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 3pgt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPPYTVVYFP VRGRCAALRM LLADQGQSWK EEVVTVETWQ EGSLKASCLY DATA SEQUENCE GQLPKFQDGD LTLYQSNTIL RHLGRTLGLY GKDQQEAALV DMVNDGVEDL DATA SEQUENCE RCKYISLIYT NYEAGKDDYV KALPGQLKPF ETLLSQNQGG KTFIVGDQIS DATA SEQUENCE FADYNLLDLL LIHEVLAPGC LDAFPLLSAY VGRLSARPKL KAFLASPEYV DATA SEQUENCE NLPINGNGKQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.276 176.300 -0.039 0.000 1.140 0 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 0 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 1 P HA 0.343 nan 4.420 nan 0.000 0.272 1 P C -2.436 174.812 177.300 -0.087 0.000 1.223 1 P CA -0.705 62.377 63.100 -0.030 0.000 0.784 1 P CB -0.041 31.684 31.700 0.041 0.000 0.923 2 P HA -0.040 nan 4.420 nan 0.000 0.229 2 P C -0.282 176.810 177.300 -0.347 0.000 1.160 2 P CA 1.096 64.006 63.100 -0.318 0.000 0.777 2 P CB 0.087 31.484 31.700 -0.505 0.000 0.814 3 Y N -0.500 119.761 120.300 -0.066 0.000 2.409 3 Y HA 0.552 5.140 4.550 0.064 0.000 0.339 3 Y C 0.608 176.391 175.900 -0.195 0.000 1.033 3 Y CA -0.672 57.300 58.100 -0.213 0.000 1.094 3 Y CB 1.492 39.919 38.460 -0.055 0.000 1.210 3 Y HN -0.360 nan 8.280 nan 0.000 0.456 4 T N 2.243 116.627 114.554 -0.283 0.000 2.991 4 T HA 0.423 4.816 4.350 0.072 0.000 0.303 4 T C -1.232 173.336 174.700 -0.221 0.000 1.015 4 T CA -0.644 61.374 62.100 -0.137 0.000 1.007 4 T CB 1.237 70.038 68.868 -0.113 0.000 1.034 4 T HN 0.274 nan 8.240 nan 0.000 0.446 5 V N 3.818 123.777 119.914 0.076 0.000 2.370 5 V HA 0.432 4.596 4.120 0.072 0.000 0.279 5 V C -0.151 176.019 176.094 0.127 0.000 1.029 5 V CA -0.590 61.801 62.300 0.153 0.000 0.870 5 V CB 1.517 33.472 31.823 0.220 0.000 0.984 5 V HN 0.725 nan 8.190 nan 0.000 0.451 6 V N 6.759 126.722 119.914 0.082 0.000 2.293 6 V HA 0.524 4.687 4.120 0.072 0.000 0.275 6 V C -0.783 175.363 176.094 0.086 0.000 1.021 6 V CA -0.425 61.913 62.300 0.065 0.000 0.815 6 V CB 0.818 32.658 31.823 0.028 0.000 1.025 6 V HN 0.761 nan 8.190 nan 0.000 0.448 7 Y N 4.268 124.491 120.300 -0.129 0.000 2.705 7 Y HA 0.664 5.259 4.550 0.075 0.000 0.332 7 Y C -0.647 175.095 175.900 -0.263 0.000 1.221 7 Y CA -2.166 55.773 58.100 -0.269 0.000 1.059 7 Y CB 1.649 40.054 38.460 -0.092 0.000 1.298 7 Y HN 0.446 nan 8.280 nan 0.000 0.459 8 F N 3.800 123.404 119.950 -0.578 0.000 2.444 8 F HA 0.329 4.901 4.527 0.076 0.000 0.331 8 F C -1.701 173.885 175.800 -0.356 0.000 1.167 8 F CA -2.198 55.498 58.000 -0.507 0.000 1.262 8 F CB -0.083 38.521 39.000 -0.659 0.000 1.196 8 F HN 0.161 nan 8.300 nan 0.000 0.583 9 P HA 0.159 nan 4.420 nan 0.000 0.237 9 P C -0.905 176.400 177.300 0.008 0.000 1.788 9 P CA 0.258 63.374 63.100 0.028 0.000 1.061 9 P CB -0.053 31.666 31.700 0.032 0.000 1.967 10 V N -0.375 119.551 119.914 0.020 0.000 3.202 10 V HA 0.469 4.632 4.120 0.072 0.000 0.306 10 V C 1.265 177.472 176.094 0.188 0.000 1.283 10 V CA -1.162 61.172 62.300 0.057 0.000 1.065 10 V CB 2.272 34.119 31.823 0.039 0.000 1.079 10 V HN -0.008 nan 8.190 nan 0.000 0.448 11 R N 0.822 121.402 120.500 0.134 0.000 2.056 11 R HA 0.260 4.643 4.340 0.072 0.000 0.227 11 R C 1.826 178.298 176.300 0.288 0.000 1.149 11 R CA 1.439 57.636 56.100 0.161 0.000 0.937 11 R CB -0.898 29.399 30.300 -0.005 0.000 0.835 11 R HN 1.402 nan 8.270 nan 0.000 0.430 12 G N 1.234 110.195 108.800 0.268 0.000 2.698 12 G HA2 -0.424 3.579 3.960 0.072 0.000 0.346 12 G HA3 -0.424 3.579 3.960 0.072 0.000 0.346 12 G C 0.713 175.742 174.900 0.215 0.000 1.287 12 G CA 1.126 46.417 45.100 0.317 0.000 0.990 12 G HN 0.402 nan 8.290 nan 0.000 0.545 13 R N -0.822 119.782 120.500 0.172 0.000 2.310 13 R HA 0.297 4.680 4.340 0.072 0.000 0.202 13 R C 1.892 178.061 176.300 -0.217 0.000 0.933 13 R CA 0.563 56.649 56.100 -0.022 0.000 1.054 13 R CB -0.245 30.048 30.300 -0.012 0.000 0.985 13 R HN 0.407 nan 8.270 nan 0.000 0.489 14 C N -1.085 118.054 119.300 -0.269 0.000 3.065 14 C HA 0.305 4.808 4.460 0.072 0.000 0.285 14 C C 2.446 177.409 174.990 -0.045 0.000 1.257 14 C CA -0.043 58.815 59.018 -0.267 0.000 1.691 14 C CB 0.140 27.646 27.740 -0.389 0.000 2.089 14 C HN 0.564 nan 8.230 nan 0.000 0.630 15 A N 1.569 124.435 122.820 0.077 0.000 1.859 15 A HA -0.122 4.241 4.320 0.072 0.000 0.217 15 A C 2.368 180.037 177.584 0.143 0.000 1.198 15 A CA 2.507 54.665 52.037 0.201 0.000 0.629 15 A CB -1.100 18.031 19.000 0.219 0.000 0.830 15 A HN 0.569 nan 8.150 nan 0.000 0.446 16 A N -0.036 122.817 122.820 0.055 0.000 1.877 16 A HA -0.016 4.348 4.320 0.072 0.000 0.216 16 A C 2.152 179.664 177.584 -0.120 0.000 1.186 16 A CA 1.889 53.937 52.037 0.020 0.000 0.620 16 A CB -0.877 18.138 19.000 0.026 0.000 0.822 16 A HN 1.129 nan 8.150 nan 0.000 0.443 17 L N -2.171 118.924 121.223 -0.213 0.000 2.217 17 L HA 0.067 4.450 4.340 0.072 0.000 0.211 17 L C 2.118 178.668 176.870 -0.532 0.000 1.107 17 L CA 1.763 56.365 54.840 -0.396 0.000 0.783 17 L CB -0.585 41.198 42.059 -0.460 0.000 0.919 17 L HN 0.159 nan 8.230 nan 0.000 0.442 18 R N -0.234 120.027 120.500 -0.400 0.000 2.115 18 R HA 0.042 4.425 4.340 0.072 0.000 0.230 18 R C 2.229 178.128 176.300 -0.668 0.000 1.111 18 R CA 1.817 57.583 56.100 -0.557 0.000 0.976 18 R CB -0.434 29.883 30.300 0.028 0.000 0.870 18 R HN 0.421 nan 8.270 nan 0.000 0.445 19 M N 0.280 119.670 119.600 -0.349 0.000 2.175 19 M HA -0.131 4.393 4.480 0.072 0.000 0.264 19 M C 2.252 178.207 176.300 -0.575 0.000 1.063 19 M CA 1.296 56.415 55.300 -0.302 0.000 1.119 19 M CB -0.227 32.395 32.600 0.037 0.000 1.377 19 M HN 0.204 nan 8.290 nan 0.000 0.415 20 L N 0.771 121.468 121.223 -0.877 0.000 1.956 20 L HA -0.273 4.110 4.340 0.072 0.000 0.216 20 L C 2.253 178.633 176.870 -0.816 0.000 1.073 20 L CA 1.723 55.740 54.840 -1.371 0.000 0.762 20 L CB -0.318 41.140 42.059 -1.001 0.000 0.889 20 L HN 0.251 nan 8.230 nan 0.000 0.433 21 L N -0.538 120.242 121.223 -0.739 0.000 2.042 21 L HA -0.225 4.158 4.340 0.072 0.000 0.210 21 L C 2.779 179.472 176.870 -0.295 0.000 1.076 21 L CA 1.196 55.691 54.840 -0.575 0.000 0.749 21 L CB -0.833 40.662 42.059 -0.940 0.000 0.893 21 L HN 0.428 nan 8.230 nan 0.000 0.432 22 A N -0.056 122.535 122.820 -0.382 0.000 1.858 22 A HA -0.295 4.068 4.320 0.072 0.000 0.216 22 A C 2.000 179.521 177.584 -0.104 0.000 1.190 22 A CA 2.111 54.030 52.037 -0.195 0.000 0.617 22 A CB -0.789 17.823 19.000 -0.646 0.000 0.827 22 A HN 0.402 nan 8.150 nan 0.000 0.443 23 D N -1.196 119.121 120.400 -0.139 0.000 2.221 23 D HA -0.130 4.553 4.640 0.072 0.000 0.204 23 D C 1.813 178.106 176.300 -0.012 0.000 0.982 23 D CA 1.101 55.092 54.000 -0.014 0.000 0.857 23 D CB 0.030 40.898 40.800 0.113 0.000 0.934 23 D HN 0.327 nan 8.370 nan 0.000 0.475 24 Q N -1.042 118.711 119.800 -0.079 0.000 2.319 24 Q HA 0.222 4.605 4.340 0.072 0.000 0.202 24 Q C 1.311 177.311 176.000 0.000 0.000 0.896 24 Q CA 0.699 56.475 55.803 -0.044 0.000 0.942 24 Q CB 0.748 29.428 28.738 -0.097 0.000 1.083 24 Q HN 0.356 nan 8.270 nan 0.000 0.510 25 G N 1.443 110.253 108.800 0.017 0.000 2.160 25 G HA2 -0.225 3.778 3.960 0.072 0.000 0.251 25 G HA3 -0.225 3.778 3.960 0.072 0.000 0.251 25 G C 0.101 175.056 174.900 0.092 0.000 1.008 25 G CA 0.075 45.208 45.100 0.054 0.000 0.724 25 G HN 0.176 nan 8.290 nan 0.000 0.514 26 Q N 0.317 120.193 119.800 0.126 0.000 2.312 26 Q HA 0.590 4.974 4.340 0.072 0.000 0.236 26 Q C 0.727 176.927 176.000 0.333 0.000 0.965 26 Q CA 0.432 56.368 55.803 0.222 0.000 0.894 26 Q CB 1.547 30.433 28.738 0.246 0.000 1.225 26 Q HN 0.844 nan 8.270 nan 0.000 0.478 27 S N 0.156 116.051 115.700 0.324 0.000 2.549 27 S HA 0.803 5.316 4.470 0.072 0.000 0.297 27 S C -1.049 173.826 174.600 0.458 0.000 1.115 27 S CA -0.756 57.605 58.200 0.269 0.000 1.059 27 S CB 1.042 64.298 63.200 0.093 0.000 1.046 27 S HN 0.636 nan 8.310 nan 0.000 0.506 28 W N 1.003 122.353 121.300 0.082 0.000 3.213 28 W HA 0.640 5.343 4.660 0.070 0.000 0.318 28 W C -1.453 175.096 176.519 0.049 0.000 1.248 28 W CA -0.968 56.433 57.345 0.093 0.000 1.187 28 W CB 1.041 30.568 29.460 0.112 0.000 1.403 28 W HN 0.769 nan 8.180 nan 0.000 0.556 29 K N 2.202 122.710 120.400 0.179 0.000 2.205 29 K HA 0.192 4.555 4.320 0.072 0.000 0.279 29 K C -0.463 176.247 176.600 0.183 0.000 1.027 29 K CA -0.274 56.051 56.287 0.064 0.000 0.932 29 K CB 0.989 33.514 32.500 0.041 0.000 1.032 29 K HN 0.524 nan 8.250 nan 0.000 0.466 30 E N 3.272 123.533 120.200 0.102 0.000 2.146 30 E HA 0.101 4.494 4.350 0.072 0.000 0.282 30 E C -1.069 175.603 176.600 0.119 0.000 0.989 30 E CA -0.296 56.218 56.400 0.190 0.000 0.799 30 E CB 1.656 31.466 29.700 0.184 0.000 1.088 30 E HN 0.530 nan 8.360 nan 0.000 0.397 31 E N 1.838 122.111 120.200 0.121 0.000 2.109 31 E HA 0.238 4.631 4.350 0.072 0.000 0.278 31 E C -0.833 175.820 176.600 0.088 0.000 0.954 31 E CA -0.539 55.910 56.400 0.082 0.000 0.779 31 E CB 1.447 31.183 29.700 0.061 0.000 1.093 31 E HN 0.255 nan 8.360 nan 0.000 0.401 32 V N 3.493 123.454 119.914 0.079 0.000 2.532 32 V HA 0.586 4.749 4.120 0.072 0.000 0.295 32 V C -0.829 175.309 176.094 0.074 0.000 1.041 32 V CA -0.483 61.862 62.300 0.077 0.000 0.926 32 V CB 1.695 33.566 31.823 0.081 0.000 0.992 32 V HN 0.372 nan 8.190 nan 0.000 0.457 33 V N 6.095 126.052 119.914 0.071 0.000 2.384 33 V HA 0.513 4.677 4.120 0.072 0.000 0.287 33 V C 0.689 176.919 176.094 0.227 0.000 1.020 33 V CA 0.171 62.554 62.300 0.137 0.000 0.850 33 V CB 1.536 33.399 31.823 0.067 0.000 0.987 33 V HN 1.177 nan 8.190 nan 0.000 0.436 34 T N 1.461 116.134 114.554 0.198 0.000 2.847 34 T HA 0.327 4.720 4.350 0.072 0.000 0.279 34 T C 1.281 176.103 174.700 0.204 0.000 0.984 34 T CA 0.237 62.434 62.100 0.162 0.000 0.988 34 T CB 1.727 70.659 68.868 0.106 0.000 1.040 34 T HN 0.394 nan 8.240 nan 0.000 0.528 35 V N 0.934 120.914 119.914 0.110 0.000 2.343 35 V HA -0.136 4.027 4.120 0.072 0.000 0.247 35 V C 2.389 178.578 176.094 0.159 0.000 1.051 35 V CA 2.362 64.727 62.300 0.108 0.000 1.036 35 V CB -1.149 30.686 31.823 0.021 0.000 0.654 35 V HN 0.941 nan 8.190 nan 0.000 0.451 36 E N 0.524 120.790 120.200 0.110 0.000 2.085 36 E HA -0.175 4.218 4.350 0.072 0.000 0.194 36 E C 2.289 178.958 176.600 0.114 0.000 0.994 36 E CA 2.245 58.699 56.400 0.090 0.000 0.801 36 E CB -0.852 28.886 29.700 0.063 0.000 0.743 36 E HN 0.697 nan 8.360 nan 0.000 0.453 37 T N -0.014 114.634 114.554 0.157 0.000 2.821 37 T HA -0.142 4.251 4.350 0.072 0.000 0.267 37 T C 1.313 176.158 174.700 0.241 0.000 1.046 37 T CA 0.909 63.114 62.100 0.174 0.000 1.139 37 T CB -0.343 68.641 68.868 0.193 0.000 0.871 37 T HN 0.383 nan 8.240 nan 0.000 0.454 38 W N 1.574 122.946 121.300 0.121 0.000 2.379 38 W HA -0.143 4.558 4.660 0.069 0.000 0.307 38 W C 2.147 178.714 176.519 0.080 0.000 1.200 38 W CA 1.023 58.458 57.345 0.151 0.000 1.297 38 W CB -0.170 29.434 29.460 0.239 0.000 1.140 38 W HN 0.239 nan 8.180 nan 0.000 0.507 39 Q N 0.518 120.404 119.800 0.144 0.000 2.297 39 Q HA -0.236 4.147 4.340 0.072 0.000 0.208 39 Q C 2.120 178.094 176.000 -0.043 0.000 0.981 39 Q CA 1.659 57.475 55.803 0.020 0.000 0.876 39 Q CB -0.489 28.282 28.738 0.056 0.000 0.921 39 Q HN 0.235 nan 8.270 nan 0.000 0.446 40 E N -1.133 119.052 120.200 -0.025 0.000 2.347 40 E HA -0.126 4.267 4.350 0.072 0.000 0.196 40 E C 1.035 177.575 176.600 -0.101 0.000 1.008 40 E CA 0.995 57.370 56.400 -0.042 0.000 0.852 40 E CB -0.004 29.690 29.700 -0.009 0.000 0.783 40 E HN 0.465 nan 8.360 nan 0.000 0.505 41 G N 0.703 109.385 108.800 -0.196 0.000 2.234 41 G HA2 -0.415 3.588 3.960 0.072 0.000 0.260 41 G HA3 -0.415 3.588 3.960 0.072 0.000 0.260 41 G C 1.173 175.932 174.900 -0.236 0.000 0.987 41 G CA 1.308 46.239 45.100 -0.281 0.000 0.625 41 G HN 0.483 nan 8.290 nan 0.000 0.532 42 S N -0.222 115.393 115.700 -0.142 0.000 2.371 42 S HA 0.107 4.620 4.470 0.072 0.000 0.224 42 S C 2.277 176.819 174.600 -0.096 0.000 1.029 42 S CA 1.514 59.656 58.200 -0.097 0.000 0.978 42 S CB -0.202 62.971 63.200 -0.046 0.000 0.833 42 S HN 0.592 nan 8.310 nan 0.000 0.466 43 L N 1.643 122.819 121.223 -0.078 0.000 1.989 43 L HA -0.135 4.248 4.340 0.072 0.000 0.211 43 L C 2.671 179.494 176.870 -0.078 0.000 1.071 43 L CA 2.488 57.332 54.840 0.007 0.000 0.749 43 L CB -0.977 41.182 42.059 0.167 0.000 0.890 43 L HN 0.510 nan 8.230 nan 0.000 0.431 44 K N -0.019 120.106 120.400 -0.459 0.000 2.034 44 K HA -0.241 4.122 4.320 0.072 0.000 0.214 44 K C 1.970 178.429 176.600 -0.234 0.000 1.051 44 K CA 2.075 57.959 56.287 -0.670 0.000 0.931 44 K CB -0.273 31.454 32.500 -1.288 0.000 0.715 44 K HN 0.366 nan 8.250 nan 0.000 0.446 45 A N 0.666 123.356 122.820 -0.216 0.000 1.978 45 A HA -0.178 4.185 4.320 0.072 0.000 0.220 45 A C 2.097 179.630 177.584 -0.085 0.000 1.170 45 A CA 2.259 54.220 52.037 -0.125 0.000 0.636 45 A CB -0.780 18.155 19.000 -0.109 0.000 0.810 45 A HN 0.636 nan 8.150 nan 0.000 0.448 46 S N -1.814 113.853 115.700 -0.056 0.000 2.527 46 S HA 0.035 4.549 4.470 0.072 0.000 0.222 46 S C 0.630 175.215 174.600 -0.025 0.000 0.985 46 S CA 0.238 58.428 58.200 -0.017 0.000 0.921 46 S CB -1.080 62.139 63.200 0.033 0.000 0.772 46 S HN 0.451 nan 8.310 nan 0.000 0.529 47 C N 2.531 121.798 119.300 -0.055 0.000 2.514 47 C HA 0.409 4.912 4.460 0.072 0.000 0.392 47 C C 1.849 176.509 174.990 -0.551 0.000 1.294 47 C CA -0.835 58.001 59.018 -0.303 0.000 1.957 47 C CB 0.119 27.864 27.740 0.009 0.000 2.541 47 C HN 0.592 nan 8.230 nan 0.000 0.569 48 L N 3.345 123.917 121.223 -1.084 0.000 1.991 48 L HA -0.199 4.184 4.340 0.072 0.000 0.221 48 L C 1.432 177.940 176.870 -0.602 0.000 1.079 48 L CA 2.392 56.746 54.840 -0.811 0.000 0.778 48 L CB -0.634 40.819 42.059 -1.010 0.000 0.893 48 L HN 0.788 nan 8.230 nan 0.000 0.437 49 Y N -0.271 119.856 120.300 -0.287 0.000 2.524 49 Y HA 0.464 5.057 4.550 0.071 0.000 0.266 49 Y C 1.611 177.497 175.900 -0.023 0.000 1.180 49 Y CA -0.175 57.867 58.100 -0.095 0.000 1.244 49 Y CB -0.286 38.154 38.460 -0.033 0.000 1.125 49 Y HN 0.304 nan 8.280 nan 0.000 0.524 50 G N 0.618 109.450 108.800 0.053 0.000 2.198 50 G HA2 -0.244 3.759 3.960 0.072 0.000 0.260 50 G HA3 -0.244 3.759 3.960 0.072 0.000 0.260 50 G C -0.071 175.069 174.900 0.400 0.000 1.025 50 G CA 0.167 45.358 45.100 0.152 0.000 0.769 50 G HN 0.411 nan 8.290 nan 0.000 0.507 51 Q N -1.454 118.575 119.800 0.382 0.000 2.553 51 Q HA 0.759 5.143 4.340 0.072 0.000 0.293 51 Q C -0.224 175.954 176.000 0.297 0.000 1.038 51 Q CA -1.020 55.011 55.803 0.380 0.000 0.777 51 Q CB 1.975 30.875 28.738 0.269 0.000 1.487 51 Q HN 0.242 nan 8.270 nan 0.000 0.426 52 L N 1.536 122.810 121.223 0.084 0.000 2.322 52 L HA 0.622 5.005 4.340 0.072 0.000 0.269 52 L C -2.175 174.801 176.870 0.178 0.000 1.012 52 L CA -2.121 52.741 54.840 0.037 0.000 0.815 52 L CB 1.382 43.183 42.059 -0.431 0.000 1.295 52 L HN 0.401 nan 8.230 nan 0.000 0.438 53 P HA 0.142 nan 4.420 nan 0.000 0.274 53 P C -1.396 175.937 177.300 0.055 0.000 1.231 53 P CA -0.445 62.642 63.100 -0.021 0.000 0.790 53 P CB 1.344 32.842 31.700 -0.335 0.000 0.951 54 K N 2.232 122.643 120.400 0.018 0.000 2.182 54 K HA 0.493 4.857 4.320 0.072 0.000 0.262 54 K C -1.665 174.891 176.600 -0.073 0.000 0.957 54 K CA -0.686 55.512 56.287 -0.148 0.000 0.842 54 K CB 0.805 33.261 32.500 -0.074 0.000 1.099 54 K HN 0.395 nan 8.250 nan 0.000 0.438 55 F N 2.682 122.440 119.950 -0.320 0.000 2.565 55 F HA 0.337 4.895 4.527 0.050 0.000 0.313 55 F C -1.349 174.356 175.800 -0.159 0.000 1.091 55 F CA -0.461 57.425 58.000 -0.191 0.000 0.915 55 F CB 2.049 40.939 39.000 -0.183 0.000 1.208 55 F HN 0.492 nan 8.300 nan 0.000 0.453 56 Q N 3.852 123.269 119.800 -0.639 0.000 2.340 56 Q HA 0.305 4.688 4.340 0.072 0.000 0.268 56 Q C -1.828 173.872 176.000 -0.500 0.000 1.031 56 Q CA -1.017 54.541 55.803 -0.407 0.000 0.804 56 Q CB 2.454 31.045 28.738 -0.244 0.000 1.286 56 Q HN 0.509 nan 8.270 nan 0.000 0.448 57 D N 1.950 122.270 120.400 -0.134 0.000 2.446 57 D HA 0.393 5.076 4.640 0.072 0.000 0.251 57 D C 0.593 176.872 176.300 -0.034 0.000 1.137 57 D CA 0.533 54.557 54.000 0.040 0.000 0.890 57 D CB 0.503 41.573 40.800 0.450 0.000 1.071 57 D HN 0.747 nan 8.370 nan 0.000 0.528 58 G N 4.559 113.296 108.800 -0.105 0.000 2.566 58 G HA2 -0.316 3.687 3.960 0.072 0.000 0.280 58 G HA3 -0.316 3.687 3.960 0.072 0.000 0.280 58 G C 0.568 175.431 174.900 -0.061 0.000 1.225 58 G CA 0.409 45.462 45.100 -0.078 0.000 0.966 58 G HN 0.613 nan 8.290 nan 0.000 0.560 59 D N 0.159 120.535 120.400 -0.041 0.000 2.325 59 D HA 0.295 4.978 4.640 0.072 0.000 0.234 59 D C 0.882 177.163 176.300 -0.033 0.000 1.122 59 D CA -0.026 53.953 54.000 -0.035 0.000 0.850 59 D CB 0.127 40.912 40.800 -0.024 0.000 0.921 59 D HN 0.490 nan 8.370 nan 0.000 0.513 60 L N 1.137 122.339 121.223 -0.035 0.000 2.261 60 L HA 0.354 4.737 4.340 0.072 0.000 0.289 60 L C -0.600 176.231 176.870 -0.064 0.000 1.059 60 L CA 0.057 54.870 54.840 -0.046 0.000 0.816 60 L CB 1.231 43.256 42.059 -0.056 0.000 1.191 60 L HN -0.195 nan 8.230 nan 0.000 0.431 61 T N 6.752 121.264 114.554 -0.069 0.000 2.749 61 T HA 0.585 4.978 4.350 0.072 0.000 0.287 61 T C -0.174 174.434 174.700 -0.154 0.000 0.970 61 T CA -0.225 61.804 62.100 -0.119 0.000 0.980 61 T CB 0.423 69.238 68.868 -0.089 0.000 0.924 61 T HN 0.406 nan 8.240 nan 0.000 0.456 62 L N 3.147 124.243 121.223 -0.213 0.000 2.341 62 L HA 0.682 5.065 4.340 0.072 0.000 0.267 62 L C -1.076 175.535 176.870 -0.433 0.000 1.009 62 L CA -1.211 53.523 54.840 -0.177 0.000 0.819 62 L CB 1.625 43.640 42.059 -0.073 0.000 1.323 62 L HN 0.579 nan 8.230 nan 0.000 0.425 63 Y N -0.277 120.056 120.300 0.055 0.000 2.598 63 Y HA 0.540 5.137 4.550 0.077 0.000 0.340 63 Y C -0.651 175.304 175.900 0.092 0.000 1.038 63 Y CA -0.825 57.328 58.100 0.088 0.000 1.100 63 Y CB 1.597 40.128 38.460 0.119 0.000 1.281 63 Y HN 0.426 nan 8.280 nan 0.000 0.488 64 Q N 0.302 120.248 119.800 0.244 0.000 2.554 64 Q HA -0.131 4.252 4.340 0.072 0.000 0.224 64 Q C 0.854 176.854 176.000 -0.001 0.000 1.291 64 Q CA 0.550 56.430 55.803 0.127 0.000 0.526 64 Q CB -0.813 28.013 28.738 0.146 0.000 0.663 64 Q HN 1.015 nan 8.270 nan 0.000 0.319 65 S N 1.360 117.037 115.700 -0.038 0.000 2.374 65 S HA -0.187 4.326 4.470 0.072 0.000 0.227 65 S C 1.126 175.643 174.600 -0.138 0.000 1.037 65 S CA 1.577 59.706 58.200 -0.120 0.000 1.024 65 S CB 0.032 63.170 63.200 -0.104 0.000 0.861 65 S HN 0.641 nan 8.310 nan 0.000 0.456 66 N N 0.977 119.627 118.700 -0.083 0.000 2.396 66 N HA 0.003 4.787 4.740 0.072 0.000 0.180 66 N C 1.597 177.009 175.510 -0.163 0.000 1.028 66 N CA 1.371 54.362 53.050 -0.098 0.000 0.893 66 N CB -0.686 37.787 38.487 -0.023 0.000 0.967 66 N HN 0.506 nan 8.380 nan 0.000 0.440 67 T N 1.726 116.210 114.554 -0.116 0.000 2.777 67 T HA 0.036 4.429 4.350 0.072 0.000 0.266 67 T C 2.119 176.704 174.700 -0.191 0.000 1.040 67 T CA 0.606 62.639 62.100 -0.111 0.000 1.141 67 T CB 0.001 68.852 68.868 -0.029 0.000 0.868 67 T HN 0.147 nan 8.240 nan 0.000 0.444 68 I N 0.688 121.098 120.570 -0.266 0.000 2.179 68 I HA -0.136 4.078 4.170 0.072 0.000 0.242 68 I C 2.289 178.115 176.117 -0.484 0.000 1.088 68 I CA 1.159 62.184 61.300 -0.458 0.000 1.357 68 I CB -0.443 37.162 38.000 -0.658 0.000 1.051 68 I HN 0.178 nan 8.210 nan 0.000 0.409 69 L N 0.238 121.194 121.223 -0.446 0.000 2.012 69 L HA -0.238 4.145 4.340 0.072 0.000 0.210 69 L C 2.846 179.248 176.870 -0.781 0.000 1.073 69 L CA 1.604 56.150 54.840 -0.490 0.000 0.748 69 L CB -0.542 41.333 42.059 -0.307 0.000 0.891 69 L HN 0.191 nan 8.230 nan 0.000 0.431 70 R N -1.402 118.578 120.500 -0.867 0.000 2.115 70 R HA -0.194 4.189 4.340 0.072 0.000 0.230 70 R C 2.265 178.331 176.300 -0.390 0.000 1.111 70 R CA 1.356 56.868 56.100 -0.979 0.000 0.976 70 R CB -0.509 29.463 30.300 -0.547 0.000 0.870 70 R HN 0.423 nan 8.270 nan 0.000 0.445 71 H N 0.824 119.692 119.070 -0.338 0.000 2.326 71 H HA -0.073 4.491 4.556 0.013 0.000 0.301 71 H C 1.729 176.954 175.328 -0.172 0.000 1.081 71 H CA 1.361 57.299 56.048 -0.182 0.000 1.334 71 H CB -0.048 29.618 29.762 -0.160 0.000 1.385 71 H HN -0.038 nan 8.280 nan 0.000 0.504 72 L N 0.363 121.322 121.223 -0.440 0.000 2.046 72 L HA -0.008 4.375 4.340 0.072 0.000 0.208 72 L C 2.786 179.486 176.870 -0.283 0.000 1.077 72 L CA 1.889 56.469 54.840 -0.433 0.000 0.747 72 L CB -1.528 40.245 42.059 -0.478 0.000 0.896 72 L HN 0.591 nan 8.230 nan 0.000 0.432 73 G N -1.387 107.245 108.800 -0.280 0.000 2.422 73 G HA2 -0.280 3.724 3.960 0.072 0.000 0.218 73 G HA3 -0.280 3.724 3.960 0.072 0.000 0.218 73 G C 1.937 176.889 174.900 0.087 0.000 1.146 73 G CA 0.613 45.673 45.100 -0.067 0.000 0.769 73 G HN 0.263 nan 8.290 nan 0.000 0.547 74 R N -0.027 120.528 120.500 0.091 0.000 2.070 74 R HA -0.096 4.288 4.340 0.072 0.000 0.233 74 R C 3.012 179.317 176.300 0.008 0.000 1.137 74 R CA 2.012 58.187 56.100 0.126 0.000 0.945 74 R CB -0.406 29.942 30.300 0.081 0.000 0.845 74 R HN 0.520 nan 8.270 nan 0.000 0.430 75 T N -2.059 112.430 114.554 -0.108 0.000 3.043 75 T HA 0.056 4.449 4.350 0.072 0.000 0.263 75 T C 1.498 176.176 174.700 -0.037 0.000 1.094 75 T CA 0.567 62.615 62.100 -0.086 0.000 1.127 75 T CB 0.137 68.905 68.868 -0.167 0.000 0.905 75 T HN 0.150 nan 8.240 nan 0.000 0.490 76 L N 0.671 121.869 121.223 -0.041 0.000 2.857 76 L HA 0.462 4.845 4.340 0.072 0.000 0.249 76 L C 1.456 178.329 176.870 0.005 0.000 1.172 76 L CA -0.104 54.725 54.840 -0.017 0.000 0.980 76 L CB -0.156 41.875 42.059 -0.046 0.000 1.299 76 L HN 0.483 nan 8.230 nan 0.000 0.535 77 G N 1.755 110.572 108.800 0.029 0.000 2.314 77 G HA2 -0.271 3.732 3.960 0.072 0.000 0.292 77 G HA3 -0.271 3.732 3.960 0.072 0.000 0.292 77 G C 0.171 175.105 174.900 0.057 0.000 1.059 77 G CA 0.206 45.336 45.100 0.050 0.000 0.982 77 G HN 0.407 nan 8.290 nan 0.000 0.505 78 L N -1.292 119.987 121.223 0.092 0.000 3.100 78 L HA 0.436 4.820 4.340 0.072 0.000 0.259 78 L C 0.324 177.301 176.870 0.178 0.000 1.316 78 L CA -0.767 54.125 54.840 0.087 0.000 0.992 78 L CB 0.253 42.368 42.059 0.095 0.000 1.390 78 L HN 0.152 nan 8.230 nan 0.000 0.550 79 Y N 1.539 121.895 120.300 0.092 0.000 2.666 79 Y HA 0.562 5.150 4.550 0.065 0.000 0.264 79 Y C 0.807 176.743 175.900 0.059 0.000 1.054 79 Y CA -0.699 57.490 58.100 0.149 0.000 1.121 79 Y CB 0.662 39.228 38.460 0.176 0.000 1.190 79 Y HN 0.364 nan 8.280 nan 0.000 0.587 80 G N 1.573 110.492 108.800 0.199 0.000 2.730 80 G HA2 -0.247 3.757 3.960 0.072 0.000 0.686 80 G HA3 -0.247 3.757 3.960 0.072 0.000 0.686 80 G C 0.620 175.562 174.900 0.070 0.000 1.343 80 G CA -0.154 45.013 45.100 0.111 0.000 0.826 80 G HN 0.416 nan 8.290 nan 0.000 0.582 81 K N -0.184 120.241 120.400 0.041 0.000 2.361 81 K HA 0.198 4.562 4.320 0.072 0.000 0.196 81 K C 0.478 177.089 176.600 0.017 0.000 1.039 81 K CA 1.667 57.971 56.287 0.027 0.000 1.001 81 K CB 0.194 32.708 32.500 0.023 0.000 0.795 81 K HN 0.870 nan 8.250 nan 0.000 0.495 82 D N -1.222 119.188 120.400 0.016 0.000 2.768 82 D HA 0.008 4.691 4.640 0.072 0.000 0.327 82 D C 0.405 176.701 176.300 -0.008 0.000 1.302 82 D CA -0.738 53.263 54.000 0.001 0.000 0.897 82 D CB 0.543 41.345 40.800 0.004 0.000 1.420 82 D HN -0.128 nan 8.370 nan 0.000 0.494 83 Q N -0.880 118.910 119.800 -0.018 0.000 2.167 83 Q HA -0.180 4.203 4.340 0.072 0.000 0.202 83 Q C 1.778 177.775 176.000 -0.006 0.000 0.970 83 Q CA 1.563 57.349 55.803 -0.027 0.000 0.855 83 Q CB 0.014 28.736 28.738 -0.027 0.000 0.911 83 Q HN 0.619 nan 8.270 nan 0.000 0.438 84 Q N 1.088 120.890 119.800 0.003 0.000 2.079 84 Q HA -0.175 4.208 4.340 0.072 0.000 0.200 84 Q C 1.629 177.643 176.000 0.023 0.000 0.974 84 Q CA 1.174 56.983 55.803 0.012 0.000 0.840 84 Q CB 0.172 28.916 28.738 0.009 0.000 0.898 84 Q HN 0.338 nan 8.270 nan 0.000 0.430 85 E N -0.083 120.133 120.200 0.027 0.000 2.150 85 E HA -0.177 4.216 4.350 0.072 0.000 0.193 85 E C 1.909 178.556 176.600 0.077 0.000 0.985 85 E CA 0.769 57.194 56.400 0.042 0.000 0.814 85 E CB -0.082 29.642 29.700 0.041 0.000 0.752 85 E HN 0.516 nan 8.360 nan 0.000 0.466 86 A N 1.571 124.442 122.820 0.086 0.000 1.902 86 A HA -0.136 4.227 4.320 0.072 0.000 0.217 86 A C 2.409 180.110 177.584 0.195 0.000 1.181 86 A CA 1.668 53.807 52.037 0.170 0.000 0.623 86 A CB -0.588 18.380 19.000 -0.053 0.000 0.818 86 A HN 0.297 nan 8.150 nan 0.000 0.443 87 A N -0.061 122.817 122.820 0.097 0.000 1.908 87 A HA -0.111 4.253 4.320 0.072 0.000 0.218 87 A C 2.167 179.799 177.584 0.079 0.000 1.181 87 A CA 1.656 53.745 52.037 0.086 0.000 0.627 87 A CB -0.659 18.369 19.000 0.045 0.000 0.818 87 A HN 0.499 nan 8.150 nan 0.000 0.445 88 L N -0.665 120.591 121.223 0.055 0.000 2.093 88 L HA -0.132 4.252 4.340 0.072 0.000 0.208 88 L C 2.502 179.377 176.870 0.009 0.000 1.085 88 L CA 0.899 55.754 54.840 0.026 0.000 0.755 88 L CB -0.711 41.356 42.059 0.013 0.000 0.904 88 L HN 0.237 nan 8.230 nan 0.000 0.435 89 V N -0.129 119.793 119.914 0.013 0.000 2.295 89 V HA -0.297 3.866 4.120 0.072 0.000 0.246 89 V C 2.199 178.242 176.094 -0.084 0.000 1.049 89 V CA 1.940 64.176 62.300 -0.107 0.000 1.024 89 V CB -0.500 31.252 31.823 -0.118 0.000 0.648 89 V HN 0.419 nan 8.190 nan 0.000 0.447 90 D N -0.573 119.901 120.400 0.122 0.000 2.123 90 D HA -0.226 4.457 4.640 0.072 0.000 0.196 90 D C 2.064 178.419 176.300 0.091 0.000 0.992 90 D CA 1.697 55.800 54.000 0.173 0.000 0.833 90 D CB -0.244 40.691 40.800 0.226 0.000 0.954 90 D HN 0.405 nan 8.370 nan 0.000 0.455 91 M N 0.274 119.910 119.600 0.060 0.000 2.213 91 M HA -0.148 4.375 4.480 0.072 0.000 0.263 91 M C 1.818 178.143 176.300 0.042 0.000 1.062 91 M CA 1.011 56.336 55.300 0.040 0.000 1.105 91 M CB 0.207 32.818 32.600 0.019 0.000 1.385 91 M HN -0.149 nan 8.290 nan 0.000 0.417 92 V N 0.801 120.733 119.914 0.030 0.000 2.307 92 V HA -0.256 3.907 4.120 0.072 0.000 0.245 92 V C 1.971 178.128 176.094 0.106 0.000 1.045 92 V CA 2.190 64.541 62.300 0.087 0.000 1.024 92 V CB -1.115 30.720 31.823 0.020 0.000 0.651 92 V HN 0.559 nan 8.190 nan 0.000 0.449 93 N N 0.367 119.081 118.700 0.023 0.000 2.120 93 N HA -0.178 4.606 4.740 0.072 0.000 0.188 93 N C 1.457 177.030 175.510 0.105 0.000 1.024 93 N CA 1.469 54.554 53.050 0.058 0.000 0.852 93 N CB -0.186 38.381 38.487 0.133 0.000 1.003 93 N HN 0.429 nan 8.380 nan 0.000 0.424 94 D N -0.876 119.587 120.400 0.104 0.000 2.149 94 D HA -0.086 4.597 4.640 0.072 0.000 0.198 94 D C 1.834 178.200 176.300 0.109 0.000 0.990 94 D CA 1.312 55.369 54.000 0.095 0.000 0.839 94 D CB -0.797 40.048 40.800 0.075 0.000 0.948 94 D HN 0.447 nan 8.370 nan 0.000 0.460 95 G N 0.539 109.425 108.800 0.144 0.000 2.402 95 G HA2 -0.170 3.833 3.960 0.072 0.000 0.216 95 G HA3 -0.170 3.833 3.960 0.072 0.000 0.216 95 G C 1.876 176.980 174.900 0.340 0.000 1.162 95 G CA 0.662 45.888 45.100 0.209 0.000 0.777 95 G HN 0.222 nan 8.290 nan 0.000 0.539 96 V N 1.151 121.232 119.914 0.278 0.000 2.252 96 V HA -0.232 3.931 4.120 0.072 0.000 0.249 96 V C 2.695 178.845 176.094 0.094 0.000 1.056 96 V CA 2.513 64.851 62.300 0.064 0.000 1.022 96 V CB -0.494 31.286 31.823 -0.072 0.000 0.641 96 V HN 0.522 nan 8.190 nan 0.000 0.445 97 E N 0.599 120.859 120.200 0.099 0.000 2.070 97 E HA -0.265 4.128 4.350 0.072 0.000 0.197 97 E C 1.767 178.437 176.600 0.117 0.000 1.004 97 E CA 2.026 58.485 56.400 0.098 0.000 0.805 97 E CB -0.468 29.282 29.700 0.085 0.000 0.744 97 E HN 0.614 nan 8.360 nan 0.000 0.451 98 D N 0.055 120.527 120.400 0.119 0.000 2.106 98 D HA -0.181 4.502 4.640 0.072 0.000 0.191 98 D C 2.027 178.418 176.300 0.150 0.000 0.997 98 D CA 1.165 55.235 54.000 0.117 0.000 0.834 98 D CB -0.413 40.445 40.800 0.096 0.000 0.956 98 D HN 0.231 nan 8.370 nan 0.000 0.448 99 L N 0.343 121.669 121.223 0.173 0.000 2.046 99 L HA -0.151 4.232 4.340 0.072 0.000 0.208 99 L C 2.563 179.604 176.870 0.285 0.000 1.077 99 L CA 1.021 55.987 54.840 0.210 0.000 0.747 99 L CB -0.133 42.027 42.059 0.169 0.000 0.896 99 L HN 0.011 nan 8.230 nan 0.000 0.432 100 R N -0.835 119.802 120.500 0.227 0.000 2.105 100 R HA -0.225 4.158 4.340 0.072 0.000 0.239 100 R C 2.361 178.834 176.300 0.288 0.000 1.135 100 R CA 2.061 58.316 56.100 0.258 0.000 0.967 100 R CB -0.473 29.927 30.300 0.165 0.000 0.861 100 R HN 0.435 nan 8.270 nan 0.000 0.442 101 C N 0.644 120.074 119.300 0.218 0.000 2.425 101 C HA -0.040 4.463 4.460 0.072 0.000 0.277 101 C C 2.348 177.465 174.990 0.211 0.000 1.280 101 C CA 0.914 60.044 59.018 0.186 0.000 1.744 101 C CB -0.561 27.261 27.740 0.135 0.000 1.989 101 C HN 0.523 nan 8.230 nan 0.000 0.491 102 K N -0.589 119.970 120.400 0.265 0.000 2.062 102 K HA -0.150 4.213 4.320 0.072 0.000 0.205 102 K C 1.944 178.735 176.600 0.318 0.000 1.051 102 K CA 1.480 57.957 56.287 0.316 0.000 0.941 102 K CB -0.433 32.305 32.500 0.396 0.000 0.719 102 K HN 0.602 nan 8.250 nan 0.000 0.440 103 Y N 1.875 122.327 120.300 0.253 0.000 2.128 103 Y HA -0.239 4.354 4.550 0.072 0.000 0.284 103 Y C 1.859 177.739 175.900 -0.033 0.000 1.154 103 Y CA 1.513 59.624 58.100 0.018 0.000 1.149 103 Y CB -0.194 38.326 38.460 0.100 0.000 0.976 103 Y HN -0.064 nan 8.280 nan 0.000 0.505 104 I N -0.727 119.930 120.570 0.146 0.000 2.361 104 I HA -0.297 3.916 4.170 0.072 0.000 0.251 104 I C 2.778 178.957 176.117 0.103 0.000 1.133 104 I CA 1.559 62.941 61.300 0.137 0.000 1.413 104 I CB -0.521 37.644 38.000 0.274 0.000 1.073 104 I HN 0.278 nan 8.210 nan 0.000 0.424 105 S N 0.912 116.655 115.700 0.071 0.000 2.368 105 S HA -0.169 4.344 4.470 0.072 0.000 0.224 105 S C 2.019 176.608 174.600 -0.018 0.000 1.029 105 S CA 1.199 59.434 58.200 0.059 0.000 0.988 105 S CB -0.283 62.965 63.200 0.080 0.000 0.838 105 S HN 0.347 nan 8.310 nan 0.000 0.462 106 L N 1.845 122.987 121.223 -0.135 0.000 1.970 106 L HA -0.039 4.344 4.340 0.072 0.000 0.212 106 L C 2.125 178.878 176.870 -0.195 0.000 1.071 106 L CA 1.792 56.494 54.840 -0.231 0.000 0.751 106 L CB -0.705 41.033 42.059 -0.535 0.000 0.889 106 L HN 0.283 nan 8.230 nan 0.000 0.432 107 I N -0.811 119.536 120.570 -0.372 0.000 2.151 107 I HA -0.338 3.875 4.170 0.072 0.000 0.243 107 I C 2.346 178.241 176.117 -0.370 0.000 1.080 107 I CA 1.921 62.960 61.300 -0.435 0.000 1.339 107 I CB -1.419 36.080 38.000 -0.836 0.000 1.039 107 I HN 0.356 nan 8.210 nan 0.000 0.409 108 Y N -0.035 120.197 120.300 -0.113 0.000 2.481 108 Y HA 0.003 4.596 4.550 0.072 0.000 0.258 108 Y C 2.330 178.203 175.900 -0.045 0.000 1.103 108 Y CA 0.959 59.013 58.100 -0.078 0.000 1.287 108 Y CB -0.154 38.265 38.460 -0.068 0.000 1.108 108 Y HN 0.259 nan 8.280 nan 0.000 0.529 109 T N -3.949 110.665 114.554 0.100 0.000 3.003 109 T HA 0.175 4.568 4.350 0.072 0.000 0.261 109 T C 0.611 175.335 174.700 0.040 0.000 1.003 109 T CA 0.044 62.184 62.100 0.066 0.000 0.917 109 T CB -0.055 68.848 68.868 0.058 0.000 1.084 109 T HN 0.268 nan 8.240 nan 0.000 0.522 110 N N -0.586 118.131 118.700 0.029 0.000 2.471 110 N HA 0.051 4.834 4.740 0.072 0.000 0.253 110 N C -0.308 175.204 175.510 0.002 0.000 1.451 110 N CA -0.140 52.920 53.050 0.017 0.000 1.068 110 N CB 0.335 38.827 38.487 0.008 0.000 1.396 110 N HN 0.200 nan 8.380 nan 0.000 0.524 111 Y N 1.483 121.721 120.300 -0.104 0.000 2.089 111 Y HA -0.149 4.444 4.550 0.072 0.000 0.282 111 Y C 2.218 178.070 175.900 -0.080 0.000 1.139 111 Y CA 2.085 60.106 58.100 -0.132 0.000 1.123 111 Y CB 0.253 38.616 38.460 -0.161 0.000 0.980 111 Y HN 0.204 nan 8.280 nan 0.000 0.493 112 E N -0.096 120.180 120.200 0.127 0.000 2.072 112 E HA -0.135 4.258 4.350 0.072 0.000 0.191 112 E C 2.224 178.808 176.600 -0.027 0.000 0.985 112 E CA 1.328 57.764 56.400 0.060 0.000 0.801 112 E CB -0.509 29.240 29.700 0.083 0.000 0.750 112 E HN 0.530 nan 8.360 nan 0.000 0.452 113 A N -0.352 122.458 122.820 -0.016 0.000 1.872 113 A HA 0.015 4.378 4.320 0.072 0.000 0.214 113 A C 2.264 179.827 177.584 -0.035 0.000 1.187 113 A CA 1.602 53.629 52.037 -0.018 0.000 0.614 113 A CB -0.777 18.223 19.000 -0.000 0.000 0.826 113 A HN 0.332 nan 8.150 nan 0.000 0.442 114 G N -1.066 107.700 108.800 -0.057 0.000 3.042 114 G HA2 0.058 4.061 3.960 0.072 0.000 0.212 114 G HA3 0.058 4.061 3.960 0.072 0.000 0.212 114 G C 1.316 176.180 174.900 -0.059 0.000 1.166 114 G CA 0.705 45.783 45.100 -0.036 0.000 0.767 114 G HN 0.557 nan 8.290 nan 0.000 0.546 115 K N 0.748 121.042 120.400 -0.178 0.000 2.057 115 K HA -0.090 4.274 4.320 0.072 0.000 0.206 115 K C 1.711 178.283 176.600 -0.048 0.000 1.050 115 K CA 1.441 57.589 56.287 -0.233 0.000 0.935 115 K CB -0.039 32.149 32.500 -0.520 0.000 0.715 115 K HN 0.055 nan 8.250 nan 0.000 0.439 116 D N 1.259 121.637 120.400 -0.037 0.000 2.097 116 D HA -0.164 4.519 4.640 0.072 0.000 0.195 116 D C 1.585 177.906 176.300 0.034 0.000 0.989 116 D CA 1.200 55.204 54.000 0.005 0.000 0.827 116 D CB -0.313 40.485 40.800 -0.002 0.000 0.966 116 D HN 0.285 nan 8.370 nan 0.000 0.456 117 D N -0.168 120.254 120.400 0.036 0.000 2.104 117 D HA -0.178 4.505 4.640 0.072 0.000 0.194 117 D C 1.975 178.318 176.300 0.072 0.000 0.994 117 D CA 0.676 54.703 54.000 0.045 0.000 0.830 117 D CB -0.597 40.229 40.800 0.043 0.000 0.959 117 D HN 0.292 nan 8.370 nan 0.000 0.452 118 Y N 1.387 121.680 120.300 -0.012 0.000 2.128 118 Y HA -0.248 4.345 4.550 0.071 0.000 0.284 118 Y C 2.313 178.241 175.900 0.046 0.000 1.154 118 Y CA 1.309 59.420 58.100 0.018 0.000 1.149 118 Y CB -0.256 38.204 38.460 -0.001 0.000 0.976 118 Y HN -0.199 nan 8.280 nan 0.000 0.505 119 V N 0.737 120.763 119.914 0.186 0.000 2.453 119 V HA -0.273 3.890 4.120 0.072 0.000 0.247 119 V C 2.339 178.461 176.094 0.046 0.000 1.048 119 V CA 2.116 64.497 62.300 0.136 0.000 1.049 119 V CB -0.612 31.290 31.823 0.132 0.000 0.672 119 V HN 0.410 nan 8.190 nan 0.000 0.457 120 K N 1.020 121.436 120.400 0.028 0.000 2.063 120 K HA -0.176 4.187 4.320 0.072 0.000 0.208 120 K C 1.899 178.489 176.600 -0.017 0.000 1.048 120 K CA 1.925 58.218 56.287 0.009 0.000 0.928 120 K CB -0.326 32.180 32.500 0.009 0.000 0.713 120 K HN 0.417 nan 8.250 nan 0.000 0.442 121 A N 1.034 123.817 122.820 -0.062 0.000 2.178 121 A HA 0.074 4.437 4.320 0.072 0.000 0.211 121 A C 1.962 179.464 177.584 -0.136 0.000 1.157 121 A CA 0.170 52.149 52.037 -0.097 0.000 0.780 121 A CB -0.351 18.575 19.000 -0.124 0.000 0.828 121 A HN 0.389 nan 8.150 nan 0.000 0.476 122 L N 0.055 121.183 121.223 -0.157 0.000 2.013 122 L HA -0.151 4.232 4.340 0.072 0.000 0.212 122 L C -0.551 176.307 176.870 -0.020 0.000 1.073 122 L CA 2.138 56.898 54.840 -0.134 0.000 0.753 122 L CB -1.162 40.891 42.059 -0.009 0.000 0.890 122 L HN 0.233 nan 8.230 nan 0.000 0.432 123 P HA -0.162 nan 4.420 nan 0.000 0.215 123 P C 1.392 178.789 177.300 0.161 0.000 1.157 123 P CA 1.842 65.089 63.100 0.244 0.000 0.874 123 P CB -0.276 31.535 31.700 0.184 0.000 0.790 124 G N -0.834 107.995 108.800 0.049 0.000 2.471 124 G HA2 -0.205 3.798 3.960 0.072 0.000 0.219 124 G HA3 -0.205 3.798 3.960 0.072 0.000 0.219 124 G C 1.493 176.356 174.900 -0.061 0.000 1.125 124 G CA 0.444 45.546 45.100 0.004 0.000 0.775 124 G HN 0.236 nan 8.290 nan 0.000 0.548 125 Q N -0.254 119.494 119.800 -0.086 0.000 2.250 125 Q HA 0.233 4.617 4.340 0.072 0.000 0.200 125 Q C 2.593 178.520 176.000 -0.121 0.000 0.941 125 Q CA 0.321 56.059 55.803 -0.110 0.000 0.872 125 Q CB -0.026 28.642 28.738 -0.117 0.000 0.965 125 Q HN 0.478 nan 8.270 nan 0.000 0.480 126 L N 0.114 121.226 121.223 -0.186 0.000 2.270 126 L HA -0.021 4.362 4.340 0.072 0.000 0.210 126 L C 2.331 178.912 176.870 -0.481 0.000 1.104 126 L CA 0.482 55.152 54.840 -0.283 0.000 0.804 126 L CB -0.163 41.568 42.059 -0.547 0.000 0.937 126 L HN 0.107 nan 8.230 nan 0.000 0.450 127 K N 0.578 120.702 120.400 -0.460 0.000 2.074 127 K HA -0.183 4.180 4.320 0.072 0.000 0.209 127 K C -0.565 175.876 176.600 -0.265 0.000 1.048 127 K CA 1.709 57.831 56.287 -0.276 0.000 0.926 127 K CB -0.753 31.761 32.500 0.022 0.000 0.713 127 K HN 0.166 nan 8.250 nan 0.000 0.444 128 P HA -0.153 nan 4.420 nan 0.000 0.218 128 P C 0.589 177.581 177.300 -0.514 0.000 1.148 128 P CA 1.246 64.067 63.100 -0.465 0.000 0.822 128 P CB 0.021 31.339 31.700 -0.637 0.000 0.784 129 F N -0.500 119.312 119.950 -0.229 0.000 2.293 129 F HA -0.031 4.539 4.527 0.072 0.000 0.297 129 F C 2.417 178.066 175.800 -0.253 0.000 1.089 129 F CA 0.873 58.725 58.000 -0.247 0.000 1.377 129 F CB -1.155 37.679 39.000 -0.277 0.000 1.051 129 F HN -0.067 nan 8.300 nan 0.000 0.511 130 E N 0.421 120.549 120.200 -0.121 0.000 2.110 130 E HA -0.152 4.241 4.350 0.072 0.000 0.193 130 E C 1.988 178.565 176.600 -0.038 0.000 0.988 130 E CA 1.977 58.343 56.400 -0.056 0.000 0.804 130 E CB -0.410 29.340 29.700 0.085 0.000 0.745 130 E HN 0.235 nan 8.360 nan 0.000 0.458 131 T N 0.913 115.427 114.554 -0.066 0.000 2.777 131 T HA -0.090 4.304 4.350 0.072 0.000 0.266 131 T C 1.803 176.461 174.700 -0.070 0.000 1.040 131 T CA 1.224 63.288 62.100 -0.060 0.000 1.141 131 T CB -0.248 68.570 68.868 -0.083 0.000 0.868 131 T HN 0.124 nan 8.240 nan 0.000 0.444 132 L N 0.318 121.485 121.223 -0.093 0.000 1.989 132 L HA -0.127 4.257 4.340 0.072 0.000 0.211 132 L C 2.488 179.312 176.870 -0.076 0.000 1.071 132 L CA 0.955 55.748 54.840 -0.079 0.000 0.749 132 L CB -0.659 41.358 42.059 -0.070 0.000 0.890 132 L HN 0.216 nan 8.230 nan 0.000 0.431 133 L N 0.178 121.339 121.223 -0.104 0.000 2.013 133 L HA -0.245 4.138 4.340 0.072 0.000 0.212 133 L C 2.957 179.790 176.870 -0.062 0.000 1.073 133 L CA 2.315 57.089 54.840 -0.111 0.000 0.753 133 L CB -1.192 40.777 42.059 -0.151 0.000 0.890 133 L HN 0.442 nan 8.230 nan 0.000 0.432 134 S N -1.695 113.978 115.700 -0.044 0.000 2.442 134 S HA -0.204 4.309 4.470 0.072 0.000 0.236 134 S C 1.676 176.260 174.600 -0.026 0.000 1.007 134 S CA 0.915 59.099 58.200 -0.026 0.000 0.965 134 S CB -0.356 62.837 63.200 -0.013 0.000 0.773 134 S HN 0.614 nan 8.310 nan 0.000 0.504 135 Q N 0.655 120.436 119.800 -0.032 0.000 2.280 135 Q HA 0.296 4.679 4.340 0.072 0.000 0.201 135 Q C -0.312 175.675 176.000 -0.022 0.000 0.890 135 Q CA -0.134 55.654 55.803 -0.026 0.000 0.947 135 Q CB 0.172 28.892 28.738 -0.030 0.000 1.081 135 Q HN 0.539 nan 8.270 nan 0.000 0.502 136 N N 0.627 119.312 118.700 -0.025 0.000 2.716 136 N HA 0.076 4.859 4.740 0.072 0.000 0.253 136 N C -1.311 174.188 175.510 -0.018 0.000 1.170 136 N CA -0.135 52.906 53.050 -0.016 0.000 0.807 136 N CB 0.309 38.789 38.487 -0.011 0.000 1.183 136 N HN -0.019 nan 8.380 nan 0.000 0.524 137 Q N 1.764 121.555 119.800 -0.014 0.000 2.463 137 Q HA -0.183 4.201 4.340 0.072 0.000 0.299 137 Q C 0.705 176.691 176.000 -0.024 0.000 1.353 137 Q CA 0.878 56.671 55.803 -0.017 0.000 0.828 137 Q CB -1.690 27.039 28.738 -0.015 0.000 1.157 137 Q HN 0.959 nan 8.270 nan 0.000 0.436 138 G N -1.341 107.446 108.800 -0.022 0.000 2.203 138 G HA2 -0.171 3.832 3.960 0.072 0.000 0.263 138 G HA3 -0.171 3.832 3.960 0.072 0.000 0.263 138 G C 0.701 175.585 174.900 -0.026 0.000 1.012 138 G CA 0.678 45.765 45.100 -0.021 0.000 0.749 138 G HN 1.701 nan 8.290 nan 0.000 0.512 139 G N -1.217 107.561 108.800 -0.037 0.000 2.273 139 G HA2 -0.278 3.725 3.960 0.072 0.000 0.280 139 G HA3 -0.278 3.725 3.960 0.072 0.000 0.280 139 G C 0.778 175.653 174.900 -0.042 0.000 1.047 139 G CA 1.421 46.493 45.100 -0.047 0.000 0.869 139 G HN 0.948 nan 8.290 nan 0.000 0.502 140 K N -0.887 119.476 120.400 -0.062 0.000 2.323 140 K HA 0.179 4.543 4.320 0.072 0.000 0.197 140 K C 2.460 178.953 176.600 -0.179 0.000 1.043 140 K CA 1.446 57.681 56.287 -0.086 0.000 0.997 140 K CB 0.191 32.650 32.500 -0.068 0.000 0.807 140 K HN 0.621 nan 8.250 nan 0.000 0.497 141 T N -2.260 112.158 114.554 -0.227 0.000 2.947 141 T HA 0.329 4.723 4.350 0.072 0.000 0.180 141 T C 0.247 174.486 174.700 -0.768 0.000 0.750 141 T CA -0.319 61.462 62.100 -0.531 0.000 1.687 141 T CB -0.109 68.596 68.868 -0.272 0.000 2.488 141 T HN -0.144 nan 8.240 nan 0.000 0.417 142 F N -0.850 119.135 119.950 0.058 0.000 2.679 142 F HA 0.650 5.223 4.527 0.076 0.000 0.341 142 F C 1.152 176.971 175.800 0.032 0.000 1.095 142 F CA -1.398 56.662 58.000 0.101 0.000 1.004 142 F CB 0.660 39.672 39.000 0.019 0.000 1.388 142 F HN 0.135 nan 8.300 nan 0.000 0.505 143 I N 0.552 121.271 120.570 0.248 0.000 2.315 143 I HA 0.017 4.230 4.170 0.072 0.000 0.248 143 I C 0.146 176.271 176.117 0.013 0.000 1.117 143 I CA 1.336 62.634 61.300 -0.003 0.000 1.404 143 I CB -0.065 37.898 38.000 -0.063 0.000 1.071 143 I HN 0.085 nan 8.210 nan 0.000 0.419 144 V N 1.092 121.034 119.914 0.047 0.000 2.531 144 V HA 0.713 4.876 4.120 0.072 0.000 0.301 144 V C 0.404 176.539 176.094 0.067 0.000 1.034 144 V CA -0.213 62.102 62.300 0.026 0.000 0.865 144 V CB 0.536 32.349 31.823 -0.017 0.000 0.995 144 V HN 0.651 nan 8.190 nan 0.000 0.424 145 G N 5.262 114.103 108.800 0.068 0.000 2.601 145 G HA2 -0.219 3.784 3.960 0.072 0.000 0.252 145 G HA3 -0.219 3.784 3.960 0.072 0.000 0.252 145 G C 0.063 175.060 174.900 0.161 0.000 1.294 145 G CA 0.504 45.655 45.100 0.084 0.000 0.912 145 G HN 1.141 nan 8.290 nan 0.000 0.574 146 D N -0.198 120.303 120.400 0.169 0.000 2.402 146 D HA 0.245 4.929 4.640 0.072 0.000 0.216 146 D C 0.881 177.415 176.300 0.389 0.000 1.128 146 D CA 0.997 55.153 54.000 0.261 0.000 0.833 146 D CB 0.186 41.070 40.800 0.140 0.000 0.971 146 D HN 0.904 nan 8.370 nan 0.000 0.503 147 Q N 0.131 120.031 119.800 0.166 0.000 2.397 147 Q HA 0.352 4.735 4.340 0.072 0.000 0.275 147 Q C -0.804 174.749 176.000 -0.745 0.000 1.090 147 Q CA -1.096 54.561 55.803 -0.244 0.000 0.809 147 Q CB 2.085 30.750 28.738 -0.120 0.000 1.362 147 Q HN 0.179 nan 8.270 nan 0.000 0.431 148 I N 2.409 122.139 120.570 -1.400 0.000 2.892 148 I HA 0.089 4.302 4.170 0.072 0.000 0.287 148 I C -0.325 175.526 176.117 -0.442 0.000 1.205 148 I CA 0.671 61.304 61.300 -1.111 0.000 1.409 148 I CB 0.743 38.160 38.000 -0.970 0.000 1.367 148 I HN 0.929 nan 8.210 nan 0.000 0.597 149 S N 4.598 120.107 115.700 -0.319 0.000 2.651 149 S HA 0.348 4.861 4.470 0.072 0.000 0.279 149 S C 0.465 174.997 174.600 -0.114 0.000 1.148 149 S CA -0.559 57.529 58.200 -0.186 0.000 0.837 149 S CB 1.015 64.041 63.200 -0.290 0.000 1.138 149 S HN 0.662 nan 8.310 nan 0.000 0.478 150 F N 0.379 120.292 119.950 -0.062 0.000 2.161 150 F HA 0.170 4.746 4.527 0.081 0.000 0.300 150 F C 2.315 178.102 175.800 -0.021 0.000 1.089 150 F CA 0.962 58.961 58.000 -0.002 0.000 1.282 150 F CB -1.204 37.684 39.000 -0.186 0.000 1.010 150 F HN 0.662 nan 8.300 nan 0.000 0.485 151 A N 0.768 123.090 122.820 -0.830 0.000 1.978 151 A HA -0.195 4.168 4.320 0.072 0.000 0.220 151 A C 2.043 179.506 177.584 -0.201 0.000 1.170 151 A CA 1.910 53.666 52.037 -0.469 0.000 0.636 151 A CB -1.081 17.587 19.000 -0.555 0.000 0.810 151 A HN 0.534 nan 8.150 nan 0.000 0.448 152 D N -1.195 119.084 120.400 -0.200 0.000 2.123 152 D HA -0.178 4.505 4.640 0.072 0.000 0.196 152 D C 1.665 177.873 176.300 -0.154 0.000 0.992 152 D CA 1.620 55.549 54.000 -0.119 0.000 0.833 152 D CB -0.255 40.410 40.800 -0.224 0.000 0.954 152 D HN 0.637 nan 8.370 nan 0.000 0.455 153 Y N 0.968 121.231 120.300 -0.061 0.000 2.242 153 Y HA -0.137 4.458 4.550 0.074 0.000 0.291 153 Y C 2.284 178.156 175.900 -0.047 0.000 1.137 153 Y CA 0.796 58.860 58.100 -0.061 0.000 1.181 153 Y CB -0.489 37.923 38.460 -0.080 0.000 0.989 153 Y HN -0.054 nan 8.280 nan 0.000 0.527 154 N N 0.452 119.209 118.700 0.096 0.000 2.142 154 N HA -0.139 4.644 4.740 0.072 0.000 0.186 154 N C 1.788 177.278 175.510 -0.033 0.000 1.023 154 N CA 0.896 53.968 53.050 0.035 0.000 0.852 154 N CB -0.422 38.089 38.487 0.041 0.000 0.998 154 N HN 0.307 nan 8.380 nan 0.000 0.424 155 L N 0.374 121.549 121.223 -0.080 0.000 2.056 155 L HA 0.011 4.394 4.340 0.072 0.000 0.207 155 L C 2.077 178.907 176.870 -0.067 0.000 1.078 155 L CA 1.232 55.970 54.840 -0.171 0.000 0.749 155 L CB -1.074 40.862 42.059 -0.204 0.000 0.901 155 L HN 0.232 nan 8.230 nan 0.000 0.433 156 L N 0.143 121.371 121.223 0.009 0.000 1.990 156 L HA -0.283 4.100 4.340 0.072 0.000 0.213 156 L C 2.228 179.105 176.870 0.012 0.000 1.072 156 L CA 2.497 57.335 54.840 -0.002 0.000 0.755 156 L CB -1.148 40.871 42.059 -0.067 0.000 0.889 156 L HN 0.559 nan 8.230 nan 0.000 0.432 157 D N -1.157 119.262 120.400 0.032 0.000 2.123 157 D HA -0.266 4.417 4.640 0.072 0.000 0.196 157 D C 2.167 178.474 176.300 0.013 0.000 0.992 157 D CA 1.610 55.643 54.000 0.055 0.000 0.833 157 D CB -0.226 40.618 40.800 0.073 0.000 0.954 157 D HN 0.329 nan 8.370 nan 0.000 0.455 158 L N -0.006 121.202 121.223 -0.025 0.000 2.079 158 L HA -0.076 4.307 4.340 0.072 0.000 0.210 158 L C 1.991 178.892 176.870 0.052 0.000 1.081 158 L CA 1.492 56.317 54.840 -0.025 0.000 0.752 158 L CB -0.315 41.675 42.059 -0.117 0.000 0.896 158 L HN 0.221 nan 8.230 nan 0.000 0.433 159 L N -1.771 119.449 121.223 -0.004 0.000 2.131 159 L HA -0.141 4.242 4.340 0.072 0.000 0.206 159 L C 2.424 179.344 176.870 0.084 0.000 1.087 159 L CA 0.755 55.615 54.840 0.032 0.000 0.767 159 L CB -0.564 41.506 42.059 0.019 0.000 0.917 159 L HN 0.241 nan 8.230 nan 0.000 0.441 160 L N 0.481 121.741 121.223 0.062 0.000 2.046 160 L HA -0.202 4.181 4.340 0.072 0.000 0.208 160 L C 2.588 179.493 176.870 0.058 0.000 1.077 160 L CA 1.427 56.311 54.840 0.073 0.000 0.747 160 L CB -0.482 41.632 42.059 0.091 0.000 0.896 160 L HN 0.340 nan 8.230 nan 0.000 0.432 161 I N -3.397 117.171 120.570 -0.004 0.000 2.493 161 I HA -0.232 3.982 4.170 0.072 0.000 0.254 161 I C 2.030 178.077 176.117 -0.116 0.000 1.160 161 I CA 1.489 62.720 61.300 -0.115 0.000 1.445 161 I CB -0.613 37.164 38.000 -0.372 0.000 1.086 161 I HN 0.222 nan 8.210 nan 0.000 0.433 162 H N 0.973 120.019 119.070 -0.039 0.000 2.512 162 H HA 0.086 4.685 4.556 0.071 0.000 0.279 162 H C 2.030 177.418 175.328 0.101 0.000 0.999 162 H CA 0.794 56.885 56.048 0.072 0.000 1.283 162 H CB 0.171 29.980 29.762 0.077 0.000 1.421 162 H HN 0.313 nan 8.280 nan 0.000 0.554 163 E N 0.196 120.497 120.200 0.169 0.000 2.152 163 E HA -0.087 4.306 4.350 0.072 0.000 0.192 163 E C 2.220 178.885 176.600 0.109 0.000 0.983 163 E CA 0.463 56.942 56.400 0.132 0.000 0.818 163 E CB 0.089 29.852 29.700 0.105 0.000 0.758 163 E HN 0.285 nan 8.360 nan 0.000 0.467 164 V N 1.388 121.357 119.914 0.092 0.000 2.307 164 V HA -0.236 3.928 4.120 0.072 0.000 0.245 164 V C 2.506 178.660 176.094 0.100 0.000 1.045 164 V CA 1.437 63.785 62.300 0.080 0.000 1.024 164 V CB -0.522 31.338 31.823 0.062 0.000 0.651 164 V HN 0.186 nan 8.190 nan 0.000 0.449 165 L N 0.574 121.872 121.223 0.124 0.000 2.017 165 L HA 0.098 4.481 4.340 0.072 0.000 0.208 165 L C 1.286 178.246 176.870 0.150 0.000 1.073 165 L CA 2.239 57.172 54.840 0.154 0.000 0.745 165 L CB -0.384 41.781 42.059 0.176 0.000 0.894 165 L HN 0.244 nan 8.230 nan 0.000 0.432 166 A N -0.381 122.540 122.820 0.168 0.000 2.893 166 A HA 0.597 4.960 4.320 0.072 0.000 0.333 166 A C -2.567 175.097 177.584 0.135 0.000 1.152 166 A CA -1.245 50.887 52.037 0.158 0.000 0.782 166 A CB -0.214 18.908 19.000 0.205 0.000 1.108 166 A HN 0.102 nan 8.150 nan 0.000 0.469 167 P HA 0.247 nan 4.420 nan 0.000 0.261 167 P C 1.200 178.550 177.300 0.082 0.000 1.183 167 P CA 2.210 65.362 63.100 0.087 0.000 0.761 167 P CB 0.748 32.489 31.700 0.068 0.000 0.785 168 G N 2.638 111.488 108.800 0.083 0.000 2.176 168 G HA2 -0.371 3.632 3.960 0.072 0.000 0.253 168 G HA3 -0.371 3.632 3.960 0.072 0.000 0.253 168 G C 1.190 176.146 174.900 0.093 0.000 0.979 168 G CA 0.159 45.303 45.100 0.074 0.000 0.641 168 G HN 0.665 nan 8.290 nan 0.000 0.530 169 C N -0.957 118.419 119.300 0.126 0.000 2.411 169 C HA 0.235 4.738 4.460 0.072 0.000 0.279 169 C C 2.356 177.477 174.990 0.217 0.000 1.288 169 C CA 1.240 60.357 59.018 0.164 0.000 1.764 169 C CB -1.113 26.743 27.740 0.193 0.000 1.974 169 C HN 0.336 nan 8.230 nan 0.000 0.498 170 L N 1.340 122.679 121.223 0.193 0.000 2.599 170 L HA 0.116 4.499 4.340 0.072 0.000 0.230 170 L C 1.802 178.768 176.870 0.159 0.000 1.141 170 L CA 1.321 56.303 54.840 0.237 0.000 0.877 170 L CB -0.921 41.240 42.059 0.171 0.000 1.009 170 L HN 0.274 nan 8.230 nan 0.000 0.447 171 D N -0.256 120.195 120.400 0.085 0.000 2.263 171 D HA -0.076 4.607 4.640 0.072 0.000 0.208 171 D C 2.040 178.302 176.300 -0.064 0.000 0.971 171 D CA 1.147 55.159 54.000 0.019 0.000 0.867 171 D CB 0.233 41.038 40.800 0.009 0.000 0.929 171 D HN 0.323 nan 8.370 nan 0.000 0.492 172 A N -0.561 122.168 122.820 -0.151 0.000 2.208 172 A HA 0.073 4.437 4.320 0.072 0.000 0.209 172 A C 0.169 177.276 177.584 -0.795 0.000 1.161 172 A CA 0.090 51.826 52.037 -0.501 0.000 0.782 172 A CB -0.149 18.437 19.000 -0.690 0.000 0.816 172 A HN 0.058 nan 8.150 nan 0.000 0.477 173 F N -0.278 119.678 119.950 0.011 0.000 2.686 173 F HA 0.328 4.899 4.527 0.073 0.000 0.365 173 F C -1.827 173.980 175.800 0.011 0.000 1.196 173 F CA -2.340 55.665 58.000 0.008 0.000 1.198 173 F CB 1.426 40.433 39.000 0.013 0.000 1.454 173 F HN -0.026 nan 8.300 nan 0.000 0.539 174 P HA -0.225 nan 4.420 nan 0.000 0.216 174 P C 1.770 179.122 177.300 0.087 0.000 1.157 174 P CA 1.724 64.865 63.100 0.069 0.000 0.880 174 P CB 0.481 32.200 31.700 0.031 0.000 0.791 175 L N -1.980 119.299 121.223 0.093 0.000 2.027 175 L HA -0.151 4.232 4.340 0.072 0.000 0.206 175 L C 2.642 179.564 176.870 0.087 0.000 1.074 175 L CA 1.018 55.897 54.840 0.064 0.000 0.745 175 L CB -1.260 40.815 42.059 0.027 0.000 0.898 175 L HN -0.067 nan 8.230 nan 0.000 0.433 176 L N -0.037 121.247 121.223 0.102 0.000 2.012 176 L HA -0.240 4.143 4.340 0.072 0.000 0.210 176 L C 2.923 179.902 176.870 0.181 0.000 1.073 176 L CA 1.916 56.819 54.840 0.106 0.000 0.748 176 L CB -1.200 40.906 42.059 0.079 0.000 0.891 176 L HN 0.222 nan 8.230 nan 0.000 0.431 177 S N -1.188 114.604 115.700 0.154 0.000 2.370 177 S HA -0.199 4.315 4.470 0.072 0.000 0.226 177 S C 2.082 176.740 174.600 0.098 0.000 1.033 177 S CA 1.346 59.619 58.200 0.121 0.000 1.011 177 S CB -0.161 63.100 63.200 0.102 0.000 0.852 177 S HN 0.462 nan 8.310 nan 0.000 0.457 178 A N -0.085 122.793 122.820 0.097 0.000 1.898 178 A HA 0.055 4.419 4.320 0.072 0.000 0.214 178 A C 1.948 179.574 177.584 0.071 0.000 1.183 178 A CA 1.351 53.426 52.037 0.064 0.000 0.622 178 A CB -1.188 17.840 19.000 0.048 0.000 0.824 178 A HN 0.712 nan 8.150 nan 0.000 0.444 179 Y N 0.974 121.253 120.300 -0.034 0.000 2.069 179 Y HA -0.288 4.305 4.550 0.071 0.000 0.278 179 Y C 2.337 178.210 175.900 -0.045 0.000 1.175 179 Y CA 2.232 60.298 58.100 -0.056 0.000 1.134 179 Y CB -0.686 37.745 38.460 -0.049 0.000 0.965 179 Y HN 0.063 nan 8.280 nan 0.000 0.498 180 V N 0.209 120.119 119.914 -0.006 0.000 2.287 180 V HA -0.322 3.841 4.120 0.072 0.000 0.248 180 V C 2.616 178.654 176.094 -0.093 0.000 1.053 180 V CA 2.114 64.362 62.300 -0.088 0.000 1.027 180 V CB -1.588 30.256 31.823 0.035 0.000 0.646 180 V HN 0.674 nan 8.190 nan 0.000 0.447 181 G N -0.858 107.919 108.800 -0.039 0.000 2.418 181 G HA2 -0.295 3.709 3.960 0.072 0.000 0.217 181 G HA3 -0.295 3.709 3.960 0.072 0.000 0.217 181 G C 1.718 176.579 174.900 -0.065 0.000 1.158 181 G CA 0.980 46.058 45.100 -0.036 0.000 0.771 181 G HN 0.440 nan 8.290 nan 0.000 0.545 182 R N -0.626 119.819 120.500 -0.091 0.000 2.062 182 R HA 0.032 4.416 4.340 0.072 0.000 0.231 182 R C 2.491 178.711 176.300 -0.135 0.000 1.136 182 R CA 1.020 57.056 56.100 -0.107 0.000 0.948 182 R CB -0.389 29.838 30.300 -0.122 0.000 0.845 182 R HN 0.282 nan 8.270 nan 0.000 0.430 183 L N 0.609 121.691 121.223 -0.235 0.000 2.131 183 L HA -0.091 4.292 4.340 0.072 0.000 0.210 183 L C 2.164 178.962 176.870 -0.121 0.000 1.092 183 L CA 1.593 56.303 54.840 -0.217 0.000 0.759 183 L CB -0.307 41.505 42.059 -0.411 0.000 0.903 183 L HN 0.144 nan 8.230 nan 0.000 0.435 184 S N -0.877 114.758 115.700 -0.109 0.000 2.522 184 S HA 0.070 4.583 4.470 0.072 0.000 0.227 184 S C 1.983 176.563 174.600 -0.032 0.000 0.986 184 S CA 0.621 58.786 58.200 -0.059 0.000 0.929 184 S CB -0.152 63.016 63.200 -0.053 0.000 0.769 184 S HN 0.432 nan 8.310 nan 0.000 0.529 185 A N 1.549 124.348 122.820 -0.036 0.000 2.123 185 A HA 0.148 4.511 4.320 0.072 0.000 0.214 185 A C 0.993 178.576 177.584 -0.001 0.000 1.152 185 A CA -0.099 51.928 52.037 -0.016 0.000 0.728 185 A CB -0.165 18.824 19.000 -0.020 0.000 0.814 185 A HN 0.361 nan 8.150 nan 0.000 0.464 186 R N 0.630 121.132 120.500 0.003 0.000 2.486 186 R HA 0.063 4.446 4.340 0.072 0.000 0.303 186 R C -1.762 174.560 176.300 0.036 0.000 0.958 186 R CA -0.827 55.289 56.100 0.028 0.000 1.077 186 R CB 0.051 30.378 30.300 0.044 0.000 0.921 186 R HN 0.198 nan 8.270 nan 0.000 0.406 187 P HA -0.256 nan 4.420 nan 0.000 0.215 187 P C 0.465 177.796 177.300 0.051 0.000 1.163 187 P CA 1.550 64.672 63.100 0.037 0.000 0.894 187 P CB 0.203 31.923 31.700 0.034 0.000 0.791 188 K N -1.410 119.025 120.400 0.058 0.000 2.155 188 K HA -0.078 4.285 4.320 0.072 0.000 0.203 188 K C 1.986 178.649 176.600 0.104 0.000 1.052 188 K CA 0.795 57.126 56.287 0.074 0.000 0.948 188 K CB -0.738 31.798 32.500 0.060 0.000 0.728 188 K HN 0.061 nan 8.250 nan 0.000 0.448 189 L N 2.105 123.384 121.223 0.094 0.000 2.044 189 L HA -0.116 4.267 4.340 0.072 0.000 0.205 189 L C 2.227 179.157 176.870 0.100 0.000 1.075 189 L CA 1.796 56.707 54.840 0.117 0.000 0.747 189 L CB -0.498 41.621 42.059 0.099 0.000 0.903 189 L HN -0.006 nan 8.230 nan 0.000 0.435 190 K N -0.356 120.076 120.400 0.053 0.000 2.044 190 K HA -0.231 4.132 4.320 0.072 0.000 0.210 190 K C 1.938 178.559 176.600 0.035 0.000 1.049 190 K CA 1.735 58.036 56.287 0.024 0.000 0.927 190 K CB -0.301 32.210 32.500 0.018 0.000 0.713 190 K HN 0.448 nan 8.250 nan 0.000 0.443 191 A N 0.781 123.640 122.820 0.065 0.000 1.908 191 A HA -0.197 4.166 4.320 0.072 0.000 0.218 191 A C 2.017 179.667 177.584 0.110 0.000 1.181 191 A CA 1.566 53.647 52.037 0.074 0.000 0.627 191 A CB -0.825 18.224 19.000 0.081 0.000 0.818 191 A HN 0.530 nan 8.150 nan 0.000 0.445 192 F N 0.394 120.340 119.950 -0.006 0.000 2.146 192 F HA -0.075 4.498 4.527 0.076 0.000 0.298 192 F C 1.877 177.640 175.800 -0.060 0.000 1.096 192 F CA 1.447 59.448 58.000 0.001 0.000 1.275 192 F CB -0.245 38.767 39.000 0.019 0.000 1.008 192 F HN 0.130 nan 8.300 nan 0.000 0.480 193 L N -0.276 120.826 121.223 -0.200 0.000 2.141 193 L HA -0.121 4.262 4.340 0.072 0.000 0.209 193 L C 2.506 179.273 176.870 -0.171 0.000 1.094 193 L CA 1.074 55.638 54.840 -0.459 0.000 0.763 193 L CB -0.961 40.905 42.059 -0.322 0.000 0.908 193 L HN 0.226 nan 8.230 nan 0.000 0.437 194 A N -0.535 122.239 122.820 -0.077 0.000 2.238 194 A HA 0.018 4.381 4.320 0.072 0.000 0.208 194 A C 1.248 178.822 177.584 -0.017 0.000 1.177 194 A CA 0.451 52.478 52.037 -0.017 0.000 0.804 194 A CB -0.349 18.649 19.000 -0.003 0.000 0.823 194 A HN 0.428 nan 8.150 nan 0.000 0.482 195 S N -0.871 114.793 115.700 -0.060 0.000 2.610 195 S HA 0.429 4.942 4.470 0.072 0.000 0.273 195 S C -1.779 172.798 174.600 -0.038 0.000 1.274 195 S CA -1.154 57.019 58.200 -0.044 0.000 1.023 195 S CB 1.219 64.392 63.200 -0.045 0.000 0.962 195 S HN 0.016 nan 8.310 nan 0.000 0.523 196 P HA -0.180 nan 4.420 nan 0.000 0.217 196 P C 1.369 178.656 177.300 -0.021 0.000 1.148 196 P CA 1.529 64.619 63.100 -0.015 0.000 0.834 196 P CB 0.012 31.708 31.700 -0.008 0.000 0.783 197 E N -1.711 118.475 120.200 -0.022 0.000 2.118 197 E HA -0.258 4.136 4.350 0.072 0.000 0.195 197 E C 1.863 178.456 176.600 -0.012 0.000 0.992 197 E CA 1.132 57.536 56.400 0.006 0.000 0.804 197 E CB -0.485 29.247 29.700 0.053 0.000 0.741 197 E HN 0.256 nan 8.360 nan 0.000 0.458 198 Y N -0.274 119.841 120.300 -0.309 0.000 2.266 198 Y HA 0.023 4.615 4.550 0.071 0.000 0.294 198 Y C 2.049 177.859 175.900 -0.149 0.000 1.127 198 Y CA 0.958 58.866 58.100 -0.321 0.000 1.140 198 Y CB -0.120 37.946 38.460 -0.657 0.000 1.071 198 Y HN -0.107 nan 8.280 nan 0.000 0.525 199 V N 1.371 121.271 119.914 -0.024 0.000 2.407 199 V HA -0.274 3.889 4.120 0.072 0.000 0.248 199 V C 1.285 177.323 176.094 -0.094 0.000 1.055 199 V CA 2.084 64.352 62.300 -0.054 0.000 1.049 199 V CB -0.640 31.197 31.823 0.023 0.000 0.662 199 V HN 0.447 nan 8.190 nan 0.000 0.455 200 N N 0.094 118.755 118.700 -0.066 0.000 2.449 200 N HA 0.083 4.866 4.740 0.072 0.000 0.191 200 N C -0.108 175.364 175.510 -0.064 0.000 1.161 200 N CA 0.219 53.237 53.050 -0.053 0.000 0.863 200 N CB -0.010 38.461 38.487 -0.028 0.000 0.980 200 N HN 0.264 nan 8.380 nan 0.000 0.458 201 L N 2.167 123.326 121.223 -0.105 0.000 2.307 201 L HA 0.423 4.806 4.340 0.072 0.000 0.282 201 L C -1.936 174.865 176.870 -0.113 0.000 1.051 201 L CA -2.348 52.442 54.840 -0.084 0.000 0.804 201 L CB 1.107 43.131 42.059 -0.059 0.000 1.197 201 L HN -0.066 nan 8.230 nan 0.000 0.431 202 P HA 0.167 nan 4.420 nan 0.000 0.272 202 P C 1.105 178.367 177.300 -0.063 0.000 1.223 202 P CA -0.155 62.901 63.100 -0.073 0.000 0.784 202 P CB 1.114 32.780 31.700 -0.056 0.000 0.923 203 I N 0.080 120.614 120.570 -0.060 0.000 2.179 203 I HA -0.169 4.044 4.170 0.072 0.000 0.242 203 I C 1.240 177.386 176.117 0.048 0.000 1.088 203 I CA 1.552 62.842 61.300 -0.017 0.000 1.357 203 I CB -0.390 37.614 38.000 0.006 0.000 1.051 203 I HN 0.389 nan 8.210 nan 0.000 0.409 204 N N -0.098 118.607 118.700 0.009 0.000 2.619 204 N HA 0.286 5.069 4.740 0.072 0.000 0.294 204 N C 0.612 176.140 175.510 0.030 0.000 1.279 204 N CA -0.056 53.011 53.050 0.029 0.000 0.867 204 N CB 1.077 39.440 38.487 -0.206 0.000 1.329 204 N HN 0.015 nan 8.380 nan 0.000 0.557 205 G N -0.508 108.387 108.800 0.158 0.000 2.986 205 G HA2 -0.106 3.897 3.960 0.072 0.000 0.213 205 G HA3 -0.106 3.897 3.960 0.072 0.000 0.213 205 G C 0.596 175.519 174.900 0.038 0.000 1.156 205 G CA -0.062 45.081 45.100 0.071 0.000 0.763 205 G HN 0.607 nan 8.290 nan 0.000 0.547 206 N N -0.027 118.673 118.700 0.001 0.000 2.251 206 N HA 0.208 4.992 4.740 0.072 0.000 0.217 206 N C 1.417 176.840 175.510 -0.146 0.000 1.124 206 N CA 0.076 53.093 53.050 -0.055 0.000 0.843 206 N CB 0.021 38.484 38.487 -0.041 0.000 1.024 206 N HN 0.274 nan 8.380 nan 0.000 0.501 207 G N -0.097 108.614 108.800 -0.149 0.000 2.168 207 G HA2 -0.322 3.681 3.960 0.072 0.000 0.263 207 G HA3 -0.322 3.681 3.960 0.072 0.000 0.263 207 G C -0.224 174.529 174.900 -0.245 0.000 0.977 207 G CA 0.572 45.575 45.100 -0.161 0.000 0.659 207 G HN 0.524 nan 8.290 nan 0.000 0.533 208 K N -0.014 120.176 120.400 -0.351 0.000 2.185 208 K HA 0.730 5.093 4.320 0.072 0.000 0.240 208 K C 0.405 176.770 176.600 -0.392 0.000 0.983 208 K CA -0.317 55.660 56.287 -0.516 0.000 0.873 208 K CB 1.447 33.456 32.500 -0.817 0.000 1.118 208 K HN 0.653 nan 8.250 nan 0.000 0.441 209 Q N 0.000 119.601 119.800 -0.332 0.000 2.315 209 Q HA 0.000 4.383 4.340 0.072 0.000 0.214 209 Q CA 0.000 55.755 55.803 -0.080 0.000 1.022 209 Q CB 0.000 28.713 28.738 -0.041 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481