177.054 176.300 -0.053 0.000 0.961 399 R CA 0.538 56.612 56.100 -0.044 0.000 1.024 399 R CB 0.524 30.797 30.300 -0.046 0.000 0.940 399 R HN 0.200 nan 8.270 nan 0.000 0.480 400 G N 2.225 110.983 108.800 -0.071 0.000 2.221 400 G HA2 -0.306 3.655 3.960 0.002 0.000 0.265 400 G HA3 -0.306 3.655 3.960 0.002 0.000 0.265 400 G C -0.295 174.561 174.900 -0.073 0.000 1.041 400 G CA 0.216 45.274 45.100 -0.069 0.000 0.807 400 G HN 0.387 nan 8.290 nan 0.000 0.502 401 E N -0.122 120.019 120.200 -0.099 0.000 2.345 401 E HA 0.250 4.601 4.350 0.002 0.000 0.259 401 E C 0.102 176.642 176.600 -0.099 0.000 1.117 401 E CA -0.740 55.606 56.400 -0.091 0.000 0.913 401 E CB 0.695 30.336 29.700 -0.099 0.000 1.057 401 E HN 0.224 nan 8.360 nan 0.000 0.432 402 D N 1.268 121.625 120.400 -0.071 0.000 2.434 402 D HA -0.039 4.602 4.640 0.002 0.000 0.252 402 D C 0.953 177.211 176.300 -0.070 0.000 1.185 402 D CA 0.328 54.295 54.000 -0.054 0.000 0.886 402 D CB 0.685 41.467 40.800 -0.030 0.000 1.148 402 D HN 0.402 nan 8.370 nan 0.000 0.483 403 I N 3.198 123.735 120.570 -0.054 0.000 2.208 403 I HA -0.271 3.900 4.170 0.002 0.000 0.245 403 I C 2.380 178.494 176.117 -0.006 0.000 1.097 403 I CA 1.018 62.301 61.300 -0.029 0.000 1.363 403 I CB -0.154 37.870 38.000 0.040 0.000 1.051 403 I HN 0.582 nan 8.210 nan 0.000 0.413 404 E N 1.315 121.518 120.200 0.004 0.000 2.070 404 E HA -0.314 4.038 4.350 0.002 0.000 0.197 404 E C 2.122 178.707 176.600 -0.025 0.000 1.004 404 E CA 1.664 58.070 56.400 0.010 0.000 0.805 404 E CB 0.083 29.801 29.700 0.030 0.000 0.744 404 E HN 0.261 nan 8.360 nan 0.000 0.451 405 K N -0.174 120.208 120.400 -0.030 0.000 2.057 405 K HA -0.075 4.246 4.320 0.002 0.000 0.206 405 K C 2.014 178.569 176.600 -0.076 0.000 1.050 405 K CA 1.126 57.391 56.287 -0.036 0.000 0.935 405 K CB -0.146 32.339 32.500 -0.024 0.000 0.715 405 K HN 0.013 nan 8.250 nan 0.000 0.439 406 V N 0.965 120.818 119.914 -0.102 0.000 2.332 406 V HA -0.303 3.818 4.120 0.002 0.000 0.248 406 V C 2.222 178.198 176.094 -0.196 0.000 1.055 406 V CA 1.569 63.779 62.300 -0.150 0.000 1.038 406 V CB -0.426 31.289 31.823 -0.179 0.000 0.651 406 V HN 0.370 nan 8.190 nan 0.000 0.450 407 M N -0.939 118.531 119.600 -0.217 0.000 2.229 407 M HA -0.116 4.365 4.480 0.002 0.000 0.264 407 M C 2.258 178.041 176.300 -0.860 0.000 1.063 407 M CA 1.438 56.442 55.300 -0.492 0.000 1.114 407 M CB -1.084 31.291 32.600 -0.376 0.000 1.387 407 M HN 0.376 nan 8.290 nan 0.000 0.420 408 Q N 0.162 119.711 119.800 -0.419 0.000 2.079 408 Q HA -0.088 4.254 4.340 0.002 0.000 0.200 408 Q C 2.238 178.189 176.000 -0.083 0.000 0.974 408 Q CA 2.022 57.711 55.803 -0.191 0.000 0.840 408 Q CB -0.596 28.141 28.738 -0.001 0.000 0.898 408 Q HN 0.678 nan 8.270 nan 0.000 0.430 409 S N 0.009 115.683 115.700 -0.043 0.000 2.423 409 S HA -0.054 4.417 4.470 0.002 0.000 0.231 409 S C 2.038 176.756 174.600 0.197 0.000 1.014 409 S CA 0.611 58.887 58.200 0.127 0.000 0.965 409 S CB -0.390 62.952 63.200 0.236 0.000 0.785 409 S HN 0.265 nan 8.310 nan 0.000 0.495 410 I N 0.145 120.689 120.570 -0.044 0.000 2.286 410 I HA -0.117 4.054 4.170 0.002 0.000 0.245 410 I C 2.237 178.354 176.117 0.001 0.000 1.104 410 I CA 1.150 62.402 61.300 -0.079 0.000 1.397 410 I CB -0.419 37.296 38.000 -0.474 0.000 1.072 410 I HN 0.204 nan 8.210 nan 0.000 0.417 411 Y N 0.784 121.078 120.300 -0.011 0.000 2.207 411 Y HA -0.202 4.350 4.550 0.002 0.000 0.287 411 Y C 2.368 178.264 175.900 -0.007 0.000 1.156 411 Y CA 1.043 59.144 58.100 0.002 0.000 1.182 411 Y CB -0.939 37.531 38.460 0.016 0.000 0.979 411 Y HN 0.150 nan 8.280 nan 0.000 0.521 412 I N -0.652 120.012 120.570 0.157 0.000 2.339 412 I HA -0.160 4.011 4.170 0.002 0.000 0.245 412 I C 1.791 177.908 176.117 0.000 0.000 1.096 412 I CA 1.215 62.552 61.300 0.061 0.000 1.408 412 I CB -0.121 37.913 38.000 0.055 0.000 1.092 412 I HN -0.062 nan 8.210 nan 0.000 0.423 413 K N 0.857 121.273 120.400 0.028 0.000 2.373 413 K HA 0.267 4.588 4.320 0.002 0.000 0.200 413 K C 0.701 177.253 176.600 -0.080 0.000 1.054 413 K CA 0.080 56.301 56.287 -0.111 0.000 1.065 413 K CB 0.355 32.655 32.500 -0.333 0.000 0.886 413 K HN 0.183 nan 8.250 nan 0.000 0.546 414 G N 1.242 110.115 108.800 0.122 0.000 2.340 414 G HA2 -0.045 3.917 3.960 0.002 0.000 0.245 414 G HA3 -0.045 3.917 3.960 0.002 0.000 0.245 414 G C 0.630 175.572 174.900 0.070 0.000 1.294 414 G CA -0.236 44.963 45.100 0.165 0.000 0.896 414 G HN 0.160 nan 8.290 nan 0.000 0.522 415 R N 1.164 121.711 120.500 0.079 0.000 2.189 415 R HA -0.048 4.293 4.340 0.002 0.000 0.223 415 R C 1.396 177.732 176.300 0.059 0.000 1.092 415 R CA 1.016 57.127 56.100 0.019 0.000 0.989 415 R CB 0.160 30.476 30.300 0.026 0.000 0.876 415 R HN 0.509 nan 8.270 nan 0.000 0.457 416 D N 0.220 120.714 120.400 0.158 0.000 2.310 416 D HA -0.099 4.543 4.640 0.002 0.000 0.212 416 D C 0.949 177.318 176.300 0.116 0.000 0.965 416 D CA 0.863 54.985 54.000 0.204 0.000 0.879 416 D CB -0.192 40.841 40.800 0.388 0.000 0.921 416 D HN 0.323 nan 8.370 nan 0.000 0.510 417 N N 0.381 119.126 118.700 0.075 0.000 2.272 417 N HA -0.134 4.607 4.740 0.002 0.000 0.185 417 N C 1.511 177.010 175.510 -0.017 0.000 1.014 417 N CA 1.123 54.172 53.050 -0.001 0.000 0.870 417 N CB 0.095 38.568 38.487 -0.022 0.000 0.975 417 N HN 0.089 nan 8.380 nan 0.000 0.433 418 A N 0.082 122.900 122.820 -0.003 0.000 2.267 418 A HA 0.198 4.520 4.320 0.002 0.000 0.213 418 A C 1.560 179.204 177.584 0.101 0.000 1.192 418 A CA 0.108 52.176 52.037 0.051 0.000 0.851 418 A CB 0.290 19.235 19.000 -0.091 0.000 0.881 418 A HN 0.148 nan 8.150 nan 0.000 0.494 419 R N 0.195 120.731 120.500 0.061 0.000 2.472 419 R HA 0.110 4.451 4.340 0.002 0.000 0.279 419 R C 0.270 176.606 176.300 0.061 0.000 0.953 419 R CA 0.563 56.758 56.100 0.159 0.000 1.088 419 R CB 0.333 30.818 30.300 0.309 0.000 1.197 419 R HN 0.482 nan 8.270 nan 0.000 0.536 420 T N -0.309 114.202 114.554 -0.072 0.000 2.898 420 T HA 0.246 4.598 4.350 0.002 0.000 0.301 420 T C -2.384 172.170 174.700 -0.244 0.000 1.049 420 T CA -1.808 60.169 62.100 -0.205 0.000 1.095 420 T CB 1.077 69.864 68.868 -0.135 0.000 0.976 420 T HN -0.209 nan 8.240 nan 0.000 0.539 421 P HA 0.066 nan 4.420 nan 0.000 0.264 421 P C -0.133 176.907 177.300 -0.432 0.000 1.183 421 P CA -0.332 62.357 63.100 -0.685 0.000 0.763 421 P CB 0.205 31.228 31.700 -1.128 0.000 0.807 422 M N 3.480 122.848 119.600 -0.386 0.000 2.260 422 M HA -0.055 4.426 4.480 0.002 0.000 0.348 422 M C -0.117 175.837 176.300 -0.577 0.000 1.342 422 M CA 1.072 56.092 55.300 -0.466 0.000 1.040 422 M CB -0.289 31.988 32.600 -0.540 0.000 1.810 422 M HN 0.257 nan 8.290 nan 0.000 0.453 423 Q N 4.541 124.028 119.800 -0.520 0.000 2.566 423 Q HA 0.105 4.446 4.340 0.002 0.000 0.221 423 Q C -0.228 175.561 176.000 -0.352 0.000 1.195 423 Q CA -0.020 55.589 55.803 -0.324 0.000 0.967 423 Q CB 0.184 28.843 28.738 -0.132 0.000 1.337 423 Q HN 0.909 nan 8.270 nan 0.000 0.553 424 W N 1.811 123.051 121.300 -0.101 0.000 2.409 424 W HA -0.125 4.536 4.660 0.002 0.000 0.299 424 W C 0.561 177.016 176.519 -0.107 0.000 1.203 424 W CA 0.695 57.946 57.345 -0.157 0.000 1.298 424 W CB 0.367 29.715 29.460 -0.187 0.000 1.127 424 W HN 0.601 nan 8.180 nan 0.000 0.528 425 D N -2.969 117.536 120.400 0.176 0.000 2.946 425 D HA 0.002 4.643 4.640 0.002 0.000 0.337 425 D C -0.140 176.271 176.300 0.184 0.000 1.332 425 D CA -0.280 53.795 54.000 0.126 0.000 0.935 425 D CB -0.044 40.808 40.800 0.086 0.000 1.440 425 D HN -0.140 nan 8.370 nan 0.000 0.540 426 D N -1.100 119.395 120.400 0.158 0.000 2.342 426 D HA 0.043 4.685 4.640 0.002 0.000 0.221 426 D C -0.026 176.415 176.300 0.235 0.000 1.101 426 D CA -0.100 54.034 54.000 0.224 0.000 0.837 426 D CB -0.005 40.840 40.800 0.075 0.000 0.938 426 D HN 0.189 nan 8.370 nan 0.000 0.508 427 Q N 0.716 120.604 119.800 0.148 0.000 2.407 427 Q HA 0.093 4.434 4.340 0.002 0.000 0.214 427 Q C 1.187 177.216 176.000 0.048 0.000 1.043 427 Q CA -0.294 55.553 55.803 0.074 0.000 0.983 427 Q CB 0.510 29.260 28.738 0.021 0.000 1.211 427 Q HN 0.184 nan 8.270 nan 0.000 0.564 428 N N 0.095 118.767 118.700 -0.046 0.000 2.139 428 N HA -0.243 4.498 4.740 0.002 0.000 0.193 428 N C 0.114 175.374 175.510 -0.417 0.000 0.975 428 N CA 1.474 54.398 53.050 -0.210 0.000 0.893 428 N CB -0.027 38.285 38.487 -0.291 0.000 1.073 428 N HN 0.431 nan 8.380 nan 0.000 0.661 429 H N -0.329 118.649 119.070 -0.153 0.000 2.499 429 H HA 0.365 4.923 4.556 0.002 0.000 0.262 429 H C 0.472 175.596 175.328 -0.340 0.000 1.363 429 H CA 0.531 56.423 56.048 -0.259 0.000 1.072 429 H CB 0.231 29.972 29.762 -0.035 0.000 1.602 429 H HN 0.519 nan 8.280 nan 0.000 0.526 430 A N 0.188 122.663 122.820 -0.576 0.000 2.861 430 A HA -0.230 4.091 4.320 0.002 0.000 0.261 430 A C 1.929 179.544 177.584 0.051 0.000 1.351 430 A CA 1.437 53.289 52.037 -0.308 0.000 0.904 430 A CB -2.132 16.675 19.000 -0.322 0.000 1.076 430 A HN 1.017 nan 8.150 nan 0.000 0.729 431 G N -3.081 105.759 108.800 0.068 0.000 2.155 431 G HA2 -0.303 3.658 3.960 0.002 0.000 0.257 431 G HA3 -0.303 3.658 3.960 0.002 0.000 0.257 431 G C 0.657 175.666 174.900 0.181 0.000 0.983 431 G CA 1.225 46.390 45.100 0.107 0.000 0.676 431 G HN 1.987 nan 8.290 nan 0.000 0.528 432 F N 0.999 121.023 119.950 0.123 0.000 2.234 432 F HA 0.416 4.944 4.527 0.002 0.000 0.296 432 F C 1.141 176.972 175.800 0.052 0.000 1.089 432 F CA 2.033 60.127 58.000 0.156 0.000 1.343 432 F CB 0.409 39.475 39.000 0.110 0.000 1.040 432 F HN 0.307 nan 8.300 nan 0.000 0.498 433 T N -1.475 112.979 114.554 -0.167 0.000 2.853 433 T HA 0.314 4.666 4.350 0.002 0.000 0.311 433 T C 0.552 175.237 174.700 -0.024 0.000 1.307 433 T CA 0.043 61.981 62.100 -0.271 0.000 1.019 433 T CB 1.395 70.076 68.868 -0.312 0.000 1.264 433 T HN 0.121 nan 8.240 nan 0.000 0.497 434 T N -0.254 114.269 114.554 -0.051 0.000 3.044 434 T HA 0.374 4.725 4.350 0.002 0.000 0.250 434 T C 1.268 175.995 174.700 0.045 0.000 1.081 434 T CA 0.564 62.668 62.100 0.007 0.000 1.040 434 T CB 0.089 68.936 68.868 -0.035 0.000 0.962 434 T HN 0.658 nan 8.240 nan 0.000 0.506 435 G N 1.094 109.903 108.800 0.015 0.000 3.137 435 G HA2 0.530 4.492 3.960 0.002 0.000 0.163 435 G HA3 0.530 4.492 3.960 0.002 0.000 0.163 435 G C -0.728 174.183 174.900 0.019 0.000 1.602 435 G CA -0.512 44.598 45.100 0.017 0.000 1.067 435 G HN 0.297 nan 8.290 nan 0.000 0.568 436 E N 1.419 121.589 120.200 -0.050 0.000 2.199 436 E HA 0.328 4.680 4.350 0.002 0.000 0.265 436 E C -2.470 174.043 176.600 -0.145 0.000 0.882 436 E CA -1.789 54.511 56.400 -0.165 0.000 0.759 436 E CB 2.256 31.923 29.700 -0.055 0.000 1.148 436 E HN 0.238 nan 8.360 nan 0.000 0.412 437 P HA -0.041 nan 4.420 nan 0.000 0.269 437 P C 0.720 178.041 177.300 0.036 0.000 1.209 437 P CA -0.189 62.920 63.100 0.015 0.000 0.776 437 P CB 0.733 32.383 31.700 -0.085 0.000 0.876 438 W N 5.480 126.816 121.300 0.061 0.000 2.421 438 W HA 0.055 4.716 4.660 0.002 0.000 0.270 438 W C -0.205 176.309 176.519 -0.008 0.000 1.233 438 W CA 0.459 57.823 57.345 0.032 0.000 1.226 438 W CB -0.186 29.321 29.460 0.078 0.000 1.121 438 W HN 0.251 nan 8.180 nan 0.000 0.579 439 I N 0.663 120.763 120.570 -0.783 0.000 2.827 439 I HA 0.205 4.376 4.170 0.002 0.000 0.298 439 I C -0.144 175.668 176.117 -0.508 0.000 1.235 439 I CA -0.901 59.895 61.300 -0.840 0.000 1.021 439 I CB 1.700 38.928 38.000 -1.286 0.000 1.259 439 I HN -0.345 nan 8.210 nan 0.000 0.427 440 T N 5.101 119.409 114.554 -0.411 0.000 2.928 440 T HA 0.151 4.503 4.350 0.002 0.000 0.305 440 T C -0.036 174.625 174.700 -0.064 0.000 1.035 440 T CA -0.228 61.729 62.100 -0.237 0.000 1.145 440 T CB 0.643 69.301 68.868 -0.351 0.000 0.963 440 T HN 0.284 nan 8.240 nan 0.000 0.545 441 V N 4.640 124.520 119.914 -0.056 0.000 2.614 441 V HA 0.096 4.217 4.120 0.002 0.000 0.291 441 V C 1.032 177.171 176.094 0.075 0.000 1.049 441 V CA -0.850 61.415 62.300 -0.059 0.000 1.038 441 V CB 0.864 32.605 31.823 -0.137 0.000 0.980 441 V HN 0.807 nan 8.190 nan 0.000 0.481 442 N N 6.286 125.013 118.700 0.044 0.000 2.411 442 N HA 0.029 4.770 4.740 0.002 0.000 0.261 442 N C -1.665 173.950 175.510 0.175 0.000 1.248 442 N CA -1.123 51.957 53.050 0.049 0.000 0.885 442 N CB 1.527 39.991 38.487 -0.039 0.000 1.062 442 N HN 0.323 nan 8.380 nan 0.000 0.471 443 P HA -0.119 nan 4.420 nan 0.000 0.222 443 P C 0.318 177.589 177.300 -0.048 0.000 1.142 443 P CA 1.076 64.235 63.100 0.099 0.000 0.788 443 P CB 0.054 31.771 31.700 0.028 0.000 0.767 444 N N -0.868 117.810 118.700 -0.036 0.000 2.434 444 N HA -0.150 4.591 4.740 0.002 0.000 0.196 444 N C 1.240 176.690 175.510 -0.099 0.000 1.183 444 N CA -0.010 52.979 53.050 -0.102 0.000 0.849 444 N CB -1.629 36.805 38.487 -0.088 0.000 0.992 444 N HN 0.317 nan 8.380 nan 0.000 0.460 445 Y N -0.153 120.111 120.300 -0.060 0.000 2.483 445 Y HA 0.128 4.679 4.550 0.002 0.000 0.291 445 Y C 1.535 177.406 175.900 -0.047 0.000 1.143 445 Y CA 0.546 58.611 58.100 -0.059 0.000 1.289 445 Y CB -0.260 38.172 38.460 -0.046 0.000 0.983 445 Y HN -0.065 nan 8.280 nan 0.000 0.556 446 K N 0.153 120.176 120.400 -0.628 0.000 2.211 446 K HA -0.123 4.198 4.320 0.002 0.000 0.203 446 K C 1.235 177.727 176.600 -0.180 0.000 1.050 446 K CA 1.723 57.754 56.287 -0.426 0.000 0.945 446 K CB 0.024 32.237 32.500 -0.479 0.000 0.732 446 K HN 0.401 nan 8.250 nan 0.000 0.451 447 E N -0.407 119.706 120.200 -0.145 0.000 2.372 447 E HA 0.171 4.523 4.350 0.002 0.000 0.201 447 E C -0.196 176.369 176.600 -0.058 0.000 0.938 447 E CA 0.249 56.596 56.400 -0.089 0.000 0.944 447 E CB 0.734 30.378 29.700 -0.093 0.000 0.937 447 E HN 0.086 nan 8.360 nan 0.000 0.495 448 I N 2.657 123.195 120.570 -0.053 0.000 2.388 448 I HA 0.307 4.478 4.170 0.002 0.000 0.281 448 I C -0.909 175.197 176.117 -0.018 0.000 1.046 448 I CA -0.670 60.607 61.300 -0.038 0.000 1.187 448 I CB 0.237 38.206 38.000 -0.051 0.000 1.351 448 I HN 0.056 nan 8.210 nan 0.000 0.472 449 N N 2.886 121.573 118.700 -0.021 0.000 2.859 449 N HA 0.250 4.991 4.740 0.002 0.000 0.250 449 N C 0.040 175.522 175.510 -0.045 0.000 1.341 449 N CA -0.963 52.068 53.050 -0.031 0.000 0.881 449 N CB 1.299 39.810 38.487 0.039 0.000 1.516 449 N HN -0.079 nan 8.380 nan 0.000 0.503 450 V N 0.211 120.073 119.914 -0.086 0.000 2.380 450 V HA -0.239 3.882 4.120 0.002 0.000 0.251 450 V C 1.899 177.947 176.094 -0.077 0.000 1.063 450 V CA 1.600 63.840 62.300 -0.100 0.000 1.055 450 V CB -0.651 31.089 31.823 -0.138 0.000 0.657 450 V HN 0.667 nan 8.190 nan 0.000 0.455 451 K N -0.106 120.280 120.400 -0.022 0.000 2.103 451 K HA -0.125 4.196 4.320 0.002 0.000 0.204 451 K C 2.117 178.715 176.600 -0.003 0.000 1.052 451 K CA 1.064 57.341 56.287 -0.017 0.000 0.945 451 K CB -0.596 31.906 32.500 0.002 0.000 0.722 451 K HN 0.497 nan 8.250 nan 0.000 0.443 452 Q N 0.924 120.727 119.800 0.005 0.000 2.050 452 Q HA -0.074 4.268 4.340 0.002 0.000 0.202 452 Q C 1.856 177.882 176.000 0.043 0.000 0.980 452 Q CA 1.780 57.594 55.803 0.019 0.000 0.840 452 Q CB -0.059 28.685 28.738 0.009 0.000 0.898 452 Q HN 0.199 nan 8.270 nan 0.000 0.424 453 A N 0.730 123.566 122.820 0.027 0.000 1.969 453 A HA -0.087 4.234 4.320 0.002 0.000 0.218 453 A C 2.076 179.714 177.584 0.090 0.000 1.169 453 A CA 1.026 53.105 52.037 0.071 0.000 0.635 453 A CB -0.499 18.529 19.000 0.047 0.000 0.810 453 A HN 0.452 nan 8.150 nan 0.000 0.445 454 I N 0.030 120.573 120.570 -0.045 0.000 2.928 454 I HA -0.193 3.979 4.170 0.002 0.000 0.266 454 I C 2.422 178.684 176.117 0.241 0.000 1.234 454 I CA 1.231 62.514 61.300 -0.028 0.000 1.483 454 I CB -0.114 37.761 38.000 -0.209 0.000 1.097 454 I HN 0.636 nan 8.210 nan 0.000 0.455 455 Q N -0.015 119.882 119.800 0.162 0.000 2.319 455 Q HA 0.058 4.400 4.340 0.002 0.000 0.209 455 Q C 0.440 176.514 176.000 0.123 0.000 0.884 455 Q CA 0.023 55.903 55.803 0.129 0.000 0.938 455 Q CB -0.025 28.751 28.738 0.064 0.000 1.098 455 Q HN 0.188 nan 8.270 nan 0.000 0.517 456 N N 1.298 120.108 118.700 0.182 0.000 2.476 456 N HA 0.110 4.852 4.740 0.002 0.000 0.257 456 N C 0.198 175.818 175.510 0.183 0.000 0.970 456 N CA -0.361 52.768 53.050 0.132 0.000 0.938 456 N CB 1.222 39.776 38.487 0.111 0.000 1.144 456 N HN -0.075 nan 8.380 nan 0.000 0.500 457 K N 1.529 121.900 120.400 -0.048 0.000 2.362 457 K HA -0.037 4.285 4.320 0.002 0.000 0.200 457 K C -0.112 176.480 176.600 -0.015 0.000 1.046 457 K CA 0.732 56.829 56.287 -0.318 0.000 0.952 457 K CB 0.324 32.596 32.500 -0.379 0.000 0.753 457 K HN 0.639 nan 8.250 nan 0.000 0.466 458 D N 1.641 122.086 120.400 0.074 0.000 2.336 458 D HA -0.005 4.636 4.640 0.002 0.000 0.228 458 D C 0.289 176.678 176.300 0.148 0.000 1.120 458 D CA 0.035 54.092 54.000 0.094 0.000 0.839 458 D CB 0.489 41.312 40.800 0.038 0.000 0.932 458 D HN 0.138 nan 8.370 nan 0.000 0.509 459 S N -0.629 115.233 115.700 0.269 0.000 2.669 459 S HA 0.249 4.720 4.470 0.002 0.000 0.270 459 S C 1.579 176.339 174.600 0.266 0.000 1.225 459 S CA -0.696 57.650 58.200 0.244 0.000 0.991 459 S CB 1.290 64.665 63.200 0.290 0.000 0.987 459 S HN 0.041 nan 8.310 nan 0.000 0.552 460 I N 0.100 120.788 120.570 0.197 0.000 2.286 460 I HA -0.093 4.078 4.170 0.002 0.000 0.248 460 I C 2.166 178.470 176.117 0.312 0.000 1.115 460 I CA 1.428 62.864 61.300 0.226 0.000 1.392 460 I CB -0.495 37.592 38.000 0.145 0.000 1.065 460 I HN 0.730 nan 8.210 nan 0.000 0.418 461 F N 1.516 121.521 119.950 0.091 0.000 2.095 461 F HA -0.302 4.226 4.527 0.002 0.000 0.298 461 F C 2.305 178.077 175.800 -0.047 0.000 1.104 461 F CA 1.766 59.747 58.000 -0.031 0.000 1.232 461 F CB -0.530 38.360 39.000 -0.184 0.000 0.987 461 F HN -0.046 nan 8.300 nan 0.000 0.475 462 Y N -1.446 118.949 120.300 0.157 0.000 2.293 462 Y HA -0.200 4.351 4.550 0.002 0.000 0.291 462 Y C 2.312 178.193 175.900 -0.032 0.000 1.137 462 Y CA 1.757 59.869 58.100 0.020 0.000 1.202 462 Y CB -1.220 37.327 38.460 0.146 0.000 0.990 462 Y HN 0.223 nan 8.280 nan 0.000 0.537 463 Y N -1.250 119.094 120.300 0.073 0.000 2.163 463 Y HA -0.318 4.233 4.550 0.002 0.000 0.288 463 Y C 2.083 177.912 175.900 -0.119 0.000 1.136 463 Y CA 1.613 59.695 58.100 -0.029 0.000 1.147 463 Y CB -0.712 37.732 38.460 -0.027 0.000 0.987 463 Y HN 0.078 nan 8.280 nan 0.000 0.509 464 Y N 0.409 120.685 120.300 -0.041 0.000 2.224 464 Y HA -0.248 4.303 4.550 0.002 0.000 0.289 464 Y C 2.581 178.333 175.900 -0.246 0.000 1.146 464 Y CA 2.020 60.021 58.100 -0.166 0.000 1.182 464 Y CB -0.391 37.972 38.460 -0.161 0.000 0.983 464 Y HN 0.074 nan 8.280 nan 0.000 0.524 465 K N 0.705 120.978 120.400 -0.211 0.000 2.057 465 K HA -0.247 4.075 4.320 0.002 0.000 0.207 465 K C 2.234 178.744 176.600 -0.150 0.000 1.049 465 K CA 1.749 57.882 56.287 -0.256 0.000 0.931 465 K CB -0.141 32.119 32.500 -0.400 0.000 0.714 465 K HN 0.174 nan 8.250 nan 0.000 0.440 466 K N 0.237 120.536 120.400 -0.168 0.000 2.097 466 K HA -0.134 4.187 4.320 0.002 0.000 0.205 466 K C 2.050 178.531 176.600 -0.197 0.000 1.050 466 K CA 0.862 57.039 56.287 -0.184 0.000 0.938 466 K CB -0.037 32.305 32.500 -0.263 0.000 0.718 466 K HN 0.048 nan 8.250 nan 0.000 0.442 467 L N 1.502 122.572 121.223 -0.254 0.000 2.079 467 L HA -0.129 4.212 4.340 0.002 0.000 0.210 467 L C 1.997 178.840 176.870 -0.045 0.000 1.081 467 L CA 1.567 56.291 54.840 -0.193 0.000 0.752 467 L CB -0.398 41.483 42.059 -0.297 0.000 0.896 467 L HN 0.272 nan 8.230 nan 0.000 0.433 468 I N -1.331 119.227 120.570 -0.021 0.000 2.353 468 I HA -0.233 3.938 4.170 0.002 0.000 0.248 468 I C 2.441 178.561 176.117 0.005 0.000 1.119 468 I CA 0.866 62.190 61.300 0.041 0.000 1.417 468 I CB -0.178 37.852 38.000 0.050 0.000 1.078 468 I HN 0.345 nan 8.210 nan 0.000 0.421 469 E N 1.026 121.208 120.200 -0.029 0.000 2.051 469 E HA -0.242 4.109 4.350 0.002 0.000 0.192 469 E C 2.254 178.842 176.600 -0.020 0.000 0.991 469 E CA 1.186 57.571 56.400 -0.025 0.000 0.799 469 E CB 0.111 29.789 29.700 -0.037 0.000 0.748 469 E HN 0.197 nan 8.360 nan 0.000 0.449 470 L N 1.386 122.586 121.223 -0.038 0.000 2.012 470 L HA -0.202 4.139 4.340 0.002 0.000 0.210 470 L C 2.594 179.458 176.870 -0.009 0.000 1.073 470 L CA 1.906 56.728 54.840 -0.031 0.000 0.748 470 L CB -0.885 41.139 42.059 -0.057 0.000 0.891 470 L HN 0.134 nan 8.230 nan 0.000 0.431 471 R N -0.837 119.662 120.500 -0.002 0.000 2.096 471 R HA -0.203 4.138 4.340 0.002 0.000 0.235 471 R C 2.159 178.460 176.300 0.002 0.000 1.127 471 R CA 1.397 57.499 56.100 0.003 0.000 0.968 471 R CB 0.012 30.325 30.300 0.020 0.000 0.861 471 R HN 0.072 nan 8.270 nan 0.000 0.440 472 K N 0.345 120.750 120.400 0.009 0.000 2.103 472 K HA 0.036 4.358 4.320 0.002 0.000 0.204 472 K C 1.309 177.921 176.600 0.021 0.000 1.052 472 K CA 1.222 57.518 56.287 0.016 0.000 0.945 472 K CB 0.098 32.608 32.500 0.016 0.000 0.722 472 K HN 0.242 nan 8.250 nan 0.000 0.443 473 N N 0.561 119.271 118.700 0.017 0.000 2.336 473 N HA 0.002 4.743 4.740 0.002 0.000 0.189 473 N C -0.673 174.857 175.510 0.033 0.000 1.113 473 N CA 0.284 53.348 53.050 0.024 0.000 0.858 473 N CB 0.275 38.771 38.487 0.016 0.000 0.970 473 N HN 0.133 nan 8.380 nan 0.000 0.471 474 N N 0.504 119.223 118.700 0.030 0.000 2.504 474 N HA 0.051 4.792 4.740 0.002 0.000 0.280 474 N C 0.299 175.829 175.510 0.033 0.000 1.052 474 N CA -0.147 52.928 53.050 0.043 0.000 0.887 474 N CB 2.431 40.940 38.487 0.036 0.000 1.323 474 N HN 0.067 nan 8.380 nan 0.000 0.509 475 E N 2.152 122.392 120.200 0.067 0.000 2.153 475 E HA -0.115 4.236 4.350 0.002 0.000 0.194 475 E C 1.706 178.217 176.600 -0.149 0.000 0.988 475 E CA 0.758 57.187 56.400 0.048 0.000 0.811 475 E CB 0.212 30.016 29.700 0.173 0.000 0.746 475 E HN 0.633 nan 8.360 nan 0.000 0.466 476 I N 0.053 120.576 120.570 -0.078 0.000 2.264 476 I HA -0.223 3.949 4.170 0.002 0.000 0.248 476 I C 2.275 178.332 176.117 -0.100 0.000 1.111 476 I CA 1.113 62.343 61.300 -0.116 0.000 1.382 476 I CB -0.036 38.046 38.000 0.137 0.000 1.060 476 I HN 0.139 nan 8.210 nan 0.000 0.418 477 V N 0.035 119.919 119.914 -0.051 0.000 2.759 477 V HA -0.131 3.990 4.120 0.002 0.000 0.256 477 V C 2.027 178.060 176.094 -0.102 0.000 1.080 477 V CA 1.840 64.118 62.300 -0.037 0.000 1.101 477 V CB 0.053 31.874 31.823 -0.003 0.000 0.698 477 V HN 0.351 nan 8.190 nan 0.000 0.477 478 V N -0.790 119.005 119.914 -0.198 0.000 2.492 478 V HA 0.046 4.167 4.120 0.002 0.000 0.241 478 V C 2.052 177.897 176.094 -0.414 0.000 1.041 478 V CA 1.529 63.623 62.300 -0.343 0.000 1.057 478 V CB -0.625 30.840 31.823 -0.598 0.000 0.711 478 V HN 0.575 nan 8.190 nan 0.000 0.468 479 Y N 0.994 121.173 120.300 -0.202 0.000 2.458 479 Y HA 0.513 5.064 4.550 0.002 0.000 0.254 479 Y C 1.740 177.497 175.900 -0.237 0.000 1.120 479 Y CA -0.299 57.658 58.100 -0.238 0.000 1.282 479 Y CB -0.551 37.670 38.460 -0.398 0.000 1.109 479 Y HN 0.237 nan 8.280 nan 0.000 0.526 480 G N 0.724 109.431 108.800 -0.156 0.000 2.614 480 G HA2 0.296 4.257 3.960 0.002 0.000 0.239 480 G HA3 0.296 4.257 3.960 0.002 0.000 0.239 480 G C 0.307 175.291 174.900 0.141 0.000 1.240 480 G CA -0.093 45.076 45.100 0.115 0.000 0.842 480 G HN 0.269 nan 8.290 nan 0.000 0.584 481 S N -0.545 115.265 115.700 0.184 0.000 2.661 481 S HA 0.508 4.980 4.470 0.002 0.000 0.265 481 S C -0.677 174.025 174.600 0.169 0.000 1.225 481 S CA -0.539 57.741 58.200 0.134 0.000 0.986 481 S CB 1.152 64.427 63.200 0.124 0.000 1.008 481 S HN 0.756 nan 8.310 nan 0.000 0.565 482 Y N -0.001 120.297 120.300 -0.003 0.000 2.425 482 Y HA 0.596 5.147 4.550 0.002 0.000 0.344 482 Y C -1.588 174.327 175.900 0.025 0.000 0.969 482 Y CA -0.763 57.336 58.100 -0.002 0.000 1.052 482 Y CB 2.039 40.433 38.460 -0.110 0.000 1.215 482 Y HN 0.855 nan 8.280 nan 0.000 0.451 483 D N 5.011 125.129 120.400 -0.469 0.000 2.763 483 D HA 0.219 4.860 4.640 0.002 0.000 0.235 483 D C -2.002 174.042 176.300 -0.426 0.000 1.334 483 D CA -0.432 53.378 54.000 -0.317 0.000 0.950 483 D CB 1.484 42.240 40.800 -0.075 0.000 1.433 483 D HN 0.601 nan 8.370 nan 0.000 0.580 484 L N 5.049 126.082 121.223 -0.317 0.000 2.360 484 L HA 0.487 4.828 4.340 0.002 0.000 0.276 484 L C -0.484 176.386 176.870 -0.000 0.000 1.121 484 L CA 0.076 54.856 54.840 -0.099 0.000 0.845 484 L CB 0.182 42.263 42.059 0.036 0.000 1.143 484 L HN 0.476 nan 8.230 nan 0.000 0.452 485 I N 2.096 122.707 120.570 0.068 0.000 2.982 485 I HA 0.419 4.591 4.170 0.002 0.000 0.312 485 I C 0.119 176.287 176.117 0.085 0.000 1.041 485 I CA -1.219 60.126 61.300 0.074 0.000 1.053 485 I CB 1.393 39.456 38.000 0.106 0.000 1.248 485 I HN 0.612 nan 8.210 nan 0.000 0.471 486 L N 0.975 122.231 121.223 0.056 0.000 3.737 486 L HA -0.227 4.114 4.340 0.002 0.000 0.418 486 L C 1.745 178.621 176.870 0.010 0.000 1.216 486 L CA 0.614 55.478 54.840 0.039 0.000 0.915 486 L CB -1.817 40.299 42.059 0.095 0.000 1.834 486 L HN 0.921 nan 8.230 nan 0.000 0.943 487 E N 0.123 120.319 120.200 -0.006 0.000 2.136 487 E HA -0.253 4.098 4.350 0.002 0.000 0.202 487 E C 1.073 177.637 176.600 -0.060 0.000 1.019 487 E CA 2.064 58.441 56.400 -0.038 0.000 0.819 487 E CB -0.241 29.441 29.700 -0.030 0.000 0.739 487 E HN 0.717 nan 8.360 nan 0.000 0.458 488 N N 1.022 119.697 118.700 -0.042 0.000 2.230 488 N HA -0.007 4.734 4.740 0.002 0.000 0.202 488 N C -0.027 175.460 175.510 -0.040 0.000 1.119 488 N CA -0.079 52.943 53.050 -0.046 0.000 0.851 488 N CB -0.004 38.462 38.487 -0.034 0.000 0.990 488 N HN 0.122 nan 8.380 nan 0.000 0.497 489 N N 2.701 121.382 118.700 -0.030 0.000 2.452 489 N HA 0.031 4.772 4.740 0.002 0.000 0.266 489 N C -1.731 173.763 175.510 -0.028 0.000 1.209 489 N CA -0.986 52.056 53.050 -0.013 0.000 0.929 489 N CB 1.350 39.849 38.487 0.021 0.000 1.063 489 N HN 0.082 nan 8.380 nan 0.000 0.472 490 P HA 0.097 nan 4.420 nan 0.000 0.249 490 P C 0.101 177.400 177.300 -0.002 0.000 1.229 490 P CA 0.352 63.438 63.100 -0.024 0.000 0.788 490 P CB 0.611 32.303 31.700 -0.014 0.000 1.072 491 S N -0.880 114.832 115.700 0.021 0.000 2.670 491 S HA 0.263 4.734 4.470 0.002 0.000 0.241 491 S C 0.820 175.488 174.600 0.115 0.000 1.077 491 S CA -0.105 58.128 58.200 0.056 0.000 0.899 491 S CB 0.447 63.668 63.200 0.035 0.000 0.835 491 S HN 0.042 nan 8.310 nan 0.000 0.481 492 I N 2.115 122.754 120.570 0.116 0.000 2.377 492 I HA 0.388 4.559 4.170 0.002 0.000 0.293 492 I C -1.288 174.958 176.117 0.215 0.000 0.987 492 I CA -0.622 60.795 61.300 0.194 0.000 1.185 492 I CB 1.352 39.484 38.000 0.221 0.000 1.341 492 I HN 0.096 nan 8.210 nan 0.000 0.455 493 F N 6.630 126.672 119.950 0.152 0.000 2.361 493 F HA 0.728 5.256 4.527 0.002 0.000 0.364 493 F C -0.040 175.866 175.800 0.177 0.000 1.120 493 F CA -1.032 57.058 58.000 0.150 0.000 1.102 493 F CB 0.686 39.795 39.000 0.182 0.000 1.183 493 F HN 0.461 nan 8.300 nan 0.000 0.476 494 A N 6.266 129.425 122.820 0.564 0.000 2.475 494 A HA 0.842 5.163 4.320 0.002 0.000 0.301 494 A C -1.956 175.862 177.584 0.391 0.000 1.059 494 A CA -0.511 51.724 52.037 0.328 0.000 0.710 494 A CB 1.411 20.572 19.000 0.268 0.000 1.288 494 A HN 0.867 nan 8.150 nan 0.000 0.408 495 Y N -1.982 118.392 120.300 0.124 0.000 2.750 495 Y HA 0.741 5.293 4.550 0.002 0.000 0.335 495 Y C -1.468 174.398 175.900 -0.057 0.000 1.252 495 Y CA -1.440 56.632 58.100 -0.047 0.000 1.064 495 Y CB 0.763 39.095 38.460 -0.214 0.000 1.321 495 Y HN 0.555 nan 8.280 nan 0.000 0.451 496 V N 2.411 122.391 119.914 0.109 0.000 2.656 496 V HA 0.647 4.769 4.120 0.002 0.000 0.307 496 V C -0.829 175.341 176.094 0.127 0.000 1.051 496 V CA -0.983 61.367 62.300 0.085 0.000 0.893 496 V CB 1.921 33.777 31.823 0.056 0.000 0.999 496 V HN 0.708 nan 8.190 nan 0.000 0.426 497 R N 2.141 122.735 120.500 0.157 0.000 2.445 497 R HA 0.692 5.033 4.340 0.002 0.000 0.308 497 R C -0.694 175.698 176.300 0.153 0.000 0.961 497 R CA -0.480 55.724 56.100 0.174 0.000 0.862 497 R CB 1.763 32.175 30.300 0.187 0.000 1.144 497 R HN 0.716 nan 8.270 nan 0.000 0.447 498 T N 2.702 117.357 114.554 0.167 0.000 2.824 498 T HA 0.459 4.811 4.350 0.002 0.000 0.282 498 T C -1.307 173.559 174.700 0.276 0.000 0.993 498 T CA -0.504 61.703 62.100 0.178 0.000 0.967 498 T CB 1.011 69.959 68.868 0.133 0.000 0.960 498 T HN 0.459 nan 8.240 nan 0.000 0.441 499 Y N 1.927 122.280 120.300 0.089 0.000 2.274 499 Y HA 0.472 5.023 4.550 0.002 0.000 0.323 499 Y C 0.448 176.394 175.900 0.077 0.000 1.171 499 Y CA 0.321 58.477 58.100 0.094 0.000 1.163 499 Y CB 0.525 39.054 38.460 0.115 0.000 1.183 499 Y HN 1.053 nan 8.280 nan 0.000 0.424 500 G N 2.457 111.135 108.800 -0.202 0.000 2.531 500 G HA2 -0.302 3.660 3.960 0.002 0.000 0.274 500 G HA3 -0.302 3.660 3.960 0.002 0.000 0.274 500 G C 0.688 175.568 174.900 -0.033 0.000 1.159 500 G CA 1.061 46.056 45.100 -0.175 0.000 0.969 500 G HN 1.510 nan 8.290 nan 0.000 0.554 501 V N -1.145 118.764 119.914 -0.009 0.000 3.506 501 V HA 0.427 4.548 4.120 0.002 0.000 0.263 501 V C 0.926 177.056 176.094 0.059 0.000 1.203 501 V CA 1.845 64.159 62.300 0.025 0.000 1.133 501 V CB -0.343 31.491 31.823 0.019 0.000 0.802 501 V HN 0.626 nan 8.190 nan 0.000 0.459 502 E N 0.677 120.926 120.200 0.081 0.000 2.280 502 E HA 0.662 5.013 4.350 0.002 0.000 0.264 502 E C -0.649 176.026 176.600 0.125 0.000 1.064 502 E CA -0.614 55.850 56.400 0.108 0.000 0.900 502 E CB 1.461 31.237 29.700 0.127 0.000 1.123 502 E HN 0.336 nan 8.360 nan 0.000 0.418 503 K N 0.883 121.353 120.400 0.117 0.000 2.532 503 K HA 0.492 4.813 4.320 0.002 0.000 0.265 503 K C -1.499 175.162 176.600 0.102 0.000 0.948 503 K CA -0.617 55.738 56.287 0.114 0.000 0.842 503 K CB 1.549 34.108 32.500 0.099 0.000 1.392 503 K HN 0.309 nan 8.250 nan 0.000 0.436 504 L N 3.177 124.457 121.223 0.096 0.000 2.362 504 L HA 0.483 4.824 4.340 0.002 0.000 0.275 504 L C -1.024 175.871 176.870 0.043 0.000 0.998 504 L CA -0.957 53.927 54.840 0.073 0.000 0.820 504 L CB 1.659 43.760 42.059 0.070 0.000 1.270 504 L HN 0.404 nan 8.230 nan 0.000 0.415 505 L N 4.763 126.009 121.223 0.038 0.000 2.305 505 L HA 0.583 4.924 4.340 0.002 0.000 0.284 505 L C -1.047 175.764 176.870 -0.098 0.000 1.013 505 L CA -0.489 54.349 54.840 -0.004 0.000 0.819 505 L CB 1.904 43.996 42.059 0.055 0.000 1.227 505 L HN 0.306 nan 8.230 nan 0.000 0.417 506 V N 6.607 126.336 119.914 -0.310 0.000 2.417 506 V HA 0.498 4.620 4.120 0.002 0.000 0.291 506 V C 0.091 175.958 176.094 -0.377 0.000 1.024 506 V CA -0.442 61.595 62.300 -0.438 0.000 0.861 506 V CB 1.918 33.208 31.823 -0.888 0.000 0.985 506 V HN 0.562 nan 8.190 nan 0.000 0.436 507 I N 3.902 124.305 120.570 -0.278 0.000 2.465 507 I HA 0.837 5.008 4.170 0.002 0.000 0.291 507 I C -0.047 176.014 176.117 -0.094 0.000 1.014 507 I CA -0.679 60.469 61.300 -0.252 0.000 1.093 507 I CB 2.042 39.758 38.000 -0.474 0.000 1.267 507 I HN 0.652 nan 8.210 nan 0.000 0.431 508 A N 4.482 127.332 122.820 0.050 0.000 2.381 508 A HA 0.561 4.882 4.320 0.002 0.000 0.299 508 A C -1.073 176.653 177.584 0.236 0.000 1.049 508 A CA -0.616 51.511 52.037 0.149 0.000 0.715 508 A CB 1.341 20.483 19.000 0.238 0.000 1.222 508 A HN 0.663 nan 8.150 nan 0.000 0.428 509 N N 1.864 120.647 118.700 0.138 0.000 2.408 509 N HA 0.305 5.046 4.740 0.002 0.000 0.257 509 N C -0.632 174.942 175.510 0.108 0.000 1.064 509 N CA -0.538 52.572 53.050 0.100 0.000 0.952 509 N CB 0.136 38.602 38.487 -0.034 0.000 1.093 509 N HN 0.466 nan 8.380 nan 0.000 0.490 510 F N 1.420 121.371 119.950 0.002 0.000 2.692 510 F HA 0.137 4.666 4.527 0.002 0.000 0.303 510 F C 1.068 176.769 175.800 -0.166 0.000 1.114 510 F CA 0.071 58.095 58.000 0.039 0.000 1.361 510 F CB -0.003 39.077 39.000 0.134 0.000 1.063 510 F HN 0.412 nan 8.300 nan 0.000 0.550 511 T N -4.270 110.072 114.554 -0.353 0.000 2.907 511 T HA 0.651 5.002 4.350 0.002 0.000 0.290 511 T C 0.798 174.862 174.700 -1.061 0.000 1.066 511 T CA -0.351 61.431 62.100 -0.529 0.000 1.012 511 T CB 1.722 70.479 68.868 -0.185 0.000 1.184 511 T HN -0.124 nan 8.240 nan 0.000 0.522 512 A N -0.034 122.382 122.820 -0.672 0.000 2.238 512 A HA 0.328 4.649 4.320 0.002 0.000 0.208 512 A C 0.598 177.999 177.584 -0.304 0.000 1.177 512 A CA 0.092 51.834 52.037 -0.491 0.000 0.804 512 A CB -0.636 18.347 19.000 -0.028 0.000 0.823 512 A HN 0.824 nan 8.150 nan 0.000 0.482 513 E N -0.087 119.962 120.200 -0.252 0.000 2.212 513 E HA 0.347 4.698 4.350 0.002 0.000 0.270 513 E C -0.587 175.926 176.600 -0.145 0.000 0.956 513 E CA -0.626 55.689 56.400 -0.142 0.000 0.825 513 E CB 1.201 30.853 29.700 -0.080 0.000 1.167 513 E HN 0.387 nan 8.360 nan 0.000 0.400 514 E N 1.093 121.234 120.200 -0.099 0.000 2.360 514 E HA 0.168 4.520 4.350 0.002 0.000 0.269 514 E C -0.783 175.783 176.600 -0.057 0.000 1.022 514 E CA -0.222 56.126 56.400 -0.087 0.000 0.887 514 E CB 0.393 30.056 29.700 -0.062 0.000 0.990 514 E HN 0.551 nan 8.360 nan 0.000 0.426 515 C N 2.207 121.482 119.300 -0.043 0.000 3.323 515 C HA 0.637 5.098 4.460 0.002 0.000 0.324 515 C C -0.822 174.180 174.990 0.020 0.000 1.428 515 C CA -1.150 57.863 59.018 -0.009 0.000 1.368 515 C CB 0.534 28.274 27.740 -0.000 0.000 1.731 515 C HN 0.516 nan 8.230 nan 0.000 0.455 516 I N 1.756 122.347 120.570 0.036 0.000 2.377 516 I HA 0.425 4.596 4.170 0.002 0.000 0.293 516 I C -0.602 175.580 176.117 0.108 0.000 0.987 516 I CA -0.168 61.166 61.300 0.057 0.000 1.185 516 I CB 1.318 39.328 38.000 0.016 0.000 1.341 516 I HN 0.822 nan 8.210 nan 0.000 0.455 517 F N 6.415 126.366 119.950 0.001 0.000 2.415 517 F HA 0.421 4.950 4.527 0.002 0.000 0.348 517 F C -0.122 175.680 175.800 0.003 0.000 1.119 517 F CA -0.370 57.636 58.000 0.011 0.000 1.069 517 F CB 0.930 39.946 39.000 0.026 0.000 1.124 517 F HN 0.440 nan 8.300 nan 0.000 0.472 518 E N 6.731 126.439 120.200 -0.820 0.000 2.155 518 E HA 0.262 4.614 4.350 0.002 0.000 0.264 518 E C -1.298 174.724 176.600 -0.963 0.000 0.886 518 E CA -1.141 54.875 56.400 -0.641 0.000 0.752 518 E CB 2.156 31.667 29.700 -0.315 0.000 1.133 518 E HN 0.600 nan 8.360 nan 0.000 0.414 519 L N 5.043 125.840 121.223 -0.709 0.000 2.462 519 L HA 0.199 4.541 4.340 0.002 0.000 0.272 519 L C -2.362 174.390 176.870 -0.196 0.000 1.166 519 L CA -1.123 53.489 54.840 -0.380 0.000 0.880 519 L CB 0.078 42.123 42.059 -0.024 0.000 1.142 519 L HN 0.310 nan 8.230 nan 0.000 0.473 520 P HA 0.068 nan 4.420 nan 0.000 0.268 520 P C 0.218 177.507 177.300 -0.019 0.000 1.204 520 P CA -0.198 62.864 63.100 -0.063 0.000 0.768 520 P CB 0.570 32.255 31.700 -0.025 0.000 0.842 521 E N 1.801 121.987 120.200 -0.023 0.000 2.209 521 E HA -0.193 4.158 4.350 0.002 0.000 0.196 521 E C 0.954 177.557 176.600 0.007 0.000 0.993 521 E CA 1.217 57.612 56.400 -0.008 0.000 0.819 521 E CB -0.119 29.571 29.700 -0.018 0.000 0.745 521 E HN 0.490 nan 8.360 nan 0.000 0.477 522 D N 0.372 120.777 120.400 0.008 0.000 2.158 522 D HA -0.160 4.481 4.640 0.002 0.000 0.197 522 D C 0.645 176.966 176.300 0.035 0.000 0.995 522 D CA 0.730 54.740 54.000 0.017 0.000 0.846 522 D CB -0.110 40.700 40.800 0.016 0.000 0.941 522 D HN 0.170 nan 8.370 nan 0.000 0.456 523 I N 0.686 121.289 120.570 0.056 0.000 2.396 523 I HA 0.035 4.207 4.170 0.002 0.000 0.289 523 I C 0.430 176.621 176.117 0.124 0.000 1.056 523 I CA 0.246 61.602 61.300 0.092 0.000 1.365 523 I CB 1.340 39.408 38.000 0.114 0.000 1.407 523 I HN -0.297 nan 8.210 nan 0.000 0.509 524 S N 5.787 121.552 115.700 0.109 0.000 2.502 524 S HA 0.775 5.247 4.470 0.002 0.000 0.304 524 S C -1.059 173.608 174.600 0.110 0.000 1.097 524 S CA -0.486 57.750 58.200 0.060 0.000 1.045 524 S CB 0.602 63.792 63.200 -0.017 0.000 1.019 524 S HN 0.422 nan 8.310 nan 0.000 0.481 525 Y N 0.922 121.219 120.300 -0.006 0.000 2.644 525 Y HA 0.746 5.298 4.550 0.002 0.000 0.338 525 Y C 0.479 176.374 175.900 -0.008 0.000 1.119 525 Y CA -0.601 57.497 58.100 -0.004 0.000 1.060 525 Y CB 0.888 39.341 38.460 -0.011 0.000 1.294 525 Y HN 0.430 nan 8.280 nan 0.000 0.472 526 S N -1.523 114.182 115.700 0.010 0.000 2.727 526 S HA 0.325 4.796 4.470 0.002 0.000 0.249 526 S C -0.265 174.407 174.600 0.120 0.000 1.079 526 S CA 0.094 58.258 58.200 -0.059 0.000 0.912 526 S CB 0.354 63.531 63.200 -0.038 0.000 0.861 526 S HN 0.536 nan 8.310 nan 0.000 0.484 527 E N 0.925 121.249 120.200 0.206 0.000 2.199 527 E HA 0.740 5.092 4.350 0.002 0.000 0.269 527 E C -1.713 174.999 176.600 0.186 0.000 0.899 527 E CA -0.659 55.844 56.400 0.172 0.000 0.772 527 E CB 2.137 31.900 29.700 0.106 0.000 1.155 527 E HN 0.146 nan 8.360 nan 0.000 0.408 528 V N 3.515 123.500 119.914 0.117 0.000 2.709 528 V HA 0.476 4.597 4.120 0.002 0.000 0.308 528 V C -0.858 175.291 176.094 0.090 0.000 1.062 528 V CA -0.728 61.587 62.300 0.024 0.000 0.901 528 V CB 2.046 33.775 31.823 -0.158 0.000 1.003 528 V HN 0.687 nan 8.190 nan 0.000 0.425 529 E N 3.454 123.744 120.200 0.149 0.000 2.260 529 E HA 0.389 4.740 4.350 0.002 0.000 0.266 529 E C -1.656 175.075 176.600 0.219 0.000 0.887 529 E CA -0.894 55.600 56.400 0.157 0.000 0.777 529 E CB 2.079 31.840 29.700 0.102 0.000 1.205 529 E HN 0.572 nan 8.360 nan 0.000 0.414 530 L N 5.750 127.087 121.223 0.190 0.000 2.433 530 L HA 0.071 4.412 4.340 0.002 0.000 0.275 530 L C 0.047 176.903 176.870 -0.024 0.000 1.128 530 L CA 0.197 55.040 54.840 0.005 0.000 0.875 530 L CB 0.489 42.534 42.059 -0.023 0.000 1.171 530 L HN 0.743 nan 8.230 nan 0.000 0.463 531 L N 6.035 127.201 121.223 -0.094 0.000 2.071 531 L HA 0.326 4.667 4.340 0.002 0.000 0.201 531 L C 0.627 177.442 176.870 -0.092 0.000 1.076 531 L CA 1.145 55.944 54.840 -0.070 0.000 0.755 531 L CB -0.366 41.646 42.059 -0.078 0.000 0.915 531 L HN 0.627 nan 8.230 nan 0.000 0.445 532 I N -1.552 118.937 120.570 -0.135 0.000 3.006 532 I HA 0.336 4.507 4.170 0.002 0.000 0.306 532 I C -1.755 174.301 176.117 -0.101 0.000 1.250 532 I CA -0.689 60.477 61.300 -0.224 0.000 0.996 532 I CB 2.018 39.791 38.000 -0.378 0.000 1.261 532 I HN 0.345 nan 8.210 nan 0.000 0.442 533 H N 3.942 122.993 119.070 -0.031 0.000 3.112 533 H HA 0.276 4.834 4.556 0.002 0.000 0.347 533 H C -1.550 173.932 175.328 0.257 0.000 1.188 533 H CA -0.893 55.198 56.048 0.071 0.000 1.240 533 H CB 0.835 30.589 29.762 -0.013 0.000 1.920 533 H HN 0.620 nan 8.280 nan 0.000 0.535 534 N N 0.813 119.684 118.700 0.285 0.000 2.268 534 N HA 0.080 4.822 4.740 0.002 0.000 0.204 534 N C -0.888 174.650 175.510 0.048 0.000 1.124 534 N CA 0.024 53.135 53.050 0.101 0.000 0.838 534 N CB 0.163 38.540 38.487 -0.183 0.000 0.994 534 N HN 0.460 nan 8.380 nan 0.000 0.489 535 Y N -0.445 119.968 120.300 0.189 0.000 2.644 535 Y HA 0.327 4.878 4.550 0.002 0.000 0.338 535 Y C -0.709 175.322 175.900 0.218 0.000 1.119 535 Y CA -1.208 56.985 58.100 0.154 0.000 1.060 535 Y CB 1.457 39.972 38.460 0.092 0.000 1.294 535 Y HN -0.146 nan 8.280 nan 0.000 0.472 536 D N 2.321 122.917 120.400 0.328 0.000 2.352 536 D HA 0.385 5.027 4.640 0.002 0.000 0.245 536 D C -1.072 175.271 176.300 0.072 0.000 1.224 536 D CA 0.397 54.502 54.000 0.175 0.000 0.879 536 D CB 0.688 41.569 40.800 0.135 0.000 1.057 536 D HN 0.276 nan 8.370 nan 0.000 0.491 537 V N 0.570 120.432 119.914 -0.087 0.000 2.638 537 V HA 0.386 4.508 4.120 0.002 0.000 0.306 537 V C 0.054 176.069 176.094 -0.132 0.000 1.052 537 V CA -0.989 61.256 62.300 -0.092 0.000 0.885 537 V CB 2.324 34.099 31.823 -0.079 0.000 0.999 537 V HN 0.231 nan 8.190 nan 0.000 0.424 538 E N 2.752 122.925 120.200 -0.045 0.000 2.373 538 E HA 0.288 4.639 4.350 0.002 0.000 0.233 538 E C -0.682 175.927 176.600 0.016 0.000 1.035 538 E CA -0.241 56.146 56.400 -0.022 0.000 0.930 538 E CB 0.794 30.492 29.700 -0.002 0.000 1.278 538 E HN 0.750 nan 8.360 nan 0.000 0.452 539 N N 1.194 119.923 118.700 0.048 0.000 2.444 539 N HA 0.423 5.164 4.740 0.002 0.000 0.271 539 N C -0.661 174.910 175.510 0.101 0.000 1.069 539 N CA 0.216 53.340 53.050 0.122 0.000 0.965 539 N CB 1.061 39.714 38.487 0.277 0.000 1.092 539 N HN 0.450 nan 8.380 nan 0.000 0.476 540 G N 2.812 111.635 108.800 0.038 0.000 2.219 540 G HA2 0.154 4.115 3.960 0.002 0.000 0.304 540 G HA3 0.154 4.115 3.960 0.002 0.000 0.304 540 G C -2.719 172.187 174.900 0.010 0.000 1.712 540 G CA -0.902 44.195 45.100 -0.005 0.000 0.905 540 G HN 0.500 nan 8.290 nan 0.000 0.706 541 P HA 0.514 nan 4.420 nan 0.000 0.289 541 P C 0.864 178.122 177.300 -0.070 0.000 1.299 541 P CA -0.660 62.434 63.100 -0.011 0.000 0.766 541 P CB 1.040 32.761 31.700 0.035 0.000 1.226 542 I N -3.733 116.753 120.570 -0.139 0.000 3.936 542 I HA 0.199 4.370 4.170 0.002 0.000 0.330 542 I C 0.957 177.089 176.117 0.025 0.000 1.509 542 I CA -0.337 60.855 61.300 -0.180 0.000 1.126 542 I CB 0.084 37.718 38.000 -0.610 0.000 1.115 542 I HN -0.025 nan 8.210 nan 0.000 0.424 543 E N 1.859 122.079 120.200 0.033 0.000 2.112 543 E HA 0.041 4.393 4.350 0.002 0.000 0.190 543 E C 0.287 176.879 176.600 -0.014 0.000 0.979 543 E CA 0.572 56.985 56.400 0.022 0.000 0.814 543 E CB -0.007 29.708 29.700 0.025 0.000 0.762 543 E HN 0.538 nan 8.360 nan 0.000 0.460 544 N N 0.375 119.095 118.700 0.033 0.000 2.500 544 N HA 0.270 5.011 4.740 0.002 0.000 0.291 544 N C -1.561 174.005 175.510 0.094 0.000 1.092 544 N CA -0.211 52.860 53.050 0.035 0.000 0.890 544 N CB 1.217 39.704 38.487 0.001 0.000 1.466 544 N HN -0.122 nan 8.380 nan 0.000 0.507 545 I N 1.783 122.457 120.570 0.172 0.000 2.498 545 I HA 0.247 4.419 4.170 0.002 0.000 0.290 545 I C 0.018 176.206 176.117 0.117 0.000 1.032 545 I CA -0.626 60.767 61.300 0.155 0.000 1.073 545 I CB 2.266 40.394 38.000 0.213 0.000 1.251 545 I HN 0.250 nan 8.210 nan 0.000 0.426 546 T N 6.570 121.156 114.554 0.052 0.000 2.728 546 T HA 0.383 4.735 4.350 0.002 0.000 0.296 546 T C -0.241 174.446 174.700 -0.022 0.000 0.940 546 T CA -0.419 61.690 62.100 0.016 0.000 1.013 546 T CB 0.535 69.399 68.868 -0.007 0.000 0.912 546 T HN 0.073 nan 8.240 nan 0.000 0.484 547 L N 4.254 125.461 121.223 -0.027 0.000 2.276 547 L HA 0.452 4.793 4.340 0.002 0.000 0.286 547 L C 0.733 177.500 176.870 -0.171 0.000 1.061 547 L CA -0.309 54.478 54.840 -0.088 0.000 0.807 547 L CB 0.629 42.666 42.059 -0.037 0.000 1.177 547 L HN 0.518 nan 8.230 nan 0.000 0.429 548 R N 4.018 124.324 120.500 -0.323 0.000 2.652 548 R HA 0.313 4.654 4.340 0.002 0.000 0.271 548 R C -2.174 173.938 176.300 -0.313 0.000 1.129 548 R CA -1.351 54.516 56.100 -0.388 0.000 1.200 548 R CB -0.405 29.444 30.300 -0.752 0.000 1.146 548 R HN 0.388 nan 8.270 nan 0.000 0.581 549 P HA -0.080 nan 4.420 nan 0.000 0.262 549 P C -0.891 176.331 177.300 -0.129 0.000 1.182 549 P CA 0.726 63.613 63.100 -0.355 0.000 0.761 549 P CB 0.093 31.446 31.700 -0.579 0.000 0.795 550 Y N -0.848 119.361 120.300 -0.151 0.000 4.538 550 Y HA -0.291 4.260 4.550 0.002 0.000 0.225 550 Y C 0.945 176.871 175.900 0.044 0.000 1.074 550 Y CA 0.981 59.033 58.100 -0.080 0.000 1.942 550 Y CB -2.314 36.074 38.460 -0.120 0.000 1.618 550 Y HN 0.421 nan 8.280 nan 0.000 0.642 551 E N 1.136 121.429 120.200 0.155 0.000 2.392 551 E HA 0.502 4.854 4.350 0.002 0.000 0.264 551 E C 0.117 176.780 176.600 0.105 0.000 1.024 551 E CA 0.468 56.985 56.400 0.195 0.000 0.903 551 E CB 0.627 30.253 29.700 -0.123 0.000 0.963 551 E HN 0.346 nan 8.360 nan 0.000 0.432 552 A N 5.105 127.999 122.820 0.123 0.000 2.515 552 A HA 0.720 5.041 4.320 0.002 0.000 0.298 552 A C -0.830 176.780 177.584 0.044 0.000 1.059 552 A CA -0.876 51.195 52.037 0.056 0.000 0.698 552 A CB 1.369 20.398 19.000 0.048 0.000 1.289 552 A HN 0.685 nan 8.150 nan 0.000 0.404 553 M N 0.466 120.031 119.600 -0.059 0.000 2.534 553 M HA 0.737 5.218 4.480 0.002 0.000 0.280 553 M C -2.076 174.049 176.300 -0.292 0.000 1.217 553 M CA -0.750 54.447 55.300 -0.172 0.000 0.893 553 M CB 1.721 34.157 32.600 -0.273 0.000 1.730 553 M HN 0.346 nan 8.290 nan 0.000 0.483 554 V N 2.261 121.951 119.914 -0.375 0.000 2.588 554 V HA 0.687 4.808 4.120 0.002 0.000 0.304 554 V C -1.386 174.443 176.094 -0.441 0.000 1.042 554 V CA -0.308 61.805 62.300 -0.312 0.000 0.877 554 V CB 2.025 33.741 31.823 -0.178 0.000 0.996 554 V HN 0.764 nan 8.190 nan 0.000 0.425 555 F N 2.545 122.441 119.950 -0.091 0.000 2.546 555 F HA 0.583 5.112 4.527 0.002 0.000 0.320 555 F C 0.180 175.946 175.800 -0.057 0.000 1.076 555 F CA -0.807 57.146 58.000 -0.078 0.000 0.928 555 F CB 2.016 40.942 39.000 -0.123 0.000 1.189 555 F HN 0.238 nan 8.300 nan 0.000 0.465 556 K N 4.167 124.677 120.400 0.183 0.000 2.339 556 K HA 0.534 4.855 4.320 0.002 0.000 0.264 556 K C -1.534 175.127 176.600 0.101 0.000 0.986 556 K CA -0.372 55.983 56.287 0.114 0.000 0.866 556 K CB 0.774 33.328 32.500 0.090 0.000 1.103 556 K HN 0.669 nan 8.250 nan 0.000 0.441 557 L N 5.645 126.916 121.223 0.079 0.000 2.272 557 L HA 0.391 4.732 4.340 0.002 0.000 0.289 557 L C 0.038 176.975 176.870 0.111 0.000 1.032 557 L CA -0.585 54.298 54.840 0.071 0.000 0.810 557 L CB 0.916 43.004 42.059 0.049 0.000 1.205 557 L HN 0.810 nan 8.230 nan 0.000 0.422 558 K N 0.000 120.475 120.400 0.125 0.000 2.780 558 K HA 0.000 4.321 4.320 0.002 0.000 0.191 558 K CA 0.000 56.351 56.287 0.107 0.000 0.838 558 K CB 0.000 32.561 32.500 0.101 0.000 1.064 558 K HN 0.000 nan 8.250 nan 0.000 0.543