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 2qfp_1_D DATA FIRST_RESID 9 DATA SEQUENCE RDMPLDSDVF RVPPGYNAPQ QVHITQGDLV GRAMIISWVT MDEPGSSAVR DATA SEQUENCE YWSEKNGRKR IAKGKMSTYR FFNYSSGFIH HTTIRKLKYN TKYYYEVGLR DATA SEQUENCE NTTRRFSFIT PPQTGLDVPY TFGLIGDLGQ SFDSNTTLSH YELSPKKGQT DATA SEQUENCE VLFVGDLSYA DRYPNHDNVR WDTWGRFTER SVAYQPWIWT AGNHEIEFAP DATA SEQUENCE EINETEPFKP FSYRYHVPYE ASQSTSPFWY SIKRASAHII VLSSYSAYGR DATA SEQUENCE GTPQYTWLKK ELRKVKRSET PWLIVLMHSP LYNSYNHHFM EGEAMRTKFE DATA SEQUENCE AWFVKYKVDV VFAGHVHAYE RSERVSNIAY KITNGLCTPV KDQSAPVYIT DATA SEQUENCE IGDAGNYGVI DSNMIQPQPE YSAFREASFG HGMFDIKNRT HAHFSWNRNQ DATA SEQUENCE DGVAVEADSV WFFNRHWYPV DDST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.363 176.300 0.106 0.000 0.893 9 R CA 0.000 56.190 56.100 0.151 0.000 0.921 9 R CB 0.000 30.366 30.300 0.111 0.000 0.687 10 D N 2.038 122.469 120.400 0.051 0.000 2.372 10 D HA 0.168 4.808 4.640 -0.000 0.000 0.243 10 D C 0.644 176.871 176.300 -0.122 0.000 1.121 10 D CA 0.404 54.394 54.000 -0.018 0.000 0.898 10 D CB 0.653 41.516 40.800 0.106 0.000 1.202 10 D HN -0.053 nan 8.370 nan 0.000 0.428 11 M N 3.629 123.008 119.600 -0.368 0.000 2.238 11 M HA 0.152 4.632 4.480 -0.000 0.000 0.350 11 M C -1.858 174.454 176.300 0.019 0.000 1.321 11 M CA -1.222 53.751 55.300 -0.546 0.000 1.097 11 M CB 0.473 32.561 32.600 -0.853 0.000 1.713 11 M HN 0.107 nan 8.290 nan 0.000 0.455 12 P HA 0.014 nan 4.420 nan 0.000 0.270 12 P C 0.399 177.865 177.300 0.277 0.000 1.223 12 P CA -0.062 63.139 63.100 0.168 0.000 0.785 12 P CB 0.715 32.502 31.700 0.146 0.000 0.923 13 L N 1.140 122.485 121.223 0.203 0.000 2.081 13 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 13 L C 1.780 178.797 176.870 0.246 0.000 1.080 13 L CA 2.282 57.234 54.840 0.188 0.000 0.754 13 L CB -1.160 40.940 42.059 0.069 0.000 0.893 13 L HN 0.454 nan 8.230 nan 0.000 0.433 14 D N -1.523 118.982 120.400 0.174 0.000 2.363 14 D HA -0.047 4.593 4.640 -0.000 0.000 0.226 14 D C 0.678 177.051 176.300 0.121 0.000 1.020 14 D CA 0.000 54.081 54.000 0.135 0.000 0.892 14 D CB -0.138 40.722 40.800 0.100 0.000 0.900 14 D HN 0.057 nan 8.370 nan 0.000 0.531 15 S N 1.231 117.007 115.700 0.128 0.000 2.568 15 S HA -0.023 4.447 4.470 -0.000 0.000 0.282 15 S C 1.176 175.753 174.600 -0.038 0.000 1.338 15 S CA -0.109 58.072 58.200 -0.031 0.000 1.045 15 S CB 0.891 63.903 63.200 -0.314 0.000 0.873 15 S HN 0.433 nan 8.310 nan 0.000 0.516 16 D N 1.656 122.027 120.400 -0.048 0.000 2.218 16 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 16 D C 1.528 177.814 176.300 -0.024 0.000 0.976 16 D CA 0.569 54.564 54.000 -0.008 0.000 0.853 16 D CB -0.267 40.536 40.800 0.006 0.000 0.939 16 D HN 0.332 nan 8.370 nan 0.000 0.481 17 V N -0.409 119.409 119.914 -0.160 0.000 3.217 17 V HA -0.080 4.040 4.120 -0.000 0.000 0.264 17 V C 0.853 176.941 176.094 -0.009 0.000 1.135 17 V CA 0.707 62.933 62.300 -0.125 0.000 1.142 17 V CB -0.689 30.992 31.823 -0.236 0.000 0.754 17 V HN -0.019 nan 8.190 nan 0.000 0.484 18 F N 0.095 120.078 119.950 0.054 0.000 2.641 18 F HA 0.448 4.975 4.527 -0.000 0.000 0.302 18 F C 1.134 176.973 175.800 0.065 0.000 1.098 18 F CA -1.044 56.991 58.000 0.058 0.000 1.318 18 F CB -0.626 38.386 39.000 0.020 0.000 1.035 18 F HN 0.007 nan 8.300 nan 0.000 0.551 19 R N 1.099 121.727 120.500 0.213 0.000 2.538 19 R HA 0.173 4.513 4.340 -0.000 0.000 0.282 19 R C -0.478 175.910 176.300 0.147 0.000 1.009 19 R CA 0.125 56.315 56.100 0.150 0.000 1.063 19 R CB 0.452 30.816 30.300 0.108 0.000 0.945 19 R HN 0.026 nan 8.270 nan 0.000 0.414 20 V N 7.718 127.705 119.914 0.122 0.000 2.406 20 V HA 0.422 4.542 4.120 -0.000 0.000 0.272 20 V C -1.915 174.236 176.094 0.094 0.000 1.043 20 V CA -2.215 60.151 62.300 0.109 0.000 0.915 20 V CB 1.057 32.935 31.823 0.092 0.000 0.988 20 V HN 0.889 nan 8.190 nan 0.000 0.466 21 P HA 0.201 nan 4.420 nan 0.000 0.264 21 P C -2.581 174.757 177.300 0.064 0.000 1.193 21 P CA -0.724 62.425 63.100 0.081 0.000 0.763 21 P CB 0.050 31.806 31.700 0.093 0.000 0.810 22 P HA 0.257 nan 4.420 nan 0.000 0.272 22 P C 0.241 177.572 177.300 0.051 0.000 1.230 22 P CA 0.621 63.752 63.100 0.052 0.000 0.788 22 P CB 0.461 32.188 31.700 0.045 0.000 0.949 23 G N 0.232 109.072 108.800 0.066 0.000 2.617 23 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.686 23 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.686 23 G C -1.598 173.367 174.900 0.108 0.000 1.214 23 G CA -0.891 44.260 45.100 0.084 0.000 0.796 23 G HN 0.584 nan 8.290 nan 0.000 0.654 24 Y N 2.454 122.774 120.300 0.034 0.000 2.465 24 Y HA 0.386 4.936 4.550 -0.000 0.000 0.331 24 Y C 1.533 177.464 175.900 0.052 0.000 1.102 24 Y CA 1.006 59.131 58.100 0.041 0.000 1.358 24 Y CB 0.278 38.757 38.460 0.031 0.000 1.213 24 Y HN 1.029 nan 8.280 nan 0.000 0.525 25 N N 3.136 121.426 118.700 -0.683 0.000 2.735 25 N HA -0.242 4.498 4.740 -0.000 0.000 0.248 25 N C -0.911 174.520 175.510 -0.132 0.000 1.083 25 N CA 0.169 52.945 53.050 -0.457 0.000 0.703 25 N CB -0.661 37.506 38.487 -0.533 0.000 1.005 25 N HN 0.787 nan 8.380 nan 0.000 0.550 26 A N 0.846 123.630 122.820 -0.061 0.000 2.524 26 A HA 0.338 4.658 4.320 -0.000 0.000 0.250 26 A C -2.004 175.614 177.584 0.056 0.000 1.078 26 A CA -0.574 51.469 52.037 0.010 0.000 0.761 26 A CB 0.285 19.303 19.000 0.031 0.000 1.012 26 A HN 0.184 nan 8.150 nan 0.000 0.500 27 P HA 0.189 nan 4.420 nan 0.000 0.266 27 P C -0.402 176.992 177.300 0.156 0.000 1.195 27 P CA 0.292 63.475 63.100 0.137 0.000 0.768 27 P CB 0.533 32.185 31.700 -0.081 0.000 0.838 28 Q N 0.940 120.864 119.800 0.205 0.000 2.553 28 Q HA 0.451 4.791 4.340 -0.000 0.000 0.293 28 Q C -0.932 175.174 176.000 0.176 0.000 1.038 28 Q CA -1.065 54.841 55.803 0.171 0.000 0.777 28 Q CB 1.161 29.987 28.738 0.146 0.000 1.487 28 Q HN 0.215 nan 8.270 nan 0.000 0.426 29 Q N -0.789 119.104 119.800 0.155 0.000 2.463 29 Q HA -0.126 4.214 4.340 -0.000 0.000 0.299 29 Q C -0.872 175.244 176.000 0.194 0.000 1.353 29 Q CA 0.522 56.431 55.803 0.177 0.000 0.828 29 Q CB -1.783 27.074 28.738 0.198 0.000 1.157 29 Q HN 0.455 nan 8.270 nan 0.000 0.436 30 V N 1.307 121.247 119.914 0.043 0.000 2.637 30 V HA 0.338 4.458 4.120 -0.000 0.000 0.296 30 V C 0.267 176.324 176.094 -0.062 0.000 1.046 30 V CA 0.590 62.815 62.300 -0.125 0.000 1.066 30 V CB 0.597 32.096 31.823 -0.540 0.000 0.968 30 V HN 0.506 nan 8.190 nan 0.000 0.483 31 H N 2.535 121.545 119.070 -0.099 0.000 3.079 31 H HA 0.781 5.337 4.556 -0.000 0.000 0.356 31 H C -0.876 174.454 175.328 0.003 0.000 1.221 31 H CA -1.101 54.922 56.048 -0.042 0.000 1.185 31 H CB 1.289 31.112 29.762 0.101 0.000 1.882 31 H HN 0.654 nan 8.280 nan 0.000 0.543 32 I N -0.522 120.115 120.570 0.112 0.000 3.108 32 I HA 0.962 5.132 4.170 -0.000 0.000 0.312 32 I C -1.286 174.920 176.117 0.148 0.000 1.095 32 I CA -0.818 60.487 61.300 0.008 0.000 1.000 32 I CB 2.786 40.660 38.000 -0.210 0.000 1.229 32 I HN 0.779 nan 8.210 nan 0.000 0.454 33 T N 1.008 115.596 114.554 0.057 0.000 2.786 33 T HA 0.189 4.539 4.350 -0.000 0.000 0.316 33 T C -1.086 173.606 174.700 -0.012 0.000 1.503 33 T CA -0.629 61.529 62.100 0.098 0.000 1.019 33 T CB 1.546 70.556 68.868 0.237 0.000 1.415 33 T HN 0.826 nan 8.240 nan 0.000 0.496 34 Q N 0.106 119.917 119.800 0.018 0.000 2.349 34 Q HA 0.401 4.741 4.340 -0.000 0.000 0.287 34 Q C 0.875 176.851 176.000 -0.040 0.000 1.044 34 Q CA 0.564 56.355 55.803 -0.019 0.000 0.918 34 Q CB 0.206 28.972 28.738 0.047 0.000 1.242 34 Q HN 0.955 nan 8.270 nan 0.000 0.405 35 G N 3.218 111.965 108.800 -0.089 0.000 3.324 35 G HA2 0.116 4.076 3.960 -0.000 0.000 0.251 35 G HA3 0.116 4.076 3.960 -0.000 0.000 0.251 35 G C -0.687 174.159 174.900 -0.091 0.000 1.072 35 G CA 0.245 45.284 45.100 -0.101 0.000 0.787 35 G HN 0.809 nan 8.290 nan 0.000 0.537 36 D N -1.239 119.127 120.400 -0.057 0.000 2.825 36 D HA 0.167 4.807 4.640 -0.000 0.000 0.327 36 D C 0.714 177.016 176.300 0.003 0.000 1.277 36 D CA -0.785 53.191 54.000 -0.039 0.000 0.950 36 D CB 0.778 41.552 40.800 -0.044 0.000 1.438 36 D HN -0.167 nan 8.370 nan 0.000 0.526 37 L N 0.418 121.650 121.223 0.014 0.000 2.068 37 L HA 0.033 4.373 4.340 -0.000 0.000 0.204 37 L C 2.092 178.982 176.870 0.033 0.000 1.076 37 L CA 1.932 56.789 54.840 0.030 0.000 0.753 37 L CB -0.337 41.740 42.059 0.029 0.000 0.910 37 L HN 0.543 nan 8.230 nan 0.000 0.439 38 V N -3.493 116.457 119.914 0.060 0.000 3.235 38 V HA 0.463 4.583 4.120 -0.000 0.000 0.259 38 V C 1.503 177.705 176.094 0.180 0.000 1.133 38 V CA 0.695 63.066 62.300 0.118 0.000 1.128 38 V CB -0.300 31.636 31.823 0.188 0.000 0.757 38 V HN 0.569 nan 8.190 nan 0.000 0.469 39 G N 1.981 110.848 108.800 0.112 0.000 2.184 39 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.206 39 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.206 39 G C 0.756 175.671 174.900 0.026 0.000 0.995 39 G CA 0.080 45.243 45.100 0.106 0.000 0.651 39 G HN 0.741 nan 8.290 nan 0.000 0.511 40 R N -0.035 120.415 120.500 -0.083 0.000 2.391 40 R HA 0.712 5.052 4.340 -0.000 0.000 0.249 40 R C 0.633 176.833 176.300 -0.167 0.000 0.957 40 R CA 0.657 56.613 56.100 -0.240 0.000 1.093 40 R CB 0.282 30.352 30.300 -0.382 0.000 1.156 40 R HN 1.007 nan 8.270 nan 0.000 0.526 41 A N 0.944 123.681 122.820 -0.138 0.000 2.556 41 A HA 0.753 5.073 4.320 -0.000 0.000 0.294 41 A C -1.434 176.018 177.584 -0.220 0.000 1.091 41 A CA -0.901 51.030 52.037 -0.177 0.000 0.704 41 A CB 1.984 20.902 19.000 -0.137 0.000 1.300 41 A HN 0.239 nan 8.150 nan 0.000 0.406 42 M N 1.278 120.698 119.600 -0.300 0.000 2.378 42 M HA 0.603 5.083 4.480 -0.000 0.000 0.289 42 M C -1.996 174.120 176.300 -0.307 0.000 1.136 42 M CA -0.229 54.840 55.300 -0.383 0.000 0.917 42 M CB 1.645 33.791 32.600 -0.757 0.000 1.669 42 M HN 0.540 nan 8.290 nan 0.000 0.461 43 I N 5.734 126.175 120.570 -0.214 0.000 2.304 43 I HA 0.366 4.536 4.170 -0.000 0.000 0.291 43 I C -0.674 175.355 176.117 -0.146 0.000 1.018 43 I CA -0.661 60.563 61.300 -0.127 0.000 1.260 43 I CB 0.714 38.698 38.000 -0.028 0.000 1.390 43 I HN 0.484 nan 8.210 nan 0.000 0.475 44 I N 5.517 126.004 120.570 -0.138 0.000 2.331 44 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 44 I C 0.194 176.341 176.117 0.051 0.000 0.998 44 I CA -0.065 61.156 61.300 -0.132 0.000 1.267 44 I CB 1.147 39.039 38.000 -0.179 0.000 1.386 44 I HN 0.479 nan 8.210 nan 0.000 0.476 45 S N 6.133 121.777 115.700 -0.092 0.000 2.570 45 S HA 0.820 5.290 4.470 -0.000 0.000 0.286 45 S C -1.136 173.348 174.600 -0.194 0.000 1.099 45 S CA -0.705 57.287 58.200 -0.347 0.000 0.913 45 S CB 2.554 65.310 63.200 -0.740 0.000 1.085 45 S HN 0.710 nan 8.310 nan 0.000 0.480 46 W N -0.420 120.587 121.300 -0.488 0.000 2.986 46 W HA 0.700 5.360 4.660 -0.000 0.000 0.345 46 W C -2.714 173.750 176.519 -0.091 0.000 1.191 46 W CA -1.029 56.156 57.345 -0.266 0.000 1.170 46 W CB 0.162 29.508 29.460 -0.190 0.000 1.438 46 W HN 0.478 nan 8.180 nan 0.000 0.567 47 V N 2.156 122.157 119.914 0.145 0.000 2.680 47 V HA 0.808 4.928 4.120 -0.000 0.000 0.309 47 V C -0.211 176.019 176.094 0.226 0.000 1.052 47 V CA -0.588 61.768 62.300 0.094 0.000 0.908 47 V CB 1.867 33.723 31.823 0.054 0.000 1.001 47 V HN 0.671 nan 8.190 nan 0.000 0.431 48 T N 1.550 116.250 114.554 0.244 0.000 2.824 48 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 48 T C 0.326 175.166 174.700 0.232 0.000 0.993 48 T CA -0.769 61.480 62.100 0.249 0.000 0.967 48 T CB 1.698 70.744 68.868 0.296 0.000 0.960 48 T HN 0.343 nan 8.240 nan 0.000 0.441 49 M N 1.118 120.791 119.600 0.122 0.000 2.514 49 M HA 0.156 4.636 4.480 -0.000 0.000 0.258 49 M C 0.864 177.230 176.300 0.111 0.000 1.159 49 M CA 0.389 55.728 55.300 0.065 0.000 1.116 49 M CB -0.594 32.013 32.600 0.012 0.000 1.333 49 M HN 0.642 nan 8.290 nan 0.000 0.487 50 D N 1.661 122.087 120.400 0.044 0.000 2.183 50 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 50 D C 0.543 176.910 176.300 0.112 0.000 0.962 50 D CA 0.851 54.849 54.000 -0.004 0.000 0.849 50 D CB 0.583 41.148 40.800 -0.391 0.000 0.978 50 D HN 0.556 nan 8.370 nan 0.000 0.488 51 E N -1.575 118.667 120.200 0.070 0.000 2.416 51 E HA 0.206 4.556 4.350 -0.000 0.000 0.280 51 E C -2.666 173.644 176.600 -0.483 0.000 1.055 51 E CA -1.317 54.997 56.400 -0.143 0.000 0.825 51 E CB 1.712 31.375 29.700 -0.061 0.000 1.312 51 E HN -0.366 nan 8.360 nan 0.000 0.452 52 P HA -0.212 nan 4.420 nan 0.000 0.219 52 P C 0.777 178.004 177.300 -0.122 0.000 1.158 52 P CA 2.890 65.461 63.100 -0.880 0.000 0.895 52 P CB -0.243 31.066 31.700 -0.652 0.000 0.792 53 G N -1.511 107.246 108.800 -0.072 0.000 2.806 53 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 53 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 53 G C -0.080 174.897 174.900 0.129 0.000 1.387 53 G CA -0.201 44.932 45.100 0.055 0.000 0.884 53 G HN 0.450 nan 8.290 nan 0.000 0.560 54 S N -1.372 114.404 115.700 0.125 0.000 2.616 54 S HA 0.663 5.132 4.470 -0.000 0.000 0.277 54 S C 1.196 175.947 174.600 0.251 0.000 1.234 54 S CA 0.515 58.812 58.200 0.161 0.000 1.028 54 S CB 1.491 64.768 63.200 0.128 0.000 0.988 54 S HN 1.265 nan 8.310 nan 0.000 0.522 55 S N 2.016 117.891 115.700 0.291 0.000 2.557 55 S HA 0.388 4.858 4.470 -0.000 0.000 0.223 55 S C 0.438 175.269 174.600 0.384 0.000 0.969 55 S CA -0.207 58.211 58.200 0.363 0.000 0.927 55 S CB 0.018 63.341 63.200 0.206 0.000 0.806 55 S HN 0.864 nan 8.310 nan 0.000 0.489 56 A N 1.452 124.447 122.820 0.291 0.000 2.425 56 A HA 0.567 4.887 4.320 -0.000 0.000 0.249 56 A C -0.136 177.594 177.584 0.244 0.000 1.084 56 A CA -0.086 52.090 52.037 0.232 0.000 0.781 56 A CB 0.379 19.476 19.000 0.162 0.000 1.019 56 A HN 0.216 nan 8.150 nan 0.000 0.490 57 V N 3.020 123.074 119.914 0.233 0.000 2.444 57 V HA 0.438 4.558 4.120 -0.000 0.000 0.294 57 V C 0.216 176.500 176.094 0.316 0.000 1.022 57 V CA -0.581 61.849 62.300 0.216 0.000 0.850 57 V CB 1.475 33.413 31.823 0.192 0.000 0.992 57 V HN 0.976 nan 8.190 nan 0.000 0.426 58 R N 4.324 125.008 120.500 0.306 0.000 2.265 58 R HA 0.621 4.961 4.340 -0.000 0.000 0.319 58 R C -1.399 175.207 176.300 0.509 0.000 1.006 58 R CA -0.372 55.950 56.100 0.371 0.000 0.880 58 R CB 0.946 31.438 30.300 0.320 0.000 1.077 58 R HN 0.777 nan 8.270 nan 0.000 0.454 59 Y N 1.888 122.399 120.300 0.352 0.000 2.562 59 Y HA 0.751 5.301 4.550 -0.000 0.000 0.345 59 Y C -1.819 174.344 175.900 0.439 0.000 1.045 59 Y CA -1.815 56.428 58.100 0.239 0.000 1.028 59 Y CB 0.896 39.431 38.460 0.125 0.000 1.297 59 Y HN 0.697 nan 8.280 nan 0.000 0.463 60 W N 0.716 122.157 121.300 0.236 0.000 3.248 60 W HA 0.747 5.407 4.660 -0.000 0.000 0.311 60 W C -1.473 175.256 176.519 0.349 0.000 1.258 60 W CA -1.360 56.086 57.345 0.170 0.000 1.191 60 W CB 1.056 30.534 29.460 0.031 0.000 1.389 60 W HN 0.758 nan 8.180 nan 0.000 0.561 61 S N 0.506 116.433 115.700 0.378 0.000 2.585 61 S HA 0.025 4.495 4.470 -0.000 0.000 0.273 61 S C 0.984 175.654 174.600 0.117 0.000 1.339 61 S CA 0.340 58.518 58.200 -0.037 0.000 1.028 61 S CB 1.302 64.450 63.200 -0.087 0.000 0.906 61 S HN 0.746 nan 8.310 nan 0.000 0.528 62 E N 2.240 122.439 120.200 -0.003 0.000 2.208 62 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 62 E C 1.495 178.151 176.600 0.093 0.000 0.988 62 E CA 1.182 57.673 56.400 0.152 0.000 0.828 62 E CB 0.017 29.787 29.700 0.118 0.000 0.763 62 E HN 0.778 nan 8.360 nan 0.000 0.478 63 K N -0.384 120.032 120.400 0.026 0.000 2.161 63 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 63 K C 2.174 178.799 176.600 0.042 0.000 1.035 63 K CA 0.362 56.664 56.287 0.025 0.000 0.970 63 K CB -0.463 32.036 32.500 -0.001 0.000 0.866 63 K HN -0.123 nan 8.250 nan 0.000 0.461 64 N N 1.053 119.781 118.700 0.047 0.000 2.007 64 N HA -0.188 4.552 4.740 -0.000 0.000 0.197 64 N C 1.563 177.121 175.510 0.080 0.000 1.050 64 N CA 2.871 55.961 53.050 0.067 0.000 0.856 64 N CB -0.423 38.122 38.487 0.096 0.000 1.050 64 N HN 0.582 nan 8.380 nan 0.000 0.423 65 G N 0.372 109.263 108.800 0.152 0.000 2.268 65 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.240 65 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.240 65 G C 0.419 175.355 174.900 0.061 0.000 1.010 65 G CA 0.416 45.595 45.100 0.131 0.000 0.618 65 G HN 0.656 nan 8.290 nan 0.000 0.516 66 R N 1.826 122.368 120.500 0.070 0.000 2.507 66 R HA 0.246 4.586 4.340 -0.000 0.000 0.341 66 R C 0.173 176.498 176.300 0.041 0.000 0.960 66 R CA 0.231 56.345 56.100 0.023 0.000 1.032 66 R CB -0.001 30.317 30.300 0.031 0.000 0.933 66 R HN 0.333 nan 8.270 nan 0.000 0.418 67 K N 4.991 125.368 120.400 -0.038 0.000 2.322 67 K HA 0.156 4.476 4.320 -0.000 0.000 0.283 67 K C -0.031 176.516 176.600 -0.088 0.000 1.042 67 K CA 0.098 56.376 56.287 -0.015 0.000 0.958 67 K CB 1.098 33.507 32.500 -0.151 0.000 0.984 67 K HN 0.505 nan 8.250 nan 0.000 0.473 68 R N 2.138 122.499 120.500 -0.232 0.000 2.912 68 R HA 0.597 4.937 4.340 -0.000 0.000 0.262 68 R C -0.425 175.793 176.300 -0.136 0.000 1.057 68 R CA -0.931 55.016 56.100 -0.254 0.000 0.981 68 R CB 1.466 31.527 30.300 -0.398 0.000 1.201 68 R HN 0.434 nan 8.270 nan 0.000 0.484 69 I N 0.557 121.172 120.570 0.075 0.000 2.608 69 I HA 0.547 4.717 4.170 -0.000 0.000 0.295 69 I C -0.718 175.575 176.117 0.294 0.000 1.049 69 I CA -0.947 60.483 61.300 0.216 0.000 1.063 69 I CB 2.261 40.345 38.000 0.140 0.000 1.248 69 I HN 0.627 nan 8.210 nan 0.000 0.424 70 A N 5.533 128.537 122.820 0.308 0.000 2.342 70 A HA 0.721 5.041 4.320 -0.000 0.000 0.323 70 A C -0.897 176.782 177.584 0.158 0.000 1.125 70 A CA -0.765 51.396 52.037 0.207 0.000 0.785 70 A CB 1.144 20.219 19.000 0.124 0.000 1.221 70 A HN 0.501 nan 8.150 nan 0.000 0.463 71 K N 1.540 122.009 120.400 0.115 0.000 2.183 71 K HA 0.577 4.897 4.320 -0.000 0.000 0.274 71 K C 0.391 177.041 176.600 0.083 0.000 1.009 71 K CA 0.002 56.351 56.287 0.103 0.000 0.888 71 K CB 1.680 34.225 32.500 0.075 0.000 1.078 71 K HN 0.855 nan 8.250 nan 0.000 0.459 72 G N 1.636 110.494 108.800 0.097 0.000 3.075 72 G HA2 0.517 4.477 3.960 -0.000 0.000 0.253 72 G HA3 0.517 4.477 3.960 -0.000 0.000 0.253 72 G C -0.809 174.103 174.900 0.020 0.000 1.353 72 G CA -0.416 44.718 45.100 0.057 0.000 1.051 72 G HN 0.229 nan 8.290 nan 0.000 0.553 73 K N 0.054 120.439 120.400 -0.024 0.000 2.267 73 K HA 0.510 4.830 4.320 -0.000 0.000 0.246 73 K C -0.773 175.733 176.600 -0.156 0.000 0.954 73 K CA -0.752 55.504 56.287 -0.052 0.000 0.824 73 K CB 2.195 34.682 32.500 -0.021 0.000 1.167 73 K HN 0.448 nan 8.250 nan 0.000 0.431 74 M N 1.461 120.955 119.600 -0.177 0.000 2.528 74 M HA 0.385 4.865 4.480 -0.000 0.000 0.321 74 M C -0.891 175.314 176.300 -0.158 0.000 1.153 74 M CA -0.195 54.904 55.300 -0.336 0.000 0.951 74 M CB 1.626 34.003 32.600 -0.371 0.000 1.705 74 M HN 0.732 nan 8.290 nan 0.000 0.451 75 S N 2.015 117.632 115.700 -0.139 0.000 2.615 75 S HA 0.902 5.372 4.470 -0.000 0.000 0.269 75 S C -0.704 173.920 174.600 0.040 0.000 1.161 75 S CA -0.428 57.795 58.200 0.038 0.000 0.817 75 S CB 1.936 65.240 63.200 0.173 0.000 1.131 75 S HN 0.910 nan 8.310 nan 0.000 0.467 76 T N -1.531 113.063 114.554 0.067 0.000 2.812 76 T HA 0.868 5.218 4.350 -0.000 0.000 0.294 76 T C -1.287 173.316 174.700 -0.161 0.000 1.159 76 T CA -0.733 61.319 62.100 -0.081 0.000 1.008 76 T CB 1.290 70.070 68.868 -0.146 0.000 1.289 76 T HN 1.937 nan 8.240 nan 0.000 0.514 77 Y N -1.651 118.412 120.300 -0.395 0.000 2.677 77 Y HA 0.817 5.367 4.550 -0.000 0.000 0.334 77 Y C -1.585 174.195 175.900 -0.199 0.000 1.196 77 Y CA -1.464 56.351 58.100 -0.474 0.000 1.059 77 Y CB 1.184 39.044 38.460 -1.000 0.000 1.315 77 Y HN 0.900 nan 8.280 nan 0.000 0.455 78 R N 1.234 121.700 120.500 -0.057 0.000 2.744 78 R HA 0.557 4.897 4.340 -0.000 0.000 0.279 78 R C -1.169 175.310 176.300 0.297 0.000 0.977 78 R CA -0.631 55.465 56.100 -0.006 0.000 0.906 78 R CB 2.317 32.584 30.300 -0.054 0.000 1.197 78 R HN 0.722 nan 8.270 nan 0.000 0.463 79 F N 0.354 120.439 119.950 0.224 0.000 2.376 79 F HA 0.324 4.851 4.527 -0.000 0.000 0.234 79 F C 0.698 176.631 175.800 0.222 0.000 1.010 79 F CA 0.079 58.222 58.000 0.239 0.000 1.100 79 F CB -0.073 39.075 39.000 0.246 0.000 1.360 79 F HN 0.418 nan 8.300 nan 0.000 0.649 80 F N 1.744 121.783 119.950 0.149 0.000 2.480 80 F HA 0.203 4.730 4.527 -0.000 0.000 0.212 80 F C 1.400 177.228 175.800 0.047 0.000 1.113 80 F CA 0.494 58.488 58.000 -0.010 0.000 0.970 80 F CB -0.945 38.102 39.000 0.078 0.000 1.177 80 F HN 0.138 nan 8.300 nan 0.000 0.663 81 N N 0.050 118.640 118.700 -0.182 0.000 2.327 81 N HA -0.008 4.732 4.740 -0.000 0.000 0.231 81 N C -1.033 174.485 175.510 0.015 0.000 1.130 81 N CA -0.152 52.744 53.050 -0.256 0.000 0.845 81 N CB -0.846 37.414 38.487 -0.378 0.000 1.073 81 N HN 0.449 nan 8.380 nan 0.000 0.496 82 Y N 0.477 120.784 120.300 0.012 0.000 2.360 82 Y HA 0.555 5.105 4.550 -0.000 0.000 0.337 82 Y C -0.801 175.028 175.900 -0.117 0.000 1.039 82 Y CA -0.790 57.305 58.100 -0.007 0.000 1.109 82 Y CB 1.641 40.156 38.460 0.090 0.000 1.201 82 Y HN -0.052 nan 8.280 nan 0.000 0.458 83 S N 4.204 119.376 115.700 -0.880 0.000 2.659 83 S HA 0.301 4.771 4.470 -0.000 0.000 0.312 83 S C -0.709 173.201 174.600 -1.151 0.000 1.114 83 S CA -0.886 56.856 58.200 -0.762 0.000 1.063 83 S CB 0.872 63.792 63.200 -0.467 0.000 0.996 83 S HN 0.850 nan 8.310 nan 0.000 0.478 84 S N 3.014 118.120 115.700 -0.990 0.000 2.596 84 S HA 0.591 5.061 4.470 -0.000 0.000 0.260 84 S C 0.879 175.071 174.600 -0.680 0.000 1.336 84 S CA -0.193 57.551 58.200 -0.760 0.000 0.993 84 S CB 0.320 63.056 63.200 -0.773 0.000 0.923 84 S HN 0.758 nan 8.310 nan 0.000 0.567 85 G N -0.456 108.024 108.800 -0.533 0.000 2.509 85 G HA2 0.536 4.496 3.960 -0.000 0.000 0.269 85 G HA3 0.536 4.496 3.960 -0.000 0.000 0.269 85 G C -0.994 173.433 174.900 -0.788 0.000 1.416 85 G CA -1.050 43.627 45.100 -0.705 0.000 1.052 85 G HN 0.598 nan 8.290 nan 0.000 0.542 86 F N 0.290 120.169 119.950 -0.117 0.000 2.390 86 F HA 0.439 4.965 4.527 -0.000 0.000 0.361 86 F C 0.483 176.107 175.800 -0.293 0.000 1.124 86 F CA -0.515 57.367 58.000 -0.197 0.000 1.149 86 F CB 0.916 39.830 39.000 -0.143 0.000 1.160 86 F HN -0.009 nan 8.300 nan 0.000 0.501 87 I N 4.141 124.543 120.570 -0.280 0.000 2.342 87 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 87 I C -0.483 175.162 176.117 -0.787 0.000 1.010 87 I CA -0.570 60.476 61.300 -0.423 0.000 1.308 87 I CB 0.711 38.550 38.000 -0.270 0.000 1.400 87 I HN 0.507 nan 8.210 nan 0.000 0.488 88 H N 4.416 122.891 119.070 -0.991 0.000 2.492 88 H HA 0.554 5.110 4.556 -0.000 0.000 0.345 88 H C -0.795 173.786 175.328 -1.245 0.000 1.136 88 H CA -0.549 54.789 56.048 -1.184 0.000 1.202 88 H CB 1.155 29.688 29.762 -2.048 0.000 1.524 88 H HN 0.417 nan 8.280 nan 0.000 0.506 89 H N 1.886 120.677 119.070 -0.464 0.000 3.013 89 H HA 0.330 4.886 4.556 -0.000 0.000 0.326 89 H C -0.832 174.400 175.328 -0.160 0.000 0.973 89 H CA -0.508 55.339 56.048 -0.335 0.000 1.369 89 H CB 1.456 30.953 29.762 -0.441 0.000 1.598 89 H HN 0.608 nan 8.280 nan 0.000 0.518 90 T N 2.738 117.322 114.554 0.049 0.000 2.848 90 T HA 0.278 4.628 4.350 -0.000 0.000 0.285 90 T C 0.212 174.913 174.700 0.002 0.000 0.995 90 T CA -0.583 61.558 62.100 0.069 0.000 0.970 90 T CB 1.728 70.708 68.868 0.187 0.000 0.976 90 T HN 0.352 nan 8.240 nan 0.000 0.441 91 T N 3.849 118.381 114.554 -0.037 0.000 2.743 91 T HA 0.496 4.846 4.350 -0.000 0.000 0.292 91 T C 0.249 174.860 174.700 -0.148 0.000 0.972 91 T CA -0.442 61.596 62.100 -0.102 0.000 0.967 91 T CB 0.133 68.945 68.868 -0.094 0.000 0.926 91 T HN 0.423 nan 8.240 nan 0.000 0.459 92 I N 5.289 125.707 120.570 -0.253 0.000 2.315 92 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 92 I C 0.783 176.712 176.117 -0.313 0.000 1.006 92 I CA -0.691 60.374 61.300 -0.392 0.000 1.265 92 I CB 0.688 38.291 38.000 -0.663 0.000 1.387 92 I HN 0.575 nan 8.210 nan 0.000 0.475 93 R N 5.138 125.503 120.500 -0.225 0.000 3.018 93 R HA 0.605 4.945 4.340 -0.000 0.000 0.243 93 R C -0.337 175.897 176.300 -0.109 0.000 1.315 93 R CA -0.888 55.119 56.100 -0.156 0.000 1.039 93 R CB 0.741 30.981 30.300 -0.100 0.000 1.315 93 R HN 0.231 nan 8.270 nan 0.000 0.492 94 K N 0.013 120.362 120.400 -0.084 0.000 3.230 94 K HA -0.133 4.187 4.320 -0.000 0.000 0.285 94 K C -0.308 176.265 176.600 -0.045 0.000 1.196 94 K CA 0.701 56.961 56.287 -0.045 0.000 0.838 94 K CB -1.952 30.555 32.500 0.012 0.000 1.262 94 K HN 0.601 nan 8.250 nan 0.000 0.492 95 L N 0.981 122.133 121.223 -0.118 0.000 2.464 95 L HA 0.130 4.470 4.340 -0.000 0.000 0.264 95 L C 1.108 177.956 176.870 -0.037 0.000 1.199 95 L CA -0.011 54.769 54.840 -0.100 0.000 0.818 95 L CB 0.358 42.289 42.059 -0.213 0.000 1.102 95 L HN -0.032 nan 8.230 nan 0.000 0.473 96 K N 1.222 121.746 120.400 0.206 0.000 2.143 96 K HA 0.329 4.649 4.320 -0.000 0.000 0.272 96 K C -1.047 175.632 176.600 0.131 0.000 1.001 96 K CA -0.663 55.699 56.287 0.125 0.000 0.915 96 K CB 0.806 33.431 32.500 0.207 0.000 1.047 96 K HN 0.167 nan 8.250 nan 0.000 0.458 97 Y N 1.375 121.776 120.300 0.167 0.000 2.457 97 Y HA -0.110 4.440 4.550 -0.000 0.000 0.341 97 Y C 1.030 177.010 175.900 0.132 0.000 1.240 97 Y CA 0.098 58.284 58.100 0.142 0.000 1.437 97 Y CB 0.152 38.670 38.460 0.097 0.000 1.328 97 Y HN 0.754 nan 8.280 nan 0.000 0.588 98 N N 0.620 119.518 118.700 0.329 0.000 2.678 98 N HA -0.217 4.523 4.740 -0.000 0.000 0.268 98 N C -1.370 174.221 175.510 0.135 0.000 1.010 98 N CA 1.144 54.320 53.050 0.211 0.000 0.784 98 N CB -0.705 37.880 38.487 0.164 0.000 0.905 98 N HN 0.792 nan 8.380 nan 0.000 0.552 99 T N -1.811 112.814 114.554 0.118 0.000 2.993 99 T HA 0.346 4.696 4.350 -0.000 0.000 0.312 99 T C -0.400 174.206 174.700 -0.157 0.000 1.115 99 T CA -1.127 60.941 62.100 -0.054 0.000 1.027 99 T CB 1.659 70.430 68.868 -0.160 0.000 1.116 99 T HN 0.393 nan 8.240 nan 0.000 0.464 100 K N 2.190 122.459 120.400 -0.218 0.000 2.298 100 K HA 0.410 4.730 4.320 -0.000 0.000 0.280 100 K C -1.423 174.874 176.600 -0.504 0.000 1.032 100 K CA -0.387 55.741 56.287 -0.265 0.000 0.958 100 K CB 0.403 32.784 32.500 -0.198 0.000 0.978 100 K HN 0.665 nan 8.250 nan 0.000 0.472 101 Y N 2.314 122.300 120.300 -0.523 0.000 2.499 101 Y HA 0.316 4.866 4.550 -0.000 0.000 0.347 101 Y C -0.998 174.414 175.900 -0.814 0.000 0.987 101 Y CA -0.661 57.071 58.100 -0.613 0.000 1.044 101 Y CB 1.492 39.491 38.460 -0.769 0.000 1.245 101 Y HN 0.453 nan 8.280 nan 0.000 0.461 102 Y N 2.224 122.186 120.300 -0.563 0.000 2.409 102 Y HA 0.513 5.063 4.550 -0.000 0.000 0.339 102 Y C -0.762 174.758 175.900 -0.634 0.000 1.033 102 Y CA -1.089 56.575 58.100 -0.726 0.000 1.094 102 Y CB 1.488 39.217 38.460 -1.218 0.000 1.210 102 Y HN 0.505 nan 8.280 nan 0.000 0.456 103 Y N -1.278 118.853 120.300 -0.282 0.000 2.562 103 Y HA 0.789 5.339 4.550 -0.000 0.000 0.345 103 Y C -1.472 174.440 175.900 0.019 0.000 1.045 103 Y CA -1.561 56.492 58.100 -0.080 0.000 1.028 103 Y CB 1.543 40.050 38.460 0.079 0.000 1.297 103 Y HN 0.563 nan 8.280 nan 0.000 0.463 104 E N 2.347 122.618 120.200 0.119 0.000 2.293 104 E HA 0.648 4.998 4.350 -0.000 0.000 0.270 104 E C -1.368 175.216 176.600 -0.026 0.000 0.879 104 E CA -1.382 55.028 56.400 0.018 0.000 0.756 104 E CB 3.297 33.069 29.700 0.121 0.000 1.208 104 E HN 0.688 nan 8.360 nan 0.000 0.428 105 V N -1.863 117.928 119.914 -0.206 0.000 2.914 105 V HA 0.890 5.010 4.120 -0.000 0.000 0.314 105 V C 0.562 176.446 176.094 -0.350 0.000 1.084 105 V CA -0.164 61.817 62.300 -0.532 0.000 0.963 105 V CB 1.339 32.329 31.823 -1.388 0.000 1.025 105 V HN 0.913 nan 8.190 nan 0.000 0.432 106 G N 1.614 110.270 108.800 -0.240 0.000 2.203 106 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.231 106 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.231 106 G C 0.174 175.069 174.900 -0.008 0.000 1.058 106 G CA 0.233 45.297 45.100 -0.060 0.000 0.781 106 G HN 1.110 nan 8.290 nan 0.000 0.496 107 L N -1.331 119.900 121.223 0.014 0.000 2.349 107 L HA -0.106 4.234 4.340 -0.000 0.000 0.220 107 L C 3.286 180.183 176.870 0.045 0.000 1.130 107 L CA 2.033 56.894 54.840 0.036 0.000 0.791 107 L CB -0.931 41.163 42.059 0.058 0.000 0.918 107 L HN 0.566 nan 8.230 nan 0.000 0.444 108 R N 0.685 121.218 120.500 0.055 0.000 2.062 108 R HA -0.096 4.243 4.340 -0.000 0.000 0.231 108 R C 1.478 177.820 176.300 0.069 0.000 1.136 108 R CA 2.074 58.211 56.100 0.062 0.000 0.948 108 R CB -0.961 29.380 30.300 0.069 0.000 0.845 108 R HN 0.528 nan 8.270 nan 0.000 0.430 109 N N -2.083 116.662 118.700 0.075 0.000 2.683 109 N HA 0.139 4.879 4.740 -0.000 0.000 0.135 109 N C -0.380 175.171 175.510 0.069 0.000 1.546 109 N CA 0.312 53.423 53.050 0.102 0.000 1.140 109 N CB 0.060 38.665 38.487 0.196 0.000 1.077 109 N HN 0.150 nan 8.380 nan 0.000 0.390 110 T N 1.893 116.486 114.554 0.065 0.000 2.738 110 T HA 0.288 4.637 4.350 -0.000 0.000 0.293 110 T C -0.541 174.159 174.700 0.001 0.000 0.913 110 T CA 0.184 62.306 62.100 0.036 0.000 1.103 110 T CB -0.044 68.846 68.868 0.037 0.000 0.880 110 T HN 0.120 nan 8.240 nan 0.000 0.526 111 T N 5.784 120.331 114.554 -0.011 0.000 2.806 111 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 111 T C 0.452 175.109 174.700 -0.072 0.000 0.966 111 T CA -0.709 61.368 62.100 -0.038 0.000 1.060 111 T CB 0.786 69.643 68.868 -0.018 0.000 0.927 111 T HN 0.412 nan 8.240 nan 0.000 0.485 112 R N 1.723 122.158 120.500 -0.109 0.000 2.637 112 R HA 0.604 4.944 4.340 -0.000 0.000 0.291 112 R C -0.273 175.829 176.300 -0.330 0.000 0.963 112 R CA -0.945 55.023 56.100 -0.219 0.000 0.901 112 R CB 2.304 32.518 30.300 -0.144 0.000 1.160 112 R HN 0.454 nan 8.270 nan 0.000 0.457 113 R N 2.666 122.836 120.500 -0.551 0.000 2.637 113 R HA 0.536 4.876 4.340 -0.000 0.000 0.291 113 R C -1.271 174.491 176.300 -0.897 0.000 0.963 113 R CA -0.273 55.533 56.100 -0.490 0.000 0.901 113 R CB 0.884 31.084 30.300 -0.166 0.000 1.160 113 R HN 0.434 nan 8.270 nan 0.000 0.457 114 F N -0.065 119.530 119.950 -0.591 0.000 2.869 114 F HA 0.541 5.068 4.527 -0.000 0.000 0.325 114 F C -0.280 175.230 175.800 -0.484 0.000 1.184 114 F CA -0.605 57.052 58.000 -0.572 0.000 0.951 114 F CB 2.007 40.431 39.000 -0.960 0.000 1.421 114 F HN 0.654 nan 8.300 nan 0.000 0.501 115 S N 0.052 115.794 115.700 0.070 0.000 2.615 115 S HA 0.890 5.360 4.470 -0.000 0.000 0.269 115 S C -1.549 173.212 174.600 0.268 0.000 1.161 115 S CA -0.842 57.337 58.200 -0.035 0.000 0.817 115 S CB 2.461 65.336 63.200 -0.541 0.000 1.131 115 S HN 0.984 nan 8.310 nan 0.000 0.467 116 F N -1.456 118.573 119.950 0.132 0.000 2.711 116 F HA 0.836 5.363 4.527 -0.000 0.000 0.313 116 F C -1.845 174.024 175.800 0.116 0.000 1.141 116 F CA -1.510 56.579 58.000 0.148 0.000 0.941 116 F CB 0.909 39.988 39.000 0.133 0.000 1.349 116 F HN 0.597 nan 8.300 nan 0.000 0.464 117 I N 2.042 122.871 120.570 0.430 0.000 2.439 117 I HA 0.290 4.460 4.170 -0.000 0.000 0.283 117 I C -0.289 176.081 176.117 0.423 0.000 1.023 117 I CA -0.835 60.647 61.300 0.304 0.000 1.100 117 I CB 2.242 40.340 38.000 0.163 0.000 1.238 117 I HN 0.854 nan 8.210 nan 0.000 0.445 118 T N 4.799 119.639 114.554 0.477 0.000 2.940 118 T HA 0.229 4.579 4.350 -0.000 0.000 0.309 118 T C -2.201 172.695 174.700 0.326 0.000 1.056 118 T CA -1.081 61.260 62.100 0.402 0.000 1.137 118 T CB 0.539 69.649 68.868 0.403 0.000 0.976 118 T HN 0.306 nan 8.240 nan 0.000 0.547 119 P HA 0.274 nan 4.420 nan 0.000 0.272 119 P C -2.516 174.935 177.300 0.252 0.000 1.240 119 P CA -1.692 61.547 63.100 0.231 0.000 0.791 119 P CB -0.205 31.469 31.700 -0.043 0.000 0.978 120 P HA 0.080 nan 4.420 nan 0.000 0.275 120 P C -0.039 177.152 177.300 -0.183 0.000 1.266 120 P CA -0.181 62.966 63.100 0.077 0.000 0.793 120 P CB 0.399 32.131 31.700 0.054 0.000 1.074 121 Q N 0.220 119.680 119.800 -0.567 0.000 2.395 121 Q HA 0.078 4.418 4.340 -0.000 0.000 0.271 121 Q C -0.012 175.724 176.000 -0.441 0.000 1.026 121 Q CA -0.020 55.119 55.803 -1.107 0.000 0.900 121 Q CB 0.143 28.346 28.738 -0.893 0.000 1.266 121 Q HN 0.495 nan 8.270 nan 0.000 0.430 122 T N 0.798 115.154 114.554 -0.330 0.000 2.908 122 T HA 0.446 4.796 4.350 -0.000 0.000 0.301 122 T C 0.274 174.921 174.700 -0.089 0.000 1.019 122 T CA -0.119 61.906 62.100 -0.125 0.000 1.152 122 T CB 0.793 69.630 68.868 -0.052 0.000 0.966 122 T HN 0.650 nan 8.240 nan 0.000 0.540 123 G N 1.572 110.352 108.800 -0.034 0.000 2.690 123 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 123 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 123 G C 0.090 174.992 174.900 0.004 0.000 1.403 123 G CA -0.920 44.167 45.100 -0.022 0.000 0.864 123 G HN 0.666 nan 8.290 nan 0.000 0.480 124 L N -0.235 120.965 121.223 -0.038 0.000 2.056 124 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 124 L C 1.443 178.259 176.870 -0.089 0.000 1.078 124 L CA 1.954 56.730 54.840 -0.107 0.000 0.749 124 L CB 0.057 41.984 42.059 -0.221 0.000 0.901 124 L HN 0.529 nan 8.230 nan 0.000 0.433 125 D N -1.262 119.108 120.400 -0.050 0.000 2.440 125 D HA 0.136 4.776 4.640 -0.000 0.000 0.216 125 D C 0.065 176.407 176.300 0.070 0.000 1.150 125 D CA 0.024 54.029 54.000 0.007 0.000 0.832 125 D CB 0.482 41.260 40.800 -0.036 0.000 0.992 125 D HN 0.028 nan 8.370 nan 0.000 0.502 126 V N 4.796 124.755 119.914 0.075 0.000 2.458 126 V HA 0.058 4.178 4.120 -0.000 0.000 0.287 126 V C -1.713 174.472 176.094 0.150 0.000 1.009 126 V CA -0.660 61.694 62.300 0.089 0.000 1.091 126 V CB 0.384 32.242 31.823 0.059 0.000 0.960 126 V HN 0.034 nan 8.190 nan 0.000 0.476 127 P HA 0.340 nan 4.420 nan 0.000 0.276 127 P C -1.257 176.167 177.300 0.207 0.000 1.244 127 P CA -0.260 62.925 63.100 0.142 0.000 0.801 127 P CB 1.078 32.827 31.700 0.081 0.000 1.006 128 Y N -1.081 119.188 120.300 -0.052 0.000 2.522 128 Y HA 0.298 4.847 4.550 -0.000 0.000 0.326 128 Y C -1.036 174.724 175.900 -0.234 0.000 1.198 128 Y CA -0.409 57.587 58.100 -0.174 0.000 1.112 128 Y CB 1.560 39.875 38.460 -0.241 0.000 1.342 128 Y HN 0.446 nan 8.280 nan 0.000 0.460 129 T N 4.994 119.191 114.554 -0.595 0.000 2.791 129 T HA 0.657 5.007 4.350 -0.000 0.000 0.288 129 T C -1.465 173.018 174.700 -0.361 0.000 0.999 129 T CA -0.191 61.708 62.100 -0.336 0.000 0.952 129 T CB -0.168 68.552 68.868 -0.246 0.000 0.938 129 T HN 0.307 nan 8.240 nan 0.000 0.444 130 F N 3.167 123.169 119.950 0.087 0.000 2.415 130 F HA 0.622 5.149 4.527 -0.000 0.000 0.348 130 F C 1.213 177.043 175.800 0.050 0.000 1.119 130 F CA -0.502 57.563 58.000 0.107 0.000 1.069 130 F CB 1.581 40.677 39.000 0.160 0.000 1.124 130 F HN 0.785 nan 8.300 nan 0.000 0.472 131 G N 3.088 111.996 108.800 0.179 0.000 2.476 131 G HA2 0.602 4.562 3.960 -0.000 0.000 0.286 131 G HA3 0.602 4.562 3.960 -0.000 0.000 0.286 131 G C -1.314 173.479 174.900 -0.177 0.000 1.177 131 G CA -0.575 44.544 45.100 0.031 0.000 0.870 131 G HN 0.577 nan 8.290 nan 0.000 0.528 132 L N 1.212 122.331 121.223 -0.173 0.000 2.406 132 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 132 L C -0.554 176.224 176.870 -0.153 0.000 0.982 132 L CA -0.310 54.389 54.840 -0.235 0.000 0.843 132 L CB 1.682 43.582 42.059 -0.265 0.000 1.225 132 L HN 0.316 nan 8.230 nan 0.000 0.412 133 I N 2.195 122.625 120.570 -0.234 0.000 2.582 133 I HA 0.735 4.905 4.170 -0.000 0.000 0.292 133 I C 0.043 175.972 176.117 -0.314 0.000 1.066 133 I CA -0.589 60.625 61.300 -0.143 0.000 1.053 133 I CB 2.331 40.261 38.000 -0.117 0.000 1.241 133 I HN 0.604 nan 8.210 nan 0.000 0.421 134 G N 1.954 110.649 108.800 -0.175 0.000 2.667 134 G HA2 0.512 4.472 3.960 -0.000 0.000 0.298 134 G HA3 0.512 4.472 3.960 -0.000 0.000 0.298 134 G C -1.113 173.804 174.900 0.029 0.000 1.377 134 G CA -0.473 44.464 45.100 -0.272 0.000 0.964 134 G HN 0.703 nan 8.290 nan 0.000 0.493 135 D N -0.281 120.194 120.400 0.125 0.000 2.697 135 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 135 D C 1.409 178.003 176.300 0.491 0.000 1.167 135 D CA 0.727 55.015 54.000 0.481 0.000 0.656 135 D CB -0.621 40.506 40.800 0.545 0.000 1.025 135 D HN 0.355 nan 8.370 nan 0.000 0.419 136 L N 0.122 121.756 121.223 0.685 0.000 1.976 136 L HA 0.074 4.414 4.340 -0.000 0.000 0.209 136 L C 1.730 178.936 176.870 0.560 0.000 1.071 136 L CA 2.745 58.007 54.840 0.703 0.000 0.746 136 L CB -0.835 41.878 42.059 1.090 0.000 0.890 136 L HN 0.633 nan 8.230 nan 0.000 0.432 137 G N -0.627 108.569 108.800 0.659 0.000 2.645 137 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.246 137 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.246 137 G C -0.147 175.104 174.900 0.585 0.000 1.322 137 G CA 0.309 45.636 45.100 0.378 0.000 0.898 137 G HN 0.891 nan 8.290 nan 0.000 0.573 138 Q N -1.502 118.456 119.800 0.264 0.000 2.366 138 Q HA 0.612 4.952 4.340 -0.000 0.000 0.356 138 Q C 0.072 175.984 176.000 -0.147 0.000 0.866 138 Q CA 0.163 56.023 55.803 0.095 0.000 1.109 138 Q CB 0.749 29.677 28.738 0.318 0.000 1.361 138 Q HN 0.725 nan 8.270 nan 0.000 0.404 139 S N -0.553 115.042 115.700 -0.175 0.000 2.730 139 S HA 0.475 4.945 4.470 -0.000 0.000 0.284 139 S C 0.376 174.782 174.600 -0.322 0.000 1.153 139 S CA -0.544 57.511 58.200 -0.241 0.000 0.995 139 S CB 0.444 63.542 63.200 -0.169 0.000 1.058 139 S HN 0.389 nan 8.310 nan 0.000 0.552 140 F N 1.136 120.994 119.950 -0.155 0.000 2.216 140 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 140 F C 2.250 177.947 175.800 -0.171 0.000 1.085 140 F CA 1.163 59.073 58.000 -0.150 0.000 1.326 140 F CB -0.251 38.685 39.000 -0.107 0.000 1.027 140 F HN 0.553 nan 8.300 nan 0.000 0.497 141 D N -0.364 119.968 120.400 -0.114 0.000 2.144 141 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 141 D C 2.326 178.492 176.300 -0.224 0.000 0.978 141 D CA 1.549 55.345 54.000 -0.340 0.000 0.833 141 D CB -0.294 39.932 40.800 -0.957 0.000 0.961 141 D HN 0.211 nan 8.370 nan 0.000 0.470 142 S N 1.144 116.759 115.700 -0.142 0.000 2.359 142 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 142 S C 1.756 176.499 174.600 0.239 0.000 1.035 142 S CA 1.123 59.374 58.200 0.085 0.000 1.018 142 S CB -0.375 62.922 63.200 0.160 0.000 0.876 142 S HN 0.224 nan 8.310 nan 0.000 0.448 143 N N 1.280 120.053 118.700 0.121 0.000 2.069 143 N HA -0.104 4.636 4.740 -0.000 0.000 0.191 143 N C 1.618 177.238 175.510 0.184 0.000 1.031 143 N CA 2.011 55.198 53.050 0.228 0.000 0.852 143 N CB -0.793 37.702 38.487 0.013 0.000 1.018 143 N HN 0.345 nan 8.380 nan 0.000 0.423 144 T N -0.688 113.918 114.554 0.086 0.000 2.720 144 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 144 T C 1.726 176.426 174.700 -0.000 0.000 1.037 144 T CA 1.948 64.073 62.100 0.042 0.000 1.144 144 T CB -0.805 68.035 68.868 -0.048 0.000 0.864 144 T HN 0.353 nan 8.240 nan 0.000 0.444 145 T N 2.448 117.005 114.554 0.005 0.000 2.674 145 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 145 T C 1.891 176.654 174.700 0.105 0.000 1.039 145 T CA 0.931 63.058 62.100 0.045 0.000 1.150 145 T CB -0.579 68.362 68.868 0.123 0.000 0.864 145 T HN 0.100 nan 8.240 nan 0.000 0.427 146 L N 1.414 122.737 121.223 0.167 0.000 2.043 146 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 146 L C 2.476 179.447 176.870 0.168 0.000 1.075 146 L CA 1.732 56.675 54.840 0.172 0.000 0.752 146 L CB -0.991 41.153 42.059 0.142 0.000 0.891 146 L HN 0.145 nan 8.230 nan 0.000 0.432 147 S N -1.454 114.352 115.700 0.176 0.000 2.348 147 S HA -0.208 4.262 4.470 -0.000 0.000 0.221 147 S C 1.839 176.546 174.600 0.178 0.000 1.033 147 S CA 1.303 59.603 58.200 0.167 0.000 1.010 147 S CB -0.694 62.621 63.200 0.192 0.000 0.891 147 S HN 0.635 nan 8.310 nan 0.000 0.442 148 H N -1.200 117.894 119.070 0.040 0.000 2.387 148 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 148 H C 2.106 177.418 175.328 -0.027 0.000 1.099 148 H CA 1.712 57.786 56.048 0.043 0.000 1.315 148 H CB -0.164 29.681 29.762 0.138 0.000 1.380 148 H HN 0.452 nan 8.280 nan 0.000 0.513 149 Y N 2.014 122.192 120.300 -0.203 0.000 2.242 149 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 149 Y C 2.085 177.905 175.900 -0.134 0.000 1.137 149 Y CA 1.212 59.077 58.100 -0.392 0.000 1.181 149 Y CB -0.006 38.158 38.460 -0.494 0.000 0.989 149 Y HN 0.162 nan 8.280 nan 0.000 0.527 150 E N -0.017 120.085 120.200 -0.163 0.000 2.072 150 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 150 E C 1.926 178.412 176.600 -0.190 0.000 0.982 150 E CA 1.359 57.641 56.400 -0.197 0.000 0.803 150 E CB -0.228 29.448 29.700 -0.042 0.000 0.755 150 E HN 0.461 nan 8.360 nan 0.000 0.453 151 L N 1.148 122.298 121.223 -0.123 0.000 2.554 151 L HA 0.046 4.386 4.340 -0.000 0.000 0.226 151 L C 1.240 178.029 176.870 -0.135 0.000 1.137 151 L CA -0.328 54.441 54.840 -0.118 0.000 0.863 151 L CB 0.004 42.001 42.059 -0.105 0.000 0.985 151 L HN -0.071 nan 8.230 nan 0.000 0.451 152 S N 1.628 117.234 115.700 -0.156 0.000 2.596 152 S HA 0.035 4.505 4.470 -0.000 0.000 0.298 152 S C -0.730 173.785 174.600 -0.143 0.000 1.255 152 S CA -1.161 56.963 58.200 -0.126 0.000 1.083 152 S CB 0.595 63.721 63.200 -0.123 0.000 0.837 152 S HN 0.117 nan 8.310 nan 0.000 0.499 153 P HA -0.129 nan 4.420 nan 0.000 0.219 153 P C -0.188 177.042 177.300 -0.116 0.000 1.146 153 P CA 1.070 64.105 63.100 -0.109 0.000 0.808 153 P CB -0.148 31.495 31.700 -0.095 0.000 0.779 154 K N 2.059 122.387 120.400 -0.120 0.000 2.535 154 K HA 0.208 4.528 4.320 -0.000 0.000 0.242 154 K C 0.024 176.534 176.600 -0.151 0.000 1.210 154 K CA -0.714 55.498 56.287 -0.125 0.000 1.178 154 K CB -0.392 32.037 32.500 -0.118 0.000 1.778 154 K HN 0.105 nan 8.250 nan 0.000 0.372 155 K N 0.627 120.924 120.400 -0.172 0.000 2.392 155 K HA -0.112 4.208 4.320 -0.000 0.000 0.259 155 K C 0.171 176.632 176.600 -0.231 0.000 1.141 155 K CA 0.406 56.562 56.287 -0.217 0.000 1.208 155 K CB -0.557 31.835 32.500 -0.180 0.000 0.786 155 K HN 0.516 nan 8.250 nan 0.000 0.498 156 G N 2.954 111.582 108.800 -0.288 0.000 2.406 156 G HA2 0.008 3.968 3.960 -0.000 0.000 0.251 156 G HA3 0.008 3.968 3.960 -0.000 0.000 0.251 156 G C 0.071 174.894 174.900 -0.127 0.000 1.271 156 G CA -0.652 44.372 45.100 -0.127 0.000 0.859 156 G HN 0.816 nan 8.290 nan 0.000 0.540 157 Q N -0.070 119.588 119.800 -0.237 0.000 2.378 157 Q HA 0.144 4.484 4.340 -0.000 0.000 0.216 157 Q C 0.136 176.122 176.000 -0.023 0.000 0.892 157 Q CA 0.686 56.322 55.803 -0.278 0.000 0.931 157 Q CB 0.872 29.094 28.738 -0.860 0.000 1.086 157 Q HN 0.504 nan 8.270 nan 0.000 0.528 158 T N 0.067 114.651 114.554 0.050 0.000 3.097 158 T HA 0.301 4.651 4.350 -0.000 0.000 0.332 158 T C -1.278 173.502 174.700 0.133 0.000 1.269 158 T CA -0.513 61.709 62.100 0.204 0.000 1.076 158 T CB 2.257 71.366 68.868 0.402 0.000 1.209 158 T HN -0.216 nan 8.240 nan 0.000 0.474 159 V N 4.284 124.114 119.914 -0.139 0.000 2.407 159 V HA 0.463 4.583 4.120 -0.000 0.000 0.278 159 V C -0.134 175.773 176.094 -0.312 0.000 1.037 159 V CA -0.719 61.278 62.300 -0.506 0.000 0.900 159 V CB 1.231 32.141 31.823 -1.521 0.000 0.983 159 V HN 0.677 nan 8.190 nan 0.000 0.459 160 L N 5.617 126.705 121.223 -0.226 0.000 2.255 160 L HA 0.445 4.785 4.340 -0.000 0.000 0.289 160 L C -0.613 176.173 176.870 -0.141 0.000 1.046 160 L CA -0.155 54.594 54.840 -0.152 0.000 0.816 160 L CB 0.699 42.632 42.059 -0.210 0.000 1.197 160 L HN 0.525 nan 8.230 nan 0.000 0.427 161 F N 3.429 123.282 119.950 -0.162 0.000 2.405 161 F HA 0.223 4.750 4.527 -0.000 0.000 0.355 161 F C 0.633 176.519 175.800 0.144 0.000 1.121 161 F CA -0.155 57.849 58.000 0.007 0.000 1.112 161 F CB 1.614 40.724 39.000 0.183 0.000 1.126 161 F HN 0.106 nan 8.300 nan 0.000 0.481 162 V N 6.400 126.132 119.914 -0.302 0.000 3.415 162 V HA 0.426 4.546 4.120 -0.000 0.000 0.325 162 V C 0.524 176.674 176.094 0.093 0.000 1.313 162 V CA 1.089 63.357 62.300 -0.053 0.000 1.228 162 V CB -1.008 30.794 31.823 -0.035 0.000 1.131 162 V HN 1.134 nan 8.190 nan 0.000 0.433 163 G N 0.194 109.045 108.800 0.085 0.000 2.619 163 G HA2 0.030 3.990 3.960 -0.000 0.000 0.686 163 G HA3 0.030 3.990 3.960 -0.000 0.000 0.686 163 G C -0.638 174.405 174.900 0.238 0.000 1.256 163 G CA -0.453 44.786 45.100 0.232 0.000 0.826 163 G HN 0.443 nan 8.290 nan 0.000 0.619 164 D N -1.053 119.387 120.400 0.067 0.000 4.161 164 D HA -0.101 4.539 4.640 -0.000 0.000 0.246 164 D C 1.096 177.507 176.300 0.185 0.000 1.064 164 D CA 1.270 55.247 54.000 -0.038 0.000 1.187 164 D CB -0.891 39.992 40.800 0.138 0.000 0.871 164 D HN 0.625 nan 8.370 nan 0.000 0.413 165 L N 1.361 122.468 121.223 -0.193 0.000 2.129 165 L HA 0.087 4.427 4.340 -0.000 0.000 0.200 165 L C 2.621 178.725 176.870 -1.278 0.000 1.159 165 L CA 1.715 56.123 54.840 -0.720 0.000 0.795 165 L CB -1.089 40.251 42.059 -1.198 0.000 0.951 165 L HN 0.455 nan 8.230 nan 0.000 0.463 166 S N -2.799 111.936 115.700 -1.608 0.000 2.478 166 S HA -0.076 4.394 4.470 -0.000 0.000 0.222 166 S C 0.641 174.930 174.600 -0.519 0.000 1.008 166 S CA 0.104 57.516 58.200 -1.312 0.000 0.928 166 S CB -0.475 61.788 63.200 -1.562 0.000 0.781 166 S HN 0.358 nan 8.310 nan 0.000 0.518 167 Y N 0.098 119.980 120.300 -0.697 0.000 4.177 167 Y HA -0.320 4.230 4.550 -0.000 0.000 0.227 167 Y C 1.634 177.334 175.900 -0.334 0.000 1.154 167 Y CA -0.104 57.722 58.100 -0.457 0.000 1.887 167 Y CB -2.119 36.142 38.460 -0.331 0.000 1.594 167 Y HN 0.457 nan 8.280 nan 0.000 0.668 168 A N 0.447 122.970 122.820 -0.494 0.000 2.067 168 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 168 A C 2.051 179.533 177.584 -0.170 0.000 1.158 168 A CA 1.558 53.356 52.037 -0.398 0.000 0.661 168 A CB -0.376 18.170 19.000 -0.756 0.000 0.801 168 A HN 0.618 nan 8.150 nan 0.000 0.452 169 D N -0.232 120.009 120.400 -0.265 0.000 2.378 169 D HA -0.151 4.489 4.640 -0.000 0.000 0.222 169 D C 1.584 177.689 176.300 -0.324 0.000 0.980 169 D CA 0.629 54.331 54.000 -0.496 0.000 0.907 169 D CB -0.436 40.058 40.800 -0.510 0.000 0.899 169 D HN 0.523 nan 8.370 nan 0.000 0.527 170 R N -1.071 119.379 120.500 -0.083 0.000 2.200 170 R HA 0.054 4.394 4.340 -0.000 0.000 0.208 170 R C 0.250 176.474 176.300 -0.127 0.000 1.033 170 R CA 0.124 56.151 56.100 -0.121 0.000 1.000 170 R CB -0.015 30.154 30.300 -0.219 0.000 0.906 170 R HN 0.189 nan 8.270 nan 0.000 0.462 171 Y N 1.796 122.027 120.300 -0.115 0.000 2.298 171 Y HA 0.153 4.703 4.550 -0.000 0.000 0.329 171 Y C -1.735 174.167 175.900 0.004 0.000 1.293 171 Y CA -2.871 55.197 58.100 -0.053 0.000 1.388 171 Y CB -0.139 38.291 38.460 -0.051 0.000 1.309 171 Y HN -0.059 nan 8.280 nan 0.000 0.544 172 P HA -0.049 nan 4.420 nan 0.000 0.267 172 P C -0.755 176.637 177.300 0.154 0.000 1.205 172 P CA 0.357 63.530 63.100 0.122 0.000 0.765 172 P CB 0.318 32.073 31.700 0.091 0.000 0.828 173 N N 1.446 120.211 118.700 0.108 0.000 2.708 173 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 173 N C -0.100 175.557 175.510 0.246 0.000 1.123 173 N CA 0.621 53.697 53.050 0.043 0.000 0.739 173 N CB -1.770 36.732 38.487 0.025 0.000 1.113 173 N HN 0.731 nan 8.380 nan 0.000 0.561 174 H N -2.340 116.764 119.070 0.058 0.000 2.921 174 H HA -0.192 4.364 4.556 -0.000 0.000 0.281 174 H C -0.101 175.165 175.328 -0.103 0.000 1.165 174 H CA 0.475 56.497 56.048 -0.043 0.000 1.151 174 H CB -1.162 28.453 29.762 -0.243 0.000 1.311 174 H HN 0.428 nan 8.280 nan 0.000 0.361 175 D N 1.313 121.774 120.400 0.102 0.000 8.216 175 D HA -0.177 4.463 4.640 -0.000 0.000 0.154 175 D C 0.897 177.083 176.300 -0.191 0.000 1.349 175 D CA 0.787 54.782 54.000 -0.008 0.000 0.887 175 D CB -0.560 40.229 40.800 -0.018 0.000 1.719 175 D HN 0.603 nan 8.370 nan 0.000 0.984 176 N N 1.647 120.134 118.700 -0.355 0.000 2.588 176 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 176 N C 1.711 177.018 175.510 -0.339 0.000 1.094 176 N CA 0.204 52.937 53.050 -0.528 0.000 0.921 176 N CB 0.358 38.022 38.487 -1.372 0.000 0.959 176 N HN 0.261 nan 8.380 nan 0.000 0.448 177 V N 1.089 120.903 119.914 -0.166 0.000 2.594 177 V HA -0.170 3.950 4.120 -0.000 0.000 0.253 177 V C 2.161 178.170 176.094 -0.142 0.000 1.069 177 V CA 1.322 63.617 62.300 -0.007 0.000 1.082 177 V CB -0.347 31.477 31.823 0.001 0.000 0.680 177 V HN 0.286 nan 8.190 nan 0.000 0.469 178 R N -1.563 118.750 120.500 -0.310 0.000 2.285 178 R HA -0.113 4.227 4.340 -0.000 0.000 0.213 178 R C 1.856 178.017 176.300 -0.231 0.000 1.068 178 R CA 0.796 56.636 56.100 -0.433 0.000 1.004 178 R CB -0.573 29.253 30.300 -0.790 0.000 0.873 178 R HN 0.638 nan 8.270 nan 0.000 0.467 179 W N 0.743 121.966 121.300 -0.129 0.000 2.481 179 W HA -0.036 4.624 4.660 -0.000 0.000 0.293 179 W C 1.734 178.325 176.519 0.119 0.000 1.201 179 W CA 0.371 57.728 57.345 0.021 0.000 1.328 179 W CB 0.104 29.562 29.460 -0.004 0.000 1.112 179 W HN 0.043 nan 8.180 nan 0.000 0.546 180 D N -0.341 120.229 120.400 0.284 0.000 2.097 180 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 180 D C 2.150 178.534 176.300 0.141 0.000 0.989 180 D CA 2.463 56.588 54.000 0.207 0.000 0.827 180 D CB -1.056 39.829 40.800 0.142 0.000 0.966 180 D HN 0.213 nan 8.370 nan 0.000 0.456 181 T N -1.563 112.968 114.554 -0.038 0.000 2.684 181 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 181 T C 1.932 176.681 174.700 0.081 0.000 1.036 181 T CA 1.108 63.035 62.100 -0.288 0.000 1.148 181 T CB -1.020 67.202 68.868 -1.078 0.000 0.863 181 T HN 0.247 nan 8.240 nan 0.000 0.436 182 W N 2.447 123.761 121.300 0.023 0.000 2.350 182 W HA 0.112 4.772 4.660 -0.000 0.000 0.289 182 W C 2.507 179.215 176.519 0.316 0.000 1.215 182 W CA 1.176 58.690 57.345 0.282 0.000 1.236 182 W CB -0.662 28.878 29.460 0.133 0.000 1.130 182 W HN 0.380 nan 8.180 nan 0.000 0.541 183 G N -0.017 109.033 108.800 0.416 0.000 2.408 183 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 183 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 183 G C 1.580 176.555 174.900 0.126 0.000 1.150 183 G CA 0.819 46.075 45.100 0.260 0.000 0.776 183 G HN 0.260 nan 8.290 nan 0.000 0.542 184 R N -0.882 119.738 120.500 0.200 0.000 2.115 184 R HA 0.061 4.401 4.340 -0.000 0.000 0.226 184 R C 2.240 178.663 176.300 0.206 0.000 1.100 184 R CA 0.862 57.083 56.100 0.201 0.000 0.980 184 R CB -0.449 30.003 30.300 0.252 0.000 0.875 184 R HN 0.407 nan 8.270 nan 0.000 0.445 185 F N 2.188 122.190 119.950 0.085 0.000 2.075 185 F HA -0.197 4.330 4.527 -0.000 0.000 0.297 185 F C 2.238 177.925 175.800 -0.188 0.000 1.113 185 F CA 2.050 60.034 58.000 -0.027 0.000 1.218 185 F CB -0.864 38.161 39.000 0.042 0.000 0.984 185 F HN -0.042 nan 8.300 nan 0.000 0.472 186 T N -2.201 111.886 114.554 -0.779 0.000 3.085 186 T HA -0.074 4.276 4.350 -0.000 0.000 0.263 186 T C 1.776 176.162 174.700 -0.524 0.000 1.127 186 T CA 0.852 62.370 62.100 -0.969 0.000 1.103 186 T CB -0.659 67.390 68.868 -1.366 0.000 0.921 186 T HN 0.602 nan 8.240 nan 0.000 0.510 187 E N 2.401 122.443 120.200 -0.263 0.000 2.070 187 E HA -0.339 4.011 4.350 -0.000 0.000 0.197 187 E C 2.381 178.985 176.600 0.007 0.000 1.004 187 E CA 1.713 58.050 56.400 -0.105 0.000 0.805 187 E CB -0.270 29.437 29.700 0.012 0.000 0.744 187 E HN 0.768 nan 8.360 nan 0.000 0.451 188 R N 0.091 120.628 120.500 0.062 0.000 2.226 188 R HA -0.160 4.180 4.340 -0.000 0.000 0.246 188 R C 2.227 178.692 176.300 0.275 0.000 1.161 188 R CA 1.910 58.130 56.100 0.201 0.000 0.997 188 R CB -0.394 29.969 30.300 0.104 0.000 0.870 188 R HN 0.071 nan 8.270 nan 0.000 0.465 189 S N -0.310 115.482 115.700 0.153 0.000 2.748 189 S HA 0.063 4.533 4.470 -0.000 0.000 0.241 189 S C 1.794 176.550 174.600 0.260 0.000 1.064 189 S CA 0.229 58.611 58.200 0.304 0.000 0.892 189 S CB 0.125 63.599 63.200 0.457 0.000 0.810 189 S HN 0.177 nan 8.310 nan 0.000 0.555 190 V N 2.843 122.653 119.914 -0.173 0.000 2.720 190 V HA 0.038 4.157 4.120 -0.000 0.000 0.256 190 V C 2.681 178.742 176.094 -0.054 0.000 1.082 190 V CA 1.525 63.648 62.300 -0.295 0.000 1.101 190 V CB -1.535 29.939 31.823 -0.582 0.000 0.693 190 V HN 0.564 nan 8.190 nan 0.000 0.479 191 A N -1.186 121.563 122.820 -0.119 0.000 2.066 191 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 191 A C 1.908 179.301 177.584 -0.318 0.000 1.157 191 A CA 1.205 53.022 52.037 -0.366 0.000 0.670 191 A CB -0.453 18.076 19.000 -0.786 0.000 0.804 191 A HN 0.609 nan 8.150 nan 0.000 0.453 192 Y N -0.492 119.930 120.300 0.203 0.000 2.462 192 Y HA 0.209 4.759 4.550 -0.000 0.000 0.253 192 Y C 0.844 176.906 175.900 0.271 0.000 1.095 192 Y CA 0.322 58.578 58.100 0.260 0.000 1.283 192 Y CB 0.435 39.013 38.460 0.197 0.000 1.138 192 Y HN 0.542 nan 8.280 nan 0.000 0.522 193 Q N 0.194 120.223 119.800 0.381 0.000 2.340 193 Q HA 0.448 4.788 4.340 -0.000 0.000 0.276 193 Q C -3.246 172.975 176.000 0.369 0.000 1.048 193 Q CA -2.529 53.485 55.803 0.352 0.000 0.832 193 Q CB 2.941 31.895 28.738 0.361 0.000 1.373 193 Q HN -0.201 nan 8.270 nan 0.000 0.409 194 P HA 0.039 nan 4.420 nan 0.000 0.269 194 P C -1.256 176.275 177.300 0.385 0.000 1.209 194 P CA 0.129 63.382 63.100 0.254 0.000 0.776 194 P CB 0.382 32.164 31.700 0.137 0.000 0.876 195 W N 2.339 123.539 121.300 -0.167 0.000 2.600 195 W HA 0.333 4.992 4.660 -0.000 0.000 0.325 195 W C -0.376 175.723 176.519 -0.699 0.000 1.034 195 W CA -0.562 56.499 57.345 -0.473 0.000 1.226 195 W CB 1.067 30.014 29.460 -0.855 0.000 1.379 195 W HN 0.125 nan 8.180 nan 0.000 0.466 196 I N 3.364 123.798 120.570 -0.227 0.000 2.301 196 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 196 I C -0.225 175.887 176.117 -0.010 0.000 1.046 196 I CA -1.321 59.946 61.300 -0.056 0.000 1.282 196 I CB -0.551 37.499 38.000 0.083 0.000 1.409 196 I HN 0.368 nan 8.210 nan 0.000 0.484 197 W N 5.676 127.283 121.300 0.511 0.000 2.261 197 W HA 0.419 5.079 4.660 -0.000 0.000 0.323 197 W C 0.364 177.188 176.519 0.509 0.000 1.243 197 W CA -0.314 57.357 57.345 0.544 0.000 1.210 197 W CB 0.768 30.569 29.460 0.568 0.000 1.149 197 W HN 0.346 nan 8.180 nan 0.000 0.562 198 T N 2.009 116.973 114.554 0.684 0.000 2.886 198 T HA 0.594 4.944 4.350 -0.000 0.000 0.292 198 T C -0.487 174.357 174.700 0.241 0.000 1.012 198 T CA -0.708 61.635 62.100 0.403 0.000 0.982 198 T CB 1.435 70.472 68.868 0.282 0.000 1.018 198 T HN 0.495 nan 8.240 nan 0.000 0.451 199 A N 2.171 125.023 122.820 0.053 0.000 2.320 199 A HA 0.765 5.085 4.320 -0.000 0.000 0.287 199 A C 0.686 178.200 177.584 -0.116 0.000 1.181 199 A CA -0.373 51.490 52.037 -0.289 0.000 0.831 199 A CB 0.182 18.844 19.000 -0.562 0.000 1.102 199 A HN 0.972 nan 8.150 nan 0.000 0.513 200 G N 0.787 109.435 108.800 -0.253 0.000 2.601 200 G HA2 0.399 4.359 3.960 -0.000 0.000 0.317 200 G HA3 0.399 4.359 3.960 -0.000 0.000 0.317 200 G C 0.734 175.461 174.900 -0.289 0.000 1.246 200 G CA -0.055 44.702 45.100 -0.572 0.000 1.012 200 G HN 0.760 nan 8.290 nan 0.000 0.494 201 N N -0.802 117.610 118.700 -0.480 0.000 2.289 201 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 201 N C 1.124 176.321 175.510 -0.522 0.000 1.016 201 N CA 1.181 53.794 53.050 -0.727 0.000 0.872 201 N CB -0.400 37.598 38.487 -0.816 0.000 0.973 201 N HN 0.572 nan 8.380 nan 0.000 0.433 202 H N -0.021 118.833 119.070 -0.359 0.000 2.559 202 H HA 0.098 4.654 4.556 -0.000 0.000 0.273 202 H C 0.666 175.839 175.328 -0.259 0.000 1.000 202 H CA 0.661 56.488 56.048 -0.368 0.000 1.195 202 H CB 0.504 29.887 29.762 -0.633 0.000 1.368 202 H HN 0.370 nan 8.280 nan 0.000 0.592 203 E N -0.099 120.039 120.200 -0.104 0.000 2.452 203 E HA 0.071 4.421 4.350 -0.000 0.000 0.197 203 E C 2.077 178.710 176.600 0.053 0.000 1.022 203 E CA -0.116 56.329 56.400 0.075 0.000 0.890 203 E CB 0.249 29.900 29.700 -0.082 0.000 0.918 203 E HN 0.398 nan 8.360 nan 0.000 0.496 204 I N 1.226 121.641 120.570 -0.258 0.000 2.163 204 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 204 I C 0.383 176.358 176.117 -0.237 0.000 1.085 204 I CA 0.936 61.851 61.300 -0.642 0.000 1.347 204 I CB -0.323 37.326 38.000 -0.585 0.000 1.044 204 I HN 0.104 nan 8.210 nan 0.000 0.408 205 E N 0.610 120.790 120.200 -0.034 0.000 2.199 205 E HA -0.283 4.067 4.350 -0.000 0.000 0.208 205 E C -0.256 176.531 176.600 0.312 0.000 1.310 205 E CA 0.074 56.614 56.400 0.233 0.000 0.709 205 E CB -1.635 28.256 29.700 0.317 0.000 1.127 205 E HN 0.333 nan 8.360 nan 0.000 0.354 206 F N 1.053 121.018 119.950 0.025 0.000 2.404 206 F HA 0.389 4.916 4.527 -0.000 0.000 0.359 206 F C 0.234 176.062 175.800 0.047 0.000 1.134 206 F CA -0.555 57.440 58.000 -0.008 0.000 1.160 206 F CB 0.616 39.558 39.000 -0.097 0.000 1.186 206 F HN 0.057 nan 8.300 nan 0.000 0.526 207 A N 8.469 131.066 122.820 -0.372 0.000 2.893 207 A HA 0.477 4.796 4.320 -0.000 0.000 0.333 207 A C -2.239 175.037 177.584 -0.513 0.000 1.152 207 A CA -1.237 50.573 52.037 -0.379 0.000 0.782 207 A CB 0.186 19.041 19.000 -0.241 0.000 1.108 207 A HN 0.540 nan 8.150 nan 0.000 0.469 208 P HA -0.176 nan 4.420 nan 0.000 0.218 208 P C 0.896 178.033 177.300 -0.272 0.000 1.148 208 P CA 1.437 64.256 63.100 -0.469 0.000 0.822 208 P CB 0.273 31.707 31.700 -0.443 0.000 0.784 209 E N 0.039 120.095 120.200 -0.240 0.000 2.273 209 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 209 E C 1.432 177.926 176.600 -0.176 0.000 1.002 209 E CA 0.986 57.283 56.400 -0.171 0.000 0.828 209 E CB -1.057 28.553 29.700 -0.150 0.000 0.747 209 E HN 0.470 nan 8.360 nan 0.000 0.491 210 I N -3.251 117.176 120.570 -0.239 0.000 3.491 210 I HA 0.316 4.486 4.170 -0.000 0.000 0.332 210 I C 0.174 176.201 176.117 -0.149 0.000 1.565 210 I CA -0.502 60.673 61.300 -0.208 0.000 1.050 210 I CB -0.186 37.515 38.000 -0.498 0.000 1.348 210 I HN -0.018 nan 8.210 nan 0.000 0.506 211 N N 2.439 121.041 118.700 -0.162 0.000 2.708 211 N HA -0.174 4.565 4.740 -0.000 0.000 0.249 211 N C -0.540 174.846 175.510 -0.208 0.000 1.097 211 N CA 0.546 53.508 53.050 -0.146 0.000 0.710 211 N CB -0.077 38.365 38.487 -0.074 0.000 1.032 211 N HN 0.498 nan 8.380 nan 0.000 0.551 212 E N 0.611 120.615 120.200 -0.326 0.000 2.267 212 E HA 0.119 4.469 4.350 -0.000 0.000 0.241 212 E C 0.722 177.185 176.600 -0.229 0.000 0.950 212 E CA -0.089 56.083 56.400 -0.379 0.000 0.776 212 E CB 0.925 30.111 29.700 -0.857 0.000 1.207 212 E HN 0.410 nan 8.360 nan 0.000 0.436 213 T N -1.092 113.406 114.554 -0.094 0.000 3.186 213 T HA 0.165 4.515 4.350 -0.000 0.000 0.257 213 T C 0.463 175.302 174.700 0.232 0.000 1.029 213 T CA -0.411 61.737 62.100 0.079 0.000 0.916 213 T CB 0.060 68.999 68.868 0.117 0.000 1.041 213 T HN 0.141 nan 8.240 nan 0.000 0.562 214 E N 2.570 122.865 120.200 0.157 0.000 2.035 214 E HA 0.364 4.714 4.350 -0.000 0.000 0.271 214 E C -2.738 173.959 176.600 0.161 0.000 0.953 214 E CA -2.725 53.774 56.400 0.166 0.000 0.777 214 E CB 0.764 30.559 29.700 0.158 0.000 1.104 214 E HN 0.174 nan 8.360 nan 0.000 0.408 215 P HA -0.047 nan 4.420 nan 0.000 0.262 215 P C -0.746 176.504 177.300 -0.083 0.000 1.182 215 P CA 0.254 63.233 63.100 -0.203 0.000 0.761 215 P CB 0.091 31.546 31.700 -0.407 0.000 0.795 216 F N 0.001 119.987 119.950 0.061 0.000 2.953 216 F HA -0.290 4.237 4.527 -0.000 0.000 0.292 216 F C 1.771 177.676 175.800 0.175 0.000 0.747 216 F CA 1.180 59.244 58.000 0.106 0.000 1.222 216 F CB -2.142 36.844 39.000 -0.023 0.000 1.457 216 F HN 0.353 nan 8.300 nan 0.000 0.383 217 K N 0.759 121.323 120.400 0.274 0.000 1.987 217 K HA -0.181 4.139 4.320 -0.000 0.000 0.216 217 K C -0.713 175.883 176.600 -0.006 0.000 1.051 217 K CA 2.383 58.798 56.287 0.213 0.000 0.942 217 K CB -0.898 31.744 32.500 0.236 0.000 0.722 217 K HN 0.177 nan 8.250 nan 0.000 0.444 218 P HA -0.177 nan 4.420 nan 0.000 0.215 218 P C 1.179 178.077 177.300 -0.670 0.000 1.157 218 P CA 1.222 63.878 63.100 -0.740 0.000 0.874 218 P CB -0.141 31.155 31.700 -0.674 0.000 0.790 219 F N 1.339 120.975 119.950 -0.523 0.000 2.069 219 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 219 F C 2.250 177.984 175.800 -0.110 0.000 1.113 219 F CA 2.245 60.029 58.000 -0.360 0.000 1.214 219 F CB -1.191 37.799 39.000 -0.017 0.000 0.978 219 F HN -0.059 nan 8.300 nan 0.000 0.474 220 S N -1.072 114.518 115.700 -0.184 0.000 2.419 220 S HA -0.263 4.207 4.470 -0.000 0.000 0.233 220 S C 1.947 176.384 174.600 -0.272 0.000 1.016 220 S CA 1.333 59.366 58.200 -0.278 0.000 0.974 220 S CB -1.389 61.800 63.200 -0.019 0.000 0.786 220 S HN 0.548 nan 8.310 nan 0.000 0.492 221 Y N 1.737 121.866 120.300 -0.285 0.000 2.286 221 Y HA 0.216 4.766 4.550 -0.000 0.000 0.293 221 Y C 2.854 178.649 175.900 -0.175 0.000 1.124 221 Y CA 0.989 58.973 58.100 -0.193 0.000 1.178 221 Y CB -0.052 38.208 38.460 -0.335 0.000 1.010 221 Y HN 0.164 nan 8.280 nan 0.000 0.536 222 R N -1.592 118.787 120.500 -0.202 0.000 2.127 222 R HA -0.013 4.327 4.340 -0.000 0.000 0.217 222 R C -0.672 175.247 176.300 -0.635 0.000 1.074 222 R CA 0.730 56.603 56.100 -0.378 0.000 0.991 222 R CB 0.030 30.018 30.300 -0.519 0.000 0.895 222 R HN 0.148 nan 8.270 nan 0.000 0.450 223 Y N 0.034 120.091 120.300 -0.406 0.000 2.326 223 Y HA 0.345 4.895 4.550 -0.000 0.000 0.331 223 Y C -0.119 175.567 175.900 -0.357 0.000 0.962 223 Y CA -0.803 57.014 58.100 -0.471 0.000 1.167 223 Y CB 1.126 38.932 38.460 -1.091 0.000 1.148 223 Y HN -0.050 nan 8.280 nan 0.000 0.463 224 H N 1.735 120.622 119.070 -0.304 0.000 2.525 224 H HA 0.782 5.338 4.556 -0.000 0.000 0.340 224 H C -0.690 174.563 175.328 -0.126 0.000 1.168 224 H CA -1.229 54.601 56.048 -0.365 0.000 1.247 224 H CB 2.293 31.689 29.762 -0.609 0.000 1.568 224 H HN 0.496 nan 8.280 nan 0.000 0.536 225 V N -0.360 119.482 119.914 -0.120 0.000 3.007 225 V HA 0.338 4.458 4.120 -0.000 0.000 0.311 225 V C -2.618 173.294 176.094 -0.303 0.000 1.120 225 V CA -2.277 59.878 62.300 -0.242 0.000 0.980 225 V CB 2.344 33.782 31.823 -0.642 0.000 1.033 225 V HN 0.681 nan 8.190 nan 0.000 0.429 226 P HA 0.127 nan 4.420 nan 0.000 0.226 226 P C 0.615 177.739 177.300 -0.293 0.000 1.758 226 P CA -0.103 62.829 63.100 -0.280 0.000 0.896 226 P CB -0.749 30.862 31.700 -0.149 0.000 1.784 227 Y N 0.502 120.551 120.300 -0.419 0.000 2.207 227 Y HA -0.219 4.331 4.550 -0.000 0.000 0.287 227 Y C 1.653 177.441 175.900 -0.186 0.000 1.156 227 Y CA 1.313 59.216 58.100 -0.329 0.000 1.182 227 Y CB -1.545 36.620 38.460 -0.493 0.000 0.979 227 Y HN 0.006 nan 8.280 nan 0.000 0.521 228 E N 1.343 121.148 120.200 -0.659 0.000 2.204 228 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 228 E C 2.280 178.798 176.600 -0.136 0.000 0.990 228 E CA 1.150 57.324 56.400 -0.376 0.000 0.821 228 E CB -0.369 29.035 29.700 -0.493 0.000 0.750 228 E HN 0.645 nan 8.360 nan 0.000 0.477 229 A N 0.883 123.632 122.820 -0.119 0.000 2.125 229 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 229 A C 1.929 179.560 177.584 0.078 0.000 1.156 229 A CA 1.492 53.515 52.037 -0.023 0.000 0.671 229 A CB -0.279 18.706 19.000 -0.025 0.000 0.794 229 A HN 0.264 nan 8.150 nan 0.000 0.459 230 S N -2.492 113.306 115.700 0.163 0.000 2.664 230 S HA 0.370 4.840 4.470 -0.000 0.000 0.245 230 S C 0.286 175.153 174.600 0.445 0.000 1.019 230 S CA 0.265 58.660 58.200 0.325 0.000 0.996 230 S CB 0.266 63.772 63.200 0.510 0.000 0.878 230 S HN 0.376 nan 8.310 nan 0.000 0.493 231 Q N 0.700 120.658 119.800 0.263 0.000 2.481 231 Q HA -0.155 4.185 4.340 -0.000 0.000 0.258 231 Q C 0.185 176.387 176.000 0.336 0.000 0.961 231 Q CA 1.105 57.065 55.803 0.261 0.000 1.121 231 Q CB -2.711 26.182 28.738 0.259 0.000 1.503 231 Q HN 0.733 nan 8.270 nan 0.000 0.544 232 S N -0.729 115.091 115.700 0.200 0.000 2.592 232 S HA 0.466 4.936 4.470 -0.000 0.000 0.271 232 S C 1.194 175.810 174.600 0.027 0.000 1.326 232 S CA 0.234 58.365 58.200 -0.115 0.000 1.024 232 S CB 0.968 63.823 63.200 -0.576 0.000 0.921 232 S HN 0.466 nan 8.310 nan 0.000 0.527 233 T N 0.009 114.531 114.554 -0.053 0.000 3.092 233 T HA 0.356 4.706 4.350 -0.000 0.000 0.258 233 T C 0.318 174.779 174.700 -0.399 0.000 1.031 233 T CA -0.097 61.978 62.100 -0.040 0.000 0.925 233 T CB -0.098 68.810 68.868 0.065 0.000 1.036 233 T HN 0.452 nan 8.240 nan 0.000 0.544 234 S N 1.356 116.463 115.700 -0.988 0.000 2.556 234 S HA 0.547 5.017 4.470 -0.000 0.000 0.271 234 S C -2.514 170.833 174.600 -2.088 0.000 1.135 234 S CA -1.428 55.762 58.200 -1.683 0.000 0.858 234 S CB 2.306 64.368 63.200 -1.897 0.000 1.114 234 S HN -0.070 nan 8.310 nan 0.000 0.468 235 P HA 0.127 nan 4.420 nan 0.000 0.236 235 P C 1.016 177.906 177.300 -0.683 0.000 1.177 235 P CA 0.550 62.808 63.100 -1.404 0.000 0.773 235 P CB -0.174 30.832 31.700 -1.158 0.000 0.878 236 F N -0.638 118.935 119.950 -0.628 0.000 2.502 236 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 236 F C 0.797 176.634 175.800 0.062 0.000 1.111 236 F CA -0.345 57.501 58.000 -0.256 0.000 1.445 236 F CB -0.292 38.566 39.000 -0.237 0.000 1.081 236 F HN 0.008 nan 8.300 nan 0.000 0.558 237 W N -0.069 121.236 121.300 0.008 0.000 3.259 237 W HA 0.575 5.235 4.660 -0.000 0.000 0.331 237 W C -1.472 174.800 176.519 -0.412 0.000 1.144 237 W CA -2.036 55.211 57.345 -0.163 0.000 1.227 237 W CB -0.201 29.150 29.460 -0.182 0.000 1.371 237 W HN 0.013 nan 8.180 nan 0.000 0.491 238 Y N -0.208 119.893 120.300 -0.333 0.000 2.779 238 Y HA 0.793 5.343 4.550 -0.000 0.000 0.340 238 Y C -1.470 174.580 175.900 0.249 0.000 1.252 238 Y CA -1.570 56.350 58.100 -0.300 0.000 1.072 238 Y CB 0.883 39.270 38.460 -0.121 0.000 1.343 238 Y HN 0.641 nan 8.280 nan 0.000 0.450 239 S N 1.072 117.078 115.700 0.511 0.000 2.548 239 S HA 0.901 5.371 4.470 -0.000 0.000 0.286 239 S C -1.218 173.554 174.600 0.287 0.000 1.098 239 S CA -0.453 57.982 58.200 0.391 0.000 0.930 239 S CB 0.864 64.384 63.200 0.533 0.000 1.070 239 S HN 1.118 nan 8.310 nan 0.000 0.480 240 I N 0.052 120.700 120.570 0.130 0.000 2.994 240 I HA 0.681 4.851 4.170 -0.000 0.000 0.306 240 I C -1.431 174.637 176.117 -0.081 0.000 1.195 240 I CA -1.074 60.267 61.300 0.068 0.000 1.001 240 I CB 2.241 40.335 38.000 0.157 0.000 1.244 240 I HN 0.403 nan 8.210 nan 0.000 0.437 241 K N 2.805 123.157 120.400 -0.081 0.000 2.270 241 K HA 0.680 5.000 4.320 -0.000 0.000 0.255 241 K C -1.058 175.550 176.600 0.013 0.000 0.936 241 K CA -0.846 55.387 56.287 -0.090 0.000 0.809 241 K CB 2.655 35.081 32.500 -0.123 0.000 1.131 241 K HN 0.607 nan 8.250 nan 0.000 0.427 242 R N 1.988 122.519 120.500 0.052 0.000 2.512 242 R HA 0.437 4.777 4.340 -0.000 0.000 0.291 242 R C -0.375 175.901 176.300 -0.041 0.000 1.097 242 R CA 0.454 56.561 56.100 0.011 0.000 0.940 242 R CB 1.113 31.468 30.300 0.091 0.000 1.198 242 R HN 0.862 nan 8.270 nan 0.000 0.429 243 A N 2.312 125.049 122.820 -0.138 0.000 5.195 243 A HA -0.334 3.986 4.320 -0.000 0.000 0.310 243 A C 0.671 178.289 177.584 0.057 0.000 1.951 243 A CA 1.491 53.469 52.037 -0.097 0.000 0.714 243 A CB -2.184 16.692 19.000 -0.207 0.000 1.301 243 A HN 1.279 nan 8.150 nan 0.000 0.369 244 S N 0.361 116.171 115.700 0.183 0.000 2.582 244 S HA 0.649 5.119 4.470 -0.000 0.000 0.234 244 S C 0.356 175.187 174.600 0.385 0.000 0.961 244 S CA 1.053 59.413 58.200 0.267 0.000 0.953 244 S CB -0.315 63.092 63.200 0.345 0.000 0.800 244 S HN 2.264 nan 8.310 nan 0.000 0.471 245 A N 1.180 124.210 122.820 0.350 0.000 2.340 245 A HA 0.714 5.034 4.320 -0.000 0.000 0.331 245 A C -0.898 176.814 177.584 0.214 0.000 1.140 245 A CA -0.725 51.519 52.037 0.344 0.000 0.801 245 A CB 0.785 19.975 19.000 0.316 0.000 1.234 245 A HN 0.666 nan 8.150 nan 0.000 0.469 246 H N 1.334 120.462 119.070 0.096 0.000 2.638 246 H HA 0.610 5.166 4.556 -0.000 0.000 0.317 246 H C -1.165 174.154 175.328 -0.016 0.000 1.006 246 H CA -0.510 55.561 56.048 0.039 0.000 1.222 246 H CB 0.532 30.306 29.762 0.021 0.000 1.419 246 H HN 0.542 nan 8.280 nan 0.000 0.489 247 I N 6.869 127.506 120.570 0.110 0.000 2.336 247 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 247 I C -0.330 175.842 176.117 0.092 0.000 0.991 247 I CA -0.461 60.857 61.300 0.030 0.000 1.227 247 I CB 1.498 39.448 38.000 -0.084 0.000 1.366 247 I HN 0.506 nan 8.210 nan 0.000 0.466 248 I N 6.808 127.409 120.570 0.051 0.000 2.362 248 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 248 I C -0.569 175.554 176.117 0.009 0.000 0.994 248 I CA -0.806 60.552 61.300 0.097 0.000 1.158 248 I CB 1.802 39.841 38.000 0.066 0.000 1.315 248 I HN 0.204 nan 8.210 nan 0.000 0.451 249 V N 7.576 127.446 119.914 -0.074 0.000 2.398 249 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 249 V C 0.092 176.220 176.094 0.058 0.000 1.026 249 V CA -0.459 61.751 62.300 -0.151 0.000 0.868 249 V CB 1.621 33.071 31.823 -0.622 0.000 0.982 249 V HN 0.504 nan 8.190 nan 0.000 0.443 250 L N 2.795 124.107 121.223 0.148 0.000 2.303 250 L HA 0.647 4.987 4.340 -0.000 0.000 0.266 250 L C 0.137 177.152 176.870 0.242 0.000 1.011 250 L CA -0.509 54.482 54.840 0.251 0.000 0.818 250 L CB 2.187 44.393 42.059 0.246 0.000 1.326 250 L HN 0.583 nan 8.230 nan 0.000 0.435 251 S N -0.663 115.219 115.700 0.303 0.000 2.520 251 S HA 0.227 4.697 4.470 -0.000 0.000 0.324 251 S C 0.714 175.389 174.600 0.125 0.000 1.069 251 S CA -0.562 57.786 58.200 0.247 0.000 1.121 251 S CB 1.137 64.613 63.200 0.459 0.000 0.971 251 S HN 0.621 nan 8.310 nan 0.000 0.463 252 S N 3.712 119.340 115.700 -0.121 0.000 2.423 252 S HA -0.030 4.440 4.470 -0.000 0.000 0.231 252 S C 0.340 174.639 174.600 -0.501 0.000 1.014 252 S CA 1.070 59.006 58.200 -0.440 0.000 0.965 252 S CB -0.219 62.449 63.200 -0.887 0.000 0.785 252 S HN 0.886 nan 8.310 nan 0.000 0.495 253 Y N 1.085 121.516 120.300 0.218 0.000 2.708 253 Y HA 0.441 4.991 4.550 -0.000 0.000 0.287 253 Y C 0.631 176.660 175.900 0.215 0.000 1.145 253 Y CA -0.565 57.648 58.100 0.189 0.000 1.249 253 Y CB 0.305 38.856 38.460 0.151 0.000 1.152 253 Y HN 0.018 nan 8.280 nan 0.000 0.532 254 S N 0.322 116.201 115.700 0.299 0.000 2.689 254 S HA 0.749 5.219 4.470 -0.000 0.000 0.306 254 S C -0.056 174.593 174.600 0.082 0.000 1.104 254 S CA -0.934 57.447 58.200 0.302 0.000 0.973 254 S CB 1.280 64.811 63.200 0.551 0.000 1.121 254 S HN 0.300 nan 8.310 nan 0.000 0.523 255 A N 0.925 123.747 122.820 0.003 0.000 2.498 255 A HA 0.394 4.714 4.320 -0.000 0.000 0.239 255 A C -0.304 177.178 177.584 -0.170 0.000 1.068 255 A CA 0.278 52.196 52.037 -0.199 0.000 0.766 255 A CB -0.548 18.390 19.000 -0.104 0.000 1.003 255 A HN 1.013 nan 8.150 nan 0.000 0.497 256 Y N 0.456 120.710 120.300 -0.077 0.000 2.777 256 Y HA 0.513 5.063 4.550 -0.000 0.000 0.248 256 Y C 0.598 176.449 175.900 -0.081 0.000 1.127 256 Y CA -0.906 57.162 58.100 -0.053 0.000 1.149 256 Y CB -0.742 37.620 38.460 -0.164 0.000 1.230 256 Y HN 0.664 nan 8.280 nan 0.000 0.586 257 G N 1.236 109.956 108.800 -0.133 0.000 2.572 257 G HA2 0.316 4.276 3.960 -0.000 0.000 0.261 257 G HA3 0.316 4.276 3.960 -0.000 0.000 0.261 257 G C -0.522 174.135 174.900 -0.405 0.000 1.197 257 G CA -1.024 43.954 45.100 -0.204 0.000 0.870 257 G HN 0.445 nan 8.290 nan 0.000 0.548 258 R N -0.345 119.766 120.500 -0.649 0.000 2.640 258 R HA 0.339 4.679 4.340 -0.000 0.000 0.270 258 R C 1.538 177.494 176.300 -0.572 0.000 1.024 258 R CA 1.491 56.897 56.100 -1.156 0.000 1.085 258 R CB 0.004 29.922 30.300 -0.637 0.000 0.963 258 R HN 1.229 nan 8.270 nan 0.000 0.426 259 G N 2.088 110.628 108.800 -0.434 0.000 2.234 259 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.260 259 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.260 259 G C 0.244 175.155 174.900 0.018 0.000 0.987 259 G CA 0.615 45.670 45.100 -0.075 0.000 0.625 259 G HN 0.864 nan 8.290 nan 0.000 0.532 260 T N -0.966 113.589 114.554 0.001 0.000 2.860 260 T HA 0.535 4.885 4.350 -0.000 0.000 0.299 260 T C -0.592 174.193 174.700 0.141 0.000 1.045 260 T CA -0.521 61.614 62.100 0.057 0.000 1.071 260 T CB 1.815 70.688 68.868 0.008 0.000 0.985 260 T HN -0.013 nan 8.240 nan 0.000 0.537 261 P HA -0.179 nan 4.420 nan 0.000 0.215 261 P C 1.816 179.184 177.300 0.114 0.000 1.163 261 P CA 1.284 64.527 63.100 0.238 0.000 0.894 261 P CB 0.023 31.965 31.700 0.402 0.000 0.791 262 Q N -1.736 117.791 119.800 -0.455 0.000 2.061 262 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 262 Q C 2.226 178.197 176.000 -0.049 0.000 0.984 262 Q CA 1.539 56.746 55.803 -0.993 0.000 0.846 262 Q CB -0.748 27.169 28.738 -1.368 0.000 0.902 262 Q HN 0.164 nan 8.270 nan 0.000 0.421 263 Y N 1.011 121.353 120.300 0.071 0.000 2.128 263 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 263 Y C 2.283 178.370 175.900 0.312 0.000 1.154 263 Y CA 2.290 60.597 58.100 0.344 0.000 1.149 263 Y CB -0.588 38.047 38.460 0.292 0.000 0.976 263 Y HN 0.117 nan 8.280 nan 0.000 0.505 264 T N -0.227 114.610 114.554 0.472 0.000 2.708 264 T HA -0.262 4.088 4.350 -0.000 0.000 0.266 264 T C 1.337 176.150 174.700 0.188 0.000 1.037 264 T CA 1.647 63.941 62.100 0.322 0.000 1.146 264 T CB -0.826 68.212 68.868 0.283 0.000 0.865 264 T HN 0.711 nan 8.240 nan 0.000 0.435 265 W N 1.637 122.989 121.300 0.088 0.000 2.355 265 W HA -0.061 4.599 4.660 -0.000 0.000 0.309 265 W C 1.915 178.428 176.519 -0.010 0.000 1.206 265 W CA 0.571 57.972 57.345 0.094 0.000 1.284 265 W CB -0.705 28.911 29.460 0.259 0.000 1.145 265 W HN 0.149 nan 8.180 nan 0.000 0.502 266 L N 1.938 123.105 121.223 -0.093 0.000 2.079 266 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 266 L C 2.530 179.042 176.870 -0.597 0.000 1.081 266 L CA 2.469 57.038 54.840 -0.452 0.000 0.752 266 L CB -1.156 40.728 42.059 -0.291 0.000 0.896 266 L HN 0.088 nan 8.230 nan 0.000 0.433 267 K N -0.600 119.467 120.400 -0.556 0.000 2.097 267 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 267 K C 2.047 178.264 176.600 -0.638 0.000 1.049 267 K CA 1.568 57.324 56.287 -0.885 0.000 0.933 267 K CB 0.013 32.052 32.500 -0.768 0.000 0.717 267 K HN 0.370 nan 8.250 nan 0.000 0.442 268 K N 0.014 120.129 120.400 -0.474 0.000 2.116 268 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 268 K C 2.007 178.322 176.600 -0.475 0.000 1.052 268 K CA 1.053 57.110 56.287 -0.383 0.000 0.952 268 K CB 0.011 32.369 32.500 -0.237 0.000 0.729 268 K HN 0.054 nan 8.250 nan 0.000 0.446 269 E N 1.804 121.584 120.200 -0.700 0.000 2.058 269 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 269 E C 1.796 178.037 176.600 -0.598 0.000 0.997 269 E CA 1.238 57.217 56.400 -0.702 0.000 0.801 269 E CB -0.299 28.695 29.700 -1.177 0.000 0.746 269 E HN 0.168 nan 8.360 nan 0.000 0.450 270 L N 0.023 120.800 121.223 -0.744 0.000 2.043 270 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 270 L C 2.606 178.947 176.870 -0.882 0.000 1.075 270 L CA 1.677 55.936 54.840 -0.968 0.000 0.752 270 L CB -0.362 40.855 42.059 -1.405 0.000 0.891 270 L HN 0.118 nan 8.230 nan 0.000 0.432 271 R N -0.136 119.997 120.500 -0.611 0.000 2.237 271 R HA -0.103 4.236 4.340 -0.000 0.000 0.219 271 R C 1.850 178.043 176.300 -0.180 0.000 1.080 271 R CA 0.722 56.662 56.100 -0.267 0.000 0.995 271 R CB -0.059 30.128 30.300 -0.189 0.000 0.875 271 R HN 0.393 nan 8.270 nan 0.000 0.462 272 K N 0.267 120.531 120.400 -0.227 0.000 2.361 272 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 272 K C 0.220 176.767 176.600 -0.087 0.000 1.032 272 K CA 0.036 56.252 56.287 -0.119 0.000 1.048 272 K CB 0.694 33.141 32.500 -0.088 0.000 0.842 272 K HN -0.079 nan 8.250 nan 0.000 0.526 273 V N 2.665 122.452 119.914 -0.211 0.000 2.673 273 V HA -0.046 4.074 4.120 -0.000 0.000 0.303 273 V C 0.233 176.272 176.094 -0.091 0.000 1.046 273 V CA 0.513 62.668 62.300 -0.241 0.000 1.126 273 V CB 0.473 32.006 31.823 -0.484 0.000 0.934 273 V HN 0.137 nan 8.190 nan 0.000 0.487 274 K N 4.800 125.196 120.400 -0.007 0.000 2.527 274 K HA 0.380 4.700 4.320 -0.000 0.000 0.240 274 K C 0.593 177.188 176.600 -0.008 0.000 0.989 274 K CA -0.753 55.532 56.287 -0.005 0.000 0.985 274 K CB 1.143 33.667 32.500 0.041 0.000 1.221 274 K HN 0.386 nan 8.250 nan 0.000 0.458 275 R N 0.234 120.649 120.500 -0.140 0.000 2.241 275 R HA -0.084 4.256 4.340 -0.000 0.000 0.224 275 R C 1.423 177.820 176.300 0.161 0.000 1.101 275 R CA 1.047 57.053 56.100 -0.156 0.000 0.995 275 R CB -0.402 29.392 30.300 -0.844 0.000 0.870 275 R HN 0.525 nan 8.270 nan 0.000 0.463 276 S N -0.490 115.299 115.700 0.149 0.000 2.561 276 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 276 S C 1.624 176.338 174.600 0.189 0.000 0.977 276 S CA 0.632 59.029 58.200 0.327 0.000 0.926 276 S CB 0.298 63.633 63.200 0.224 0.000 0.769 276 S HN 0.426 nan 8.310 nan 0.000 0.533 277 E N 1.370 121.644 120.200 0.124 0.000 2.357 277 E HA 0.028 4.378 4.350 -0.000 0.000 0.202 277 E C -0.270 176.381 176.600 0.084 0.000 0.855 277 E CA 0.788 57.237 56.400 0.081 0.000 1.048 277 E CB 0.771 30.515 29.700 0.072 0.000 1.037 277 E HN 0.539 nan 8.360 nan 0.000 0.499 278 T N 0.292 114.916 114.554 0.116 0.000 3.155 278 T HA 0.338 4.687 4.350 -0.000 0.000 0.384 278 T C -2.019 172.765 174.700 0.140 0.000 1.351 278 T CA -1.836 60.355 62.100 0.152 0.000 1.198 278 T CB 1.472 70.458 68.868 0.196 0.000 1.106 278 T HN -0.063 nan 8.240 nan 0.000 0.564 279 P HA -0.109 nan 4.420 nan 0.000 0.215 279 P C -0.050 177.178 177.300 -0.120 0.000 1.153 279 P CA 0.820 63.922 63.100 0.003 0.000 0.853 279 P CB -0.056 31.530 31.700 -0.189 0.000 0.788 280 W N 1.029 122.465 121.300 0.226 0.000 2.485 280 W HA 0.347 5.007 4.660 -0.000 0.000 0.315 280 W C 0.274 176.862 176.519 0.115 0.000 1.304 280 W CA -0.683 56.792 57.345 0.217 0.000 1.345 280 W CB -0.083 29.563 29.460 0.310 0.000 1.368 280 W HN -0.115 nan 8.180 nan 0.000 0.497 281 L N 6.595 127.939 121.223 0.202 0.000 2.262 281 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 281 L C -0.586 176.257 176.870 -0.045 0.000 1.035 281 L CA -0.711 54.156 54.840 0.044 0.000 0.820 281 L CB -0.130 41.897 42.059 -0.052 0.000 1.204 281 L HN 0.299 nan 8.230 nan 0.000 0.424 282 I N 4.994 125.513 120.570 -0.085 0.000 2.562 282 I HA 0.547 4.717 4.170 -0.000 0.000 0.301 282 I C -0.738 175.251 176.117 -0.214 0.000 1.003 282 I CA -1.000 60.171 61.300 -0.216 0.000 1.127 282 I CB 2.120 39.978 38.000 -0.238 0.000 1.304 282 I HN 0.189 nan 8.210 nan 0.000 0.446 283 V N 6.294 126.032 119.914 -0.293 0.000 2.656 283 V HA 0.503 4.623 4.120 -0.000 0.000 0.307 283 V C -0.345 175.669 176.094 -0.133 0.000 1.051 283 V CA -0.575 61.576 62.300 -0.249 0.000 0.893 283 V CB 2.239 33.772 31.823 -0.484 0.000 0.999 283 V HN 0.450 nan 8.190 nan 0.000 0.426 284 L N 5.984 127.182 121.223 -0.041 0.000 2.365 284 L HA 0.833 5.173 4.340 -0.000 0.000 0.273 284 L C -0.418 176.492 176.870 0.066 0.000 1.000 284 L CA -0.478 54.380 54.840 0.029 0.000 0.819 284 L CB 1.811 43.887 42.059 0.028 0.000 1.284 284 L HN 0.785 nan 8.230 nan 0.000 0.418 285 M N -0.618 119.035 119.600 0.088 0.000 2.603 285 M HA 0.367 4.847 4.480 -0.000 0.000 0.275 285 M C -0.427 175.932 176.300 0.098 0.000 1.226 285 M CA -0.747 54.611 55.300 0.096 0.000 0.870 285 M CB 2.382 35.038 32.600 0.093 0.000 1.716 285 M HN 0.465 nan 8.290 nan 0.000 0.482 286 H N 0.748 119.802 119.070 -0.026 0.000 2.370 286 H HA 0.362 4.917 4.556 -0.000 0.000 0.304 286 H C 0.153 175.448 175.328 -0.055 0.000 1.055 286 H CA 1.798 57.835 56.048 -0.019 0.000 1.373 286 H CB 0.485 30.248 29.762 0.003 0.000 1.423 286 H HN 0.659 nan 8.280 nan 0.000 0.533 287 S N 2.776 118.318 115.700 -0.264 0.000 2.452 287 S HA 0.243 4.713 4.470 -0.000 0.000 0.284 287 S C -2.607 171.915 174.600 -0.130 0.000 1.171 287 S CA -1.754 56.270 58.200 -0.294 0.000 1.064 287 S CB 0.595 63.596 63.200 -0.332 0.000 0.967 287 S HN 0.277 nan 8.310 nan 0.000 0.484 288 P HA 0.084 nan 4.420 nan 0.000 0.271 288 P C 0.665 177.932 177.300 -0.056 0.000 1.226 288 P CA -0.209 62.898 63.100 0.011 0.000 0.765 288 P CB 0.625 32.357 31.700 0.054 0.000 0.835 289 L N 2.265 123.454 121.223 -0.057 0.000 2.217 289 L HA -0.024 4.316 4.340 -0.000 0.000 0.211 289 L C 0.534 177.063 176.870 -0.570 0.000 1.107 289 L CA 1.375 56.040 54.840 -0.292 0.000 0.783 289 L CB -0.531 41.395 42.059 -0.222 0.000 0.919 289 L HN 0.355 nan 8.230 nan 0.000 0.442 290 Y N 0.515 120.634 120.300 -0.301 0.000 2.331 290 Y HA 0.394 4.944 4.550 -0.000 0.000 0.334 290 Y C -0.063 175.853 175.900 0.027 0.000 0.960 290 Y CA -0.838 57.100 58.100 -0.270 0.000 1.130 290 Y CB 1.349 39.552 38.460 -0.427 0.000 1.164 290 Y HN -0.022 nan 8.280 nan 0.000 0.458 291 N N 1.030 119.891 118.700 0.268 0.000 2.648 291 N HA 0.070 4.810 4.740 -0.000 0.000 0.272 291 N C -0.895 174.913 175.510 0.497 0.000 1.118 291 N CA -0.175 53.093 53.050 0.362 0.000 0.973 291 N CB 1.421 40.057 38.487 0.249 0.000 1.565 291 N HN 0.541 nan 8.380 nan 0.000 0.542 292 S N 1.902 117.849 115.700 0.412 0.000 2.583 292 S HA 0.219 4.689 4.470 -0.000 0.000 0.239 292 S C -0.336 174.239 174.600 -0.042 0.000 0.966 292 S CA -0.355 57.956 58.200 0.185 0.000 0.973 292 S CB -0.506 62.651 63.200 -0.072 0.000 0.794 292 S HN 0.462 nan 8.310 nan 0.000 0.463 293 Y N 1.693 122.020 120.300 0.045 0.000 2.335 293 Y HA 0.435 4.985 4.550 -0.000 0.000 0.323 293 Y C 1.675 177.564 175.900 -0.019 0.000 1.224 293 Y CA -1.083 57.012 58.100 -0.009 0.000 1.241 293 Y CB 0.532 39.013 38.460 0.035 0.000 1.235 293 Y HN 0.060 nan 8.280 nan 0.000 0.492 294 N N 0.262 119.013 118.700 0.085 0.000 2.084 294 N HA -0.202 4.538 4.740 -0.000 0.000 0.190 294 N C 0.186 175.799 175.510 0.171 0.000 1.030 294 N CA 0.869 53.940 53.050 0.036 0.000 0.849 294 N CB -0.284 38.194 38.487 -0.016 0.000 1.012 294 N HN 0.691 nan 8.380 nan 0.000 0.423 295 H N 0.626 119.700 119.070 0.007 0.000 3.046 295 H HA -0.075 4.481 4.556 -0.000 0.000 0.303 295 H C 0.144 175.393 175.328 -0.131 0.000 1.002 295 H CA 0.111 56.046 56.048 -0.189 0.000 1.460 295 H CB 0.048 29.618 29.762 -0.319 0.000 1.493 295 H HN 0.361 nan 8.280 nan 0.000 0.559 296 H N 2.193 121.334 119.070 0.117 0.000 3.080 296 H HA -0.261 4.295 4.556 -0.000 0.000 0.254 296 H C -0.065 175.347 175.328 0.140 0.000 1.179 296 H CA 0.827 56.889 56.048 0.023 0.000 1.144 296 H CB -2.163 27.474 29.762 -0.208 0.000 1.261 296 H HN 0.467 nan 8.280 nan 0.000 0.333 297 F N 2.152 122.174 119.950 0.120 0.000 2.612 297 F HA 0.057 4.584 4.527 -0.000 0.000 0.389 297 F C 1.564 177.394 175.800 0.050 0.000 1.055 297 F CA 1.303 59.355 58.000 0.085 0.000 1.232 297 F CB 0.139 39.179 39.000 0.066 0.000 1.044 297 F HN 0.313 nan 8.300 nan 0.000 0.560 298 M N 2.981 122.260 119.600 -0.535 0.000 2.856 298 M HA -0.331 4.149 4.480 -0.000 0.000 0.189 298 M C 1.086 177.221 176.300 -0.274 0.000 0.612 298 M CA 1.277 56.224 55.300 -0.587 0.000 0.673 298 M CB -1.494 30.596 32.600 -0.850 0.000 2.440 298 M HN 0.738 nan 8.290 nan 0.000 0.437 299 E N 0.029 120.162 120.200 -0.111 0.000 2.208 299 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 299 E C 1.994 178.527 176.600 -0.112 0.000 0.988 299 E CA 1.079 57.454 56.400 -0.043 0.000 0.828 299 E CB 0.013 29.764 29.700 0.086 0.000 0.763 299 E HN 0.757 nan 8.360 nan 0.000 0.478 300 G N 0.766 109.466 108.800 -0.167 0.000 2.920 300 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.208 300 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.208 300 G C 1.148 175.861 174.900 -0.312 0.000 1.159 300 G CA -0.087 44.873 45.100 -0.233 0.000 0.784 300 G HN 0.047 nan 8.290 nan 0.000 0.535 301 E N 1.395 121.410 120.200 -0.308 0.000 2.058 301 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 301 E C 2.884 179.306 176.600 -0.297 0.000 0.997 301 E CA 1.143 57.344 56.400 -0.332 0.000 0.801 301 E CB -0.516 29.000 29.700 -0.306 0.000 0.746 301 E HN 0.356 nan 8.360 nan 0.000 0.450 302 A N 1.534 124.217 122.820 -0.228 0.000 1.873 302 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 302 A C 2.276 179.639 177.584 -0.368 0.000 1.193 302 A CA 2.224 54.157 52.037 -0.173 0.000 0.629 302 A CB -0.675 18.334 19.000 0.015 0.000 0.826 302 A HN 0.317 nan 8.150 nan 0.000 0.447 303 M N -1.172 118.054 119.600 -0.624 0.000 2.229 303 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 303 M C 2.267 178.135 176.300 -0.721 0.000 1.063 303 M CA 1.815 56.509 55.300 -1.011 0.000 1.114 303 M CB -0.143 31.856 32.600 -1.002 0.000 1.387 303 M HN 0.491 nan 8.290 nan 0.000 0.420 304 R N -0.087 120.113 120.500 -0.500 0.000 2.083 304 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 304 R C 2.128 178.181 176.300 -0.411 0.000 1.137 304 R CA 2.388 58.234 56.100 -0.422 0.000 0.951 304 R CB -0.676 29.366 30.300 -0.429 0.000 0.851 304 R HN 0.614 nan 8.270 nan 0.000 0.434 305 T N -0.807 113.526 114.554 -0.368 0.000 2.849 305 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 305 T C 1.654 176.141 174.700 -0.355 0.000 1.066 305 T CA 1.010 62.937 62.100 -0.287 0.000 1.130 305 T CB -0.056 68.689 68.868 -0.204 0.000 0.864 305 T HN 0.127 nan 8.240 nan 0.000 0.481 306 K N 0.077 120.154 120.400 -0.538 0.000 2.128 306 K HA 0.209 4.529 4.320 -0.000 0.000 0.202 306 K C 1.524 177.588 176.600 -0.894 0.000 1.050 306 K CA 0.759 56.630 56.287 -0.694 0.000 0.966 306 K CB -0.183 31.751 32.500 -0.943 0.000 0.759 306 K HN 0.476 nan 8.250 nan 0.000 0.454 307 F N 0.763 120.198 119.950 -0.858 0.000 2.727 307 F HA 0.240 4.767 4.527 -0.000 0.000 0.302 307 F C 2.116 177.288 175.800 -1.047 0.000 1.107 307 F CA -0.754 56.562 58.000 -1.139 0.000 1.277 307 F CB -0.447 37.886 39.000 -1.112 0.000 1.079 307 F HN 0.080 nan 8.300 nan 0.000 0.594 308 E N 1.283 121.166 120.200 -0.528 0.000 2.070 308 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 308 E C 2.349 178.917 176.600 -0.052 0.000 1.004 308 E CA 1.586 57.838 56.400 -0.246 0.000 0.805 308 E CB -0.039 29.606 29.700 -0.092 0.000 0.744 308 E HN 0.258 nan 8.360 nan 0.000 0.451 309 A N 0.525 123.302 122.820 -0.072 0.000 1.940 309 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 309 A C 1.749 179.496 177.584 0.271 0.000 1.176 309 A CA 1.451 53.540 52.037 0.087 0.000 0.631 309 A CB -0.958 18.087 19.000 0.076 0.000 0.814 309 A HN 0.495 nan 8.150 nan 0.000 0.446 310 W N -0.911 120.404 121.300 0.024 0.000 2.381 310 W HA -0.016 4.644 4.660 -0.000 0.000 0.301 310 W C 1.976 178.679 176.519 0.307 0.000 1.205 310 W CA 0.208 57.633 57.345 0.133 0.000 1.285 310 W CB -1.529 27.939 29.460 0.013 0.000 1.133 310 W HN 0.343 nan 8.180 nan 0.000 0.521 311 F N 0.215 120.354 119.950 0.314 0.000 2.126 311 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 311 F C 2.284 178.176 175.800 0.153 0.000 1.096 311 F CA 0.771 58.884 58.000 0.189 0.000 1.255 311 F CB -1.669 37.424 39.000 0.154 0.000 0.997 311 F HN -0.287 nan 8.300 nan 0.000 0.479 312 V N 0.143 120.264 119.914 0.345 0.000 2.270 312 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 312 V C 2.471 178.639 176.094 0.123 0.000 1.043 312 V CA 1.991 64.409 62.300 0.196 0.000 1.014 312 V CB -0.766 31.149 31.823 0.153 0.000 0.645 312 V HN 0.231 nan 8.190 nan 0.000 0.447 313 K N -0.537 119.929 120.400 0.110 0.000 2.113 313 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 313 K C 1.829 178.291 176.600 -0.230 0.000 1.047 313 K CA 2.136 58.382 56.287 -0.069 0.000 0.928 313 K CB -0.244 32.196 32.500 -0.100 0.000 0.716 313 K HN 0.546 nan 8.250 nan 0.000 0.446 314 Y N 0.726 121.056 120.300 0.050 0.000 2.461 314 Y HA 0.181 4.731 4.550 -0.000 0.000 0.277 314 Y C -0.184 175.718 175.900 0.003 0.000 1.182 314 Y CA 0.088 58.187 58.100 -0.001 0.000 1.276 314 Y CB 0.336 38.776 38.460 -0.034 0.000 1.087 314 Y HN -0.005 nan 8.280 nan 0.000 0.519 315 K N 0.163 120.628 120.400 0.108 0.000 3.278 315 K HA -0.166 4.154 4.320 -0.000 0.000 0.270 315 K C -0.242 176.393 176.600 0.058 0.000 0.955 315 K CA 0.465 56.796 56.287 0.074 0.000 0.723 315 K CB -2.022 30.511 32.500 0.055 0.000 1.382 315 K HN 0.209 nan 8.250 nan 0.000 0.461 316 V N -1.807 118.125 119.914 0.030 0.000 2.673 316 V HA -0.032 4.088 4.120 -0.000 0.000 0.303 316 V C 1.469 177.526 176.094 -0.063 0.000 1.046 316 V CA 0.017 62.270 62.300 -0.079 0.000 1.126 316 V CB 1.101 32.764 31.823 -0.266 0.000 0.934 316 V HN 0.218 nan 8.190 nan 0.000 0.487 317 D N 2.509 122.904 120.400 -0.008 0.000 2.091 317 D HA 0.051 4.691 4.640 -0.000 0.000 0.199 317 D C 0.529 176.836 176.300 0.011 0.000 0.980 317 D CA 1.598 55.681 54.000 0.140 0.000 0.831 317 D CB 0.389 41.436 40.800 0.410 0.000 0.987 317 D HN 0.574 nan 8.370 nan 0.000 0.460 318 V N 0.404 120.140 119.914 -0.296 0.000 2.971 318 V HA 0.436 4.556 4.120 -0.000 0.000 0.309 318 V C -0.365 175.244 176.094 -0.808 0.000 1.130 318 V CA -0.946 60.964 62.300 -0.650 0.000 0.964 318 V CB 2.922 34.018 31.823 -1.211 0.000 1.029 318 V HN -0.239 nan 8.190 nan 0.000 0.427 319 V N 3.250 122.621 119.914 -0.904 0.000 2.443 319 V HA 0.545 4.665 4.120 -0.000 0.000 0.293 319 V C -1.135 174.607 176.094 -0.587 0.000 1.021 319 V CA -0.265 61.621 62.300 -0.691 0.000 0.848 319 V CB 1.381 32.826 31.823 -0.630 0.000 0.998 319 V HN 0.674 nan 8.190 nan 0.000 0.424 320 F N 3.190 123.008 119.950 -0.220 0.000 2.421 320 F HA 0.879 5.406 4.527 -0.000 0.000 0.337 320 F C 0.554 176.317 175.800 -0.062 0.000 1.105 320 F CA -0.283 57.631 58.000 -0.143 0.000 1.049 320 F CB 1.915 40.814 39.000 -0.169 0.000 1.139 320 F HN 0.601 nan 8.300 nan 0.000 0.479 321 A N 1.119 124.042 122.820 0.172 0.000 2.567 321 A HA 0.928 5.248 4.320 -0.000 0.000 0.289 321 A C -0.441 177.178 177.584 0.057 0.000 1.177 321 A CA -0.052 52.035 52.037 0.083 0.000 0.694 321 A CB 1.209 20.240 19.000 0.052 0.000 1.292 321 A HN 0.896 nan 8.150 nan 0.000 0.425 322 G N -2.233 106.544 108.800 -0.037 0.000 3.382 322 G HA2 0.485 4.445 3.960 -0.000 0.000 0.183 322 G HA3 0.485 4.445 3.960 -0.000 0.000 0.183 322 G C 0.395 175.235 174.900 -0.101 0.000 1.246 322 G CA 1.434 46.528 45.100 -0.011 0.000 0.828 322 G HN 1.994 nan 8.290 nan 0.000 0.728 323 H N -2.016 116.879 119.070 -0.292 0.000 4.923 323 H HA -0.220 4.336 4.556 -0.000 0.000 0.073 323 H C 0.505 175.762 175.328 -0.119 0.000 0.574 323 H CA 1.646 57.504 56.048 -0.318 0.000 1.046 323 H CB -1.235 28.110 29.762 -0.695 0.000 0.465 323 H HN 0.408 nan 8.280 nan 0.000 0.757 324 V N 2.477 122.332 119.914 -0.099 0.000 2.488 324 V HA 0.138 4.258 4.120 -0.000 0.000 0.277 324 V C 0.650 176.689 176.094 -0.091 0.000 1.046 324 V CA 0.415 62.596 62.300 -0.198 0.000 0.986 324 V CB 0.874 32.554 31.823 -0.237 0.000 0.989 324 V HN 0.483 nan 8.190 nan 0.000 0.475 325 H N 4.262 123.313 119.070 -0.032 0.000 2.970 325 H HA 0.575 5.131 4.556 -0.000 0.000 0.226 325 H C 0.480 175.753 175.328 -0.091 0.000 1.909 325 H CA 0.313 56.371 56.048 0.018 0.000 1.388 325 H CB 0.211 30.019 29.762 0.076 0.000 1.773 325 H HN 0.850 nan 8.280 nan 0.000 0.559 326 A N 1.043 123.845 122.820 -0.030 0.000 2.552 326 A HA 0.362 4.682 4.320 -0.000 0.000 0.308 326 A C -2.300 175.287 177.584 0.004 0.000 1.114 326 A CA -0.776 51.216 52.037 -0.076 0.000 0.610 326 A CB 0.855 19.631 19.000 -0.374 0.000 1.402 326 A HN 0.301 nan 8.150 nan 0.000 0.563 327 Y N 0.592 120.819 120.300 -0.121 0.000 2.499 327 Y HA 0.747 5.297 4.550 -0.000 0.000 0.347 327 Y C -0.439 175.429 175.900 -0.054 0.000 0.987 327 Y CA -0.310 57.647 58.100 -0.239 0.000 1.044 327 Y CB 1.867 39.825 38.460 -0.835 0.000 1.245 327 Y HN 0.995 nan 8.280 nan 0.000 0.461 328 E N 4.481 124.154 120.200 -0.879 0.000 2.375 328 E HA 0.438 4.788 4.350 -0.000 0.000 0.280 328 E C -2.033 174.170 176.600 -0.662 0.000 0.972 328 E CA -0.962 55.113 56.400 -0.542 0.000 0.782 328 E CB 1.647 31.362 29.700 0.024 0.000 1.229 328 E HN 0.754 nan 8.360 nan 0.000 0.439 329 R N 2.631 122.909 120.500 -0.370 0.000 2.502 329 R HA 0.400 4.740 4.340 -0.000 0.000 0.298 329 R C -1.133 175.150 176.300 -0.028 0.000 1.018 329 R CA -0.343 55.646 56.100 -0.185 0.000 0.899 329 R CB 1.453 31.677 30.300 -0.127 0.000 1.181 329 R HN 0.647 nan 8.270 nan 0.000 0.444 330 S N 2.470 118.183 115.700 0.022 0.000 2.707 330 S HA 0.417 4.887 4.470 -0.000 0.000 0.276 330 S C -0.116 174.488 174.600 0.008 0.000 1.179 330 S CA -0.820 57.418 58.200 0.063 0.000 0.992 330 S CB 1.511 64.780 63.200 0.115 0.000 1.030 330 S HN 0.605 nan 8.310 nan 0.000 0.554 331 E N 0.378 120.580 120.200 0.004 0.000 2.280 331 E HA 0.271 4.620 4.350 -0.000 0.000 0.264 331 E C -0.336 176.239 176.600 -0.043 0.000 1.064 331 E CA -0.565 55.819 56.400 -0.027 0.000 0.900 331 E CB 0.622 30.316 29.700 -0.010 0.000 1.123 331 E HN 0.556 nan 8.360 nan 0.000 0.418 332 R N 0.836 121.305 120.500 -0.052 0.000 2.435 332 R HA 0.169 4.509 4.340 -0.000 0.000 0.325 332 R C -0.402 175.882 176.300 -0.028 0.000 1.149 332 R CA 0.022 56.099 56.100 -0.039 0.000 0.995 332 R CB -0.182 30.096 30.300 -0.037 0.000 1.008 332 R HN 0.113 nan 8.270 nan 0.000 0.470 333 V N 1.205 121.085 119.914 -0.057 0.000 3.074 333 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 333 V C -0.223 175.845 176.094 -0.044 0.000 1.117 333 V CA -0.823 61.427 62.300 -0.085 0.000 1.014 333 V CB 2.343 34.056 31.823 -0.183 0.000 1.057 333 V HN 0.816 nan 8.190 nan 0.000 0.438 334 S N 0.889 116.601 115.700 0.020 0.000 2.564 334 S HA 0.621 5.091 4.470 -0.000 0.000 0.274 334 S C -0.938 173.717 174.600 0.091 0.000 1.124 334 S CA -0.646 57.611 58.200 0.095 0.000 0.869 334 S CB 2.058 65.314 63.200 0.092 0.000 1.105 334 S HN 0.716 nan 8.310 nan 0.000 0.472 335 N N 1.376 120.134 118.700 0.095 0.000 2.664 335 N HA 0.278 5.018 4.740 -0.000 0.000 0.287 335 N C 0.008 175.529 175.510 0.017 0.000 1.869 335 N CA -0.484 52.588 53.050 0.036 0.000 0.832 335 N CB -0.005 38.471 38.487 -0.018 0.000 1.293 335 N HN 0.799 nan 8.380 nan 0.000 0.498 336 I N -2.981 117.613 120.570 0.041 0.000 3.941 336 I HA 0.514 4.684 4.170 -0.000 0.000 0.335 336 I C 0.956 177.104 176.117 0.052 0.000 1.402 336 I CA -0.225 61.097 61.300 0.038 0.000 1.112 336 I CB 0.642 38.666 38.000 0.040 0.000 1.043 336 I HN 0.066 nan 8.210 nan 0.000 0.395 337 A N 0.191 123.050 122.820 0.066 0.000 2.220 337 A HA 0.135 4.455 4.320 -0.000 0.000 0.211 337 A C 0.772 178.411 177.584 0.092 0.000 1.176 337 A CA -0.194 51.881 52.037 0.062 0.000 0.834 337 A CB -0.330 18.701 19.000 0.051 0.000 0.868 337 A HN 0.508 nan 8.150 nan 0.000 0.488 338 Y N 1.657 121.940 120.300 -0.029 0.000 2.805 338 Y HA 0.146 4.696 4.550 -0.000 0.000 0.337 338 Y C 0.578 176.458 175.900 -0.033 0.000 1.252 338 Y CA 0.601 58.680 58.100 -0.035 0.000 1.515 338 Y CB 0.451 38.880 38.460 -0.052 0.000 1.305 338 Y HN 0.132 nan 8.280 nan 0.000 0.600 339 K N 7.493 127.514 120.400 -0.631 0.000 3.054 339 K HA 0.198 4.518 4.320 -0.000 0.000 0.203 339 K C 0.031 176.210 176.600 -0.701 0.000 1.126 339 K CA 0.067 56.024 56.287 -0.549 0.000 1.023 339 K CB 0.423 32.779 32.500 -0.239 0.000 0.722 339 K HN 0.689 nan 8.250 nan 0.000 0.441 340 I N -0.988 118.722 120.570 -1.433 0.000 4.519 340 I HA -0.430 3.740 4.170 -0.000 0.000 0.056 340 I C 1.631 177.586 176.117 -0.270 0.000 0.610 340 I CA 2.838 63.696 61.300 -0.736 0.000 0.951 340 I CB -2.229 35.577 38.000 -0.323 0.000 0.858 340 I HN 0.427 nan 8.210 nan 0.000 0.164 341 T N -1.261 113.170 114.554 -0.206 0.000 3.044 341 T HA 0.157 4.507 4.350 -0.000 0.000 0.260 341 T C 0.907 175.584 174.700 -0.038 0.000 1.019 341 T CA 0.534 62.591 62.100 -0.072 0.000 0.921 341 T CB -0.295 68.537 68.868 -0.059 0.000 1.053 341 T HN 0.515 nan 8.240 nan 0.000 0.533 342 N N 1.647 120.311 118.700 -0.060 0.000 2.383 342 N HA 0.203 4.943 4.740 -0.000 0.000 0.192 342 N C 1.701 177.238 175.510 0.046 0.000 1.141 342 N CA 0.531 53.574 53.050 -0.012 0.000 0.851 342 N CB -0.635 37.834 38.487 -0.030 0.000 0.976 342 N HN 0.528 nan 8.380 nan 0.000 0.465 343 G N 0.351 109.212 108.800 0.101 0.000 2.205 343 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.269 343 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.269 343 G C 0.076 175.054 174.900 0.131 0.000 0.977 343 G CA 0.583 45.756 45.100 0.122 0.000 0.652 343 G HN 0.435 nan 8.290 nan 0.000 0.539 344 L N 1.425 122.742 121.223 0.156 0.000 2.416 344 L HA 0.250 4.590 4.340 -0.000 0.000 0.243 344 L C 1.750 178.716 176.870 0.159 0.000 1.373 344 L CA 0.091 55.007 54.840 0.127 0.000 1.227 344 L CB -0.364 41.752 42.059 0.096 0.000 1.428 344 L HN 0.554 nan 8.230 nan 0.000 0.425 345 C N -3.179 116.157 119.300 0.060 0.000 3.125 345 C HA 0.295 4.755 4.460 -0.000 0.000 0.284 345 C C 0.995 175.933 174.990 -0.086 0.000 1.386 345 C CA -0.547 58.407 59.018 -0.105 0.000 1.763 345 C CB -0.918 26.629 27.740 -0.323 0.000 2.377 345 C HN 0.475 nan 8.230 nan 0.000 0.620 346 T N 3.716 118.261 114.554 -0.015 0.000 2.837 346 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 346 T C -2.649 172.067 174.700 0.026 0.000 0.984 346 T CA -0.353 61.752 62.100 0.009 0.000 1.049 346 T CB 1.197 70.083 68.868 0.030 0.000 0.947 346 T HN 0.147 nan 8.240 nan 0.000 0.472 347 P HA 0.309 nan 4.420 nan 0.000 0.268 347 P C -0.911 176.428 177.300 0.065 0.000 1.205 347 P CA -0.329 62.811 63.100 0.067 0.000 0.771 347 P CB 0.612 32.373 31.700 0.101 0.000 0.858 348 V N 2.988 122.930 119.914 0.047 0.000 3.001 348 V HA 0.344 4.464 4.120 -0.000 0.000 0.314 348 V C -0.241 175.868 176.094 0.027 0.000 1.099 348 V CA -1.262 61.061 62.300 0.038 0.000 0.989 348 V CB 2.064 33.907 31.823 0.033 0.000 1.040 348 V HN 0.410 nan 8.190 nan 0.000 0.434 349 K N 3.168 123.581 120.400 0.022 0.000 2.484 349 K HA 0.108 4.428 4.320 -0.000 0.000 0.280 349 K C -0.977 175.631 176.600 0.012 0.000 1.013 349 K CA 0.415 56.710 56.287 0.012 0.000 1.029 349 K CB 0.249 32.755 32.500 0.010 0.000 0.902 349 K HN 0.719 nan 8.250 nan 0.000 0.481 350 D N 3.645 124.051 120.400 0.010 0.000 2.478 350 D HA 0.060 4.700 4.640 -0.000 0.000 0.240 350 D C 0.104 176.412 176.300 0.013 0.000 1.364 350 D CA -0.318 53.692 54.000 0.017 0.000 0.987 350 D CB 1.399 42.219 40.800 0.032 0.000 1.328 350 D HN 0.502 nan 8.370 nan 0.000 0.584 351 Q N 0.961 120.765 119.800 0.007 0.000 2.515 351 Q HA -0.036 4.304 4.340 -0.000 0.000 0.212 351 Q C 1.151 177.158 176.000 0.011 0.000 0.970 351 Q CA 0.454 56.260 55.803 0.005 0.000 0.941 351 Q CB 0.324 29.061 28.738 -0.002 0.000 0.998 351 Q HN 0.312 nan 8.270 nan 0.000 0.518 352 S N -0.898 114.812 115.700 0.016 0.000 2.524 352 S HA 0.307 4.777 4.470 -0.000 0.000 0.215 352 S C 0.477 175.103 174.600 0.044 0.000 0.986 352 S CA 0.016 58.229 58.200 0.021 0.000 0.911 352 S CB 0.279 63.486 63.200 0.012 0.000 0.805 352 S HN 0.307 nan 8.310 nan 0.000 0.501 353 A N 2.784 125.633 122.820 0.048 0.000 2.282 353 A HA 0.764 5.084 4.320 -0.000 0.000 0.319 353 A C -2.546 175.043 177.584 0.007 0.000 1.121 353 A CA -1.811 50.268 52.037 0.070 0.000 0.836 353 A CB 0.497 19.562 19.000 0.108 0.000 1.146 353 A HN 0.369 nan 8.150 nan 0.000 0.494 354 P HA 0.342 nan 4.420 nan 0.000 0.279 354 P C -0.629 176.477 177.300 -0.323 0.000 1.276 354 P CA -0.281 62.680 63.100 -0.232 0.000 0.801 354 P CB 0.856 32.286 31.700 -0.449 0.000 1.127 355 V N 1.118 120.862 119.914 -0.282 0.000 2.567 355 V HA 0.157 4.277 4.120 -0.000 0.000 0.289 355 V C -0.307 175.517 176.094 -0.451 0.000 1.049 355 V CA -0.075 62.091 62.300 -0.223 0.000 0.969 355 V CB -0.040 31.747 31.823 -0.061 0.000 0.995 355 V HN 0.374 nan 8.190 nan 0.000 0.471 356 Y N 4.592 124.800 120.300 -0.153 0.000 2.334 356 Y HA 0.600 5.150 4.550 -0.000 0.000 0.336 356 Y C 0.135 175.962 175.900 -0.120 0.000 0.960 356 Y CA -0.433 57.593 58.100 -0.123 0.000 1.164 356 Y CB 1.268 39.727 38.460 -0.002 0.000 1.155 356 Y HN 0.404 nan 8.280 nan 0.000 0.478 357 I N 3.301 123.827 120.570 -0.074 0.000 2.389 357 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 357 I C -0.389 175.779 176.117 0.085 0.000 0.999 357 I CA -0.508 60.770 61.300 -0.037 0.000 1.129 357 I CB 1.778 39.726 38.000 -0.088 0.000 1.288 357 I HN 0.521 nan 8.210 nan 0.000 0.444 358 T N 7.150 121.724 114.554 0.032 0.000 2.744 358 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 358 T C 0.181 174.967 174.700 0.144 0.000 0.957 358 T CA 0.036 62.173 62.100 0.062 0.000 1.002 358 T CB 1.082 69.948 68.868 -0.002 0.000 0.919 358 T HN 0.369 nan 8.240 nan 0.000 0.468 359 I N 3.052 123.741 120.570 0.198 0.000 3.241 359 I HA 0.384 4.554 4.170 -0.000 0.000 0.333 359 I C 1.050 177.287 176.117 0.200 0.000 1.534 359 I CA -0.267 61.195 61.300 0.271 0.000 0.979 359 I CB 0.167 38.344 38.000 0.296 0.000 1.497 359 I HN 0.720 nan 8.210 nan 0.000 0.530 360 G N 1.075 109.980 108.800 0.175 0.000 3.782 360 G HA2 0.130 4.090 3.960 -0.000 0.000 0.288 360 G HA3 0.130 4.090 3.960 -0.000 0.000 0.288 360 G C 0.232 175.311 174.900 0.297 0.000 1.300 360 G CA 0.113 45.342 45.100 0.214 0.000 1.261 360 G HN 0.517 nan 8.290 nan 0.000 0.591 361 D N -0.586 119.998 120.400 0.307 0.000 2.670 361 D HA 0.213 4.853 4.640 -0.000 0.000 0.255 361 D C 1.588 178.159 176.300 0.452 0.000 1.286 361 D CA -0.026 54.201 54.000 0.378 0.000 0.830 361 D CB 0.500 41.520 40.800 0.368 0.000 1.065 361 D HN 0.106 nan 8.370 nan 0.000 0.486 362 A N 0.424 123.444 122.820 0.334 0.000 2.125 362 A HA 0.335 4.655 4.320 -0.000 0.000 0.219 362 A C 1.930 179.615 177.584 0.169 0.000 1.156 362 A CA 1.501 53.708 52.037 0.283 0.000 0.671 362 A CB -0.299 18.879 19.000 0.297 0.000 0.794 362 A HN 0.634 nan 8.150 nan 0.000 0.459 363 G N -1.196 107.671 108.800 0.113 0.000 2.813 363 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.194 363 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.194 363 G C 0.421 175.133 174.900 -0.312 0.000 1.010 363 G CA 0.400 45.317 45.100 -0.305 0.000 0.771 363 G HN 1.267 nan 8.290 nan 0.000 0.485 364 N N -0.034 118.493 118.700 -0.288 0.000 1.073 364 N HA -0.399 4.340 4.740 -0.000 0.000 0.127 364 N C 1.031 176.188 175.510 -0.587 0.000 0.605 364 N CA 2.809 55.421 53.050 -0.730 0.000 0.860 364 N CB -1.305 36.587 38.487 -0.992 0.000 1.302 364 N HN 1.383 nan 8.380 nan 0.000 0.586 365 Y N -1.369 118.569 120.300 -0.604 0.000 2.645 365 Y HA 0.617 5.167 4.550 -0.000 0.000 0.307 365 Y C 1.455 177.256 175.900 -0.166 0.000 1.151 365 Y CA -0.724 57.178 58.100 -0.330 0.000 1.291 365 Y CB -0.216 38.090 38.460 -0.257 0.000 1.135 365 Y HN 1.077 nan 8.280 nan 0.000 0.523 366 G N -0.120 108.491 108.800 -0.315 0.000 2.131 366 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.223 366 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.223 366 G C -0.567 174.328 174.900 -0.009 0.000 0.990 366 G CA -0.001 45.005 45.100 -0.157 0.000 0.671 366 G HN 0.367 nan 8.290 nan 0.000 0.521 367 V N 1.527 121.321 119.914 -0.200 0.000 2.628 367 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 367 V C 0.226 176.336 176.094 0.027 0.000 1.045 367 V CA -1.107 61.129 62.300 -0.107 0.000 0.905 367 V CB 2.012 33.639 31.823 -0.327 0.000 0.997 367 V HN 0.216 nan 8.190 nan 0.000 0.436 368 I N 2.489 123.049 120.570 -0.018 0.000 2.493 368 I HA 0.449 4.619 4.170 -0.000 0.000 0.298 368 I C -0.531 175.594 176.117 0.012 0.000 0.998 368 I CA -0.454 60.771 61.300 -0.125 0.000 1.137 368 I CB 2.205 39.975 38.000 -0.384 0.000 1.310 368 I HN 0.600 nan 8.210 nan 0.000 0.445 369 D N 4.243 124.680 120.400 0.061 0.000 2.396 369 D HA 0.195 4.835 4.640 -0.000 0.000 0.225 369 D C 0.870 177.270 176.300 0.167 0.000 1.121 369 D CA 0.086 54.146 54.000 0.099 0.000 0.853 369 D CB 1.362 42.216 40.800 0.091 0.000 1.043 369 D HN 0.518 nan 8.370 nan 0.000 0.500 370 S N 1.734 117.506 115.700 0.119 0.000 2.505 370 S HA -0.040 4.430 4.470 -0.000 0.000 0.216 370 S C 0.843 175.484 174.600 0.069 0.000 1.018 370 S CA -0.435 57.835 58.200 0.116 0.000 0.911 370 S CB 0.143 63.368 63.200 0.041 0.000 0.818 370 S HN 0.234 nan 8.310 nan 0.000 0.497 371 N N 2.243 120.975 118.700 0.054 0.000 2.416 371 N HA 0.287 5.027 4.740 -0.000 0.000 0.265 371 N C -0.677 174.809 175.510 -0.039 0.000 1.195 371 N CA 0.236 53.280 53.050 -0.011 0.000 0.943 371 N CB -0.093 38.382 38.487 -0.021 0.000 1.115 371 N HN 0.417 nan 8.380 nan 0.000 0.481 372 M N 2.613 122.113 119.600 -0.168 0.000 2.644 372 M HA 0.450 4.930 4.480 -0.000 0.000 0.316 372 M C 0.007 176.138 176.300 -0.281 0.000 1.200 372 M CA -1.132 53.974 55.300 -0.324 0.000 0.944 372 M CB 1.600 33.887 32.600 -0.521 0.000 1.691 372 M HN 0.124 nan 8.290 nan 0.000 0.471 373 I N 2.220 122.586 120.570 -0.340 0.000 2.598 373 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 373 I C -0.089 175.869 176.117 -0.265 0.000 1.140 373 I CA 0.397 61.491 61.300 -0.343 0.000 1.420 373 I CB 0.134 37.854 38.000 -0.467 0.000 1.387 373 I HN 0.671 nan 8.210 nan 0.000 0.553 374 Q N 7.857 127.533 119.800 -0.207 0.000 2.312 374 Q HA 0.561 4.901 4.340 -0.000 0.000 0.263 374 Q C -2.038 173.881 176.000 -0.134 0.000 0.995 374 Q CA -1.244 54.460 55.803 -0.166 0.000 0.853 374 Q CB 1.525 30.181 28.738 -0.137 0.000 1.300 374 Q HN 0.469 nan 8.270 nan 0.000 0.448 375 P HA 0.133 nan 4.420 nan 0.000 0.279 375 P C -1.051 176.146 177.300 -0.171 0.000 1.276 375 P CA -0.689 62.330 63.100 -0.133 0.000 0.801 375 P CB 0.644 32.281 31.700 -0.104 0.000 1.127 376 Q N 1.398 121.084 119.800 -0.189 0.000 2.247 376 Q HA 0.088 4.428 4.340 -0.000 0.000 0.288 376 Q C -1.701 174.150 176.000 -0.248 0.000 1.079 376 Q CA -1.259 54.400 55.803 -0.240 0.000 0.932 376 Q CB 0.120 28.719 28.738 -0.231 0.000 1.133 376 Q HN 0.256 nan 8.270 nan 0.000 0.377 377 P HA -0.070 nan 4.420 nan 0.000 0.270 377 P C -0.212 176.870 177.300 -0.363 0.000 1.223 377 P CA 0.121 62.999 63.100 -0.369 0.000 0.785 377 P CB 0.780 32.111 31.700 -0.616 0.000 0.923 378 E N 1.005 121.093 120.200 -0.188 0.000 2.204 378 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 378 E C 1.631 178.194 176.600 -0.063 0.000 0.989 378 E CA 0.988 57.332 56.400 -0.093 0.000 0.824 378 E CB -0.506 29.189 29.700 -0.008 0.000 0.756 378 E HN 0.595 nan 8.360 nan 0.000 0.477 379 Y N -0.791 119.503 120.300 -0.010 0.000 2.457 379 Y HA 0.200 4.750 4.550 -0.000 0.000 0.292 379 Y C 1.104 176.979 175.900 -0.041 0.000 1.125 379 Y CA 0.359 58.438 58.100 -0.036 0.000 1.254 379 Y CB -0.474 37.976 38.460 -0.017 0.000 1.012 379 Y HN -0.127 nan 8.280 nan 0.000 0.555 380 S N 0.906 116.362 115.700 -0.405 0.000 2.422 380 S HA 0.564 5.034 4.470 -0.000 0.000 0.283 380 S C 1.109 175.634 174.600 -0.124 0.000 1.163 380 S CA -0.031 58.028 58.200 -0.235 0.000 1.054 380 S CB 0.675 63.637 63.200 -0.396 0.000 0.967 380 S HN 0.599 nan 8.310 nan 0.000 0.499 381 A N 5.089 127.893 122.820 -0.027 0.000 1.903 381 A HA 0.357 4.677 4.320 -0.000 0.000 0.213 381 A C 0.288 177.922 177.584 0.083 0.000 1.185 381 A CA 0.437 52.485 52.037 0.019 0.000 0.628 381 A CB -0.031 18.997 19.000 0.046 0.000 0.830 381 A HN 0.797 nan 8.150 nan 0.000 0.446 382 F N -0.139 119.756 119.950 -0.092 0.000 2.588 382 F HA 0.594 5.121 4.527 -0.000 0.000 0.314 382 F C -0.793 174.901 175.800 -0.177 0.000 1.134 382 F CA -1.128 56.825 58.000 -0.079 0.000 0.961 382 F CB 1.519 40.524 39.000 0.009 0.000 1.239 382 F HN 0.270 nan 8.300 nan 0.000 0.448 383 R N 3.758 124.131 120.500 -0.211 0.000 2.604 383 R HA 0.762 5.102 4.340 -0.000 0.000 0.281 383 R C -1.867 174.389 176.300 -0.074 0.000 1.020 383 R CA -0.978 55.070 56.100 -0.087 0.000 0.899 383 R CB 2.465 32.644 30.300 -0.203 0.000 1.205 383 R HN 0.656 nan 8.270 nan 0.000 0.450 384 E N 1.819 122.130 120.200 0.184 0.000 2.381 384 E HA 0.400 4.750 4.350 -0.000 0.000 0.286 384 E C -1.500 175.310 176.600 0.350 0.000 0.960 384 E CA -0.803 55.750 56.400 0.255 0.000 0.793 384 E CB 2.170 32.136 29.700 0.445 0.000 1.225 384 E HN 0.803 nan 8.360 nan 0.000 0.420 385 A N 2.829 125.815 122.820 0.276 0.000 3.056 385 A HA 0.488 4.808 4.320 -0.000 0.000 0.274 385 A C -0.671 176.980 177.584 0.112 0.000 1.661 385 A CA -0.055 52.106 52.037 0.207 0.000 1.363 385 A CB -0.117 18.978 19.000 0.159 0.000 1.139 385 A HN 0.300 nan 8.150 nan 0.000 0.598 386 S N -0.095 115.741 115.700 0.227 0.000 2.599 386 S HA 0.734 5.204 4.470 -0.000 0.000 0.287 386 S C -0.734 173.973 174.600 0.179 0.000 1.105 386 S CA -0.482 57.813 58.200 0.157 0.000 0.899 386 S CB 0.850 64.247 63.200 0.327 0.000 1.100 386 S HN 0.385 nan 8.310 nan 0.000 0.482 387 F N 1.594 121.668 119.950 0.206 0.000 2.389 387 F HA 0.698 5.225 4.527 -0.000 0.000 0.337 387 F C 1.272 177.144 175.800 0.120 0.000 1.112 387 F CA 0.472 58.569 58.000 0.162 0.000 1.192 387 F CB 0.915 39.955 39.000 0.066 0.000 1.185 387 F HN 0.815 nan 8.300 nan 0.000 0.552 388 G N 0.921 109.952 108.800 0.386 0.000 2.325 388 G HA2 0.481 4.441 3.960 -0.000 0.000 0.295 388 G HA3 0.481 4.441 3.960 -0.000 0.000 0.295 388 G C -2.074 173.012 174.900 0.309 0.000 1.274 388 G CA -0.700 44.507 45.100 0.178 0.000 0.857 388 G HN 0.984 nan 8.290 nan 0.000 0.499 389 H N -2.369 116.769 119.070 0.114 0.000 2.990 389 H HA 0.811 5.367 4.556 -0.000 0.000 0.336 389 H C 0.050 175.455 175.328 0.128 0.000 1.306 389 H CA -0.428 55.699 56.048 0.132 0.000 1.118 389 H CB 1.417 31.208 29.762 0.048 0.000 1.856 389 H HN 1.173 nan 8.280 nan 0.000 0.538 390 G N -0.125 108.708 108.800 0.055 0.000 2.597 390 G HA2 0.572 4.532 3.960 -0.000 0.000 0.317 390 G HA3 0.572 4.532 3.960 -0.000 0.000 0.317 390 G C -1.351 173.495 174.900 -0.089 0.000 1.230 390 G CA -1.150 43.890 45.100 -0.100 0.000 0.996 390 G HN 0.639 nan 8.290 nan 0.000 0.490 391 M N 0.324 119.733 119.600 -0.319 0.000 2.238 391 M HA 0.486 4.966 4.480 -0.000 0.000 0.278 391 M C -2.143 174.146 176.300 -0.018 0.000 1.040 391 M CA -0.651 54.596 55.300 -0.089 0.000 0.969 391 M CB 1.966 34.513 32.600 -0.088 0.000 1.694 391 M HN 0.352 nan 8.290 nan 0.000 0.472 392 F N 3.776 123.760 119.950 0.058 0.000 2.325 392 F HA 0.481 5.008 4.527 -0.000 0.000 0.369 392 F C -0.618 175.224 175.800 0.071 0.000 1.095 392 F CA -0.659 57.428 58.000 0.145 0.000 1.082 392 F CB 0.473 39.589 39.000 0.193 0.000 1.289 392 F HN 0.540 nan 8.300 nan 0.000 0.462 393 D N 6.615 126.829 120.400 -0.310 0.000 2.443 393 D HA 0.292 4.932 4.640 -0.000 0.000 0.221 393 D C -0.202 175.876 176.300 -0.371 0.000 1.097 393 D CA -0.161 53.690 54.000 -0.247 0.000 0.865 393 D CB 0.565 41.268 40.800 -0.161 0.000 1.034 393 D HN 0.407 nan 8.370 nan 0.000 0.511 394 I N 4.215 124.604 120.570 -0.301 0.000 2.529 394 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 394 I C 1.436 177.539 176.117 -0.022 0.000 1.082 394 I CA -0.267 60.853 61.300 -0.301 0.000 1.406 394 I CB 1.073 38.962 38.000 -0.186 0.000 1.405 394 I HN 0.312 nan 8.210 nan 0.000 0.548 395 K N 4.067 124.533 120.400 0.111 0.000 2.312 395 K HA 0.319 4.639 4.320 -0.000 0.000 0.206 395 K C 0.325 177.050 176.600 0.209 0.000 1.121 395 K CA 0.531 56.926 56.287 0.179 0.000 0.923 395 K CB 0.243 32.897 32.500 0.257 0.000 1.162 395 K HN 0.562 nan 8.250 nan 0.000 0.478 396 N N 0.098 118.999 118.700 0.334 0.000 3.157 396 N HA 0.151 4.891 4.740 -0.000 0.000 0.291 396 N C 0.679 176.462 175.510 0.455 0.000 1.515 396 N CA -0.303 52.919 53.050 0.285 0.000 0.807 396 N CB 1.745 40.343 38.487 0.185 0.000 1.672 396 N HN -0.058 nan 8.380 nan 0.000 0.592 397 R N -0.815 119.772 120.500 0.146 0.000 2.235 397 R HA -0.029 4.311 4.340 -0.000 0.000 0.213 397 R C 1.311 177.613 176.300 0.004 0.000 1.059 397 R CA 1.895 57.940 56.100 -0.091 0.000 0.997 397 R CB -0.493 29.437 30.300 -0.617 0.000 0.884 397 R HN 0.588 nan 8.270 nan 0.000 0.462 398 T N -2.779 111.907 114.554 0.220 0.000 3.042 398 T HA 0.116 4.466 4.350 -0.000 0.000 0.245 398 T C 0.709 175.775 174.700 0.610 0.000 1.029 398 T CA -0.051 62.215 62.100 0.276 0.000 1.120 398 T CB -0.142 68.664 68.868 -0.103 0.000 0.917 398 T HN 0.241 nan 8.240 nan 0.000 0.467 399 H N 1.008 120.481 119.070 0.672 0.000 2.573 399 H HA 0.755 5.311 4.556 -0.000 0.000 0.351 399 H C -0.932 174.788 175.328 0.653 0.000 1.163 399 H CA -0.790 55.725 56.048 0.779 0.000 1.205 399 H CB 2.044 32.081 29.762 0.459 0.000 1.605 399 H HN 0.500 nan 8.280 nan 0.000 0.525 400 A N 2.344 125.506 122.820 0.570 0.000 2.513 400 A HA 0.203 4.523 4.320 -0.000 0.000 0.296 400 A C -1.657 175.887 177.584 -0.067 0.000 1.052 400 A CA -0.653 51.258 52.037 -0.209 0.000 0.714 400 A CB 1.509 19.644 19.000 -1.441 0.000 1.279 400 A HN 0.808 nan 8.150 nan 0.000 0.397 401 H N 2.683 121.469 119.070 -0.473 0.000 2.476 401 H HA 0.616 5.172 4.556 -0.000 0.000 0.328 401 H C -1.853 173.230 175.328 -0.409 0.000 1.073 401 H CA -0.391 55.228 56.048 -0.716 0.000 1.229 401 H CB 1.063 30.015 29.762 -1.350 0.000 1.432 401 H HN 0.580 nan 8.280 nan 0.000 0.477 402 F N 4.002 123.565 119.950 -0.645 0.000 2.422 402 F HA 0.410 4.937 4.527 -0.000 0.000 0.333 402 F C -0.689 174.923 175.800 -0.314 0.000 1.095 402 F CA -0.287 57.573 58.000 -0.234 0.000 1.038 402 F CB 1.281 40.392 39.000 0.184 0.000 1.156 402 F HN 0.512 nan 8.300 nan 0.000 0.483 403 S N 4.017 119.076 115.700 -1.068 0.000 2.564 403 S HA 0.550 5.020 4.470 -0.000 0.000 0.274 403 S C -1.930 172.172 174.600 -0.830 0.000 1.124 403 S CA -0.750 57.047 58.200 -0.672 0.000 0.869 403 S CB 1.535 64.572 63.200 -0.272 0.000 1.105 403 S HN 0.824 nan 8.310 nan 0.000 0.472 404 W N 2.705 123.600 121.300 -0.675 0.000 2.619 404 W HA 0.661 5.321 4.660 -0.000 0.000 0.327 404 W C -1.224 175.009 176.519 -0.476 0.000 1.027 404 W CA -0.806 56.137 57.345 -0.669 0.000 1.233 404 W CB 1.303 30.247 29.460 -0.861 0.000 1.370 404 W HN 0.873 nan 8.180 nan 0.000 0.453 405 N N 4.238 122.375 118.700 -0.939 0.000 2.400 405 N HA 0.476 5.216 4.740 -0.000 0.000 0.288 405 N C -0.651 174.311 175.510 -0.914 0.000 1.024 405 N CA -0.470 52.121 53.050 -0.766 0.000 0.894 405 N CB 1.076 39.288 38.487 -0.458 0.000 1.173 405 N HN 0.433 nan 8.380 nan 0.000 0.487 406 R N 2.232 122.278 120.500 -0.756 0.000 2.457 406 R HA 0.248 4.588 4.340 -0.000 0.000 0.284 406 R C 0.760 176.953 176.300 -0.179 0.000 1.024 406 R CA -0.512 55.245 56.100 -0.571 0.000 1.025 406 R CB 0.751 30.747 30.300 -0.506 0.000 1.063 406 R HN 0.720 nan 8.270 nan 0.000 0.493 407 N N 1.248 119.862 118.700 -0.143 0.000 2.289 407 N HA -0.193 4.547 4.740 -0.000 0.000 0.184 407 N C 1.379 176.901 175.510 0.020 0.000 1.016 407 N CA 0.832 53.743 53.050 -0.232 0.000 0.872 407 N CB 0.225 38.639 38.487 -0.120 0.000 0.973 407 N HN 0.582 nan 8.380 nan 0.000 0.433 408 Q N 0.211 120.038 119.800 0.044 0.000 2.389 408 Q HA -0.009 4.331 4.340 -0.000 0.000 0.204 408 Q C -0.545 175.496 176.000 0.068 0.000 0.944 408 Q CA 0.892 56.736 55.803 0.069 0.000 0.908 408 Q CB 0.159 28.929 28.738 0.053 0.000 1.002 408 Q HN 0.157 nan 8.270 nan 0.000 0.493 409 D N 2.125 122.556 120.400 0.052 0.000 2.622 409 D HA 0.333 4.973 4.640 -0.000 0.000 0.262 409 D C 0.084 176.411 176.300 0.045 0.000 1.189 409 D CA -0.060 53.950 54.000 0.015 0.000 0.985 409 D CB 0.440 41.202 40.800 -0.063 0.000 0.994 409 D HN 0.278 nan 8.370 nan 0.000 0.513 410 G N 0.275 109.106 108.800 0.052 0.000 2.750 410 G HA2 0.363 4.323 3.960 -0.000 0.000 0.250 410 G HA3 0.363 4.323 3.960 -0.000 0.000 0.250 410 G C 0.699 175.478 174.900 -0.203 0.000 1.230 410 G CA 0.100 45.094 45.100 -0.175 0.000 0.883 410 G HN 0.322 nan 8.290 nan 0.000 0.573 411 V N -0.770 118.962 119.914 -0.304 0.000 0.690 411 V HA -0.199 3.921 4.120 -0.000 0.000 0.092 411 V C 1.726 177.732 176.094 -0.146 0.000 0.777 411 V CA 1.397 63.585 62.300 -0.187 0.000 3.098 411 V CB -1.765 29.986 31.823 -0.119 0.000 0.187 411 V HN 2.127 nan 8.190 nan 0.000 0.081 412 A N -0.240 122.515 122.820 -0.108 0.000 2.684 412 A HA 0.632 4.952 4.320 -0.000 0.000 0.288 412 A C -0.130 177.398 177.584 -0.093 0.000 1.337 412 A CA 0.354 52.333 52.037 -0.096 0.000 0.946 412 A CB -0.050 18.897 19.000 -0.088 0.000 1.093 412 A HN 1.207 nan 8.150 nan 0.000 0.543 413 V N 1.628 121.484 119.914 -0.097 0.000 2.439 413 V HA 0.062 4.182 4.120 -0.000 0.000 0.271 413 V C 0.138 176.154 176.094 -0.130 0.000 1.040 413 V CA 0.087 62.332 62.300 -0.090 0.000 1.002 413 V CB 0.436 32.213 31.823 -0.077 0.000 1.000 413 V HN 0.584 nan 8.190 nan 0.000 0.477 414 E N 4.139 124.276 120.200 -0.105 0.000 1.998 414 E HA 0.364 4.714 4.350 -0.000 0.000 0.257 414 E C 1.140 177.691 176.600 -0.081 0.000 1.038 414 E CA -0.087 56.237 56.400 -0.126 0.000 0.869 414 E CB 1.158 30.812 29.700 -0.076 0.000 1.135 414 E HN 0.815 nan 8.360 nan 0.000 0.430 415 A N 3.144 125.883 122.820 -0.135 0.000 1.986 415 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 415 A C 0.891 178.547 177.584 0.119 0.000 1.171 415 A CA 1.427 53.468 52.037 0.006 0.000 0.640 415 A CB 0.025 18.965 19.000 -0.101 0.000 0.811 415 A HN 0.503 nan 8.150 nan 0.000 0.451 416 D N -1.931 118.490 120.400 0.036 0.000 2.879 416 D HA 0.549 5.189 4.640 -0.000 0.000 0.236 416 D C -1.323 174.947 176.300 -0.049 0.000 1.171 416 D CA 0.057 53.999 54.000 -0.095 0.000 0.868 416 D CB 1.708 42.291 40.800 -0.361 0.000 1.598 416 D HN 0.004 nan 8.370 nan 0.000 0.497 417 S N 2.474 118.157 115.700 -0.028 0.000 2.649 417 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 417 S C -1.916 172.621 174.600 -0.105 0.000 1.176 417 S CA -0.492 57.661 58.200 -0.078 0.000 0.988 417 S CB 0.689 63.928 63.200 0.065 0.000 1.071 417 S HN 0.262 nan 8.310 nan 0.000 0.478 418 V N 4.304 124.048 119.914 -0.282 0.000 2.851 418 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 418 V C -1.105 174.800 176.094 -0.314 0.000 1.129 418 V CA -0.852 61.341 62.300 -0.179 0.000 0.932 418 V CB 1.852 33.647 31.823 -0.048 0.000 1.024 418 V HN 0.937 nan 8.190 nan 0.000 0.426 419 W N 2.624 123.842 121.300 -0.136 0.000 2.261 419 W HA 0.638 5.298 4.660 -0.000 0.000 0.323 419 W C -0.424 175.888 176.519 -0.345 0.000 1.243 419 W CA -0.037 57.230 57.345 -0.130 0.000 1.210 419 W CB 0.842 30.234 29.460 -0.114 0.000 1.149 419 W HN 0.380 nan 8.180 nan 0.000 0.562 420 F N 3.213 123.186 119.950 0.038 0.000 2.444 420 F HA 0.399 4.926 4.527 -0.000 0.000 0.342 420 F C -0.558 175.414 175.800 0.288 0.000 1.121 420 F CA -0.867 57.189 58.000 0.093 0.000 0.997 420 F CB 0.551 39.714 39.000 0.272 0.000 1.130 420 F HN -0.043 nan 8.300 nan 0.000 0.454 421 F N 2.856 123.095 119.950 0.482 0.000 2.411 421 F HA 0.230 4.757 4.527 -0.000 0.000 0.352 421 F C 0.636 176.669 175.800 0.388 0.000 1.123 421 F CA -1.635 56.598 58.000 0.387 0.000 1.044 421 F CB 0.568 39.667 39.000 0.166 0.000 1.135 421 F HN 0.388 nan 8.300 nan 0.000 0.461 422 N N 3.501 122.477 118.700 0.460 0.000 2.365 422 N HA -0.098 4.642 4.740 -0.000 0.000 0.265 422 N C 1.187 176.777 175.510 0.134 0.000 1.288 422 N CA -0.008 53.021 53.050 -0.035 0.000 0.869 422 N CB 0.603 38.849 38.487 -0.402 0.000 1.071 422 N HN 0.484 nan 8.380 nan 0.000 0.480 423 R N 2.181 122.751 120.500 0.117 0.000 2.249 423 R HA -0.167 4.173 4.340 -0.000 0.000 0.230 423 R C 1.192 177.521 176.300 0.049 0.000 1.121 423 R CA 1.115 57.271 56.100 0.094 0.000 0.997 423 R CB -0.723 29.628 30.300 0.085 0.000 0.867 423 R HN 0.725 nan 8.270 nan 0.000 0.465 424 H N -2.083 116.956 119.070 -0.052 0.000 2.439 424 H HA 0.011 4.567 4.556 -0.000 0.000 0.299 424 H C 0.998 176.160 175.328 -0.276 0.000 1.033 424 H CA 0.953 56.892 56.048 -0.183 0.000 1.348 424 H CB 0.140 29.767 29.762 -0.225 0.000 1.449 424 H HN 0.064 nan 8.280 nan 0.000 0.544 425 W N -1.398 119.921 121.300 0.032 0.000 3.013 425 W HA 0.242 4.902 4.660 -0.000 0.000 0.280 425 W C -0.338 176.273 176.519 0.153 0.000 1.249 425 W CA -0.133 57.235 57.345 0.039 0.000 1.577 425 W CB 0.671 30.154 29.460 0.038 0.000 1.057 425 W HN 0.073 nan 8.180 nan 0.000 0.613 426 Y N 1.735 122.111 120.300 0.126 0.000 2.640 426 Y HA 0.274 4.824 4.550 -0.000 0.000 0.295 426 Y C -2.404 173.524 175.900 0.046 0.000 1.023 426 Y CA -3.283 54.847 58.100 0.051 0.000 1.163 426 Y CB 0.502 38.986 38.460 0.040 0.000 1.145 426 Y HN -0.241 nan 8.280 nan 0.000 0.609 427 P HA 0.027 nan 4.420 nan 0.000 0.235 427 P C 0.050 177.295 177.300 -0.092 0.000 1.720 427 P CA 0.671 63.762 63.100 -0.015 0.000 1.003 427 P CB 0.268 31.941 31.700 -0.044 0.000 1.968 428 V N 0.433 120.268 119.914 -0.131 0.000 2.612 428 V HA 0.401 4.521 4.120 -0.000 0.000 0.301 428 V C 0.017 176.169 176.094 0.096 0.000 1.046 428 V CA -0.817 61.383 62.300 -0.166 0.000 0.946 428 V CB 1.528 33.015 31.823 -0.560 0.000 1.003 428 V HN -0.008 nan 8.190 nan 0.000 0.459 429 D N 3.838 124.271 120.400 0.054 0.000 2.356 429 D HA 0.059 4.699 4.640 -0.000 0.000 0.272 429 D C 0.347 176.746 176.300 0.165 0.000 1.337 429 D CA 0.289 54.339 54.000 0.082 0.000 0.970 429 D CB 0.722 41.544 40.800 0.036 0.000 1.092 429 D HN 0.862 nan 8.370 nan 0.000 0.516 430 D N 0.393 120.870 120.400 0.128 0.000 2.368 430 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 430 D C 0.455 176.701 176.300 -0.089 0.000 1.112 430 D CA -0.449 53.545 54.000 -0.009 0.000 0.834 430 D CB -0.291 40.288 40.800 -0.368 0.000 0.953 430 D HN 0.158 nan 8.370 nan 0.000 0.505 431 S N -0.150 115.527 115.700 -0.040 0.000 2.589 431 S HA 0.394 4.864 4.470 -0.000 0.000 0.265 431 S C 0.681 175.277 174.600 -0.006 0.000 1.342 431 S CA -0.332 57.841 58.200 -0.046 0.000 1.005 431 S CB 0.808 63.994 63.200 -0.023 0.000 0.909 431 S HN 0.389 nan 8.310 nan 0.000 0.555 432 T N 0.000 114.556 114.554 0.004 0.000 3.816 432 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 432 T CA 0.000 62.125 62.100 0.041 0.000 1.349 432 T CB 0.000 68.908 68.868 0.066 0.000 0.612 432 T HN 0.000 nan 8.240 nan 0.000 0.658