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 1mwu_1_B DATA FIRST_RESID 27 DATA SEQUENCE DKEINNTIDA IEDKNFKQVY KDSSYISKSD NGEVEMTERP IKIYNSLGVK DATA SEQUENCE DINIQDRKIK KVXXXKKRVD AQYKIKTNYG NIDRNVQFNF VKEDGMWKLD DATA SEQUENCE WDHSVIIPGM QKDQSIHIEN LKSERGKILD RNNVELANTG TAYEIGIVPK DATA SEQUENCE NVSKKDYKAI AKELSISEDY IKQQMDQNWV QDDTFVPLKT VKKMDEYLSD DATA SEQUENCE FAKKFHLTTN ETESRNYPLE KATSHLLGYV GPINSEELKQ KEYKGYKDDA DATA SEQUENCE VIGKKGLEKL YDKKLQHEDG YRVTIVDDNS NTIAHTLIEK KKKDGKDIQL DATA SEQUENCE TIDAKVQKSI YNNMKNDYGS GTAIHPQTGE LLALVSTPSY DVYPFMYGMS DATA SEQUENCE NEEYNKLTED KKEPLLNKFQ ITTSPGXTQK ILTAMIGLNN KTLDDKTSYK DATA SEQUENCE IDGKGWQKDK SWGXXNVTRY EVVNGNIDLK QAIESSDNIF FARVALELGS DATA SEQUENCE KKFEKGMKKL GVGEDIPSDY PFYNAQIXXX XXDNEILLAD SGYGQGEILI DATA SEQUENCE NPVQILSIYS ALENNGNINA PHLLKDTKNK VWKKNIISKE NINLLTDGMQ DATA SEQUENCE QVVNKTHKED IYRSYANLIG KSXXXXXXXX XXXXXXXIGW FISYDKDNPN DATA SEQUENCE MMMAINVXXX XXXXXASYNA KISGKVYDEL YENGNKKYDI DE 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 27 D HA 0.000 nan 4.640 nan 0.000 0.175 27 D C 0.000 176.254 176.300 -0.077 0.000 2.045 27 D CA 0.000 53.952 54.000 -0.081 0.000 0.868 27 D CB 0.000 40.706 40.800 -0.156 0.000 0.688 28 K N 1.250 121.625 120.400 -0.042 0.000 2.366 28 K HA -0.221 4.098 4.320 -0.002 0.000 0.202 28 K C 1.703 178.285 176.600 -0.029 0.000 1.045 28 K CA 1.857 58.125 56.287 -0.033 0.000 0.934 28 K CB 0.410 32.900 32.500 -0.015 0.000 0.746 28 K HN 0.520 nan 8.250 nan 0.000 0.470 29 E N 0.249 120.435 120.200 -0.023 0.000 2.014 29 E HA -0.170 4.179 4.350 -0.002 0.000 0.190 29 E C 2.021 178.598 176.600 -0.038 0.000 0.980 29 E CA 0.986 57.386 56.400 0.001 0.000 0.807 29 E CB -0.546 29.186 29.700 0.053 0.000 0.770 29 E HN 0.250 nan 8.360 nan 0.000 0.451 30 I N 1.793 122.272 120.570 -0.151 0.000 2.248 30 I HA -0.276 3.892 4.170 -0.002 0.000 0.248 30 I C 1.803 177.807 176.117 -0.188 0.000 1.107 30 I CA 1.457 62.550 61.300 -0.345 0.000 1.373 30 I CB -0.449 37.112 38.000 -0.731 0.000 1.055 30 I HN 0.180 nan 8.210 nan 0.000 0.418 31 N N 0.737 119.353 118.700 -0.140 0.000 2.270 31 N HA -0.125 4.614 4.740 -0.002 0.000 0.181 31 N C 1.492 176.973 175.510 -0.048 0.000 1.016 31 N CA 1.002 54.000 53.050 -0.087 0.000 0.870 31 N CB -0.306 38.137 38.487 -0.073 0.000 0.979 31 N HN 0.355 nan 8.380 nan 0.000 0.431 32 N N -0.755 117.927 118.700 -0.029 0.000 2.120 32 N HA -0.110 4.629 4.740 -0.002 0.000 0.188 32 N C 1.176 176.691 175.510 0.008 0.000 1.024 32 N CA 1.270 54.316 53.050 -0.005 0.000 0.852 32 N CB 0.003 38.495 38.487 0.009 0.000 1.003 32 N HN 0.190 nan 8.380 nan 0.000 0.424 33 T N 1.603 116.178 114.554 0.034 0.000 2.643 33 T HA -0.049 4.299 4.350 -0.002 0.000 0.264 33 T C 2.007 176.703 174.700 -0.007 0.000 1.045 33 T CA 0.770 62.909 62.100 0.065 0.000 1.155 33 T CB -0.189 68.798 68.868 0.199 0.000 0.863 33 T HN 0.159 nan 8.240 nan 0.000 0.420 34 I N 1.253 121.793 120.570 -0.050 0.000 2.151 34 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 34 I C 2.230 178.276 176.117 -0.119 0.000 1.080 34 I CA 1.467 62.660 61.300 -0.179 0.000 1.339 34 I CB -0.527 37.370 38.000 -0.171 0.000 1.039 34 I HN 0.185 nan 8.210 nan 0.000 0.409 35 D N 1.017 121.379 120.400 -0.063 0.000 2.182 35 D HA -0.169 4.469 4.640 -0.002 0.000 0.201 35 D C 2.195 178.480 176.300 -0.026 0.000 0.986 35 D CA 1.451 55.428 54.000 -0.040 0.000 0.847 35 D CB -0.122 40.663 40.800 -0.025 0.000 0.942 35 D HN 0.383 nan 8.370 nan 0.000 0.467 36 A N 0.309 123.119 122.820 -0.017 0.000 1.898 36 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 36 A C 2.262 179.858 177.584 0.019 0.000 1.181 36 A CA 0.860 52.898 52.037 0.002 0.000 0.620 36 A CB -0.667 18.347 19.000 0.024 0.000 0.819 36 A HN 0.212 nan 8.150 nan 0.000 0.442 37 I N -0.267 120.311 120.570 0.013 0.000 2.163 37 I HA -0.307 3.862 4.170 -0.002 0.000 0.243 37 I C 2.469 178.650 176.117 0.107 0.000 1.085 37 I CA 1.834 63.179 61.300 0.074 0.000 1.347 37 I CB -0.584 37.364 38.000 -0.087 0.000 1.044 37 I HN 0.441 nan 8.210 nan 0.000 0.408 38 E N 0.615 120.828 120.200 0.020 0.000 2.110 38 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 38 E C 1.319 177.952 176.600 0.056 0.000 0.988 38 E CA 1.217 57.643 56.400 0.043 0.000 0.804 38 E CB -0.082 29.618 29.700 0.000 0.000 0.745 38 E HN 0.527 nan 8.360 nan 0.000 0.458 39 D N 0.054 120.465 120.400 0.019 0.000 2.349 39 D HA -0.002 4.637 4.640 -0.002 0.000 0.215 39 D C -0.012 176.243 176.300 -0.075 0.000 1.016 39 D CA 0.291 54.282 54.000 -0.015 0.000 0.870 39 D CB 0.330 41.112 40.800 -0.029 0.000 0.917 39 D HN 0.073 nan 8.370 nan 0.000 0.524 40 K N 0.144 120.498 120.400 -0.076 0.000 3.192 40 K HA -0.171 4.147 4.320 -0.002 0.000 0.278 40 K C -0.579 175.553 176.600 -0.780 0.000 1.164 40 K CA 0.222 56.254 56.287 -0.426 0.000 0.816 40 K CB -2.480 29.796 32.500 -0.374 0.000 1.256 40 K HN 0.257 nan 8.250 nan 0.000 0.497 41 N N 1.059 119.576 118.700 -0.305 0.000 3.178 41 N HA 0.126 4.865 4.740 -0.002 0.000 0.300 41 N C 0.795 176.281 175.510 -0.040 0.000 1.242 41 N CA -0.416 52.521 53.050 -0.189 0.000 1.192 41 N CB -0.090 38.360 38.487 -0.061 0.000 1.463 41 N HN 0.190 nan 8.380 nan 0.000 0.539 42 F N 0.890 120.866 119.950 0.043 0.000 2.063 42 F HA -0.286 4.240 4.527 -0.002 0.000 0.298 42 F C 2.309 178.132 175.800 0.039 0.000 1.109 42 F CA 0.588 58.605 58.000 0.029 0.000 1.212 42 F CB -0.038 38.945 39.000 -0.029 0.000 0.973 42 F HN 0.199 nan 8.300 nan 0.000 0.480 43 K N 0.531 121.050 120.400 0.199 0.000 2.063 43 K HA -0.248 4.071 4.320 -0.002 0.000 0.208 43 K C 1.929 178.635 176.600 0.177 0.000 1.048 43 K CA 1.445 57.828 56.287 0.160 0.000 0.928 43 K CB -0.791 31.764 32.500 0.091 0.000 0.713 43 K HN 0.437 nan 8.250 nan 0.000 0.442 44 Q N 0.769 120.639 119.800 0.117 0.000 2.079 44 Q HA -0.097 4.242 4.340 -0.002 0.000 0.200 44 Q C 1.998 178.061 176.000 0.105 0.000 0.974 44 Q CA 1.137 56.993 55.803 0.088 0.000 0.840 44 Q CB 0.185 28.954 28.738 0.051 0.000 0.898 44 Q HN 0.025 nan 8.270 nan 0.000 0.430 45 V N 0.654 120.656 119.914 0.146 0.000 2.332 45 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 45 V C 2.091 178.268 176.094 0.140 0.000 1.055 45 V CA 2.039 64.438 62.300 0.165 0.000 1.038 45 V CB -0.959 31.020 31.823 0.261 0.000 0.651 45 V HN 0.501 nan 8.190 nan 0.000 0.450 46 Y N 1.556 121.852 120.300 -0.006 0.000 2.181 46 Y HA -0.187 4.362 4.550 -0.002 0.000 0.288 46 Y C 2.409 178.274 175.900 -0.059 0.000 1.146 46 Y CA 1.605 59.640 58.100 -0.109 0.000 1.164 46 Y CB -0.196 38.184 38.460 -0.133 0.000 0.982 46 Y HN 0.059 nan 8.280 nan 0.000 0.515 47 K N 0.153 120.482 120.400 -0.119 0.000 2.362 47 K HA -0.086 4.233 4.320 -0.002 0.000 0.200 47 K C 0.693 177.224 176.600 -0.114 0.000 1.046 47 K CA 1.165 57.341 56.287 -0.185 0.000 0.952 47 K CB -0.249 32.233 32.500 -0.030 0.000 0.753 47 K HN 0.490 nan 8.250 nan 0.000 0.466 48 D N 0.233 120.610 120.400 -0.038 0.000 2.340 48 D HA 0.055 4.694 4.640 -0.002 0.000 0.217 48 D C -0.085 176.235 176.300 0.034 0.000 1.081 48 D CA 0.129 54.146 54.000 0.029 0.000 0.842 48 D CB 0.475 41.327 40.800 0.087 0.000 0.934 48 D HN -0.130 nan 8.370 nan 0.000 0.511 49 S N 0.287 115.961 115.700 -0.043 0.000 2.616 49 S HA 0.312 4.781 4.470 -0.002 0.000 0.277 49 S C 0.494 175.083 174.600 -0.019 0.000 1.234 49 S CA -0.776 57.415 58.200 -0.014 0.000 1.028 49 S CB 1.635 64.823 63.200 -0.020 0.000 0.988 49 S HN 0.244 nan 8.310 nan 0.000 0.522 50 S N 1.484 117.207 115.700 0.038 0.000 2.566 50 S HA -0.009 4.460 4.470 -0.002 0.000 0.280 50 S C 0.834 175.465 174.600 0.053 0.000 1.343 50 S CA -0.237 58.008 58.200 0.074 0.000 1.036 50 S CB -0.133 63.128 63.200 0.102 0.000 0.866 50 S HN 0.746 nan 8.310 nan 0.000 0.526 51 Y N 2.934 123.222 120.300 -0.021 0.000 2.128 51 Y HA -0.166 4.383 4.550 -0.002 0.000 0.284 51 Y C 1.803 177.697 175.900 -0.010 0.000 1.154 51 Y CA 1.959 60.039 58.100 -0.033 0.000 1.149 51 Y CB -0.346 38.100 38.460 -0.023 0.000 0.976 51 Y HN 0.743 nan 8.280 nan 0.000 0.505 52 I N -0.238 120.435 120.570 0.173 0.000 2.142 52 I HA -0.337 3.832 4.170 -0.002 0.000 0.240 52 I C 2.674 178.800 176.117 0.014 0.000 1.078 52 I CA 1.694 63.054 61.300 0.100 0.000 1.343 52 I CB -0.665 37.423 38.000 0.147 0.000 1.046 52 I HN 0.376 nan 8.210 nan 0.000 0.405 53 S N 0.860 116.590 115.700 0.049 0.000 2.399 53 S HA -0.195 4.274 4.470 -0.002 0.000 0.231 53 S C 1.890 176.496 174.600 0.009 0.000 1.022 53 S CA 0.953 59.204 58.200 0.085 0.000 0.983 53 S CB -0.427 62.873 63.200 0.167 0.000 0.803 53 S HN 0.411 nan 8.310 nan 0.000 0.480 54 K N 1.163 121.507 120.400 -0.093 0.000 2.155 54 K HA 0.078 4.397 4.320 -0.002 0.000 0.203 54 K C 2.431 178.958 176.600 -0.122 0.000 1.052 54 K CA 1.225 57.433 56.287 -0.132 0.000 0.948 54 K CB -0.263 32.074 32.500 -0.272 0.000 0.728 54 K HN 0.400 nan 8.250 nan 0.000 0.448 55 S N 1.553 117.139 115.700 -0.191 0.000 2.355 55 S HA -0.120 4.349 4.470 -0.002 0.000 0.222 55 S C 1.483 176.045 174.600 -0.063 0.000 1.031 55 S CA 1.238 59.338 58.200 -0.167 0.000 0.993 55 S CB -0.207 62.866 63.200 -0.211 0.000 0.859 55 S HN 0.270 nan 8.310 nan 0.000 0.453 56 D N 1.486 121.875 120.400 -0.018 0.000 2.117 56 D HA -0.040 4.599 4.640 -0.002 0.000 0.197 56 D C 1.660 177.981 176.300 0.035 0.000 0.987 56 D CA 0.917 54.934 54.000 0.029 0.000 0.829 56 D CB -0.314 40.529 40.800 0.072 0.000 0.961 56 D HN 0.362 nan 8.370 nan 0.000 0.460 57 N N 0.126 118.837 118.700 0.018 0.000 2.305 57 N HA 0.066 4.805 4.740 -0.002 0.000 0.179 57 N C 1.237 176.684 175.510 -0.105 0.000 1.019 57 N CA 0.945 53.986 53.050 -0.016 0.000 0.869 57 N CB 0.844 39.276 38.487 -0.092 0.000 1.000 57 N HN 0.181 nan 8.380 nan 0.000 0.431 58 G N 1.373 110.098 108.800 -0.125 0.000 2.705 58 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.686 58 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.686 58 G C 0.230 174.968 174.900 -0.270 0.000 1.285 58 G CA -0.066 44.950 45.100 -0.139 0.000 0.800 58 G HN 0.217 nan 8.290 nan 0.000 0.611 59 E N -0.400 119.585 120.200 -0.360 0.000 2.072 59 E HA -0.079 4.269 4.350 -0.002 0.000 0.191 59 E C 2.707 178.989 176.600 -0.530 0.000 0.985 59 E CA 1.606 57.548 56.400 -0.763 0.000 0.801 59 E CB -0.071 29.088 29.700 -0.902 0.000 0.750 59 E HN 0.490 nan 8.360 nan 0.000 0.452 60 V N 1.172 120.886 119.914 -0.333 0.000 2.255 60 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 60 V C 2.404 178.352 176.094 -0.242 0.000 1.051 60 V CA 2.310 64.465 62.300 -0.241 0.000 1.018 60 V CB -0.593 31.137 31.823 -0.154 0.000 0.641 60 V HN 0.312 nan 8.190 nan 0.000 0.445 61 E N -0.173 119.888 120.200 -0.231 0.000 2.110 61 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 61 E C 2.061 178.455 176.600 -0.343 0.000 0.988 61 E CA 1.700 57.984 56.400 -0.192 0.000 0.804 61 E CB -0.261 29.376 29.700 -0.105 0.000 0.745 61 E HN 0.586 nan 8.360 nan 0.000 0.458 62 M N -0.826 118.429 119.600 -0.575 0.000 2.334 62 M HA -0.004 4.475 4.480 -0.002 0.000 0.266 62 M C 1.842 177.842 176.300 -0.500 0.000 1.082 62 M CA 1.706 56.522 55.300 -0.808 0.000 1.141 62 M CB 0.246 32.212 32.600 -1.057 0.000 1.380 62 M HN 0.253 nan 8.290 nan 0.000 0.440 63 T N -3.759 110.539 114.554 -0.425 0.000 2.969 63 T HA 0.209 4.558 4.350 -0.002 0.000 0.250 63 T C 1.381 175.945 174.700 -0.227 0.000 1.021 63 T CA -0.017 61.919 62.100 -0.273 0.000 1.003 63 T CB 0.203 68.944 68.868 -0.211 0.000 1.040 63 T HN 0.272 nan 8.240 nan 0.000 0.492 64 E N 0.930 120.987 120.200 -0.239 0.000 2.175 64 E HA 0.234 4.583 4.350 -0.002 0.000 0.195 64 E C 2.329 178.822 176.600 -0.178 0.000 0.934 64 E CA -0.161 56.147 56.400 -0.154 0.000 0.870 64 E CB 0.098 29.729 29.700 -0.115 0.000 0.838 64 E HN 0.243 nan 8.360 nan 0.000 0.474 65 R N 1.103 121.488 120.500 -0.191 0.000 2.103 65 R HA -0.120 4.219 4.340 -0.002 0.000 0.242 65 R C -0.774 175.387 176.300 -0.232 0.000 1.142 65 R CA 1.660 57.673 56.100 -0.145 0.000 0.960 65 R CB -0.844 29.409 30.300 -0.078 0.000 0.858 65 R HN 0.054 nan 8.270 nan 0.000 0.439 66 P HA -0.175 nan 4.420 nan 0.000 0.215 66 P C 1.168 178.116 177.300 -0.586 0.000 1.157 66 P CA 1.458 64.075 63.100 -0.805 0.000 0.874 66 P CB -0.069 30.650 31.700 -1.635 0.000 0.790 67 I N -0.587 119.803 120.570 -0.301 0.000 2.118 67 I HA -0.310 3.859 4.170 -0.002 0.000 0.241 67 I C 2.242 178.402 176.117 0.071 0.000 1.070 67 I CA 1.811 63.171 61.300 0.101 0.000 1.327 67 I CB -0.602 37.494 38.000 0.161 0.000 1.034 67 I HN -0.055 nan 8.210 nan 0.000 0.405 68 K N 0.579 120.985 120.400 0.011 0.000 2.097 68 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 68 K C 2.051 178.691 176.600 0.066 0.000 1.049 68 K CA 1.332 57.642 56.287 0.039 0.000 0.933 68 K CB -0.118 32.390 32.500 0.013 0.000 0.717 68 K HN 0.325 nan 8.250 nan 0.000 0.442 69 I N -0.107 120.489 120.570 0.044 0.000 2.133 69 I HA -0.293 3.876 4.170 -0.002 0.000 0.238 69 I C 2.037 178.310 176.117 0.260 0.000 1.074 69 I CA 1.477 62.844 61.300 0.112 0.000 1.342 69 I CB -0.422 37.626 38.000 0.080 0.000 1.053 69 I HN 0.221 nan 8.210 nan 0.000 0.404 70 Y N 0.850 121.205 120.300 0.091 0.000 2.256 70 Y HA -0.265 4.284 4.550 -0.002 0.000 0.288 70 Y C 2.561 178.526 175.900 0.108 0.000 1.155 70 Y CA 0.463 58.636 58.100 0.121 0.000 1.203 70 Y CB -0.306 38.273 38.460 0.197 0.000 0.980 70 Y HN 0.331 nan 8.280 nan 0.000 0.530 71 N N -0.084 118.774 118.700 0.263 0.000 2.216 71 N HA -0.133 4.606 4.740 -0.002 0.000 0.183 71 N C 2.000 177.593 175.510 0.139 0.000 1.017 71 N CA 1.538 54.691 53.050 0.173 0.000 0.861 71 N CB -0.322 38.246 38.487 0.136 0.000 0.986 71 N HN 0.332 nan 8.380 nan 0.000 0.428 72 S N 0.304 116.084 115.700 0.132 0.000 2.453 72 S HA 0.044 4.513 4.470 -0.002 0.000 0.231 72 S C 1.927 176.613 174.600 0.144 0.000 1.005 72 S CA 0.455 58.721 58.200 0.111 0.000 0.949 72 S CB -0.279 62.967 63.200 0.076 0.000 0.774 72 S HN 0.209 nan 8.310 nan 0.000 0.510 73 L N 0.708 122.022 121.223 0.152 0.000 2.529 73 L HA 0.326 4.665 4.340 -0.002 0.000 0.223 73 L C 1.636 178.626 176.870 0.201 0.000 1.113 73 L CA 0.371 55.317 54.840 0.177 0.000 0.861 73 L CB -0.362 41.757 42.059 0.100 0.000 1.012 73 L HN 0.574 nan 8.230 nan 0.000 0.461 74 G N 1.025 109.912 108.800 0.145 0.000 2.246 74 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.273 74 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.273 74 G C 0.206 175.143 174.900 0.061 0.000 1.055 74 G CA 0.116 45.273 45.100 0.093 0.000 0.851 74 G HN 0.083 nan 8.290 nan 0.000 0.500 75 V N -0.527 119.415 119.914 0.046 0.000 2.720 75 V HA 0.109 4.228 4.120 -0.002 0.000 0.307 75 V C 1.519 177.610 176.094 -0.005 0.000 1.071 75 V CA 1.675 63.949 62.300 -0.044 0.000 1.199 75 V CB 1.206 32.883 31.823 -0.244 0.000 0.900 75 V HN 0.585 nan 8.190 nan 0.000 0.494 76 K N 1.829 122.220 120.400 -0.015 0.000 2.362 76 K HA 0.243 4.562 4.320 -0.002 0.000 0.203 76 K C -0.133 176.470 176.600 0.005 0.000 1.198 76 K CA 0.024 56.315 56.287 0.005 0.000 0.908 76 K CB 0.526 33.030 32.500 0.007 0.000 1.236 76 K HN 0.756 nan 8.250 nan 0.000 0.487 77 D N 0.022 120.422 120.400 -0.001 0.000 2.896 77 D HA 0.407 5.046 4.640 -0.002 0.000 0.241 77 D C -1.466 174.848 176.300 0.023 0.000 1.188 77 D CA -0.437 53.571 54.000 0.013 0.000 0.879 77 D CB 1.507 42.318 40.800 0.017 0.000 1.553 77 D HN -0.070 nan 8.370 nan 0.000 0.515 78 I N 2.613 123.212 120.570 0.049 0.000 2.603 78 I HA 0.461 4.630 4.170 -0.002 0.000 0.300 78 I C -0.484 175.688 176.117 0.091 0.000 1.017 78 I CA -0.857 60.505 61.300 0.104 0.000 1.098 78 I CB 1.778 39.878 38.000 0.166 0.000 1.279 78 I HN 0.237 nan 8.210 nan 0.000 0.437 79 N N 6.615 125.386 118.700 0.118 0.000 2.594 79 N HA 0.401 5.140 4.740 -0.002 0.000 0.280 79 N C -1.104 174.448 175.510 0.071 0.000 1.156 79 N CA -0.289 52.803 53.050 0.071 0.000 0.831 79 N CB 2.128 40.650 38.487 0.058 0.000 1.379 79 N HN 0.443 nan 8.380 nan 0.000 0.536 80 I N 2.555 123.123 120.570 -0.003 0.000 2.287 80 I HA 0.194 4.363 4.170 -0.002 0.000 0.290 80 I C 0.350 176.477 176.117 0.016 0.000 1.069 80 I CA -0.062 61.225 61.300 -0.022 0.000 1.237 80 I CB 0.430 38.359 38.000 -0.119 0.000 1.418 80 I HN 0.198 nan 8.210 nan 0.000 0.481 81 Q N 3.819 123.642 119.800 0.038 0.000 2.633 81 Q HA 0.293 4.632 4.340 -0.002 0.000 0.292 81 Q C -0.372 175.645 176.000 0.029 0.000 1.089 81 Q CA -0.987 54.833 55.803 0.027 0.000 0.811 81 Q CB 1.755 30.508 28.738 0.025 0.000 1.472 81 Q HN 0.464 nan 8.270 nan 0.000 0.464 82 D N 0.920 121.330 120.400 0.017 0.000 2.746 82 D HA -0.153 4.486 4.640 -0.002 0.000 0.241 82 D C -1.174 175.134 176.300 0.014 0.000 1.140 82 D CA 0.589 54.596 54.000 0.012 0.000 0.707 82 D CB -0.171 40.637 40.800 0.013 0.000 1.034 82 D HN 0.450 nan 8.370 nan 0.000 0.423 83 R N 1.467 121.974 120.500 0.012 0.000 2.202 83 R HA 0.362 4.701 4.340 -0.002 0.000 0.334 83 R C 0.065 176.362 176.300 -0.005 0.000 1.036 83 R CA -0.507 55.604 56.100 0.017 0.000 0.878 83 R CB 0.839 31.150 30.300 0.018 0.000 1.067 83 R HN -0.086 nan 8.270 nan 0.000 0.457 84 K N 3.507 123.904 120.400 -0.004 0.000 2.334 84 K HA 0.332 4.651 4.320 -0.002 0.000 0.265 84 K C -0.382 176.199 176.600 -0.032 0.000 1.039 84 K CA -0.063 56.212 56.287 -0.020 0.000 0.920 84 K CB 1.046 33.536 32.500 -0.016 0.000 1.160 84 K HN 0.441 nan 8.250 nan 0.000 0.451 85 I N 2.701 123.234 120.570 -0.061 0.000 2.342 85 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 85 I C 0.435 176.494 176.117 -0.096 0.000 1.010 85 I CA -0.417 60.821 61.300 -0.103 0.000 1.308 85 I CB 0.986 38.883 38.000 -0.172 0.000 1.400 85 I HN 0.470 nan 8.210 nan 0.000 0.488 86 K N 6.622 126.966 120.400 -0.093 0.000 2.197 86 K HA 0.702 5.021 4.320 -0.002 0.000 0.247 86 K C -1.304 175.243 176.600 -0.088 0.000 1.077 86 K CA -0.735 55.511 56.287 -0.068 0.000 0.882 86 K CB 2.595 35.076 32.500 -0.032 0.000 1.396 86 K HN 0.730 nan 8.250 nan 0.000 0.482 87 K N -1.127 119.251 120.400 -0.038 0.000 2.672 87 K HA 0.476 4.795 4.320 -0.002 0.000 0.295 87 K C -1.258 175.370 176.600 0.046 0.000 1.042 87 K CA -0.986 55.297 56.287 -0.007 0.000 0.869 87 K CB 1.364 33.857 32.500 -0.012 0.000 1.541 87 K HN 0.349 nan 8.250 nan 0.000 0.396 93 K N 2.243 122.635 120.400 -0.013 0.000 2.298 93 K HA 0.275 4.594 4.320 -0.002 0.000 0.280 93 K C -0.178 176.403 176.600 -0.032 0.000 1.032 93 K CA -0.479 55.630 56.287 -0.296 0.000 0.958 93 K CB 0.873 32.773 32.500 -1.000 0.000 0.978 93 K HN 0.313 nan 8.250 nan 0.000 0.472 94 R N 3.314 123.802 120.500 -0.019 0.000 2.476 94 R HA 0.268 4.607 4.340 -0.002 0.000 0.305 94 R C -1.597 174.728 176.300 0.043 0.000 0.965 94 R CA -0.552 55.588 56.100 0.067 0.000 0.867 94 R CB 1.227 31.554 30.300 0.047 0.000 1.176 94 R HN 0.352 nan 8.270 nan 0.000 0.447 95 V N 4.350 124.341 119.914 0.129 0.000 2.427 95 V HA 0.374 4.493 4.120 -0.002 0.000 0.286 95 V C -0.105 176.027 176.094 0.064 0.000 1.034 95 V CA -0.682 61.680 62.300 0.104 0.000 0.893 95 V CB 1.825 33.780 31.823 0.220 0.000 0.982 95 V HN 0.638 nan 8.190 nan 0.000 0.452 96 D N 3.491 123.902 120.400 0.017 0.000 2.408 96 D HA 0.751 5.390 4.640 -0.002 0.000 0.243 96 D C -0.118 176.177 176.300 -0.008 0.000 1.075 96 D CA 0.132 54.118 54.000 -0.024 0.000 0.832 96 D CB 2.438 43.223 40.800 -0.025 0.000 1.162 96 D HN 0.758 nan 8.370 nan 0.000 0.515 97 A N 2.176 124.980 122.820 -0.027 0.000 2.533 97 A HA 0.572 4.891 4.320 -0.002 0.000 0.293 97 A C -1.315 176.275 177.584 0.010 0.000 1.228 97 A CA -0.630 51.416 52.037 0.014 0.000 0.689 97 A CB 1.761 20.809 19.000 0.081 0.000 1.303 97 A HN 0.313 nan 8.150 nan 0.000 0.444 98 Q N 0.339 120.166 119.800 0.045 0.000 2.394 98 Q HA 0.439 4.778 4.340 -0.002 0.000 0.259 98 Q C -1.848 174.237 176.000 0.141 0.000 1.021 98 Q CA -0.068 55.774 55.803 0.066 0.000 0.805 98 Q CB 0.632 29.398 28.738 0.047 0.000 1.226 98 Q HN 0.594 nan 8.270 nan 0.000 0.476 99 Y N 3.817 124.123 120.300 0.011 0.000 2.452 99 Y HA 0.305 4.854 4.550 -0.002 0.000 0.348 99 Y C -0.464 175.450 175.900 0.023 0.000 0.985 99 Y CA -0.627 57.502 58.100 0.048 0.000 1.214 99 Y CB 0.639 39.125 38.460 0.043 0.000 1.136 99 Y HN 0.360 nan 8.280 nan 0.000 0.523 100 K N 7.749 128.371 120.400 0.371 0.000 2.274 100 K HA 0.525 4.844 4.320 -0.002 0.000 0.262 100 K C -1.207 175.493 176.600 0.167 0.000 0.961 100 K CA -0.502 55.892 56.287 0.178 0.000 0.833 100 K CB 1.923 34.490 32.500 0.112 0.000 1.102 100 K HN 0.610 nan 8.250 nan 0.000 0.436 101 I N 2.839 123.433 120.570 0.040 0.000 2.498 101 I HA 0.300 4.469 4.170 -0.002 0.000 0.290 101 I C -0.745 175.360 176.117 -0.020 0.000 1.032 101 I CA -1.182 60.109 61.300 -0.014 0.000 1.073 101 I CB 1.922 39.838 38.000 -0.140 0.000 1.251 101 I HN 0.252 nan 8.210 nan 0.000 0.426 102 K N 3.987 124.378 120.400 -0.016 0.000 2.213 102 K HA 0.621 4.939 4.320 -0.002 0.000 0.270 102 K C -0.209 176.387 176.600 -0.007 0.000 1.002 102 K CA -0.410 55.876 56.287 -0.001 0.000 0.868 102 K CB 1.736 34.241 32.500 0.008 0.000 1.093 102 K HN 0.761 nan 8.250 nan 0.000 0.454 103 T N -1.527 113.041 114.554 0.024 0.000 2.831 103 T HA 0.363 4.711 4.350 -0.002 0.000 0.287 103 T C 0.552 175.278 174.700 0.044 0.000 1.070 103 T CA -0.855 61.276 62.100 0.051 0.000 1.010 103 T CB 0.921 69.856 68.868 0.113 0.000 1.264 103 T HN 0.272 nan 8.240 nan 0.000 0.532 104 N N -0.468 118.242 118.700 0.016 0.000 2.396 104 N HA 0.005 4.744 4.740 -0.002 0.000 0.180 104 N C 0.950 176.319 175.510 -0.234 0.000 1.028 104 N CA 1.000 53.964 53.050 -0.143 0.000 0.893 104 N CB -0.437 37.885 38.487 -0.276 0.000 0.967 104 N HN 0.614 nan 8.380 nan 0.000 0.440 105 Y N 0.015 120.279 120.300 -0.060 0.000 2.511 105 Y HA 0.311 4.860 4.550 -0.002 0.000 0.279 105 Y C 1.760 177.743 175.900 0.138 0.000 1.157 105 Y CA 0.285 58.357 58.100 -0.047 0.000 1.300 105 Y CB 0.249 38.648 38.460 -0.103 0.000 1.052 105 Y HN 0.034 nan 8.280 nan 0.000 0.529 106 G N -0.384 108.531 108.800 0.191 0.000 2.278 106 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.265 106 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.265 106 G C -1.749 173.206 174.900 0.091 0.000 1.329 106 G CA -1.145 44.040 45.100 0.142 0.000 1.017 106 G HN -0.023 nan 8.290 nan 0.000 0.472 107 N N 0.296 119.035 118.700 0.065 0.000 2.372 107 N HA 0.557 5.296 4.740 -0.002 0.000 0.285 107 N C -0.521 175.000 175.510 0.019 0.000 1.008 107 N CA -0.414 52.657 53.050 0.035 0.000 0.880 107 N CB 1.879 40.382 38.487 0.028 0.000 1.239 107 N HN 0.536 nan 8.380 nan 0.000 0.484 108 I N 1.135 121.700 120.570 -0.008 0.000 2.297 108 I HA 0.123 4.292 4.170 -0.002 0.000 0.291 108 I C -0.055 176.037 176.117 -0.041 0.000 1.033 108 I CA -0.317 60.958 61.300 -0.042 0.000 1.253 108 I CB 0.545 38.489 38.000 -0.094 0.000 1.396 108 I HN 0.268 nan 8.210 nan 0.000 0.476 109 D N 7.874 128.258 120.400 -0.027 0.000 2.454 109 D HA 0.433 5.072 4.640 -0.002 0.000 0.247 109 D C -0.506 175.780 176.300 -0.023 0.000 1.129 109 D CA -0.386 53.610 54.000 -0.007 0.000 0.877 109 D CB 0.792 41.597 40.800 0.008 0.000 1.082 109 D HN 0.434 nan 8.370 nan 0.000 0.537 110 R N 1.884 122.368 120.500 -0.028 0.000 2.855 110 R HA 0.483 4.822 4.340 -0.002 0.000 0.266 110 R C -0.291 176.004 176.300 -0.009 0.000 1.034 110 R CA -1.080 54.991 56.100 -0.049 0.000 0.944 110 R CB 1.382 31.610 30.300 -0.120 0.000 1.219 110 R HN 0.366 nan 8.270 nan 0.000 0.474 111 N N 0.702 119.381 118.700 -0.035 0.000 2.430 111 N HA 0.374 5.113 4.740 -0.002 0.000 0.292 111 N C -0.363 175.096 175.510 -0.085 0.000 1.051 111 N CA -0.537 52.494 53.050 -0.032 0.000 0.917 111 N CB 1.936 40.400 38.487 -0.038 0.000 1.164 111 N HN 0.329 nan 8.380 nan 0.000 0.484 112 V N -1.087 118.745 119.914 -0.136 0.000 3.113 112 V HA 0.590 4.709 4.120 -0.002 0.000 0.316 112 V C -0.538 175.291 176.094 -0.442 0.000 1.125 112 V CA -1.010 61.104 62.300 -0.309 0.000 1.026 112 V CB 1.657 33.222 31.823 -0.429 0.000 1.080 112 V HN 0.646 nan 8.190 nan 0.000 0.444 113 Q N 1.015 120.515 119.800 -0.500 0.000 2.320 113 Q HA 0.555 4.894 4.340 -0.002 0.000 0.268 113 Q C -1.874 173.897 176.000 -0.382 0.000 1.023 113 Q CA -0.096 55.494 55.803 -0.355 0.000 0.744 113 Q CB 2.207 30.847 28.738 -0.162 0.000 1.246 113 Q HN 0.759 nan 8.270 nan 0.000 0.462 114 F N 2.077 122.040 119.950 0.021 0.000 2.385 114 F HA 0.354 4.880 4.527 -0.002 0.000 0.360 114 F C 0.139 175.955 175.800 0.026 0.000 1.122 114 F CA -0.964 57.022 58.000 -0.023 0.000 1.090 114 F CB 0.975 40.008 39.000 0.055 0.000 1.150 114 F HN 0.389 nan 8.300 nan 0.000 0.472 115 N N 3.386 122.137 118.700 0.085 0.000 2.438 115 N HA 0.517 5.256 4.740 -0.002 0.000 0.282 115 N C -1.133 174.380 175.510 0.004 0.000 1.037 115 N CA -0.400 52.715 53.050 0.110 0.000 0.942 115 N CB 1.121 39.651 38.487 0.072 0.000 1.136 115 N HN 0.263 nan 8.380 nan 0.000 0.481 116 F N 0.205 120.220 119.950 0.109 0.000 2.572 116 F HA 0.726 5.252 4.527 -0.002 0.000 0.342 116 F C 0.303 176.320 175.800 0.361 0.000 1.064 116 F CA -0.920 57.198 58.000 0.197 0.000 1.008 116 F CB 1.346 40.402 39.000 0.092 0.000 1.303 116 F HN 0.194 nan 8.300 nan 0.000 0.492 117 V N -0.748 119.605 119.914 0.731 0.000 3.087 117 V HA 0.596 4.715 4.120 -0.002 0.000 0.306 117 V C -1.255 175.002 176.094 0.272 0.000 1.187 117 V CA -1.331 61.289 62.300 0.533 0.000 0.999 117 V CB 1.720 33.696 31.823 0.254 0.000 1.049 117 V HN 0.600 nan 8.190 nan 0.000 0.431 118 K N 2.099 122.360 120.400 -0.231 0.000 2.273 118 K HA 0.502 4.821 4.320 -0.002 0.000 0.287 118 K C -0.342 176.107 176.600 -0.250 0.000 1.089 118 K CA 0.401 56.315 56.287 -0.622 0.000 0.909 118 K CB 0.177 32.208 32.500 -0.781 0.000 1.123 118 K HN 0.907 nan 8.250 nan 0.000 0.473 119 E N 3.449 123.546 120.200 -0.171 0.000 2.256 119 E HA 0.151 4.500 4.350 -0.002 0.000 0.268 119 E C -1.012 175.535 176.600 -0.088 0.000 0.877 119 E CA -0.688 55.661 56.400 -0.085 0.000 0.757 119 E CB 1.298 30.995 29.700 -0.005 0.000 1.183 119 E HN 0.570 nan 8.360 nan 0.000 0.418 120 D N 2.199 122.548 120.400 -0.084 0.000 2.792 120 D HA -0.277 4.362 4.640 -0.002 0.000 0.231 120 D C 0.820 177.071 176.300 -0.082 0.000 1.160 120 D CA 1.848 55.805 54.000 -0.071 0.000 0.697 120 D CB -0.934 39.838 40.800 -0.046 0.000 1.070 120 D HN 0.928 nan 8.370 nan 0.000 0.426 121 G N -1.038 107.686 108.800 -0.128 0.000 3.586 121 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.212 121 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.212 121 G C 0.539 175.325 174.900 -0.190 0.000 1.411 121 G CA 0.224 45.239 45.100 -0.143 0.000 0.898 121 G HN 0.627 nan 8.290 nan 0.000 0.575 122 M N -0.518 119.016 119.600 -0.111 0.000 2.198 122 M HA 0.586 5.064 4.480 -0.002 0.000 0.315 122 M C -0.299 175.961 176.300 -0.067 0.000 1.134 122 M CA -0.351 54.916 55.300 -0.055 0.000 1.171 122 M CB 0.557 33.174 32.600 0.028 0.000 1.413 122 M HN 0.263 nan 8.290 nan 0.000 0.467 123 W N 2.258 123.597 121.300 0.065 0.000 2.358 123 W HA 0.363 5.022 4.660 -0.002 0.000 0.307 123 W C -0.104 176.557 176.519 0.235 0.000 1.203 123 W CA -0.420 57.003 57.345 0.130 0.000 1.279 123 W CB 0.734 30.231 29.460 0.061 0.000 1.264 123 W HN 0.408 nan 8.180 nan 0.000 0.474 124 K N 3.948 124.635 120.400 0.480 0.000 2.123 124 K HA 0.419 4.737 4.320 -0.002 0.000 0.259 124 K C -0.537 176.234 176.600 0.286 0.000 0.960 124 K CA -1.087 55.399 56.287 0.331 0.000 0.872 124 K CB 1.905 34.506 32.500 0.170 0.000 1.079 124 K HN 0.466 nan 8.250 nan 0.000 0.440 125 L N 2.277 123.511 121.223 0.018 0.000 2.319 125 L HA 0.089 4.428 4.340 -0.002 0.000 0.280 125 L C -0.115 176.669 176.870 -0.142 0.000 1.099 125 L CA -0.153 54.423 54.840 -0.439 0.000 0.828 125 L CB 0.654 42.475 42.059 -0.396 0.000 1.150 125 L HN 0.589 nan 8.230 nan 0.000 0.442 126 D N 5.382 125.688 120.400 -0.156 0.000 2.608 126 D HA 0.017 4.656 4.640 -0.002 0.000 0.224 126 D C -0.059 176.272 176.300 0.053 0.000 1.123 126 D CA -0.297 53.711 54.000 0.013 0.000 1.030 126 D CB -0.124 40.696 40.800 0.033 0.000 1.093 126 D HN 0.368 nan 8.370 nan 0.000 0.497 127 W N 3.319 124.571 121.300 -0.079 0.000 2.470 127 W HA 0.097 4.755 4.660 -0.002 0.000 0.341 127 W C 0.053 176.566 176.519 -0.010 0.000 1.199 127 W CA 0.789 58.106 57.345 -0.047 0.000 1.339 127 W CB 0.435 29.866 29.460 -0.048 0.000 1.178 127 W HN 0.440 nan 8.180 nan 0.000 0.578 128 D N 1.105 121.094 120.400 -0.686 0.000 2.653 128 D HA 0.057 4.696 4.640 -0.002 0.000 0.258 128 D C -0.021 175.502 176.300 -1.294 0.000 1.252 128 D CA -0.635 53.016 54.000 -0.583 0.000 0.777 128 D CB 0.274 40.959 40.800 -0.190 0.000 1.339 128 D HN 0.463 nan 8.370 nan 0.000 0.422 129 H N -0.262 118.367 119.070 -0.734 0.000 2.518 129 H HA 0.054 4.609 4.556 -0.002 0.000 0.289 129 H C 1.452 176.577 175.328 -0.339 0.000 1.051 129 H CA 1.715 57.439 56.048 -0.541 0.000 1.280 129 H CB 0.059 29.721 29.762 -0.168 0.000 1.380 129 H HN 0.278 nan 8.280 nan 0.000 0.566 130 S N -0.458 115.130 115.700 -0.187 0.000 2.547 130 S HA -0.076 4.393 4.470 -0.002 0.000 0.235 130 S C 2.063 176.715 174.600 0.086 0.000 0.980 130 S CA 0.536 58.693 58.200 -0.072 0.000 0.941 130 S CB -0.083 63.052 63.200 -0.108 0.000 0.763 130 S HN 0.222 nan 8.310 nan 0.000 0.532 131 V N 1.174 121.039 119.914 -0.082 0.000 2.719 131 V HA -0.034 4.085 4.120 -0.002 0.000 0.252 131 V C 1.769 178.046 176.094 0.305 0.000 1.065 131 V CA 1.157 63.542 62.300 0.142 0.000 1.086 131 V CB -0.469 31.168 31.823 -0.311 0.000 0.700 131 V HN 0.499 nan 8.190 nan 0.000 0.467 132 I N -0.945 119.705 120.570 0.133 0.000 2.385 132 I HA 0.109 4.278 4.170 -0.002 0.000 0.244 132 I C 0.624 176.908 176.117 0.277 0.000 1.089 132 I CA 1.309 62.743 61.300 0.224 0.000 1.410 132 I CB 0.284 38.339 38.000 0.092 0.000 1.117 132 I HN 0.102 nan 8.210 nan 0.000 0.429 133 I N 0.648 121.267 120.570 0.083 0.000 2.571 133 I HA 0.282 4.451 4.170 -0.002 0.000 0.289 133 I C -2.637 173.382 176.117 -0.164 0.000 1.115 133 I CA -2.010 59.229 61.300 -0.101 0.000 1.045 133 I CB 2.364 40.347 38.000 -0.028 0.000 1.238 133 I HN -0.274 nan 8.210 nan 0.000 0.424 134 P HA 0.026 nan 4.420 nan 0.000 0.261 134 P C 0.870 178.023 177.300 -0.245 0.000 1.173 134 P CA 1.036 63.998 63.100 -0.230 0.000 0.760 134 P CB 0.488 32.027 31.700 -0.269 0.000 0.783 135 G N 2.305 110.972 108.800 -0.223 0.000 2.253 135 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.251 135 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.251 135 G C 0.267 175.144 174.900 -0.039 0.000 0.998 135 G CA 0.157 45.084 45.100 -0.289 0.000 0.621 135 G HN 0.593 nan 8.290 nan 0.000 0.524 136 M N 0.968 120.548 119.600 -0.034 0.000 2.243 136 M HA 0.578 5.057 4.480 -0.002 0.000 0.341 136 M C 0.539 176.847 176.300 0.014 0.000 1.130 136 M CA 0.493 55.806 55.300 0.020 0.000 1.162 136 M CB 0.643 33.261 32.600 0.030 0.000 1.497 136 M HN 0.423 nan 8.290 nan 0.000 0.456 137 Q N 1.517 121.291 119.800 -0.043 0.000 3.146 137 Q HA 0.451 4.790 4.340 -0.002 0.000 0.318 137 Q C -1.254 174.529 176.000 -0.362 0.000 0.992 137 Q CA -1.113 54.627 55.803 -0.104 0.000 0.809 137 Q CB 1.537 30.240 28.738 -0.057 0.000 1.490 137 Q HN 0.518 nan 8.270 nan 0.000 0.493 138 K N 1.350 121.565 120.400 -0.308 0.000 2.168 138 K HA 0.133 4.452 4.320 -0.002 0.000 0.258 138 K C -0.913 175.554 176.600 -0.222 0.000 1.010 138 K CA 0.026 56.092 56.287 -0.369 0.000 0.929 138 K CB 0.293 32.722 32.500 -0.118 0.000 0.998 138 K HN 0.481 nan 8.250 nan 0.000 0.479 139 D N 0.758 121.050 120.400 -0.179 0.000 2.772 139 D HA -0.196 4.443 4.640 -0.002 0.000 0.233 139 D C -0.563 175.673 176.300 -0.105 0.000 1.143 139 D CA 1.040 54.979 54.000 -0.102 0.000 0.700 139 D CB -0.911 39.848 40.800 -0.068 0.000 1.076 139 D HN 0.562 nan 8.370 nan 0.000 0.430 140 Q N -0.767 118.954 119.800 -0.132 0.000 2.587 140 Q HA 0.716 5.055 4.340 -0.002 0.000 0.293 140 Q C -0.170 175.783 176.000 -0.079 0.000 1.083 140 Q CA -0.843 54.892 55.803 -0.113 0.000 0.792 140 Q CB 2.521 31.188 28.738 -0.119 0.000 1.484 140 Q HN 0.196 nan 8.270 nan 0.000 0.446 141 S N -0.547 115.102 115.700 -0.086 0.000 2.596 141 S HA 0.579 5.048 4.470 -0.002 0.000 0.270 141 S C -1.163 173.409 174.600 -0.048 0.000 1.155 141 S CA -0.808 57.376 58.200 -0.026 0.000 0.827 141 S CB 1.007 64.230 63.200 0.039 0.000 1.130 141 S HN 0.444 nan 8.310 nan 0.000 0.467 142 I N 2.671 123.259 120.570 0.031 0.000 2.312 142 I HA 0.334 4.503 4.170 -0.002 0.000 0.291 142 I C 0.461 176.662 176.117 0.139 0.000 1.031 142 I CA -0.064 61.257 61.300 0.034 0.000 1.293 142 I CB -0.136 37.881 38.000 0.029 0.000 1.403 142 I HN 0.759 nan 8.210 nan 0.000 0.484 143 H N 6.477 125.520 119.070 -0.044 0.000 2.472 143 H HA 0.577 5.132 4.556 -0.002 0.000 0.335 143 H C -0.466 174.806 175.328 -0.092 0.000 1.136 143 H CA -0.775 55.241 56.048 -0.053 0.000 1.264 143 H CB 2.422 32.164 29.762 -0.034 0.000 1.486 143 H HN 0.411 nan 8.280 nan 0.000 0.517 144 I N 3.583 124.145 120.570 -0.013 0.000 2.521 144 I HA 0.096 4.265 4.170 -0.002 0.000 0.277 144 I C -0.735 175.353 176.117 -0.047 0.000 1.054 144 I CA -0.531 60.698 61.300 -0.118 0.000 1.117 144 I CB 1.054 38.894 38.000 -0.267 0.000 1.217 144 I HN 0.437 nan 8.210 nan 0.000 0.469 145 E N 3.793 124.002 120.200 0.016 0.000 2.204 145 E HA 0.298 4.647 4.350 -0.002 0.000 0.276 145 E C -0.750 175.902 176.600 0.088 0.000 0.974 145 E CA -0.793 55.625 56.400 0.031 0.000 0.815 145 E CB 2.120 31.843 29.700 0.039 0.000 1.119 145 E HN 0.402 nan 8.360 nan 0.000 0.393 146 N N 2.012 120.757 118.700 0.074 0.000 2.524 146 N HA 0.175 4.914 4.740 -0.002 0.000 0.283 146 N C -1.071 174.490 175.510 0.085 0.000 1.142 146 N CA -0.288 52.828 53.050 0.110 0.000 0.984 146 N CB 0.585 39.118 38.487 0.077 0.000 1.155 146 N HN 0.349 nan 8.380 nan 0.000 0.467 147 L N 2.525 123.805 121.223 0.096 0.000 2.335 147 L HA 0.309 4.648 4.340 -0.002 0.000 0.268 147 L C 0.029 176.930 176.870 0.052 0.000 1.037 147 L CA -1.034 53.839 54.840 0.054 0.000 0.895 147 L CB 0.733 42.811 42.059 0.032 0.000 1.266 147 L HN 0.544 nan 8.230 nan 0.000 0.439 148 K N 2.625 123.049 120.400 0.039 0.000 2.436 148 K HA 0.100 4.419 4.320 -0.002 0.000 0.282 148 K C 0.268 176.881 176.600 0.021 0.000 1.044 148 K CA 0.166 56.474 56.287 0.035 0.000 1.028 148 K CB 0.581 33.091 32.500 0.016 0.000 0.919 148 K HN 0.600 nan 8.250 nan 0.000 0.474 149 S N 2.620 118.345 115.700 0.041 0.000 2.747 149 S HA 0.544 5.013 4.470 -0.002 0.000 0.300 149 S C -0.656 173.866 174.600 -0.130 0.000 1.121 149 S CA -0.832 57.377 58.200 0.015 0.000 0.995 149 S CB 1.363 64.637 63.200 0.122 0.000 1.113 149 S HN 0.637 nan 8.310 nan 0.000 0.547 150 E N -0.156 119.906 120.200 -0.230 0.000 2.317 150 E HA 0.351 4.700 4.350 -0.002 0.000 0.270 150 E C -0.964 175.331 176.600 -0.509 0.000 0.885 150 E CA -0.811 55.341 56.400 -0.414 0.000 0.760 150 E CB 2.215 31.797 29.700 -0.198 0.000 1.227 150 E HN 0.612 nan 8.360 nan 0.000 0.434 151 R N 1.095 121.232 120.500 -0.606 0.000 2.543 151 R HA 0.208 4.547 4.340 -0.002 0.000 0.277 151 R C 0.277 176.541 176.300 -0.061 0.000 1.074 151 R CA 0.025 56.031 56.100 -0.156 0.000 1.076 151 R CB 0.461 30.764 30.300 0.004 0.000 0.993 151 R HN 0.689 nan 8.270 nan 0.000 0.459 152 G N 3.098 111.907 108.800 0.015 0.000 2.630 152 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.236 152 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.236 152 G C -0.543 174.351 174.900 -0.010 0.000 1.248 152 G CA -0.403 44.697 45.100 -0.001 0.000 0.844 152 G HN 0.597 nan 8.290 nan 0.000 0.588 153 K N -0.289 120.099 120.400 -0.021 0.000 2.098 153 K HA 0.476 4.795 4.320 -0.002 0.000 0.244 153 K C -0.321 176.274 176.600 -0.008 0.000 1.014 153 K CA -0.416 55.857 56.287 -0.024 0.000 0.917 153 K CB 1.603 34.084 32.500 -0.032 0.000 1.072 153 K HN 0.283 nan 8.250 nan 0.000 0.477 154 I N 2.887 123.456 120.570 -0.001 0.000 2.418 154 I HA 0.292 4.460 4.170 -0.002 0.000 0.287 154 I C -0.694 175.422 176.117 -0.002 0.000 1.008 154 I CA -0.656 60.649 61.300 0.009 0.000 1.104 154 I CB 0.977 39.004 38.000 0.046 0.000 1.264 154 I HN 0.273 nan 8.210 nan 0.000 0.438 155 L N 4.831 126.045 121.223 -0.015 0.000 2.333 155 L HA 0.554 4.892 4.340 -0.002 0.000 0.269 155 L C -0.328 176.526 176.870 -0.026 0.000 1.010 155 L CA -1.014 53.814 54.840 -0.020 0.000 0.818 155 L CB 1.741 43.785 42.059 -0.025 0.000 1.306 155 L HN 0.547 nan 8.230 nan 0.000 0.430 156 D N 0.783 121.167 120.400 -0.027 0.000 2.451 156 D HA 0.080 4.719 4.640 -0.002 0.000 0.259 156 D C 1.001 177.277 176.300 -0.040 0.000 1.201 156 D CA -0.691 53.288 54.000 -0.035 0.000 1.028 156 D CB 0.683 41.464 40.800 -0.031 0.000 1.095 156 D HN 0.614 nan 8.370 nan 0.000 0.539 157 R N -0.171 120.300 120.500 -0.048 0.000 2.226 157 R HA -0.143 4.196 4.340 -0.002 0.000 0.246 157 R C -0.018 176.251 176.300 -0.053 0.000 1.161 157 R CA 1.201 57.268 56.100 -0.056 0.000 0.997 157 R CB -0.576 29.681 30.300 -0.072 0.000 0.870 157 R HN 0.267 nan 8.270 nan 0.000 0.465 158 N N 0.685 119.358 118.700 -0.045 0.000 2.401 158 N HA 0.080 4.818 4.740 -0.002 0.000 0.264 158 N C -0.718 174.772 175.510 -0.033 0.000 1.238 158 N CA -0.150 52.875 53.050 -0.042 0.000 0.889 158 N CB 0.725 39.187 38.487 -0.043 0.000 1.196 158 N HN 0.220 nan 8.380 nan 0.000 0.511 159 N N -0.524 118.156 118.700 -0.032 0.000 2.828 159 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 159 N C -0.380 175.116 175.510 -0.023 0.000 1.044 159 N CA 0.387 53.420 53.050 -0.028 0.000 0.851 159 N CB -1.411 37.060 38.487 -0.027 0.000 1.136 159 N HN 0.065 nan 8.380 nan 0.000 0.572 160 V N 1.763 121.664 119.914 -0.021 0.000 2.585 160 V HA -0.037 4.082 4.120 -0.002 0.000 0.296 160 V C 1.060 177.146 176.094 -0.013 0.000 1.035 160 V CA 0.225 62.516 62.300 -0.015 0.000 1.084 160 V CB 0.754 32.570 31.823 -0.012 0.000 0.953 160 V HN 0.071 nan 8.190 nan 0.000 0.483 161 E N 5.160 125.353 120.200 -0.011 0.000 2.166 161 E HA 0.134 4.483 4.350 -0.002 0.000 0.279 161 E C 0.435 177.036 176.600 0.001 0.000 1.095 161 E CA -0.165 56.229 56.400 -0.011 0.000 0.888 161 E CB 0.780 30.470 29.700 -0.018 0.000 1.041 161 E HN 0.560 nan 8.360 nan 0.000 0.414 162 L N 1.692 122.921 121.223 0.011 0.000 2.298 162 L HA 0.206 4.545 4.340 -0.002 0.000 0.209 162 L C 0.830 177.751 176.870 0.086 0.000 1.084 162 L CA 0.239 55.105 54.840 0.043 0.000 0.816 162 L CB 0.231 42.312 42.059 0.037 0.000 0.967 162 L HN 0.403 nan 8.230 nan 0.000 0.460 163 A N 0.707 123.541 122.820 0.024 0.000 2.427 163 A HA 0.648 4.967 4.320 -0.002 0.000 0.298 163 A C -1.067 176.443 177.584 -0.124 0.000 1.036 163 A CA -0.502 51.485 52.037 -0.083 0.000 0.701 163 A CB 1.374 20.396 19.000 0.035 0.000 1.250 163 A HN 0.325 nan 8.150 nan 0.000 0.412 164 N N -0.158 118.419 118.700 -0.206 0.000 3.517 164 N HA 0.445 5.184 4.740 -0.002 0.000 0.329 164 N C -1.101 174.322 175.510 -0.144 0.000 1.569 164 N CA -0.480 52.489 53.050 -0.135 0.000 0.852 164 N CB 0.583 39.018 38.487 -0.086 0.000 1.955 164 N HN 0.193 nan 8.380 nan 0.000 0.555 165 T N -0.308 114.188 114.554 -0.096 0.000 2.753 165 T HA 0.705 5.054 4.350 -0.002 0.000 0.297 165 T C 0.263 174.929 174.700 -0.057 0.000 0.981 165 T CA -0.144 61.911 62.100 -0.075 0.000 0.956 165 T CB 0.392 69.217 68.868 -0.072 0.000 0.936 165 T HN 0.689 nan 8.240 nan 0.000 0.463 166 G N 2.133 110.909 108.800 -0.041 0.000 3.135 166 G HA2 0.776 4.735 3.960 -0.002 0.000 0.159 166 G HA3 0.776 4.735 3.960 -0.002 0.000 0.159 166 G C -0.311 174.562 174.900 -0.045 0.000 1.244 166 G CA -0.604 44.476 45.100 -0.033 0.000 0.965 166 G HN 0.725 nan 8.290 nan 0.000 0.599 167 T N -3.179 111.334 114.554 -0.069 0.000 2.907 167 T HA 0.803 5.152 4.350 -0.002 0.000 0.292 167 T C -0.447 174.144 174.700 -0.183 0.000 1.043 167 T CA -0.012 61.998 62.100 -0.149 0.000 1.003 167 T CB 1.902 70.634 68.868 -0.227 0.000 1.084 167 T HN 1.639 nan 8.240 nan 0.000 0.483 168 A N 0.846 123.496 122.820 -0.283 0.000 2.583 168 A HA 0.798 5.117 4.320 -0.002 0.000 0.289 168 A C -2.107 175.206 177.584 -0.452 0.000 1.151 168 A CA -1.109 50.783 52.037 -0.242 0.000 0.695 168 A CB 1.052 19.985 19.000 -0.111 0.000 1.290 168 A HN 0.815 nan 8.150 nan 0.000 0.419 169 Y N 0.365 120.605 120.300 -0.101 0.000 2.393 169 Y HA 0.514 5.062 4.550 -0.002 0.000 0.341 169 Y C 0.291 176.155 175.900 -0.059 0.000 0.988 169 Y CA -0.369 57.694 58.100 -0.060 0.000 1.078 169 Y CB 1.812 40.253 38.460 -0.031 0.000 1.203 169 Y HN 0.657 nan 8.280 nan 0.000 0.453 170 E N 3.697 123.985 120.200 0.147 0.000 2.200 170 E HA 0.435 4.784 4.350 -0.002 0.000 0.283 170 E C -0.980 175.786 176.600 0.277 0.000 1.015 170 E CA -0.338 56.171 56.400 0.183 0.000 0.819 170 E CB 1.052 30.912 29.700 0.267 0.000 1.081 170 E HN 0.505 nan 8.360 nan 0.000 0.397 171 I N 2.904 123.609 120.570 0.224 0.000 2.339 171 I HA 0.494 4.663 4.170 -0.002 0.000 0.290 171 I C 0.533 176.800 176.117 0.249 0.000 0.994 171 I CA -0.367 61.072 61.300 0.232 0.000 1.191 171 I CB 1.631 39.722 38.000 0.151 0.000 1.343 171 I HN 0.531 nan 8.210 nan 0.000 0.458 172 G N 6.269 115.303 108.800 0.389 0.000 2.749 172 G HA2 0.751 4.709 3.960 -0.002 0.000 0.300 172 G HA3 0.751 4.709 3.960 -0.002 0.000 0.300 172 G C -1.339 173.718 174.900 0.263 0.000 1.352 172 G CA -0.587 44.648 45.100 0.226 0.000 0.789 172 G HN 0.395 nan 8.290 nan 0.000 0.509 173 I N -0.046 120.571 120.570 0.078 0.000 2.530 173 I HA 0.463 4.632 4.170 -0.002 0.000 0.297 173 I C -0.639 175.559 176.117 0.135 0.000 1.011 173 I CA -1.106 60.257 61.300 0.105 0.000 1.107 173 I CB 2.449 40.444 38.000 -0.009 0.000 1.285 173 I HN 0.080 nan 8.210 nan 0.000 0.436 174 V N 7.500 127.522 119.914 0.180 0.000 2.284 174 V HA 0.189 4.308 4.120 -0.002 0.000 0.274 174 V C -1.634 174.523 176.094 0.104 0.000 1.023 174 V CA -1.369 61.025 62.300 0.157 0.000 0.808 174 V CB 1.026 32.956 31.823 0.178 0.000 1.035 174 V HN 0.604 nan 8.190 nan 0.000 0.445 175 P HA -0.326 nan 4.420 nan 0.000 0.227 175 P C 1.685 179.023 177.300 0.062 0.000 1.141 175 P CA 1.762 64.904 63.100 0.069 0.000 0.964 175 P CB 0.193 31.911 31.700 0.030 0.000 0.784 176 K N -1.669 118.758 120.400 0.044 0.000 2.442 176 K HA -0.189 4.130 4.320 -0.002 0.000 0.200 176 K C 1.303 177.915 176.600 0.021 0.000 1.045 176 K CA 1.461 57.764 56.287 0.026 0.000 0.937 176 K CB -0.229 32.284 32.500 0.021 0.000 0.757 176 K HN 0.161 nan 8.250 nan 0.000 0.474 177 N N -0.572 118.158 118.700 0.051 0.000 2.510 177 N HA 0.029 4.768 4.740 -0.002 0.000 0.186 177 N C -0.389 175.185 175.510 0.106 0.000 1.051 177 N CA 0.262 53.340 53.050 0.047 0.000 0.877 177 N CB 0.755 39.292 38.487 0.085 0.000 1.183 177 N HN -0.113 nan 8.380 nan 0.000 0.443 178 V N 1.949 121.954 119.914 0.152 0.000 2.483 178 V HA 0.354 4.473 4.120 -0.002 0.000 0.295 178 V C 0.149 176.356 176.094 0.188 0.000 1.035 178 V CA -0.921 61.506 62.300 0.212 0.000 0.896 178 V CB 1.700 33.671 31.823 0.246 0.000 0.986 178 V HN 0.195 nan 8.190 nan 0.000 0.447 179 S N 3.144 118.941 115.700 0.161 0.000 2.554 179 S HA 0.372 4.841 4.470 -0.002 0.000 0.278 179 S C 0.570 175.171 174.600 0.001 0.000 1.242 179 S CA -0.824 57.412 58.200 0.059 0.000 1.051 179 S CB 1.115 64.330 63.200 0.025 0.000 0.986 179 S HN 0.674 nan 8.310 nan 0.000 0.502 180 K N 1.396 121.625 120.400 -0.285 0.000 2.520 180 K HA -0.110 4.209 4.320 -0.002 0.000 0.197 180 K C 1.639 178.002 176.600 -0.395 0.000 1.043 180 K CA 0.947 56.718 56.287 -0.861 0.000 0.944 180 K CB -0.147 31.928 32.500 -0.708 0.000 0.770 180 K HN 0.582 nan 8.250 nan 0.000 0.480 181 K N 0.993 121.327 120.400 -0.109 0.000 1.984 181 K HA -0.115 4.204 4.320 -0.002 0.000 0.209 181 K C 1.450 178.125 176.600 0.125 0.000 1.046 181 K CA 1.473 57.759 56.287 -0.001 0.000 0.934 181 K CB -0.002 32.501 32.500 0.004 0.000 0.717 181 K HN 0.135 nan 8.250 nan 0.000 0.438 182 D N 0.180 120.705 120.400 0.208 0.000 2.309 182 D HA -0.162 4.477 4.640 -0.002 0.000 0.212 182 D C 1.596 178.157 176.300 0.434 0.000 0.968 182 D CA 0.875 55.093 54.000 0.363 0.000 0.882 182 D CB -0.210 40.850 40.800 0.434 0.000 0.918 182 D HN 0.190 nan 8.370 nan 0.000 0.503 183 Y N 1.709 122.093 120.300 0.139 0.000 2.271 183 Y HA -0.247 4.301 4.550 -0.002 0.000 0.284 183 Y C 2.148 178.112 175.900 0.106 0.000 1.189 183 Y CA 0.563 58.726 58.100 0.105 0.000 1.229 183 Y CB -0.252 38.245 38.460 0.063 0.000 0.973 183 Y HN -0.060 nan 8.280 nan 0.000 0.537 184 K N -0.267 120.301 120.400 0.280 0.000 1.963 184 K HA -0.087 4.232 4.320 -0.002 0.000 0.216 184 K C 2.433 179.133 176.600 0.167 0.000 1.045 184 K CA 1.288 57.688 56.287 0.189 0.000 0.954 184 K CB -1.176 31.420 32.500 0.160 0.000 0.732 184 K HN 0.222 nan 8.250 nan 0.000 0.442 185 A N 1.446 124.396 122.820 0.216 0.000 1.978 185 A HA -0.129 4.189 4.320 -0.002 0.000 0.220 185 A C 2.342 179.997 177.584 0.118 0.000 1.170 185 A CA 1.325 53.472 52.037 0.183 0.000 0.636 185 A CB -0.691 18.504 19.000 0.324 0.000 0.810 185 A HN 0.268 nan 8.150 nan 0.000 0.448 186 I N -0.454 120.213 120.570 0.162 0.000 2.163 186 I HA -0.256 3.913 4.170 -0.002 0.000 0.240 186 I C 3.011 179.153 176.117 0.042 0.000 1.081 186 I CA 1.037 62.430 61.300 0.155 0.000 1.353 186 I CB -0.500 37.573 38.000 0.122 0.000 1.054 186 I HN 0.347 nan 8.210 nan 0.000 0.407 187 A N 0.818 123.666 122.820 0.047 0.000 1.948 187 A HA -0.301 4.018 4.320 -0.002 0.000 0.220 187 A C 2.359 179.943 177.584 -0.001 0.000 1.177 187 A CA 2.233 54.289 52.037 0.032 0.000 0.636 187 A CB -0.597 18.439 19.000 0.061 0.000 0.815 187 A HN 0.415 nan 8.150 nan 0.000 0.449 188 K N -0.494 119.897 120.400 -0.015 0.000 1.967 188 K HA -0.212 4.107 4.320 -0.002 0.000 0.212 188 K C 2.080 178.597 176.600 -0.138 0.000 1.044 188 K CA 1.617 57.872 56.287 -0.053 0.000 0.942 188 K CB -0.302 32.178 32.500 -0.034 0.000 0.726 188 K HN 0.295 nan 8.250 nan 0.000 0.440 189 E N 1.044 121.086 120.200 -0.263 0.000 2.113 189 E HA -0.239 4.110 4.350 -0.002 0.000 0.210 189 E C 1.831 178.229 176.600 -0.336 0.000 1.040 189 E CA 2.184 58.294 56.400 -0.483 0.000 0.847 189 E CB -0.467 28.494 29.700 -1.231 0.000 0.755 189 E HN 0.477 nan 8.360 nan 0.000 0.459 190 L N -0.636 120.447 121.223 -0.234 0.000 2.376 190 L HA 0.053 4.391 4.340 -0.002 0.000 0.219 190 L C 0.447 177.274 176.870 -0.072 0.000 1.133 190 L CA 0.692 55.462 54.840 -0.116 0.000 0.816 190 L CB -0.163 41.875 42.059 -0.034 0.000 0.933 190 L HN 0.008 nan 8.230 nan 0.000 0.449 191 S N 0.624 116.278 115.700 -0.076 0.000 4.064 191 S HA -0.083 4.386 4.470 -0.002 0.000 0.405 191 S C -0.209 174.364 174.600 -0.045 0.000 0.923 191 S CA 0.625 58.790 58.200 -0.058 0.000 1.172 191 S CB -1.746 61.417 63.200 -0.062 0.000 0.833 191 S HN 0.532 nan 8.310 nan 0.000 0.528 192 I N -2.312 118.246 120.570 -0.019 0.000 2.913 192 I HA 0.788 4.957 4.170 -0.002 0.000 0.302 192 I C 0.277 176.419 176.117 0.041 0.000 1.246 192 I CA -1.066 60.228 61.300 -0.009 0.000 1.010 192 I CB 2.111 40.145 38.000 0.057 0.000 1.259 192 I HN 0.237 nan 8.210 nan 0.000 0.434 193 S N 1.588 117.317 115.700 0.048 0.000 2.560 193 S HA 0.048 4.517 4.470 -0.002 0.000 0.284 193 S C 0.731 175.408 174.600 0.129 0.000 1.327 193 S CA 0.162 58.410 58.200 0.080 0.000 1.055 193 S CB 1.151 64.398 63.200 0.078 0.000 0.868 193 S HN 0.932 nan 8.310 nan 0.000 0.506 194 E N 1.550 121.808 120.200 0.098 0.000 2.347 194 E HA -0.136 4.213 4.350 -0.002 0.000 0.196 194 E C 0.490 177.158 176.600 0.113 0.000 1.008 194 E CA 1.075 57.539 56.400 0.106 0.000 0.852 194 E CB -0.103 29.664 29.700 0.111 0.000 0.783 194 E HN 0.853 nan 8.360 nan 0.000 0.505 195 D N -0.726 119.740 120.400 0.111 0.000 2.194 195 D HA -0.132 4.507 4.640 -0.002 0.000 0.204 195 D C 1.282 177.651 176.300 0.115 0.000 0.964 195 D CA 0.615 54.675 54.000 0.100 0.000 0.846 195 D CB -0.110 40.742 40.800 0.086 0.000 0.962 195 D HN 0.234 nan 8.370 nan 0.000 0.490 196 Y N 1.423 121.727 120.300 0.007 0.000 2.089 196 Y HA -0.149 4.400 4.550 -0.002 0.000 0.282 196 Y C 1.878 177.761 175.900 -0.028 0.000 1.139 196 Y CA 1.272 59.368 58.100 -0.007 0.000 1.123 196 Y CB -0.522 37.931 38.460 -0.012 0.000 0.980 196 Y HN -0.077 nan 8.280 nan 0.000 0.493 197 I N 0.456 120.923 120.570 -0.172 0.000 2.151 197 I HA -0.398 3.771 4.170 -0.002 0.000 0.243 197 I C 2.328 178.293 176.117 -0.254 0.000 1.080 197 I CA 2.005 63.099 61.300 -0.344 0.000 1.339 197 I CB -0.533 37.267 38.000 -0.333 0.000 1.039 197 I HN 0.230 nan 8.210 nan 0.000 0.409 198 K N 0.047 120.420 120.400 -0.044 0.000 2.209 198 K HA -0.243 4.076 4.320 -0.002 0.000 0.204 198 K C 2.126 178.707 176.600 -0.031 0.000 1.048 198 K CA 1.168 57.498 56.287 0.071 0.000 0.940 198 K CB -0.148 32.427 32.500 0.125 0.000 0.729 198 K HN 0.204 nan 8.250 nan 0.000 0.451 199 Q N 0.847 120.595 119.800 -0.088 0.000 2.137 199 Q HA -0.100 4.239 4.340 -0.002 0.000 0.198 199 Q C 2.000 177.899 176.000 -0.169 0.000 0.960 199 Q CA 1.401 57.151 55.803 -0.090 0.000 0.847 199 Q CB 0.158 28.878 28.738 -0.030 0.000 0.915 199 Q HN 0.172 nan 8.270 nan 0.000 0.448 200 Q N -0.666 118.944 119.800 -0.317 0.000 2.046 200 Q HA -0.047 4.292 4.340 -0.002 0.000 0.200 200 Q C 1.728 177.541 176.000 -0.312 0.000 0.975 200 Q CA 1.137 56.735 55.803 -0.342 0.000 0.836 200 Q CB -0.215 28.219 28.738 -0.506 0.000 0.896 200 Q HN 0.437 nan 8.270 nan 0.000 0.428 201 M N 0.746 120.189 119.600 -0.262 0.000 2.632 201 M HA -0.096 4.383 4.480 -0.002 0.000 0.256 201 M C 1.241 177.418 176.300 -0.205 0.000 1.080 201 M CA 0.916 56.083 55.300 -0.221 0.000 1.084 201 M CB -0.945 31.608 32.600 -0.077 0.000 1.439 201 M HN 0.142 nan 8.290 nan 0.000 0.509 202 D N 0.551 120.844 120.400 -0.179 0.000 2.162 202 D HA -0.075 4.564 4.640 -0.002 0.000 0.203 202 D C 0.412 176.598 176.300 -0.190 0.000 0.967 202 D CA 0.458 54.374 54.000 -0.140 0.000 0.840 202 D CB 0.160 40.910 40.800 -0.083 0.000 0.972 202 D HN 0.357 nan 8.370 nan 0.000 0.482 203 Q N 0.286 119.928 119.800 -0.264 0.000 2.394 203 Q HA -0.125 4.214 4.340 -0.002 0.000 0.347 203 Q C 1.121 176.900 176.000 -0.369 0.000 1.144 203 Q CA 0.604 56.220 55.803 -0.312 0.000 1.050 203 Q CB 0.309 28.747 28.738 -0.501 0.000 1.188 203 Q HN 0.475 nan 8.270 nan 0.000 0.406 204 N N 2.701 121.318 118.700 -0.138 0.000 2.018 204 N HA -0.248 4.491 4.740 -0.002 0.000 0.196 204 N C 1.340 176.823 175.510 -0.045 0.000 1.043 204 N CA 2.222 55.249 53.050 -0.039 0.000 0.856 204 N CB -0.648 37.893 38.487 0.090 0.000 1.042 204 N HN 0.844 nan 8.380 nan 0.000 0.423 205 W N 0.739 122.038 121.300 -0.002 0.000 2.424 205 W HA 0.131 4.789 4.660 -0.002 0.000 0.264 205 W C -0.393 176.124 176.519 -0.003 0.000 1.229 205 W CA -0.249 57.095 57.345 -0.001 0.000 1.208 205 W CB -1.359 28.100 29.460 -0.002 0.000 1.127 205 W HN -0.156 nan 8.180 nan 0.000 0.588 206 V N 4.673 124.241 119.914 -0.577 0.000 2.434 206 V HA -0.104 4.015 4.120 -0.002 0.000 0.281 206 V C 0.755 176.741 176.094 -0.178 0.000 1.005 206 V CA 0.738 62.738 62.300 -0.500 0.000 1.089 206 V CB -0.235 31.225 31.823 -0.604 0.000 0.978 206 V HN 0.067 nan 8.190 nan 0.000 0.474 207 Q N 2.905 122.667 119.800 -0.063 0.000 2.293 207 Q HA 0.247 4.586 4.340 -0.002 0.000 0.216 207 Q C 1.038 177.029 176.000 -0.014 0.000 1.003 207 Q CA -0.574 55.221 55.803 -0.013 0.000 0.995 207 Q CB 0.818 29.579 28.738 0.038 0.000 1.172 207 Q HN 0.729 nan 8.270 nan 0.000 0.518 208 D N 0.265 120.667 120.400 0.004 0.000 2.149 208 D HA -0.156 4.483 4.640 -0.002 0.000 0.201 208 D C 0.946 177.263 176.300 0.030 0.000 0.972 208 D CA 1.375 55.380 54.000 0.010 0.000 0.835 208 D CB 0.208 41.013 40.800 0.008 0.000 0.966 208 D HN 0.543 nan 8.370 nan 0.000 0.476 209 D N -0.972 119.453 120.400 0.041 0.000 2.339 209 D HA -0.023 4.616 4.640 -0.002 0.000 0.217 209 D C -0.038 176.319 176.300 0.095 0.000 1.050 209 D CA 0.087 54.123 54.000 0.060 0.000 0.856 209 D CB -0.575 40.255 40.800 0.050 0.000 0.922 209 D HN -0.038 nan 8.370 nan 0.000 0.518 210 T N 1.421 116.030 114.554 0.092 0.000 2.870 210 T HA 0.174 4.523 4.350 -0.002 0.000 0.300 210 T C -0.452 174.348 174.700 0.167 0.000 0.989 210 T CA -0.415 61.768 62.100 0.138 0.000 1.139 210 T CB 0.375 69.310 68.868 0.111 0.000 0.920 210 T HN 0.090 nan 8.240 nan 0.000 0.537 211 F N 5.044 125.045 119.950 0.086 0.000 2.420 211 F HA 0.535 5.062 4.527 -0.001 0.000 0.352 211 F C -0.722 175.140 175.800 0.102 0.000 1.108 211 F CA -1.100 56.945 58.000 0.076 0.000 1.162 211 F CB 0.542 39.588 39.000 0.077 0.000 1.118 211 F HN 0.221 nan 8.300 nan 0.000 0.510 212 V N 8.591 128.088 119.914 -0.695 0.000 2.407 212 V HA 0.385 4.504 4.120 -0.002 0.000 0.291 212 V C -2.161 173.431 176.094 -0.836 0.000 1.018 212 V CA -1.760 60.147 62.300 -0.655 0.000 0.842 212 V CB 1.534 33.125 31.823 -0.388 0.000 0.996 212 V HN 0.678 nan 8.190 nan 0.000 0.426 213 P HA 0.321 nan 4.420 nan 0.000 0.279 213 P C -0.017 177.206 177.300 -0.127 0.000 1.239 213 P CA -0.090 62.803 63.100 -0.345 0.000 0.789 213 P CB 2.040 33.648 31.700 -0.153 0.000 0.933 214 L N 1.548 122.763 121.223 -0.014 0.000 2.588 214 L HA 0.362 4.701 4.340 -0.002 0.000 0.194 214 L C 1.198 178.186 176.870 0.198 0.000 1.070 214 L CA 0.487 55.377 54.840 0.082 0.000 0.852 214 L CB -0.004 42.079 42.059 0.039 0.000 1.199 214 L HN 0.378 nan 8.230 nan 0.000 0.486 215 K N 0.084 120.557 120.400 0.121 0.000 2.523 215 K HA 0.385 4.703 4.320 -0.002 0.000 0.257 215 K C -1.364 175.259 176.600 0.039 0.000 0.932 215 K CA -0.416 55.926 56.287 0.091 0.000 0.812 215 K CB 2.431 34.981 32.500 0.083 0.000 1.326 215 K HN -0.190 nan 8.250 nan 0.000 0.433 216 T N 2.085 116.608 114.554 -0.052 0.000 2.907 216 T HA 0.489 4.838 4.350 -0.002 0.000 0.284 216 T C -0.588 173.970 174.700 -0.236 0.000 1.004 216 T CA -0.632 61.314 62.100 -0.256 0.000 1.063 216 T CB 1.229 69.698 68.868 -0.665 0.000 0.992 216 T HN 0.443 nan 8.240 nan 0.000 0.483 217 V N 0.555 120.385 119.914 -0.141 0.000 2.925 217 V HA 0.681 4.800 4.120 -0.002 0.000 0.311 217 V C 0.817 177.009 176.094 0.164 0.000 1.104 217 V CA -1.087 61.277 62.300 0.106 0.000 0.954 217 V CB 2.098 33.988 31.823 0.111 0.000 1.022 217 V HN 0.572 nan 8.190 nan 0.000 0.427 218 K N 2.668 123.230 120.400 0.271 0.000 1.973 218 K HA 0.139 4.458 4.320 -0.002 0.000 0.210 218 K C 0.803 177.495 176.600 0.153 0.000 1.045 218 K CA 1.804 58.147 56.287 0.094 0.000 0.937 218 K CB -0.135 32.196 32.500 -0.283 0.000 0.721 218 K HN 0.816 nan 8.250 nan 0.000 0.438 219 K N -0.593 119.870 120.400 0.105 0.000 2.313 219 K HA 0.351 4.670 4.320 -0.002 0.000 0.235 219 K C -0.586 175.973 176.600 -0.068 0.000 1.035 219 K CA -0.972 55.359 56.287 0.073 0.000 0.868 219 K CB 1.431 33.950 32.500 0.031 0.000 1.232 219 K HN -0.031 nan 8.250 nan 0.000 0.459 220 M N 3.386 122.848 119.600 -0.231 0.000 2.325 220 M HA 0.109 4.588 4.480 -0.002 0.000 0.305 220 M C -1.235 174.985 176.300 -0.133 0.000 1.047 220 M CA -1.106 54.036 55.300 -0.263 0.000 0.981 220 M CB 0.229 32.517 32.600 -0.518 0.000 1.307 220 M HN 0.571 nan 8.290 nan 0.000 0.418 221 D N 1.323 121.696 120.400 -0.044 0.000 2.389 221 D HA 0.035 4.674 4.640 -0.002 0.000 0.247 221 D C 0.937 177.216 176.300 -0.035 0.000 1.128 221 D CA -0.117 53.882 54.000 -0.002 0.000 0.884 221 D CB 0.893 41.758 40.800 0.108 0.000 1.194 221 D HN 0.539 nan 8.370 nan 0.000 0.441 222 E N 1.417 121.540 120.200 -0.128 0.000 2.273 222 E HA -0.299 4.050 4.350 -0.002 0.000 0.198 222 E C 0.672 177.186 176.600 -0.145 0.000 1.002 222 E CA 1.278 57.572 56.400 -0.178 0.000 0.828 222 E CB -0.773 28.760 29.700 -0.279 0.000 0.747 222 E HN 0.581 nan 8.360 nan 0.000 0.491 223 Y N -0.378 119.927 120.300 0.008 0.000 2.584 223 Y HA 0.200 4.749 4.550 -0.001 0.000 0.317 223 Y C 1.299 177.209 175.900 0.017 0.000 1.208 223 Y CA 0.562 58.671 58.100 0.015 0.000 1.299 223 Y CB 0.080 38.544 38.460 0.006 0.000 1.047 223 Y HN 0.219 nan 8.280 nan 0.000 0.506 224 L N -2.996 118.303 121.223 0.127 0.000 3.481 224 L HA 0.184 4.523 4.340 -0.002 0.000 0.338 224 L C 1.722 178.657 176.870 0.109 0.000 1.039 224 L CA 0.588 55.494 54.840 0.109 0.000 1.313 224 L CB -0.512 41.580 42.059 0.055 0.000 2.046 224 L HN -0.147 nan 8.230 nan 0.000 0.609 225 S N -0.356 115.367 115.700 0.038 0.000 2.447 225 S HA -0.105 4.364 4.470 -0.002 0.000 0.233 225 S C 1.200 175.820 174.600 0.033 0.000 1.006 225 S CA 1.646 59.848 58.200 0.003 0.000 0.957 225 S CB -0.258 62.908 63.200 -0.056 0.000 0.773 225 S HN 0.542 nan 8.310 nan 0.000 0.507 226 D N -0.264 120.175 120.400 0.064 0.000 2.348 226 D HA 0.079 4.718 4.640 -0.002 0.000 0.211 226 D C 1.111 177.491 176.300 0.133 0.000 0.998 226 D CA 0.241 54.286 54.000 0.074 0.000 0.873 226 D CB -0.117 40.723 40.800 0.066 0.000 0.925 226 D HN 0.497 nan 8.370 nan 0.000 0.524 227 F N 1.493 121.459 119.950 0.027 0.000 2.512 227 F HA 0.155 4.681 4.527 -0.001 0.000 0.296 227 F C 2.034 177.858 175.800 0.040 0.000 1.110 227 F CA 0.432 58.444 58.000 0.019 0.000 1.446 227 F CB 0.258 39.208 39.000 -0.083 0.000 1.092 227 F HN -0.110 nan 8.300 nan 0.000 0.554 228 A N -0.253 122.598 122.820 0.053 0.000 2.072 228 A HA -0.043 4.276 4.320 -0.002 0.000 0.216 228 A C 2.175 179.745 177.584 -0.023 0.000 1.156 228 A CA 1.095 53.135 52.037 0.006 0.000 0.701 228 A CB -0.496 18.539 19.000 0.058 0.000 0.816 228 A HN 0.398 nan 8.150 nan 0.000 0.458 229 K N -0.416 119.974 120.400 -0.017 0.000 2.211 229 K HA -0.005 4.314 4.320 -0.002 0.000 0.201 229 K C 1.451 177.992 176.600 -0.098 0.000 1.052 229 K CA 0.616 56.894 56.287 -0.015 0.000 0.973 229 K CB 0.044 32.548 32.500 0.007 0.000 0.766 229 K HN 0.093 nan 8.250 nan 0.000 0.466 230 K N -0.054 120.280 120.400 -0.110 0.000 2.217 230 K HA -0.064 4.254 4.320 -0.002 0.000 0.202 230 K C 1.185 177.413 176.600 -0.620 0.000 1.051 230 K CA 1.125 57.275 56.287 -0.228 0.000 0.952 230 K CB 0.037 32.521 32.500 -0.028 0.000 0.736 230 K HN 0.219 nan 8.250 nan 0.000 0.453 231 F N 0.181 119.711 119.950 -0.700 0.000 2.653 231 F HA 0.156 4.682 4.527 -0.002 0.000 0.304 231 F C -0.093 175.381 175.800 -0.544 0.000 1.092 231 F CA -0.436 57.148 58.000 -0.695 0.000 1.279 231 F CB 0.085 38.705 39.000 -0.634 0.000 1.044 231 F HN 0.099 nan 8.300 nan 0.000 0.564 232 H N -0.349 118.735 119.070 0.024 0.000 2.839 232 H HA -0.152 4.404 4.556 -0.001 0.000 0.298 232 H C 0.047 175.406 175.328 0.051 0.000 1.224 232 H CA 0.146 56.207 56.048 0.022 0.000 1.144 232 H CB -2.094 27.674 29.762 0.009 0.000 1.372 232 H HN 0.293 nan 8.280 nan 0.000 0.408 233 L N 0.890 122.174 121.223 0.101 0.000 2.395 233 L HA 0.245 4.584 4.340 -0.002 0.000 0.269 233 L C 1.098 178.032 176.870 0.107 0.000 1.133 233 L CA 0.124 55.034 54.840 0.116 0.000 0.812 233 L CB 0.960 43.077 42.059 0.096 0.000 1.125 233 L HN 0.078 nan 8.230 nan 0.000 0.452 234 T N 0.285 114.923 114.554 0.140 0.000 2.907 234 T HA 0.470 4.818 4.350 -0.002 0.000 0.284 234 T C -0.072 174.633 174.700 0.009 0.000 1.004 234 T CA -0.540 61.574 62.100 0.023 0.000 1.063 234 T CB 1.313 70.138 68.868 -0.072 0.000 0.992 234 T HN 0.704 nan 8.240 nan 0.000 0.483 235 T N 0.224 114.721 114.554 -0.096 0.000 2.930 235 T HA 0.475 4.824 4.350 -0.002 0.000 0.313 235 T C -0.684 173.965 174.700 -0.084 0.000 1.019 235 T CA -1.036 61.056 62.100 -0.012 0.000 1.004 235 T CB 0.455 69.352 68.868 0.050 0.000 0.987 235 T HN 0.423 nan 8.240 nan 0.000 0.456 236 N N 2.517 121.134 118.700 -0.138 0.000 2.425 236 N HA 0.231 4.970 4.740 -0.002 0.000 0.268 236 N C -0.302 175.212 175.510 0.007 0.000 0.991 236 N CA -0.576 52.395 53.050 -0.132 0.000 0.931 236 N CB 1.455 39.797 38.487 -0.240 0.000 1.130 236 N HN 0.799 nan 8.380 nan 0.000 0.493 237 E N 2.026 122.204 120.200 -0.036 0.000 2.392 237 E HA 0.154 4.503 4.350 -0.002 0.000 0.264 237 E C -0.907 175.604 176.600 -0.148 0.000 1.024 237 E CA 0.170 56.452 56.400 -0.197 0.000 0.903 237 E CB 0.581 30.150 29.700 -0.218 0.000 0.963 237 E HN 0.542 nan 8.360 nan 0.000 0.432 238 T N 2.925 117.360 114.554 -0.198 0.000 2.900 238 T HA 0.213 4.561 4.350 -0.002 0.000 0.303 238 T C -1.176 173.456 174.700 -0.114 0.000 1.142 238 T CA -0.723 61.314 62.100 -0.106 0.000 1.007 238 T CB 1.231 70.072 68.868 -0.046 0.000 1.156 238 T HN 0.514 nan 8.240 nan 0.000 0.490 239 E N 1.341 121.504 120.200 -0.062 0.000 2.383 239 E HA 0.518 4.867 4.350 -0.002 0.000 0.264 239 E C -0.720 175.878 176.600 -0.003 0.000 1.050 239 E CA -0.266 56.108 56.400 -0.044 0.000 0.896 239 E CB 1.236 30.916 29.700 -0.034 0.000 0.982 239 E HN 0.461 nan 8.360 nan 0.000 0.424 240 S N 1.539 117.252 115.700 0.023 0.000 2.543 240 S HA 0.288 4.757 4.470 -0.002 0.000 0.274 240 S C -1.223 173.435 174.600 0.098 0.000 1.149 240 S CA -0.960 57.304 58.200 0.107 0.000 0.866 240 S CB 1.123 64.445 63.200 0.203 0.000 1.111 240 S HN 0.470 nan 8.310 nan 0.000 0.457 241 R N 2.561 123.121 120.500 0.101 0.000 2.494 241 R HA 0.181 4.520 4.340 -0.002 0.000 0.291 241 R C -0.329 175.936 176.300 -0.059 0.000 0.953 241 R CA 0.885 56.971 56.100 -0.024 0.000 1.098 241 R CB -0.563 29.742 30.300 0.009 0.000 0.911 241 R HN 0.644 nan 8.270 nan 0.000 0.407 242 N N 2.293 120.833 118.700 -0.267 0.000 2.312 242 N HA 0.372 5.111 4.740 -0.002 0.000 0.296 242 N C -1.883 173.291 175.510 -0.560 0.000 1.193 242 N CA -0.575 52.373 53.050 -0.170 0.000 0.773 242 N CB 0.896 39.372 38.487 -0.018 0.000 1.435 242 N HN 0.452 nan 8.380 nan 0.000 0.484 243 Y N 1.457 121.866 120.300 0.181 0.000 2.488 243 Y HA 0.351 4.900 4.550 -0.002 0.000 0.330 243 Y C -1.812 174.131 175.900 0.072 0.000 1.013 243 Y CA -1.548 56.588 58.100 0.060 0.000 1.304 243 Y CB 2.101 40.528 38.460 -0.055 0.000 1.098 243 Y HN 0.574 nan 8.280 nan 0.000 0.498 244 P HA -0.180 nan 4.420 nan 0.000 0.217 244 P C 0.946 178.289 177.300 0.071 0.000 1.148 244 P CA 1.545 64.696 63.100 0.085 0.000 0.828 244 P CB 0.371 32.096 31.700 0.043 0.000 0.783 245 L N -2.005 119.251 121.223 0.055 0.000 2.629 245 L HA 0.062 4.401 4.340 -0.002 0.000 0.230 245 L C 0.850 177.682 176.870 -0.063 0.000 1.151 245 L CA 0.003 54.837 54.840 -0.010 0.000 0.924 245 L CB -0.558 41.471 42.059 -0.049 0.000 1.137 245 L HN -0.002 nan 8.230 nan 0.000 0.457 246 E N 0.798 121.009 120.200 0.018 0.000 3.374 246 E HA -0.371 3.978 4.350 -0.002 0.000 0.375 246 E C 0.968 177.440 176.600 -0.213 0.000 1.535 246 E CA 1.650 58.048 56.400 -0.003 0.000 1.664 246 E CB -0.735 28.987 29.700 0.037 0.000 1.707 246 E HN 0.307 nan 8.360 nan 0.000 0.469 247 K N 1.176 121.409 120.400 -0.277 0.000 2.555 247 K HA 0.159 4.478 4.320 -0.002 0.000 0.193 247 K C 1.749 177.839 176.600 -0.850 0.000 1.032 247 K CA 0.660 56.674 56.287 -0.456 0.000 1.004 247 K CB -0.034 32.346 32.500 -0.200 0.000 0.804 247 K HN 0.417 nan 8.250 nan 0.000 0.496 248 A N 1.295 123.544 122.820 -0.953 0.000 2.119 248 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 248 A C 1.706 179.037 177.584 -0.422 0.000 1.152 248 A CA 1.250 52.687 52.037 -1.000 0.000 0.708 248 A CB -0.130 18.504 19.000 -0.610 0.000 0.805 248 A HN 0.318 nan 8.150 nan 0.000 0.460 249 T N -4.837 109.508 114.554 -0.348 0.000 3.393 249 T HA 0.270 4.619 4.350 -0.002 0.000 0.298 249 T C 1.052 175.573 174.700 -0.298 0.000 1.004 249 T CA 0.530 62.494 62.100 -0.227 0.000 0.956 249 T CB 0.161 68.936 68.868 -0.154 0.000 1.182 249 T HN 0.050 nan 8.240 nan 0.000 0.497 250 S N 1.527 116.963 115.700 -0.440 0.000 2.356 250 S HA -0.109 4.359 4.470 -0.002 0.000 0.223 250 S C 1.820 176.093 174.600 -0.546 0.000 1.032 250 S CA 1.073 58.864 58.200 -0.681 0.000 1.005 250 S CB -0.406 62.140 63.200 -1.091 0.000 0.867 250 S HN 0.678 nan 8.310 nan 0.000 0.449 251 H N 0.555 119.523 119.070 -0.170 0.000 2.395 251 H HA 0.127 4.682 4.556 -0.002 0.000 0.299 251 H C 2.256 177.680 175.328 0.161 0.000 1.070 251 H CA 0.737 56.787 56.048 0.004 0.000 1.356 251 H CB -0.420 29.363 29.762 0.034 0.000 1.401 251 H HN 0.256 nan 8.280 nan 0.000 0.524 252 L N 0.639 122.048 121.223 0.310 0.000 1.988 252 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 252 L C 2.364 179.311 176.870 0.128 0.000 1.071 252 L CA 1.153 56.137 54.840 0.240 0.000 0.744 252 L CB -0.266 41.804 42.059 0.017 0.000 0.893 252 L HN 0.167 nan 8.230 nan 0.000 0.433 253 L N -1.100 120.122 121.223 -0.001 0.000 2.044 253 L HA 0.085 4.424 4.340 -0.002 0.000 0.205 253 L C 1.511 178.339 176.870 -0.069 0.000 1.075 253 L CA 0.820 55.647 54.840 -0.021 0.000 0.747 253 L CB -1.014 41.003 42.059 -0.069 0.000 0.903 253 L HN 0.569 nan 8.230 nan 0.000 0.435 254 G N -0.699 107.985 108.800 -0.193 0.000 2.481 254 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.230 254 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.230 254 G C -0.808 173.987 174.900 -0.176 0.000 1.210 254 G CA -0.059 44.938 45.100 -0.171 0.000 0.936 254 G HN 0.460 nan 8.290 nan 0.000 0.583 255 Y N -2.568 117.632 120.300 -0.166 0.000 2.713 255 Y HA 0.720 5.269 4.550 -0.002 0.000 0.335 255 Y C -0.092 175.835 175.900 0.044 0.000 1.222 255 Y CA -0.786 57.268 58.100 -0.077 0.000 1.061 255 Y CB 0.815 39.173 38.460 -0.170 0.000 1.314 255 Y HN 1.712 nan 8.280 nan 0.000 0.453 256 V N -0.285 119.767 119.914 0.230 0.000 2.881 256 V HA 1.120 5.239 4.120 -0.002 0.000 0.316 256 V C -0.109 176.127 176.094 0.236 0.000 1.070 256 V CA -0.087 62.304 62.300 0.153 0.000 0.976 256 V CB 1.149 33.078 31.823 0.177 0.000 1.038 256 V HN 1.693 nan 8.190 nan 0.000 0.446 257 G N 1.137 110.040 108.800 0.172 0.000 2.623 257 G HA2 0.666 4.625 3.960 -0.002 0.000 0.290 257 G HA3 0.666 4.625 3.960 -0.002 0.000 0.290 257 G C -3.419 171.564 174.900 0.138 0.000 1.437 257 G CA -1.037 44.175 45.100 0.186 0.000 0.798 257 G HN 0.752 nan 8.290 nan 0.000 0.488 258 P HA 0.208 nan 4.420 nan 0.000 0.271 258 P C 0.102 177.440 177.300 0.063 0.000 1.216 258 P CA -0.150 63.008 63.100 0.098 0.000 0.771 258 P CB 1.571 33.326 31.700 0.092 0.000 0.864 259 I N 3.516 124.119 120.570 0.054 0.000 2.598 259 I HA -0.013 4.156 4.170 -0.002 0.000 0.284 259 I C 0.689 176.784 176.117 -0.035 0.000 1.140 259 I CA -0.139 61.157 61.300 -0.006 0.000 1.420 259 I CB 0.084 38.093 38.000 0.015 0.000 1.387 259 I HN 0.298 nan 8.210 nan 0.000 0.553 260 N N 4.828 123.478 118.700 -0.083 0.000 2.354 260 N HA -0.003 4.736 4.740 -0.002 0.000 0.246 260 N C 1.140 176.602 175.510 -0.080 0.000 1.285 260 N CA 0.448 53.455 53.050 -0.070 0.000 0.925 260 N CB 1.067 39.505 38.487 -0.082 0.000 1.174 260 N HN 0.757 nan 8.380 nan 0.000 0.478 261 S N 0.252 115.920 115.700 -0.054 0.000 2.356 261 S HA -0.213 4.256 4.470 -0.002 0.000 0.223 261 S C 1.467 176.026 174.600 -0.069 0.000 1.032 261 S CA 1.501 59.673 58.200 -0.046 0.000 1.005 261 S CB -0.464 62.719 63.200 -0.027 0.000 0.867 261 S HN 0.761 nan 8.310 nan 0.000 0.449 262 E N 1.760 121.912 120.200 -0.080 0.000 2.077 262 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 262 E C 1.988 178.501 176.600 -0.147 0.000 0.989 262 E CA 1.289 57.634 56.400 -0.092 0.000 0.800 262 E CB -0.638 29.013 29.700 -0.082 0.000 0.746 262 E HN 0.680 nan 8.360 nan 0.000 0.452 263 E N 1.094 121.164 120.200 -0.217 0.000 2.097 263 E HA -0.174 4.175 4.350 -0.002 0.000 0.196 263 E C 2.104 178.484 176.600 -0.366 0.000 1.000 263 E CA 1.228 57.388 56.400 -0.401 0.000 0.804 263 E CB -0.268 29.101 29.700 -0.550 0.000 0.740 263 E HN 0.324 nan 8.360 nan 0.000 0.454 264 L N 0.543 121.637 121.223 -0.214 0.000 2.651 264 L HA -0.179 4.160 4.340 -0.002 0.000 0.236 264 L C 1.957 178.790 176.870 -0.062 0.000 1.173 264 L CA 0.936 55.712 54.840 -0.106 0.000 0.843 264 L CB -0.161 41.871 42.059 -0.046 0.000 0.964 264 L HN 0.059 nan 8.230 nan 0.000 0.454 265 K N -0.984 119.364 120.400 -0.086 0.000 2.367 265 K HA 0.081 4.399 4.320 -0.002 0.000 0.195 265 K C 0.419 176.997 176.600 -0.038 0.000 1.060 265 K CA -0.173 56.086 56.287 -0.047 0.000 1.022 265 K CB 0.463 32.936 32.500 -0.045 0.000 0.894 265 K HN 0.167 nan 8.250 nan 0.000 0.540 266 Q N 1.641 121.400 119.800 -0.068 0.000 2.300 266 Q HA -0.045 4.294 4.340 -0.002 0.000 0.280 266 Q C 0.838 176.866 176.000 0.046 0.000 1.033 266 Q CA 0.302 56.092 55.803 -0.021 0.000 0.903 266 Q CB 0.912 29.627 28.738 -0.039 0.000 1.195 266 Q HN 0.151 nan 8.270 nan 0.000 0.386 267 K N 2.123 122.545 120.400 0.037 0.000 2.280 267 K HA -0.215 4.104 4.320 -0.002 0.000 0.202 267 K C 0.563 177.198 176.600 0.058 0.000 1.047 267 K CA 1.583 57.896 56.287 0.042 0.000 0.942 267 K CB 0.108 32.621 32.500 0.021 0.000 0.739 267 K HN 0.555 nan 8.250 nan 0.000 0.457 268 E N 0.356 120.602 120.200 0.076 0.000 2.110 268 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 268 E C 0.637 177.196 176.600 -0.067 0.000 0.988 268 E CA 1.104 57.515 56.400 0.018 0.000 0.804 268 E CB -0.106 29.613 29.700 0.032 0.000 0.745 268 E HN 0.460 nan 8.360 nan 0.000 0.458 269 Y N 0.763 120.949 120.300 -0.190 0.000 2.532 269 Y HA 0.140 4.689 4.550 -0.002 0.000 0.283 269 Y C 0.437 176.351 175.900 0.024 0.000 1.181 269 Y CA -0.233 57.633 58.100 -0.390 0.000 1.256 269 Y CB -0.018 38.042 38.460 -0.667 0.000 1.112 269 Y HN -0.218 nan 8.280 nan 0.000 0.521 270 K N 1.036 121.545 120.400 0.180 0.000 2.307 270 K HA 0.305 4.624 4.320 -0.002 0.000 0.285 270 K C 0.864 177.580 176.600 0.194 0.000 1.073 270 K CA 1.001 57.381 56.287 0.154 0.000 0.996 270 K CB -0.592 31.960 32.500 0.087 0.000 0.994 270 K HN 0.551 nan 8.250 nan 0.000 0.452 271 G N 3.096 112.027 108.800 0.218 0.000 2.273 271 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.162 271 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.162 271 G C -0.720 174.262 174.900 0.136 0.000 1.006 271 G CA -0.588 44.596 45.100 0.140 0.000 0.704 271 G HN 0.492 nan 8.290 nan 0.000 0.487 272 Y N 1.206 121.528 120.300 0.037 0.000 2.334 272 Y HA 0.691 5.240 4.550 -0.002 0.000 0.325 272 Y C 1.288 177.206 175.900 0.029 0.000 1.308 272 Y CA -0.408 57.715 58.100 0.039 0.000 1.389 272 Y CB 0.598 39.124 38.460 0.110 0.000 1.328 272 Y HN -0.121 nan 8.280 nan 0.000 0.532 273 K N 0.099 120.599 120.400 0.167 0.000 2.836 273 K HA 0.158 4.477 4.320 -0.002 0.000 0.300 273 K C 0.161 176.822 176.600 0.102 0.000 1.004 273 K CA -0.118 56.225 56.287 0.092 0.000 1.140 273 K CB 0.108 32.633 32.500 0.042 0.000 1.458 273 K HN 0.619 nan 8.250 nan 0.000 0.550 274 D N 0.184 120.623 120.400 0.063 0.000 2.431 274 D HA -0.057 4.582 4.640 -0.002 0.000 0.227 274 D C 0.687 177.019 176.300 0.053 0.000 1.030 274 D CA 0.587 54.618 54.000 0.052 0.000 0.897 274 D CB 0.289 41.109 40.800 0.033 0.000 1.058 274 D HN 0.478 nan 8.370 nan 0.000 0.500 275 D N 0.958 121.389 120.400 0.050 0.000 2.349 275 D HA 0.145 4.784 4.640 -0.002 0.000 0.214 275 D C 0.602 176.941 176.300 0.065 0.000 1.063 275 D CA -0.223 53.810 54.000 0.054 0.000 0.847 275 D CB -0.165 40.661 40.800 0.044 0.000 0.933 275 D HN -0.044 nan 8.370 nan 0.000 0.513 276 A N 0.916 123.777 122.820 0.070 0.000 2.511 276 A HA 0.432 4.751 4.320 -0.002 0.000 0.242 276 A C 0.548 178.196 177.584 0.108 0.000 1.069 276 A CA -0.426 51.651 52.037 0.067 0.000 0.763 276 A CB 0.321 19.380 19.000 0.099 0.000 1.001 276 A HN 0.354 nan 8.150 nan 0.000 0.498 277 V N 2.274 122.247 119.914 0.099 0.000 2.407 277 V HA 0.719 4.838 4.120 -0.002 0.000 0.278 277 V C 0.015 176.209 176.094 0.166 0.000 1.037 277 V CA -0.531 61.855 62.300 0.142 0.000 0.900 277 V CB 0.092 32.019 31.823 0.173 0.000 0.983 277 V HN 0.844 nan 8.190 nan 0.000 0.459 278 I N 1.689 122.363 120.570 0.174 0.000 3.067 278 I HA 0.973 5.141 4.170 -0.002 0.000 0.312 278 I C 0.540 176.725 176.117 0.114 0.000 1.073 278 I CA -1.010 60.407 61.300 0.195 0.000 1.016 278 I CB 2.053 40.227 38.000 0.290 0.000 1.227 278 I HN 0.743 nan 8.210 nan 0.000 0.456 279 G N 1.841 110.690 108.800 0.082 0.000 2.403 279 G HA2 0.259 4.218 3.960 -0.002 0.000 0.259 279 G HA3 0.259 4.218 3.960 -0.002 0.000 0.259 279 G C 0.265 175.099 174.900 -0.111 0.000 1.244 279 G CA -0.495 44.590 45.100 -0.025 0.000 0.849 279 G HN 0.674 nan 8.290 nan 0.000 0.532 280 K N 0.816 121.012 120.400 -0.339 0.000 2.242 280 K HA 0.145 4.464 4.320 -0.002 0.000 0.200 280 K C 0.914 177.285 176.600 -0.382 0.000 1.050 280 K CA 0.993 57.045 56.287 -0.391 0.000 0.981 280 K CB 0.294 32.433 32.500 -0.602 0.000 0.795 280 K HN 0.564 nan 8.250 nan 0.000 0.477 281 K N -1.623 118.489 120.400 -0.480 0.000 2.428 281 K HA 0.439 4.758 4.320 -0.002 0.000 0.279 281 K C -0.103 176.390 176.600 -0.178 0.000 1.041 281 K CA -0.402 55.724 56.287 -0.270 0.000 0.887 281 K CB 1.525 33.892 32.500 -0.222 0.000 1.535 281 K HN 0.096 nan 8.250 nan 0.000 0.417 282 G N 0.530 109.286 108.800 -0.074 0.000 2.622 282 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.272 282 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.272 282 G C 0.667 175.588 174.900 0.036 0.000 1.308 282 G CA 0.248 45.361 45.100 0.021 0.000 0.919 282 G HN 0.484 nan 8.290 nan 0.000 0.565 283 L N 0.090 121.391 121.223 0.129 0.000 2.079 283 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 283 L C 2.971 179.924 176.870 0.138 0.000 1.081 283 L CA 1.998 56.953 54.840 0.191 0.000 0.752 283 L CB -0.523 41.681 42.059 0.241 0.000 0.896 283 L HN 0.632 nan 8.230 nan 0.000 0.433 284 E N 0.350 120.600 120.200 0.084 0.000 2.097 284 E HA -0.284 4.065 4.350 -0.002 0.000 0.196 284 E C 2.074 178.694 176.600 0.035 0.000 1.000 284 E CA 1.469 57.915 56.400 0.075 0.000 0.804 284 E CB -0.056 29.677 29.700 0.055 0.000 0.740 284 E HN 0.478 nan 8.360 nan 0.000 0.454 285 K N 0.489 120.872 120.400 -0.028 0.000 2.021 285 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 285 K C 2.308 178.850 176.600 -0.097 0.000 1.047 285 K CA 0.372 56.626 56.287 -0.055 0.000 0.943 285 K CB -0.180 32.263 32.500 -0.095 0.000 0.725 285 K HN -0.035 nan 8.250 nan 0.000 0.439 286 L N 0.750 121.881 121.223 -0.154 0.000 2.089 286 L HA -0.199 4.140 4.340 -0.002 0.000 0.213 286 L C 0.856 177.406 176.870 -0.533 0.000 1.079 286 L CA 1.866 56.488 54.840 -0.363 0.000 0.758 286 L CB -0.277 41.526 42.059 -0.427 0.000 0.891 286 L HN 0.302 nan 8.230 nan 0.000 0.433 287 Y N -1.847 118.446 120.300 -0.011 0.000 2.716 287 Y HA 0.134 4.683 4.550 -0.002 0.000 0.260 287 Y C 1.483 177.383 175.900 0.001 0.000 1.141 287 Y CA -0.184 57.913 58.100 -0.005 0.000 1.168 287 Y CB 0.005 38.472 38.460 0.012 0.000 1.189 287 Y HN 0.177 nan 8.280 nan 0.000 0.549 288 D N 1.117 121.559 120.400 0.071 0.000 2.133 288 D HA -0.238 4.401 4.640 -0.002 0.000 0.192 288 D C 1.812 178.158 176.300 0.077 0.000 1.001 288 D CA 1.981 56.029 54.000 0.079 0.000 0.844 288 D CB 0.364 41.195 40.800 0.052 0.000 0.944 288 D HN 0.249 nan 8.370 nan 0.000 0.447 289 K N -0.127 120.305 120.400 0.053 0.000 2.059 289 K HA -0.220 4.099 4.320 -0.002 0.000 0.212 289 K C 2.223 178.830 176.600 0.011 0.000 1.050 289 K CA 1.592 57.888 56.287 0.014 0.000 0.927 289 K CB -0.137 32.370 32.500 0.012 0.000 0.714 289 K HN 0.220 nan 8.250 nan 0.000 0.447 290 K N 0.645 121.081 120.400 0.061 0.000 2.155 290 K HA -0.046 4.273 4.320 -0.002 0.000 0.203 290 K C 2.013 178.636 176.600 0.040 0.000 1.052 290 K CA 0.909 57.222 56.287 0.044 0.000 0.948 290 K CB -0.018 32.515 32.500 0.055 0.000 0.728 290 K HN 0.098 nan 8.250 nan 0.000 0.448 291 L N 0.779 122.041 121.223 0.066 0.000 2.418 291 L HA -0.017 4.322 4.340 -0.002 0.000 0.218 291 L C 0.882 177.813 176.870 0.103 0.000 1.125 291 L CA 0.053 54.940 54.840 0.077 0.000 0.835 291 L CB -0.149 41.969 42.059 0.098 0.000 0.953 291 L HN 0.155 nan 8.230 nan 0.000 0.454 292 Q N 1.071 120.904 119.800 0.054 0.000 2.386 292 Q HA 0.034 4.373 4.340 -0.002 0.000 0.282 292 Q C -0.472 175.546 176.000 0.030 0.000 1.050 292 Q CA 0.730 56.532 55.803 -0.002 0.000 0.918 292 Q CB 0.721 29.360 28.738 -0.165 0.000 1.266 292 Q HN 0.465 nan 8.270 nan 0.000 0.423 293 H N -1.801 117.241 119.070 -0.046 0.000 2.960 293 H HA 0.760 5.315 4.556 -0.002 0.000 0.338 293 H C -1.216 174.091 175.328 -0.036 0.000 1.261 293 H CA -1.066 54.960 56.048 -0.037 0.000 1.136 293 H CB 1.727 31.481 29.762 -0.014 0.000 1.875 293 H HN 0.516 nan 8.280 nan 0.000 0.550 294 E N 0.960 121.174 120.200 0.023 0.000 2.311 294 E HA 0.190 4.539 4.350 -0.002 0.000 0.281 294 E C -1.394 175.255 176.600 0.081 0.000 0.905 294 E CA -0.894 55.499 56.400 -0.011 0.000 0.778 294 E CB 1.716 31.385 29.700 -0.051 0.000 1.240 294 E HN 0.639 nan 8.360 nan 0.000 0.410 295 D N 2.060 122.523 120.400 0.106 0.000 2.382 295 D HA 0.323 4.962 4.640 -0.002 0.000 0.240 295 D C 0.251 176.604 176.300 0.090 0.000 1.146 295 D CA 0.458 54.523 54.000 0.109 0.000 0.897 295 D CB 1.357 42.230 40.800 0.122 0.000 1.197 295 D HN 0.509 nan 8.370 nan 0.000 0.432 296 G N -0.502 108.338 108.800 0.066 0.000 2.887 296 G HA2 0.675 4.634 3.960 -0.002 0.000 0.277 296 G HA3 0.675 4.634 3.960 -0.002 0.000 0.277 296 G C -1.437 173.523 174.900 0.101 0.000 1.346 296 G CA -0.610 44.484 45.100 -0.009 0.000 1.058 296 G HN 0.519 nan 8.290 nan 0.000 0.535 297 Y N -2.200 118.134 120.300 0.058 0.000 2.677 297 Y HA 0.767 5.315 4.550 -0.002 0.000 0.334 297 Y C -0.836 175.095 175.900 0.052 0.000 1.196 297 Y CA -1.810 56.331 58.100 0.069 0.000 1.059 297 Y CB 1.008 39.548 38.460 0.133 0.000 1.315 297 Y HN 0.885 nan 8.280 nan 0.000 0.455 298 R N 0.730 121.400 120.500 0.282 0.000 2.626 298 R HA 0.854 5.193 4.340 -0.002 0.000 0.274 298 R C -2.432 173.943 176.300 0.124 0.000 1.031 298 R CA -1.108 55.090 56.100 0.164 0.000 0.898 298 R CB 2.232 32.570 30.300 0.063 0.000 1.222 298 R HN 0.546 nan 8.270 nan 0.000 0.455 299 V N 2.456 122.417 119.914 0.079 0.000 2.384 299 V HA 0.575 4.694 4.120 -0.002 0.000 0.287 299 V C -0.116 175.982 176.094 0.006 0.000 1.020 299 V CA -0.269 62.017 62.300 -0.023 0.000 0.850 299 V CB 1.435 33.208 31.823 -0.082 0.000 0.987 299 V HN 1.037 nan 8.190 nan 0.000 0.436 300 T N 2.321 116.881 114.554 0.010 0.000 2.883 300 T HA 0.742 5.091 4.350 -0.002 0.000 0.296 300 T C -0.746 173.934 174.700 -0.034 0.000 1.117 300 T CA -0.725 61.377 62.100 0.002 0.000 1.006 300 T CB 1.929 70.798 68.868 0.002 0.000 1.191 300 T HN 0.283 nan 8.240 nan 0.000 0.508 301 I N 2.060 122.610 120.570 -0.033 0.000 2.330 301 I HA 0.484 4.653 4.170 -0.002 0.000 0.289 301 I C -0.699 175.331 176.117 -0.144 0.000 1.001 301 I CA -0.990 60.275 61.300 -0.058 0.000 1.193 301 I CB 1.500 39.529 38.000 0.048 0.000 1.345 301 I HN 0.411 nan 8.210 nan 0.000 0.461 302 V N 5.049 124.798 119.914 -0.277 0.000 2.581 302 V HA 0.311 4.430 4.120 -0.002 0.000 0.303 302 V C -0.113 175.841 176.094 -0.233 0.000 1.041 302 V CA -0.917 61.181 62.300 -0.337 0.000 0.907 302 V CB 2.102 33.488 31.823 -0.729 0.000 0.994 302 V HN 0.558 nan 8.190 nan 0.000 0.442 303 D N 2.578 122.879 120.400 -0.164 0.000 2.351 303 D HA 0.152 4.791 4.640 -0.002 0.000 0.251 303 D C -0.343 175.904 176.300 -0.089 0.000 1.137 303 D CA -0.176 53.756 54.000 -0.114 0.000 0.879 303 D CB 1.086 41.830 40.800 -0.092 0.000 1.181 303 D HN 0.519 nan 8.370 nan 0.000 0.448 304 D N 2.363 122.725 120.400 -0.065 0.000 2.449 304 D HA -0.048 4.591 4.640 -0.002 0.000 0.236 304 D C 1.381 177.671 176.300 -0.016 0.000 1.149 304 D CA 0.283 54.266 54.000 -0.028 0.000 0.878 304 D CB 0.536 41.323 40.800 -0.021 0.000 1.198 304 D HN 0.390 nan 8.370 nan 0.000 0.446 305 N N 0.528 119.231 118.700 0.006 0.000 3.841 305 N HA -0.336 4.403 4.740 -0.002 0.000 0.224 305 N C 1.510 177.022 175.510 0.004 0.000 0.190 305 N CA 2.388 55.443 53.050 0.007 0.000 3.178 305 N CB -1.600 36.886 38.487 -0.001 0.000 1.264 305 N HN 0.512 nan 8.380 nan 0.000 0.308 306 S N 1.842 117.536 115.700 -0.010 0.000 2.428 306 S HA -0.215 4.254 4.470 -0.002 0.000 0.240 306 S C 0.833 175.427 174.600 -0.010 0.000 1.036 306 S CA 1.815 60.007 58.200 -0.015 0.000 1.009 306 S CB -0.458 62.725 63.200 -0.028 0.000 0.803 306 S HN 0.524 nan 8.310 nan 0.000 0.486 307 N N 2.006 120.701 118.700 -0.008 0.000 2.721 307 N HA -0.130 4.609 4.740 -0.002 0.000 0.249 307 N C -0.458 175.039 175.510 -0.021 0.000 1.072 307 N CA 1.384 54.439 53.050 0.008 0.000 0.710 307 N CB -1.618 36.903 38.487 0.057 0.000 0.993 307 N HN 0.935 nan 8.380 nan 0.000 0.547 308 T N -1.433 113.090 114.554 -0.053 0.000 2.767 308 T HA 0.550 4.899 4.350 -0.002 0.000 0.288 308 T C 0.557 175.202 174.700 -0.092 0.000 0.963 308 T CA -0.812 61.252 62.100 -0.060 0.000 1.019 308 T CB 1.305 70.136 68.868 -0.061 0.000 0.923 308 T HN 0.063 nan 8.240 nan 0.000 0.468 309 I N 3.582 124.104 120.570 -0.079 0.000 2.671 309 I HA 0.215 4.384 4.170 -0.002 0.000 0.285 309 I C 1.491 177.528 176.117 -0.133 0.000 1.148 309 I CA 0.014 61.258 61.300 -0.094 0.000 1.386 309 I CB -0.185 37.782 38.000 -0.054 0.000 1.406 309 I HN 0.947 nan 8.210 nan 0.000 0.540 310 A N 6.138 128.853 122.820 -0.176 0.000 1.903 310 A HA 0.047 4.366 4.320 -0.002 0.000 0.213 310 A C 0.750 178.025 177.584 -0.516 0.000 1.185 310 A CA 1.180 53.024 52.037 -0.322 0.000 0.628 310 A CB -0.060 18.770 19.000 -0.282 0.000 0.830 310 A HN 0.663 nan 8.150 nan 0.000 0.446 311 H N -1.845 117.187 119.070 -0.063 0.000 3.038 311 H HA 0.308 4.863 4.556 -0.002 0.000 0.362 311 H C -1.423 173.876 175.328 -0.047 0.000 1.167 311 H CA -0.476 55.541 56.048 -0.052 0.000 1.197 311 H CB 1.180 30.908 29.762 -0.056 0.000 1.840 311 H HN 0.014 nan 8.280 nan 0.000 0.540 312 T N 3.803 118.413 114.554 0.094 0.000 2.753 312 T HA 0.255 4.604 4.350 -0.002 0.000 0.297 312 T C 1.759 176.479 174.700 0.033 0.000 0.981 312 T CA -0.428 61.698 62.100 0.043 0.000 0.956 312 T CB 0.498 69.380 68.868 0.023 0.000 0.936 312 T HN 0.348 nan 8.240 nan 0.000 0.463 313 L N 3.365 124.599 121.223 0.019 0.000 2.102 313 L HA 0.386 4.725 4.340 -0.002 0.000 0.202 313 L C 0.495 177.373 176.870 0.014 0.000 1.076 313 L CA 0.947 55.785 54.840 -0.003 0.000 0.761 313 L CB 0.038 42.084 42.059 -0.022 0.000 0.921 313 L HN 0.496 nan 8.230 nan 0.000 0.444 314 I N -0.834 119.761 120.570 0.042 0.000 2.686 314 I HA 0.310 4.478 4.170 -0.002 0.000 0.295 314 I C -0.889 175.266 176.117 0.063 0.000 1.114 314 I CA -0.487 60.859 61.300 0.077 0.000 1.038 314 I CB 2.858 40.961 38.000 0.170 0.000 1.238 314 I HN -0.048 nan 8.210 nan 0.000 0.420 315 E N 5.297 125.494 120.200 -0.005 0.000 2.307 315 E HA 0.264 4.613 4.350 -0.002 0.000 0.280 315 E C -1.608 174.857 176.600 -0.225 0.000 0.900 315 E CA -0.759 55.580 56.400 -0.102 0.000 0.790 315 E CB 2.019 31.685 29.700 -0.058 0.000 1.261 315 E HN 0.498 nan 8.360 nan 0.000 0.405 316 K N 4.832 124.937 120.400 -0.490 0.000 2.389 316 K HA 0.312 4.631 4.320 -0.002 0.000 0.261 316 K C -0.647 175.762 176.600 -0.318 0.000 1.014 316 K CA -0.609 55.389 56.287 -0.481 0.000 0.920 316 K CB 0.831 32.812 32.500 -0.864 0.000 1.149 316 K HN 0.377 nan 8.250 nan 0.000 0.444 317 K N 3.268 123.564 120.400 -0.173 0.000 2.414 317 K HA -0.023 4.296 4.320 -0.002 0.000 0.272 317 K C 0.074 176.625 176.600 -0.082 0.000 0.993 317 K CA 0.200 56.424 56.287 -0.106 0.000 0.964 317 K CB 0.566 33.024 32.500 -0.070 0.000 0.925 317 K HN 0.575 nan 8.250 nan 0.000 0.487 318 K N 1.702 122.074 120.400 -0.047 0.000 2.258 318 K HA 0.105 4.423 4.320 -0.002 0.000 0.264 318 K C -0.706 175.888 176.600 -0.009 0.000 1.007 318 K CA -0.114 56.165 56.287 -0.014 0.000 0.941 318 K CB 0.608 33.111 32.500 0.005 0.000 0.966 318 K HN 0.303 nan 8.250 nan 0.000 0.480 319 K N 2.494 122.900 120.400 0.011 0.000 2.527 319 K HA 0.183 4.501 4.320 -0.002 0.000 0.240 319 K C -1.193 175.433 176.600 0.043 0.000 0.989 319 K CA -0.696 55.597 56.287 0.009 0.000 0.985 319 K CB 1.076 33.572 32.500 -0.007 0.000 1.221 319 K HN 0.541 nan 8.250 nan 0.000 0.458 320 D N 1.526 121.941 120.400 0.026 0.000 2.399 320 D HA 0.051 4.690 4.640 -0.002 0.000 0.241 320 D C 0.624 176.949 176.300 0.041 0.000 1.133 320 D CA 0.353 54.370 54.000 0.028 0.000 0.890 320 D CB 1.234 42.030 40.800 -0.007 0.000 1.201 320 D HN 0.572 nan 8.370 nan 0.000 0.432 321 G N 1.254 110.090 108.800 0.060 0.000 2.503 321 G HA2 0.235 4.194 3.960 -0.002 0.000 0.257 321 G HA3 0.235 4.194 3.960 -0.002 0.000 0.257 321 G C -0.092 174.818 174.900 0.017 0.000 1.214 321 G CA -0.450 44.685 45.100 0.059 0.000 0.839 321 G HN 0.294 nan 8.290 nan 0.000 0.559 322 K N 0.915 121.322 120.400 0.011 0.000 2.118 322 K HA 0.227 4.545 4.320 -0.002 0.000 0.267 322 K C -0.602 175.995 176.600 -0.006 0.000 0.991 322 K CA -0.676 55.609 56.287 -0.004 0.000 0.916 322 K CB 1.122 33.617 32.500 -0.009 0.000 1.041 322 K HN 0.421 nan 8.250 nan 0.000 0.455 323 D N 1.540 121.930 120.400 -0.016 0.000 2.357 323 D HA 0.218 4.857 4.640 -0.002 0.000 0.242 323 D C -0.024 176.258 176.300 -0.030 0.000 1.153 323 D CA 0.154 54.142 54.000 -0.020 0.000 0.918 323 D CB 0.844 41.629 40.800 -0.025 0.000 1.181 323 D HN 0.281 nan 8.370 nan 0.000 0.435 324 I N 1.090 121.639 120.570 -0.035 0.000 2.447 324 I HA 0.119 4.288 4.170 -0.002 0.000 0.287 324 I C -0.173 175.909 176.117 -0.059 0.000 1.023 324 I CA -0.607 60.655 61.300 -0.064 0.000 1.083 324 I CB 1.965 39.915 38.000 -0.083 0.000 1.245 324 I HN 0.095 nan 8.210 nan 0.000 0.434 325 Q N 6.578 126.338 119.800 -0.067 0.000 2.290 325 Q HA 0.593 4.932 4.340 -0.002 0.000 0.259 325 Q C -1.354 174.610 176.000 -0.060 0.000 0.941 325 Q CA -0.567 55.204 55.803 -0.054 0.000 0.912 325 Q CB 1.571 30.282 28.738 -0.045 0.000 1.244 325 Q HN 0.588 nan 8.270 nan 0.000 0.441 326 L N 1.594 122.786 121.223 -0.051 0.000 2.416 326 L HA 0.401 4.740 4.340 -0.002 0.000 0.263 326 L C 1.469 178.305 176.870 -0.057 0.000 1.065 326 L CA -0.433 54.375 54.840 -0.053 0.000 0.798 326 L CB 1.221 43.250 42.059 -0.049 0.000 1.267 326 L HN 0.829 nan 8.230 nan 0.000 0.467 327 T N -3.123 111.388 114.554 -0.073 0.000 3.065 327 T HA 0.178 4.527 4.350 -0.002 0.000 0.252 327 T C 0.891 175.535 174.700 -0.093 0.000 1.099 327 T CA -0.249 61.793 62.100 -0.097 0.000 1.063 327 T CB 0.007 68.777 68.868 -0.163 0.000 0.948 327 T HN 0.125 nan 8.240 nan 0.000 0.506 328 I N 3.368 123.886 120.570 -0.087 0.000 2.880 328 I HA 0.128 4.297 4.170 -0.002 0.000 0.296 328 I C 0.255 176.339 176.117 -0.055 0.000 1.220 328 I CA 0.078 61.329 61.300 -0.081 0.000 1.435 328 I CB -0.089 37.858 38.000 -0.087 0.000 1.339 328 I HN 0.305 nan 8.210 nan 0.000 0.583 329 D N 4.752 125.130 120.400 -0.035 0.000 2.441 329 D HA 0.452 5.090 4.640 -0.002 0.000 0.231 329 D C 0.750 177.046 176.300 -0.007 0.000 1.073 329 D CA -0.475 53.524 54.000 -0.003 0.000 0.850 329 D CB 1.555 42.392 40.800 0.062 0.000 1.062 329 D HN 0.568 nan 8.370 nan 0.000 0.524 330 A N 4.882 127.694 122.820 -0.013 0.000 1.986 330 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 330 A C 1.949 179.530 177.584 -0.005 0.000 1.171 330 A CA 1.948 53.976 52.037 -0.015 0.000 0.640 330 A CB -0.513 18.480 19.000 -0.012 0.000 0.811 330 A HN 0.713 nan 8.150 nan 0.000 0.451 331 K N -0.697 119.712 120.400 0.015 0.000 2.209 331 K HA -0.031 4.288 4.320 -0.002 0.000 0.204 331 K C 1.466 178.055 176.600 -0.017 0.000 1.048 331 K CA 1.618 57.916 56.287 0.019 0.000 0.940 331 K CB -0.389 32.146 32.500 0.060 0.000 0.729 331 K HN 0.214 nan 8.250 nan 0.000 0.451 332 V N 1.295 121.191 119.914 -0.031 0.000 2.379 332 V HA -0.158 3.961 4.120 -0.002 0.000 0.243 332 V C 2.595 178.644 176.094 -0.075 0.000 1.035 332 V CA 1.675 63.913 62.300 -0.103 0.000 1.035 332 V CB -0.390 31.365 31.823 -0.114 0.000 0.673 332 V HN 0.353 nan 8.190 nan 0.000 0.457 333 Q N 0.916 120.683 119.800 -0.056 0.000 2.112 333 Q HA -0.259 4.080 4.340 -0.002 0.000 0.206 333 Q C 2.170 178.164 176.000 -0.010 0.000 0.987 333 Q CA 2.291 58.062 55.803 -0.053 0.000 0.858 333 Q CB -0.348 28.350 28.738 -0.067 0.000 0.905 333 Q HN 0.589 nan 8.270 nan 0.000 0.420 334 K N -0.874 119.525 120.400 -0.002 0.000 1.967 334 K HA -0.144 4.174 4.320 -0.002 0.000 0.212 334 K C 2.261 178.897 176.600 0.061 0.000 1.044 334 K CA 1.425 57.737 56.287 0.043 0.000 0.942 334 K CB -0.660 31.857 32.500 0.028 0.000 0.726 334 K HN 0.246 nan 8.250 nan 0.000 0.440 335 S N 0.766 116.469 115.700 0.005 0.000 2.381 335 S HA -0.215 4.254 4.470 -0.002 0.000 0.230 335 S C 1.959 176.541 174.600 -0.029 0.000 1.052 335 S CA 1.882 60.069 58.200 -0.022 0.000 1.068 335 S CB -0.436 62.722 63.200 -0.072 0.000 0.918 335 S HN 0.377 nan 8.310 nan 0.000 0.448 336 I N -0.296 120.253 120.570 -0.035 0.000 2.286 336 I HA -0.139 4.030 4.170 -0.002 0.000 0.248 336 I C 2.270 178.392 176.117 0.009 0.000 1.115 336 I CA 1.632 62.909 61.300 -0.040 0.000 1.392 336 I CB -0.496 37.475 38.000 -0.049 0.000 1.065 336 I HN 0.430 nan 8.210 nan 0.000 0.418 337 Y N 2.466 122.733 120.300 -0.054 0.000 2.163 337 Y HA -0.245 4.304 4.550 -0.002 0.000 0.288 337 Y C 2.417 178.301 175.900 -0.026 0.000 1.136 337 Y CA 1.573 59.653 58.100 -0.033 0.000 1.147 337 Y CB -0.441 38.005 38.460 -0.024 0.000 0.987 337 Y HN 0.187 nan 8.280 nan 0.000 0.509 338 N N 0.581 119.256 118.700 -0.043 0.000 2.137 338 N HA -0.205 4.534 4.740 -0.002 0.000 0.190 338 N C 0.357 175.767 175.510 -0.167 0.000 1.017 338 N CA 1.550 54.531 53.050 -0.115 0.000 0.859 338 N CB -0.562 37.917 38.487 -0.013 0.000 1.002 338 N HN 0.490 nan 8.380 nan 0.000 0.428 339 N N 0.078 118.695 118.700 -0.139 0.000 2.378 339 N HA 0.204 4.943 4.740 -0.002 0.000 0.243 339 N C 0.475 175.885 175.510 -0.167 0.000 1.137 339 N CA 0.132 53.097 53.050 -0.141 0.000 0.862 339 N CB 0.557 38.971 38.487 -0.122 0.000 1.116 339 N HN 0.331 nan 8.380 nan 0.000 0.499 340 M N -1.107 118.368 119.600 -0.209 0.000 2.156 340 M HA -0.022 4.457 4.480 -0.002 0.000 0.435 340 M C 1.233 177.393 176.300 -0.233 0.000 0.936 340 M CA 0.103 55.300 55.300 -0.171 0.000 1.097 340 M CB 0.557 33.085 32.600 -0.120 0.000 2.265 340 M HN -0.031 nan 8.290 nan 0.000 0.772 341 K N 0.417 120.539 120.400 -0.463 0.000 2.228 341 K HA -0.102 4.217 4.320 -0.002 0.000 0.205 341 K C 0.934 177.422 176.600 -0.187 0.000 1.045 341 K CA 1.832 57.778 56.287 -0.569 0.000 0.931 341 K CB -0.327 31.706 32.500 -0.778 0.000 0.727 341 K HN 0.322 nan 8.250 nan 0.000 0.458 342 N N 0.642 119.281 118.700 -0.103 0.000 2.388 342 N HA 0.021 4.759 4.740 -0.002 0.000 0.176 342 N C -0.210 175.323 175.510 0.038 0.000 1.062 342 N CA 0.396 53.439 53.050 -0.011 0.000 0.895 342 N CB 0.189 38.679 38.487 0.004 0.000 1.018 342 N HN 0.296 nan 8.380 nan 0.000 0.456 343 D N -0.235 120.192 120.400 0.044 0.000 2.432 343 D HA 0.066 4.705 4.640 -0.002 0.000 0.258 343 D C -0.496 175.877 176.300 0.122 0.000 1.146 343 D CA -0.284 53.779 54.000 0.105 0.000 1.015 343 D CB 1.187 42.076 40.800 0.148 0.000 1.107 343 D HN 0.043 nan 8.370 nan 0.000 0.529 344 Y N -0.555 119.751 120.300 0.009 0.000 2.330 344 Y HA 0.472 5.021 4.550 -0.002 0.000 0.336 344 Y C 0.237 176.114 175.900 -0.038 0.000 1.036 344 Y CA 0.227 58.322 58.100 -0.009 0.000 1.125 344 Y CB 1.013 39.467 38.460 -0.011 0.000 1.194 344 Y HN 0.578 nan 8.280 nan 0.000 0.469 345 G N 2.536 111.131 108.800 -0.341 0.000 2.369 345 G HA2 0.292 4.251 3.960 -0.002 0.000 0.295 345 G HA3 0.292 4.251 3.960 -0.002 0.000 0.295 345 G C -1.582 173.178 174.900 -0.233 0.000 1.298 345 G CA -0.537 44.414 45.100 -0.248 0.000 0.940 345 G HN 1.078 nan 8.290 nan 0.000 0.536 346 S N -1.370 114.218 115.700 -0.187 0.000 2.664 346 S HA 0.915 5.384 4.470 -0.002 0.000 0.304 346 S C 0.092 174.653 174.600 -0.064 0.000 1.099 346 S CA 0.080 58.235 58.200 -0.076 0.000 1.003 346 S CB 2.177 65.373 63.200 -0.006 0.000 1.092 346 S HN 2.328 nan 8.310 nan 0.000 0.525 347 G N 1.159 109.961 108.800 0.004 0.000 2.753 347 G HA2 0.565 4.524 3.960 -0.002 0.000 0.282 347 G HA3 0.565 4.524 3.960 -0.002 0.000 0.282 347 G C -0.677 174.204 174.900 -0.031 0.000 1.512 347 G CA -0.494 44.591 45.100 -0.025 0.000 1.076 347 G HN 1.077 nan 8.290 nan 0.000 0.545 348 T N -0.887 113.649 114.554 -0.029 0.000 2.893 348 T HA 0.863 5.212 4.350 -0.002 0.000 0.291 348 T C -0.351 174.318 174.700 -0.052 0.000 1.028 348 T CA -0.617 61.450 62.100 -0.056 0.000 0.995 348 T CB 2.359 71.215 68.868 -0.020 0.000 1.051 348 T HN 1.521 nan 8.240 nan 0.000 0.470 349 A N 2.582 125.357 122.820 -0.074 0.000 2.449 349 A HA 0.871 5.190 4.320 -0.002 0.000 0.302 349 A C -1.158 176.401 177.584 -0.043 0.000 1.048 349 A CA -0.912 51.096 52.037 -0.050 0.000 0.708 349 A CB 1.325 20.288 19.000 -0.062 0.000 1.274 349 A HN 1.135 nan 8.150 nan 0.000 0.410 350 I N 0.402 120.964 120.570 -0.013 0.000 2.865 350 I HA 0.450 4.619 4.170 -0.002 0.000 0.302 350 I C -1.178 174.969 176.117 0.050 0.000 1.140 350 I CA -0.761 60.536 61.300 -0.004 0.000 1.021 350 I CB 2.277 40.258 38.000 -0.031 0.000 1.233 350 I HN 0.906 nan 8.210 nan 0.000 0.427 351 H N 7.352 126.399 119.070 -0.039 0.000 2.741 351 H HA 0.422 4.977 4.556 -0.002 0.000 0.282 351 H C -2.224 173.091 175.328 -0.022 0.000 1.122 351 H CA -1.962 54.075 56.048 -0.018 0.000 1.293 351 H CB 1.143 30.893 29.762 -0.020 0.000 1.415 351 H HN 0.244 nan 8.280 nan 0.000 0.472 352 P HA -0.262 nan 4.420 nan 0.000 0.217 352 P C 1.073 178.259 177.300 -0.190 0.000 1.158 352 P CA 1.510 64.475 63.100 -0.225 0.000 0.887 352 P CB 0.397 31.927 31.700 -0.283 0.000 0.792 353 Q N -1.414 118.189 119.800 -0.329 0.000 2.170 353 Q HA -0.098 4.241 4.340 -0.002 0.000 0.203 353 Q C 1.961 177.985 176.000 0.039 0.000 0.976 353 Q CA 2.256 57.976 55.803 -0.138 0.000 0.858 353 Q CB -1.395 27.259 28.738 -0.140 0.000 0.907 353 Q HN 0.435 nan 8.270 nan 0.000 0.433 354 T N -6.407 108.240 114.554 0.155 0.000 2.955 354 T HA 0.421 4.770 4.350 -0.002 0.000 0.251 354 T C 1.404 176.241 174.700 0.228 0.000 1.002 354 T CA 0.340 62.578 62.100 0.230 0.000 0.970 354 T CB 0.660 69.713 68.868 0.309 0.000 1.091 354 T HN 0.327 nan 8.240 nan 0.000 0.495 355 G N 1.594 110.484 108.800 0.150 0.000 2.141 355 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.231 355 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.231 355 G C -0.324 174.547 174.900 -0.049 0.000 0.984 355 G CA -0.080 45.089 45.100 0.115 0.000 0.660 355 G HN 0.664 nan 8.290 nan 0.000 0.525 356 E N 0.109 120.246 120.200 -0.105 0.000 2.344 356 E HA 0.416 4.765 4.350 -0.002 0.000 0.270 356 E C 0.596 177.091 176.600 -0.175 0.000 1.021 356 E CA -0.292 55.904 56.400 -0.341 0.000 0.887 356 E CB 0.785 30.367 29.700 -0.197 0.000 0.997 356 E HN 0.359 nan 8.360 nan 0.000 0.429 357 L N 5.087 126.179 121.223 -0.218 0.000 2.342 357 L HA 0.078 4.417 4.340 -0.002 0.000 0.285 357 L C 1.102 177.902 176.870 -0.116 0.000 1.095 357 L CA -0.123 54.634 54.840 -0.137 0.000 0.843 357 L CB 0.237 42.218 42.059 -0.130 0.000 1.201 357 L HN 0.582 nan 8.230 nan 0.000 0.445 358 L N 3.407 124.586 121.223 -0.073 0.000 2.313 358 L HA 0.201 4.539 4.340 -0.002 0.000 0.214 358 L C 0.883 177.704 176.870 -0.082 0.000 1.119 358 L CA 0.365 55.175 54.840 -0.050 0.000 0.809 358 L CB -0.088 41.983 42.059 0.019 0.000 0.933 358 L HN 0.739 nan 8.230 nan 0.000 0.449 359 A N 0.069 122.817 122.820 -0.120 0.000 2.566 359 A HA 0.707 5.026 4.320 -0.002 0.000 0.297 359 A C -1.325 176.108 177.584 -0.251 0.000 1.059 359 A CA -0.364 51.577 52.037 -0.159 0.000 0.691 359 A CB 1.310 20.237 19.000 -0.120 0.000 1.282 359 A HN 0.031 nan 8.150 nan 0.000 0.401 360 L N 2.536 123.535 121.223 -0.373 0.000 2.529 360 L HA 0.458 4.797 4.340 -0.002 0.000 0.258 360 L C -1.175 175.348 176.870 -0.579 0.000 1.032 360 L CA -0.556 53.833 54.840 -0.751 0.000 0.899 360 L CB 1.588 42.884 42.059 -1.271 0.000 1.174 360 L HN 0.476 nan 8.230 nan 0.000 0.458 361 V N 0.955 120.764 119.914 -0.174 0.000 2.555 361 V HA 0.540 4.659 4.120 -0.002 0.000 0.302 361 V C -0.054 176.214 176.094 0.290 0.000 1.038 361 V CA -0.491 61.870 62.300 0.102 0.000 0.887 361 V CB 2.030 33.901 31.823 0.080 0.000 0.991 361 V HN 0.657 nan 8.190 nan 0.000 0.434 362 S N 3.194 119.066 115.700 0.286 0.000 2.659 362 S HA 0.733 5.202 4.470 -0.002 0.000 0.312 362 S C -0.329 174.286 174.600 0.024 0.000 1.114 362 S CA -0.347 57.856 58.200 0.005 0.000 1.063 362 S CB 1.130 64.035 63.200 -0.492 0.000 0.996 362 S HN 1.033 nan 8.310 nan 0.000 0.478 363 T N 3.072 117.603 114.554 -0.038 0.000 2.887 363 T HA 0.733 5.082 4.350 -0.002 0.000 0.288 363 T C -3.204 171.450 174.700 -0.075 0.000 1.021 363 T CA -2.371 59.746 62.100 0.027 0.000 1.000 363 T CB 1.454 70.339 68.868 0.029 0.000 1.034 363 T HN 0.317 nan 8.240 nan 0.000 0.467 364 P HA 0.344 nan 4.420 nan 0.000 0.274 364 P C -0.133 177.314 177.300 0.245 0.000 1.231 364 P CA -0.323 62.859 63.100 0.136 0.000 0.790 364 P CB 0.826 32.608 31.700 0.137 0.000 0.951 365 S N 1.182 117.062 115.700 0.301 0.000 2.590 365 S HA 0.732 5.201 4.470 -0.002 0.000 0.282 365 S C -1.271 173.460 174.600 0.219 0.000 1.136 365 S CA -0.264 58.094 58.200 0.262 0.000 1.030 365 S CB 0.077 63.358 63.200 0.134 0.000 1.195 365 S HN 0.465 nan 8.310 nan 0.000 0.506 366 Y N -0.705 119.569 120.300 -0.044 0.000 2.521 366 Y HA 0.440 4.989 4.550 -0.002 0.000 0.328 366 Y C -1.145 174.686 175.900 -0.116 0.000 1.151 366 Y CA -1.316 56.753 58.100 -0.051 0.000 1.054 366 Y CB 0.193 38.613 38.460 -0.067 0.000 1.338 366 Y HN 0.488 nan 8.280 nan 0.000 0.453 367 D N 2.659 123.125 120.400 0.110 0.000 2.434 367 D HA 0.060 4.699 4.640 -0.002 0.000 0.252 367 D C 1.230 177.559 176.300 0.048 0.000 1.185 367 D CA 0.647 54.685 54.000 0.063 0.000 0.886 367 D CB 1.821 42.730 40.800 0.181 0.000 1.148 367 D HN 0.744 nan 8.370 nan 0.000 0.483 368 V N 3.133 122.876 119.914 -0.285 0.000 2.951 368 V HA -0.136 3.983 4.120 -0.002 0.000 0.255 368 V C 1.696 177.581 176.094 -0.347 0.000 1.088 368 V CA 0.720 62.772 62.300 -0.414 0.000 1.109 368 V CB -1.229 30.177 31.823 -0.696 0.000 0.724 368 V HN 0.508 nan 8.190 nan 0.000 0.471 369 Y N 1.459 121.681 120.300 -0.130 0.000 2.151 369 Y HA -0.049 4.500 4.550 -0.001 0.000 0.284 369 Y C 0.353 176.023 175.900 -0.384 0.000 1.166 369 Y CA 2.293 60.207 58.100 -0.310 0.000 1.163 369 Y CB -2.264 36.094 38.460 -0.170 0.000 0.974 369 Y HN 0.360 nan 8.280 nan 0.000 0.511 370 P HA -0.175 nan 4.420 nan 0.000 0.221 370 P C 0.897 178.095 177.300 -0.170 0.000 1.145 370 P CA 1.530 64.616 63.100 -0.023 0.000 0.795 370 P CB -0.228 31.480 31.700 0.012 0.000 0.775 371 F N -2.221 117.481 119.950 -0.413 0.000 2.710 371 F HA 0.102 4.627 4.527 -0.002 0.000 0.298 371 F C 2.133 177.689 175.800 -0.407 0.000 1.137 371 F CA 0.952 58.619 58.000 -0.556 0.000 1.444 371 F CB -0.711 37.615 39.000 -1.123 0.000 1.111 371 F HN -0.097 nan 8.300 nan 0.000 0.580 372 M N -2.472 117.003 119.600 -0.208 0.000 2.429 372 M HA -0.016 4.463 4.480 -0.002 0.000 0.265 372 M C 1.475 177.815 176.300 0.067 0.000 1.120 372 M CA 1.344 56.589 55.300 -0.093 0.000 1.173 372 M CB -0.372 32.055 32.600 -0.289 0.000 1.343 372 M HN 0.089 nan 8.290 nan 0.000 0.464 373 Y N 0.421 120.778 120.300 0.095 0.000 2.254 373 Y HA 0.354 4.904 4.550 -0.002 0.000 0.274 373 Y C 1.348 177.252 175.900 0.006 0.000 1.093 373 Y CA -0.402 57.740 58.100 0.071 0.000 1.105 373 Y CB -0.239 38.278 38.460 0.095 0.000 1.041 373 Y HN 0.141 nan 8.280 nan 0.000 0.489 374 G N 0.449 109.332 108.800 0.140 0.000 2.704 374 G HA2 0.439 4.398 3.960 -0.002 0.000 0.279 374 G HA3 0.439 4.398 3.960 -0.002 0.000 0.279 374 G C -1.821 173.025 174.900 -0.090 0.000 1.510 374 G CA -0.608 44.495 45.100 0.005 0.000 1.144 374 G HN 0.005 nan 8.290 nan 0.000 0.564 375 M N 3.092 122.579 119.600 -0.188 0.000 2.151 375 M HA 0.472 4.951 4.480 -0.002 0.000 0.349 375 M C 0.664 176.863 176.300 -0.169 0.000 1.284 375 M CA -0.545 54.574 55.300 -0.302 0.000 1.173 375 M CB 0.848 33.093 32.600 -0.592 0.000 1.469 375 M HN 0.398 nan 8.290 nan 0.000 0.439 376 S N 3.470 119.100 115.700 -0.118 0.000 2.549 376 S HA 0.130 4.599 4.470 -0.002 0.000 0.283 376 S C 1.125 175.708 174.600 -0.027 0.000 1.320 376 S CA -0.178 57.983 58.200 -0.066 0.000 1.058 376 S CB 0.382 63.547 63.200 -0.057 0.000 0.882 376 S HN 0.879 nan 8.310 nan 0.000 0.498 377 N N 2.893 121.584 118.700 -0.016 0.000 2.094 377 N HA -0.151 4.588 4.740 -0.002 0.000 0.191 377 N C 1.601 177.105 175.510 -0.010 0.000 1.023 377 N CA 1.793 54.840 53.050 -0.004 0.000 0.857 377 N CB -0.226 38.242 38.487 -0.032 0.000 1.013 377 N HN 0.768 nan 8.380 nan 0.000 0.426 378 E N 0.990 121.178 120.200 -0.020 0.000 2.107 378 E HA -0.068 4.281 4.350 -0.002 0.000 0.191 378 E C 1.375 177.974 176.600 -0.001 0.000 0.982 378 E CA 1.102 57.491 56.400 -0.020 0.000 0.809 378 E CB -0.065 29.620 29.700 -0.025 0.000 0.756 378 E HN 0.397 nan 8.360 nan 0.000 0.459 379 E N -0.759 119.438 120.200 -0.006 0.000 2.153 379 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 379 E C 1.788 178.406 176.600 0.029 0.000 0.988 379 E CA 0.993 57.388 56.400 -0.008 0.000 0.811 379 E CB -0.265 29.408 29.700 -0.045 0.000 0.746 379 E HN 0.484 nan 8.360 nan 0.000 0.466 380 Y N 1.409 121.623 120.300 -0.143 0.000 2.206 380 Y HA -0.171 4.378 4.550 -0.002 0.000 0.292 380 Y C 1.995 177.840 175.900 -0.091 0.000 1.123 380 Y CA 0.384 58.384 58.100 -0.167 0.000 1.142 380 Y CB 0.220 38.560 38.460 -0.199 0.000 1.006 380 Y HN 0.025 nan 8.280 nan 0.000 0.518 381 N N 0.942 119.670 118.700 0.047 0.000 2.061 381 N HA -0.198 4.541 4.740 -0.002 0.000 0.193 381 N C 1.428 176.950 175.510 0.021 0.000 1.030 381 N CA 1.398 54.420 53.050 -0.046 0.000 0.856 381 N CB -0.432 38.016 38.487 -0.065 0.000 1.023 381 N HN 0.293 nan 8.380 nan 0.000 0.424 382 K N 0.964 121.387 120.400 0.039 0.000 2.362 382 K HA -0.056 4.263 4.320 -0.002 0.000 0.202 382 K C 2.004 178.645 176.600 0.069 0.000 1.045 382 K CA 0.532 56.844 56.287 0.042 0.000 0.936 382 K CB -0.261 32.261 32.500 0.036 0.000 0.747 382 K HN 0.340 nan 8.250 nan 0.000 0.467 383 L N -0.820 120.469 121.223 0.111 0.000 2.276 383 L HA -0.025 4.314 4.340 -0.002 0.000 0.194 383 L C 2.575 179.522 176.870 0.128 0.000 1.099 383 L CA 0.908 55.825 54.840 0.128 0.000 0.800 383 L CB -0.886 41.264 42.059 0.152 0.000 0.994 383 L HN 0.064 nan 8.230 nan 0.000 0.475 384 T N 0.025 114.687 114.554 0.179 0.000 2.720 384 T HA -0.208 4.141 4.350 -0.002 0.000 0.268 384 T C 0.985 175.704 174.700 0.032 0.000 1.037 384 T CA 1.369 63.529 62.100 0.100 0.000 1.144 384 T CB -0.213 68.638 68.868 -0.028 0.000 0.864 384 T HN 0.273 nan 8.240 nan 0.000 0.444 385 E N 1.744 121.949 120.200 0.008 0.000 2.368 385 E HA 0.154 4.503 4.350 -0.002 0.000 0.283 385 E C -0.670 175.942 176.600 0.021 0.000 1.476 385 E CA -0.260 56.139 56.400 -0.001 0.000 1.786 385 E CB 0.105 29.790 29.700 -0.025 0.000 1.518 385 E HN 0.383 nan 8.360 nan 0.000 0.456 386 D N 0.839 121.264 120.400 0.041 0.000 2.505 386 D HA 0.114 4.753 4.640 -0.002 0.000 0.249 386 D C 0.450 176.787 176.300 0.061 0.000 1.082 386 D CA -0.594 53.438 54.000 0.053 0.000 0.839 386 D CB 1.230 42.074 40.800 0.074 0.000 1.317 386 D HN -0.171 nan 8.370 nan 0.000 0.497 387 K N 2.277 122.707 120.400 0.051 0.000 2.487 387 K HA 0.067 4.386 4.320 -0.002 0.000 0.192 387 K C 1.046 177.699 176.600 0.088 0.000 1.027 387 K CA 0.205 56.519 56.287 0.045 0.000 1.054 387 K CB 0.399 32.902 32.500 0.004 0.000 0.824 387 K HN 0.299 nan 8.250 nan 0.000 0.510 388 K N 0.704 121.187 120.400 0.139 0.000 2.356 388 K HA 0.035 4.354 4.320 -0.002 0.000 0.195 388 K C -0.240 176.541 176.600 0.301 0.000 1.037 388 K CA 0.028 56.472 56.287 0.262 0.000 1.014 388 K CB 0.295 32.907 32.500 0.186 0.000 0.815 388 K HN 0.217 nan 8.250 nan 0.000 0.507 389 E N 0.209 120.521 120.200 0.187 0.000 2.273 389 E HA -0.165 4.184 4.350 -0.002 0.000 0.177 389 E C -2.143 174.515 176.600 0.097 0.000 1.511 389 E CA -0.256 56.223 56.400 0.132 0.000 0.675 389 E CB -0.839 28.947 29.700 0.144 0.000 1.094 389 E HN 0.158 nan 8.360 nan 0.000 0.348 390 P HA -0.123 nan 4.420 nan 0.000 0.223 390 P C 0.905 178.392 177.300 0.313 0.000 1.151 390 P CA 0.751 63.983 63.100 0.221 0.000 0.787 390 P CB 0.249 32.081 31.700 0.220 0.000 0.788 391 L N -1.545 119.747 121.223 0.115 0.000 2.612 391 L HA 0.097 4.435 4.340 -0.002 0.000 0.230 391 L C 0.794 177.739 176.870 0.125 0.000 1.140 391 L CA 0.546 55.413 54.840 0.045 0.000 0.896 391 L CB -0.612 41.401 42.059 -0.076 0.000 1.065 391 L HN 0.061 nan 8.230 nan 0.000 0.447 392 L N 1.091 122.357 121.223 0.071 0.000 2.272 392 L HA 0.320 4.659 4.340 -0.002 0.000 0.289 392 L C -0.156 176.532 176.870 -0.303 0.000 1.032 392 L CA 0.012 54.805 54.840 -0.079 0.000 0.810 392 L CB 0.973 42.978 42.059 -0.090 0.000 1.205 392 L HN 0.141 nan 8.230 nan 0.000 0.422 393 N N 4.787 123.291 118.700 -0.325 0.000 2.415 393 N HA 0.052 4.790 4.740 -0.002 0.000 0.250 393 N C 0.695 175.840 175.510 -0.609 0.000 1.127 393 N CA 0.067 52.738 53.050 -0.631 0.000 0.945 393 N CB 0.799 39.006 38.487 -0.467 0.000 1.196 393 N HN 0.640 nan 8.380 nan 0.000 0.499 394 K N 2.429 122.452 120.400 -0.627 0.000 2.103 394 K HA -0.088 4.231 4.320 -0.002 0.000 0.204 394 K C 1.418 177.882 176.600 -0.226 0.000 1.052 394 K CA 1.212 57.267 56.287 -0.385 0.000 0.945 394 K CB -0.103 32.177 32.500 -0.367 0.000 0.722 394 K HN 0.599 nan 8.250 nan 0.000 0.443 395 F N 0.718 120.633 119.950 -0.058 0.000 2.748 395 F HA 0.054 4.580 4.527 -0.002 0.000 0.299 395 F C 2.124 178.053 175.800 0.215 0.000 1.154 395 F CA 0.183 58.221 58.000 0.064 0.000 1.446 395 F CB -0.282 38.752 39.000 0.055 0.000 1.112 395 F HN -0.051 nan 8.300 nan 0.000 0.584 396 Q N 1.867 121.614 119.800 -0.088 0.000 2.226 396 Q HA 0.094 4.433 4.340 -0.002 0.000 0.199 396 Q C 1.496 177.553 176.000 0.096 0.000 0.945 396 Q CA 0.605 56.512 55.803 0.173 0.000 0.861 396 Q CB 0.094 28.823 28.738 -0.015 0.000 0.953 396 Q HN 0.704 nan 8.270 nan 0.000 0.490 397 I N -0.257 120.193 120.570 -0.200 0.000 3.360 397 I HA 0.200 4.369 4.170 -0.002 0.000 0.249 397 I C 0.115 176.203 176.117 -0.048 0.000 1.216 397 I CA -0.444 60.646 61.300 -0.351 0.000 0.905 397 I CB 0.344 38.136 38.000 -0.348 0.000 1.618 397 I HN -0.028 nan 8.210 nan 0.000 0.853 398 T N -0.778 113.756 114.554 -0.034 0.000 2.829 398 T HA 0.571 4.920 4.350 -0.002 0.000 0.280 398 T C -0.317 174.438 174.700 0.093 0.000 0.999 398 T CA -0.580 61.571 62.100 0.085 0.000 0.983 398 T CB 1.620 70.554 68.868 0.109 0.000 0.968 398 T HN 0.903 nan 8.240 nan 0.000 0.446 399 T N 0.539 115.188 114.554 0.160 0.000 2.864 399 T HA 0.585 4.934 4.350 -0.002 0.000 0.289 399 T C -0.367 174.466 174.700 0.222 0.000 1.082 399 T CA -0.640 61.583 62.100 0.204 0.000 1.009 399 T CB 1.740 70.777 68.868 0.283 0.000 1.234 399 T HN 0.836 nan 8.240 nan 0.000 0.526 400 S N 2.336 118.179 115.700 0.239 0.000 2.488 400 S HA 0.277 4.746 4.470 -0.002 0.000 0.278 400 S C -1.157 173.542 174.600 0.165 0.000 1.259 400 S CA -1.366 56.941 58.200 0.178 0.000 1.061 400 S CB 0.735 64.035 63.200 0.166 0.000 0.910 400 S HN 0.590 nan 8.310 nan 0.000 0.491 401 P HA 0.047 nan 4.420 nan 0.000 0.219 401 P C 1.035 178.013 177.300 -0.536 0.000 1.146 401 P CA 1.201 64.069 63.100 -0.386 0.000 0.808 401 P CB -0.691 30.866 31.700 -0.239 0.000 0.779 405 Q N 2.400 122.102 119.800 -0.163 0.000 2.181 405 Q HA 0.071 4.410 4.340 -0.002 0.000 0.205 405 Q C 1.943 177.885 176.000 -0.096 0.000 0.980 405 Q CA 1.984 57.732 55.803 -0.091 0.000 0.862 405 Q CB -0.498 28.206 28.738 -0.057 0.000 0.905 405 Q HN 0.679 nan 8.270 nan 0.000 0.429 406 K N -0.223 120.050 120.400 -0.211 0.000 2.089 406 K HA -0.176 4.143 4.320 -0.002 0.000 0.210 406 K C 1.805 178.213 176.600 -0.321 0.000 1.048 406 K CA 1.546 57.534 56.287 -0.499 0.000 0.926 406 K CB -0.250 31.724 32.500 -0.877 0.000 0.714 406 K HN 0.309 nan 8.250 nan 0.000 0.448 407 I N 1.202 121.647 120.570 -0.208 0.000 2.315 407 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 407 I C 2.211 178.220 176.117 -0.179 0.000 1.117 407 I CA 1.279 62.442 61.300 -0.228 0.000 1.404 407 I CB -0.899 36.767 38.000 -0.556 0.000 1.071 407 I HN 0.195 nan 8.210 nan 0.000 0.419 408 L N 0.064 121.204 121.223 -0.138 0.000 2.005 408 L HA -0.192 4.147 4.340 -0.002 0.000 0.207 408 L C 2.573 179.421 176.870 -0.038 0.000 1.072 408 L CA 1.533 56.307 54.840 -0.110 0.000 0.744 408 L CB -1.155 40.844 42.059 -0.099 0.000 0.895 408 L HN 0.184 nan 8.230 nan 0.000 0.433 409 T N 0.207 114.800 114.554 0.065 0.000 2.699 409 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 409 T C 1.995 176.813 174.700 0.195 0.000 1.036 409 T CA 1.498 63.737 62.100 0.232 0.000 1.147 409 T CB -0.291 68.787 68.868 0.349 0.000 0.862 409 T HN 0.468 nan 8.240 nan 0.000 0.446 410 A N 1.568 124.504 122.820 0.194 0.000 1.865 410 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 410 A C 2.366 180.000 177.584 0.083 0.000 1.191 410 A CA 1.819 53.976 52.037 0.199 0.000 0.623 410 A CB -0.744 18.395 19.000 0.231 0.000 0.826 410 A HN 0.490 nan 8.150 nan 0.000 0.444 411 M N -0.590 119.017 119.600 0.011 0.000 2.108 411 M HA -0.155 4.324 4.480 -0.002 0.000 0.261 411 M C 2.136 178.423 176.300 -0.022 0.000 1.066 411 M CA 1.703 56.984 55.300 -0.031 0.000 1.107 411 M CB -0.723 31.823 32.600 -0.090 0.000 1.356 411 M HN 0.411 nan 8.290 nan 0.000 0.406 412 I N 0.010 120.568 120.570 -0.020 0.000 2.163 412 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 412 I C 2.681 178.814 176.117 0.026 0.000 1.085 412 I CA 1.567 62.856 61.300 -0.019 0.000 1.347 412 I CB -1.114 36.865 38.000 -0.034 0.000 1.044 412 I HN 0.378 nan 8.210 nan 0.000 0.408 413 G N 1.070 109.907 108.800 0.063 0.000 2.404 413 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.215 413 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.215 413 G C 1.720 176.646 174.900 0.044 0.000 1.174 413 G CA 0.330 45.467 45.100 0.061 0.000 0.780 413 G HN 0.256 nan 8.290 nan 0.000 0.537 414 L N 0.749 121.998 121.223 0.043 0.000 2.127 414 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 414 L C 2.690 179.568 176.870 0.015 0.000 1.089 414 L CA 1.127 55.986 54.840 0.032 0.000 0.757 414 L CB -0.342 41.734 42.059 0.027 0.000 0.899 414 L HN 0.306 nan 8.230 nan 0.000 0.434 415 N N 0.234 118.937 118.700 0.005 0.000 2.207 415 N HA -0.152 4.587 4.740 -0.002 0.000 0.182 415 N C 1.347 176.858 175.510 0.002 0.000 1.020 415 N CA 0.912 53.958 53.050 -0.006 0.000 0.858 415 N CB 0.018 38.492 38.487 -0.023 0.000 0.991 415 N HN 0.341 nan 8.380 nan 0.000 0.427 416 N N 1.427 120.134 118.700 0.011 0.000 2.571 416 N HA -0.023 4.716 4.740 -0.002 0.000 0.189 416 N C 0.020 175.542 175.510 0.019 0.000 1.154 416 N CA 0.331 53.391 53.050 0.017 0.000 0.907 416 N CB 0.164 38.668 38.487 0.029 0.000 0.977 416 N HN 0.323 nan 8.380 nan 0.000 0.449 417 K N -1.745 118.666 120.400 0.019 0.000 3.495 417 K HA -0.184 4.135 4.320 -0.002 0.000 0.315 417 K C 0.761 177.376 176.600 0.025 0.000 1.301 417 K CA 1.452 57.751 56.287 0.019 0.000 0.985 417 K CB -1.933 30.575 32.500 0.014 0.000 1.244 417 K HN 0.373 nan 8.250 nan 0.000 0.433 418 T N -0.604 113.969 114.554 0.031 0.000 3.361 418 T HA 0.324 4.673 4.350 -0.002 0.000 0.251 418 T C 0.375 175.101 174.700 0.045 0.000 1.131 418 T CA 0.082 62.203 62.100 0.036 0.000 1.001 418 T CB 0.019 68.912 68.868 0.042 0.000 1.003 418 T HN 0.312 nan 8.240 nan 0.000 0.558 419 L N 1.247 122.498 121.223 0.046 0.000 2.611 419 L HA 0.530 4.869 4.340 -0.002 0.000 0.260 419 L C -2.143 174.763 176.870 0.060 0.000 0.924 419 L CA -0.623 54.255 54.840 0.063 0.000 0.901 419 L CB 1.969 44.065 42.059 0.062 0.000 1.369 419 L HN 0.398 nan 8.230 nan 0.000 0.415 420 D N 0.795 121.236 120.400 0.069 0.000 2.752 420 D HA 0.249 4.888 4.640 -0.002 0.000 0.313 420 D C -0.522 175.814 176.300 0.060 0.000 1.225 420 D CA -0.450 53.581 54.000 0.053 0.000 0.976 420 D CB 0.661 41.481 40.800 0.034 0.000 1.443 420 D HN 0.473 nan 8.370 nan 0.000 0.515 421 D N -0.730 119.692 120.400 0.038 0.000 2.395 421 D HA -0.003 4.636 4.640 -0.002 0.000 0.250 421 D C 0.173 176.486 176.300 0.023 0.000 1.203 421 D CA 0.109 54.126 54.000 0.028 0.000 0.872 421 D CB -0.026 40.782 40.800 0.014 0.000 0.941 421 D HN 0.472 nan 8.370 nan 0.000 0.504 422 K N -1.033 119.388 120.400 0.035 0.000 2.529 422 K HA 0.086 4.405 4.320 -0.002 0.000 0.215 422 K C 0.240 176.864 176.600 0.041 0.000 1.286 422 K CA -0.193 56.109 56.287 0.025 0.000 0.997 422 K CB 0.815 33.322 32.500 0.013 0.000 1.063 422 K HN -0.088 nan 8.250 nan 0.000 0.590 423 T N 1.470 116.071 114.554 0.078 0.000 2.916 423 T HA 0.182 4.531 4.350 -0.002 0.000 0.303 423 T C -0.150 174.674 174.700 0.205 0.000 1.025 423 T CA 0.303 62.472 62.100 0.115 0.000 1.142 423 T CB 1.066 70.035 68.868 0.168 0.000 0.947 423 T HN 0.031 nan 8.240 nan 0.000 0.544 424 S N 1.827 117.615 115.700 0.147 0.000 2.556 424 S HA 0.674 5.142 4.470 -0.002 0.000 0.271 424 S C -2.140 172.527 174.600 0.112 0.000 1.135 424 S CA -0.769 57.571 58.200 0.233 0.000 0.858 424 S CB 0.875 64.122 63.200 0.079 0.000 1.114 424 S HN 0.529 nan 8.310 nan 0.000 0.468 425 Y N 1.658 122.008 120.300 0.084 0.000 2.406 425 Y HA 0.437 4.986 4.550 -0.002 0.000 0.340 425 Y C -0.012 175.879 175.900 -0.015 0.000 0.975 425 Y CA -0.943 57.151 58.100 -0.009 0.000 1.056 425 Y CB 1.713 40.111 38.460 -0.103 0.000 1.210 425 Y HN 0.489 nan 8.280 nan 0.000 0.448 426 K N 4.994 125.444 120.400 0.083 0.000 2.338 426 K HA 0.435 4.754 4.320 -0.002 0.000 0.290 426 K C -0.825 175.808 176.600 0.054 0.000 1.069 426 K CA 0.095 56.416 56.287 0.055 0.000 0.941 426 K CB 0.533 33.056 32.500 0.038 0.000 1.023 426 K HN 0.580 nan 8.250 nan 0.000 0.477 427 I N 2.140 122.729 120.570 0.030 0.000 2.433 427 I HA 0.181 4.350 4.170 -0.002 0.000 0.292 427 I C -0.604 175.535 176.117 0.037 0.000 1.001 427 I CA -0.775 60.530 61.300 0.009 0.000 1.119 427 I CB 1.884 39.857 38.000 -0.045 0.000 1.289 427 I HN 0.530 nan 8.210 nan 0.000 0.438 428 D N 4.244 124.687 120.400 0.072 0.000 2.787 428 D HA 0.671 5.310 4.640 -0.002 0.000 0.246 428 D C 0.121 176.462 176.300 0.069 0.000 1.150 428 D CA 0.454 54.490 54.000 0.060 0.000 0.864 428 D CB 1.768 42.604 40.800 0.060 0.000 1.481 428 D HN 0.856 nan 8.370 nan 0.000 0.509 429 G N 3.206 112.032 108.800 0.043 0.000 2.584 429 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.229 429 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.229 429 G C 0.433 175.357 174.900 0.041 0.000 1.320 429 G CA 0.205 45.328 45.100 0.038 0.000 0.891 429 G HN 0.556 nan 8.290 nan 0.000 0.573 430 K N 0.091 120.517 120.400 0.043 0.000 2.225 430 K HA 0.280 4.599 4.320 -0.002 0.000 0.204 430 K C 1.845 178.496 176.600 0.084 0.000 1.047 430 K CA 0.570 56.883 56.287 0.043 0.000 0.970 430 K CB -0.023 32.488 32.500 0.018 0.000 0.939 430 K HN 0.793 nan 8.250 nan 0.000 0.472 431 G N 0.562 109.422 108.800 0.099 0.000 2.588 431 G HA2 0.233 4.192 3.960 -0.002 0.000 0.278 431 G HA3 0.233 4.192 3.960 -0.002 0.000 0.278 431 G C -1.319 173.731 174.900 0.251 0.000 1.307 431 G CA -0.159 45.027 45.100 0.142 0.000 1.016 431 G HN 0.383 nan 8.290 nan 0.000 0.503 432 W N -0.938 120.357 121.300 -0.008 0.000 3.536 432 W HA 0.388 5.047 4.660 -0.002 0.000 0.301 432 W C -1.239 175.217 176.519 -0.106 0.000 1.092 432 W CA -0.630 56.682 57.345 -0.056 0.000 1.070 432 W CB 0.238 29.666 29.460 -0.054 0.000 1.335 432 W HN 0.938 nan 8.180 nan 0.000 0.565 433 Q N 3.613 122.628 119.800 -1.308 0.000 2.590 433 Q HA 0.386 4.725 4.340 -0.002 0.000 0.295 433 Q C -0.227 174.281 176.000 -2.488 0.000 0.973 433 Q CA -1.020 53.827 55.803 -1.593 0.000 0.768 433 Q CB 2.454 30.705 28.738 -0.813 0.000 1.479 433 Q HN 0.545 nan 8.270 nan 0.000 0.419 434 K N -0.286 118.703 120.400 -2.352 0.000 2.025 434 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 434 K C -0.272 175.793 176.600 -0.891 0.000 1.049 434 K CA 2.613 58.083 56.287 -1.362 0.000 0.933 434 K CB 0.201 32.201 32.500 -0.834 0.000 0.714 434 K HN 0.783 nan 8.250 nan 0.000 0.438 435 D N -3.138 116.749 120.400 -0.855 0.000 4.052 435 D HA 0.002 4.641 4.640 -0.002 0.000 0.347 435 D C 0.201 176.333 176.300 -0.280 0.000 1.574 435 D CA -0.725 53.014 54.000 -0.435 0.000 0.972 435 D CB 0.299 40.959 40.800 -0.234 0.000 1.472 435 D HN -0.156 nan 8.370 nan 0.000 0.623 436 K N -0.293 120.032 120.400 -0.125 0.000 2.243 436 K HA 0.001 4.320 4.320 -0.002 0.000 0.201 436 K C 1.823 178.450 176.600 0.045 0.000 1.051 436 K CA 1.145 57.406 56.287 -0.042 0.000 0.970 436 K CB -0.089 32.389 32.500 -0.035 0.000 0.755 436 K HN 0.400 nan 8.250 nan 0.000 0.465 437 S N 0.101 115.856 115.700 0.091 0.000 2.374 437 S HA -0.192 4.277 4.470 -0.002 0.000 0.227 437 S C 1.564 176.303 174.600 0.233 0.000 1.037 437 S CA 1.067 59.360 58.200 0.155 0.000 1.024 437 S CB -0.831 62.482 63.200 0.189 0.000 0.861 437 S HN 0.411 nan 8.310 nan 0.000 0.456 438 W N 2.977 124.245 121.300 -0.053 0.000 2.364 438 W HA 0.307 4.966 4.660 -0.002 0.000 0.281 438 W C 1.823 178.320 176.519 -0.037 0.000 1.219 438 W CA 0.591 57.909 57.345 -0.045 0.000 1.220 438 W CB -1.430 27.989 29.460 -0.069 0.000 1.127 438 W HN 0.770 nan 8.180 nan 0.000 0.556 443 V N 2.881 123.082 119.914 0.479 0.000 2.493 443 V HA 0.199 4.318 4.120 -0.002 0.000 0.292 443 V C 1.074 177.331 176.094 0.271 0.000 1.016 443 V CA 0.345 62.895 62.300 0.416 0.000 1.097 443 V CB 0.384 32.508 31.823 0.501 0.000 0.947 443 V HN 0.711 nan 8.190 nan 0.000 0.479 444 T N 3.600 118.256 114.554 0.171 0.000 2.912 444 T HA 0.795 5.144 4.350 -0.002 0.000 0.288 444 T C -0.326 174.389 174.700 0.025 0.000 1.030 444 T CA -1.066 61.099 62.100 0.109 0.000 1.020 444 T CB 2.262 71.200 68.868 0.116 0.000 1.056 444 T HN 0.794 nan 8.240 nan 0.000 0.480 445 R N 0.746 121.267 120.500 0.034 0.000 3.024 445 R HA 0.631 4.970 4.340 -0.002 0.000 0.224 445 R C 0.010 176.382 176.300 0.120 0.000 1.490 445 R CA -1.005 55.117 56.100 0.037 0.000 1.057 445 R CB 0.306 30.619 30.300 0.022 0.000 1.723 445 R HN 0.618 nan 8.270 nan 0.000 0.520 446 Y N -0.617 119.690 120.300 0.012 0.000 2.972 446 Y HA 0.286 4.835 4.550 -0.002 0.000 0.229 446 Y C 0.052 175.964 175.900 0.020 0.000 0.980 446 Y CA 0.226 58.342 58.100 0.027 0.000 1.475 446 Y CB 0.481 38.968 38.460 0.044 0.000 1.459 446 Y HN 0.687 nan 8.280 nan 0.000 0.460 447 E N 2.705 123.156 120.200 0.419 0.000 1.893 447 E HA 0.337 4.686 4.350 -0.002 0.000 0.269 447 E C -0.739 175.912 176.600 0.085 0.000 1.129 447 E CA -0.532 56.011 56.400 0.237 0.000 0.904 447 E CB 0.333 30.194 29.700 0.268 0.000 1.077 447 E HN 0.282 nan 8.360 nan 0.000 0.407 448 V N 2.649 122.574 119.914 0.017 0.000 2.450 448 V HA 0.125 4.244 4.120 -0.002 0.000 0.281 448 V C 0.319 176.416 176.094 0.004 0.000 1.019 448 V CA -0.374 61.929 62.300 0.006 0.000 1.062 448 V CB 0.582 32.397 31.823 -0.014 0.000 0.979 448 V HN 0.393 nan 8.190 nan 0.000 0.477 449 V N 2.326 122.242 119.914 0.003 0.000 2.405 449 V HA 0.467 4.586 4.120 -0.002 0.000 0.253 449 V C 0.188 176.278 176.094 -0.007 0.000 0.963 449 V CA -0.991 61.306 62.300 -0.005 0.000 1.003 449 V CB -0.219 31.597 31.823 -0.012 0.000 1.251 449 V HN 0.835 nan 8.190 nan 0.000 0.520 450 N N 3.065 121.764 118.700 -0.002 0.000 2.217 450 N HA 0.365 5.104 4.740 -0.002 0.000 0.268 450 N C 0.778 176.288 175.510 -0.001 0.000 1.290 450 N CA 1.866 54.918 53.050 0.003 0.000 0.831 450 N CB 1.086 39.577 38.487 0.005 0.000 1.057 450 N HN 1.247 nan 8.380 nan 0.000 0.481 451 G N 1.905 110.707 108.800 0.004 0.000 2.260 451 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.250 451 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.250 451 G C -1.307 173.595 174.900 0.004 0.000 1.340 451 G CA -0.828 44.272 45.100 0.001 0.000 1.056 451 G HN 0.503 nan 8.290 nan 0.000 0.471 452 N N 1.720 120.419 118.700 -0.002 0.000 2.500 452 N HA 0.367 5.106 4.740 -0.002 0.000 0.236 452 N C -0.034 175.468 175.510 -0.014 0.000 1.022 452 N CA -0.228 52.825 53.050 0.005 0.000 0.935 452 N CB 0.869 39.355 38.487 -0.001 0.000 1.147 452 N HN 0.398 nan 8.380 nan 0.000 0.512 453 I N 2.032 122.597 120.570 -0.008 0.000 2.371 453 I HA 0.106 4.275 4.170 -0.002 0.000 0.290 453 I C 0.871 176.883 176.117 -0.176 0.000 1.028 453 I CA -0.585 60.649 61.300 -0.109 0.000 1.345 453 I CB 0.210 38.132 38.000 -0.130 0.000 1.407 453 I HN 0.470 nan 8.210 nan 0.000 0.501 454 D N 4.804 125.030 120.400 -0.291 0.000 2.564 454 D HA 0.255 4.894 4.640 -0.002 0.000 0.273 454 D C 1.047 176.891 176.300 -0.760 0.000 1.192 454 D CA -0.708 53.112 54.000 -0.300 0.000 1.080 454 D CB 0.853 41.572 40.800 -0.135 0.000 1.160 454 D HN 0.226 nan 8.370 nan 0.000 0.607 455 L N 0.020 120.966 121.223 -0.462 0.000 1.970 455 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 455 L C 2.005 178.671 176.870 -0.340 0.000 1.071 455 L CA 1.937 56.506 54.840 -0.452 0.000 0.751 455 L CB -0.734 41.304 42.059 -0.035 0.000 0.889 455 L HN 0.455 nan 8.230 nan 0.000 0.432 456 K N -1.026 119.263 120.400 -0.185 0.000 2.063 456 K HA -0.273 4.046 4.320 -0.002 0.000 0.208 456 K C 2.166 178.691 176.600 -0.125 0.000 1.048 456 K CA 1.730 57.954 56.287 -0.106 0.000 0.928 456 K CB -0.320 32.138 32.500 -0.069 0.000 0.713 456 K HN 0.334 nan 8.250 nan 0.000 0.442 457 Q N 1.075 120.760 119.800 -0.192 0.000 2.124 457 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 457 Q C 1.841 177.741 176.000 -0.166 0.000 0.977 457 Q CA 1.916 57.623 55.803 -0.160 0.000 0.850 457 Q CB -0.272 28.362 28.738 -0.174 0.000 0.901 457 Q HN 0.302 nan 8.270 nan 0.000 0.429 458 A N 0.194 122.812 122.820 -0.336 0.000 1.898 458 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 458 A C 2.149 179.823 177.584 0.150 0.000 1.181 458 A CA 1.433 53.337 52.037 -0.223 0.000 0.620 458 A CB -0.691 17.811 19.000 -0.830 0.000 0.819 458 A HN 0.467 nan 8.150 nan 0.000 0.442 459 I N -0.564 120.094 120.570 0.147 0.000 2.286 459 I HA -0.246 3.923 4.170 -0.002 0.000 0.248 459 I C 2.552 178.734 176.117 0.108 0.000 1.115 459 I CA 1.777 63.202 61.300 0.208 0.000 1.392 459 I CB -0.336 37.755 38.000 0.152 0.000 1.065 459 I HN 0.558 nan 8.210 nan 0.000 0.418 460 E N 1.200 121.432 120.200 0.053 0.000 2.047 460 E HA -0.207 4.142 4.350 -0.002 0.000 0.191 460 E C 1.831 178.465 176.600 0.056 0.000 0.987 460 E CA 1.666 58.093 56.400 0.045 0.000 0.799 460 E CB 0.086 29.791 29.700 0.007 0.000 0.752 460 E HN 0.463 nan 8.360 nan 0.000 0.449 461 S N -0.326 115.401 115.700 0.046 0.000 2.614 461 S HA 0.126 4.595 4.470 -0.002 0.000 0.230 461 S C 0.581 175.237 174.600 0.093 0.000 0.952 461 S CA 0.293 58.526 58.200 0.056 0.000 0.949 461 S CB 0.455 63.677 63.200 0.037 0.000 0.786 461 S HN 0.188 nan 8.310 nan 0.000 0.478 462 S N 1.275 117.049 115.700 0.122 0.000 3.427 462 S HA -0.227 4.242 4.470 -0.002 0.000 0.373 462 S C -0.258 174.438 174.600 0.161 0.000 0.973 462 S CA 0.624 58.907 58.200 0.138 0.000 1.218 462 S CB -2.128 61.128 63.200 0.094 0.000 0.912 462 S HN 0.818 nan 8.310 nan 0.000 0.483 463 D N 1.242 121.762 120.400 0.200 0.000 2.389 463 D HA 0.157 4.796 4.640 -0.002 0.000 0.263 463 D C 1.492 177.908 176.300 0.194 0.000 1.255 463 D CA 0.107 54.193 54.000 0.144 0.000 0.914 463 D CB 0.391 41.231 40.800 0.067 0.000 1.116 463 D HN 0.399 nan 8.370 nan 0.000 0.502 464 N N 3.567 122.264 118.700 -0.005 0.000 2.188 464 N HA -0.124 4.615 4.740 -0.002 0.000 0.184 464 N C 1.650 177.002 175.510 -0.263 0.000 1.018 464 N CA 0.791 53.671 53.050 -0.283 0.000 0.858 464 N CB 0.116 38.195 38.487 -0.681 0.000 0.989 464 N HN 0.548 nan 8.380 nan 0.000 0.426 465 I N 0.363 120.819 120.570 -0.191 0.000 2.252 465 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 465 I C 2.217 178.112 176.117 -0.369 0.000 1.102 465 I CA 0.802 61.929 61.300 -0.288 0.000 1.385 465 I CB -0.356 37.448 38.000 -0.326 0.000 1.064 465 I HN -0.049 nan 8.210 nan 0.000 0.414 466 F N 1.866 121.571 119.950 -0.408 0.000 2.065 466 F HA -0.297 4.228 4.527 -0.002 0.000 0.298 466 F C 2.088 177.486 175.800 -0.671 0.000 1.112 466 F CA 1.870 59.507 58.000 -0.605 0.000 1.212 466 F CB -0.490 38.150 39.000 -0.599 0.000 0.975 466 F HN -0.101 nan 8.300 nan 0.000 0.476 467 F N 0.053 119.875 119.950 -0.213 0.000 2.259 467 F HA 0.050 4.576 4.527 -0.002 0.000 0.298 467 F C 2.503 178.178 175.800 -0.209 0.000 1.088 467 F CA 0.830 58.705 58.000 -0.209 0.000 1.358 467 F CB -1.215 37.815 39.000 0.051 0.000 1.040 467 F HN 0.050 nan 8.300 nan 0.000 0.505 468 A N 0.373 123.205 122.820 0.020 0.000 2.019 468 A HA -0.140 4.178 4.320 -0.002 0.000 0.219 468 A C 2.215 179.726 177.584 -0.121 0.000 1.164 468 A CA 1.276 53.358 52.037 0.075 0.000 0.644 468 A CB -0.490 18.625 19.000 0.192 0.000 0.805 468 A HN 0.336 nan 8.150 nan 0.000 0.449 469 R N -1.082 119.162 120.500 -0.427 0.000 2.210 469 R HA 0.090 4.429 4.340 -0.002 0.000 0.203 469 R C 1.705 177.687 176.300 -0.531 0.000 1.010 469 R CA 0.848 56.633 56.100 -0.526 0.000 1.008 469 R CB -0.179 29.560 30.300 -0.935 0.000 0.923 469 R HN 0.365 nan 8.270 nan 0.000 0.469 470 V N 1.064 120.590 119.914 -0.647 0.000 2.548 470 V HA -0.152 3.967 4.120 -0.002 0.000 0.249 470 V C 2.320 178.326 176.094 -0.148 0.000 1.055 470 V CA 1.911 63.944 62.300 -0.445 0.000 1.065 470 V CB -0.270 31.276 31.823 -0.463 0.000 0.681 470 V HN 0.339 nan 8.190 nan 0.000 0.462 471 A N -0.301 122.437 122.820 -0.136 0.000 1.897 471 A HA -0.037 4.282 4.320 -0.002 0.000 0.215 471 A C 2.161 179.693 177.584 -0.087 0.000 1.181 471 A CA 1.227 53.178 52.037 -0.144 0.000 0.620 471 A CB -0.385 18.400 19.000 -0.359 0.000 0.821 471 A HN 0.471 nan 8.150 nan 0.000 0.443 472 L N -0.770 120.428 121.223 -0.043 0.000 2.093 472 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 472 L C 2.614 179.520 176.870 0.061 0.000 1.085 472 L CA 1.612 56.481 54.840 0.049 0.000 0.755 472 L CB -0.410 41.731 42.059 0.136 0.000 0.904 472 L HN 0.448 nan 8.230 nan 0.000 0.435 473 E N 0.874 121.101 120.200 0.045 0.000 2.051 473 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 473 E C 2.194 178.832 176.600 0.063 0.000 0.991 473 E CA 1.415 57.859 56.400 0.074 0.000 0.799 473 E CB -0.242 29.513 29.700 0.092 0.000 0.748 473 E HN 0.359 nan 8.360 nan 0.000 0.449 474 L N -0.634 120.626 121.223 0.060 0.000 2.141 474 L HA 0.051 4.389 4.340 -0.002 0.000 0.209 474 L C 1.112 178.034 176.870 0.088 0.000 1.094 474 L CA 0.562 55.453 54.840 0.086 0.000 0.763 474 L CB -0.670 41.474 42.059 0.141 0.000 0.908 474 L HN 0.399 nan 8.230 nan 0.000 0.437 475 G N -0.933 107.912 108.800 0.076 0.000 2.716 475 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.686 475 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.686 475 G C 0.678 175.634 174.900 0.094 0.000 1.337 475 G CA -0.069 45.075 45.100 0.073 0.000 0.829 475 G HN 0.283 nan 8.290 nan 0.000 0.599 476 S N 0.378 116.124 115.700 0.077 0.000 2.440 476 S HA -0.172 4.297 4.470 -0.002 0.000 0.238 476 S C 2.028 176.703 174.600 0.125 0.000 1.010 476 S CA 2.003 60.263 58.200 0.099 0.000 0.972 476 S CB -0.085 63.152 63.200 0.061 0.000 0.774 476 S HN 1.016 nan 8.310 nan 0.000 0.501 477 K N 1.377 121.833 120.400 0.093 0.000 2.007 477 K HA -0.020 4.298 4.320 -0.002 0.000 0.206 477 K C 2.232 178.881 176.600 0.082 0.000 1.047 477 K CA 1.152 57.484 56.287 0.076 0.000 0.937 477 K CB -0.185 32.347 32.500 0.053 0.000 0.718 477 K HN 0.340 nan 8.250 nan 0.000 0.438 478 K N -0.173 120.282 120.400 0.092 0.000 2.057 478 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 478 K C 2.059 178.720 176.600 0.102 0.000 1.049 478 K CA 1.545 57.881 56.287 0.082 0.000 0.931 478 K CB -0.292 32.258 32.500 0.082 0.000 0.714 478 K HN 0.116 nan 8.250 nan 0.000 0.440 479 F N 2.540 122.494 119.950 0.008 0.000 2.126 479 F HA -0.244 4.282 4.527 -0.002 0.000 0.299 479 F C 2.395 178.195 175.800 -0.001 0.000 1.096 479 F CA 1.868 59.871 58.000 0.004 0.000 1.255 479 F CB -0.172 38.834 39.000 0.010 0.000 0.997 479 F HN 0.046 nan 8.300 nan 0.000 0.479 480 E N 0.831 121.100 120.200 0.114 0.000 2.023 480 E HA -0.275 4.074 4.350 -0.002 0.000 0.196 480 E C 2.232 178.799 176.600 -0.055 0.000 1.003 480 E CA 2.041 58.456 56.400 0.025 0.000 0.809 480 E CB -0.553 29.188 29.700 0.069 0.000 0.755 480 E HN 0.368 nan 8.360 nan 0.000 0.449 481 K N -0.747 119.637 120.400 -0.028 0.000 2.283 481 K HA -0.048 4.271 4.320 -0.002 0.000 0.202 481 K C 1.949 178.499 176.600 -0.084 0.000 1.048 481 K CA 1.057 57.319 56.287 -0.041 0.000 0.948 481 K CB -0.336 32.155 32.500 -0.015 0.000 0.742 481 K HN 0.293 nan 8.250 nan 0.000 0.458 482 G N 0.908 109.633 108.800 -0.125 0.000 2.394 482 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.215 482 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.215 482 G C 1.417 176.177 174.900 -0.234 0.000 1.165 482 G CA 0.196 45.195 45.100 -0.167 0.000 0.784 482 G HN 0.126 nan 8.290 nan 0.000 0.535 483 M N 0.537 119.935 119.600 -0.336 0.000 2.213 483 M HA 0.021 4.500 4.480 -0.002 0.000 0.263 483 M C 2.276 178.463 176.300 -0.188 0.000 1.062 483 M CA 1.103 56.215 55.300 -0.313 0.000 1.105 483 M CB -0.719 31.656 32.600 -0.374 0.000 1.385 483 M HN 0.276 nan 8.290 nan 0.000 0.417 484 K N 0.472 120.786 120.400 -0.144 0.000 2.228 484 K HA -0.127 4.192 4.320 -0.002 0.000 0.202 484 K C 2.023 178.559 176.600 -0.106 0.000 1.051 484 K CA 0.907 57.138 56.287 -0.093 0.000 0.960 484 K CB 0.122 32.589 32.500 -0.055 0.000 0.743 484 K HN 0.156 nan 8.250 nan 0.000 0.458 485 K N 0.639 120.966 120.400 -0.122 0.000 2.288 485 K HA -0.028 4.291 4.320 -0.002 0.000 0.201 485 K C 1.554 178.045 176.600 -0.181 0.000 1.048 485 K CA 0.656 56.868 56.287 -0.126 0.000 0.956 485 K CB 0.144 32.581 32.500 -0.105 0.000 0.746 485 K HN 0.170 nan 8.250 nan 0.000 0.461 486 L N -0.764 120.337 121.223 -0.202 0.000 2.554 486 L HA 0.132 4.471 4.340 -0.002 0.000 0.226 486 L C 1.216 177.871 176.870 -0.360 0.000 1.137 486 L CA 0.596 55.283 54.840 -0.255 0.000 0.863 486 L CB 0.274 42.204 42.059 -0.214 0.000 0.985 486 L HN 0.528 nan 8.230 nan 0.000 0.451 487 G N -0.418 108.200 108.800 -0.305 0.000 2.195 487 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.224 487 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.224 487 G C 0.247 175.106 174.900 -0.069 0.000 0.990 487 G CA -0.141 44.767 45.100 -0.321 0.000 0.639 487 G HN 0.043 nan 8.290 nan 0.000 0.514 488 V N 1.099 120.964 119.914 -0.082 0.000 2.479 488 V HA 0.518 4.637 4.120 -0.002 0.000 0.281 488 V C 1.657 177.759 176.094 0.014 0.000 1.031 488 V CA 1.542 63.833 62.300 -0.016 0.000 1.038 488 V CB 0.491 32.275 31.823 -0.065 0.000 0.981 488 V HN 1.887 nan 8.190 nan 0.000 0.478 489 G N 4.012 112.852 108.800 0.066 0.000 2.424 489 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.207 489 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.207 489 G C 0.163 175.122 174.900 0.098 0.000 1.061 489 G CA -0.005 45.135 45.100 0.066 0.000 0.657 489 G HN 0.620 nan 8.290 nan 0.000 0.508 490 E N 1.375 121.655 120.200 0.133 0.000 2.416 490 E HA 0.394 4.743 4.350 -0.002 0.000 0.254 490 E C -0.620 176.095 176.600 0.191 0.000 1.241 490 E CA -0.170 56.333 56.400 0.170 0.000 0.969 490 E CB 0.474 30.322 29.700 0.246 0.000 0.999 490 E HN 0.339 nan 8.360 nan 0.000 0.481 491 D N 0.643 121.129 120.400 0.143 0.000 2.302 491 D HA 0.161 4.800 4.640 -0.002 0.000 0.248 491 D C -0.327 175.986 176.300 0.023 0.000 1.094 491 D CA -0.190 53.857 54.000 0.078 0.000 0.897 491 D CB 0.771 41.583 40.800 0.020 0.000 1.200 491 D HN 0.141 nan 8.370 nan 0.000 0.429 492 I N 4.051 124.610 120.570 -0.019 0.000 2.363 492 I HA 0.077 4.246 4.170 -0.002 0.000 0.292 492 I C -1.589 174.322 176.117 -0.343 0.000 1.075 492 I CA -1.453 59.675 61.300 -0.285 0.000 1.333 492 I CB 0.367 38.350 38.000 -0.028 0.000 1.415 492 I HN 0.047 nan 8.210 nan 0.000 0.502 493 P HA 0.027 nan 4.420 nan 0.000 0.235 493 P C -0.148 177.011 177.300 -0.235 0.000 1.720 493 P CA 0.118 62.967 63.100 -0.420 0.000 1.003 493 P CB 0.253 31.606 31.700 -0.578 0.000 1.968 494 S N 1.293 116.961 115.700 -0.052 0.000 2.704 494 S HA 0.358 4.827 4.470 -0.002 0.000 0.305 494 S C 0.639 175.335 174.600 0.160 0.000 1.107 494 S CA -0.666 57.614 58.200 0.133 0.000 0.993 494 S CB 0.985 64.428 63.200 0.406 0.000 1.110 494 S HN 0.180 nan 8.310 nan 0.000 0.534 495 D N 0.589 121.134 120.400 0.241 0.000 2.336 495 D HA 0.140 4.779 4.640 -0.002 0.000 0.228 495 D C -0.405 176.088 176.300 0.321 0.000 1.120 495 D CA 0.090 54.239 54.000 0.249 0.000 0.839 495 D CB -0.393 40.559 40.800 0.253 0.000 0.932 495 D HN 0.350 nan 8.370 nan 0.000 0.509 496 Y N 0.298 120.647 120.300 0.081 0.000 2.519 496 Y HA 0.357 4.906 4.550 -0.002 0.000 0.336 496 Y C -2.786 172.935 175.900 -0.299 0.000 1.089 496 Y CA -2.378 55.655 58.100 -0.112 0.000 1.025 496 Y CB 2.159 40.519 38.460 -0.167 0.000 1.318 496 Y HN -0.247 nan 8.280 nan 0.000 0.452 497 P HA 0.149 nan 4.420 nan 0.000 0.267 497 P C -1.254 175.848 177.300 -0.330 0.000 1.328 497 P CA 0.722 63.535 63.100 -0.479 0.000 0.990 497 P CB -0.579 30.809 31.700 -0.520 0.000 1.168 498 F N 2.932 122.993 119.950 0.186 0.000 2.411 498 F HA 0.280 4.806 4.527 -0.002 0.000 0.352 498 F C 0.930 176.870 175.800 0.233 0.000 1.123 498 F CA -0.997 57.186 58.000 0.305 0.000 1.044 498 F CB 0.713 39.876 39.000 0.272 0.000 1.135 498 F HN 0.214 nan 8.300 nan 0.000 0.461 499 Y N 2.798 123.238 120.300 0.233 0.000 2.712 499 Y HA -0.068 4.481 4.550 -0.002 0.000 0.333 499 Y C 0.908 176.905 175.900 0.162 0.000 1.225 499 Y CA -0.267 57.921 58.100 0.146 0.000 1.499 499 Y CB -0.094 38.432 38.460 0.109 0.000 1.288 499 Y HN 0.464 nan 8.280 nan 0.000 0.575 500 N N 1.874 120.703 118.700 0.215 0.000 2.492 500 N HA 0.243 4.982 4.740 -0.002 0.000 0.260 500 N C 0.025 175.643 175.510 0.180 0.000 1.215 500 N CA -0.111 53.045 53.050 0.178 0.000 0.923 500 N CB 0.764 39.319 38.487 0.113 0.000 1.092 500 N HN 0.725 nan 8.380 nan 0.000 0.448 501 A N 1.902 124.817 122.820 0.159 0.000 2.448 501 A HA 0.043 4.362 4.320 -0.002 0.000 0.239 501 A C 0.209 177.853 177.584 0.100 0.000 1.080 501 A CA 0.003 52.115 52.037 0.125 0.000 0.779 501 A CB 0.228 19.286 19.000 0.097 0.000 1.026 501 A HN 0.512 nan 8.150 nan 0.000 0.499 502 Q N 0.468 120.320 119.800 0.085 0.000 2.372 502 Q HA 0.674 5.013 4.340 -0.002 0.000 0.259 502 Q C -0.647 175.385 176.000 0.054 0.000 0.993 502 Q CA 0.100 55.945 55.803 0.070 0.000 0.854 502 Q CB 1.480 30.261 28.738 0.072 0.000 1.231 502 Q HN 0.709 nan 8.270 nan 0.000 0.462 510 N N 1.766 120.442 118.700 -0.040 0.000 2.499 510 N HA 0.104 4.843 4.740 -0.002 0.000 0.281 510 N C 1.087 176.533 175.510 -0.106 0.000 1.098 510 N CA 0.219 53.220 53.050 -0.082 0.000 0.979 510 N CB 1.267 39.690 38.487 -0.107 0.000 1.121 510 N HN -0.105 nan 8.380 nan 0.000 0.466 511 E N 2.426 122.552 120.200 -0.123 0.000 2.038 511 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 511 E C 1.311 177.765 176.600 -0.243 0.000 1.000 511 E CA 1.309 57.655 56.400 -0.090 0.000 0.803 511 E CB -0.064 29.645 29.700 0.015 0.000 0.750 511 E HN 0.678 nan 8.360 nan 0.000 0.448 512 I N 1.241 121.466 120.570 -0.576 0.000 2.226 512 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 512 I C 2.560 178.514 176.117 -0.272 0.000 1.100 512 I CA 0.570 61.473 61.300 -0.661 0.000 1.374 512 I CB -0.268 37.303 38.000 -0.715 0.000 1.057 512 I HN 0.213 nan 8.210 nan 0.000 0.413 513 L N 1.047 122.143 121.223 -0.212 0.000 2.017 513 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 513 L C 2.374 179.161 176.870 -0.140 0.000 1.073 513 L CA 1.895 56.651 54.840 -0.140 0.000 0.745 513 L CB -0.717 41.280 42.059 -0.103 0.000 0.894 513 L HN 0.296 nan 8.230 nan 0.000 0.432 514 L N -0.196 120.943 121.223 -0.141 0.000 2.046 514 L HA -0.172 4.166 4.340 -0.002 0.000 0.208 514 L C 2.606 179.344 176.870 -0.221 0.000 1.077 514 L CA 1.405 56.122 54.840 -0.206 0.000 0.747 514 L CB -0.311 41.661 42.059 -0.144 0.000 0.896 514 L HN 0.331 nan 8.230 nan 0.000 0.432 515 A N -0.457 122.333 122.820 -0.050 0.000 1.902 515 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 515 A C 1.896 179.540 177.584 0.100 0.000 1.181 515 A CA 1.880 53.989 52.037 0.119 0.000 0.623 515 A CB -0.521 18.730 19.000 0.419 0.000 0.818 515 A HN 0.494 nan 8.150 nan 0.000 0.443 516 D N -0.314 120.053 120.400 -0.054 0.000 2.091 516 D HA -0.057 4.581 4.640 -0.002 0.000 0.199 516 D C 2.275 178.259 176.300 -0.526 0.000 0.980 516 D CA 1.501 55.287 54.000 -0.357 0.000 0.831 516 D CB -0.399 40.254 40.800 -0.244 0.000 0.987 516 D HN 0.335 nan 8.370 nan 0.000 0.460 517 S N 0.453 115.980 115.700 -0.289 0.000 2.387 517 S HA -0.150 4.319 4.470 -0.002 0.000 0.230 517 S C 2.082 176.584 174.600 -0.164 0.000 1.035 517 S CA 1.250 59.337 58.200 -0.189 0.000 1.014 517 S CB -0.642 62.508 63.200 -0.083 0.000 0.836 517 S HN 0.419 nan 8.310 nan 0.000 0.466 518 G N 0.374 108.996 108.800 -0.298 0.000 2.499 518 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.221 518 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.221 518 G C 0.935 175.907 174.900 0.121 0.000 1.109 518 G CA 1.193 46.195 45.100 -0.164 0.000 0.749 518 G HN 0.795 nan 8.290 nan 0.000 0.568 519 Y N -3.124 117.184 120.300 0.014 0.000 2.675 519 Y HA 0.486 5.034 4.550 -0.002 0.000 0.248 519 Y C 1.089 176.983 175.900 -0.010 0.000 1.161 519 Y CA -0.740 57.361 58.100 0.001 0.000 1.203 519 Y CB 0.090 38.581 38.460 0.053 0.000 1.262 519 Y HN 0.251 nan 8.280 nan 0.000 0.544 520 G N 1.347 110.029 108.800 -0.198 0.000 2.131 520 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.201 520 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.201 520 G C 0.135 174.914 174.900 -0.201 0.000 1.000 520 G CA 0.215 45.227 45.100 -0.148 0.000 0.680 520 G HN 0.530 nan 8.290 nan 0.000 0.514 521 Q N -0.291 119.271 119.800 -0.396 0.000 2.129 521 Q HA 0.503 4.841 4.340 -0.002 0.000 0.274 521 Q C 1.189 177.077 176.000 -0.187 0.000 0.854 521 Q CA 0.447 56.091 55.803 -0.266 0.000 1.123 521 Q CB 0.037 28.574 28.738 -0.335 0.000 1.226 521 Q HN 0.613 nan 8.270 nan 0.000 0.454 522 G N -0.009 108.707 108.800 -0.141 0.000 2.849 522 G HA2 0.133 4.092 3.960 -0.002 0.000 0.174 522 G HA3 0.133 4.092 3.960 -0.002 0.000 0.174 522 G C 0.289 175.170 174.900 -0.031 0.000 1.370 522 G CA -0.185 44.865 45.100 -0.082 0.000 1.040 522 G HN 0.256 nan 8.290 nan 0.000 0.582 523 E N -0.410 119.786 120.200 -0.007 0.000 2.501 523 E HA 0.210 4.558 4.350 -0.002 0.000 0.201 523 E C 0.405 177.022 176.600 0.028 0.000 1.016 523 E CA -0.242 56.165 56.400 0.011 0.000 0.920 523 E CB 0.597 30.303 29.700 0.011 0.000 1.023 523 E HN 0.297 nan 8.360 nan 0.000 0.474 524 I N 1.766 122.355 120.570 0.032 0.000 2.529 524 I HA 0.131 4.300 4.170 -0.002 0.000 0.284 524 I C 0.065 176.208 176.117 0.044 0.000 1.082 524 I CA -0.030 61.297 61.300 0.043 0.000 1.406 524 I CB 0.608 38.640 38.000 0.054 0.000 1.405 524 I HN -0.210 nan 8.210 nan 0.000 0.548 525 L N 7.502 128.758 121.223 0.055 0.000 2.436 525 L HA 0.626 4.965 4.340 -0.002 0.000 0.268 525 L C -0.752 176.167 176.870 0.081 0.000 0.974 525 L CA -0.475 54.408 54.840 0.072 0.000 0.826 525 L CB 2.136 44.242 42.059 0.080 0.000 1.291 525 L HN 0.466 nan 8.230 nan 0.000 0.406 526 I N 1.927 122.550 120.570 0.088 0.000 2.769 526 I HA 0.310 4.479 4.170 -0.002 0.000 0.298 526 I C -0.432 175.769 176.117 0.141 0.000 1.128 526 I CA -0.724 60.635 61.300 0.097 0.000 1.031 526 I CB 2.371 40.398 38.000 0.045 0.000 1.235 526 I HN 0.605 nan 8.210 nan 0.000 0.423 527 N N 5.942 124.743 118.700 0.168 0.000 2.497 527 N HA 0.134 4.873 4.740 -0.002 0.000 0.268 527 N C -2.035 173.581 175.510 0.178 0.000 1.171 527 N CA -1.172 52.003 53.050 0.207 0.000 0.948 527 N CB 1.809 40.460 38.487 0.274 0.000 1.069 527 N HN 0.252 nan 8.380 nan 0.000 0.460 528 P HA -0.190 nan 4.420 nan 0.000 0.218 528 P C 1.433 178.799 177.300 0.110 0.000 1.154 528 P CA 1.051 64.308 63.100 0.262 0.000 0.872 528 P CB 0.293 32.172 31.700 0.297 0.000 0.790 529 V N -0.467 119.461 119.914 0.024 0.000 2.407 529 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 529 V C 2.639 178.671 176.094 -0.103 0.000 1.055 529 V CA 1.938 64.147 62.300 -0.153 0.000 1.049 529 V CB -1.270 30.207 31.823 -0.576 0.000 0.662 529 V HN 0.205 nan 8.190 nan 0.000 0.455 530 Q N -0.372 119.412 119.800 -0.027 0.000 2.224 530 Q HA -0.132 4.207 4.340 -0.002 0.000 0.203 530 Q C 2.148 178.187 176.000 0.066 0.000 0.970 530 Q CA 1.491 57.344 55.803 0.085 0.000 0.865 530 Q CB -0.078 28.754 28.738 0.156 0.000 0.922 530 Q HN 0.658 nan 8.270 nan 0.000 0.445 531 I N 0.153 120.742 120.570 0.032 0.000 2.286 531 I HA -0.270 3.899 4.170 -0.002 0.000 0.245 531 I C 2.126 178.269 176.117 0.044 0.000 1.104 531 I CA 0.745 62.053 61.300 0.013 0.000 1.397 531 I CB -0.160 37.769 38.000 -0.120 0.000 1.072 531 I HN 0.269 nan 8.210 nan 0.000 0.417 532 L N -0.069 121.146 121.223 -0.013 0.000 2.046 532 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 532 L C 2.780 179.678 176.870 0.047 0.000 1.077 532 L CA 1.425 56.258 54.840 -0.011 0.000 0.747 532 L CB -0.483 41.556 42.059 -0.033 0.000 0.896 532 L HN 0.262 nan 8.230 nan 0.000 0.432 533 S N 0.103 115.832 115.700 0.048 0.000 2.387 533 S HA -0.194 4.275 4.470 -0.002 0.000 0.230 533 S C 1.865 176.492 174.600 0.045 0.000 1.035 533 S CA 1.394 59.643 58.200 0.082 0.000 1.014 533 S CB -0.195 63.121 63.200 0.194 0.000 0.836 533 S HN 0.327 nan 8.310 nan 0.000 0.466 534 I N -0.677 119.918 120.570 0.041 0.000 2.277 534 I HA -0.067 4.102 4.170 -0.002 0.000 0.243 534 I C 2.001 178.120 176.117 0.003 0.000 1.094 534 I CA 1.010 62.297 61.300 -0.023 0.000 1.393 534 I CB -0.534 37.443 38.000 -0.038 0.000 1.078 534 I HN 0.268 nan 8.210 nan 0.000 0.417 535 Y N 1.679 121.925 120.300 -0.089 0.000 2.256 535 Y HA -0.282 4.267 4.550 -0.002 0.000 0.288 535 Y C 3.050 178.882 175.900 -0.114 0.000 1.155 535 Y CA 1.681 59.730 58.100 -0.085 0.000 1.203 535 Y CB -0.758 37.659 38.460 -0.071 0.000 0.980 535 Y HN 0.279 nan 8.280 nan 0.000 0.530 536 S N -0.417 115.301 115.700 0.030 0.000 2.440 536 S HA -0.215 4.253 4.470 -0.002 0.000 0.238 536 S C 2.238 176.784 174.600 -0.089 0.000 1.010 536 S CA 0.702 58.855 58.200 -0.079 0.000 0.972 536 S CB -0.815 62.351 63.200 -0.057 0.000 0.774 536 S HN 0.376 nan 8.310 nan 0.000 0.501 537 A N 2.083 124.861 122.820 -0.069 0.000 2.032 537 A HA 0.034 4.353 4.320 -0.002 0.000 0.221 537 A C 2.190 179.731 177.584 -0.072 0.000 1.165 537 A CA 1.463 53.455 52.037 -0.075 0.000 0.645 537 A CB -0.876 18.068 19.000 -0.094 0.000 0.807 537 A HN 0.622 nan 8.150 nan 0.000 0.453 538 L N -1.048 120.130 121.223 -0.076 0.000 2.275 538 L HA -0.062 4.277 4.340 -0.002 0.000 0.215 538 L C 1.283 178.133 176.870 -0.032 0.000 1.119 538 L CA 0.829 55.645 54.840 -0.039 0.000 0.790 538 L CB -0.263 41.801 42.059 0.008 0.000 0.919 538 L HN 0.290 nan 8.230 nan 0.000 0.443 539 E N -0.497 119.649 120.200 -0.091 0.000 2.651 539 E HA 0.127 4.476 4.350 -0.002 0.000 0.208 539 E C -0.066 176.484 176.600 -0.082 0.000 0.997 539 E CA 0.081 56.428 56.400 -0.088 0.000 1.020 539 E CB 0.314 29.906 29.700 -0.181 0.000 1.052 539 E HN 0.285 nan 8.360 nan 0.000 0.465 540 N N 1.796 120.459 118.700 -0.062 0.000 2.598 540 N HA 0.002 4.741 4.740 -0.002 0.000 0.295 540 N C -0.622 174.872 175.510 -0.027 0.000 1.729 540 N CA -0.018 53.005 53.050 -0.045 0.000 0.877 540 N CB 0.039 38.498 38.487 -0.045 0.000 1.405 540 N HN -0.068 nan 8.380 nan 0.000 0.491 541 N N 0.953 119.640 118.700 -0.022 0.000 2.727 541 N HA -0.193 4.546 4.740 -0.002 0.000 0.249 541 N C 0.769 176.265 175.510 -0.022 0.000 1.048 541 N CA 1.257 54.298 53.050 -0.016 0.000 0.714 541 N CB -1.551 36.932 38.487 -0.008 0.000 0.959 541 N HN 0.692 nan 8.380 nan 0.000 0.544 542 G N -0.830 107.950 108.800 -0.033 0.000 2.168 542 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.257 542 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.257 542 G C -0.066 174.804 174.900 -0.051 0.000 0.997 542 G CA 0.546 45.619 45.100 -0.045 0.000 0.708 542 G HN 0.581 nan 8.290 nan 0.000 0.520 543 N N -0.361 118.314 118.700 -0.040 0.000 2.314 543 N HA 0.602 5.341 4.740 -0.002 0.000 0.304 543 N C -0.150 175.343 175.510 -0.028 0.000 1.073 543 N CA -0.519 52.511 53.050 -0.034 0.000 0.822 543 N CB 1.563 40.045 38.487 -0.008 0.000 1.280 543 N HN 0.163 nan 8.380 nan 0.000 0.489 544 I N 1.805 122.354 120.570 -0.033 0.000 2.330 544 I HA 0.196 4.364 4.170 -0.002 0.000 0.289 544 I C 0.382 176.584 176.117 0.143 0.000 1.001 544 I CA -0.637 60.666 61.300 0.006 0.000 1.193 544 I CB 0.722 38.642 38.000 -0.133 0.000 1.345 544 I HN 0.215 nan 8.210 nan 0.000 0.461 545 N N 3.748 122.546 118.700 0.163 0.000 2.445 545 N HA 0.373 5.112 4.740 -0.002 0.000 0.264 545 N C -0.166 175.528 175.510 0.307 0.000 1.227 545 N CA -0.268 52.906 53.050 0.205 0.000 0.963 545 N CB 1.610 40.192 38.487 0.158 0.000 1.188 545 N HN 0.654 nan 8.380 nan 0.000 0.491 546 A N 2.098 125.065 122.820 0.244 0.000 2.409 546 A HA 0.281 4.600 4.320 -0.002 0.000 0.267 546 A C -2.104 175.606 177.584 0.210 0.000 1.127 546 A CA -1.110 51.016 52.037 0.149 0.000 0.795 546 A CB -0.127 18.872 19.000 -0.000 0.000 1.061 546 A HN 0.388 nan 8.150 nan 0.000 0.502 547 P HA 0.207 nan 4.420 nan 0.000 0.276 547 P C -0.967 176.452 177.300 0.198 0.000 1.253 547 P CA 0.580 63.740 63.100 0.100 0.000 0.766 547 P CB 0.563 32.230 31.700 -0.054 0.000 0.845 548 H N 3.045 122.157 119.070 0.069 0.000 2.980 548 H HA 0.349 4.904 4.556 -0.002 0.000 0.367 548 H C -0.264 175.111 175.328 0.078 0.000 1.206 548 H CA -1.044 55.066 56.048 0.104 0.000 1.126 548 H CB 1.265 31.067 29.762 0.067 0.000 1.838 548 H HN 0.189 nan 8.280 nan 0.000 0.552 549 L N -0.706 120.577 121.223 0.100 0.000 2.920 549 L HA 0.435 4.773 4.340 -0.002 0.000 0.257 549 L C -0.194 176.684 176.870 0.013 0.000 1.150 549 L CA -0.044 54.789 54.840 -0.012 0.000 0.959 549 L CB -0.111 41.942 42.059 -0.010 0.000 1.321 549 L HN 0.326 nan 8.230 nan 0.000 0.555 550 L N 0.880 122.160 121.223 0.096 0.000 2.289 550 L HA 0.400 4.739 4.340 -0.002 0.000 0.285 550 L C 1.351 178.271 176.870 0.084 0.000 1.049 550 L CA -0.591 54.260 54.840 0.019 0.000 0.804 550 L CB 1.653 43.668 42.059 -0.073 0.000 1.195 550 L HN -0.030 nan 8.230 nan 0.000 0.428 551 K N 1.936 122.343 120.400 0.012 0.000 2.044 551 K HA -0.197 4.122 4.320 -0.002 0.000 0.210 551 K C 1.116 177.731 176.600 0.025 0.000 1.049 551 K CA 1.958 58.258 56.287 0.022 0.000 0.927 551 K CB -0.075 32.414 32.500 -0.018 0.000 0.713 551 K HN 0.778 nan 8.250 nan 0.000 0.443 552 D N -1.242 119.151 120.400 -0.012 0.000 2.325 552 D HA -0.003 4.635 4.640 -0.002 0.000 0.234 552 D C -0.466 175.812 176.300 -0.035 0.000 1.122 552 D CA -0.022 53.964 54.000 -0.024 0.000 0.850 552 D CB -0.240 40.538 40.800 -0.036 0.000 0.921 552 D HN -0.139 nan 8.370 nan 0.000 0.513 553 T N 0.724 115.261 114.554 -0.028 0.000 2.869 553 T HA 0.122 4.471 4.350 -0.002 0.000 0.295 553 T C 0.310 174.880 174.700 -0.216 0.000 0.987 553 T CA -0.571 61.470 62.100 -0.098 0.000 1.109 553 T CB 1.033 69.862 68.868 -0.066 0.000 0.932 553 T HN 0.018 nan 8.240 nan 0.000 0.518 554 K N 3.585 123.871 120.400 -0.189 0.000 2.416 554 K HA 0.067 4.386 4.320 -0.002 0.000 0.283 554 K C 0.223 176.665 176.600 -0.263 0.000 1.037 554 K CA -0.321 55.863 56.287 -0.171 0.000 0.995 554 K CB 0.250 32.691 32.500 -0.099 0.000 0.938 554 K HN 0.439 nan 8.250 nan 0.000 0.475 555 N N 4.743 123.343 118.700 -0.167 0.000 2.400 555 N HA -0.010 4.729 4.740 -0.002 0.000 0.267 555 N C -0.579 174.909 175.510 -0.037 0.000 1.208 555 N CA 0.309 53.304 53.050 -0.091 0.000 0.951 555 N CB 0.490 39.001 38.487 0.040 0.000 1.227 555 N HN 0.467 nan 8.380 nan 0.000 0.488 556 K N -0.898 119.480 120.400 -0.036 0.000 2.318 556 K HA 0.507 4.826 4.320 -0.002 0.000 0.249 556 K C -0.704 175.938 176.600 0.071 0.000 0.942 556 K CA -0.908 55.385 56.287 0.010 0.000 0.808 556 K CB 1.352 33.845 32.500 -0.013 0.000 1.189 556 K HN -0.129 nan 8.250 nan 0.000 0.428 557 V N 3.099 123.064 119.914 0.084 0.000 2.555 557 V HA -0.017 4.102 4.120 -0.002 0.000 0.286 557 V C 0.215 176.431 176.094 0.205 0.000 1.044 557 V CA -0.289 62.086 62.300 0.125 0.000 1.026 557 V CB 0.496 32.369 31.823 0.083 0.000 0.981 557 V HN 0.903 nan 8.190 nan 0.000 0.480 558 W N 5.166 126.474 121.300 0.012 0.000 2.720 558 W HA 0.255 4.914 4.660 -0.002 0.000 0.301 558 W C 0.553 177.075 176.519 0.005 0.000 1.097 558 W CA 0.461 57.814 57.345 0.013 0.000 1.573 558 W CB 0.234 29.706 29.460 0.019 0.000 1.160 558 W HN 0.246 nan 8.180 nan 0.000 0.520 559 K N 2.091 122.459 120.400 -0.054 0.000 2.221 559 K HA 0.307 4.626 4.320 -0.002 0.000 0.258 559 K C -0.699 175.845 176.600 -0.095 0.000 0.944 559 K CA -0.532 55.625 56.287 -0.216 0.000 0.823 559 K CB 1.862 34.072 32.500 -0.483 0.000 1.113 559 K HN 0.016 nan 8.250 nan 0.000 0.431 560 K N 1.860 122.220 120.400 -0.068 0.000 2.138 560 K HA 0.294 4.613 4.320 -0.002 0.000 0.263 560 K C -0.294 176.272 176.600 -0.057 0.000 0.965 560 K CA -0.857 55.405 56.287 -0.041 0.000 0.868 560 K CB 0.743 33.234 32.500 -0.016 0.000 1.083 560 K HN 0.480 nan 8.250 nan 0.000 0.443 561 N N 2.550 121.223 118.700 -0.045 0.000 2.684 561 N HA -0.201 4.538 4.740 -0.002 0.000 0.284 561 N C 0.479 175.952 175.510 -0.063 0.000 1.067 561 N CA 0.730 53.752 53.050 -0.046 0.000 0.791 561 N CB -0.852 37.616 38.487 -0.032 0.000 0.934 561 N HN 0.675 nan 8.380 nan 0.000 0.566 562 I N -2.381 118.141 120.570 -0.080 0.000 3.645 562 I HA 0.320 4.489 4.170 -0.002 0.000 0.300 562 I C 0.758 176.828 176.117 -0.079 0.000 1.260 562 I CA 0.503 61.745 61.300 -0.097 0.000 1.365 562 I CB 0.511 38.429 38.000 -0.136 0.000 1.077 562 I HN 0.254 nan 8.210 nan 0.000 0.439 563 I N 1.782 122.314 120.570 -0.064 0.000 2.649 563 I HA 0.283 4.452 4.170 -0.002 0.000 0.289 563 I C 0.053 176.149 176.117 -0.035 0.000 1.222 563 I CA -0.602 60.668 61.300 -0.050 0.000 1.046 563 I CB 2.064 40.028 38.000 -0.060 0.000 1.272 563 I HN 0.257 nan 8.210 nan 0.000 0.425 564 S N 5.285 120.970 115.700 -0.024 0.000 2.560 564 S HA 0.090 4.559 4.470 -0.002 0.000 0.276 564 S C 0.895 175.488 174.600 -0.013 0.000 1.350 564 S CA -0.089 58.101 58.200 -0.016 0.000 1.024 564 S CB 0.981 64.176 63.200 -0.009 0.000 0.864 564 S HN 0.782 nan 8.310 nan 0.000 0.536 565 K N 1.147 121.542 120.400 -0.008 0.000 2.209 565 K HA -0.141 4.178 4.320 -0.002 0.000 0.204 565 K C 2.221 178.821 176.600 -0.001 0.000 1.048 565 K CA 1.688 57.973 56.287 -0.004 0.000 0.940 565 K CB -0.206 32.293 32.500 -0.002 0.000 0.729 565 K HN 0.909 nan 8.250 nan 0.000 0.451 566 E N 0.588 120.788 120.200 -0.000 0.000 2.060 566 E HA -0.066 4.283 4.350 -0.002 0.000 0.189 566 E C 1.527 178.129 176.600 0.004 0.000 0.974 566 E CA 0.625 57.027 56.400 0.003 0.000 0.808 566 E CB -0.215 29.486 29.700 0.003 0.000 0.768 566 E HN 0.098 nan 8.360 nan 0.000 0.453 567 N N 1.009 119.709 118.700 0.002 0.000 2.443 567 N HA -0.081 4.658 4.740 -0.002 0.000 0.184 567 N C 1.886 177.397 175.510 0.001 0.000 1.037 567 N CA 0.878 53.930 53.050 0.004 0.000 0.896 567 N CB -0.089 38.400 38.487 0.002 0.000 0.959 567 N HN 0.350 nan 8.380 nan 0.000 0.442 568 I N 1.164 121.732 120.570 -0.003 0.000 2.113 568 I HA -0.264 3.904 4.170 -0.002 0.000 0.238 568 I C 2.352 178.475 176.117 0.010 0.000 1.070 568 I CA 0.930 62.228 61.300 -0.003 0.000 1.332 568 I CB -0.387 37.612 38.000 -0.001 0.000 1.044 568 I HN 0.157 nan 8.210 nan 0.000 0.402 569 N N 1.646 120.353 118.700 0.013 0.000 2.192 569 N HA -0.217 4.522 4.740 -0.002 0.000 0.188 569 N C 2.024 177.541 175.510 0.012 0.000 1.013 569 N CA 1.335 54.395 53.050 0.015 0.000 0.863 569 N CB -0.144 38.351 38.487 0.012 0.000 0.990 569 N HN 0.369 nan 8.380 nan 0.000 0.430 570 L N 0.695 121.924 121.223 0.011 0.000 1.989 570 L HA -0.170 4.169 4.340 -0.002 0.000 0.211 570 L C 2.362 179.242 176.870 0.017 0.000 1.071 570 L CA 1.155 56.002 54.840 0.013 0.000 0.749 570 L CB -0.238 41.831 42.059 0.018 0.000 0.890 570 L HN 0.229 nan 8.230 nan 0.000 0.431 571 L N -0.993 120.241 121.223 0.017 0.000 2.109 571 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 571 L C 2.673 179.553 176.870 0.016 0.000 1.086 571 L CA 1.562 56.413 54.840 0.018 0.000 0.760 571 L CB -0.921 41.133 42.059 -0.007 0.000 0.910 571 L HN 0.446 nan 8.230 nan 0.000 0.437 572 T N -4.098 110.468 114.554 0.019 0.000 2.833 572 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 572 T C 1.500 176.199 174.700 -0.001 0.000 1.054 572 T CA 1.173 63.284 62.100 0.018 0.000 1.135 572 T CB -0.301 68.588 68.868 0.035 0.000 0.869 572 T HN 0.188 nan 8.240 nan 0.000 0.466 573 D N 1.711 122.112 120.400 0.002 0.000 2.117 573 D HA 0.005 4.644 4.640 -0.002 0.000 0.197 573 D C 2.413 178.712 176.300 -0.003 0.000 0.987 573 D CA 1.428 55.426 54.000 -0.003 0.000 0.829 573 D CB -0.854 39.944 40.800 -0.003 0.000 0.961 573 D HN 0.566 nan 8.370 nan 0.000 0.460 574 G N 0.784 109.587 108.800 0.005 0.000 2.453 574 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.215 574 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.215 574 G C 1.678 176.589 174.900 0.019 0.000 1.201 574 G CA 0.656 45.763 45.100 0.012 0.000 0.784 574 G HN 0.210 nan 8.290 nan 0.000 0.545 575 M N 0.239 119.848 119.600 0.016 0.000 2.267 575 M HA -0.119 4.360 4.480 -0.002 0.000 0.263 575 M C 2.525 178.821 176.300 -0.008 0.000 1.063 575 M CA 1.618 56.922 55.300 0.007 0.000 1.090 575 M CB -0.222 32.376 32.600 -0.003 0.000 1.392 575 M HN 0.325 nan 8.290 nan 0.000 0.422 576 Q N 0.863 120.652 119.800 -0.018 0.000 2.030 576 Q HA -0.205 4.134 4.340 -0.002 0.000 0.204 576 Q C 2.000 178.008 176.000 0.015 0.000 0.986 576 Q CA 1.754 57.544 55.803 -0.023 0.000 0.843 576 Q CB -0.103 28.621 28.738 -0.023 0.000 0.904 576 Q HN 0.408 nan 8.270 nan 0.000 0.420 577 Q N -0.478 119.334 119.800 0.019 0.000 2.291 577 Q HA -0.051 4.288 4.340 -0.002 0.000 0.205 577 Q C 2.199 178.233 176.000 0.057 0.000 0.970 577 Q CA 1.136 56.955 55.803 0.028 0.000 0.876 577 Q CB -0.425 28.319 28.738 0.010 0.000 0.935 577 Q HN 0.346 nan 8.270 nan 0.000 0.455 578 V N 0.161 120.125 119.914 0.083 0.000 2.332 578 V HA -0.211 3.908 4.120 -0.002 0.000 0.248 578 V C 2.329 178.559 176.094 0.227 0.000 1.055 578 V CA 1.539 63.936 62.300 0.161 0.000 1.038 578 V CB -0.638 31.289 31.823 0.173 0.000 0.651 578 V HN 0.108 nan 8.190 nan 0.000 0.450 579 V N 0.137 120.165 119.914 0.190 0.000 2.300 579 V HA -0.098 4.021 4.120 -0.002 0.000 0.241 579 V C 2.008 178.216 176.094 0.191 0.000 1.034 579 V CA 1.832 64.259 62.300 0.211 0.000 1.021 579 V CB -0.920 30.985 31.823 0.136 0.000 0.662 579 V HN 0.481 nan 8.190 nan 0.000 0.458 580 N N 0.045 118.852 118.700 0.179 0.000 2.651 580 N HA -0.112 4.627 4.740 -0.002 0.000 0.193 580 N C 1.235 176.751 175.510 0.010 0.000 1.149 580 N CA 1.049 54.200 53.050 0.169 0.000 0.933 580 N CB -0.048 38.522 38.487 0.138 0.000 0.974 580 N HN 0.612 nan 8.380 nan 0.000 0.448 581 K N -2.864 117.550 120.400 0.022 0.000 2.890 581 K HA 0.193 4.511 4.320 -0.002 0.000 0.202 581 K C 1.267 177.841 176.600 -0.043 0.000 1.592 581 K CA 0.285 56.556 56.287 -0.027 0.000 1.197 581 K CB -0.044 32.441 32.500 -0.024 0.000 1.913 581 K HN -0.153 nan 8.250 nan 0.000 0.550 582 T N 1.099 115.628 114.554 -0.043 0.000 2.867 582 T HA -0.038 4.311 4.350 -0.002 0.000 0.268 582 T C 0.847 175.326 174.700 -0.369 0.000 1.057 582 T CA 1.046 63.038 62.100 -0.180 0.000 1.136 582 T CB -0.089 68.681 68.868 -0.165 0.000 0.874 582 T HN 0.226 nan 8.240 nan 0.000 0.466 583 H N 0.194 119.290 119.070 0.043 0.000 2.649 583 H HA 0.204 4.759 4.556 -0.002 0.000 0.258 583 H C 1.386 176.718 175.328 0.005 0.000 1.165 583 H CA -0.128 55.928 56.048 0.012 0.000 1.006 583 H CB 0.611 30.379 29.762 0.010 0.000 1.743 583 H HN 0.360 nan 8.280 nan 0.000 0.609 584 K N 1.027 121.479 120.400 0.086 0.000 2.152 584 K HA -0.186 4.133 4.320 -0.002 0.000 0.206 584 K C 1.638 178.275 176.600 0.062 0.000 1.048 584 K CA 1.493 57.832 56.287 0.086 0.000 0.933 584 K CB 0.012 32.484 32.500 -0.048 0.000 0.721 584 K HN 0.242 nan 8.250 nan 0.000 0.447 585 E N 0.274 120.487 120.200 0.022 0.000 2.347 585 E HA -0.134 4.214 4.350 -0.002 0.000 0.196 585 E C 0.670 177.283 176.600 0.021 0.000 1.008 585 E CA 0.806 57.215 56.400 0.015 0.000 0.852 585 E CB 0.140 29.843 29.700 0.003 0.000 0.783 585 E HN 0.419 nan 8.360 nan 0.000 0.505 586 D N -0.137 120.277 120.400 0.023 0.000 2.338 586 D HA 0.027 4.666 4.640 -0.002 0.000 0.224 586 D C 1.703 177.953 176.300 -0.082 0.000 0.967 586 D CA 0.582 54.565 54.000 -0.030 0.000 0.896 586 D CB 0.577 41.350 40.800 -0.046 0.000 1.028 586 D HN 0.242 nan 8.370 nan 0.000 0.493 587 I N -0.598 119.930 120.570 -0.070 0.000 4.655 587 I HA 0.053 4.222 4.170 -0.002 0.000 0.333 587 I C -0.397 175.665 176.117 -0.092 0.000 1.312 587 I CA -0.297 60.939 61.300 -0.107 0.000 1.270 587 I CB 0.834 38.714 38.000 -0.200 0.000 1.318 587 I HN -0.223 nan 8.210 nan 0.000 0.456 588 Y N 4.281 124.507 120.300 -0.124 0.000 2.712 588 Y HA 0.162 4.711 4.550 -0.002 0.000 0.333 588 Y C -0.256 175.500 175.900 -0.239 0.000 1.225 588 Y CA 0.491 58.493 58.100 -0.164 0.000 1.499 588 Y CB 0.321 38.713 38.460 -0.112 0.000 1.288 588 Y HN 0.053 nan 8.280 nan 0.000 0.575 589 R N 3.937 123.803 120.500 -1.057 0.000 2.538 589 R HA 0.155 4.494 4.340 -0.002 0.000 0.292 589 R C 0.753 176.359 176.300 -1.157 0.000 1.008 589 R CA 0.108 55.615 56.100 -0.989 0.000 0.896 589 R CB 1.654 31.157 30.300 -1.329 0.000 1.187 589 R HN 0.895 nan 8.270 nan 0.000 0.440 590 S N 2.099 117.466 115.700 -0.554 0.000 2.368 590 S HA -0.206 4.263 4.470 -0.002 0.000 0.224 590 S C 1.730 176.176 174.600 -0.257 0.000 1.029 590 S CA 1.322 59.382 58.200 -0.235 0.000 0.988 590 S CB -0.598 62.643 63.200 0.067 0.000 0.838 590 S HN 0.734 nan 8.310 nan 0.000 0.462 591 Y N 2.356 122.574 120.300 -0.138 0.000 2.716 591 Y HA 0.568 5.117 4.550 -0.002 0.000 0.302 591 Y C 0.542 176.333 175.900 -0.183 0.000 1.160 591 Y CA -0.817 57.218 58.100 -0.107 0.000 1.362 591 Y CB -0.965 37.459 38.460 -0.059 0.000 0.988 591 Y HN 0.503 nan 8.280 nan 0.000 0.546 592 A N 0.450 122.986 122.820 -0.474 0.000 2.587 592 A HA 0.482 4.800 4.320 -0.002 0.000 0.293 592 A C -0.978 176.338 177.584 -0.447 0.000 1.087 592 A CA -0.910 50.874 52.037 -0.421 0.000 0.692 592 A CB 0.841 19.435 19.000 -0.677 0.000 1.291 592 A HN 0.164 nan 8.150 nan 0.000 0.407 593 N N 1.629 120.151 118.700 -0.296 0.000 3.131 593 N HA 0.252 4.991 4.740 -0.002 0.000 0.312 593 N C -0.750 174.568 175.510 -0.320 0.000 1.433 593 N CA -0.070 52.822 53.050 -0.263 0.000 1.141 593 N CB -0.579 37.825 38.487 -0.138 0.000 1.431 593 N HN 0.592 nan 8.380 nan 0.000 0.523 594 L N 2.039 122.996 121.223 -0.444 0.000 2.453 594 L HA 0.294 4.633 4.340 -0.002 0.000 0.272 594 L C 0.870 177.553 176.870 -0.312 0.000 1.182 594 L CA -0.039 54.536 54.840 -0.442 0.000 0.858 594 L CB 0.305 42.029 42.059 -0.558 0.000 1.120 594 L HN 0.292 nan 8.230 nan 0.000 0.474 595 I N -0.674 119.695 120.570 -0.335 0.000 3.279 595 I HA 1.036 5.205 4.170 -0.002 0.000 0.315 595 I C -0.094 175.893 176.117 -0.215 0.000 1.187 595 I CA -0.541 60.610 61.300 -0.247 0.000 0.953 595 I CB 2.475 40.283 38.000 -0.320 0.000 1.279 595 I HN 0.630 nan 8.210 nan 0.000 0.465 596 G N 1.691 110.403 108.800 -0.147 0.000 2.344 596 G HA2 0.409 4.368 3.960 -0.002 0.000 0.282 596 G HA3 0.409 4.368 3.960 -0.002 0.000 0.282 596 G C -2.243 172.517 174.900 -0.233 0.000 1.281 596 G CA -0.687 44.283 45.100 -0.217 0.000 0.877 596 G HN 0.834 nan 8.290 nan 0.000 0.494 597 K N -0.299 119.817 120.400 -0.474 0.000 2.469 597 K HA 0.793 5.112 4.320 -0.002 0.000 0.254 597 K C 0.119 176.485 176.600 -0.389 0.000 0.939 597 K CA 0.054 56.177 56.287 -0.273 0.000 0.812 597 K CB 1.889 34.372 32.500 -0.028 0.000 1.301 597 K HN 1.098 nan 8.250 nan 0.000 0.433 615 G N 4.353 113.160 108.800 0.011 0.000 2.498 615 G HA2 0.729 4.687 3.960 -0.002 0.000 0.312 615 G HA3 0.729 4.687 3.960 -0.002 0.000 0.312 615 G C -2.445 172.415 174.900 -0.067 0.000 1.230 615 G CA -0.493 44.640 45.100 0.055 0.000 0.968 615 G HN 0.628 nan 8.290 nan 0.000 0.481 616 W N -0.520 120.835 121.300 0.091 0.000 3.107 616 W HA 0.700 5.359 4.660 -0.002 0.000 0.331 616 W C -1.507 175.103 176.519 0.152 0.000 1.204 616 W CA -0.658 56.735 57.345 0.081 0.000 1.184 616 W CB 2.840 32.320 29.460 0.033 0.000 1.421 616 W HN 0.446 nan 8.180 nan 0.000 0.544 617 F N 3.842 123.963 119.950 0.284 0.000 2.925 617 F HA 0.434 4.960 4.527 -0.002 0.000 0.347 617 F C -1.588 174.277 175.800 0.108 0.000 1.187 617 F CA -0.783 57.285 58.000 0.113 0.000 1.189 617 F CB 0.441 39.443 39.000 0.004 0.000 1.479 617 F HN 0.105 nan 8.300 nan 0.000 0.645 618 I N 5.753 126.053 120.570 -0.449 0.000 2.339 618 I HA 0.573 4.742 4.170 -0.002 0.000 0.290 618 I C -0.186 175.720 176.117 -0.351 0.000 0.994 618 I CA -0.254 60.861 61.300 -0.309 0.000 1.191 618 I CB 1.577 39.275 38.000 -0.504 0.000 1.343 618 I HN 0.629 nan 8.210 nan 0.000 0.458 619 S N 5.877 121.566 115.700 -0.018 0.000 2.851 619 S HA 0.895 5.364 4.470 -0.002 0.000 0.313 619 S C -0.991 173.857 174.600 0.413 0.000 1.163 619 S CA -0.655 57.620 58.200 0.125 0.000 0.850 619 S CB 2.481 65.862 63.200 0.300 0.000 1.245 619 S HN 0.713 nan 8.310 nan 0.000 0.558 620 Y N -1.864 118.523 120.300 0.145 0.000 2.791 620 Y HA 0.463 5.012 4.550 -0.002 0.000 0.379 620 Y C -2.177 173.753 175.900 0.051 0.000 1.168 620 Y CA -1.006 57.209 58.100 0.191 0.000 1.356 620 Y CB -0.071 38.483 38.460 0.155 0.000 1.444 620 Y HN 0.679 nan 8.280 nan 0.000 0.515 621 D N 3.030 123.555 120.400 0.210 0.000 2.365 621 D HA 0.132 4.771 4.640 -0.002 0.000 0.237 621 D C 0.773 177.137 176.300 0.107 0.000 1.190 621 D CA -0.049 53.966 54.000 0.025 0.000 0.867 621 D CB 1.475 42.380 40.800 0.175 0.000 1.050 621 D HN 0.752 nan 8.370 nan 0.000 0.491 622 K N 2.747 123.061 120.400 -0.143 0.000 2.280 622 K HA -0.163 4.156 4.320 -0.002 0.000 0.202 622 K C 0.292 176.941 176.600 0.081 0.000 1.047 622 K CA 1.025 57.309 56.287 -0.004 0.000 0.942 622 K CB 0.265 32.683 32.500 -0.137 0.000 0.739 622 K HN 0.259 nan 8.250 nan 0.000 0.457 623 D N -0.063 120.369 120.400 0.054 0.000 2.328 623 D HA 0.004 4.643 4.640 -0.002 0.000 0.226 623 D C -0.534 175.848 176.300 0.135 0.000 1.066 623 D CA 0.323 54.368 54.000 0.075 0.000 0.861 623 D CB 0.228 41.053 40.800 0.042 0.000 0.912 623 D HN 0.208 nan 8.370 nan 0.000 0.521 624 N N -0.509 118.306 118.700 0.191 0.000 2.968 624 N HA 0.033 4.772 4.740 -0.002 0.000 0.192 624 N C -2.711 172.965 175.510 0.278 0.000 1.357 624 N CA -0.698 52.488 53.050 0.227 0.000 1.069 624 N CB 0.664 39.328 38.487 0.296 0.000 1.596 624 N HN -0.253 nan 8.380 nan 0.000 0.588 625 P HA 0.009 nan 4.420 nan 0.000 0.248 625 P C 0.135 177.508 177.300 0.121 0.000 1.553 625 P CA 0.172 63.404 63.100 0.220 0.000 0.901 625 P CB 0.023 31.797 31.700 0.123 0.000 1.816 626 N N 0.761 119.602 118.700 0.235 0.000 2.084 626 N HA -0.082 4.657 4.740 -0.002 0.000 0.190 626 N C 1.089 176.779 175.510 0.300 0.000 1.030 626 N CA 1.175 54.386 53.050 0.268 0.000 0.849 626 N CB -0.156 38.526 38.487 0.324 0.000 1.012 626 N HN 0.408 nan 8.380 nan 0.000 0.423 627 M N -2.713 117.057 119.600 0.284 0.000 2.683 627 M HA 0.463 4.941 4.480 -0.002 0.000 0.274 627 M C -1.444 174.933 176.300 0.129 0.000 1.272 627 M CA -0.764 54.652 55.300 0.193 0.000 0.833 627 M CB 2.720 35.453 32.600 0.221 0.000 1.708 627 M HN -0.205 nan 8.290 nan 0.000 0.463 628 M N 2.924 122.551 119.600 0.045 0.000 2.035 628 M HA 0.524 5.003 4.480 -0.002 0.000 0.286 628 M C -1.612 174.716 176.300 0.048 0.000 0.907 628 M CA -0.424 54.891 55.300 0.026 0.000 0.935 628 M CB 1.890 34.411 32.600 -0.131 0.000 1.557 628 M HN 0.937 nan 8.290 nan 0.000 0.426 629 M N 3.703 123.366 119.600 0.104 0.000 2.409 629 M HA 0.805 5.284 4.480 -0.002 0.000 0.329 629 M C -1.209 175.126 176.300 0.058 0.000 1.180 629 M CA -0.151 55.180 55.300 0.052 0.000 1.053 629 M CB 1.450 34.061 32.600 0.017 0.000 1.586 629 M HN 0.733 nan 8.290 nan 0.000 0.461 630 A N 5.916 128.763 122.820 0.046 0.000 2.457 630 A HA 0.572 4.891 4.320 -0.002 0.000 0.283 630 A C -1.239 176.392 177.584 0.077 0.000 1.166 630 A CA -0.741 51.353 52.037 0.095 0.000 0.740 630 A CB 0.568 19.645 19.000 0.128 0.000 1.181 630 A HN 0.695 nan 8.150 nan 0.000 0.446 631 I N 1.998 122.616 120.570 0.080 0.000 2.365 631 I HA 0.309 4.478 4.170 -0.002 0.000 0.291 631 I C 0.338 176.325 176.117 -0.217 0.000 1.004 631 I CA -0.238 61.040 61.300 -0.037 0.000 1.311 631 I CB 1.111 39.113 38.000 0.003 0.000 1.401 631 I HN 0.815 nan 8.210 nan 0.000 0.491 632 N N 5.629 124.084 118.700 -0.408 0.000 2.648 632 N HA 0.443 5.181 4.740 -0.002 0.000 0.261 632 N C -1.208 174.066 175.510 -0.394 0.000 1.138 632 N CA -0.223 52.357 53.050 -0.784 0.000 0.804 632 N CB 1.266 38.975 38.487 -1.297 0.000 1.237 632 N HN 0.288 nan 8.380 nan 0.000 0.532 643 S N -0.471 115.247 115.700 0.031 0.000 2.399 643 S HA -0.135 4.334 4.470 -0.002 0.000 0.231 643 S C 1.637 176.230 174.600 -0.012 0.000 1.022 643 S CA 1.725 59.925 58.200 -0.001 0.000 0.983 643 S CB -0.508 62.772 63.200 0.133 0.000 0.803 643 S HN 0.594 nan 8.310 nan 0.000 0.480 644 Y N 3.042 123.299 120.300 -0.071 0.000 2.128 644 Y HA -0.212 4.337 4.550 -0.002 0.000 0.284 644 Y C 1.857 177.697 175.900 -0.100 0.000 1.154 644 Y CA 1.536 59.596 58.100 -0.066 0.000 1.149 644 Y CB -0.894 37.543 38.460 -0.038 0.000 0.976 644 Y HN 0.342 nan 8.280 nan 0.000 0.505 645 N N -0.302 118.336 118.700 -0.103 0.000 2.084 645 N HA -0.191 4.548 4.740 -0.002 0.000 0.190 645 N C 2.008 177.334 175.510 -0.306 0.000 1.030 645 N CA 0.873 53.811 53.050 -0.186 0.000 0.849 645 N CB -0.359 38.121 38.487 -0.011 0.000 1.012 645 N HN 0.431 nan 8.380 nan 0.000 0.423 646 A N 1.968 124.460 122.820 -0.547 0.000 1.940 646 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 646 A C 2.042 179.364 177.584 -0.437 0.000 1.176 646 A CA 1.391 52.866 52.037 -0.937 0.000 0.631 646 A CB -0.341 17.928 19.000 -1.218 0.000 0.814 646 A HN 0.218 nan 8.150 nan 0.000 0.446 647 K N -0.539 119.682 120.400 -0.297 0.000 2.057 647 K HA -0.083 4.236 4.320 -0.002 0.000 0.207 647 K C 1.828 178.317 176.600 -0.186 0.000 1.049 647 K CA 1.522 57.696 56.287 -0.189 0.000 0.931 647 K CB -0.374 32.041 32.500 -0.143 0.000 0.714 647 K HN 0.551 nan 8.250 nan 0.000 0.440 648 I N 0.889 121.302 120.570 -0.263 0.000 2.113 648 I HA -0.310 3.859 4.170 -0.002 0.000 0.238 648 I C 2.270 178.323 176.117 -0.108 0.000 1.070 648 I CA 1.211 62.378 61.300 -0.223 0.000 1.332 648 I CB -0.343 37.484 38.000 -0.289 0.000 1.044 648 I HN 0.086 nan 8.210 nan 0.000 0.402 649 S N 0.900 116.559 115.700 -0.068 0.000 2.372 649 S HA -0.223 4.246 4.470 -0.002 0.000 0.227 649 S C 2.098 176.824 174.600 0.210 0.000 1.044 649 S CA 1.604 59.861 58.200 0.095 0.000 1.050 649 S CB -1.100 62.243 63.200 0.239 0.000 0.901 649 S HN 0.679 nan 8.310 nan 0.000 0.447 650 G N 1.823 110.679 108.800 0.095 0.000 2.459 650 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.217 650 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.217 650 G C 1.276 176.252 174.900 0.128 0.000 1.183 650 G CA 0.854 46.025 45.100 0.118 0.000 0.776 650 G HN 0.484 nan 8.290 nan 0.000 0.552 651 K N -0.078 120.342 120.400 0.033 0.000 2.442 651 K HA 0.022 4.341 4.320 -0.002 0.000 0.199 651 K C 2.309 178.918 176.600 0.016 0.000 1.044 651 K CA 0.507 56.805 56.287 0.017 0.000 0.941 651 K CB -0.004 32.474 32.500 -0.037 0.000 0.759 651 K HN 0.272 nan 8.250 nan 0.000 0.472 652 V N -0.193 119.721 119.914 0.000 0.000 2.374 652 V HA -0.163 3.956 4.120 -0.002 0.000 0.241 652 V C 1.526 177.587 176.094 -0.054 0.000 1.034 652 V CA 1.219 63.464 62.300 -0.091 0.000 1.037 652 V CB -0.389 31.298 31.823 -0.226 0.000 0.682 652 V HN 0.195 nan 8.190 nan 0.000 0.463 653 Y N 0.575 120.914 120.300 0.065 0.000 2.384 653 Y HA -0.204 4.345 4.550 -0.002 0.000 0.289 653 Y C 2.436 178.470 175.900 0.223 0.000 1.152 653 Y CA 1.409 59.616 58.100 0.178 0.000 1.258 653 Y CB -0.359 38.167 38.460 0.109 0.000 0.979 653 Y HN 0.317 nan 8.280 nan 0.000 0.549 654 D N 0.143 120.714 120.400 0.285 0.000 2.117 654 D HA -0.149 4.489 4.640 -0.002 0.000 0.197 654 D C 1.768 178.129 176.300 0.102 0.000 0.987 654 D CA 1.340 55.454 54.000 0.191 0.000 0.829 654 D CB -0.055 40.826 40.800 0.135 0.000 0.961 654 D HN 0.516 nan 8.370 nan 0.000 0.460 655 E N 0.073 120.317 120.200 0.075 0.000 2.051 655 E HA -0.003 4.346 4.350 -0.002 0.000 0.189 655 E C 2.436 179.062 176.600 0.042 0.000 0.979 655 E CA 0.186 56.607 56.400 0.035 0.000 0.803 655 E CB 0.067 29.769 29.700 0.003 0.000 0.761 655 E HN 0.194 nan 8.360 nan 0.000 0.451 656 L N -0.226 121.020 121.223 0.039 0.000 2.083 656 L HA -0.179 4.159 4.340 -0.002 0.000 0.209 656 L C 1.764 178.696 176.870 0.102 0.000 1.083 656 L CA 1.205 56.052 54.840 0.012 0.000 0.752 656 L CB -0.283 41.635 42.059 -0.236 0.000 0.899 656 L HN 0.208 nan 8.230 nan 0.000 0.433 657 Y N -0.692 119.635 120.300 0.046 0.000 2.457 657 Y HA 0.092 4.641 4.550 -0.002 0.000 0.263 657 Y C 0.557 176.358 175.900 -0.163 0.000 1.164 657 Y CA -0.613 57.472 58.100 -0.026 0.000 1.274 657 Y CB 0.043 38.454 38.460 -0.082 0.000 1.097 657 Y HN 0.135 nan 8.280 nan 0.000 0.523 658 E N 0.900 121.114 120.200 0.022 0.000 2.252 658 E HA -0.312 4.037 4.350 -0.002 0.000 0.218 658 E C -0.710 175.815 176.600 -0.125 0.000 1.253 658 E CA 0.540 56.919 56.400 -0.034 0.000 0.705 658 E CB -1.938 27.749 29.700 -0.022 0.000 1.172 658 E HN 0.695 nan 8.360 nan 0.000 0.369 659 N N -1.485 117.094 118.700 -0.201 0.000 2.714 659 N HA -0.283 4.456 4.740 -0.002 0.000 0.252 659 N C 0.800 175.977 175.510 -0.554 0.000 1.014 659 N CA 1.668 54.542 53.050 -0.294 0.000 0.735 659 N CB -1.463 36.993 38.487 -0.052 0.000 0.924 659 N HN 0.793 nan 8.380 nan 0.000 0.540 660 G N -1.069 107.074 108.800 -1.094 0.000 2.267 660 G HA2 -0.469 3.490 3.960 -0.002 0.000 0.257 660 G HA3 -0.469 3.490 3.960 -0.002 0.000 0.257 660 G C 0.997 175.796 174.900 -0.168 0.000 0.998 660 G CA 0.602 45.304 45.100 -0.664 0.000 0.620 660 G HN 0.530 nan 8.290 nan 0.000 0.529 661 N N 0.744 119.365 118.700 -0.131 0.000 2.247 661 N HA 0.016 4.755 4.740 -0.002 0.000 0.189 661 N C 0.996 176.497 175.510 -0.015 0.000 1.009 661 N CA 1.961 54.985 53.050 -0.045 0.000 0.872 661 N CB -0.064 38.401 38.487 -0.037 0.000 0.980 661 N HN 0.985 nan 8.380 nan 0.000 0.436 662 K N -2.202 118.192 120.400 -0.009 0.000 2.615 662 K HA 0.323 4.642 4.320 -0.002 0.000 0.291 662 K C -1.384 175.241 176.600 0.041 0.000 1.017 662 K CA -0.929 55.366 56.287 0.013 0.000 0.882 662 K CB 0.995 33.486 32.500 -0.015 0.000 1.522 662 K HN -0.200 nan 8.250 nan 0.000 0.412 663 K N 1.369 121.767 120.400 -0.003 0.000 2.227 663 K HA 0.207 4.525 4.320 -0.002 0.000 0.280 663 K C -0.944 175.459 176.600 -0.328 0.000 1.041 663 K CA -0.717 55.512 56.287 -0.097 0.000 0.905 663 K CB 0.342 32.852 32.500 0.017 0.000 1.068 663 K HN 0.687 nan 8.250 nan 0.000 0.470 664 Y N 2.956 122.702 120.300 -0.923 0.000 2.497 664 Y HA 0.032 4.581 4.550 -0.002 0.000 0.334 664 Y C -0.521 175.209 175.900 -0.284 0.000 1.199 664 Y CA 0.375 58.115 58.100 -0.601 0.000 1.425 664 Y CB 0.809 38.835 38.460 -0.723 0.000 1.291 664 Y HN 0.665 nan 8.280 nan 0.000 0.562 665 D N 5.335 125.054 120.400 -1.134 0.000 2.964 665 D HA 0.144 4.783 4.640 -0.002 0.000 0.234 665 D C 0.537 176.277 176.300 -0.934 0.000 1.223 665 D CA -0.484 52.986 54.000 -0.883 0.000 0.889 665 D CB 0.957 41.519 40.800 -0.397 0.000 1.609 665 D HN 0.604 nan 8.370 nan 0.000 0.523 666 I N -0.321 119.844 120.570 -0.675 0.000 2.614 666 I HA 0.055 4.224 4.170 -0.002 0.000 0.258 666 I C 0.024 176.011 176.117 -0.215 0.000 1.189 666 I CA 0.971 62.071 61.300 -0.333 0.000 1.462 666 I CB 0.134 38.010 38.000 -0.206 0.000 1.092 666 I HN 0.111 nan 8.210 nan 0.000 0.442 667 D N 1.643 121.912 120.400 -0.218 0.000 2.424 667 D HA 0.109 4.748 4.640 -0.002 0.000 0.220 667 D C 0.459 176.686 176.300 -0.122 0.000 1.150 667 D CA 0.037 53.949 54.000 -0.146 0.000 0.831 667 D CB 0.310 41.032 40.800 -0.129 0.000 0.981 667 D HN 0.722 nan 8.370 nan 0.000 0.500 668 E N 0.000 120.116 120.200 -0.141 0.000 2.725 668 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 668 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 668 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 668 E HN 0.000 nan 8.360 nan 0.000 0.440