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 4rve_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.588 174.600 -0.019 0.000 1.055 2 S CA 0.000 58.282 58.200 0.136 0.000 1.107 2 S CB 0.000 63.240 63.200 0.067 0.000 0.593 3 L N 5.592 126.709 121.223 -0.177 0.000 2.051 3 L HA -0.056 4.284 4.340 -0.000 0.000 0.214 3 L C 2.160 178.905 176.870 -0.208 0.000 1.076 3 L CA 2.302 56.874 54.840 -0.447 0.000 0.758 3 L CB -0.494 41.399 42.059 -0.277 0.000 0.890 3 L HN 0.794 nan 8.230 nan 0.000 0.433 4 R N -0.747 119.676 120.500 -0.130 0.000 2.064 4 R HA -0.141 4.199 4.340 -0.000 0.000 0.228 4 R C 2.613 178.781 176.300 -0.220 0.000 1.144 4 R CA 1.706 57.615 56.100 -0.318 0.000 0.932 4 R CB -0.434 29.598 30.300 -0.447 0.000 0.833 4 R HN 0.689 nan 8.270 nan 0.000 0.429 5 S N 0.706 116.336 115.700 -0.116 0.000 2.374 5 S HA -0.200 4.270 4.470 -0.000 0.000 0.227 5 S C 1.531 176.111 174.600 -0.033 0.000 1.037 5 S CA 1.816 59.983 58.200 -0.056 0.000 1.024 5 S CB -0.458 62.736 63.200 -0.010 0.000 0.861 5 S HN 0.283 nan 8.310 nan 0.000 0.456 6 D N 1.190 121.572 120.400 -0.030 0.000 2.117 6 D HA -0.007 4.633 4.640 -0.000 0.000 0.197 6 D C 1.900 178.172 176.300 -0.045 0.000 0.987 6 D CA 0.937 54.936 54.000 -0.001 0.000 0.829 6 D CB -0.548 40.288 40.800 0.060 0.000 0.961 6 D HN 0.337 nan 8.370 nan 0.000 0.460 7 L N 1.026 122.181 121.223 -0.113 0.000 1.955 7 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 7 L C 2.357 179.146 176.870 -0.135 0.000 1.072 7 L CA 1.348 56.106 54.840 -0.136 0.000 0.755 7 L CB -0.603 41.349 42.059 -0.179 0.000 0.888 7 L HN 0.031 nan 8.230 nan 0.000 0.432 8 I N -0.448 120.039 120.570 -0.139 0.000 2.185 8 I HA -0.399 3.771 4.170 -0.000 0.000 0.246 8 I C 2.364 178.521 176.117 0.067 0.000 1.088 8 I CA 1.616 62.869 61.300 -0.078 0.000 1.347 8 I CB -0.739 37.276 38.000 0.024 0.000 1.041 8 I HN 0.488 nan 8.210 nan 0.000 0.415 9 N N 1.134 119.888 118.700 0.089 0.000 2.007 9 N HA -0.181 4.559 4.740 -0.000 0.000 0.197 9 N C 1.851 177.428 175.510 0.112 0.000 1.050 9 N CA 2.047 55.182 53.050 0.143 0.000 0.856 9 N CB -0.148 38.385 38.487 0.078 0.000 1.050 9 N HN 0.355 nan 8.380 nan 0.000 0.423 10 A N 1.100 123.933 122.820 0.021 0.000 2.125 10 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 10 A C 2.394 179.948 177.584 -0.050 0.000 1.156 10 A CA 0.706 52.740 52.037 -0.004 0.000 0.671 10 A CB -0.477 18.512 19.000 -0.018 0.000 0.794 10 A HN 0.273 nan 8.150 nan 0.000 0.459 11 L N -1.735 119.396 121.223 -0.153 0.000 2.056 11 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 11 L C 0.325 177.053 176.870 -0.236 0.000 1.078 11 L CA 0.446 55.126 54.840 -0.265 0.000 0.749 11 L CB -0.483 41.286 42.059 -0.483 0.000 0.901 11 L HN 0.468 nan 8.230 nan 0.000 0.433 12 Y N 1.141 121.459 120.300 0.031 0.000 2.640 12 Y HA 0.020 4.570 4.550 -0.000 0.000 0.355 12 Y C 0.500 176.431 175.900 0.051 0.000 1.088 12 Y CA -0.928 57.205 58.100 0.055 0.000 1.443 12 Y CB -0.903 37.585 38.460 0.046 0.000 1.224 12 Y HN 0.092 nan 8.280 nan 0.000 0.516 13 D N 3.352 123.859 120.400 0.178 0.000 5.634 13 D HA -0.275 4.365 4.640 -0.000 0.000 0.182 13 D C 0.652 177.000 176.300 0.081 0.000 1.159 13 D CA 0.851 54.920 54.000 0.114 0.000 0.915 13 D CB 0.247 41.118 40.800 0.120 0.000 1.209 13 D HN 0.905 nan 8.370 nan 0.000 0.675 14 E N 2.579 122.806 120.200 0.045 0.000 2.452 14 E HA 0.072 4.422 4.350 -0.000 0.000 0.197 14 E C 0.754 177.362 176.600 0.014 0.000 1.022 14 E CA 0.140 56.560 56.400 0.034 0.000 0.890 14 E CB 0.275 29.990 29.700 0.025 0.000 0.918 14 E HN 0.684 nan 8.360 nan 0.000 0.496 15 N N -0.077 118.624 118.700 0.001 0.000 2.565 15 N HA -0.103 4.637 4.740 -0.000 0.000 0.236 15 N C -0.896 174.586 175.510 -0.047 0.000 1.542 15 N CA -0.100 52.942 53.050 -0.014 0.000 2.933 15 N CB 0.051 38.529 38.487 -0.014 0.000 1.489 15 N HN 0.075 nan 8.380 nan 0.000 1.057 16 Q N 1.897 121.654 119.800 -0.072 0.000 2.314 16 Q HA 0.302 4.642 4.340 -0.000 0.000 0.258 16 Q C -0.810 175.066 176.000 -0.207 0.000 0.954 16 Q CA 0.186 55.880 55.803 -0.182 0.000 0.890 16 Q CB 1.494 30.083 28.738 -0.247 0.000 1.210 16 Q HN -0.073 nan 8.270 nan 0.000 0.410 17 K N 3.479 123.690 120.400 -0.315 0.000 2.507 17 K HA 0.229 4.549 4.320 -0.000 0.000 0.251 17 K C -1.687 174.674 176.600 -0.397 0.000 0.943 17 K CA -0.815 55.342 56.287 -0.216 0.000 0.794 17 K CB 1.254 33.711 32.500 -0.071 0.000 1.188 17 K HN 0.642 nan 8.250 nan 0.000 0.428 18 Y N 3.336 123.506 120.300 -0.216 0.000 2.585 18 Y HA 0.066 4.615 4.550 -0.000 0.000 0.354 18 Y C 0.959 176.898 175.900 0.064 0.000 1.024 18 Y CA -0.269 57.672 58.100 -0.266 0.000 1.321 18 Y CB 0.321 38.666 38.460 -0.192 0.000 1.151 18 Y HN 0.408 nan 8.280 nan 0.000 0.525 19 D N 1.061 121.578 120.400 0.194 0.000 2.908 19 D HA 0.065 4.705 4.640 -0.000 0.000 0.361 19 D C -1.069 175.353 176.300 0.202 0.000 1.416 19 D CA -0.083 54.022 54.000 0.176 0.000 0.796 19 D CB -0.164 40.674 40.800 0.063 0.000 1.185 19 D HN 0.221 nan 8.370 nan 0.000 0.451 20 V N 2.017 122.141 119.914 0.350 0.000 2.387 20 V HA 0.009 4.129 4.120 -0.000 0.000 0.260 20 V C 1.790 177.957 176.094 0.121 0.000 1.054 20 V CA -0.386 62.023 62.300 0.181 0.000 0.967 20 V CB 0.478 32.339 31.823 0.063 0.000 1.036 20 V HN 0.634 nan 8.190 nan 0.000 0.481 21 C N 2.926 122.244 119.300 0.029 0.000 2.519 21 C HA 0.643 5.103 4.460 -0.000 0.000 0.281 21 C C 1.144 176.104 174.990 -0.050 0.000 1.331 21 C CA 0.292 59.289 59.018 -0.034 0.000 1.725 21 C CB -1.054 26.637 27.740 -0.082 0.000 2.079 21 C HN 0.847 nan 8.230 nan 0.000 0.496 22 G N -0.371 108.409 108.800 -0.033 0.000 2.634 22 G HA2 0.565 4.525 3.960 -0.000 0.000 0.309 22 G HA3 0.565 4.525 3.960 -0.000 0.000 0.309 22 G C -1.594 173.311 174.900 0.008 0.000 1.299 22 G CA -0.578 44.513 45.100 -0.015 0.000 0.798 22 G HN 0.135 nan 8.290 nan 0.000 0.490 23 I N 0.535 121.137 120.570 0.053 0.000 2.525 23 I HA 0.575 4.745 4.170 -0.000 0.000 0.301 23 I C -0.702 175.481 176.117 0.109 0.000 0.992 23 I CA -0.668 60.658 61.300 0.045 0.000 1.162 23 I CB 1.799 39.798 38.000 -0.001 0.000 1.332 23 I HN 0.437 nan 8.210 nan 0.000 0.458 24 I N 4.240 124.847 120.570 0.063 0.000 2.533 24 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 24 I C 0.004 176.157 176.117 0.059 0.000 1.056 24 I CA -0.115 61.244 61.300 0.097 0.000 1.057 24 I CB 1.795 39.835 38.000 0.066 0.000 1.240 24 I HN 0.680 nan 8.210 nan 0.000 0.423 25 S N 5.463 121.227 115.700 0.107 0.000 2.616 25 S HA 0.561 5.031 4.470 -0.000 0.000 0.277 25 S C 1.189 175.825 174.600 0.059 0.000 1.234 25 S CA -0.071 58.167 58.200 0.064 0.000 1.028 25 S CB 1.825 65.097 63.200 0.120 0.000 0.988 25 S HN 0.874 nan 8.310 nan 0.000 0.522 26 A N 1.520 124.358 122.820 0.031 0.000 2.084 26 A HA -0.141 4.179 4.320 -0.000 0.000 0.221 26 A C 1.934 179.539 177.584 0.036 0.000 1.161 26 A CA 1.646 53.698 52.037 0.026 0.000 0.653 26 A CB -0.825 18.183 19.000 0.012 0.000 0.802 26 A HN 0.921 nan 8.150 nan 0.000 0.457 27 E N -0.798 119.435 120.200 0.054 0.000 2.516 27 E HA 0.131 4.481 4.350 -0.000 0.000 0.199 27 E C 1.287 177.917 176.600 0.050 0.000 1.069 27 E CA 0.783 57.215 56.400 0.052 0.000 0.876 27 E CB -1.281 28.454 29.700 0.059 0.000 0.843 27 E HN 1.121 nan 8.360 nan 0.000 0.530 28 G N 0.776 109.610 108.800 0.058 0.000 2.179 28 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.260 28 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.260 28 G C 0.081 175.017 174.900 0.061 0.000 0.977 28 G CA 0.268 45.398 45.100 0.050 0.000 0.641 28 G HN 0.196 nan 8.290 nan 0.000 0.533 29 K N 0.722 121.173 120.400 0.086 0.000 2.185 29 K HA 0.538 4.858 4.320 -0.000 0.000 0.269 29 K C 0.686 177.352 176.600 0.109 0.000 0.987 29 K CA -0.674 55.643 56.287 0.050 0.000 0.865 29 K CB 1.578 34.057 32.500 -0.035 0.000 1.090 29 K HN 0.321 nan 8.250 nan 0.000 0.450 30 I N 3.506 124.115 120.570 0.065 0.000 2.395 30 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 30 I C -0.483 175.674 176.117 0.066 0.000 1.023 30 I CA -0.602 60.779 61.300 0.134 0.000 1.350 30 I CB 0.079 38.148 38.000 0.115 0.000 1.409 30 I HN 0.339 nan 8.210 nan 0.000 0.507 31 Y N 6.876 127.224 120.300 0.080 0.000 2.356 31 Y HA 0.371 4.921 4.550 -0.000 0.000 0.334 31 Y C -2.043 173.874 175.900 0.029 0.000 0.958 31 Y CA -3.035 55.113 58.100 0.081 0.000 1.196 31 Y CB 0.701 39.188 38.460 0.046 0.000 1.137 31 Y HN 0.429 nan 8.280 nan 0.000 0.485 32 P HA 0.123 nan 4.420 nan 0.000 0.273 32 P C -0.408 176.925 177.300 0.055 0.000 1.250 32 P CA -0.204 62.908 63.100 0.021 0.000 0.793 32 P CB 1.302 32.961 31.700 -0.069 0.000 1.011 33 L N -0.501 120.733 121.223 0.019 0.000 2.431 33 L HA 0.761 5.101 4.340 -0.000 0.000 0.260 33 L C 1.201 178.091 176.870 0.034 0.000 1.098 33 L CA -0.369 54.487 54.840 0.027 0.000 0.800 33 L CB 0.740 42.814 42.059 0.026 0.000 1.210 33 L HN 0.514 nan 8.230 nan 0.000 0.465 34 G N -1.251 107.570 108.800 0.035 0.000 2.725 34 G HA2 0.331 4.291 3.960 -0.000 0.000 0.288 34 G HA3 0.331 4.291 3.960 -0.000 0.000 0.288 34 G C -0.164 174.760 174.900 0.040 0.000 1.399 34 G CA -0.413 44.709 45.100 0.036 0.000 0.859 34 G HN 0.467 nan 8.290 nan 0.000 0.479 35 S N 0.210 115.931 115.700 0.034 0.000 2.693 35 S HA -0.020 4.450 4.470 -0.000 0.000 0.243 35 S C 0.626 175.244 174.600 0.029 0.000 0.973 35 S CA 0.276 58.495 58.200 0.032 0.000 0.969 35 S CB -0.291 62.896 63.200 -0.021 0.000 0.771 35 S HN 0.564 nan 8.310 nan 0.000 0.542 36 D N 1.677 122.092 120.400 0.027 0.000 2.358 36 D HA 0.054 4.694 4.640 -0.000 0.000 0.258 36 D C 0.888 177.212 176.300 0.042 0.000 1.223 36 D CA 0.336 54.352 54.000 0.027 0.000 0.886 36 D CB 1.028 41.838 40.800 0.015 0.000 1.120 36 D HN 0.019 nan 8.370 nan 0.000 0.482 37 T N 3.803 118.397 114.554 0.066 0.000 2.867 37 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 37 T C 1.655 176.403 174.700 0.080 0.000 1.057 37 T CA 1.036 63.201 62.100 0.107 0.000 1.136 37 T CB 0.140 69.088 68.868 0.133 0.000 0.874 37 T HN 0.445 nan 8.240 nan 0.000 0.466 38 K N 0.399 120.829 120.400 0.050 0.000 2.442 38 K HA 0.044 4.364 4.320 -0.000 0.000 0.198 38 K C 1.617 178.222 176.600 0.008 0.000 1.042 38 K CA 0.531 56.838 56.287 0.032 0.000 0.958 38 K CB 0.183 32.697 32.500 0.023 0.000 0.766 38 K HN 0.203 nan 8.250 nan 0.000 0.474 39 V N -0.008 119.903 119.914 -0.005 0.000 3.484 39 V HA 0.015 4.135 4.120 -0.000 0.000 0.252 39 V C 1.609 177.652 176.094 -0.085 0.000 1.282 39 V CA 0.262 62.534 62.300 -0.047 0.000 1.104 39 V CB 0.109 31.902 31.823 -0.050 0.000 0.868 39 V HN 0.198 nan 8.190 nan 0.000 0.457 40 L N 0.488 121.683 121.223 -0.047 0.000 2.141 40 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 40 L C 2.626 179.502 176.870 0.010 0.000 1.094 40 L CA 1.540 56.325 54.840 -0.092 0.000 0.763 40 L CB -0.428 41.615 42.059 -0.027 0.000 0.908 40 L HN 0.429 nan 8.230 nan 0.000 0.437 41 S N -0.657 115.094 115.700 0.085 0.000 2.365 41 S HA -0.239 4.231 4.470 -0.000 0.000 0.221 41 S C 1.938 176.555 174.600 0.028 0.000 1.037 41 S CA 2.098 60.375 58.200 0.128 0.000 1.060 41 S CB -0.828 62.434 63.200 0.104 0.000 0.974 41 S HN 0.378 nan 8.310 nan 0.000 0.427 42 T N 2.650 117.173 114.554 -0.052 0.000 2.699 42 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 42 T C 1.762 176.308 174.700 -0.257 0.000 1.036 42 T CA 1.538 63.570 62.100 -0.113 0.000 1.147 42 T CB -0.642 68.162 68.868 -0.107 0.000 0.862 42 T HN 0.298 nan 8.240 nan 0.000 0.446 43 I N 0.158 120.482 120.570 -0.411 0.000 2.264 43 I HA -0.156 4.014 4.170 -0.000 0.000 0.248 43 I C 1.909 177.369 176.117 -1.096 0.000 1.111 43 I CA 1.339 62.174 61.300 -0.774 0.000 1.382 43 I CB -0.435 37.051 38.000 -0.857 0.000 1.060 43 I HN 0.163 nan 8.210 nan 0.000 0.418 44 F N 0.741 120.363 119.950 -0.546 0.000 2.134 44 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 44 F C 2.604 178.236 175.800 -0.280 0.000 1.097 44 F CA 1.814 59.497 58.000 -0.528 0.000 1.264 44 F CB -0.621 38.035 39.000 -0.574 0.000 1.001 44 F HN 0.145 nan 8.300 nan 0.000 0.479 45 E N 0.684 120.889 120.200 0.008 0.000 2.106 45 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 45 E C 2.135 178.812 176.600 0.127 0.000 0.984 45 E CA 0.928 57.431 56.400 0.172 0.000 0.806 45 E CB -0.314 29.474 29.700 0.147 0.000 0.750 45 E HN 0.428 nan 8.360 nan 0.000 0.458 46 L N -0.152 121.010 121.223 -0.102 0.000 2.362 46 L HA -0.036 4.304 4.340 -0.000 0.000 0.219 46 L C 1.485 178.342 176.870 -0.022 0.000 1.134 46 L CA 1.123 55.891 54.840 -0.121 0.000 0.807 46 L CB -0.180 41.710 42.059 -0.283 0.000 0.927 46 L HN 0.087 nan 8.230 nan 0.000 0.447 47 F N -0.578 119.347 119.950 -0.042 0.000 2.416 47 F HA 0.045 4.572 4.527 0.000 0.000 0.296 47 F C 2.526 178.336 175.800 0.017 0.000 1.099 47 F CA 0.830 58.800 58.000 -0.050 0.000 1.427 47 F CB -0.860 38.141 39.000 0.002 0.000 1.079 47 F HN 0.143 nan 8.300 nan 0.000 0.536 48 S N -0.195 115.676 115.700 0.285 0.000 2.388 48 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 48 S C 2.052 176.629 174.600 -0.037 0.000 1.034 48 S CA 0.423 58.700 58.200 0.129 0.000 0.963 48 S CB -0.434 62.837 63.200 0.118 0.000 0.827 48 S HN 0.318 nan 8.310 nan 0.000 0.481 49 R N 2.138 122.667 120.500 0.048 0.000 2.211 49 R HA -0.099 4.241 4.340 -0.000 0.000 0.240 49 R C -1.216 175.103 176.300 0.033 0.000 1.144 49 R CA 1.372 57.523 56.100 0.085 0.000 0.992 49 R CB -0.984 29.526 30.300 0.350 0.000 0.869 49 R HN 0.342 nan 8.270 nan 0.000 0.462 50 P HA 0.028 nan 4.420 nan 0.000 0.220 50 P C 1.134 178.423 177.300 -0.019 0.000 1.154 50 P CA 1.011 64.118 63.100 0.011 0.000 0.830 50 P CB 0.065 31.776 31.700 0.019 0.000 0.803 51 I N -1.555 118.993 120.570 -0.037 0.000 2.617 51 I HA -0.106 4.064 4.170 -0.000 0.000 0.256 51 I C 2.290 178.352 176.117 -0.092 0.000 1.167 51 I CA 0.859 62.125 61.300 -0.057 0.000 1.469 51 I CB -0.511 37.455 38.000 -0.056 0.000 1.098 51 I HN -0.180 nan 8.210 nan 0.000 0.436 52 I N 0.796 121.274 120.570 -0.153 0.000 2.110 52 I HA -0.269 3.901 4.170 -0.000 0.000 0.236 52 I C 2.375 178.421 176.117 -0.117 0.000 1.068 52 I CA 1.322 62.503 61.300 -0.199 0.000 1.333 52 I CB -0.566 37.197 38.000 -0.395 0.000 1.054 52 I HN 0.258 nan 8.210 nan 0.000 0.402 53 N N 0.961 119.611 118.700 -0.082 0.000 2.133 53 N HA -0.281 4.459 4.740 -0.000 0.000 0.193 53 N C 1.768 177.272 175.510 -0.011 0.000 1.012 53 N CA 1.584 54.619 53.050 -0.025 0.000 0.871 53 N CB -0.193 38.296 38.487 0.004 0.000 1.011 53 N HN 0.352 nan 8.380 nan 0.000 0.435 54 K N 0.636 121.026 120.400 -0.017 0.000 1.965 54 K HA -0.123 4.197 4.320 -0.000 0.000 0.218 54 K C 2.076 178.693 176.600 0.027 0.000 1.048 54 K CA 1.136 57.425 56.287 0.003 0.000 0.960 54 K CB -0.056 32.441 32.500 -0.004 0.000 0.732 54 K HN -0.039 nan 8.250 nan 0.000 0.444 55 I N 1.587 122.166 120.570 0.015 0.000 2.087 55 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 55 I C 2.575 178.750 176.117 0.096 0.000 1.054 55 I CA 1.818 63.151 61.300 0.054 0.000 1.311 55 I CB -1.926 36.044 38.000 -0.050 0.000 1.024 55 I HN 0.336 nan 8.210 nan 0.000 0.402 56 A N 0.198 123.021 122.820 0.005 0.000 2.023 56 A HA -0.331 3.989 4.320 -0.000 0.000 0.223 56 A C 2.351 180.021 177.584 0.143 0.000 1.180 56 A CA 2.503 54.558 52.037 0.030 0.000 0.659 56 A CB -0.874 18.110 19.000 -0.026 0.000 0.817 56 A HN 0.610 nan 8.150 nan 0.000 0.466 57 E N 0.388 120.649 120.200 0.101 0.000 2.016 57 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 57 E C 1.563 178.225 176.600 0.102 0.000 0.985 57 E CA 1.398 57.848 56.400 0.084 0.000 0.802 57 E CB -0.175 29.554 29.700 0.047 0.000 0.762 57 E HN 0.726 nan 8.360 nan 0.000 0.448 58 K N -0.766 119.709 120.400 0.124 0.000 2.706 58 K HA -0.019 4.301 4.320 -0.000 0.000 0.217 58 K C 0.407 177.035 176.600 0.045 0.000 1.019 58 K CA 0.549 56.881 56.287 0.075 0.000 1.181 58 K CB 0.106 32.635 32.500 0.049 0.000 0.940 58 K HN 0.300 nan 8.250 nan 0.000 0.491 59 H N -0.688 118.448 119.070 0.109 0.000 3.771 59 H HA 0.100 4.656 4.556 -0.000 0.000 0.260 59 H C 0.683 176.112 175.328 0.169 0.000 1.158 59 H CA 0.441 56.599 56.048 0.183 0.000 1.170 59 H CB 1.647 31.572 29.762 0.272 0.000 1.539 59 H HN 0.546 nan 8.280 nan 0.000 0.634 60 G N 1.193 110.111 108.800 0.197 0.000 2.137 60 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.237 60 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.237 60 G C -0.629 174.271 174.900 -0.001 0.000 1.002 60 G CA 0.115 45.245 45.100 0.051 0.000 0.702 60 G HN 0.245 nan 8.290 nan 0.000 0.515 61 Y N -0.656 119.637 120.300 -0.012 0.000 2.457 61 Y HA 0.743 5.293 4.550 -0.000 0.000 0.333 61 Y C 1.104 176.906 175.900 -0.163 0.000 1.119 61 Y CA -1.330 56.721 58.100 -0.082 0.000 1.143 61 Y CB 1.053 39.472 38.460 -0.069 0.000 1.230 61 Y HN 0.120 nan 8.280 nan 0.000 0.469 62 I N 1.767 122.242 120.570 -0.159 0.000 2.566 62 I HA 0.396 4.566 4.170 -0.000 0.000 0.303 62 I C -0.860 175.106 176.117 -0.250 0.000 0.983 62 I CA -0.921 60.210 61.300 -0.282 0.000 1.235 62 I CB 1.360 39.083 38.000 -0.461 0.000 1.386 62 I HN 0.194 nan 8.210 nan 0.000 0.494 63 V N 4.532 124.365 119.914 -0.135 0.000 2.495 63 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 63 V C -0.555 175.537 176.094 -0.004 0.000 1.031 63 V CA -0.613 61.666 62.300 -0.035 0.000 0.871 63 V CB 1.614 33.455 31.823 0.030 0.000 0.988 63 V HN 0.685 nan 8.190 nan 0.000 0.432 64 E N 3.217 123.448 120.200 0.051 0.000 2.279 64 E HA 0.370 4.720 4.350 -0.000 0.000 0.252 64 E C -0.969 175.664 176.600 0.055 0.000 0.894 64 E CA -0.516 55.929 56.400 0.074 0.000 0.785 64 E CB 2.225 32.018 29.700 0.155 0.000 1.237 64 E HN 0.702 nan 8.360 nan 0.000 0.418 65 E N 3.188 123.388 120.200 -0.001 0.000 2.390 65 E HA 0.137 4.487 4.350 -0.000 0.000 0.261 65 E C -2.075 174.493 176.600 -0.052 0.000 1.076 65 E CA -1.564 54.783 56.400 -0.088 0.000 0.905 65 E CB 0.399 30.018 29.700 -0.134 0.000 0.984 65 E HN 0.218 nan 8.360 nan 0.000 0.427 66 P HA 0.015 nan 4.420 nan 0.000 0.275 66 P C -0.148 177.114 177.300 -0.063 0.000 1.227 66 P CA -0.066 63.005 63.100 -0.048 0.000 0.781 66 P CB 1.130 32.814 31.700 -0.025 0.000 0.906 67 K N 1.519 121.872 120.400 -0.077 0.000 2.062 67 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 67 K C 0.628 177.177 176.600 -0.084 0.000 1.051 67 K CA 1.122 57.361 56.287 -0.080 0.000 0.941 67 K CB 0.191 32.636 32.500 -0.091 0.000 0.719 67 K HN 0.531 nan 8.250 nan 0.000 0.440 68 Q N -0.044 119.683 119.800 -0.122 0.000 2.221 68 Q HA 0.059 4.399 4.340 -0.000 0.000 0.242 68 Q C 0.478 176.477 176.000 -0.002 0.000 0.940 68 Q CA -0.197 55.553 55.803 -0.089 0.000 0.896 68 Q CB 1.641 30.275 28.738 -0.173 0.000 1.226 68 Q HN 0.141 nan 8.270 nan 0.000 0.463 69 Q N 0.917 120.735 119.800 0.030 0.000 2.297 69 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 69 Q C -0.177 175.883 176.000 0.100 0.000 0.962 69 Q CA 0.944 56.776 55.803 0.048 0.000 0.879 69 Q CB 0.431 29.185 28.738 0.027 0.000 0.947 69 Q HN 0.476 nan 8.270 nan 0.000 0.462 70 N N 0.518 119.337 118.700 0.198 0.000 2.535 70 N HA 0.149 4.889 4.740 -0.000 0.000 0.294 70 N C -1.580 174.033 175.510 0.170 0.000 1.408 70 N CA -0.017 53.133 53.050 0.166 0.000 0.927 70 N CB 0.622 39.169 38.487 0.101 0.000 1.276 70 N HN 0.166 nan 8.380 nan 0.000 0.505 71 H N -0.715 118.389 119.070 0.056 0.000 2.622 71 H HA 0.326 4.882 4.556 -0.000 0.000 0.363 71 H C -1.008 174.381 175.328 0.102 0.000 1.151 71 H CA -0.625 55.472 56.048 0.082 0.000 1.184 71 H CB 1.454 31.240 29.762 0.041 0.000 1.643 71 H HN 0.150 nan 8.280 nan 0.000 0.531 72 Y N 4.049 124.372 120.300 0.038 0.000 2.387 72 Y HA 0.579 5.129 4.550 -0.000 0.000 0.330 72 Y C -2.985 172.851 175.900 -0.106 0.000 1.133 72 Y CA -2.237 55.844 58.100 -0.031 0.000 1.152 72 Y CB 1.675 40.109 38.460 -0.044 0.000 1.215 72 Y HN 0.458 nan 8.280 nan 0.000 0.466 73 P HA 0.239 nan 4.420 nan 0.000 0.295 73 P C -0.516 176.590 177.300 -0.323 0.000 1.303 73 P CA -0.255 62.367 63.100 -0.796 0.000 0.907 73 P CB 2.058 32.894 31.700 -1.441 0.000 1.322 74 D N -0.584 119.691 120.400 -0.210 0.000 2.126 74 D HA -0.100 4.540 4.640 -0.000 0.000 0.190 74 D C 0.292 176.167 176.300 -0.708 0.000 1.001 74 D CA 2.001 55.754 54.000 -0.412 0.000 0.841 74 D CB -0.237 40.372 40.800 -0.319 0.000 0.949 74 D HN 0.333 nan 8.370 nan 0.000 0.446 75 F N -0.851 119.048 119.950 -0.084 0.000 2.563 75 F HA 0.388 4.915 4.527 0.000 0.000 0.316 75 F C 0.150 175.905 175.800 -0.076 0.000 1.076 75 F CA -0.875 57.087 58.000 -0.063 0.000 0.921 75 F CB 2.097 41.070 39.000 -0.045 0.000 1.209 75 F HN -0.501 nan 8.300 nan 0.000 0.462 76 T N 3.961 118.599 114.554 0.140 0.000 3.009 76 T HA 0.534 4.884 4.350 -0.000 0.000 0.346 76 T C -0.566 174.171 174.700 0.062 0.000 1.092 76 T CA -0.395 61.774 62.100 0.114 0.000 1.080 76 T CB 0.161 69.135 68.868 0.176 0.000 1.037 76 T HN 0.207 nan 8.240 nan 0.000 0.487 77 L N 4.229 125.441 121.223 -0.018 0.000 2.399 77 L HA 0.757 5.097 4.340 -0.000 0.000 0.266 77 L C -0.269 176.686 176.870 0.142 0.000 1.114 77 L CA -0.403 54.411 54.840 -0.045 0.000 0.804 77 L CB 0.257 42.165 42.059 -0.251 0.000 1.146 77 L HN 0.711 nan 8.230 nan 0.000 0.451 78 Y N -0.940 119.484 120.300 0.207 0.000 2.879 78 Y HA 0.440 4.990 4.550 -0.000 0.000 0.385 78 Y C -1.971 173.932 175.900 0.004 0.000 1.153 78 Y CA -1.849 56.336 58.100 0.142 0.000 1.245 78 Y CB 0.755 39.126 38.460 -0.148 0.000 1.472 78 Y HN 0.458 nan 8.280 nan 0.000 0.490 79 K N 3.597 124.075 120.400 0.131 0.000 2.274 79 K HA 0.360 4.679 4.320 -0.000 0.000 0.262 79 K C -2.315 174.389 176.600 0.174 0.000 0.961 79 K CA -1.904 54.364 56.287 -0.031 0.000 0.833 79 K CB 2.281 34.628 32.500 -0.254 0.000 1.102 79 K HN 0.432 nan 8.250 nan 0.000 0.436 80 P HA -0.308 nan 4.420 nan 0.000 0.216 80 P C 1.050 178.376 177.300 0.044 0.000 1.157 80 P CA 1.733 64.928 63.100 0.160 0.000 0.880 80 P CB 0.126 31.881 31.700 0.092 0.000 0.791 81 S N 0.119 115.820 115.700 0.001 0.000 2.359 81 S HA -0.193 4.277 4.470 -0.000 0.000 0.222 81 S C 1.195 175.770 174.600 -0.041 0.000 1.038 81 S CA 1.258 59.443 58.200 -0.026 0.000 1.051 81 S CB -1.259 61.917 63.200 -0.041 0.000 0.944 81 S HN 0.213 nan 8.310 nan 0.000 0.433 82 E N 2.690 122.857 120.200 -0.055 0.000 2.373 82 E HA 0.292 4.642 4.350 -0.000 0.000 0.233 82 E C -2.554 173.985 176.600 -0.101 0.000 1.035 82 E CA -2.150 54.205 56.400 -0.075 0.000 0.930 82 E CB 1.116 30.771 29.700 -0.075 0.000 1.278 82 E HN 0.356 nan 8.360 nan 0.000 0.452 83 P HA 0.264 nan 4.420 nan 0.000 0.218 83 P C -0.578 176.519 177.300 -0.339 0.000 1.826 83 P CA -0.011 62.907 63.100 -0.304 0.000 0.946 83 P CB 0.403 31.956 31.700 -0.245 0.000 1.728 84 N N -0.455 118.085 118.700 -0.267 0.000 1.938 84 N HA 0.083 4.823 4.740 -0.000 0.000 0.225 84 N C 0.087 175.468 175.510 -0.214 0.000 1.400 84 N CA 0.023 52.929 53.050 -0.239 0.000 0.772 84 N CB 0.554 38.954 38.487 -0.145 0.000 1.124 84 N HN -0.022 nan 8.380 nan 0.000 0.513 85 K N 1.278 121.565 120.400 -0.189 0.000 2.598 85 K HA 0.269 4.589 4.320 -0.000 0.000 0.226 85 K C -0.728 175.780 176.600 -0.154 0.000 1.156 85 K CA -0.106 56.106 56.287 -0.124 0.000 1.122 85 K CB 0.490 32.960 32.500 -0.051 0.000 1.739 85 K HN -0.105 nan 8.250 nan 0.000 0.472 86 K N 2.105 122.310 120.400 -0.325 0.000 2.183 86 K HA 0.383 4.703 4.320 -0.000 0.000 0.274 86 K C 0.009 176.397 176.600 -0.354 0.000 1.009 86 K CA -0.516 55.508 56.287 -0.437 0.000 0.888 86 K CB 1.727 33.619 32.500 -1.013 0.000 1.078 86 K HN 0.200 nan 8.250 nan 0.000 0.459 87 I N 1.158 121.560 120.570 -0.279 0.000 2.918 87 I HA 0.414 4.584 4.170 -0.000 0.000 0.316 87 I C -0.254 175.713 176.117 -0.250 0.000 1.001 87 I CA -0.661 60.385 61.300 -0.423 0.000 1.142 87 I CB 1.738 39.335 38.000 -0.672 0.000 1.356 87 I HN 0.602 nan 8.210 nan 0.000 0.524 88 A N 5.123 127.698 122.820 -0.408 0.000 2.414 88 A HA 0.719 5.039 4.320 -0.000 0.000 0.286 88 A C -0.942 176.517 177.584 -0.208 0.000 1.073 88 A CA -0.389 51.486 52.037 -0.270 0.000 0.727 88 A CB 0.684 19.399 19.000 -0.476 0.000 1.215 88 A HN 0.527 nan 8.150 nan 0.000 0.430 89 I N 1.405 121.938 120.570 -0.061 0.000 2.441 89 I HA 0.523 4.693 4.170 -0.000 0.000 0.295 89 I C -1.012 175.217 176.117 0.188 0.000 0.994 89 I CA -0.576 60.786 61.300 0.103 0.000 1.144 89 I CB 2.145 40.200 38.000 0.092 0.000 1.314 89 I HN 0.555 nan 8.210 nan 0.000 0.445 90 D N 5.784 126.305 120.400 0.203 0.000 2.855 90 D HA 0.401 5.041 4.640 -0.000 0.000 0.241 90 D C -0.598 175.819 176.300 0.194 0.000 1.277 90 D CA -0.369 53.764 54.000 0.221 0.000 0.918 90 D CB 1.779 42.741 40.800 0.270 0.000 1.462 90 D HN 0.220 nan 8.370 nan 0.000 0.559 91 I N 3.576 124.294 120.570 0.246 0.000 2.471 91 I HA 0.193 4.363 4.170 -0.000 0.000 0.286 91 I C 0.253 176.485 176.117 0.191 0.000 1.079 91 I CA -0.098 61.341 61.300 0.233 0.000 1.398 91 I CB 0.329 38.541 38.000 0.352 0.000 1.403 91 I HN 0.185 nan 8.210 nan 0.000 0.530 92 K N 5.147 125.626 120.400 0.131 0.000 2.471 92 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 92 K C -0.187 176.578 176.600 0.276 0.000 0.938 92 K CA -0.658 55.727 56.287 0.164 0.000 0.796 92 K CB 2.456 35.013 32.500 0.095 0.000 1.161 92 K HN 0.702 nan 8.250 nan 0.000 0.425 93 T N -1.190 113.556 114.554 0.320 0.000 2.948 93 T HA 0.612 4.962 4.350 -0.000 0.000 0.285 93 T C -0.151 174.737 174.700 0.312 0.000 1.019 93 T CA -0.547 61.734 62.100 0.302 0.000 1.013 93 T CB 2.011 70.924 68.868 0.076 0.000 1.117 93 T HN 0.481 nan 8.240 nan 0.000 0.533 94 T N 0.701 115.350 114.554 0.158 0.000 2.893 94 T HA 0.496 4.846 4.350 -0.000 0.000 0.337 94 T C -2.080 172.277 174.700 -0.572 0.000 1.587 94 T CA -0.815 61.144 62.100 -0.235 0.000 1.066 94 T CB 0.966 69.379 68.868 -0.758 0.000 1.414 94 T HN 0.864 nan 8.240 nan 0.000 0.488 95 Y N 0.796 120.663 120.300 -0.721 0.000 2.587 95 Y HA 0.877 5.427 4.550 -0.000 0.000 0.337 95 Y C -0.108 175.506 175.900 -0.476 0.000 1.065 95 Y CA -0.749 56.787 58.100 -0.941 0.000 1.126 95 Y CB 1.462 39.418 38.460 -0.840 0.000 1.279 95 Y HN 0.682 nan 8.280 nan 0.000 0.489 96 T N -1.016 113.360 114.554 -0.296 0.000 2.916 96 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 96 T C -0.533 174.216 174.700 0.082 0.000 1.055 96 T CA -0.740 61.241 62.100 -0.200 0.000 1.009 96 T CB 2.130 70.902 68.868 -0.159 0.000 1.118 96 T HN 0.900 nan 8.240 nan 0.000 0.497 97 N N -0.038 118.695 118.700 0.055 0.000 2.414 97 N HA 0.180 4.920 4.740 -0.000 0.000 0.189 97 N C 0.166 175.708 175.510 0.054 0.000 1.039 97 N CA -0.001 53.115 53.050 0.111 0.000 0.889 97 N CB 0.345 38.905 38.487 0.123 0.000 1.085 97 N HN 0.584 nan 8.380 nan 0.000 0.442 98 K N 1.335 121.749 120.400 0.023 0.000 2.371 98 K HA 0.189 4.509 4.320 -0.000 0.000 0.251 98 K C -1.304 175.299 176.600 0.005 0.000 0.934 98 K CA -0.451 55.847 56.287 0.019 0.000 0.798 98 K CB 1.494 34.007 32.500 0.020 0.000 1.204 98 K HN -0.006 nan 8.250 nan 0.000 0.427 99 E N 2.373 122.579 120.200 0.011 0.000 2.900 99 E HA -0.224 4.126 4.350 -0.000 0.000 0.259 99 E C -0.231 176.385 176.600 0.026 0.000 0.918 99 E CA 0.958 57.365 56.400 0.012 0.000 0.960 99 E CB -0.096 29.614 29.700 0.017 0.000 0.908 99 E HN 0.719 nan 8.360 nan 0.000 0.511 100 N N 1.542 120.262 118.700 0.033 0.000 2.783 100 N HA -0.207 4.532 4.740 -0.000 0.000 0.247 100 N C -0.991 174.546 175.510 0.044 0.000 1.089 100 N CA 0.168 53.279 53.050 0.101 0.000 0.690 100 N CB -0.293 38.300 38.487 0.176 0.000 0.991 100 N HN 0.563 nan 8.380 nan 0.000 0.552 101 E N 0.462 120.614 120.200 -0.080 0.000 2.254 101 E HA 0.312 4.662 4.350 -0.000 0.000 0.261 101 E C -0.226 176.196 176.600 -0.297 0.000 1.051 101 E CA -0.588 55.722 56.400 -0.149 0.000 0.902 101 E CB 1.035 30.673 29.700 -0.103 0.000 1.168 101 E HN 0.135 nan 8.360 nan 0.000 0.423 102 K N 1.734 122.004 120.400 -0.217 0.000 2.218 102 K HA 0.299 4.619 4.320 -0.000 0.000 0.276 102 K C 0.173 176.732 176.600 -0.068 0.000 1.022 102 K CA -0.133 56.090 56.287 -0.105 0.000 0.946 102 K CB 0.576 33.171 32.500 0.159 0.000 1.000 102 K HN 0.409 nan 8.250 nan 0.000 0.468 103 I N -1.233 119.250 120.570 -0.146 0.000 3.436 103 I HA 0.626 4.796 4.170 -0.000 0.000 0.296 103 I C -1.288 174.532 176.117 -0.494 0.000 1.143 103 I CA -1.201 59.851 61.300 -0.413 0.000 1.009 103 I CB 2.032 39.701 38.000 -0.552 0.000 1.301 103 I HN 0.574 nan 8.210 nan 0.000 0.503 104 K N 0.826 120.819 120.400 -0.678 0.000 2.589 104 K HA 0.618 4.938 4.320 -0.000 0.000 0.265 104 K C -2.008 174.263 176.600 -0.549 0.000 0.935 104 K CA -0.599 55.439 56.287 -0.416 0.000 0.850 104 K CB 1.413 33.697 32.500 -0.361 0.000 1.372 104 K HN 0.499 nan 8.250 nan 0.000 0.420 105 F N -0.000 119.937 119.950 -0.020 0.000 2.654 105 F HA 0.592 5.118 4.527 -0.000 0.000 0.334 105 F C -0.040 175.776 175.800 0.027 0.000 1.078 105 F CA -0.982 57.017 58.000 -0.002 0.000 0.986 105 F CB 2.084 41.105 39.000 0.035 0.000 1.362 105 F HN 0.549 nan 8.300 nan 0.000 0.498 106 T N 0.315 115.026 114.554 0.263 0.000 2.767 106 T HA 0.512 4.862 4.350 -0.000 0.000 0.284 106 T C 0.214 174.991 174.700 0.130 0.000 0.973 106 T CA -0.624 61.559 62.100 0.139 0.000 0.996 106 T CB 0.651 69.569 68.868 0.083 0.000 0.927 106 T HN 0.515 nan 8.240 nan 0.000 0.456 107 L N 2.154 123.413 121.223 0.060 0.000 2.685 107 L HA 0.501 4.840 4.340 -0.000 0.000 0.233 107 L C 1.355 178.213 176.870 -0.020 0.000 1.173 107 L CA -0.354 54.508 54.840 0.036 0.000 0.961 107 L CB -1.084 40.998 42.059 0.038 0.000 1.217 107 L HN 1.155 nan 8.230 nan 0.000 0.478 108 G N -0.500 108.273 108.800 -0.044 0.000 2.525 108 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.685 108 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.685 108 G C -0.114 174.657 174.900 -0.215 0.000 1.290 108 G CA -0.756 44.287 45.100 -0.095 0.000 0.915 108 G HN 0.293 nan 8.290 nan 0.000 0.548 109 G N -1.029 107.600 108.800 -0.285 0.000 2.441 109 G HA2 0.571 4.531 3.960 -0.000 0.000 0.243 109 G HA3 0.571 4.531 3.960 -0.000 0.000 0.243 109 G C 0.499 175.136 174.900 -0.437 0.000 1.281 109 G CA 0.779 45.642 45.100 -0.395 0.000 0.854 109 G HN 1.848 nan 8.290 nan 0.000 0.560 110 Y N -0.877 119.220 120.300 -0.338 0.000 2.467 110 Y HA 0.319 4.869 4.550 0.000 0.000 0.250 110 Y C 1.334 177.099 175.900 -0.225 0.000 1.155 110 Y CA -0.030 57.894 58.100 -0.293 0.000 1.249 110 Y CB -0.109 38.243 38.460 -0.180 0.000 1.146 110 Y HN 0.408 nan 8.280 nan 0.000 0.524 111 T N -2.749 111.677 114.554 -0.214 0.000 3.275 111 T HA 0.304 4.654 4.350 -0.000 0.000 0.298 111 T C 0.725 175.293 174.700 -0.220 0.000 0.988 111 T CA 0.236 62.252 62.100 -0.140 0.000 0.936 111 T CB -0.381 68.422 68.868 -0.108 0.000 1.159 111 T HN 0.321 nan 8.240 nan 0.000 0.519 112 S N 1.969 117.440 115.700 -0.382 0.000 3.651 112 S HA 0.373 4.843 4.470 -0.000 0.000 0.201 112 S C 1.386 175.741 174.600 -0.409 0.000 1.028 112 S CA -0.273 57.697 58.200 -0.383 0.000 1.564 112 S CB -0.943 62.048 63.200 -0.349 0.000 0.787 112 S HN 0.300 nan 8.310 nan 0.000 0.627 113 F N 0.754 120.576 119.950 -0.214 0.000 2.529 113 F HA 0.194 4.721 4.527 -0.000 0.000 0.297 113 F C 1.800 177.274 175.800 -0.543 0.000 1.114 113 F CA 0.128 57.983 58.000 -0.243 0.000 1.467 113 F CB -0.821 38.106 39.000 -0.121 0.000 1.096 113 F HN 0.144 nan 8.300 nan 0.000 0.586 114 I N 0.909 120.963 120.570 -0.860 0.000 2.286 114 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 114 I C 2.243 178.126 176.117 -0.389 0.000 1.104 114 I CA 1.367 62.202 61.300 -0.774 0.000 1.397 114 I CB -0.386 37.241 38.000 -0.621 0.000 1.072 114 I HN 0.265 nan 8.210 nan 0.000 0.417 115 R N -0.313 120.029 120.500 -0.262 0.000 2.225 115 R HA 0.110 4.450 4.340 -0.000 0.000 0.194 115 R C 1.512 177.782 176.300 -0.049 0.000 0.957 115 R CA 0.229 56.262 56.100 -0.111 0.000 1.042 115 R CB 0.126 30.378 30.300 -0.079 0.000 1.004 115 R HN 0.320 nan 8.270 nan 0.000 0.509 116 N N 0.406 119.073 118.700 -0.054 0.000 2.322 116 N HA 0.010 4.750 4.740 -0.000 0.000 0.181 116 N C 0.320 175.889 175.510 0.098 0.000 1.088 116 N CA 0.321 53.383 53.050 0.021 0.000 0.885 116 N CB 0.447 38.940 38.487 0.009 0.000 1.013 116 N HN 0.128 nan 8.380 nan 0.000 0.472 117 N N -0.876 117.908 118.700 0.140 0.000 2.804 117 N HA -0.254 4.486 4.740 -0.000 0.000 0.220 117 N C 0.815 176.513 175.510 0.313 0.000 0.878 117 N CA 2.652 55.877 53.050 0.292 0.000 1.387 117 N CB -1.248 37.400 38.487 0.268 0.000 0.940 117 N HN 0.415 nan 8.380 nan 0.000 0.592 118 T N -4.262 110.423 114.554 0.219 0.000 2.955 118 T HA 0.235 4.585 4.350 -0.000 0.000 0.251 118 T C 0.494 175.301 174.700 0.178 0.000 1.002 118 T CA 0.135 62.353 62.100 0.196 0.000 0.970 118 T CB 0.180 69.132 68.868 0.141 0.000 1.091 118 T HN 0.206 nan 8.240 nan 0.000 0.495 119 K N 3.019 123.510 120.400 0.152 0.000 2.366 119 K HA 0.118 4.438 4.320 -0.000 0.000 0.279 119 K C -0.081 176.580 176.600 0.102 0.000 1.098 119 K CA 0.261 56.606 56.287 0.097 0.000 1.087 119 K CB -1.322 31.206 32.500 0.047 0.000 0.901 119 K HN 0.358 nan 8.250 nan 0.000 0.463 120 N N 1.670 120.320 118.700 -0.082 0.000 2.782 120 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 120 N C -0.873 174.568 175.510 -0.115 0.000 1.101 120 N CA 1.106 53.913 53.050 -0.405 0.000 0.764 120 N CB -1.267 37.126 38.487 -0.157 0.000 1.122 120 N HN 0.633 nan 8.380 nan 0.000 0.561 121 I N -0.847 119.782 120.570 0.097 0.000 2.498 121 I HA 0.292 4.462 4.170 -0.000 0.000 0.290 121 I C 1.323 177.576 176.117 0.227 0.000 1.032 121 I CA -0.904 60.438 61.300 0.069 0.000 1.073 121 I CB 1.360 39.225 38.000 -0.225 0.000 1.251 121 I HN -0.173 nan 8.210 nan 0.000 0.426 122 V N 7.032 127.074 119.914 0.213 0.000 2.439 122 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 122 V C -0.132 175.999 176.094 0.061 0.000 1.074 122 V CA 1.805 64.207 62.300 0.170 0.000 1.076 122 V CB -0.969 30.990 31.823 0.227 0.000 0.664 122 V HN 0.619 nan 8.190 nan 0.000 0.461 123 Y N -2.058 118.375 120.300 0.223 0.000 2.524 123 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 123 Y C -2.468 173.606 175.900 0.290 0.000 1.005 123 Y CA -3.315 54.920 58.100 0.224 0.000 1.025 123 Y CB 1.408 39.972 38.460 0.173 0.000 1.275 123 Y HN -0.111 nan 8.280 nan 0.000 0.460 124 P HA -0.108 nan 4.420 nan 0.000 0.258 124 P C 0.902 178.453 177.300 0.419 0.000 1.172 124 P CA 0.478 63.772 63.100 0.323 0.000 0.762 124 P CB 0.149 31.980 31.700 0.218 0.000 0.764 125 F N 4.589 124.709 119.950 0.284 0.000 2.118 125 F HA -0.349 4.178 4.527 -0.000 0.000 0.297 125 F C 1.364 177.381 175.800 0.362 0.000 1.061 125 F CA 2.686 60.877 58.000 0.319 0.000 1.268 125 F CB -0.559 38.628 39.000 0.312 0.000 1.019 125 F HN 0.329 nan 8.300 nan 0.000 0.492 126 D N -0.633 119.874 120.400 0.177 0.000 2.178 126 D HA -0.212 4.428 4.640 -0.000 0.000 0.202 126 D C 1.708 178.000 176.300 -0.015 0.000 0.974 126 D CA 1.335 55.349 54.000 0.024 0.000 0.841 126 D CB -1.226 39.612 40.800 0.063 0.000 0.953 126 D HN 0.524 nan 8.370 nan 0.000 0.478 127 Q N -0.737 119.058 119.800 -0.009 0.000 2.541 127 Q HA -0.056 4.284 4.340 -0.000 0.000 0.215 127 Q C -0.328 175.436 176.000 -0.394 0.000 0.977 127 Q CA 0.475 56.141 55.803 -0.227 0.000 0.934 127 Q CB -0.380 28.162 28.738 -0.326 0.000 0.988 127 Q HN 0.418 nan 8.270 nan 0.000 0.521 128 Y N 0.138 120.311 120.300 -0.211 0.000 2.323 128 Y HA 0.196 4.746 4.550 -0.000 0.000 0.331 128 Y C 1.087 176.876 175.900 -0.186 0.000 1.092 128 Y CA -0.978 56.952 58.100 -0.283 0.000 1.150 128 Y CB 0.733 38.928 38.460 -0.441 0.000 1.200 128 Y HN -0.032 nan 8.280 nan 0.000 0.472 129 I N -0.523 120.004 120.570 -0.073 0.000 4.035 129 I HA 0.602 4.772 4.170 -0.000 0.000 0.321 129 I C 0.646 176.792 176.117 0.049 0.000 1.289 129 I CA -0.019 61.279 61.300 -0.004 0.000 1.236 129 I CB 0.396 38.383 38.000 -0.022 0.000 1.076 129 I HN 0.399 nan 8.210 nan 0.000 0.418 130 A N 0.544 123.309 122.820 -0.092 0.000 2.539 130 A HA 0.727 5.047 4.320 -0.000 0.000 0.296 130 A C -1.317 176.028 177.584 -0.399 0.000 1.073 130 A CA -0.389 51.592 52.037 -0.093 0.000 0.700 130 A CB 0.955 19.810 19.000 -0.242 0.000 1.296 130 A HN 0.328 nan 8.150 nan 0.000 0.405 131 H N 1.079 120.124 119.070 -0.042 0.000 3.078 131 H HA 0.278 4.834 4.556 -0.000 0.000 0.319 131 H C -1.512 173.946 175.328 0.217 0.000 0.995 131 H CA -0.369 55.712 56.048 0.054 0.000 1.417 131 H CB 0.811 30.708 29.762 0.225 0.000 1.598 131 H HN 0.676 nan 8.280 nan 0.000 0.515 132 W N 2.853 124.222 121.300 0.116 0.000 2.509 132 W HA 0.533 5.193 4.660 0.000 0.000 0.351 132 W C 0.135 176.666 176.519 0.020 0.000 1.107 132 W CA -0.862 56.504 57.345 0.035 0.000 1.264 132 W CB 0.957 30.395 29.460 -0.036 0.000 1.312 132 W HN 0.348 nan 8.180 nan 0.000 0.608 133 I N 2.552 123.239 120.570 0.195 0.000 2.498 133 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 133 I C -0.729 175.255 176.117 -0.222 0.000 1.032 133 I CA -0.975 60.335 61.300 0.016 0.000 1.073 133 I CB 1.893 39.891 38.000 -0.003 0.000 1.251 133 I HN 0.070 nan 8.210 nan 0.000 0.426 134 I N 5.405 125.804 120.570 -0.285 0.000 2.359 134 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 134 I C 0.450 176.121 176.117 -0.743 0.000 1.018 134 I CA -0.241 60.733 61.300 -0.545 0.000 1.173 134 I CB 1.536 39.345 38.000 -0.319 0.000 1.326 134 I HN 0.575 nan 8.210 nan 0.000 0.462 135 G N 5.616 113.505 108.800 -1.519 0.000 2.356 135 G HA2 0.588 4.548 3.960 -0.000 0.000 0.322 135 G HA3 0.588 4.548 3.960 -0.000 0.000 0.322 135 G C -1.446 173.029 174.900 -0.709 0.000 1.125 135 G CA -0.187 44.180 45.100 -1.221 0.000 0.885 135 G HN 0.387 nan 8.290 nan 0.000 0.467 136 Y N 0.327 120.587 120.300 -0.066 0.000 2.462 136 Y HA 0.556 5.106 4.550 -0.000 0.000 0.346 136 Y C -0.029 175.944 175.900 0.122 0.000 0.976 136 Y CA -0.828 57.262 58.100 -0.017 0.000 1.044 136 Y CB 2.935 41.221 38.460 -0.290 0.000 1.230 136 Y HN 0.427 nan 8.280 nan 0.000 0.455 137 V N 3.089 123.152 119.914 0.249 0.000 2.638 137 V HA 0.562 4.682 4.120 -0.000 0.000 0.306 137 V C -1.240 174.919 176.094 0.108 0.000 1.052 137 V CA -1.192 61.153 62.300 0.075 0.000 0.885 137 V CB 1.040 32.898 31.823 0.058 0.000 0.999 137 V HN 0.686 nan 8.190 nan 0.000 0.424 138 Y N 0.437 120.730 120.300 -0.011 0.000 2.638 138 Y HA 0.852 5.402 4.550 -0.000 0.000 0.339 138 Y C -0.146 175.831 175.900 0.127 0.000 1.084 138 Y CA -1.486 56.661 58.100 0.077 0.000 1.068 138 Y CB 1.295 39.855 38.460 0.166 0.000 1.294 138 Y HN 0.401 nan 8.280 nan 0.000 0.480 139 T N 2.751 117.466 114.554 0.267 0.000 2.743 139 T HA 0.424 4.774 4.350 -0.000 0.000 0.292 139 T C -0.241 174.630 174.700 0.286 0.000 0.972 139 T CA -0.886 61.317 62.100 0.172 0.000 0.967 139 T CB 0.012 68.955 68.868 0.124 0.000 0.926 139 T HN 0.752 nan 8.240 nan 0.000 0.459 140 R N 1.841 122.491 120.500 0.249 0.000 2.438 140 R HA 0.507 4.847 4.340 -0.000 0.000 0.287 140 R C -0.959 175.423 176.300 0.137 0.000 1.077 140 R CA -0.589 55.662 56.100 0.253 0.000 1.034 140 R CB 0.422 30.768 30.300 0.077 0.000 0.993 140 R HN 0.311 nan 8.270 nan 0.000 0.459 141 V N 4.015 124.003 119.914 0.123 0.000 2.304 141 V HA 0.517 4.637 4.120 -0.000 0.000 0.269 141 V C 0.165 176.282 176.094 0.038 0.000 1.036 141 V CA 0.478 62.815 62.300 0.062 0.000 0.840 141 V CB 0.057 31.902 31.823 0.037 0.000 1.036 141 V HN 1.060 nan 8.190 nan 0.000 0.466 142 A N 3.664 126.496 122.820 0.020 0.000 3.191 142 A HA 0.683 5.003 4.320 -0.000 0.000 0.191 142 A C 0.919 178.508 177.584 0.007 0.000 1.221 142 A CA 0.504 52.544 52.037 0.005 0.000 1.399 142 A CB 0.419 19.404 19.000 -0.024 0.000 1.688 142 A HN 0.896 nan 8.150 nan 0.000 0.593 143 T N -0.004 114.551 114.554 0.002 0.000 5.377 143 T HA -0.128 4.222 4.350 -0.000 0.000 0.273 143 T C 0.446 175.150 174.700 0.008 0.000 2.061 143 T CA 1.040 63.144 62.100 0.007 0.000 3.492 143 T CB -1.545 67.331 68.868 0.012 0.000 1.062 143 T HN 0.757 nan 8.240 nan 0.000 1.051 144 R N 1.669 122.172 120.500 0.005 0.000 2.840 144 R HA 0.293 4.633 4.340 -0.000 0.000 0.272 144 R C 0.901 177.208 176.300 0.012 0.000 0.975 144 R CA 0.999 57.105 56.100 0.008 0.000 1.132 144 R CB 0.044 30.346 30.300 0.005 0.000 1.024 144 R HN 0.574 nan 8.270 nan 0.000 0.455 145 K N 0.340 120.750 120.400 0.016 0.000 2.701 145 K HA -0.018 4.302 4.320 -0.000 0.000 0.157 145 K C -0.851 175.765 176.600 0.027 0.000 1.677 145 K CA 0.674 56.973 56.287 0.020 0.000 0.619 145 K CB -1.023 31.488 32.500 0.018 0.000 1.295 145 K HN 0.953 nan 8.250 nan 0.000 0.352 146 S N -0.947 114.771 115.700 0.030 0.000 3.160 146 S HA -0.246 4.224 4.470 -0.000 0.000 0.634 146 S C 0.252 174.880 174.600 0.047 0.000 2.861 146 S CA 1.118 59.343 58.200 0.042 0.000 3.097 146 S CB -1.231 62.000 63.200 0.051 0.000 0.331 146 S HN 0.460 nan 8.310 nan 0.000 1.767 147 S N 0.518 116.258 115.700 0.067 0.000 2.846 147 S HA 0.384 4.854 4.470 -0.000 0.000 0.249 147 S C -0.253 174.406 174.600 0.098 0.000 1.028 147 S CA 0.002 58.254 58.200 0.086 0.000 1.043 147 S CB -0.034 63.228 63.200 0.103 0.000 0.990 147 S HN 0.890 nan 8.310 nan 0.000 0.564 148 L N 2.710 123.974 121.223 0.068 0.000 4.155 148 L HA -0.184 4.156 4.340 -0.000 0.000 0.485 148 L C 0.240 177.120 176.870 0.018 0.000 1.058 148 L CA 1.563 56.429 54.840 0.043 0.000 0.630 148 L CB -2.041 40.033 42.059 0.024 0.000 1.297 148 L HN 0.521 nan 8.230 nan 0.000 0.736 149 K N -0.905 119.510 120.400 0.026 0.000 2.675 149 K HA 0.333 4.653 4.320 -0.000 0.000 0.280 149 K C -1.030 175.508 176.600 -0.105 0.000 0.993 149 K CA -0.632 55.603 56.287 -0.088 0.000 0.863 149 K CB 1.516 33.901 32.500 -0.192 0.000 1.438 149 K HN -0.013 nan 8.250 nan 0.000 0.389 150 T N 2.372 116.753 114.554 -0.288 0.000 2.824 150 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 150 T C -1.181 173.308 174.700 -0.351 0.000 0.995 150 T CA -0.225 61.681 62.100 -0.325 0.000 1.009 150 T CB 0.184 68.791 68.868 -0.435 0.000 0.955 150 T HN 0.328 nan 8.240 nan 0.000 0.452 151 Y N 2.174 122.364 120.300 -0.183 0.000 2.732 151 Y HA 0.624 5.174 4.550 -0.000 0.000 0.327 151 Y C 0.686 176.536 175.900 -0.083 0.000 1.162 151 Y CA -1.165 56.874 58.100 -0.101 0.000 1.238 151 Y CB 0.989 39.413 38.460 -0.061 0.000 1.443 151 Y HN 0.647 nan 8.280 nan 0.000 0.584 152 N N -0.876 117.914 118.700 0.150 0.000 2.571 152 N HA 0.150 4.890 4.740 -0.000 0.000 0.273 152 N C -0.299 175.256 175.510 0.075 0.000 1.340 152 N CA -0.683 52.409 53.050 0.070 0.000 0.789 152 N CB 0.776 39.273 38.487 0.017 0.000 1.514 152 N HN 0.714 nan 8.380 nan 0.000 0.499 153 I N 0.886 121.484 120.570 0.046 0.000 3.102 153 I HA -0.141 4.029 4.170 -0.000 0.000 0.278 153 I C 0.481 176.617 176.117 0.033 0.000 1.316 153 I CA 1.188 62.510 61.300 0.036 0.000 1.425 153 I CB -0.410 37.605 38.000 0.025 0.000 1.073 153 I HN 0.565 nan 8.210 nan 0.000 0.503 154 N N -0.368 118.356 118.700 0.040 0.000 2.414 154 N HA -0.004 4.736 4.740 -0.000 0.000 0.177 154 N C 0.899 176.437 175.510 0.047 0.000 1.062 154 N CA 0.297 53.367 53.050 0.034 0.000 0.890 154 N CB 0.227 38.728 38.487 0.023 0.000 1.070 154 N HN 0.384 nan 8.380 nan 0.000 0.454 155 E N 1.274 121.523 120.200 0.082 0.000 2.476 155 E HA 0.058 4.408 4.350 -0.000 0.000 0.191 155 E C 1.238 177.887 176.600 0.082 0.000 1.064 155 E CA -0.020 56.453 56.400 0.121 0.000 0.866 155 E CB 0.110 29.956 29.700 0.244 0.000 0.952 155 E HN 0.370 nan 8.360 nan 0.000 0.492 156 L N 2.134 123.377 121.223 0.032 0.000 2.064 156 L HA -0.302 4.038 4.340 -0.000 0.000 0.216 156 L C 1.955 178.800 176.870 -0.041 0.000 1.077 156 L CA 1.639 56.465 54.840 -0.023 0.000 0.766 156 L CB -0.849 41.204 42.059 -0.010 0.000 0.890 156 L HN 0.330 nan 8.230 nan 0.000 0.435 157 N N -0.283 118.410 118.700 -0.012 0.000 2.453 157 N HA -0.175 4.565 4.740 -0.000 0.000 0.183 157 N C 1.422 176.921 175.510 -0.019 0.000 1.041 157 N CA 1.009 54.050 53.050 -0.015 0.000 0.900 157 N CB -0.343 38.143 38.487 -0.001 0.000 0.961 157 N HN 0.531 nan 8.380 nan 0.000 0.443 158 E N 0.856 121.055 120.200 -0.002 0.000 2.051 158 E HA 0.082 4.432 4.350 -0.000 0.000 0.189 158 E C 0.322 176.887 176.600 -0.059 0.000 0.979 158 E CA 0.006 56.419 56.400 0.021 0.000 0.803 158 E CB 0.005 29.791 29.700 0.143 0.000 0.761 158 E HN 0.303 nan 8.360 nan 0.000 0.451 159 I N 4.685 125.130 120.570 -0.208 0.000 2.978 159 I HA -0.073 4.097 4.170 -0.000 0.000 0.293 159 I C -1.978 174.016 176.117 -0.205 0.000 1.218 159 I CA -0.926 60.154 61.300 -0.367 0.000 1.393 159 I CB -0.376 37.275 38.000 -0.580 0.000 1.394 159 I HN -0.039 nan 8.210 nan 0.000 0.541 160 P HA 0.194 nan 4.420 nan 0.000 0.275 160 P C -0.908 176.310 177.300 -0.137 0.000 1.227 160 P CA -0.340 62.691 63.100 -0.116 0.000 0.781 160 P CB 0.757 32.417 31.700 -0.066 0.000 0.906 161 K N 3.223 123.517 120.400 -0.177 0.000 2.139 161 K HA 0.411 4.731 4.320 -0.000 0.000 0.243 161 K C -1.808 174.693 176.600 -0.165 0.000 0.983 161 K CA -1.703 54.441 56.287 -0.239 0.000 0.890 161 K CB 0.385 32.561 32.500 -0.540 0.000 1.090 161 K HN 0.207 nan 8.250 nan 0.000 0.445 162 P HA 0.030 nan 4.420 nan 0.000 0.255 162 P C -1.087 176.348 177.300 0.226 0.000 1.248 162 P CA 0.531 63.694 63.100 0.105 0.000 0.807 162 P CB 0.037 31.830 31.700 0.155 0.000 1.150 163 Y N -2.243 118.112 120.300 0.091 0.000 2.634 163 Y HA 0.896 5.446 4.550 -0.000 0.000 0.340 163 Y C -0.487 175.507 175.900 0.155 0.000 1.058 163 Y CA -2.065 56.144 58.100 0.183 0.000 1.081 163 Y CB 1.011 39.581 38.460 0.184 0.000 1.295 163 Y HN -0.439 nan 8.280 nan 0.000 0.487 164 K N -0.152 120.427 120.400 0.298 0.000 2.557 164 K HA 0.566 4.886 4.320 -0.000 0.000 0.261 164 K C -0.271 176.451 176.600 0.204 0.000 0.932 164 K CA -0.123 56.262 56.287 0.164 0.000 0.829 164 K CB 1.813 34.368 32.500 0.091 0.000 1.358 164 K HN 1.432 nan 8.250 nan 0.000 0.430 165 G N 1.490 110.373 108.800 0.138 0.000 2.386 165 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.295 165 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.295 165 G C 0.071 175.021 174.900 0.084 0.000 0.979 165 G CA 0.375 45.529 45.100 0.090 0.000 1.193 165 G HN 0.395 nan 8.290 nan 0.000 0.508 166 V N -0.047 119.924 119.914 0.096 0.000 3.032 166 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 166 V C 0.882 176.962 176.094 -0.024 0.000 1.097 166 V CA 0.774 63.097 62.300 0.040 0.000 1.191 166 V CB 1.444 33.170 31.823 -0.162 0.000 0.964 166 V HN 0.569 nan 8.190 nan 0.000 0.494 167 K N 2.521 122.933 120.400 0.020 0.000 2.565 167 K HA 0.626 4.946 4.320 -0.000 0.000 0.249 167 K C -1.561 175.136 176.600 0.161 0.000 0.958 167 K CA -0.372 55.918 56.287 0.005 0.000 0.806 167 K CB 2.203 34.546 32.500 -0.262 0.000 1.194 167 K HN 0.443 nan 8.250 nan 0.000 0.434 168 V N 4.975 124.968 119.914 0.132 0.000 2.919 168 V HA 0.834 4.954 4.120 -0.000 0.000 0.316 168 V C -1.508 174.659 176.094 0.122 0.000 1.077 168 V CA -0.444 61.789 62.300 -0.112 0.000 0.977 168 V CB 1.398 32.995 31.823 -0.376 0.000 1.039 168 V HN 0.705 nan 8.190 nan 0.000 0.441 169 F N 4.584 124.401 119.950 -0.222 0.000 2.703 169 F HA 0.771 5.298 4.527 -0.000 0.000 0.308 169 F C -1.979 173.655 175.800 -0.277 0.000 1.126 169 F CA -1.220 56.672 58.000 -0.180 0.000 0.959 169 F CB 1.242 40.120 39.000 -0.203 0.000 1.297 169 F HN 0.564 nan 8.300 nan 0.000 0.441 170 L N 2.764 123.900 121.223 -0.145 0.000 2.341 170 L HA 0.922 5.262 4.340 -0.000 0.000 0.267 170 L C -1.115 175.722 176.870 -0.055 0.000 1.009 170 L CA -0.513 54.168 54.840 -0.264 0.000 0.819 170 L CB 1.933 43.792 42.059 -0.333 0.000 1.323 170 L HN 1.033 nan 8.230 nan 0.000 0.425 171 Q N 1.130 120.861 119.800 -0.114 0.000 2.736 171 Q HA 0.344 4.684 4.340 -0.000 0.000 0.273 171 Q C -2.018 173.941 176.000 -0.069 0.000 0.948 171 Q CA -0.390 55.362 55.803 -0.084 0.000 0.854 171 Q CB 1.174 29.961 28.738 0.083 0.000 1.569 171 Q HN 0.793 nan 8.270 nan 0.000 0.405 172 D N 1.923 122.256 120.400 -0.112 0.000 2.389 172 D HA 0.143 4.783 4.640 -0.000 0.000 0.247 172 D C 0.556 176.795 176.300 -0.101 0.000 1.128 172 D CA -0.036 53.978 54.000 0.025 0.000 0.884 172 D CB 1.005 41.801 40.800 -0.007 0.000 1.194 172 D HN 0.534 nan 8.370 nan 0.000 0.441 173 K N 2.782 123.195 120.400 0.021 0.000 2.000 173 K HA -0.201 4.119 4.320 -0.000 0.000 0.218 173 K C 1.891 178.297 176.600 -0.323 0.000 1.053 173 K CA 1.766 58.006 56.287 -0.079 0.000 0.946 173 K CB -0.204 32.301 32.500 0.008 0.000 0.723 173 K HN 0.812 nan 8.250 nan 0.000 0.446 174 W N 0.558 121.477 121.300 -0.636 0.000 2.321 174 W HA -0.203 4.457 4.660 -0.000 0.000 0.285 174 W C 1.225 177.583 176.519 -0.269 0.000 1.213 174 W CA 0.890 57.686 57.345 -0.914 0.000 1.205 174 W CB -0.962 28.063 29.460 -0.725 0.000 1.134 174 W HN -0.012 nan 8.180 nan 0.000 0.549 175 V N 2.845 122.197 119.914 -0.937 0.000 2.453 175 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 175 V C 2.165 178.037 176.094 -0.370 0.000 1.048 175 V CA 2.316 64.076 62.300 -0.900 0.000 1.049 175 V CB -0.593 30.687 31.823 -0.905 0.000 0.672 175 V HN 0.322 nan 8.190 nan 0.000 0.457 176 I N -1.631 118.794 120.570 -0.241 0.000 3.914 176 I HA 0.591 4.761 4.170 -0.000 0.000 0.333 176 I C 0.718 176.845 176.117 0.018 0.000 1.449 176 I CA -0.254 60.957 61.300 -0.148 0.000 1.135 176 I CB -0.089 37.846 38.000 -0.107 0.000 1.073 176 I HN 0.027 nan 8.210 nan 0.000 0.401 177 A N 1.087 123.980 122.820 0.122 0.000 2.322 177 A HA 0.813 5.133 4.320 -0.000 0.000 0.269 177 A C 0.532 178.416 177.584 0.500 0.000 1.094 177 A CA 0.208 52.444 52.037 0.332 0.000 0.807 177 A CB 0.335 19.618 19.000 0.472 0.000 1.047 177 A HN 0.444 nan 8.150 nan 0.000 0.487 178 G N -0.725 108.382 108.800 0.511 0.000 3.119 178 G HA2 0.522 4.482 3.960 -0.000 0.000 0.206 178 G HA3 0.522 4.482 3.960 -0.000 0.000 0.206 178 G C -0.753 174.417 174.900 0.450 0.000 1.313 178 G CA 0.205 45.514 45.100 0.347 0.000 1.010 178 G HN 0.675 nan 8.290 nan 0.000 0.578 179 D N -0.517 119.942 120.400 0.098 0.000 2.696 179 D HA 0.309 4.949 4.640 -0.000 0.000 0.269 179 D C -0.100 176.293 176.300 0.154 0.000 1.319 179 D CA -0.062 53.867 54.000 -0.118 0.000 0.826 179 D CB 0.279 40.834 40.800 -0.408 0.000 1.086 179 D HN 0.159 nan 8.370 nan 0.000 0.481 180 L N 0.273 121.719 121.223 0.373 0.000 2.482 180 L HA 0.646 4.986 4.340 -0.000 0.000 0.263 180 L C -0.204 176.915 176.870 0.416 0.000 0.957 180 L CA -1.508 53.532 54.840 0.334 0.000 0.836 180 L CB 2.233 44.442 42.059 0.251 0.000 1.324 180 L HN -0.016 nan 8.230 nan 0.000 0.406 181 A N 1.246 124.300 122.820 0.390 0.000 2.540 181 A HA 0.378 4.698 4.320 -0.000 0.000 0.239 181 A C 1.187 178.902 177.584 0.218 0.000 1.061 181 A CA 0.650 52.900 52.037 0.356 0.000 0.758 181 A CB 0.408 19.686 19.000 0.464 0.000 0.991 181 A HN 0.996 nan 8.150 nan 0.000 0.502 182 G N 0.797 109.679 108.800 0.136 0.000 2.453 182 G HA2 0.267 4.227 3.960 -0.000 0.000 0.215 182 G HA3 0.267 4.227 3.960 -0.000 0.000 0.215 182 G C 0.740 175.688 174.900 0.080 0.000 1.147 182 G CA 1.104 46.258 45.100 0.091 0.000 0.802 182 G HN 1.520 nan 8.290 nan 0.000 0.535 183 S N -1.432 114.315 115.700 0.079 0.000 2.549 183 S HA 0.667 5.137 4.470 -0.000 0.000 0.280 183 S C 0.761 175.407 174.600 0.078 0.000 1.109 183 S CA 0.237 58.472 58.200 0.058 0.000 0.905 183 S CB 1.850 65.062 63.200 0.019 0.000 1.081 183 S HN 0.256 nan 8.310 nan 0.000 0.477 184 G N 2.667 111.510 108.800 0.072 0.000 2.670 184 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.219 184 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.219 184 G C 1.255 176.179 174.900 0.039 0.000 1.342 184 G CA 0.614 45.765 45.100 0.084 0.000 0.902 184 G HN 0.842 nan 8.290 nan 0.000 0.553 185 N N 1.407 120.119 118.700 0.020 0.000 2.192 185 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 185 N C 1.620 177.108 175.510 -0.036 0.000 1.013 185 N CA 2.220 55.268 53.050 -0.004 0.000 0.863 185 N CB -1.298 37.189 38.487 0.000 0.000 0.990 185 N HN 0.356 nan 8.380 nan 0.000 0.430 186 T N -4.002 110.527 114.554 -0.041 0.000 3.278 186 T HA 0.145 4.495 4.350 -0.000 0.000 0.251 186 T C 0.192 174.800 174.700 -0.155 0.000 1.039 186 T CA -0.068 61.986 62.100 -0.078 0.000 0.935 186 T CB -0.978 67.859 68.868 -0.051 0.000 1.034 186 T HN 0.168 nan 8.240 nan 0.000 0.575 187 T N 2.738 117.178 114.554 -0.190 0.000 3.622 187 T HA -0.198 4.152 4.350 -0.000 0.000 0.380 187 T C 0.213 174.585 174.700 -0.547 0.000 0.764 187 T CA 0.506 62.332 62.100 -0.457 0.000 1.908 187 T CB -1.744 66.796 68.868 -0.546 0.000 1.771 187 T HN 0.665 nan 8.240 nan 0.000 0.706 188 N N -0.390 118.182 118.700 -0.215 0.000 2.458 188 N HA 0.553 5.293 4.740 -0.000 0.000 0.271 188 N C 0.451 175.925 175.510 -0.061 0.000 1.210 188 N CA -0.605 52.347 53.050 -0.164 0.000 0.978 188 N CB 0.794 39.239 38.487 -0.070 0.000 1.206 188 N HN 0.293 nan 8.380 nan 0.000 0.536 189 I N -0.289 120.174 120.570 -0.177 0.000 2.664 189 I HA 0.353 4.523 4.170 -0.000 0.000 0.308 189 I C 0.990 177.006 176.117 -0.169 0.000 0.984 189 I CA -0.534 60.510 61.300 -0.426 0.000 1.213 189 I CB 1.585 39.071 38.000 -0.856 0.000 1.379 189 I HN 0.403 nan 8.210 nan 0.000 0.501 190 G N 1.395 110.141 108.800 -0.090 0.000 2.511 190 G HA2 0.536 4.496 3.960 -0.000 0.000 0.318 190 G HA3 0.536 4.496 3.960 -0.000 0.000 0.318 190 G C -0.850 174.141 174.900 0.152 0.000 1.210 190 G CA -0.400 44.752 45.100 0.086 0.000 0.969 190 G HN 0.590 nan 8.290 nan 0.000 0.484 191 S N -0.197 115.627 115.700 0.206 0.000 2.738 191 S HA 0.582 5.052 4.470 -0.000 0.000 0.284 191 S C 0.190 174.927 174.600 0.228 0.000 1.146 191 S CA -0.670 57.700 58.200 0.284 0.000 0.997 191 S CB 1.008 64.514 63.200 0.510 0.000 1.081 191 S HN 0.503 nan 8.310 nan 0.000 0.553 192 I N 2.134 122.806 120.570 0.171 0.000 2.529 192 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 192 I C 0.250 176.445 176.117 0.130 0.000 1.082 192 I CA -0.139 61.184 61.300 0.038 0.000 1.406 192 I CB 0.545 38.411 38.000 -0.222 0.000 1.405 192 I HN 0.679 nan 8.210 nan 0.000 0.548 193 H N 7.430 126.531 119.070 0.051 0.000 2.911 193 H HA 0.618 5.174 4.556 -0.000 0.000 0.273 193 H C -0.555 174.801 175.328 0.046 0.000 1.157 193 H CA 0.009 56.101 56.048 0.073 0.000 1.402 193 H CB 0.228 30.009 29.762 0.031 0.000 1.463 193 H HN 0.691 nan 8.280 nan 0.000 0.475 194 A N 3.937 126.944 122.820 0.311 0.000 2.529 194 A HA 0.363 4.683 4.320 -0.000 0.000 0.296 194 A C -1.164 176.589 177.584 0.282 0.000 1.205 194 A CA -0.779 51.388 52.037 0.217 0.000 0.671 194 A CB 0.910 19.875 19.000 -0.059 0.000 1.301 194 A HN 0.753 nan 8.150 nan 0.000 0.450 195 H N -0.222 118.964 119.070 0.192 0.000 2.683 195 H HA 0.318 4.874 4.556 -0.000 0.000 0.339 195 H C 0.915 176.424 175.328 0.301 0.000 1.081 195 H CA 1.235 57.403 56.048 0.201 0.000 1.432 195 H CB 0.539 30.371 29.762 0.117 0.000 1.462 195 H HN 0.717 nan 8.280 nan 0.000 0.557 196 Y N 3.907 124.332 120.300 0.209 0.000 2.029 196 Y HA -0.462 4.088 4.550 -0.000 0.000 0.269 196 Y C 1.994 177.985 175.900 0.151 0.000 1.201 196 Y CA 2.466 60.642 58.100 0.126 0.000 1.115 196 Y CB -0.120 38.362 38.460 0.037 0.000 0.945 196 Y HN 0.689 nan 8.280 nan 0.000 0.497 197 K N -0.181 120.355 120.400 0.227 0.000 2.160 197 K HA -0.196 4.124 4.320 -0.000 0.000 0.206 197 K C 1.463 178.011 176.600 -0.086 0.000 1.047 197 K CA 2.071 58.367 56.287 0.014 0.000 0.930 197 K CB -0.748 31.835 32.500 0.139 0.000 0.720 197 K HN 0.328 nan 8.250 nan 0.000 0.450 198 D N -0.043 120.348 120.400 -0.016 0.000 2.221 198 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 198 D C 1.269 177.385 176.300 -0.308 0.000 0.982 198 D CA 0.884 54.801 54.000 -0.139 0.000 0.857 198 D CB -0.172 40.543 40.800 -0.141 0.000 0.934 198 D HN 0.220 nan 8.370 nan 0.000 0.475 199 F N 0.153 119.849 119.950 -0.423 0.000 2.098 199 F HA -0.126 4.401 4.527 -0.000 0.000 0.294 199 F C 2.505 177.942 175.800 -0.605 0.000 1.107 199 F CA 0.477 58.082 58.000 -0.658 0.000 1.234 199 F CB -0.927 37.345 39.000 -1.213 0.000 1.002 199 F HN -0.172 nan 8.300 nan 0.000 0.472 200 V N 0.248 119.898 119.914 -0.439 0.000 2.231 200 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 200 V C 2.047 178.047 176.094 -0.157 0.000 1.058 200 V CA 2.381 64.533 62.300 -0.246 0.000 1.022 200 V CB -0.874 30.835 31.823 -0.189 0.000 0.640 200 V HN 0.337 nan 8.190 nan 0.000 0.445 201 E N -0.028 120.074 120.200 -0.163 0.000 2.347 201 E HA 0.119 4.469 4.350 -0.000 0.000 0.196 201 E C 1.550 178.052 176.600 -0.163 0.000 1.008 201 E CA 0.567 56.887 56.400 -0.133 0.000 0.852 201 E CB -0.192 29.446 29.700 -0.104 0.000 0.783 201 E HN 0.741 nan 8.360 nan 0.000 0.505 202 G N 2.113 110.779 108.800 -0.223 0.000 2.246 202 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.273 202 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.273 202 G C -0.084 174.674 174.900 -0.237 0.000 1.055 202 G CA 0.219 45.164 45.100 -0.258 0.000 0.851 202 G HN 0.123 nan 8.290 nan 0.000 0.500 203 K N 1.035 121.295 120.400 -0.232 0.000 2.243 203 K HA 0.432 4.752 4.320 -0.000 0.000 0.232 203 K C 1.629 178.105 176.600 -0.207 0.000 1.237 203 K CA 0.472 56.651 56.287 -0.180 0.000 1.161 203 K CB -0.015 32.395 32.500 -0.150 0.000 1.505 203 K HN 0.460 nan 8.250 nan 0.000 0.271 204 G N 0.439 109.125 108.800 -0.189 0.000 2.546 204 G HA2 0.178 4.138 3.960 -0.000 0.000 0.239 204 G HA3 0.178 4.138 3.960 -0.000 0.000 0.239 204 G C 0.626 175.466 174.900 -0.101 0.000 1.476 204 G CA -0.302 44.701 45.100 -0.161 0.000 1.064 204 G HN 0.472 nan 8.290 nan 0.000 0.561 205 I N -2.076 118.455 120.570 -0.066 0.000 4.706 205 I HA 0.300 4.470 4.170 -0.000 0.000 0.321 205 I C -0.319 175.727 176.117 -0.119 0.000 1.249 205 I CA -0.234 60.986 61.300 -0.134 0.000 1.321 205 I CB 0.606 38.459 38.000 -0.244 0.000 1.342 205 I HN 0.103 nan 8.210 nan 0.000 0.463 206 F N 1.965 121.990 119.950 0.124 0.000 2.412 206 F HA 0.108 4.635 4.527 -0.000 0.000 0.348 206 F C 1.325 177.324 175.800 0.331 0.000 1.102 206 F CA -0.210 57.922 58.000 0.221 0.000 1.196 206 F CB 0.497 39.703 39.000 0.344 0.000 1.144 206 F HN -0.064 nan 8.300 nan 0.000 0.541 207 D N 0.535 121.177 120.400 0.404 0.000 2.312 207 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 207 D C 0.516 177.009 176.300 0.322 0.000 0.964 207 D CA 0.909 55.108 54.000 0.330 0.000 0.877 207 D CB 0.163 41.081 40.800 0.197 0.000 0.924 207 D HN 0.483 nan 8.370 nan 0.000 0.515 208 S N -1.919 113.852 115.700 0.118 0.000 2.683 208 S HA 0.155 4.625 4.470 -0.000 0.000 0.269 208 S C 0.475 174.390 174.600 -1.142 0.000 1.165 208 S CA -0.875 56.863 58.200 -0.771 0.000 0.840 208 S CB 1.714 64.707 63.200 -0.345 0.000 1.169 208 S HN -0.095 nan 8.310 nan 0.000 0.490 209 E N 0.115 119.405 120.200 -1.517 0.000 2.347 209 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 209 E C 0.322 176.819 176.600 -0.173 0.000 1.008 209 E CA 1.484 57.349 56.400 -0.891 0.000 0.852 209 E CB -0.227 28.929 29.700 -0.906 0.000 0.783 209 E HN 0.600 nan 8.360 nan 0.000 0.505 210 D N 0.205 120.516 120.400 -0.149 0.000 2.183 210 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 210 D C 1.550 177.878 176.300 0.048 0.000 0.962 210 D CA 0.555 54.551 54.000 -0.008 0.000 0.849 210 D CB -0.136 40.666 40.800 0.004 0.000 0.978 210 D HN 0.216 nan 8.370 nan 0.000 0.488 211 E N -0.413 119.835 120.200 0.081 0.000 2.110 211 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 211 E C 1.665 178.294 176.600 0.048 0.000 0.988 211 E CA 0.592 57.119 56.400 0.212 0.000 0.804 211 E CB -0.074 29.837 29.700 0.352 0.000 0.745 211 E HN 0.323 nan 8.360 nan 0.000 0.458 212 F N 0.644 120.417 119.950 -0.295 0.000 2.206 212 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 212 F C 1.641 177.253 175.800 -0.313 0.000 1.090 212 F CA 0.900 58.415 58.000 -0.807 0.000 1.323 212 F CB -0.122 38.595 39.000 -0.472 0.000 1.028 212 F HN -0.052 nan 8.300 nan 0.000 0.492 213 L N 0.378 121.431 121.223 -0.284 0.000 2.005 213 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 213 L C 2.287 179.030 176.870 -0.212 0.000 1.072 213 L CA 1.776 56.432 54.840 -0.306 0.000 0.744 213 L CB -1.034 41.024 42.059 -0.002 0.000 0.895 213 L HN 0.082 nan 8.230 nan 0.000 0.433 214 D N -0.858 119.505 120.400 -0.063 0.000 2.127 214 D HA -0.313 4.327 4.640 -0.000 0.000 0.190 214 D C 2.041 178.321 176.300 -0.032 0.000 1.000 214 D CA 1.662 55.696 54.000 0.056 0.000 0.839 214 D CB -0.216 40.732 40.800 0.248 0.000 0.955 214 D HN 0.291 nan 8.370 nan 0.000 0.446 215 Y N -0.347 119.691 120.300 -0.436 0.000 2.014 215 Y HA -0.271 4.279 4.550 -0.000 0.000 0.272 215 Y C 2.148 177.751 175.900 -0.495 0.000 1.164 215 Y CA 2.296 59.979 58.100 -0.694 0.000 1.114 215 Y CB -0.857 37.160 38.460 -0.738 0.000 0.961 215 Y HN 0.133 nan 8.280 nan 0.000 0.489 216 W N 0.386 121.547 121.300 -0.231 0.000 2.465 216 W HA -0.058 4.602 4.660 -0.000 0.000 0.268 216 W C 2.476 178.823 176.519 -0.287 0.000 1.242 216 W CA 1.135 58.271 57.345 -0.348 0.000 1.248 216 W CB -0.218 28.927 29.460 -0.526 0.000 1.118 216 W HN -0.055 nan 8.180 nan 0.000 0.587 217 R N 0.031 120.494 120.500 -0.062 0.000 2.148 217 R HA -0.081 4.258 4.340 -0.000 0.000 0.223 217 R C 0.248 176.536 176.300 -0.019 0.000 1.088 217 R CA 1.110 57.195 56.100 -0.025 0.000 0.985 217 R CB -0.346 29.949 30.300 -0.007 0.000 0.880 217 R HN 0.183 nan 8.270 nan 0.000 0.451 218 N N -0.680 117.983 118.700 -0.062 0.000 2.338 218 N HA -0.016 4.724 4.740 -0.000 0.000 0.251 218 N C -1.172 174.109 175.510 -0.381 0.000 1.199 218 N CA -0.176 52.804 53.050 -0.115 0.000 0.879 218 N CB 0.300 38.806 38.487 0.030 0.000 1.159 218 N HN 0.094 nan 8.380 nan 0.000 0.514 219 Y N 2.663 122.624 120.300 -0.565 0.000 2.616 219 Y HA 0.132 4.681 4.550 -0.000 0.000 0.350 219 Y C 0.298 175.870 175.900 -0.546 0.000 1.119 219 Y CA -0.802 56.808 58.100 -0.816 0.000 1.467 219 Y CB -0.212 37.715 38.460 -0.888 0.000 1.287 219 Y HN 0.029 nan 8.280 nan 0.000 0.504 220 E N 4.101 123.876 120.200 -0.707 0.000 2.565 220 E HA -0.150 4.199 4.350 -0.000 0.000 0.268 220 E C 0.679 177.039 176.600 -0.400 0.000 1.000 220 E CA 0.463 56.585 56.400 -0.463 0.000 0.964 220 E CB 0.611 30.027 29.700 -0.472 0.000 0.955 220 E HN 0.767 nan 8.360 nan 0.000 0.459 221 R N 0.428 120.852 120.500 -0.127 0.000 2.210 221 R HA 0.029 4.369 4.340 -0.000 0.000 0.203 221 R C 1.115 177.393 176.300 -0.038 0.000 1.010 221 R CA 0.462 56.576 56.100 0.023 0.000 1.008 221 R CB 0.176 30.558 30.300 0.137 0.000 0.923 221 R HN 0.259 nan 8.270 nan 0.000 0.469 222 T N -0.403 114.088 114.554 -0.105 0.000 2.794 222 T HA 0.175 4.525 4.350 -0.000 0.000 0.280 222 T C 0.923 175.540 174.700 -0.139 0.000 0.987 222 T CA -0.633 61.413 62.100 -0.089 0.000 0.993 222 T CB 1.402 70.231 68.868 -0.066 0.000 0.939 222 T HN 0.135 nan 8.240 nan 0.000 0.449 223 S N 3.988 119.626 115.700 -0.103 0.000 2.420 223 S HA -0.160 4.310 4.470 -0.000 0.000 0.237 223 S C 1.935 176.468 174.600 -0.111 0.000 1.023 223 S CA 0.772 58.904 58.200 -0.112 0.000 0.991 223 S CB -0.203 62.962 63.200 -0.059 0.000 0.792 223 S HN 0.732 nan 8.310 nan 0.000 0.488 224 Q N 0.619 120.366 119.800 -0.089 0.000 2.050 224 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 224 Q C 2.048 177.989 176.000 -0.099 0.000 0.980 224 Q CA 1.233 56.990 55.803 -0.076 0.000 0.840 224 Q CB -0.278 28.426 28.738 -0.056 0.000 0.898 224 Q HN 0.459 nan 8.270 nan 0.000 0.424 225 L N 0.059 121.206 121.223 -0.127 0.000 2.313 225 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 225 L C 2.332 179.064 176.870 -0.230 0.000 1.119 225 L CA 0.984 55.732 54.840 -0.153 0.000 0.809 225 L CB -0.202 41.767 42.059 -0.150 0.000 0.933 225 L HN 0.036 nan 8.230 nan 0.000 0.449 226 R N -0.888 119.444 120.500 -0.279 0.000 2.276 226 R HA -0.036 4.304 4.340 -0.000 0.000 0.203 226 R C 1.782 177.918 176.300 -0.273 0.000 1.017 226 R CA 0.325 56.189 56.100 -0.393 0.000 1.010 226 R CB 0.025 30.035 30.300 -0.482 0.000 0.900 226 R HN 0.438 nan 8.270 nan 0.000 0.469 227 N N 1.014 119.612 118.700 -0.171 0.000 2.092 227 N HA -0.118 4.621 4.740 -0.000 0.000 0.189 227 N C 0.358 175.821 175.510 -0.078 0.000 1.040 227 N CA 1.422 54.410 53.050 -0.103 0.000 0.845 227 N CB -0.219 38.228 38.487 -0.068 0.000 1.017 227 N HN 0.224 nan 8.380 nan 0.000 0.426 228 D N 0.357 120.713 120.400 -0.073 0.000 2.355 228 D HA 0.040 4.680 4.640 -0.000 0.000 0.253 228 D C 1.138 177.422 176.300 -0.026 0.000 1.187 228 D CA 0.510 54.491 54.000 -0.033 0.000 0.900 228 D CB 0.388 41.175 40.800 -0.022 0.000 0.915 228 D HN 0.308 nan 8.370 nan 0.000 0.516 229 K N -0.612 119.732 120.400 -0.094 0.000 2.797 229 K HA 0.122 4.442 4.320 -0.000 0.000 0.234 229 K C -1.164 175.376 176.600 -0.099 0.000 1.805 229 K CA -0.139 56.060 56.287 -0.147 0.000 1.052 229 K CB 0.994 33.271 32.500 -0.373 0.000 2.129 229 K HN 0.144 nan 8.250 nan 0.000 0.412 230 Y N -1.244 118.855 120.300 -0.335 0.000 2.643 230 Y HA 0.412 4.962 4.550 -0.000 0.000 0.347 230 Y C -1.018 174.725 175.900 -0.262 0.000 1.208 230 Y CA -1.056 56.880 58.100 -0.274 0.000 1.245 230 Y CB 0.102 38.378 38.460 -0.307 0.000 1.369 230 Y HN 0.083 nan 8.280 nan 0.000 0.487 231 N N 1.197 119.954 118.700 0.095 0.000 2.193 231 N HA 0.083 4.823 4.740 -0.000 0.000 0.210 231 N C -0.778 174.900 175.510 0.279 0.000 1.215 231 N CA 0.425 53.532 53.050 0.094 0.000 0.901 231 N CB 0.576 39.099 38.487 0.059 0.000 1.060 231 N HN 0.844 nan 8.380 nan 0.000 0.508 232 N N -0.437 118.462 118.700 0.332 0.000 3.364 232 N HA 0.118 4.858 4.740 -0.000 0.000 0.294 232 N C 0.523 176.230 175.510 0.328 0.000 1.562 232 N CA -0.655 52.580 53.050 0.308 0.000 0.862 232 N CB 0.679 39.250 38.487 0.140 0.000 1.691 232 N HN -0.212 nan 8.380 nan 0.000 0.572 233 I N 0.894 121.499 120.570 0.060 0.000 2.118 233 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 233 I C 1.950 178.141 176.117 0.124 0.000 1.070 233 I CA 1.899 63.193 61.300 -0.011 0.000 1.327 233 I CB -0.455 37.394 38.000 -0.251 0.000 1.034 233 I HN 0.603 nan 8.210 nan 0.000 0.405 234 S N -0.014 115.731 115.700 0.075 0.000 2.353 234 S HA -0.267 4.203 4.470 -0.000 0.000 0.222 234 S C 1.895 176.563 174.600 0.113 0.000 1.035 234 S CA 1.809 60.059 58.200 0.083 0.000 1.025 234 S CB -0.463 62.772 63.200 0.058 0.000 0.902 234 S HN 0.512 nan 8.310 nan 0.000 0.440 235 E N -0.237 120.043 120.200 0.132 0.000 2.038 235 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 235 E C 1.906 178.557 176.600 0.086 0.000 1.000 235 E CA 1.645 58.130 56.400 0.143 0.000 0.803 235 E CB -0.298 29.504 29.700 0.169 0.000 0.750 235 E HN 0.688 nan 8.360 nan 0.000 0.448 236 Y N 1.657 121.851 120.300 -0.177 0.000 2.097 236 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 236 Y C 2.122 177.996 175.900 -0.044 0.000 1.152 236 Y CA 1.750 59.529 58.100 -0.535 0.000 1.136 236 Y CB -0.105 37.952 38.460 -0.671 0.000 0.975 236 Y HN -0.135 nan 8.280 nan 0.000 0.498 237 R N 0.438 120.846 120.500 -0.152 0.000 2.113 237 R HA -0.263 4.076 4.340 -0.000 0.000 0.244 237 R C 2.018 178.281 176.300 -0.062 0.000 1.142 237 R CA 2.030 58.027 56.100 -0.173 0.000 0.953 237 R CB -1.033 29.311 30.300 0.074 0.000 0.860 237 R HN 0.583 nan 8.270 nan 0.000 0.438 238 N N -0.356 118.447 118.700 0.171 0.000 2.453 238 N HA -0.174 4.566 4.740 -0.000 0.000 0.183 238 N C 1.310 177.011 175.510 0.318 0.000 1.041 238 N CA 0.467 53.779 53.050 0.437 0.000 0.900 238 N CB -0.106 38.520 38.487 0.232 0.000 0.961 238 N HN 0.334 nan 8.380 nan 0.000 0.443 239 W N 1.408 122.599 121.300 -0.181 0.000 3.077 239 W HA 0.100 4.760 4.660 -0.000 0.000 0.245 239 W C 0.604 176.884 176.519 -0.398 0.000 1.316 239 W CA 0.169 57.377 57.345 -0.227 0.000 1.537 239 W CB 0.083 29.399 29.460 -0.240 0.000 1.131 239 W HN -0.023 nan 8.180 nan 0.000 0.695 240 I N 0.276 120.405 120.570 -0.735 0.000 3.176 240 I HA -0.055 4.115 4.170 -0.000 0.000 0.275 240 I C -0.106 175.424 176.117 -0.978 0.000 1.298 240 I CA 0.666 61.351 61.300 -1.024 0.000 1.445 240 I CB -1.765 35.758 38.000 -0.795 0.000 1.075 240 I HN -0.094 nan 8.210 nan 0.000 0.482 241 Y N 0.000 120.172 120.300 -0.213 0.000 2.660 241 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 241 Y CA 0.000 58.008 58.100 -0.154 0.000 1.940 241 Y CB 0.000 38.401 38.460 -0.098 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758