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 3cue_1_K DATA FIRST_RESID 6 DATA SEQUENCE QSRSLKAMGE EIWKNKTEKI NTELFTLTYG SIVAQLCQDY ERDFNKVNDH DATA SEQUENCE LYSMGYNIGC RLIEDFLART ALPRCENLVK TSEVLSKCAF KIFLNITPNI DATA SEQUENCE TNWSHNKDTF SLILDENPLA DFVELPMDAM KSLWYSNILC GVLKGSLEMV DATA SEQUENCE QLDCDVWFVS DILRGDSQTE IKVKLNRILK DEIPIGED 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.998 176.000 -0.003 0.000 1.003 6 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 6 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 7 S N 0.585 116.283 115.700 -0.003 0.000 2.400 7 S HA -0.125 4.345 4.470 0.000 0.000 0.234 7 S C 0.673 175.270 174.600 -0.004 0.000 1.049 7 S CA 1.428 59.626 58.200 -0.003 0.000 1.039 7 S CB 0.106 63.304 63.200 -0.004 0.000 0.856 7 S HN 0.433 nan 8.310 nan 0.000 0.465 8 R N 1.211 121.709 120.500 -0.003 0.000 2.639 8 R HA 0.297 4.637 4.340 0.000 0.000 0.273 8 R C -0.529 175.771 176.300 -0.001 0.000 1.732 8 R CA -0.123 55.974 56.100 -0.004 0.000 1.586 8 R CB 1.250 31.547 30.300 -0.006 0.000 1.263 8 R HN 0.222 nan 8.270 nan 0.000 0.615 9 S N 1.015 116.715 115.700 -0.001 0.000 2.560 9 S HA -0.025 4.445 4.470 0.000 0.000 0.276 9 S C 1.388 175.990 174.600 0.004 0.000 1.350 9 S CA -0.443 57.758 58.200 0.001 0.000 1.024 9 S CB 0.545 63.745 63.200 0.000 0.000 0.864 9 S HN 0.490 nan 8.310 nan 0.000 0.536 10 L N 3.721 124.949 121.223 0.007 0.000 2.027 10 L HA 0.042 4.382 4.340 0.000 0.000 0.206 10 L C 2.464 179.342 176.870 0.012 0.000 1.074 10 L CA 2.063 56.912 54.840 0.014 0.000 0.745 10 L CB -1.015 41.056 42.059 0.019 0.000 0.898 10 L HN 0.877 nan 8.230 nan 0.000 0.433 11 K N -0.932 119.472 120.400 0.007 0.000 2.026 11 K HA -0.173 4.147 4.320 0.000 0.000 0.208 11 K C 1.990 178.591 176.600 0.002 0.000 1.048 11 K CA 1.400 57.689 56.287 0.003 0.000 0.929 11 K CB -0.186 32.312 32.500 -0.003 0.000 0.713 11 K HN 0.339 nan 8.250 nan 0.000 0.439 12 A N 1.262 124.083 122.820 0.001 0.000 1.933 12 A HA -0.194 4.127 4.320 0.000 0.000 0.218 12 A C 2.126 179.711 177.584 0.002 0.000 1.175 12 A CA 1.724 53.762 52.037 0.002 0.000 0.628 12 A CB -0.511 18.489 19.000 0.000 0.000 0.814 12 A HN 0.533 nan 8.150 nan 0.000 0.444 13 M N -0.476 119.123 119.600 -0.001 0.000 2.156 13 M HA -0.054 4.427 4.480 0.000 0.000 0.264 13 M C 2.090 178.383 176.300 -0.013 0.000 1.067 13 M CA 1.687 56.980 55.300 -0.011 0.000 1.131 13 M CB -0.404 32.186 32.600 -0.017 0.000 1.368 13 M HN 0.413 nan 8.290 nan 0.000 0.416 14 G N 0.204 109.003 108.800 -0.001 0.000 2.446 14 G HA2 -0.230 3.730 3.960 0.000 0.000 0.217 14 G HA3 -0.230 3.730 3.960 0.000 0.000 0.217 14 G C 1.234 176.155 174.900 0.034 0.000 1.168 14 G CA 1.064 46.168 45.100 0.007 0.000 0.771 14 G HN 0.596 nan 8.290 nan 0.000 0.551 15 E N -0.063 120.155 120.200 0.031 0.000 2.072 15 E HA -0.091 4.260 4.350 0.000 0.000 0.190 15 E C 2.371 179.025 176.600 0.090 0.000 0.982 15 E CA 0.717 57.150 56.400 0.055 0.000 0.803 15 E CB -0.116 29.594 29.700 0.017 0.000 0.755 15 E HN 0.345 nan 8.360 nan 0.000 0.453 16 E N 1.293 121.521 120.200 0.047 0.000 2.118 16 E HA -0.198 4.152 4.350 0.000 0.000 0.195 16 E C 1.998 178.621 176.600 0.038 0.000 0.992 16 E CA 0.835 57.258 56.400 0.038 0.000 0.804 16 E CB 0.026 29.732 29.700 0.010 0.000 0.741 16 E HN 0.190 nan 8.360 nan 0.000 0.458 17 I N -0.316 120.267 120.570 0.023 0.000 2.179 17 I HA -0.239 3.931 4.170 0.000 0.000 0.242 17 I C 2.330 178.462 176.117 0.025 0.000 1.088 17 I CA 0.887 62.178 61.300 -0.015 0.000 1.357 17 I CB -1.376 36.575 38.000 -0.081 0.000 1.051 17 I HN 0.274 nan 8.210 nan 0.000 0.409 18 W N 2.412 123.663 121.300 -0.081 0.000 2.355 18 W HA -0.217 4.443 4.660 0.000 0.000 0.309 18 W C 2.591 179.084 176.519 -0.044 0.000 1.206 18 W CA 1.825 59.132 57.345 -0.063 0.000 1.284 18 W CB 0.016 29.446 29.460 -0.049 0.000 1.145 18 W HN -0.024 nan 8.180 nan 0.000 0.502 19 K N -0.300 120.285 120.400 0.309 0.000 1.986 19 K HA -0.114 4.206 4.320 0.000 0.000 0.215 19 K C 1.648 178.252 176.600 0.006 0.000 1.033 19 K CA 1.381 57.782 56.287 0.189 0.000 0.962 19 K CB -0.999 31.634 32.500 0.222 0.000 0.755 19 K HN 0.016 nan 8.250 nan 0.000 0.444 20 N N 1.337 120.047 118.700 0.016 0.000 2.348 20 N HA -0.134 4.606 4.740 0.000 0.000 0.185 20 N C 0.257 175.734 175.510 -0.054 0.000 1.019 20 N CA 1.049 54.088 53.050 -0.018 0.000 0.880 20 N CB 0.041 38.524 38.487 -0.007 0.000 0.965 20 N HN 0.204 nan 8.380 nan 0.000 0.437 21 K N 0.014 120.367 120.400 -0.079 0.000 2.579 21 K HA 0.194 4.514 4.320 0.000 0.000 0.257 21 K C -1.794 174.724 176.600 -0.137 0.000 0.950 21 K CA -0.233 55.993 56.287 -0.102 0.000 0.862 21 K CB 1.061 33.517 32.500 -0.073 0.000 1.317 21 K HN 0.144 nan 8.250 nan 0.000 0.436 22 T N 0.401 114.859 114.554 -0.161 0.000 3.163 22 T HA 0.074 4.424 4.350 0.000 0.000 0.378 22 T C -1.525 173.065 174.700 -0.184 0.000 1.794 22 T CA -1.079 60.921 62.100 -0.167 0.000 1.055 22 T CB 0.587 69.325 68.868 -0.217 0.000 1.792 22 T HN 0.352 nan 8.240 nan 0.000 0.504 23 E N 1.512 121.639 120.200 -0.121 0.000 2.249 23 E HA 0.669 5.019 4.350 0.000 0.000 0.280 23 E C -0.099 176.431 176.600 -0.116 0.000 1.016 23 E CA -0.591 55.745 56.400 -0.108 0.000 0.830 23 E CB 1.725 31.393 29.700 -0.053 0.000 1.081 23 E HN 0.637 nan 8.360 nan 0.000 0.395 24 K N 1.115 121.438 120.400 -0.129 0.000 2.331 24 K HA 0.686 5.006 4.320 0.000 0.000 0.238 24 K C -0.529 176.049 176.600 -0.038 0.000 1.058 24 K CA -0.882 55.342 56.287 -0.105 0.000 0.871 24 K CB 1.618 34.004 32.500 -0.189 0.000 1.292 24 K HN 0.189 nan 8.250 nan 0.000 0.470 25 I N 0.063 120.631 120.570 -0.002 0.000 3.102 25 I HA 0.135 4.305 4.170 0.000 0.000 0.310 25 I C -0.998 175.148 176.117 0.048 0.000 1.246 25 I CA -0.776 60.542 61.300 0.031 0.000 0.979 25 I CB 2.239 40.277 38.000 0.063 0.000 1.267 25 I HN 0.609 nan 8.210 nan 0.000 0.451 26 N N 1.021 119.754 118.700 0.056 0.000 2.454 26 N HA 0.000 4.740 4.740 0.000 0.000 0.260 26 N C 0.748 176.311 175.510 0.089 0.000 1.218 26 N CA 0.368 53.455 53.050 0.061 0.000 0.904 26 N CB 0.737 39.252 38.487 0.047 0.000 1.065 26 N HN 0.629 nan 8.380 nan 0.000 0.462 27 T N 2.427 117.031 114.554 0.084 0.000 2.720 27 T HA -0.133 4.218 4.350 0.000 0.000 0.268 27 T C 1.253 176.027 174.700 0.123 0.000 1.037 27 T CA 1.060 63.219 62.100 0.098 0.000 1.144 27 T CB -0.090 68.824 68.868 0.076 0.000 0.864 27 T HN 0.552 nan 8.240 nan 0.000 0.444 28 E N 0.840 121.080 120.200 0.066 0.000 2.118 28 E HA -0.088 4.262 4.350 0.000 0.000 0.195 28 E C 2.193 178.840 176.600 0.079 0.000 0.992 28 E CA 0.635 57.055 56.400 0.034 0.000 0.804 28 E CB -0.517 29.168 29.700 -0.025 0.000 0.741 28 E HN 0.344 nan 8.360 nan 0.000 0.458 29 L N 0.169 121.450 121.223 0.096 0.000 2.042 29 L HA -0.149 4.191 4.340 0.000 0.000 0.210 29 L C 2.264 179.220 176.870 0.143 0.000 1.076 29 L CA 1.458 56.356 54.840 0.097 0.000 0.749 29 L CB -0.517 41.597 42.059 0.091 0.000 0.893 29 L HN 0.054 nan 8.230 nan 0.000 0.432 30 F N -0.629 119.355 119.950 0.056 0.000 2.186 30 F HA -0.186 4.341 4.527 0.000 0.000 0.299 30 F C 2.223 178.103 175.800 0.133 0.000 1.090 30 F CA 1.772 59.818 58.000 0.076 0.000 1.307 30 F CB -0.328 38.703 39.000 0.051 0.000 1.019 30 F HN 0.028 nan 8.300 nan 0.000 0.489 31 T N 1.576 116.365 114.554 0.392 0.000 2.684 31 T HA -0.193 4.157 4.350 0.000 0.000 0.267 31 T C 2.043 176.931 174.700 0.313 0.000 1.036 31 T CA 1.903 64.248 62.100 0.408 0.000 1.148 31 T CB -0.485 68.562 68.868 0.298 0.000 0.863 31 T HN 0.240 nan 8.240 nan 0.000 0.436 32 L N 0.775 122.099 121.223 0.169 0.000 2.093 32 L HA -0.067 4.274 4.340 0.000 0.000 0.208 32 L C 2.891 179.792 176.870 0.051 0.000 1.085 32 L CA 1.135 56.043 54.840 0.114 0.000 0.755 32 L CB -1.163 40.929 42.059 0.056 0.000 0.904 32 L HN 0.288 nan 8.230 nan 0.000 0.435 33 T N -1.370 113.172 114.554 -0.019 0.000 2.788 33 T HA -0.245 4.105 4.350 0.000 0.000 0.268 33 T C 1.728 176.360 174.700 -0.114 0.000 1.044 33 T CA 1.298 63.337 62.100 -0.102 0.000 1.139 33 T CB -0.407 68.345 68.868 -0.194 0.000 0.867 33 T HN 0.256 nan 8.240 nan 0.000 0.454 34 Y N 2.213 122.351 120.300 -0.269 0.000 2.242 34 Y HA 0.118 4.668 4.550 0.000 0.000 0.291 34 Y C 2.516 178.368 175.900 -0.079 0.000 1.137 34 Y CA 0.713 58.683 58.100 -0.217 0.000 1.181 34 Y CB -0.877 37.521 38.460 -0.103 0.000 0.989 34 Y HN 0.180 nan 8.280 nan 0.000 0.527 35 G N -1.268 107.584 108.800 0.087 0.000 2.442 35 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 35 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 35 G C 1.960 176.813 174.900 -0.077 0.000 1.141 35 G CA 1.089 46.233 45.100 0.073 0.000 0.763 35 G HN 0.450 nan 8.290 nan 0.000 0.554 36 S N 0.223 115.876 115.700 -0.078 0.000 2.356 36 S HA -0.062 4.408 4.470 0.000 0.000 0.223 36 S C 2.414 176.907 174.600 -0.177 0.000 1.032 36 S CA 1.168 59.309 58.200 -0.098 0.000 1.005 36 S CB -0.269 62.886 63.200 -0.076 0.000 0.867 36 S HN 0.385 nan 8.310 nan 0.000 0.449 37 I N 0.797 121.216 120.570 -0.251 0.000 2.315 37 I HA -0.077 4.093 4.170 0.000 0.000 0.248 37 I C 2.252 178.104 176.117 -0.442 0.000 1.117 37 I CA 0.679 61.785 61.300 -0.324 0.000 1.404 37 I CB -0.391 37.415 38.000 -0.324 0.000 1.071 37 I HN 0.183 nan 8.210 nan 0.000 0.419 38 V N 1.086 120.632 119.914 -0.614 0.000 2.323 38 V HA -0.224 3.896 4.120 0.000 0.000 0.244 38 V C 2.722 178.621 176.094 -0.325 0.000 1.041 38 V CA 2.031 63.949 62.300 -0.637 0.000 1.025 38 V CB -0.766 30.448 31.823 -1.015 0.000 0.656 38 V HN 0.477 nan 8.190 nan 0.000 0.451 39 A N -0.805 121.886 122.820 -0.216 0.000 1.929 39 A HA -0.254 4.066 4.320 0.000 0.000 0.216 39 A C 2.143 179.655 177.584 -0.119 0.000 1.176 39 A CA 1.874 53.848 52.037 -0.106 0.000 0.628 39 A CB -0.485 18.488 19.000 -0.045 0.000 0.816 39 A HN 0.543 nan 8.150 nan 0.000 0.444 40 Q N -0.041 119.666 119.800 -0.155 0.000 2.135 40 Q HA -0.094 4.247 4.340 0.000 0.000 0.204 40 Q C 1.840 177.719 176.000 -0.202 0.000 0.981 40 Q CA 1.646 57.358 55.803 -0.151 0.000 0.856 40 Q CB -0.397 28.248 28.738 -0.155 0.000 0.902 40 Q HN 0.689 nan 8.270 nan 0.000 0.425 41 L N -1.040 120.025 121.223 -0.264 0.000 2.093 41 L HA -0.183 4.157 4.340 0.000 0.000 0.208 41 L C 2.467 179.155 176.870 -0.302 0.000 1.085 41 L CA 0.675 55.282 54.840 -0.390 0.000 0.755 41 L CB -0.578 41.264 42.059 -0.362 0.000 0.904 41 L HN 0.374 nan 8.230 nan 0.000 0.435 42 C N -0.368 118.851 119.300 -0.135 0.000 2.413 42 C HA -0.142 4.318 4.460 0.000 0.000 0.277 42 C C 2.904 177.866 174.990 -0.047 0.000 1.265 42 C CA 0.477 59.477 59.018 -0.029 0.000 1.752 42 C CB -0.668 27.105 27.740 0.055 0.000 1.998 42 C HN 0.544 nan 8.230 nan 0.000 0.489 43 Q N 0.911 120.667 119.800 -0.073 0.000 2.049 43 Q HA -0.106 4.234 4.340 0.000 0.000 0.198 43 Q C 1.672 177.636 176.000 -0.060 0.000 0.971 43 Q CA 1.631 57.402 55.803 -0.054 0.000 0.833 43 Q CB -0.743 27.962 28.738 -0.054 0.000 0.896 43 Q HN 0.624 nan 8.270 nan 0.000 0.434 44 D N -0.602 119.720 120.400 -0.131 0.000 2.144 44 D HA -0.141 4.499 4.640 0.000 0.000 0.199 44 D C 0.513 176.850 176.300 0.062 0.000 0.984 44 D CA 0.971 54.899 54.000 -0.120 0.000 0.834 44 D CB -0.101 40.534 40.800 -0.276 0.000 0.955 44 D HN 0.259 nan 8.370 nan 0.000 0.465 45 Y N 0.742 121.022 120.300 -0.035 0.000 2.746 45 Y HA 0.257 4.807 4.550 0.000 0.000 0.312 45 Y C -0.096 175.740 175.900 -0.107 0.000 1.117 45 Y CA -1.248 56.815 58.100 -0.062 0.000 1.324 45 Y CB -1.307 37.122 38.460 -0.052 0.000 1.173 45 Y HN -0.088 nan 8.280 nan 0.000 0.529 46 E N 1.194 121.423 120.200 0.048 0.000 1.906 46 E HA -0.311 4.039 4.350 0.000 0.000 0.168 46 E C 0.309 176.840 176.600 -0.115 0.000 1.352 46 E CA 0.370 56.753 56.400 -0.029 0.000 0.615 46 E CB -0.587 29.099 29.700 -0.023 0.000 1.036 46 E HN 0.253 nan 8.360 nan 0.000 0.294 47 R N -0.647 119.750 120.500 -0.170 0.000 3.936 47 R HA -0.189 4.151 4.340 0.000 0.000 0.366 47 R C -0.365 175.420 176.300 -0.858 0.000 1.158 47 R CA 1.172 57.002 56.100 -0.451 0.000 0.969 47 R CB -1.583 28.529 30.300 -0.315 0.000 1.504 47 R HN 0.517 nan 8.270 nan 0.000 0.538 48 D N 0.444 120.567 120.400 -0.462 0.000 2.767 48 D HA 0.107 4.747 4.640 0.000 0.000 0.241 48 D C 1.347 177.493 176.300 -0.256 0.000 1.187 48 D CA -0.355 53.404 54.000 -0.402 0.000 0.999 48 D CB -0.513 40.173 40.800 -0.189 0.000 1.042 48 D HN 0.133 nan 8.370 nan 0.000 0.510 49 F N 0.740 120.695 119.950 0.009 0.000 2.076 49 F HA -0.354 4.173 4.527 0.000 0.000 0.294 49 F C 2.394 178.190 175.800 -0.008 0.000 1.078 49 F CA 0.893 58.884 58.000 -0.014 0.000 1.247 49 F CB -0.566 38.390 39.000 -0.073 0.000 0.984 49 F HN 0.281 nan 8.300 nan 0.000 0.491 50 N N 0.750 119.517 118.700 0.113 0.000 2.166 50 N HA -0.160 4.581 4.740 0.000 0.000 0.186 50 N C 1.619 177.170 175.510 0.068 0.000 1.019 50 N CA 1.261 54.347 53.050 0.059 0.000 0.856 50 N CB -0.167 38.326 38.487 0.010 0.000 0.993 50 N HN 0.398 nan 8.380 nan 0.000 0.426 51 K N 0.106 120.522 120.400 0.027 0.000 2.097 51 K HA -0.046 4.274 4.320 0.000 0.000 0.206 51 K C 1.996 178.726 176.600 0.216 0.000 1.049 51 K CA 0.822 57.080 56.287 -0.048 0.000 0.933 51 K CB 0.082 32.381 32.500 -0.334 0.000 0.717 51 K HN 0.016 nan 8.250 nan 0.000 0.442 52 V N 2.297 122.437 119.914 0.376 0.000 2.307 52 V HA -0.247 3.873 4.120 0.000 0.000 0.245 52 V C 1.851 178.109 176.094 0.273 0.000 1.045 52 V CA 1.648 64.179 62.300 0.385 0.000 1.024 52 V CB -0.573 31.371 31.823 0.202 0.000 0.651 52 V HN 0.340 nan 8.190 nan 0.000 0.449 53 N N 0.662 119.497 118.700 0.224 0.000 2.104 53 N HA -0.191 4.549 4.740 0.000 0.000 0.190 53 N C 1.555 177.262 175.510 0.328 0.000 1.024 53 N CA 1.935 55.140 53.050 0.257 0.000 0.853 53 N CB -0.413 38.242 38.487 0.281 0.000 1.008 53 N HN 0.506 nan 8.380 nan 0.000 0.424 54 D N -0.055 120.507 120.400 0.270 0.000 2.123 54 D HA -0.151 4.489 4.640 0.000 0.000 0.196 54 D C 1.947 178.416 176.300 0.281 0.000 0.992 54 D CA 1.014 55.143 54.000 0.215 0.000 0.833 54 D CB -0.369 40.488 40.800 0.094 0.000 0.954 54 D HN 0.327 nan 8.370 nan 0.000 0.455 55 H N 0.493 119.676 119.070 0.188 0.000 2.321 55 H HA -0.010 4.546 4.556 0.000 0.000 0.300 55 H C 2.055 177.488 175.328 0.175 0.000 1.087 55 H CA 1.154 57.317 56.048 0.192 0.000 1.319 55 H CB -0.525 29.408 29.762 0.284 0.000 1.379 55 H HN 0.138 nan 8.280 nan 0.000 0.501 56 L N -1.030 120.326 121.223 0.223 0.000 2.027 56 L HA -0.210 4.130 4.340 0.000 0.000 0.206 56 L C 2.484 179.530 176.870 0.293 0.000 1.074 56 L CA 1.579 56.503 54.840 0.141 0.000 0.745 56 L CB -0.826 41.297 42.059 0.107 0.000 0.898 56 L HN 0.306 nan 8.230 nan 0.000 0.433 57 Y N 0.417 120.833 120.300 0.194 0.000 2.207 57 Y HA -0.296 4.254 4.550 0.000 0.000 0.287 57 Y C 2.755 178.789 175.900 0.224 0.000 1.156 57 Y CA 1.223 59.451 58.100 0.213 0.000 1.182 57 Y CB 0.227 38.822 38.460 0.225 0.000 0.979 57 Y HN 0.162 nan 8.280 nan 0.000 0.521 58 S N 0.427 116.361 115.700 0.390 0.000 2.383 58 S HA -0.194 4.276 4.470 0.000 0.000 0.227 58 S C 1.873 176.637 174.600 0.274 0.000 1.026 58 S CA 1.290 59.648 58.200 0.262 0.000 0.981 58 S CB -0.233 63.075 63.200 0.180 0.000 0.818 58 S HN 0.498 nan 8.310 nan 0.000 0.472 59 M N 0.996 120.767 119.600 0.284 0.000 2.175 59 M HA -0.055 4.425 4.480 0.000 0.000 0.264 59 M C 2.348 178.782 176.300 0.224 0.000 1.063 59 M CA 1.313 56.742 55.300 0.215 0.000 1.119 59 M CB -0.696 31.985 32.600 0.135 0.000 1.377 59 M HN 0.486 nan 8.290 nan 0.000 0.415 60 G N -1.111 107.847 108.800 0.263 0.000 2.442 60 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 60 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 60 G C 1.379 176.442 174.900 0.273 0.000 1.141 60 G CA 0.694 45.933 45.100 0.232 0.000 0.763 60 G HN 0.565 nan 8.290 nan 0.000 0.554 61 Y N 2.182 122.597 120.300 0.192 0.000 2.145 61 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 61 Y C 2.762 178.727 175.900 0.110 0.000 1.145 61 Y CA 1.681 59.877 58.100 0.159 0.000 1.148 61 Y CB -0.039 38.525 38.460 0.173 0.000 0.981 61 Y HN 0.352 nan 8.280 nan 0.000 0.507 62 N N 1.174 120.112 118.700 0.397 0.000 2.188 62 N HA -0.189 4.551 4.740 0.000 0.000 0.184 62 N C 1.809 177.435 175.510 0.195 0.000 1.018 62 N CA 1.997 55.197 53.050 0.251 0.000 0.858 62 N CB -0.572 37.986 38.487 0.119 0.000 0.989 62 N HN 0.577 nan 8.380 nan 0.000 0.426 63 I N -1.630 119.038 120.570 0.163 0.000 2.353 63 I HA 0.075 4.245 4.170 0.000 0.000 0.248 63 I C 2.305 178.473 176.117 0.085 0.000 1.119 63 I CA 1.449 62.811 61.300 0.104 0.000 1.417 63 I CB -1.085 36.968 38.000 0.088 0.000 1.078 63 I HN 0.087 nan 8.210 nan 0.000 0.421 64 G N 0.963 109.827 108.800 0.107 0.000 2.442 64 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 64 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 64 G C 1.580 176.516 174.900 0.059 0.000 1.141 64 G CA 1.120 46.255 45.100 0.057 0.000 0.763 64 G HN 0.533 nan 8.290 nan 0.000 0.554 65 C N 0.277 119.645 119.300 0.114 0.000 2.440 65 C HA 0.094 4.554 4.460 0.000 0.000 0.278 65 C C 2.926 177.975 174.990 0.097 0.000 1.295 65 C CA 0.334 59.420 59.018 0.113 0.000 1.738 65 C CB -0.598 27.261 27.740 0.199 0.000 1.987 65 C HN 0.371 nan 8.230 nan 0.000 0.492 66 R N 0.759 121.314 120.500 0.092 0.000 2.073 66 R HA -0.015 4.325 4.340 0.000 0.000 0.229 66 R C 2.182 178.527 176.300 0.076 0.000 1.120 66 R CA 0.889 57.036 56.100 0.077 0.000 0.967 66 R CB -1.093 29.247 30.300 0.065 0.000 0.862 66 R HN 0.579 nan 8.270 nan 0.000 0.436 67 L N 0.876 122.132 121.223 0.055 0.000 2.109 67 L HA -0.092 4.248 4.340 0.000 0.000 0.207 67 L C 2.266 179.243 176.870 0.179 0.000 1.086 67 L CA 0.933 55.804 54.840 0.051 0.000 0.760 67 L CB -0.248 41.755 42.059 -0.094 0.000 0.910 67 L HN 0.005 nan 8.230 nan 0.000 0.437 68 I N 0.418 121.070 120.570 0.137 0.000 2.264 68 I HA -0.258 3.912 4.170 0.000 0.000 0.248 68 I C 2.364 178.602 176.117 0.202 0.000 1.111 68 I CA 1.546 62.938 61.300 0.152 0.000 1.382 68 I CB -0.505 37.534 38.000 0.064 0.000 1.060 68 I HN 0.333 nan 8.210 nan 0.000 0.418 69 E N 0.120 120.413 120.200 0.156 0.000 2.077 69 E HA -0.271 4.080 4.350 0.000 0.000 0.193 69 E C 1.849 178.552 176.600 0.171 0.000 0.989 69 E CA 1.729 58.215 56.400 0.143 0.000 0.800 69 E CB -0.349 29.414 29.700 0.105 0.000 0.746 69 E HN 0.631 nan 8.360 nan 0.000 0.452 70 D N -0.420 120.099 120.400 0.198 0.000 2.149 70 D HA -0.137 4.503 4.640 0.000 0.000 0.201 70 D C 1.767 178.219 176.300 0.254 0.000 0.972 70 D CA 0.470 54.592 54.000 0.203 0.000 0.835 70 D CB -0.125 40.803 40.800 0.213 0.000 0.966 70 D HN 0.035 nan 8.370 nan 0.000 0.476 71 F N 0.577 120.669 119.950 0.236 0.000 2.126 71 F HA -0.118 4.410 4.527 0.000 0.000 0.299 71 F C 1.809 177.661 175.800 0.087 0.000 1.096 71 F CA 1.034 59.150 58.000 0.193 0.000 1.255 71 F CB -0.156 39.005 39.000 0.267 0.000 0.997 71 F HN 0.010 nan 8.300 nan 0.000 0.479 72 L N -0.025 121.455 121.223 0.428 0.000 2.109 72 L HA -0.097 4.243 4.340 0.000 0.000 0.207 72 L C 2.716 179.645 176.870 0.099 0.000 1.086 72 L CA 1.611 56.615 54.840 0.273 0.000 0.760 72 L CB -1.991 40.199 42.059 0.219 0.000 0.910 72 L HN 0.301 nan 8.230 nan 0.000 0.437 73 A N -0.126 122.744 122.820 0.083 0.000 1.940 73 A HA -0.211 4.110 4.320 0.000 0.000 0.219 73 A C 2.416 179.990 177.584 -0.017 0.000 1.176 73 A CA 1.412 53.471 52.037 0.037 0.000 0.631 73 A CB -0.252 18.778 19.000 0.050 0.000 0.814 73 A HN 0.374 nan 8.150 nan 0.000 0.446 74 R N -1.096 119.359 120.500 -0.075 0.000 2.041 74 R HA -0.006 4.334 4.340 0.000 0.000 0.221 74 R C 2.523 178.715 176.300 -0.179 0.000 1.196 74 R CA 1.531 57.548 56.100 -0.138 0.000 0.969 74 R CB -0.996 29.186 30.300 -0.197 0.000 0.858 74 R HN 0.613 nan 8.270 nan 0.000 0.444 75 T N -0.615 113.747 114.554 -0.321 0.000 2.881 75 T HA -0.024 4.327 4.350 0.000 0.000 0.270 75 T C 1.251 175.900 174.700 -0.085 0.000 1.068 75 T CA 0.747 62.693 62.100 -0.257 0.000 1.131 75 T CB -0.274 68.348 68.868 -0.411 0.000 0.871 75 T HN 0.424 nan 8.240 nan 0.000 0.479 76 A N 0.730 123.529 122.820 -0.034 0.000 2.687 76 A HA -0.075 4.246 4.320 0.000 0.000 0.299 76 A C 0.291 177.902 177.584 0.045 0.000 1.497 76 A CA 0.663 52.711 52.037 0.018 0.000 0.751 76 A CB -2.595 16.404 19.000 -0.001 0.000 1.048 76 A HN 0.706 nan 8.150 nan 0.000 0.464 77 L N -0.852 120.428 121.223 0.095 0.000 2.379 77 L HA 0.578 4.918 4.340 0.000 0.000 0.269 77 L C -1.684 175.236 176.870 0.084 0.000 1.084 77 L CA -2.112 52.787 54.840 0.098 0.000 0.802 77 L CB 0.409 42.559 42.059 0.153 0.000 1.175 77 L HN 0.175 nan 8.230 nan 0.000 0.448 78 P HA 0.217 nan 4.420 nan 0.000 0.278 78 P C -0.759 176.563 177.300 0.038 0.000 1.258 78 P CA -0.776 62.349 63.100 0.042 0.000 0.811 78 P CB 0.478 32.194 31.700 0.027 0.000 1.063 79 R N 0.465 120.983 120.500 0.029 0.000 4.874 79 R HA 0.144 4.484 4.340 0.000 0.000 0.173 79 R C -0.105 176.199 176.300 0.007 0.000 2.034 79 R CA -0.356 55.756 56.100 0.019 0.000 1.630 79 R CB -1.905 28.406 30.300 0.019 0.000 1.372 79 R HN 0.483 nan 8.270 nan 0.000 0.843 80 C N 0.201 119.504 119.300 0.004 0.000 1.080 80 C HA -0.124 4.336 4.460 0.000 0.000 0.499 80 C C 0.984 175.965 174.990 -0.016 0.000 1.360 80 C CA -0.248 58.764 59.018 -0.009 0.000 1.836 80 C CB -0.381 27.350 27.740 -0.016 0.000 3.287 80 C HN 0.712 nan 8.230 nan 0.000 0.549 81 E N 1.617 121.805 120.200 -0.020 0.000 2.452 81 E HA 0.047 4.398 4.350 0.000 0.000 0.197 81 E C 0.585 177.166 176.600 -0.031 0.000 1.022 81 E CA 0.183 56.570 56.400 -0.021 0.000 0.890 81 E CB 0.127 29.817 29.700 -0.017 0.000 0.918 81 E HN 0.811 nan 8.360 nan 0.000 0.496 82 N N 0.816 119.489 118.700 -0.046 0.000 2.443 82 N HA 0.107 4.848 4.740 0.000 0.000 0.293 82 N C 0.449 175.915 175.510 -0.073 0.000 1.159 82 N CA -0.433 52.579 53.050 -0.063 0.000 0.904 82 N CB 2.096 40.531 38.487 -0.086 0.000 1.214 82 N HN -0.082 nan 8.380 nan 0.000 0.513 83 L N 1.443 122.618 121.223 -0.080 0.000 2.109 83 L HA -0.033 4.307 4.340 0.000 0.000 0.207 83 L C 2.018 178.777 176.870 -0.184 0.000 1.086 83 L CA 1.303 56.075 54.840 -0.113 0.000 0.760 83 L CB -0.299 41.724 42.059 -0.060 0.000 0.910 83 L HN 0.504 nan 8.230 nan 0.000 0.437 84 V N -0.178 119.665 119.914 -0.119 0.000 2.295 84 V HA -0.321 3.799 4.120 0.000 0.000 0.246 84 V C 2.771 178.832 176.094 -0.055 0.000 1.049 84 V CA 2.205 64.467 62.300 -0.062 0.000 1.024 84 V CB -0.272 31.409 31.823 -0.238 0.000 0.648 84 V HN 0.613 nan 8.190 nan 0.000 0.447 85 K N -0.139 120.217 120.400 -0.073 0.000 2.057 85 K HA -0.149 4.171 4.320 0.000 0.000 0.207 85 K C 1.998 178.566 176.600 -0.053 0.000 1.049 85 K CA 2.431 58.690 56.287 -0.047 0.000 0.931 85 K CB -0.926 31.550 32.500 -0.040 0.000 0.714 85 K HN 0.515 nan 8.250 nan 0.000 0.440 86 T N 0.079 114.582 114.554 -0.085 0.000 2.720 86 T HA -0.186 4.165 4.350 0.000 0.000 0.268 86 T C 1.894 176.522 174.700 -0.120 0.000 1.037 86 T CA 1.760 63.803 62.100 -0.095 0.000 1.144 86 T CB -0.616 68.193 68.868 -0.099 0.000 0.864 86 T HN 0.555 nan 8.240 nan 0.000 0.444 87 S N 1.363 116.912 115.700 -0.252 0.000 2.370 87 S HA -0.168 4.302 4.470 0.000 0.000 0.226 87 S C 2.004 176.578 174.600 -0.043 0.000 1.033 87 S CA 1.085 59.122 58.200 -0.273 0.000 1.011 87 S CB -0.324 62.484 63.200 -0.654 0.000 0.852 87 S HN 0.344 nan 8.310 nan 0.000 0.457 88 E N 0.776 120.960 120.200 -0.027 0.000 2.046 88 E HA -0.024 4.327 4.350 0.000 0.000 0.190 88 E C 2.386 178.980 176.600 -0.009 0.000 0.982 88 E CA 1.234 57.633 56.400 -0.002 0.000 0.800 88 E CB -0.600 29.109 29.700 0.015 0.000 0.756 88 E HN 0.496 nan 8.360 nan 0.000 0.449 89 V N 1.522 121.431 119.914 -0.008 0.000 2.407 89 V HA -0.232 3.888 4.120 0.000 0.000 0.248 89 V C 2.539 178.640 176.094 0.010 0.000 1.055 89 V CA 1.263 63.577 62.300 0.024 0.000 1.049 89 V CB -0.461 31.378 31.823 0.027 0.000 0.662 89 V HN 0.140 nan 8.190 nan 0.000 0.455 90 L N -0.114 121.074 121.223 -0.058 0.000 2.044 90 L HA -0.120 4.221 4.340 0.000 0.000 0.205 90 L C 2.715 179.474 176.870 -0.185 0.000 1.075 90 L CA 2.154 56.921 54.840 -0.121 0.000 0.747 90 L CB -0.392 41.582 42.059 -0.142 0.000 0.903 90 L HN 0.382 nan 8.230 nan 0.000 0.435 91 S N -0.998 114.583 115.700 -0.199 0.000 2.357 91 S HA -0.141 4.329 4.470 0.000 0.000 0.221 91 S C 2.098 176.651 174.600 -0.079 0.000 1.031 91 S CA 0.966 59.020 58.200 -0.244 0.000 0.982 91 S CB -0.152 62.928 63.200 -0.200 0.000 0.853 91 S HN 0.303 nan 8.310 nan 0.000 0.458 92 K N 0.820 121.207 120.400 -0.022 0.000 2.031 92 K HA 0.084 4.404 4.320 0.000 0.000 0.205 92 K C 2.449 179.085 176.600 0.060 0.000 1.049 92 K CA 1.037 57.333 56.287 0.015 0.000 0.939 92 K CB -1.642 30.865 32.500 0.012 0.000 0.717 92 K HN 0.451 nan 8.250 nan 0.000 0.438 93 C N 0.887 120.246 119.300 0.099 0.000 2.476 93 C HA 0.077 4.537 4.460 0.000 0.000 0.278 93 C C 2.854 178.021 174.990 0.295 0.000 1.274 93 C CA 0.955 60.079 59.018 0.177 0.000 1.713 93 C CB -0.848 27.055 27.740 0.272 0.000 2.039 93 C HN 0.558 nan 8.230 nan 0.000 0.484 94 A N -0.831 122.212 122.820 0.372 0.000 1.872 94 A HA -0.028 4.293 4.320 0.000 0.000 0.214 94 A C 2.008 179.914 177.584 0.536 0.000 1.187 94 A CA 1.440 53.785 52.037 0.513 0.000 0.614 94 A CB -0.899 18.306 19.000 0.342 0.000 0.826 94 A HN 0.613 nan 8.150 nan 0.000 0.442 95 F N -0.388 119.626 119.950 0.107 0.000 2.128 95 F HA -0.129 4.398 4.527 0.000 0.000 0.295 95 F C 2.452 178.283 175.800 0.052 0.000 1.100 95 F CA 1.316 59.363 58.000 0.079 0.000 1.260 95 F CB 0.020 39.031 39.000 0.019 0.000 1.009 95 F HN 0.129 nan 8.300 nan 0.000 0.476 96 K N 1.373 121.898 120.400 0.209 0.000 2.026 96 K HA -0.148 4.172 4.320 0.000 0.000 0.208 96 K C 1.675 178.364 176.600 0.148 0.000 1.048 96 K CA 1.479 57.817 56.287 0.084 0.000 0.929 96 K CB -0.619 31.906 32.500 0.041 0.000 0.713 96 K HN 0.226 nan 8.250 nan 0.000 0.439 97 I N -0.652 119.952 120.570 0.056 0.000 2.315 97 I HA -0.223 3.947 4.170 0.000 0.000 0.248 97 I C 1.691 177.768 176.117 -0.067 0.000 1.117 97 I CA 1.280 62.527 61.300 -0.088 0.000 1.404 97 I CB -0.139 37.579 38.000 -0.470 0.000 1.071 97 I HN 0.114 nan 8.210 nan 0.000 0.419 98 F N -0.442 119.607 119.950 0.166 0.000 2.383 98 F HA 0.161 4.688 4.527 0.000 0.000 0.287 98 F C 1.476 177.268 175.800 -0.014 0.000 1.069 98 F CA 0.268 58.301 58.000 0.054 0.000 1.402 98 F CB 0.364 39.371 39.000 0.011 0.000 1.116 98 F HN -0.168 nan 8.300 nan 0.000 0.549 99 L N 0.236 121.533 121.223 0.123 0.000 3.218 99 L HA 0.234 4.574 4.340 0.000 0.000 0.279 99 L C 0.057 176.929 176.870 0.003 0.000 1.287 99 L CA -0.303 54.529 54.840 -0.014 0.000 1.024 99 L CB -0.290 41.635 42.059 -0.224 0.000 1.409 99 L HN 0.113 nan 8.230 nan 0.000 0.580 100 N N 2.157 120.895 118.700 0.064 0.000 2.693 100 N HA -0.258 4.482 4.740 0.000 0.000 0.250 100 N C -0.476 174.895 175.510 -0.230 0.000 1.033 100 N CA 0.818 53.686 53.050 -0.304 0.000 0.747 100 N CB -0.646 37.577 38.487 -0.440 0.000 0.964 100 N HN 0.626 nan 8.380 nan 0.000 0.540 101 I N -1.438 119.087 120.570 -0.075 0.000 2.934 101 I HA 0.438 4.608 4.170 0.000 0.000 0.306 101 I C -0.585 175.583 176.117 0.084 0.000 1.110 101 I CA -0.684 60.608 61.300 -0.014 0.000 1.019 101 I CB 2.161 40.166 38.000 0.008 0.000 1.227 101 I HN -0.010 nan 8.210 nan 0.000 0.434 102 T N 6.279 120.868 114.554 0.058 0.000 3.226 102 T HA 0.357 4.707 4.350 0.000 0.000 0.378 102 T C -2.523 172.188 174.700 0.019 0.000 1.380 102 T CA -0.797 61.328 62.100 0.042 0.000 1.396 102 T CB 0.593 69.453 68.868 -0.013 0.000 1.044 102 T HN 0.440 nan 8.240 nan 0.000 0.586 103 P HA 0.201 nan 4.420 nan 0.000 0.271 103 P C -0.274 176.953 177.300 -0.121 0.000 1.233 103 P CA -0.307 62.763 63.100 -0.051 0.000 0.789 103 P CB 0.989 32.615 31.700 -0.124 0.000 0.951 104 N N 0.324 118.943 118.700 -0.134 0.000 2.514 104 N HA 0.500 5.240 4.740 0.000 0.000 0.299 104 N C -0.376 175.028 175.510 -0.177 0.000 1.292 104 N CA -0.324 52.649 53.050 -0.127 0.000 0.963 104 N CB 0.298 38.721 38.487 -0.106 0.000 1.124 104 N HN 0.293 nan 8.380 nan 0.000 0.580 105 I N 0.412 120.890 120.570 -0.154 0.000 2.586 105 I HA 0.258 4.428 4.170 0.000 0.000 0.281 105 I C -0.456 175.529 176.117 -0.220 0.000 1.145 105 I CA -0.172 61.002 61.300 -0.211 0.000 1.073 105 I CB 0.235 38.157 38.000 -0.130 0.000 1.238 105 I HN 0.788 nan 8.210 nan 0.000 0.461 106 T N 1.536 115.917 114.554 -0.288 0.000 2.618 106 T HA 0.504 4.854 4.350 0.000 0.000 0.293 106 T C -0.082 174.491 174.700 -0.211 0.000 1.093 106 T CA -0.476 61.516 62.100 -0.181 0.000 1.061 106 T CB 1.587 70.397 68.868 -0.096 0.000 1.498 106 T HN 0.278 nan 8.240 nan 0.000 0.494 107 N N -0.168 118.490 118.700 -0.069 0.000 2.740 107 N HA -0.114 4.626 4.740 0.000 0.000 0.248 107 N C -1.098 174.421 175.510 0.015 0.000 1.062 107 N CA 0.528 53.558 53.050 -0.034 0.000 0.704 107 N CB -1.391 37.034 38.487 -0.104 0.000 0.968 107 N HN 0.576 nan 8.380 nan 0.000 0.547 108 W N 1.357 122.671 121.300 0.023 0.000 2.190 108 W HA 0.338 4.998 4.660 0.000 0.000 0.330 108 W C 0.840 177.377 176.519 0.031 0.000 1.299 108 W CA -0.548 56.820 57.345 0.039 0.000 1.215 108 W CB 0.559 30.037 29.460 0.031 0.000 1.147 108 W HN 0.198 nan 8.180 nan 0.000 0.563 109 S N 3.855 119.820 115.700 0.443 0.000 2.568 109 S HA 0.293 4.763 4.470 0.000 0.000 0.302 109 S C -0.057 174.592 174.600 0.082 0.000 1.082 109 S CA -0.775 57.546 58.200 0.202 0.000 1.009 109 S CB 1.342 64.603 63.200 0.103 0.000 1.069 109 S HN 0.520 nan 8.310 nan 0.000 0.500 110 H N 2.164 121.280 119.070 0.077 0.000 3.214 110 H HA 0.019 4.576 4.556 0.000 0.000 0.291 110 H C 0.656 175.997 175.328 0.022 0.000 0.926 110 H CA 1.383 57.446 56.048 0.026 0.000 1.409 110 H CB -0.184 29.591 29.762 0.023 0.000 1.406 110 H HN 0.957 nan 8.280 nan 0.000 0.561 111 N N 2.125 120.816 118.700 -0.015 0.000 2.947 111 N HA -0.229 4.511 4.740 0.000 0.000 0.185 111 N C -0.506 174.956 175.510 -0.080 0.000 1.026 111 N CA 1.071 54.089 53.050 -0.053 0.000 1.028 111 N CB -1.050 37.384 38.487 -0.088 0.000 0.985 111 N HN 0.881 nan 8.380 nan 0.000 0.559 112 K N 0.122 120.465 120.400 -0.095 0.000 3.125 112 K HA -0.210 4.110 4.320 0.000 0.000 0.268 112 K C 0.122 176.788 176.600 0.109 0.000 1.078 112 K CA 0.934 57.181 56.287 -0.066 0.000 0.775 112 K CB -1.124 31.226 32.500 -0.250 0.000 1.253 112 K HN 0.331 nan 8.250 nan 0.000 0.486 113 D N 0.363 120.821 120.400 0.096 0.000 2.087 113 D HA -0.051 4.589 4.640 0.000 0.000 0.192 113 D C 0.719 177.140 176.300 0.202 0.000 0.993 113 D CA 1.576 55.631 54.000 0.092 0.000 0.828 113 D CB 0.319 41.133 40.800 0.024 0.000 0.968 113 D HN 0.435 nan 8.370 nan 0.000 0.448 114 T N -1.538 113.182 114.554 0.277 0.000 2.841 114 T HA 0.561 4.911 4.350 0.000 0.000 0.296 114 T C -0.831 174.050 174.700 0.301 0.000 1.166 114 T CA -0.832 61.452 62.100 0.307 0.000 1.007 114 T CB 1.970 70.959 68.868 0.201 0.000 1.253 114 T HN 0.106 nan 8.240 nan 0.000 0.511 115 F N -1.036 118.720 119.950 -0.323 0.000 2.596 115 F HA 0.811 5.338 4.527 0.000 0.000 0.311 115 F C -0.054 175.383 175.800 -0.605 0.000 1.116 115 F CA -1.069 56.440 58.000 -0.819 0.000 0.957 115 F CB 1.116 39.204 39.000 -1.520 0.000 1.250 115 F HN 0.475 nan 8.300 nan 0.000 0.444 116 S N 1.953 117.229 115.700 -0.707 0.000 2.562 116 S HA 0.512 4.982 4.470 0.000 0.000 0.256 116 S C -0.536 173.506 174.600 -0.931 0.000 1.248 116 S CA -0.573 57.169 58.200 -0.765 0.000 0.988 116 S CB 0.613 63.504 63.200 -0.514 0.000 1.035 116 S HN 0.724 nan 8.310 nan 0.000 0.548 117 L N 1.051 121.846 121.223 -0.714 0.000 2.392 117 L HA 0.371 4.712 4.340 0.000 0.000 0.262 117 L C -1.320 175.293 176.870 -0.428 0.000 1.498 117 L CA -0.124 54.342 54.840 -0.624 0.000 0.820 117 L CB 0.189 41.816 42.059 -0.720 0.000 0.990 117 L HN 0.523 nan 8.230 nan 0.000 0.520 118 I N 2.651 123.026 120.570 -0.327 0.000 2.741 118 I HA -0.045 4.125 4.170 0.000 0.000 0.288 118 I C -0.187 175.838 176.117 -0.153 0.000 1.192 118 I CA 0.609 61.773 61.300 -0.226 0.000 1.426 118 I CB 0.483 38.381 38.000 -0.169 0.000 1.367 118 I HN 0.373 nan 8.210 nan 0.000 0.563 119 L N 6.712 127.869 121.223 -0.110 0.000 2.301 119 L HA 0.306 4.646 4.340 0.000 0.000 0.278 119 L C 0.529 177.381 176.870 -0.029 0.000 1.022 119 L CA -0.434 54.391 54.840 -0.026 0.000 0.854 119 L CB 0.973 43.037 42.059 0.009 0.000 1.226 119 L HN 0.485 nan 8.230 nan 0.000 0.429 120 D N 1.018 121.402 120.400 -0.026 0.000 2.289 120 D HA -0.036 4.604 4.640 0.000 0.000 0.207 120 D C 0.429 176.721 176.300 -0.012 0.000 0.966 120 D CA 0.977 54.962 54.000 -0.024 0.000 0.868 120 D CB 0.721 41.504 40.800 -0.029 0.000 0.943 120 D HN 0.547 nan 8.370 nan 0.000 0.514 121 E N 0.769 120.965 120.200 -0.007 0.000 2.218 121 E HA 0.184 4.535 4.350 0.000 0.000 0.263 121 E C -1.191 175.411 176.600 0.002 0.000 0.879 121 E CA -0.611 55.788 56.400 -0.003 0.000 0.762 121 E CB 1.068 30.762 29.700 -0.012 0.000 1.166 121 E HN -0.215 nan 8.360 nan 0.000 0.415 122 N N 5.983 124.689 118.700 0.010 0.000 2.511 122 N HA 0.228 4.968 4.740 0.000 0.000 0.249 122 N C -1.867 173.660 175.510 0.029 0.000 0.971 122 N CA -2.214 50.842 53.050 0.009 0.000 0.938 122 N CB 1.512 40.011 38.487 0.021 0.000 1.131 122 N HN 0.314 nan 8.380 nan 0.000 0.505 123 P HA -0.154 nan 4.420 nan 0.000 0.215 123 P C 1.778 179.142 177.300 0.106 0.000 1.157 123 P CA 0.612 63.736 63.100 0.039 0.000 0.863 123 P CB 0.785 32.472 31.700 -0.022 0.000 0.787 124 L N -0.343 120.908 121.223 0.047 0.000 1.952 124 L HA -0.163 4.177 4.340 0.000 0.000 0.231 124 L C 0.910 177.918 176.870 0.231 0.000 1.088 124 L CA 2.633 57.538 54.840 0.108 0.000 0.802 124 L CB -0.693 41.366 42.059 0.001 0.000 0.903 124 L HN 0.047 nan 8.230 nan 0.000 0.439 125 A N -1.176 121.694 122.820 0.083 0.000 3.158 125 A HA 0.292 4.612 4.320 0.000 0.000 0.302 125 A C -0.671 176.663 177.584 -0.417 0.000 1.162 125 A CA -0.470 51.420 52.037 -0.246 0.000 0.824 125 A CB 0.217 18.962 19.000 -0.425 0.000 1.322 125 A HN 0.432 nan 8.150 nan 0.000 0.510 126 D N 0.130 120.406 120.400 -0.206 0.000 2.395 126 D HA 0.163 4.804 4.640 0.000 0.000 0.213 126 D C 0.986 177.196 176.300 -0.150 0.000 1.110 126 D CA 0.493 54.400 54.000 -0.156 0.000 0.835 126 D CB 0.075 40.863 40.800 -0.021 0.000 0.965 126 D HN 0.633 nan 8.370 nan 0.000 0.505 127 F N -1.255 118.652 119.950 -0.071 0.000 2.746 127 F HA 0.290 4.817 4.527 0.000 0.000 0.297 127 F C 0.598 176.347 175.800 -0.085 0.000 1.113 127 F CA -0.491 57.474 58.000 -0.059 0.000 1.367 127 F CB -0.671 38.309 39.000 -0.034 0.000 1.111 127 F HN -0.356 nan 8.300 nan 0.000 0.590 128 V N 1.937 121.316 119.914 -0.891 0.000 3.096 128 V HA 0.108 4.228 4.120 0.000 0.000 0.306 128 V C 0.034 175.969 176.094 -0.265 0.000 1.088 128 V CA -0.165 61.792 62.300 -0.572 0.000 1.129 128 V CB 1.122 32.435 31.823 -0.849 0.000 1.014 128 V HN 0.368 nan 8.190 nan 0.000 0.486 129 E N 2.554 122.662 120.200 -0.155 0.000 2.873 129 E HA 0.350 4.700 4.350 0.000 0.000 0.232 129 E C -0.640 175.910 176.600 -0.084 0.000 1.123 129 E CA -0.403 55.942 56.400 -0.092 0.000 0.809 129 E CB 0.156 29.833 29.700 -0.039 0.000 1.366 129 E HN 0.572 nan 8.360 nan 0.000 0.400 130 L N 4.252 125.411 121.223 -0.106 0.000 2.742 130 L HA -0.022 4.318 4.340 0.000 0.000 0.297 130 L C -1.461 175.362 176.870 -0.079 0.000 1.238 130 L CA -0.396 54.386 54.840 -0.095 0.000 0.895 130 L CB -0.156 41.836 42.059 -0.113 0.000 1.166 130 L HN 0.508 nan 8.230 nan 0.000 0.494 131 P HA -0.054 nan 4.420 nan 0.000 0.271 131 P C 0.356 177.610 177.300 -0.078 0.000 1.216 131 P CA -0.564 62.506 63.100 -0.050 0.000 0.776 131 P CB 0.753 32.440 31.700 -0.021 0.000 0.881 132 M N 1.472 121.045 119.600 -0.045 0.000 2.703 132 M HA -0.112 4.368 4.480 0.000 0.000 0.253 132 M C 0.870 177.137 176.300 -0.054 0.000 1.060 132 M CA 1.183 56.455 55.300 -0.047 0.000 1.059 132 M CB -1.370 31.219 32.600 -0.018 0.000 1.399 132 M HN 0.308 nan 8.290 nan 0.000 0.526 133 D N -0.632 119.727 120.400 -0.068 0.000 2.296 133 D HA 0.105 4.745 4.640 0.000 0.000 0.248 133 D C 1.615 177.615 176.300 -0.499 0.000 1.162 133 D CA 1.247 55.231 54.000 -0.026 0.000 0.956 133 D CB -0.383 40.569 40.800 0.253 0.000 1.011 133 D HN 0.278 nan 8.370 nan 0.000 0.404 134 A N 1.060 123.085 122.820 -1.324 0.000 2.139 134 A HA -0.212 4.108 4.320 0.000 0.000 0.221 134 A C 2.049 179.147 177.584 -0.810 0.000 1.159 134 A CA 1.492 52.306 52.037 -2.040 0.000 0.662 134 A CB -0.785 17.326 19.000 -1.483 0.000 0.796 134 A HN 0.298 nan 8.150 nan 0.000 0.463 135 M N -0.641 118.681 119.600 -0.463 0.000 2.324 135 M HA -0.236 4.244 4.480 0.000 0.000 0.255 135 M C 1.451 177.615 176.300 -0.226 0.000 1.088 135 M CA 2.076 57.223 55.300 -0.256 0.000 1.048 135 M CB -0.280 32.225 32.600 -0.158 0.000 1.383 135 M HN 0.372 nan 8.290 nan 0.000 0.418 136 K N -2.341 117.900 120.400 -0.265 0.000 2.360 136 K HA 0.157 4.477 4.320 0.000 0.000 0.196 136 K C 1.707 178.161 176.600 -0.243 0.000 1.049 136 K CA 0.620 56.796 56.287 -0.184 0.000 1.049 136 K CB 0.386 32.828 32.500 -0.095 0.000 0.881 136 K HN 0.316 nan 8.250 nan 0.000 0.542 137 S N -0.075 115.422 115.700 -0.338 0.000 2.731 137 S HA 0.167 4.637 4.470 0.000 0.000 0.244 137 S C 0.200 174.507 174.600 -0.488 0.000 1.084 137 S CA -0.386 57.628 58.200 -0.310 0.000 0.877 137 S CB 0.217 63.461 63.200 0.073 0.000 0.798 137 S HN 0.101 nan 8.310 nan 0.000 0.496 138 L N 2.303 123.275 121.223 -0.418 0.000 2.439 138 L HA 0.317 4.657 4.340 0.000 0.000 0.269 138 L C -1.109 175.579 176.870 -0.303 0.000 1.179 138 L CA 0.240 54.905 54.840 -0.293 0.000 0.828 138 L CB 0.460 42.415 42.059 -0.174 0.000 1.106 138 L HN 0.384 nan 8.230 nan 0.000 0.467 139 W N 6.181 127.388 121.300 -0.154 0.000 2.317 139 W HA 0.148 4.808 4.660 0.000 0.000 0.290 139 W C 0.595 176.947 176.519 -0.277 0.000 0.937 139 W CA -1.069 56.059 57.345 -0.362 0.000 1.790 139 W CB -0.082 28.974 29.460 -0.673 0.000 1.847 139 W HN 0.741 nan 8.180 nan 0.000 0.411 140 Y N 1.861 122.148 120.300 -0.023 0.000 2.136 140 Y HA -0.416 4.134 4.550 0.000 0.000 0.271 140 Y C 1.901 177.911 175.900 0.183 0.000 1.252 140 Y CA 2.811 60.930 58.100 0.033 0.000 1.117 140 Y CB -0.071 38.402 38.460 0.022 0.000 0.932 140 Y HN -0.007 nan 8.280 nan 0.000 0.512 141 S N 0.568 116.424 115.700 0.261 0.000 2.685 141 S HA 0.009 4.479 4.470 0.000 0.000 0.240 141 S C 1.194 175.895 174.600 0.169 0.000 0.967 141 S CA 0.031 58.397 58.200 0.276 0.000 1.009 141 S CB -0.290 63.123 63.200 0.355 0.000 0.776 141 S HN 0.477 nan 8.310 nan 0.000 0.467 142 N N 2.429 121.152 118.700 0.038 0.000 2.149 142 N HA -0.050 4.690 4.740 0.000 0.000 0.188 142 N C 1.478 177.077 175.510 0.148 0.000 1.019 142 N CA 0.870 53.958 53.050 0.064 0.000 0.857 142 N CB -0.249 38.309 38.487 0.120 0.000 0.997 142 N HN 0.510 nan 8.380 nan 0.000 0.426 143 I N 0.918 121.611 120.570 0.205 0.000 2.264 143 I HA -0.213 3.957 4.170 0.000 0.000 0.248 143 I C 2.104 178.291 176.117 0.116 0.000 1.111 143 I CA 0.875 62.292 61.300 0.195 0.000 1.382 143 I CB -0.036 38.123 38.000 0.265 0.000 1.060 143 I HN 0.116 nan 8.210 nan 0.000 0.418 144 L N 1.044 122.319 121.223 0.087 0.000 2.017 144 L HA -0.271 4.069 4.340 0.000 0.000 0.208 144 L C 2.816 179.713 176.870 0.046 0.000 1.073 144 L CA 2.596 57.457 54.840 0.035 0.000 0.745 144 L CB -1.358 40.724 42.059 0.039 0.000 0.894 144 L HN 0.598 nan 8.230 nan 0.000 0.432 145 C N 0.686 120.034 119.300 0.081 0.000 2.446 145 C HA -0.028 4.432 4.460 0.000 0.000 0.277 145 C C 2.891 177.773 174.990 -0.180 0.000 1.275 145 C CA 0.754 59.743 59.018 -0.048 0.000 1.727 145 C CB -1.595 26.200 27.740 0.090 0.000 2.010 145 C HN 0.657 nan 8.230 nan 0.000 0.486 146 G N 0.407 109.100 108.800 -0.179 0.000 2.422 146 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 146 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 146 G C 1.702 176.656 174.900 0.091 0.000 1.146 146 G CA 1.296 46.382 45.100 -0.024 0.000 0.769 146 G HN 0.497 nan 8.290 nan 0.000 0.547 147 V N 1.188 121.142 119.914 0.066 0.000 2.392 147 V HA -0.157 3.963 4.120 0.000 0.000 0.249 147 V C 2.884 178.988 176.094 0.017 0.000 1.059 147 V CA 1.337 63.669 62.300 0.054 0.000 1.051 147 V CB -0.473 31.367 31.823 0.028 0.000 0.658 147 V HN 0.357 nan 8.190 nan 0.000 0.455 148 L N -0.041 121.187 121.223 0.008 0.000 2.017 148 L HA -0.227 4.114 4.340 0.000 0.000 0.208 148 L C 2.596 179.447 176.870 -0.032 0.000 1.073 148 L CA 2.147 56.983 54.840 -0.007 0.000 0.745 148 L CB -0.702 41.340 42.059 -0.029 0.000 0.894 148 L HN 0.313 nan 8.230 nan 0.000 0.432 149 K N 0.591 120.977 120.400 -0.023 0.000 2.032 149 K HA -0.136 4.184 4.320 0.000 0.000 0.209 149 K C 1.994 178.483 176.600 -0.186 0.000 1.048 149 K CA 1.630 57.903 56.287 -0.023 0.000 0.927 149 K CB -0.503 32.078 32.500 0.134 0.000 0.712 149 K HN 0.236 nan 8.250 nan 0.000 0.441 150 G N -0.627 107.998 108.800 -0.291 0.000 2.408 150 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 150 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 150 G C 1.444 176.204 174.900 -0.234 0.000 1.150 150 G CA 0.872 45.645 45.100 -0.545 0.000 0.776 150 G HN 0.365 nan 8.290 nan 0.000 0.542 151 S N 0.701 116.333 115.700 -0.113 0.000 2.355 151 S HA -0.014 4.456 4.470 0.000 0.000 0.222 151 S C 2.297 176.856 174.600 -0.069 0.000 1.031 151 S CA 0.858 59.021 58.200 -0.063 0.000 0.993 151 S CB -0.281 62.893 63.200 -0.044 0.000 0.859 151 S HN 0.309 nan 8.310 nan 0.000 0.453 152 L N 1.349 122.531 121.223 -0.068 0.000 2.017 152 L HA -0.102 4.238 4.340 0.000 0.000 0.208 152 L C 2.706 179.550 176.870 -0.043 0.000 1.073 152 L CA 1.310 56.122 54.840 -0.046 0.000 0.745 152 L CB -0.564 41.484 42.059 -0.019 0.000 0.894 152 L HN 0.311 nan 8.230 nan 0.000 0.432 153 E N -0.211 119.945 120.200 -0.073 0.000 2.118 153 E HA -0.222 4.128 4.350 0.000 0.000 0.195 153 E C 2.236 178.818 176.600 -0.031 0.000 0.992 153 E CA 1.059 57.422 56.400 -0.061 0.000 0.804 153 E CB 0.028 29.647 29.700 -0.135 0.000 0.741 153 E HN 0.357 nan 8.360 nan 0.000 0.458 154 M N 0.008 119.586 119.600 -0.037 0.000 2.460 154 M HA -0.067 4.413 4.480 0.000 0.000 0.263 154 M C 1.178 177.488 176.300 0.016 0.000 1.071 154 M CA 0.827 56.131 55.300 0.007 0.000 1.096 154 M CB 0.331 32.942 32.600 0.019 0.000 1.408 154 M HN -0.089 nan 8.290 nan 0.000 0.463 155 V N 0.471 120.387 119.914 0.002 0.000 2.940 155 V HA 0.086 4.206 4.120 0.000 0.000 0.366 155 V C 0.501 176.598 176.094 0.006 0.000 1.353 155 V CA -0.032 62.273 62.300 0.008 0.000 1.232 155 V CB 0.156 31.980 31.823 0.001 0.000 1.278 155 V HN 0.420 nan 8.190 nan 0.000 0.546 156 Q N -1.363 118.443 119.800 0.009 0.000 2.306 156 Q HA -0.248 4.092 4.340 0.000 0.000 0.149 156 Q C 0.478 176.484 176.000 0.010 0.000 0.719 156 Q CA 1.347 57.157 55.803 0.012 0.000 1.328 156 Q CB -1.362 27.384 28.738 0.014 0.000 1.281 156 Q HN 0.575 nan 8.270 nan 0.000 0.978 157 L N 2.970 124.196 121.223 0.005 0.000 2.433 157 L HA 0.185 4.525 4.340 0.000 0.000 0.275 157 L C 0.761 177.642 176.870 0.018 0.000 1.128 157 L CA 0.142 54.989 54.840 0.012 0.000 0.875 157 L CB 0.174 42.238 42.059 0.009 0.000 1.171 157 L HN -0.020 nan 8.230 nan 0.000 0.463 158 D N 4.384 124.802 120.400 0.030 0.000 2.500 158 D HA 0.237 4.877 4.640 0.000 0.000 0.219 158 D C -0.544 175.791 176.300 0.059 0.000 1.137 158 D CA -0.320 53.703 54.000 0.039 0.000 0.946 158 D CB 0.532 41.356 40.800 0.040 0.000 1.022 158 D HN 0.478 nan 8.370 nan 0.000 0.518 159 C N 1.620 120.962 119.300 0.070 0.000 2.531 159 C HA 0.550 5.010 4.460 0.000 0.000 0.369 159 C C 0.143 175.221 174.990 0.145 0.000 1.258 159 C CA -0.891 58.192 59.018 0.108 0.000 1.876 159 C CB 1.350 29.159 27.740 0.115 0.000 2.256 159 C HN 0.455 nan 8.230 nan 0.000 0.510 160 D N 1.012 121.534 120.400 0.203 0.000 2.446 160 D HA 0.465 5.105 4.640 0.000 0.000 0.251 160 D C -0.688 175.884 176.300 0.454 0.000 1.137 160 D CA 0.023 54.194 54.000 0.285 0.000 0.890 160 D CB 1.261 42.182 40.800 0.200 0.000 1.071 160 D HN 0.349 nan 8.370 nan 0.000 0.528 161 V N 3.322 123.422 119.914 0.311 0.000 2.432 161 V HA 0.705 4.826 4.120 0.000 0.000 0.275 161 V C -0.179 176.051 176.094 0.226 0.000 1.043 161 V CA -0.669 61.702 62.300 0.118 0.000 0.925 161 V CB 0.223 32.003 31.823 -0.072 0.000 0.985 161 V HN 0.562 nan 8.190 nan 0.000 0.466 162 W N 4.167 125.334 121.300 -0.222 0.000 3.275 162 W HA 0.742 5.402 4.660 0.000 0.000 0.306 162 W C -1.994 174.301 176.519 -0.373 0.000 1.259 162 W CA -1.300 55.918 57.345 -0.212 0.000 1.194 162 W CB 0.571 29.986 29.460 -0.074 0.000 1.375 162 W HN 0.329 nan 8.180 nan 0.000 0.564 163 F N 1.673 121.098 119.950 -0.875 0.000 2.378 163 F HA 0.533 5.060 4.527 0.000 0.000 0.319 163 F C 0.915 176.265 175.800 -0.749 0.000 1.155 163 F CA -0.448 56.897 58.000 -1.092 0.000 1.157 163 F CB 1.322 39.280 39.000 -1.736 0.000 1.252 163 F HN 0.295 nan 8.300 nan 0.000 0.550 164 V N -0.875 118.886 119.914 -0.255 0.000 3.283 164 V HA 0.165 4.285 4.120 0.000 0.000 0.265 164 V C -0.443 175.716 176.094 0.107 0.000 1.672 164 V CA 0.133 62.445 62.300 0.021 0.000 1.020 164 V CB 0.462 32.230 31.823 -0.092 0.000 0.854 164 V HN 0.669 nan 8.190 nan 0.000 0.408 165 S N 0.524 116.257 115.700 0.055 0.000 2.562 165 S HA 0.606 5.077 4.470 0.000 0.000 0.274 165 S C -2.555 172.157 174.600 0.186 0.000 1.160 165 S CA -0.327 57.938 58.200 0.110 0.000 0.933 165 S CB 1.953 65.152 63.200 -0.001 0.000 1.100 165 S HN 0.292 nan 8.310 nan 0.000 0.468 166 D N 3.897 124.445 120.400 0.247 0.000 2.763 166 D HA 0.317 4.957 4.640 0.000 0.000 0.235 166 D C 1.219 177.603 176.300 0.141 0.000 1.334 166 D CA -0.545 53.614 54.000 0.265 0.000 0.950 166 D CB 1.139 42.164 40.800 0.374 0.000 1.433 166 D HN 0.390 nan 8.370 nan 0.000 0.580 167 I N 3.429 124.049 120.570 0.083 0.000 2.113 167 I HA -0.354 3.816 4.170 0.000 0.000 0.242 167 I C 2.558 178.690 176.117 0.025 0.000 1.057 167 I CA 1.284 62.605 61.300 0.036 0.000 1.314 167 I CB -0.813 37.194 38.000 0.010 0.000 1.022 167 I HN 0.518 nan 8.210 nan 0.000 0.408 168 L N -0.036 121.195 121.223 0.013 0.000 2.123 168 L HA -0.258 4.082 4.340 0.000 0.000 0.217 168 L C 1.996 178.857 176.870 -0.014 0.000 1.081 168 L CA 1.533 56.358 54.840 -0.025 0.000 0.772 168 L CB -0.735 41.302 42.059 -0.037 0.000 0.890 168 L HN 0.338 nan 8.230 nan 0.000 0.437 169 R N 0.270 120.787 120.500 0.029 0.000 2.752 169 R HA 0.160 4.500 4.340 0.000 0.000 0.279 169 R C 1.105 177.414 176.300 0.016 0.000 1.212 169 R CA 0.556 56.663 56.100 0.011 0.000 1.169 169 R CB 0.010 30.335 30.300 0.042 0.000 1.286 169 R HN 0.432 nan 8.270 nan 0.000 0.564 170 G N 1.473 110.277 108.800 0.008 0.000 2.203 170 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 170 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 170 G C -0.053 174.860 174.900 0.022 0.000 1.012 170 G CA 0.344 45.448 45.100 0.007 0.000 0.749 170 G HN 0.355 nan 8.290 nan 0.000 0.512 171 D N -0.524 119.900 120.400 0.039 0.000 2.398 171 D HA 0.369 5.009 4.640 0.000 0.000 0.247 171 D C 1.444 177.760 176.300 0.027 0.000 1.227 171 D CA 0.389 54.417 54.000 0.046 0.000 0.980 171 D CB 1.077 41.922 40.800 0.074 0.000 1.106 171 D HN 0.057 nan 8.370 nan 0.000 0.493 172 S N -0.639 115.073 115.700 0.020 0.000 2.489 172 S HA -0.042 4.428 4.470 0.000 0.000 0.228 172 S C 0.488 175.088 174.600 -0.000 0.000 0.995 172 S CA 1.100 59.304 58.200 0.008 0.000 0.934 172 S CB 0.208 63.411 63.200 0.005 0.000 0.771 172 S HN 0.403 nan 8.310 nan 0.000 0.522 173 Q N -1.255 118.545 119.800 0.000 0.000 2.728 173 Q HA 0.336 4.676 4.340 0.000 0.000 0.378 173 Q C -1.301 174.695 176.000 -0.007 0.000 0.670 173 Q CA -0.696 55.098 55.803 -0.014 0.000 0.915 173 Q CB 1.238 29.952 28.738 -0.040 0.000 1.128 173 Q HN 0.178 nan 8.270 nan 0.000 0.483 174 T N 0.020 114.548 114.554 -0.043 0.000 3.143 174 T HA 0.401 4.751 4.350 0.000 0.000 0.312 174 T C -1.935 172.658 174.700 -0.178 0.000 0.986 174 T CA -0.449 61.616 62.100 -0.058 0.000 1.024 174 T CB 1.118 69.969 68.868 -0.027 0.000 1.030 174 T HN 0.559 nan 8.240 nan 0.000 0.448 175 E N 6.298 126.328 120.200 -0.284 0.000 2.361 175 E HA 0.335 4.685 4.350 0.000 0.000 0.270 175 E C -1.083 175.098 176.600 -0.699 0.000 0.911 175 E CA -0.856 55.286 56.400 -0.429 0.000 0.818 175 E CB 0.786 30.289 29.700 -0.328 0.000 1.332 175 E HN 0.519 nan 8.360 nan 0.000 0.402 176 I N 3.928 124.004 120.570 -0.823 0.000 2.301 176 I HA 0.272 4.443 4.170 0.000 0.000 0.292 176 I C 0.468 176.012 176.117 -0.955 0.000 1.046 176 I CA -0.471 60.215 61.300 -1.024 0.000 1.282 176 I CB 0.448 37.904 38.000 -0.906 0.000 1.409 176 I HN 0.439 nan 8.210 nan 0.000 0.484 177 K N 4.602 124.315 120.400 -1.145 0.000 2.249 177 K HA 0.464 4.784 4.320 0.000 0.000 0.280 177 K C -0.564 175.509 176.600 -0.877 0.000 1.033 177 K CA -0.295 55.289 56.287 -1.171 0.000 0.946 177 K CB 1.418 32.863 32.500 -1.758 0.000 1.005 177 K HN 0.335 nan 8.250 nan 0.000 0.469 178 V N 4.813 124.343 119.914 -0.641 0.000 2.315 178 V HA 0.126 4.246 4.120 0.000 0.000 0.265 178 V C -0.149 176.030 176.094 0.143 0.000 1.019 178 V CA -0.798 61.368 62.300 -0.223 0.000 0.824 178 V CB 0.704 32.371 31.823 -0.261 0.000 1.072 178 V HN 0.658 nan 8.190 nan 0.000 0.448 179 K N 3.504 124.056 120.400 0.253 0.000 2.237 179 K HA 0.507 4.827 4.320 0.000 0.000 0.270 179 K C -0.750 175.976 176.600 0.210 0.000 1.015 179 K CA -0.443 56.013 56.287 0.282 0.000 0.949 179 K CB 1.263 33.970 32.500 0.345 0.000 0.976 179 K HN 0.519 nan 8.250 nan 0.000 0.472 180 L N 4.261 125.585 121.223 0.167 0.000 2.309 180 L HA 0.236 4.577 4.340 0.000 0.000 0.282 180 L C 0.216 177.137 176.870 0.086 0.000 1.036 180 L CA -0.171 54.737 54.840 0.114 0.000 0.806 180 L CB 1.268 43.379 42.059 0.087 0.000 1.220 180 L HN 0.893 nan 8.230 nan 0.000 0.429 181 N N 2.843 121.585 118.700 0.069 0.000 2.591 181 N HA 0.183 4.923 4.740 0.000 0.000 0.200 181 N C -0.663 174.871 175.510 0.039 0.000 1.040 181 N CA -0.244 52.837 53.050 0.052 0.000 0.911 181 N CB 0.503 39.020 38.487 0.051 0.000 1.259 181 N HN 0.523 nan 8.380 nan 0.000 0.438 182 R N 0.008 120.529 120.500 0.036 0.000 2.728 182 R HA 0.450 4.790 4.340 0.000 0.000 0.274 182 R C -1.901 174.414 176.300 0.025 0.000 1.030 182 R CA -0.693 55.424 56.100 0.027 0.000 0.876 182 R CB 0.914 31.229 30.300 0.025 0.000 1.259 182 R HN -0.127 nan 8.270 nan 0.000 0.468 183 I N 2.321 122.902 120.570 0.019 0.000 2.362 183 I HA 0.307 4.477 4.170 0.000 0.000 0.289 183 I C 0.012 176.139 176.117 0.017 0.000 0.994 183 I CA -1.034 60.276 61.300 0.016 0.000 1.158 183 I CB 1.605 39.611 38.000 0.010 0.000 1.315 183 I HN 0.306 nan 8.210 nan 0.000 0.451 184 L N 5.979 127.214 121.223 0.020 0.000 2.436 184 L HA 0.363 4.703 4.340 0.000 0.000 0.265 184 L C 0.379 177.260 176.870 0.019 0.000 1.168 184 L CA -0.308 54.544 54.840 0.021 0.000 0.815 184 L CB 0.652 42.727 42.059 0.026 0.000 1.109 184 L HN 0.602 nan 8.230 nan 0.000 0.462 185 K N 1.228 121.639 120.400 0.019 0.000 2.240 185 K HA 0.361 4.681 4.320 0.000 0.000 0.237 185 K C -1.446 175.166 176.600 0.019 0.000 1.027 185 K CA -0.648 55.650 56.287 0.017 0.000 0.937 185 K CB 1.209 33.718 32.500 0.015 0.000 1.171 185 K HN 0.756 nan 8.250 nan 0.000 0.479 186 D N 0.985 121.395 120.400 0.018 0.000 2.861 186 D HA 0.262 4.903 4.640 0.000 0.000 0.216 186 D C -1.052 175.258 176.300 0.017 0.000 1.323 186 D CA -0.516 53.495 54.000 0.019 0.000 0.917 186 D CB 1.684 42.496 40.800 0.021 0.000 1.582 186 D HN 0.574 nan 8.370 nan 0.000 0.576 187 E N 0.786 120.996 120.200 0.016 0.000 2.442 187 E HA 0.743 5.093 4.350 0.000 0.000 0.271 187 E C -1.510 175.099 176.600 0.014 0.000 1.002 187 E CA -0.929 55.479 56.400 0.014 0.000 0.864 187 E CB 2.561 32.269 29.700 0.013 0.000 1.573 187 E HN 0.479 nan 8.360 nan 0.000 0.456 188 I N 2.156 122.734 120.570 0.013 0.000 2.540 188 I HA 0.416 4.586 4.170 0.000 0.000 0.280 188 I C -2.606 173.517 176.117 0.011 0.000 1.083 188 I CA -1.737 59.570 61.300 0.012 0.000 1.080 188 I CB 1.536 39.544 38.000 0.012 0.000 1.205 188 I HN 0.375 nan 8.210 nan 0.000 0.459 189 P HA 0.433 nan 4.420 nan 0.000 0.292 189 P C 0.029 177.334 177.300 0.009 0.000 1.326 189 P CA -0.447 62.659 63.100 0.009 0.000 0.787 189 P CB 1.247 32.952 31.700 0.009 0.000 0.903 190 I N 0.936 121.511 120.570 0.008 0.000 4.033 190 I HA 0.140 4.310 4.170 0.000 0.000 0.296 190 I C 1.579 177.700 176.117 0.007 0.000 1.210 190 I CA 0.717 62.021 61.300 0.007 0.000 1.341 190 I CB -0.947 37.058 38.000 0.007 0.000 1.369 190 I HN 0.421 nan 8.210 nan 0.000 0.453 191 G N 1.023 109.826 108.800 0.006 0.000 2.832 191 G HA2 -0.027 3.933 3.960 0.000 0.000 0.187 191 G HA3 -0.027 3.933 3.960 0.000 0.000 0.187 191 G C -0.270 174.633 174.900 0.005 0.000 1.817 191 G CA 0.059 45.163 45.100 0.006 0.000 0.896 191 G HN 0.242 nan 8.290 nan 0.000 0.453 192 E N 1.779 121.982 120.200 0.005 0.000 1.936 192 E HA 0.305 4.655 4.350 0.000 0.000 0.267 192 E C -0.730 175.873 176.600 0.005 0.000 1.076 192 E CA -0.177 56.226 56.400 0.005 0.000 0.870 192 E CB 0.822 30.524 29.700 0.004 0.000 1.093 192 E HN 0.305 nan 8.360 nan 0.000 0.411 193 D N 0.000 120.403 120.400 0.005 0.000 6.856 193 D HA 0.000 4.640 4.640 0.000 0.000 0.175 193 D CA 0.000 54.003 54.000 0.006 0.000 0.868 193 D CB 0.000 40.804 40.800 0.006 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683