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 3e1b_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MLADKESLIE ALKLALSTEY NVKRNFTQSV EIILTFKGID XKKGDLKLRE DATA SEQUENCE IVPLPKQPSK AKRVLVVPSS EQLEYAKKAS PKVVITREEL QKLQGQKRPV DATA SEQUENCE KKLARQNEWF LINQESXALA GRILGPALGP RGKFPTPLPN TADISEYINR DATA SEQUENCE FKRSVLVKTK DQPQVQVFIG TEDXKPEDLA ENAIAVLNAI ENKAKVETNL DATA SEQUENCE RNIYVKTTXG KAVKVKR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 L N 0.835 122.066 121.223 0.012 0.000 1.971 2 L HA 0.501 4.841 4.340 0.000 0.000 0.208 2 L C 1.169 178.031 176.870 -0.013 0.000 1.083 2 L CA 1.587 56.428 54.840 0.001 0.000 0.753 2 L CB -0.640 41.424 42.059 0.009 0.000 0.893 2 L HN 0.862 nan 8.230 nan 0.000 0.436 3 A N -1.825 120.988 122.820 -0.011 0.000 2.524 3 A HA 0.558 4.878 4.320 0.000 0.000 0.289 3 A C -1.717 175.862 177.584 -0.008 0.000 1.248 3 A CA -0.504 51.526 52.037 -0.013 0.000 0.712 3 A CB 1.708 20.697 19.000 -0.019 0.000 1.312 3 A HN 0.162 nan 8.150 nan 0.000 0.441 4 D N -1.075 119.319 120.400 -0.010 0.000 2.477 4 D HA 0.348 4.988 4.640 0.000 0.000 0.234 4 D C 0.779 177.071 176.300 -0.012 0.000 1.048 4 D CA -0.331 53.663 54.000 -0.009 0.000 0.959 4 D CB 1.851 42.646 40.800 -0.007 0.000 1.408 4 D HN 0.553 nan 8.370 nan 0.000 0.496 5 K N 1.042 121.435 120.400 -0.012 0.000 2.015 5 K HA -0.233 4.087 4.320 0.000 0.000 0.216 5 K C 1.303 177.893 176.600 -0.017 0.000 1.052 5 K CA 1.399 57.677 56.287 -0.015 0.000 0.937 5 K CB -0.078 32.414 32.500 -0.013 0.000 0.719 5 K HN 0.195 nan 8.250 nan 0.000 0.446 6 E N 1.230 121.421 120.200 -0.015 0.000 2.051 6 E HA -0.135 4.215 4.350 0.000 0.000 0.192 6 E C 2.132 178.720 176.600 -0.020 0.000 0.991 6 E CA 1.397 57.787 56.400 -0.017 0.000 0.799 6 E CB -0.359 29.332 29.700 -0.014 0.000 0.748 6 E HN 0.320 nan 8.360 nan 0.000 0.449 7 S N -0.764 114.925 115.700 -0.018 0.000 2.528 7 S HA -0.065 4.405 4.470 0.000 0.000 0.244 7 S C 1.381 175.965 174.600 -0.026 0.000 0.982 7 S CA 0.610 58.797 58.200 -0.021 0.000 0.953 7 S CB -0.102 63.088 63.200 -0.016 0.000 0.754 7 S HN 0.166 nan 8.310 nan 0.000 0.529 8 L N -0.387 120.820 121.223 -0.027 0.000 2.500 8 L HA 0.262 4.602 4.340 0.000 0.000 0.219 8 L C 2.079 178.927 176.870 -0.038 0.000 1.057 8 L CA 0.192 55.013 54.840 -0.033 0.000 0.854 8 L CB -0.312 41.730 42.059 -0.029 0.000 1.078 8 L HN 0.254 nan 8.230 nan 0.000 0.480 9 I N 0.614 121.164 120.570 -0.032 0.000 2.076 9 I HA -0.344 3.826 4.170 0.000 0.000 0.237 9 I C 2.524 178.620 176.117 -0.036 0.000 1.059 9 I CA 1.748 63.029 61.300 -0.032 0.000 1.317 9 I CB -0.244 37.742 38.000 -0.025 0.000 1.037 9 I HN 0.337 nan 8.210 nan 0.000 0.398 10 E N 0.618 120.798 120.200 -0.034 0.000 2.187 10 E HA -0.278 4.073 4.350 0.000 0.000 0.199 10 E C 2.042 178.610 176.600 -0.054 0.000 1.004 10 E CA 1.551 57.928 56.400 -0.037 0.000 0.813 10 E CB -0.005 29.677 29.700 -0.032 0.000 0.736 10 E HN 0.549 nan 8.360 nan 0.000 0.468 11 A N -0.171 122.610 122.820 -0.065 0.000 2.044 11 A HA 0.076 4.396 4.320 0.000 0.000 0.213 11 A C 1.971 179.493 177.584 -0.104 0.000 1.169 11 A CA 0.082 52.061 52.037 -0.097 0.000 0.724 11 A CB -0.077 18.868 19.000 -0.092 0.000 0.840 11 A HN 0.200 nan 8.150 nan 0.000 0.463 12 L N -0.452 120.726 121.223 -0.075 0.000 2.156 12 L HA -0.109 4.231 4.340 0.000 0.000 0.208 12 L C 2.321 179.159 176.870 -0.054 0.000 1.095 12 L CA 1.097 55.897 54.840 -0.067 0.000 0.770 12 L CB -0.335 41.688 42.059 -0.059 0.000 0.914 12 L HN 0.306 nan 8.230 nan 0.000 0.439 13 K N -0.226 120.146 120.400 -0.046 0.000 2.152 13 K HA -0.214 4.106 4.320 0.000 0.000 0.206 13 K C 1.980 178.564 176.600 -0.028 0.000 1.048 13 K CA 1.101 57.369 56.287 -0.032 0.000 0.933 13 K CB -0.154 32.330 32.500 -0.027 0.000 0.721 13 K HN 0.095 nan 8.250 nan 0.000 0.447 14 L N 0.926 122.114 121.223 -0.057 0.000 2.023 14 L HA -0.045 4.295 4.340 0.000 0.000 0.205 14 L C 2.261 179.101 176.870 -0.051 0.000 1.073 14 L CA 1.723 56.520 54.840 -0.071 0.000 0.745 14 L CB -0.962 40.990 42.059 -0.179 0.000 0.900 14 L HN 0.106 nan 8.230 nan 0.000 0.435 15 A N -0.483 122.270 122.820 -0.112 0.000 1.892 15 A HA -0.206 4.114 4.320 0.000 0.000 0.218 15 A C 2.093 179.702 177.584 0.042 0.000 1.188 15 A CA 2.130 54.137 52.037 -0.050 0.000 0.631 15 A CB -1.015 17.937 19.000 -0.081 0.000 0.822 15 A HN 0.485 nan 8.150 nan 0.000 0.447 16 L N -0.176 121.053 121.223 0.011 0.000 2.627 16 L HA 0.092 4.432 4.340 0.000 0.000 0.233 16 L C 1.144 178.028 176.870 0.023 0.000 1.144 16 L CA -0.239 54.606 54.840 0.010 0.000 0.892 16 L CB -0.316 41.736 42.059 -0.012 0.000 1.039 16 L HN 0.282 nan 8.230 nan 0.000 0.442 17 S N -0.279 115.452 115.700 0.053 0.000 2.601 17 S HA 0.076 4.546 4.470 0.000 0.000 0.271 17 S C 1.611 176.243 174.600 0.053 0.000 1.305 17 S CA -0.008 58.225 58.200 0.056 0.000 1.022 17 S CB 1.212 64.459 63.200 0.078 0.000 0.940 17 S HN 0.449 nan 8.310 nan 0.000 0.525 18 T N 1.303 115.862 114.554 0.009 0.000 2.929 18 T HA -0.088 4.262 4.350 0.000 0.000 0.271 18 T C 1.182 175.836 174.700 -0.076 0.000 1.085 18 T CA 1.417 63.499 62.100 -0.029 0.000 1.125 18 T CB -0.502 68.344 68.868 -0.037 0.000 0.874 18 T HN 0.664 nan 8.240 nan 0.000 0.494 19 E N 0.733 120.880 120.200 -0.089 0.000 2.147 19 E HA -0.117 4.233 4.350 0.000 0.000 0.199 19 E C 1.253 177.474 176.600 -0.632 0.000 1.005 19 E CA 1.780 58.011 56.400 -0.282 0.000 0.810 19 E CB -0.362 29.247 29.700 -0.152 0.000 0.736 19 E HN 0.846 nan 8.360 nan 0.000 0.460 20 Y N -2.172 118.103 120.300 -0.042 0.000 2.701 20 Y HA 0.230 4.780 4.550 0.000 0.000 0.275 20 Y C 0.819 176.692 175.900 -0.044 0.000 1.133 20 Y CA -0.289 57.784 58.100 -0.044 0.000 1.241 20 Y CB 0.024 38.456 38.460 -0.046 0.000 1.389 20 Y HN -0.143 nan 8.280 nan 0.000 0.486 21 N N 1.631 120.368 118.700 0.062 0.000 3.027 21 N HA 0.076 4.816 4.740 0.000 0.000 0.309 21 N C -1.057 174.423 175.510 -0.050 0.000 1.222 21 N CA 0.118 53.166 53.050 -0.004 0.000 1.187 21 N CB -0.220 38.263 38.487 -0.008 0.000 1.458 21 N HN -0.111 nan 8.380 nan 0.000 0.535 22 V N 2.390 122.265 119.914 -0.064 0.000 2.450 22 V HA -0.020 4.100 4.120 0.000 0.000 0.281 22 V C 0.792 176.833 176.094 -0.088 0.000 1.019 22 V CA -0.103 62.151 62.300 -0.077 0.000 1.062 22 V CB 0.158 31.935 31.823 -0.077 0.000 0.979 22 V HN 0.429 nan 8.190 nan 0.000 0.477 23 K N 5.193 125.535 120.400 -0.097 0.000 2.248 23 K HA 0.391 4.711 4.320 0.000 0.000 0.281 23 K C 0.705 177.239 176.600 -0.111 0.000 1.054 23 K CA -0.611 55.593 56.287 -0.138 0.000 0.903 23 K CB 0.830 33.253 32.500 -0.129 0.000 1.077 23 K HN 0.533 nan 8.250 nan 0.000 0.474 24 R N 2.739 123.151 120.500 -0.147 0.000 1.730 24 R HA 0.019 4.359 4.340 0.000 0.000 0.133 24 R C 0.604 176.874 176.300 -0.049 0.000 0.773 24 R CA 1.841 57.901 56.100 -0.066 0.000 1.633 24 R CB -0.186 30.132 30.300 0.029 0.000 0.594 24 R HN 0.730 nan 8.270 nan 0.000 0.666 25 N N -1.794 116.908 118.700 0.003 0.000 2.082 25 N HA 0.198 4.938 4.740 0.000 0.000 0.228 25 N C -1.176 174.462 175.510 0.215 0.000 1.341 25 N CA -0.179 52.956 53.050 0.142 0.000 0.873 25 N CB 0.902 39.520 38.487 0.217 0.000 1.137 25 N HN 0.146 nan 8.380 nan 0.000 0.505 26 F N -2.194 117.766 119.950 0.016 0.000 2.675 26 F HA 0.628 5.155 4.527 0.000 0.000 0.324 26 F C -0.173 175.642 175.800 0.025 0.000 1.106 26 F CA -1.331 56.680 58.000 0.019 0.000 0.970 26 F CB 0.362 39.374 39.000 0.021 0.000 1.385 26 F HN -0.396 nan 8.300 nan 0.000 0.489 27 T N 2.483 117.150 114.554 0.190 0.000 2.754 27 T HA 0.165 4.515 4.350 0.000 0.000 0.282 27 T C -0.100 174.683 174.700 0.140 0.000 0.923 27 T CA -0.079 62.079 62.100 0.097 0.000 1.164 27 T CB -0.389 68.547 68.868 0.113 0.000 0.873 27 T HN 0.482 nan 8.240 nan 0.000 0.537 28 Q N 1.793 121.539 119.800 -0.090 0.000 2.222 28 Q HA 0.585 4.925 4.340 0.000 0.000 0.211 28 Q C 0.493 176.534 176.000 0.069 0.000 1.013 28 Q CA -0.885 54.868 55.803 -0.083 0.000 0.993 28 Q CB 0.807 29.356 28.738 -0.316 0.000 1.151 28 Q HN 0.703 nan 8.270 nan 0.000 0.544 29 S N -1.005 114.761 115.700 0.110 0.000 2.677 29 S HA 0.786 5.256 4.470 0.000 0.000 0.304 29 S C -0.908 173.707 174.600 0.025 0.000 1.108 29 S CA -0.761 57.517 58.200 0.129 0.000 0.944 29 S CB 1.881 65.295 63.200 0.357 0.000 1.127 29 S HN 0.428 nan 8.310 nan 0.000 0.511 30 V N 0.150 120.014 119.914 -0.084 0.000 3.114 30 V HA 0.718 4.838 4.120 0.000 0.000 0.308 30 V C -1.794 174.209 176.094 -0.152 0.000 1.168 30 V CA -0.586 61.660 62.300 -0.090 0.000 1.015 30 V CB 2.170 33.941 31.823 -0.086 0.000 1.050 30 V HN 1.137 nan 8.190 nan 0.000 0.433 31 E N 2.847 123.005 120.200 -0.070 0.000 2.393 31 E HA 0.519 4.869 4.350 0.000 0.000 0.273 31 E C -1.646 174.939 176.600 -0.025 0.000 0.918 31 E CA -0.866 55.513 56.400 -0.034 0.000 0.773 31 E CB 2.999 32.722 29.700 0.040 0.000 1.275 31 E HN 0.562 nan 8.360 nan 0.000 0.451 32 I N 1.864 122.428 120.570 -0.011 0.000 2.354 32 I HA 0.352 4.522 4.170 0.000 0.000 0.292 32 I C -1.539 174.578 176.117 -0.000 0.000 0.989 32 I CA -0.583 60.712 61.300 -0.008 0.000 1.188 32 I CB 0.640 38.631 38.000 -0.015 0.000 1.342 32 I HN 0.367 nan 8.210 nan 0.000 0.457 33 I N 8.116 128.679 120.570 -0.013 0.000 2.441 33 I HA 0.492 4.663 4.170 0.000 0.000 0.295 33 I C -0.830 175.191 176.117 -0.160 0.000 0.994 33 I CA -0.548 60.725 61.300 -0.045 0.000 1.144 33 I CB 1.638 39.650 38.000 0.021 0.000 1.314 33 I HN 0.470 nan 8.210 nan 0.000 0.445 34 L N 5.437 126.510 121.223 -0.249 0.000 2.491 34 L HA 0.494 4.834 4.340 0.000 0.000 0.267 34 L C -1.033 175.422 176.870 -0.692 0.000 0.971 34 L CA -0.190 54.336 54.840 -0.524 0.000 0.857 34 L CB 1.564 43.271 42.059 -0.587 0.000 1.226 34 L HN 0.606 nan 8.230 nan 0.000 0.408 35 T N 3.222 117.391 114.554 -0.641 0.000 2.795 35 T HA 0.559 4.909 4.350 0.000 0.000 0.282 35 T C -0.501 173.948 174.700 -0.419 0.000 0.980 35 T CA -0.238 61.607 62.100 -0.426 0.000 1.012 35 T CB 0.950 69.661 68.868 -0.263 0.000 0.936 35 T HN 0.135 nan 8.240 nan 0.000 0.457 36 F N 1.319 121.235 119.950 -0.057 0.000 2.432 36 F HA 0.538 5.065 4.527 0.000 0.000 0.329 36 F C 1.342 177.123 175.800 -0.033 0.000 1.076 36 F CA -1.171 56.803 58.000 -0.042 0.000 1.018 36 F CB 1.555 40.539 39.000 -0.026 0.000 1.201 36 F HN 0.495 nan 8.300 nan 0.000 0.489 37 K N 1.417 121.923 120.400 0.175 0.000 2.051 37 K HA 0.134 4.454 4.320 0.000 0.000 0.212 37 K C 1.673 178.315 176.600 0.071 0.000 1.032 37 K CA 0.838 57.177 56.287 0.087 0.000 0.982 37 K CB -0.791 31.748 32.500 0.064 0.000 1.002 37 K HN 0.806 nan 8.250 nan 0.000 0.452 38 G N 2.561 111.393 108.800 0.053 0.000 3.286 38 G HA2 -0.033 3.927 3.960 0.000 0.000 0.213 38 G HA3 -0.033 3.927 3.960 0.000 0.000 0.213 38 G C 0.341 175.247 174.900 0.010 0.000 1.274 38 G CA -0.211 44.906 45.100 0.028 0.000 1.218 38 G HN 0.354 nan 8.290 nan 0.000 0.504 39 I N 1.042 121.625 120.570 0.022 0.000 2.494 39 I HA 0.234 4.404 4.170 0.000 0.000 0.289 39 I C -0.795 175.311 176.117 -0.018 0.000 1.106 39 I CA 0.167 61.452 61.300 -0.025 0.000 1.369 39 I CB 0.555 38.554 38.000 -0.001 0.000 1.410 39 I HN 0.055 nan 8.210 nan 0.000 0.523 43 K N 1.469 121.854 120.400 -0.024 0.000 2.034 43 K HA -0.162 4.158 4.320 0.000 0.000 0.214 43 K C 1.330 177.914 176.600 -0.027 0.000 1.051 43 K CA 2.984 59.257 56.287 -0.024 0.000 0.931 43 K CB -0.184 32.302 32.500 -0.024 0.000 0.715 43 K HN 0.507 nan 8.250 nan 0.000 0.446 44 G N -0.834 107.944 108.800 -0.037 0.000 3.134 44 G HA2 -0.181 3.779 3.960 0.000 0.000 0.195 44 G HA3 -0.181 3.779 3.960 0.000 0.000 0.195 44 G C 0.475 175.346 174.900 -0.049 0.000 1.054 44 G CA 0.372 45.449 45.100 -0.038 0.000 0.828 44 G HN 0.367 nan 8.290 nan 0.000 0.462 45 D N 0.044 120.414 120.400 -0.050 0.000 2.218 45 D HA 0.089 4.729 4.640 0.000 0.000 0.204 45 D C 1.197 177.447 176.300 -0.083 0.000 0.976 45 D CA 0.911 54.879 54.000 -0.054 0.000 0.853 45 D CB 0.279 41.052 40.800 -0.044 0.000 0.939 45 D HN 0.336 nan 8.370 nan 0.000 0.481 46 L N 0.712 121.864 121.223 -0.119 0.000 2.504 46 L HA 0.356 4.696 4.340 0.000 0.000 0.249 46 L C -0.954 175.803 176.870 -0.190 0.000 1.120 46 L CA -0.149 54.568 54.840 -0.205 0.000 0.997 46 L CB -0.139 41.750 42.059 -0.284 0.000 1.349 46 L HN -0.274 nan 8.230 nan 0.000 0.439 47 K N 3.686 124.011 120.400 -0.125 0.000 2.502 47 K HA 0.763 5.083 4.320 0.000 0.000 0.257 47 K C -1.529 175.045 176.600 -0.042 0.000 0.938 47 K CA -0.776 55.464 56.287 -0.079 0.000 0.819 47 K CB 2.722 35.195 32.500 -0.045 0.000 1.333 47 K HN 0.293 nan 8.250 nan 0.000 0.434 48 L N 0.725 121.947 121.223 -0.001 0.000 2.409 48 L HA 0.579 4.920 4.340 0.000 0.000 0.255 48 L C 0.149 177.073 176.870 0.091 0.000 1.027 48 L CA -0.880 53.983 54.840 0.039 0.000 0.834 48 L CB 2.319 44.410 42.059 0.052 0.000 1.426 48 L HN 0.655 nan 8.230 nan 0.000 0.411 49 R N 0.097 120.669 120.500 0.121 0.000 2.471 49 R HA 0.071 4.411 4.340 0.000 0.000 0.340 49 R C -0.811 175.626 176.300 0.230 0.000 0.743 49 R CA -0.220 55.998 56.100 0.197 0.000 0.989 49 R CB 0.769 31.136 30.300 0.111 0.000 1.631 49 R HN 0.546 nan 8.270 nan 0.000 0.541 50 E N 1.829 122.138 120.200 0.181 0.000 1.909 50 E HA -0.018 4.332 4.350 0.000 0.000 0.253 50 E C -0.004 176.708 176.600 0.187 0.000 1.268 50 E CA 0.449 56.939 56.400 0.151 0.000 0.999 50 E CB -0.387 29.381 29.700 0.114 0.000 1.072 50 E HN 0.385 nan 8.360 nan 0.000 0.428 51 I N 2.985 123.678 120.570 0.205 0.000 2.471 51 I HA -0.053 4.117 4.170 0.000 0.000 0.294 51 I C 0.251 176.384 176.117 0.027 0.000 1.123 51 I CA -0.329 61.099 61.300 0.213 0.000 1.336 51 I CB 0.048 38.196 38.000 0.246 0.000 1.430 51 I HN 0.063 nan 8.210 nan 0.000 0.533 52 V N 5.868 125.808 119.914 0.044 0.000 2.325 52 V HA 0.448 4.568 4.120 0.000 0.000 0.280 52 V C -2.488 173.567 176.094 -0.065 0.000 1.016 52 V CA -2.419 59.873 62.300 -0.012 0.000 0.818 52 V CB 0.834 32.682 31.823 0.042 0.000 1.019 52 V HN 0.402 nan 8.190 nan 0.000 0.434 53 P HA 0.178 nan 4.420 nan 0.000 0.264 53 P C -0.158 177.096 177.300 -0.076 0.000 1.229 53 P CA -0.143 62.850 63.100 -0.179 0.000 0.780 53 P CB 0.919 32.455 31.700 -0.274 0.000 0.808 54 L N 7.851 129.062 121.223 -0.020 0.000 2.737 54 L HA -0.068 4.273 4.340 0.000 0.000 0.275 54 L C -0.594 176.266 176.870 -0.017 0.000 1.179 54 L CA 0.039 54.882 54.840 0.004 0.000 0.970 54 L CB -0.804 41.281 42.059 0.044 0.000 1.268 54 L HN 0.365 nan 8.230 nan 0.000 0.485 55 P HA -0.169 nan 4.420 nan 0.000 0.219 55 P C -0.095 177.195 177.300 -0.017 0.000 1.146 55 P CA 1.325 64.411 63.100 -0.023 0.000 0.808 55 P CB 0.256 31.943 31.700 -0.021 0.000 0.779 56 K N 1.017 121.410 120.400 -0.013 0.000 2.646 56 K HA 0.152 4.472 4.320 0.000 0.000 0.210 56 K C 0.173 176.773 176.600 0.000 0.000 1.020 56 K CA -0.432 55.850 56.287 -0.008 0.000 1.040 56 K CB 1.058 33.551 32.500 -0.011 0.000 1.253 56 K HN 0.175 nan 8.250 nan 0.000 0.532 57 Q N 2.921 122.728 119.800 0.012 0.000 2.283 57 Q HA 0.070 4.410 4.340 0.000 0.000 0.301 57 Q C -1.993 174.034 176.000 0.045 0.000 1.063 57 Q CA -0.714 55.112 55.803 0.039 0.000 0.952 57 Q CB -0.048 28.716 28.738 0.044 0.000 1.166 57 Q HN 0.176 nan 8.270 nan 0.000 0.381 58 P HA 0.016 nan 4.420 nan 0.000 0.293 58 P C 0.253 177.618 177.300 0.108 0.000 1.304 58 P CA -0.315 62.822 63.100 0.061 0.000 0.767 58 P CB 0.874 32.584 31.700 0.018 0.000 1.247 59 S N -1.248 114.513 115.700 0.102 0.000 2.442 59 S HA -0.063 4.407 4.470 0.000 0.000 0.236 59 S C 0.754 175.432 174.600 0.130 0.000 1.007 59 S CA 0.811 59.071 58.200 0.101 0.000 0.965 59 S CB -0.549 62.700 63.200 0.082 0.000 0.773 59 S HN 0.275 nan 8.310 nan 0.000 0.504 60 K N 2.352 122.873 120.400 0.203 0.000 2.414 60 K HA 0.631 4.951 4.320 0.000 0.000 0.251 60 K C 0.137 176.829 176.600 0.153 0.000 1.037 60 K CA -0.087 56.312 56.287 0.186 0.000 0.980 60 K CB 0.992 33.636 32.500 0.240 0.000 1.280 60 K HN 0.351 nan 8.250 nan 0.000 0.451 61 A N 2.678 125.548 122.820 0.083 0.000 2.307 61 A HA 0.215 4.535 4.320 0.000 0.000 0.271 61 A C 0.139 177.720 177.584 -0.005 0.000 1.188 61 A CA 0.200 52.271 52.037 0.058 0.000 0.810 61 A CB 0.244 19.271 19.000 0.045 0.000 1.123 61 A HN 0.484 nan 8.150 nan 0.000 0.509 62 K N -0.789 119.628 120.400 0.029 0.000 2.208 62 K HA 0.430 4.750 4.320 0.000 0.000 0.247 62 K C -0.471 176.166 176.600 0.062 0.000 0.953 62 K CA -0.296 56.020 56.287 0.049 0.000 0.837 62 K CB 1.239 33.865 32.500 0.210 0.000 1.131 62 K HN 0.535 nan 8.250 nan 0.000 0.431 63 R N 1.617 122.129 120.500 0.020 0.000 3.268 63 R HA 0.137 4.477 4.340 0.000 0.000 0.217 63 R C -0.463 175.817 176.300 -0.034 0.000 1.568 63 R CA -0.367 55.702 56.100 -0.051 0.000 1.322 63 R CB 0.121 30.339 30.300 -0.137 0.000 1.280 63 R HN 0.132 nan 8.270 nan 0.000 0.667 64 V N 5.403 125.337 119.914 0.033 0.000 2.356 64 V HA 0.148 4.268 4.120 0.000 0.000 0.258 64 V C 0.030 176.073 176.094 -0.085 0.000 1.065 64 V CA -0.566 61.753 62.300 0.032 0.000 0.935 64 V CB 0.423 32.300 31.823 0.090 0.000 1.061 64 V HN 0.573 nan 8.190 nan 0.000 0.484 65 L N 8.012 129.103 121.223 -0.219 0.000 2.397 65 L HA 0.631 4.971 4.340 0.000 0.000 0.271 65 L C -0.255 176.575 176.870 -0.066 0.000 1.148 65 L CA 0.008 54.739 54.840 -0.182 0.000 0.825 65 L CB 1.467 43.317 42.059 -0.348 0.000 1.117 65 L HN 0.645 nan 8.230 nan 0.000 0.456 66 V N 2.709 122.613 119.914 -0.016 0.000 2.823 66 V HA 0.641 4.761 4.120 0.000 0.000 0.312 66 V C -0.662 175.450 176.094 0.030 0.000 1.072 66 V CA -0.620 61.691 62.300 0.018 0.000 0.937 66 V CB 1.895 33.736 31.823 0.030 0.000 1.013 66 V HN 0.484 nan 8.190 nan 0.000 0.430 67 V N 4.337 124.273 119.914 0.036 0.000 2.383 67 V HA 0.416 4.536 4.120 0.000 0.000 0.261 67 V C -2.366 173.743 176.094 0.024 0.000 0.987 67 V CA -1.033 61.288 62.300 0.034 0.000 0.853 67 V CB 0.957 32.807 31.823 0.045 0.000 1.095 67 V HN 0.896 nan 8.190 nan 0.000 0.461 68 P HA 0.258 nan 4.420 nan 0.000 0.277 68 P C -0.015 177.295 177.300 0.016 0.000 1.240 68 P CA 0.032 63.144 63.100 0.019 0.000 0.798 68 P CB 1.633 33.352 31.700 0.031 0.000 0.979 69 S N 0.585 116.291 115.700 0.010 0.000 2.592 69 S HA 0.076 4.546 4.470 0.000 0.000 0.271 69 S C 1.766 176.377 174.600 0.019 0.000 1.326 69 S CA -0.217 57.990 58.200 0.011 0.000 1.024 69 S CB 0.080 63.282 63.200 0.003 0.000 0.921 69 S HN 0.499 nan 8.310 nan 0.000 0.527 70 S N 2.302 118.013 115.700 0.018 0.000 2.392 70 S HA -0.186 4.284 4.470 0.000 0.000 0.232 70 S C 1.579 176.199 174.600 0.033 0.000 1.041 70 S CA 2.196 60.410 58.200 0.022 0.000 1.026 70 S CB -0.546 62.663 63.200 0.017 0.000 0.845 70 S HN 0.816 nan 8.310 nan 0.000 0.465 71 E N 0.410 120.629 120.200 0.033 0.000 2.007 71 E HA -0.230 4.120 4.350 0.000 0.000 0.194 71 E C 2.353 179.003 176.600 0.083 0.000 0.999 71 E CA 1.584 58.012 56.400 0.047 0.000 0.811 71 E CB -0.272 29.446 29.700 0.031 0.000 0.762 71 E HN 0.836 nan 8.360 nan 0.000 0.450 72 Q N 1.007 120.848 119.800 0.068 0.000 2.364 72 Q HA -0.106 4.234 4.340 0.000 0.000 0.207 72 Q C 2.200 178.277 176.000 0.130 0.000 0.970 72 Q CA 0.688 56.550 55.803 0.099 0.000 0.888 72 Q CB -0.347 28.409 28.738 0.030 0.000 0.951 72 Q HN 0.285 nan 8.270 nan 0.000 0.469 73 L N 1.133 122.407 121.223 0.084 0.000 2.021 73 L HA -0.249 4.092 4.340 0.000 0.000 0.215 73 L C 2.193 179.105 176.870 0.071 0.000 1.074 73 L CA 1.731 56.611 54.840 0.066 0.000 0.760 73 L CB -0.215 41.868 42.059 0.040 0.000 0.889 73 L HN 0.248 nan 8.230 nan 0.000 0.433 74 E N -0.789 119.451 120.200 0.066 0.000 2.267 74 E HA -0.237 4.113 4.350 0.000 0.000 0.197 74 E C 1.858 178.411 176.600 -0.077 0.000 0.998 74 E CA 1.398 57.790 56.400 -0.013 0.000 0.830 74 E CB -0.139 29.532 29.700 -0.048 0.000 0.751 74 E HN 0.668 nan 8.360 nan 0.000 0.491 75 Y N -0.103 120.202 120.300 0.007 0.000 2.389 75 Y HA 0.085 4.636 4.550 0.000 0.000 0.292 75 Y C 2.364 178.272 175.900 0.014 0.000 1.117 75 Y CA 0.713 58.819 58.100 0.010 0.000 1.195 75 Y CB -0.178 38.288 38.460 0.010 0.000 1.076 75 Y HN -0.001 nan 8.280 nan 0.000 0.548 76 A N 0.373 123.295 122.820 0.169 0.000 1.972 76 A HA -0.223 4.097 4.320 0.000 0.000 0.219 76 A C 2.112 179.736 177.584 0.066 0.000 1.169 76 A CA 1.602 53.702 52.037 0.104 0.000 0.635 76 A CB -0.639 18.409 19.000 0.080 0.000 0.810 76 A HN 0.399 nan 8.150 nan 0.000 0.446 77 K N -0.122 120.306 120.400 0.046 0.000 2.304 77 K HA -0.219 4.101 4.320 0.000 0.000 0.204 77 K C 1.293 177.900 176.600 0.012 0.000 1.044 77 K CA 1.871 58.169 56.287 0.017 0.000 0.932 77 K CB -0.077 32.420 32.500 -0.004 0.000 0.735 77 K HN 0.571 nan 8.250 nan 0.000 0.468 78 K N -1.949 118.468 120.400 0.029 0.000 2.435 78 K HA 0.159 4.479 4.320 0.000 0.000 0.199 78 K C 1.461 178.093 176.600 0.054 0.000 1.153 78 K CA 0.464 56.770 56.287 0.031 0.000 0.974 78 K CB 0.694 33.206 32.500 0.020 0.000 0.997 78 K HN 0.013 nan 8.250 nan 0.000 0.547 79 A N 1.739 124.602 122.820 0.072 0.000 2.239 79 A HA -0.020 4.300 4.320 0.000 0.000 0.209 79 A C 0.874 178.489 177.584 0.051 0.000 1.171 79 A CA 0.639 52.719 52.037 0.071 0.000 0.768 79 A CB -0.405 18.649 19.000 0.090 0.000 0.790 79 A HN 0.213 nan 8.150 nan 0.000 0.478 80 S N -0.434 115.289 115.700 0.038 0.000 3.711 80 S HA -0.092 4.378 4.470 0.000 0.000 0.374 80 S C -1.708 172.907 174.600 0.025 0.000 0.969 80 S CA 0.308 58.524 58.200 0.027 0.000 1.198 80 S CB -1.162 62.053 63.200 0.025 0.000 0.903 80 S HN 0.649 nan 8.310 nan 0.000 0.493 81 P HA 0.286 nan 4.420 nan 0.000 0.274 81 P C 0.765 178.065 177.300 0.000 0.000 1.237 81 P CA -0.464 62.647 63.100 0.018 0.000 0.793 81 P CB 0.828 32.541 31.700 0.022 0.000 0.977 82 K N 1.075 121.466 120.400 -0.015 0.000 2.025 82 K HA 0.032 4.353 4.320 0.000 0.000 0.207 82 K C 0.592 177.170 176.600 -0.038 0.000 1.049 82 K CA 1.189 57.456 56.287 -0.034 0.000 0.933 82 K CB -0.373 32.092 32.500 -0.059 0.000 0.714 82 K HN 0.334 nan 8.250 nan 0.000 0.438 83 V N -1.079 118.810 119.914 -0.043 0.000 3.216 83 V HA 0.593 4.713 4.120 0.000 0.000 0.302 83 V C -1.877 174.204 176.094 -0.021 0.000 1.286 83 V CA -0.668 61.612 62.300 -0.034 0.000 1.048 83 V CB 2.097 33.892 31.823 -0.048 0.000 1.081 83 V HN -0.176 nan 8.190 nan 0.000 0.442 84 V N 5.277 125.187 119.914 -0.006 0.000 3.012 84 V HA 0.793 4.913 4.120 0.000 0.000 0.307 84 V C -1.685 174.417 176.094 0.013 0.000 1.166 84 V CA -0.362 61.942 62.300 0.006 0.000 0.974 84 V CB 2.051 33.880 31.823 0.010 0.000 1.040 84 V HN 0.840 nan 8.190 nan 0.000 0.428 85 I N 3.899 124.482 120.570 0.022 0.000 2.769 85 I HA 0.640 4.811 4.170 0.000 0.000 0.298 85 I C 0.299 176.431 176.117 0.025 0.000 1.128 85 I CA -0.190 61.126 61.300 0.026 0.000 1.031 85 I CB 2.612 40.634 38.000 0.036 0.000 1.235 85 I HN 0.807 nan 8.210 nan 0.000 0.423 86 T N 0.430 114.996 114.554 0.021 0.000 2.902 86 T HA 0.357 4.707 4.350 0.000 0.000 0.280 86 T C 1.115 175.827 174.700 0.019 0.000 0.992 86 T CA -0.692 61.420 62.100 0.019 0.000 1.015 86 T CB 1.444 70.321 68.868 0.016 0.000 1.044 86 T HN 0.617 nan 8.240 nan 0.000 0.520 87 R N 0.633 121.144 120.500 0.017 0.000 2.133 87 R HA -0.167 4.173 4.340 0.000 0.000 0.247 87 R C 1.729 178.037 176.300 0.013 0.000 1.151 87 R CA 1.744 57.852 56.100 0.014 0.000 0.971 87 R CB -0.566 29.740 30.300 0.011 0.000 0.866 87 R HN 0.779 nan 8.270 nan 0.000 0.447 88 E N 0.389 120.596 120.200 0.012 0.000 2.001 88 E HA -0.207 4.143 4.350 0.000 0.000 0.195 88 E C 1.718 178.325 176.600 0.012 0.000 1.002 88 E CA 1.127 57.534 56.400 0.010 0.000 0.819 88 E CB -0.341 29.365 29.700 0.009 0.000 0.769 88 E HN 0.460 nan 8.360 nan 0.000 0.454 89 E N 0.720 120.928 120.200 0.013 0.000 2.516 89 E HA -0.066 4.284 4.350 0.000 0.000 0.199 89 E C 2.042 178.651 176.600 0.015 0.000 1.069 89 E CA -0.144 56.264 56.400 0.013 0.000 0.876 89 E CB -0.069 29.639 29.700 0.013 0.000 0.843 89 E HN 0.159 nan 8.360 nan 0.000 0.530 90 L N 0.223 121.457 121.223 0.017 0.000 2.131 90 L HA -0.232 4.108 4.340 0.000 0.000 0.210 90 L C 2.268 179.146 176.870 0.013 0.000 1.092 90 L CA 1.214 56.065 54.840 0.018 0.000 0.759 90 L CB -0.252 41.819 42.059 0.020 0.000 0.903 90 L HN 0.267 nan 8.230 nan 0.000 0.435 91 Q N -0.180 119.627 119.800 0.011 0.000 2.234 91 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 91 Q C 1.970 177.975 176.000 0.007 0.000 0.980 91 Q CA 1.326 57.134 55.803 0.008 0.000 0.869 91 Q CB 0.083 28.825 28.738 0.007 0.000 0.912 91 Q HN 0.509 nan 8.270 nan 0.000 0.436 92 K N -0.064 120.341 120.400 0.009 0.000 2.242 92 K HA 0.072 4.392 4.320 0.000 0.000 0.200 92 K C 1.721 178.326 176.600 0.008 0.000 1.050 92 K CA 0.335 56.626 56.287 0.008 0.000 0.981 92 K CB 0.242 32.747 32.500 0.008 0.000 0.795 92 K HN 0.164 nan 8.250 nan 0.000 0.477 93 L N 1.772 123.001 121.223 0.011 0.000 2.549 93 L HA -0.098 4.243 4.340 0.000 0.000 0.229 93 L C 0.839 177.714 176.870 0.008 0.000 1.158 93 L CA 0.643 55.489 54.840 0.011 0.000 0.842 93 L CB -0.624 41.445 42.059 0.017 0.000 0.952 93 L HN 0.206 nan 8.230 nan 0.000 0.452 94 Q N 1.175 120.979 119.800 0.006 0.000 2.434 94 Q HA -0.022 4.318 4.340 0.000 0.000 0.155 94 Q C 1.105 177.106 176.000 0.002 0.000 1.025 94 Q CA 0.599 56.404 55.803 0.003 0.000 0.960 94 Q CB -0.364 28.376 28.738 0.003 0.000 1.654 94 Q HN 0.590 nan 8.270 nan 0.000 0.414 95 G N 0.438 109.238 108.800 0.001 0.000 3.259 95 G HA2 -0.182 3.779 3.960 0.000 0.000 0.217 95 G HA3 -0.182 3.779 3.960 0.000 0.000 0.217 95 G C 0.009 174.909 174.900 0.000 0.000 0.993 95 G CA -0.750 44.350 45.100 -0.000 0.000 0.836 95 G HN 0.410 nan 8.290 nan 0.000 0.514 96 Q N 1.734 121.535 119.800 0.002 0.000 2.780 96 Q HA 0.301 4.641 4.340 0.000 0.000 0.234 96 Q C 1.352 177.353 176.000 0.002 0.000 1.355 96 Q CA 0.042 55.847 55.803 0.003 0.000 0.919 96 Q CB 0.490 29.231 28.738 0.005 0.000 1.645 96 Q HN 0.462 nan 8.270 nan 0.000 0.568 97 K N 1.043 121.442 120.400 -0.001 0.000 2.030 97 K HA -0.319 4.001 4.320 0.000 0.000 0.222 97 K C 1.946 178.546 176.600 -0.001 0.000 1.056 97 K CA 1.910 58.195 56.287 -0.003 0.000 0.957 97 K CB -0.064 32.434 32.500 -0.004 0.000 0.727 97 K HN 0.207 nan 8.250 nan 0.000 0.452 98 R N 0.810 121.311 120.500 0.000 0.000 2.103 98 R HA -0.117 4.223 4.340 0.000 0.000 0.234 98 R C -1.000 175.304 176.300 0.006 0.000 1.132 98 R CA 1.848 57.949 56.100 0.002 0.000 0.925 98 R CB -1.527 28.774 30.300 0.001 0.000 0.842 98 R HN 0.114 nan 8.270 nan 0.000 0.430 99 P HA -0.200 nan 4.420 nan 0.000 0.217 99 P C 1.431 178.746 177.300 0.026 0.000 1.162 99 P CA 1.555 64.665 63.100 0.017 0.000 0.901 99 P CB -0.124 31.586 31.700 0.017 0.000 0.793 100 V N 0.053 119.977 119.914 0.018 0.000 2.255 100 V HA -0.294 3.826 4.120 0.000 0.000 0.247 100 V C 2.273 178.372 176.094 0.009 0.000 1.051 100 V CA 2.049 64.358 62.300 0.014 0.000 1.018 100 V CB -1.040 30.781 31.823 -0.005 0.000 0.641 100 V HN 0.172 nan 8.190 nan 0.000 0.445 101 K N -0.143 120.258 120.400 0.001 0.000 2.147 101 K HA -0.225 4.095 4.320 0.000 0.000 0.205 101 K C 2.192 178.798 176.600 0.010 0.000 1.049 101 K CA 1.485 57.770 56.287 -0.003 0.000 0.936 101 K CB -0.219 32.276 32.500 -0.008 0.000 0.722 101 K HN 0.431 nan 8.250 nan 0.000 0.446 102 K N 1.660 122.070 120.400 0.017 0.000 1.969 102 K HA -0.187 4.133 4.320 0.000 0.000 0.216 102 K C 2.082 178.710 176.600 0.047 0.000 1.048 102 K CA 1.451 57.751 56.287 0.021 0.000 0.948 102 K CB -0.269 32.239 32.500 0.015 0.000 0.726 102 K HN 0.011 nan 8.250 nan 0.000 0.442 103 L N 0.772 122.045 121.223 0.083 0.000 1.997 103 L HA -0.273 4.067 4.340 0.000 0.000 0.216 103 L C 2.777 179.824 176.870 0.297 0.000 1.074 103 L CA 1.602 56.553 54.840 0.184 0.000 0.763 103 L CB -0.791 41.405 42.059 0.229 0.000 0.890 103 L HN 0.454 nan 8.230 nan 0.000 0.434 104 A N 0.027 122.940 122.820 0.156 0.000 1.884 104 A HA -0.315 4.005 4.320 0.000 0.000 0.219 104 A C 2.356 179.983 177.584 0.071 0.000 1.197 104 A CA 2.449 54.512 52.037 0.044 0.000 0.637 104 A CB -0.601 18.358 19.000 -0.068 0.000 0.827 104 A HN 0.337 nan 8.150 nan 0.000 0.450 105 R N -0.256 120.265 120.500 0.035 0.000 2.090 105 R HA -0.111 4.229 4.340 0.000 0.000 0.228 105 R C 2.022 178.320 176.300 -0.003 0.000 1.110 105 R CA 2.063 58.164 56.100 0.003 0.000 0.973 105 R CB -0.262 30.033 30.300 -0.008 0.000 0.869 105 R HN 0.694 nan 8.270 nan 0.000 0.440 106 Q N -1.150 118.654 119.800 0.007 0.000 2.280 106 Q HA 0.265 4.605 4.340 0.000 0.000 0.228 106 Q C -0.145 175.821 176.000 -0.056 0.000 0.857 106 Q CA -0.020 55.764 55.803 -0.031 0.000 0.939 106 Q CB -0.130 28.584 28.738 -0.039 0.000 1.114 106 Q HN 0.095 nan 8.270 nan 0.000 0.514 107 N N 0.794 119.470 118.700 -0.039 0.000 2.408 107 N HA 0.131 4.871 4.740 0.000 0.000 0.260 107 N C 0.116 175.510 175.510 -0.192 0.000 1.242 107 N CA 0.143 53.067 53.050 -0.211 0.000 0.959 107 N CB 0.887 39.089 38.487 -0.475 0.000 1.201 107 N HN 0.252 nan 8.380 nan 0.000 0.511 108 E N -0.504 119.468 120.200 -0.381 0.000 2.399 108 E HA 0.130 4.480 4.350 0.000 0.000 0.206 108 E C -0.527 175.725 176.600 -0.580 0.000 0.812 108 E CA 0.239 56.355 56.400 -0.474 0.000 1.138 108 E CB 0.647 29.983 29.700 -0.606 0.000 1.140 108 E HN 0.495 nan 8.360 nan 0.000 0.536 109 W N 0.399 121.556 121.300 -0.239 0.000 2.683 109 W HA 0.458 5.118 4.660 0.000 0.000 0.329 109 W C -1.183 175.089 176.519 -0.412 0.000 1.037 109 W CA -0.762 56.511 57.345 -0.121 0.000 1.232 109 W CB 1.024 30.489 29.460 0.007 0.000 1.390 109 W HN -0.132 nan 8.180 nan 0.000 0.465 110 F N 4.246 124.285 119.950 0.149 0.000 2.453 110 F HA 0.356 4.883 4.527 0.000 0.000 0.358 110 F C -0.498 175.305 175.800 0.005 0.000 1.129 110 F CA -0.776 57.258 58.000 0.057 0.000 1.200 110 F CB 0.207 39.236 39.000 0.048 0.000 1.431 110 F HN -0.074 nan 8.300 nan 0.000 0.503 111 L N 4.897 126.152 121.223 0.053 0.000 2.278 111 L HA 0.472 4.812 4.340 0.000 0.000 0.287 111 L C 0.089 176.986 176.870 0.046 0.000 1.072 111 L CA -0.352 54.491 54.840 0.004 0.000 0.819 111 L CB 0.406 42.453 42.059 -0.021 0.000 1.176 111 L HN 0.408 nan 8.230 nan 0.000 0.435 112 I N -0.272 120.323 120.570 0.041 0.000 2.499 112 I HA 0.508 4.678 4.170 0.000 0.000 0.288 112 I C -0.157 175.962 176.117 0.003 0.000 1.048 112 I CA -0.844 60.477 61.300 0.036 0.000 1.062 112 I CB 1.717 39.752 38.000 0.057 0.000 1.238 112 I HN 0.420 nan 8.210 nan 0.000 0.426 113 N N 4.575 123.272 118.700 -0.005 0.000 2.416 113 N HA 0.033 4.773 4.740 0.000 0.000 0.246 113 N C 0.680 176.181 175.510 -0.016 0.000 1.260 113 N CA 0.398 53.434 53.050 -0.023 0.000 0.897 113 N CB 1.311 39.788 38.487 -0.016 0.000 1.110 113 N HN 0.795 nan 8.380 nan 0.000 0.439 114 Q N 1.530 121.317 119.800 -0.023 0.000 2.181 114 Q HA -0.176 4.164 4.340 0.000 0.000 0.205 114 Q C 1.174 177.170 176.000 -0.007 0.000 0.980 114 Q CA 1.518 57.313 55.803 -0.014 0.000 0.862 114 Q CB 0.087 28.815 28.738 -0.018 0.000 0.905 114 Q HN 0.691 nan 8.270 nan 0.000 0.429 115 E N 0.434 120.630 120.200 -0.007 0.000 2.150 115 E HA -0.061 4.289 4.350 0.000 0.000 0.193 115 E C 0.664 177.265 176.600 0.002 0.000 0.985 115 E CA 0.269 56.667 56.400 -0.003 0.000 0.814 115 E CB 0.100 29.798 29.700 -0.003 0.000 0.752 115 E HN 0.155 nan 8.360 nan 0.000 0.466 119 L N 0.398 121.626 121.223 0.008 0.000 2.263 119 L HA -0.207 4.133 4.340 0.000 0.000 0.216 119 L C 2.886 179.762 176.870 0.009 0.000 1.111 119 L CA 1.359 56.203 54.840 0.007 0.000 0.773 119 L CB -0.454 41.611 42.059 0.009 0.000 0.906 119 L HN 0.543 nan 8.230 nan 0.000 0.439 120 A N 0.465 123.294 122.820 0.015 0.000 1.978 120 A HA -0.176 4.144 4.320 0.000 0.000 0.220 120 A C 2.365 179.954 177.584 0.007 0.000 1.170 120 A CA 1.735 53.784 52.037 0.019 0.000 0.636 120 A CB -1.137 17.884 19.000 0.035 0.000 0.810 120 A HN 0.460 nan 8.150 nan 0.000 0.448 121 G N -1.319 107.484 108.800 0.006 0.000 2.559 121 G HA2 -0.100 3.860 3.960 0.000 0.000 0.216 121 G HA3 -0.100 3.860 3.960 0.000 0.000 0.216 121 G C 1.680 176.577 174.900 -0.006 0.000 1.126 121 G CA 0.761 45.861 45.100 0.001 0.000 0.778 121 G HN 0.591 nan 8.290 nan 0.000 0.543 122 R N -0.234 120.262 120.500 -0.007 0.000 2.098 122 R HA 0.180 4.520 4.340 0.000 0.000 0.203 122 R C 2.235 178.527 176.300 -0.014 0.000 1.166 122 R CA 0.457 56.552 56.100 -0.009 0.000 1.090 122 R CB -0.422 29.875 30.300 -0.004 0.000 0.992 122 R HN 0.410 nan 8.270 nan 0.000 0.477 123 I N 0.518 121.080 120.570 -0.013 0.000 3.444 123 I HA 0.016 4.186 4.170 0.000 0.000 0.287 123 I C 1.107 177.204 176.117 -0.033 0.000 1.302 123 I CA 1.286 62.577 61.300 -0.016 0.000 1.368 123 I CB -0.245 37.752 38.000 -0.004 0.000 1.048 123 I HN 0.125 nan 8.210 nan 0.000 0.487 124 L N 0.472 121.661 121.223 -0.056 0.000 2.885 124 L HA 0.521 4.861 4.340 0.000 0.000 0.251 124 L C 2.179 178.977 176.870 -0.121 0.000 1.071 124 L CA 1.172 55.947 54.840 -0.110 0.000 0.956 124 L CB -0.293 41.669 42.059 -0.162 0.000 1.483 124 L HN 0.106 nan 8.230 nan 0.000 0.525 125 G N 1.819 110.571 108.800 -0.080 0.000 2.672 125 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 125 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 125 G C -0.593 174.278 174.900 -0.048 0.000 1.238 125 G CA 1.334 46.402 45.100 -0.054 0.000 0.791 125 G HN 0.414 nan 8.290 nan 0.000 0.606 126 P HA -0.022 nan 4.420 nan 0.000 0.223 126 P C 1.513 178.790 177.300 -0.039 0.000 1.144 126 P CA 1.854 64.937 63.100 -0.030 0.000 0.783 126 P CB -0.045 31.642 31.700 -0.022 0.000 0.771 127 A N -1.122 121.663 122.820 -0.059 0.000 1.956 127 A HA 0.056 4.376 4.320 0.000 0.000 0.212 127 A C 2.066 179.593 177.584 -0.094 0.000 1.188 127 A CA 0.526 52.524 52.037 -0.066 0.000 0.675 127 A CB -1.081 17.881 19.000 -0.064 0.000 0.845 127 A HN 0.158 nan 8.150 nan 0.000 0.455 128 L N -0.394 120.744 121.223 -0.142 0.000 2.116 128 L HA 0.265 4.605 4.340 0.000 0.000 0.200 128 L C 2.430 179.221 176.870 -0.132 0.000 1.084 128 L CA 2.064 56.784 54.840 -0.200 0.000 0.766 128 L CB -1.242 40.586 42.059 -0.384 0.000 0.930 128 L HN 0.322 nan 8.230 nan 0.000 0.453 129 G N 0.407 109.166 108.800 -0.067 0.000 2.816 129 G HA2 -0.352 3.608 3.960 0.000 0.000 0.229 129 G HA3 -0.352 3.608 3.960 0.000 0.000 0.229 129 G C -0.419 174.494 174.900 0.021 0.000 1.158 129 G CA 1.454 46.572 45.100 0.030 0.000 0.761 129 G HN 0.442 nan 8.290 nan 0.000 0.636 130 P HA -0.036 nan 4.420 nan 0.000 0.218 130 P C 1.427 178.716 177.300 -0.019 0.000 1.146 130 P CA 1.065 64.162 63.100 -0.005 0.000 0.813 130 P CB 0.044 31.737 31.700 -0.012 0.000 0.778 131 R N -1.277 119.192 120.500 -0.052 0.000 2.586 131 R HA 0.405 4.745 4.340 0.000 0.000 0.336 131 R C 0.411 176.631 176.300 -0.134 0.000 1.060 131 R CA 0.036 56.092 56.100 -0.072 0.000 1.079 131 R CB -0.731 29.528 30.300 -0.069 0.000 1.317 131 R HN 0.034 nan 8.270 nan 0.000 0.568 132 G N 2.231 110.938 108.800 -0.156 0.000 2.290 132 G HA2 -0.343 3.617 3.960 0.000 0.000 0.270 132 G HA3 -0.343 3.617 3.960 0.000 0.000 0.270 132 G C -0.652 173.849 174.900 -0.664 0.000 0.891 132 G CA 0.564 45.467 45.100 -0.328 0.000 1.321 132 G HN 0.334 nan 8.290 nan 0.000 0.425 133 K N 0.249 120.178 120.400 -0.786 0.000 2.443 133 K HA 0.820 5.141 4.320 0.000 0.000 0.251 133 K C -0.674 175.437 176.600 -0.816 0.000 0.972 133 K CA -1.049 54.707 56.287 -0.885 0.000 0.833 133 K CB 1.989 34.215 32.500 -0.456 0.000 1.317 133 K HN 0.141 nan 8.250 nan 0.000 0.441 134 F N 1.166 121.147 119.950 0.053 0.000 2.563 134 F HA 0.446 4.973 4.527 0.000 0.000 0.316 134 F C -2.108 173.858 175.800 0.277 0.000 1.076 134 F CA -2.212 55.875 58.000 0.145 0.000 0.921 134 F CB 2.239 41.368 39.000 0.214 0.000 1.209 134 F HN 0.366 nan 8.300 nan 0.000 0.462 135 P HA 0.330 nan 4.420 nan 0.000 0.279 135 P C -0.942 176.489 177.300 0.219 0.000 1.276 135 P CA -0.329 62.944 63.100 0.288 0.000 0.801 135 P CB 2.181 33.977 31.700 0.160 0.000 1.127 136 T N -0.614 114.016 114.554 0.125 0.000 3.047 136 T HA 0.363 4.713 4.350 0.000 0.000 0.340 136 T C -3.069 171.672 174.700 0.068 0.000 1.421 136 T CA -1.546 60.609 62.100 0.092 0.000 1.090 136 T CB 0.988 69.881 68.868 0.041 0.000 1.292 136 T HN 0.179 nan 8.240 nan 0.000 0.480 137 P HA 0.200 nan 4.420 nan 0.000 0.257 137 P C -0.040 177.200 177.300 -0.100 0.000 1.227 137 P CA -0.433 62.667 63.100 -0.001 0.000 0.981 137 P CB -0.304 31.394 31.700 -0.003 0.000 1.044 138 L N 7.213 128.360 121.223 -0.125 0.000 2.540 138 L HA 0.160 4.500 4.340 0.000 0.000 0.276 138 L C -2.033 174.648 176.870 -0.315 0.000 1.212 138 L CA -1.189 53.484 54.840 -0.278 0.000 0.893 138 L CB -0.729 41.272 42.059 -0.095 0.000 1.138 138 L HN 0.217 nan 8.230 nan 0.000 0.491 139 P HA 0.110 nan 4.420 nan 0.000 0.270 139 P C -0.312 176.890 177.300 -0.163 0.000 1.223 139 P CA 0.137 63.069 63.100 -0.280 0.000 0.785 139 P CB 0.482 32.009 31.700 -0.288 0.000 0.923 140 N N -1.441 117.190 118.700 -0.114 0.000 2.512 140 N HA -0.052 4.688 4.740 0.000 0.000 0.183 140 N C 0.301 175.768 175.510 -0.073 0.000 1.073 140 N CA 0.572 53.576 53.050 -0.076 0.000 0.911 140 N CB -0.634 37.818 38.487 -0.059 0.000 0.964 140 N HN 0.540 nan 8.380 nan 0.000 0.447 141 T N -2.418 112.081 114.554 -0.092 0.000 2.903 141 T HA 0.342 4.692 4.350 0.000 0.000 0.314 141 T C 1.446 176.071 174.700 -0.125 0.000 1.078 141 T CA -0.228 61.807 62.100 -0.107 0.000 1.114 141 T CB 1.444 70.240 68.868 -0.121 0.000 0.987 141 T HN 0.100 nan 8.240 nan 0.000 0.548 142 A N 1.635 124.342 122.820 -0.188 0.000 1.845 142 A HA -0.002 4.318 4.320 0.000 0.000 0.215 142 A C 1.483 178.738 177.584 -0.549 0.000 1.195 142 A CA 1.216 53.047 52.037 -0.343 0.000 0.616 142 A CB -0.907 17.826 19.000 -0.445 0.000 0.832 142 A HN 0.901 nan 8.150 nan 0.000 0.443 143 D N -0.143 119.931 120.400 -0.544 0.000 2.429 143 D HA 0.150 4.790 4.640 0.000 0.000 0.253 143 D C 0.255 176.463 176.300 -0.153 0.000 1.294 143 D CA -0.034 53.744 54.000 -0.369 0.000 1.063 143 D CB 0.038 40.672 40.800 -0.277 0.000 1.096 143 D HN 0.172 nan 8.370 nan 0.000 0.516 144 I N 1.704 122.227 120.570 -0.079 0.000 4.057 144 I HA 0.012 4.182 4.170 0.000 0.000 0.334 144 I C 1.735 177.898 176.117 0.077 0.000 1.308 144 I CA 0.307 61.610 61.300 0.004 0.000 1.125 144 I CB 0.154 38.170 38.000 0.028 0.000 1.034 144 I HN 0.157 nan 8.210 nan 0.000 0.401 145 S N 0.607 116.344 115.700 0.062 0.000 2.343 145 S HA -0.157 4.313 4.470 0.000 0.000 0.219 145 S C 1.793 176.443 174.600 0.083 0.000 1.033 145 S CA 1.334 59.581 58.200 0.080 0.000 1.014 145 S CB -0.360 62.883 63.200 0.072 0.000 0.915 145 S HN 0.428 nan 8.310 nan 0.000 0.435 146 E N 0.336 120.578 120.200 0.070 0.000 2.209 146 E HA -0.139 4.211 4.350 0.000 0.000 0.196 146 E C 1.651 178.304 176.600 0.088 0.000 0.993 146 E CA 0.753 57.187 56.400 0.057 0.000 0.819 146 E CB -0.314 29.407 29.700 0.036 0.000 0.745 146 E HN 0.674 nan 8.360 nan 0.000 0.477 147 Y N 0.924 121.243 120.300 0.032 0.000 2.181 147 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 147 Y C 2.083 178.064 175.900 0.135 0.000 1.146 147 Y CA 1.196 59.348 58.100 0.085 0.000 1.164 147 Y CB 0.008 38.516 38.460 0.081 0.000 0.982 147 Y HN -0.028 nan 8.280 nan 0.000 0.515 148 I N 0.404 121.104 120.570 0.215 0.000 2.133 148 I HA -0.314 3.856 4.170 0.000 0.000 0.238 148 I C 1.932 178.082 176.117 0.056 0.000 1.074 148 I CA 1.294 62.674 61.300 0.133 0.000 1.342 148 I CB -1.759 36.312 38.000 0.117 0.000 1.053 148 I HN 0.294 nan 8.210 nan 0.000 0.404 149 N N 1.120 119.839 118.700 0.032 0.000 2.060 149 N HA -0.253 4.487 4.740 0.000 0.000 0.195 149 N C 1.961 177.428 175.510 -0.072 0.000 1.028 149 N CA 1.447 54.494 53.050 -0.005 0.000 0.861 149 N CB -0.629 37.860 38.487 0.003 0.000 1.029 149 N HN 0.406 nan 8.380 nan 0.000 0.428 150 R N 0.096 120.509 120.500 -0.144 0.000 2.097 150 R HA -0.113 4.227 4.340 0.000 0.000 0.236 150 R C 2.051 178.073 176.300 -0.463 0.000 1.135 150 R CA 1.550 57.461 56.100 -0.314 0.000 0.934 150 R CB -0.475 29.570 30.300 -0.424 0.000 0.846 150 R HN 0.152 nan 8.270 nan 0.000 0.431 151 F N 0.696 120.391 119.950 -0.426 0.000 2.293 151 F HA -0.064 4.463 4.527 0.000 0.000 0.300 151 F C 2.267 177.865 175.800 -0.337 0.000 1.086 151 F CA 1.190 58.831 58.000 -0.599 0.000 1.375 151 F CB -0.003 38.632 39.000 -0.609 0.000 1.045 151 F HN 0.041 nan 8.300 nan 0.000 0.516 152 K N 0.906 121.306 120.400 -0.001 0.000 2.555 152 K HA -0.075 4.245 4.320 0.000 0.000 0.193 152 K C 1.204 177.827 176.600 0.038 0.000 1.032 152 K CA 0.556 56.873 56.287 0.050 0.000 1.004 152 K CB 0.027 32.552 32.500 0.041 0.000 0.804 152 K HN 0.305 nan 8.250 nan 0.000 0.496 153 R N -1.633 118.860 120.500 -0.011 0.000 2.544 153 R HA 0.194 4.534 4.340 0.000 0.000 0.426 153 R C -0.474 175.841 176.300 0.025 0.000 0.943 153 R CA -0.335 55.784 56.100 0.032 0.000 1.162 153 R CB 0.490 30.793 30.300 0.005 0.000 1.588 153 R HN -0.114 nan 8.270 nan 0.000 0.563 154 S N 0.698 116.383 115.700 -0.025 0.000 2.638 154 S HA 0.732 5.202 4.470 0.000 0.000 0.298 154 S C -0.128 174.748 174.600 0.460 0.000 1.111 154 S CA -0.263 57.934 58.200 -0.004 0.000 1.027 154 S CB 1.671 64.533 63.200 -0.562 0.000 1.064 154 S HN 0.311 nan 8.310 nan 0.000 0.525 155 V N 1.548 121.748 119.914 0.477 0.000 3.165 155 V HA 0.849 4.969 4.120 0.000 0.000 0.309 155 V C -1.293 175.080 176.094 0.465 0.000 1.267 155 V CA -1.099 61.502 62.300 0.500 0.000 1.067 155 V CB 1.414 33.439 31.823 0.337 0.000 1.082 155 V HN 1.015 nan 8.190 nan 0.000 0.451 156 L N -0.540 120.853 121.223 0.282 0.000 2.434 156 L HA 0.875 5.215 4.340 0.000 0.000 0.260 156 L C -0.989 175.982 176.870 0.169 0.000 0.983 156 L CA -0.921 54.075 54.840 0.260 0.000 0.820 156 L CB 2.233 44.472 42.059 0.300 0.000 1.361 156 L HN 0.473 nan 8.230 nan 0.000 0.410 157 V N 2.984 123.008 119.914 0.183 0.000 2.223 157 V HA 0.078 4.198 4.120 0.000 0.000 0.249 157 V C 1.487 177.681 176.094 0.168 0.000 1.233 157 V CA -0.029 62.366 62.300 0.158 0.000 1.131 157 V CB 0.129 32.042 31.823 0.151 0.000 1.298 157 V HN 0.916 nan 8.190 nan 0.000 0.498 158 K N 2.070 122.552 120.400 0.136 0.000 2.152 158 K HA -0.134 4.186 4.320 0.000 0.000 0.206 158 K C 1.290 177.977 176.600 0.145 0.000 1.048 158 K CA 1.071 57.437 56.287 0.132 0.000 0.933 158 K CB 0.049 32.575 32.500 0.044 0.000 0.721 158 K HN 0.618 nan 8.250 nan 0.000 0.447 159 T N 0.621 115.246 114.554 0.117 0.000 2.902 159 T HA -0.012 4.338 4.350 0.000 0.000 0.301 159 T C 0.484 175.226 174.700 0.071 0.000 1.012 159 T CA 0.301 62.455 62.100 0.089 0.000 1.151 159 T CB 0.716 69.631 68.868 0.080 0.000 0.946 159 T HN 0.206 nan 8.240 nan 0.000 0.542 160 K N 2.106 122.541 120.400 0.059 0.000 2.374 160 K HA 0.141 4.461 4.320 0.000 0.000 0.202 160 K C -0.021 176.587 176.600 0.013 0.000 1.040 160 K CA 0.560 56.871 56.287 0.039 0.000 1.085 160 K CB 0.366 32.901 32.500 0.059 0.000 0.873 160 K HN 0.871 nan 8.250 nan 0.000 0.539 161 D N -2.690 117.714 120.400 0.007 0.000 4.323 161 D HA -0.091 4.549 4.640 0.000 0.000 0.212 161 D C -0.151 176.154 176.300 0.008 0.000 0.414 161 D CA -0.169 53.830 54.000 -0.001 0.000 0.642 161 D CB -0.444 40.358 40.800 0.004 0.000 1.625 161 D HN -0.118 nan 8.370 nan 0.000 0.089 162 Q N 0.425 120.240 119.800 0.025 0.000 2.193 162 Q HA 0.435 4.776 4.340 0.000 0.000 0.246 162 Q C -1.733 174.307 176.000 0.066 0.000 0.959 162 Q CA -1.473 54.355 55.803 0.041 0.000 0.904 162 Q CB 1.594 30.360 28.738 0.047 0.000 1.238 162 Q HN 0.044 nan 8.270 nan 0.000 0.469 163 P HA -0.055 nan 4.420 nan 0.000 0.231 163 P C -0.126 177.316 177.300 0.237 0.000 1.168 163 P CA 0.897 64.081 63.100 0.139 0.000 0.779 163 P CB 0.829 32.587 31.700 0.097 0.000 0.844 164 Q N -0.480 119.428 119.800 0.180 0.000 2.413 164 Q HA 0.527 4.867 4.340 0.000 0.000 0.276 164 Q C -1.584 174.519 176.000 0.170 0.000 1.099 164 Q CA -0.908 54.986 55.803 0.153 0.000 0.814 164 Q CB 3.129 31.901 28.738 0.056 0.000 1.379 164 Q HN -0.192 nan 8.270 nan 0.000 0.436 165 V N 3.124 123.123 119.914 0.142 0.000 2.630 165 V HA 0.588 4.708 4.120 0.000 0.000 0.305 165 V C -1.643 174.476 176.094 0.041 0.000 1.046 165 V CA -0.099 62.265 62.300 0.107 0.000 0.934 165 V CB 1.691 33.601 31.823 0.146 0.000 1.003 165 V HN 0.917 nan 8.190 nan 0.000 0.451 166 Q N 5.560 125.393 119.800 0.056 0.000 2.406 166 Q HA 0.616 4.956 4.340 0.000 0.000 0.244 166 Q C -2.024 174.020 176.000 0.074 0.000 0.884 166 Q CA -0.749 55.085 55.803 0.053 0.000 0.813 166 Q CB 1.698 30.468 28.738 0.054 0.000 1.368 166 Q HN 0.643 nan 8.270 nan 0.000 0.439 167 V N 0.595 120.559 119.914 0.083 0.000 2.656 167 V HA 0.553 4.673 4.120 0.000 0.000 0.307 167 V C 0.026 176.208 176.094 0.146 0.000 1.051 167 V CA -1.162 61.215 62.300 0.128 0.000 0.893 167 V CB 1.419 33.324 31.823 0.137 0.000 0.999 167 V HN 0.795 nan 8.190 nan 0.000 0.426 168 F N 3.363 123.339 119.950 0.043 0.000 2.594 168 F HA 0.129 4.656 4.527 0.000 0.000 0.384 168 F C 0.813 176.643 175.800 0.050 0.000 1.060 168 F CA 0.974 59.003 58.000 0.048 0.000 1.278 168 F CB 0.443 39.475 39.000 0.052 0.000 0.977 168 F HN 0.503 nan 8.300 nan 0.000 0.576 169 I N 3.358 123.510 120.570 -0.696 0.000 4.845 169 I HA 0.380 4.551 4.170 0.000 0.000 0.376 169 I C 0.149 175.983 176.117 -0.473 0.000 1.188 169 I CA 0.614 61.665 61.300 -0.414 0.000 1.390 169 I CB 0.438 38.330 38.000 -0.179 0.000 1.939 169 I HN 0.740 nan 8.210 nan 0.000 0.641 170 G N -0.458 107.914 108.800 -0.714 0.000 2.576 170 G HA2 0.563 4.523 3.960 0.000 0.000 0.290 170 G HA3 0.563 4.523 3.960 0.000 0.000 0.290 170 G C -1.049 173.647 174.900 -0.340 0.000 1.442 170 G CA 0.245 45.111 45.100 -0.390 0.000 0.792 170 G HN 0.089 nan 8.290 nan 0.000 0.491 171 T N -2.926 111.557 114.554 -0.118 0.000 2.831 171 T HA 0.508 4.859 4.350 0.000 0.000 0.287 171 T C 0.796 175.488 174.700 -0.014 0.000 1.070 171 T CA -0.223 61.867 62.100 -0.016 0.000 1.010 171 T CB 1.861 70.781 68.868 0.087 0.000 1.264 171 T HN 0.467 nan 8.240 nan 0.000 0.532 172 E N 1.192 121.395 120.200 0.004 0.000 2.449 172 E HA -0.150 4.201 4.350 0.000 0.000 0.206 172 E C 0.354 176.949 176.600 -0.008 0.000 1.064 172 E CA 1.394 57.790 56.400 -0.008 0.000 0.875 172 E CB -0.198 29.495 29.700 -0.011 0.000 0.796 172 E HN 0.681 nan 8.360 nan 0.000 0.550 176 P HA -0.200 nan 4.420 nan 0.000 0.218 176 P C 0.390 177.670 177.300 -0.034 0.000 1.146 176 P CA 1.309 64.388 63.100 -0.036 0.000 0.813 176 P CB 0.452 32.132 31.700 -0.034 0.000 0.778 177 E N 0.186 120.370 120.200 -0.026 0.000 2.015 177 E HA -0.158 4.192 4.350 0.000 0.000 0.191 177 E C 1.909 178.495 176.600 -0.024 0.000 0.991 177 E CA 1.367 57.753 56.400 -0.023 0.000 0.802 177 E CB -0.921 28.768 29.700 -0.018 0.000 0.759 177 E HN 0.201 nan 8.360 nan 0.000 0.447 178 D N 0.190 120.577 120.400 -0.022 0.000 2.133 178 D HA -0.151 4.489 4.640 0.000 0.000 0.195 178 D C 1.697 177.979 176.300 -0.030 0.000 0.997 178 D CA 0.811 54.798 54.000 -0.022 0.000 0.840 178 D CB -0.221 40.569 40.800 -0.018 0.000 0.947 178 D HN 0.041 nan 8.370 nan 0.000 0.452 179 L N 0.534 121.734 121.223 -0.040 0.000 2.265 179 L HA -0.061 4.279 4.340 0.000 0.000 0.215 179 L C 2.242 179.080 176.870 -0.053 0.000 1.117 179 L CA 0.845 55.650 54.840 -0.058 0.000 0.782 179 L CB -0.882 41.133 42.059 -0.074 0.000 0.914 179 L HN -0.034 nan 8.230 nan 0.000 0.441 180 A N -1.265 121.531 122.820 -0.041 0.000 2.119 180 A HA -0.081 4.239 4.320 0.000 0.000 0.216 180 A C 2.181 179.749 177.584 -0.027 0.000 1.152 180 A CA 0.701 52.717 52.037 -0.035 0.000 0.708 180 A CB -0.252 18.730 19.000 -0.031 0.000 0.805 180 A HN 0.471 nan 8.150 nan 0.000 0.460 181 E N 0.269 120.455 120.200 -0.025 0.000 2.158 181 E HA -0.124 4.226 4.350 0.000 0.000 0.191 181 E C 1.420 178.008 176.600 -0.020 0.000 0.982 181 E CA 0.751 57.140 56.400 -0.019 0.000 0.823 181 E CB -0.133 29.557 29.700 -0.017 0.000 0.766 181 E HN 0.530 nan 8.360 nan 0.000 0.468 182 N N 1.502 120.187 118.700 -0.026 0.000 2.043 182 N HA -0.179 4.561 4.740 0.000 0.000 0.193 182 N C 1.858 177.356 175.510 -0.021 0.000 1.037 182 N CA 1.499 54.534 53.050 -0.025 0.000 0.851 182 N CB -0.559 37.903 38.487 -0.042 0.000 1.027 182 N HN 0.126 nan 8.380 nan 0.000 0.422 183 A N 1.571 124.373 122.820 -0.030 0.000 1.865 183 A HA -0.100 4.220 4.320 0.000 0.000 0.217 183 A C 2.338 179.914 177.584 -0.012 0.000 1.191 183 A CA 1.151 53.174 52.037 -0.024 0.000 0.623 183 A CB -0.870 18.110 19.000 -0.034 0.000 0.826 183 A HN 0.306 nan 8.150 nan 0.000 0.444 184 I N -0.677 119.886 120.570 -0.012 0.000 2.394 184 I HA -0.206 3.964 4.170 0.000 0.000 0.251 184 I C 2.692 178.810 176.117 0.001 0.000 1.136 184 I CA 1.000 62.297 61.300 -0.006 0.000 1.425 184 I CB -0.160 37.835 38.000 -0.008 0.000 1.079 184 I HN 0.369 nan 8.210 nan 0.000 0.425 185 A N 0.167 122.987 122.820 -0.000 0.000 1.908 185 A HA -0.202 4.118 4.320 0.000 0.000 0.218 185 A C 2.250 179.845 177.584 0.017 0.000 1.181 185 A CA 2.165 54.205 52.037 0.005 0.000 0.627 185 A CB -1.046 17.953 19.000 -0.002 0.000 0.818 185 A HN 0.339 nan 8.150 nan 0.000 0.445 186 V N 0.204 120.132 119.914 0.023 0.000 2.343 186 V HA -0.252 3.868 4.120 0.000 0.000 0.247 186 V C 2.515 178.636 176.094 0.045 0.000 1.051 186 V CA 1.847 64.172 62.300 0.041 0.000 1.036 186 V CB -0.885 30.965 31.823 0.045 0.000 0.654 186 V HN 0.562 nan 8.190 nan 0.000 0.451 187 L N 0.005 121.246 121.223 0.029 0.000 2.093 187 L HA -0.163 4.178 4.340 0.000 0.000 0.208 187 L C 2.332 179.224 176.870 0.038 0.000 1.085 187 L CA 1.850 56.709 54.840 0.032 0.000 0.755 187 L CB -0.849 41.217 42.059 0.012 0.000 0.904 187 L HN 0.391 nan 8.230 nan 0.000 0.435 188 N N 0.348 119.064 118.700 0.027 0.000 2.058 188 N HA -0.175 4.565 4.740 0.000 0.000 0.191 188 N C 1.980 177.509 175.510 0.032 0.000 1.037 188 N CA 1.540 54.605 53.050 0.025 0.000 0.848 188 N CB -0.274 38.222 38.487 0.015 0.000 1.021 188 N HN 0.299 nan 8.380 nan 0.000 0.422 189 A N 1.035 123.877 122.820 0.036 0.000 1.884 189 A HA -0.218 4.102 4.320 0.000 0.000 0.219 189 A C 2.152 179.769 177.584 0.055 0.000 1.197 189 A CA 1.506 53.570 52.037 0.044 0.000 0.637 189 A CB -1.027 18.003 19.000 0.051 0.000 0.827 189 A HN 0.265 nan 8.150 nan 0.000 0.450 190 I N 0.115 120.730 120.570 0.074 0.000 2.076 190 I HA -0.319 3.851 4.170 0.000 0.000 0.237 190 I C 2.534 178.697 176.117 0.077 0.000 1.059 190 I CA 2.044 63.402 61.300 0.097 0.000 1.317 190 I CB -0.672 37.424 38.000 0.160 0.000 1.037 190 I HN 0.649 nan 8.210 nan 0.000 0.398 191 E N 0.891 121.133 120.200 0.069 0.000 2.333 191 E HA -0.252 4.098 4.350 0.000 0.000 0.198 191 E C 1.666 178.285 176.600 0.033 0.000 1.007 191 E CA 1.508 57.939 56.400 0.052 0.000 0.845 191 E CB -0.448 29.279 29.700 0.045 0.000 0.766 191 E HN 0.492 nan 8.360 nan 0.000 0.507 192 N N 0.723 119.441 118.700 0.031 0.000 2.290 192 N HA -0.118 4.622 4.740 0.000 0.000 0.179 192 N C 1.547 177.067 175.510 0.017 0.000 1.016 192 N CA 1.197 54.260 53.050 0.021 0.000 0.871 192 N CB 0.069 38.568 38.487 0.020 0.000 0.987 192 N HN 0.061 nan 8.380 nan 0.000 0.431 193 K N -0.337 120.075 120.400 0.021 0.000 2.243 193 K HA 0.330 4.650 4.320 0.000 0.000 0.201 193 K C -0.455 176.142 176.600 -0.006 0.000 1.051 193 K CA 0.630 56.924 56.287 0.011 0.000 0.970 193 K CB 0.214 32.727 32.500 0.021 0.000 0.755 193 K HN 0.165 nan 8.250 nan 0.000 0.465 194 A N 1.065 123.882 122.820 -0.005 0.000 3.159 194 A HA 0.291 4.611 4.320 0.000 0.000 0.330 194 A C -1.066 176.515 177.584 -0.005 0.000 1.032 194 A CA -0.643 51.377 52.037 -0.029 0.000 0.841 194 A CB 0.054 19.000 19.000 -0.090 0.000 1.093 194 A HN 0.133 nan 8.150 nan 0.000 0.478 195 K N 1.215 121.615 120.400 -0.000 0.000 2.024 195 K HA 0.112 4.432 4.320 0.000 0.000 0.210 195 K C 1.042 177.642 176.600 -0.000 0.000 1.181 195 K CA 0.449 56.740 56.287 0.006 0.000 1.234 195 K CB -0.269 32.234 32.500 0.004 0.000 1.179 195 K HN 0.619 nan 8.250 nan 0.000 0.230 196 V N -2.451 117.465 119.914 0.004 0.000 3.359 196 V HA 0.047 4.167 4.120 0.000 0.000 0.245 196 V C 1.431 177.542 176.094 0.030 0.000 1.247 196 V CA 0.210 62.513 62.300 0.006 0.000 1.145 196 V CB -0.058 31.756 31.823 -0.017 0.000 0.906 196 V HN 0.735 nan 8.190 nan 0.000 0.464 197 E N 1.237 121.468 120.200 0.051 0.000 4.340 197 E HA -0.463 3.887 4.350 0.000 0.000 0.194 197 E C 1.696 178.332 176.600 0.060 0.000 1.304 197 E CA 3.082 59.516 56.400 0.056 0.000 2.260 197 E CB -1.695 28.026 29.700 0.034 0.000 1.882 197 E HN 0.810 nan 8.360 nan 0.000 0.326 198 T N -0.361 114.220 114.554 0.044 0.000 3.113 198 T HA -0.021 4.329 4.350 0.000 0.000 0.263 198 T C 1.243 175.977 174.700 0.057 0.000 1.143 198 T CA 1.012 63.136 62.100 0.040 0.000 1.090 198 T CB -0.236 68.647 68.868 0.026 0.000 0.922 198 T HN 0.167 nan 8.240 nan 0.000 0.521 199 N N 1.126 119.876 118.700 0.083 0.000 2.627 199 N HA 0.060 4.800 4.740 0.000 0.000 0.196 199 N C -0.058 175.583 175.510 0.219 0.000 1.268 199 N CA -0.042 53.086 53.050 0.130 0.000 0.904 199 N CB -0.783 37.764 38.487 0.100 0.000 1.016 199 N HN 0.546 nan 8.380 nan 0.000 0.448 200 L N 1.391 122.691 121.223 0.128 0.000 2.615 200 L HA -0.052 4.289 4.340 0.000 0.000 0.271 200 L C 1.925 178.787 176.870 -0.013 0.000 1.183 200 L CA 0.143 54.994 54.840 0.019 0.000 0.933 200 L CB 0.503 42.553 42.059 -0.016 0.000 1.199 200 L HN 0.097 nan 8.230 nan 0.000 0.487 201 R N 3.619 124.080 120.500 -0.064 0.000 2.057 201 R HA 0.047 4.387 4.340 0.000 0.000 0.224 201 R C 0.172 176.384 176.300 -0.147 0.000 1.136 201 R CA 1.019 57.071 56.100 -0.081 0.000 0.968 201 R CB 0.337 30.592 30.300 -0.075 0.000 0.863 201 R HN 0.914 nan 8.270 nan 0.000 0.433 202 N N -0.815 117.715 118.700 -0.283 0.000 2.745 202 N HA 0.151 4.891 4.740 0.000 0.000 0.256 202 N C -1.373 173.830 175.510 -0.512 0.000 1.268 202 N CA -0.657 52.150 53.050 -0.405 0.000 0.887 202 N CB 1.478 39.594 38.487 -0.618 0.000 1.575 202 N HN -0.045 nan 8.380 nan 0.000 0.496 203 I N 1.464 121.810 120.570 -0.374 0.000 2.410 203 I HA 0.391 4.561 4.170 0.000 0.000 0.286 203 I C -1.129 174.970 176.117 -0.030 0.000 1.009 203 I CA -0.631 60.516 61.300 -0.255 0.000 1.111 203 I CB 0.762 38.685 38.000 -0.129 0.000 1.262 203 I HN 0.434 nan 8.210 nan 0.000 0.443 204 Y N 4.945 125.188 120.300 -0.094 0.000 2.659 204 Y HA 0.723 5.273 4.550 0.000 0.000 0.333 204 Y C 0.174 176.023 175.900 -0.085 0.000 1.064 204 Y CA -1.648 56.400 58.100 -0.086 0.000 1.141 204 Y CB 1.513 39.930 38.460 -0.071 0.000 1.316 204 Y HN 0.302 nan 8.280 nan 0.000 0.509 205 V N -0.709 119.244 119.914 0.066 0.000 2.914 205 V HA 0.803 4.923 4.120 0.000 0.000 0.314 205 V C -0.880 175.205 176.094 -0.014 0.000 1.084 205 V CA -1.136 61.165 62.300 0.002 0.000 0.963 205 V CB 2.161 33.957 31.823 -0.045 0.000 1.025 205 V HN 0.736 nan 8.190 nan 0.000 0.432 206 K N 1.899 122.301 120.400 0.003 0.000 2.543 206 K HA 0.528 4.848 4.320 0.000 0.000 0.255 206 K C -0.292 176.329 176.600 0.034 0.000 0.934 206 K CA 0.232 56.536 56.287 0.030 0.000 0.810 206 K CB 2.628 35.165 32.500 0.061 0.000 1.315 206 K HN 1.193 nan 8.250 nan 0.000 0.433 207 T N -0.220 114.366 114.554 0.054 0.000 2.865 207 T HA 0.211 4.561 4.350 0.000 0.000 0.302 207 T C 0.878 175.617 174.700 0.064 0.000 1.078 207 T CA -0.078 62.052 62.100 0.051 0.000 0.942 207 T CB 0.682 69.584 68.868 0.058 0.000 1.387 207 T HN 0.465 nan 8.240 nan 0.000 0.557 211 K N 1.825 122.258 120.400 0.055 0.000 2.511 211 K HA 0.517 4.837 4.320 0.000 0.000 0.280 211 K C 0.204 176.934 176.600 0.216 0.000 1.008 211 K CA 0.469 56.823 56.287 0.112 0.000 1.050 211 K CB 0.768 33.287 32.500 0.032 0.000 0.889 211 K HN 0.714 nan 8.250 nan 0.000 0.484 212 A N 2.741 125.654 122.820 0.154 0.000 2.305 212 A HA 0.418 4.738 4.320 0.000 0.000 0.322 212 A C -0.332 177.177 177.584 -0.125 0.000 1.187 212 A CA -0.837 51.216 52.037 0.026 0.000 0.825 212 A CB 0.860 19.849 19.000 -0.017 0.000 1.164 212 A HN 0.376 nan 8.150 nan 0.000 0.498 213 V N 3.547 123.273 119.914 -0.314 0.000 2.389 213 V HA 0.099 4.219 4.120 0.000 0.000 0.264 213 V C 0.624 176.490 176.094 -0.380 0.000 1.049 213 V CA -0.281 61.721 62.300 -0.496 0.000 0.932 213 V CB 0.602 32.107 31.823 -0.530 0.000 1.011 213 V HN 0.876 nan 8.190 nan 0.000 0.475 214 K N 4.200 124.321 120.400 -0.466 0.000 2.086 214 K HA 0.106 4.427 4.320 0.000 0.000 0.215 214 K C 0.010 176.553 176.600 -0.095 0.000 1.207 214 K CA -0.188 55.869 56.287 -0.383 0.000 1.206 214 K CB -0.224 32.079 32.500 -0.327 0.000 1.253 214 K HN 0.571 nan 8.250 nan 0.000 0.234 215 V N 2.722 122.633 119.914 -0.006 0.000 2.780 215 V HA -0.233 3.887 4.120 0.000 0.000 0.301 215 V C 1.950 178.046 176.094 0.003 0.000 1.168 215 V CA 0.620 62.916 62.300 -0.007 0.000 1.305 215 V CB 0.145 31.979 31.823 0.019 0.000 0.858 215 V HN 0.714 nan 8.190 nan 0.000 0.502 216 K N 4.340 124.727 120.400 -0.022 0.000 2.090 216 K HA -0.246 4.075 4.320 0.000 0.000 0.218 216 K C 1.441 178.039 176.600 -0.004 0.000 1.055 216 K CA 2.057 58.334 56.287 -0.016 0.000 0.941 216 K CB -0.047 32.439 32.500 -0.024 0.000 0.722 216 K HN 0.701 nan 8.250 nan 0.000 0.458 217 R N 0.000 120.498 120.500 -0.003 0.000 2.786 217 R HA 0.000 4.340 4.340 0.000 0.000 0.208 217 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 217 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535