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 2uwa_1_B DATA FIRST_RESID -2 DATA SEQUENCE AYVQGPPSPG YYPSSQITSL GFDQGYTNLW GPQHQRVDQG SLTIWLDSTS DATA SEQUENCE GSGFKSINRY RSGYFGANIK LQSGYTAGVI TSFYLSNNQD YPGKHDEIDI DATA SEQUENCE EFLGTIPGKP YTLQTNVFIE GSGDYNIIGR EMRIHLWFDP TQDYHNYAIY DATA SEQUENCE WTPSEIIFFV DDVPIRRYPR KSDATFPLRP LWVYGSVWDA SSWATENGKY DATA SEQUENCE KADYRYQPFV GKYEDFKLGS cTVEAASScN PASVSPYGQL SQQQVAAMEW DATA SEQUENCE VQKNYMVYNY cDDPTRDHTL TPEc 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 0.000 177.680 177.584 0.159 0.000 1.274 -2 A CA 0.000 52.093 52.037 0.094 0.000 0.836 -2 A CB 0.000 19.018 19.000 0.031 0.000 0.831 -1 Y N -0.228 120.103 120.300 0.052 0.000 2.602 -1 Y HA 0.802 5.349 4.550 -0.004 0.000 0.342 -1 Y C -0.436 175.506 175.900 0.070 0.000 1.029 -1 Y CA -1.667 56.465 58.100 0.052 0.000 1.080 -1 Y CB 1.147 39.633 38.460 0.044 0.000 1.284 -1 Y HN 0.483 nan 8.280 nan 0.000 0.485 0 V N 3.205 123.238 119.914 0.198 0.000 2.439 0 V HA 0.129 4.247 4.120 -0.004 0.000 0.271 0 V C -0.301 175.894 176.094 0.168 0.000 1.040 0 V CA -0.062 62.316 62.300 0.130 0.000 1.002 0 V CB 0.260 32.169 31.823 0.143 0.000 1.000 0 V HN 0.761 nan 8.190 nan 0.000 0.477 1 Q N 2.874 122.712 119.800 0.063 0.000 2.282 1 Q HA 0.718 5.056 4.340 -0.004 0.000 0.260 1 Q C 0.273 176.428 176.000 0.259 0.000 0.964 1 Q CA -0.268 55.607 55.803 0.120 0.000 0.880 1 Q CB 2.293 31.081 28.738 0.084 0.000 1.286 1 Q HN 0.905 nan 8.270 nan 0.000 0.445 2 G N 1.662 110.531 108.800 0.115 0.000 2.766 2 G HA2 0.620 4.578 3.960 -0.004 0.000 0.288 2 G HA3 0.620 4.578 3.960 -0.004 0.000 0.288 2 G C -2.856 171.480 174.900 -0.939 0.000 1.408 2 G CA -1.227 43.803 45.100 -0.118 0.000 0.852 2 G HN 0.372 nan 8.290 nan 0.000 0.487 3 P HA 0.256 nan 4.420 nan 0.000 0.272 3 P C -2.392 174.364 177.300 -0.906 0.000 1.223 3 P CA -0.850 61.169 63.100 -1.803 0.000 0.784 3 P CB 0.271 31.289 31.700 -1.136 0.000 0.923 4 P HA 0.002 nan 4.420 nan 0.000 0.269 4 P C 0.133 177.309 177.300 -0.207 0.000 1.215 4 P CA 0.017 62.902 63.100 -0.359 0.000 0.780 4 P CB 0.329 31.874 31.700 -0.258 0.000 0.898 5 S N 2.700 118.344 115.700 -0.093 0.000 2.546 5 S HA 0.071 4.538 4.470 -0.004 0.000 0.290 5 S C -0.986 173.612 174.600 -0.003 0.000 1.290 5 S CA -0.957 57.247 58.200 0.006 0.000 1.069 5 S CB -0.320 62.923 63.200 0.071 0.000 0.846 5 S HN 0.339 nan 8.310 nan 0.000 0.495 6 P HA 0.149 nan 4.420 nan 0.000 0.233 6 P C 1.103 178.345 177.300 -0.098 0.000 1.167 6 P CA 1.114 64.205 63.100 -0.015 0.000 0.770 6 P CB -0.509 31.212 31.700 0.036 0.000 0.837 7 G N -1.035 107.656 108.800 -0.182 0.000 2.184 7 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.264 7 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.264 7 G C -0.197 174.512 174.900 -0.318 0.000 0.975 7 G CA 0.526 45.524 45.100 -0.171 0.000 0.642 7 G HN 0.539 nan 8.290 nan 0.000 0.536 8 Y N -0.802 119.026 120.300 -0.785 0.000 2.552 8 Y HA 0.602 5.149 4.550 -0.004 0.000 0.337 8 Y C -1.428 173.910 175.900 -0.936 0.000 1.094 8 Y CA -2.190 55.472 58.100 -0.730 0.000 1.028 8 Y CB 1.166 39.443 38.460 -0.305 0.000 1.321 8 Y HN 0.157 nan 8.280 nan 0.000 0.456 9 Y N 6.686 126.449 120.300 -0.896 0.000 2.748 9 Y HA 0.359 4.906 4.550 -0.004 0.000 0.359 9 Y C -2.132 173.278 175.900 -0.817 0.000 1.030 9 Y CA -2.241 55.490 58.100 -0.616 0.000 1.169 9 Y CB 1.033 39.281 38.460 -0.354 0.000 1.127 9 Y HN 0.477 nan 8.280 nan 0.000 0.644 10 P HA -0.279 nan 4.420 nan 0.000 0.216 10 P C 1.842 178.796 177.300 -0.576 0.000 1.157 10 P CA 2.548 65.255 63.100 -0.656 0.000 0.880 10 P CB 0.221 31.518 31.700 -0.671 0.000 0.791 11 S N -0.487 114.968 115.700 -0.408 0.000 2.400 11 S HA -0.184 4.284 4.470 -0.004 0.000 0.232 11 S C 2.083 176.571 174.600 -0.187 0.000 1.025 11 S CA 1.810 59.869 58.200 -0.234 0.000 0.993 11 S CB -1.705 61.477 63.200 -0.030 0.000 0.808 11 S HN 0.306 nan 8.310 nan 0.000 0.478 12 S N 0.573 116.161 115.700 -0.188 0.000 2.481 12 S HA 0.048 4.516 4.470 -0.004 0.000 0.231 12 S C 1.741 176.255 174.600 -0.143 0.000 0.996 12 S CA 0.320 58.431 58.200 -0.147 0.000 0.942 12 S CB -0.331 62.788 63.200 -0.135 0.000 0.768 12 S HN 0.470 nan 8.310 nan 0.000 0.520 13 Q N 0.343 120.027 119.800 -0.192 0.000 2.319 13 Q HA 0.442 4.780 4.340 -0.004 0.000 0.202 13 Q C -0.047 175.879 176.000 -0.123 0.000 0.896 13 Q CA 0.170 55.890 55.803 -0.139 0.000 0.942 13 Q CB 0.317 28.978 28.738 -0.128 0.000 1.083 13 Q HN 0.627 nan 8.270 nan 0.000 0.510 14 I N 1.147 121.626 120.570 -0.152 0.000 2.404 14 I HA 0.173 4.340 4.170 -0.004 0.000 0.293 14 I C 0.051 176.144 176.117 -0.041 0.000 0.992 14 I CA -0.585 60.651 61.300 -0.107 0.000 1.149 14 I CB 1.965 39.862 38.000 -0.172 0.000 1.315 14 I HN -0.253 nan 8.210 nan 0.000 0.446 15 T N 4.296 118.846 114.554 -0.006 0.000 2.902 15 T HA 0.048 4.396 4.350 -0.004 0.000 0.301 15 T C 0.391 175.123 174.700 0.054 0.000 1.012 15 T CA -0.100 62.011 62.100 0.017 0.000 1.151 15 T CB 0.267 69.150 68.868 0.025 0.000 0.946 15 T HN 0.528 nan 8.240 nan 0.000 0.542 16 S N 2.878 118.607 115.700 0.049 0.000 2.549 16 S HA 0.422 4.890 4.470 -0.004 0.000 0.279 16 S C 0.116 174.789 174.600 0.122 0.000 1.321 16 S CA -0.825 57.426 58.200 0.085 0.000 1.054 16 S CB -0.081 63.142 63.200 0.039 0.000 0.899 16 S HN 0.542 nan 8.310 nan 0.000 0.497 17 L N 0.772 122.118 121.223 0.205 0.000 2.323 17 L HA 0.982 5.320 4.340 -0.004 0.000 0.265 17 L C 0.341 177.404 176.870 0.322 0.000 1.012 17 L CA -0.983 53.985 54.840 0.213 0.000 0.820 17 L CB 0.634 42.803 42.059 0.184 0.000 1.334 17 L HN 0.556 nan 8.230 nan 0.000 0.427 18 G N -0.447 108.500 108.800 0.245 0.000 2.507 18 G HA2 0.266 4.224 3.960 -0.004 0.000 0.271 18 G HA3 0.266 4.224 3.960 -0.004 0.000 0.271 18 G C 0.148 175.198 174.900 0.249 0.000 1.189 18 G CA -0.333 44.944 45.100 0.295 0.000 0.859 18 G HN 0.799 nan 8.290 nan 0.000 0.542 19 F N 0.670 120.664 119.950 0.073 0.000 2.087 19 F HA -0.217 4.308 4.527 -0.004 0.000 0.299 19 F C 2.113 177.850 175.800 -0.105 0.000 1.100 19 F CA 2.452 60.282 58.000 -0.283 0.000 1.226 19 F CB 0.218 39.085 39.000 -0.223 0.000 0.983 19 F HN 0.399 nan 8.300 nan 0.000 0.479 20 D N -0.288 120.157 120.400 0.074 0.000 2.310 20 D HA -0.144 4.494 4.640 -0.004 0.000 0.212 20 D C 2.098 178.352 176.300 -0.076 0.000 0.965 20 D CA 0.895 54.894 54.000 -0.002 0.000 0.879 20 D CB -0.334 40.538 40.800 0.120 0.000 0.921 20 D HN 0.562 nan 8.370 nan 0.000 0.510 21 Q N -0.421 119.350 119.800 -0.049 0.000 2.297 21 Q HA 0.017 4.355 4.340 -0.004 0.000 0.204 21 Q C 1.798 177.729 176.000 -0.115 0.000 0.962 21 Q CA 1.108 56.886 55.803 -0.042 0.000 0.879 21 Q CB 0.284 29.035 28.738 0.021 0.000 0.947 21 Q HN 0.247 nan 8.270 nan 0.000 0.462 22 G N -1.683 106.969 108.800 -0.246 0.000 2.801 22 G HA2 0.185 4.143 3.960 -0.004 0.000 0.213 22 G HA3 0.185 4.143 3.960 -0.004 0.000 0.213 22 G C -0.246 174.181 174.900 -0.788 0.000 1.052 22 G CA -0.100 44.725 45.100 -0.458 0.000 0.868 22 G HN 0.086 nan 8.290 nan 0.000 0.589 23 Y N -0.181 119.771 120.300 -0.581 0.000 2.615 23 Y HA 0.657 5.205 4.550 -0.004 0.000 0.341 23 Y C -0.110 175.382 175.900 -0.679 0.000 1.089 23 Y CA -0.816 56.857 58.100 -0.711 0.000 1.049 23 Y CB 2.216 39.923 38.460 -1.254 0.000 1.296 23 Y HN -0.056 nan 8.280 nan 0.000 0.470 24 T N 0.052 114.562 114.554 -0.073 0.000 2.864 24 T HA 0.229 4.577 4.350 -0.004 0.000 0.299 24 T C -1.138 173.766 174.700 0.340 0.000 1.166 24 T CA -1.183 60.996 62.100 0.132 0.000 1.007 24 T CB 1.661 70.571 68.868 0.070 0.000 1.219 24 T HN 0.531 nan 8.240 nan 0.000 0.506 25 N N 0.488 119.384 118.700 0.327 0.000 2.454 25 N HA 0.143 4.880 4.740 -0.004 0.000 0.254 25 N C 0.517 176.150 175.510 0.205 0.000 1.228 25 N CA -0.173 53.036 53.050 0.265 0.000 0.900 25 N CB 0.544 39.113 38.487 0.137 0.000 1.089 25 N HN 0.546 nan 8.380 nan 0.000 0.449 26 L N 4.133 125.501 121.223 0.242 0.000 2.347 26 L HA 0.480 4.817 4.340 -0.004 0.000 0.196 26 L C -0.492 176.563 176.870 0.308 0.000 1.072 26 L CA 0.885 55.878 54.840 0.256 0.000 0.817 26 L CB -0.103 42.171 42.059 0.358 0.000 1.029 26 L HN 0.746 nan 8.230 nan 0.000 0.478 27 W N -1.508 119.805 121.300 0.022 0.000 3.137 27 W HA 0.536 5.194 4.660 -0.003 0.000 0.324 27 W C 0.254 176.758 176.519 -0.025 0.000 1.253 27 W CA -1.172 56.163 57.345 -0.017 0.000 1.183 27 W CB 0.114 29.552 29.460 -0.036 0.000 1.424 27 W HN 0.365 nan 8.180 nan 0.000 0.566 28 G N 3.143 111.877 108.800 -0.110 0.000 2.359 28 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.298 28 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.298 28 G C -0.993 173.707 174.900 -0.333 0.000 1.030 28 G CA 0.065 44.946 45.100 -0.365 0.000 1.149 28 G HN 0.498 nan 8.290 nan 0.000 0.512 29 P HA -0.175 nan 4.420 nan 0.000 0.218 29 P C 1.893 179.103 177.300 -0.151 0.000 1.149 29 P CA 1.593 64.617 63.100 -0.127 0.000 0.817 29 P CB 0.115 31.786 31.700 -0.048 0.000 0.785 30 Q N -0.466 119.228 119.800 -0.176 0.000 2.437 30 Q HA -0.164 4.174 4.340 -0.004 0.000 0.210 30 Q C 0.324 176.239 176.000 -0.142 0.000 0.972 30 Q CA 1.513 57.251 55.803 -0.109 0.000 0.903 30 Q CB -1.069 27.616 28.738 -0.089 0.000 0.967 30 Q HN 0.373 nan 8.270 nan 0.000 0.486 31 H N 0.403 119.059 119.070 -0.690 0.000 2.472 31 H HA 0.408 4.962 4.556 -0.003 0.000 0.287 31 H C -0.770 173.819 175.328 -1.232 0.000 1.112 31 H CA -0.210 54.868 56.048 -1.618 0.000 1.021 31 H CB 0.332 29.249 29.762 -1.408 0.000 1.635 31 H HN 0.360 nan 8.280 nan 0.000 0.559 32 Q N 0.833 120.352 119.800 -0.467 0.000 2.321 32 Q HA 0.453 4.791 4.340 -0.004 0.000 0.270 32 Q C -1.012 174.986 176.000 -0.004 0.000 1.032 32 Q CA -0.887 54.804 55.803 -0.187 0.000 0.784 32 Q CB 2.129 30.756 28.738 -0.185 0.000 1.264 32 Q HN 0.262 nan 8.270 nan 0.000 0.448 33 R N 2.969 123.528 120.500 0.098 0.000 2.575 33 R HA 0.586 4.924 4.340 -0.004 0.000 0.293 33 R C -1.827 174.457 176.300 -0.025 0.000 0.983 33 R CA -0.489 55.671 56.100 0.100 0.000 0.887 33 R CB 1.973 32.411 30.300 0.230 0.000 1.184 33 R HN 0.444 nan 8.270 nan 0.000 0.445 34 V N 4.127 124.011 119.914 -0.049 0.000 2.409 34 V HA 0.367 4.485 4.120 -0.004 0.000 0.291 34 V C -0.787 175.320 176.094 0.022 0.000 1.020 34 V CA -0.654 61.614 62.300 -0.054 0.000 0.848 34 V CB 1.773 33.556 31.823 -0.067 0.000 0.990 34 V HN 0.759 nan 8.190 nan 0.000 0.430 35 D N 4.763 125.187 120.400 0.040 0.000 2.469 35 D HA 0.316 4.954 4.640 -0.004 0.000 0.251 35 D C -0.090 176.241 176.300 0.051 0.000 1.173 35 D CA -0.234 53.791 54.000 0.043 0.000 0.882 35 D CB 1.677 42.498 40.800 0.035 0.000 1.129 35 D HN 0.654 nan 8.370 nan 0.000 0.549 36 Q N 0.822 120.654 119.800 0.053 0.000 2.451 36 Q HA -0.259 4.079 4.340 -0.004 0.000 0.305 36 Q C 0.991 177.040 176.000 0.082 0.000 1.345 36 Q CA 0.674 56.510 55.803 0.055 0.000 0.854 36 Q CB -1.472 27.286 28.738 0.033 0.000 1.162 36 Q HN 1.010 nan 8.270 nan 0.000 0.440 37 G N -1.593 107.280 108.800 0.121 0.000 2.234 37 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.260 37 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.260 37 G C 0.183 175.241 174.900 0.264 0.000 0.987 37 G CA 0.274 45.494 45.100 0.200 0.000 0.625 37 G HN 0.462 nan 8.290 nan 0.000 0.532 38 S N 0.833 116.629 115.700 0.159 0.000 2.499 38 S HA 0.652 5.119 4.470 -0.004 0.000 0.279 38 S C 0.058 174.738 174.600 0.133 0.000 1.219 38 S CA -0.553 57.736 58.200 0.148 0.000 1.062 38 S CB 1.771 65.002 63.200 0.051 0.000 0.978 38 S HN 0.462 nan 8.310 nan 0.000 0.489 39 L N 3.588 124.920 121.223 0.183 0.000 2.295 39 L HA 0.501 4.838 4.340 -0.004 0.000 0.285 39 L C -0.696 176.271 176.870 0.162 0.000 1.035 39 L CA -0.127 54.737 54.840 0.040 0.000 0.806 39 L CB 1.400 43.457 42.059 -0.002 0.000 1.214 39 L HN 0.585 nan 8.230 nan 0.000 0.426 40 T N 6.352 120.981 114.554 0.125 0.000 2.809 40 T HA 0.541 4.888 4.350 -0.004 0.000 0.284 40 T C -0.253 174.649 174.700 0.336 0.000 0.992 40 T CA -0.318 61.928 62.100 0.244 0.000 0.957 40 T CB 1.282 70.264 68.868 0.191 0.000 0.942 40 T HN 0.555 nan 8.240 nan 0.000 0.439 41 I N 0.229 121.037 120.570 0.397 0.000 2.689 41 I HA 1.009 5.177 4.170 -0.004 0.000 0.299 41 I C -1.412 174.991 176.117 0.476 0.000 1.059 41 I CA -1.389 60.108 61.300 0.329 0.000 1.055 41 I CB 2.170 40.291 38.000 0.202 0.000 1.243 41 I HN 0.846 nan 8.210 nan 0.000 0.425 42 W N 4.572 125.914 121.300 0.069 0.000 3.118 42 W HA 0.742 5.401 4.660 -0.003 0.000 0.328 42 W C -2.618 173.970 176.519 0.113 0.000 1.239 42 W CA -1.252 56.128 57.345 0.057 0.000 1.176 42 W CB 0.948 30.370 29.460 -0.063 0.000 1.433 42 W HN 0.621 nan 8.180 nan 0.000 0.562 43 L N 4.060 125.527 121.223 0.406 0.000 2.322 43 L HA 0.722 5.060 4.340 -0.004 0.000 0.281 43 L C -0.804 176.405 176.870 0.565 0.000 1.014 43 L CA -0.118 54.995 54.840 0.454 0.000 0.815 43 L CB 1.002 43.362 42.059 0.501 0.000 1.247 43 L HN 0.692 nan 8.230 nan 0.000 0.421 44 D N 1.028 121.766 120.400 0.563 0.000 2.867 44 D HA 0.276 4.914 4.640 -0.004 0.000 0.308 44 D C 0.426 177.013 176.300 0.478 0.000 1.202 44 D CA 0.145 54.501 54.000 0.593 0.000 1.035 44 D CB 0.608 41.640 40.800 0.386 0.000 1.427 44 D HN 0.364 nan 8.370 nan 0.000 0.570 45 S N -1.769 114.044 115.700 0.188 0.000 2.547 45 S HA -0.099 4.369 4.470 -0.004 0.000 0.235 45 S C 1.538 176.102 174.600 -0.060 0.000 0.980 45 S CA 1.546 59.575 58.200 -0.285 0.000 0.941 45 S CB -1.168 61.852 63.200 -0.300 0.000 0.763 45 S HN 0.718 nan 8.310 nan 0.000 0.532 46 T N -2.544 112.072 114.554 0.103 0.000 3.040 46 T HA 0.372 4.720 4.350 -0.004 0.000 0.252 46 T C 0.561 175.287 174.700 0.044 0.000 1.064 46 T CA 0.386 62.532 62.100 0.077 0.000 1.110 46 T CB 0.032 68.962 68.868 0.102 0.000 0.921 46 T HN 0.409 nan 8.240 nan 0.000 0.480 47 S N -1.451 114.314 115.700 0.109 0.000 2.680 47 S HA 0.550 5.018 4.470 -0.004 0.000 0.284 47 S C -0.144 174.556 174.600 0.166 0.000 1.055 47 S CA -0.387 57.840 58.200 0.044 0.000 0.849 47 S CB 0.758 63.782 63.200 -0.295 0.000 1.068 47 S HN 0.697 nan 8.310 nan 0.000 0.453 48 G N 1.053 109.943 108.800 0.150 0.000 2.543 48 G HA2 0.731 4.689 3.960 -0.004 0.000 0.267 48 G HA3 0.731 4.689 3.960 -0.004 0.000 0.267 48 G C -0.379 173.974 174.900 -0.911 0.000 1.406 48 G CA -0.056 44.997 45.100 -0.078 0.000 1.048 48 G HN 1.119 nan 8.290 nan 0.000 0.548 49 S N -2.784 112.263 115.700 -1.089 0.000 2.565 49 S HA 0.742 5.210 4.470 -0.004 0.000 0.269 49 S C -0.468 173.588 174.600 -0.905 0.000 1.153 49 S CA 0.157 57.597 58.200 -1.267 0.000 0.835 49 S CB 1.511 64.360 63.200 -0.584 0.000 1.122 49 S HN 1.675 nan 8.310 nan 0.000 0.462 50 G N 1.412 109.731 108.800 -0.803 0.000 2.646 50 G HA2 0.713 4.671 3.960 -0.004 0.000 0.291 50 G HA3 0.713 4.671 3.960 -0.004 0.000 0.291 50 G C -1.644 173.374 174.900 0.195 0.000 1.445 50 G CA -0.601 44.499 45.100 0.001 0.000 0.814 50 G HN 0.993 nan 8.290 nan 0.000 0.495 51 F N -0.979 119.085 119.950 0.190 0.000 2.620 51 F HA 0.931 5.455 4.527 -0.003 0.000 0.320 51 F C -0.532 175.393 175.800 0.209 0.000 1.069 51 F CA -1.422 56.706 58.000 0.212 0.000 0.953 51 F CB 2.484 41.656 39.000 0.286 0.000 1.322 51 F HN 0.612 nan 8.300 nan 0.000 0.479 52 K N 1.015 121.629 120.400 0.357 0.000 2.502 52 K HA 0.512 4.830 4.320 -0.004 0.000 0.257 52 K C -1.073 175.637 176.600 0.184 0.000 0.938 52 K CA -0.731 55.579 56.287 0.038 0.000 0.819 52 K CB 2.226 34.668 32.500 -0.097 0.000 1.333 52 K HN 1.016 nan 8.250 nan 0.000 0.434 53 S N 3.006 118.747 115.700 0.067 0.000 2.560 53 S HA 0.096 4.563 4.470 -0.004 0.000 0.284 53 S C 1.483 176.111 174.600 0.046 0.000 1.327 53 S CA -0.467 57.700 58.200 -0.054 0.000 1.055 53 S CB 0.314 63.541 63.200 0.045 0.000 0.868 53 S HN 0.614 nan 8.310 nan 0.000 0.506 54 I N 1.351 121.880 120.570 -0.069 0.000 2.286 54 I HA -0.133 4.035 4.170 -0.004 0.000 0.248 54 I C 1.030 177.224 176.117 0.129 0.000 1.115 54 I CA 0.931 62.238 61.300 0.011 0.000 1.392 54 I CB -0.283 37.675 38.000 -0.070 0.000 1.065 54 I HN 0.629 nan 8.210 nan 0.000 0.418 55 N N 0.837 119.536 118.700 -0.002 0.000 2.404 55 N HA 0.355 5.092 4.740 -0.004 0.000 0.297 55 N C -0.413 174.712 175.510 -0.642 0.000 1.163 55 N CA -0.554 52.315 53.050 -0.303 0.000 0.864 55 N CB 1.655 39.814 38.487 -0.546 0.000 1.247 55 N HN 0.026 nan 8.380 nan 0.000 0.510 56 R N 0.931 120.794 120.500 -1.061 0.000 2.457 56 R HA 0.369 4.707 4.340 -0.004 0.000 0.284 56 R C -0.992 174.814 176.300 -0.823 0.000 1.024 56 R CA -0.305 55.066 56.100 -1.215 0.000 1.025 56 R CB 0.725 30.265 30.300 -1.268 0.000 1.063 56 R HN 0.520 nan 8.270 nan 0.000 0.493 57 Y N 0.637 120.814 120.300 -0.206 0.000 2.485 57 Y HA 0.269 4.817 4.550 -0.004 0.000 0.345 57 Y C 1.150 177.167 175.900 0.195 0.000 0.998 57 Y CA -0.808 57.343 58.100 0.086 0.000 1.059 57 Y CB 1.791 40.473 38.460 0.368 0.000 1.234 57 Y HN 0.530 nan 8.280 nan 0.000 0.461 58 R N -0.282 120.374 120.500 0.260 0.000 2.308 58 R HA 0.413 4.751 4.340 -0.004 0.000 0.202 58 R C -0.418 175.659 176.300 -0.372 0.000 0.898 58 R CA 0.481 56.614 56.100 0.054 0.000 1.046 58 R CB 0.450 30.745 30.300 -0.009 0.000 1.026 58 R HN 0.517 nan 8.270 nan 0.000 0.512 59 S N -1.589 114.043 115.700 -0.113 0.000 2.611 59 S HA 0.729 5.197 4.470 -0.004 0.000 0.270 59 S C -0.552 174.093 174.600 0.074 0.000 1.131 59 S CA -0.394 57.634 58.200 -0.286 0.000 0.826 59 S CB 1.575 64.559 63.200 -0.359 0.000 1.095 59 S HN 0.505 nan 8.310 nan 0.000 0.461 60 G N -0.171 108.597 108.800 -0.052 0.000 2.337 60 G HA2 0.382 4.340 3.960 -0.004 0.000 0.298 60 G HA3 0.382 4.340 3.960 -0.004 0.000 0.298 60 G C -2.291 172.390 174.900 -0.364 0.000 1.335 60 G CA -0.703 44.163 45.100 -0.390 0.000 0.875 60 G HN 1.505 nan 8.290 nan 0.000 0.579 61 Y N 0.374 120.434 120.300 -0.400 0.000 2.335 61 Y HA 0.736 5.284 4.550 -0.003 0.000 0.339 61 Y C -1.002 174.693 175.900 -0.342 0.000 0.987 61 Y CA -1.065 57.010 58.100 -0.042 0.000 1.140 61 Y CB 0.851 39.394 38.460 0.139 0.000 1.173 61 Y HN 0.350 nan 8.280 nan 0.000 0.486 62 F N 5.121 125.057 119.950 -0.023 0.000 2.445 62 F HA 0.687 5.212 4.527 -0.003 0.000 0.348 62 F C 0.434 176.372 175.800 0.230 0.000 1.125 62 F CA -0.707 57.404 58.000 0.184 0.000 0.983 62 F CB 1.719 40.841 39.000 0.204 0.000 1.198 62 F HN 0.657 nan 8.300 nan 0.000 0.436 63 G N 1.136 110.173 108.800 0.395 0.000 2.672 63 G HA2 0.864 4.822 3.960 -0.004 0.000 0.292 63 G HA3 0.864 4.822 3.960 -0.004 0.000 0.292 63 G C -1.996 172.948 174.900 0.073 0.000 1.375 63 G CA -1.017 44.182 45.100 0.165 0.000 0.890 63 G HN 0.868 nan 8.290 nan 0.000 0.476 64 A N 0.114 122.845 122.820 -0.148 0.000 2.604 64 A HA 0.699 5.017 4.320 -0.004 0.000 0.295 64 A C -0.811 176.729 177.584 -0.072 0.000 1.067 64 A CA -0.837 51.083 52.037 -0.194 0.000 0.683 64 A CB 1.058 19.865 19.000 -0.323 0.000 1.281 64 A HN 0.652 nan 8.150 nan 0.000 0.407 65 N N 0.569 119.202 118.700 -0.111 0.000 2.458 65 N HA 0.541 5.279 4.740 -0.004 0.000 0.270 65 N C -1.015 174.571 175.510 0.127 0.000 1.102 65 N CA 0.086 53.142 53.050 0.009 0.000 0.967 65 N CB 0.715 39.153 38.487 -0.083 0.000 1.078 65 N HN 0.509 nan 8.380 nan 0.000 0.471 66 I N 1.659 122.351 120.570 0.204 0.000 2.545 66 I HA 0.323 4.491 4.170 -0.004 0.000 0.292 66 I C -0.358 175.661 176.117 -0.164 0.000 1.040 66 I CA -0.752 60.511 61.300 -0.063 0.000 1.068 66 I CB 2.236 40.084 38.000 -0.253 0.000 1.251 66 I HN 0.324 nan 8.210 nan 0.000 0.424 67 K N 6.442 126.547 120.400 -0.491 0.000 2.345 67 K HA 0.693 5.011 4.320 -0.004 0.000 0.255 67 K C -1.477 174.828 176.600 -0.491 0.000 0.934 67 K CA -0.545 55.396 56.287 -0.577 0.000 0.801 67 K CB 1.697 33.589 32.500 -1.015 0.000 1.137 67 K HN 0.552 nan 8.250 nan 0.000 0.424 68 L N 2.219 123.163 121.223 -0.465 0.000 2.365 68 L HA 0.429 4.767 4.340 -0.004 0.000 0.267 68 L C 0.052 176.795 176.870 -0.213 0.000 1.033 68 L CA -1.056 53.522 54.840 -0.437 0.000 0.802 68 L CB 1.459 43.032 42.059 -0.810 0.000 1.267 68 L HN 0.665 nan 8.230 nan 0.000 0.457 69 Q N 0.625 120.391 119.800 -0.057 0.000 2.241 69 Q HA 0.328 4.666 4.340 -0.004 0.000 0.254 69 Q C -0.403 175.672 176.000 0.124 0.000 0.917 69 Q CA -0.616 55.212 55.803 0.042 0.000 0.919 69 Q CB 1.699 30.502 28.738 0.108 0.000 1.237 69 Q HN 0.740 nan 8.270 nan 0.000 0.434 70 S N 2.484 118.222 115.700 0.063 0.000 2.655 70 S HA 0.843 5.311 4.470 -0.004 0.000 0.265 70 S C 0.637 175.245 174.600 0.013 0.000 1.240 70 S CA 0.007 58.237 58.200 0.051 0.000 0.986 70 S CB 0.972 64.180 63.200 0.015 0.000 0.985 70 S HN 1.257 nan 8.310 nan 0.000 0.562 71 G N 0.129 108.903 108.800 -0.043 0.000 2.584 71 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.229 71 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.229 71 G C -0.607 174.193 174.900 -0.167 0.000 1.320 71 G CA -0.050 44.996 45.100 -0.090 0.000 0.891 71 G HN 1.354 nan 8.290 nan 0.000 0.573 72 Y N 2.137 122.190 120.300 -0.411 0.000 2.480 72 Y HA 0.441 4.988 4.550 -0.004 0.000 0.341 72 Y C 1.684 177.450 175.900 -0.222 0.000 1.031 72 Y CA 1.313 59.121 58.100 -0.487 0.000 1.295 72 Y CB 0.834 38.685 38.460 -1.016 0.000 1.162 72 Y HN 0.919 nan 8.280 nan 0.000 0.523 73 T N 2.200 116.474 114.554 -0.466 0.000 3.337 73 T HA 0.518 4.866 4.350 -0.004 0.000 0.299 73 T C 0.315 174.648 174.700 -0.612 0.000 0.998 73 T CA -0.101 61.785 62.100 -0.355 0.000 0.948 73 T CB -0.449 68.314 68.868 -0.175 0.000 1.170 73 T HN 0.712 nan 8.240 nan 0.000 0.508 74 A N 0.514 122.798 122.820 -0.893 0.000 2.531 74 A HA 0.543 4.861 4.320 -0.004 0.000 0.236 74 A C 1.795 179.100 177.584 -0.464 0.000 1.062 74 A CA 0.654 52.280 52.037 -0.684 0.000 0.760 74 A CB -0.967 17.596 19.000 -0.729 0.000 0.995 74 A HN 1.674 nan 8.150 nan 0.000 0.501 75 G N 0.014 108.562 108.800 -0.421 0.000 2.267 75 G HA2 -0.107 3.851 3.960 -0.004 0.000 0.257 75 G HA3 -0.107 3.851 3.960 -0.004 0.000 0.257 75 G C 0.638 175.199 174.900 -0.564 0.000 0.998 75 G CA 0.831 45.669 45.100 -0.437 0.000 0.620 75 G HN 2.388 nan 8.290 nan 0.000 0.529 76 V N 0.865 120.438 119.914 -0.569 0.000 2.472 76 V HA 0.805 4.923 4.120 -0.004 0.000 0.290 76 V C 0.216 176.046 176.094 -0.440 0.000 1.037 76 V CA -1.203 60.771 62.300 -0.542 0.000 0.908 76 V CB 1.445 32.931 31.823 -0.562 0.000 0.985 76 V HN 0.332 nan 8.190 nan 0.000 0.454 77 I N 5.215 125.465 120.570 -0.534 0.000 2.377 77 I HA 0.430 4.598 4.170 -0.004 0.000 0.293 77 I C 0.103 176.247 176.117 0.044 0.000 0.987 77 I CA -0.295 60.814 61.300 -0.318 0.000 1.185 77 I CB 2.148 39.826 38.000 -0.536 0.000 1.341 77 I HN 0.651 nan 8.210 nan 0.000 0.455 78 T N 4.460 119.147 114.554 0.222 0.000 2.771 78 T HA 0.470 4.818 4.350 -0.004 0.000 0.281 78 T C -0.144 174.875 174.700 0.532 0.000 0.982 78 T CA -0.635 61.702 62.100 0.393 0.000 0.978 78 T CB 1.202 70.228 68.868 0.264 0.000 0.930 78 T HN 0.725 nan 8.240 nan 0.000 0.447 79 S N 2.338 118.416 115.700 0.631 0.000 2.599 79 S HA 0.862 5.330 4.470 -0.004 0.000 0.287 79 S C -1.392 173.685 174.600 0.794 0.000 1.105 79 S CA -0.926 57.644 58.200 0.616 0.000 0.899 79 S CB 1.838 65.387 63.200 0.582 0.000 1.100 79 S HN 0.561 nan 8.310 nan 0.000 0.482 80 F N 2.601 122.871 119.950 0.533 0.000 2.653 80 F HA 0.676 5.201 4.527 -0.003 0.000 0.327 80 F C -1.656 174.421 175.800 0.462 0.000 1.195 80 F CA -0.577 57.717 58.000 0.491 0.000 0.993 80 F CB 1.287 40.611 39.000 0.539 0.000 1.259 80 F HN 0.872 nan 8.300 nan 0.000 0.478 81 Y N 4.909 125.045 120.300 -0.273 0.000 2.656 81 Y HA 0.752 5.300 4.550 -0.004 0.000 0.334 81 Y C -2.478 173.309 175.900 -0.189 0.000 1.179 81 Y CA -1.787 56.226 58.100 -0.145 0.000 1.050 81 Y CB 1.041 39.513 38.460 0.021 0.000 1.308 81 Y HN 0.378 nan 8.280 nan 0.000 0.456 82 L N 2.630 123.826 121.223 -0.045 0.000 2.329 82 L HA 0.756 5.094 4.340 -0.004 0.000 0.279 82 L C -0.243 176.688 176.870 0.102 0.000 1.014 82 L CA -0.521 54.223 54.840 -0.160 0.000 0.814 82 L CB 1.536 43.328 42.059 -0.445 0.000 1.257 82 L HN 0.909 nan 8.230 nan 0.000 0.424 83 S N 1.678 117.514 115.700 0.226 0.000 2.565 83 S HA 0.516 4.984 4.470 -0.004 0.000 0.269 83 S C -0.663 174.156 174.600 0.365 0.000 1.153 83 S CA -0.586 57.793 58.200 0.299 0.000 0.835 83 S CB 1.495 64.865 63.200 0.283 0.000 1.122 83 S HN 0.771 nan 8.310 nan 0.000 0.462 84 N N 1.713 120.604 118.700 0.318 0.000 2.377 84 N HA 0.153 4.890 4.740 -0.004 0.000 0.259 84 N C 0.447 176.079 175.510 0.204 0.000 1.332 84 N CA -0.492 52.765 53.050 0.345 0.000 0.877 84 N CB -0.452 38.263 38.487 0.379 0.000 1.299 84 N HN 0.568 nan 8.380 nan 0.000 0.501 85 N N 0.970 119.660 118.700 -0.017 0.000 2.223 85 N HA -0.162 4.576 4.740 -0.004 0.000 0.185 85 N C 0.994 176.402 175.510 -0.171 0.000 1.016 85 N CA 1.097 53.979 53.050 -0.281 0.000 0.863 85 N CB 0.216 38.230 38.487 -0.789 0.000 0.983 85 N HN 0.460 nan 8.380 nan 0.000 0.429 86 Q N -0.175 119.540 119.800 -0.142 0.000 2.226 86 Q HA -0.114 4.224 4.340 -0.004 0.000 0.204 86 Q C 0.767 176.689 176.000 -0.130 0.000 0.975 86 Q CA 1.033 56.744 55.803 -0.154 0.000 0.866 86 Q CB 0.103 28.718 28.738 -0.205 0.000 0.915 86 Q HN 0.428 nan 8.270 nan 0.000 0.440 87 D N -0.828 119.489 120.400 -0.138 0.000 2.216 87 D HA -0.039 4.599 4.640 -0.004 0.000 0.208 87 D C 0.062 176.038 176.300 -0.540 0.000 0.960 87 D CA 0.997 54.767 54.000 -0.385 0.000 0.861 87 D CB 0.270 40.701 40.800 -0.615 0.000 0.985 87 D HN 0.280 nan 8.370 nan 0.000 0.493 88 Y N 0.723 121.069 120.300 0.076 0.000 2.495 88 Y HA 0.284 4.831 4.550 -0.004 0.000 0.362 88 Y C -2.281 173.653 175.900 0.056 0.000 0.956 88 Y CA -2.257 55.886 58.100 0.072 0.000 1.127 88 Y CB 1.025 39.546 38.460 0.103 0.000 1.173 88 Y HN -0.170 nan 8.280 nan 0.000 0.639 89 P HA 0.071 nan 4.420 nan 0.000 0.267 89 P C 1.052 178.392 177.300 0.068 0.000 1.209 89 P CA 1.407 64.515 63.100 0.013 0.000 0.763 89 P CB 1.381 33.052 31.700 -0.048 0.000 0.816 90 G N 2.781 111.638 108.800 0.094 0.000 2.199 90 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.254 90 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.254 90 G C 0.348 175.357 174.900 0.182 0.000 0.982 90 G CA 0.456 45.629 45.100 0.121 0.000 0.632 90 G HN 0.671 nan 8.290 nan 0.000 0.529 91 K N 0.810 121.330 120.400 0.201 0.000 3.333 91 K HA 0.223 4.540 4.320 -0.004 0.000 0.173 91 K C 0.148 176.844 176.600 0.160 0.000 1.138 91 K CA -0.505 55.875 56.287 0.155 0.000 0.771 91 K CB -0.079 32.488 32.500 0.112 0.000 0.982 91 K HN 0.646 nan 8.250 nan 0.000 0.572 92 H N -1.424 117.682 119.070 0.059 0.000 2.630 92 H HA 0.495 5.049 4.556 -0.004 0.000 0.343 92 H C -1.124 174.232 175.328 0.046 0.000 1.232 92 H CA -0.558 55.546 56.048 0.094 0.000 1.294 92 H CB 1.387 31.201 29.762 0.086 0.000 1.746 92 H HN 0.068 nan 8.280 nan 0.000 0.593 93 D N 0.262 120.701 120.400 0.065 0.000 2.252 93 D HA 0.357 4.995 4.640 -0.004 0.000 0.245 93 D C -0.452 175.880 176.300 0.053 0.000 1.009 93 D CA -0.415 53.557 54.000 -0.045 0.000 0.870 93 D CB 2.731 43.506 40.800 -0.041 0.000 1.251 93 D HN 0.657 nan 8.370 nan 0.000 0.460 94 E N 0.946 121.142 120.200 -0.006 0.000 2.363 94 E HA 0.470 4.818 4.350 -0.004 0.000 0.281 94 E C -1.638 174.947 176.600 -0.026 0.000 0.953 94 E CA -0.579 55.878 56.400 0.095 0.000 0.778 94 E CB 1.662 31.545 29.700 0.305 0.000 1.220 94 E HN 0.332 nan 8.360 nan 0.000 0.431 95 I N 3.422 123.967 120.570 -0.041 0.000 2.468 95 I HA 0.379 4.547 4.170 -0.004 0.000 0.285 95 I C -1.044 175.157 176.117 0.141 0.000 1.039 95 I CA -0.810 60.463 61.300 -0.044 0.000 1.074 95 I CB 1.688 39.554 38.000 -0.224 0.000 1.228 95 I HN 0.343 nan 8.210 nan 0.000 0.436 96 D N 7.414 127.934 120.400 0.200 0.000 2.350 96 D HA 0.578 5.216 4.640 -0.004 0.000 0.245 96 D C -0.495 175.950 176.300 0.242 0.000 1.036 96 D CA -0.248 53.879 54.000 0.213 0.000 0.848 96 D CB 3.203 44.059 40.800 0.094 0.000 1.307 96 D HN 0.304 nan 8.370 nan 0.000 0.469 97 I N 1.588 122.308 120.570 0.250 0.000 2.389 97 I HA 0.211 4.379 4.170 -0.004 0.000 0.288 97 I C -0.199 175.891 176.117 -0.046 0.000 0.999 97 I CA -0.459 60.883 61.300 0.070 0.000 1.129 97 I CB 1.447 39.549 38.000 0.170 0.000 1.288 97 I HN 0.075 nan 8.210 nan 0.000 0.444 98 E N 6.053 126.134 120.200 -0.199 0.000 2.218 98 E HA 0.406 4.754 4.350 -0.004 0.000 0.263 98 E C -1.440 174.970 176.600 -0.316 0.000 0.879 98 E CA -0.637 55.693 56.400 -0.118 0.000 0.762 98 E CB 2.174 31.929 29.700 0.092 0.000 1.166 98 E HN 0.309 nan 8.360 nan 0.000 0.415 99 F N 3.181 123.146 119.950 0.025 0.000 2.390 99 F HA 0.241 4.766 4.527 -0.004 0.000 0.361 99 F C 0.200 176.022 175.800 0.037 0.000 1.124 99 F CA -0.713 57.281 58.000 -0.010 0.000 1.149 99 F CB 0.408 39.312 39.000 -0.160 0.000 1.160 99 F HN 0.194 nan 8.300 nan 0.000 0.501 100 L N 4.301 125.623 121.223 0.165 0.000 2.278 100 L HA 0.374 4.712 4.340 -0.004 0.000 0.287 100 L C 1.075 177.930 176.870 -0.026 0.000 1.072 100 L CA -0.660 54.166 54.840 -0.022 0.000 0.819 100 L CB 0.232 42.244 42.059 -0.078 0.000 1.176 100 L HN 0.758 nan 8.230 nan 0.000 0.435 101 G N 2.048 110.755 108.800 -0.156 0.000 2.568 101 G HA2 0.219 4.177 3.960 -0.004 0.000 0.231 101 G HA3 0.219 4.177 3.960 -0.004 0.000 0.231 101 G C -0.052 174.531 174.900 -0.529 0.000 1.261 101 G CA 0.058 44.959 45.100 -0.332 0.000 0.855 101 G HN 0.574 nan 8.290 nan 0.000 0.576 102 T N -0.400 113.710 114.554 -0.740 0.000 2.696 102 T HA 0.621 4.969 4.350 -0.004 0.000 0.291 102 T C -0.352 173.882 174.700 -0.777 0.000 1.095 102 T CA -0.515 61.151 62.100 -0.722 0.000 1.026 102 T CB 1.046 69.450 68.868 -0.774 0.000 1.390 102 T HN 0.875 nan 8.240 nan 0.000 0.513 103 I N -0.280 119.874 120.570 -0.693 0.000 2.693 103 I HA 0.728 4.896 4.170 -0.004 0.000 0.303 103 I C -2.836 173.039 176.117 -0.402 0.000 1.025 103 I CA -3.202 57.718 61.300 -0.635 0.000 1.086 103 I CB 1.942 39.522 38.000 -0.701 0.000 1.268 103 I HN 0.337 nan 8.210 nan 0.000 0.440 104 P HA 0.151 nan 4.420 nan 0.000 0.264 104 P C 0.733 177.932 177.300 -0.168 0.000 1.193 104 P CA 1.025 64.016 63.100 -0.182 0.000 0.763 104 P CB 0.632 32.267 31.700 -0.110 0.000 0.810 105 G N 1.987 110.695 108.800 -0.153 0.000 2.194 105 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.236 105 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.236 105 G C -0.116 174.685 174.900 -0.165 0.000 0.987 105 G CA -0.270 44.750 45.100 -0.133 0.000 0.635 105 G HN 0.547 nan 8.290 nan 0.000 0.520 106 K N 1.417 121.683 120.400 -0.223 0.000 2.345 106 K HA 0.522 4.839 4.320 -0.004 0.000 0.255 106 K C -2.691 173.747 176.600 -0.270 0.000 0.934 106 K CA -1.910 54.231 56.287 -0.244 0.000 0.801 106 K CB 3.059 35.401 32.500 -0.263 0.000 1.137 106 K HN 0.071 nan 8.250 nan 0.000 0.424 107 P HA 0.059 nan 4.420 nan 0.000 0.276 107 P C -0.732 176.499 177.300 -0.115 0.000 1.244 107 P CA -0.324 62.636 63.100 -0.233 0.000 0.801 107 P CB 0.426 31.917 31.700 -0.348 0.000 1.006 108 Y N 0.093 120.351 120.300 -0.070 0.000 2.683 108 Y HA 0.026 4.574 4.550 -0.004 0.000 0.340 108 Y C 1.353 177.350 175.900 0.163 0.000 1.245 108 Y CA 1.372 59.474 58.100 0.004 0.000 1.485 108 Y CB 0.067 38.514 38.460 -0.021 0.000 1.328 108 Y HN 0.224 nan 8.280 nan 0.000 0.603 109 T N 5.339 120.066 114.554 0.288 0.000 2.794 109 T HA 0.381 4.728 4.350 -0.004 0.000 0.280 109 T C -0.808 173.969 174.700 0.128 0.000 0.987 109 T CA -0.730 61.465 62.100 0.158 0.000 0.993 109 T CB 0.601 69.486 68.868 0.029 0.000 0.939 109 T HN 0.472 nan 8.240 nan 0.000 0.449 110 L N 4.000 125.252 121.223 0.048 0.000 2.265 110 L HA 0.494 4.832 4.340 -0.004 0.000 0.289 110 L C -0.118 176.687 176.870 -0.109 0.000 1.033 110 L CA -0.575 54.211 54.840 -0.091 0.000 0.814 110 L CB 1.056 43.072 42.059 -0.072 0.000 1.203 110 L HN 0.632 nan 8.230 nan 0.000 0.423 111 Q N 3.633 123.351 119.800 -0.137 0.000 2.293 111 Q HA 0.429 4.767 4.340 -0.004 0.000 0.261 111 Q C -0.865 175.025 176.000 -0.184 0.000 0.960 111 Q CA -0.688 55.055 55.803 -0.100 0.000 0.882 111 Q CB 1.601 30.335 28.738 -0.007 0.000 1.275 111 Q HN 0.720 nan 8.270 nan 0.000 0.445 112 T N 1.240 115.631 114.554 -0.273 0.000 2.895 112 T HA 0.634 4.982 4.350 -0.004 0.000 0.283 112 T C -0.439 174.032 174.700 -0.381 0.000 1.014 112 T CA -0.808 60.988 62.100 -0.506 0.000 1.037 112 T CB 1.505 69.688 68.868 -1.143 0.000 1.006 112 T HN 0.559 nan 8.240 nan 0.000 0.468 113 N N 0.246 118.743 118.700 -0.339 0.000 2.484 113 N HA 0.581 5.319 4.740 -0.004 0.000 0.269 113 N C -2.019 173.233 175.510 -0.431 0.000 1.237 113 N CA -0.592 52.210 53.050 -0.414 0.000 0.838 113 N CB 2.491 40.734 38.487 -0.407 0.000 1.593 113 N HN 0.615 nan 8.380 nan 0.000 0.485 114 V N 2.277 121.741 119.914 -0.750 0.000 2.623 114 V HA 0.605 4.723 4.120 -0.004 0.000 0.304 114 V C -1.148 174.394 176.094 -0.921 0.000 1.054 114 V CA -0.596 61.285 62.300 -0.699 0.000 0.882 114 V CB 1.355 32.701 31.823 -0.794 0.000 1.002 114 V HN 0.512 nan 8.190 nan 0.000 0.424 115 F N 4.554 124.332 119.950 -0.287 0.000 2.532 115 F HA 0.811 5.336 4.527 -0.003 0.000 0.321 115 F C -0.356 175.281 175.800 -0.272 0.000 1.089 115 F CA -0.813 57.013 58.000 -0.291 0.000 0.926 115 F CB 2.129 40.918 39.000 -0.352 0.000 1.168 115 F HN 0.241 nan 8.300 nan 0.000 0.459 116 I N 1.729 122.285 120.570 -0.025 0.000 2.533 116 I HA 0.272 4.440 4.170 -0.004 0.000 0.290 116 I C -0.518 175.574 176.117 -0.042 0.000 1.056 116 I CA -0.856 60.418 61.300 -0.044 0.000 1.057 116 I CB 1.794 39.797 38.000 0.005 0.000 1.240 116 I HN 0.537 nan 8.210 nan 0.000 0.423 117 E N 4.783 124.951 120.200 -0.054 0.000 2.149 117 E HA -0.285 4.062 4.350 -0.004 0.000 0.191 117 E C 1.113 177.701 176.600 -0.020 0.000 1.384 117 E CA 1.082 57.459 56.400 -0.038 0.000 0.698 117 E CB -1.145 28.546 29.700 -0.015 0.000 1.086 117 E HN 1.247 nan 8.360 nan 0.000 0.338 118 G N -0.475 108.286 108.800 -0.065 0.000 2.175 118 G HA2 -0.404 3.553 3.960 -0.004 0.000 0.244 118 G HA3 -0.404 3.553 3.960 -0.004 0.000 0.244 118 G C 0.959 175.760 174.900 -0.164 0.000 0.982 118 G CA 1.037 46.115 45.100 -0.036 0.000 0.641 118 G HN 0.852 nan 8.290 nan 0.000 0.527 119 S N -0.224 115.398 115.700 -0.130 0.000 2.474 119 S HA 0.291 4.759 4.470 -0.004 0.000 0.235 119 S C 1.952 176.480 174.600 -0.121 0.000 0.997 119 S CA 1.586 59.728 58.200 -0.097 0.000 0.949 119 S CB 0.045 63.257 63.200 0.020 0.000 0.766 119 S HN 1.612 nan 8.310 nan 0.000 0.517 120 G N -0.099 108.470 108.800 -0.384 0.000 3.453 120 G HA2 0.258 4.216 3.960 -0.004 0.000 0.263 120 G HA3 0.258 4.216 3.960 -0.004 0.000 0.263 120 G C 0.428 174.940 174.900 -0.647 0.000 1.060 120 G CA -0.177 44.318 45.100 -1.009 0.000 0.793 120 G HN 0.346 nan 8.290 nan 0.000 0.532 121 D N 0.342 120.513 120.400 -0.382 0.000 2.458 121 D HA 0.028 4.666 4.640 -0.004 0.000 0.252 121 D C 1.933 178.165 176.300 -0.113 0.000 1.221 121 D CA 0.847 54.763 54.000 -0.140 0.000 0.985 121 D CB 0.003 40.855 40.800 0.087 0.000 1.050 121 D HN 0.388 nan 8.370 nan 0.000 0.411 122 Y N 0.207 120.449 120.300 -0.097 0.000 2.239 122 Y HA 0.228 4.777 4.550 -0.002 0.000 0.293 122 Y C 0.841 176.696 175.900 -0.076 0.000 1.126 122 Y CA -0.073 57.982 58.100 -0.076 0.000 1.128 122 Y CB -0.290 38.139 38.460 -0.052 0.000 1.066 122 Y HN -0.195 nan 8.280 nan 0.000 0.516 123 N N 1.056 119.376 118.700 -0.634 0.000 2.621 123 N HA 0.243 4.981 4.740 -0.004 0.000 0.237 123 N C -1.664 173.613 175.510 -0.388 0.000 0.997 123 N CA -0.603 52.226 53.050 -0.369 0.000 0.918 123 N CB 0.167 38.504 38.487 -0.250 0.000 1.122 123 N HN 0.274 nan 8.380 nan 0.000 0.510 124 I N 3.232 123.646 120.570 -0.260 0.000 2.556 124 I HA 0.152 4.320 4.170 -0.004 0.000 0.284 124 I C 0.463 176.512 176.117 -0.114 0.000 1.114 124 I CA 0.244 61.419 61.300 -0.208 0.000 1.418 124 I CB 0.526 38.410 38.000 -0.192 0.000 1.394 124 I HN 0.410 nan 8.210 nan 0.000 0.552 125 I N 6.116 126.654 120.570 -0.054 0.000 2.359 125 I HA 0.325 4.493 4.170 -0.004 0.000 0.284 125 I C 0.801 176.910 176.117 -0.013 0.000 1.018 125 I CA -0.349 60.936 61.300 -0.025 0.000 1.173 125 I CB 0.928 38.912 38.000 -0.027 0.000 1.326 125 I HN 0.681 nan 8.210 nan 0.000 0.462 126 G N 5.289 114.061 108.800 -0.046 0.000 2.442 126 G HA2 0.312 4.269 3.960 -0.004 0.000 0.249 126 G HA3 0.312 4.269 3.960 -0.004 0.000 0.249 126 G C 0.268 174.907 174.900 -0.435 0.000 1.263 126 G CA -0.435 44.573 45.100 -0.154 0.000 0.846 126 G HN 0.663 nan 8.290 nan 0.000 0.555 127 R N 1.562 121.612 120.500 -0.749 0.000 2.834 127 R HA 0.147 4.485 4.340 -0.004 0.000 0.362 127 R C -0.644 175.191 176.300 -0.776 0.000 1.147 127 R CA -0.375 54.884 56.100 -1.403 0.000 1.125 127 R CB 0.775 30.411 30.300 -1.106 0.000 1.361 127 R HN 0.562 nan 8.270 nan 0.000 0.598 128 E N 1.518 121.554 120.200 -0.274 0.000 2.313 128 E HA 0.212 4.559 4.350 -0.004 0.000 0.276 128 E C -0.334 176.409 176.600 0.239 0.000 1.031 128 E CA 0.126 56.528 56.400 0.004 0.000 0.857 128 E CB 1.271 31.030 29.700 0.099 0.000 1.040 128 E HN 0.087 nan 8.360 nan 0.000 0.408 129 M N 2.864 122.517 119.600 0.089 0.000 2.326 129 M HA 0.427 4.905 4.480 -0.004 0.000 0.306 129 M C -1.347 174.980 176.300 0.046 0.000 1.054 129 M CA -0.533 54.828 55.300 0.103 0.000 0.922 129 M CB 1.258 33.879 32.600 0.036 0.000 1.632 129 M HN 0.447 nan 8.290 nan 0.000 0.436 130 R N 5.384 125.943 120.500 0.099 0.000 2.494 130 R HA 0.736 5.074 4.340 -0.004 0.000 0.305 130 R C -0.866 175.427 176.300 -0.012 0.000 0.959 130 R CA -0.638 55.477 56.100 0.026 0.000 0.864 130 R CB 2.071 32.392 30.300 0.035 0.000 1.159 130 R HN 0.798 nan 8.270 nan 0.000 0.446 131 I N -2.208 118.342 120.570 -0.032 0.000 2.892 131 I HA 0.530 4.698 4.170 -0.004 0.000 0.306 131 I C -0.383 175.695 176.117 -0.065 0.000 1.078 131 I CA -1.143 60.159 61.300 0.004 0.000 1.032 131 I CB 2.126 40.220 38.000 0.157 0.000 1.229 131 I HN 0.412 nan 8.210 nan 0.000 0.435 132 H N 3.095 122.271 119.070 0.176 0.000 2.500 132 H HA 0.640 5.194 4.556 -0.004 0.000 0.351 132 H C -0.644 174.745 175.328 0.103 0.000 1.281 132 H CA -0.450 55.683 56.048 0.141 0.000 1.368 132 H CB 1.767 31.632 29.762 0.171 0.000 1.616 132 H HN 0.457 nan 8.280 nan 0.000 0.591 133 L N 0.327 121.538 121.223 -0.020 0.000 2.330 133 L HA 0.178 4.515 4.340 -0.004 0.000 0.271 133 L C 0.343 176.876 176.870 -0.562 0.000 1.013 133 L CA -0.767 53.675 54.840 -0.663 0.000 0.816 133 L CB 1.456 42.763 42.059 -1.253 0.000 1.287 133 L HN 0.740 nan 8.230 nan 0.000 0.435 134 W N 1.124 122.050 121.300 -0.622 0.000 3.400 134 W HA 0.388 5.046 4.660 -0.004 0.000 0.347 134 W C -0.318 176.229 176.519 0.047 0.000 1.218 134 W CA -0.861 56.326 57.345 -0.264 0.000 1.837 134 W CB -0.614 28.718 29.460 -0.214 0.000 1.067 134 W HN 0.198 nan 8.180 nan 0.000 0.701 135 F N -1.565 118.226 119.950 -0.266 0.000 2.715 135 F HA 0.484 5.009 4.527 -0.004 0.000 0.318 135 F C -0.836 174.852 175.800 -0.187 0.000 1.141 135 F CA -2.160 55.729 58.000 -0.184 0.000 0.950 135 F CB 0.770 39.589 39.000 -0.301 0.000 1.374 135 F HN -0.305 nan 8.300 nan 0.000 0.477 136 D N 2.447 122.942 120.400 0.158 0.000 2.380 136 D HA 0.340 4.978 4.640 -0.004 0.000 0.230 136 D C -1.788 174.600 176.300 0.148 0.000 1.154 136 D CA -2.567 51.477 54.000 0.072 0.000 0.859 136 D CB 1.474 42.322 40.800 0.080 0.000 1.045 136 D HN 0.322 nan 8.370 nan 0.000 0.495 137 P HA -0.047 nan 4.420 nan 0.000 0.242 137 P C 0.944 178.174 177.300 -0.116 0.000 1.197 137 P CA 0.610 63.705 63.100 -0.008 0.000 0.765 137 P CB 0.054 31.593 31.700 -0.268 0.000 0.936 138 T N -4.911 109.599 114.554 -0.075 0.000 3.065 138 T HA 0.074 4.422 4.350 -0.004 0.000 0.252 138 T C 1.660 176.324 174.700 -0.059 0.000 1.099 138 T CA 0.287 62.334 62.100 -0.089 0.000 1.063 138 T CB -0.306 68.556 68.868 -0.009 0.000 0.948 138 T HN -0.085 nan 8.240 nan 0.000 0.506 139 Q N 0.657 120.460 119.800 0.004 0.000 2.402 139 Q HA 0.329 4.667 4.340 -0.004 0.000 0.206 139 Q C -0.031 175.961 176.000 -0.012 0.000 0.919 139 Q CA 0.606 56.413 55.803 0.007 0.000 0.923 139 Q CB 0.301 29.067 28.738 0.046 0.000 1.048 139 Q HN 0.577 nan 8.270 nan 0.000 0.515 140 D N -1.946 118.447 120.400 -0.011 0.000 2.671 140 D HA 0.179 4.816 4.640 -0.004 0.000 0.273 140 D C -1.430 174.809 176.300 -0.101 0.000 1.264 140 D CA -0.685 53.275 54.000 -0.066 0.000 0.788 140 D CB 0.652 41.394 40.800 -0.097 0.000 1.324 140 D HN -0.218 nan 8.370 nan 0.000 0.424 141 Y N 1.176 121.376 120.300 -0.167 0.000 2.425 141 Y HA 0.297 4.844 4.550 -0.004 0.000 0.331 141 Y C 0.801 176.474 175.900 -0.379 0.000 1.157 141 Y CA 0.564 58.562 58.100 -0.170 0.000 1.372 141 Y CB 0.587 38.943 38.460 -0.173 0.000 1.253 141 Y HN 0.118 nan 8.280 nan 0.000 0.536 142 H N 1.158 120.186 119.070 -0.069 0.000 2.797 142 H HA 0.186 4.740 4.556 -0.004 0.000 0.372 142 H C -0.963 174.142 175.328 -0.372 0.000 1.168 142 H CA -1.183 54.666 56.048 -0.332 0.000 1.163 142 H CB 2.006 31.406 29.762 -0.603 0.000 1.778 142 H HN 0.584 nan 8.280 nan 0.000 0.551 143 N N 1.209 119.726 118.700 -0.305 0.000 2.488 143 N HA 0.113 4.851 4.740 -0.004 0.000 0.274 143 N C -1.680 173.611 175.510 -0.365 0.000 1.111 143 N CA 0.064 52.998 53.050 -0.193 0.000 0.974 143 N CB 0.445 38.900 38.487 -0.053 0.000 1.089 143 N HN 0.293 nan 8.380 nan 0.000 0.465 144 Y N 1.315 121.728 120.300 0.189 0.000 2.477 144 Y HA 0.729 5.277 4.550 -0.003 0.000 0.347 144 Y C -0.171 175.862 175.900 0.222 0.000 0.981 144 Y CA -1.065 57.202 58.100 0.278 0.000 1.033 144 Y CB 2.178 40.838 38.460 0.333 0.000 1.245 144 Y HN 0.684 nan 8.280 nan 0.000 0.455 145 A N 2.571 125.681 122.820 0.485 0.000 2.574 145 A HA 0.840 5.158 4.320 -0.004 0.000 0.297 145 A C -1.764 176.093 177.584 0.455 0.000 1.062 145 A CA -0.650 51.572 52.037 0.309 0.000 0.686 145 A CB 1.177 20.073 19.000 -0.173 0.000 1.285 145 A HN 0.692 nan 8.150 nan 0.000 0.403 146 I N 1.726 122.536 120.570 0.400 0.000 2.362 146 I HA 0.303 4.471 4.170 -0.004 0.000 0.289 146 I C -1.170 175.174 176.117 0.378 0.000 0.994 146 I CA -0.510 60.962 61.300 0.288 0.000 1.158 146 I CB 1.506 39.633 38.000 0.213 0.000 1.315 146 I HN 0.709 nan 8.210 nan 0.000 0.451 147 Y N 7.005 127.464 120.300 0.264 0.000 2.328 147 Y HA 0.439 4.987 4.550 -0.003 0.000 0.337 147 Y C -1.292 174.850 175.900 0.404 0.000 1.008 147 Y CA -0.842 57.484 58.100 0.376 0.000 1.129 147 Y CB 1.205 39.986 38.460 0.535 0.000 1.185 147 Y HN 0.590 nan 8.280 nan 0.000 0.476 148 W N 8.114 129.299 121.300 -0.192 0.000 2.884 148 W HA 0.558 5.216 4.660 -0.004 0.000 0.336 148 W C -1.602 174.821 176.519 -0.159 0.000 1.038 148 W CA -0.681 56.613 57.345 -0.085 0.000 1.247 148 W CB 1.151 30.642 29.460 0.051 0.000 1.351 148 W HN 0.726 nan 8.180 nan 0.000 0.446 149 T N 2.391 116.715 114.554 -0.385 0.000 2.864 149 T HA 0.546 4.894 4.350 -0.004 0.000 0.289 149 T C -2.454 172.125 174.700 -0.202 0.000 1.082 149 T CA -1.950 59.886 62.100 -0.439 0.000 1.009 149 T CB 2.245 70.955 68.868 -0.264 0.000 1.234 149 T HN 0.108 nan 8.240 nan 0.000 0.526 150 P HA 0.031 nan 4.420 nan 0.000 0.236 150 P C 1.161 178.373 177.300 -0.145 0.000 1.172 150 P CA 0.731 63.814 63.100 -0.028 0.000 0.759 150 P CB -0.012 31.647 31.700 -0.068 0.000 0.843 151 S N -2.129 113.494 115.700 -0.128 0.000 2.506 151 S HA 0.120 4.588 4.470 -0.004 0.000 0.219 151 S C 0.487 174.976 174.600 -0.186 0.000 1.031 151 S CA -0.315 57.767 58.200 -0.196 0.000 0.911 151 S CB -0.206 62.955 63.200 -0.064 0.000 0.812 151 S HN 0.267 nan 8.310 nan 0.000 0.497 152 E N -0.176 120.084 120.200 0.099 0.000 2.396 152 E HA 0.552 4.900 4.350 -0.004 0.000 0.280 152 E C -1.815 175.148 176.600 0.605 0.000 1.065 152 E CA -1.038 55.569 56.400 0.345 0.000 0.831 152 E CB 0.680 30.542 29.700 0.270 0.000 1.272 152 E HN 0.223 nan 8.360 nan 0.000 0.443 153 I N 1.817 122.762 120.570 0.625 0.000 2.474 153 I HA 0.489 4.657 4.170 -0.004 0.000 0.294 153 I C -0.576 175.706 176.117 0.276 0.000 1.005 153 I CA -0.903 60.630 61.300 0.388 0.000 1.113 153 I CB 1.514 39.643 38.000 0.215 0.000 1.289 153 I HN 0.423 nan 8.210 nan 0.000 0.436 154 I N 5.451 126.142 120.570 0.202 0.000 2.533 154 I HA 0.394 4.561 4.170 -0.004 0.000 0.290 154 I C -1.126 174.950 176.117 -0.069 0.000 1.056 154 I CA -0.480 60.881 61.300 0.103 0.000 1.057 154 I CB 1.879 39.956 38.000 0.127 0.000 1.240 154 I HN 0.276 nan 8.210 nan 0.000 0.423 155 F N 5.106 125.087 119.950 0.051 0.000 2.421 155 F HA 0.584 5.108 4.527 -0.004 0.000 0.337 155 F C -0.392 175.409 175.800 0.002 0.000 1.105 155 F CA -0.463 57.627 58.000 0.149 0.000 1.049 155 F CB 1.116 40.217 39.000 0.168 0.000 1.139 155 F HN 0.137 nan 8.300 nan 0.000 0.479 156 F N 1.609 121.841 119.950 0.470 0.000 2.532 156 F HA 0.701 5.226 4.527 -0.004 0.000 0.321 156 F C -0.669 175.379 175.800 0.414 0.000 1.089 156 F CA -1.177 57.066 58.000 0.405 0.000 0.926 156 F CB 2.033 41.246 39.000 0.354 0.000 1.168 156 F HN -0.008 nan 8.300 nan 0.000 0.459 157 V N 2.159 122.427 119.914 0.590 0.000 2.443 157 V HA 0.284 4.402 4.120 -0.004 0.000 0.293 157 V C -0.861 175.475 176.094 0.403 0.000 1.021 157 V CA -1.109 61.446 62.300 0.424 0.000 0.848 157 V CB 1.292 33.412 31.823 0.494 0.000 0.998 157 V HN 0.812 nan 8.190 nan 0.000 0.424 158 D N 3.597 124.101 120.400 0.173 0.000 2.689 158 D HA -0.185 4.453 4.640 -0.004 0.000 0.237 158 D C 0.666 177.121 176.300 0.259 0.000 1.148 158 D CA 1.369 55.464 54.000 0.159 0.000 0.656 158 D CB -0.703 40.203 40.800 0.176 0.000 1.050 158 D HN 0.930 nan 8.370 nan 0.000 0.426 159 D N -2.818 117.755 120.400 0.289 0.000 3.059 159 D HA -0.204 4.434 4.640 -0.004 0.000 0.213 159 D C 0.050 176.637 176.300 0.478 0.000 1.144 159 D CA 1.016 55.195 54.000 0.298 0.000 0.975 159 D CB -0.964 39.949 40.800 0.189 0.000 1.125 159 D HN 0.350 nan 8.370 nan 0.000 0.412 160 V N 1.632 121.850 119.914 0.506 0.000 2.406 160 V HA 0.295 4.413 4.120 -0.004 0.000 0.272 160 V C -1.909 174.439 176.094 0.424 0.000 1.043 160 V CA -1.243 61.307 62.300 0.415 0.000 0.915 160 V CB 1.509 33.522 31.823 0.317 0.000 0.988 160 V HN -0.126 nan 8.190 nan 0.000 0.466 161 P HA 0.237 nan 4.420 nan 0.000 0.276 161 P C 0.622 177.978 177.300 0.094 0.000 1.230 161 P CA 0.000 63.021 63.100 -0.132 0.000 0.776 161 P CB 0.670 32.236 31.700 -0.224 0.000 0.888 162 I N 0.367 121.027 120.570 0.150 0.000 4.187 162 I HA 0.414 4.582 4.170 -0.004 0.000 0.326 162 I C 0.557 176.783 176.117 0.182 0.000 1.302 162 I CA 0.113 61.548 61.300 0.226 0.000 1.196 162 I CB 0.420 38.611 38.000 0.318 0.000 1.095 162 I HN 0.169 nan 8.210 nan 0.000 0.411 163 R N 1.625 122.246 120.500 0.202 0.000 2.579 163 R HA 0.466 4.804 4.340 -0.004 0.000 0.260 163 R C -1.610 174.882 176.300 0.321 0.000 1.103 163 R CA -0.638 55.613 56.100 0.251 0.000 0.942 163 R CB 1.878 32.319 30.300 0.234 0.000 1.251 163 R HN 0.246 nan 8.270 nan 0.000 0.450 164 R N 3.430 124.093 120.500 0.272 0.000 2.534 164 R HA 0.294 4.632 4.340 -0.004 0.000 0.301 164 R C -1.894 174.621 176.300 0.357 0.000 0.961 164 R CA -0.554 55.715 56.100 0.282 0.000 0.871 164 R CB 1.347 31.753 30.300 0.178 0.000 1.170 164 R HN 0.678 nan 8.270 nan 0.000 0.446 165 Y N 6.993 127.464 120.300 0.284 0.000 2.686 165 Y HA 0.423 4.971 4.550 -0.004 0.000 0.331 165 Y C -2.327 173.768 175.900 0.325 0.000 0.996 165 Y CA -2.368 55.914 58.100 0.303 0.000 1.293 165 Y CB 1.229 39.901 38.460 0.354 0.000 1.092 165 Y HN 0.506 nan 8.280 nan 0.000 0.524 166 P HA 0.121 nan 4.420 nan 0.000 0.274 166 P C -0.802 176.408 177.300 -0.151 0.000 1.231 166 P CA -0.436 62.657 63.100 -0.013 0.000 0.790 166 P CB 1.136 32.803 31.700 -0.055 0.000 0.951 167 R N 2.679 122.954 120.500 -0.374 0.000 2.343 167 R HA 0.061 4.398 4.340 -0.004 0.000 0.326 167 R C 0.765 176.908 176.300 -0.262 0.000 1.055 167 R CA 0.245 55.986 56.100 -0.600 0.000 0.961 167 R CB 0.030 29.645 30.300 -1.142 0.000 0.978 167 R HN 0.399 nan 8.270 nan 0.000 0.443 168 K N 1.295 121.611 120.400 -0.140 0.000 2.365 168 K HA 0.080 4.398 4.320 -0.004 0.000 0.195 168 K C -0.113 176.467 176.600 -0.033 0.000 1.079 168 K CA 0.429 56.666 56.287 -0.084 0.000 0.979 168 K CB 0.787 33.240 32.500 -0.078 0.000 0.929 168 K HN 0.681 nan 8.250 nan 0.000 0.523 169 S N -0.581 115.127 115.700 0.013 0.000 2.565 169 S HA 0.219 4.687 4.470 -0.004 0.000 0.269 169 S C -0.518 174.148 174.600 0.111 0.000 1.153 169 S CA -0.844 57.384 58.200 0.047 0.000 0.835 169 S CB 1.547 64.780 63.200 0.056 0.000 1.122 169 S HN -0.125 nan 8.310 nan 0.000 0.462 170 D N 1.641 122.102 120.400 0.101 0.000 2.144 170 D HA 0.063 4.701 4.640 -0.004 0.000 0.200 170 D C 2.167 178.564 176.300 0.161 0.000 0.978 170 D CA 1.850 55.937 54.000 0.145 0.000 0.833 170 D CB -0.650 40.209 40.800 0.099 0.000 0.961 170 D HN 0.742 nan 8.370 nan 0.000 0.470 171 A N 0.299 123.191 122.820 0.120 0.000 2.019 171 A HA -0.112 4.206 4.320 -0.004 0.000 0.219 171 A C 2.002 179.669 177.584 0.138 0.000 1.164 171 A CA 2.051 54.152 52.037 0.107 0.000 0.644 171 A CB -0.591 18.458 19.000 0.081 0.000 0.805 171 A HN 0.354 nan 8.150 nan 0.000 0.449 172 T N -5.010 109.659 114.554 0.192 0.000 3.174 172 T HA 0.514 4.861 4.350 -0.004 0.000 0.269 172 T C -0.304 174.653 174.700 0.428 0.000 1.017 172 T CA -0.414 61.840 62.100 0.257 0.000 0.899 172 T CB -0.443 68.567 68.868 0.236 0.000 1.077 172 T HN 0.160 nan 8.240 nan 0.000 0.552 173 F N 1.956 122.029 119.950 0.205 0.000 2.569 173 F HA 0.576 5.101 4.527 -0.003 0.000 0.312 173 F C -3.009 172.918 175.800 0.213 0.000 1.109 173 F CA -2.588 55.573 58.000 0.269 0.000 0.919 173 F CB 2.173 41.319 39.000 0.243 0.000 1.211 173 F HN -0.167 nan 8.300 nan 0.000 0.446 174 P HA 0.270 nan 4.420 nan 0.000 0.270 174 P C -0.174 177.271 177.300 0.242 0.000 1.242 174 P CA 0.367 63.388 63.100 -0.131 0.000 0.768 174 P CB 0.517 31.988 31.700 -0.381 0.000 0.820 175 L N 2.959 124.361 121.223 0.299 0.000 3.229 175 L HA 0.317 4.655 4.340 -0.004 0.000 0.286 175 L C 0.817 177.857 176.870 0.284 0.000 1.239 175 L CA 0.047 55.101 54.840 0.356 0.000 1.035 175 L CB 0.195 42.423 42.059 0.282 0.000 1.408 175 L HN 0.255 nan 8.230 nan 0.000 0.593 176 R N -0.020 120.659 120.500 0.299 0.000 2.854 176 R HA 0.535 4.873 4.340 -0.004 0.000 0.271 176 R C -2.573 173.951 176.300 0.373 0.000 0.996 176 R CA -1.871 54.386 56.100 0.262 0.000 0.961 176 R CB 1.175 31.572 30.300 0.161 0.000 1.182 176 R HN -0.248 nan 8.270 nan 0.000 0.479 177 P HA 0.072 nan 4.420 nan 0.000 0.267 177 P C -0.949 176.434 177.300 0.137 0.000 1.200 177 P CA 0.228 63.486 63.100 0.264 0.000 0.772 177 P CB 0.521 32.262 31.700 0.067 0.000 0.855 178 L N 1.641 122.895 121.223 0.052 0.000 2.388 178 L HA 0.535 4.873 4.340 -0.004 0.000 0.264 178 L C -0.567 176.211 176.870 -0.153 0.000 0.998 178 L CA -0.764 54.018 54.840 -0.098 0.000 0.817 178 L CB 1.552 43.370 42.059 -0.402 0.000 1.338 178 L HN 0.387 nan 8.230 nan 0.000 0.414 179 W N 1.019 122.275 121.300 -0.075 0.000 2.415 179 W HA 0.650 5.308 4.660 -0.004 0.000 0.355 179 W C -0.433 175.821 176.519 -0.441 0.000 1.161 179 W CA -0.576 56.633 57.345 -0.227 0.000 1.315 179 W CB 0.945 30.166 29.460 -0.399 0.000 1.261 179 W HN -0.014 nan 8.180 nan 0.000 0.636 180 V N 1.770 121.532 119.914 -0.254 0.000 2.532 180 V HA 0.472 4.590 4.120 -0.004 0.000 0.295 180 V C -0.934 174.801 176.094 -0.599 0.000 1.041 180 V CA -1.070 61.004 62.300 -0.377 0.000 0.926 180 V CB 0.549 32.325 31.823 -0.079 0.000 0.992 180 V HN 0.436 nan 8.190 nan 0.000 0.457 181 Y N 1.042 120.976 120.300 -0.611 0.000 2.615 181 Y HA 0.834 5.382 4.550 -0.004 0.000 0.341 181 Y C 0.470 175.758 175.900 -1.021 0.000 1.089 181 Y CA -0.680 56.905 58.100 -0.858 0.000 1.049 181 Y CB 2.661 40.366 38.460 -1.259 0.000 1.296 181 Y HN 0.819 nan 8.280 nan 0.000 0.470 182 G N 0.159 108.248 108.800 -1.185 0.000 2.690 182 G HA2 0.647 4.605 3.960 -0.004 0.000 0.293 182 G HA3 0.647 4.605 3.960 -0.004 0.000 0.293 182 G C -1.498 173.183 174.900 -0.364 0.000 1.399 182 G CA -0.743 43.940 45.100 -0.695 0.000 0.890 182 G HN 0.889 nan 8.290 nan 0.000 0.485 183 S N -1.600 114.265 115.700 0.274 0.000 2.587 183 S HA 0.746 5.214 4.470 -0.004 0.000 0.269 183 S C -1.636 173.324 174.600 0.599 0.000 1.154 183 S CA -0.770 57.698 58.200 0.447 0.000 0.824 183 S CB 1.850 65.399 63.200 0.581 0.000 1.118 183 S HN 1.130 nan 8.310 nan 0.000 0.462 184 V N 2.975 123.220 119.914 0.551 0.000 2.483 184 V HA 0.817 4.935 4.120 -0.004 0.000 0.297 184 V C -0.813 175.653 176.094 0.620 0.000 1.027 184 V CA -0.284 62.323 62.300 0.513 0.000 0.855 184 V CB 1.113 33.171 31.823 0.391 0.000 0.995 184 V HN 0.974 nan 8.190 nan 0.000 0.424 185 W N 2.680 124.154 121.300 0.289 0.000 3.075 185 W HA 0.581 5.239 4.660 -0.003 0.000 0.334 185 W C -1.651 174.945 176.519 0.129 0.000 1.243 185 W CA -1.132 56.400 57.345 0.310 0.000 1.170 185 W CB 1.616 31.282 29.460 0.344 0.000 1.452 185 W HN 0.522 nan 8.180 nan 0.000 0.572 186 D N 1.631 122.148 120.400 0.196 0.000 2.380 186 D HA 0.454 5.091 4.640 -0.004 0.000 0.230 186 D C -0.097 176.030 176.300 -0.289 0.000 1.154 186 D CA -0.096 53.856 54.000 -0.080 0.000 0.859 186 D CB 1.037 41.946 40.800 0.182 0.000 1.045 186 D HN 0.490 nan 8.370 nan 0.000 0.495 187 A N 3.126 125.471 122.820 -0.791 0.000 2.911 187 A HA 0.212 4.530 4.320 -0.004 0.000 0.304 187 A C 1.642 178.818 177.584 -0.679 0.000 1.144 187 A CA -0.404 51.060 52.037 -0.955 0.000 0.988 187 A CB 0.086 17.986 19.000 -1.834 0.000 1.141 187 A HN 0.431 nan 8.150 nan 0.000 0.552 188 S N -0.298 115.192 115.700 -0.350 0.000 2.419 188 S HA -0.159 4.309 4.470 -0.004 0.000 0.235 188 S C 2.234 176.746 174.600 -0.146 0.000 1.019 188 S CA 1.733 59.796 58.200 -0.228 0.000 0.982 188 S CB -0.077 63.069 63.200 -0.089 0.000 0.789 188 S HN 0.735 nan 8.310 nan 0.000 0.490 189 S N 0.140 115.799 115.700 -0.068 0.000 2.419 189 S HA -0.090 4.378 4.470 -0.004 0.000 0.235 189 S C 1.312 175.996 174.600 0.140 0.000 1.019 189 S CA 1.472 59.713 58.200 0.068 0.000 0.982 189 S CB -0.190 63.117 63.200 0.177 0.000 0.789 189 S HN 0.916 nan 8.310 nan 0.000 0.490 190 W N -1.570 119.687 121.300 -0.072 0.000 2.120 190 W HA 0.477 5.135 4.660 -0.004 0.000 0.227 190 W C 1.461 177.920 176.519 -0.100 0.000 0.910 190 W CA 0.330 57.630 57.345 -0.074 0.000 1.111 190 W CB -0.539 28.888 29.460 -0.056 0.000 0.887 190 W HN 0.175 nan 8.180 nan 0.000 0.598 191 A N 2.412 124.758 122.820 -0.790 0.000 1.883 191 A HA -0.049 4.269 4.320 -0.004 0.000 0.217 191 A C 1.070 178.448 177.584 -0.344 0.000 1.186 191 A CA 2.225 53.745 52.037 -0.863 0.000 0.624 191 A CB -1.181 17.244 19.000 -0.959 0.000 0.822 191 A HN 0.133 nan 8.150 nan 0.000 0.444 192 T N 0.989 115.397 114.554 -0.243 0.000 2.821 192 T HA 0.436 4.783 4.350 -0.004 0.000 0.307 192 T C -0.748 173.960 174.700 0.014 0.000 1.034 192 T CA -0.345 61.672 62.100 -0.139 0.000 0.953 192 T CB 0.975 69.726 68.868 -0.196 0.000 0.968 192 T HN 0.384 nan 8.240 nan 0.000 0.462 193 E N 3.129 123.346 120.200 0.029 0.000 2.252 193 E HA -0.230 4.118 4.350 -0.004 0.000 0.218 193 E C 0.087 176.715 176.600 0.047 0.000 1.253 193 E CA 0.176 56.620 56.400 0.073 0.000 0.705 193 E CB -1.567 28.247 29.700 0.191 0.000 1.172 193 E HN 0.868 nan 8.360 nan 0.000 0.369 194 N N -1.369 117.359 118.700 0.047 0.000 2.721 194 N HA -0.278 4.459 4.740 -0.004 0.000 0.249 194 N C 0.893 176.435 175.510 0.053 0.000 1.072 194 N CA 2.098 55.191 53.050 0.071 0.000 0.710 194 N CB -1.404 37.105 38.487 0.037 0.000 0.993 194 N HN 0.866 nan 8.380 nan 0.000 0.547 195 G N -1.003 107.809 108.800 0.020 0.000 2.175 195 G HA2 -0.365 3.592 3.960 -0.004 0.000 0.244 195 G HA3 -0.365 3.592 3.960 -0.004 0.000 0.244 195 G C 0.970 175.841 174.900 -0.047 0.000 0.982 195 G CA 0.768 45.861 45.100 -0.011 0.000 0.641 195 G HN 0.499 nan 8.290 nan 0.000 0.527 196 K N -1.000 119.354 120.400 -0.077 0.000 2.103 196 K HA -0.006 4.312 4.320 -0.004 0.000 0.207 196 K C 0.302 176.646 176.600 -0.427 0.000 1.048 196 K CA 1.211 57.338 56.287 -0.266 0.000 0.930 196 K CB -0.046 32.234 32.500 -0.368 0.000 0.716 196 K HN 0.526 nan 8.250 nan 0.000 0.444 197 Y N 0.839 121.110 120.300 -0.048 0.000 2.335 197 Y HA 0.306 4.854 4.550 -0.004 0.000 0.338 197 Y C -0.020 175.846 175.900 -0.057 0.000 0.977 197 Y CA -0.869 57.215 58.100 -0.027 0.000 1.114 197 Y CB 1.432 39.839 38.460 -0.088 0.000 1.182 197 Y HN -0.257 nan 8.280 nan 0.000 0.463 198 K N 1.398 121.881 120.400 0.139 0.000 2.258 198 K HA 0.808 5.126 4.320 -0.004 0.000 0.236 198 K C -0.489 176.174 176.600 0.105 0.000 1.008 198 K CA -1.304 55.015 56.287 0.054 0.000 0.869 198 K CB 1.569 34.094 32.500 0.042 0.000 1.171 198 K HN 0.734 nan 8.250 nan 0.000 0.447 199 A N 1.395 124.206 122.820 -0.016 0.000 2.546 199 A HA -0.019 4.299 4.320 -0.004 0.000 0.243 199 A C -0.406 177.223 177.584 0.075 0.000 1.063 199 A CA 0.509 52.487 52.037 -0.099 0.000 0.757 199 A CB -0.103 18.717 19.000 -0.300 0.000 0.991 199 A HN 0.620 nan 8.150 nan 0.000 0.503 200 D N 1.939 122.442 120.400 0.170 0.000 2.454 200 D HA 0.318 4.956 4.640 -0.004 0.000 0.247 200 D C -0.247 176.218 176.300 0.275 0.000 1.129 200 D CA -0.316 53.802 54.000 0.197 0.000 0.877 200 D CB 0.345 41.179 40.800 0.056 0.000 1.082 200 D HN 0.463 nan 8.370 nan 0.000 0.537 201 Y N 2.057 122.523 120.300 0.277 0.000 2.632 201 Y HA 0.054 4.602 4.550 -0.003 0.000 0.301 201 Y C 2.179 178.121 175.900 0.070 0.000 1.172 201 Y CA 0.397 58.664 58.100 0.278 0.000 1.328 201 Y CB 0.156 38.744 38.460 0.213 0.000 1.016 201 Y HN 0.268 nan 8.280 nan 0.000 0.529 202 R N -1.117 119.399 120.500 0.027 0.000 2.189 202 R HA -0.146 4.192 4.340 -0.004 0.000 0.223 202 R C 0.570 176.650 176.300 -0.367 0.000 1.092 202 R CA 1.194 57.155 56.100 -0.233 0.000 0.989 202 R CB -0.268 29.782 30.300 -0.418 0.000 0.876 202 R HN 0.459 nan 8.270 nan 0.000 0.457 203 Y N 1.330 121.621 120.300 -0.015 0.000 2.468 203 Y HA 0.049 4.596 4.550 -0.004 0.000 0.268 203 Y C 0.914 176.504 175.900 -0.516 0.000 1.177 203 Y CA -0.663 57.371 58.100 -0.111 0.000 1.265 203 Y CB 0.042 38.569 38.460 0.111 0.000 1.103 203 Y HN 0.105 nan 8.280 nan 0.000 0.522 204 Q N 2.427 121.963 119.800 -0.439 0.000 2.421 204 Q HA 0.206 4.544 4.340 -0.004 0.000 0.255 204 Q C -2.437 173.353 176.000 -0.351 0.000 1.013 204 Q CA -1.782 53.632 55.803 -0.649 0.000 0.895 204 Q CB 0.271 28.972 28.738 -0.061 0.000 1.271 204 Q HN 0.056 nan 8.270 nan 0.000 0.460 205 P HA 0.255 nan 4.420 nan 0.000 0.278 205 P C -1.346 175.669 177.300 -0.475 0.000 1.258 205 P CA -0.416 62.517 63.100 -0.279 0.000 0.811 205 P CB 0.454 32.091 31.700 -0.106 0.000 1.063 206 F N -0.161 119.885 119.950 0.160 0.000 2.375 206 F HA 0.330 4.854 4.527 -0.004 0.000 0.361 206 F C 0.243 176.150 175.800 0.178 0.000 1.117 206 F CA -0.793 57.282 58.000 0.126 0.000 1.037 206 F CB 1.346 40.402 39.000 0.094 0.000 1.192 206 F HN -0.099 nan 8.300 nan 0.000 0.452 207 V N 2.361 122.425 119.914 0.251 0.000 2.513 207 V HA 0.809 4.926 4.120 -0.004 0.000 0.299 207 V C 0.284 176.489 176.094 0.186 0.000 1.035 207 V CA -0.840 61.596 62.300 0.225 0.000 0.889 207 V CB 1.709 33.578 31.823 0.077 0.000 0.988 207 V HN 0.870 nan 8.190 nan 0.000 0.440 208 G N 3.199 112.157 108.800 0.263 0.000 2.478 208 G HA2 0.648 4.606 3.960 -0.004 0.000 0.317 208 G HA3 0.648 4.606 3.960 -0.004 0.000 0.317 208 G C -0.873 174.188 174.900 0.268 0.000 1.259 208 G CA -0.645 44.586 45.100 0.219 0.000 0.933 208 G HN 0.614 nan 8.290 nan 0.000 0.478 209 K N 1.378 121.793 120.400 0.025 0.000 2.292 209 K HA 0.507 4.825 4.320 -0.004 0.000 0.257 209 K C -1.587 175.083 176.600 0.116 0.000 0.940 209 K CA -0.590 55.782 56.287 0.142 0.000 0.811 209 K CB 2.130 34.624 32.500 -0.009 0.000 1.120 209 K HN 0.521 nan 8.250 nan 0.000 0.428 210 Y N 0.661 121.087 120.300 0.210 0.000 2.492 210 Y HA 0.416 4.964 4.550 -0.003 0.000 0.346 210 Y C -0.180 175.612 175.900 -0.181 0.000 0.997 210 Y CA -0.937 57.198 58.100 0.059 0.000 1.025 210 Y CB 2.394 40.938 38.460 0.140 0.000 1.263 210 Y HN 0.644 nan 8.280 nan 0.000 0.454 211 E N 0.653 120.598 120.200 -0.425 0.000 2.416 211 E HA 0.309 4.657 4.350 -0.004 0.000 0.280 211 E C -1.705 174.550 176.600 -0.576 0.000 1.055 211 E CA -0.621 55.491 56.400 -0.481 0.000 0.825 211 E CB 1.437 30.881 29.700 -0.427 0.000 1.312 211 E HN 0.593 nan 8.360 nan 0.000 0.452 212 D N 1.313 121.529 120.400 -0.306 0.000 2.737 212 D HA -0.182 4.456 4.640 -0.004 0.000 0.238 212 D C -0.941 175.307 176.300 -0.087 0.000 1.157 212 D CA 1.030 54.948 54.000 -0.137 0.000 0.694 212 D CB -1.386 39.324 40.800 -0.150 0.000 1.021 212 D HN 0.270 nan 8.370 nan 0.000 0.420 213 F N 0.595 120.637 119.950 0.153 0.000 2.529 213 F HA 0.172 4.697 4.527 -0.003 0.000 0.365 213 F C 1.584 177.523 175.800 0.232 0.000 1.102 213 F CA 0.326 58.470 58.000 0.240 0.000 1.271 213 F CB 0.644 39.854 39.000 0.350 0.000 1.120 213 F HN -0.275 nan 8.300 nan 0.000 0.579 214 K N 3.815 124.484 120.400 0.447 0.000 2.397 214 K HA 0.605 4.923 4.320 -0.004 0.000 0.253 214 K C -1.051 175.776 176.600 0.379 0.000 0.932 214 K CA -0.550 55.960 56.287 0.370 0.000 0.795 214 K CB 1.817 34.553 32.500 0.393 0.000 1.159 214 K HN 0.539 nan 8.250 nan 0.000 0.424 215 L N 2.459 123.824 121.223 0.236 0.000 2.502 215 L HA 0.305 4.643 4.340 -0.004 0.000 0.249 215 L C 0.282 177.154 176.870 0.003 0.000 1.446 215 L CA -0.573 54.314 54.840 0.078 0.000 0.887 215 L CB 1.565 43.687 42.059 0.105 0.000 1.126 215 L HN 0.824 nan 8.230 nan 0.000 0.509 216 G N 0.492 109.300 108.800 0.013 0.000 3.101 216 G HA2 0.434 4.391 3.960 -0.004 0.000 0.272 216 G HA3 0.434 4.391 3.960 -0.004 0.000 0.272 216 G C -0.049 174.803 174.900 -0.079 0.000 0.801 216 G CA 0.136 45.236 45.100 -0.001 0.000 1.978 216 G HN 0.399 nan 8.290 nan 0.000 0.591 217 S N -0.830 114.817 115.700 -0.090 0.000 2.651 217 S HA 0.560 5.027 4.470 -0.004 0.000 0.279 217 S C -0.921 173.747 174.600 0.114 0.000 1.148 217 S CA -0.582 57.546 58.200 -0.119 0.000 0.837 217 S CB 1.905 64.828 63.200 -0.463 0.000 1.138 217 S HN 0.391 nan 8.310 nan 0.000 0.478 218 c N 2.851 121.571 118.600 0.200 0.000 2.322 218 c HA 0.661 5.229 4.570 -0.004 0.000 0.324 218 c C 1.066 175.305 174.090 0.247 0.000 1.249 218 c CA -0.892 55.542 56.329 0.174 0.000 1.453 218 c CB 0.022 42.571 42.510 0.065 0.000 2.145 218 c HN 1.011 nan 8.230 nan 0.000 0.466 219 T N 0.311 114.914 114.554 0.081 0.000 2.795 219 T HA 0.178 4.526 4.350 -0.004 0.000 0.314 219 T C 1.331 175.962 174.700 -0.116 0.000 1.069 219 T CA -0.329 61.653 62.100 -0.197 0.000 1.071 219 T CB 0.568 69.260 68.868 -0.295 0.000 0.988 219 T HN 0.376 nan 8.240 nan 0.000 0.543 220 V N 1.407 121.210 119.914 -0.186 0.000 2.392 220 V HA -0.133 3.984 4.120 -0.004 0.000 0.249 220 V C 2.733 178.774 176.094 -0.089 0.000 1.059 220 V CA 2.080 64.309 62.300 -0.118 0.000 1.051 220 V CB -0.943 30.787 31.823 -0.155 0.000 0.658 220 V HN 0.946 nan 8.190 nan 0.000 0.455 221 E N -0.024 120.110 120.200 -0.109 0.000 2.427 221 E HA 0.147 4.495 4.350 -0.004 0.000 0.196 221 E C 1.135 177.704 176.600 -0.051 0.000 1.028 221 E CA 0.337 56.693 56.400 -0.074 0.000 0.864 221 E CB -0.022 29.630 29.700 -0.080 0.000 0.813 221 E HN 0.640 nan 8.360 nan 0.000 0.514 222 A N 1.541 124.332 122.820 -0.048 0.000 2.507 222 A HA 0.319 4.637 4.320 -0.004 0.000 0.235 222 A C 0.445 178.019 177.584 -0.018 0.000 1.070 222 A CA 0.284 52.306 52.037 -0.025 0.000 0.768 222 A CB 0.181 19.176 19.000 -0.009 0.000 1.011 222 A HN 0.222 nan 8.150 nan 0.000 0.502 223 A N 1.017 123.830 122.820 -0.011 0.000 2.425 223 A HA 0.427 4.745 4.320 -0.004 0.000 0.242 223 A C 1.616 179.195 177.584 -0.008 0.000 1.077 223 A CA 0.360 52.391 52.037 -0.009 0.000 0.781 223 A CB -0.202 18.795 19.000 -0.006 0.000 1.020 223 A HN 1.987 nan 8.150 nan 0.000 0.494 224 S N 0.768 116.463 115.700 -0.007 0.000 2.419 224 S HA -0.201 4.267 4.470 -0.004 0.000 0.235 224 S C 1.726 176.323 174.600 -0.006 0.000 1.019 224 S CA 1.645 59.840 58.200 -0.008 0.000 0.982 224 S CB -0.905 62.291 63.200 -0.006 0.000 0.789 224 S HN 1.489 nan 8.310 nan 0.000 0.490 225 S N 0.176 115.873 115.700 -0.004 0.000 2.474 225 S HA -0.000 4.467 4.470 -0.004 0.000 0.235 225 S C 1.056 175.656 174.600 -0.001 0.000 0.997 225 S CA 0.290 58.489 58.200 -0.003 0.000 0.949 225 S CB -1.543 61.656 63.200 -0.002 0.000 0.766 225 S HN 0.656 nan 8.310 nan 0.000 0.517 226 c N 3.627 122.226 118.600 -0.001 0.000 2.596 226 c HA 0.304 4.872 4.570 -0.004 0.000 0.414 226 c C -0.054 174.036 174.090 0.002 0.000 1.396 226 c CA -0.416 55.915 56.329 0.004 0.000 1.698 226 c CB -1.306 41.209 42.510 0.008 0.000 2.572 226 c HN 0.531 nan 8.230 nan 0.000 0.604 227 N N 6.334 125.038 118.700 0.007 0.000 2.284 227 N HA 0.570 5.308 4.740 -0.004 0.000 0.300 227 N C -2.561 172.961 175.510 0.020 0.000 1.047 227 N CA -0.804 52.252 53.050 0.010 0.000 0.821 227 N CB 1.976 40.472 38.487 0.014 0.000 1.337 227 N HN 0.561 nan 8.380 nan 0.000 0.482 228 P HA 0.197 nan 4.420 nan 0.000 0.274 228 P C -0.447 176.916 177.300 0.105 0.000 1.256 228 P CA -0.412 62.712 63.100 0.040 0.000 0.795 228 P CB 0.462 32.158 31.700 -0.006 0.000 1.038 229 A N 1.175 124.069 122.820 0.125 0.000 2.492 229 A HA 0.221 4.539 4.320 -0.004 0.000 0.236 229 A C 0.771 178.447 177.584 0.154 0.000 1.078 229 A CA 0.170 52.263 52.037 0.094 0.000 0.773 229 A CB -0.611 18.395 19.000 0.010 0.000 1.023 229 A HN 0.573 nan 8.150 nan 0.000 0.504 230 S N 0.007 115.729 115.700 0.037 0.000 2.584 230 S HA 0.316 4.784 4.470 -0.004 0.000 0.273 230 S C 0.561 175.109 174.600 -0.086 0.000 1.311 230 S CA -0.297 57.901 58.200 -0.003 0.000 1.034 230 S CB 1.052 64.222 63.200 -0.049 0.000 0.939 230 S HN 0.803 nan 8.310 nan 0.000 0.513 231 V N 3.369 123.173 119.914 -0.183 0.000 3.644 231 V HA 0.275 4.393 4.120 -0.004 0.000 0.267 231 V C 0.416 176.498 176.094 -0.021 0.000 1.277 231 V CA 1.005 63.195 62.300 -0.183 0.000 1.096 231 V CB -0.016 31.551 31.823 -0.428 0.000 0.828 231 V HN 0.961 nan 8.190 nan 0.000 0.446 232 S N -2.176 113.374 115.700 -0.251 0.000 2.565 232 S HA 0.478 4.946 4.470 -0.004 0.000 0.269 232 S C -2.560 171.619 174.600 -0.701 0.000 1.153 232 S CA -0.850 56.977 58.200 -0.621 0.000 0.835 232 S CB 1.519 64.580 63.200 -0.232 0.000 1.122 232 S HN -0.085 nan 8.310 nan 0.000 0.462 233 P HA -0.031 nan 4.420 nan 0.000 0.217 233 P C 0.159 177.093 177.300 -0.610 0.000 1.148 233 P CA 1.472 64.138 63.100 -0.723 0.000 0.828 233 P CB -0.169 31.080 31.700 -0.751 0.000 0.783 234 Y N -2.970 117.209 120.300 -0.203 0.000 2.531 234 Y HA 0.454 5.002 4.550 -0.004 0.000 0.249 234 Y C 1.534 177.385 175.900 -0.082 0.000 1.168 234 Y CA 0.141 58.172 58.100 -0.115 0.000 1.226 234 Y CB 0.232 38.638 38.460 -0.091 0.000 1.177 234 Y HN -0.054 nan 8.280 nan 0.000 0.527 235 G N 1.037 109.844 108.800 0.013 0.000 2.131 235 G HA2 -0.196 3.762 3.960 -0.004 0.000 0.223 235 G HA3 -0.196 3.762 3.960 -0.004 0.000 0.223 235 G C -0.186 174.747 174.900 0.055 0.000 0.990 235 G CA 0.185 45.302 45.100 0.028 0.000 0.671 235 G HN 0.441 nan 8.290 nan 0.000 0.521 236 Q N -1.024 118.806 119.800 0.050 0.000 2.575 236 Q HA 0.677 5.015 4.340 -0.004 0.000 0.290 236 Q C -0.523 175.512 176.000 0.059 0.000 0.963 236 Q CA -1.318 54.524 55.803 0.066 0.000 0.783 236 Q CB 0.922 29.694 28.738 0.055 0.000 1.467 236 Q HN 0.261 nan 8.270 nan 0.000 0.402 237 L N 2.764 124.035 121.223 0.080 0.000 2.540 237 L HA 0.116 4.454 4.340 -0.004 0.000 0.276 237 L C 0.670 177.574 176.870 0.058 0.000 1.212 237 L CA 0.102 54.993 54.840 0.085 0.000 0.893 237 L CB 0.499 42.616 42.059 0.098 0.000 1.138 237 L HN 0.858 nan 8.230 nan 0.000 0.491 238 S N 2.180 117.912 115.700 0.053 0.000 2.624 238 S HA 0.030 4.498 4.470 -0.004 0.000 0.263 238 S C 0.749 175.370 174.600 0.035 0.000 1.287 238 S CA -0.452 57.769 58.200 0.036 0.000 0.990 238 S CB 1.325 64.545 63.200 0.033 0.000 0.950 238 S HN 0.746 nan 8.310 nan 0.000 0.561 239 Q N 0.183 119.996 119.800 0.020 0.000 2.135 239 Q HA -0.234 4.104 4.340 -0.004 0.000 0.204 239 Q C 2.016 178.033 176.000 0.028 0.000 0.981 239 Q CA 1.932 57.748 55.803 0.021 0.000 0.856 239 Q CB -0.270 28.473 28.738 0.009 0.000 0.902 239 Q HN 0.869 nan 8.270 nan 0.000 0.425 240 Q N -0.067 119.748 119.800 0.025 0.000 2.119 240 Q HA -0.162 4.176 4.340 -0.004 0.000 0.201 240 Q C 1.971 177.993 176.000 0.036 0.000 0.972 240 Q CA 1.584 57.400 55.803 0.022 0.000 0.847 240 Q CB -0.008 28.737 28.738 0.011 0.000 0.903 240 Q HN 0.425 nan 8.270 nan 0.000 0.433 241 Q N -0.276 119.557 119.800 0.056 0.000 2.079 241 Q HA -0.114 4.224 4.340 -0.004 0.000 0.200 241 Q C 2.159 178.210 176.000 0.085 0.000 0.974 241 Q CA 1.466 57.323 55.803 0.091 0.000 0.840 241 Q CB -0.009 28.809 28.738 0.132 0.000 0.898 241 Q HN 0.230 nan 8.270 nan 0.000 0.430 242 V N 0.879 120.835 119.914 0.071 0.000 2.343 242 V HA -0.272 3.846 4.120 -0.004 0.000 0.247 242 V C 2.248 178.386 176.094 0.074 0.000 1.051 242 V CA 1.722 64.064 62.300 0.069 0.000 1.036 242 V CB -0.976 30.880 31.823 0.056 0.000 0.654 242 V HN 0.395 nan 8.190 nan 0.000 0.451 243 A N 0.173 123.032 122.820 0.064 0.000 1.908 243 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 243 A C 2.437 180.082 177.584 0.101 0.000 1.181 243 A CA 2.265 54.346 52.037 0.073 0.000 0.627 243 A CB -0.817 18.211 19.000 0.047 0.000 0.818 243 A HN 0.578 nan 8.150 nan 0.000 0.445 244 A N -0.878 121.983 122.820 0.067 0.000 1.902 244 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 244 A C 2.285 179.954 177.584 0.142 0.000 1.181 244 A CA 1.886 53.956 52.037 0.055 0.000 0.623 244 A CB -0.515 18.488 19.000 0.005 0.000 0.818 244 A HN 0.614 nan 8.150 nan 0.000 0.443 245 M N -0.485 119.192 119.600 0.128 0.000 2.117 245 M HA -0.188 4.290 4.480 -0.004 0.000 0.262 245 M C 1.927 178.318 176.300 0.151 0.000 1.065 245 M CA 2.033 57.416 55.300 0.138 0.000 1.114 245 M CB -0.239 32.424 32.600 0.105 0.000 1.361 245 M HN 0.537 nan 8.290 nan 0.000 0.408 246 E N -0.878 119.405 120.200 0.140 0.000 2.110 246 E HA -0.267 4.081 4.350 -0.004 0.000 0.193 246 E C 1.552 178.246 176.600 0.157 0.000 0.988 246 E CA 1.665 58.139 56.400 0.122 0.000 0.804 246 E CB -0.350 29.409 29.700 0.098 0.000 0.745 246 E HN 0.731 nan 8.360 nan 0.000 0.458 247 W N 1.169 122.477 121.300 0.013 0.000 2.355 247 W HA -0.240 4.418 4.660 -0.004 0.000 0.309 247 W C 2.044 178.594 176.519 0.053 0.000 1.206 247 W CA 1.358 58.712 57.345 0.016 0.000 1.284 247 W CB -0.288 29.159 29.460 -0.021 0.000 1.145 247 W HN -0.194 nan 8.180 nan 0.000 0.502 248 V N 0.865 120.978 119.914 0.332 0.000 2.287 248 V HA -0.374 3.744 4.120 -0.004 0.000 0.248 248 V C 2.298 178.481 176.094 0.149 0.000 1.053 248 V CA 2.487 64.922 62.300 0.225 0.000 1.027 248 V CB -1.103 30.862 31.823 0.236 0.000 0.646 248 V HN 0.295 nan 8.190 nan 0.000 0.447 249 Q N -0.393 119.473 119.800 0.110 0.000 2.119 249 Q HA -0.233 4.104 4.340 -0.004 0.000 0.201 249 Q C 2.377 178.370 176.000 -0.011 0.000 0.972 249 Q CA 1.638 57.479 55.803 0.063 0.000 0.847 249 Q CB -0.221 28.551 28.738 0.056 0.000 0.903 249 Q HN 0.596 nan 8.270 nan 0.000 0.433 250 K N 0.467 120.832 120.400 -0.058 0.000 2.097 250 K HA -0.131 4.187 4.320 -0.004 0.000 0.206 250 K C 1.292 177.764 176.600 -0.214 0.000 1.049 250 K CA 1.319 57.533 56.287 -0.122 0.000 0.933 250 K CB 0.196 32.620 32.500 -0.126 0.000 0.717 250 K HN 0.152 nan 8.250 nan 0.000 0.442 251 N N -1.274 117.228 118.700 -0.330 0.000 2.294 251 N HA 0.014 4.751 4.740 -0.004 0.000 0.186 251 N C 0.427 175.532 175.510 -0.675 0.000 1.107 251 N CA 0.575 53.292 53.050 -0.555 0.000 0.884 251 N CB 0.547 38.486 38.487 -0.914 0.000 1.030 251 N HN 0.231 nan 8.380 nan 0.000 0.482 252 Y N -0.078 120.148 120.300 -0.123 0.000 2.448 252 Y HA 0.359 4.907 4.550 -0.004 0.000 0.257 252 Y C 0.726 176.638 175.900 0.021 0.000 1.089 252 Y CA -0.452 57.662 58.100 0.024 0.000 1.245 252 Y CB 0.624 39.185 38.460 0.169 0.000 1.282 252 Y HN -0.119 nan 8.280 nan 0.000 0.529 253 M N 1.683 121.339 119.600 0.093 0.000 2.219 253 M HA 0.158 4.636 4.480 -0.004 0.000 0.353 253 M C 0.786 177.084 176.300 -0.003 0.000 1.304 253 M CA 0.177 55.502 55.300 0.043 0.000 1.115 253 M CB 0.806 33.420 32.600 0.023 0.000 1.664 253 M HN 0.185 nan 8.290 nan 0.000 0.459 254 V N 3.209 123.115 119.914 -0.014 0.000 3.548 254 V HA 0.338 4.456 4.120 -0.004 0.000 0.279 254 V C -0.518 175.636 176.094 0.100 0.000 1.446 254 V CA -0.170 62.131 62.300 0.001 0.000 1.023 254 V CB -0.263 31.513 31.823 -0.079 0.000 0.820 254 V HN 0.844 nan 8.190 nan 0.000 0.438 255 Y N 1.297 121.573 120.300 -0.041 0.000 2.482 255 Y HA 0.734 5.282 4.550 -0.004 0.000 0.334 255 Y C -1.488 174.416 175.900 0.007 0.000 1.091 255 Y CA -1.088 57.006 58.100 -0.011 0.000 1.027 255 Y CB 1.935 40.394 38.460 -0.003 0.000 1.306 255 Y HN 0.191 nan 8.280 nan 0.000 0.446 256 N N 3.898 122.149 118.700 -0.749 0.000 2.500 256 N HA 0.131 4.869 4.740 -0.004 0.000 0.291 256 N C -0.031 175.035 175.510 -0.741 0.000 1.092 256 N CA -0.668 52.078 53.050 -0.507 0.000 0.890 256 N CB 0.625 38.932 38.487 -0.300 0.000 1.466 256 N HN 0.634 nan 8.380 nan 0.000 0.507 257 Y N 1.289 121.305 120.300 -0.472 0.000 2.193 257 Y HA -0.160 4.388 4.550 -0.003 0.000 0.285 257 Y C 1.772 177.625 175.900 -0.079 0.000 1.166 257 Y CA 1.101 59.093 58.100 -0.180 0.000 1.181 257 Y CB -1.063 37.448 38.460 0.085 0.000 0.976 257 Y HN 0.452 nan 8.280 nan 0.000 0.520 258 c N 1.137 119.186 118.600 -0.919 0.000 2.410 258 c HA -0.155 4.412 4.570 -0.004 0.000 0.281 258 c C 1.783 175.517 174.090 -0.593 0.000 1.318 258 c CA 1.358 57.196 56.329 -0.818 0.000 1.776 258 c CB -0.950 41.074 42.510 -0.811 0.000 1.942 258 c HN 0.617 nan 8.230 nan 0.000 0.508 259 D N -0.187 119.981 120.400 -0.386 0.000 2.339 259 D HA 0.046 4.683 4.640 -0.004 0.000 0.217 259 D C 0.252 176.497 176.300 -0.091 0.000 1.050 259 D CA 0.561 54.418 54.000 -0.237 0.000 0.856 259 D CB -0.343 40.319 40.800 -0.230 0.000 0.922 259 D HN 0.458 nan 8.370 nan 0.000 0.518 260 D N 1.610 122.005 120.400 -0.009 0.000 2.325 260 D HA 0.048 4.686 4.640 -0.004 0.000 0.251 260 D C -1.434 174.965 176.300 0.165 0.000 1.196 260 D CA -1.928 52.128 54.000 0.093 0.000 0.866 260 D CB 1.941 42.843 40.800 0.170 0.000 1.101 260 D HN -0.036 nan 8.370 nan 0.000 0.476 261 P HA -0.088 nan 4.420 nan 0.000 0.229 261 P C 0.999 178.294 177.300 -0.008 0.000 1.160 261 P CA 0.833 63.970 63.100 0.063 0.000 0.777 261 P CB -0.032 31.696 31.700 0.046 0.000 0.814 262 T N -3.889 110.673 114.554 0.013 0.000 3.148 262 T HA 0.103 4.451 4.350 -0.004 0.000 0.253 262 T C 0.968 175.643 174.700 -0.043 0.000 1.134 262 T CA -0.111 61.986 62.100 -0.005 0.000 1.051 262 T CB -0.257 68.629 68.868 0.029 0.000 0.959 262 T HN -0.106 nan 8.240 nan 0.000 0.525 263 R N 2.278 122.715 120.500 -0.105 0.000 2.407 263 R HA 0.364 4.702 4.340 -0.004 0.000 0.303 263 R C -0.907 175.141 176.300 -0.421 0.000 0.981 263 R CA -0.728 55.272 56.100 -0.167 0.000 0.905 263 R CB 1.027 31.315 30.300 -0.020 0.000 1.099 263 R HN 0.233 nan 8.270 nan 0.000 0.459 264 D N 2.069 122.334 120.400 -0.225 0.000 2.374 264 D HA 0.019 4.656 4.640 -0.004 0.000 0.240 264 D C 0.608 176.833 176.300 -0.126 0.000 1.229 264 D CA 0.000 53.886 54.000 -0.190 0.000 0.895 264 D CB 0.393 41.151 40.800 -0.070 0.000 1.046 264 D HN 0.355 nan 8.370 nan 0.000 0.498 265 H N 1.956 121.051 119.070 0.042 0.000 2.559 265 H HA -0.052 4.502 4.556 -0.004 0.000 0.273 265 H C 1.872 177.229 175.328 0.048 0.000 1.000 265 H CA 1.234 57.312 56.048 0.049 0.000 1.195 265 H CB -0.319 29.451 29.762 0.014 0.000 1.368 265 H HN 0.508 nan 8.280 nan 0.000 0.592 266 T N -1.116 113.506 114.554 0.114 0.000 2.962 266 T HA -0.053 4.295 4.350 -0.004 0.000 0.270 266 T C 1.946 176.694 174.700 0.080 0.000 1.088 266 T CA 0.508 62.657 62.100 0.081 0.000 1.127 266 T CB -0.451 68.445 68.868 0.047 0.000 0.883 266 T HN 0.263 nan 8.240 nan 0.000 0.493 267 L N 1.697 122.971 121.223 0.084 0.000 2.492 267 L HA 0.172 4.510 4.340 -0.004 0.000 0.223 267 L C 1.252 178.190 176.870 0.113 0.000 1.132 267 L CA 0.833 55.720 54.840 0.078 0.000 0.850 267 L CB -0.508 41.582 42.059 0.053 0.000 0.966 267 L HN 0.473 nan 8.230 nan 0.000 0.454 268 T N -4.041 110.613 114.554 0.167 0.000 3.410 268 T HA 0.280 4.628 4.350 -0.004 0.000 0.328 268 T C -1.955 172.853 174.700 0.179 0.000 1.567 268 T CA -1.425 60.808 62.100 0.221 0.000 1.626 268 T CB 0.876 69.981 68.868 0.395 0.000 0.939 268 T HN -0.132 nan 8.240 nan 0.000 0.656 269 P HA -0.098 nan 4.420 nan 0.000 0.230 269 P C 1.435 178.767 177.300 0.054 0.000 1.158 269 P CA 0.788 63.936 63.100 0.079 0.000 0.769 269 P CB 0.298 32.037 31.700 0.065 0.000 0.807 270 E N -0.352 119.893 120.200 0.076 0.000 2.347 270 E HA -0.087 4.261 4.350 -0.004 0.000 0.196 270 E C 0.605 177.196 176.600 -0.014 0.000 1.008 270 E CA 0.204 56.615 56.400 0.019 0.000 0.852 270 E CB -1.332 28.367 29.700 -0.001 0.000 0.783 270 E HN 0.138 nan 8.360 nan 0.000 0.505 271 c N 0.000 118.597 118.600 -0.004 0.000 2.653 271 c HA 0.000 4.568 4.570 -0.004 0.000 0.325 271 c CA 0.000 56.260 56.329 -0.115 0.000 1.963 271 c CB 0.000 42.379 42.510 -0.219 0.000 2.134 271 c HN 0.000 nan 8.230 nan 0.000 0.568