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 3a8s_1_B DATA FIRST_RESID 6 DATA SEQUENCE ALFQSDMTFK IFIDGEVNGQ KFTIVADGSS KFPHGDFNVH AVCETGKLPM DATA SEQUENCE SWKPICHLIX XXEPFFARYP DGISHFAQEC FPEGLSIDRT VRFENDGTMT DATA SEQUENCE SHHTYELDDT CVVSRITVNC DGFQPDGPIM RDQLVDILPN ETHMFPHGPN DATA SEQUENCE AVRQLAFIGF TTADGGLMMG HFDSKMTFNG SRAIEIPGPH FVTIITKQMR DATA SEQUENCE DTSDKRDHVC QREVAYAHSV PRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.741 177.584 0.261 0.000 1.274 6 A CA 0.000 52.133 52.037 0.160 0.000 0.836 6 A CB 0.000 19.032 19.000 0.054 0.000 0.831 7 L N -2.169 119.196 121.223 0.238 0.000 2.912 7 L HA 0.552 4.892 4.340 -0.000 0.000 0.246 7 L C -0.129 176.744 176.870 0.005 0.000 1.371 7 L CA 0.392 55.282 54.840 0.084 0.000 1.196 7 L CB -2.092 39.954 42.059 -0.023 0.000 1.596 7 L HN 0.240 nan 8.230 nan 0.000 0.429 8 F N -0.922 119.036 119.950 0.014 0.000 2.750 8 F HA 0.281 4.808 4.527 -0.000 0.000 0.297 8 F C 1.634 177.645 175.800 0.351 0.000 1.138 8 F CA -0.288 57.779 58.000 0.111 0.000 1.346 8 F CB 0.210 39.218 39.000 0.012 0.000 0.965 8 F HN 0.241 nan 8.300 nan 0.000 0.514 9 Q N 0.264 120.217 119.800 0.255 0.000 2.124 9 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 9 Q C 1.637 177.416 176.000 -0.368 0.000 0.977 9 Q CA 1.071 56.835 55.803 -0.064 0.000 0.850 9 Q CB -0.371 28.270 28.738 -0.161 0.000 0.901 9 Q HN 0.470 nan 8.270 nan 0.000 0.429 10 S N 0.303 115.953 115.700 -0.083 0.000 2.646 10 S HA 0.200 4.670 4.470 -0.000 0.000 0.273 10 S C 0.025 174.722 174.600 0.161 0.000 1.168 10 S CA -0.883 57.282 58.200 -0.059 0.000 1.013 10 S CB 0.885 64.055 63.200 -0.050 0.000 1.098 10 S HN -0.058 nan 8.310 nan 0.000 0.544 11 D N 0.208 120.682 120.400 0.123 0.000 2.344 11 D HA 0.590 5.230 4.640 -0.000 0.000 0.244 11 D C -0.341 176.069 176.300 0.183 0.000 1.134 11 D CA 0.091 54.206 54.000 0.193 0.000 0.930 11 D CB 0.586 41.448 40.800 0.103 0.000 1.175 11 D HN 0.461 nan 8.370 nan 0.000 0.437 12 M N -0.326 119.392 119.600 0.197 0.000 2.691 12 M HA 0.443 4.922 4.480 -0.000 0.000 0.293 12 M C -0.384 175.989 176.300 0.123 0.000 1.259 12 M CA -0.521 54.867 55.300 0.147 0.000 0.827 12 M CB 2.547 35.301 32.600 0.256 0.000 1.753 12 M HN 0.425 nan 8.290 nan 0.000 0.465 13 T N -1.185 113.472 114.554 0.173 0.000 2.901 13 T HA 0.913 5.262 4.350 -0.000 0.000 0.293 13 T C -1.184 173.723 174.700 0.346 0.000 1.084 13 T CA -0.787 61.408 62.100 0.158 0.000 1.008 13 T CB 1.456 70.350 68.868 0.043 0.000 1.170 13 T HN 0.583 nan 8.240 nan 0.000 0.509 14 F N -1.367 118.689 119.950 0.178 0.000 2.608 14 F HA 0.825 5.352 4.527 -0.000 0.000 0.309 14 F C -1.013 174.870 175.800 0.138 0.000 1.103 14 F CA -1.258 56.883 58.000 0.236 0.000 0.954 14 F CB 1.850 41.110 39.000 0.434 0.000 1.267 14 F HN 0.566 nan 8.300 nan 0.000 0.444 15 K N 3.977 124.492 120.400 0.191 0.000 2.323 15 K HA 0.624 4.944 4.320 -0.000 0.000 0.259 15 K C -1.297 175.234 176.600 -0.115 0.000 0.947 15 K CA -0.778 55.463 56.287 -0.076 0.000 0.819 15 K CB 1.984 34.422 32.500 -0.103 0.000 1.109 15 K HN 0.559 nan 8.250 nan 0.000 0.429 16 I N 3.978 124.391 120.570 -0.262 0.000 2.378 16 I HA 0.327 4.496 4.170 -0.000 0.000 0.291 16 I C -0.756 175.091 176.117 -0.451 0.000 0.992 16 I CA -0.615 60.586 61.300 -0.166 0.000 1.154 16 I CB 0.932 38.980 38.000 0.080 0.000 1.315 16 I HN 0.499 nan 8.210 nan 0.000 0.448 17 F N 6.365 126.347 119.950 0.053 0.000 2.359 17 F HA 0.480 5.007 4.527 -0.000 0.000 0.369 17 F C 0.386 176.180 175.800 -0.009 0.000 1.084 17 F CA -0.451 57.566 58.000 0.029 0.000 1.096 17 F CB 0.842 39.851 39.000 0.015 0.000 1.335 17 F HN 0.206 nan 8.300 nan 0.000 0.457 18 I N 2.507 123.150 120.570 0.122 0.000 2.325 18 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 18 I C -0.372 175.749 176.117 0.007 0.000 1.019 18 I CA -0.231 61.095 61.300 0.044 0.000 1.302 18 I CB 0.988 39.022 38.000 0.056 0.000 1.401 18 I HN 0.376 nan 8.210 nan 0.000 0.485 19 D N 6.036 126.397 120.400 -0.065 0.000 2.472 19 D HA 0.521 5.161 4.640 -0.000 0.000 0.234 19 D C -0.061 176.065 176.300 -0.290 0.000 1.088 19 D CA -0.134 53.780 54.000 -0.143 0.000 0.882 19 D CB 0.982 41.733 40.800 -0.082 0.000 1.037 19 D HN 0.639 nan 8.370 nan 0.000 0.520 20 G N 1.760 110.181 108.800 -0.631 0.000 3.140 20 G HA2 0.658 4.618 3.960 -0.000 0.000 0.271 20 G HA3 0.658 4.618 3.960 -0.000 0.000 0.271 20 G C -1.171 173.011 174.900 -1.197 0.000 1.370 20 G CA -0.549 43.968 45.100 -0.972 0.000 1.014 20 G HN 0.318 nan 8.290 nan 0.000 0.541 21 E N -1.025 118.659 120.200 -0.859 0.000 2.400 21 E HA 0.392 4.742 4.350 -0.000 0.000 0.285 21 E C -2.174 174.499 176.600 0.121 0.000 1.005 21 E CA -0.473 55.769 56.400 -0.262 0.000 0.816 21 E CB 1.861 31.470 29.700 -0.152 0.000 1.220 21 E HN 0.409 nan 8.360 nan 0.000 0.426 22 V N 3.935 123.978 119.914 0.215 0.000 2.531 22 V HA 0.330 4.450 4.120 -0.000 0.000 0.301 22 V C 0.026 176.174 176.094 0.091 0.000 1.034 22 V CA -0.954 61.422 62.300 0.126 0.000 0.865 22 V CB 1.461 33.290 31.823 0.010 0.000 0.995 22 V HN 0.799 nan 8.190 nan 0.000 0.424 23 N N 4.108 122.882 118.700 0.124 0.000 2.702 23 N HA -0.240 4.500 4.740 -0.000 0.000 0.261 23 N C 1.277 176.829 175.510 0.070 0.000 0.965 23 N CA 1.691 54.806 53.050 0.109 0.000 0.795 23 N CB -0.875 37.675 38.487 0.104 0.000 0.909 23 N HN 1.510 nan 8.380 nan 0.000 0.546 24 G N -1.085 107.753 108.800 0.062 0.000 2.284 24 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.247 24 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.247 24 G C -0.046 174.874 174.900 0.034 0.000 1.012 24 G CA 0.529 45.653 45.100 0.040 0.000 0.618 24 G HN 0.667 nan 8.290 nan 0.000 0.521 25 Q N 1.415 121.246 119.800 0.051 0.000 2.322 25 Q HA 0.530 4.869 4.340 -0.000 0.000 0.256 25 Q C 0.475 176.529 176.000 0.090 0.000 0.960 25 Q CA -0.517 55.321 55.803 0.058 0.000 0.934 25 Q CB 0.423 29.194 28.738 0.055 0.000 1.200 25 Q HN 0.451 nan 8.270 nan 0.000 0.435 26 K N 2.762 123.186 120.400 0.040 0.000 2.149 26 K HA 0.364 4.684 4.320 -0.000 0.000 0.245 26 K C -0.582 176.077 176.600 0.098 0.000 1.024 26 K CA -0.025 56.246 56.287 -0.027 0.000 0.899 26 K CB 0.476 32.942 32.500 -0.057 0.000 1.038 26 K HN 0.557 nan 8.250 nan 0.000 0.496 27 F N -2.701 117.218 119.950 -0.052 0.000 2.746 27 F HA 0.302 4.829 4.527 -0.000 0.000 0.311 27 F C -1.284 174.487 175.800 -0.049 0.000 1.135 27 F CA -1.116 56.846 58.000 -0.063 0.000 0.954 27 F CB 0.835 39.767 39.000 -0.113 0.000 1.276 27 F HN 0.499 nan 8.300 nan 0.000 0.440 28 T N 0.867 115.533 114.554 0.186 0.000 2.900 28 T HA 0.887 5.237 4.350 -0.000 0.000 0.295 28 T C -1.094 173.725 174.700 0.198 0.000 1.044 28 T CA -0.718 61.447 62.100 0.108 0.000 0.995 28 T CB 1.958 70.862 68.868 0.059 0.000 1.072 28 T HN 0.864 nan 8.240 nan 0.000 0.473 29 I N 2.033 122.710 120.570 0.178 0.000 2.619 29 I HA 0.605 4.774 4.170 -0.000 0.000 0.292 29 I C -0.631 175.578 176.117 0.154 0.000 1.100 29 I CA -1.558 59.853 61.300 0.186 0.000 1.043 29 I CB 2.418 40.536 38.000 0.196 0.000 1.239 29 I HN 0.736 nan 8.210 nan 0.000 0.420 30 V N 2.169 122.163 119.914 0.133 0.000 2.540 30 V HA 1.013 5.133 4.120 -0.000 0.000 0.302 30 V C -0.353 175.739 176.094 -0.004 0.000 1.035 30 V CA -0.271 62.044 62.300 0.024 0.000 0.873 30 V CB 1.365 33.240 31.823 0.085 0.000 0.992 30 V HN 0.905 nan 8.190 nan 0.000 0.428 31 A N 3.893 126.657 122.820 -0.092 0.000 2.527 31 A HA 1.027 5.347 4.320 -0.000 0.000 0.293 31 A C -1.098 176.416 177.584 -0.116 0.000 1.117 31 A CA -0.136 51.881 52.037 -0.033 0.000 0.723 31 A CB 2.079 21.117 19.000 0.063 0.000 1.313 31 A HN 1.442 nan 8.150 nan 0.000 0.411 32 D N -1.497 118.830 120.400 -0.122 0.000 2.599 32 D HA 0.717 5.357 4.640 -0.000 0.000 0.252 32 D C -0.275 175.735 176.300 -0.483 0.000 1.232 32 D CA 0.110 53.915 54.000 -0.325 0.000 0.819 32 D CB 1.302 41.987 40.800 -0.192 0.000 1.401 32 D HN 1.243 nan 8.370 nan 0.000 0.429 33 G N -0.946 107.215 108.800 -1.065 0.000 2.488 33 G HA2 0.618 4.578 3.960 -0.000 0.000 0.301 33 G HA3 0.618 4.578 3.960 -0.000 0.000 0.301 33 G C -1.500 173.020 174.900 -0.633 0.000 1.339 33 G CA -0.468 44.163 45.100 -0.781 0.000 0.803 33 G HN 1.222 nan 8.290 nan 0.000 0.482 34 S N -1.702 113.984 115.700 -0.024 0.000 2.595 34 S HA 0.833 5.303 4.470 -0.000 0.000 0.281 34 S C -0.939 173.753 174.600 0.154 0.000 1.117 34 S CA -0.523 57.732 58.200 0.092 0.000 0.873 34 S CB 1.966 65.198 63.200 0.054 0.000 1.108 34 S HN 1.414 nan 8.310 nan 0.000 0.477 35 S N 0.655 116.337 115.700 -0.030 0.000 2.659 35 S HA 0.552 5.022 4.470 -0.000 0.000 0.312 35 S C -1.001 173.678 174.600 0.131 0.000 1.114 35 S CA -0.644 57.516 58.200 -0.067 0.000 1.063 35 S CB 0.359 63.081 63.200 -0.797 0.000 0.996 35 S HN 0.597 nan 8.310 nan 0.000 0.478 36 K N 2.858 123.310 120.400 0.087 0.000 2.350 36 K HA 0.334 4.653 4.320 -0.000 0.000 0.279 36 K C -0.499 175.972 176.600 -0.215 0.000 1.027 36 K CA -0.434 55.862 56.287 0.015 0.000 0.969 36 K CB 0.077 32.601 32.500 0.038 0.000 0.954 36 K HN 0.570 nan 8.250 nan 0.000 0.474 37 F N 5.449 125.162 119.950 -0.394 0.000 2.429 37 F HA 0.352 4.879 4.527 -0.000 0.000 0.348 37 F C -1.741 173.923 175.800 -0.227 0.000 1.109 37 F CA -2.026 55.653 58.000 -0.536 0.000 1.232 37 F CB 0.475 39.310 39.000 -0.274 0.000 1.157 37 F HN 0.458 nan 8.300 nan 0.000 0.564 38 P HA 0.201 nan 4.420 nan 0.000 0.293 38 P C -0.549 176.424 177.300 -0.545 0.000 1.300 38 P CA -0.215 62.055 63.100 -1.382 0.000 0.792 38 P CB 0.747 31.716 31.700 -1.218 0.000 0.925 39 H N 1.168 120.163 119.070 -0.126 0.000 2.023 39 H HA 0.206 4.762 4.556 -0.000 0.000 0.345 39 H C 1.290 176.681 175.328 0.104 0.000 2.037 39 H CA 0.747 56.817 56.048 0.035 0.000 1.367 39 H CB -0.405 29.417 29.762 0.100 0.000 1.630 39 H HN 0.747 nan 8.280 nan 0.000 0.505 40 G N -0.187 108.839 108.800 0.378 0.000 2.168 40 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.197 40 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.197 40 G C -0.427 174.703 174.900 0.383 0.000 0.997 40 G CA 0.226 45.553 45.100 0.379 0.000 0.658 40 G HN 0.752 nan 8.290 nan 0.000 0.513 41 D N -0.210 120.454 120.400 0.440 0.000 2.452 41 D HA 0.571 5.211 4.640 -0.000 0.000 0.226 41 D C -0.224 176.316 176.300 0.399 0.000 1.366 41 D CA -0.233 53.952 54.000 0.308 0.000 0.986 41 D CB 0.560 41.449 40.800 0.148 0.000 1.420 41 D HN 0.598 nan 8.370 nan 0.000 0.583 42 F N 0.444 120.436 119.950 0.070 0.000 2.831 42 F HA 0.598 5.125 4.527 -0.000 0.000 0.318 42 F C -1.314 174.526 175.800 0.068 0.000 1.174 42 F CA -1.044 56.996 58.000 0.067 0.000 0.918 42 F CB 1.330 40.361 39.000 0.051 0.000 1.364 42 F HN -0.005 nan 8.300 nan 0.000 0.475 43 N N 0.422 119.222 118.700 0.167 0.000 2.242 43 N HA 0.605 5.345 4.740 -0.000 0.000 0.292 43 N C -2.123 173.407 175.510 0.034 0.000 1.125 43 N CA -0.771 52.255 53.050 -0.040 0.000 0.783 43 N CB 3.247 41.671 38.487 -0.105 0.000 1.558 43 N HN 0.595 nan 8.380 nan 0.000 0.472 44 V N 1.633 121.469 119.914 -0.130 0.000 2.769 44 V HA 0.448 4.568 4.120 -0.000 0.000 0.312 44 V C -1.251 174.546 176.094 -0.494 0.000 1.061 44 V CA -0.486 61.742 62.300 -0.120 0.000 0.931 44 V CB 1.820 33.815 31.823 0.286 0.000 1.010 44 V HN 0.699 nan 8.190 nan 0.000 0.433 45 H N 5.229 124.281 119.070 -0.031 0.000 2.646 45 H HA 0.762 5.318 4.556 -0.000 0.000 0.328 45 H C -0.174 175.037 175.328 -0.195 0.000 0.998 45 H CA -0.094 55.874 56.048 -0.133 0.000 1.225 45 H CB 1.725 31.511 29.762 0.041 0.000 1.457 45 H HN 0.873 nan 8.280 nan 0.000 0.505 46 A N 2.755 125.412 122.820 -0.270 0.000 2.380 46 A HA 0.675 4.995 4.320 -0.000 0.000 0.315 46 A C -0.623 176.849 177.584 -0.187 0.000 1.101 46 A CA -0.815 51.154 52.037 -0.113 0.000 0.771 46 A CB 2.093 21.139 19.000 0.076 0.000 1.287 46 A HN 0.472 nan 8.150 nan 0.000 0.436 47 V N 0.937 120.911 119.914 0.100 0.000 2.888 47 V HA 0.536 4.655 4.120 -0.000 0.000 0.309 47 V C -0.790 175.477 176.094 0.288 0.000 1.114 47 V CA -0.590 61.828 62.300 0.198 0.000 0.940 47 V CB 1.418 33.368 31.823 0.212 0.000 1.021 47 V HN 1.484 nan 8.190 nan 0.000 0.426 48 C N 5.577 125.073 119.300 0.327 0.000 2.145 48 C HA 0.444 4.904 4.460 -0.000 0.000 0.374 48 C C 1.457 176.545 174.990 0.163 0.000 1.035 48 C CA 0.031 59.183 59.018 0.224 0.000 1.431 48 C CB -1.515 26.317 27.740 0.153 0.000 1.789 48 C HN 1.079 nan 8.230 nan 0.000 0.483 49 E N 1.401 121.693 120.200 0.153 0.000 2.187 49 E HA -0.237 4.112 4.350 -0.000 0.000 0.199 49 E C 2.038 178.698 176.600 0.100 0.000 1.004 49 E CA 2.059 58.533 56.400 0.122 0.000 0.813 49 E CB 0.127 29.897 29.700 0.118 0.000 0.736 49 E HN 0.954 nan 8.360 nan 0.000 0.468 50 T N -2.974 111.642 114.554 0.103 0.000 3.148 50 T HA 0.304 4.654 4.350 -0.000 0.000 0.253 50 T C 0.983 175.724 174.700 0.068 0.000 1.134 50 T CA 0.362 62.513 62.100 0.083 0.000 1.051 50 T CB 0.482 69.409 68.868 0.098 0.000 0.959 50 T HN 0.336 nan 8.240 nan 0.000 0.525 51 G N 1.149 109.994 108.800 0.075 0.000 2.460 51 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.208 51 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.208 51 G C -1.032 173.906 174.900 0.065 0.000 1.185 51 G CA -0.474 44.665 45.100 0.065 0.000 1.262 51 G HN 0.469 nan 8.290 nan 0.000 0.522 52 K N 1.185 121.606 120.400 0.035 0.000 2.276 52 K HA 0.465 4.785 4.320 -0.000 0.000 0.285 52 K C -0.044 176.516 176.600 -0.067 0.000 1.062 52 K CA -0.651 55.649 56.287 0.021 0.000 0.918 52 K CB 1.117 33.624 32.500 0.012 0.000 1.055 52 K HN 0.485 nan 8.250 nan 0.000 0.477 53 L N 8.012 129.154 121.223 -0.135 0.000 2.584 53 L HA 0.014 4.353 4.340 -0.000 0.000 0.272 53 L C -1.689 174.950 176.870 -0.384 0.000 1.195 53 L CA -0.513 54.065 54.840 -0.437 0.000 0.920 53 L CB 0.389 41.943 42.059 -0.841 0.000 1.173 53 L HN 0.495 nan 8.230 nan 0.000 0.489 54 P HA 0.100 nan 4.420 nan 0.000 0.249 54 P C -0.898 176.201 177.300 -0.335 0.000 1.593 54 P CA 0.084 63.015 63.100 -0.281 0.000 0.896 54 P CB -0.398 31.188 31.700 -0.189 0.000 1.581 55 M N -4.492 114.856 119.600 -0.420 0.000 2.822 55 M HA 0.301 4.781 4.480 -0.000 0.000 0.275 55 M C -0.785 175.267 176.300 -0.415 0.000 1.084 55 M CA -0.931 54.124 55.300 -0.408 0.000 0.814 55 M CB 1.245 33.530 32.600 -0.526 0.000 1.693 55 M HN -0.299 nan 8.290 nan 0.000 0.531 56 S N 0.114 115.627 115.700 -0.311 0.000 2.554 56 S HA 0.040 4.510 4.470 -0.000 0.000 0.290 56 S C 0.076 174.511 174.600 -0.275 0.000 1.309 56 S CA 0.505 58.568 58.200 -0.227 0.000 1.047 56 S CB 0.248 63.317 63.200 -0.219 0.000 0.828 56 S HN 0.734 nan 8.310 nan 0.000 0.509 57 W N 3.309 124.486 121.300 -0.204 0.000 2.518 57 W HA 0.097 4.757 4.660 -0.000 0.000 0.273 57 W C 2.174 178.598 176.519 -0.157 0.000 1.247 57 W CA 0.356 57.598 57.345 -0.171 0.000 1.288 57 W CB -0.206 29.186 29.460 -0.114 0.000 1.107 57 W HN 0.665 nan 8.180 nan 0.000 0.586 58 K N 0.208 120.605 120.400 -0.004 0.000 2.015 58 K HA -0.209 4.110 4.320 -0.000 0.000 0.216 58 K C -0.588 175.925 176.600 -0.145 0.000 1.052 58 K CA 1.982 58.182 56.287 -0.145 0.000 0.937 58 K CB -2.062 30.106 32.500 -0.553 0.000 0.719 58 K HN -0.009 nan 8.250 nan 0.000 0.446 59 P HA -0.115 nan 4.420 nan 0.000 0.223 59 P C 0.699 178.169 177.300 0.283 0.000 1.144 59 P CA 1.079 64.185 63.100 0.009 0.000 0.783 59 P CB -0.158 31.360 31.700 -0.304 0.000 0.771 60 I N -3.988 116.639 120.570 0.095 0.000 3.856 60 I HA 0.151 4.321 4.170 -0.000 0.000 0.333 60 I C 1.442 177.624 176.117 0.108 0.000 1.525 60 I CA -0.368 60.949 61.300 0.029 0.000 1.173 60 I CB -0.681 37.276 38.000 -0.072 0.000 1.175 60 I HN -0.089 nan 8.210 nan 0.000 0.424 61 C N 0.119 119.570 119.300 0.252 0.000 2.450 61 C HA -0.037 4.422 4.460 -0.000 0.000 0.279 61 C C 2.726 177.868 174.990 0.252 0.000 1.335 61 C CA 1.020 60.197 59.018 0.266 0.000 1.749 61 C CB -1.592 26.345 27.740 0.329 0.000 1.963 61 C HN 0.758 nan 8.230 nan 0.000 0.501 62 H N 0.858 120.110 119.070 0.304 0.000 2.548 62 H HA 0.189 4.745 4.556 -0.000 0.000 0.268 62 H C 1.757 177.297 175.328 0.354 0.000 0.975 62 H CA 0.687 56.921 56.048 0.310 0.000 1.195 62 H CB -0.515 29.492 29.762 0.409 0.000 1.397 62 H HN 0.476 nan 8.280 nan 0.000 0.572 63 L N 1.207 122.352 121.223 -0.131 0.000 2.209 63 L HA 0.133 4.473 4.340 -0.000 0.000 0.207 63 L C 1.597 178.562 176.870 0.159 0.000 1.094 63 L CA 0.409 55.265 54.840 0.026 0.000 0.790 63 L CB 0.051 42.058 42.059 -0.087 0.000 0.932 63 L HN 0.242 nan 8.230 nan 0.000 0.447 69 P HA -0.204 nan 4.420 nan 0.000 0.219 69 P C 0.838 177.940 177.300 -0.330 0.000 1.147 69 P CA 1.230 64.078 63.100 -0.420 0.000 0.821 69 P CB -0.149 31.406 31.700 -0.241 0.000 0.771 70 F N -5.419 114.328 119.950 -0.339 0.000 2.789 70 F HA 0.254 4.780 4.527 -0.000 0.000 0.300 70 F C 1.248 176.627 175.800 -0.701 0.000 1.132 70 F CA -0.084 57.561 58.000 -0.592 0.000 1.404 70 F CB -1.419 37.064 39.000 -0.863 0.000 1.114 70 F HN -0.236 nan 8.300 nan 0.000 0.584 71 F N 1.710 121.477 119.950 -0.307 0.000 2.645 71 F HA 0.548 5.074 4.527 -0.000 0.000 0.300 71 F C 1.131 176.881 175.800 -0.084 0.000 1.115 71 F CA -1.476 56.287 58.000 -0.395 0.000 1.355 71 F CB -0.996 37.402 39.000 -1.003 0.000 1.026 71 F HN 0.006 nan 8.300 nan 0.000 0.536 72 A N 0.470 123.444 122.820 0.256 0.000 2.316 72 A HA 0.582 4.902 4.320 -0.000 0.000 0.284 72 A C 0.316 178.178 177.584 0.463 0.000 1.115 72 A CA -0.657 51.598 52.037 0.363 0.000 0.812 72 A CB 0.381 19.574 19.000 0.320 0.000 1.064 72 A HN 0.222 nan 8.150 nan 0.000 0.489 73 R N 1.599 122.312 120.500 0.356 0.000 2.248 73 R HA 0.350 4.690 4.340 -0.000 0.000 0.337 73 R C -1.726 174.740 176.300 0.277 0.000 1.085 73 R CA 0.208 56.486 56.100 0.298 0.000 0.934 73 R CB -0.515 29.897 30.300 0.187 0.000 1.034 73 R HN 0.605 nan 8.270 nan 0.000 0.465 74 Y N 5.626 126.003 120.300 0.128 0.000 2.323 74 Y HA 0.388 4.937 4.550 -0.000 0.000 0.331 74 Y C -1.491 174.442 175.900 0.055 0.000 1.092 74 Y CA -2.247 55.877 58.100 0.040 0.000 1.150 74 Y CB 1.091 39.530 38.460 -0.034 0.000 1.200 74 Y HN 0.624 nan 8.280 nan 0.000 0.472 75 P HA 0.184 nan 4.420 nan 0.000 0.278 75 P C -1.278 176.075 177.300 0.089 0.000 1.258 75 P CA -0.644 62.502 63.100 0.077 0.000 0.811 75 P CB 1.083 32.805 31.700 0.036 0.000 1.063 76 D N -0.570 119.871 120.400 0.070 0.000 2.455 76 D HA 0.365 5.004 4.640 -0.000 0.000 0.241 76 D C 1.422 177.746 176.300 0.041 0.000 1.138 76 D CA 1.334 55.370 54.000 0.061 0.000 0.877 76 D CB -0.088 40.742 40.800 0.050 0.000 1.187 76 D HN 0.724 nan 8.370 nan 0.000 0.451 77 G N 1.318 110.139 108.800 0.035 0.000 2.436 77 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.204 77 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.204 77 G C 0.166 175.063 174.900 -0.005 0.000 1.026 77 G CA -0.531 44.578 45.100 0.014 0.000 0.658 77 G HN 0.491 nan 8.290 nan 0.000 0.499 78 I N 2.281 122.849 120.570 -0.004 0.000 2.359 78 I HA 0.530 4.699 4.170 -0.000 0.000 0.294 78 I C 0.670 176.790 176.117 0.006 0.000 0.987 78 I CA -0.648 60.618 61.300 -0.057 0.000 1.225 78 I CB 1.861 39.763 38.000 -0.163 0.000 1.366 78 I HN 0.139 nan 8.210 nan 0.000 0.466 79 S N 4.342 120.013 115.700 -0.049 0.000 2.533 79 S HA 0.026 4.496 4.470 -0.000 0.000 0.282 79 S C 0.133 174.668 174.600 -0.108 0.000 1.304 79 S CA -0.240 57.942 58.200 -0.030 0.000 1.063 79 S CB -0.011 63.183 63.200 -0.010 0.000 0.881 79 S HN 0.464 nan 8.310 nan 0.000 0.493 80 H N 6.092 124.996 119.070 -0.276 0.000 2.820 80 H HA 0.151 4.707 4.556 -0.000 0.000 0.248 80 H C 0.757 175.883 175.328 -0.338 0.000 1.714 80 H CA -0.684 54.992 56.048 -0.620 0.000 1.334 80 H CB -0.726 28.655 29.762 -0.634 0.000 1.693 80 H HN 0.798 nan 8.280 nan 0.000 0.548 81 F N 3.320 123.180 119.950 -0.149 0.000 2.085 81 F HA -0.366 4.161 4.527 -0.000 0.000 0.299 81 F C 2.137 177.937 175.800 0.000 0.000 1.096 81 F CA 2.240 60.201 58.000 -0.064 0.000 1.227 81 F CB -0.411 38.570 39.000 -0.031 0.000 0.983 81 F HN 0.536 nan 8.300 nan 0.000 0.482 82 A N -0.355 122.513 122.820 0.081 0.000 1.917 82 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 82 A C 2.138 179.702 177.584 -0.034 0.000 1.182 82 A CA 2.140 54.198 52.037 0.035 0.000 0.633 82 A CB -0.879 18.214 19.000 0.155 0.000 0.819 82 A HN 0.666 nan 8.150 nan 0.000 0.448 83 Q N -1.509 118.078 119.800 -0.354 0.000 2.096 83 Q HA -0.130 4.210 4.340 -0.000 0.000 0.197 83 Q C 2.034 177.996 176.000 -0.063 0.000 0.964 83 Q CA 1.161 56.624 55.803 -0.566 0.000 0.838 83 Q CB -0.141 27.837 28.738 -1.268 0.000 0.906 83 Q HN 0.675 nan 8.270 nan 0.000 0.444 84 E N 0.290 120.389 120.200 -0.169 0.000 2.187 84 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 84 E C 1.550 178.027 176.600 -0.205 0.000 1.004 84 E CA 1.007 57.307 56.400 -0.167 0.000 0.813 84 E CB -0.175 29.389 29.700 -0.227 0.000 0.736 84 E HN 0.306 nan 8.360 nan 0.000 0.468 85 C N 0.224 119.374 119.300 -0.249 0.000 2.466 85 C HA -0.001 4.459 4.460 -0.000 0.000 0.283 85 C C 0.450 175.375 174.990 -0.109 0.000 1.472 85 C CA -0.174 58.733 59.018 -0.185 0.000 1.765 85 C CB -1.607 25.933 27.740 -0.334 0.000 1.724 85 C HN 0.132 nan 8.230 nan 0.000 0.560 86 F N 1.073 121.052 119.950 0.049 0.000 2.440 86 F HA 0.374 4.901 4.527 -0.000 0.000 0.328 86 F C -0.900 174.937 175.800 0.062 0.000 1.070 86 F CA -2.047 55.990 58.000 0.062 0.000 1.011 86 F CB 0.478 39.509 39.000 0.053 0.000 1.226 86 F HN -0.148 nan 8.300 nan 0.000 0.491 87 P HA -0.067 nan 4.420 nan 0.000 0.240 87 P C 0.693 178.034 177.300 0.068 0.000 1.190 87 P CA 0.856 64.090 63.100 0.223 0.000 0.781 87 P CB 0.088 31.855 31.700 0.113 0.000 0.931 88 E N 0.639 120.824 120.200 -0.026 0.000 2.268 88 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 88 E C 1.200 177.614 176.600 -0.311 0.000 0.995 88 E CA 1.063 57.380 56.400 -0.139 0.000 0.836 88 E CB -1.032 28.569 29.700 -0.165 0.000 0.763 88 E HN 0.233 nan 8.360 nan 0.000 0.491 89 G N 1.533 109.959 108.800 -0.623 0.000 2.728 89 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.294 89 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.294 89 G C -0.556 174.046 174.900 -0.497 0.000 1.342 89 G CA -0.119 44.413 45.100 -0.948 0.000 0.866 89 G HN 0.480 nan 8.290 nan 0.000 0.534 90 L N -2.763 118.294 121.223 -0.277 0.000 2.479 90 L HA 0.992 5.332 4.340 -0.000 0.000 0.255 90 L C 0.146 177.096 176.870 0.133 0.000 1.026 90 L CA -0.417 54.381 54.840 -0.069 0.000 0.842 90 L CB 0.874 42.904 42.059 -0.048 0.000 1.444 90 L HN 1.891 nan 8.230 nan 0.000 0.409 91 S N 0.361 116.140 115.700 0.132 0.000 2.607 91 S HA 0.904 5.373 4.470 -0.000 0.000 0.303 91 S C -0.310 174.389 174.600 0.165 0.000 1.086 91 S CA -0.711 57.583 58.200 0.157 0.000 0.995 91 S CB 2.133 65.384 63.200 0.085 0.000 1.084 91 S HN 0.612 nan 8.310 nan 0.000 0.507 92 I N 1.214 121.869 120.570 0.141 0.000 2.465 92 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 92 I C -1.022 175.131 176.117 0.059 0.000 1.014 92 I CA -0.554 60.778 61.300 0.054 0.000 1.093 92 I CB 1.936 39.873 38.000 -0.104 0.000 1.267 92 I HN 0.606 nan 8.210 nan 0.000 0.431 93 D N 6.415 126.853 120.400 0.064 0.000 2.391 93 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 93 D C -0.798 175.484 176.300 -0.030 0.000 1.069 93 D CA -0.381 53.685 54.000 0.109 0.000 0.831 93 D CB 2.722 43.605 40.800 0.138 0.000 1.204 93 D HN 0.418 nan 8.370 nan 0.000 0.503 94 R N 1.071 121.562 120.500 -0.015 0.000 2.668 94 R HA 0.516 4.856 4.340 -0.000 0.000 0.272 94 R C -1.531 174.725 176.300 -0.073 0.000 1.019 94 R CA -0.422 55.593 56.100 -0.142 0.000 0.894 94 R CB 2.111 32.280 30.300 -0.219 0.000 1.228 94 R HN 0.309 nan 8.270 nan 0.000 0.460 95 T N 2.129 116.576 114.554 -0.179 0.000 2.893 95 T HA 0.482 4.832 4.350 -0.000 0.000 0.293 95 T C -1.459 173.135 174.700 -0.176 0.000 1.027 95 T CA -0.447 61.598 62.100 -0.093 0.000 0.988 95 T CB 1.760 70.585 68.868 -0.071 0.000 1.043 95 T HN 0.251 nan 8.240 nan 0.000 0.461 96 V N 3.462 123.346 119.914 -0.049 0.000 2.398 96 V HA 0.468 4.588 4.120 -0.000 0.000 0.282 96 V C 0.000 176.036 176.094 -0.097 0.000 1.014 96 V CA -0.891 61.328 62.300 -0.134 0.000 0.838 96 V CB 1.361 33.104 31.823 -0.133 0.000 1.018 96 V HN 0.702 nan 8.190 nan 0.000 0.432 97 R N 3.987 124.419 120.500 -0.113 0.000 2.234 97 R HA 0.531 4.870 4.340 -0.000 0.000 0.324 97 R C -1.366 174.888 176.300 -0.078 0.000 1.054 97 R CA -0.342 55.740 56.100 -0.029 0.000 0.912 97 R CB 0.583 30.881 30.300 -0.004 0.000 1.030 97 R HN 0.486 nan 8.270 nan 0.000 0.455 98 F N 2.601 122.604 119.950 0.088 0.000 2.408 98 F HA 0.224 4.751 4.527 -0.000 0.000 0.344 98 F C 0.614 176.467 175.800 0.089 0.000 1.112 98 F CA -0.501 57.575 58.000 0.128 0.000 1.096 98 F CB 1.451 40.533 39.000 0.137 0.000 1.129 98 F HN 0.414 nan 8.300 nan 0.000 0.486 99 E N 3.233 123.608 120.200 0.291 0.000 2.415 99 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 99 E C 0.115 176.807 176.600 0.152 0.000 0.995 99 E CA 0.222 56.740 56.400 0.197 0.000 0.915 99 E CB 0.132 29.946 29.700 0.190 0.000 0.951 99 E HN 0.567 nan 8.360 nan 0.000 0.449 100 N N 1.926 120.681 118.700 0.092 0.000 2.732 100 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 100 N C -0.681 174.857 175.510 0.047 0.000 1.097 100 N CA 1.395 54.481 53.050 0.061 0.000 0.812 100 N CB -0.597 37.929 38.487 0.066 0.000 1.148 100 N HN 0.553 nan 8.380 nan 0.000 0.572 101 D N -1.607 118.818 120.400 0.041 0.000 2.867 101 D HA 0.579 5.219 4.640 -0.000 0.000 0.308 101 D C 0.577 176.735 176.300 -0.238 0.000 1.202 101 D CA 0.154 54.128 54.000 -0.044 0.000 1.035 101 D CB 0.954 41.772 40.800 0.030 0.000 1.427 101 D HN 0.006 nan 8.370 nan 0.000 0.570 102 G N -0.905 107.445 108.800 -0.749 0.000 2.621 102 G HA2 0.452 4.412 3.960 -0.000 0.000 0.271 102 G HA3 0.452 4.412 3.960 -0.000 0.000 0.271 102 G C -0.349 173.977 174.900 -0.958 0.000 1.236 102 G CA 0.129 44.506 45.100 -1.205 0.000 0.958 102 G HN 0.340 nan 8.290 nan 0.000 0.512 103 T N -1.582 112.678 114.554 -0.491 0.000 2.908 103 T HA 0.610 4.959 4.350 -0.000 0.000 0.290 103 T C -0.227 174.688 174.700 0.359 0.000 1.034 103 T CA -0.826 61.307 62.100 0.056 0.000 1.010 103 T CB 1.340 70.234 68.868 0.044 0.000 1.068 103 T HN 0.718 nan 8.240 nan 0.000 0.481 104 M N 2.352 122.242 119.600 0.484 0.000 2.134 104 M HA 0.544 5.023 4.480 -0.000 0.000 0.310 104 M C -1.130 175.348 176.300 0.296 0.000 0.966 104 M CA -0.658 54.918 55.300 0.460 0.000 0.922 104 M CB 1.668 34.606 32.600 0.562 0.000 1.537 104 M HN 0.432 nan 8.290 nan 0.000 0.424 105 T N 2.508 117.196 114.554 0.223 0.000 2.771 105 T HA 0.623 4.972 4.350 -0.000 0.000 0.281 105 T C -0.167 174.644 174.700 0.186 0.000 0.982 105 T CA -0.619 61.581 62.100 0.167 0.000 0.978 105 T CB 1.206 70.143 68.868 0.114 0.000 0.930 105 T HN 0.806 nan 8.240 nan 0.000 0.447 106 S N 2.042 117.879 115.700 0.228 0.000 2.548 106 S HA 0.541 5.011 4.470 -0.000 0.000 0.286 106 S C -1.237 173.582 174.600 0.365 0.000 1.098 106 S CA -0.991 57.371 58.200 0.270 0.000 0.930 106 S CB 1.719 65.121 63.200 0.337 0.000 1.070 106 S HN 0.816 nan 8.310 nan 0.000 0.480 107 H N 1.374 120.569 119.070 0.208 0.000 2.489 107 H HA 0.464 5.020 4.556 -0.000 0.000 0.343 107 H C -1.238 174.244 175.328 0.257 0.000 1.086 107 H CA -0.379 55.816 56.048 0.245 0.000 1.198 107 H CB 0.902 30.732 29.762 0.114 0.000 1.490 107 H HN 0.775 nan 8.280 nan 0.000 0.504 108 H N 2.175 121.009 119.070 -0.393 0.000 2.529 108 H HA 0.375 4.930 4.556 -0.000 0.000 0.348 108 H C -0.430 174.663 175.328 -0.391 0.000 1.152 108 H CA -0.410 55.481 56.048 -0.262 0.000 1.202 108 H CB 1.969 31.801 29.762 0.115 0.000 1.562 108 H HN 0.491 nan 8.280 nan 0.000 0.515 109 T N 2.567 116.963 114.554 -0.263 0.000 2.928 109 T HA 0.413 4.763 4.350 -0.000 0.000 0.296 109 T C -1.195 173.354 174.700 -0.253 0.000 1.000 109 T CA -0.703 61.309 62.100 -0.147 0.000 0.989 109 T CB 0.455 69.271 68.868 -0.086 0.000 1.005 109 T HN 0.365 nan 8.240 nan 0.000 0.442 110 Y N 2.056 122.410 120.300 0.091 0.000 2.376 110 Y HA 0.562 5.111 4.550 -0.000 0.000 0.340 110 Y C 0.402 176.331 175.900 0.048 0.000 0.965 110 Y CA -0.997 57.192 58.100 0.149 0.000 1.078 110 Y CB 1.715 40.341 38.460 0.277 0.000 1.193 110 Y HN 0.647 nan 8.280 nan 0.000 0.452 111 E N 3.338 123.681 120.200 0.239 0.000 2.356 111 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 111 E C -2.021 174.736 176.600 0.261 0.000 0.904 111 E CA -1.034 55.470 56.400 0.173 0.000 0.757 111 E CB 2.704 32.453 29.700 0.082 0.000 1.232 111 E HN 0.651 nan 8.360 nan 0.000 0.442 112 L N 2.398 123.792 121.223 0.284 0.000 2.257 112 L HA 0.354 4.693 4.340 -0.000 0.000 0.290 112 L C -1.078 175.838 176.870 0.077 0.000 1.044 112 L CA -0.457 54.483 54.840 0.167 0.000 0.810 112 L CB 0.880 43.041 42.059 0.169 0.000 1.193 112 L HN 0.646 nan 8.230 nan 0.000 0.425 113 D N 4.730 125.162 120.400 0.054 0.000 2.473 113 D HA 0.196 4.836 4.640 -0.000 0.000 0.226 113 D C 0.461 176.768 176.300 0.012 0.000 1.089 113 D CA 0.059 54.083 54.000 0.041 0.000 0.883 113 D CB 0.672 41.510 40.800 0.064 0.000 1.029 113 D HN 0.715 nan 8.370 nan 0.000 0.517 114 D N 1.667 122.061 120.400 -0.009 0.000 4.438 114 D HA -0.297 4.343 4.640 -0.000 0.000 0.158 114 D C 0.849 177.109 176.300 -0.066 0.000 0.686 114 D CA 3.048 57.031 54.000 -0.028 0.000 1.183 114 D CB -1.122 39.672 40.800 -0.010 0.000 0.623 114 D HN 0.420 nan 8.370 nan 0.000 0.521 115 T N -1.619 112.906 114.554 -0.047 0.000 3.084 115 T HA 0.390 4.740 4.350 -0.000 0.000 0.270 115 T C 0.695 175.384 174.700 -0.019 0.000 1.008 115 T CA 0.525 62.585 62.100 -0.067 0.000 0.900 115 T CB -0.626 68.221 68.868 -0.035 0.000 1.084 115 T HN 0.627 nan 8.240 nan 0.000 0.538 116 C N 2.528 121.836 119.300 0.014 0.000 2.301 116 C HA 0.809 5.269 4.460 -0.000 0.000 0.323 116 C C 0.248 175.300 174.990 0.104 0.000 1.265 116 C CA -0.924 58.146 59.018 0.086 0.000 1.503 116 C CB 0.034 27.826 27.740 0.087 0.000 2.195 116 C HN 0.484 nan 8.230 nan 0.000 0.477 117 V N 7.912 127.925 119.914 0.165 0.000 2.498 117 V HA 0.699 4.818 4.120 -0.000 0.000 0.279 117 V C -0.283 175.996 176.094 0.308 0.000 1.048 117 V CA 0.182 62.585 62.300 0.171 0.000 0.967 117 V CB 1.382 33.200 31.823 -0.008 0.000 0.988 117 V HN 0.920 nan 8.190 nan 0.000 0.473 118 V N 6.620 126.694 119.914 0.267 0.000 2.715 118 V HA 0.955 5.075 4.120 -0.000 0.000 0.310 118 V C -0.156 176.073 176.094 0.226 0.000 1.054 118 V CA 0.531 62.995 62.300 0.273 0.000 0.928 118 V CB 2.489 34.474 31.823 0.270 0.000 1.007 118 V HN 1.440 nan 8.190 nan 0.000 0.437 119 S N 6.658 122.459 115.700 0.169 0.000 2.546 119 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 119 S C -1.168 173.449 174.600 0.028 0.000 1.121 119 S CA -1.099 57.061 58.200 -0.067 0.000 0.887 119 S CB 2.158 65.087 63.200 -0.453 0.000 1.094 119 S HN 1.047 nan 8.310 nan 0.000 0.474 120 R N 1.909 122.379 120.500 -0.050 0.000 2.670 120 R HA 0.715 5.055 4.340 -0.000 0.000 0.289 120 R C -1.236 174.989 176.300 -0.125 0.000 0.965 120 R CA -0.750 55.359 56.100 0.015 0.000 0.899 120 R CB 0.681 31.011 30.300 0.051 0.000 1.173 120 R HN 0.762 nan 8.270 nan 0.000 0.456 121 I N 1.254 121.754 120.570 -0.116 0.000 2.545 121 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 121 I C -0.369 175.684 176.117 -0.107 0.000 1.040 121 I CA -0.867 60.302 61.300 -0.218 0.000 1.068 121 I CB 2.739 40.514 38.000 -0.374 0.000 1.251 121 I HN 0.539 nan 8.210 nan 0.000 0.424 122 T N 4.665 119.182 114.554 -0.061 0.000 2.855 122 T HA 0.604 4.954 4.350 -0.000 0.000 0.281 122 T C -0.842 173.855 174.700 -0.004 0.000 1.007 122 T CA -0.696 61.387 62.100 -0.028 0.000 1.009 122 T CB 2.312 71.196 68.868 0.026 0.000 0.983 122 T HN 0.347 nan 8.240 nan 0.000 0.455 123 V N 3.724 123.619 119.914 -0.033 0.000 2.653 123 V HA 0.375 4.495 4.120 -0.000 0.000 0.298 123 V C -1.631 174.473 176.094 0.016 0.000 1.097 123 V CA -0.919 61.400 62.300 0.031 0.000 0.908 123 V CB 1.791 33.650 31.823 0.061 0.000 1.024 123 V HN 0.859 nan 8.190 nan 0.000 0.435 124 N N 4.671 123.417 118.700 0.075 0.000 2.455 124 N HA 0.465 5.205 4.740 -0.000 0.000 0.280 124 N C -0.800 174.825 175.510 0.190 0.000 1.055 124 N CA -0.144 52.961 53.050 0.093 0.000 0.961 124 N CB 1.639 40.177 38.487 0.085 0.000 1.121 124 N HN 0.651 nan 8.380 nan 0.000 0.476 125 C N 2.088 121.517 119.300 0.215 0.000 2.335 125 C HA 0.416 4.876 4.460 -0.000 0.000 0.318 125 C C -0.506 174.772 174.990 0.480 0.000 1.150 125 C CA -0.934 58.317 59.018 0.387 0.000 1.466 125 C CB -0.357 27.399 27.740 0.027 0.000 2.024 125 C HN 0.580 nan 8.230 nan 0.000 0.429 126 D N 0.574 121.270 120.400 0.493 0.000 2.433 126 D HA 0.583 5.223 4.640 -0.000 0.000 0.236 126 D C 0.845 177.227 176.300 0.136 0.000 1.026 126 D CA 0.270 54.438 54.000 0.279 0.000 0.884 126 D CB 1.805 42.694 40.800 0.147 0.000 1.384 126 D HN 0.796 nan 8.370 nan 0.000 0.477 127 G N 0.419 109.276 108.800 0.094 0.000 2.168 127 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 127 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 127 G C -0.026 174.831 174.900 -0.073 0.000 0.997 127 G CA -0.070 45.023 45.100 -0.011 0.000 0.708 127 G HN 0.339 nan 8.290 nan 0.000 0.520 128 F N 0.517 120.485 119.950 0.030 0.000 2.429 128 F HA 0.397 4.924 4.527 -0.000 0.000 0.348 128 F C 1.107 176.906 175.800 -0.002 0.000 1.109 128 F CA -0.181 57.823 58.000 0.006 0.000 1.232 128 F CB 0.813 39.797 39.000 -0.026 0.000 1.157 128 F HN -0.011 nan 8.300 nan 0.000 0.564 129 Q N 4.906 124.793 119.800 0.146 0.000 2.337 129 Q HA 0.157 4.497 4.340 -0.000 0.000 0.255 129 Q C -1.692 174.351 176.000 0.073 0.000 0.997 129 Q CA -1.830 54.021 55.803 0.080 0.000 0.925 129 Q CB 0.981 29.750 28.738 0.052 0.000 1.212 129 Q HN 0.333 nan 8.270 nan 0.000 0.436 130 P HA -0.166 nan 4.420 nan 0.000 0.216 130 P C 0.307 177.620 177.300 0.021 0.000 1.153 130 P CA 1.330 64.449 63.100 0.032 0.000 0.858 130 P CB 0.437 32.153 31.700 0.026 0.000 0.789 131 D N -1.407 119.007 120.400 0.024 0.000 2.340 131 D HA 0.087 4.727 4.640 -0.000 0.000 0.220 131 D C 1.295 177.608 176.300 0.021 0.000 1.039 131 D CA 0.374 54.385 54.000 0.018 0.000 0.866 131 D CB -0.281 40.530 40.800 0.018 0.000 0.913 131 D HN 0.101 nan 8.370 nan 0.000 0.523 132 G N 1.597 110.415 108.800 0.029 0.000 2.599 132 G HA2 0.173 4.132 3.960 -0.000 0.000 0.264 132 G HA3 0.173 4.132 3.960 -0.000 0.000 0.264 132 G C -1.455 173.455 174.900 0.016 0.000 1.200 132 G CA -0.828 44.292 45.100 0.032 0.000 0.896 132 G HN -0.082 nan 8.290 nan 0.000 0.536 133 P HA -0.017 nan 4.420 nan 0.000 0.230 133 P C 1.599 178.874 177.300 -0.042 0.000 1.158 133 P CA 0.656 63.756 63.100 0.001 0.000 0.769 133 P CB 0.314 32.029 31.700 0.025 0.000 0.807 134 I N -1.065 119.472 120.570 -0.056 0.000 2.296 134 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 134 I C 2.426 178.460 176.117 -0.139 0.000 1.087 134 I CA 1.096 62.313 61.300 -0.138 0.000 1.393 134 I CB -0.524 37.388 38.000 -0.148 0.000 1.093 134 I HN -0.154 nan 8.210 nan 0.000 0.421 135 M N 0.332 119.886 119.600 -0.075 0.000 2.254 135 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 135 M C 1.632 177.891 176.300 -0.067 0.000 1.066 135 M CA 1.471 56.722 55.300 -0.081 0.000 1.123 135 M CB -0.924 31.661 32.600 -0.025 0.000 1.388 135 M HN 0.153 nan 8.290 nan 0.000 0.425 136 R N 0.657 121.131 120.500 -0.043 0.000 2.480 136 R HA 0.061 4.401 4.340 -0.000 0.000 0.277 136 R C -0.345 175.935 176.300 -0.034 0.000 1.008 136 R CA -0.219 55.862 56.100 -0.031 0.000 1.090 136 R CB -0.419 29.873 30.300 -0.012 0.000 1.234 136 R HN 0.177 nan 8.270 nan 0.000 0.549 137 D N 2.002 122.367 120.400 -0.058 0.000 2.894 137 D HA -0.181 4.458 4.640 -0.000 0.000 0.216 137 D C 0.187 176.472 176.300 -0.025 0.000 1.245 137 D CA 0.784 54.752 54.000 -0.053 0.000 0.728 137 D CB -0.052 40.725 40.800 -0.038 0.000 0.924 137 D HN 0.183 nan 8.370 nan 0.000 0.395 138 Q N 0.258 120.044 119.800 -0.024 0.000 2.159 138 Q HA 0.227 4.566 4.340 -0.000 0.000 0.217 138 Q C 0.359 176.367 176.000 0.013 0.000 0.818 138 Q CA -0.115 55.689 55.803 0.000 0.000 1.008 138 Q CB 0.516 29.259 28.738 0.008 0.000 1.148 138 Q HN 0.516 nan 8.270 nan 0.000 0.491 139 L N 0.305 121.525 121.223 -0.005 0.000 2.349 139 L HA 0.225 4.564 4.340 -0.000 0.000 0.275 139 L C 1.234 178.135 176.870 0.052 0.000 1.115 139 L CA -0.280 54.575 54.840 0.025 0.000 0.820 139 L CB 0.864 42.882 42.059 -0.069 0.000 1.135 139 L HN -0.189 nan 8.230 nan 0.000 0.445 140 V N 0.057 120.028 119.914 0.095 0.000 2.735 140 V HA 0.154 4.274 4.120 -0.000 0.000 0.234 140 V C 0.247 176.411 176.094 0.117 0.000 1.121 140 V CA 0.654 63.005 62.300 0.085 0.000 1.160 140 V CB 0.218 32.082 31.823 0.068 0.000 0.908 140 V HN 0.707 nan 8.190 nan 0.000 0.495 141 D N -0.283 120.206 120.400 0.148 0.000 2.228 141 D HA 0.515 5.155 4.640 -0.000 0.000 0.247 141 D C -0.730 175.706 176.300 0.226 0.000 0.995 141 D CA -0.231 53.856 54.000 0.145 0.000 0.903 141 D CB 2.235 43.087 40.800 0.086 0.000 1.205 141 D HN 0.108 nan 8.370 nan 0.000 0.459 142 I N 2.752 123.427 120.570 0.175 0.000 2.347 142 I HA 0.077 4.247 4.170 -0.000 0.000 0.283 142 I C -0.226 175.878 176.117 -0.021 0.000 1.058 142 I CA -0.833 60.534 61.300 0.112 0.000 1.202 142 I CB 0.680 38.795 38.000 0.191 0.000 1.386 142 I HN 0.048 nan 8.210 nan 0.000 0.475 143 L N 8.969 130.138 121.223 -0.090 0.000 2.601 143 L HA 0.049 4.388 4.340 -0.000 0.000 0.277 143 L C -1.880 174.937 176.870 -0.088 0.000 1.219 143 L CA -0.926 53.866 54.840 -0.081 0.000 0.915 143 L CB -0.837 41.163 42.059 -0.100 0.000 1.160 143 L HN 0.316 nan 8.230 nan 0.000 0.494 144 P HA 0.151 nan 4.420 nan 0.000 0.268 144 P C -0.772 176.489 177.300 -0.065 0.000 1.204 144 P CA -0.165 62.903 63.100 -0.054 0.000 0.768 144 P CB 0.513 32.196 31.700 -0.028 0.000 0.842 145 N N 0.759 119.411 118.700 -0.080 0.000 2.647 145 N HA 0.205 4.945 4.740 -0.000 0.000 0.266 145 N C -1.166 174.304 175.510 -0.067 0.000 1.373 145 N CA -0.697 52.316 53.050 -0.061 0.000 0.807 145 N CB 1.704 40.155 38.487 -0.061 0.000 1.513 145 N HN 0.151 nan 8.380 nan 0.000 0.505 146 E N 1.437 121.632 120.200 -0.008 0.000 2.267 146 E HA 0.138 4.487 4.350 -0.000 0.000 0.241 146 E C -0.242 176.422 176.600 0.108 0.000 0.950 146 E CA -0.335 56.066 56.400 0.002 0.000 0.776 146 E CB 0.802 30.486 29.700 -0.028 0.000 1.207 146 E HN 0.673 nan 8.360 nan 0.000 0.436 147 T N 0.266 114.818 114.554 -0.004 0.000 2.930 147 T HA 0.138 4.488 4.350 -0.000 0.000 0.306 147 T C 0.108 174.837 174.700 0.049 0.000 1.045 147 T CA -0.255 61.842 62.100 -0.005 0.000 1.134 147 T CB 0.569 69.319 68.868 -0.198 0.000 0.961 147 T HN 0.230 nan 8.240 nan 0.000 0.545 148 H N 2.616 121.595 119.070 -0.151 0.000 2.517 148 H HA 0.449 5.005 4.556 -0.000 0.000 0.317 148 H C 0.215 175.151 175.328 -0.654 0.000 1.080 148 H CA -0.798 55.015 56.048 -0.392 0.000 1.301 148 H CB 0.802 30.470 29.762 -0.158 0.000 1.425 148 H HN 0.471 nan 8.280 nan 0.000 0.471 149 M N 3.959 122.938 119.600 -1.035 0.000 2.336 149 M HA 0.367 4.847 4.480 -0.000 0.000 0.342 149 M C -1.058 174.548 176.300 -1.157 0.000 1.128 149 M CA -0.374 54.363 55.300 -0.938 0.000 1.016 149 M CB 0.754 32.614 32.600 -1.232 0.000 1.665 149 M HN 0.434 nan 8.290 nan 0.000 0.445 150 F N 2.828 122.623 119.950 -0.260 0.000 2.588 150 F HA 0.574 5.101 4.527 -0.000 0.000 0.310 150 F C -2.059 173.670 175.800 -0.120 0.000 1.082 150 F CA -1.941 55.960 58.000 -0.165 0.000 0.929 150 F CB 1.553 40.497 39.000 -0.092 0.000 1.254 150 F HN 0.357 nan 8.300 nan 0.000 0.455 151 P HA 0.055 nan 4.420 nan 0.000 0.271 151 P C -0.994 176.348 177.300 0.069 0.000 1.216 151 P CA 0.273 63.382 63.100 0.016 0.000 0.776 151 P CB 0.785 32.490 31.700 0.007 0.000 0.881 152 H N 1.286 120.299 119.070 -0.094 0.000 2.439 152 H HA 0.471 5.027 4.556 -0.000 0.000 0.228 152 H C 0.506 175.800 175.328 -0.056 0.000 1.423 152 H CA 0.666 56.674 56.048 -0.068 0.000 1.386 152 H CB -0.338 29.382 29.762 -0.069 0.000 1.641 152 H HN 0.843 nan 8.280 nan 0.000 0.508 153 G N 2.342 111.068 108.800 -0.124 0.000 2.627 153 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.214 153 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.214 153 G C -1.782 173.111 174.900 -0.012 0.000 1.331 153 G CA -0.371 44.685 45.100 -0.074 0.000 0.891 153 G HN 0.403 nan 8.290 nan 0.000 0.539 154 P HA 0.127 nan 4.420 nan 0.000 0.227 154 P C 0.810 178.166 177.300 0.094 0.000 1.161 154 P CA 1.668 64.795 63.100 0.044 0.000 0.788 154 P CB 0.060 31.789 31.700 0.049 0.000 0.822 155 N N -0.908 117.876 118.700 0.140 0.000 2.466 155 N HA 0.407 5.147 4.740 -0.000 0.000 0.272 155 N C -0.802 174.910 175.510 0.336 0.000 1.455 155 N CA -0.578 52.637 53.050 0.275 0.000 0.875 155 N CB 0.365 39.051 38.487 0.332 0.000 1.372 155 N HN -0.056 nan 8.380 nan 0.000 0.492 156 A N -0.573 122.305 122.820 0.098 0.000 2.594 156 A HA 0.730 5.050 4.320 -0.000 0.000 0.295 156 A C -1.626 175.731 177.584 -0.378 0.000 1.071 156 A CA -0.579 51.449 52.037 -0.016 0.000 0.685 156 A CB 1.820 20.903 19.000 0.140 0.000 1.285 156 A HN -0.001 nan 8.150 nan 0.000 0.405 157 V N 1.373 120.960 119.914 -0.545 0.000 2.680 157 V HA 0.636 4.756 4.120 -0.000 0.000 0.309 157 V C 0.104 176.097 176.094 -0.169 0.000 1.052 157 V CA -0.647 61.391 62.300 -0.435 0.000 0.908 157 V CB 1.874 33.307 31.823 -0.650 0.000 1.001 157 V HN 0.951 nan 8.190 nan 0.000 0.431 158 R N 3.359 123.822 120.500 -0.062 0.000 2.460 158 R HA 0.566 4.906 4.340 -0.000 0.000 0.303 158 R C -0.720 175.612 176.300 0.053 0.000 0.968 158 R CA -0.466 55.610 56.100 -0.039 0.000 0.889 158 R CB 1.328 31.630 30.300 0.004 0.000 1.123 158 R HN 0.780 nan 8.270 nan 0.000 0.455 159 Q N 4.903 124.736 119.800 0.054 0.000 2.330 159 Q HA 0.392 4.732 4.340 -0.000 0.000 0.269 159 Q C -1.599 174.527 176.000 0.209 0.000 1.022 159 Q CA -0.683 55.191 55.803 0.119 0.000 0.796 159 Q CB 1.509 30.355 28.738 0.179 0.000 1.271 159 Q HN 0.584 nan 8.270 nan 0.000 0.450 160 L N 2.371 123.711 121.223 0.195 0.000 2.365 160 L HA 0.950 5.289 4.340 -0.000 0.000 0.273 160 L C -0.832 176.034 176.870 -0.006 0.000 1.000 160 L CA -0.683 54.232 54.840 0.126 0.000 0.819 160 L CB 2.073 44.171 42.059 0.064 0.000 1.284 160 L HN 0.743 nan 8.230 nan 0.000 0.418 161 A N 2.101 124.858 122.820 -0.105 0.000 2.606 161 A HA 0.814 5.134 4.320 -0.000 0.000 0.293 161 A C -1.727 175.565 177.584 -0.487 0.000 1.082 161 A CA -0.434 51.413 52.037 -0.317 0.000 0.685 161 A CB 1.257 19.998 19.000 -0.432 0.000 1.284 161 A HN 0.420 nan 8.150 nan 0.000 0.408 162 F N 1.139 121.014 119.950 -0.125 0.000 2.361 162 F HA 0.515 5.042 4.527 -0.000 0.000 0.364 162 F C 0.084 175.742 175.800 -0.238 0.000 1.117 162 F CA -0.467 57.412 58.000 -0.202 0.000 1.071 162 F CB 1.285 40.174 39.000 -0.185 0.000 1.188 162 F HN 0.293 nan 8.300 nan 0.000 0.464 163 I N 3.385 123.875 120.570 -0.132 0.000 2.307 163 I HA 0.418 4.587 4.170 -0.000 0.000 0.289 163 I C 0.619 176.512 176.117 -0.373 0.000 1.021 163 I CA -0.382 60.751 61.300 -0.278 0.000 1.224 163 I CB 0.954 38.806 38.000 -0.247 0.000 1.376 163 I HN 0.678 nan 8.210 nan 0.000 0.470 164 G N 5.994 114.550 108.800 -0.406 0.000 2.356 164 G HA2 0.671 4.630 3.960 -0.000 0.000 0.322 164 G HA3 0.671 4.630 3.960 -0.000 0.000 0.322 164 G C -1.140 173.481 174.900 -0.465 0.000 1.125 164 G CA -0.254 44.664 45.100 -0.304 0.000 0.885 164 G HN 0.320 nan 8.290 nan 0.000 0.467 165 F N 0.645 120.665 119.950 0.118 0.000 2.493 165 F HA 0.354 4.881 4.527 -0.000 0.000 0.329 165 F C 0.856 176.703 175.800 0.079 0.000 1.126 165 F CA -0.727 57.340 58.000 0.111 0.000 0.937 165 F CB 2.209 41.299 39.000 0.149 0.000 1.146 165 F HN 0.263 nan 8.300 nan 0.000 0.442 166 T N 1.640 116.331 114.554 0.230 0.000 2.888 166 T HA 0.277 4.627 4.350 -0.000 0.000 0.301 166 T C 0.470 175.255 174.700 0.141 0.000 1.001 166 T CA -0.328 61.858 62.100 0.143 0.000 1.147 166 T CB 0.306 69.236 68.868 0.104 0.000 0.931 166 T HN 0.687 nan 8.240 nan 0.000 0.541 167 T N 0.215 114.833 114.554 0.105 0.000 2.922 167 T HA 0.576 4.925 4.350 -0.000 0.000 0.285 167 T C 1.698 176.433 174.700 0.058 0.000 1.005 167 T CA -0.542 61.606 62.100 0.080 0.000 1.061 167 T CB 1.250 70.160 68.868 0.070 0.000 1.007 167 T HN 0.528 nan 8.240 nan 0.000 0.502 168 A N 2.421 125.269 122.820 0.046 0.000 1.884 168 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 168 A C 1.582 179.185 177.584 0.032 0.000 1.197 168 A CA 2.123 54.181 52.037 0.036 0.000 0.637 168 A CB -1.451 17.565 19.000 0.027 0.000 0.827 168 A HN 1.042 nan 8.150 nan 0.000 0.450 169 D N -1.478 118.941 120.400 0.031 0.000 2.652 169 D HA 0.361 5.000 4.640 -0.000 0.000 0.247 169 D C 0.934 177.251 176.300 0.028 0.000 1.232 169 D CA 0.612 54.628 54.000 0.026 0.000 0.863 169 D CB -1.185 39.630 40.800 0.024 0.000 1.023 169 D HN 0.813 nan 8.370 nan 0.000 0.474 170 G N -1.083 107.736 108.800 0.032 0.000 2.203 170 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.263 170 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.263 170 G C 0.628 175.548 174.900 0.034 0.000 1.012 170 G CA 0.092 45.210 45.100 0.031 0.000 0.749 170 G HN 0.843 nan 8.290 nan 0.000 0.512 171 G N -1.454 107.372 108.800 0.043 0.000 2.532 171 G HA2 0.697 4.657 3.960 -0.000 0.000 0.291 171 G HA3 0.697 4.657 3.960 -0.000 0.000 0.291 171 G C -0.438 174.500 174.900 0.064 0.000 1.349 171 G CA -0.957 44.172 45.100 0.048 0.000 1.038 171 G HN 0.676 nan 8.290 nan 0.000 0.518 172 L N -0.101 121.164 121.223 0.070 0.000 2.410 172 L HA 0.493 4.832 4.340 -0.000 0.000 0.270 172 L C -0.862 176.082 176.870 0.124 0.000 0.983 172 L CA -0.777 54.116 54.840 0.088 0.000 0.822 172 L CB 2.384 44.473 42.059 0.050 0.000 1.285 172 L HN 0.536 nan 8.230 nan 0.000 0.409 173 M N 4.932 124.648 119.600 0.195 0.000 2.125 173 M HA 0.502 4.982 4.480 -0.000 0.000 0.321 173 M C -1.250 175.238 176.300 0.313 0.000 0.983 173 M CA -0.070 55.393 55.300 0.272 0.000 0.934 173 M CB 1.211 34.013 32.600 0.337 0.000 1.542 173 M HN 0.357 nan 8.290 nan 0.000 0.424 174 M N 3.515 123.249 119.600 0.225 0.000 2.264 174 M HA 0.573 5.053 4.480 -0.000 0.000 0.352 174 M C 0.165 176.519 176.300 0.089 0.000 1.173 174 M CA -0.297 55.060 55.300 0.096 0.000 1.075 174 M CB 1.026 33.613 32.600 -0.022 0.000 1.621 174 M HN 0.888 nan 8.290 nan 0.000 0.457 175 G N 2.029 110.770 108.800 -0.099 0.000 2.416 175 G HA2 0.530 4.489 3.960 -0.000 0.000 0.324 175 G HA3 0.530 4.489 3.960 -0.000 0.000 0.324 175 G C -1.244 173.432 174.900 -0.375 0.000 1.194 175 G CA -0.399 44.427 45.100 -0.457 0.000 0.922 175 G HN 0.750 nan 8.290 nan 0.000 0.467 176 H N 1.547 120.483 119.070 -0.223 0.000 2.787 176 H HA 0.245 4.801 4.556 -0.000 0.000 0.275 176 H C -0.812 174.429 175.328 -0.145 0.000 1.183 176 H CA -0.294 55.690 56.048 -0.107 0.000 1.290 176 H CB 0.841 30.571 29.762 -0.054 0.000 1.438 176 H HN 0.420 nan 8.280 nan 0.000 0.487 177 F N 3.052 122.867 119.950 -0.225 0.000 2.420 177 F HA 0.233 4.759 4.527 -0.000 0.000 0.352 177 F C -0.316 175.376 175.800 -0.180 0.000 1.108 177 F CA -0.329 57.532 58.000 -0.232 0.000 1.162 177 F CB 0.647 39.489 39.000 -0.263 0.000 1.118 177 F HN 0.420 nan 8.300 nan 0.000 0.510 178 D N 4.645 124.722 120.400 -0.538 0.000 2.479 178 D HA 0.199 4.838 4.640 -0.000 0.000 0.246 178 D C -1.582 174.420 176.300 -0.496 0.000 1.336 178 D CA -0.083 53.702 54.000 -0.359 0.000 0.967 178 D CB 1.644 42.321 40.800 -0.206 0.000 1.275 178 D HN 0.419 nan 8.370 nan 0.000 0.577 179 S N 3.184 118.640 115.700 -0.407 0.000 2.532 179 S HA 0.529 4.998 4.470 -0.000 0.000 0.299 179 S C -0.930 173.574 174.600 -0.161 0.000 1.105 179 S CA -0.781 57.221 58.200 -0.332 0.000 1.018 179 S CB 1.061 64.064 63.200 -0.329 0.000 1.021 179 S HN 0.366 nan 8.310 nan 0.000 0.483 180 K N 4.665 124.974 120.400 -0.151 0.000 2.274 180 K HA 0.521 4.841 4.320 -0.000 0.000 0.262 180 K C -0.947 175.635 176.600 -0.029 0.000 0.961 180 K CA -0.490 55.713 56.287 -0.140 0.000 0.833 180 K CB 0.830 33.217 32.500 -0.189 0.000 1.102 180 K HN 0.658 nan 8.250 nan 0.000 0.436 181 M N 3.840 123.459 119.600 0.033 0.000 2.047 181 M HA 0.205 4.685 4.480 -0.000 0.000 0.342 181 M C -0.792 175.705 176.300 0.329 0.000 1.058 181 M CA -0.594 54.822 55.300 0.192 0.000 0.991 181 M CB 1.547 34.328 32.600 0.301 0.000 1.474 181 M HN 0.461 nan 8.290 nan 0.000 0.419 182 T N 2.914 117.627 114.554 0.265 0.000 2.799 182 T HA 0.395 4.744 4.350 -0.000 0.000 0.286 182 T C -0.610 174.272 174.700 0.303 0.000 0.973 182 T CA -0.381 61.897 62.100 0.296 0.000 1.035 182 T CB 0.869 69.846 68.868 0.183 0.000 0.932 182 T HN 0.384 nan 8.240 nan 0.000 0.469 183 F N 3.481 123.562 119.950 0.218 0.000 2.456 183 F HA 0.303 4.830 4.527 -0.000 0.000 0.358 183 F C 1.017 176.821 175.800 0.007 0.000 1.095 183 F CA -0.894 57.117 58.000 0.017 0.000 1.216 183 F CB 0.597 39.605 39.000 0.013 0.000 1.125 183 F HN 0.423 nan 8.300 nan 0.000 0.549 184 N N 3.593 121.825 118.700 -0.780 0.000 2.392 184 N HA 0.086 4.825 4.740 -0.000 0.000 0.177 184 N C 0.894 175.876 175.510 -0.880 0.000 1.066 184 N CA 0.571 53.245 53.050 -0.626 0.000 0.895 184 N CB -0.077 38.195 38.487 -0.357 0.000 0.988 184 N HN 0.740 nan 8.380 nan 0.000 0.457 185 G N 0.329 107.999 108.800 -1.883 0.000 2.699 185 G HA2 0.143 4.103 3.960 -0.000 0.000 0.246 185 G HA3 0.143 4.103 3.960 -0.000 0.000 0.246 185 G C 0.543 175.214 174.900 -0.382 0.000 1.219 185 G CA -0.056 44.424 45.100 -1.034 0.000 0.866 185 G HN 0.242 nan 8.290 nan 0.000 0.572 186 S N -0.762 114.913 115.700 -0.042 0.000 2.588 186 S HA 0.358 4.828 4.470 -0.000 0.000 0.245 186 S C 0.693 175.378 174.600 0.142 0.000 1.021 186 S CA -0.673 57.557 58.200 0.049 0.000 1.006 186 S CB 0.207 63.412 63.200 0.008 0.000 0.830 186 S HN 0.551 nan 8.310 nan 0.000 0.468 187 R N 0.718 121.390 120.500 0.287 0.000 2.730 187 R HA 0.828 5.167 4.340 -0.000 0.000 0.228 187 R C -0.359 176.055 176.300 0.191 0.000 1.312 187 R CA -0.456 55.771 56.100 0.210 0.000 1.093 187 R CB 0.500 30.913 30.300 0.188 0.000 1.583 187 R HN 0.261 nan 8.270 nan 0.000 0.535 188 A N 1.083 123.952 122.820 0.081 0.000 2.256 188 A HA 0.419 4.739 4.320 -0.000 0.000 0.317 188 A C -0.525 177.030 177.584 -0.048 0.000 1.318 188 A CA -0.479 51.582 52.037 0.040 0.000 0.894 188 A CB 0.079 19.099 19.000 0.035 0.000 1.165 188 A HN 0.610 nan 8.150 nan 0.000 0.525 189 I N 1.149 121.644 120.570 -0.125 0.000 2.783 189 I HA 0.292 4.462 4.170 -0.000 0.000 0.312 189 I C 0.441 176.521 176.117 -0.062 0.000 0.988 189 I CA -0.578 60.589 61.300 -0.222 0.000 1.182 189 I CB 1.435 39.110 38.000 -0.542 0.000 1.368 189 I HN 0.778 nan 8.210 nan 0.000 0.511 190 E N 6.403 126.580 120.200 -0.040 0.000 2.089 190 E HA 0.203 4.553 4.350 -0.000 0.000 0.284 190 E C -1.052 175.587 176.600 0.065 0.000 1.023 190 E CA -0.751 55.655 56.400 0.010 0.000 0.819 190 E CB 0.662 30.361 29.700 -0.003 0.000 1.076 190 E HN 0.294 nan 8.360 nan 0.000 0.396 191 I N 7.146 127.742 120.570 0.044 0.000 2.416 191 I HA 0.204 4.373 4.170 -0.000 0.000 0.288 191 I C -1.705 174.411 176.117 -0.001 0.000 1.051 191 I CA -2.742 58.562 61.300 0.008 0.000 1.375 191 I CB 0.061 38.035 38.000 -0.043 0.000 1.407 191 I HN 0.509 nan 8.210 nan 0.000 0.516 192 P HA 0.282 nan 4.420 nan 0.000 0.279 192 P C 0.027 177.340 177.300 0.022 0.000 1.252 192 P CA -0.296 62.805 63.100 0.001 0.000 0.811 192 P CB 0.981 32.676 31.700 -0.008 0.000 1.035 193 G N 1.314 110.122 108.800 0.014 0.000 2.599 193 G HA2 0.362 4.322 3.960 -0.000 0.000 0.264 193 G HA3 0.362 4.322 3.960 -0.000 0.000 0.264 193 G C -2.501 172.424 174.900 0.042 0.000 1.200 193 G CA -1.343 43.768 45.100 0.018 0.000 0.896 193 G HN 0.340 nan 8.290 nan 0.000 0.536 194 P HA 0.056 nan 4.420 nan 0.000 0.260 194 P C -0.255 176.829 177.300 -0.360 0.000 1.172 194 P CA 0.825 63.750 63.100 -0.292 0.000 0.760 194 P CB 0.240 31.818 31.700 -0.204 0.000 0.773 195 H N 1.352 119.965 119.070 -0.761 0.000 3.161 195 H HA 0.556 5.111 4.556 -0.000 0.000 0.285 195 H C -1.294 173.281 175.328 -1.255 0.000 1.588 195 H CA -0.782 54.786 56.048 -0.800 0.000 1.218 195 H CB 0.504 30.014 29.762 -0.420 0.000 1.841 195 H HN 0.156 nan 8.280 nan 0.000 0.623 196 F N -0.382 119.212 119.950 -0.594 0.000 2.603 196 F HA 0.511 5.038 4.527 -0.000 0.000 0.317 196 F C -0.357 175.139 175.800 -0.506 0.000 1.066 196 F CA -1.105 56.481 58.000 -0.689 0.000 0.941 196 F CB 2.664 41.158 39.000 -0.844 0.000 1.291 196 F HN 0.410 nan 8.300 nan 0.000 0.472 197 V N 1.637 121.424 119.914 -0.211 0.000 2.488 197 V HA 0.487 4.607 4.120 -0.000 0.000 0.293 197 V C -0.692 175.265 176.094 -0.229 0.000 1.027 197 V CA -0.213 61.952 62.300 -0.224 0.000 0.862 197 V CB 1.314 33.029 31.823 -0.180 0.000 1.008 197 V HN 0.796 nan 8.190 nan 0.000 0.428 198 T N 8.485 122.810 114.554 -0.381 0.000 2.901 198 T HA 0.521 4.870 4.350 -0.000 0.000 0.301 198 T C -0.038 174.442 174.700 -0.366 0.000 1.012 198 T CA 0.358 62.181 62.100 -0.460 0.000 1.135 198 T CB 0.343 68.663 68.868 -0.913 0.000 0.936 198 T HN 0.599 nan 8.240 nan 0.000 0.539 199 I N 4.192 124.637 120.570 -0.209 0.000 2.517 199 I HA 0.326 4.496 4.170 -0.000 0.000 0.280 199 I C -0.921 175.150 176.117 -0.076 0.000 1.061 199 I CA -0.748 60.479 61.300 -0.121 0.000 1.091 199 I CB 1.219 39.145 38.000 -0.123 0.000 1.205 199 I HN 0.446 nan 8.210 nan 0.000 0.459 200 I N 5.229 125.782 120.570 -0.028 0.000 2.392 200 I HA 0.538 4.707 4.170 -0.000 0.000 0.295 200 I C 0.540 176.644 176.117 -0.021 0.000 0.985 200 I CA -0.126 61.167 61.300 -0.011 0.000 1.221 200 I CB 1.937 39.952 38.000 0.025 0.000 1.366 200 I HN 0.554 nan 8.210 nan 0.000 0.467 201 T N 2.210 116.754 114.554 -0.015 0.000 2.900 201 T HA 0.707 5.056 4.350 -0.000 0.000 0.303 201 T C -0.926 173.776 174.700 0.004 0.000 1.142 201 T CA -0.970 61.119 62.100 -0.018 0.000 1.007 201 T CB 1.939 70.813 68.868 0.009 0.000 1.156 201 T HN 0.657 nan 8.240 nan 0.000 0.490 202 K N 1.489 121.883 120.400 -0.011 0.000 2.535 202 K HA 0.402 4.722 4.320 -0.000 0.000 0.250 202 K C -1.039 175.553 176.600 -0.012 0.000 0.948 202 K CA -0.504 55.784 56.287 0.001 0.000 0.796 202 K CB 2.189 34.684 32.500 -0.009 0.000 1.216 202 K HN 0.773 nan 8.250 nan 0.000 0.432 203 Q N 2.928 122.729 119.800 0.001 0.000 2.215 203 Q HA 0.571 4.911 4.340 -0.000 0.000 0.256 203 Q C -0.784 175.186 176.000 -0.050 0.000 0.972 203 Q CA -0.850 54.931 55.803 -0.036 0.000 0.889 203 Q CB 1.945 30.671 28.738 -0.020 0.000 1.281 203 Q HN 0.414 nan 8.270 nan 0.000 0.456 204 M N 1.911 121.456 119.600 -0.092 0.000 2.296 204 M HA 0.258 4.738 4.480 -0.000 0.000 0.268 204 M C -1.275 174.964 176.300 -0.102 0.000 1.048 204 M CA -0.606 54.652 55.300 -0.070 0.000 0.966 204 M CB 2.042 34.622 32.600 -0.033 0.000 1.912 204 M HN 0.550 nan 8.290 nan 0.000 0.484 205 R N 1.780 122.225 120.500 -0.093 0.000 2.401 205 R HA 0.153 4.493 4.340 -0.000 0.000 0.299 205 R C -0.326 175.966 176.300 -0.013 0.000 1.064 205 R CA 0.297 56.342 56.100 -0.092 0.000 1.000 205 R CB 0.350 30.606 30.300 -0.073 0.000 0.973 205 R HN 0.498 nan 8.270 nan 0.000 0.438 206 D N 3.172 123.611 120.400 0.066 0.000 2.435 206 D HA -0.002 4.638 4.640 -0.000 0.000 0.230 206 D C 0.725 177.027 176.300 0.004 0.000 1.215 206 D CA 0.147 54.191 54.000 0.074 0.000 0.947 206 D CB 0.898 41.802 40.800 0.174 0.000 1.048 206 D HN 0.712 nan 8.370 nan 0.000 0.512 207 T N -0.078 114.468 114.554 -0.014 0.000 2.857 207 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 207 T C 2.015 176.694 174.700 -0.034 0.000 1.048 207 T CA 1.277 63.366 62.100 -0.018 0.000 1.139 207 T CB -0.444 68.415 68.868 -0.014 0.000 0.874 207 T HN 0.284 nan 8.240 nan 0.000 0.455 208 S N 1.509 117.179 115.700 -0.050 0.000 2.392 208 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 208 S C 0.878 175.429 174.600 -0.080 0.000 1.041 208 S CA 1.240 59.402 58.200 -0.064 0.000 1.026 208 S CB -1.069 62.084 63.200 -0.078 0.000 0.845 208 S HN 0.669 nan 8.310 nan 0.000 0.465 209 D N 0.962 121.292 120.400 -0.115 0.000 2.308 209 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 209 D C 0.729 177.002 176.300 -0.045 0.000 1.127 209 D CA -0.281 53.645 54.000 -0.124 0.000 0.876 209 D CB 1.103 41.745 40.800 -0.262 0.000 1.176 209 D HN -0.026 nan 8.370 nan 0.000 0.446 210 K N 2.747 123.131 120.400 -0.026 0.000 2.296 210 K HA 0.034 4.354 4.320 -0.000 0.000 0.200 210 K C 0.764 177.380 176.600 0.028 0.000 1.048 210 K CA 0.257 56.545 56.287 0.001 0.000 0.966 210 K CB 0.146 32.646 32.500 0.001 0.000 0.754 210 K HN 0.403 nan 8.250 nan 0.000 0.466 211 R N 1.198 121.723 120.500 0.042 0.000 2.649 211 R HA 0.019 4.359 4.340 -0.000 0.000 0.270 211 R C 0.048 176.419 176.300 0.118 0.000 1.105 211 R CA -0.234 55.916 56.100 0.084 0.000 1.193 211 R CB 0.301 30.663 30.300 0.103 0.000 1.120 211 R HN -0.103 nan 8.270 nan 0.000 0.561 212 D N 1.231 121.721 120.400 0.149 0.000 2.398 212 D HA -0.067 4.573 4.640 -0.000 0.000 0.250 212 D C -1.020 175.397 176.300 0.194 0.000 1.287 212 D CA 0.607 54.722 54.000 0.192 0.000 0.992 212 D CB -0.142 40.818 40.800 0.266 0.000 1.071 212 D HN 0.340 nan 8.370 nan 0.000 0.514 213 H N 3.635 122.684 119.070 -0.036 0.000 2.800 213 H HA 0.390 4.946 4.556 -0.000 0.000 0.322 213 H C -1.492 173.663 175.328 -0.290 0.000 0.979 213 H CA -0.687 55.289 56.048 -0.121 0.000 1.277 213 H CB 1.222 30.952 29.762 -0.054 0.000 1.484 213 H HN 0.123 nan 8.280 nan 0.000 0.512 214 V N 6.047 125.492 119.914 -0.782 0.000 2.513 214 V HA 0.409 4.528 4.120 -0.000 0.000 0.299 214 V C -0.534 175.217 176.094 -0.571 0.000 1.035 214 V CA -0.446 61.412 62.300 -0.737 0.000 0.889 214 V CB 1.199 32.263 31.823 -1.266 0.000 0.988 214 V HN 0.860 nan 8.190 nan 0.000 0.440 215 C N 5.679 124.818 119.300 -0.269 0.000 2.358 215 C HA 0.700 5.159 4.460 -0.000 0.000 0.342 215 C C -0.133 174.762 174.990 -0.157 0.000 1.234 215 C CA -0.324 58.608 59.018 -0.144 0.000 1.969 215 C CB 0.920 28.702 27.740 0.070 0.000 2.346 215 C HN 0.962 nan 8.230 nan 0.000 0.525 216 Q N 2.294 121.996 119.800 -0.163 0.000 2.305 216 Q HA 0.589 4.929 4.340 -0.000 0.000 0.271 216 Q C -0.860 175.048 176.000 -0.154 0.000 1.046 216 Q CA -0.490 55.240 55.803 -0.122 0.000 0.798 216 Q CB 1.414 30.107 28.738 -0.076 0.000 1.286 216 Q HN 0.911 nan 8.270 nan 0.000 0.435 217 R N 1.677 122.089 120.500 -0.148 0.000 2.740 217 R HA 0.646 4.986 4.340 -0.000 0.000 0.282 217 R C -1.327 174.825 176.300 -0.247 0.000 0.969 217 R CA -0.662 55.307 56.100 -0.219 0.000 0.918 217 R CB 1.924 32.146 30.300 -0.131 0.000 1.175 217 R HN 0.706 nan 8.270 nan 0.000 0.464 218 E N 1.553 121.493 120.200 -0.433 0.000 2.383 218 E HA 0.413 4.763 4.350 -0.000 0.000 0.275 218 E C -1.718 174.744 176.600 -0.230 0.000 0.918 218 E CA -1.201 55.022 56.400 -0.295 0.000 0.764 218 E CB 2.569 32.112 29.700 -0.260 0.000 1.252 218 E HN 0.398 nan 8.360 nan 0.000 0.449 219 V N 1.149 121.049 119.914 -0.024 0.000 2.417 219 V HA 0.871 4.991 4.120 -0.000 0.000 0.291 219 V C -1.176 175.031 176.094 0.189 0.000 1.024 219 V CA 0.022 62.399 62.300 0.128 0.000 0.861 219 V CB 0.808 32.719 31.823 0.146 0.000 0.985 219 V HN 0.910 nan 8.190 nan 0.000 0.436 220 A N 6.923 129.908 122.820 0.274 0.000 2.353 220 A HA 0.892 5.211 4.320 -0.000 0.000 0.299 220 A C -1.246 176.485 177.584 0.245 0.000 1.089 220 A CA -0.541 51.597 52.037 0.169 0.000 0.736 220 A CB 1.132 20.225 19.000 0.156 0.000 1.195 220 A HN 1.608 nan 8.150 nan 0.000 0.447 221 Y N -0.146 120.176 120.300 0.036 0.000 2.524 221 Y HA 0.847 5.397 4.550 -0.000 0.000 0.347 221 Y C 0.027 175.875 175.900 -0.086 0.000 1.005 221 Y CA -1.045 57.048 58.100 -0.012 0.000 1.025 221 Y CB 1.337 39.796 38.460 -0.002 0.000 1.275 221 Y HN 0.824 nan 8.280 nan 0.000 0.460 222 A N 3.131 125.824 122.820 -0.213 0.000 2.269 222 A HA 0.856 5.176 4.320 -0.000 0.000 0.319 222 A C -0.770 176.764 177.584 -0.083 0.000 1.110 222 A CA -0.254 51.541 52.037 -0.402 0.000 0.847 222 A CB 0.689 18.929 19.000 -1.265 0.000 1.161 222 A HN 1.139 nan 8.150 nan 0.000 0.497 223 H N -1.436 117.550 119.070 -0.139 0.000 2.932 223 H HA 0.743 5.299 4.556 -0.000 0.000 0.307 223 H C -1.041 174.322 175.328 0.058 0.000 1.391 223 H CA -0.087 55.940 56.048 -0.034 0.000 1.130 223 H CB 0.773 30.542 29.762 0.011 0.000 1.836 223 H HN 1.067 nan 8.280 nan 0.000 0.522 224 S N -0.017 115.718 115.700 0.058 0.000 2.732 224 S HA 0.720 5.189 4.470 -0.000 0.000 0.293 224 S C -1.278 173.427 174.600 0.176 0.000 1.159 224 S CA -0.609 57.629 58.200 0.063 0.000 0.847 224 S CB 1.932 65.142 63.200 0.017 0.000 1.169 224 S HN 0.540 nan 8.310 nan 0.000 0.501 225 V N 2.427 122.441 119.914 0.166 0.000 2.525 225 V HA 0.571 4.691 4.120 -0.000 0.000 0.299 225 V C -2.229 173.920 176.094 0.092 0.000 1.034 225 V CA -1.304 61.078 62.300 0.136 0.000 0.863 225 V CB 1.258 33.169 31.823 0.146 0.000 0.999 225 V HN 0.994 nan 8.190 nan 0.000 0.423 226 P HA 0.370 nan 4.420 nan 0.000 0.272 226 P C -0.317 177.011 177.300 0.047 0.000 1.223 226 P CA -0.558 62.570 63.100 0.047 0.000 0.784 226 P CB 0.973 32.694 31.700 0.036 0.000 0.923 227 R N 1.470 121.994 120.500 0.040 0.000 2.517 227 R HA 0.608 4.948 4.340 -0.000 0.000 0.250 227 R C 0.299 176.617 176.300 0.031 0.000 1.213 227 R CA -0.876 55.248 56.100 0.039 0.000 1.146 227 R CB 0.182 30.504 30.300 0.036 0.000 1.279 227 R HN 0.320 nan 8.270 nan 0.000 0.597 228 I N 0.000 120.587 120.570 0.028 0.000 2.984 228 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 228 I CA 0.000 61.313 61.300 0.022 0.000 1.566 228 I CB 0.000 38.013 38.000 0.021 0.000 1.214 228 I HN 0.000 nan 8.210 nan 0.000 0.494