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 2eqd_1_A DATA FIRST_RESID 7 DATA SEQUENCE AKVVDIRIDT SAERKPISPY IYGSNQELDA TVTAKRFGGN RTTGYNWENN DATA SEQUENCE FSNAGSDWLH YSDTYLLEDG GVPKGEWSTP ASVVTTFHDK ALSKNVPYTL DATA SEQUENCE ITLQAAGYVS ADGNGPVSQE ETAPSSRWKE VKFEKGAPFS LTPDTEDDYV DATA SEQUENCE YMDEFVNYLV NKYGNASTPT GIKGYSIDNQ PALWSHTHPR IHPDNVTAKE DATA SEQUENCE LIEKSVALSK AVKKVDPYAE IFGPALYGFA AYETLQSAPD WGTEGEGYRW DATA SEQUENCE FIDYYLDKMK KASDEEGKRL LDVLDVHWYP EARGGGERIC FGADPRNIET DATA SEQUENCE NKARLQAPRT LWDPTYIEDS WIGQWKKDFL PILPNLLDSI EKYYPGTKLA DATA SEQUENCE ITEYDYGGGN HITGGIAQAD VLGIFGKYGV YLATFWGDAS NNYTEAGINL DATA SEQUENCE YTNYDGKGGK FGDTSVKCET SDIEVSSAYA SIVGEDDSKL HIILLNKNYD DATA SEQUENCE QPTTFNFSID SSKNYTIGNV WAFDRGSSNI TQRTPIVNIK DNTFTYTVPA DATA SEQUENCE LTACHIVLEA 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.540 177.584 -0.073 0.000 1.274 7 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 7 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 8 K N 1.941 122.281 120.400 -0.099 0.000 2.262 8 K HA 0.613 4.938 4.320 0.008 0.000 0.282 8 K C -0.970 175.517 176.600 -0.188 0.000 1.066 8 K CA -0.111 56.101 56.287 -0.125 0.000 0.901 8 K CB 0.828 33.252 32.500 -0.127 0.000 1.089 8 K HN 0.555 nan 8.250 nan 0.000 0.476 9 V N 5.133 124.950 119.914 -0.162 0.000 2.459 9 V HA 0.546 4.670 4.120 0.008 0.000 0.295 9 V C -0.695 175.290 176.094 -0.181 0.000 1.029 9 V CA -0.926 61.264 62.300 -0.183 0.000 0.874 9 V CB 1.838 33.596 31.823 -0.109 0.000 0.985 9 V HN 0.511 nan 8.190 nan 0.000 0.438 10 V N 3.250 123.023 119.914 -0.234 0.000 2.709 10 V HA 0.505 4.629 4.120 0.008 0.000 0.308 10 V C -0.988 175.079 176.094 -0.046 0.000 1.062 10 V CA -0.820 61.405 62.300 -0.125 0.000 0.901 10 V CB 2.328 34.086 31.823 -0.107 0.000 1.003 10 V HN 0.827 nan 8.190 nan 0.000 0.425 11 D N 4.121 124.485 120.400 -0.061 0.000 2.177 11 D HA 0.509 5.154 4.640 0.008 0.000 0.247 11 D C -0.636 175.550 176.300 -0.190 0.000 1.063 11 D CA -0.211 53.721 54.000 -0.114 0.000 0.867 11 D CB 2.253 42.998 40.800 -0.092 0.000 1.168 11 D HN 0.159 nan 8.370 nan 0.000 0.445 12 I N 1.920 122.257 120.570 -0.387 0.000 2.406 12 I HA 0.292 4.467 4.170 0.008 0.000 0.290 12 I C 0.299 176.211 176.117 -0.342 0.000 0.999 12 I CA -0.547 60.442 61.300 -0.518 0.000 1.124 12 I CB 1.367 38.626 38.000 -1.235 0.000 1.289 12 I HN 0.081 nan 8.210 nan 0.000 0.441 13 R N 6.743 127.123 120.500 -0.199 0.000 2.393 13 R HA 0.728 5.073 4.340 0.008 0.000 0.315 13 R C -0.914 175.353 176.300 -0.056 0.000 0.952 13 R CA -0.656 55.383 56.100 -0.102 0.000 0.842 13 R CB 2.426 32.683 30.300 -0.071 0.000 1.163 13 R HN 0.508 nan 8.270 nan 0.000 0.450 14 I N 1.446 122.014 120.570 -0.003 0.000 2.509 14 I HA 0.222 4.397 4.170 0.008 0.000 0.293 14 I C -0.503 175.641 176.117 0.046 0.000 1.020 14 I CA -0.594 60.724 61.300 0.030 0.000 1.088 14 I CB 2.378 40.424 38.000 0.078 0.000 1.267 14 I HN 0.440 nan 8.210 nan 0.000 0.430 15 D N 4.075 124.497 120.400 0.037 0.000 2.412 15 D HA 0.077 4.722 4.640 0.008 0.000 0.276 15 D C 1.166 177.493 176.300 0.045 0.000 1.196 15 D CA -0.223 53.800 54.000 0.040 0.000 0.905 15 D CB 1.147 41.959 40.800 0.021 0.000 1.081 15 D HN 0.711 nan 8.370 nan 0.000 0.502 16 T N -0.852 113.745 114.554 0.071 0.000 3.070 16 T HA -0.189 4.166 4.350 0.008 0.000 0.270 16 T C 1.236 175.963 174.700 0.045 0.000 1.175 16 T CA 1.513 63.655 62.100 0.071 0.000 1.073 16 T CB -0.187 68.754 68.868 0.122 0.000 0.840 16 T HN 0.214 nan 8.240 nan 0.000 0.576 17 S N -0.925 114.795 115.700 0.033 0.000 2.629 17 S HA 0.726 5.201 4.470 0.008 0.000 0.236 17 S C 0.487 175.094 174.600 0.013 0.000 1.010 17 S CA -0.325 57.887 58.200 0.021 0.000 0.981 17 S CB 0.366 63.576 63.200 0.017 0.000 0.919 17 S HN 0.786 nan 8.310 nan 0.000 0.514 18 A N 1.320 124.146 122.820 0.011 0.000 2.330 18 A HA 0.750 5.075 4.320 0.008 0.000 0.329 18 A C 0.271 177.854 177.584 -0.002 0.000 1.135 18 A CA -0.607 51.432 52.037 0.004 0.000 0.817 18 A CB 0.369 19.371 19.000 0.003 0.000 1.269 18 A HN 0.348 nan 8.150 nan 0.000 0.469 19 E N -0.229 119.965 120.200 -0.009 0.000 2.403 19 E HA -0.194 4.161 4.350 0.008 0.000 0.241 19 E C -0.410 176.179 176.600 -0.018 0.000 1.201 19 E CA 0.614 57.003 56.400 -0.019 0.000 0.721 19 E CB -1.103 28.578 29.700 -0.032 0.000 1.245 19 E HN 0.567 nan 8.360 nan 0.000 0.392 20 R N 1.326 121.820 120.500 -0.009 0.000 2.404 20 R HA 0.189 4.533 4.340 0.008 0.000 0.315 20 R C 0.298 176.592 176.300 -0.009 0.000 1.032 20 R CA 0.482 56.578 56.100 -0.007 0.000 0.992 20 R CB 0.560 30.860 30.300 -0.001 0.000 0.959 20 R HN 0.071 nan 8.270 nan 0.000 0.428 21 K N 4.899 125.293 120.400 -0.010 0.000 2.513 21 K HA 0.378 4.703 4.320 0.008 0.000 0.251 21 K C -2.655 173.946 176.600 0.001 0.000 0.939 21 K CA -2.010 54.273 56.287 -0.008 0.000 0.793 21 K CB 2.309 34.796 32.500 -0.022 0.000 1.241 21 K HN 0.214 nan 8.250 nan 0.000 0.431 22 P HA 0.140 nan 4.420 nan 0.000 0.271 22 P C -0.602 176.710 177.300 0.020 0.000 1.218 22 P CA -0.095 63.011 63.100 0.011 0.000 0.780 22 P CB 0.815 32.523 31.700 0.014 0.000 0.901 23 I N 1.311 121.896 120.570 0.025 0.000 2.330 23 I HA 0.108 4.283 4.170 0.008 0.000 0.289 23 I C 1.062 177.170 176.117 -0.016 0.000 1.001 23 I CA -0.715 60.604 61.300 0.032 0.000 1.193 23 I CB 1.398 39.462 38.000 0.107 0.000 1.345 23 I HN 0.315 nan 8.210 nan 0.000 0.461 24 S N 8.594 124.266 115.700 -0.047 0.000 2.546 24 S HA 0.103 4.578 4.470 0.008 0.000 0.290 24 S C -1.003 173.435 174.600 -0.271 0.000 1.290 24 S CA -0.904 57.211 58.200 -0.142 0.000 1.069 24 S CB 0.601 63.763 63.200 -0.064 0.000 0.846 24 S HN 0.495 nan 8.310 nan 0.000 0.495 25 P HA -0.032 nan 4.420 nan 0.000 0.237 25 P C -0.033 177.092 177.300 -0.292 0.000 1.178 25 P CA 0.812 63.723 63.100 -0.314 0.000 0.766 25 P CB -0.119 31.352 31.700 -0.382 0.000 0.876 26 Y N 0.055 120.269 120.300 -0.143 0.000 2.461 26 Y HA 0.198 4.753 4.550 0.009 0.000 0.277 26 Y C 2.220 177.976 175.900 -0.240 0.000 1.182 26 Y CA -0.434 57.548 58.100 -0.197 0.000 1.276 26 Y CB -1.124 37.095 38.460 -0.401 0.000 1.087 26 Y HN -0.034 nan 8.280 nan 0.000 0.519 27 I N -3.728 116.682 120.570 -0.267 0.000 3.059 27 I HA -0.072 4.103 4.170 0.008 0.000 0.270 27 I C 0.270 176.267 176.117 -0.200 0.000 1.238 27 I CA 0.822 61.944 61.300 -0.296 0.000 1.478 27 I CB -0.410 37.336 38.000 -0.423 0.000 1.097 27 I HN -0.033 nan 8.210 nan 0.000 0.455 28 Y N 2.937 123.288 120.300 0.085 0.000 2.775 28 Y HA 0.570 5.125 4.550 0.008 0.000 0.349 28 Y C 1.302 177.271 175.900 0.114 0.000 1.094 28 Y CA -0.690 57.459 58.100 0.083 0.000 1.467 28 Y CB -0.649 37.828 38.460 0.029 0.000 1.272 28 Y HN 0.102 nan 8.280 nan 0.000 0.515 29 G N 0.083 109.022 108.800 0.231 0.000 2.531 29 G HA2 0.569 4.534 3.960 0.008 0.000 0.313 29 G HA3 0.569 4.534 3.960 0.008 0.000 0.313 29 G C -0.552 174.463 174.900 0.191 0.000 1.238 29 G CA -0.476 44.735 45.100 0.185 0.000 0.994 29 G HN 0.251 nan 8.290 nan 0.000 0.493 30 S N -1.697 114.089 115.700 0.144 0.000 2.618 30 S HA 0.435 4.910 4.470 0.008 0.000 0.277 30 S C 0.146 174.797 174.600 0.085 0.000 1.138 30 S CA -0.928 57.349 58.200 0.129 0.000 0.844 30 S CB 2.119 65.396 63.200 0.128 0.000 1.127 30 S HN 0.435 nan 8.310 nan 0.000 0.474 31 N N 0.105 118.807 118.700 0.003 0.000 2.499 31 N HA 0.123 4.868 4.740 0.008 0.000 0.182 31 N C -0.041 175.418 175.510 -0.085 0.000 1.034 31 N CA 0.615 53.656 53.050 -0.015 0.000 0.882 31 N CB -0.105 38.322 38.487 -0.100 0.000 1.125 31 N HN 0.545 nan 8.380 nan 0.000 0.436 32 Q N 1.090 120.752 119.800 -0.229 0.000 2.237 32 Q HA 0.260 4.604 4.340 0.008 0.000 0.219 32 Q C -0.513 175.446 176.000 -0.068 0.000 0.999 32 Q CA -0.006 55.685 55.803 -0.187 0.000 0.959 32 Q CB 0.814 29.383 28.738 -0.282 0.000 1.173 32 Q HN 0.098 nan 8.270 nan 0.000 0.527 33 E N 0.879 121.043 120.200 -0.059 0.000 2.152 33 E HA 0.281 4.636 4.350 0.008 0.000 0.285 33 E C -0.656 175.925 176.600 -0.031 0.000 1.043 33 E CA -0.095 56.275 56.400 -0.050 0.000 0.839 33 E CB 0.491 30.158 29.700 -0.056 0.000 1.069 33 E HN 0.306 nan 8.360 nan 0.000 0.399 34 L N 2.019 123.231 121.223 -0.018 0.000 2.332 34 L HA 0.310 4.655 4.340 0.008 0.000 0.269 34 L C 0.315 177.169 176.870 -0.025 0.000 1.016 34 L CA -0.990 53.845 54.840 -0.009 0.000 0.809 34 L CB 1.181 43.249 42.059 0.015 0.000 1.280 34 L HN 0.402 nan 8.230 nan 0.000 0.447 35 D N 2.342 122.723 120.400 -0.032 0.000 2.801 35 D HA 0.423 5.068 4.640 0.008 0.000 0.232 35 D C -0.120 176.149 176.300 -0.052 0.000 1.128 35 D CA 0.304 54.277 54.000 -0.044 0.000 1.003 35 D CB 0.480 41.248 40.800 -0.052 0.000 1.110 35 D HN 0.561 nan 8.370 nan 0.000 0.477 36 A N -0.201 122.594 122.820 -0.041 0.000 2.586 36 A HA 0.525 4.850 4.320 0.008 0.000 0.290 36 A C -0.532 177.035 177.584 -0.029 0.000 1.086 36 A CA -0.747 51.266 52.037 -0.039 0.000 0.665 36 A CB 1.234 20.212 19.000 -0.038 0.000 1.279 36 A HN 0.011 nan 8.150 nan 0.000 0.423 37 T N 1.581 116.118 114.554 -0.028 0.000 2.733 37 T HA 0.536 4.891 4.350 0.008 0.000 0.294 37 T C 0.044 174.749 174.700 0.008 0.000 0.956 37 T CA 0.114 62.200 62.100 -0.024 0.000 0.987 37 T CB 0.202 69.042 68.868 -0.047 0.000 0.920 37 T HN 1.605 nan 8.240 nan 0.000 0.470 38 V N 1.672 121.604 119.914 0.029 0.000 2.815 38 V HA 0.760 4.885 4.120 0.008 0.000 0.314 38 V C 0.748 176.903 176.094 0.101 0.000 1.064 38 V CA -0.840 61.510 62.300 0.084 0.000 0.952 38 V CB 1.721 33.594 31.823 0.083 0.000 1.020 38 V HN 0.819 nan 8.190 nan 0.000 0.439 39 T N -0.762 113.894 114.554 0.170 0.000 3.145 39 T HA 0.750 5.105 4.350 0.008 0.000 0.255 39 T C 0.287 175.128 174.700 0.235 0.000 1.039 39 T CA 0.378 62.595 62.100 0.195 0.000 0.928 39 T CB -0.129 68.886 68.868 0.244 0.000 1.029 39 T HN 1.916 nan 8.240 nan 0.000 0.554 40 A N 0.953 123.878 122.820 0.176 0.000 2.573 40 A HA 0.633 4.958 4.320 0.008 0.000 0.299 40 A C -1.605 176.050 177.584 0.117 0.000 1.060 40 A CA -1.042 51.090 52.037 0.158 0.000 0.736 40 A CB 1.227 20.279 19.000 0.087 0.000 1.280 40 A HN 0.044 nan 8.150 nan 0.000 0.401 41 K N 1.375 121.858 120.400 0.139 0.000 2.376 41 K HA 0.506 4.830 4.320 0.008 0.000 0.257 41 K C -0.587 176.221 176.600 0.347 0.000 0.939 41 K CA -0.452 55.944 56.287 0.183 0.000 0.809 41 K CB 2.273 34.771 32.500 -0.003 0.000 1.121 41 K HN 0.814 nan 8.250 nan 0.000 0.425 42 R N 2.692 123.397 120.500 0.342 0.000 2.445 42 R HA 0.341 4.685 4.340 0.008 0.000 0.308 42 R C -1.156 175.253 176.300 0.182 0.000 0.961 42 R CA -0.553 55.674 56.100 0.213 0.000 0.862 42 R CB 0.608 30.958 30.300 0.085 0.000 1.144 42 R HN 0.473 nan 8.270 nan 0.000 0.447 43 F N 5.304 125.069 119.950 -0.308 0.000 2.309 43 F HA 0.591 5.122 4.527 0.007 0.000 0.366 43 F C -0.378 175.296 175.800 -0.209 0.000 1.104 43 F CA -0.123 57.507 58.000 -0.616 0.000 1.179 43 F CB 0.684 39.023 39.000 -1.101 0.000 1.437 43 F HN 0.657 nan 8.300 nan 0.000 0.528 44 G N 1.808 110.380 108.800 -0.381 0.000 2.846 44 G HA2 0.637 4.602 3.960 0.008 0.000 0.299 44 G HA3 0.637 4.602 3.960 0.008 0.000 0.299 44 G C -0.406 174.465 174.900 -0.047 0.000 1.242 44 G CA -0.375 44.583 45.100 -0.238 0.000 0.800 44 G HN 1.297 nan 8.290 nan 0.000 0.538 45 G N -0.963 107.855 108.800 0.030 0.000 2.712 45 G HA2 -0.033 3.932 3.960 0.008 0.000 0.683 45 G HA3 -0.033 3.932 3.960 0.008 0.000 0.683 45 G C 0.562 175.499 174.900 0.061 0.000 1.320 45 G CA 0.435 45.537 45.100 0.004 0.000 0.847 45 G HN 0.957 nan 8.290 nan 0.000 0.553 46 N N 0.028 118.763 118.700 0.058 0.000 2.069 46 N HA -0.172 4.573 4.740 0.008 0.000 0.196 46 N C 2.336 178.018 175.510 0.286 0.000 1.024 46 N CA 1.849 55.007 53.050 0.181 0.000 0.869 46 N CB -0.234 38.283 38.487 0.050 0.000 1.035 46 N HN 0.518 nan 8.380 nan 0.000 0.434 47 R N 0.304 120.924 120.500 0.200 0.000 2.120 47 R HA -0.038 4.307 4.340 0.008 0.000 0.234 47 R C 2.071 178.464 176.300 0.154 0.000 1.123 47 R CA 1.444 57.670 56.100 0.210 0.000 0.975 47 R CB -1.318 29.123 30.300 0.236 0.000 0.866 47 R HN 0.596 nan 8.270 nan 0.000 0.446 48 T N -2.523 112.035 114.554 0.008 0.000 3.007 48 T HA -0.060 4.294 4.350 0.008 0.000 0.270 48 T C 1.794 176.560 174.700 0.109 0.000 1.107 48 T CA 1.500 63.553 62.100 -0.078 0.000 1.118 48 T CB -0.265 68.343 68.868 -0.433 0.000 0.889 48 T HN 0.065 nan 8.240 nan 0.000 0.506 49 T N 1.705 116.310 114.554 0.085 0.000 2.708 49 T HA 0.057 4.412 4.350 0.008 0.000 0.266 49 T C 1.757 176.433 174.700 -0.040 0.000 1.037 49 T CA 1.463 63.562 62.100 -0.003 0.000 1.146 49 T CB -0.755 67.992 68.868 -0.201 0.000 0.865 49 T HN 0.627 nan 8.240 nan 0.000 0.435 50 G N 0.070 108.847 108.800 -0.038 0.000 3.702 50 G HA2 0.290 4.254 3.960 0.008 0.000 0.288 50 G HA3 0.290 4.254 3.960 0.008 0.000 0.288 50 G C -0.257 174.795 174.900 0.253 0.000 1.193 50 G CA -0.497 44.663 45.100 0.100 0.000 0.952 50 G HN 0.443 nan 8.290 nan 0.000 0.544 51 Y N 1.540 121.934 120.300 0.157 0.000 2.359 51 Y HA 0.442 4.997 4.550 0.008 0.000 0.330 51 Y C -0.334 175.661 175.900 0.158 0.000 1.143 51 Y CA -1.351 56.868 58.100 0.198 0.000 1.318 51 Y CB 1.030 39.665 38.460 0.290 0.000 1.234 51 Y HN 0.115 nan 8.280 nan 0.000 0.522 52 N N 7.429 125.755 118.700 -0.622 0.000 2.518 52 N HA 0.053 4.798 4.740 0.008 0.000 0.254 52 N C 0.619 175.557 175.510 -0.954 0.000 0.979 52 N CA -0.777 51.944 53.050 -0.550 0.000 0.930 52 N CB 0.235 38.572 38.487 -0.249 0.000 1.152 52 N HN 0.938 nan 8.380 nan 0.000 0.505 53 W N 4.406 125.059 121.300 -1.079 0.000 2.364 53 W HA -0.088 4.576 4.660 0.006 0.000 0.281 53 W C 0.408 176.561 176.519 -0.609 0.000 1.219 53 W CA 0.712 57.454 57.345 -1.005 0.000 1.220 53 W CB -0.426 28.030 29.460 -1.672 0.000 1.127 53 W HN 0.529 nan 8.180 nan 0.000 0.556 54 E N 1.371 120.873 120.200 -1.162 0.000 2.150 54 E HA -0.206 4.149 4.350 0.008 0.000 0.193 54 E C 1.259 177.532 176.600 -0.545 0.000 0.985 54 E CA 1.703 57.504 56.400 -0.999 0.000 0.814 54 E CB -0.364 28.810 29.700 -0.876 0.000 0.752 54 E HN 0.480 nan 8.360 nan 0.000 0.466 55 N N -1.170 117.237 118.700 -0.488 0.000 2.118 55 N HA 0.022 4.767 4.740 0.008 0.000 0.226 55 N C -0.074 175.028 175.510 -0.680 0.000 1.305 55 N CA -0.131 52.632 53.050 -0.477 0.000 0.890 55 N CB 0.222 38.525 38.487 -0.308 0.000 1.118 55 N HN -0.093 nan 8.380 nan 0.000 0.511 56 N N -0.669 117.702 118.700 -0.549 0.000 2.828 56 N HA -0.172 4.572 4.740 0.008 0.000 0.248 56 N C -1.268 174.097 175.510 -0.242 0.000 1.044 56 N CA 0.701 53.536 53.050 -0.359 0.000 0.851 56 N CB -1.511 36.840 38.487 -0.227 0.000 1.136 56 N HN 0.248 nan 8.380 nan 0.000 0.572 57 F N 1.394 121.276 119.950 -0.114 0.000 2.382 57 F HA 0.477 5.008 4.527 0.007 0.000 0.331 57 F C 1.395 177.234 175.800 0.065 0.000 1.121 57 F CA -0.373 57.618 58.000 -0.014 0.000 1.183 57 F CB 1.295 40.262 39.000 -0.054 0.000 1.207 57 F HN 0.046 nan 8.300 nan 0.000 0.555 58 S N 1.469 117.390 115.700 0.368 0.000 2.625 58 S HA 0.462 4.936 4.470 0.008 0.000 0.271 58 S C -1.469 173.307 174.600 0.293 0.000 1.161 58 S CA -1.153 57.252 58.200 0.342 0.000 0.820 58 S CB 2.053 65.506 63.200 0.420 0.000 1.137 58 S HN 0.634 nan 8.310 nan 0.000 0.470 59 N N -0.089 118.796 118.700 0.310 0.000 2.342 59 N HA 0.474 5.218 4.740 0.008 0.000 0.293 59 N C 0.629 176.347 175.510 0.348 0.000 1.026 59 N CA -0.204 53.046 53.050 0.332 0.000 0.857 59 N CB 2.048 40.806 38.487 0.451 0.000 1.256 59 N HN 0.825 nan 8.380 nan 0.000 0.484 60 A N 2.761 125.763 122.820 0.303 0.000 2.209 60 A HA 0.218 4.543 4.320 0.008 0.000 0.212 60 A C 1.264 178.987 177.584 0.232 0.000 1.158 60 A CA 1.076 53.239 52.037 0.211 0.000 0.742 60 A CB -0.912 18.176 19.000 0.147 0.000 0.790 60 A HN 1.009 nan 8.150 nan 0.000 0.472 61 G N -0.229 108.800 108.800 0.383 0.000 2.574 61 G HA2 -0.356 3.609 3.960 0.008 0.000 0.282 61 G HA3 -0.356 3.609 3.960 0.008 0.000 0.282 61 G C 1.175 176.138 174.900 0.105 0.000 1.257 61 G CA 1.378 46.713 45.100 0.392 0.000 0.956 61 G HN 1.450 nan 8.290 nan 0.000 0.560 62 S N -0.206 115.438 115.700 -0.093 0.000 2.515 62 S HA 0.016 4.491 4.470 0.008 0.000 0.231 62 S C 1.524 175.953 174.600 -0.285 0.000 0.987 62 S CA 1.613 59.609 58.200 -0.340 0.000 0.936 62 S CB 0.056 63.087 63.200 -0.283 0.000 0.766 62 S HN 0.559 nan 8.310 nan 0.000 0.528 63 D N 0.606 120.903 120.400 -0.173 0.000 2.182 63 D HA -0.073 4.572 4.640 0.008 0.000 0.201 63 D C 0.251 176.557 176.300 0.010 0.000 0.986 63 D CA 1.007 54.953 54.000 -0.091 0.000 0.847 63 D CB 0.027 40.799 40.800 -0.047 0.000 0.942 63 D HN 0.633 nan 8.370 nan 0.000 0.467 64 W N 0.569 121.734 121.300 -0.224 0.000 2.320 64 W HA 0.171 4.835 4.660 0.008 0.000 0.287 64 W C -0.456 175.933 176.519 -0.216 0.000 1.041 64 W CA -0.437 56.760 57.345 -0.248 0.000 1.148 64 W CB -0.193 29.093 29.460 -0.289 0.000 1.046 64 W HN -0.152 nan 8.180 nan 0.000 0.295 65 L N 6.093 126.977 121.223 -0.565 0.000 4.491 65 L HA -0.403 3.942 4.340 0.008 0.000 0.433 65 L C 0.928 177.829 176.870 0.051 0.000 1.135 65 L CA 1.700 56.356 54.840 -0.307 0.000 0.971 65 L CB -1.886 40.080 42.059 -0.156 0.000 1.949 65 L HN 0.672 nan 8.230 nan 0.000 0.953 66 H N -4.393 114.801 119.070 0.206 0.000 2.886 66 H HA -0.154 4.407 4.556 0.009 0.000 0.294 66 H C 0.148 175.655 175.328 0.298 0.000 1.246 66 H CA 0.920 57.111 56.048 0.237 0.000 1.142 66 H CB -2.054 27.806 29.762 0.163 0.000 1.358 66 H HN 0.357 nan 8.280 nan 0.000 0.406 67 Y N 0.646 121.075 120.300 0.214 0.000 2.425 67 Y HA 0.220 4.774 4.550 0.008 0.000 0.331 67 Y C 1.082 177.053 175.900 0.119 0.000 1.157 67 Y CA 0.174 58.373 58.100 0.165 0.000 1.372 67 Y CB 1.044 39.638 38.460 0.225 0.000 1.253 67 Y HN 0.048 nan 8.280 nan 0.000 0.536 68 S N 3.848 119.599 115.700 0.084 0.000 2.429 68 S HA 0.503 4.978 4.470 0.008 0.000 0.302 68 S C -0.703 173.933 174.600 0.060 0.000 1.115 68 S CA -0.693 57.514 58.200 0.011 0.000 1.095 68 S CB 0.588 63.643 63.200 -0.240 0.000 0.987 68 S HN 0.755 nan 8.310 nan 0.000 0.474 69 D N 0.354 120.871 120.400 0.195 0.000 3.376 69 D HA 0.205 4.850 4.640 0.008 0.000 0.344 69 D C 0.094 176.609 176.300 0.359 0.000 1.428 69 D CA -0.503 53.654 54.000 0.262 0.000 0.949 69 D CB -0.149 40.819 40.800 0.280 0.000 1.451 69 D HN 0.332 nan 8.370 nan 0.000 0.578 70 T N -3.466 111.253 114.554 0.275 0.000 3.214 70 T HA 0.106 4.461 4.350 0.008 0.000 0.264 70 T C 0.965 175.649 174.700 -0.027 0.000 1.012 70 T CA -0.369 61.771 62.100 0.067 0.000 0.901 70 T CB -0.818 68.029 68.868 -0.036 0.000 1.070 70 T HN 0.404 nan 8.240 nan 0.000 0.561 71 Y N 2.276 122.587 120.300 0.018 0.000 2.151 71 Y HA -0.107 4.447 4.550 0.008 0.000 0.284 71 Y C 1.704 177.587 175.900 -0.029 0.000 1.166 71 Y CA 1.384 59.485 58.100 0.001 0.000 1.163 71 Y CB -0.418 38.066 38.460 0.040 0.000 0.974 71 Y HN 0.277 nan 8.280 nan 0.000 0.511 72 L N -0.571 120.656 121.223 0.005 0.000 2.201 72 L HA -0.208 4.137 4.340 0.008 0.000 0.212 72 L C 2.273 179.013 176.870 -0.217 0.000 1.105 72 L CA 0.863 55.662 54.840 -0.069 0.000 0.775 72 L CB -0.427 41.721 42.059 0.149 0.000 0.913 72 L HN 0.338 nan 8.230 nan 0.000 0.440 73 L N -0.781 120.204 121.223 -0.396 0.000 2.131 73 L HA -0.137 4.208 4.340 0.008 0.000 0.206 73 L C 2.513 179.083 176.870 -0.499 0.000 1.087 73 L CA 0.638 55.071 54.840 -0.680 0.000 0.767 73 L CB -0.166 40.948 42.059 -1.575 0.000 0.917 73 L HN 0.183 nan 8.230 nan 0.000 0.441 74 E N 0.824 120.774 120.200 -0.417 0.000 2.008 74 E HA -0.278 4.077 4.350 0.008 0.000 0.191 74 E C 1.698 178.180 176.600 -0.197 0.000 0.986 74 E CA 1.732 58.044 56.400 -0.146 0.000 0.807 74 E CB -0.121 29.534 29.700 -0.076 0.000 0.766 74 E HN 0.327 nan 8.360 nan 0.000 0.450 75 D N -1.103 119.042 120.400 -0.426 0.000 2.265 75 D HA -0.096 4.549 4.640 0.008 0.000 0.208 75 D C 1.642 177.826 176.300 -0.194 0.000 0.977 75 D CA 1.449 55.197 54.000 -0.419 0.000 0.871 75 D CB -0.383 39.895 40.800 -0.870 0.000 0.925 75 D HN 0.302 nan 8.370 nan 0.000 0.485 76 G N -1.389 107.323 108.800 -0.148 0.000 2.777 76 G HA2 0.216 4.181 3.960 0.008 0.000 0.211 76 G HA3 0.216 4.181 3.960 0.008 0.000 0.211 76 G C 1.170 176.070 174.900 -0.000 0.000 1.149 76 G CA 0.227 45.312 45.100 -0.025 0.000 0.785 76 G HN 0.555 nan 8.290 nan 0.000 0.536 77 G N -0.588 108.207 108.800 -0.008 0.000 2.198 77 G HA2 -0.220 3.745 3.960 0.008 0.000 0.257 77 G HA3 -0.220 3.745 3.960 0.008 0.000 0.257 77 G C 0.232 175.184 174.900 0.086 0.000 1.042 77 G CA 0.108 45.233 45.100 0.042 0.000 0.791 77 G HN 0.636 nan 8.290 nan 0.000 0.502 78 V N 0.574 120.545 119.914 0.095 0.000 2.775 78 V HA 0.394 4.519 4.120 0.008 0.000 0.299 78 V C -1.335 174.969 176.094 0.350 0.000 1.062 78 V CA -1.078 61.317 62.300 0.157 0.000 1.063 78 V CB 1.367 33.208 31.823 0.031 0.000 0.994 78 V HN 0.189 nan 8.190 nan 0.000 0.483 79 P HA 0.288 nan 4.420 nan 0.000 0.282 79 P C 0.351 177.810 177.300 0.264 0.000 1.262 79 P CA -0.464 62.771 63.100 0.226 0.000 0.773 79 P CB 0.572 32.350 31.700 0.131 0.000 0.879 80 K N 2.077 122.430 120.400 -0.078 0.000 2.293 80 K HA -0.173 4.151 4.320 0.008 0.000 0.204 80 K C 2.068 178.531 176.600 -0.228 0.000 1.045 80 K CA 1.727 57.611 56.287 -0.673 0.000 0.933 80 K CB -0.565 31.492 32.500 -0.739 0.000 0.736 80 K HN 0.637 nan 8.250 nan 0.000 0.463 81 G N 1.101 109.875 108.800 -0.044 0.000 2.402 81 G HA2 -0.243 3.722 3.960 0.008 0.000 0.216 81 G HA3 -0.243 3.722 3.960 0.008 0.000 0.216 81 G C 1.097 176.049 174.900 0.086 0.000 1.162 81 G CA 0.520 45.625 45.100 0.008 0.000 0.777 81 G HN 0.337 nan 8.290 nan 0.000 0.539 82 E N -0.509 119.788 120.200 0.162 0.000 2.435 82 E HA -0.040 4.315 4.350 0.008 0.000 0.195 82 E C 1.927 178.675 176.600 0.247 0.000 1.029 82 E CA -0.239 56.271 56.400 0.183 0.000 0.865 82 E CB -0.079 29.723 29.700 0.171 0.000 0.833 82 E HN 0.553 nan 8.360 nan 0.000 0.510 83 W N 1.125 122.415 121.300 -0.016 0.000 2.303 83 W HA -0.196 4.469 4.660 0.008 0.000 0.287 83 W C 2.111 178.563 176.519 -0.111 0.000 1.213 83 W CA 1.150 58.464 57.345 -0.050 0.000 1.203 83 W CB -0.459 28.977 29.460 -0.039 0.000 1.136 83 W HN -0.028 nan 8.180 nan 0.000 0.547 84 S N -1.884 113.898 115.700 0.136 0.000 2.517 84 S HA 0.032 4.507 4.470 0.008 0.000 0.214 84 S C 0.654 175.242 174.600 -0.021 0.000 0.991 84 S CA 0.170 58.376 58.200 0.011 0.000 0.906 84 S CB -0.126 63.091 63.200 0.028 0.000 0.789 84 S HN -0.049 nan 8.310 nan 0.000 0.513 85 T N 4.892 119.463 114.554 0.028 0.000 2.834 85 T HA 0.194 4.549 4.350 0.008 0.000 0.298 85 T C -2.613 172.067 174.700 -0.032 0.000 0.966 85 T CA -0.978 61.143 62.100 0.034 0.000 1.141 85 T CB 0.516 69.442 68.868 0.096 0.000 0.905 85 T HN 0.017 nan 8.240 nan 0.000 0.535 86 P HA 0.125 nan 4.420 nan 0.000 0.261 86 P C 0.531 177.707 177.300 -0.206 0.000 1.173 86 P CA 0.530 63.486 63.100 -0.239 0.000 0.760 86 P CB 0.139 31.643 31.700 -0.327 0.000 0.783 87 A N 2.716 125.511 122.820 -0.042 0.000 2.799 87 A HA -0.288 4.037 4.320 0.008 0.000 0.274 87 A C 2.049 179.720 177.584 0.146 0.000 1.393 87 A CA 1.662 53.795 52.037 0.160 0.000 0.909 87 A CB -2.577 16.585 19.000 0.270 0.000 1.012 87 A HN 0.624 nan 8.150 nan 0.000 0.653 88 S N -1.238 114.514 115.700 0.088 0.000 2.374 88 S HA -0.219 4.256 4.470 0.008 0.000 0.227 88 S C 1.684 176.340 174.600 0.093 0.000 1.037 88 S CA 1.637 59.901 58.200 0.107 0.000 1.024 88 S CB -0.960 62.292 63.200 0.086 0.000 0.861 88 S HN 1.119 nan 8.310 nan 0.000 0.456 89 V N 1.606 121.553 119.914 0.055 0.000 2.282 89 V HA -0.180 3.945 4.120 0.008 0.000 0.249 89 V C 2.676 178.703 176.094 -0.110 0.000 1.057 89 V CA 2.015 64.296 62.300 -0.031 0.000 1.032 89 V CB -0.753 31.036 31.823 -0.055 0.000 0.645 89 V HN 0.517 nan 8.190 nan 0.000 0.447 90 V N 0.376 120.201 119.914 -0.149 0.000 2.453 90 V HA -0.191 3.934 4.120 0.008 0.000 0.247 90 V C 2.713 178.885 176.094 0.129 0.000 1.048 90 V CA 2.218 64.386 62.300 -0.219 0.000 1.049 90 V CB -0.865 30.855 31.823 -0.171 0.000 0.672 90 V HN 0.849 nan 8.190 nan 0.000 0.457 91 T N -2.729 111.971 114.554 0.242 0.000 2.737 91 T HA -0.223 4.131 4.350 0.008 0.000 0.265 91 T C 1.874 176.765 174.700 0.318 0.000 1.038 91 T CA 2.019 64.362 62.100 0.406 0.000 1.144 91 T CB -0.859 68.234 68.868 0.375 0.000 0.866 91 T HN 0.390 nan 8.240 nan 0.000 0.434 92 T N 1.459 116.139 114.554 0.210 0.000 2.699 92 T HA -0.064 4.291 4.350 0.008 0.000 0.268 92 T C 1.334 176.121 174.700 0.145 0.000 1.036 92 T CA 1.576 63.768 62.100 0.152 0.000 1.147 92 T CB -0.713 68.222 68.868 0.113 0.000 0.862 92 T HN 0.430 nan 8.240 nan 0.000 0.446 93 F N 0.941 120.899 119.950 0.012 0.000 2.134 93 F HA -0.149 4.384 4.527 0.009 0.000 0.299 93 F C 2.396 178.222 175.800 0.042 0.000 1.097 93 F CA 1.774 59.772 58.000 -0.002 0.000 1.264 93 F CB -0.234 38.716 39.000 -0.083 0.000 1.001 93 F HN 0.218 nan 8.300 nan 0.000 0.479 94 H N -0.169 118.958 119.070 0.095 0.000 2.436 94 H HA -0.022 4.539 4.556 0.008 0.000 0.294 94 H C 1.825 177.074 175.328 -0.131 0.000 1.048 94 H CA 1.654 57.642 56.048 -0.099 0.000 1.353 94 H CB -0.439 29.146 29.762 -0.294 0.000 1.414 94 H HN 0.202 nan 8.280 nan 0.000 0.536 95 D N 0.473 120.875 120.400 0.003 0.000 2.084 95 D HA -0.126 4.519 4.640 0.008 0.000 0.196 95 D C 1.986 178.222 176.300 -0.107 0.000 0.985 95 D CA 1.037 55.020 54.000 -0.029 0.000 0.826 95 D CB -0.039 40.813 40.800 0.087 0.000 0.978 95 D HN 0.360 nan 8.370 nan 0.000 0.456 96 K N 0.807 121.147 120.400 -0.101 0.000 2.044 96 K HA -0.135 4.190 4.320 0.008 0.000 0.210 96 K C 2.174 178.660 176.600 -0.189 0.000 1.049 96 K CA 1.291 57.497 56.287 -0.136 0.000 0.927 96 K CB -0.168 32.236 32.500 -0.162 0.000 0.713 96 K HN 0.033 nan 8.250 nan 0.000 0.443 97 A N 1.626 124.289 122.820 -0.262 0.000 1.851 97 A HA -0.183 4.141 4.320 0.008 0.000 0.216 97 A C 2.194 179.654 177.584 -0.207 0.000 1.195 97 A CA 1.503 53.394 52.037 -0.242 0.000 0.622 97 A CB -0.840 18.031 19.000 -0.214 0.000 0.831 97 A HN 0.185 nan 8.150 nan 0.000 0.444 98 L N 0.592 121.633 121.223 -0.304 0.000 2.079 98 L HA -0.195 4.150 4.340 0.008 0.000 0.210 98 L C 2.876 179.656 176.870 -0.151 0.000 1.081 98 L CA 1.603 56.281 54.840 -0.269 0.000 0.752 98 L CB -0.561 41.274 42.059 -0.373 0.000 0.896 98 L HN 0.618 nan 8.230 nan 0.000 0.433 99 S N -0.954 114.668 115.700 -0.129 0.000 2.500 99 S HA -0.100 4.375 4.470 0.008 0.000 0.239 99 S C 1.499 176.055 174.600 -0.074 0.000 0.989 99 S CA 0.715 58.865 58.200 -0.082 0.000 0.951 99 S CB -0.157 63.003 63.200 -0.066 0.000 0.759 99 S HN 0.333 nan 8.310 nan 0.000 0.523 100 K N 1.298 121.646 120.400 -0.085 0.000 2.414 100 K HA 0.239 4.563 4.320 0.008 0.000 0.204 100 K C -0.151 176.415 176.600 -0.056 0.000 1.026 100 K CA -0.125 56.121 56.287 -0.068 0.000 1.108 100 K CB -0.166 32.289 32.500 -0.074 0.000 0.855 100 K HN 0.394 nan 8.250 nan 0.000 0.517 101 N N 0.769 119.433 118.700 -0.061 0.000 2.735 101 N HA -0.148 4.597 4.740 0.008 0.000 0.248 101 N C -0.416 175.082 175.510 -0.020 0.000 1.083 101 N CA 0.505 53.530 53.050 -0.043 0.000 0.703 101 N CB -1.861 36.606 38.487 -0.033 0.000 1.005 101 N HN -0.048 nan 8.380 nan 0.000 0.550 102 V N 2.210 122.108 119.914 -0.026 0.000 2.427 102 V HA 0.093 4.218 4.120 0.008 0.000 0.268 102 V C -0.286 175.842 176.094 0.057 0.000 1.046 102 V CA -0.890 61.424 62.300 0.023 0.000 0.970 102 V CB 1.268 33.094 31.823 0.005 0.000 1.001 102 V HN 0.119 nan 8.190 nan 0.000 0.476 103 P HA -0.112 nan 4.420 nan 0.000 0.226 103 P C -0.088 177.320 177.300 0.181 0.000 1.153 103 P CA 1.077 64.280 63.100 0.173 0.000 0.777 103 P CB 0.287 32.147 31.700 0.266 0.000 0.794 104 Y N -0.680 119.660 120.300 0.066 0.000 2.386 104 Y HA 0.373 4.928 4.550 0.008 0.000 0.334 104 Y C -0.776 175.101 175.900 -0.038 0.000 1.002 104 Y CA -0.673 57.384 58.100 -0.072 0.000 1.068 104 Y CB 1.982 40.258 38.460 -0.306 0.000 1.203 104 Y HN -0.375 nan 8.280 nan 0.000 0.443 105 T N 7.069 121.779 114.554 0.259 0.000 2.815 105 T HA 0.305 4.660 4.350 0.008 0.000 0.289 105 T C -1.420 173.354 174.700 0.122 0.000 1.000 105 T CA -0.459 61.764 62.100 0.206 0.000 0.958 105 T CB 0.777 69.689 68.868 0.074 0.000 0.944 105 T HN 0.413 nan 8.240 nan 0.000 0.442 106 L N 5.670 126.953 121.223 0.098 0.000 2.289 106 L HA 0.621 4.965 4.340 0.008 0.000 0.285 106 L C -1.033 175.767 176.870 -0.116 0.000 1.049 106 L CA -0.588 54.169 54.840 -0.139 0.000 0.804 106 L CB 0.399 42.224 42.059 -0.390 0.000 1.195 106 L HN 0.477 nan 8.230 nan 0.000 0.428 107 I N 3.737 124.204 120.570 -0.173 0.000 2.509 107 I HA 0.338 4.513 4.170 0.008 0.000 0.293 107 I C 0.045 176.248 176.117 0.143 0.000 1.020 107 I CA -0.390 60.921 61.300 0.018 0.000 1.088 107 I CB 1.896 39.873 38.000 -0.038 0.000 1.267 107 I HN 0.526 nan 8.210 nan 0.000 0.430 108 T N 6.783 121.489 114.554 0.254 0.000 2.771 108 T HA 0.578 4.933 4.350 0.008 0.000 0.291 108 T C 0.232 175.123 174.700 0.319 0.000 0.954 108 T CA -0.345 61.871 62.100 0.195 0.000 1.045 108 T CB 0.782 69.675 68.868 0.042 0.000 0.917 108 T HN 0.241 nan 8.240 nan 0.000 0.484 109 L N 2.970 124.352 121.223 0.266 0.000 2.334 109 L HA 0.440 4.784 4.340 0.008 0.000 0.275 109 L C 0.169 177.213 176.870 0.290 0.000 1.036 109 L CA -1.266 53.750 54.840 0.294 0.000 0.807 109 L CB 1.187 43.331 42.059 0.142 0.000 1.231 109 L HN 0.454 nan 8.230 nan 0.000 0.438 110 Q N 1.291 121.291 119.800 0.332 0.000 2.296 110 Q HA 0.350 4.695 4.340 0.008 0.000 0.262 110 Q C 0.226 176.386 176.000 0.268 0.000 0.981 110 Q CA 0.253 56.211 55.803 0.258 0.000 0.905 110 Q CB 1.462 30.338 28.738 0.230 0.000 1.186 110 Q HN 0.710 nan 8.270 nan 0.000 0.399 111 A N 1.870 124.814 122.820 0.206 0.000 2.263 111 A HA 0.398 4.723 4.320 0.008 0.000 0.200 111 A C 1.641 179.179 177.584 -0.076 0.000 1.428 111 A CA 0.531 52.733 52.037 0.274 0.000 1.050 111 A CB -0.185 19.051 19.000 0.393 0.000 1.226 111 A HN 0.673 nan 8.150 nan 0.000 0.501 112 A N -0.593 121.904 122.820 -0.538 0.000 1.986 112 A HA 0.253 4.578 4.320 0.008 0.000 0.220 112 A C 2.071 179.349 177.584 -0.510 0.000 1.171 112 A CA 2.241 53.533 52.037 -1.242 0.000 0.640 112 A CB -0.665 17.555 19.000 -1.299 0.000 0.811 112 A HN 1.888 nan 8.150 nan 0.000 0.451 113 G N -4.384 104.220 108.800 -0.327 0.000 2.480 113 G HA2 -0.077 3.888 3.960 0.008 0.000 0.193 113 G HA3 -0.077 3.888 3.960 0.008 0.000 0.193 113 G C -0.002 174.487 174.900 -0.685 0.000 1.004 113 G CA 0.053 44.908 45.100 -0.409 0.000 0.696 113 G HN 0.579 nan 8.290 nan 0.000 0.478 114 Y N -0.506 119.642 120.300 -0.253 0.000 2.597 114 Y HA 0.636 5.190 4.550 0.007 0.000 0.340 114 Y C -0.040 175.804 175.900 -0.093 0.000 1.097 114 Y CA -0.639 57.341 58.100 -0.199 0.000 1.037 114 Y CB 2.520 40.714 38.460 -0.443 0.000 1.305 114 Y HN 0.639 nan 8.280 nan 0.000 0.463 115 V N -1.945 118.152 119.914 0.304 0.000 2.971 115 V HA 0.588 4.713 4.120 0.008 0.000 0.309 115 V C -0.311 176.078 176.094 0.492 0.000 1.130 115 V CA -1.347 61.159 62.300 0.343 0.000 0.964 115 V CB 1.583 33.499 31.823 0.155 0.000 1.029 115 V HN 0.745 nan 8.190 nan 0.000 0.427 116 S N 1.877 117.822 115.700 0.409 0.000 2.702 116 S HA 0.249 4.724 4.470 0.008 0.000 0.314 116 S C 1.317 175.926 174.600 0.015 0.000 1.244 116 S CA 0.433 58.684 58.200 0.086 0.000 1.058 116 S CB 0.898 64.143 63.200 0.075 0.000 0.783 116 S HN 1.524 nan 8.310 nan 0.000 0.503 117 A N 3.074 125.800 122.820 -0.155 0.000 2.081 117 A HA 0.216 4.541 4.320 0.008 0.000 0.214 117 A C 0.668 178.109 177.584 -0.239 0.000 1.158 117 A CA 0.961 52.920 52.037 -0.130 0.000 0.724 117 A CB -0.151 18.752 19.000 -0.161 0.000 0.826 117 A HN 0.907 nan 8.150 nan 0.000 0.463 118 D N -4.893 115.214 120.400 -0.490 0.000 2.812 118 D HA 0.487 5.131 4.640 0.008 0.000 0.318 118 D C 0.242 175.747 176.300 -1.325 0.000 1.234 118 D CA 0.077 53.479 54.000 -0.995 0.000 0.989 118 D CB 0.515 40.943 40.800 -0.621 0.000 1.442 118 D HN -0.026 nan 8.370 nan 0.000 0.537 119 G N -1.138 106.862 108.800 -1.333 0.000 4.238 119 G HA2 0.095 4.060 3.960 0.008 0.000 0.292 119 G HA3 0.095 4.060 3.960 0.008 0.000 0.292 119 G C 0.014 174.742 174.900 -0.286 0.000 1.036 119 G CA -0.452 44.280 45.100 -0.613 0.000 0.812 119 G HN 0.330 nan 8.290 nan 0.000 0.489 120 N N 1.425 119.921 118.700 -0.341 0.000 2.571 120 N HA 0.151 4.896 4.740 0.008 0.000 0.189 120 N C 1.476 176.848 175.510 -0.230 0.000 1.154 120 N CA 1.125 54.035 53.050 -0.234 0.000 0.907 120 N CB 0.777 39.118 38.487 -0.244 0.000 0.977 120 N HN 0.636 nan 8.380 nan 0.000 0.449 121 G N 0.483 109.130 108.800 -0.255 0.000 2.416 121 G HA2 -0.190 3.775 3.960 0.008 0.000 0.203 121 G HA3 -0.190 3.775 3.960 0.008 0.000 0.203 121 G C -2.831 171.771 174.900 -0.497 0.000 1.227 121 G CA -1.083 43.749 45.100 -0.445 0.000 1.041 121 G HN 0.051 nan 8.290 nan 0.000 0.546 122 P HA 0.302 nan 4.420 nan 0.000 0.263 122 P C -0.091 177.097 177.300 -0.186 0.000 1.168 122 P CA 0.052 62.936 63.100 -0.360 0.000 0.759 122 P CB 0.606 32.122 31.700 -0.307 0.000 0.782 123 V N 3.495 123.376 119.914 -0.054 0.000 2.326 123 V HA 0.177 4.302 4.120 0.008 0.000 0.281 123 V C 0.604 176.689 176.094 -0.015 0.000 1.015 123 V CA -0.454 61.798 62.300 -0.081 0.000 0.823 123 V CB 0.977 32.757 31.823 -0.072 0.000 1.009 123 V HN 0.680 nan 8.190 nan 0.000 0.436 124 S N 3.506 119.180 115.700 -0.044 0.000 2.569 124 S HA -0.009 4.465 4.470 0.008 0.000 0.274 124 S C 1.078 175.665 174.600 -0.022 0.000 1.353 124 S CA 0.281 58.466 58.200 -0.025 0.000 1.023 124 S CB 0.813 63.989 63.200 -0.039 0.000 0.876 124 S HN 0.778 nan 8.310 nan 0.000 0.540 125 Q N 0.421 120.206 119.800 -0.025 0.000 2.170 125 Q HA -0.162 4.183 4.340 0.008 0.000 0.203 125 Q C 1.450 177.430 176.000 -0.034 0.000 0.976 125 Q CA 1.772 57.550 55.803 -0.042 0.000 0.858 125 Q CB -0.162 28.555 28.738 -0.034 0.000 0.907 125 Q HN 0.886 nan 8.270 nan 0.000 0.433 126 E N 0.542 120.725 120.200 -0.029 0.000 2.268 126 E HA -0.140 4.214 4.350 0.008 0.000 0.195 126 E C 0.477 177.063 176.600 -0.024 0.000 0.995 126 E CA 0.935 57.316 56.400 -0.030 0.000 0.836 126 E CB 0.164 29.845 29.700 -0.031 0.000 0.763 126 E HN 0.421 nan 8.360 nan 0.000 0.491 127 E N 0.257 120.450 120.200 -0.012 0.000 2.394 127 E HA 0.080 4.435 4.350 0.008 0.000 0.191 127 E C -0.389 176.293 176.600 0.137 0.000 1.044 127 E CA -0.084 56.327 56.400 0.018 0.000 0.939 127 E CB 0.375 30.051 29.700 -0.040 0.000 1.089 127 E HN -0.015 nan 8.360 nan 0.000 0.456 128 T N 2.209 116.792 114.554 0.049 0.000 2.908 128 T HA 0.126 4.481 4.350 0.008 0.000 0.301 128 T C 0.409 175.035 174.700 -0.124 0.000 1.019 128 T CA -0.213 61.877 62.100 -0.017 0.000 1.152 128 T CB 0.634 69.439 68.868 -0.105 0.000 0.966 128 T HN 0.228 nan 8.240 nan 0.000 0.540 129 A N 6.588 129.144 122.820 -0.441 0.000 2.565 129 A HA 0.317 4.642 4.320 0.008 0.000 0.237 129 A C -1.610 175.552 177.584 -0.703 0.000 1.053 129 A CA -0.903 50.610 52.037 -0.873 0.000 0.755 129 A CB -0.289 17.469 19.000 -2.070 0.000 0.980 129 A HN 0.607 nan 8.150 nan 0.000 0.506 130 P HA 0.408 nan 4.420 nan 0.000 0.284 130 P C -0.544 176.727 177.300 -0.048 0.000 1.253 130 P CA -0.066 62.867 63.100 -0.278 0.000 0.800 130 P CB 1.445 33.143 31.700 -0.004 0.000 0.961 131 S N -0.013 115.745 115.700 0.097 0.000 2.643 131 S HA 0.262 4.737 4.470 0.008 0.000 0.270 131 S C 0.963 175.585 174.600 0.037 0.000 1.166 131 S CA -0.024 58.213 58.200 0.063 0.000 0.815 131 S CB 0.605 63.845 63.200 0.068 0.000 1.139 131 S HN 0.381 nan 8.310 nan 0.000 0.472 132 S N 0.389 116.063 115.700 -0.043 0.000 2.500 132 S HA -0.065 4.410 4.470 0.008 0.000 0.239 132 S C 1.312 175.811 174.600 -0.168 0.000 0.989 132 S CA 0.305 58.454 58.200 -0.086 0.000 0.951 132 S CB -0.518 62.624 63.200 -0.096 0.000 0.759 132 S HN 0.620 nan 8.310 nan 0.000 0.523 133 R N -0.113 120.220 120.500 -0.279 0.000 2.307 133 R HA 0.230 4.575 4.340 0.008 0.000 0.199 133 R C -0.495 175.338 176.300 -0.778 0.000 1.000 133 R CA 0.172 55.907 56.100 -0.610 0.000 1.023 133 R CB -0.453 29.333 30.300 -0.856 0.000 0.908 133 R HN 0.597 nan 8.270 nan 0.000 0.473 134 W N -0.216 121.038 121.300 -0.075 0.000 2.992 134 W HA 0.456 5.121 4.660 0.008 0.000 0.342 134 W C -0.004 176.520 176.519 0.009 0.000 1.176 134 W CA -0.864 56.470 57.345 -0.017 0.000 1.118 134 W CB 0.796 30.263 29.460 0.011 0.000 1.457 134 W HN -0.486 nan 8.180 nan 0.000 0.573 135 K N 1.214 121.808 120.400 0.324 0.000 2.316 135 K HA 0.280 4.604 4.320 0.008 0.000 0.251 135 K C -1.057 175.649 176.600 0.176 0.000 0.934 135 K CA -1.139 55.233 56.287 0.140 0.000 0.802 135 K CB 2.129 34.650 32.500 0.035 0.000 1.171 135 K HN 0.571 nan 8.250 nan 0.000 0.426 136 E N 1.941 122.193 120.200 0.086 0.000 2.259 136 E HA 0.161 4.516 4.350 0.008 0.000 0.281 136 E C -0.658 175.877 176.600 -0.108 0.000 1.037 136 E CA -0.493 55.861 56.400 -0.076 0.000 0.854 136 E CB 0.911 30.650 29.700 0.065 0.000 1.051 136 E HN 0.142 nan 8.360 nan 0.000 0.409 137 V N 5.196 124.942 119.914 -0.280 0.000 2.530 137 V HA 0.189 4.313 4.120 0.008 0.000 0.282 137 V C 0.172 176.056 176.094 -0.350 0.000 1.048 137 V CA 0.125 62.294 62.300 -0.218 0.000 0.997 137 V CB 1.094 32.837 31.823 -0.133 0.000 0.987 137 V HN 0.623 nan 8.190 nan 0.000 0.477 138 K N 2.955 123.157 120.400 -0.329 0.000 2.482 138 K HA 0.444 4.769 4.320 0.008 0.000 0.251 138 K C -0.018 176.563 176.600 -0.032 0.000 0.936 138 K CA -0.688 55.374 56.287 -0.376 0.000 0.791 138 K CB 1.333 33.587 32.500 -0.409 0.000 1.213 138 K HN 0.311 nan 8.250 nan 0.000 0.428 139 F N 1.257 121.250 119.950 0.073 0.000 2.084 139 F HA 0.026 4.559 4.527 0.010 0.000 0.296 139 F C 0.562 176.482 175.800 0.199 0.000 1.111 139 F CA 0.767 58.839 58.000 0.120 0.000 1.224 139 F CB -0.163 38.884 39.000 0.079 0.000 0.991 139 F HN 0.470 nan 8.300 nan 0.000 0.471 140 E N 0.531 120.961 120.200 0.383 0.000 2.175 140 E HA 0.132 4.487 4.350 0.008 0.000 0.278 140 E C 0.668 177.436 176.600 0.280 0.000 0.969 140 E CA -0.335 56.244 56.400 0.299 0.000 0.796 140 E CB 1.897 31.711 29.700 0.190 0.000 1.104 140 E HN 0.072 nan 8.360 nan 0.000 0.395 141 K N 2.353 122.846 120.400 0.155 0.000 2.366 141 K HA -0.045 4.280 4.320 0.008 0.000 0.198 141 K C 1.043 177.467 176.600 -0.292 0.000 1.044 141 K CA 0.910 56.963 56.287 -0.390 0.000 0.973 141 K CB -0.137 32.059 32.500 -0.506 0.000 0.767 141 K HN 0.849 nan 8.250 nan 0.000 0.475 142 G N 0.148 108.866 108.800 -0.137 0.000 2.212 142 G HA2 -0.299 3.666 3.960 0.008 0.000 0.267 142 G HA3 -0.299 3.666 3.960 0.008 0.000 0.267 142 G C 0.019 174.817 174.900 -0.171 0.000 1.002 142 G CA 0.653 45.680 45.100 -0.122 0.000 0.729 142 G HN 0.712 nan 8.290 nan 0.000 0.517 143 A N -1.568 121.095 122.820 -0.261 0.000 2.564 143 A HA 0.819 5.143 4.320 0.008 0.000 0.291 143 A C -2.983 174.382 177.584 -0.365 0.000 1.102 143 A CA -0.793 51.096 52.037 -0.247 0.000 0.660 143 A CB 0.486 19.378 19.000 -0.181 0.000 1.283 143 A HN 0.128 nan 8.150 nan 0.000 0.430 144 P HA 0.347 nan 4.420 nan 0.000 0.263 144 P C -0.680 176.527 177.300 -0.155 0.000 1.195 144 P CA 0.446 63.388 63.100 -0.263 0.000 0.762 144 P CB -0.128 31.503 31.700 -0.115 0.000 0.799 145 F N 0.959 120.920 119.950 0.019 0.000 2.485 145 F HA 0.321 4.853 4.527 0.008 0.000 0.327 145 F C 1.387 177.247 175.800 0.100 0.000 1.203 145 F CA 0.082 58.126 58.000 0.074 0.000 1.295 145 F CB 0.161 39.217 39.000 0.093 0.000 1.191 145 F HN 0.130 nan 8.300 nan 0.000 0.588 146 S N 1.737 117.673 115.700 0.393 0.000 2.677 146 S HA 0.427 4.901 4.470 0.008 0.000 0.283 146 S C -0.040 174.766 174.600 0.343 0.000 1.159 146 S CA -0.749 57.618 58.200 0.279 0.000 1.001 146 S CB 0.508 63.833 63.200 0.209 0.000 1.032 146 S HN 0.616 nan 8.310 nan 0.000 0.487 147 L N 3.976 125.358 121.223 0.264 0.000 2.737 147 L HA 0.151 4.496 4.340 0.008 0.000 0.246 147 L C 0.502 177.586 176.870 0.357 0.000 1.153 147 L CA 0.361 55.385 54.840 0.307 0.000 0.920 147 L CB -0.818 41.268 42.059 0.044 0.000 1.090 147 L HN 0.798 nan 8.230 nan 0.000 0.430 148 T N -2.435 112.273 114.554 0.257 0.000 3.583 148 T HA 0.287 4.642 4.350 0.008 0.000 0.266 148 T C -2.324 172.427 174.700 0.086 0.000 1.296 148 T CA -1.385 60.806 62.100 0.152 0.000 1.668 148 T CB 0.461 69.391 68.868 0.104 0.000 0.832 148 T HN -0.110 nan 8.240 nan 0.000 0.649 149 P HA 0.088 nan 4.420 nan 0.000 0.267 149 P C -0.653 176.597 177.300 -0.084 0.000 1.195 149 P CA 0.052 63.095 63.100 -0.096 0.000 0.773 149 P CB 0.716 32.069 31.700 -0.577 0.000 0.837 150 D N 1.222 121.607 120.400 -0.024 0.000 2.411 150 D HA 0.056 4.701 4.640 0.008 0.000 0.225 150 D C 1.408 177.673 176.300 -0.059 0.000 1.156 150 D CA -0.124 53.869 54.000 -0.012 0.000 0.874 150 D CB 0.293 41.122 40.800 0.049 0.000 1.034 150 D HN 0.307 nan 8.370 nan 0.000 0.502 151 T N 0.461 114.962 114.554 -0.089 0.000 3.051 151 T HA -0.079 4.276 4.350 0.008 0.000 0.269 151 T C 1.177 175.841 174.700 -0.060 0.000 1.127 151 T CA 0.883 62.924 62.100 -0.099 0.000 1.107 151 T CB 0.004 68.824 68.868 -0.081 0.000 0.898 151 T HN 0.387 nan 8.240 nan 0.000 0.517 152 E N 1.370 121.546 120.200 -0.041 0.000 2.250 152 E HA 0.056 4.411 4.350 0.008 0.000 0.192 152 E C 0.531 177.103 176.600 -0.046 0.000 0.986 152 E CA 0.403 56.781 56.400 -0.037 0.000 0.849 152 E CB -0.000 29.687 29.700 -0.022 0.000 0.797 152 E HN 0.838 nan 8.360 nan 0.000 0.482 153 D N 0.384 120.765 120.400 -0.031 0.000 2.372 153 D HA -0.051 4.594 4.640 0.008 0.000 0.243 153 D C 0.311 176.521 176.300 -0.150 0.000 1.297 153 D CA -0.095 53.875 54.000 -0.050 0.000 0.958 153 D CB 0.395 41.227 40.800 0.053 0.000 1.114 153 D HN -0.258 nan 8.370 nan 0.000 0.496 154 D N -1.440 118.753 120.400 -0.344 0.000 2.358 154 D HA 0.073 4.718 4.640 0.008 0.000 0.224 154 D C -0.480 175.417 176.300 -0.671 0.000 1.123 154 D CA 0.142 53.833 54.000 -0.515 0.000 0.833 154 D CB -0.098 40.315 40.800 -0.646 0.000 0.946 154 D HN 0.294 nan 8.370 nan 0.000 0.505 155 Y N -0.788 119.462 120.300 -0.084 0.000 2.605 155 Y HA 0.515 5.069 4.550 0.007 0.000 0.343 155 Y C -0.057 175.667 175.900 -0.293 0.000 1.036 155 Y CA -1.245 56.708 58.100 -0.245 0.000 1.065 155 Y CB 1.755 39.978 38.460 -0.395 0.000 1.288 155 Y HN -0.410 nan 8.280 nan 0.000 0.481 156 V N 1.915 121.700 119.914 -0.215 0.000 2.569 156 V HA 0.364 4.489 4.120 0.008 0.000 0.301 156 V C -1.597 174.395 176.094 -0.171 0.000 1.044 156 V CA -1.185 61.049 62.300 -0.110 0.000 0.874 156 V CB 1.419 33.227 31.823 -0.024 0.000 1.002 156 V HN 0.585 nan 8.190 nan 0.000 0.424 157 Y N 4.515 125.058 120.300 0.404 0.000 2.328 157 Y HA 0.400 4.953 4.550 0.005 0.000 0.337 157 Y C 1.221 177.344 175.900 0.371 0.000 1.008 157 Y CA -0.860 57.455 58.100 0.358 0.000 1.129 157 Y CB 1.640 40.313 38.460 0.355 0.000 1.185 157 Y HN 0.493 nan 8.280 nan 0.000 0.476 158 M N 1.463 121.305 119.600 0.404 0.000 2.123 158 M HA -0.130 4.355 4.480 0.008 0.000 0.263 158 M C 1.715 178.064 176.300 0.083 0.000 1.069 158 M CA 1.267 56.737 55.300 0.283 0.000 1.133 158 M CB -0.764 32.028 32.600 0.319 0.000 1.356 158 M HN 0.803 nan 8.290 nan 0.000 0.415 159 D N 0.035 120.514 120.400 0.132 0.000 2.218 159 D HA -0.229 4.415 4.640 0.008 0.000 0.204 159 D C 1.672 177.750 176.300 -0.370 0.000 0.976 159 D CA 1.312 55.294 54.000 -0.030 0.000 0.853 159 D CB -0.608 40.305 40.800 0.188 0.000 0.939 159 D HN 0.568 nan 8.370 nan 0.000 0.481 160 E N -1.262 118.802 120.200 -0.227 0.000 2.216 160 E HA -0.133 4.222 4.350 0.008 0.000 0.192 160 E C 1.708 177.982 176.600 -0.543 0.000 0.988 160 E CA 0.113 56.170 56.400 -0.572 0.000 0.834 160 E CB -0.212 29.675 29.700 0.312 0.000 0.772 160 E HN 0.182 nan 8.360 nan 0.000 0.479 161 F N 1.303 120.735 119.950 -0.862 0.000 2.102 161 F HA -0.157 4.374 4.527 0.007 0.000 0.298 161 F C 1.979 177.293 175.800 -0.810 0.000 1.105 161 F CA 1.021 58.088 58.000 -1.555 0.000 1.239 161 F CB -0.810 37.384 39.000 -1.342 0.000 0.991 161 F HN -0.128 nan 8.300 nan 0.000 0.474 162 V N 1.283 120.823 119.914 -0.623 0.000 2.332 162 V HA -0.342 3.783 4.120 0.008 0.000 0.248 162 V C 2.573 178.453 176.094 -0.357 0.000 1.055 162 V CA 2.101 64.044 62.300 -0.594 0.000 1.038 162 V CB -1.009 30.430 31.823 -0.640 0.000 0.651 162 V HN 0.478 nan 8.190 nan 0.000 0.450 163 N N -0.186 118.251 118.700 -0.438 0.000 2.036 163 N HA -0.289 4.456 4.740 0.008 0.000 0.195 163 N C 2.029 177.450 175.510 -0.147 0.000 1.037 163 N CA 2.376 55.217 53.050 -0.349 0.000 0.855 163 N CB -0.354 37.691 38.487 -0.737 0.000 1.033 163 N HN 0.604 nan 8.380 nan 0.000 0.423 164 Y N 1.372 121.525 120.300 -0.244 0.000 2.181 164 Y HA -0.213 4.341 4.550 0.007 0.000 0.284 164 Y C 2.342 178.220 175.900 -0.037 0.000 1.179 164 Y CA 1.584 59.648 58.100 -0.060 0.000 1.179 164 Y CB -0.158 38.311 38.460 0.015 0.000 0.973 164 Y HN 0.105 nan 8.280 nan 0.000 0.519 165 L N -1.697 119.628 121.223 0.170 0.000 2.022 165 L HA -0.178 4.167 4.340 0.008 0.000 0.204 165 L C 2.326 179.269 176.870 0.121 0.000 1.076 165 L CA 0.932 55.883 54.840 0.185 0.000 0.749 165 L CB -0.971 41.161 42.059 0.122 0.000 0.903 165 L HN -0.038 nan 8.230 nan 0.000 0.439 166 V N 1.045 120.998 119.914 0.066 0.000 2.636 166 V HA -0.336 3.789 4.120 0.008 0.000 0.258 166 V C 2.319 178.438 176.094 0.041 0.000 1.092 166 V CA 1.952 64.296 62.300 0.074 0.000 1.110 166 V CB -0.886 30.957 31.823 0.034 0.000 0.685 166 V HN 0.550 nan 8.190 nan 0.000 0.481 167 N N 0.693 119.380 118.700 -0.021 0.000 2.132 167 N HA -0.177 4.568 4.740 0.008 0.000 0.187 167 N C 2.045 177.490 175.510 -0.109 0.000 1.038 167 N CA 1.826 54.834 53.050 -0.070 0.000 0.846 167 N CB -0.120 38.285 38.487 -0.137 0.000 1.012 167 N HN 0.497 nan 8.380 nan 0.000 0.429 168 K N -0.768 119.508 120.400 -0.208 0.000 2.103 168 K HA -0.161 4.164 4.320 0.008 0.000 0.207 168 K C 0.880 177.264 176.600 -0.360 0.000 1.048 168 K CA 1.440 57.510 56.287 -0.362 0.000 0.930 168 K CB -0.041 32.115 32.500 -0.573 0.000 0.716 168 K HN 0.297 nan 8.250 nan 0.000 0.444 169 Y N -0.728 119.610 120.300 0.064 0.000 2.445 169 Y HA 0.307 4.861 4.550 0.008 0.000 0.247 169 Y C 0.751 176.688 175.900 0.062 0.000 1.129 169 Y CA 0.145 58.297 58.100 0.087 0.000 1.251 169 Y CB 1.180 39.736 38.460 0.161 0.000 1.176 169 Y HN 0.249 nan 8.280 nan 0.000 0.522 170 G N 1.397 110.295 108.800 0.164 0.000 2.756 170 G HA2 -0.251 3.713 3.960 0.008 0.000 0.678 170 G HA3 -0.251 3.713 3.960 0.008 0.000 0.678 170 G C -0.385 174.596 174.900 0.135 0.000 1.349 170 G CA -0.527 44.646 45.100 0.121 0.000 0.847 170 G HN 0.531 nan 8.290 nan 0.000 0.548 171 N N -0.569 118.208 118.700 0.127 0.000 2.374 171 N HA 0.641 5.386 4.740 0.008 0.000 0.284 171 N C 1.822 177.404 175.510 0.120 0.000 1.280 171 N CA 0.838 53.977 53.050 0.149 0.000 0.963 171 N CB 0.346 38.964 38.487 0.217 0.000 1.141 171 N HN 1.587 nan 8.380 nan 0.000 0.565 172 A N -1.094 121.813 122.820 0.145 0.000 2.121 172 A HA -0.097 4.228 4.320 0.008 0.000 0.218 172 A C 1.989 179.574 177.584 0.002 0.000 1.154 172 A CA 1.537 53.609 52.037 0.058 0.000 0.679 172 A CB -1.308 17.750 19.000 0.096 0.000 0.795 172 A HN 0.755 nan 8.150 nan 0.000 0.458 173 S N -0.475 115.214 115.700 -0.019 0.000 2.458 173 S HA 0.004 4.478 4.470 0.008 0.000 0.223 173 S C 1.208 175.745 174.600 -0.104 0.000 1.019 173 S CA 0.724 58.798 58.200 -0.211 0.000 0.937 173 S CB -1.128 61.711 63.200 -0.601 0.000 0.788 173 S HN 0.707 nan 8.310 nan 0.000 0.511 174 T N 0.409 114.947 114.554 -0.026 0.000 2.898 174 T HA 0.375 4.729 4.350 0.008 0.000 0.301 174 T C -1.762 172.939 174.700 0.003 0.000 1.049 174 T CA -1.219 60.882 62.100 0.002 0.000 1.095 174 T CB 0.584 69.480 68.868 0.046 0.000 0.976 174 T HN -0.063 nan 8.240 nan 0.000 0.539 175 P HA -0.107 nan 4.420 nan 0.000 0.212 175 P C 1.701 179.010 177.300 0.015 0.000 1.178 175 P CA 1.742 64.846 63.100 0.005 0.000 0.915 175 P CB -0.364 31.340 31.700 0.007 0.000 0.788 176 T N -3.478 111.103 114.554 0.045 0.000 3.163 176 T HA 0.142 4.497 4.350 0.008 0.000 0.260 176 T C 1.114 175.914 174.700 0.166 0.000 1.156 176 T CA 0.205 62.347 62.100 0.069 0.000 1.072 176 T CB -1.213 67.733 68.868 0.129 0.000 0.937 176 T HN 0.100 nan 8.240 nan 0.000 0.528 177 G N 0.876 109.747 108.800 0.118 0.000 2.606 177 G HA2 0.542 4.506 3.960 0.008 0.000 0.252 177 G HA3 0.542 4.506 3.960 0.008 0.000 0.252 177 G C -0.374 174.487 174.900 -0.064 0.000 1.206 177 G CA -0.965 44.190 45.100 0.091 0.000 0.861 177 G HN 0.540 nan 8.290 nan 0.000 0.561 178 I N 1.153 121.586 120.570 -0.230 0.000 2.301 178 I HA 0.109 4.284 4.170 0.008 0.000 0.292 178 I C 1.145 177.004 176.117 -0.431 0.000 1.046 178 I CA -0.241 60.768 61.300 -0.485 0.000 1.282 178 I CB 1.512 39.145 38.000 -0.612 0.000 1.409 178 I HN 0.635 nan 8.210 nan 0.000 0.484 179 K N 4.219 124.309 120.400 -0.516 0.000 2.103 179 K HA 0.060 4.385 4.320 0.008 0.000 0.204 179 K C 0.991 177.393 176.600 -0.330 0.000 1.052 179 K CA 0.471 56.430 56.287 -0.547 0.000 0.945 179 K CB 0.106 31.934 32.500 -1.121 0.000 0.722 179 K HN 0.755 nan 8.250 nan 0.000 0.443 180 G N -0.391 108.250 108.800 -0.265 0.000 2.519 180 G HA2 0.537 4.502 3.960 0.008 0.000 0.307 180 G HA3 0.537 4.502 3.960 0.008 0.000 0.307 180 G C -1.682 172.938 174.900 -0.466 0.000 1.266 180 G CA -0.475 44.631 45.100 0.009 0.000 0.970 180 G HN -0.034 nan 8.290 nan 0.000 0.481 181 Y N -0.123 120.247 120.300 0.116 0.000 2.406 181 Y HA 0.639 5.195 4.550 0.009 0.000 0.340 181 Y C 0.361 176.312 175.900 0.086 0.000 0.975 181 Y CA -0.892 57.222 58.100 0.023 0.000 1.056 181 Y CB 2.711 41.169 38.460 -0.004 0.000 1.210 181 Y HN 0.569 nan 8.280 nan 0.000 0.448 182 S N 2.948 118.752 115.700 0.173 0.000 2.549 182 S HA 0.601 5.075 4.470 0.008 0.000 0.297 182 S C -0.462 174.243 174.600 0.175 0.000 1.115 182 S CA -0.631 57.666 58.200 0.163 0.000 1.059 182 S CB 0.421 63.657 63.200 0.059 0.000 1.046 182 S HN 0.581 nan 8.310 nan 0.000 0.506 183 I N 4.635 125.309 120.570 0.174 0.000 2.213 183 I HA 0.162 4.336 4.170 0.008 0.000 0.295 183 I C 0.782 177.026 176.117 0.212 0.000 1.172 183 I CA 0.175 61.575 61.300 0.166 0.000 1.443 183 I CB -0.956 37.138 38.000 0.157 0.000 1.491 183 I HN 0.812 nan 8.210 nan 0.000 0.652 184 D N 3.335 123.875 120.400 0.235 0.000 3.496 184 D HA -0.285 4.360 4.640 0.008 0.000 0.238 184 D C -0.459 175.982 176.300 0.236 0.000 1.707 184 D CA 0.828 55.006 54.000 0.296 0.000 1.150 184 D CB -0.049 41.070 40.800 0.531 0.000 0.759 184 D HN 0.551 nan 8.370 nan 0.000 0.936 185 N N 0.134 119.013 118.700 0.299 0.000 2.425 185 N HA 0.269 5.014 4.740 0.008 0.000 0.289 185 N C -1.505 174.091 175.510 0.144 0.000 1.074 185 N CA -0.050 53.127 53.050 0.211 0.000 0.905 185 N CB 1.032 39.650 38.487 0.219 0.000 1.586 185 N HN 0.393 nan 8.380 nan 0.000 0.490 186 Q N 1.869 121.674 119.800 0.008 0.000 2.391 186 Q HA -0.160 4.185 4.340 0.008 0.000 0.366 186 Q C -1.776 173.954 176.000 -0.450 0.000 1.305 186 Q CA 0.419 56.165 55.803 -0.096 0.000 1.123 186 Q CB -0.514 28.280 28.738 0.093 0.000 1.259 186 Q HN 0.614 nan 8.270 nan 0.000 0.307 187 P HA -0.193 nan 4.420 nan 0.000 0.217 187 P C 1.099 177.777 177.300 -1.036 0.000 1.151 187 P CA 1.744 63.649 63.100 -1.993 0.000 0.828 187 P CB 0.083 30.669 31.700 -1.856 0.000 0.788 188 A N -0.102 122.377 122.820 -0.568 0.000 2.131 188 A HA -0.076 4.249 4.320 0.008 0.000 0.220 188 A C 2.103 179.563 177.584 -0.207 0.000 1.158 188 A CA 1.077 52.921 52.037 -0.323 0.000 0.665 188 A CB -1.292 17.591 19.000 -0.194 0.000 0.795 188 A HN 0.215 nan 8.150 nan 0.000 0.460 189 L N -2.169 118.928 121.223 -0.210 0.000 2.857 189 L HA 0.085 4.430 4.340 0.008 0.000 0.249 189 L C 1.460 178.382 176.870 0.087 0.000 1.172 189 L CA -0.495 54.286 54.840 -0.099 0.000 0.980 189 L CB -0.112 41.839 42.059 -0.181 0.000 1.299 189 L HN 0.466 nan 8.230 nan 0.000 0.535 190 W N 1.212 122.486 121.300 -0.044 0.000 2.335 190 W HA -0.190 4.474 4.660 0.008 0.000 0.311 190 W C 2.718 179.262 176.519 0.042 0.000 1.213 190 W CA 1.544 58.884 57.345 -0.009 0.000 1.274 190 W CB -1.084 28.261 29.460 -0.192 0.000 1.148 190 W HN 0.307 nan 8.180 nan 0.000 0.498 191 S N -1.519 114.365 115.700 0.305 0.000 2.603 191 S HA -0.154 4.321 4.470 0.008 0.000 0.229 191 S C 1.404 176.101 174.600 0.161 0.000 0.972 191 S CA 1.502 59.838 58.200 0.226 0.000 0.935 191 S CB -0.523 62.801 63.200 0.206 0.000 0.769 191 S HN 0.424 nan 8.310 nan 0.000 0.536 192 H N 0.540 119.618 119.070 0.013 0.000 2.594 192 H HA 0.318 4.879 4.556 0.008 0.000 0.274 192 H C 1.671 176.953 175.328 -0.076 0.000 0.982 192 H CA 1.483 57.497 56.048 -0.056 0.000 1.228 192 H CB 0.008 29.690 29.762 -0.133 0.000 1.447 192 H HN 0.305 nan 8.280 nan 0.000 0.485 193 T N -0.218 114.190 114.554 -0.245 0.000 3.031 193 T HA 0.075 4.429 4.350 0.008 0.000 0.254 193 T C 0.051 174.464 174.700 -0.477 0.000 1.060 193 T CA 0.482 62.299 62.100 -0.471 0.000 1.135 193 T CB 0.116 68.676 68.868 -0.514 0.000 0.896 193 T HN 0.412 nan 8.240 nan 0.000 0.472 194 H N 0.789 119.903 119.070 0.072 0.000 2.535 194 H HA 0.238 4.799 4.556 0.008 0.000 0.232 194 H C -1.921 173.403 175.328 -0.006 0.000 1.405 194 H CA -1.894 54.187 56.048 0.056 0.000 1.224 194 H CB 0.739 30.511 29.762 0.017 0.000 1.763 194 H HN 0.243 nan 8.280 nan 0.000 0.529 195 P HA -0.128 nan 4.420 nan 0.000 0.222 195 P C 1.262 178.496 177.300 -0.109 0.000 1.147 195 P CA 0.746 63.841 63.100 -0.009 0.000 0.790 195 P CB 0.410 32.100 31.700 -0.016 0.000 0.780 196 R N -0.684 119.720 120.500 -0.160 0.000 2.313 196 R HA 0.234 4.579 4.340 0.008 0.000 0.199 196 R C 1.886 177.950 176.300 -0.394 0.000 0.958 196 R CA 0.280 56.285 56.100 -0.157 0.000 1.047 196 R CB -0.343 29.963 30.300 0.011 0.000 0.955 196 R HN 0.392 nan 8.270 nan 0.000 0.481 197 I N -1.876 118.448 120.570 -0.410 0.000 4.338 197 I HA 0.049 4.224 4.170 0.008 0.000 0.315 197 I C 0.536 176.481 176.117 -0.287 0.000 1.262 197 I CA 0.117 61.038 61.300 -0.631 0.000 1.298 197 I CB 0.612 38.276 38.000 -0.559 0.000 1.257 197 I HN 0.070 nan 8.210 nan 0.000 0.444 198 H N 2.586 121.520 119.070 -0.226 0.000 2.643 198 H HA 0.199 4.759 4.556 0.008 0.000 0.229 198 H C -2.257 173.059 175.328 -0.021 0.000 1.410 198 H CA -1.157 54.825 56.048 -0.111 0.000 1.458 198 H CB 1.220 30.909 29.762 -0.122 0.000 1.792 198 H HN -0.068 nan 8.280 nan 0.000 0.563 199 P HA -0.124 nan 4.420 nan 0.000 0.217 199 P C 0.105 177.428 177.300 0.039 0.000 1.148 199 P CA 0.860 63.957 63.100 -0.005 0.000 0.828 199 P CB 0.696 32.353 31.700 -0.073 0.000 0.783 200 D N 0.826 121.225 120.400 -0.002 0.000 2.283 200 D HA 0.110 4.755 4.640 0.008 0.000 0.248 200 D C 0.331 176.763 176.300 0.221 0.000 1.072 200 D CA -0.292 53.735 54.000 0.044 0.000 0.929 200 D CB 0.431 41.205 40.800 -0.043 0.000 1.182 200 D HN -0.021 nan 8.370 nan 0.000 0.433 201 N N 0.734 119.526 118.700 0.154 0.000 2.452 201 N HA 0.022 4.767 4.740 0.008 0.000 0.266 201 N C 0.097 175.729 175.510 0.203 0.000 1.175 201 N CA -0.155 52.985 53.050 0.149 0.000 0.945 201 N CB 1.045 39.561 38.487 0.049 0.000 1.063 201 N HN 0.186 nan 8.380 nan 0.000 0.472 202 V N 2.793 122.847 119.914 0.233 0.000 2.928 202 V HA -0.016 4.108 4.120 0.008 0.000 0.307 202 V C 0.706 176.838 176.094 0.064 0.000 1.105 202 V CA 0.366 62.797 62.300 0.218 0.000 1.223 202 V CB 0.429 32.244 31.823 -0.012 0.000 0.930 202 V HN 0.884 nan 8.190 nan 0.000 0.499 203 T N 3.583 118.197 114.554 0.100 0.000 2.945 203 T HA 0.690 5.044 4.350 0.008 0.000 0.286 203 T C 0.989 175.710 174.700 0.035 0.000 1.025 203 T CA -0.184 61.946 62.100 0.050 0.000 1.039 203 T CB 1.718 70.645 68.868 0.097 0.000 1.068 203 T HN 1.084 nan 8.240 nan 0.000 0.497 204 A N 1.577 124.402 122.820 0.007 0.000 1.908 204 A HA -0.088 4.237 4.320 0.008 0.000 0.218 204 A C 2.273 180.018 177.584 0.268 0.000 1.181 204 A CA 1.578 53.656 52.037 0.068 0.000 0.627 204 A CB -0.835 18.123 19.000 -0.071 0.000 0.818 204 A HN 0.928 nan 8.150 nan 0.000 0.445 205 K N -0.618 119.924 120.400 0.236 0.000 2.026 205 K HA -0.193 4.131 4.320 0.008 0.000 0.208 205 K C 2.189 178.926 176.600 0.229 0.000 1.048 205 K CA 1.524 57.965 56.287 0.256 0.000 0.929 205 K CB -0.225 32.393 32.500 0.196 0.000 0.713 205 K HN 0.760 nan 8.250 nan 0.000 0.439 206 E N 1.256 121.579 120.200 0.205 0.000 2.058 206 E HA -0.251 4.103 4.350 0.008 0.000 0.194 206 E C 2.098 178.856 176.600 0.263 0.000 0.997 206 E CA 1.121 57.657 56.400 0.226 0.000 0.801 206 E CB -0.069 29.780 29.700 0.249 0.000 0.746 206 E HN 0.110 nan 8.360 nan 0.000 0.450 207 L N 1.119 122.490 121.223 0.246 0.000 1.994 207 L HA -0.191 4.154 4.340 0.008 0.000 0.208 207 L C 2.328 179.384 176.870 0.310 0.000 1.071 207 L CA 1.609 56.604 54.840 0.258 0.000 0.745 207 L CB -0.615 41.548 42.059 0.174 0.000 0.892 207 L HN 0.298 nan 8.230 nan 0.000 0.431 208 I N -0.168 120.604 120.570 0.337 0.000 2.208 208 I HA -0.274 3.901 4.170 0.008 0.000 0.245 208 I C 2.557 178.782 176.117 0.180 0.000 1.097 208 I CA 1.615 63.067 61.300 0.254 0.000 1.363 208 I CB -1.503 36.639 38.000 0.235 0.000 1.051 208 I HN 0.430 nan 8.210 nan 0.000 0.413 209 E N 1.810 122.128 120.200 0.198 0.000 2.038 209 E HA -0.223 4.132 4.350 0.008 0.000 0.195 209 E C 2.150 178.879 176.600 0.214 0.000 1.000 209 E CA 1.773 58.278 56.400 0.176 0.000 0.803 209 E CB -0.163 29.641 29.700 0.172 0.000 0.750 209 E HN 0.367 nan 8.360 nan 0.000 0.448 210 K N -0.056 120.510 120.400 0.276 0.000 2.097 210 K HA -0.054 4.271 4.320 0.008 0.000 0.206 210 K C 2.413 179.146 176.600 0.222 0.000 1.049 210 K CA 1.212 57.728 56.287 0.383 0.000 0.933 210 K CB -0.127 32.645 32.500 0.454 0.000 0.717 210 K HN 0.042 nan 8.250 nan 0.000 0.442 211 S N 0.872 116.677 115.700 0.175 0.000 2.354 211 S HA -0.145 4.329 4.470 0.008 0.000 0.219 211 S C 2.148 176.749 174.600 0.003 0.000 1.035 211 S CA 1.528 59.780 58.200 0.086 0.000 1.037 211 S CB -0.381 62.911 63.200 0.153 0.000 0.956 211 S HN 0.042 nan 8.310 nan 0.000 0.428 212 V N 2.449 122.382 119.914 0.032 0.000 2.278 212 V HA -0.310 3.815 4.120 0.008 0.000 0.251 212 V C 2.630 178.734 176.094 0.018 0.000 1.062 212 V CA 1.928 64.236 62.300 0.014 0.000 1.038 212 V CB -1.472 30.367 31.823 0.028 0.000 0.646 212 V HN 0.563 nan 8.190 nan 0.000 0.447 213 A N -0.243 122.623 122.820 0.076 0.000 1.865 213 A HA -0.208 4.116 4.320 0.008 0.000 0.217 213 A C 2.185 179.721 177.584 -0.081 0.000 1.191 213 A CA 2.233 54.362 52.037 0.153 0.000 0.623 213 A CB -0.655 18.636 19.000 0.485 0.000 0.826 213 A HN 0.435 nan 8.150 nan 0.000 0.444 214 L N -0.148 120.754 121.223 -0.536 0.000 2.046 214 L HA -0.089 4.256 4.340 0.008 0.000 0.208 214 L C 2.667 179.354 176.870 -0.305 0.000 1.077 214 L CA 2.481 56.835 54.840 -0.809 0.000 0.747 214 L CB -0.937 40.536 42.059 -0.977 0.000 0.896 214 L HN 0.399 nan 8.230 nan 0.000 0.432 215 S N -0.788 114.814 115.700 -0.163 0.000 2.353 215 S HA -0.257 4.218 4.470 0.008 0.000 0.222 215 S C 2.096 176.665 174.600 -0.052 0.000 1.035 215 S CA 1.748 59.907 58.200 -0.070 0.000 1.025 215 S CB -0.174 63.010 63.200 -0.027 0.000 0.902 215 S HN 0.504 nan 8.310 nan 0.000 0.440 216 K N 0.846 121.226 120.400 -0.034 0.000 2.020 216 K HA -0.103 4.222 4.320 0.008 0.000 0.212 216 K C 2.468 179.069 176.600 0.001 0.000 1.050 216 K CA 1.336 57.619 56.287 -0.006 0.000 0.929 216 K CB -0.583 31.928 32.500 0.019 0.000 0.714 216 K HN 0.449 nan 8.250 nan 0.000 0.443 217 A N 0.987 123.813 122.820 0.009 0.000 1.903 217 A HA -0.190 4.135 4.320 0.008 0.000 0.219 217 A C 2.405 179.987 177.584 -0.003 0.000 1.191 217 A CA 1.966 54.032 52.037 0.048 0.000 0.638 217 A CB -0.806 18.254 19.000 0.100 0.000 0.823 217 A HN 0.125 nan 8.150 nan 0.000 0.451 218 V N -0.218 119.649 119.914 -0.078 0.000 2.346 218 V HA -0.167 3.958 4.120 0.008 0.000 0.244 218 V C 2.108 178.153 176.094 -0.080 0.000 1.037 218 V CA 2.055 64.272 62.300 -0.138 0.000 1.029 218 V CB -0.544 31.156 31.823 -0.206 0.000 0.663 218 V HN 0.527 nan 8.190 nan 0.000 0.454 219 K N -0.016 120.358 120.400 -0.043 0.000 2.574 219 K HA -0.063 4.261 4.320 0.008 0.000 0.193 219 K C 1.556 178.132 176.600 -0.040 0.000 1.035 219 K CA 0.606 56.874 56.287 -0.033 0.000 0.982 219 K CB -0.056 32.431 32.500 -0.022 0.000 0.795 219 K HN 0.415 nan 8.250 nan 0.000 0.491 220 K N -0.199 120.189 120.400 -0.019 0.000 2.355 220 K HA 0.079 4.404 4.320 0.008 0.000 0.198 220 K C 1.066 177.679 176.600 0.022 0.000 1.039 220 K CA 0.121 56.409 56.287 0.001 0.000 1.075 220 K CB 0.994 33.513 32.500 0.031 0.000 0.870 220 K HN -0.092 nan 8.250 nan 0.000 0.540 221 V N 0.414 120.329 119.914 0.002 0.000 3.661 221 V HA 0.058 4.183 4.120 0.008 0.000 0.271 221 V C -0.267 175.813 176.094 -0.023 0.000 1.315 221 V CA 0.343 62.645 62.300 0.005 0.000 1.072 221 V CB 0.511 32.291 31.823 -0.071 0.000 0.830 221 V HN 0.173 nan 8.190 nan 0.000 0.443 222 D N -0.692 119.684 120.400 -0.040 0.000 2.362 222 D HA 0.191 4.836 4.640 0.008 0.000 0.228 222 D C -2.447 173.801 176.300 -0.087 0.000 1.326 222 D CA -0.914 53.068 54.000 -0.030 0.000 0.927 222 D CB 1.969 42.807 40.800 0.063 0.000 1.501 222 D HN -0.025 nan 8.370 nan 0.000 0.519 223 P HA -0.094 nan 4.420 nan 0.000 0.219 223 P C 0.803 177.952 177.300 -0.252 0.000 1.146 223 P CA 0.993 63.905 63.100 -0.314 0.000 0.808 223 P CB 0.063 31.453 31.700 -0.516 0.000 0.779 224 Y N -0.869 119.453 120.300 0.037 0.000 2.544 224 Y HA 0.296 4.852 4.550 0.009 0.000 0.286 224 Y C 1.492 177.415 175.900 0.040 0.000 1.141 224 Y CA -0.822 57.297 58.100 0.031 0.000 1.299 224 Y CB -1.349 37.124 38.460 0.022 0.000 1.030 224 Y HN -0.160 nan 8.280 nan 0.000 0.543 225 A N 1.030 123.956 122.820 0.178 0.000 2.445 225 A HA 0.192 4.517 4.320 0.008 0.000 0.242 225 A C 0.196 177.885 177.584 0.175 0.000 1.075 225 A CA -0.371 51.778 52.037 0.187 0.000 0.777 225 A CB 0.077 19.265 19.000 0.313 0.000 1.013 225 A HN 0.367 nan 8.150 nan 0.000 0.493 226 E N 1.146 121.467 120.200 0.202 0.000 2.175 226 E HA 0.370 4.725 4.350 0.008 0.000 0.278 226 E C -0.942 175.861 176.600 0.339 0.000 0.969 226 E CA -0.594 55.934 56.400 0.213 0.000 0.796 226 E CB 1.407 31.261 29.700 0.256 0.000 1.104 226 E HN 0.421 nan 8.360 nan 0.000 0.395 227 I N 3.825 124.515 120.570 0.201 0.000 2.321 227 I HA 0.271 4.446 4.170 0.008 0.000 0.291 227 I C -0.444 175.798 176.117 0.210 0.000 0.998 227 I CA -0.453 61.003 61.300 0.260 0.000 1.227 227 I CB 0.081 38.159 38.000 0.129 0.000 1.368 227 I HN 0.402 nan 8.210 nan 0.000 0.466 228 F N 3.680 123.674 119.950 0.074 0.000 2.425 228 F HA 0.786 5.318 4.527 0.007 0.000 0.331 228 F C 0.826 176.660 175.800 0.058 0.000 1.085 228 F CA -0.720 57.308 58.000 0.048 0.000 1.028 228 F CB 2.032 41.056 39.000 0.040 0.000 1.177 228 F HN 0.484 nan 8.300 nan 0.000 0.487 229 G N 1.778 110.701 108.800 0.205 0.000 2.579 229 G HA2 0.485 4.450 3.960 0.008 0.000 0.292 229 G HA3 0.485 4.450 3.960 0.008 0.000 0.292 229 G C -3.070 171.789 174.900 -0.068 0.000 1.484 229 G CA -1.048 44.136 45.100 0.140 0.000 0.813 229 G HN 0.247 nan 8.290 nan 0.000 0.515 230 P HA 0.322 nan 4.420 nan 0.000 0.267 230 P C 0.733 177.883 177.300 -0.251 0.000 1.289 230 P CA 0.884 63.782 63.100 -0.336 0.000 0.866 230 P CB 1.147 32.474 31.700 -0.621 0.000 1.309 231 A N -0.711 121.937 122.820 -0.286 0.000 2.971 231 A HA -0.166 4.159 4.320 0.008 0.000 0.280 231 A C 0.024 177.335 177.584 -0.455 0.000 1.430 231 A CA 0.053 51.834 52.037 -0.426 0.000 0.749 231 A CB -2.532 16.337 19.000 -0.219 0.000 1.038 231 A HN 0.184 nan 8.150 nan 0.000 0.510 232 L N -0.025 120.989 121.223 -0.348 0.000 2.455 232 L HA 0.219 4.563 4.340 0.008 0.000 0.272 232 L C 1.815 178.703 176.870 0.029 0.000 1.174 232 L CA 0.166 54.913 54.840 -0.154 0.000 0.869 232 L CB 0.172 42.154 42.059 -0.128 0.000 1.130 232 L HN 0.733 nan 8.230 nan 0.000 0.474 233 Y N 2.397 122.747 120.300 0.082 0.000 2.181 233 Y HA 0.204 4.759 4.550 0.008 0.000 0.288 233 Y C 0.911 176.982 175.900 0.284 0.000 1.146 233 Y CA 0.599 58.843 58.100 0.239 0.000 1.164 233 Y CB -0.175 38.344 38.460 0.098 0.000 0.982 233 Y HN 0.507 nan 8.280 nan 0.000 0.515 234 G N -2.207 106.051 108.800 -0.903 0.000 2.548 234 G HA2 0.204 4.169 3.960 0.008 0.000 0.301 234 G HA3 0.204 4.169 3.960 0.008 0.000 0.301 234 G C -0.617 173.703 174.900 -0.967 0.000 1.349 234 G CA -0.432 44.213 45.100 -0.758 0.000 0.792 234 G HN 0.201 nan 8.290 nan 0.000 0.481 235 F N 1.360 120.741 119.950 -0.948 0.000 2.048 235 F HA -0.249 4.283 4.527 0.009 0.000 0.296 235 F C 2.945 178.571 175.800 -0.289 0.000 1.109 235 F CA 3.615 61.172 58.000 -0.737 0.000 1.214 235 F CB -0.386 38.375 39.000 -0.399 0.000 0.963 235 F HN 0.549 nan 8.300 nan 0.000 0.491 236 A N -0.123 122.677 122.820 -0.033 0.000 1.940 236 A HA -0.234 4.091 4.320 0.008 0.000 0.221 236 A C 2.363 179.787 177.584 -0.268 0.000 1.190 236 A CA 2.556 54.555 52.037 -0.063 0.000 0.647 236 A CB -1.664 17.373 19.000 0.061 0.000 0.821 236 A HN 0.601 nan 8.150 nan 0.000 0.457 237 A N -2.044 120.572 122.820 -0.340 0.000 2.014 237 A HA 0.080 4.405 4.320 0.008 0.000 0.218 237 A C 2.007 179.443 177.584 -0.246 0.000 1.163 237 A CA 1.297 53.152 52.037 -0.302 0.000 0.652 237 A CB -0.604 18.256 19.000 -0.234 0.000 0.808 237 A HN 0.553 nan 8.150 nan 0.000 0.449 238 Y N -0.075 119.909 120.300 -0.526 0.000 2.163 238 Y HA -0.130 4.425 4.550 0.008 0.000 0.288 238 Y C 2.413 177.949 175.900 -0.607 0.000 1.136 238 Y CA 1.141 58.875 58.100 -0.610 0.000 1.147 238 Y CB -0.797 37.254 38.460 -0.682 0.000 0.987 238 Y HN 0.571 nan 8.280 nan 0.000 0.509 239 E N -0.358 119.563 120.200 -0.465 0.000 2.033 239 E HA -0.118 4.237 4.350 0.008 0.000 0.189 239 E C 0.937 177.299 176.600 -0.397 0.000 0.979 239 E CA 1.899 58.100 56.400 -0.332 0.000 0.802 239 E CB 0.048 29.502 29.700 -0.411 0.000 0.763 239 E HN 0.394 nan 8.360 nan 0.000 0.449 240 T N -1.732 112.489 114.554 -0.555 0.000 3.399 240 T HA 0.190 4.545 4.350 0.008 0.000 0.305 240 T C 0.325 174.502 174.700 -0.872 0.000 0.983 240 T CA -0.145 61.382 62.100 -0.954 0.000 0.967 240 T CB 0.301 68.897 68.868 -0.455 0.000 1.186 240 T HN 0.185 nan 8.240 nan 0.000 0.504 241 L N 1.356 122.057 121.223 -0.870 0.000 3.762 241 L HA -0.205 4.140 4.340 0.008 0.000 0.460 241 L C 0.377 176.949 176.870 -0.496 0.000 1.255 241 L CA 1.612 55.911 54.840 -0.901 0.000 0.783 241 L CB -1.918 39.330 42.059 -1.353 0.000 1.600 241 L HN 0.917 nan 8.230 nan 0.000 0.862 242 Q N 0.783 120.386 119.800 -0.328 0.000 2.443 242 Q HA -0.227 4.118 4.340 0.008 0.000 0.337 242 Q C 0.650 176.550 176.000 -0.166 0.000 1.401 242 Q CA 1.247 56.947 55.803 -0.173 0.000 0.943 242 Q CB -1.290 27.393 28.738 -0.091 0.000 1.177 242 Q HN 1.127 nan 8.270 nan 0.000 0.394 243 S N -2.462 113.136 115.700 -0.169 0.000 3.706 243 S HA -0.202 4.273 4.470 0.008 0.000 0.363 243 S C 0.443 175.003 174.600 -0.066 0.000 0.999 243 S CA 0.439 58.592 58.200 -0.078 0.000 1.143 243 S CB -1.892 61.279 63.200 -0.050 0.000 0.902 243 S HN 1.364 nan 8.310 nan 0.000 0.476 244 A N 0.962 123.703 122.820 -0.131 0.000 2.587 244 A HA 0.303 4.628 4.320 0.008 0.000 0.233 244 A C -0.279 177.317 177.584 0.021 0.000 1.049 244 A CA -0.277 51.706 52.037 -0.091 0.000 0.754 244 A CB -0.025 18.878 19.000 -0.161 0.000 0.977 244 A HN 0.311 nan 8.150 nan 0.000 0.509 245 P HA -0.119 nan 4.420 nan 0.000 0.219 245 P C 0.427 177.767 177.300 0.066 0.000 1.146 245 P CA 1.713 64.838 63.100 0.042 0.000 0.808 245 P CB 0.136 31.858 31.700 0.036 0.000 0.779 246 D N -3.028 117.422 120.400 0.083 0.000 2.462 246 D HA -0.056 4.589 4.640 0.008 0.000 0.221 246 D C 1.349 177.732 176.300 0.138 0.000 1.173 246 D CA -0.482 53.575 54.000 0.094 0.000 0.831 246 D CB -1.250 39.603 40.800 0.088 0.000 1.001 246 D HN 0.316 nan 8.370 nan 0.000 0.499 247 W N 1.818 123.077 121.300 -0.068 0.000 2.402 247 W HA -0.063 4.601 4.660 0.007 0.000 0.286 247 W C 1.631 178.153 176.519 0.005 0.000 1.221 247 W CA 1.374 58.676 57.345 -0.073 0.000 1.257 247 W CB 0.091 29.505 29.460 -0.077 0.000 1.120 247 W HN 0.114 nan 8.180 nan 0.000 0.551 248 G N 0.644 109.451 108.800 0.011 0.000 2.491 248 G HA2 -0.419 3.546 3.960 0.008 0.000 0.218 248 G HA3 -0.419 3.546 3.960 0.008 0.000 0.218 248 G C 1.489 176.313 174.900 -0.127 0.000 1.180 248 G CA 2.432 47.485 45.100 -0.078 0.000 0.774 248 G HN 0.377 nan 8.290 nan 0.000 0.562 249 T N -0.907 113.612 114.554 -0.059 0.000 2.735 249 T HA -0.006 4.349 4.350 0.008 0.000 0.256 249 T C 2.089 176.761 174.700 -0.046 0.000 1.042 249 T CA 1.639 63.718 62.100 -0.034 0.000 1.147 249 T CB -0.260 68.620 68.868 0.020 0.000 0.865 249 T HN 0.198 nan 8.240 nan 0.000 0.421 250 E N 1.629 121.816 120.200 -0.021 0.000 2.085 250 E HA -0.026 4.328 4.350 0.008 0.000 0.194 250 E C 2.493 179.024 176.600 -0.114 0.000 0.994 250 E CA 1.448 57.889 56.400 0.069 0.000 0.801 250 E CB -1.148 28.589 29.700 0.062 0.000 0.743 250 E HN 0.711 nan 8.360 nan 0.000 0.453 251 G N 1.362 109.618 108.800 -0.908 0.000 2.708 251 G HA2 -0.186 3.778 3.960 0.008 0.000 0.210 251 G HA3 -0.186 3.778 3.960 0.008 0.000 0.210 251 G C 0.580 175.175 174.900 -0.508 0.000 1.141 251 G CA -0.071 43.998 45.100 -1.719 0.000 0.788 251 G HN 0.137 nan 8.290 nan 0.000 0.531 252 E N 0.777 120.811 120.200 -0.277 0.000 2.752 252 E HA 0.296 4.651 4.350 0.008 0.000 0.241 252 E C 1.232 177.721 176.600 -0.185 0.000 1.016 252 E CA 0.857 57.160 56.400 -0.162 0.000 0.952 252 E CB -0.645 28.997 29.700 -0.096 0.000 0.921 252 E HN 0.464 nan 8.360 nan 0.000 0.515 253 G N 3.983 112.695 108.800 -0.148 0.000 2.256 253 G HA2 -0.273 3.691 3.960 0.008 0.000 0.272 253 G HA3 -0.273 3.691 3.960 0.008 0.000 0.272 253 G C -0.884 173.852 174.900 -0.273 0.000 1.076 253 G CA 0.164 45.152 45.100 -0.186 0.000 0.882 253 G HN 0.394 nan 8.290 nan 0.000 0.497 254 Y N -1.721 118.640 120.300 0.102 0.000 2.396 254 Y HA 0.527 5.081 4.550 0.007 0.000 0.332 254 Y C 1.110 177.233 175.900 0.371 0.000 1.034 254 Y CA -1.150 57.096 58.100 0.244 0.000 1.057 254 Y CB 1.435 40.066 38.460 0.285 0.000 1.220 254 Y HN 0.076 nan 8.280 nan 0.000 0.440 255 R N 2.113 122.960 120.500 0.578 0.000 2.120 255 R HA -0.069 4.276 4.340 0.008 0.000 0.234 255 R C -0.651 176.092 176.300 0.739 0.000 1.123 255 R CA 1.681 58.072 56.100 0.486 0.000 0.975 255 R CB 0.236 30.682 30.300 0.244 0.000 0.866 255 R HN 0.663 nan 8.270 nan 0.000 0.446 256 W N -4.061 117.577 121.300 0.562 0.000 2.982 256 W HA 0.131 4.796 4.660 0.008 0.000 0.344 256 W C -0.407 176.269 176.519 0.261 0.000 1.215 256 W CA -2.153 55.429 57.345 0.396 0.000 1.182 256 W CB -0.830 28.693 29.460 0.104 0.000 1.437 256 W HN -0.200 nan 8.180 nan 0.000 0.570 257 F N 2.385 122.143 119.950 -0.320 0.000 2.202 257 F HA -0.133 4.398 4.527 0.007 0.000 0.301 257 F C 1.794 177.325 175.800 -0.450 0.000 1.082 257 F CA 2.059 59.627 58.000 -0.720 0.000 1.313 257 F CB -0.060 38.321 39.000 -1.033 0.000 1.024 257 F HN 0.134 nan 8.300 nan 0.000 0.495 258 I N 0.735 120.723 120.570 -0.971 0.000 2.151 258 I HA -0.329 3.846 4.170 0.008 0.000 0.243 258 I C 2.116 177.862 176.117 -0.618 0.000 1.080 258 I CA 1.619 62.262 61.300 -1.095 0.000 1.339 258 I CB -1.515 35.369 38.000 -1.860 0.000 1.039 258 I HN 0.165 nan 8.210 nan 0.000 0.409 259 D N -0.185 120.021 120.400 -0.323 0.000 2.084 259 D HA -0.242 4.403 4.640 0.008 0.000 0.194 259 D C 2.132 178.030 176.300 -0.669 0.000 0.990 259 D CA 1.278 55.080 54.000 -0.330 0.000 0.826 259 D CB -0.656 40.077 40.800 -0.111 0.000 0.971 259 D HN 0.399 nan 8.370 nan 0.000 0.453 260 Y N 0.384 120.162 120.300 -0.870 0.000 2.069 260 Y HA -0.395 4.159 4.550 0.007 0.000 0.278 260 Y C 2.462 177.987 175.900 -0.626 0.000 1.175 260 Y CA 1.895 59.359 58.100 -1.061 0.000 1.134 260 Y CB -0.546 37.574 38.460 -0.567 0.000 0.965 260 Y HN -0.012 nan 8.280 nan 0.000 0.498 261 Y N 0.402 120.289 120.300 -0.689 0.000 2.097 261 Y HA -0.297 4.258 4.550 0.008 0.000 0.282 261 Y C 2.211 177.885 175.900 -0.377 0.000 1.152 261 Y CA 2.161 59.896 58.100 -0.608 0.000 1.136 261 Y CB -0.705 37.194 38.460 -0.935 0.000 0.975 261 Y HN 0.182 nan 8.280 nan 0.000 0.498 262 L N -0.215 120.855 121.223 -0.255 0.000 2.079 262 L HA -0.229 4.116 4.340 0.008 0.000 0.210 262 L C 2.201 179.008 176.870 -0.105 0.000 1.081 262 L CA 1.789 56.575 54.840 -0.090 0.000 0.752 262 L CB -0.645 41.452 42.059 0.064 0.000 0.896 262 L HN 0.252 nan 8.230 nan 0.000 0.433 263 D N -0.042 120.230 120.400 -0.213 0.000 2.084 263 D HA -0.171 4.474 4.640 0.008 0.000 0.196 263 D C 2.169 178.324 176.300 -0.242 0.000 0.985 263 D CA 1.187 55.117 54.000 -0.116 0.000 0.826 263 D CB 0.195 40.952 40.800 -0.073 0.000 0.978 263 D HN -0.057 nan 8.370 nan 0.000 0.456 264 K N -0.088 120.070 120.400 -0.402 0.000 2.097 264 K HA -0.070 4.255 4.320 0.008 0.000 0.206 264 K C 2.052 178.464 176.600 -0.312 0.000 1.049 264 K CA 0.682 56.747 56.287 -0.370 0.000 0.933 264 K CB -0.437 31.768 32.500 -0.492 0.000 0.717 264 K HN 0.313 nan 8.250 nan 0.000 0.442 265 M N 1.098 120.471 119.600 -0.378 0.000 2.229 265 M HA -0.119 4.365 4.480 0.008 0.000 0.264 265 M C 2.035 178.152 176.300 -0.306 0.000 1.063 265 M CA 1.357 56.470 55.300 -0.311 0.000 1.114 265 M CB -0.755 31.618 32.600 -0.378 0.000 1.387 265 M HN -0.002 nan 8.290 nan 0.000 0.420 266 K N 1.127 121.214 120.400 -0.522 0.000 1.973 266 K HA -0.153 4.172 4.320 0.008 0.000 0.212 266 K C 1.945 178.260 176.600 -0.476 0.000 1.047 266 K CA 1.916 57.619 56.287 -0.974 0.000 0.937 266 K CB -0.646 31.315 32.500 -0.898 0.000 0.721 266 K HN 0.191 nan 8.250 nan 0.000 0.440 267 K N -0.110 120.107 120.400 -0.305 0.000 2.032 267 K HA -0.262 4.063 4.320 0.008 0.000 0.218 267 K C 1.953 178.459 176.600 -0.156 0.000 1.054 267 K CA 2.194 58.370 56.287 -0.185 0.000 0.941 267 K CB -0.658 31.759 32.500 -0.138 0.000 0.720 267 K HN 0.268 nan 8.250 nan 0.000 0.449 268 A N 0.436 123.164 122.820 -0.152 0.000 1.948 268 A HA -0.178 4.147 4.320 0.008 0.000 0.220 268 A C 2.213 179.743 177.584 -0.091 0.000 1.177 268 A CA 2.291 54.267 52.037 -0.102 0.000 0.636 268 A CB -0.715 18.229 19.000 -0.093 0.000 0.815 268 A HN 0.464 nan 8.150 nan 0.000 0.449 269 S N -0.046 115.578 115.700 -0.126 0.000 2.382 269 S HA -0.130 4.345 4.470 0.008 0.000 0.228 269 S C 1.573 176.130 174.600 -0.073 0.000 1.027 269 S CA 1.302 59.455 58.200 -0.079 0.000 0.991 269 S CB -0.384 62.780 63.200 -0.060 0.000 0.823 269 S HN 0.625 nan 8.310 nan 0.000 0.469 270 D N 1.480 121.813 120.400 -0.111 0.000 2.117 270 D HA -0.086 4.559 4.640 0.008 0.000 0.198 270 D C 1.971 178.241 176.300 -0.051 0.000 0.982 270 D CA 0.984 54.937 54.000 -0.078 0.000 0.828 270 D CB -0.354 40.391 40.800 -0.093 0.000 0.967 270 D HN 0.545 nan 8.370 nan 0.000 0.464 271 E N 0.461 120.630 120.200 -0.053 0.000 2.110 271 E HA -0.191 4.163 4.350 0.008 0.000 0.193 271 E C 1.802 178.388 176.600 -0.023 0.000 0.988 271 E CA 0.832 57.212 56.400 -0.034 0.000 0.804 271 E CB 0.000 29.681 29.700 -0.033 0.000 0.745 271 E HN 0.116 nan 8.360 nan 0.000 0.458 272 E N 0.042 120.227 120.200 -0.024 0.000 2.358 272 E HA -0.064 4.291 4.350 0.008 0.000 0.195 272 E C 1.128 177.721 176.600 -0.011 0.000 1.010 272 E CA 0.924 57.316 56.400 -0.013 0.000 0.856 272 E CB -0.004 29.689 29.700 -0.011 0.000 0.795 272 E HN 0.327 nan 8.360 nan 0.000 0.504 273 G N 0.504 109.295 108.800 -0.014 0.000 2.159 273 G HA2 -0.326 3.639 3.960 0.008 0.000 0.256 273 G HA3 -0.326 3.639 3.960 0.008 0.000 0.256 273 G C -0.017 174.882 174.900 -0.002 0.000 0.977 273 G CA 0.597 45.693 45.100 -0.008 0.000 0.652 273 G HN 0.526 nan 8.290 nan 0.000 0.531 274 K N -1.461 118.940 120.400 0.001 0.000 2.587 274 K HA 0.606 4.931 4.320 0.008 0.000 0.276 274 K C -0.265 176.353 176.600 0.030 0.000 0.956 274 K CA -1.102 55.193 56.287 0.013 0.000 0.857 274 K CB 1.227 33.730 32.500 0.005 0.000 1.431 274 K HN 0.235 nan 8.250 nan 0.000 0.420 275 R N 2.317 122.850 120.500 0.055 0.000 2.484 275 R HA 0.061 4.406 4.340 0.008 0.000 0.293 275 R C -0.017 176.318 176.300 0.058 0.000 1.023 275 R CA 0.144 56.304 56.100 0.101 0.000 1.037 275 R CB 0.222 30.566 30.300 0.072 0.000 0.951 275 R HN 0.782 nan 8.270 nan 0.000 0.418 276 L N 4.251 125.520 121.223 0.077 0.000 2.537 276 L HA 0.173 4.518 4.340 0.008 0.000 0.224 276 L C 0.140 177.022 176.870 0.021 0.000 1.065 276 L CA -0.125 54.734 54.840 0.032 0.000 0.860 276 L CB 0.212 42.278 42.059 0.010 0.000 1.086 276 L HN 0.470 nan 8.230 nan 0.000 0.482 277 L N -0.042 121.203 121.223 0.037 0.000 2.280 277 L HA 0.310 4.655 4.340 0.008 0.000 0.287 277 L C 0.365 177.116 176.870 -0.199 0.000 1.023 277 L CA 0.295 55.103 54.840 -0.054 0.000 0.819 277 L CB 0.852 42.886 42.059 -0.041 0.000 1.212 277 L HN -0.041 nan 8.230 nan 0.000 0.420 278 D N 3.145 123.421 120.400 -0.206 0.000 2.338 278 D HA 0.120 4.764 4.640 0.008 0.000 0.224 278 D C -0.297 175.731 176.300 -0.453 0.000 0.967 278 D CA 0.964 54.781 54.000 -0.306 0.000 0.896 278 D CB 0.911 41.570 40.800 -0.234 0.000 1.028 278 D HN 0.284 nan 8.370 nan 0.000 0.493 279 V N 2.124 121.741 119.914 -0.495 0.000 2.569 279 V HA 0.190 4.314 4.120 0.008 0.000 0.301 279 V C -0.519 175.389 176.094 -0.309 0.000 1.044 279 V CA -0.915 61.051 62.300 -0.557 0.000 0.874 279 V CB 2.576 33.743 31.823 -1.094 0.000 1.002 279 V HN -0.026 nan 8.190 nan 0.000 0.424 280 L N 4.151 125.242 121.223 -0.219 0.000 2.418 280 L HA 0.488 4.833 4.340 0.008 0.000 0.274 280 L C -0.238 176.555 176.870 -0.128 0.000 1.135 280 L CA 0.732 55.495 54.840 -0.128 0.000 0.870 280 L CB 0.518 42.492 42.059 -0.143 0.000 1.154 280 L HN 0.774 nan 8.230 nan 0.000 0.462 281 D N 4.583 124.926 120.400 -0.094 0.000 2.425 281 D HA 0.507 5.152 4.640 0.008 0.000 0.240 281 D C -1.002 175.176 176.300 -0.203 0.000 1.080 281 D CA -0.262 53.709 54.000 -0.048 0.000 0.836 281 D CB 1.450 42.330 40.800 0.133 0.000 1.125 281 D HN 0.386 nan 8.370 nan 0.000 0.525 282 V N 1.380 121.187 119.914 -0.179 0.000 3.040 282 V HA 0.661 4.786 4.120 0.008 0.000 0.312 282 V C -1.045 175.091 176.094 0.070 0.000 1.115 282 V CA -0.758 61.420 62.300 -0.204 0.000 0.998 282 V CB 2.041 33.632 31.823 -0.386 0.000 1.042 282 V HN 0.557 nan 8.190 nan 0.000 0.433 283 H N 2.096 121.322 119.070 0.259 0.000 2.472 283 H HA 0.502 5.063 4.556 0.008 0.000 0.338 283 H C -1.314 174.267 175.328 0.422 0.000 1.133 283 H CA -0.849 55.365 56.048 0.276 0.000 1.216 283 H CB 2.002 31.919 29.762 0.259 0.000 1.497 283 H HN 0.972 nan 8.280 nan 0.000 0.500 284 W N 5.148 126.558 121.300 0.184 0.000 2.631 284 W HA 0.247 4.912 4.660 0.007 0.000 0.321 284 W C -1.959 174.508 176.519 -0.087 0.000 1.004 284 W CA -0.632 56.791 57.345 0.131 0.000 1.291 284 W CB 0.779 30.368 29.460 0.215 0.000 1.300 284 W HN 0.560 nan 8.180 nan 0.000 0.422 285 Y N 6.006 126.114 120.300 -0.320 0.000 2.356 285 Y HA 0.299 4.854 4.550 0.008 0.000 0.334 285 Y C -1.756 173.749 175.900 -0.659 0.000 0.958 285 Y CA -2.299 55.593 58.100 -0.347 0.000 1.196 285 Y CB 1.125 39.550 38.460 -0.058 0.000 1.137 285 Y HN 0.158 nan 8.280 nan 0.000 0.485 286 P HA -0.072 nan 4.420 nan 0.000 0.260 286 P C 0.394 177.512 177.300 -0.303 0.000 1.172 286 P CA 0.480 63.229 63.100 -0.585 0.000 0.760 286 P CB 0.825 32.170 31.700 -0.590 0.000 0.773 287 E N 2.005 122.022 120.200 -0.304 0.000 2.474 287 E HA 0.057 4.411 4.350 0.008 0.000 0.194 287 E C 0.602 177.157 176.600 -0.075 0.000 1.041 287 E CA -0.061 56.261 56.400 -0.131 0.000 0.874 287 E CB 0.118 29.683 29.700 -0.225 0.000 0.914 287 E HN 0.480 nan 8.360 nan 0.000 0.498 288 A N 2.268 125.035 122.820 -0.089 0.000 2.563 288 A HA -0.045 4.280 4.320 0.008 0.000 0.256 288 A C 0.284 177.882 177.584 0.025 0.000 1.056 288 A CA 0.633 52.666 52.037 -0.006 0.000 0.775 288 A CB -0.177 18.857 19.000 0.057 0.000 0.973 288 A HN 0.064 nan 8.150 nan 0.000 0.516 289 R N 1.371 121.890 120.500 0.032 0.000 2.720 289 R HA 0.759 5.104 4.340 0.008 0.000 0.272 289 R C 0.145 176.474 176.300 0.048 0.000 0.991 289 R CA -0.043 56.083 56.100 0.044 0.000 1.010 289 R CB 2.133 32.459 30.300 0.042 0.000 1.141 289 R HN 0.978 nan 8.270 nan 0.000 0.494 290 G N -1.070 107.758 108.800 0.047 0.000 2.617 290 G HA2 0.403 4.368 3.960 0.008 0.000 0.305 290 G HA3 0.403 4.368 3.960 0.008 0.000 0.305 290 G C 0.137 175.057 174.900 0.033 0.000 1.436 290 G CA -0.060 45.066 45.100 0.044 0.000 1.036 290 G HN 0.789 nan 8.290 nan 0.000 0.589 291 G N -0.204 108.608 108.800 0.020 0.000 2.143 291 G HA2 0.275 4.239 3.960 0.008 0.000 0.248 291 G HA3 0.275 4.239 3.960 0.008 0.000 0.248 291 G C 1.748 176.657 174.900 0.015 0.000 0.991 291 G CA 1.376 46.483 45.100 0.012 0.000 0.689 291 G HN 2.832 nan 8.290 nan 0.000 0.522 292 G N -0.998 107.814 108.800 0.020 0.000 2.284 292 G HA2 -0.052 3.913 3.960 0.008 0.000 0.216 292 G HA3 -0.052 3.913 3.960 0.008 0.000 0.216 292 G C 0.258 175.177 174.900 0.031 0.000 1.009 292 G CA 1.074 46.187 45.100 0.022 0.000 0.625 292 G HN 1.859 nan 8.290 nan 0.000 0.501 293 E N 0.160 120.382 120.200 0.037 0.000 2.316 293 E HA 0.706 5.061 4.350 0.008 0.000 0.258 293 E C -0.119 176.517 176.600 0.061 0.000 0.952 293 E CA -1.178 55.252 56.400 0.050 0.000 0.818 293 E CB 1.708 31.439 29.700 0.051 0.000 1.260 293 E HN 0.319 nan 8.360 nan 0.000 0.416 294 R N 0.904 121.451 120.500 0.079 0.000 2.539 294 R HA 0.145 4.490 4.340 0.008 0.000 0.275 294 R C 1.463 177.812 176.300 0.081 0.000 1.077 294 R CA -0.117 56.036 56.100 0.089 0.000 1.097 294 R CB 0.444 30.825 30.300 0.136 0.000 1.018 294 R HN 0.814 nan 8.270 nan 0.000 0.483 295 I N 0.942 121.548 120.570 0.060 0.000 2.567 295 I HA -0.116 4.058 4.170 0.008 0.000 0.257 295 I C 0.760 176.911 176.117 0.057 0.000 1.184 295 I CA 0.221 61.559 61.300 0.064 0.000 1.451 295 I CB -0.543 37.499 38.000 0.070 0.000 1.089 295 I HN 0.516 nan 8.210 nan 0.000 0.441 296 C N -1.560 117.750 119.300 0.016 0.000 3.018 296 C HA 0.649 5.114 4.460 0.008 0.000 0.393 296 C C 0.338 175.357 174.990 0.049 0.000 2.195 296 C CA -1.183 57.806 59.018 -0.049 0.000 1.696 296 C CB 0.373 27.948 27.740 -0.275 0.000 2.455 296 C HN 0.462 nan 8.230 nan 0.000 0.478 297 F N 1.598 121.605 119.950 0.096 0.000 2.667 297 F HA 0.149 4.680 4.527 0.008 0.000 0.250 297 F C 1.402 177.232 175.800 0.050 0.000 1.029 297 F CA 2.044 60.074 58.000 0.050 0.000 0.944 297 F CB -1.730 37.266 39.000 -0.007 0.000 0.994 297 F HN 1.815 nan 8.300 nan 0.000 0.842 298 G N 0.339 109.265 108.800 0.209 0.000 2.351 298 G HA2 0.197 4.162 3.960 0.008 0.000 0.297 298 G HA3 0.197 4.162 3.960 0.008 0.000 0.297 298 G C 0.180 175.150 174.900 0.118 0.000 1.054 298 G CA 0.120 45.308 45.100 0.148 0.000 1.123 298 G HN 1.767 nan 8.290 nan 0.000 0.512 299 A N 0.121 123.004 122.820 0.106 0.000 2.312 299 A HA 0.683 5.007 4.320 0.008 0.000 0.326 299 A C 0.174 177.792 177.584 0.056 0.000 1.172 299 A CA 0.084 52.168 52.037 0.079 0.000 0.821 299 A CB 0.946 19.993 19.000 0.078 0.000 1.166 299 A HN 0.784 nan 8.150 nan 0.000 0.493 300 D N 3.075 123.497 120.400 0.037 0.000 2.325 300 D HA 0.279 4.924 4.640 0.008 0.000 0.251 300 D C -1.254 175.030 176.300 -0.026 0.000 1.196 300 D CA -1.635 52.375 54.000 0.017 0.000 0.866 300 D CB 0.989 41.800 40.800 0.019 0.000 1.101 300 D HN 0.214 nan 8.370 nan 0.000 0.476 301 P HA -0.130 nan 4.420 nan 0.000 0.228 301 P C 0.853 178.038 177.300 -0.191 0.000 1.151 301 P CA 0.634 63.600 63.100 -0.223 0.000 0.770 301 P CB 0.300 31.880 31.700 -0.200 0.000 0.786 302 R N -0.526 119.937 120.500 -0.061 0.000 2.189 302 R HA 0.026 4.371 4.340 0.008 0.000 0.218 302 R C 1.405 177.694 176.300 -0.019 0.000 1.074 302 R CA 0.185 56.276 56.100 -0.016 0.000 0.991 302 R CB -0.487 29.819 30.300 0.009 0.000 0.883 302 R HN 0.103 nan 8.270 nan 0.000 0.457 303 N N 1.838 120.520 118.700 -0.030 0.000 2.466 303 N HA -0.046 4.699 4.740 0.008 0.000 0.263 303 N C 0.778 176.272 175.510 -0.027 0.000 1.178 303 N CA 0.096 53.133 53.050 -0.021 0.000 0.983 303 N CB 0.409 38.892 38.487 -0.008 0.000 1.331 303 N HN 0.053 nan 8.380 nan 0.000 0.500 304 I N 1.721 122.266 120.570 -0.041 0.000 2.335 304 I HA -0.206 3.969 4.170 0.008 0.000 0.251 304 I C 1.927 177.981 176.117 -0.106 0.000 1.129 304 I CA 0.992 62.234 61.300 -0.097 0.000 1.402 304 I CB -0.522 37.355 38.000 -0.205 0.000 1.069 304 I HN 0.495 nan 8.210 nan 0.000 0.424 305 E N 0.415 120.577 120.200 -0.063 0.000 2.150 305 E HA -0.112 4.243 4.350 0.008 0.000 0.193 305 E C 2.169 178.778 176.600 0.015 0.000 0.985 305 E CA 1.284 57.664 56.400 -0.033 0.000 0.814 305 E CB -0.133 29.554 29.700 -0.022 0.000 0.752 305 E HN 0.458 nan 8.360 nan 0.000 0.466 306 T N 1.648 116.218 114.554 0.025 0.000 2.896 306 T HA -0.037 4.318 4.350 0.008 0.000 0.263 306 T C 1.543 176.297 174.700 0.089 0.000 1.050 306 T CA 0.696 62.827 62.100 0.053 0.000 1.140 306 T CB -0.083 68.809 68.868 0.041 0.000 0.877 306 T HN 0.072 nan 8.240 nan 0.000 0.457 307 N N 1.598 120.357 118.700 0.099 0.000 2.166 307 N HA -0.043 4.701 4.740 0.008 0.000 0.186 307 N C 1.765 177.427 175.510 0.255 0.000 1.019 307 N CA 0.997 54.163 53.050 0.194 0.000 0.856 307 N CB -0.142 38.515 38.487 0.283 0.000 0.993 307 N HN 0.436 nan 8.380 nan 0.000 0.426 308 K N 0.626 121.151 120.400 0.209 0.000 2.155 308 K HA 0.096 4.421 4.320 0.008 0.000 0.203 308 K C 1.963 178.657 176.600 0.156 0.000 1.052 308 K CA 0.907 57.313 56.287 0.200 0.000 0.948 308 K CB -0.008 32.542 32.500 0.084 0.000 0.728 308 K HN 0.117 nan 8.250 nan 0.000 0.448 309 A N 1.504 124.403 122.820 0.132 0.000 1.968 309 A HA -0.136 4.189 4.320 0.008 0.000 0.217 309 A C 2.064 179.745 177.584 0.161 0.000 1.169 309 A CA 1.058 53.178 52.037 0.140 0.000 0.638 309 A CB -0.328 18.740 19.000 0.113 0.000 0.812 309 A HN 0.197 nan 8.150 nan 0.000 0.446 310 R N -0.189 120.412 120.500 0.169 0.000 2.075 310 R HA 0.007 4.352 4.340 0.008 0.000 0.232 310 R C 1.766 178.184 176.300 0.196 0.000 1.126 310 R CA 1.261 57.484 56.100 0.205 0.000 0.963 310 R CB -0.383 30.043 30.300 0.210 0.000 0.858 310 R HN 0.492 nan 8.270 nan 0.000 0.435 311 L N 0.632 121.954 121.223 0.164 0.000 2.191 311 L HA -0.179 4.166 4.340 0.008 0.000 0.212 311 L C 2.091 179.002 176.870 0.068 0.000 1.103 311 L CA 1.007 55.919 54.840 0.121 0.000 0.769 311 L CB -0.221 41.915 42.059 0.128 0.000 0.908 311 L HN 0.299 nan 8.230 nan 0.000 0.438 312 Q N -0.968 118.857 119.800 0.042 0.000 2.391 312 Q HA 0.143 4.488 4.340 0.008 0.000 0.211 312 Q C 2.358 178.205 176.000 -0.254 0.000 0.908 312 Q CA 0.880 56.596 55.803 -0.145 0.000 0.920 312 Q CB 0.051 28.712 28.738 -0.130 0.000 1.056 312 Q HN 0.405 nan 8.270 nan 0.000 0.523 313 A N 2.465 125.316 122.820 0.051 0.000 1.903 313 A HA -0.168 4.157 4.320 0.008 0.000 0.219 313 A C -0.452 177.278 177.584 0.243 0.000 1.191 313 A CA 1.578 53.739 52.037 0.207 0.000 0.638 313 A CB -1.644 17.555 19.000 0.332 0.000 0.823 313 A HN 0.235 nan 8.150 nan 0.000 0.451 314 P HA -0.209 nan 4.420 nan 0.000 0.217 314 P C 1.287 178.658 177.300 0.119 0.000 1.148 314 P CA 1.594 64.781 63.100 0.146 0.000 0.834 314 P CB -0.202 31.490 31.700 -0.013 0.000 0.783 315 R N -1.279 119.170 120.500 -0.084 0.000 2.139 315 R HA -0.113 4.232 4.340 0.008 0.000 0.243 315 R C 2.027 178.074 176.300 -0.421 0.000 1.145 315 R CA 1.747 57.589 56.100 -0.429 0.000 0.976 315 R CB -1.374 28.475 30.300 -0.752 0.000 0.866 315 R HN 0.218 nan 8.270 nan 0.000 0.449 316 T N 1.276 115.812 114.554 -0.031 0.000 2.946 316 T HA -0.078 4.277 4.350 0.008 0.000 0.271 316 T C 1.633 176.319 174.700 -0.024 0.000 1.104 316 T CA 0.876 63.031 62.100 0.092 0.000 1.114 316 T CB -0.053 68.989 68.868 0.291 0.000 0.867 316 T HN 0.191 nan 8.240 nan 0.000 0.513 317 L N -0.209 120.994 121.223 -0.033 0.000 2.240 317 L HA 0.063 4.408 4.340 0.008 0.000 0.211 317 L C 2.422 179.243 176.870 -0.082 0.000 1.106 317 L CA 0.817 55.615 54.840 -0.070 0.000 0.793 317 L CB -0.179 41.895 42.059 0.025 0.000 0.927 317 L HN 0.587 nan 8.230 nan 0.000 0.446 318 W N -2.633 118.535 121.300 -0.220 0.000 3.864 318 W HA 0.245 4.909 4.660 0.008 0.000 0.197 318 W C 0.040 176.509 176.519 -0.084 0.000 1.100 318 W CA -0.264 56.900 57.345 -0.302 0.000 1.557 318 W CB -0.328 28.779 29.460 -0.588 0.000 0.673 318 W HN -0.148 nan 8.180 nan 0.000 0.888 319 D N 5.571 125.102 120.400 -1.449 0.000 2.363 319 D HA 0.087 4.731 4.640 0.008 0.000 0.263 319 D C -1.023 175.026 176.300 -0.418 0.000 1.258 319 D CA -1.639 51.651 54.000 -1.183 0.000 0.907 319 D CB 1.562 41.472 40.800 -1.484 0.000 1.107 319 D HN -0.079 nan 8.370 nan 0.000 0.495 320 P HA -0.074 nan 4.420 nan 0.000 0.233 320 P C 0.820 178.072 177.300 -0.080 0.000 1.167 320 P CA 0.749 63.796 63.100 -0.090 0.000 0.770 320 P CB 0.113 31.800 31.700 -0.021 0.000 0.837 321 T N -5.720 108.779 114.554 -0.092 0.000 3.069 321 T HA 0.068 4.423 4.350 0.008 0.000 0.252 321 T C 0.122 174.801 174.700 -0.034 0.000 1.053 321 T CA -0.424 61.643 62.100 -0.055 0.000 0.964 321 T CB -0.733 68.117 68.868 -0.029 0.000 1.005 321 T HN -0.105 nan 8.240 nan 0.000 0.532 322 Y N 2.072 122.257 120.300 -0.192 0.000 2.328 322 Y HA 0.592 5.146 4.550 0.008 0.000 0.337 322 Y C -0.761 175.061 175.900 -0.129 0.000 1.008 322 Y CA -2.234 55.766 58.100 -0.166 0.000 1.129 322 Y CB 0.649 38.976 38.460 -0.222 0.000 1.185 322 Y HN 0.099 nan 8.280 nan 0.000 0.476 323 I N 7.197 127.240 120.570 -0.877 0.000 2.390 323 I HA 0.173 4.348 4.170 0.008 0.000 0.283 323 I C -0.141 175.446 176.117 -0.883 0.000 1.016 323 I CA -0.773 60.132 61.300 -0.659 0.000 1.151 323 I CB 1.020 38.788 38.000 -0.387 0.000 1.293 323 I HN 0.710 nan 8.210 nan 0.000 0.458 324 E N 4.090 123.927 120.200 -0.605 0.000 2.369 324 E HA 0.163 4.518 4.350 0.008 0.000 0.255 324 E C -0.565 175.918 176.600 -0.196 0.000 1.172 324 E CA -0.668 55.564 56.400 -0.281 0.000 0.932 324 E CB 1.141 30.880 29.700 0.065 0.000 1.040 324 E HN 0.321 nan 8.360 nan 0.000 0.454 325 D N 1.080 121.422 120.400 -0.096 0.000 2.422 325 D HA 0.170 4.815 4.640 0.008 0.000 0.227 325 D C -1.343 174.922 176.300 -0.058 0.000 1.190 325 D CA 0.011 53.962 54.000 -0.081 0.000 0.905 325 D CB -0.068 40.709 40.800 -0.038 0.000 1.034 325 D HN 0.557 nan 8.370 nan 0.000 0.507 326 S N 3.029 118.674 115.700 -0.091 0.000 2.595 326 S HA 0.180 4.654 4.470 0.008 0.000 0.270 326 S C 1.005 175.572 174.600 -0.054 0.000 1.145 326 S CA -1.029 57.129 58.200 -0.070 0.000 0.825 326 S CB 0.059 63.141 63.200 -0.197 0.000 1.107 326 S HN 0.416 nan 8.310 nan 0.000 0.461 327 W N 0.995 122.295 121.300 -0.000 0.000 2.392 327 W HA 0.041 4.705 4.660 0.008 0.000 0.279 327 W C 1.130 177.680 176.519 0.052 0.000 1.225 327 W CA 0.916 58.328 57.345 0.111 0.000 1.233 327 W CB -1.191 28.379 29.460 0.184 0.000 1.122 327 W HN 0.617 nan 8.180 nan 0.000 0.561 328 I N 1.533 121.629 120.570 -0.791 0.000 2.353 328 I HA -0.061 4.113 4.170 0.008 0.000 0.248 328 I C 2.850 178.711 176.117 -0.427 0.000 1.119 328 I CA 1.644 62.404 61.300 -0.899 0.000 1.417 328 I CB -1.023 36.234 38.000 -1.239 0.000 1.078 328 I HN 0.018 nan 8.210 nan 0.000 0.421 329 G N -0.224 108.381 108.800 -0.325 0.000 2.408 329 G HA2 -0.217 3.748 3.960 0.008 0.000 0.215 329 G HA3 -0.217 3.748 3.960 0.008 0.000 0.215 329 G C 1.558 176.314 174.900 -0.240 0.000 1.156 329 G CA 0.220 45.174 45.100 -0.243 0.000 0.793 329 G HN 0.337 nan 8.290 nan 0.000 0.535 330 Q N -0.951 118.681 119.800 -0.280 0.000 2.049 330 Q HA -0.066 4.279 4.340 0.008 0.000 0.198 330 Q C 1.683 177.379 176.000 -0.507 0.000 0.971 330 Q CA 1.209 56.719 55.803 -0.488 0.000 0.833 330 Q CB -0.101 28.236 28.738 -0.668 0.000 0.896 330 Q HN 0.688 nan 8.270 nan 0.000 0.434 331 W N -0.718 120.606 121.300 0.040 0.000 3.008 331 W HA 0.262 4.927 4.660 0.008 0.000 0.355 331 W C 0.633 177.220 176.519 0.113 0.000 1.095 331 W CA -0.579 56.825 57.345 0.098 0.000 1.738 331 W CB 1.045 30.614 29.460 0.182 0.000 1.091 331 W HN -0.125 nan 8.180 nan 0.000 0.574 332 K N 0.536 121.042 120.400 0.176 0.000 2.564 332 K HA 0.196 4.521 4.320 0.008 0.000 0.205 332 K C 1.003 177.684 176.600 0.136 0.000 1.053 332 K CA -0.191 56.211 56.287 0.191 0.000 1.072 332 K CB 0.278 32.679 32.500 -0.167 0.000 0.822 332 K HN 0.191 nan 8.250 nan 0.000 0.497 333 K N 0.948 121.373 120.400 0.043 0.000 2.242 333 K HA -0.175 4.150 4.320 0.008 0.000 0.206 333 K C 0.822 177.404 176.600 -0.030 0.000 1.045 333 K CA 1.343 57.621 56.287 -0.015 0.000 0.930 333 K CB 0.066 32.538 32.500 -0.046 0.000 0.726 333 K HN 0.121 nan 8.250 nan 0.000 0.462 334 D N -0.518 119.847 120.400 -0.058 0.000 2.378 334 D HA -0.081 4.564 4.640 0.008 0.000 0.222 334 D C 0.589 176.573 176.300 -0.526 0.000 0.980 334 D CA 0.950 54.772 54.000 -0.297 0.000 0.907 334 D CB 0.125 40.671 40.800 -0.423 0.000 0.899 334 D HN 0.186 nan 8.370 nan 0.000 0.527 335 F N -0.305 119.644 119.950 -0.002 0.000 2.706 335 F HA 0.272 4.804 4.527 0.008 0.000 0.313 335 F C 0.600 176.429 175.800 0.049 0.000 1.096 335 F CA -0.185 57.817 58.000 0.004 0.000 1.219 335 F CB 0.582 39.723 39.000 0.234 0.000 1.051 335 F HN -0.274 nan 8.300 nan 0.000 0.568 336 L N 2.030 123.324 121.223 0.120 0.000 2.330 336 L HA 0.505 4.850 4.340 0.008 0.000 0.271 336 L C -2.235 174.640 176.870 0.009 0.000 1.013 336 L CA -2.161 52.717 54.840 0.063 0.000 0.816 336 L CB 1.419 43.487 42.059 0.015 0.000 1.287 336 L HN -0.250 nan 8.230 nan 0.000 0.435 337 P HA 0.041 nan 4.420 nan 0.000 0.271 337 P C 0.680 177.995 177.300 0.026 0.000 1.216 337 P CA -0.305 62.783 63.100 -0.020 0.000 0.776 337 P CB 1.557 33.207 31.700 -0.083 0.000 0.881 338 I N 3.469 124.036 120.570 -0.005 0.000 2.163 338 I HA -0.256 3.918 4.170 0.008 0.000 0.243 338 I C 2.193 178.325 176.117 0.026 0.000 1.085 338 I CA 1.503 62.819 61.300 0.026 0.000 1.347 338 I CB -0.705 37.121 38.000 -0.290 0.000 1.044 338 I HN 0.305 nan 8.210 nan 0.000 0.408 339 L N 0.442 121.616 121.223 -0.082 0.000 1.989 339 L HA -0.165 4.180 4.340 0.008 0.000 0.211 339 L C -0.130 176.779 176.870 0.065 0.000 1.071 339 L CA 1.686 56.505 54.840 -0.035 0.000 0.749 339 L CB -2.199 39.806 42.059 -0.090 0.000 0.890 339 L HN 0.201 nan 8.230 nan 0.000 0.431 340 P HA -0.131 nan 4.420 nan 0.000 0.216 340 P C 0.922 178.315 177.300 0.155 0.000 1.150 340 P CA 1.415 64.596 63.100 0.134 0.000 0.837 340 P CB -0.053 31.721 31.700 0.124 0.000 0.786 341 N N -1.145 117.660 118.700 0.175 0.000 2.142 341 N HA -0.085 4.660 4.740 0.008 0.000 0.186 341 N C 1.614 177.369 175.510 0.409 0.000 1.023 341 N CA 0.930 54.127 53.050 0.245 0.000 0.852 341 N CB -0.775 37.864 38.487 0.253 0.000 0.998 341 N HN 0.064 nan 8.380 nan 0.000 0.424 342 L N 0.126 121.582 121.223 0.388 0.000 2.056 342 L HA -0.099 4.246 4.340 0.008 0.000 0.207 342 L C 1.951 178.938 176.870 0.195 0.000 1.078 342 L CA 0.841 55.864 54.840 0.304 0.000 0.749 342 L CB -0.323 41.802 42.059 0.109 0.000 0.901 342 L HN 0.221 nan 8.230 nan 0.000 0.433 343 L N -0.537 120.779 121.223 0.155 0.000 2.056 343 L HA -0.233 4.112 4.340 0.008 0.000 0.207 343 L C 2.154 179.111 176.870 0.145 0.000 1.078 343 L CA 1.366 56.279 54.840 0.122 0.000 0.749 343 L CB -0.457 41.677 42.059 0.125 0.000 0.901 343 L HN 0.280 nan 8.230 nan 0.000 0.433 344 D N -0.674 119.831 120.400 0.175 0.000 2.144 344 D HA -0.169 4.476 4.640 0.008 0.000 0.199 344 D C 2.183 178.609 176.300 0.210 0.000 0.984 344 D CA 1.244 55.343 54.000 0.165 0.000 0.834 344 D CB 0.243 41.134 40.800 0.152 0.000 0.955 344 D HN 0.085 nan 8.370 nan 0.000 0.465 345 S N -0.722 115.161 115.700 0.306 0.000 2.387 345 S HA -0.006 4.469 4.470 0.008 0.000 0.226 345 S C 2.024 176.814 174.600 0.316 0.000 1.026 345 S CA 0.295 58.741 58.200 0.411 0.000 0.972 345 S CB -0.125 63.437 63.200 0.604 0.000 0.814 345 S HN 0.338 nan 8.310 nan 0.000 0.477 346 I N 1.637 122.327 120.570 0.201 0.000 2.286 346 I HA -0.206 3.969 4.170 0.008 0.000 0.248 346 I C 2.437 178.636 176.117 0.136 0.000 1.115 346 I CA 1.265 62.646 61.300 0.135 0.000 1.392 346 I CB -0.394 37.632 38.000 0.043 0.000 1.065 346 I HN 0.360 nan 8.210 nan 0.000 0.418 347 E N 0.876 121.145 120.200 0.116 0.000 2.077 347 E HA -0.228 4.127 4.350 0.008 0.000 0.193 347 E C 2.175 178.809 176.600 0.058 0.000 0.989 347 E CA 1.212 57.660 56.400 0.079 0.000 0.800 347 E CB 0.052 29.793 29.700 0.067 0.000 0.746 347 E HN 0.478 nan 8.360 nan 0.000 0.452 348 K N -0.235 120.199 120.400 0.056 0.000 2.031 348 K HA -0.085 4.240 4.320 0.008 0.000 0.205 348 K C 1.478 177.951 176.600 -0.212 0.000 1.049 348 K CA 1.124 57.341 56.287 -0.117 0.000 0.939 348 K CB 0.012 32.387 32.500 -0.208 0.000 0.717 348 K HN 0.167 nan 8.250 nan 0.000 0.438 349 Y N -1.623 118.755 120.300 0.130 0.000 2.458 349 Y HA 0.174 4.729 4.550 0.008 0.000 0.256 349 Y C -0.203 175.777 175.900 0.134 0.000 1.159 349 Y CA -0.239 57.928 58.100 0.111 0.000 1.261 349 Y CB 0.577 39.108 38.460 0.118 0.000 1.119 349 Y HN 0.037 nan 8.280 nan 0.000 0.524 350 Y N 0.303 120.664 120.300 0.101 0.000 2.733 350 Y HA 0.181 4.736 4.550 0.008 0.000 0.269 350 Y C -3.101 172.802 175.900 0.005 0.000 1.038 350 Y CA -2.049 56.069 58.100 0.029 0.000 1.358 350 Y CB 0.622 39.081 38.460 -0.003 0.000 1.145 350 Y HN -0.064 nan 8.280 nan 0.000 0.513 351 P HA 0.172 nan 4.420 nan 0.000 0.269 351 P C 0.773 178.072 177.300 -0.002 0.000 1.217 351 P CA 2.597 65.744 63.100 0.079 0.000 0.783 351 P CB 0.779 32.521 31.700 0.071 0.000 0.898 352 G N 0.023 108.788 108.800 -0.058 0.000 2.234 352 G HA2 -0.240 3.725 3.960 0.008 0.000 0.260 352 G HA3 -0.240 3.725 3.960 0.008 0.000 0.260 352 G C 0.342 175.102 174.900 -0.234 0.000 0.987 352 G CA 0.369 45.401 45.100 -0.114 0.000 0.625 352 G HN 0.635 nan 8.290 nan 0.000 0.532 353 T N 2.477 116.840 114.554 -0.318 0.000 2.851 353 T HA 0.449 4.804 4.350 0.008 0.000 0.298 353 T C 0.800 175.317 174.700 -0.305 0.000 0.977 353 T CA 0.192 62.035 62.100 -0.428 0.000 1.126 353 T CB 1.011 69.562 68.868 -0.528 0.000 0.916 353 T HN 0.436 nan 8.240 nan 0.000 0.529 354 K N 1.578 121.753 120.400 -0.375 0.000 2.120 354 K HA 0.534 4.858 4.320 0.008 0.000 0.245 354 K C -0.609 175.843 176.600 -0.247 0.000 1.024 354 K CA -0.839 55.234 56.287 -0.356 0.000 0.906 354 K CB 0.495 32.589 32.500 -0.677 0.000 1.051 354 K HN 0.236 nan 8.250 nan 0.000 0.491 355 L N 0.503 121.645 121.223 -0.134 0.000 2.381 355 L HA 0.575 4.919 4.340 0.008 0.000 0.274 355 L C -1.592 175.250 176.870 -0.047 0.000 0.988 355 L CA -0.194 54.587 54.840 -0.099 0.000 0.824 355 L CB 1.632 43.645 42.059 -0.077 0.000 1.263 355 L HN 0.759 nan 8.230 nan 0.000 0.410 356 A N 5.431 128.224 122.820 -0.045 0.000 2.414 356 A HA 0.827 5.152 4.320 0.008 0.000 0.306 356 A C -1.199 176.374 177.584 -0.018 0.000 1.054 356 A CA -0.497 51.546 52.037 0.010 0.000 0.724 356 A CB 1.313 20.439 19.000 0.209 0.000 1.267 356 A HN 0.512 nan 8.150 nan 0.000 0.418 357 I N 3.487 124.017 120.570 -0.065 0.000 2.557 357 I HA 0.143 4.317 4.170 0.008 0.000 0.277 357 I C 1.489 177.739 176.117 0.221 0.000 1.106 357 I CA 0.003 61.334 61.300 0.050 0.000 1.180 357 I CB -0.159 37.774 38.000 -0.113 0.000 1.392 357 I HN 0.804 nan 8.210 nan 0.000 0.506 358 T N 0.534 115.252 114.554 0.274 0.000 3.155 358 T HA 0.122 4.477 4.350 0.008 0.000 0.264 358 T C 0.578 175.437 174.700 0.265 0.000 1.160 358 T CA 0.673 62.944 62.100 0.284 0.000 1.075 358 T CB 0.233 69.276 68.868 0.293 0.000 0.921 358 T HN 0.523 nan 8.240 nan 0.000 0.533 359 E N 0.096 120.465 120.200 0.283 0.000 2.335 359 E HA 0.514 4.869 4.350 0.008 0.000 0.280 359 E C -1.852 174.726 176.600 -0.037 0.000 0.918 359 E CA -1.137 55.227 56.400 -0.060 0.000 0.765 359 E CB 2.299 31.618 29.700 -0.635 0.000 1.218 359 E HN 0.482 nan 8.360 nan 0.000 0.425 360 Y N 0.123 120.268 120.300 -0.259 0.000 2.638 360 Y HA 0.627 5.182 4.550 0.008 0.000 0.334 360 Y C -2.240 173.628 175.900 -0.052 0.000 1.182 360 Y CA -1.125 56.829 58.100 -0.243 0.000 1.102 360 Y CB 1.520 40.161 38.460 0.303 0.000 1.343 360 Y HN 0.375 nan 8.280 nan 0.000 0.463 361 D N 1.486 122.045 120.400 0.264 0.000 2.726 361 D HA 0.216 4.861 4.640 0.008 0.000 0.203 361 D C -1.700 174.836 176.300 0.394 0.000 1.297 361 D CA -0.453 53.839 54.000 0.485 0.000 0.863 361 D CB 0.808 41.724 40.800 0.193 0.000 1.669 361 D HN 0.602 nan 8.370 nan 0.000 0.561 362 Y N 2.510 123.032 120.300 0.371 0.000 2.468 362 Y HA 0.458 5.013 4.550 0.008 0.000 0.268 362 Y C 1.632 177.636 175.900 0.172 0.000 1.177 362 Y CA 0.718 58.956 58.100 0.229 0.000 1.265 362 Y CB 0.384 38.974 38.460 0.217 0.000 1.103 362 Y HN 0.705 nan 8.280 nan 0.000 0.522 363 G N -0.174 108.790 108.800 0.273 0.000 2.750 363 G HA2 0.016 3.981 3.960 0.008 0.000 0.228 363 G HA3 0.016 3.981 3.960 0.008 0.000 0.228 363 G C 0.839 175.872 174.900 0.221 0.000 1.367 363 G CA -0.242 44.977 45.100 0.199 0.000 0.871 363 G HN 1.046 nan 8.290 nan 0.000 0.560 364 G N -1.262 107.646 108.800 0.180 0.000 2.296 364 G HA2 0.087 4.052 3.960 0.008 0.000 0.282 364 G HA3 0.087 4.052 3.960 0.008 0.000 0.282 364 G C 2.134 177.167 174.900 0.222 0.000 1.014 364 G CA 1.411 46.626 45.100 0.192 0.000 0.812 364 G HN 2.496 nan 8.290 nan 0.000 0.508 365 G N 0.920 109.847 108.800 0.212 0.000 2.532 365 G HA2 -0.227 3.738 3.960 0.008 0.000 0.222 365 G HA3 -0.227 3.738 3.960 0.008 0.000 0.222 365 G C 1.220 176.246 174.900 0.211 0.000 1.102 365 G CA 1.456 46.673 45.100 0.195 0.000 0.742 365 G HN 1.217 nan 8.290 nan 0.000 0.577 366 N N -1.365 117.485 118.700 0.250 0.000 2.401 366 N HA 0.077 4.822 4.740 0.008 0.000 0.264 366 N C -0.513 175.274 175.510 0.463 0.000 1.238 366 N CA -0.439 52.797 53.050 0.310 0.000 0.889 366 N CB -0.233 38.375 38.487 0.202 0.000 1.196 366 N HN 0.410 nan 8.380 nan 0.000 0.511 367 H N -0.196 119.012 119.070 0.230 0.000 2.895 367 H HA 0.220 4.781 4.556 0.008 0.000 0.373 367 H C 0.486 175.452 175.328 -0.604 0.000 1.174 367 H CA -0.707 55.297 56.048 -0.074 0.000 1.144 367 H CB 2.675 32.436 29.762 -0.002 0.000 1.793 367 H HN -0.084 nan 8.280 nan 0.000 0.551 368 I N 2.828 122.532 120.570 -1.443 0.000 2.151 368 I HA -0.282 3.893 4.170 0.008 0.000 0.243 368 I C 2.385 178.243 176.117 -0.431 0.000 1.080 368 I CA 2.731 63.319 61.300 -1.186 0.000 1.339 368 I CB -0.539 36.972 38.000 -0.814 0.000 1.039 368 I HN 0.818 nan 8.210 nan 0.000 0.409 369 T N -2.070 112.357 114.554 -0.212 0.000 2.881 369 T HA -0.046 4.309 4.350 0.008 0.000 0.270 369 T C 2.062 176.834 174.700 0.120 0.000 1.068 369 T CA 0.938 63.071 62.100 0.054 0.000 1.131 369 T CB -1.586 67.413 68.868 0.219 0.000 0.871 369 T HN 0.442 nan 8.240 nan 0.000 0.479 370 G N 1.114 109.995 108.800 0.136 0.000 2.408 370 G HA2 0.116 4.081 3.960 0.008 0.000 0.217 370 G HA3 0.116 4.081 3.960 0.008 0.000 0.217 370 G C 1.654 176.638 174.900 0.139 0.000 1.150 370 G CA 0.541 45.743 45.100 0.169 0.000 0.776 370 G HN 0.643 nan 8.290 nan 0.000 0.542 371 G N 0.735 109.619 108.800 0.140 0.000 2.421 371 G HA2 -0.046 3.919 3.960 0.008 0.000 0.217 371 G HA3 -0.046 3.919 3.960 0.008 0.000 0.217 371 G C 1.717 176.835 174.900 0.365 0.000 1.143 371 G CA 0.520 45.748 45.100 0.213 0.000 0.784 371 G HN 0.435 nan 8.290 nan 0.000 0.541 372 I N 1.140 121.871 120.570 0.269 0.000 2.353 372 I HA -0.056 4.118 4.170 0.008 0.000 0.248 372 I C 3.228 179.406 176.117 0.102 0.000 1.119 372 I CA 0.736 62.140 61.300 0.173 0.000 1.417 372 I CB -0.150 37.889 38.000 0.065 0.000 1.078 372 I HN 0.225 nan 8.210 nan 0.000 0.421 373 A N 0.549 123.419 122.820 0.083 0.000 1.877 373 A HA -0.292 4.033 4.320 0.008 0.000 0.216 373 A C 2.257 179.772 177.584 -0.116 0.000 1.186 373 A CA 1.984 54.022 52.037 0.003 0.000 0.620 373 A CB -0.676 18.379 19.000 0.091 0.000 0.822 373 A HN 0.389 nan 8.150 nan 0.000 0.443 374 Q N 0.026 119.806 119.800 -0.034 0.000 2.096 374 Q HA -0.089 4.256 4.340 0.008 0.000 0.204 374 Q C 2.019 177.968 176.000 -0.085 0.000 0.982 374 Q CA 2.400 58.157 55.803 -0.076 0.000 0.850 374 Q CB -0.670 28.055 28.738 -0.022 0.000 0.901 374 Q HN 0.557 nan 8.270 nan 0.000 0.422 375 A N 0.101 122.964 122.820 0.072 0.000 1.877 375 A HA -0.211 4.114 4.320 0.008 0.000 0.216 375 A C 1.992 179.597 177.584 0.035 0.000 1.186 375 A CA 1.911 54.065 52.037 0.195 0.000 0.620 375 A CB -1.057 18.092 19.000 0.248 0.000 0.822 375 A HN 0.569 nan 8.150 nan 0.000 0.443 376 D N -0.828 119.561 120.400 -0.018 0.000 2.144 376 D HA -0.099 4.546 4.640 0.008 0.000 0.199 376 D C 1.778 177.879 176.300 -0.331 0.000 0.984 376 D CA 1.302 55.288 54.000 -0.023 0.000 0.834 376 D CB -0.025 40.804 40.800 0.048 0.000 0.955 376 D HN 0.136 nan 8.370 nan 0.000 0.465 377 V N 0.317 119.926 119.914 -0.507 0.000 2.358 377 V HA -0.188 3.937 4.120 0.008 0.000 0.246 377 V C 2.527 177.881 176.094 -1.232 0.000 1.047 377 V CA 1.141 62.902 62.300 -0.898 0.000 1.035 377 V CB -0.393 30.797 31.823 -1.055 0.000 0.658 377 V HN 0.317 nan 8.190 nan 0.000 0.452 378 L N 0.251 120.914 121.223 -0.933 0.000 2.093 378 L HA -0.065 4.280 4.340 0.008 0.000 0.208 378 L C 2.608 178.888 176.870 -0.984 0.000 1.085 378 L CA 1.588 55.856 54.840 -0.953 0.000 0.755 378 L CB -1.075 40.419 42.059 -0.942 0.000 0.904 378 L HN 0.471 nan 8.230 nan 0.000 0.435 379 G N 0.265 108.439 108.800 -1.042 0.000 2.422 379 G HA2 -0.201 3.764 3.960 0.008 0.000 0.218 379 G HA3 -0.201 3.764 3.960 0.008 0.000 0.218 379 G C 1.587 175.798 174.900 -1.149 0.000 1.146 379 G CA 0.558 44.746 45.100 -1.520 0.000 0.769 379 G HN 0.282 nan 8.290 nan 0.000 0.547 380 I N -0.066 120.033 120.570 -0.785 0.000 2.286 380 I HA -0.046 4.129 4.170 0.008 0.000 0.245 380 I C 2.325 178.466 176.117 0.040 0.000 1.104 380 I CA 0.464 61.618 61.300 -0.242 0.000 1.397 380 I CB -0.175 37.689 38.000 -0.226 0.000 1.072 380 I HN 0.005 nan 8.210 nan 0.000 0.417 381 F N 1.092 120.906 119.950 -0.226 0.000 2.126 381 F HA -0.120 4.412 4.527 0.009 0.000 0.299 381 F C 2.550 178.274 175.800 -0.127 0.000 1.096 381 F CA 1.202 59.096 58.000 -0.176 0.000 1.255 381 F CB -1.809 37.019 39.000 -0.287 0.000 0.997 381 F HN 0.045 nan 8.300 nan 0.000 0.479 382 G N -0.782 108.020 108.800 0.002 0.000 2.403 382 G HA2 -0.251 3.714 3.960 0.008 0.000 0.216 382 G HA3 -0.251 3.714 3.960 0.008 0.000 0.216 382 G C 1.754 176.681 174.900 0.045 0.000 1.154 382 G CA 0.647 45.750 45.100 0.004 0.000 0.784 382 G HN 0.330 nan 8.290 nan 0.000 0.538 383 K N -0.750 119.676 120.400 0.044 0.000 2.217 383 K HA 0.026 4.351 4.320 0.008 0.000 0.202 383 K C 1.257 177.716 176.600 -0.235 0.000 1.051 383 K CA 0.612 56.872 56.287 -0.045 0.000 0.952 383 K CB -0.132 32.361 32.500 -0.010 0.000 0.736 383 K HN 0.453 nan 8.250 nan 0.000 0.453 384 Y N -0.782 119.536 120.300 0.030 0.000 2.485 384 Y HA 0.233 4.788 4.550 0.008 0.000 0.260 384 Y C 1.074 176.998 175.900 0.040 0.000 1.173 384 Y CA 0.213 58.342 58.100 0.048 0.000 1.252 384 Y CB 1.409 39.914 38.460 0.076 0.000 1.123 384 Y HN 0.256 nan 8.280 nan 0.000 0.524 385 G N 0.234 109.097 108.800 0.104 0.000 2.141 385 G HA2 -0.273 3.692 3.960 0.008 0.000 0.242 385 G HA3 -0.273 3.692 3.960 0.008 0.000 0.242 385 G C 0.028 174.972 174.900 0.073 0.000 0.982 385 G CA 0.057 45.201 45.100 0.074 0.000 0.662 385 G HN 0.092 nan 8.290 nan 0.000 0.527 386 V N 0.282 120.230 119.914 0.057 0.000 2.788 386 V HA 0.128 4.252 4.120 0.008 0.000 0.307 386 V C 1.480 177.592 176.094 0.029 0.000 1.069 386 V CA 1.064 63.346 62.300 -0.030 0.000 1.173 386 V CB 0.887 32.575 31.823 -0.225 0.000 0.925 386 V HN 0.395 nan 8.190 nan 0.000 0.492 387 Y N 5.019 125.265 120.300 -0.089 0.000 2.262 387 Y HA 0.357 4.912 4.550 0.008 0.000 0.295 387 Y C 0.525 176.453 175.900 0.045 0.000 1.121 387 Y CA 1.002 59.096 58.100 -0.009 0.000 1.144 387 Y CB 0.453 38.896 38.460 -0.029 0.000 1.043 387 Y HN 0.460 nan 8.280 nan 0.000 0.528 388 L N 0.335 121.521 121.223 -0.061 0.000 2.472 388 L HA 0.756 5.101 4.340 0.008 0.000 0.260 388 L C -1.972 174.841 176.870 -0.095 0.000 0.963 388 L CA -0.718 54.037 54.840 -0.141 0.000 0.829 388 L CB 2.017 43.948 42.059 -0.213 0.000 1.348 388 L HN -0.011 nan 8.230 nan 0.000 0.408 389 A N 1.567 124.359 122.820 -0.047 0.000 2.459 389 A HA 0.764 5.088 4.320 0.008 0.000 0.296 389 A C -0.903 176.814 177.584 0.222 0.000 1.039 389 A CA -0.206 51.878 52.037 0.079 0.000 0.698 389 A CB 1.840 20.857 19.000 0.028 0.000 1.261 389 A HN 0.637 nan 8.150 nan 0.000 0.405 390 T N -0.138 114.564 114.554 0.247 0.000 2.847 390 T HA 0.578 4.933 4.350 0.008 0.000 0.291 390 T C -0.490 174.235 174.700 0.043 0.000 0.998 390 T CA -0.398 61.803 62.100 0.170 0.000 0.967 390 T CB 0.633 69.569 68.868 0.112 0.000 0.954 390 T HN 0.873 nan 8.240 nan 0.000 0.441 391 F N 3.858 123.668 119.950 -0.233 0.000 2.450 391 F HA 0.532 5.064 4.527 0.008 0.000 0.339 391 F C -0.190 175.489 175.800 -0.202 0.000 1.146 391 F CA -0.908 56.718 58.000 -0.624 0.000 1.267 391 F CB 0.593 39.342 39.000 -0.418 0.000 1.178 391 F HN 0.723 nan 8.300 nan 0.000 0.585 392 W N 6.988 127.324 121.300 -1.607 0.000 2.471 392 W HA 0.569 5.234 4.660 0.008 0.000 0.318 392 W C -0.803 174.902 176.519 -1.357 0.000 1.034 392 W CA -0.249 56.484 57.345 -1.019 0.000 1.224 392 W CB 1.151 30.327 29.460 -0.473 0.000 1.335 392 W HN 0.946 nan 8.180 nan 0.000 0.452 393 G N 4.098 112.342 108.800 -0.928 0.000 2.352 393 G HA2 0.163 4.128 3.960 0.008 0.000 0.305 393 G HA3 0.163 4.128 3.960 0.008 0.000 0.305 393 G C -1.434 173.418 174.900 -0.080 0.000 1.537 393 G CA -0.654 44.272 45.100 -0.290 0.000 0.959 393 G HN 0.509 nan 8.290 nan 0.000 0.668 394 D N -0.413 119.992 120.400 0.009 0.000 2.539 394 D HA 0.645 5.289 4.640 0.008 0.000 0.276 394 D C 1.622 177.959 176.300 0.062 0.000 1.206 394 D CA 0.218 54.221 54.000 0.005 0.000 1.081 394 D CB 0.686 41.476 40.800 -0.017 0.000 1.142 394 D HN 1.001 nan 8.370 nan 0.000 0.595 395 A N -0.624 122.209 122.820 0.023 0.000 2.216 395 A HA -0.038 4.287 4.320 0.008 0.000 0.214 395 A C 1.871 179.463 177.584 0.014 0.000 1.160 395 A CA 1.386 53.431 52.037 0.012 0.000 0.725 395 A CB -1.201 17.795 19.000 -0.007 0.000 0.784 395 A HN 0.536 nan 8.150 nan 0.000 0.472 396 S N 0.286 116.008 115.700 0.036 0.000 2.481 396 S HA -0.043 4.432 4.470 0.008 0.000 0.231 396 S C 0.673 175.302 174.600 0.049 0.000 0.996 396 S CA 0.241 58.465 58.200 0.039 0.000 0.942 396 S CB -0.456 62.778 63.200 0.056 0.000 0.768 396 S HN 0.534 nan 8.310 nan 0.000 0.520 397 N N 4.114 122.854 118.700 0.066 0.000 3.103 397 N HA 0.067 4.812 4.740 0.008 0.000 0.305 397 N C 0.672 176.172 175.510 -0.016 0.000 1.232 397 N CA 0.135 53.227 53.050 0.070 0.000 1.190 397 N CB 0.107 38.666 38.487 0.120 0.000 1.461 397 N HN 0.642 nan 8.380 nan 0.000 0.538 398 N N 0.519 119.188 118.700 -0.052 0.000 2.223 398 N HA -0.217 4.528 4.740 0.008 0.000 0.185 398 N C 0.964 176.290 175.510 -0.307 0.000 1.016 398 N CA 1.289 54.229 53.050 -0.183 0.000 0.863 398 N CB -0.377 37.970 38.487 -0.233 0.000 0.983 398 N HN 0.383 nan 8.380 nan 0.000 0.429 399 Y N 1.315 121.527 120.300 -0.145 0.000 2.420 399 Y HA 0.104 4.659 4.550 0.008 0.000 0.292 399 Y C 2.522 178.258 175.900 -0.273 0.000 1.119 399 Y CA 1.018 58.967 58.100 -0.253 0.000 1.229 399 Y CB -0.175 38.206 38.460 -0.132 0.000 1.026 399 Y HN 0.089 nan 8.280 nan 0.000 0.554 400 T N -0.571 113.947 114.554 -0.060 0.000 2.812 400 T HA -0.132 4.223 4.350 0.008 0.000 0.264 400 T C 1.577 176.140 174.700 -0.227 0.000 1.042 400 T CA 1.424 63.416 62.100 -0.180 0.000 1.140 400 T CB -0.138 68.517 68.868 -0.356 0.000 0.870 400 T HN 0.364 nan 8.240 nan 0.000 0.445 401 E N 1.219 121.297 120.200 -0.203 0.000 2.204 401 E HA -0.030 4.324 4.350 0.008 0.000 0.195 401 E C 2.415 178.907 176.600 -0.180 0.000 0.990 401 E CA 0.803 57.103 56.400 -0.166 0.000 0.821 401 E CB -0.164 29.456 29.700 -0.133 0.000 0.750 401 E HN 0.477 nan 8.360 nan 0.000 0.477 402 A N 1.049 123.690 122.820 -0.299 0.000 1.897 402 A HA -0.044 4.281 4.320 0.008 0.000 0.215 402 A C 2.414 179.834 177.584 -0.273 0.000 1.181 402 A CA 1.460 53.216 52.037 -0.468 0.000 0.620 402 A CB -0.931 17.445 19.000 -1.040 0.000 0.821 402 A HN 0.355 nan 8.150 nan 0.000 0.443 403 G N 0.095 108.809 108.800 -0.144 0.000 2.422 403 G HA2 -0.160 3.805 3.960 0.008 0.000 0.218 403 G HA3 -0.160 3.805 3.960 0.008 0.000 0.218 403 G C 1.507 176.534 174.900 0.211 0.000 1.146 403 G CA 1.116 46.326 45.100 0.182 0.000 0.769 403 G HN 0.476 nan 8.290 nan 0.000 0.547 404 I N 0.952 121.569 120.570 0.079 0.000 2.202 404 I HA -0.147 4.028 4.170 0.008 0.000 0.242 404 I C 2.339 178.514 176.117 0.097 0.000 1.091 404 I CA 0.784 62.143 61.300 0.098 0.000 1.368 404 I CB -0.227 37.795 38.000 0.035 0.000 1.058 404 I HN 0.055 nan 8.210 nan 0.000 0.410 405 N N 0.820 119.552 118.700 0.053 0.000 2.381 405 N HA -0.138 4.607 4.740 0.008 0.000 0.182 405 N C 1.798 177.382 175.510 0.122 0.000 1.025 405 N CA 0.910 53.986 53.050 0.044 0.000 0.888 405 N CB -0.238 38.254 38.487 0.008 0.000 0.965 405 N HN 0.226 nan 8.380 nan 0.000 0.438 406 L N -0.179 121.157 121.223 0.188 0.000 2.191 406 L HA -0.116 4.229 4.340 0.008 0.000 0.212 406 L C 1.299 178.195 176.870 0.043 0.000 1.103 406 L CA 1.519 56.465 54.840 0.176 0.000 0.769 406 L CB -0.265 41.884 42.059 0.150 0.000 0.908 406 L HN 0.127 nan 8.230 nan 0.000 0.438 407 Y N -2.064 118.210 120.300 -0.044 0.000 2.500 407 Y HA -0.002 4.553 4.550 0.008 0.000 0.284 407 Y C 2.540 178.296 175.900 -0.239 0.000 1.118 407 Y CA 1.038 59.007 58.100 -0.218 0.000 1.241 407 Y CB -0.328 37.806 38.460 -0.545 0.000 1.171 407 Y HN 0.238 nan 8.280 nan 0.000 0.540 408 T N -2.630 111.860 114.554 -0.106 0.000 3.051 408 T HA 0.092 4.447 4.350 0.008 0.000 0.255 408 T C 0.444 175.074 174.700 -0.118 0.000 1.085 408 T CA 0.772 62.777 62.100 -0.158 0.000 1.109 408 T CB -0.123 68.655 68.868 -0.150 0.000 0.921 408 T HN 0.136 nan 8.240 nan 0.000 0.488 409 N N 0.604 119.245 118.700 -0.099 0.000 2.976 409 N HA 0.170 4.915 4.740 0.008 0.000 0.220 409 N C -0.117 175.280 175.510 -0.189 0.000 1.428 409 N CA -0.739 52.186 53.050 -0.208 0.000 0.748 409 N CB 0.133 38.527 38.487 -0.154 0.000 1.484 409 N HN 0.343 nan 8.380 nan 0.000 0.578 410 Y N 0.228 120.400 120.300 -0.215 0.000 2.420 410 Y HA 0.283 4.837 4.550 0.008 0.000 0.292 410 Y C 0.945 176.564 175.900 -0.469 0.000 1.119 410 Y CA 0.739 58.679 58.100 -0.267 0.000 1.229 410 Y CB -0.102 38.182 38.460 -0.292 0.000 1.026 410 Y HN 0.241 nan 8.280 nan 0.000 0.554 411 D N -0.902 118.972 120.400 -0.877 0.000 2.368 411 D HA 0.231 4.876 4.640 0.008 0.000 0.218 411 D C 1.847 178.008 176.300 -0.232 0.000 1.112 411 D CA 0.217 53.860 54.000 -0.594 0.000 0.834 411 D CB 0.037 40.368 40.800 -0.781 0.000 0.953 411 D HN 0.478 nan 8.370 nan 0.000 0.505 412 G N 1.617 110.289 108.800 -0.213 0.000 2.220 412 G HA2 -0.402 3.563 3.960 0.008 0.000 0.269 412 G HA3 -0.402 3.563 3.960 0.008 0.000 0.269 412 G C 0.738 175.557 174.900 -0.136 0.000 0.977 412 G CA 0.737 45.766 45.100 -0.118 0.000 0.634 412 G HN 0.623 nan 8.290 nan 0.000 0.539 413 K N -0.941 119.338 120.400 -0.201 0.000 2.646 413 K HA 0.566 4.891 4.320 0.008 0.000 0.206 413 K C 1.291 177.767 176.600 -0.207 0.000 1.069 413 K CA 0.282 56.469 56.287 -0.167 0.000 1.067 413 K CB 0.672 33.097 32.500 -0.124 0.000 0.807 413 K HN 1.412 nan 8.250 nan 0.000 0.482 414 G N 0.218 108.865 108.800 -0.254 0.000 2.176 414 G HA2 -0.234 3.731 3.960 0.008 0.000 0.232 414 G HA3 -0.234 3.731 3.960 0.008 0.000 0.232 414 G C 0.424 175.121 174.900 -0.338 0.000 0.986 414 G CA -0.420 44.535 45.100 -0.242 0.000 0.643 414 G HN 0.646 nan 8.290 nan 0.000 0.522 415 G N 0.346 108.792 108.800 -0.590 0.000 2.491 415 G HA2 0.603 4.568 3.960 0.008 0.000 0.242 415 G HA3 0.603 4.568 3.960 0.008 0.000 0.242 415 G C 0.075 174.551 174.900 -0.708 0.000 1.266 415 G CA 0.784 45.371 45.100 -0.854 0.000 0.844 415 G HN 1.274 nan 8.290 nan 0.000 0.571 416 K N 0.434 120.714 120.400 -0.199 0.000 2.579 416 K HA 0.492 4.817 4.320 0.008 0.000 0.284 416 K C -1.110 175.588 176.600 0.164 0.000 0.990 416 K CA -1.129 55.215 56.287 0.096 0.000 0.880 416 K CB 1.100 33.570 32.500 -0.049 0.000 1.488 416 K HN 0.248 nan 8.250 nan 0.000 0.425 417 F N 1.642 121.616 119.950 0.040 0.000 2.628 417 F HA 0.234 4.766 4.527 0.008 0.000 0.346 417 F C 1.089 176.706 175.800 -0.304 0.000 1.188 417 F CA 1.332 59.242 58.000 -0.150 0.000 1.376 417 F CB 0.573 39.564 39.000 -0.014 0.000 1.104 417 F HN 0.738 nan 8.300 nan 0.000 0.616 418 G N 2.025 110.293 108.800 -0.886 0.000 2.634 418 G HA2 0.197 4.162 3.960 0.008 0.000 0.255 418 G HA3 0.197 4.162 3.960 0.008 0.000 0.255 418 G C -0.150 174.601 174.900 -0.248 0.000 1.205 418 G CA 0.012 44.797 45.100 -0.524 0.000 0.884 418 G HN 0.751 nan 8.290 nan 0.000 0.549 419 D N -2.228 118.100 120.400 -0.121 0.000 2.369 419 D HA 0.095 4.740 4.640 0.008 0.000 0.211 419 D C 0.653 176.939 176.300 -0.024 0.000 1.077 419 D CA 0.100 54.085 54.000 -0.025 0.000 0.842 419 D CB 0.403 41.193 40.800 -0.017 0.000 0.947 419 D HN 0.162 nan 8.370 nan 0.000 0.509 420 T N 0.422 114.939 114.554 -0.062 0.000 2.842 420 T HA 0.366 4.721 4.350 0.008 0.000 0.308 420 T C -0.514 174.159 174.700 -0.045 0.000 1.041 420 T CA -0.711 61.368 62.100 -0.036 0.000 0.964 420 T CB 1.334 70.186 68.868 -0.027 0.000 0.972 420 T HN 0.076 nan 8.240 nan 0.000 0.460 421 S N 3.069 118.768 115.700 -0.002 0.000 2.572 421 S HA 0.524 4.998 4.470 0.008 0.000 0.279 421 S C 0.211 174.815 174.600 0.007 0.000 1.341 421 S CA -0.526 57.689 58.200 0.025 0.000 1.043 421 S CB 0.082 63.318 63.200 0.060 0.000 0.887 421 S HN 0.694 nan 8.310 nan 0.000 0.516 422 V N 2.464 122.388 119.914 0.017 0.000 3.078 422 V HA 0.622 4.747 4.120 0.008 0.000 0.311 422 V C -0.176 175.923 176.094 0.009 0.000 1.138 422 V CA -1.394 60.912 62.300 0.009 0.000 1.007 422 V CB 1.413 33.245 31.823 0.014 0.000 1.045 422 V HN 1.000 nan 8.190 nan 0.000 0.432 423 K N 0.873 121.270 120.400 -0.004 0.000 2.550 423 K HA 0.225 4.550 4.320 0.008 0.000 0.280 423 K C -0.740 175.852 176.600 -0.014 0.000 0.987 423 K CA 0.684 56.960 56.287 -0.017 0.000 1.048 423 K CB 0.083 32.575 32.500 -0.013 0.000 0.879 423 K HN 1.081 nan 8.250 nan 0.000 0.491 424 C N 5.379 124.654 119.300 -0.042 0.000 3.008 424 C HA 0.265 4.730 4.460 0.008 0.000 0.405 424 C C -1.656 173.264 174.990 -0.117 0.000 1.046 424 C CA -0.682 58.299 59.018 -0.063 0.000 1.249 424 C CB 0.457 28.171 27.740 -0.042 0.000 1.656 424 C HN 0.886 nan 8.230 nan 0.000 0.517 425 E N 2.694 122.827 120.200 -0.111 0.000 2.221 425 E HA 0.552 4.907 4.350 0.008 0.000 0.268 425 E C -0.483 176.035 176.600 -0.137 0.000 0.933 425 E CA -0.376 55.957 56.400 -0.112 0.000 0.809 425 E CB 2.264 31.926 29.700 -0.064 0.000 1.190 425 E HN 0.631 nan 8.360 nan 0.000 0.406 426 T N -0.379 114.108 114.554 -0.111 0.000 2.856 426 T HA 0.186 4.541 4.350 0.008 0.000 0.283 426 T C 1.005 175.684 174.700 -0.034 0.000 1.008 426 T CA -0.378 61.666 62.100 -0.093 0.000 0.997 426 T CB 0.887 69.708 68.868 -0.080 0.000 0.992 426 T HN 0.428 nan 8.240 nan 0.000 0.454 427 S N 2.548 118.230 115.700 -0.029 0.000 2.481 427 S HA 0.062 4.536 4.470 0.008 0.000 0.231 427 S C 0.430 175.035 174.600 0.008 0.000 0.996 427 S CA 0.321 58.513 58.200 -0.014 0.000 0.942 427 S CB 0.013 63.195 63.200 -0.029 0.000 0.768 427 S HN 0.720 nan 8.310 nan 0.000 0.520 428 D N 0.775 121.189 120.400 0.023 0.000 2.336 428 D HA 0.251 4.896 4.640 0.008 0.000 0.248 428 D C 0.858 177.196 176.300 0.063 0.000 1.326 428 D CA -0.599 53.423 54.000 0.037 0.000 0.973 428 D CB 0.767 41.578 40.800 0.018 0.000 1.255 428 D HN 0.327 nan 8.370 nan 0.000 0.558 429 I N 0.091 120.712 120.570 0.085 0.000 2.676 429 I HA 0.014 4.188 4.170 0.008 0.000 0.259 429 I C 1.680 177.857 176.117 0.101 0.000 1.194 429 I CA 0.610 61.985 61.300 0.125 0.000 1.473 429 I CB 0.101 38.241 38.000 0.234 0.000 1.096 429 I HN 0.266 nan 8.210 nan 0.000 0.443 430 E N 1.496 121.739 120.200 0.072 0.000 2.072 430 E HA -0.170 4.185 4.350 0.008 0.000 0.190 430 E C 2.167 178.803 176.600 0.060 0.000 0.982 430 E CA 1.278 57.712 56.400 0.056 0.000 0.803 430 E CB 0.218 29.951 29.700 0.055 0.000 0.755 430 E HN 0.407 nan 8.360 nan 0.000 0.453 431 V N 0.303 120.253 119.914 0.061 0.000 3.406 431 V HA 0.033 4.158 4.120 0.008 0.000 0.263 431 V C 0.378 176.533 176.094 0.102 0.000 1.172 431 V CA 1.024 63.362 62.300 0.064 0.000 1.140 431 V CB 0.395 32.236 31.823 0.030 0.000 0.784 431 V HN 0.393 nan 8.190 nan 0.000 0.467 432 S N -1.640 114.129 115.700 0.114 0.000 2.656 432 S HA 0.728 5.203 4.470 0.008 0.000 0.273 432 S C -0.815 173.807 174.600 0.037 0.000 1.168 432 S CA -0.501 57.778 58.200 0.131 0.000 0.817 432 S CB 2.225 65.618 63.200 0.322 0.000 1.146 432 S HN 0.117 nan 8.310 nan 0.000 0.475 433 S N -0.328 115.341 115.700 -0.052 0.000 2.541 433 S HA 0.929 5.403 4.470 0.008 0.000 0.271 433 S C -1.245 173.144 174.600 -0.352 0.000 1.133 433 S CA -0.398 57.681 58.200 -0.202 0.000 0.876 433 S CB 1.625 64.768 63.200 -0.095 0.000 1.105 433 S HN 1.592 nan 8.310 nan 0.000 0.470 434 A N 1.996 124.440 122.820 -0.627 0.000 2.488 434 A HA 0.782 5.106 4.320 0.008 0.000 0.295 434 A C -2.177 174.966 177.584 -0.735 0.000 1.045 434 A CA -0.579 51.148 52.037 -0.516 0.000 0.703 434 A CB 0.867 19.674 19.000 -0.322 0.000 1.271 434 A HN 0.666 nan 8.150 nan 0.000 0.400 435 Y N 0.426 120.720 120.300 -0.009 0.000 2.462 435 Y HA 0.744 5.299 4.550 0.008 0.000 0.346 435 Y C 0.416 176.466 175.900 0.251 0.000 0.976 435 Y CA -0.371 57.784 58.100 0.092 0.000 1.044 435 Y CB 2.514 41.024 38.460 0.084 0.000 1.230 435 Y HN 1.014 nan 8.280 nan 0.000 0.455 436 A N 1.713 124.749 122.820 0.360 0.000 2.435 436 A HA 0.926 5.251 4.320 0.008 0.000 0.304 436 A C -0.790 176.826 177.584 0.052 0.000 1.064 436 A CA -0.446 51.721 52.037 0.215 0.000 0.727 436 A CB 1.425 20.486 19.000 0.102 0.000 1.284 436 A HN 0.873 nan 8.150 nan 0.000 0.415 437 S N 0.377 115.945 115.700 -0.220 0.000 2.596 437 S HA 0.823 5.298 4.470 0.008 0.000 0.270 437 S C -0.580 173.894 174.600 -0.210 0.000 1.155 437 S CA -0.286 57.714 58.200 -0.332 0.000 0.827 437 S CB 0.821 63.554 63.200 -0.779 0.000 1.130 437 S HN 1.743 nan 8.310 nan 0.000 0.467 438 I N -1.678 118.814 120.570 -0.130 0.000 3.206 438 I HA 0.870 5.045 4.170 0.008 0.000 0.313 438 I C -1.224 174.861 176.117 -0.053 0.000 1.103 438 I CA -1.624 59.658 61.300 -0.030 0.000 0.985 438 I CB 1.721 39.727 38.000 0.011 0.000 1.240 438 I HN 0.457 nan 8.210 nan 0.000 0.464 439 V N 2.785 122.697 119.914 -0.004 0.000 2.407 439 V HA 0.561 4.686 4.120 0.008 0.000 0.278 439 V C 1.123 177.212 176.094 -0.008 0.000 1.037 439 V CA 0.722 63.010 62.300 -0.019 0.000 0.900 439 V CB -0.206 31.621 31.823 0.007 0.000 0.983 439 V HN 1.215 nan 8.190 nan 0.000 0.459 440 G N 5.033 113.824 108.800 -0.016 0.000 2.665 440 G HA2 -0.275 3.690 3.960 0.008 0.000 0.326 440 G HA3 -0.275 3.690 3.960 0.008 0.000 0.326 440 G C 0.466 175.365 174.900 -0.003 0.000 1.231 440 G CA 0.663 45.758 45.100 -0.007 0.000 0.992 440 G HN 0.743 nan 8.290 nan 0.000 0.549 441 E N 1.366 121.568 120.200 0.003 0.000 2.548 441 E HA 0.209 4.564 4.350 0.008 0.000 0.206 441 E C -0.028 176.579 176.600 0.012 0.000 1.005 441 E CA -0.026 56.378 56.400 0.006 0.000 0.951 441 E CB 0.680 30.383 29.700 0.005 0.000 1.035 441 E HN 0.537 nan 8.360 nan 0.000 0.470 442 D N 2.359 122.768 120.400 0.016 0.000 2.329 442 D HA 0.039 4.684 4.640 0.008 0.000 0.232 442 D C -0.156 176.170 176.300 0.044 0.000 1.088 442 D CA -0.229 53.786 54.000 0.025 0.000 0.835 442 D CB 1.200 42.014 40.800 0.023 0.000 1.078 442 D HN -0.108 nan 8.370 nan 0.000 0.495 443 D N 1.537 121.972 120.400 0.057 0.000 2.325 443 D HA -0.022 4.623 4.640 0.008 0.000 0.234 443 D C 0.980 177.380 176.300 0.166 0.000 1.122 443 D CA -0.166 53.897 54.000 0.105 0.000 0.850 443 D CB 0.266 41.135 40.800 0.114 0.000 0.921 443 D HN 0.031 nan 8.370 nan 0.000 0.513 444 S N -0.085 115.682 115.700 0.111 0.000 2.419 444 S HA -0.089 4.386 4.470 0.008 0.000 0.235 444 S C 0.764 175.479 174.600 0.191 0.000 1.019 444 S CA 0.795 59.067 58.200 0.121 0.000 0.982 444 S CB -0.040 63.197 63.200 0.061 0.000 0.789 444 S HN 0.323 nan 8.310 nan 0.000 0.490 445 K N 0.924 121.401 120.400 0.127 0.000 2.502 445 K HA 0.391 4.716 4.320 0.008 0.000 0.254 445 K C -1.637 174.939 176.600 -0.040 0.000 0.947 445 K CA -0.566 55.733 56.287 0.021 0.000 0.834 445 K CB 1.921 34.417 32.500 -0.007 0.000 1.112 445 K HN -0.027 nan 8.250 nan 0.000 0.427 446 L N 4.346 125.428 121.223 -0.235 0.000 2.262 446 L HA 0.274 4.619 4.340 0.008 0.000 0.288 446 L C -0.688 176.016 176.870 -0.277 0.000 1.035 446 L CA -0.136 54.554 54.840 -0.250 0.000 0.820 446 L CB 0.236 42.013 42.059 -0.470 0.000 1.204 446 L HN 0.569 nan 8.230 nan 0.000 0.424 447 H N 6.363 125.343 119.070 -0.150 0.000 2.548 447 H HA 0.500 5.060 4.556 0.008 0.000 0.331 447 H C -0.701 174.625 175.328 -0.004 0.000 1.093 447 H CA -0.195 55.827 56.048 -0.042 0.000 1.367 447 H CB 1.644 31.365 29.762 -0.068 0.000 1.455 447 H HN 0.540 nan 8.280 nan 0.000 0.519 448 I N 4.263 124.946 120.570 0.189 0.000 2.534 448 I HA 0.139 4.314 4.170 0.008 0.000 0.288 448 I C -0.554 175.599 176.117 0.060 0.000 1.077 448 I CA -0.686 60.713 61.300 0.165 0.000 1.051 448 I CB 2.310 40.354 38.000 0.073 0.000 1.234 448 I HN 0.300 nan 8.210 nan 0.000 0.425 449 I N 6.537 127.123 120.570 0.027 0.000 2.315 449 I HA 0.344 4.519 4.170 0.008 0.000 0.291 449 I C -0.560 175.514 176.117 -0.070 0.000 1.006 449 I CA -0.545 60.645 61.300 -0.183 0.000 1.265 449 I CB 1.458 39.229 38.000 -0.381 0.000 1.387 449 I HN 0.345 nan 8.210 nan 0.000 0.475 450 L N 8.668 129.831 121.223 -0.100 0.000 2.343 450 L HA 0.535 4.879 4.340 0.008 0.000 0.278 450 L C -1.149 175.629 176.870 -0.153 0.000 0.996 450 L CA -0.200 54.550 54.840 -0.150 0.000 0.831 450 L CB 1.196 43.181 42.059 -0.124 0.000 1.232 450 L HN 0.358 nan 8.230 nan 0.000 0.413 451 L N 4.400 125.542 121.223 -0.135 0.000 2.305 451 L HA 0.512 4.857 4.340 0.008 0.000 0.284 451 L C -0.313 176.567 176.870 0.017 0.000 1.013 451 L CA -0.628 54.172 54.840 -0.067 0.000 0.819 451 L CB 1.517 43.564 42.059 -0.020 0.000 1.227 451 L HN 0.598 nan 8.230 nan 0.000 0.417 452 N N 2.680 121.415 118.700 0.058 0.000 2.500 452 N HA 0.160 4.905 4.740 0.008 0.000 0.236 452 N C 0.330 175.873 175.510 0.055 0.000 1.022 452 N CA -0.265 52.879 53.050 0.157 0.000 0.935 452 N CB 0.856 39.455 38.487 0.186 0.000 1.147 452 N HN 0.450 nan 8.380 nan 0.000 0.512 453 K N 1.286 121.728 120.400 0.069 0.000 2.487 453 K HA 0.019 4.344 4.320 0.008 0.000 0.192 453 K C 0.293 176.923 176.600 0.051 0.000 1.027 453 K CA -0.135 56.180 56.287 0.046 0.000 1.054 453 K CB -0.018 32.521 32.500 0.066 0.000 0.824 453 K HN 0.464 nan 8.250 nan 0.000 0.510 454 N N 1.068 119.794 118.700 0.042 0.000 2.440 454 N HA -0.117 4.628 4.740 0.008 0.000 0.265 454 N C 0.460 175.999 175.510 0.048 0.000 1.239 454 N CA 0.452 53.531 53.050 0.048 0.000 0.909 454 N CB 0.338 38.830 38.487 0.008 0.000 1.066 454 N HN 0.108 nan 8.380 nan 0.000 0.474 455 Y N 3.149 123.459 120.300 0.015 0.000 2.114 455 Y HA -0.239 4.316 4.550 0.008 0.000 0.284 455 Y C 1.268 177.175 175.900 0.012 0.000 1.143 455 Y CA 2.329 60.441 58.100 0.020 0.000 1.135 455 Y CB 0.361 38.840 38.460 0.031 0.000 0.980 455 Y HN 0.718 nan 8.280 nan 0.000 0.499 456 D N -2.673 117.858 120.400 0.219 0.000 2.563 456 D HA 0.141 4.786 4.640 0.008 0.000 0.237 456 D C -0.609 175.725 176.300 0.058 0.000 1.282 456 D CA -0.182 53.898 54.000 0.134 0.000 0.816 456 D CB 0.140 41.045 40.800 0.175 0.000 1.066 456 D HN -0.026 nan 8.370 nan 0.000 0.501 457 Q N 0.634 120.454 119.800 0.035 0.000 2.372 457 Q HA 0.434 4.779 4.340 0.008 0.000 0.273 457 Q C -2.797 173.186 176.000 -0.027 0.000 1.078 457 Q CA -1.995 53.808 55.803 0.001 0.000 0.806 457 Q CB 2.194 30.931 28.738 -0.001 0.000 1.332 457 Q HN 0.020 nan 8.270 nan 0.000 0.435 458 P HA 0.176 nan 4.420 nan 0.000 0.271 458 P C -0.622 176.609 177.300 -0.115 0.000 1.244 458 P CA 0.061 63.118 63.100 -0.071 0.000 0.793 458 P CB 0.595 32.251 31.700 -0.073 0.000 0.984 459 T N 0.399 114.852 114.554 -0.168 0.000 2.881 459 T HA 0.396 4.751 4.350 0.008 0.000 0.290 459 T C -0.701 173.731 174.700 -0.447 0.000 1.000 459 T CA -0.413 61.474 62.100 -0.355 0.000 0.978 459 T CB 0.900 69.467 68.868 -0.502 0.000 0.997 459 T HN 0.142 nan 8.240 nan 0.000 0.443 460 T N 3.503 117.792 114.554 -0.442 0.000 2.795 460 T HA 0.613 4.968 4.350 0.008 0.000 0.282 460 T C -0.846 173.610 174.700 -0.407 0.000 0.980 460 T CA -0.275 61.657 62.100 -0.281 0.000 1.012 460 T CB 0.088 68.873 68.868 -0.138 0.000 0.936 460 T HN 0.299 nan 8.240 nan 0.000 0.457 461 F N 2.777 122.767 119.950 0.065 0.000 2.458 461 F HA 0.436 4.968 4.527 0.008 0.000 0.336 461 F C 0.668 176.499 175.800 0.051 0.000 1.114 461 F CA -1.145 56.877 58.000 0.037 0.000 0.987 461 F CB 1.374 40.468 39.000 0.156 0.000 1.130 461 F HN 0.356 nan 8.300 nan 0.000 0.458 462 N N 3.928 122.673 118.700 0.075 0.000 2.511 462 N HA 0.263 5.008 4.740 0.008 0.000 0.249 462 N C -1.272 174.122 175.510 -0.195 0.000 0.971 462 N CA -0.266 52.776 53.050 -0.013 0.000 0.938 462 N CB 0.922 39.389 38.487 -0.034 0.000 1.131 462 N HN 0.373 nan 8.380 nan 0.000 0.505 463 F N 1.138 120.829 119.950 -0.431 0.000 2.411 463 F HA 0.224 4.756 4.527 0.008 0.000 0.350 463 F C 0.881 176.436 175.800 -0.409 0.000 1.114 463 F CA -0.461 57.195 58.000 -0.574 0.000 1.135 463 F CB 1.017 39.236 39.000 -1.301 0.000 1.120 463 F HN 0.242 nan 8.300 nan 0.000 0.495 464 S N 4.792 120.438 115.700 -0.089 0.000 2.733 464 S HA 0.692 5.166 4.470 0.008 0.000 0.307 464 S C -0.836 173.787 174.600 0.037 0.000 1.127 464 S CA -0.735 57.455 58.200 -0.018 0.000 1.097 464 S CB 0.557 63.739 63.200 -0.030 0.000 1.003 464 S HN 0.470 nan 8.310 nan 0.000 0.477 465 I N 2.444 123.079 120.570 0.107 0.000 2.460 465 I HA 0.415 4.590 4.170 0.008 0.000 0.298 465 I C -0.385 175.811 176.117 0.131 0.000 0.989 465 I CA -0.508 60.884 61.300 0.152 0.000 1.173 465 I CB 1.598 39.757 38.000 0.266 0.000 1.338 465 I HN 0.650 nan 8.210 nan 0.000 0.456 466 D N 4.888 125.353 120.400 0.108 0.000 2.462 466 D HA 0.275 4.920 4.640 0.008 0.000 0.249 466 D C -1.053 175.297 176.300 0.083 0.000 1.117 466 D CA 0.202 54.246 54.000 0.073 0.000 0.900 466 D CB 1.326 42.153 40.800 0.044 0.000 1.039 466 D HN 0.472 nan 8.370 nan 0.000 0.516 467 S N 0.873 116.618 115.700 0.075 0.000 2.634 467 S HA 0.332 4.807 4.470 0.008 0.000 0.296 467 S C 1.321 175.895 174.600 -0.043 0.000 1.104 467 S CA -0.328 57.901 58.200 0.048 0.000 0.920 467 S CB 1.698 64.974 63.200 0.127 0.000 1.111 467 S HN 0.314 nan 8.310 nan 0.000 0.493 468 S N 1.697 117.368 115.700 -0.048 0.000 2.461 468 S HA 0.176 4.651 4.470 0.008 0.000 0.228 468 S C 0.585 175.107 174.600 -0.130 0.000 1.005 468 S CA 0.354 58.515 58.200 -0.065 0.000 0.942 468 S CB -0.247 62.930 63.200 -0.038 0.000 0.776 468 S HN 0.553 nan 8.310 nan 0.000 0.514 469 K N 1.862 122.121 120.400 -0.235 0.000 2.132 469 K HA 0.391 4.716 4.320 0.008 0.000 0.241 469 K C -0.781 175.497 176.600 -0.536 0.000 1.000 469 K CA -0.568 55.498 56.287 -0.368 0.000 0.911 469 K CB 0.318 32.551 32.500 -0.444 0.000 1.093 469 K HN 0.121 nan 8.250 nan 0.000 0.460 470 N N 1.477 119.914 118.700 -0.438 0.000 2.446 470 N HA 0.206 4.951 4.740 0.008 0.000 0.265 470 N C -1.316 173.995 175.510 -0.332 0.000 0.975 470 N CA -0.333 52.519 53.050 -0.330 0.000 0.928 470 N CB 0.622 39.020 38.487 -0.149 0.000 1.160 470 N HN 0.278 nan 8.380 nan 0.000 0.495 471 Y N 0.624 120.918 120.300 -0.011 0.000 2.327 471 Y HA 0.156 4.711 4.550 0.008 0.000 0.336 471 Y C 1.904 177.767 175.900 -0.060 0.000 1.035 471 Y CA -0.527 57.547 58.100 -0.042 0.000 1.165 471 Y CB 1.141 39.575 38.460 -0.044 0.000 1.181 471 Y HN 0.448 nan 8.280 nan 0.000 0.494 472 T N -0.127 114.465 114.554 0.062 0.000 2.971 472 T HA 0.323 4.678 4.350 0.008 0.000 0.252 472 T C 0.249 174.909 174.700 -0.067 0.000 1.022 472 T CA 0.106 62.200 62.100 -0.009 0.000 0.980 472 T CB 0.261 69.118 68.868 -0.018 0.000 1.044 472 T HN 0.510 nan 8.240 nan 0.000 0.501 473 I N -0.012 120.509 120.570 -0.083 0.000 2.969 473 I HA 0.689 4.864 4.170 0.008 0.000 0.307 473 I C -1.514 174.455 176.117 -0.247 0.000 1.149 473 I CA -1.171 60.032 61.300 -0.162 0.000 1.008 473 I CB 2.220 40.148 38.000 -0.119 0.000 1.232 473 I HN 0.215 nan 8.210 nan 0.000 0.435 474 G N 5.428 114.023 108.800 -0.341 0.000 2.564 474 G HA2 0.286 4.251 3.960 0.008 0.000 0.282 474 G HA3 0.286 4.251 3.960 0.008 0.000 0.282 474 G C -1.391 173.268 174.900 -0.401 0.000 1.469 474 G CA -0.588 44.254 45.100 -0.430 0.000 1.185 474 G HN 0.565 nan 8.290 nan 0.000 0.585 475 N N 0.211 118.732 118.700 -0.298 0.000 2.467 475 N HA 0.498 5.243 4.740 0.008 0.000 0.262 475 N C -0.416 174.848 175.510 -0.410 0.000 1.234 475 N CA -0.048 52.779 53.050 -0.372 0.000 0.952 475 N CB 2.466 40.765 38.487 -0.314 0.000 1.158 475 N HN 0.189 nan 8.380 nan 0.000 0.463 476 V N 0.945 120.499 119.914 -0.599 0.000 2.789 476 V HA 0.471 4.596 4.120 0.008 0.000 0.311 476 V C -0.859 174.918 176.094 -0.529 0.000 1.073 476 V CA -0.850 61.219 62.300 -0.384 0.000 0.921 476 V CB 2.605 34.283 31.823 -0.240 0.000 1.009 476 V HN 0.580 nan 8.190 nan 0.000 0.426 477 W N 2.097 123.340 121.300 -0.096 0.000 2.915 477 W HA 0.846 5.511 4.660 0.008 0.000 0.337 477 W C -0.196 176.323 176.519 -0.000 0.000 1.102 477 W CA -0.515 56.820 57.345 -0.016 0.000 1.224 477 W CB 2.526 31.996 29.460 0.017 0.000 1.416 477 W HN 0.789 nan 8.180 nan 0.000 0.503 478 A N 2.488 125.446 122.820 0.230 0.000 2.586 478 A HA 0.810 5.134 4.320 0.008 0.000 0.291 478 A C -2.057 175.641 177.584 0.189 0.000 1.062 478 A CA -0.699 51.403 52.037 0.109 0.000 0.666 478 A CB 1.441 20.444 19.000 0.005 0.000 1.281 478 A HN 0.643 nan 8.150 nan 0.000 0.421 479 F N -0.031 119.987 119.950 0.113 0.000 2.599 479 F HA 0.932 5.464 4.527 0.008 0.000 0.311 479 F C -0.583 175.290 175.800 0.121 0.000 1.076 479 F CA -0.754 57.321 58.000 0.123 0.000 0.937 479 F CB 1.684 40.770 39.000 0.143 0.000 1.282 479 F HN 0.803 nan 8.300 nan 0.000 0.460 480 D N -0.213 120.441 120.400 0.422 0.000 2.946 480 D HA 0.291 4.935 4.640 0.008 0.000 0.337 480 D C 0.201 176.641 176.300 0.234 0.000 1.332 480 D CA -0.898 53.235 54.000 0.221 0.000 0.935 480 D CB 0.698 41.527 40.800 0.048 0.000 1.440 480 D HN 0.486 nan 8.370 nan 0.000 0.540 481 R N -0.341 120.180 120.500 0.034 0.000 2.355 481 R HA 0.077 4.422 4.340 0.008 0.000 0.219 481 R C 1.719 178.081 176.300 0.104 0.000 1.107 481 R CA 1.284 57.377 56.100 -0.011 0.000 1.021 481 R CB -0.459 29.788 30.300 -0.088 0.000 0.852 481 R HN 0.569 nan 8.270 nan 0.000 0.475 482 G N -0.469 108.408 108.800 0.128 0.000 2.411 482 G HA2 -0.098 3.867 3.960 0.008 0.000 0.213 482 G HA3 -0.098 3.867 3.960 0.008 0.000 0.213 482 G C 0.313 175.297 174.900 0.139 0.000 1.166 482 G CA 0.363 45.531 45.100 0.113 0.000 0.802 482 G HN 0.277 nan 8.290 nan 0.000 0.533 483 S N -1.590 114.224 115.700 0.189 0.000 2.543 483 S HA 0.366 4.840 4.470 0.008 0.000 0.274 483 S C 0.746 175.373 174.600 0.044 0.000 1.149 483 S CA 0.456 58.715 58.200 0.098 0.000 0.866 483 S CB 1.215 64.447 63.200 0.053 0.000 1.111 483 S HN 0.488 nan 8.310 nan 0.000 0.457 484 S N 2.472 117.954 115.700 -0.364 0.000 2.607 484 S HA 0.136 4.611 4.470 0.008 0.000 0.224 484 S C 0.323 174.732 174.600 -0.318 0.000 0.969 484 S CA -0.069 57.674 58.200 -0.763 0.000 0.927 484 S CB -0.605 61.883 63.200 -1.186 0.000 0.772 484 S HN 0.616 nan 8.310 nan 0.000 0.533 485 N N 2.047 120.684 118.700 -0.107 0.000 2.488 485 N HA 0.349 5.094 4.740 0.008 0.000 0.274 485 N C -0.677 174.909 175.510 0.126 0.000 1.111 485 N CA -0.207 52.838 53.050 -0.009 0.000 0.974 485 N CB 0.924 39.413 38.487 0.003 0.000 1.089 485 N HN 0.339 nan 8.380 nan 0.000 0.465 486 I N 1.790 122.459 120.570 0.166 0.000 2.363 486 I HA 0.046 4.221 4.170 0.008 0.000 0.292 486 I C 0.779 177.058 176.117 0.271 0.000 1.075 486 I CA -0.177 61.296 61.300 0.289 0.000 1.333 486 I CB 0.215 38.409 38.000 0.325 0.000 1.415 486 I HN 0.416 nan 8.210 nan 0.000 0.502 487 T N 2.359 117.053 114.554 0.234 0.000 2.856 487 T HA 0.353 4.707 4.350 0.008 0.000 0.283 487 T C -0.456 174.291 174.700 0.078 0.000 1.008 487 T CA -0.887 61.314 62.100 0.167 0.000 0.997 487 T CB 1.853 70.774 68.868 0.088 0.000 0.992 487 T HN 0.574 nan 8.240 nan 0.000 0.454 488 Q N 1.614 121.375 119.800 -0.065 0.000 2.392 488 Q HA 0.291 4.636 4.340 0.008 0.000 0.262 488 Q C -0.329 175.482 176.000 -0.315 0.000 1.003 488 Q CA -0.351 55.130 55.803 -0.537 0.000 0.888 488 Q CB 0.501 28.862 28.738 -0.630 0.000 1.260 488 Q HN 0.517 nan 8.270 nan 0.000 0.435 489 R N 1.514 121.795 120.500 -0.366 0.000 2.960 489 R HA 0.437 4.782 4.340 0.008 0.000 0.249 489 R C -0.648 175.528 176.300 -0.207 0.000 1.192 489 R CA -0.880 55.106 56.100 -0.191 0.000 1.035 489 R CB 0.221 30.471 30.300 -0.083 0.000 1.234 489 R HN 0.646 nan 8.270 nan 0.000 0.493 490 T N 4.358 118.847 114.554 -0.109 0.000 2.902 490 T HA 0.137 4.492 4.350 0.008 0.000 0.301 490 T C -1.842 172.772 174.700 -0.143 0.000 1.012 490 T CA -0.460 61.578 62.100 -0.104 0.000 1.151 490 T CB 0.149 68.993 68.868 -0.039 0.000 0.946 490 T HN 0.322 nan 8.240 nan 0.000 0.542 491 P HA 0.302 nan 4.420 nan 0.000 0.274 491 P C -0.432 176.712 177.300 -0.261 0.000 1.237 491 P CA -0.538 62.401 63.100 -0.268 0.000 0.793 491 P CB 0.753 32.306 31.700 -0.245 0.000 0.977 492 I N 1.931 122.263 120.570 -0.395 0.000 2.416 492 I HA 0.032 4.207 4.170 0.008 0.000 0.288 492 I C 1.552 177.478 176.117 -0.319 0.000 1.051 492 I CA -0.133 60.909 61.300 -0.429 0.000 1.375 492 I CB 1.150 38.680 38.000 -0.783 0.000 1.407 492 I HN 0.201 nan 8.210 nan 0.000 0.516 493 V N 1.660 121.454 119.914 -0.200 0.000 3.485 493 V HA 0.291 4.416 4.120 0.008 0.000 0.280 493 V C 0.658 176.696 176.094 -0.093 0.000 1.495 493 V CA 0.008 62.223 62.300 -0.142 0.000 1.018 493 V CB 0.317 32.081 31.823 -0.098 0.000 0.818 493 V HN 0.776 nan 8.190 nan 0.000 0.436 494 N N 2.059 120.719 118.700 -0.067 0.000 3.301 494 N HA 0.417 5.162 4.740 0.008 0.000 0.289 494 N C -0.580 174.952 175.510 0.036 0.000 1.343 494 N CA -0.206 52.840 53.050 -0.006 0.000 1.136 494 N CB 0.154 38.656 38.487 0.026 0.000 1.402 494 N HN 0.581 nan 8.380 nan 0.000 0.516 495 I N 1.705 122.281 120.570 0.011 0.000 2.301 495 I HA 0.154 4.328 4.170 0.008 0.000 0.292 495 I C 0.407 176.583 176.117 0.099 0.000 1.046 495 I CA -0.266 61.089 61.300 0.093 0.000 1.282 495 I CB 0.674 38.695 38.000 0.034 0.000 1.409 495 I HN -0.173 nan 8.210 nan 0.000 0.484 496 K N 6.182 126.657 120.400 0.126 0.000 2.281 496 K HA 0.202 4.527 4.320 0.008 0.000 0.272 496 K C -0.713 175.939 176.600 0.087 0.000 1.048 496 K CA -0.595 55.742 56.287 0.085 0.000 0.898 496 K CB 0.805 33.348 32.500 0.071 0.000 1.128 496 K HN 0.529 nan 8.250 nan 0.000 0.460 497 D N 3.145 123.583 120.400 0.064 0.000 2.737 497 D HA -0.192 4.453 4.640 0.008 0.000 0.238 497 D C -0.707 175.645 176.300 0.087 0.000 1.157 497 D CA 0.538 54.570 54.000 0.053 0.000 0.694 497 D CB -0.825 39.999 40.800 0.040 0.000 1.021 497 D HN 0.749 nan 8.370 nan 0.000 0.420 498 N N -0.536 118.240 118.700 0.127 0.000 2.725 498 N HA -0.208 4.537 4.740 0.008 0.000 0.251 498 N C -0.378 175.273 175.510 0.236 0.000 1.031 498 N CA 1.853 55.035 53.050 0.220 0.000 0.720 498 N CB -1.094 37.503 38.487 0.185 0.000 0.930 498 N HN 0.725 nan 8.380 nan 0.000 0.543 499 T N -2.222 112.487 114.554 0.257 0.000 2.982 499 T HA 0.773 5.127 4.350 0.008 0.000 0.321 499 T C -0.549 174.339 174.700 0.313 0.000 1.229 499 T CA -0.910 61.300 62.100 0.184 0.000 1.044 499 T CB 1.939 70.862 68.868 0.092 0.000 1.184 499 T HN 0.305 nan 8.240 nan 0.000 0.477 500 F N -1.473 118.554 119.950 0.128 0.000 2.817 500 F HA 0.835 5.367 4.527 0.008 0.000 0.317 500 F C -1.266 174.649 175.800 0.192 0.000 1.168 500 F CA -1.134 56.932 58.000 0.111 0.000 0.911 500 F CB 1.142 40.161 39.000 0.033 0.000 1.337 500 F HN 0.602 nan 8.300 nan 0.000 0.464 501 T N 1.079 115.870 114.554 0.396 0.000 2.848 501 T HA 0.494 4.849 4.350 0.008 0.000 0.285 501 T C -2.361 172.644 174.700 0.508 0.000 0.995 501 T CA -0.481 61.822 62.100 0.337 0.000 0.970 501 T CB 1.192 70.179 68.868 0.200 0.000 0.976 501 T HN 0.660 nan 8.240 nan 0.000 0.441 502 Y N 2.066 122.582 120.300 0.360 0.000 2.332 502 Y HA 0.444 4.999 4.550 0.008 0.000 0.325 502 Y C -0.459 175.625 175.900 0.308 0.000 1.054 502 Y CA -0.788 57.503 58.100 0.318 0.000 1.119 502 Y CB 1.441 40.119 38.460 0.364 0.000 1.168 502 Y HN 0.567 nan 8.280 nan 0.000 0.439 503 T N 5.711 120.225 114.554 -0.066 0.000 2.799 503 T HA 0.571 4.926 4.350 0.008 0.000 0.286 503 T C -0.776 173.748 174.700 -0.294 0.000 0.973 503 T CA -0.433 61.595 62.100 -0.120 0.000 1.035 503 T CB 0.983 69.789 68.868 -0.103 0.000 0.932 503 T HN 0.355 nan 8.240 nan 0.000 0.469 504 V N 6.457 126.302 119.914 -0.116 0.000 2.555 504 V HA 0.373 4.497 4.120 0.008 0.000 0.302 504 V C -2.170 173.884 176.094 -0.066 0.000 1.038 504 V CA -2.356 59.879 62.300 -0.108 0.000 0.887 504 V CB 1.783 33.666 31.823 0.101 0.000 0.991 504 V HN 0.683 nan 8.190 nan 0.000 0.434 505 P HA 0.100 nan 4.420 nan 0.000 0.269 505 P C -0.255 177.015 177.300 -0.049 0.000 1.211 505 P CA 0.130 63.193 63.100 -0.062 0.000 0.781 505 P CB 0.407 32.072 31.700 -0.058 0.000 0.877 506 A N 2.642 125.431 122.820 -0.051 0.000 2.507 506 A HA 0.102 4.427 4.320 0.008 0.000 0.235 506 A C 0.434 177.959 177.584 -0.099 0.000 1.070 506 A CA -0.160 51.841 52.037 -0.061 0.000 0.768 506 A CB -0.980 17.988 19.000 -0.052 0.000 1.011 506 A HN 0.718 nan 8.150 nan 0.000 0.502 507 L N 0.398 121.541 121.223 -0.133 0.000 3.965 507 L HA -0.204 4.141 4.340 0.008 0.000 0.499 507 L C 0.089 176.871 176.870 -0.147 0.000 1.194 507 L CA 0.559 55.291 54.840 -0.180 0.000 0.707 507 L CB -2.152 39.718 42.059 -0.315 0.000 1.414 507 L HN 0.788 nan 8.230 nan 0.000 0.802 508 T N 0.201 114.681 114.554 -0.124 0.000 2.876 508 T HA 0.765 5.120 4.350 0.008 0.000 0.289 508 T C 0.017 174.567 174.700 -0.251 0.000 1.014 508 T CA -0.030 61.969 62.100 -0.167 0.000 0.986 508 T CB 2.099 70.908 68.868 -0.099 0.000 1.021 508 T HN 0.419 nan 8.240 nan 0.000 0.458 509 A N 1.850 124.365 122.820 -0.508 0.000 2.335 509 A HA 0.710 5.035 4.320 0.008 0.000 0.304 509 A C -0.138 177.169 177.584 -0.462 0.000 1.118 509 A CA -0.752 50.934 52.037 -0.585 0.000 0.757 509 A CB 0.070 18.435 19.000 -1.058 0.000 1.188 509 A HN 1.058 nan 8.150 nan 0.000 0.460 510 C N 0.603 119.776 119.300 -0.212 0.000 2.779 510 C HA 0.817 5.281 4.460 0.008 0.000 0.314 510 C C -0.225 174.751 174.990 -0.022 0.000 1.231 510 C CA -0.826 58.151 59.018 -0.069 0.000 1.652 510 C CB 0.687 28.441 27.740 0.022 0.000 2.198 510 C HN 1.001 nan 8.230 nan 0.000 0.483 511 H N 0.485 119.503 119.070 -0.086 0.000 2.762 511 H HA 0.680 5.240 4.556 0.008 0.000 0.310 511 H C -0.939 174.319 175.328 -0.118 0.000 1.004 511 H CA -0.645 55.310 56.048 -0.154 0.000 1.267 511 H CB 0.503 30.088 29.762 -0.295 0.000 1.437 511 H HN 0.662 nan 8.280 nan 0.000 0.498 512 I N 5.316 125.964 120.570 0.130 0.000 2.499 512 I HA 0.211 4.386 4.170 0.008 0.000 0.296 512 I C -0.427 175.641 176.117 -0.082 0.000 0.992 512 I CA -0.928 60.330 61.300 -0.069 0.000 1.297 512 I CB 1.785 39.644 38.000 -0.237 0.000 1.410 512 I HN 0.337 nan 8.210 nan 0.000 0.507 513 V N 6.806 126.592 119.914 -0.213 0.000 2.445 513 V HA 0.351 4.475 4.120 0.008 0.000 0.283 513 V C -0.188 175.711 176.094 -0.326 0.000 1.014 513 V CA -0.470 61.628 62.300 -0.337 0.000 0.852 513 V CB 1.276 32.919 31.823 -0.300 0.000 1.021 513 V HN 0.463 nan 8.190 nan 0.000 0.435 514 L N 4.983 125.957 121.223 -0.414 0.000 2.334 514 L HA 0.750 5.095 4.340 0.008 0.000 0.277 514 L C 0.121 176.843 176.870 -0.247 0.000 1.075 514 L CA -0.213 54.373 54.840 -0.423 0.000 0.804 514 L CB 1.344 42.968 42.059 -0.725 0.000 1.174 514 L HN 0.745 nan 8.230 nan 0.000 0.438 515 E N 1.598 121.787 120.200 -0.017 0.000 2.372 515 E HA 0.713 5.068 4.350 0.008 0.000 0.279 515 E C -1.335 175.359 176.600 0.158 0.000 0.946 515 E CA -1.030 55.450 56.400 0.134 0.000 0.769 515 E CB 1.760 31.473 29.700 0.023 0.000 1.230 515 E HN 0.537 nan 8.360 nan 0.000 0.442 516 A N 0.000 122.894 122.820 0.124 0.000 2.254 516 A HA 0.000 4.325 4.320 0.008 0.000 0.244 516 A CA 0.000 52.051 52.037 0.023 0.000 0.836 516 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486