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 2q0s_1_G DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDX LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIML GTNDTKAYFR DATA SEQUENCE RTPLDIALGM SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPMPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFMKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.499 177.584 -0.142 0.000 1.274 2 A CA 0.000 51.949 52.037 -0.146 0.000 0.836 2 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 3 K N 1.210 121.476 120.400 -0.225 0.000 2.249 3 K HA 0.436 4.756 4.320 0.000 0.000 0.280 3 K C -0.334 176.279 176.600 0.022 0.000 1.033 3 K CA -0.142 56.080 56.287 -0.108 0.000 0.946 3 K CB 0.930 33.348 32.500 -0.137 0.000 1.005 3 K HN 0.600 nan 8.250 nan 0.000 0.469 4 R N 2.900 123.414 120.500 0.023 0.000 2.338 4 R HA 0.414 4.754 4.340 0.000 0.000 0.317 4 R C -0.486 175.847 176.300 0.054 0.000 0.968 4 R CA -0.590 55.528 56.100 0.030 0.000 0.849 4 R CB 0.819 31.109 30.300 -0.016 0.000 1.128 4 R HN 0.445 nan 8.270 nan 0.000 0.448 5 I N 4.083 124.693 120.570 0.066 0.000 2.411 5 I HA 0.248 4.418 4.170 0.000 0.000 0.284 5 I C -0.637 175.507 176.117 0.045 0.000 1.012 5 I CA -0.511 60.831 61.300 0.070 0.000 1.119 5 I CB 1.771 39.826 38.000 0.091 0.000 1.261 5 I HN 0.373 nan 8.210 nan 0.000 0.448 6 L N 6.485 127.738 121.223 0.050 0.000 2.265 6 L HA 0.462 4.802 4.340 0.000 0.000 0.288 6 L C -0.713 176.235 176.870 0.130 0.000 1.058 6 L CA -0.141 54.731 54.840 0.053 0.000 0.809 6 L CB 0.531 42.622 42.059 0.053 0.000 1.179 6 L HN 0.699 nan 8.230 nan 0.000 0.429 7 C N 5.596 124.974 119.300 0.129 0.000 2.203 7 C HA 0.307 4.767 4.460 0.000 0.000 0.325 7 C C -0.104 175.038 174.990 0.253 0.000 1.156 7 C CA -0.783 58.354 59.018 0.198 0.000 1.597 7 C CB -1.046 26.740 27.740 0.077 0.000 2.148 7 C HN 0.565 nan 8.230 nan 0.000 0.472 8 F N 3.162 123.199 119.950 0.145 0.000 2.405 8 F HA 0.718 5.245 4.527 0.000 0.000 0.355 8 F C 0.619 176.517 175.800 0.164 0.000 1.121 8 F CA 0.457 58.543 58.000 0.143 0.000 1.112 8 F CB 0.565 39.648 39.000 0.138 0.000 1.126 8 F HN 0.689 nan 8.300 nan 0.000 0.481 9 G N 4.154 112.778 108.800 -0.293 0.000 2.578 9 G HA2 0.396 4.356 3.960 0.000 0.000 0.302 9 G HA3 0.396 4.356 3.960 0.000 0.000 0.302 9 G C -1.919 172.862 174.900 -0.198 0.000 1.243 9 G CA -0.580 44.443 45.100 -0.128 0.000 0.843 9 G HN 0.584 nan 8.290 nan 0.000 0.486 13 T N -0.736 113.991 114.554 0.288 0.000 2.939 13 T HA -0.103 4.247 4.350 0.000 0.000 0.254 13 T C 1.171 175.863 174.700 -0.014 0.000 1.041 13 T CA 1.344 63.528 62.100 0.139 0.000 1.142 13 T CB -0.106 68.861 68.868 0.164 0.000 0.874 13 T HN 0.415 nan 8.240 nan 0.000 0.452 14 W N 2.096 123.372 121.300 -0.040 0.000 2.338 14 W HA 0.031 4.691 4.660 0.000 0.000 0.304 14 W C 1.279 177.813 176.519 0.025 0.000 1.212 14 W CA 1.636 58.969 57.345 -0.020 0.000 1.264 14 W CB -0.292 29.191 29.460 0.038 0.000 1.142 14 W HN 0.381 nan 8.180 nan 0.000 0.512 15 G N -1.028 107.894 108.800 0.203 0.000 2.427 15 G HA2 -0.243 3.717 3.960 0.000 0.000 0.193 15 G HA3 -0.243 3.717 3.960 0.000 0.000 0.193 15 G C -0.451 174.615 174.900 0.277 0.000 1.086 15 G CA -0.443 44.776 45.100 0.199 0.000 0.818 15 G HN 0.294 nan 8.290 nan 0.000 0.490 16 W N 1.732 123.195 121.300 0.271 0.000 2.381 16 W HA 0.460 5.120 4.660 -0.000 0.000 0.321 16 W C -0.072 176.367 176.519 -0.135 0.000 1.407 16 W CA -0.274 57.145 57.345 0.122 0.000 1.274 16 W CB 0.933 30.309 29.460 -0.140 0.000 1.310 16 W HN 0.215 nan 8.180 nan 0.000 0.551 17 V N 10.381 130.066 119.914 -0.381 0.000 2.439 17 V HA 0.044 4.164 4.120 0.000 0.000 0.271 17 V C -1.578 174.493 176.094 -0.039 0.000 1.040 17 V CA -1.420 60.541 62.300 -0.565 0.000 1.002 17 V CB 0.583 31.939 31.823 -0.779 0.000 1.000 17 V HN 0.377 nan 8.190 nan 0.000 0.477 18 P HA 0.205 nan 4.420 nan 0.000 0.268 18 P C -0.674 176.774 177.300 0.246 0.000 1.204 18 P CA 0.173 63.511 63.100 0.397 0.000 0.768 18 P CB 0.773 32.706 31.700 0.388 0.000 0.842 19 V N -0.094 120.005 119.914 0.309 0.000 2.789 19 V HA 0.385 4.505 4.120 0.000 0.000 0.311 19 V C 1.069 177.321 176.094 0.263 0.000 1.073 19 V CA -0.689 61.736 62.300 0.209 0.000 0.921 19 V CB 2.046 33.941 31.823 0.120 0.000 1.009 19 V HN 0.389 nan 8.190 nan 0.000 0.426 20 E N 1.510 121.831 120.200 0.201 0.000 2.153 20 E HA -0.160 4.190 4.350 0.000 0.000 0.194 20 E C 0.782 177.542 176.600 0.267 0.000 0.988 20 E CA 1.730 58.260 56.400 0.215 0.000 0.811 20 E CB 0.104 29.893 29.700 0.148 0.000 0.746 20 E HN 1.043 nan 8.360 nan 0.000 0.466 21 D N -1.127 119.411 120.400 0.228 0.000 2.336 21 D HA 0.092 4.733 4.640 0.000 0.000 0.228 21 D C 1.167 177.586 176.300 0.198 0.000 1.120 21 D CA 0.607 54.769 54.000 0.269 0.000 0.839 21 D CB 0.408 41.304 40.800 0.160 0.000 0.932 21 D HN 0.186 nan 8.370 nan 0.000 0.509 22 G N -0.092 108.827 108.800 0.199 0.000 4.365 22 G HA2 -0.038 3.922 3.960 0.000 0.000 0.214 22 G HA3 -0.038 3.922 3.960 0.000 0.000 0.214 22 G C 0.368 175.383 174.900 0.192 0.000 1.450 22 G CA 0.355 45.435 45.100 -0.033 0.000 0.937 22 G HN 1.247 nan 8.290 nan 0.000 0.625 23 A N 0.380 123.232 122.820 0.053 0.000 2.608 23 A HA 0.815 5.135 4.320 0.000 0.000 0.292 23 A C -2.766 174.811 177.584 -0.012 0.000 1.066 23 A CA 0.124 52.215 52.037 0.090 0.000 0.676 23 A CB 1.117 20.219 19.000 0.169 0.000 1.277 23 A HN 0.842 nan 8.150 nan 0.000 0.413 24 P HA 0.693 nan 4.420 nan 0.000 0.278 24 P C -0.305 176.866 177.300 -0.215 0.000 1.266 24 P CA -0.027 62.995 63.100 -0.130 0.000 0.807 24 P CB 1.772 33.405 31.700 -0.112 0.000 1.094 25 T N -1.730 112.584 114.554 -0.400 0.000 2.618 25 T HA 0.414 4.765 4.350 0.000 0.000 0.286 25 T C -1.138 173.349 174.700 -0.354 0.000 1.027 25 T CA -0.491 61.339 62.100 -0.451 0.000 1.063 25 T CB 1.381 69.775 68.868 -0.790 0.000 1.440 25 T HN 0.497 nan 8.240 nan 0.000 0.505 26 E N -0.003 120.003 120.200 -0.323 0.000 2.440 26 E HA 0.507 4.857 4.350 0.000 0.000 0.263 26 E C -0.991 175.444 176.600 -0.274 0.000 0.938 26 E CA -1.015 55.276 56.400 -0.182 0.000 0.831 26 E CB 1.804 31.399 29.700 -0.176 0.000 1.456 26 E HN 0.368 nan 8.360 nan 0.000 0.427 27 R N 0.627 120.895 120.500 -0.387 0.000 2.404 27 R HA 0.275 4.615 4.340 0.000 0.000 0.291 27 R C -0.766 175.269 176.300 -0.441 0.000 1.025 27 R CA -0.462 55.172 56.100 -0.775 0.000 0.991 27 R CB 0.427 30.096 30.300 -1.053 0.000 1.053 27 R HN 0.295 nan 8.270 nan 0.000 0.479 28 F N 1.873 121.626 119.950 -0.328 0.000 2.595 28 F HA 0.069 4.596 4.527 -0.000 0.000 0.359 28 F C 1.159 176.835 175.800 -0.206 0.000 1.147 28 F CA 0.587 58.477 58.000 -0.184 0.000 1.341 28 F CB 0.390 39.327 39.000 -0.104 0.000 1.104 28 F HN 0.581 nan 8.300 nan 0.000 0.603 29 A N 5.304 128.185 122.820 0.101 0.000 2.507 29 A HA 0.173 4.493 4.320 0.000 0.000 0.235 29 A C -1.347 176.222 177.584 -0.026 0.000 1.070 29 A CA -0.953 51.087 52.037 0.005 0.000 0.768 29 A CB -0.425 18.589 19.000 0.024 0.000 1.011 29 A HN 0.596 nan 8.150 nan 0.000 0.502 30 P HA -0.155 nan 4.420 nan 0.000 0.220 30 P C 0.397 177.662 177.300 -0.059 0.000 1.148 30 P CA 1.596 64.652 63.100 -0.074 0.000 0.803 30 P CB -0.060 31.601 31.700 -0.066 0.000 0.782 31 D N -1.036 119.343 120.400 -0.036 0.000 2.339 31 D HA -0.006 4.634 4.640 0.000 0.000 0.217 31 D C 1.446 177.727 176.300 -0.032 0.000 1.050 31 D CA 0.150 54.132 54.000 -0.029 0.000 0.856 31 D CB -0.528 40.261 40.800 -0.018 0.000 0.922 31 D HN 0.077 nan 8.370 nan 0.000 0.518 32 V N 0.298 120.188 119.914 -0.039 0.000 2.806 32 V HA 0.061 4.181 4.120 0.000 0.000 0.239 32 V C 1.244 177.246 176.094 -0.153 0.000 1.113 32 V CA 0.046 62.301 62.300 -0.076 0.000 1.137 32 V CB -0.149 31.658 31.823 -0.026 0.000 0.865 32 V HN 0.212 nan 8.190 nan 0.000 0.482 33 R N 2.017 122.443 120.500 -0.122 0.000 2.698 33 R HA -0.083 4.257 4.340 0.000 0.000 0.266 33 R C 1.387 177.636 176.300 -0.085 0.000 1.026 33 R CA 0.324 56.341 56.100 -0.138 0.000 1.102 33 R CB 0.187 30.406 30.300 -0.136 0.000 0.978 33 R HN 0.680 nan 8.270 nan 0.000 0.436 34 W N 2.667 123.952 121.300 -0.026 0.000 2.374 34 W HA -0.192 4.468 4.660 0.000 0.000 0.288 34 W C 1.030 177.542 176.519 -0.011 0.000 1.218 34 W CA 1.219 58.555 57.345 -0.014 0.000 1.245 34 W CB -1.148 28.337 29.460 0.041 0.000 1.126 34 W HN 0.722 nan 8.180 nan 0.000 0.545 35 T N -0.885 113.340 114.554 -0.549 0.000 2.833 35 T HA -0.037 4.313 4.350 0.000 0.000 0.269 35 T C 2.140 176.746 174.700 -0.156 0.000 1.054 35 T CA 1.737 63.557 62.100 -0.467 0.000 1.135 35 T CB -1.156 67.323 68.868 -0.650 0.000 0.869 35 T HN 0.218 nan 8.240 nan 0.000 0.466 36 G N 0.890 109.609 108.800 -0.135 0.000 2.403 36 G HA2 -0.040 3.920 3.960 0.000 0.000 0.216 36 G HA3 -0.040 3.920 3.960 0.000 0.000 0.216 36 G C 1.631 176.516 174.900 -0.024 0.000 1.154 36 G CA 0.671 45.728 45.100 -0.071 0.000 0.784 36 G HN 0.467 nan 8.290 nan 0.000 0.538 37 V N 0.912 120.828 119.914 0.004 0.000 2.295 37 V HA -0.153 3.967 4.120 0.000 0.000 0.246 37 V C 2.684 178.795 176.094 0.028 0.000 1.049 37 V CA 1.642 63.956 62.300 0.022 0.000 1.024 37 V CB -0.540 31.309 31.823 0.044 0.000 0.648 37 V HN 0.352 nan 8.190 nan 0.000 0.447 38 L N 1.050 122.320 121.223 0.077 0.000 1.990 38 L HA -0.196 4.144 4.340 0.000 0.000 0.213 38 L C 2.467 179.331 176.870 -0.010 0.000 1.072 38 L CA 2.608 57.478 54.840 0.051 0.000 0.755 38 L CB -1.055 41.098 42.059 0.157 0.000 0.889 38 L HN 0.241 nan 8.230 nan 0.000 0.432 39 A N -1.226 121.593 122.820 -0.002 0.000 1.902 39 A HA -0.267 4.053 4.320 0.000 0.000 0.217 39 A C 2.303 179.889 177.584 0.004 0.000 1.181 39 A CA 1.813 53.851 52.037 0.001 0.000 0.623 39 A CB -0.787 18.212 19.000 -0.002 0.000 0.818 39 A HN 0.661 nan 8.150 nan 0.000 0.443 40 Q N -0.697 119.101 119.800 -0.003 0.000 2.079 40 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 40 Q C 2.055 178.051 176.000 -0.007 0.000 0.974 40 Q CA 1.711 57.513 55.803 -0.001 0.000 0.840 40 Q CB -0.303 28.432 28.738 -0.006 0.000 0.898 40 Q HN 0.687 nan 8.270 nan 0.000 0.430 41 Q N 0.091 119.876 119.800 -0.025 0.000 2.119 41 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 41 Q C 2.326 178.288 176.000 -0.064 0.000 0.972 41 Q CA 0.792 56.569 55.803 -0.043 0.000 0.847 41 Q CB -0.059 28.644 28.738 -0.058 0.000 0.903 41 Q HN 0.410 nan 8.270 nan 0.000 0.433 42 L N -0.604 120.561 121.223 -0.097 0.000 2.109 42 L HA -0.026 4.314 4.340 0.000 0.000 0.207 42 L C 1.291 178.213 176.870 0.088 0.000 1.086 42 L CA 0.797 55.534 54.840 -0.172 0.000 0.760 42 L CB -0.551 41.269 42.059 -0.397 0.000 0.910 42 L HN 0.329 nan 8.230 nan 0.000 0.437 43 G N -0.892 107.969 108.800 0.103 0.000 2.681 43 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 43 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 43 G C 0.554 175.560 174.900 0.177 0.000 1.353 43 G CA -0.083 45.094 45.100 0.128 0.000 0.872 43 G HN 0.287 nan 8.290 nan 0.000 0.557 44 A N -1.235 121.648 122.820 0.106 0.000 2.121 44 A HA 0.168 4.489 4.320 0.000 0.000 0.218 44 A C 1.764 179.357 177.584 0.015 0.000 1.154 44 A CA 2.295 54.366 52.037 0.058 0.000 0.679 44 A CB -0.262 18.754 19.000 0.026 0.000 0.795 44 A HN 0.610 nan 8.150 nan 0.000 0.458 45 D N -1.343 119.052 120.400 -0.008 0.000 2.349 45 D HA 0.190 4.831 4.640 0.000 0.000 0.224 45 D C -0.381 175.569 176.300 -0.583 0.000 1.029 45 D CA 0.569 54.398 54.000 -0.285 0.000 0.879 45 D CB -0.017 40.545 40.800 -0.398 0.000 0.906 45 D HN 0.447 nan 8.370 nan 0.000 0.528 46 F N -0.065 119.880 119.950 -0.009 0.000 2.603 46 F HA 0.378 4.905 4.527 0.001 0.000 0.317 46 F C 0.225 176.017 175.800 -0.012 0.000 1.066 46 F CA -1.180 56.814 58.000 -0.010 0.000 0.941 46 F CB 2.151 41.146 39.000 -0.007 0.000 1.291 46 F HN -0.412 nan 8.300 nan 0.000 0.472 47 E N 1.272 121.575 120.200 0.171 0.000 2.275 47 E HA 0.645 4.995 4.350 0.000 0.000 0.270 47 E C -2.084 174.557 176.600 0.069 0.000 0.882 47 E CA -0.625 55.825 56.400 0.083 0.000 0.758 47 E CB 2.371 32.091 29.700 0.033 0.000 1.195 47 E HN 0.450 nan 8.360 nan 0.000 0.419 48 V N 5.693 125.627 119.914 0.033 0.000 2.459 48 V HA 0.454 4.574 4.120 0.000 0.000 0.295 48 V C -0.114 175.959 176.094 -0.035 0.000 1.029 48 V CA -0.601 61.703 62.300 0.006 0.000 0.874 48 V CB 1.505 33.324 31.823 -0.007 0.000 0.985 48 V HN 0.625 nan 8.190 nan 0.000 0.438 49 I N 3.902 124.436 120.570 -0.059 0.000 2.389 49 I HA 0.406 4.576 4.170 0.000 0.000 0.288 49 I C -0.008 176.056 176.117 -0.088 0.000 0.999 49 I CA -0.406 60.823 61.300 -0.117 0.000 1.129 49 I CB 1.659 39.512 38.000 -0.245 0.000 1.288 49 I HN 0.607 nan 8.210 nan 0.000 0.444 50 E N 6.644 126.798 120.200 -0.078 0.000 2.089 50 E HA 0.237 4.587 4.350 0.000 0.000 0.284 50 E C -0.641 175.975 176.600 0.027 0.000 1.023 50 E CA -0.285 56.078 56.400 -0.062 0.000 0.819 50 E CB 1.045 30.688 29.700 -0.095 0.000 1.076 50 E HN 0.395 nan 8.360 nan 0.000 0.396 51 E N 2.452 122.698 120.200 0.076 0.000 3.786 51 E HA 0.193 4.544 4.350 0.000 0.000 0.215 51 E C -0.496 176.120 176.600 0.027 0.000 1.188 51 E CA -0.315 56.181 56.400 0.160 0.000 1.248 51 E CB 1.268 31.194 29.700 0.376 0.000 1.260 51 E HN 0.560 nan 8.360 nan 0.000 0.426 52 G N 1.187 110.014 108.800 0.045 0.000 2.335 52 G HA2 0.478 4.439 3.960 0.000 0.000 0.316 52 G HA3 0.478 4.439 3.960 0.000 0.000 0.316 52 G C -0.865 174.055 174.900 0.033 0.000 1.129 52 G CA -0.457 44.661 45.100 0.030 0.000 0.899 52 G HN 0.153 nan 8.290 nan 0.000 0.448 53 L N 2.545 123.686 121.223 -0.136 0.000 2.343 53 L HA 0.554 4.894 4.340 0.000 0.000 0.278 53 L C 0.336 177.104 176.870 -0.170 0.000 0.996 53 L CA -0.470 54.245 54.840 -0.209 0.000 0.831 53 L CB 1.584 43.469 42.059 -0.291 0.000 1.232 53 L HN 0.398 nan 8.230 nan 0.000 0.413 54 S N 4.167 119.732 115.700 -0.225 0.000 2.558 54 S HA 0.415 4.885 4.470 0.000 0.000 0.288 54 S C 1.184 175.749 174.600 -0.058 0.000 1.318 54 S CA 0.430 58.574 58.200 -0.093 0.000 1.056 54 S CB 0.671 63.842 63.200 -0.049 0.000 0.853 54 S HN 1.577 nan 8.310 nan 0.000 0.505 55 A N 1.559 124.369 122.820 -0.017 0.000 3.383 55 A HA -0.227 4.094 4.320 0.000 0.000 0.264 55 A C 0.713 178.310 177.584 0.021 0.000 1.154 55 A CA 1.252 53.305 52.037 0.027 0.000 1.179 55 A CB -1.823 17.216 19.000 0.065 0.000 1.133 55 A HN 0.806 nan 8.150 nan 0.000 0.933 56 R N 1.036 121.513 120.500 -0.037 0.000 2.623 56 R HA 0.390 4.730 4.340 0.000 0.000 0.271 56 R C 0.747 177.023 176.300 -0.039 0.000 1.043 56 R CA 0.913 56.976 56.100 -0.061 0.000 1.083 56 R CB 0.309 30.513 30.300 -0.160 0.000 0.974 56 R HN 0.758 nan 8.270 nan 0.000 0.436 57 T N -0.159 114.367 114.554 -0.046 0.000 2.948 57 T HA 0.173 4.523 4.350 0.000 0.000 0.285 57 T C 1.488 176.164 174.700 -0.040 0.000 1.019 57 T CA -0.197 61.846 62.100 -0.094 0.000 1.013 57 T CB 1.559 70.275 68.868 -0.254 0.000 1.117 57 T HN 0.726 nan 8.240 nan 0.000 0.533 58 T N -0.105 114.427 114.554 -0.037 0.000 2.614 58 T HA -0.110 4.240 4.350 0.000 0.000 0.263 58 T C 1.091 175.810 174.700 0.031 0.000 1.055 58 T CA 1.567 63.684 62.100 0.027 0.000 1.162 58 T CB -0.606 68.275 68.868 0.023 0.000 0.863 58 T HN 0.893 nan 8.240 nan 0.000 0.414 59 N N 0.040 118.724 118.700 -0.027 0.000 2.453 59 N HA 0.244 4.984 4.740 0.000 0.000 0.267 59 N C -1.169 174.317 175.510 -0.040 0.000 1.482 59 N CA -0.583 52.464 53.050 -0.005 0.000 0.841 59 N CB -0.472 38.021 38.487 0.010 0.000 1.408 59 N HN 0.531 nan 8.380 nan 0.000 0.490 60 I N 0.948 121.454 120.570 -0.107 0.000 2.436 60 I HA 0.418 4.588 4.170 0.000 0.000 0.289 60 I C -1.010 175.087 176.117 -0.033 0.000 1.010 60 I CA -0.443 60.783 61.300 -0.123 0.000 1.098 60 I CB 1.460 39.281 38.000 -0.299 0.000 1.266 60 I HN -0.048 nan 8.210 nan 0.000 0.434 61 D N 5.936 126.379 120.400 0.073 0.000 2.424 61 D HA 0.055 4.695 4.640 0.000 0.000 0.244 61 D C -0.505 175.972 176.300 0.295 0.000 1.134 61 D CA 0.425 54.509 54.000 0.140 0.000 0.881 61 D CB 0.690 41.561 40.800 0.119 0.000 1.191 61 D HN 0.419 nan 8.370 nan 0.000 0.445 62 D N 2.181 122.762 120.400 0.302 0.000 2.274 62 D HA 0.124 4.764 4.640 0.000 0.000 0.239 62 D C -1.641 174.768 176.300 0.181 0.000 1.104 62 D CA -1.967 52.272 54.000 0.398 0.000 0.840 62 D CB 1.800 42.833 40.800 0.389 0.000 1.100 62 D HN 0.029 nan 8.370 nan 0.000 0.477 63 P HA -0.093 nan 4.420 nan 0.000 0.228 63 P C 1.056 178.340 177.300 -0.027 0.000 1.151 63 P CA 0.882 63.990 63.100 0.014 0.000 0.770 63 P CB 0.039 31.711 31.700 -0.046 0.000 0.786 64 T N -5.206 109.321 114.554 -0.045 0.000 3.081 64 T HA 0.097 4.447 4.350 0.000 0.000 0.250 64 T C 0.298 175.000 174.700 0.004 0.000 1.100 64 T CA 0.038 62.111 62.100 -0.045 0.000 1.038 64 T CB -0.110 68.711 68.868 -0.078 0.000 0.962 64 T HN -0.062 nan 8.240 nan 0.000 0.516 65 D N 0.893 121.316 120.400 0.038 0.000 2.614 65 D HA 0.213 4.853 4.640 0.000 0.000 0.203 65 D C -2.621 173.714 176.300 0.058 0.000 1.312 65 D CA -1.459 52.567 54.000 0.043 0.000 0.889 65 D CB 2.265 43.095 40.800 0.050 0.000 1.615 65 D HN -0.118 nan 8.370 nan 0.000 0.567 66 P HA 0.088 nan 4.420 nan 0.000 0.245 66 P C 0.772 178.107 177.300 0.059 0.000 1.212 66 P CA 0.107 63.241 63.100 0.056 0.000 0.774 66 P CB 0.404 32.132 31.700 0.047 0.000 0.999 67 R N -0.392 120.135 120.500 0.045 0.000 2.297 67 R HA 0.226 4.566 4.340 0.000 0.000 0.197 67 R C 1.751 178.057 176.300 0.011 0.000 0.943 67 R CA 0.318 56.436 56.100 0.030 0.000 1.038 67 R CB -0.193 30.107 30.300 0.000 0.000 0.957 67 R HN 0.263 nan 8.270 nan 0.000 0.484 68 L N 0.181 121.425 121.223 0.035 0.000 2.640 68 L HA 0.138 4.479 4.340 0.000 0.000 0.230 68 L C 0.491 177.377 176.870 0.028 0.000 1.123 68 L CA -0.270 54.582 54.840 0.020 0.000 0.900 68 L CB -0.077 42.022 42.059 0.067 0.000 1.146 68 L HN 0.054 nan 8.230 nan 0.000 0.484 69 N N 1.482 120.217 118.700 0.058 0.000 2.401 69 N HA 0.049 4.789 4.740 0.000 0.000 0.255 69 N C 1.103 176.684 175.510 0.118 0.000 1.110 69 N CA 0.331 53.422 53.050 0.068 0.000 0.949 69 N CB 1.801 40.335 38.487 0.078 0.000 1.110 69 N HN 0.127 nan 8.380 nan 0.000 0.490 70 G N 3.201 112.076 108.800 0.125 0.000 2.446 70 G HA2 -0.262 3.699 3.960 0.000 0.000 0.217 70 G HA3 -0.262 3.699 3.960 0.000 0.000 0.217 70 G C 1.288 176.402 174.900 0.357 0.000 1.168 70 G CA 1.006 46.280 45.100 0.290 0.000 0.771 70 G HN 0.687 nan 8.290 nan 0.000 0.551 71 A N 0.542 123.484 122.820 0.203 0.000 2.015 71 A HA 0.088 4.408 4.320 0.000 0.000 0.219 71 A C 2.636 180.297 177.584 0.128 0.000 1.163 71 A CA 2.026 54.144 52.037 0.135 0.000 0.646 71 A CB -0.388 18.660 19.000 0.081 0.000 0.806 71 A HN 0.300 nan 8.150 nan 0.000 0.448 72 S N -2.157 113.634 115.700 0.152 0.000 2.423 72 S HA -0.113 4.357 4.470 0.000 0.000 0.231 72 S C 1.692 176.406 174.600 0.189 0.000 1.014 72 S CA 1.422 59.708 58.200 0.144 0.000 0.965 72 S CB -0.366 62.916 63.200 0.137 0.000 0.785 72 S HN 0.764 nan 8.310 nan 0.000 0.495 73 Y N 0.719 121.090 120.300 0.118 0.000 2.441 73 Y HA 0.256 4.806 4.550 0.000 0.000 0.288 73 Y C 1.864 177.811 175.900 0.079 0.000 1.118 73 Y CA 0.106 58.289 58.100 0.138 0.000 1.215 73 Y CB -0.204 38.399 38.460 0.239 0.000 1.118 73 Y HN 0.130 nan 8.280 nan 0.000 0.547 74 L N 1.685 123.011 121.223 0.172 0.000 2.012 74 L HA -0.073 4.267 4.340 0.000 0.000 0.210 74 L C -1.016 175.755 176.870 -0.166 0.000 1.073 74 L CA 2.095 56.817 54.840 -0.197 0.000 0.748 74 L CB -1.608 40.175 42.059 -0.459 0.000 0.891 74 L HN 0.048 nan 8.230 nan 0.000 0.431 75 P HA -0.109 nan 4.420 nan 0.000 0.216 75 P C 1.808 179.047 177.300 -0.102 0.000 1.150 75 P CA 1.756 64.805 63.100 -0.084 0.000 0.837 75 P CB -0.028 31.644 31.700 -0.048 0.000 0.786 76 S N -1.322 114.295 115.700 -0.138 0.000 2.383 76 S HA -0.174 4.296 4.470 0.000 0.000 0.227 76 S C 2.099 176.567 174.600 -0.220 0.000 1.026 76 S CA 1.208 59.301 58.200 -0.179 0.000 0.981 76 S CB -1.445 61.620 63.200 -0.224 0.000 0.818 76 S HN 0.279 nan 8.310 nan 0.000 0.472 77 C N 1.777 120.923 119.300 -0.256 0.000 2.453 77 C HA 0.041 4.501 4.460 0.000 0.000 0.277 77 C C 2.438 177.416 174.990 -0.020 0.000 1.262 77 C CA 0.512 59.452 59.018 -0.130 0.000 1.718 77 C CB -1.556 26.201 27.740 0.029 0.000 2.031 77 C HN 0.561 nan 8.230 nan 0.000 0.480 78 L N 1.266 122.459 121.223 -0.051 0.000 2.012 78 L HA -0.117 4.223 4.340 0.000 0.000 0.210 78 L C 2.989 179.850 176.870 -0.015 0.000 1.073 78 L CA 1.861 56.693 54.840 -0.013 0.000 0.748 78 L CB -0.796 41.235 42.059 -0.047 0.000 0.891 78 L HN 0.437 nan 8.230 nan 0.000 0.431 79 A N -0.878 121.911 122.820 -0.051 0.000 2.015 79 A HA -0.154 4.166 4.320 0.000 0.000 0.219 79 A C 2.331 179.871 177.584 -0.073 0.000 1.163 79 A CA 1.976 53.989 52.037 -0.040 0.000 0.646 79 A CB -0.742 18.232 19.000 -0.044 0.000 0.806 79 A HN 0.382 nan 8.150 nan 0.000 0.448 80 T N -0.815 113.642 114.554 -0.161 0.000 2.788 80 T HA -0.107 4.243 4.350 0.000 0.000 0.268 80 T C 1.540 176.041 174.700 -0.330 0.000 1.044 80 T CA 1.559 63.479 62.100 -0.300 0.000 1.139 80 T CB -0.326 68.240 68.868 -0.504 0.000 0.867 80 T HN 0.629 nan 8.240 nan 0.000 0.454 81 H N -0.047 119.018 119.070 -0.008 0.000 2.586 81 H HA 0.358 4.914 4.556 0.000 0.000 0.273 81 H C 0.626 175.927 175.328 -0.045 0.000 0.997 81 H CA -0.214 55.827 56.048 -0.011 0.000 1.177 81 H CB -0.171 29.595 29.762 0.007 0.000 1.471 81 H HN 0.299 nan 8.280 nan 0.000 0.538 82 L N 3.835 125.078 121.223 0.033 0.000 2.543 82 L HA 0.009 4.350 4.340 0.000 0.000 0.285 82 L C -1.644 175.111 176.870 -0.190 0.000 1.236 82 L CA -1.144 53.653 54.840 -0.071 0.000 0.871 82 L CB 0.011 42.091 42.059 0.034 0.000 1.121 82 L HN -0.004 nan 8.230 nan 0.000 0.501 83 P HA 0.342 nan 4.420 nan 0.000 0.279 83 P C -1.086 176.054 177.300 -0.267 0.000 1.239 83 P CA -0.294 62.391 63.100 -0.692 0.000 0.789 83 P CB 1.382 32.390 31.700 -1.154 0.000 0.933 84 L N 2.056 123.183 121.223 -0.160 0.000 2.370 84 L HA 0.385 4.725 4.340 0.000 0.000 0.266 84 L C 0.987 177.835 176.870 -0.036 0.000 1.002 84 L CA -0.523 54.281 54.840 -0.061 0.000 0.818 84 L CB 2.418 44.470 42.059 -0.012 0.000 1.325 84 L HN 0.288 nan 8.230 nan 0.000 0.418 85 D N 1.135 121.532 120.400 -0.005 0.000 2.379 85 D HA 0.186 4.826 4.640 0.000 0.000 0.218 85 D C -0.364 175.958 176.300 0.038 0.000 1.006 85 D CA 0.736 54.747 54.000 0.018 0.000 0.893 85 D CB 1.567 42.384 40.800 0.029 0.000 1.019 85 D HN 0.086 nan 8.370 nan 0.000 0.503 86 L N 0.808 122.059 121.223 0.047 0.000 2.472 86 L HA 0.340 4.680 4.340 0.000 0.000 0.260 86 L C -1.778 175.128 176.870 0.060 0.000 0.963 86 L CA -0.728 54.145 54.840 0.055 0.000 0.829 86 L CB 2.492 44.590 42.059 0.066 0.000 1.348 86 L HN -0.345 nan 8.230 nan 0.000 0.408 87 V N 5.692 125.644 119.914 0.063 0.000 2.378 87 V HA 0.498 4.618 4.120 0.000 0.000 0.288 87 V C -0.009 176.152 176.094 0.111 0.000 1.016 87 V CA -0.424 61.927 62.300 0.084 0.000 0.840 87 V CB 1.519 33.375 31.823 0.055 0.000 0.994 87 V HN 0.583 nan 8.190 nan 0.000 0.431 88 I N 6.138 126.800 120.570 0.155 0.000 2.325 88 I HA 0.436 4.606 4.170 0.000 0.000 0.291 88 I C -0.444 175.821 176.117 0.246 0.000 1.019 88 I CA -0.137 61.272 61.300 0.181 0.000 1.302 88 I CB 1.091 39.220 38.000 0.215 0.000 1.401 88 I HN 0.443 nan 8.210 nan 0.000 0.485 89 I N 7.328 128.028 120.570 0.217 0.000 2.382 89 I HA 0.382 4.552 4.170 0.000 0.000 0.286 89 I C -0.325 175.929 176.117 0.229 0.000 1.002 89 I CA -0.330 61.127 61.300 0.262 0.000 1.135 89 I CB 1.606 39.739 38.000 0.222 0.000 1.288 89 I HN 0.569 nan 8.210 nan 0.000 0.448 90 M N 8.440 128.191 119.600 0.252 0.000 2.018 90 M HA 0.595 5.075 4.480 0.000 0.000 0.311 90 M C -1.880 174.539 176.300 0.200 0.000 0.928 90 M CA -0.208 55.231 55.300 0.231 0.000 0.911 90 M CB 0.794 33.534 32.600 0.233 0.000 1.447 90 M HN 0.548 nan 8.290 nan 0.000 0.407 91 L N 2.439 123.790 121.223 0.213 0.000 2.479 91 L HA 0.837 5.178 4.340 0.000 0.000 0.255 91 L C 0.544 177.554 176.870 0.232 0.000 1.026 91 L CA -0.396 54.542 54.840 0.163 0.000 0.842 91 L CB 2.580 44.715 42.059 0.126 0.000 1.444 91 L HN 0.820 nan 8.230 nan 0.000 0.409 92 G N -0.720 108.166 108.800 0.143 0.000 2.480 92 G HA2 -0.223 3.737 3.960 0.000 0.000 0.193 92 G HA3 -0.223 3.737 3.960 0.000 0.000 0.193 92 G C 0.769 175.698 174.900 0.048 0.000 1.004 92 G CA 0.304 45.481 45.100 0.128 0.000 0.696 92 G HN 0.527 nan 8.290 nan 0.000 0.478 93 T N 1.665 116.242 114.554 0.039 0.000 2.684 93 T HA -0.108 4.243 4.350 0.000 0.000 0.267 93 T C 2.147 176.926 174.700 0.132 0.000 1.036 93 T CA 1.578 63.697 62.100 0.031 0.000 1.148 93 T CB -0.292 68.549 68.868 -0.046 0.000 0.863 93 T HN 0.391 nan 8.240 nan 0.000 0.436 94 N N 1.234 119.991 118.700 0.095 0.000 2.244 94 N HA -0.096 4.644 4.740 0.000 0.000 0.183 94 N C 1.304 176.846 175.510 0.052 0.000 1.016 94 N CA 1.129 54.241 53.050 0.103 0.000 0.866 94 N CB -0.329 38.203 38.487 0.075 0.000 0.980 94 N HN 0.448 nan 8.380 nan 0.000 0.430 95 D N -0.437 119.928 120.400 -0.058 0.000 2.263 95 D HA -0.105 4.535 4.640 0.000 0.000 0.208 95 D C 1.789 178.088 176.300 -0.001 0.000 0.971 95 D CA 1.087 54.980 54.000 -0.179 0.000 0.867 95 D CB -0.272 40.434 40.800 -0.157 0.000 0.929 95 D HN 0.389 nan 8.370 nan 0.000 0.492 96 T N -2.206 112.376 114.554 0.047 0.000 3.148 96 T HA 0.055 4.405 4.350 0.000 0.000 0.253 96 T C 0.689 175.395 174.700 0.009 0.000 1.134 96 T CA -0.317 61.816 62.100 0.055 0.000 1.051 96 T CB -0.114 68.800 68.868 0.077 0.000 0.959 96 T HN -0.099 nan 8.240 nan 0.000 0.525 97 K N 0.919 121.230 120.400 -0.149 0.000 2.485 97 K HA 0.418 4.738 4.320 0.000 0.000 0.277 97 K C 1.557 177.888 176.600 -0.449 0.000 0.990 97 K CA 0.071 56.020 56.287 -0.564 0.000 0.994 97 K CB 0.531 32.392 32.500 -1.065 0.000 0.906 97 K HN 0.203 nan 8.250 nan 0.000 0.488 98 A N 3.276 125.878 122.820 -0.362 0.000 1.940 98 A HA -0.222 4.098 4.320 0.000 0.000 0.219 98 A C 1.868 179.350 177.584 -0.170 0.000 1.176 98 A CA 1.657 53.583 52.037 -0.185 0.000 0.631 98 A CB -0.872 18.058 19.000 -0.117 0.000 0.814 98 A HN 0.891 nan 8.150 nan 0.000 0.446 99 Y N -3.341 116.792 120.300 -0.277 0.000 2.421 99 Y HA 0.065 4.615 4.550 0.000 0.000 0.292 99 Y C 1.734 177.477 175.900 -0.263 0.000 1.136 99 Y CA 0.652 58.572 58.100 -0.300 0.000 1.255 99 Y CB -0.948 37.273 38.460 -0.399 0.000 0.991 99 Y HN 0.216 nan 8.280 nan 0.000 0.552 100 F N 0.721 120.571 119.950 -0.167 0.000 2.558 100 F HA 0.146 4.673 4.527 0.000 0.000 0.298 100 F C 0.948 176.719 175.800 -0.049 0.000 1.119 100 F CA 0.441 58.389 58.000 -0.086 0.000 1.451 100 F CB -0.102 38.796 39.000 -0.171 0.000 1.091 100 F HN -0.154 nan 8.300 nan 0.000 0.563 101 R N 0.707 121.264 120.500 0.094 0.000 3.516 101 R HA -0.201 4.139 4.340 0.000 0.000 0.271 101 R C -0.401 175.934 176.300 0.059 0.000 1.098 101 R CA 0.262 56.397 56.100 0.057 0.000 0.732 101 R CB -1.821 28.510 30.300 0.052 0.000 1.152 101 R HN 0.295 nan 8.270 nan 0.000 0.455 102 R N 0.553 121.090 120.500 0.061 0.000 2.428 102 R HA 0.246 4.586 4.340 0.000 0.000 0.294 102 R C 0.770 177.076 176.300 0.009 0.000 1.000 102 R CA -0.009 56.108 56.100 0.028 0.000 0.960 102 R CB 1.267 31.570 30.300 0.006 0.000 1.076 102 R HN 0.193 nan 8.270 nan 0.000 0.475 103 T N -0.408 114.147 114.554 0.002 0.000 2.874 103 T HA 0.212 4.562 4.350 0.000 0.000 0.281 103 T C -1.857 172.836 174.700 -0.011 0.000 0.994 103 T CA -1.822 60.273 62.100 -0.007 0.000 1.015 103 T CB 1.368 70.230 68.868 -0.009 0.000 1.028 103 T HN 0.231 nan 8.240 nan 0.000 0.523 104 P HA -0.110 nan 4.420 nan 0.000 0.217 104 P C 1.671 178.972 177.300 0.001 0.000 1.151 104 P CA 0.455 63.539 63.100 -0.027 0.000 0.849 104 P CB -0.073 31.596 31.700 -0.052 0.000 0.787 105 L N 0.101 121.321 121.223 -0.006 0.000 2.012 105 L HA -0.188 4.152 4.340 0.000 0.000 0.210 105 L C 1.612 178.486 176.870 0.008 0.000 1.073 105 L CA 2.112 56.951 54.840 -0.003 0.000 0.748 105 L CB -1.472 40.575 42.059 -0.020 0.000 0.891 105 L HN -0.117 nan 8.230 nan 0.000 0.431 106 D N -0.180 120.222 120.400 0.002 0.000 2.133 106 D HA -0.226 4.414 4.640 0.000 0.000 0.195 106 D C 2.299 178.606 176.300 0.012 0.000 0.997 106 D CA 2.119 56.119 54.000 0.001 0.000 0.840 106 D CB -0.172 40.625 40.800 -0.005 0.000 0.947 106 D HN 0.487 nan 8.370 nan 0.000 0.452 107 I N 1.007 121.597 120.570 0.034 0.000 2.286 107 I HA -0.183 3.988 4.170 0.000 0.000 0.245 107 I C 2.527 178.746 176.117 0.170 0.000 1.104 107 I CA 0.807 62.153 61.300 0.078 0.000 1.397 107 I CB -0.255 37.792 38.000 0.079 0.000 1.072 107 I HN -0.094 nan 8.210 nan 0.000 0.417 108 A N 1.105 124.051 122.820 0.210 0.000 1.940 108 A HA -0.159 4.162 4.320 0.000 0.000 0.219 108 A C 2.300 179.905 177.584 0.035 0.000 1.176 108 A CA 1.443 53.596 52.037 0.194 0.000 0.631 108 A CB -0.811 18.294 19.000 0.176 0.000 0.814 108 A HN 0.393 nan 8.150 nan 0.000 0.446 109 L N -0.890 120.345 121.223 0.020 0.000 2.093 109 L HA -0.087 4.253 4.340 0.000 0.000 0.208 109 L C 2.807 179.673 176.870 -0.006 0.000 1.085 109 L CA 0.912 55.749 54.840 -0.006 0.000 0.755 109 L CB -0.692 41.360 42.059 -0.011 0.000 0.904 109 L HN 0.484 nan 8.230 nan 0.000 0.435 110 G N -0.200 108.601 108.800 0.002 0.000 2.418 110 G HA2 -0.342 3.618 3.960 0.000 0.000 0.217 110 G HA3 -0.342 3.618 3.960 0.000 0.000 0.217 110 G C 1.558 176.453 174.900 -0.008 0.000 1.158 110 G CA 0.905 46.005 45.100 -0.001 0.000 0.771 110 G HN 0.203 nan 8.290 nan 0.000 0.545 111 M N 2.350 121.926 119.600 -0.041 0.000 2.149 111 M HA -0.102 4.378 4.480 0.000 0.000 0.261 111 M C 2.733 178.980 176.300 -0.088 0.000 1.064 111 M CA 2.107 57.331 55.300 -0.126 0.000 1.102 111 M CB -0.472 31.869 32.600 -0.432 0.000 1.369 111 M HN 0.327 nan 8.290 nan 0.000 0.408 112 S N -0.996 114.667 115.700 -0.062 0.000 2.382 112 S HA -0.124 4.347 4.470 0.000 0.000 0.228 112 S C 1.876 176.473 174.600 -0.005 0.000 1.027 112 S CA 1.577 59.762 58.200 -0.025 0.000 0.991 112 S CB -1.341 61.853 63.200 -0.010 0.000 0.823 112 S HN 0.379 nan 8.310 nan 0.000 0.469 113 V N 2.269 122.182 119.914 -0.002 0.000 2.343 113 V HA -0.126 3.994 4.120 0.000 0.000 0.247 113 V C 2.611 178.709 176.094 0.006 0.000 1.051 113 V CA 1.943 64.248 62.300 0.007 0.000 1.036 113 V CB -0.859 30.971 31.823 0.013 0.000 0.654 113 V HN 0.497 nan 8.190 nan 0.000 0.451 114 L N -0.637 120.592 121.223 0.009 0.000 2.046 114 L HA -0.141 4.199 4.340 0.000 0.000 0.208 114 L C 2.491 179.356 176.870 -0.008 0.000 1.077 114 L CA 1.069 55.914 54.840 0.007 0.000 0.747 114 L CB -0.814 41.275 42.059 0.050 0.000 0.896 114 L HN 0.184 nan 8.230 nan 0.000 0.432 115 V N -0.335 119.577 119.914 -0.004 0.000 2.287 115 V HA -0.312 3.808 4.120 0.000 0.000 0.248 115 V C 2.590 178.687 176.094 0.005 0.000 1.053 115 V CA 2.490 64.792 62.300 0.003 0.000 1.027 115 V CB -0.851 30.975 31.823 0.006 0.000 0.646 115 V HN 0.480 nan 8.190 nan 0.000 0.447 116 T N -0.687 113.872 114.554 0.008 0.000 2.788 116 T HA -0.258 4.092 4.350 0.000 0.000 0.268 116 T C 1.918 176.617 174.700 -0.000 0.000 1.044 116 T CA 1.596 63.702 62.100 0.010 0.000 1.139 116 T CB -0.263 68.614 68.868 0.016 0.000 0.867 116 T HN 0.566 nan 8.240 nan 0.000 0.454 117 Q N 0.180 119.974 119.800 -0.010 0.000 2.096 117 Q HA -0.085 4.255 4.340 0.000 0.000 0.204 117 Q C 2.546 178.528 176.000 -0.030 0.000 0.982 117 Q CA 1.223 57.011 55.803 -0.024 0.000 0.850 117 Q CB -0.361 28.352 28.738 -0.042 0.000 0.901 117 Q HN 0.372 nan 8.270 nan 0.000 0.422 118 V N 1.046 120.942 119.914 -0.030 0.000 2.307 118 V HA -0.244 3.876 4.120 0.000 0.000 0.245 118 V C 2.168 178.260 176.094 -0.003 0.000 1.045 118 V CA 1.504 63.791 62.300 -0.022 0.000 1.024 118 V CB -0.526 31.290 31.823 -0.013 0.000 0.651 118 V HN 0.355 nan 8.190 nan 0.000 0.449 119 L N 0.796 122.021 121.223 0.003 0.000 2.191 119 L HA -0.131 4.209 4.340 0.000 0.000 0.212 119 L C 2.300 179.175 176.870 0.008 0.000 1.103 119 L CA 1.941 56.786 54.840 0.009 0.000 0.769 119 L CB -0.879 41.187 42.059 0.012 0.000 0.908 119 L HN 0.591 nan 8.230 nan 0.000 0.438 120 T N -4.913 109.643 114.554 0.004 0.000 3.163 120 T HA 0.050 4.400 4.350 0.000 0.000 0.252 120 T C 1.503 176.206 174.700 0.004 0.000 1.056 120 T CA 0.344 62.446 62.100 0.004 0.000 0.947 120 T CB 0.029 68.899 68.868 0.003 0.000 1.016 120 T HN 0.306 nan 8.240 nan 0.000 0.554 121 S N 0.720 116.422 115.700 0.004 0.000 2.603 121 S HA 0.492 4.962 4.470 0.000 0.000 0.220 121 S C 1.180 175.793 174.600 0.021 0.000 0.967 121 S CA -0.199 58.004 58.200 0.005 0.000 0.920 121 S CB -0.511 62.687 63.200 -0.004 0.000 0.773 121 S HN 0.772 nan 8.310 nan 0.000 0.529 122 A N 0.913 123.749 122.820 0.026 0.000 2.561 122 A HA 0.478 4.799 4.320 0.000 0.000 0.234 122 A C 1.646 179.254 177.584 0.040 0.000 1.055 122 A CA 0.416 52.478 52.037 0.042 0.000 0.756 122 A CB -1.069 17.952 19.000 0.034 0.000 0.986 122 A HN 1.541 nan 8.150 nan 0.000 0.505 123 G N 1.276 110.114 108.800 0.063 0.000 2.347 123 G HA2 0.043 4.003 3.960 0.000 0.000 0.247 123 G HA3 0.043 4.003 3.960 0.000 0.000 0.247 123 G C 1.899 176.830 174.900 0.051 0.000 1.037 123 G CA 1.043 46.170 45.100 0.045 0.000 0.622 123 G HN 2.953 nan 8.290 nan 0.000 0.521 124 G N -1.029 107.798 108.800 0.046 0.000 2.634 124 G HA2 -0.084 3.876 3.960 0.000 0.000 0.309 124 G HA3 -0.084 3.876 3.960 0.000 0.000 0.309 124 G C 0.375 175.284 174.900 0.014 0.000 1.265 124 G CA 1.428 46.547 45.100 0.032 0.000 0.998 124 G HN 1.636 nan 8.290 nan 0.000 0.551 125 V N 1.729 121.650 119.914 0.011 0.000 2.304 125 V HA 0.558 4.678 4.120 0.000 0.000 0.269 125 V C 1.388 177.481 176.094 -0.002 0.000 1.036 125 V CA 1.086 63.386 62.300 -0.001 0.000 0.840 125 V CB -0.002 31.816 31.823 -0.008 0.000 1.036 125 V HN 2.623 nan 8.190 nan 0.000 0.466 126 G N 3.803 112.596 108.800 -0.011 0.000 2.160 126 G HA2 -0.242 3.718 3.960 0.000 0.000 0.251 126 G HA3 -0.242 3.718 3.960 0.000 0.000 0.251 126 G C 0.324 175.196 174.900 -0.047 0.000 1.008 126 G CA 0.568 45.653 45.100 -0.025 0.000 0.724 126 G HN 1.068 nan 8.290 nan 0.000 0.514 127 T N -3.695 110.829 114.554 -0.050 0.000 2.949 127 T HA 0.679 5.030 4.350 0.000 0.000 0.287 127 T C 1.315 175.919 174.700 -0.160 0.000 1.034 127 T CA 0.758 62.776 62.100 -0.137 0.000 1.018 127 T CB 1.744 70.540 68.868 -0.119 0.000 1.135 127 T HN 0.888 nan 8.240 nan 0.000 0.532 128 T N -1.589 112.772 114.554 -0.322 0.000 3.122 128 T HA 0.265 4.615 4.350 0.000 0.000 0.250 128 T C 0.041 174.648 174.700 -0.154 0.000 1.067 128 T CA -0.400 61.561 62.100 -0.231 0.000 0.966 128 T CB -0.993 67.730 68.868 -0.242 0.000 1.002 128 T HN 0.636 nan 8.240 nan 0.000 0.542 129 Y N 2.946 123.246 120.300 0.000 0.000 2.304 129 Y HA 0.402 4.953 4.550 0.001 0.000 0.327 129 Y C -1.801 174.101 175.900 0.003 0.000 1.209 129 Y CA -2.826 55.276 58.100 0.003 0.000 1.299 129 Y CB 0.824 39.287 38.460 0.006 0.000 1.249 129 Y HN 0.091 nan 8.280 nan 0.000 0.519 130 P HA 0.168 nan 4.420 nan 0.000 0.276 130 P C -1.012 176.335 177.300 0.078 0.000 1.261 130 P CA -0.502 62.658 63.100 0.099 0.000 0.800 130 P CB 0.806 32.551 31.700 0.076 0.000 1.066 131 A N 2.199 125.049 122.820 0.050 0.000 2.462 131 A HA 0.402 4.722 4.320 0.000 0.000 0.243 131 A C -1.793 175.808 177.584 0.029 0.000 1.076 131 A CA -0.917 51.141 52.037 0.035 0.000 0.773 131 A CB -1.370 17.645 19.000 0.026 0.000 1.010 131 A HN 0.455 nan 8.150 nan 0.000 0.493 132 P HA 0.212 nan 4.420 nan 0.000 0.274 132 P C -0.442 176.874 177.300 0.026 0.000 1.246 132 P CA -0.334 62.779 63.100 0.022 0.000 0.795 132 P CB 0.613 32.325 31.700 0.020 0.000 1.006 133 K N -0.202 120.217 120.400 0.031 0.000 2.149 133 K HA 0.384 4.704 4.320 0.000 0.000 0.245 133 K C -0.194 176.430 176.600 0.040 0.000 1.024 133 K CA -0.487 55.821 56.287 0.035 0.000 0.899 133 K CB 0.355 32.878 32.500 0.038 0.000 1.038 133 K HN 0.178 nan 8.250 nan 0.000 0.496 134 V N 1.890 121.830 119.914 0.044 0.000 2.876 134 V HA 0.468 4.588 4.120 0.000 0.000 0.312 134 V C -1.835 174.297 176.094 0.064 0.000 1.085 134 V CA -0.979 61.353 62.300 0.053 0.000 0.945 134 V CB 1.864 33.715 31.823 0.046 0.000 1.017 134 V HN 0.507 nan 8.190 nan 0.000 0.428 135 L N 6.523 127.790 121.223 0.074 0.000 2.372 135 L HA 0.662 5.003 4.340 0.000 0.000 0.274 135 L C -0.810 176.121 176.870 0.102 0.000 0.988 135 L CA -0.077 54.811 54.840 0.079 0.000 0.833 135 L CB 1.823 43.911 42.059 0.048 0.000 1.236 135 L HN 0.464 nan 8.230 nan 0.000 0.410 136 V N 5.966 125.960 119.914 0.135 0.000 2.461 136 V HA 0.420 4.540 4.120 0.000 0.000 0.275 136 V C -0.152 176.050 176.094 0.180 0.000 1.047 136 V CA -0.380 62.017 62.300 0.162 0.000 0.955 136 V CB 1.391 33.333 31.823 0.197 0.000 0.988 136 V HN 0.529 nan 8.190 nan 0.000 0.471 137 V N 4.819 124.841 119.914 0.180 0.000 2.407 137 V HA 0.367 4.487 4.120 0.000 0.000 0.291 137 V C 0.240 176.518 176.094 0.307 0.000 1.018 137 V CA -0.600 61.778 62.300 0.129 0.000 0.842 137 V CB 2.091 33.973 31.823 0.099 0.000 0.996 137 V HN 0.979 nan 8.190 nan 0.000 0.426 138 S N 6.771 122.665 115.700 0.325 0.000 2.528 138 S HA 0.471 4.941 4.470 0.000 0.000 0.277 138 S C -2.177 172.458 174.600 0.059 0.000 1.297 138 S CA -1.100 57.246 58.200 0.244 0.000 1.052 138 S CB 0.969 64.254 63.200 0.143 0.000 0.917 138 S HN 0.604 nan 8.310 nan 0.000 0.492 139 P HA 0.346 nan 4.420 nan 0.000 0.274 139 P C -2.749 174.546 177.300 -0.009 0.000 1.246 139 P CA -1.632 61.499 63.100 0.051 0.000 0.795 139 P CB -0.772 30.962 31.700 0.057 0.000 1.006 140 P HA 0.257 nan 4.420 nan 0.000 0.272 140 P C -2.381 174.887 177.300 -0.054 0.000 1.230 140 P CA -1.507 61.570 63.100 -0.039 0.000 0.788 140 P CB -1.445 30.238 31.700 -0.030 0.000 0.949 141 P HA 0.056 nan 4.420 nan 0.000 0.266 141 P C 0.003 177.237 177.300 -0.109 0.000 1.195 141 P CA 0.316 63.360 63.100 -0.094 0.000 0.768 141 P CB 0.215 31.863 31.700 -0.086 0.000 0.838 142 L N 1.417 122.546 121.223 -0.156 0.000 2.473 142 L HA 0.324 4.664 4.340 0.000 0.000 0.265 142 L C 0.963 177.737 176.870 -0.159 0.000 1.243 142 L CA 0.253 54.959 54.840 -0.222 0.000 0.822 142 L CB -0.127 41.735 42.059 -0.329 0.000 1.101 142 L HN 0.439 nan 8.230 nan 0.000 0.507 143 A N 1.480 124.200 122.820 -0.168 0.000 2.483 143 A HA 0.796 5.116 4.320 0.000 0.000 0.286 143 A C -2.647 174.879 177.584 -0.097 0.000 1.207 143 A CA -1.630 50.344 52.037 -0.105 0.000 0.764 143 A CB 1.115 20.070 19.000 -0.075 0.000 1.341 143 A HN 0.421 nan 8.150 nan 0.000 0.428 144 P HA 0.294 nan 4.420 nan 0.000 0.265 144 P C -0.881 176.414 177.300 -0.009 0.000 1.193 144 P CA 0.718 63.803 63.100 -0.024 0.000 0.765 144 P CB 0.217 31.915 31.700 -0.005 0.000 0.823 145 M N 5.475 125.087 119.600 0.021 0.000 2.078 145 M HA 0.286 4.766 4.480 0.000 0.000 0.320 145 M C -1.693 174.693 176.300 0.142 0.000 0.969 145 M CA -1.636 53.712 55.300 0.080 0.000 0.929 145 M CB 2.038 34.692 32.600 0.091 0.000 1.504 145 M HN 0.208 nan 8.290 nan 0.000 0.419 146 P HA -0.102 nan 4.420 nan 0.000 0.223 146 P C -0.054 177.350 177.300 0.173 0.000 1.151 146 P CA 1.020 64.205 63.100 0.142 0.000 0.787 146 P CB 0.068 31.845 31.700 0.128 0.000 0.788 147 H N 0.957 120.157 119.070 0.216 0.000 2.690 147 H HA 0.076 4.632 4.556 0.000 0.000 0.314 147 H C -1.370 174.080 175.328 0.204 0.000 1.069 147 H CA -1.741 54.432 56.048 0.209 0.000 1.436 147 H CB 1.257 31.164 29.762 0.241 0.000 1.462 147 H HN -0.064 nan 8.280 nan 0.000 0.511 148 P HA -0.181 nan 4.420 nan 0.000 0.218 148 P C 1.774 179.296 177.300 0.371 0.000 1.148 148 P CA 1.111 64.321 63.100 0.184 0.000 0.822 148 P CB 0.010 31.754 31.700 0.072 0.000 0.784 149 W N -0.009 121.545 121.300 0.422 0.000 2.409 149 W HA -0.073 4.587 4.660 0.000 0.000 0.299 149 W C 1.910 178.568 176.519 0.232 0.000 1.203 149 W CA 0.500 57.974 57.345 0.214 0.000 1.298 149 W CB -0.740 28.751 29.460 0.052 0.000 1.127 149 W HN -0.152 nan 8.180 nan 0.000 0.528 150 F N 0.997 121.089 119.950 0.236 0.000 2.134 150 F HA -0.316 4.211 4.527 0.000 0.000 0.299 150 F C 2.921 178.781 175.800 0.100 0.000 1.097 150 F CA 1.326 59.408 58.000 0.136 0.000 1.264 150 F CB -0.642 38.488 39.000 0.216 0.000 1.001 150 F HN -0.089 nan 8.300 nan 0.000 0.479 151 Q N 1.161 121.134 119.800 0.288 0.000 2.096 151 Q HA -0.215 4.126 4.340 0.000 0.000 0.204 151 Q C 2.221 178.251 176.000 0.051 0.000 0.982 151 Q CA 1.678 57.573 55.803 0.154 0.000 0.850 151 Q CB -0.528 28.286 28.738 0.127 0.000 0.901 151 Q HN 0.477 nan 8.270 nan 0.000 0.422 152 L N 0.649 121.847 121.223 -0.042 0.000 1.994 152 L HA -0.192 4.148 4.340 0.000 0.000 0.208 152 L C 2.611 179.309 176.870 -0.287 0.000 1.071 152 L CA 1.458 56.194 54.840 -0.174 0.000 0.745 152 L CB -0.622 41.283 42.059 -0.257 0.000 0.892 152 L HN 0.324 nan 8.230 nan 0.000 0.431 153 I N -4.235 116.040 120.570 -0.491 0.000 2.493 153 I HA -0.207 3.964 4.170 0.000 0.000 0.254 153 I C 1.565 177.415 176.117 -0.446 0.000 1.160 153 I CA 1.473 62.467 61.300 -0.510 0.000 1.445 153 I CB -0.309 37.311 38.000 -0.633 0.000 1.086 153 I HN 0.021 nan 8.210 nan 0.000 0.433 154 F N 1.848 121.704 119.950 -0.157 0.000 2.639 154 F HA 0.307 4.835 4.527 0.001 0.000 0.300 154 F C 1.066 176.802 175.800 -0.107 0.000 1.109 154 F CA -0.528 57.391 58.000 -0.136 0.000 1.335 154 F CB 0.086 39.003 39.000 -0.138 0.000 1.014 154 F HN 0.094 nan 8.300 nan 0.000 0.537 155 E N 0.438 120.650 120.200 0.020 0.000 2.480 155 E HA 0.220 4.570 4.350 0.000 0.000 0.258 155 E C 1.331 177.933 176.600 0.003 0.000 0.984 155 E CA 0.996 57.402 56.400 0.009 0.000 0.930 155 E CB 0.276 29.965 29.700 -0.020 0.000 0.936 155 E HN 0.528 nan 8.360 nan 0.000 0.466 156 G N 2.898 111.703 108.800 0.010 0.000 2.199 156 G HA2 -0.321 3.640 3.960 0.000 0.000 0.254 156 G HA3 -0.321 3.640 3.960 0.000 0.000 0.254 156 G C 0.851 175.757 174.900 0.010 0.000 0.982 156 G CA 0.403 45.504 45.100 0.002 0.000 0.632 156 G HN 0.785 nan 8.290 nan 0.000 0.529 157 G N 0.018 108.845 108.800 0.046 0.000 2.408 157 G HA2 0.127 4.087 3.960 0.000 0.000 0.215 157 G HA3 0.127 4.087 3.960 0.000 0.000 0.215 157 G C 1.234 176.128 174.900 -0.010 0.000 1.156 157 G CA 1.442 46.582 45.100 0.066 0.000 0.793 157 G HN 0.579 nan 8.290 nan 0.000 0.535 158 E N 0.264 120.440 120.200 -0.040 0.000 2.070 158 E HA -0.228 4.122 4.350 0.000 0.000 0.197 158 E C 2.670 179.235 176.600 -0.059 0.000 1.004 158 E CA 1.546 57.903 56.400 -0.073 0.000 0.805 158 E CB -0.091 29.569 29.700 -0.066 0.000 0.744 158 E HN 0.406 nan 8.360 nan 0.000 0.451 159 Q N 0.600 120.376 119.800 -0.041 0.000 2.084 159 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 159 Q C 1.913 177.885 176.000 -0.048 0.000 0.978 159 Q CA 1.416 57.194 55.803 -0.040 0.000 0.844 159 Q CB 0.000 28.721 28.738 -0.029 0.000 0.898 159 Q HN 0.126 nan 8.270 nan 0.000 0.426 160 K N -0.273 120.102 120.400 -0.042 0.000 2.103 160 K HA -0.073 4.247 4.320 0.000 0.000 0.204 160 K C 2.274 178.827 176.600 -0.078 0.000 1.052 160 K CA 1.593 57.850 56.287 -0.051 0.000 0.945 160 K CB -0.213 32.268 32.500 -0.032 0.000 0.722 160 K HN 0.403 nan 8.250 nan 0.000 0.443 161 T N -1.146 113.360 114.554 -0.080 0.000 2.833 161 T HA -0.126 4.225 4.350 0.000 0.000 0.269 161 T C 1.962 176.592 174.700 -0.117 0.000 1.054 161 T CA 1.683 63.718 62.100 -0.109 0.000 1.135 161 T CB -0.688 68.114 68.868 -0.110 0.000 0.869 161 T HN 0.011 nan 8.240 nan 0.000 0.466 162 T N 1.881 116.378 114.554 -0.095 0.000 2.849 162 T HA -0.054 4.296 4.350 0.000 0.000 0.270 162 T C 1.671 176.315 174.700 -0.095 0.000 1.066 162 T CA 1.227 63.275 62.100 -0.087 0.000 1.130 162 T CB -0.232 68.594 68.868 -0.070 0.000 0.864 162 T HN 0.462 nan 8.240 nan 0.000 0.481 163 E N 0.590 120.727 120.200 -0.104 0.000 2.474 163 E HA 0.206 4.556 4.350 0.000 0.000 0.194 163 E C 2.076 178.579 176.600 -0.161 0.000 1.041 163 E CA 0.040 56.375 56.400 -0.109 0.000 0.874 163 E CB -0.122 29.524 29.700 -0.089 0.000 0.914 163 E HN 0.478 nan 8.360 nan 0.000 0.498 164 L N 0.447 121.532 121.223 -0.230 0.000 2.093 164 L HA -0.105 4.235 4.340 0.000 0.000 0.208 164 L C 2.443 179.088 176.870 -0.376 0.000 1.085 164 L CA 1.095 55.669 54.840 -0.444 0.000 0.755 164 L CB -0.532 41.159 42.059 -0.614 0.000 0.904 164 L HN 0.060 nan 8.230 nan 0.000 0.435 165 A N 0.309 123.029 122.820 -0.166 0.000 1.908 165 A HA -0.260 4.060 4.320 0.000 0.000 0.218 165 A C 2.455 179.964 177.584 -0.124 0.000 1.181 165 A CA 1.934 53.975 52.037 0.006 0.000 0.627 165 A CB -0.574 18.460 19.000 0.057 0.000 0.818 165 A HN 0.375 nan 8.150 nan 0.000 0.445 166 R N 0.004 120.428 120.500 -0.127 0.000 2.066 166 R HA -0.106 4.234 4.340 0.000 0.000 0.232 166 R C 2.134 178.346 176.300 -0.146 0.000 1.131 166 R CA 2.065 58.084 56.100 -0.135 0.000 0.955 166 R CB -0.511 29.733 30.300 -0.094 0.000 0.851 166 R HN 0.496 nan 8.270 nan 0.000 0.432 167 V N -1.431 118.415 119.914 -0.113 0.000 2.453 167 V HA -0.146 3.975 4.120 0.000 0.000 0.247 167 V C 2.004 178.126 176.094 0.047 0.000 1.048 167 V CA 1.141 63.416 62.300 -0.043 0.000 1.049 167 V CB -1.039 30.775 31.823 -0.015 0.000 0.672 167 V HN 0.189 nan 8.190 nan 0.000 0.457 168 Y N 1.398 121.597 120.300 -0.169 0.000 2.242 168 Y HA -0.035 4.515 4.550 0.001 0.000 0.291 168 Y C 3.239 178.833 175.900 -0.510 0.000 1.137 168 Y CA 1.061 59.051 58.100 -0.183 0.000 1.181 168 Y CB -1.175 37.307 38.460 0.037 0.000 0.989 168 Y HN 0.421 nan 8.280 nan 0.000 0.527 169 S N -0.094 115.134 115.700 -0.787 0.000 2.368 169 S HA -0.195 4.275 4.470 0.000 0.000 0.225 169 S C 2.339 176.734 174.600 -0.341 0.000 1.030 169 S CA 1.212 58.834 58.200 -0.963 0.000 0.999 169 S CB -0.443 62.227 63.200 -0.883 0.000 0.844 169 S HN 0.421 nan 8.310 nan 0.000 0.459 170 A N 1.384 124.082 122.820 -0.204 0.000 1.877 170 A HA 0.014 4.334 4.320 0.000 0.000 0.216 170 A C 2.175 179.745 177.584 -0.023 0.000 1.186 170 A CA 1.666 53.654 52.037 -0.083 0.000 0.620 170 A CB -0.966 17.990 19.000 -0.074 0.000 0.822 170 A HN 0.588 nan 8.150 nan 0.000 0.443 171 L N -0.107 121.096 121.223 -0.033 0.000 1.989 171 L HA -0.100 4.240 4.340 0.000 0.000 0.211 171 L C 2.662 179.575 176.870 0.072 0.000 1.071 171 L CA 2.493 57.342 54.840 0.014 0.000 0.749 171 L CB -0.813 41.240 42.059 -0.010 0.000 0.890 171 L HN 0.329 nan 8.230 nan 0.000 0.431 172 A N -1.549 121.285 122.820 0.023 0.000 1.933 172 A HA -0.224 4.096 4.320 0.000 0.000 0.218 172 A C 2.518 180.152 177.584 0.083 0.000 1.175 172 A CA 1.936 54.017 52.037 0.072 0.000 0.628 172 A CB -1.182 17.895 19.000 0.129 0.000 0.814 172 A HN 0.579 nan 8.150 nan 0.000 0.444 173 S N -1.502 114.233 115.700 0.059 0.000 2.359 173 S HA -0.188 4.282 4.470 0.000 0.000 0.224 173 S C 1.771 176.433 174.600 0.103 0.000 1.035 173 S CA 1.690 59.931 58.200 0.069 0.000 1.018 173 S CB -0.522 62.706 63.200 0.046 0.000 0.876 173 S HN 0.582 nan 8.310 nan 0.000 0.448 174 F N 1.567 121.507 119.950 -0.016 0.000 2.134 174 F HA 0.037 4.564 4.527 0.000 0.000 0.299 174 F C 2.112 177.910 175.800 -0.003 0.000 1.097 174 F CA 1.644 59.638 58.000 -0.010 0.000 1.264 174 F CB -0.173 38.818 39.000 -0.015 0.000 1.001 174 F HN 0.220 nan 8.300 nan 0.000 0.479 175 M N 0.065 119.758 119.600 0.155 0.000 2.618 175 M HA -0.021 4.460 4.480 0.000 0.000 0.240 175 M C -0.052 176.250 176.300 0.003 0.000 1.123 175 M CA 0.524 55.861 55.300 0.061 0.000 1.060 175 M CB 0.076 32.742 32.600 0.111 0.000 1.535 175 M HN -0.110 nan 8.290 nan 0.000 0.507 176 K N 0.632 121.034 120.400 0.003 0.000 3.162 176 K HA -0.112 4.209 4.320 0.000 0.000 0.268 176 K C -0.750 175.868 176.600 0.030 0.000 1.062 176 K CA 0.525 56.814 56.287 0.003 0.000 0.769 176 K CB -2.684 29.797 32.500 -0.032 0.000 1.274 176 K HN 0.466 nan 8.250 nan 0.000 0.478 177 V N -3.512 116.436 119.914 0.058 0.000 2.914 177 V HA 0.764 4.884 4.120 0.000 0.000 0.314 177 V C -2.401 173.759 176.094 0.110 0.000 1.084 177 V CA -2.558 59.785 62.300 0.072 0.000 0.963 177 V CB 2.234 34.099 31.823 0.069 0.000 1.025 177 V HN -0.091 nan 8.190 nan 0.000 0.432 178 P HA 0.358 nan 4.420 nan 0.000 0.269 178 P C -1.280 176.153 177.300 0.220 0.000 1.209 178 P CA 0.298 63.481 63.100 0.139 0.000 0.776 178 P CB 0.160 31.913 31.700 0.088 0.000 0.876 179 F N 3.844 123.854 119.950 0.099 0.000 2.565 179 F HA 0.706 5.234 4.527 0.000 0.000 0.313 179 F C -1.905 174.017 175.800 0.204 0.000 1.091 179 F CA -1.192 56.884 58.000 0.127 0.000 0.915 179 F CB 1.279 40.338 39.000 0.099 0.000 1.208 179 F HN 0.175 nan 8.300 nan 0.000 0.453 180 F N 4.893 124.155 119.950 -1.146 0.000 2.581 180 F HA 0.361 4.888 4.527 -0.000 0.000 0.311 180 F C -1.473 173.613 175.800 -1.190 0.000 1.113 180 F CA -0.772 56.645 58.000 -0.972 0.000 0.935 180 F CB 1.258 39.997 39.000 -0.435 0.000 1.232 180 F HN 0.478 nan 8.300 nan 0.000 0.445 181 D N 4.374 123.840 120.400 -1.557 0.000 2.359 181 D HA 0.447 5.087 4.640 0.000 0.000 0.230 181 D C 0.745 176.438 176.300 -1.010 0.000 1.118 181 D CA 0.255 53.716 54.000 -0.898 0.000 0.844 181 D CB 1.797 42.360 40.800 -0.395 0.000 1.059 181 D HN 0.697 nan 8.370 nan 0.000 0.493 182 A N 3.272 125.778 122.820 -0.524 0.000 1.972 182 A HA -0.018 4.302 4.320 0.000 0.000 0.219 182 A C 2.017 179.426 177.584 -0.293 0.000 1.169 182 A CA 1.520 53.369 52.037 -0.313 0.000 0.635 182 A CB -0.685 18.227 19.000 -0.146 0.000 0.810 182 A HN 0.632 nan 8.150 nan 0.000 0.446 183 G N -0.129 108.520 108.800 -0.252 0.000 2.535 183 G HA2 -0.091 3.870 3.960 0.000 0.000 0.218 183 G HA3 -0.091 3.870 3.960 0.000 0.000 0.218 183 G C 1.691 176.470 174.900 -0.202 0.000 1.122 183 G CA 1.377 46.362 45.100 -0.192 0.000 0.769 183 G HN 0.836 nan 8.290 nan 0.000 0.549 184 S N -0.138 115.390 115.700 -0.286 0.000 2.489 184 S HA 0.015 4.485 4.470 0.000 0.000 0.228 184 S C 1.950 176.451 174.600 -0.164 0.000 0.995 184 S CA 1.237 59.296 58.200 -0.234 0.000 0.934 184 S CB 0.138 63.147 63.200 -0.319 0.000 0.771 184 S HN 0.669 nan 8.310 nan 0.000 0.522 185 V N -1.090 118.726 119.914 -0.163 0.000 3.562 185 V HA 0.553 4.673 4.120 0.000 0.000 0.270 185 V C 0.306 176.321 176.094 -0.131 0.000 1.418 185 V CA -0.258 61.985 62.300 -0.096 0.000 1.033 185 V CB -0.519 31.298 31.823 -0.010 0.000 0.820 185 V HN 0.631 nan 8.190 nan 0.000 0.441 186 I N -0.631 119.831 120.570 -0.180 0.000 2.969 186 I HA 0.900 5.070 4.170 0.000 0.000 0.307 186 I C -0.422 175.587 176.117 -0.181 0.000 1.149 186 I CA -0.641 60.534 61.300 -0.209 0.000 1.008 186 I CB 2.329 40.123 38.000 -0.343 0.000 1.232 186 I HN 0.074 nan 8.210 nan 0.000 0.435 187 S N 1.424 117.035 115.700 -0.149 0.000 2.638 187 S HA 0.498 4.968 4.470 0.000 0.000 0.298 187 S C -0.080 174.462 174.600 -0.096 0.000 1.111 187 S CA -0.646 57.490 58.200 -0.107 0.000 1.027 187 S CB 1.442 64.598 63.200 -0.073 0.000 1.064 187 S HN 0.675 nan 8.310 nan 0.000 0.525 188 T N 2.564 117.095 114.554 -0.038 0.000 2.775 188 T HA 0.188 4.539 4.350 0.000 0.000 0.287 188 T C -0.317 174.403 174.700 0.033 0.000 0.909 188 T CA -0.124 62.002 62.100 0.043 0.000 1.081 188 T CB -0.151 68.729 68.868 0.020 0.000 0.891 188 T HN 0.562 nan 8.240 nan 0.000 0.544 189 D N 1.998 122.438 120.400 0.066 0.000 2.398 189 D HA 0.150 4.790 4.640 0.000 0.000 0.210 189 D C 1.446 177.811 176.300 0.108 0.000 1.094 189 D CA -0.050 53.984 54.000 0.058 0.000 0.839 189 D CB 0.295 41.113 40.800 0.031 0.000 0.963 189 D HN 0.627 nan 8.370 nan 0.000 0.506 190 G N 0.860 109.761 108.800 0.167 0.000 2.484 190 G HA2 0.063 4.023 3.960 0.000 0.000 0.235 190 G HA3 0.063 4.023 3.960 0.000 0.000 0.235 190 G C 1.317 176.308 174.900 0.151 0.000 1.282 190 G CA -0.416 44.808 45.100 0.207 0.000 0.857 190 G HN 0.095 nan 8.290 nan 0.000 0.571 191 V N 1.206 121.222 119.914 0.170 0.000 2.688 191 V HA -0.144 3.977 4.120 0.000 0.000 0.256 191 V C 2.231 178.418 176.094 0.155 0.000 1.084 191 V CA 2.678 65.066 62.300 0.146 0.000 1.103 191 V CB -0.421 31.493 31.823 0.151 0.000 0.688 191 V HN 0.887 nan 8.190 nan 0.000 0.480 192 D N -0.766 119.745 120.400 0.185 0.000 2.340 192 D HA 0.169 4.809 4.640 0.000 0.000 0.220 192 D C 1.583 177.889 176.300 0.010 0.000 1.039 192 D CA 0.864 54.976 54.000 0.186 0.000 0.866 192 D CB -0.199 40.793 40.800 0.320 0.000 0.913 192 D HN 0.589 nan 8.370 nan 0.000 0.523 193 G N 0.226 109.007 108.800 -0.032 0.000 2.162 193 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 193 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 193 G C 0.820 175.538 174.900 -0.303 0.000 0.976 193 G CA 0.682 45.705 45.100 -0.129 0.000 0.655 193 G HN 0.478 nan 8.290 nan 0.000 0.533 194 I N -1.464 118.855 120.570 -0.419 0.000 4.046 194 I HA 0.289 4.459 4.170 0.000 0.000 0.285 194 I C 1.191 176.901 176.117 -0.678 0.000 1.183 194 I CA -0.176 60.662 61.300 -0.771 0.000 1.337 194 I CB 0.231 37.447 38.000 -1.307 0.000 1.478 194 I HN 0.177 nan 8.210 nan 0.000 0.452 195 H N -0.321 118.667 119.070 -0.137 0.000 2.570 195 H HA 0.463 5.019 4.556 0.000 0.000 0.342 195 H C -0.943 174.560 175.328 0.292 0.000 1.245 195 H CA -0.573 55.459 56.048 -0.028 0.000 1.318 195 H CB 0.967 30.776 29.762 0.079 0.000 1.694 195 H HN -0.131 nan 8.280 nan 0.000 0.592 196 F N 0.911 121.079 119.950 0.363 0.000 2.385 196 F HA 0.208 4.735 4.527 0.001 0.000 0.336 196 F C 1.040 177.027 175.800 0.311 0.000 1.100 196 F CA -1.096 57.054 58.000 0.251 0.000 1.116 196 F CB 1.379 40.502 39.000 0.205 0.000 1.166 196 F HN 0.528 nan 8.300 nan 0.000 0.511 197 T N -1.722 113.046 114.554 0.355 0.000 2.754 197 T HA 0.056 4.406 4.350 0.000 0.000 0.286 197 T C 1.037 175.761 174.700 0.041 0.000 0.997 197 T CA -0.558 61.699 62.100 0.262 0.000 0.982 197 T CB 1.324 70.280 68.868 0.146 0.000 1.027 197 T HN 0.810 nan 8.240 nan 0.000 0.529 198 E N 0.439 120.640 120.200 0.001 0.000 2.070 198 E HA -0.211 4.140 4.350 0.000 0.000 0.197 198 E C 2.278 178.807 176.600 -0.118 0.000 1.004 198 E CA 1.342 57.641 56.400 -0.170 0.000 0.805 198 E CB -0.655 29.035 29.700 -0.018 0.000 0.744 198 E HN 0.781 nan 8.360 nan 0.000 0.451 199 A N 0.821 123.609 122.820 -0.053 0.000 1.930 199 A HA -0.207 4.113 4.320 0.000 0.000 0.217 199 A C 1.857 179.380 177.584 -0.101 0.000 1.175 199 A CA 1.675 53.676 52.037 -0.060 0.000 0.627 199 A CB -0.796 18.182 19.000 -0.035 0.000 0.815 199 A HN 0.403 nan 8.150 nan 0.000 0.443 200 N N 0.190 118.818 118.700 -0.120 0.000 2.069 200 N HA -0.176 4.564 4.740 0.000 0.000 0.191 200 N C 1.591 176.944 175.510 -0.262 0.000 1.031 200 N CA 1.315 54.209 53.050 -0.260 0.000 0.852 200 N CB -0.236 38.037 38.487 -0.355 0.000 1.018 200 N HN 0.494 nan 8.380 nan 0.000 0.423 201 N N 1.033 119.661 118.700 -0.119 0.000 2.104 201 N HA -0.188 4.552 4.740 0.000 0.000 0.190 201 N C 1.785 177.299 175.510 0.007 0.000 1.024 201 N CA 0.848 53.912 53.050 0.023 0.000 0.853 201 N CB -0.192 38.254 38.487 -0.069 0.000 1.008 201 N HN 0.324 nan 8.380 nan 0.000 0.424 202 R N 1.120 121.586 120.500 -0.058 0.000 2.073 202 R HA -0.117 4.224 4.340 0.000 0.000 0.234 202 R C 1.135 177.402 176.300 -0.055 0.000 1.134 202 R CA 1.596 57.670 56.100 -0.042 0.000 0.952 202 R CB -0.036 30.233 30.300 -0.052 0.000 0.850 202 R HN 0.088 nan 8.270 nan 0.000 0.433 203 D N 0.706 121.051 120.400 -0.092 0.000 2.117 203 D HA -0.174 4.466 4.640 0.000 0.000 0.197 203 D C 1.819 178.046 176.300 -0.122 0.000 0.987 203 D CA 0.852 54.791 54.000 -0.103 0.000 0.829 203 D CB -0.211 40.517 40.800 -0.120 0.000 0.961 203 D HN 0.175 nan 8.370 nan 0.000 0.460 204 L N 0.749 121.867 121.223 -0.175 0.000 2.056 204 L HA 0.066 4.406 4.340 0.000 0.000 0.207 204 L C 2.193 178.955 176.870 -0.180 0.000 1.078 204 L CA 1.875 56.572 54.840 -0.238 0.000 0.749 204 L CB -0.938 40.857 42.059 -0.440 0.000 0.901 204 L HN 0.055 nan 8.230 nan 0.000 0.433 205 G N -1.078 107.706 108.800 -0.027 0.000 2.440 205 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 205 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 205 G C 1.537 176.415 174.900 -0.035 0.000 1.154 205 G CA 1.102 46.245 45.100 0.071 0.000 0.767 205 G HN 0.323 nan 8.290 nan 0.000 0.552 206 V N 1.481 121.358 119.914 -0.060 0.000 2.295 206 V HA -0.121 3.999 4.120 0.000 0.000 0.246 206 V C 3.323 179.340 176.094 -0.129 0.000 1.049 206 V CA 2.052 64.303 62.300 -0.082 0.000 1.024 206 V CB -0.837 30.946 31.823 -0.066 0.000 0.648 206 V HN 0.480 nan 8.190 nan 0.000 0.447 207 A N -0.412 122.319 122.820 -0.149 0.000 1.902 207 A HA -0.136 4.184 4.320 0.000 0.000 0.217 207 A C 2.198 179.532 177.584 -0.417 0.000 1.181 207 A CA 1.687 53.592 52.037 -0.220 0.000 0.623 207 A CB -0.524 18.411 19.000 -0.108 0.000 0.818 207 A HN 0.501 nan 8.150 nan 0.000 0.443 208 L N -0.881 120.106 121.223 -0.393 0.000 2.201 208 L HA -0.138 4.202 4.340 0.000 0.000 0.212 208 L C 3.026 179.718 176.870 -0.296 0.000 1.105 208 L CA 0.734 55.317 54.840 -0.429 0.000 0.775 208 L CB -0.451 41.421 42.059 -0.312 0.000 0.913 208 L HN 0.451 nan 8.230 nan 0.000 0.440 209 A N 0.029 122.716 122.820 -0.222 0.000 1.902 209 A HA -0.268 4.052 4.320 0.000 0.000 0.217 209 A C 2.269 179.708 177.584 -0.241 0.000 1.181 209 A CA 1.890 53.791 52.037 -0.227 0.000 0.623 209 A CB -0.468 18.423 19.000 -0.181 0.000 0.818 209 A HN 0.490 nan 8.150 nan 0.000 0.443 210 E N -0.699 119.368 120.200 -0.222 0.000 2.077 210 E HA -0.246 4.104 4.350 0.000 0.000 0.193 210 E C 2.061 178.535 176.600 -0.209 0.000 0.989 210 E CA 1.274 57.561 56.400 -0.189 0.000 0.800 210 E CB -0.128 29.475 29.700 -0.161 0.000 0.746 210 E HN 0.580 nan 8.360 nan 0.000 0.452 211 Q N 0.224 119.839 119.800 -0.307 0.000 2.050 211 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 211 Q C 2.462 178.351 176.000 -0.185 0.000 0.980 211 Q CA 1.252 56.881 55.803 -0.289 0.000 0.840 211 Q CB -0.410 28.040 28.738 -0.482 0.000 0.898 211 Q HN 0.278 nan 8.270 nan 0.000 0.424 212 V N 1.375 121.168 119.914 -0.201 0.000 2.287 212 V HA -0.281 3.839 4.120 0.000 0.000 0.248 212 V C 2.412 178.435 176.094 -0.118 0.000 1.053 212 V CA 1.982 64.189 62.300 -0.157 0.000 1.027 212 V CB -0.545 31.141 31.823 -0.229 0.000 0.646 212 V HN 0.338 nan 8.190 nan 0.000 0.447 213 R N 0.781 121.184 120.500 -0.163 0.000 2.127 213 R HA -0.147 4.193 4.340 0.000 0.000 0.238 213 R C 2.504 178.800 176.300 -0.005 0.000 1.134 213 R CA 1.660 57.726 56.100 -0.057 0.000 0.975 213 R CB -0.553 29.704 30.300 -0.073 0.000 0.865 213 R HN 0.702 nan 8.270 nan 0.000 0.447 214 S N 0.289 115.966 115.700 -0.038 0.000 2.453 214 S HA -0.003 4.467 4.470 0.000 0.000 0.231 214 S C 1.804 176.406 174.600 0.004 0.000 1.005 214 S CA 0.654 58.845 58.200 -0.016 0.000 0.949 214 S CB -0.018 63.162 63.200 -0.033 0.000 0.774 214 S HN 0.248 nan 8.310 nan 0.000 0.510 215 L N -0.129 121.098 121.223 0.006 0.000 2.515 215 L HA 0.463 4.803 4.340 0.000 0.000 0.223 215 L C 0.706 177.606 176.870 0.050 0.000 1.079 215 L CA 0.108 54.962 54.840 0.024 0.000 0.857 215 L CB 0.011 42.081 42.059 0.017 0.000 1.050 215 L HN 0.249 nan 8.230 nan 0.000 0.476 216 L N 0.000 121.271 121.223 0.080 0.000 2.949 216 L HA 0.000 4.340 4.340 0.000 0.000 0.249 216 L CA 0.000 54.911 54.840 0.118 0.000 0.813 216 L CB 0.000 42.190 42.059 0.218 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502