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 2v9d_1_C DATA FIRST_RESID 12 DATA SEQUENCE ALFTGIIPPV STIFTADGQL DKPGTAALID DLIKAGVDGL FFLGSGGEFS DATA SEQUENCE QLGAEERKAI ARFAIDHVDR RVPVLIGTGG TNARETIELS QHAQQAGADG DATA SEQUENCE IVVINPYYWK VSEANLIRYF EQVADSVTLP VXLYNFPALT GQDLTPALVK DATA SEQUENCE TLADSRSNII GIKDTIDSVA HLRSXIHTVK GAHPHFTVLC GYDDHLFNTL DATA SEQUENCE LLGGDGAISA SGNFAPQVSV NLLKAWRDGD VAKAAGYHQT LLQIPQXYQL DATA SEQUENCE DTPFVNVIKE AIVLCGRPVS THVLPPASPL DEPRKAQLKT LLQQLKLC 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.481 177.584 -0.171 0.000 1.274 12 A CA 0.000 51.986 52.037 -0.086 0.000 0.836 12 A CB 0.000 19.009 19.000 0.016 0.000 0.831 13 L N 1.817 122.904 121.223 -0.227 0.000 2.360 13 L HA 0.813 5.152 4.340 -0.000 0.000 0.271 13 L C 0.280 176.927 176.870 -0.372 0.000 1.057 13 L CA -0.202 54.347 54.840 -0.485 0.000 0.803 13 L CB -0.202 41.434 42.059 -0.706 0.000 1.207 13 L HN 0.891 nan 8.230 nan 0.000 0.445 14 F N -0.742 119.143 119.950 -0.109 0.000 2.983 14 F HA -0.206 4.321 4.527 -0.000 0.000 0.288 14 F C 0.709 176.435 175.800 -0.124 0.000 0.980 14 F CA 0.640 58.565 58.000 -0.125 0.000 0.965 14 F CB -2.583 36.315 39.000 -0.169 0.000 0.967 14 F HN 0.562 nan 8.300 nan 0.000 0.800 15 T N -1.613 112.936 114.554 -0.009 0.000 2.912 15 T HA 0.863 5.213 4.350 -0.000 0.000 0.280 15 T C 0.845 175.543 174.700 -0.004 0.000 0.989 15 T CA 0.057 62.148 62.100 -0.015 0.000 0.995 15 T CB 2.224 71.078 68.868 -0.024 0.000 1.077 15 T HN 1.848 nan 8.240 nan 0.000 0.531 16 G N 0.740 109.537 108.800 -0.005 0.000 2.482 16 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.214 16 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.214 16 G C -0.948 173.944 174.900 -0.014 0.000 1.271 16 G CA -0.383 44.718 45.100 0.001 0.000 0.944 16 G HN 0.917 nan 8.290 nan 0.000 0.568 17 I N 1.389 121.950 120.570 -0.015 0.000 2.297 17 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 17 I C 0.459 176.557 176.117 -0.033 0.000 1.033 17 I CA -0.617 60.666 61.300 -0.028 0.000 1.253 17 I CB 0.362 38.343 38.000 -0.031 0.000 1.396 17 I HN 0.432 nan 8.210 nan 0.000 0.476 18 I N 8.404 128.945 120.570 -0.048 0.000 2.595 18 I HA 0.263 4.433 4.170 -0.000 0.000 0.275 18 I C -2.377 173.706 176.117 -0.056 0.000 1.092 18 I CA -1.700 59.567 61.300 -0.055 0.000 1.145 18 I CB 1.561 39.518 38.000 -0.071 0.000 1.276 18 I HN 0.188 nan 8.210 nan 0.000 0.497 19 P HA 0.045 nan 4.420 nan 0.000 0.266 19 P C -2.413 174.849 177.300 -0.064 0.000 1.195 19 P CA -0.901 62.158 63.100 -0.068 0.000 0.768 19 P CB -0.036 31.612 31.700 -0.087 0.000 0.838 20 P HA 0.031 nan 4.420 nan 0.000 0.266 20 P C -0.532 176.665 177.300 -0.170 0.000 1.586 20 P CA 0.020 63.067 63.100 -0.088 0.000 1.088 20 P CB -0.035 31.667 31.700 0.004 0.000 1.584 21 V N 3.219 122.959 119.914 -0.289 0.000 2.540 21 V HA -0.028 4.092 4.120 -0.000 0.000 0.297 21 V C 1.084 177.135 176.094 -0.071 0.000 1.024 21 V CA 0.263 62.450 62.300 -0.188 0.000 1.105 21 V CB -0.459 31.183 31.823 -0.302 0.000 0.938 21 V HN 0.456 nan 8.190 nan 0.000 0.482 22 S N 3.723 119.423 115.700 -0.001 0.000 2.558 22 S HA 0.087 4.557 4.470 -0.000 0.000 0.288 22 S C 0.535 175.131 174.600 -0.006 0.000 1.318 22 S CA -0.265 57.946 58.200 0.017 0.000 1.056 22 S CB 0.207 63.437 63.200 0.050 0.000 0.853 22 S HN 0.860 nan 8.310 nan 0.000 0.505 23 T N 4.431 118.942 114.554 -0.072 0.000 2.749 23 T HA 0.306 4.656 4.350 -0.000 0.000 0.295 23 T C 0.147 174.527 174.700 -0.534 0.000 0.936 23 T CA -0.461 61.469 62.100 -0.284 0.000 1.060 23 T CB 0.034 68.672 68.868 -0.383 0.000 0.904 23 T HN 0.293 nan 8.240 nan 0.000 0.500 24 I N 4.305 124.601 120.570 -0.455 0.000 2.331 24 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 24 I C -0.344 175.472 176.117 -0.502 0.000 0.998 24 I CA -0.901 60.194 61.300 -0.342 0.000 1.267 24 I CB 0.254 38.179 38.000 -0.126 0.000 1.386 24 I HN 0.495 nan 8.210 nan 0.000 0.476 25 F N 3.061 123.044 119.950 0.054 0.000 2.546 25 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 25 F C 1.046 176.847 175.800 0.001 0.000 1.076 25 F CA -0.779 57.245 58.000 0.040 0.000 0.928 25 F CB 1.589 40.679 39.000 0.150 0.000 1.189 25 F HN 0.475 nan 8.300 nan 0.000 0.465 26 T N -1.158 113.473 114.554 0.128 0.000 2.754 26 T HA 0.422 4.772 4.350 -0.000 0.000 0.286 26 T C 1.328 175.901 174.700 -0.211 0.000 0.997 26 T CA -0.154 61.938 62.100 -0.013 0.000 0.982 26 T CB 0.983 69.825 68.868 -0.042 0.000 1.027 26 T HN 0.719 nan 8.240 nan 0.000 0.529 27 A N 0.151 122.843 122.820 -0.214 0.000 2.032 27 A HA 0.004 4.324 4.320 -0.000 0.000 0.221 27 A C 2.178 179.476 177.584 -0.477 0.000 1.165 27 A CA 2.211 54.048 52.037 -0.334 0.000 0.645 27 A CB -1.892 17.033 19.000 -0.125 0.000 0.807 27 A HN 1.086 nan 8.150 nan 0.000 0.453 28 D N -1.851 118.366 120.400 -0.305 0.000 2.349 28 D HA 0.350 4.989 4.640 -0.000 0.000 0.224 28 D C 1.524 177.678 176.300 -0.244 0.000 1.029 28 D CA 0.957 54.826 54.000 -0.219 0.000 0.879 28 D CB -0.953 39.775 40.800 -0.119 0.000 0.906 28 D HN 1.589 nan 8.370 nan 0.000 0.528 29 G N -0.211 108.333 108.800 -0.426 0.000 2.160 29 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.251 29 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.251 29 G C 0.159 174.979 174.900 -0.133 0.000 1.008 29 G CA 0.393 45.343 45.100 -0.250 0.000 0.724 29 G HN 0.581 nan 8.290 nan 0.000 0.514 30 Q N -0.883 118.924 119.800 0.012 0.000 2.306 30 Q HA 0.592 4.932 4.340 -0.000 0.000 0.265 30 Q C 0.414 176.573 176.000 0.266 0.000 1.022 30 Q CA -1.304 54.564 55.803 0.109 0.000 0.853 30 Q CB 1.810 30.555 28.738 0.012 0.000 1.327 30 Q HN 0.504 nan 8.270 nan 0.000 0.449 31 L N 2.672 124.041 121.223 0.242 0.000 2.640 31 L HA -0.082 4.257 4.340 -0.000 0.000 0.280 31 L C -0.092 176.718 176.870 -0.101 0.000 1.229 31 L CA 0.848 55.712 54.840 0.040 0.000 0.919 31 L CB 0.066 42.084 42.059 -0.068 0.000 1.168 31 L HN 0.428 nan 8.230 nan 0.000 0.496 32 D N 4.781 125.087 120.400 -0.157 0.000 2.456 32 D HA 0.104 4.744 4.640 -0.000 0.000 0.219 32 D C 0.776 176.902 176.300 -0.290 0.000 1.126 32 D CA -0.156 53.743 54.000 -0.169 0.000 0.890 32 D CB 0.724 41.468 40.800 -0.095 0.000 1.025 32 D HN 0.644 nan 8.370 nan 0.000 0.511 33 K N 2.910 123.042 120.400 -0.446 0.000 2.026 33 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 33 K C -0.911 175.504 176.600 -0.307 0.000 1.048 33 K CA 1.192 57.006 56.287 -0.787 0.000 0.929 33 K CB -0.540 31.336 32.500 -1.040 0.000 0.713 33 K HN 0.353 nan 8.250 nan 0.000 0.439 34 P HA -0.126 nan 4.420 nan 0.000 0.216 34 P C 1.352 178.631 177.300 -0.036 0.000 1.153 34 P CA 1.561 64.628 63.100 -0.056 0.000 0.848 34 P CB -0.209 31.469 31.700 -0.037 0.000 0.787 35 G N -0.837 107.933 108.800 -0.051 0.000 2.421 35 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 35 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 35 G C 1.466 176.361 174.900 -0.008 0.000 1.171 35 G CA 1.463 46.549 45.100 -0.023 0.000 0.775 35 G HN 0.174 nan 8.290 nan 0.000 0.543 36 T N 1.753 116.290 114.554 -0.028 0.000 2.746 36 T HA -0.006 4.344 4.350 -0.000 0.000 0.267 36 T C 2.813 177.570 174.700 0.095 0.000 1.039 36 T CA 1.547 63.675 62.100 0.046 0.000 1.142 36 T CB -0.396 68.508 68.868 0.060 0.000 0.866 36 T HN 0.375 nan 8.240 nan 0.000 0.444 37 A N 1.491 124.334 122.820 0.038 0.000 1.908 37 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 37 A C 2.646 180.222 177.584 -0.014 0.000 1.181 37 A CA 1.921 53.794 52.037 -0.273 0.000 0.627 37 A CB -1.118 17.570 19.000 -0.520 0.000 0.818 37 A HN 0.518 nan 8.150 nan 0.000 0.445 38 A N -0.691 122.148 122.820 0.033 0.000 1.898 38 A HA 0.020 4.339 4.320 -0.000 0.000 0.216 38 A C 2.125 179.763 177.584 0.090 0.000 1.181 38 A CA 1.647 53.729 52.037 0.075 0.000 0.620 38 A CB -0.620 18.411 19.000 0.053 0.000 0.819 38 A HN 0.643 nan 8.150 nan 0.000 0.442 39 L N 0.160 121.434 121.223 0.085 0.000 2.012 39 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 39 L C 2.263 179.206 176.870 0.122 0.000 1.073 39 L CA 1.845 56.742 54.840 0.096 0.000 0.748 39 L CB -0.485 41.628 42.059 0.090 0.000 0.891 39 L HN 0.449 nan 8.230 nan 0.000 0.431 40 I N -0.367 120.305 120.570 0.171 0.000 2.163 40 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 40 I C 2.090 178.313 176.117 0.177 0.000 1.085 40 I CA 1.641 63.076 61.300 0.225 0.000 1.347 40 I CB -0.581 37.623 38.000 0.340 0.000 1.044 40 I HN 0.320 nan 8.210 nan 0.000 0.408 41 D N 0.690 121.206 120.400 0.192 0.000 2.144 41 D HA -0.171 4.468 4.640 -0.000 0.000 0.199 41 D C 1.757 178.112 176.300 0.091 0.000 0.984 41 D CA 1.190 55.277 54.000 0.144 0.000 0.834 41 D CB -0.404 40.500 40.800 0.173 0.000 0.955 41 D HN 0.319 nan 8.370 nan 0.000 0.465 42 D N 0.209 120.661 120.400 0.086 0.000 2.104 42 D HA -0.127 4.512 4.640 -0.000 0.000 0.194 42 D C 2.147 178.476 176.300 0.049 0.000 0.994 42 D CA 0.483 54.521 54.000 0.063 0.000 0.830 42 D CB -0.182 40.657 40.800 0.065 0.000 0.959 42 D HN 0.118 nan 8.370 nan 0.000 0.452 43 L N 0.598 121.852 121.223 0.052 0.000 2.027 43 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 43 L C 2.478 179.363 176.870 0.024 0.000 1.074 43 L CA 0.962 55.819 54.840 0.028 0.000 0.745 43 L CB -0.913 41.158 42.059 0.022 0.000 0.898 43 L HN 0.074 nan 8.230 nan 0.000 0.433 44 I N -0.489 120.105 120.570 0.040 0.000 2.127 44 I HA -0.374 3.796 4.170 -0.000 0.000 0.241 44 I C 2.575 178.703 176.117 0.019 0.000 1.075 44 I CA 1.437 62.754 61.300 0.029 0.000 1.334 44 I CB -0.319 37.701 38.000 0.034 0.000 1.040 44 I HN 0.264 nan 8.210 nan 0.000 0.405 45 K N 1.226 121.641 120.400 0.025 0.000 2.113 45 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 45 K C 2.025 178.632 176.600 0.011 0.000 1.047 45 K CA 1.652 57.951 56.287 0.019 0.000 0.928 45 K CB -0.173 32.343 32.500 0.027 0.000 0.716 45 K HN 0.343 nan 8.250 nan 0.000 0.446 46 A N -0.039 122.786 122.820 0.010 0.000 2.172 46 A HA 0.075 4.395 4.320 -0.000 0.000 0.216 46 A C 1.354 178.931 177.584 -0.012 0.000 1.154 46 A CA 1.196 53.231 52.037 -0.002 0.000 0.701 46 A CB -0.627 18.369 19.000 -0.007 0.000 0.789 46 A HN 0.620 nan 8.150 nan 0.000 0.465 47 G N -1.020 107.776 108.800 -0.007 0.000 2.142 47 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.225 47 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.225 47 G C 0.345 175.237 174.900 -0.013 0.000 1.015 47 G CA 0.434 45.528 45.100 -0.010 0.000 0.716 47 G HN 1.761 nan 8.290 nan 0.000 0.508 48 V N -2.408 117.499 119.914 -0.013 0.000 3.096 48 V HA 0.439 4.559 4.120 -0.000 0.000 0.306 48 V C 1.110 177.201 176.094 -0.006 0.000 1.088 48 V CA 0.706 62.997 62.300 -0.016 0.000 1.129 48 V CB 1.068 32.878 31.823 -0.023 0.000 1.014 48 V HN 0.155 nan 8.190 nan 0.000 0.486 49 D N 2.160 122.557 120.400 -0.005 0.000 2.349 49 D HA 0.332 4.972 4.640 -0.000 0.000 0.215 49 D C 0.708 177.023 176.300 0.025 0.000 1.016 49 D CA 1.390 55.393 54.000 0.005 0.000 0.870 49 D CB 0.890 41.691 40.800 0.003 0.000 0.917 49 D HN 1.048 nan 8.370 nan 0.000 0.524 50 G N 0.031 108.843 108.800 0.021 0.000 2.328 50 G HA2 0.435 4.395 3.960 -0.000 0.000 0.295 50 G HA3 0.435 4.395 3.960 -0.000 0.000 0.295 50 G C -2.048 172.842 174.900 -0.017 0.000 1.413 50 G CA -0.852 44.272 45.100 0.039 0.000 0.817 50 G HN 0.032 nan 8.290 nan 0.000 0.546 51 L N 0.245 121.443 121.223 -0.042 0.000 2.410 51 L HA 0.634 4.974 4.340 -0.000 0.000 0.270 51 L C -1.339 175.358 176.870 -0.290 0.000 0.983 51 L CA -0.841 53.861 54.840 -0.229 0.000 0.822 51 L CB 2.414 44.300 42.059 -0.289 0.000 1.285 51 L HN 0.526 nan 8.230 nan 0.000 0.409 52 F N 4.024 123.636 119.950 -0.564 0.000 2.375 52 F HA 0.607 5.134 4.527 -0.000 0.000 0.361 52 F C -1.117 174.362 175.800 -0.534 0.000 1.117 52 F CA -1.364 56.372 58.000 -0.439 0.000 1.037 52 F CB 0.648 39.457 39.000 -0.318 0.000 1.192 52 F HN 0.085 nan 8.300 nan 0.000 0.452 53 F N 5.658 125.511 119.950 -0.162 0.000 2.425 53 F HA 0.524 5.051 4.527 -0.000 0.000 0.331 53 F C 0.530 176.083 175.800 -0.413 0.000 1.085 53 F CA -0.901 56.948 58.000 -0.251 0.000 1.028 53 F CB 1.107 40.074 39.000 -0.056 0.000 1.177 53 F HN 0.415 nan 8.300 nan 0.000 0.487 54 L N 1.198 122.345 121.223 -0.127 0.000 3.717 54 L HA -0.220 4.120 4.340 -0.000 0.000 0.411 54 L C 0.795 177.501 176.870 -0.272 0.000 1.233 54 L CA 0.393 55.200 54.840 -0.055 0.000 0.917 54 L CB -2.111 40.010 42.059 0.103 0.000 1.902 54 L HN 0.909 nan 8.230 nan 0.000 0.894 55 G N -0.895 107.474 108.800 -0.719 0.000 2.516 55 G HA2 0.350 4.310 3.960 -0.000 0.000 0.276 55 G HA3 0.350 4.310 3.960 -0.000 0.000 0.276 55 G C 0.996 176.046 174.900 0.249 0.000 1.390 55 G CA 0.286 45.152 45.100 -0.391 0.000 1.050 55 G HN 0.182 nan 8.290 nan 0.000 0.519 56 S N -0.225 115.762 115.700 0.479 0.000 2.359 56 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 56 S C 2.520 177.233 174.600 0.188 0.000 1.035 56 S CA 1.558 60.042 58.200 0.474 0.000 1.018 56 S CB -0.667 62.856 63.200 0.538 0.000 0.876 56 S HN 0.820 nan 8.310 nan 0.000 0.448 57 G N 0.814 109.681 108.800 0.112 0.000 2.471 57 G HA2 0.014 3.974 3.960 -0.000 0.000 0.219 57 G HA3 0.014 3.974 3.960 -0.000 0.000 0.219 57 G C 1.192 176.109 174.900 0.029 0.000 1.125 57 G CA 0.737 45.852 45.100 0.025 0.000 0.775 57 G HN 0.575 nan 8.290 nan 0.000 0.548 58 G N -0.216 108.599 108.800 0.024 0.000 2.848 58 G HA2 0.258 4.218 3.960 -0.000 0.000 0.208 58 G HA3 0.258 4.218 3.960 -0.000 0.000 0.208 58 G C 0.466 175.453 174.900 0.146 0.000 1.152 58 G CA 0.411 45.539 45.100 0.046 0.000 0.789 58 G HN 0.523 nan 8.290 nan 0.000 0.531 59 E N -1.526 118.754 120.200 0.135 0.000 2.637 59 E HA -0.332 4.018 4.350 -0.000 0.000 0.265 59 E C 1.106 177.746 176.600 0.066 0.000 1.073 59 E CA 0.439 56.887 56.400 0.081 0.000 0.778 59 E CB -2.174 27.623 29.700 0.161 0.000 1.362 59 E HN 0.767 nan 8.360 nan 0.000 0.413 60 F N 0.022 120.005 119.950 0.055 0.000 2.202 60 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 60 F C 2.232 178.069 175.800 0.062 0.000 1.082 60 F CA 1.279 59.322 58.000 0.073 0.000 1.313 60 F CB -0.603 38.452 39.000 0.091 0.000 1.024 60 F HN 0.077 nan 8.300 nan 0.000 0.495 61 S N -0.834 114.249 115.700 -1.028 0.000 2.522 61 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 61 S C 1.348 175.747 174.600 -0.335 0.000 0.986 61 S CA 0.507 58.218 58.200 -0.816 0.000 0.929 61 S CB -0.359 62.207 63.200 -1.057 0.000 0.769 61 S HN 0.541 nan 8.310 nan 0.000 0.529 62 Q N 0.454 120.110 119.800 -0.241 0.000 2.247 62 Q HA 0.508 4.848 4.340 -0.000 0.000 0.204 62 Q C -0.422 175.515 176.000 -0.106 0.000 0.872 62 Q CA 0.091 55.798 55.803 -0.159 0.000 0.951 62 Q CB 0.403 29.043 28.738 -0.165 0.000 1.099 62 Q HN 0.512 nan 8.270 nan 0.000 0.501 63 L N -0.144 121.051 121.223 -0.047 0.000 2.334 63 L HA 0.642 4.982 4.340 -0.000 0.000 0.276 63 L C 0.618 177.499 176.870 0.019 0.000 1.014 63 L CA -1.217 53.628 54.840 0.009 0.000 0.815 63 L CB 1.652 43.774 42.059 0.105 0.000 1.268 63 L HN 0.090 nan 8.230 nan 0.000 0.428 64 G N 0.441 109.247 108.800 0.010 0.000 2.539 64 G HA2 0.378 4.338 3.960 -0.000 0.000 0.258 64 G HA3 0.378 4.338 3.960 -0.000 0.000 0.258 64 G C 0.891 175.810 174.900 0.031 0.000 1.202 64 G CA 0.200 45.308 45.100 0.013 0.000 0.851 64 G HN 0.864 nan 8.290 nan 0.000 0.556 65 A N 0.496 123.332 122.820 0.027 0.000 1.903 65 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 65 A C 2.197 179.771 177.584 -0.016 0.000 1.191 65 A CA 2.092 54.141 52.037 0.019 0.000 0.638 65 A CB -0.387 18.621 19.000 0.013 0.000 0.823 65 A HN 0.583 nan 8.150 nan 0.000 0.451 66 E N -0.017 120.172 120.200 -0.018 0.000 2.110 66 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 66 E C 1.920 178.507 176.600 -0.021 0.000 0.988 66 E CA 1.435 57.814 56.400 -0.034 0.000 0.804 66 E CB -0.460 29.229 29.700 -0.019 0.000 0.745 66 E HN 0.817 nan 8.360 nan 0.000 0.458 67 E N 0.525 120.731 120.200 0.010 0.000 2.106 67 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 67 E C 2.229 178.866 176.600 0.062 0.000 0.984 67 E CA 0.570 56.996 56.400 0.044 0.000 0.806 67 E CB -0.104 29.634 29.700 0.062 0.000 0.750 67 E HN 0.141 nan 8.360 nan 0.000 0.458 68 R N 1.118 121.652 120.500 0.057 0.000 2.083 68 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 68 R C 2.273 178.582 176.300 0.016 0.000 1.137 68 R CA 1.416 57.559 56.100 0.071 0.000 0.951 68 R CB -0.141 30.215 30.300 0.092 0.000 0.851 68 R HN 0.052 nan 8.270 nan 0.000 0.434 69 K N 0.214 120.555 120.400 -0.098 0.000 2.057 69 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 69 K C 2.197 178.771 176.600 -0.042 0.000 1.049 69 K CA 1.364 57.479 56.287 -0.286 0.000 0.931 69 K CB -0.186 31.932 32.500 -0.638 0.000 0.714 69 K HN 0.153 nan 8.250 nan 0.000 0.440 70 A N 1.310 124.129 122.820 -0.001 0.000 1.908 70 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 70 A C 2.126 179.767 177.584 0.096 0.000 1.181 70 A CA 1.471 53.545 52.037 0.061 0.000 0.627 70 A CB -0.569 18.457 19.000 0.043 0.000 0.818 70 A HN 0.191 nan 8.150 nan 0.000 0.445 71 I N -0.645 119.974 120.570 0.081 0.000 2.233 71 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 71 I C 2.976 179.116 176.117 0.038 0.000 1.093 71 I CA 0.842 62.188 61.300 0.077 0.000 1.380 71 I CB -0.340 37.707 38.000 0.077 0.000 1.067 71 I HN 0.338 nan 8.210 nan 0.000 0.413 72 A N 0.901 123.755 122.820 0.056 0.000 1.873 72 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 72 A C 2.452 180.051 177.584 0.024 0.000 1.193 72 A CA 2.105 54.170 52.037 0.047 0.000 0.629 72 A CB -0.806 18.290 19.000 0.159 0.000 0.826 72 A HN 0.338 nan 8.150 nan 0.000 0.447 73 R N -1.701 118.876 120.500 0.128 0.000 2.094 73 R HA -0.211 4.129 4.340 -0.000 0.000 0.239 73 R C 2.059 178.378 176.300 0.031 0.000 1.137 73 R CA 2.221 58.384 56.100 0.105 0.000 0.943 73 R CB -0.579 29.823 30.300 0.170 0.000 0.850 73 R HN 0.539 nan 8.270 nan 0.000 0.433 74 F N 0.936 120.852 119.950 -0.058 0.000 2.102 74 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 74 F C 2.157 177.872 175.800 -0.142 0.000 1.105 74 F CA 1.613 59.564 58.000 -0.081 0.000 1.239 74 F CB -0.543 38.404 39.000 -0.089 0.000 0.991 74 F HN 0.136 nan 8.300 nan 0.000 0.474 75 A N 0.571 123.172 122.820 -0.366 0.000 1.902 75 A HA -0.124 4.195 4.320 -0.000 0.000 0.217 75 A C 2.285 179.542 177.584 -0.544 0.000 1.181 75 A CA 1.922 53.521 52.037 -0.730 0.000 0.623 75 A CB -1.204 16.880 19.000 -1.528 0.000 0.818 75 A HN 0.497 nan 8.150 nan 0.000 0.443 76 I N -0.185 120.180 120.570 -0.341 0.000 2.315 76 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 76 I C 1.763 177.787 176.117 -0.156 0.000 1.117 76 I CA 1.360 62.562 61.300 -0.162 0.000 1.404 76 I CB -0.333 37.624 38.000 -0.071 0.000 1.071 76 I HN 0.215 nan 8.210 nan 0.000 0.419 77 D N -0.467 119.812 120.400 -0.201 0.000 2.117 77 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 77 D C 2.034 178.206 176.300 -0.212 0.000 0.982 77 D CA 1.328 55.223 54.000 -0.174 0.000 0.828 77 D CB -0.319 40.392 40.800 -0.147 0.000 0.967 77 D HN 0.364 nan 8.370 nan 0.000 0.464 78 H N 0.374 119.167 119.070 -0.462 0.000 2.321 78 H HA -0.040 4.515 4.556 -0.000 0.000 0.300 78 H C 1.976 177.180 175.328 -0.207 0.000 1.087 78 H CA 1.256 57.059 56.048 -0.409 0.000 1.319 78 H CB -0.217 29.145 29.762 -0.667 0.000 1.379 78 H HN -0.116 nan 8.280 nan 0.000 0.501 79 V N 0.488 120.306 119.914 -0.160 0.000 2.332 79 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 79 V C 1.076 177.099 176.094 -0.117 0.000 1.055 79 V CA 1.852 64.102 62.300 -0.083 0.000 1.038 79 V CB -0.694 31.158 31.823 0.049 0.000 0.651 79 V HN 0.778 nan 8.190 nan 0.000 0.450 80 D N -0.478 119.852 120.400 -0.116 0.000 2.708 80 D HA -0.276 4.364 4.640 -0.000 0.000 0.236 80 D C 0.832 177.097 176.300 -0.059 0.000 1.146 80 D CA 1.032 54.974 54.000 -0.097 0.000 0.662 80 D CB -0.851 39.869 40.800 -0.133 0.000 1.059 80 D HN 0.631 nan 8.370 nan 0.000 0.428 81 R N -2.659 117.823 120.500 -0.029 0.000 3.989 81 R HA -0.293 4.047 4.340 -0.000 0.000 0.377 81 R C 1.465 177.760 176.300 -0.009 0.000 1.158 81 R CA 1.480 57.575 56.100 -0.009 0.000 1.035 81 R CB -1.581 28.711 30.300 -0.014 0.000 1.557 81 R HN 0.395 nan 8.270 nan 0.000 0.551 82 R N 0.769 121.259 120.500 -0.016 0.000 2.096 82 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 82 R C 1.285 177.589 176.300 0.006 0.000 1.127 82 R CA 1.807 57.899 56.100 -0.013 0.000 0.968 82 R CB 0.127 30.412 30.300 -0.026 0.000 0.861 82 R HN 0.304 nan 8.270 nan 0.000 0.440 83 V N -3.587 116.344 119.914 0.028 0.000 3.078 83 V HA 0.536 4.656 4.120 -0.000 0.000 0.311 83 V C -2.774 173.365 176.094 0.075 0.000 1.138 83 V CA -3.456 58.869 62.300 0.043 0.000 1.007 83 V CB 2.168 34.018 31.823 0.045 0.000 1.045 83 V HN -0.199 nan 8.190 nan 0.000 0.432 84 P HA 0.253 nan 4.420 nan 0.000 0.264 84 P C -0.787 176.625 177.300 0.187 0.000 1.183 84 P CA 0.228 63.434 63.100 0.176 0.000 0.763 84 P CB 0.619 32.470 31.700 0.252 0.000 0.807 85 V N 4.965 124.995 119.914 0.193 0.000 2.487 85 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 85 V C 0.090 176.246 176.094 0.103 0.000 1.028 85 V CA -0.528 61.885 62.300 0.189 0.000 0.860 85 V CB 1.466 33.442 31.823 0.255 0.000 0.991 85 V HN 0.346 nan 8.190 nan 0.000 0.427 86 L N 5.494 126.750 121.223 0.055 0.000 2.329 86 L HA 0.623 4.963 4.340 -0.000 0.000 0.279 86 L C -0.831 176.200 176.870 0.267 0.000 1.014 86 L CA -0.624 54.202 54.840 -0.024 0.000 0.814 86 L CB 1.857 43.730 42.059 -0.310 0.000 1.257 86 L HN 0.372 nan 8.230 nan 0.000 0.424 87 I N 1.975 122.674 120.570 0.215 0.000 2.433 87 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 87 I C 0.628 176.925 176.117 0.300 0.000 1.001 87 I CA -0.346 61.117 61.300 0.273 0.000 1.119 87 I CB 1.618 39.736 38.000 0.197 0.000 1.289 87 I HN 0.604 nan 8.210 nan 0.000 0.438 88 G N 3.328 112.330 108.800 0.337 0.000 2.365 88 G HA2 0.374 4.334 3.960 -0.000 0.000 0.293 88 G HA3 0.374 4.334 3.960 -0.000 0.000 0.293 88 G C 0.651 175.615 174.900 0.107 0.000 1.128 88 G CA -0.142 45.120 45.100 0.269 0.000 0.971 88 G HN 0.772 nan 8.290 nan 0.000 0.422 89 T N 0.013 114.633 114.554 0.110 0.000 3.044 89 T HA 0.358 4.708 4.350 -0.000 0.000 0.260 89 T C 1.199 175.976 174.700 0.128 0.000 1.019 89 T CA 0.249 62.419 62.100 0.116 0.000 0.921 89 T CB 0.687 69.626 68.868 0.117 0.000 1.053 89 T HN 0.558 nan 8.240 nan 0.000 0.533 90 G N -0.199 108.660 108.800 0.099 0.000 2.588 90 G HA2 0.648 4.608 3.960 -0.000 0.000 0.281 90 G HA3 0.648 4.608 3.960 -0.000 0.000 0.281 90 G C 0.160 175.236 174.900 0.292 0.000 1.236 90 G CA -0.142 45.071 45.100 0.188 0.000 0.969 90 G HN 0.851 nan 8.290 nan 0.000 0.504 91 G N -2.269 106.718 108.800 0.313 0.000 2.344 91 G HA2 0.450 4.410 3.960 -0.000 0.000 0.282 91 G HA3 0.450 4.410 3.960 -0.000 0.000 0.282 91 G C 0.554 175.343 174.900 -0.184 0.000 1.281 91 G CA 1.083 46.340 45.100 0.263 0.000 0.877 91 G HN 1.275 nan 8.290 nan 0.000 0.494 92 T N -2.259 112.121 114.554 -0.290 0.000 3.023 92 T HA 0.183 4.533 4.350 -0.000 0.000 0.249 92 T C 0.866 175.483 174.700 -0.139 0.000 1.050 92 T CA 0.851 62.751 62.100 -0.334 0.000 1.088 92 T CB 0.065 68.725 68.868 -0.346 0.000 0.946 92 T HN 0.504 nan 8.240 nan 0.000 0.480 93 N N 1.878 120.546 118.700 -0.053 0.000 2.448 93 N HA 0.440 5.180 4.740 -0.000 0.000 0.250 93 N C 1.193 176.736 175.510 0.055 0.000 1.136 93 N CA 0.182 53.233 53.050 0.002 0.000 0.953 93 N CB 0.961 39.457 38.487 0.015 0.000 1.251 93 N HN 0.358 nan 8.380 nan 0.000 0.502 94 A N 4.709 127.576 122.820 0.079 0.000 1.933 94 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 94 A C 2.156 179.821 177.584 0.135 0.000 1.175 94 A CA 1.081 53.248 52.037 0.216 0.000 0.628 94 A CB -0.186 18.993 19.000 0.298 0.000 0.814 94 A HN 0.743 nan 8.150 nan 0.000 0.444 95 R N -0.653 119.896 120.500 0.081 0.000 2.096 95 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 95 R C 2.284 178.620 176.300 0.060 0.000 1.139 95 R CA 1.772 57.907 56.100 0.058 0.000 0.952 95 R CB -0.343 29.981 30.300 0.040 0.000 0.854 95 R HN 0.755 nan 8.270 nan 0.000 0.436 96 E N -0.270 119.968 120.200 0.063 0.000 2.077 96 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 96 E C 1.618 178.269 176.600 0.086 0.000 0.989 96 E CA 1.699 58.139 56.400 0.067 0.000 0.800 96 E CB 0.133 29.872 29.700 0.065 0.000 0.746 96 E HN 0.273 nan 8.360 nan 0.000 0.452 97 T N 0.977 115.597 114.554 0.110 0.000 2.684 97 T HA -0.182 4.167 4.350 -0.000 0.000 0.267 97 T C 1.845 176.590 174.700 0.076 0.000 1.036 97 T CA 1.400 63.571 62.100 0.118 0.000 1.148 97 T CB -0.210 68.760 68.868 0.170 0.000 0.863 97 T HN 0.180 nan 8.240 nan 0.000 0.436 98 I N 0.669 121.273 120.570 0.056 0.000 2.226 98 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 98 I C 2.773 178.924 176.117 0.057 0.000 1.100 98 I CA 1.357 62.679 61.300 0.037 0.000 1.374 98 I CB -0.323 37.691 38.000 0.024 0.000 1.057 98 I HN 0.338 nan 8.210 nan 0.000 0.413 99 E N 1.227 121.465 120.200 0.064 0.000 2.077 99 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 99 E C 2.345 179.007 176.600 0.104 0.000 0.989 99 E CA 1.225 57.670 56.400 0.075 0.000 0.800 99 E CB -0.010 29.726 29.700 0.060 0.000 0.746 99 E HN 0.454 nan 8.360 nan 0.000 0.452 100 L N 0.322 121.603 121.223 0.096 0.000 2.093 100 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 100 L C 2.621 179.577 176.870 0.143 0.000 1.085 100 L CA 0.911 55.819 54.840 0.114 0.000 0.755 100 L CB -0.176 41.944 42.059 0.102 0.000 0.904 100 L HN 0.107 nan 8.230 nan 0.000 0.435 101 S N -0.545 115.219 115.700 0.108 0.000 2.355 101 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 101 S C 1.903 176.554 174.600 0.086 0.000 1.031 101 S CA 1.115 59.370 58.200 0.090 0.000 0.993 101 S CB -0.212 63.023 63.200 0.059 0.000 0.859 101 S HN 0.454 nan 8.310 nan 0.000 0.453 102 Q N 0.200 120.049 119.800 0.082 0.000 2.119 102 Q HA -0.156 4.184 4.340 -0.000 0.000 0.201 102 Q C 2.134 178.175 176.000 0.070 0.000 0.972 102 Q CA 1.209 57.050 55.803 0.063 0.000 0.847 102 Q CB -0.360 28.410 28.738 0.055 0.000 0.903 102 Q HN 0.633 nan 8.270 nan 0.000 0.433 103 H N 0.781 119.872 119.070 0.036 0.000 2.319 103 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 103 H C 1.911 177.262 175.328 0.038 0.000 1.092 103 H CA 1.748 57.818 56.048 0.037 0.000 1.302 103 H CB 0.115 29.902 29.762 0.042 0.000 1.373 103 H HN 0.260 nan 8.280 nan 0.000 0.497 104 A N 0.808 123.720 122.820 0.153 0.000 1.902 104 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 104 A C 2.526 180.115 177.584 0.008 0.000 1.181 104 A CA 1.877 53.974 52.037 0.100 0.000 0.623 104 A CB -0.809 18.271 19.000 0.134 0.000 0.818 104 A HN 0.652 nan 8.150 nan 0.000 0.443 105 Q N -0.576 119.230 119.800 0.010 0.000 2.020 105 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 105 Q C 2.361 178.337 176.000 -0.040 0.000 0.982 105 Q CA 1.924 57.726 55.803 -0.002 0.000 0.838 105 Q CB -0.305 28.440 28.738 0.012 0.000 0.899 105 Q HN 0.779 nan 8.270 nan 0.000 0.423 106 Q N -0.048 119.707 119.800 -0.076 0.000 2.181 106 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 106 Q C 1.495 177.412 176.000 -0.138 0.000 0.980 106 Q CA 1.759 57.500 55.803 -0.103 0.000 0.862 106 Q CB -0.230 28.437 28.738 -0.119 0.000 0.905 106 Q HN 0.457 nan 8.270 nan 0.000 0.429 107 A N -0.247 122.452 122.820 -0.202 0.000 2.208 107 A HA 0.313 4.633 4.320 -0.000 0.000 0.209 107 A C 1.540 179.078 177.584 -0.076 0.000 1.161 107 A CA 1.053 52.986 52.037 -0.173 0.000 0.782 107 A CB -0.209 18.654 19.000 -0.229 0.000 0.816 107 A HN 0.735 nan 8.150 nan 0.000 0.477 108 G N -2.257 106.514 108.800 -0.048 0.000 2.154 108 G HA2 0.182 4.142 3.960 -0.000 0.000 0.186 108 G HA3 0.182 4.142 3.960 -0.000 0.000 0.186 108 G C 0.405 175.312 174.900 0.012 0.000 1.000 108 G CA 0.094 45.184 45.100 -0.018 0.000 0.664 108 G HN 1.478 nan 8.290 nan 0.000 0.513 109 A N 0.212 123.047 122.820 0.025 0.000 2.507 109 A HA 0.484 4.804 4.320 -0.000 0.000 0.235 109 A C 1.187 178.817 177.584 0.077 0.000 1.070 109 A CA 1.012 53.087 52.037 0.063 0.000 0.768 109 A CB 0.277 19.321 19.000 0.073 0.000 1.011 109 A HN 0.271 nan 8.150 nan 0.000 0.502 110 D N 0.669 121.139 120.400 0.118 0.000 2.346 110 D HA 0.237 4.877 4.640 -0.000 0.000 0.206 110 D C 0.827 177.277 176.300 0.249 0.000 1.001 110 D CA 1.462 55.575 54.000 0.188 0.000 0.871 110 D CB 0.475 41.432 40.800 0.261 0.000 0.943 110 D HN 0.735 nan 8.370 nan 0.000 0.518 111 G N 0.744 109.590 108.800 0.076 0.000 2.559 111 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 111 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 111 G C -1.551 173.286 174.900 -0.105 0.000 1.424 111 G CA -0.844 44.236 45.100 -0.034 0.000 0.786 111 G HN 0.089 nan 8.290 nan 0.000 0.485 112 I N -2.090 118.419 120.570 -0.102 0.000 2.740 112 I HA 0.869 5.038 4.170 -0.000 0.000 0.303 112 I C -0.927 175.116 176.117 -0.124 0.000 1.044 112 I CA -1.400 59.868 61.300 -0.053 0.000 1.064 112 I CB 2.367 40.381 38.000 0.024 0.000 1.249 112 I HN 0.271 nan 8.210 nan 0.000 0.433 113 V N 5.200 125.074 119.914 -0.068 0.000 2.448 113 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 113 V C -0.253 175.903 176.094 0.103 0.000 1.025 113 V CA -0.594 61.635 62.300 -0.117 0.000 0.859 113 V CB 1.703 33.264 31.823 -0.437 0.000 0.988 113 V HN 0.586 nan 8.190 nan 0.000 0.431 114 V N 6.296 126.312 119.914 0.169 0.000 2.380 114 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 114 V C -0.099 176.287 176.094 0.486 0.000 1.015 114 V CA -0.418 62.070 62.300 0.314 0.000 0.834 114 V CB 1.684 33.717 31.823 0.349 0.000 1.009 114 V HN 0.791 nan 8.190 nan 0.000 0.428 115 I N 5.163 125.974 120.570 0.402 0.000 2.779 115 I HA 0.268 4.438 4.170 -0.000 0.000 0.285 115 I C 0.668 177.054 176.117 0.449 0.000 1.134 115 I CA -0.120 61.399 61.300 0.364 0.000 1.398 115 I CB 0.902 38.959 38.000 0.095 0.000 1.404 115 I HN 0.849 nan 8.210 nan 0.000 0.587 116 N N 6.729 125.703 118.700 0.458 0.000 2.482 116 N HA 0.196 4.936 4.740 -0.000 0.000 0.260 116 N C -2.714 172.816 175.510 0.033 0.000 1.236 116 N CA -1.423 51.752 53.050 0.208 0.000 0.938 116 N CB -0.385 38.282 38.487 0.300 0.000 1.128 116 N HN 0.237 nan 8.380 nan 0.000 0.448 117 P HA -0.021 nan 4.420 nan 0.000 0.264 117 P C -0.495 176.700 177.300 -0.175 0.000 1.193 117 P CA 0.282 63.156 63.100 -0.378 0.000 0.763 117 P CB -0.161 31.243 31.700 -0.493 0.000 0.810 118 Y N 0.965 121.270 120.300 0.009 0.000 2.612 118 Y HA 0.380 4.930 4.550 -0.000 0.000 0.250 118 Y C 0.820 176.740 175.900 0.034 0.000 1.175 118 Y CA -0.552 57.555 58.100 0.011 0.000 1.205 118 Y CB -0.812 37.650 38.460 0.002 0.000 1.201 118 Y HN 0.244 nan 8.280 nan 0.000 0.532 119 Y N -0.081 120.123 120.300 -0.160 0.000 2.414 119 Y HA 0.302 4.852 4.550 -0.000 0.000 0.248 119 Y C 0.087 175.860 175.900 -0.212 0.000 1.054 119 Y CA -0.764 57.225 58.100 -0.185 0.000 1.156 119 Y CB -0.477 37.826 38.460 -0.262 0.000 1.051 119 Y HN -0.000 nan 8.280 nan 0.000 0.485 120 W N 4.035 125.233 121.300 -0.169 0.000 2.264 120 W HA 0.160 4.820 4.660 -0.000 0.000 0.331 120 W C -0.130 176.304 176.519 -0.141 0.000 1.364 120 W CA -0.428 56.800 57.345 -0.196 0.000 1.253 120 W CB 0.362 29.759 29.460 -0.105 0.000 1.215 120 W HN -0.002 nan 8.180 nan 0.000 0.561 121 K N 4.886 125.355 120.400 0.116 0.000 2.183 121 K HA 0.194 4.514 4.320 -0.000 0.000 0.272 121 K C -0.059 176.595 176.600 0.090 0.000 1.113 121 K CA -0.495 55.837 56.287 0.074 0.000 0.949 121 K CB -0.809 31.720 32.500 0.048 0.000 1.365 121 K HN 0.423 nan 8.250 nan 0.000 0.420 122 V N 0.014 119.960 119.914 0.052 0.000 3.096 122 V HA 0.119 4.238 4.120 -0.000 0.000 0.306 122 V C 0.845 176.949 176.094 0.016 0.000 1.088 122 V CA -0.795 61.510 62.300 0.009 0.000 1.129 122 V CB 0.538 32.329 31.823 -0.053 0.000 1.014 122 V HN 0.741 nan 8.190 nan 0.000 0.486 123 S N 1.410 117.109 115.700 -0.001 0.000 2.560 123 S HA -0.001 4.468 4.470 -0.000 0.000 0.276 123 S C 0.999 175.618 174.600 0.032 0.000 1.350 123 S CA 0.747 58.954 58.200 0.012 0.000 1.024 123 S CB 0.301 63.497 63.200 -0.006 0.000 0.864 123 S HN 1.018 nan 8.310 nan 0.000 0.536 124 E N 1.448 121.675 120.200 0.044 0.000 2.085 124 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 124 E C 2.197 178.837 176.600 0.066 0.000 0.994 124 E CA 1.313 57.752 56.400 0.064 0.000 0.801 124 E CB -0.573 29.163 29.700 0.059 0.000 0.743 124 E HN 0.853 nan 8.360 nan 0.000 0.453 125 A N 1.174 124.020 122.820 0.044 0.000 1.902 125 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 125 A C 1.924 179.536 177.584 0.047 0.000 1.181 125 A CA 1.525 53.587 52.037 0.042 0.000 0.623 125 A CB -0.516 18.498 19.000 0.024 0.000 0.818 125 A HN 0.245 nan 8.150 nan 0.000 0.443 126 N N -0.433 118.285 118.700 0.029 0.000 2.244 126 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 126 N C 1.538 177.081 175.510 0.056 0.000 1.016 126 N CA 1.230 54.293 53.050 0.022 0.000 0.866 126 N CB -0.385 38.087 38.487 -0.025 0.000 0.980 126 N HN 0.418 nan 8.380 nan 0.000 0.430 127 L N 1.059 122.326 121.223 0.073 0.000 2.044 127 L HA 0.115 4.454 4.340 -0.000 0.000 0.205 127 L C 1.968 178.983 176.870 0.241 0.000 1.075 127 L CA 1.088 56.001 54.840 0.121 0.000 0.747 127 L CB -0.606 41.546 42.059 0.155 0.000 0.903 127 L HN 0.033 nan 8.230 nan 0.000 0.435 128 I N -1.007 119.692 120.570 0.214 0.000 2.163 128 I HA -0.379 3.790 4.170 -0.000 0.000 0.243 128 I C 2.911 179.142 176.117 0.189 0.000 1.085 128 I CA 1.521 62.953 61.300 0.220 0.000 1.347 128 I CB -0.417 37.665 38.000 0.136 0.000 1.044 128 I HN 0.202 nan 8.210 nan 0.000 0.408 129 R N -0.044 120.536 120.500 0.133 0.000 2.081 129 R HA -0.245 4.095 4.340 -0.000 0.000 0.235 129 R C 2.309 178.670 176.300 0.102 0.000 1.131 129 R CA 1.876 58.035 56.100 0.099 0.000 0.960 129 R CB -1.429 28.913 30.300 0.071 0.000 0.856 129 R HN 0.595 nan 8.270 nan 0.000 0.436 130 Y N 0.156 120.437 120.300 -0.030 0.000 2.081 130 Y HA -0.203 4.346 4.550 -0.000 0.000 0.280 130 Y C 1.910 177.769 175.900 -0.068 0.000 1.163 130 Y CA 2.202 60.235 58.100 -0.112 0.000 1.135 130 Y CB -0.737 37.566 38.460 -0.263 0.000 0.970 130 Y HN 0.252 nan 8.280 nan 0.000 0.498 131 F N 0.750 120.673 119.950 -0.045 0.000 2.146 131 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 131 F C 2.387 178.124 175.800 -0.106 0.000 1.096 131 F CA 1.734 59.659 58.000 -0.126 0.000 1.275 131 F CB -0.775 38.251 39.000 0.043 0.000 1.008 131 F HN 0.131 nan 8.300 nan 0.000 0.480 132 E N -0.236 120.048 120.200 0.140 0.000 2.058 132 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 132 E C 2.178 178.786 176.600 0.014 0.000 0.997 132 E CA 1.441 57.882 56.400 0.068 0.000 0.801 132 E CB -0.280 29.460 29.700 0.068 0.000 0.746 132 E HN 0.514 nan 8.360 nan 0.000 0.450 133 Q N 0.182 119.970 119.800 -0.020 0.000 2.030 133 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 133 Q C 2.541 178.489 176.000 -0.086 0.000 0.986 133 Q CA 1.890 57.664 55.803 -0.049 0.000 0.843 133 Q CB -0.310 28.396 28.738 -0.052 0.000 0.904 133 Q HN 0.291 nan 8.270 nan 0.000 0.420 134 V N -0.403 119.401 119.914 -0.184 0.000 2.515 134 V HA -0.134 3.986 4.120 -0.000 0.000 0.250 134 V C 1.981 178.048 176.094 -0.045 0.000 1.058 134 V CA 1.886 64.096 62.300 -0.150 0.000 1.064 134 V CB -0.604 31.057 31.823 -0.269 0.000 0.675 134 V HN 0.344 nan 8.190 nan 0.000 0.461 135 A N 0.116 122.929 122.820 -0.011 0.000 1.933 135 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 135 A C 1.856 179.447 177.584 0.011 0.000 1.175 135 A CA 1.895 53.941 52.037 0.016 0.000 0.628 135 A CB -0.808 18.213 19.000 0.034 0.000 0.814 135 A HN 0.614 nan 8.150 nan 0.000 0.444 136 D N -0.137 120.266 120.400 0.005 0.000 2.348 136 D HA -0.073 4.567 4.640 -0.000 0.000 0.216 136 D C 2.164 178.468 176.300 0.006 0.000 0.970 136 D CA 1.309 55.314 54.000 0.008 0.000 0.889 136 D CB -0.167 40.638 40.800 0.008 0.000 0.912 136 D HN 0.593 nan 8.370 nan 0.000 0.524 137 S N -0.417 115.283 115.700 0.001 0.000 2.522 137 S HA 0.043 4.513 4.470 -0.000 0.000 0.227 137 S C 0.841 175.449 174.600 0.013 0.000 0.986 137 S CA 0.050 58.253 58.200 0.005 0.000 0.929 137 S CB -0.235 62.965 63.200 0.000 0.000 0.769 137 S HN 0.080 nan 8.310 nan 0.000 0.529 138 V N -1.782 118.141 119.914 0.015 0.000 3.102 138 V HA 0.737 4.857 4.120 -0.000 0.000 0.312 138 V C 0.639 176.745 176.094 0.020 0.000 1.135 138 V CA -0.245 62.067 62.300 0.020 0.000 1.022 138 V CB 1.297 33.136 31.823 0.026 0.000 1.056 138 V HN 0.227 nan 8.190 nan 0.000 0.436 139 T N -0.950 113.616 114.554 0.020 0.000 3.069 139 T HA 0.409 4.758 4.350 -0.000 0.000 0.252 139 T C 0.602 175.318 174.700 0.027 0.000 1.053 139 T CA -0.033 62.079 62.100 0.020 0.000 0.964 139 T CB -0.349 68.529 68.868 0.016 0.000 1.005 139 T HN 0.493 nan 8.240 nan 0.000 0.532 140 L N 2.108 123.351 121.223 0.034 0.000 2.473 140 L HA 0.323 4.663 4.340 -0.000 0.000 0.268 140 L C -2.070 174.835 176.870 0.057 0.000 1.215 140 L CA -2.229 52.641 54.840 0.050 0.000 0.823 140 L CB 0.063 42.154 42.059 0.053 0.000 1.099 140 L HN -0.002 nan 8.230 nan 0.000 0.483 141 P HA 0.108 nan 4.420 nan 0.000 0.268 141 P C -0.671 176.669 177.300 0.066 0.000 1.205 141 P CA -0.034 63.132 63.100 0.110 0.000 0.771 141 P CB 0.857 32.702 31.700 0.241 0.000 0.858 145 Y N 2.072 122.378 120.300 0.010 0.000 2.332 145 Y HA 0.427 4.977 4.550 -0.000 0.000 0.326 145 Y C -0.656 175.317 175.900 0.122 0.000 0.978 145 Y CA -0.749 57.372 58.100 0.035 0.000 1.205 145 Y CB 1.667 40.170 38.460 0.072 0.000 1.131 145 Y HN 0.667 nan 8.280 nan 0.000 0.462 146 N N 5.293 124.234 118.700 0.402 0.000 2.425 146 N HA 0.223 4.963 4.740 -0.000 0.000 0.268 146 N C -1.665 174.006 175.510 0.269 0.000 0.991 146 N CA -0.179 53.026 53.050 0.258 0.000 0.931 146 N CB 0.587 39.177 38.487 0.172 0.000 1.130 146 N HN 0.545 nan 8.380 nan 0.000 0.493 147 F N 6.942 126.898 119.950 0.009 0.000 2.766 147 F HA 0.444 4.971 4.527 -0.000 0.000 0.355 147 F C -2.064 173.724 175.800 -0.019 0.000 1.434 147 F CA -2.127 55.854 58.000 -0.031 0.000 1.139 147 F CB 1.106 40.009 39.000 -0.162 0.000 1.816 147 F HN 0.455 nan 8.300 nan 0.000 0.600 148 P HA -0.093 nan 4.420 nan 0.000 0.223 148 P C 1.496 178.829 177.300 0.055 0.000 1.151 148 P CA 1.339 64.504 63.100 0.109 0.000 0.787 148 P CB 0.191 31.936 31.700 0.075 0.000 0.788 149 A N 0.144 123.027 122.820 0.106 0.000 1.986 149 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 149 A C 2.289 179.767 177.584 -0.176 0.000 1.171 149 A CA 1.459 53.506 52.037 0.017 0.000 0.640 149 A CB -1.294 17.805 19.000 0.166 0.000 0.811 149 A HN 0.189 nan 8.150 nan 0.000 0.451 150 L N -1.329 119.643 121.223 -0.418 0.000 2.316 150 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 150 L C 2.786 179.509 176.870 -0.245 0.000 1.070 150 L CA 1.379 55.942 54.840 -0.461 0.000 0.820 150 L CB -0.750 40.803 42.059 -0.843 0.000 0.992 150 L HN 0.566 nan 8.230 nan 0.000 0.466 151 T N -3.011 111.459 114.554 -0.140 0.000 2.985 151 T HA 0.030 4.380 4.350 -0.000 0.000 0.266 151 T C 1.599 176.322 174.700 0.038 0.000 1.076 151 T CA 0.752 62.869 62.100 0.029 0.000 1.135 151 T CB -0.086 68.845 68.868 0.105 0.000 0.890 151 T HN 0.440 nan 8.240 nan 0.000 0.480 152 G N 1.059 109.862 108.800 0.006 0.000 2.168 152 G HA2 -0.289 3.670 3.960 -0.000 0.000 0.257 152 G HA3 -0.289 3.670 3.960 -0.000 0.000 0.257 152 G C -0.140 174.783 174.900 0.039 0.000 0.997 152 G CA 0.506 45.614 45.100 0.013 0.000 0.708 152 G HN 0.972 nan 8.290 nan 0.000 0.520 153 Q N -0.013 119.826 119.800 0.065 0.000 2.309 153 Q HA 0.438 4.778 4.340 -0.000 0.000 0.254 153 Q C -1.550 174.518 176.000 0.114 0.000 0.938 153 Q CA -0.749 55.106 55.803 0.086 0.000 0.789 153 Q CB 1.223 30.015 28.738 0.090 0.000 1.313 153 Q HN 0.205 nan 8.270 nan 0.000 0.438 154 D N 3.038 123.506 120.400 0.113 0.000 2.345 154 D HA 0.230 4.869 4.640 -0.000 0.000 0.247 154 D C -0.579 175.825 176.300 0.173 0.000 1.108 154 D CA -0.127 53.954 54.000 0.134 0.000 0.894 154 D CB 0.846 41.732 40.800 0.143 0.000 1.203 154 D HN 0.537 nan 8.370 nan 0.000 0.430 155 L N 4.190 125.533 121.223 0.199 0.000 2.312 155 L HA 0.228 4.567 4.340 -0.000 0.000 0.287 155 L C 0.771 177.771 176.870 0.217 0.000 1.091 155 L CA -0.685 54.274 54.840 0.198 0.000 0.846 155 L CB 0.108 42.275 42.059 0.180 0.000 1.219 155 L HN 0.524 nan 8.230 nan 0.000 0.439 156 T N 0.027 114.675 114.554 0.157 0.000 2.900 156 T HA 0.142 4.492 4.350 -0.000 0.000 0.307 156 T C -1.676 173.025 174.700 0.001 0.000 1.065 156 T CA -1.395 60.762 62.100 0.095 0.000 1.105 156 T CB 1.111 70.016 68.868 0.061 0.000 0.979 156 T HN 0.262 nan 8.240 nan 0.000 0.544 157 P HA -0.088 nan 4.420 nan 0.000 0.216 157 P C 1.668 178.921 177.300 -0.078 0.000 1.150 157 P CA 1.592 64.626 63.100 -0.110 0.000 0.843 157 P CB -0.264 31.345 31.700 -0.151 0.000 0.787 158 A N -0.598 122.191 122.820 -0.051 0.000 1.877 158 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 158 A C 2.190 179.760 177.584 -0.024 0.000 1.186 158 A CA 1.690 53.706 52.037 -0.034 0.000 0.620 158 A CB -1.672 17.318 19.000 -0.016 0.000 0.822 158 A HN 0.222 nan 8.150 nan 0.000 0.443 159 L N -0.181 121.041 121.223 -0.002 0.000 2.056 159 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 159 L C 2.271 179.127 176.870 -0.023 0.000 1.078 159 L CA 1.734 56.583 54.840 0.015 0.000 0.749 159 L CB -0.333 41.762 42.059 0.060 0.000 0.901 159 L HN 0.132 nan 8.230 nan 0.000 0.433 160 V N 0.336 120.220 119.914 -0.051 0.000 2.287 160 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 160 V C 2.687 178.657 176.094 -0.207 0.000 1.053 160 V CA 2.282 64.510 62.300 -0.119 0.000 1.027 160 V CB -0.840 30.924 31.823 -0.098 0.000 0.646 160 V HN 0.564 nan 8.190 nan 0.000 0.447 161 K N -0.211 120.078 120.400 -0.186 0.000 2.074 161 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 161 K C 2.169 178.716 176.600 -0.089 0.000 1.048 161 K CA 2.144 58.333 56.287 -0.163 0.000 0.926 161 K CB -0.365 32.082 32.500 -0.088 0.000 0.713 161 K HN 0.515 nan 8.250 nan 0.000 0.444 162 T N 1.874 116.397 114.554 -0.052 0.000 2.720 162 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 162 T C 1.795 176.480 174.700 -0.025 0.000 1.037 162 T CA 1.488 63.578 62.100 -0.016 0.000 1.144 162 T CB -0.123 68.748 68.868 0.006 0.000 0.864 162 T HN 0.183 nan 8.240 nan 0.000 0.444 163 L N 0.500 121.691 121.223 -0.053 0.000 2.056 163 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 163 L C 2.998 179.811 176.870 -0.095 0.000 1.078 163 L CA 1.159 55.967 54.840 -0.053 0.000 0.749 163 L CB -0.579 41.429 42.059 -0.085 0.000 0.901 163 L HN 0.235 nan 8.230 nan 0.000 0.433 164 A N -0.396 122.302 122.820 -0.203 0.000 1.930 164 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 164 A C 1.869 179.242 177.584 -0.353 0.000 1.175 164 A CA 1.650 53.462 52.037 -0.376 0.000 0.627 164 A CB -0.399 18.130 19.000 -0.784 0.000 0.815 164 A HN 0.324 nan 8.150 nan 0.000 0.443 165 D N -0.560 119.782 120.400 -0.097 0.000 2.144 165 D HA -0.101 4.539 4.640 -0.000 0.000 0.199 165 D C 2.220 178.546 176.300 0.044 0.000 0.984 165 D CA 1.614 55.674 54.000 0.101 0.000 0.834 165 D CB -0.199 40.665 40.800 0.107 0.000 0.955 165 D HN 0.449 nan 8.370 nan 0.000 0.465 166 S N -0.676 115.028 115.700 0.007 0.000 2.406 166 S HA -0.000 4.469 4.470 -0.000 0.000 0.224 166 S C 0.667 175.277 174.600 0.018 0.000 1.030 166 S CA 0.367 58.578 58.200 0.019 0.000 0.958 166 S CB 0.267 63.481 63.200 0.023 0.000 0.811 166 S HN -0.071 nan 8.310 nan 0.000 0.489 167 R N 1.535 122.037 120.500 0.003 0.000 2.502 167 R HA 0.322 4.662 4.340 -0.000 0.000 0.300 167 R C 0.649 176.952 176.300 0.005 0.000 0.984 167 R CA 0.163 56.270 56.100 0.011 0.000 0.882 167 R CB 1.148 31.459 30.300 0.019 0.000 1.180 167 R HN 0.397 nan 8.270 nan 0.000 0.444 168 S N 0.960 116.672 115.700 0.020 0.000 2.522 168 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 168 S C 0.990 175.608 174.600 0.030 0.000 0.986 168 S CA 0.658 58.875 58.200 0.029 0.000 0.929 168 S CB -0.067 63.159 63.200 0.044 0.000 0.769 168 S HN 0.641 nan 8.310 nan 0.000 0.529 169 N N 1.427 120.143 118.700 0.026 0.000 2.322 169 N HA 0.108 4.848 4.740 -0.000 0.000 0.194 169 N C -0.014 175.512 175.510 0.027 0.000 1.126 169 N CA -0.209 52.858 53.050 0.029 0.000 0.845 169 N CB -0.329 38.175 38.487 0.028 0.000 0.976 169 N HN 0.467 nan 8.380 nan 0.000 0.475 170 I N 1.913 122.498 120.570 0.025 0.000 2.281 170 I HA 0.109 4.279 4.170 -0.000 0.000 0.293 170 I C 0.408 176.579 176.117 0.091 0.000 1.085 170 I CA -0.524 60.796 61.300 0.034 0.000 1.257 170 I CB 0.508 38.520 38.000 0.019 0.000 1.430 170 I HN 0.024 nan 8.210 nan 0.000 0.489 171 I N 2.264 122.826 120.570 -0.013 0.000 4.240 171 I HA 0.624 4.794 4.170 -0.000 0.000 0.331 171 I C 0.484 176.188 176.117 -0.689 0.000 1.381 171 I CA -0.419 60.808 61.300 -0.121 0.000 1.136 171 I CB 0.401 38.378 38.000 -0.037 0.000 1.137 171 I HN 0.392 nan 8.210 nan 0.000 0.411 172 G N 0.505 108.708 108.800 -0.995 0.000 2.523 172 G HA2 0.652 4.612 3.960 -0.000 0.000 0.291 172 G HA3 0.652 4.612 3.960 -0.000 0.000 0.291 172 G C -2.161 172.343 174.900 -0.660 0.000 1.450 172 G CA -0.576 43.809 45.100 -1.193 0.000 0.790 172 G HN 0.203 nan 8.290 nan 0.000 0.496 173 I N -0.387 119.930 120.570 -0.422 0.000 2.752 173 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 173 I C -0.912 175.094 176.117 -0.184 0.000 1.219 173 I CA -1.036 60.179 61.300 -0.142 0.000 1.030 173 I CB 2.256 40.325 38.000 0.116 0.000 1.259 173 I HN 0.465 nan 8.210 nan 0.000 0.423 174 K N 5.292 125.561 120.400 -0.218 0.000 2.292 174 K HA 0.247 4.567 4.320 -0.000 0.000 0.270 174 K C -1.244 175.284 176.600 -0.121 0.000 1.062 174 K CA -0.391 55.727 56.287 -0.282 0.000 0.916 174 K CB 0.672 32.819 32.500 -0.588 0.000 1.166 174 K HN 0.466 nan 8.250 nan 0.000 0.458 175 D N 3.396 123.739 120.400 -0.096 0.000 2.443 175 D HA 0.128 4.768 4.640 -0.000 0.000 0.221 175 D C -1.079 175.121 176.300 -0.166 0.000 1.097 175 D CA -0.214 53.764 54.000 -0.036 0.000 0.865 175 D CB 1.031 41.864 40.800 0.056 0.000 1.034 175 D HN 0.329 nan 8.370 nan 0.000 0.511 176 T N 4.886 119.308 114.554 -0.221 0.000 2.910 176 T HA 0.505 4.855 4.350 -0.000 0.000 0.323 176 T C 0.100 174.571 174.700 -0.382 0.000 1.091 176 T CA -0.450 61.312 62.100 -0.563 0.000 0.960 176 T CB -0.156 68.168 68.868 -0.906 0.000 1.024 176 T HN 0.426 nan 8.240 nan 0.000 0.509 177 I N 2.007 122.415 120.570 -0.270 0.000 2.752 177 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 177 I C -1.671 174.540 176.117 0.156 0.000 1.507 177 I CA -0.688 60.631 61.300 0.032 0.000 1.038 177 I CB 2.249 40.155 38.000 -0.156 0.000 1.390 177 I HN 0.250 nan 8.210 nan 0.000 0.435 178 D N 5.183 125.743 120.400 0.268 0.000 2.563 178 D HA 0.339 4.979 4.640 -0.000 0.000 0.222 178 D C -1.131 175.229 176.300 0.100 0.000 1.145 178 D CA 0.527 54.638 54.000 0.185 0.000 1.001 178 D CB 0.381 41.290 40.800 0.181 0.000 1.049 178 D HN 0.392 nan 8.370 nan 0.000 0.515 179 S N 2.122 117.779 115.700 -0.071 0.000 2.652 179 S HA 0.173 4.643 4.470 -0.000 0.000 0.273 179 S C 0.906 175.548 174.600 0.070 0.000 1.172 179 S CA -0.738 57.503 58.200 0.069 0.000 1.009 179 S CB 0.923 64.183 63.200 0.099 0.000 1.094 179 S HN -0.014 nan 8.310 nan 0.000 0.471 180 V N 4.948 124.975 119.914 0.188 0.000 2.343 180 V HA -0.117 4.002 4.120 -0.000 0.000 0.247 180 V C 2.903 179.072 176.094 0.124 0.000 1.051 180 V CA 2.516 64.924 62.300 0.180 0.000 1.036 180 V CB -1.294 30.638 31.823 0.182 0.000 0.654 180 V HN 0.951 nan 8.190 nan 0.000 0.451 181 A N -0.830 122.060 122.820 0.117 0.000 1.883 181 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 181 A C 2.283 179.920 177.584 0.089 0.000 1.186 181 A CA 2.213 54.306 52.037 0.093 0.000 0.624 181 A CB -0.924 18.127 19.000 0.086 0.000 0.822 181 A HN 0.675 nan 8.150 nan 0.000 0.444 182 H N -0.831 118.261 119.070 0.038 0.000 2.353 182 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 182 H C 1.944 177.289 175.328 0.029 0.000 1.090 182 H CA 1.792 57.859 56.048 0.032 0.000 1.327 182 H CB -0.051 29.726 29.762 0.026 0.000 1.383 182 H HN 0.301 nan 8.280 nan 0.000 0.508 183 L N 1.096 122.405 121.223 0.143 0.000 2.056 183 L HA -0.123 4.216 4.340 -0.000 0.000 0.207 183 L C 2.869 179.775 176.870 0.060 0.000 1.078 183 L CA 1.443 56.335 54.840 0.088 0.000 0.749 183 L CB -1.085 41.010 42.059 0.060 0.000 0.901 183 L HN 0.236 nan 8.230 nan 0.000 0.433 184 R N -0.808 119.737 120.500 0.074 0.000 2.073 184 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 184 R C 1.572 177.957 176.300 0.142 0.000 1.134 184 R CA 1.066 57.232 56.100 0.110 0.000 0.952 184 R CB -0.160 30.216 30.300 0.127 0.000 0.850 184 R HN 0.339 nan 8.270 nan 0.000 0.433 188 H N 1.170 120.230 119.070 -0.016 0.000 2.289 188 H HA -0.165 4.391 4.556 -0.000 0.000 0.296 188 H C 2.001 177.303 175.328 -0.044 0.000 1.091 188 H CA 3.086 59.117 56.048 -0.027 0.000 1.274 188 H CB 0.013 29.758 29.762 -0.029 0.000 1.364 188 H HN 0.273 nan 8.280 nan 0.000 0.490 189 T N -0.518 114.083 114.554 0.080 0.000 2.701 189 T HA -0.109 4.241 4.350 -0.000 0.000 0.263 189 T C 2.194 176.862 174.700 -0.053 0.000 1.040 189 T CA 1.551 63.649 62.100 -0.003 0.000 1.147 189 T CB -0.321 68.524 68.868 -0.038 0.000 0.865 189 T HN 0.086 nan 8.240 nan 0.000 0.426 190 V N 1.003 120.857 119.914 -0.099 0.000 2.500 190 V HA 0.047 4.167 4.120 -0.000 0.000 0.243 190 V C 2.254 178.288 176.094 -0.099 0.000 1.039 190 V CA 1.106 63.280 62.300 -0.211 0.000 1.053 190 V CB -0.422 31.057 31.823 -0.573 0.000 0.695 190 V HN 0.353 nan 8.190 nan 0.000 0.463 191 K N 0.824 121.213 120.400 -0.018 0.000 2.288 191 K HA 0.024 4.344 4.320 -0.000 0.000 0.201 191 K C 2.193 178.779 176.600 -0.024 0.000 1.048 191 K CA 1.031 57.341 56.287 0.038 0.000 0.956 191 K CB -0.420 32.114 32.500 0.056 0.000 0.746 191 K HN 0.526 nan 8.250 nan 0.000 0.461 192 G N 1.306 110.084 108.800 -0.038 0.000 2.418 192 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 192 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 192 G C 1.528 176.371 174.900 -0.094 0.000 1.158 192 G CA 0.999 46.071 45.100 -0.047 0.000 0.771 192 G HN 0.352 nan 8.290 nan 0.000 0.545 193 A N -1.115 121.631 122.820 -0.124 0.000 2.030 193 A HA 0.229 4.549 4.320 -0.000 0.000 0.215 193 A C 0.922 178.182 177.584 -0.539 0.000 1.164 193 A CA 0.325 52.189 52.037 -0.288 0.000 0.697 193 A CB 0.039 18.884 19.000 -0.259 0.000 0.827 193 A HN 0.407 nan 8.150 nan 0.000 0.457 194 H N -0.683 118.338 119.070 -0.082 0.000 2.607 194 H HA 0.183 4.739 4.556 -0.000 0.000 0.248 194 H C -2.169 173.135 175.328 -0.039 0.000 1.355 194 H CA -1.469 54.553 56.048 -0.043 0.000 1.524 194 H CB 1.023 30.784 29.762 -0.003 0.000 1.563 194 H HN 0.228 nan 8.280 nan 0.000 0.509 195 P HA -0.184 nan 4.420 nan 0.000 0.217 195 P C 0.619 177.809 177.300 -0.184 0.000 1.148 195 P CA 1.531 64.501 63.100 -0.217 0.000 0.828 195 P CB 0.215 31.663 31.700 -0.421 0.000 0.783 196 H N -3.070 116.069 119.070 0.115 0.000 2.529 196 H HA 0.202 4.758 4.556 -0.000 0.000 0.277 196 H C 0.419 175.811 175.328 0.106 0.000 1.004 196 H CA -0.794 55.303 56.048 0.082 0.000 1.167 196 H CB -0.548 29.239 29.762 0.043 0.000 1.445 196 H HN 0.071 nan 8.280 nan 0.000 0.554 197 F N 2.585 122.590 119.950 0.091 0.000 2.538 197 F HA 0.039 4.566 4.527 -0.000 0.000 0.371 197 F C 0.256 176.073 175.800 0.027 0.000 1.087 197 F CA -0.165 57.861 58.000 0.043 0.000 1.250 197 F CB 0.686 39.704 39.000 0.029 0.000 1.110 197 F HN -0.117 nan 8.300 nan 0.000 0.570 198 T N 6.551 120.824 114.554 -0.469 0.000 2.743 198 T HA 0.383 4.733 4.350 -0.000 0.000 0.293 198 T C -0.459 174.060 174.700 -0.302 0.000 0.945 198 T CA -0.518 61.414 62.100 -0.280 0.000 1.030 198 T CB 0.786 69.523 68.868 -0.217 0.000 0.912 198 T HN 0.340 nan 8.240 nan 0.000 0.483 199 V N 5.614 125.482 119.914 -0.077 0.000 2.347 199 V HA 0.408 4.528 4.120 -0.000 0.000 0.280 199 V C -0.570 175.488 176.094 -0.060 0.000 1.021 199 V CA -0.834 61.451 62.300 -0.025 0.000 0.847 199 V CB 1.012 32.878 31.823 0.073 0.000 0.990 199 V HN 0.569 nan 8.190 nan 0.000 0.444 200 L N 5.661 126.826 121.223 -0.098 0.000 2.341 200 L HA 0.590 4.930 4.340 -0.000 0.000 0.278 200 L C 0.269 177.073 176.870 -0.111 0.000 1.005 200 L CA -0.265 54.508 54.840 -0.112 0.000 0.818 200 L CB 1.454 43.410 42.059 -0.171 0.000 1.259 200 L HN 0.927 nan 8.230 nan 0.000 0.418 201 C N 0.156 119.409 119.300 -0.079 0.000 2.534 201 C HA 0.701 5.161 4.460 -0.000 0.000 0.385 201 C C 1.468 176.371 174.990 -0.146 0.000 1.264 201 C CA -0.145 58.825 59.018 -0.081 0.000 2.342 201 C CB 0.473 28.221 27.740 0.015 0.000 2.564 201 C HN 0.978 nan 8.230 nan 0.000 0.603 202 G N -0.159 108.482 108.800 -0.266 0.000 2.939 202 G HA2 0.262 4.222 3.960 -0.000 0.000 0.210 202 G HA3 0.262 4.222 3.960 -0.000 0.000 0.210 202 G C -0.073 174.620 174.900 -0.346 0.000 1.160 202 G CA 0.317 45.175 45.100 -0.403 0.000 0.770 202 G HN 0.731 nan 8.290 nan 0.000 0.543 203 Y N 1.101 121.415 120.300 0.023 0.000 2.352 203 Y HA 0.307 4.857 4.550 -0.000 0.000 0.339 203 Y C 0.830 176.823 175.900 0.155 0.000 0.992 203 Y CA -2.241 55.932 58.100 0.121 0.000 1.100 203 Y CB 1.572 40.163 38.460 0.218 0.000 1.192 203 Y HN -0.033 nan 8.280 nan 0.000 0.458 204 D N 0.989 121.598 120.400 0.349 0.000 2.149 204 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 204 D C 0.942 177.370 176.300 0.214 0.000 1.001 204 D CA 2.041 56.180 54.000 0.231 0.000 0.849 204 D CB -0.066 40.870 40.800 0.227 0.000 0.939 204 D HN 0.707 nan 8.370 nan 0.000 0.449 205 D N -0.857 119.669 120.400 0.211 0.000 2.349 205 D HA -0.095 4.545 4.640 -0.000 0.000 0.224 205 D C 1.165 177.478 176.300 0.021 0.000 1.029 205 D CA 0.478 54.539 54.000 0.102 0.000 0.879 205 D CB -0.562 40.221 40.800 -0.028 0.000 0.906 205 D HN 0.382 nan 8.370 nan 0.000 0.528 206 H N -0.452 118.744 119.070 0.210 0.000 2.755 206 H HA 0.170 4.726 4.556 -0.000 0.000 0.273 206 H C 1.628 177.003 175.328 0.078 0.000 1.055 206 H CA -0.282 55.859 56.048 0.154 0.000 1.191 206 H CB 0.923 30.775 29.762 0.151 0.000 1.536 206 H HN 0.075 nan 8.280 nan 0.000 0.529 207 L N 0.481 121.803 121.223 0.165 0.000 1.989 207 L HA -0.156 4.183 4.340 -0.000 0.000 0.211 207 L C 2.148 178.997 176.870 -0.035 0.000 1.071 207 L CA 1.593 56.473 54.840 0.066 0.000 0.749 207 L CB -1.006 41.103 42.059 0.083 0.000 0.890 207 L HN 0.050 nan 8.230 nan 0.000 0.431 208 F N 0.738 120.547 119.950 -0.235 0.000 2.091 208 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 208 F C 2.334 177.877 175.800 -0.428 0.000 1.103 208 F CA 2.142 59.875 58.000 -0.445 0.000 1.228 208 F CB -0.511 37.966 39.000 -0.872 0.000 0.984 208 F HN 0.274 nan 8.300 nan 0.000 0.477 209 N N -0.277 118.303 118.700 -0.201 0.000 2.120 209 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 209 N C 1.825 177.216 175.510 -0.199 0.000 1.024 209 N CA 1.958 54.899 53.050 -0.182 0.000 0.852 209 N CB -0.971 37.532 38.487 0.026 0.000 1.003 209 N HN 0.299 nan 8.380 nan 0.000 0.424 210 T N 1.757 116.235 114.554 -0.127 0.000 2.720 210 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 210 T C 2.103 176.657 174.700 -0.243 0.000 1.037 210 T CA 0.819 62.846 62.100 -0.123 0.000 1.144 210 T CB -0.273 68.562 68.868 -0.054 0.000 0.864 210 T HN 0.151 nan 8.240 nan 0.000 0.444 211 L N -0.018 120.946 121.223 -0.433 0.000 2.027 211 L HA -0.037 4.302 4.340 -0.000 0.000 0.206 211 L C 2.364 178.796 176.870 -0.730 0.000 1.074 211 L CA 0.848 55.291 54.840 -0.661 0.000 0.745 211 L CB -0.548 40.783 42.059 -1.213 0.000 0.898 211 L HN 0.187 nan 8.230 nan 0.000 0.433 212 L N -0.837 119.856 121.223 -0.882 0.000 2.201 212 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 212 L C 2.090 178.816 176.870 -0.240 0.000 1.105 212 L CA 1.097 55.566 54.840 -0.617 0.000 0.775 212 L CB -0.475 41.182 42.059 -0.670 0.000 0.913 212 L HN 0.180 nan 8.230 nan 0.000 0.440 213 L N -0.638 120.462 121.223 -0.206 0.000 2.478 213 L HA 0.172 4.512 4.340 -0.000 0.000 0.223 213 L C 1.650 178.462 176.870 -0.097 0.000 1.140 213 L CA 1.346 56.122 54.840 -0.108 0.000 0.842 213 L CB -1.219 40.795 42.059 -0.074 0.000 0.953 213 L HN 0.475 nan 8.230 nan 0.000 0.452 214 G N -1.635 107.118 108.800 -0.078 0.000 2.148 214 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.203 214 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.203 214 G C 0.712 175.597 174.900 -0.024 0.000 0.993 214 G CA 0.053 45.134 45.100 -0.031 0.000 0.661 214 G HN 0.641 nan 8.290 nan 0.000 0.518 215 G N -0.969 107.803 108.800 -0.047 0.000 2.531 215 G HA2 0.534 4.494 3.960 -0.000 0.000 0.281 215 G HA3 0.534 4.494 3.960 -0.000 0.000 0.281 215 G C 0.297 175.182 174.900 -0.025 0.000 1.382 215 G CA 0.509 45.593 45.100 -0.027 0.000 1.045 215 G HN 0.083 nan 8.290 nan 0.000 0.533 216 D N -1.013 119.370 120.400 -0.029 0.000 2.479 216 D HA 0.310 4.950 4.640 -0.000 0.000 0.216 216 D C 1.104 177.389 176.300 -0.025 0.000 1.110 216 D CA 0.958 54.949 54.000 -0.015 0.000 0.841 216 D CB 1.802 42.591 40.800 -0.019 0.000 1.040 216 D HN 0.721 nan 8.370 nan 0.000 0.505 217 G N 0.717 109.488 108.800 -0.049 0.000 2.334 217 G HA2 0.438 4.398 3.960 -0.000 0.000 0.249 217 G HA3 0.438 4.398 3.960 -0.000 0.000 0.249 217 G C -1.766 173.103 174.900 -0.052 0.000 1.327 217 G CA -0.122 44.951 45.100 -0.045 0.000 0.979 217 G HN 0.345 nan 8.290 nan 0.000 0.471 218 A N -0.960 121.829 122.820 -0.051 0.000 2.574 218 A HA 0.774 5.094 4.320 -0.000 0.000 0.297 218 A C -1.166 176.371 177.584 -0.078 0.000 1.062 218 A CA -0.458 51.545 52.037 -0.057 0.000 0.686 218 A CB 1.250 20.244 19.000 -0.011 0.000 1.285 218 A HN 1.190 nan 8.150 nan 0.000 0.403 219 I N 2.839 123.341 120.570 -0.113 0.000 2.460 219 I HA 0.395 4.565 4.170 -0.000 0.000 0.277 219 I C 0.192 176.263 176.117 -0.076 0.000 1.057 219 I CA -0.084 61.152 61.300 -0.106 0.000 1.179 219 I CB 1.091 38.977 38.000 -0.190 0.000 1.329 219 I HN 0.687 nan 8.210 nan 0.000 0.478 220 S N 3.293 118.975 115.700 -0.030 0.000 2.595 220 S HA 0.672 5.142 4.470 -0.000 0.000 0.281 220 S C 0.751 175.366 174.600 0.026 0.000 1.117 220 S CA -0.294 57.915 58.200 0.014 0.000 0.873 220 S CB 2.066 65.311 63.200 0.075 0.000 1.108 220 S HN 0.494 nan 8.310 nan 0.000 0.477 221 A N 1.930 124.793 122.820 0.073 0.000 1.948 221 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 221 A C 2.304 179.898 177.584 0.017 0.000 1.177 221 A CA 2.374 54.470 52.037 0.099 0.000 0.636 221 A CB -1.607 17.432 19.000 0.065 0.000 0.815 221 A HN 1.639 nan 8.150 nan 0.000 0.449 222 S N -0.460 115.190 115.700 -0.082 0.000 2.474 222 S HA 0.055 4.525 4.470 -0.000 0.000 0.235 222 S C 1.937 176.166 174.600 -0.619 0.000 0.997 222 S CA 1.144 58.916 58.200 -0.713 0.000 0.949 222 S CB -1.049 61.939 63.200 -0.354 0.000 0.766 222 S HN 0.749 nan 8.310 nan 0.000 0.517 223 G N 2.393 111.035 108.800 -0.265 0.000 2.507 223 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.221 223 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.221 223 G C 1.555 176.357 174.900 -0.164 0.000 1.119 223 G CA 1.032 46.028 45.100 -0.174 0.000 0.751 223 G HN 0.591 nan 8.290 nan 0.000 0.574 224 N N 0.198 118.799 118.700 -0.165 0.000 2.135 224 N HA -0.028 4.712 4.740 -0.000 0.000 0.186 224 N C 1.917 177.446 175.510 0.032 0.000 1.027 224 N CA 1.589 54.625 53.050 -0.024 0.000 0.849 224 N CB -0.206 38.351 38.487 0.118 0.000 1.002 224 N HN 0.606 nan 8.380 nan 0.000 0.425 225 F N -1.619 118.377 119.950 0.076 0.000 2.727 225 F HA 0.623 5.150 4.527 -0.000 0.000 0.302 225 F C 0.728 176.562 175.800 0.057 0.000 1.107 225 F CA -0.529 57.512 58.000 0.069 0.000 1.277 225 F CB 0.278 39.328 39.000 0.083 0.000 1.079 225 F HN -0.157 nan 8.300 nan 0.000 0.594 226 A N 1.670 124.305 122.820 -0.308 0.000 3.176 226 A HA 0.459 4.779 4.320 -0.000 0.000 0.265 226 A C -1.936 175.554 177.584 -0.156 0.000 0.936 226 A CA -0.908 51.055 52.037 -0.124 0.000 1.033 226 A CB -0.420 18.550 19.000 -0.051 0.000 1.158 226 A HN 0.050 nan 8.150 nan 0.000 0.485 227 P HA -0.244 nan 4.420 nan 0.000 0.218 227 P C 1.559 178.805 177.300 -0.089 0.000 1.149 227 P CA 1.309 64.347 63.100 -0.102 0.000 0.817 227 P CB 0.137 31.797 31.700 -0.066 0.000 0.785 228 Q N 0.613 120.370 119.800 -0.073 0.000 2.152 228 Q HA -0.110 4.229 4.340 -0.000 0.000 0.206 228 Q C 1.923 177.816 176.000 -0.177 0.000 0.985 228 Q CA 1.755 57.500 55.803 -0.096 0.000 0.863 228 Q CB -1.959 26.749 28.738 -0.050 0.000 0.904 228 Q HN 0.135 nan 8.270 nan 0.000 0.422 229 V N 1.724 121.563 119.914 -0.125 0.000 2.261 229 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 229 V C 2.566 178.552 176.094 -0.180 0.000 1.047 229 V CA 2.040 64.258 62.300 -0.136 0.000 1.015 229 V CB -0.866 30.968 31.823 0.017 0.000 0.642 229 V HN 0.358 nan 8.190 nan 0.000 0.446 230 S N -0.120 115.520 115.700 -0.100 0.000 2.355 230 S HA -0.142 4.328 4.470 -0.000 0.000 0.222 230 S C 2.058 176.605 174.600 -0.088 0.000 1.031 230 S CA 1.440 59.604 58.200 -0.059 0.000 0.993 230 S CB -0.221 62.953 63.200 -0.042 0.000 0.859 230 S HN 0.361 nan 8.310 nan 0.000 0.453 231 V N 3.259 123.106 119.914 -0.111 0.000 2.252 231 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 231 V C 2.170 178.173 176.094 -0.153 0.000 1.056 231 V CA 1.810 64.050 62.300 -0.101 0.000 1.022 231 V CB -0.867 30.906 31.823 -0.084 0.000 0.641 231 V HN 0.428 nan 8.190 nan 0.000 0.445 232 N N -0.067 118.438 118.700 -0.325 0.000 2.166 232 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 232 N C 1.781 177.085 175.510 -0.342 0.000 1.019 232 N CA 1.365 54.124 53.050 -0.484 0.000 0.856 232 N CB -0.520 37.323 38.487 -1.073 0.000 0.993 232 N HN 0.466 nan 8.380 nan 0.000 0.426 233 L N 0.416 121.454 121.223 -0.307 0.000 1.990 233 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 233 L C 2.180 179.150 176.870 0.167 0.000 1.072 233 L CA 1.194 56.101 54.840 0.112 0.000 0.755 233 L CB -0.321 41.837 42.059 0.165 0.000 0.889 233 L HN 0.094 nan 8.230 nan 0.000 0.432 234 L N 0.221 121.498 121.223 0.090 0.000 2.042 234 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 234 L C 2.568 179.541 176.870 0.172 0.000 1.076 234 L CA 2.007 56.933 54.840 0.143 0.000 0.749 234 L CB -0.701 41.403 42.059 0.074 0.000 0.893 234 L HN 0.273 nan 8.230 nan 0.000 0.432 235 K N -0.759 119.697 120.400 0.093 0.000 2.057 235 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 235 K C 1.979 178.647 176.600 0.113 0.000 1.050 235 K CA 1.286 57.618 56.287 0.076 0.000 0.935 235 K CB -0.222 32.296 32.500 0.031 0.000 0.715 235 K HN 0.414 nan 8.250 nan 0.000 0.439 236 A N 1.839 124.762 122.820 0.172 0.000 1.877 236 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 236 A C 2.047 179.767 177.584 0.228 0.000 1.186 236 A CA 1.366 53.531 52.037 0.213 0.000 0.620 236 A CB -1.258 17.935 19.000 0.322 0.000 0.822 236 A HN 0.771 nan 8.150 nan 0.000 0.443 237 W N 0.838 122.193 121.300 0.092 0.000 2.333 237 W HA -0.221 4.439 4.660 -0.000 0.000 0.316 237 W C 2.214 178.746 176.519 0.021 0.000 1.215 237 W CA 1.910 59.287 57.345 0.054 0.000 1.278 237 W CB -0.299 29.178 29.460 0.030 0.000 1.154 237 W HN 0.309 nan 8.180 nan 0.000 0.486 238 R N 0.060 120.531 120.500 -0.048 0.000 2.152 238 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 238 R C 1.371 177.570 176.300 -0.168 0.000 1.117 238 R CA 1.687 57.680 56.100 -0.178 0.000 0.981 238 R CB -0.496 29.792 30.300 -0.019 0.000 0.870 238 R HN 0.060 nan 8.270 nan 0.000 0.451 239 D N -0.637 119.713 120.400 -0.082 0.000 2.363 239 D HA 0.039 4.678 4.640 -0.000 0.000 0.226 239 D C 1.076 177.317 176.300 -0.100 0.000 1.020 239 D CA 0.919 54.879 54.000 -0.066 0.000 0.892 239 D CB 0.192 40.989 40.800 -0.005 0.000 0.900 239 D HN 0.413 nan 8.370 nan 0.000 0.531 240 G N 1.203 109.890 108.800 -0.189 0.000 2.155 240 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 240 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 240 G C 0.086 174.950 174.900 -0.061 0.000 0.983 240 G CA 0.158 45.142 45.100 -0.193 0.000 0.676 240 G HN 0.348 nan 8.290 nan 0.000 0.528 241 D N 0.645 121.054 120.400 0.016 0.000 2.524 241 D HA 0.472 5.112 4.640 -0.000 0.000 0.222 241 D C 1.630 178.032 176.300 0.170 0.000 1.142 241 D CA -0.150 53.898 54.000 0.080 0.000 0.973 241 D CB 0.671 41.523 40.800 0.086 0.000 1.025 241 D HN 0.056 nan 8.370 nan 0.000 0.519 242 V N 2.910 122.937 119.914 0.188 0.000 2.548 242 V HA -0.138 3.981 4.120 -0.000 0.000 0.249 242 V C 2.485 178.748 176.094 0.282 0.000 1.055 242 V CA 1.629 64.124 62.300 0.326 0.000 1.065 242 V CB -0.528 31.495 31.823 0.335 0.000 0.681 242 V HN 0.550 nan 8.190 nan 0.000 0.462 243 A N 0.184 123.102 122.820 0.163 0.000 1.902 243 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 243 A C 2.335 179.953 177.584 0.056 0.000 1.181 243 A CA 2.184 54.278 52.037 0.094 0.000 0.623 243 A CB -0.443 18.587 19.000 0.050 0.000 0.818 243 A HN 0.505 nan 8.150 nan 0.000 0.443 244 K N -0.367 120.078 120.400 0.076 0.000 2.026 244 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 244 K C 2.198 178.856 176.600 0.097 0.000 1.048 244 K CA 1.268 57.575 56.287 0.033 0.000 0.929 244 K CB -0.350 32.218 32.500 0.113 0.000 0.713 244 K HN 0.368 nan 8.250 nan 0.000 0.439 245 A N 1.039 124.033 122.820 0.290 0.000 1.883 245 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 245 A C 2.347 180.081 177.584 0.250 0.000 1.186 245 A CA 2.074 54.372 52.037 0.434 0.000 0.624 245 A CB -1.017 18.327 19.000 0.573 0.000 0.822 245 A HN 0.489 nan 8.150 nan 0.000 0.444 246 A N -0.558 122.310 122.820 0.080 0.000 1.978 246 A HA 0.070 4.390 4.320 -0.000 0.000 0.220 246 A C 2.396 179.864 177.584 -0.192 0.000 1.170 246 A CA 2.033 53.876 52.037 -0.324 0.000 0.636 246 A CB -1.398 17.466 19.000 -0.226 0.000 0.810 246 A HN 0.783 nan 8.150 nan 0.000 0.448 247 G N -1.475 107.228 108.800 -0.162 0.000 2.418 247 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.217 247 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.217 247 G C 1.464 176.222 174.900 -0.236 0.000 1.158 247 G CA 1.179 46.132 45.100 -0.246 0.000 0.771 247 G HN 0.633 nan 8.290 nan 0.000 0.545 248 Y N -0.432 119.869 120.300 0.001 0.000 2.293 248 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 248 Y C 2.710 178.617 175.900 0.011 0.000 1.137 248 Y CA 1.227 59.337 58.100 0.017 0.000 1.202 248 Y CB -0.258 38.237 38.460 0.058 0.000 0.990 248 Y HN 0.369 nan 8.280 nan 0.000 0.537 249 H N 0.498 119.558 119.070 -0.016 0.000 2.387 249 H HA -0.177 4.379 4.556 -0.000 0.000 0.299 249 H C 2.166 177.414 175.328 -0.133 0.000 1.090 249 H CA 1.989 57.958 56.048 -0.131 0.000 1.332 249 H CB -0.212 29.251 29.762 -0.499 0.000 1.386 249 H HN 0.362 nan 8.280 nan 0.000 0.516 250 Q N -0.591 119.045 119.800 -0.273 0.000 2.135 250 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 250 Q C 1.885 177.768 176.000 -0.196 0.000 0.981 250 Q CA 2.163 57.789 55.803 -0.295 0.000 0.856 250 Q CB 0.034 28.654 28.738 -0.196 0.000 0.902 250 Q HN 0.532 nan 8.270 nan 0.000 0.425 251 T N 0.870 115.367 114.554 -0.094 0.000 2.737 251 T HA -0.122 4.228 4.350 -0.000 0.000 0.265 251 T C 1.564 176.238 174.700 -0.043 0.000 1.038 251 T CA 0.852 62.929 62.100 -0.037 0.000 1.144 251 T CB -0.146 68.750 68.868 0.047 0.000 0.866 251 T HN 0.144 nan 8.240 nan 0.000 0.434 252 L N 0.898 122.106 121.223 -0.026 0.000 2.127 252 L HA 0.061 4.401 4.340 -0.000 0.000 0.211 252 L C 2.250 179.076 176.870 -0.072 0.000 1.089 252 L CA 1.251 56.093 54.840 0.003 0.000 0.757 252 L CB -1.197 40.920 42.059 0.097 0.000 0.899 252 L HN 0.299 nan 8.230 nan 0.000 0.434 253 L N -1.312 119.777 121.223 -0.223 0.000 2.131 253 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 253 L C 2.395 179.169 176.870 -0.160 0.000 1.092 253 L CA 0.899 55.588 54.840 -0.251 0.000 0.759 253 L CB -0.238 41.578 42.059 -0.404 0.000 0.903 253 L HN 0.364 nan 8.230 nan 0.000 0.435 254 Q N -0.818 118.900 119.800 -0.137 0.000 2.339 254 Q HA 0.071 4.411 4.340 -0.000 0.000 0.205 254 Q C 2.278 178.201 176.000 -0.128 0.000 0.925 254 Q CA 0.637 56.368 55.803 -0.120 0.000 0.898 254 Q CB 0.356 29.033 28.738 -0.102 0.000 1.013 254 Q HN 0.522 nan 8.270 nan 0.000 0.504 255 I N 1.630 122.138 120.570 -0.104 0.000 2.194 255 I HA -0.241 3.928 4.170 -0.000 0.000 0.246 255 I C -0.731 175.166 176.117 -0.366 0.000 1.093 255 I CA 1.210 62.432 61.300 -0.131 0.000 1.355 255 I CB -1.208 36.799 38.000 0.011 0.000 1.046 255 I HN 0.102 nan 8.210 nan 0.000 0.413 256 P HA -0.153 nan 4.420 nan 0.000 0.231 256 P C 0.194 177.232 177.300 -0.437 0.000 1.158 256 P CA 0.651 63.450 63.100 -0.501 0.000 0.763 256 P CB -0.211 31.423 31.700 -0.110 0.000 0.805 260 Q N 1.110 120.862 119.800 -0.079 0.000 2.364 260 Q HA 0.016 4.356 4.340 -0.000 0.000 0.207 260 Q C 1.647 177.660 176.000 0.022 0.000 0.970 260 Q CA 1.202 56.993 55.803 -0.019 0.000 0.888 260 Q CB 0.017 28.731 28.738 -0.041 0.000 0.951 260 Q HN 0.494 nan 8.270 nan 0.000 0.469 261 L N -0.064 121.173 121.223 0.023 0.000 2.131 261 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 261 L C 0.730 177.643 176.870 0.071 0.000 1.092 261 L CA 0.719 55.580 54.840 0.035 0.000 0.759 261 L CB 0.013 42.085 42.059 0.022 0.000 0.903 261 L HN 0.199 nan 8.230 nan 0.000 0.435 262 D N -2.146 118.333 120.400 0.132 0.000 2.599 262 D HA 0.337 4.976 4.640 -0.000 0.000 0.252 262 D C -1.260 175.164 176.300 0.207 0.000 1.232 262 D CA -0.223 53.859 54.000 0.136 0.000 0.819 262 D CB 2.358 43.228 40.800 0.117 0.000 1.401 262 D HN -0.315 nan 8.370 nan 0.000 0.429 263 T N 2.042 116.680 114.554 0.141 0.000 2.949 263 T HA 0.560 4.910 4.350 -0.000 0.000 0.300 263 T C -2.325 172.395 174.700 0.034 0.000 0.988 263 T CA -0.899 61.281 62.100 0.134 0.000 0.993 263 T CB 1.700 70.637 68.868 0.115 0.000 0.984 263 T HN 0.167 nan 8.240 nan 0.000 0.442 264 P HA 0.391 nan 4.420 nan 0.000 0.274 264 P C 0.006 177.296 177.300 -0.017 0.000 1.256 264 P CA -0.807 62.234 63.100 -0.099 0.000 0.795 264 P CB 0.400 31.976 31.700 -0.207 0.000 1.038 265 F N -1.993 117.990 119.950 0.055 0.000 2.708 265 F HA 0.236 4.763 4.527 -0.000 0.000 0.300 265 F C 1.221 177.067 175.800 0.077 0.000 1.118 265 F CA -0.668 57.381 58.000 0.081 0.000 1.307 265 F CB -1.355 37.731 39.000 0.144 0.000 0.986 265 F HN -0.020 nan 8.300 nan 0.000 0.522 266 V N -0.553 119.295 119.914 -0.109 0.000 2.490 266 V HA -0.306 3.813 4.120 -0.000 0.000 0.250 266 V C 2.384 178.521 176.094 0.073 0.000 1.061 266 V CA 2.077 64.365 62.300 -0.021 0.000 1.064 266 V CB -1.145 30.640 31.823 -0.064 0.000 0.670 266 V HN 0.541 nan 8.190 nan 0.000 0.461 267 N N 1.984 120.722 118.700 0.064 0.000 2.084 267 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 267 N C 1.627 177.194 175.510 0.094 0.000 1.030 267 N CA 2.292 55.382 53.050 0.066 0.000 0.849 267 N CB -1.421 37.089 38.487 0.037 0.000 1.012 267 N HN 0.418 nan 8.380 nan 0.000 0.423 268 V N 1.428 121.428 119.914 0.144 0.000 2.332 268 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 268 V C 2.506 178.667 176.094 0.111 0.000 1.055 268 V CA 1.508 63.888 62.300 0.134 0.000 1.038 268 V CB -0.605 31.349 31.823 0.219 0.000 0.651 268 V HN 0.269 nan 8.190 nan 0.000 0.450 269 I N -0.414 120.291 120.570 0.225 0.000 2.179 269 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 269 I C 2.558 178.778 176.117 0.172 0.000 1.088 269 I CA 1.748 63.207 61.300 0.264 0.000 1.357 269 I CB -0.447 37.760 38.000 0.345 0.000 1.051 269 I HN 0.280 nan 8.210 nan 0.000 0.409 270 K N 0.387 120.866 120.400 0.131 0.000 2.057 270 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 270 K C 2.018 178.656 176.600 0.064 0.000 1.050 270 K CA 1.028 57.375 56.287 0.101 0.000 0.935 270 K CB -0.146 32.409 32.500 0.092 0.000 0.715 270 K HN 0.267 nan 8.250 nan 0.000 0.439 271 E N 0.905 121.128 120.200 0.037 0.000 2.110 271 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 271 E C 2.076 178.651 176.600 -0.040 0.000 0.988 271 E CA 1.183 57.586 56.400 0.004 0.000 0.804 271 E CB -0.195 29.503 29.700 -0.002 0.000 0.745 271 E HN 0.325 nan 8.360 nan 0.000 0.458 272 A N 1.357 124.106 122.820 -0.119 0.000 1.902 272 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 272 A C 2.347 179.910 177.584 -0.036 0.000 1.181 272 A CA 1.036 52.915 52.037 -0.262 0.000 0.623 272 A CB -0.674 17.781 19.000 -0.909 0.000 0.818 272 A HN 0.157 nan 8.150 nan 0.000 0.443 273 I N -0.353 120.275 120.570 0.097 0.000 2.151 273 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 273 I C 2.378 178.554 176.117 0.098 0.000 1.080 273 I CA 1.455 62.854 61.300 0.166 0.000 1.339 273 I CB -0.388 37.706 38.000 0.156 0.000 1.039 273 I HN 0.173 nan 8.210 nan 0.000 0.409 274 V N 0.384 120.335 119.914 0.062 0.000 2.295 274 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 274 V C 2.351 178.466 176.094 0.036 0.000 1.049 274 V CA 1.445 63.773 62.300 0.045 0.000 1.024 274 V CB -0.547 31.296 31.823 0.034 0.000 0.648 274 V HN 0.322 nan 8.190 nan 0.000 0.447 275 L N -0.468 120.765 121.223 0.017 0.000 2.131 275 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 275 L C 2.180 179.068 176.870 0.030 0.000 1.092 275 L CA 1.751 56.596 54.840 0.008 0.000 0.759 275 L CB -1.358 40.687 42.059 -0.025 0.000 0.903 275 L HN 0.442 nan 8.230 nan 0.000 0.435 276 C N -0.724 118.611 119.300 0.057 0.000 2.626 276 C HA 0.481 4.941 4.460 -0.000 0.000 0.266 276 C C 1.702 176.739 174.990 0.078 0.000 1.317 276 C CA 0.390 59.461 59.018 0.088 0.000 1.716 276 C CB -0.913 26.923 27.740 0.160 0.000 1.819 276 C HN 0.775 nan 8.230 nan 0.000 0.578 277 G N 0.690 109.529 108.800 0.065 0.000 2.273 277 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.162 277 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.162 277 G C -0.043 174.889 174.900 0.053 0.000 1.006 277 G CA -0.306 44.827 45.100 0.054 0.000 0.704 277 G HN 0.369 nan 8.290 nan 0.000 0.487 278 R N 1.332 121.868 120.500 0.061 0.000 2.272 278 R HA 0.627 4.967 4.340 -0.000 0.000 0.323 278 R C -2.839 173.492 176.300 0.051 0.000 1.002 278 R CA -2.685 53.450 56.100 0.058 0.000 0.900 278 R CB 0.681 31.023 30.300 0.070 0.000 1.151 278 R HN 0.048 nan 8.270 nan 0.000 0.507 279 P HA 0.077 nan 4.420 nan 0.000 0.275 279 P C -0.960 176.361 177.300 0.036 0.000 1.276 279 P CA -0.188 62.934 63.100 0.036 0.000 0.782 279 P CB 0.844 32.562 31.700 0.030 0.000 0.851 280 V N 0.365 120.303 119.914 0.039 0.000 3.078 280 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 280 V C 0.023 176.144 176.094 0.045 0.000 1.138 280 V CA -1.170 61.151 62.300 0.036 0.000 1.007 280 V CB 1.808 33.653 31.823 0.037 0.000 1.045 280 V HN 0.377 nan 8.190 nan 0.000 0.432 281 S N 0.902 116.631 115.700 0.048 0.000 2.576 281 S HA 0.447 4.917 4.470 -0.000 0.000 0.276 281 S C 0.914 175.577 174.600 0.105 0.000 1.339 281 S CA 0.468 58.712 58.200 0.074 0.000 1.039 281 S CB 0.863 64.110 63.200 0.078 0.000 0.902 281 S HN 1.653 nan 8.310 nan 0.000 0.516 282 T N 0.669 115.299 114.554 0.128 0.000 3.111 282 T HA 0.195 4.545 4.350 -0.000 0.000 0.284 282 T C 0.263 175.046 174.700 0.139 0.000 0.983 282 T CA -0.245 61.920 62.100 0.107 0.000 0.900 282 T CB -0.614 68.298 68.868 0.073 0.000 1.132 282 T HN 0.787 nan 8.240 nan 0.000 0.531 283 H N 2.576 121.706 119.070 0.099 0.000 3.094 283 H HA 0.392 4.948 4.556 -0.000 0.000 0.320 283 H C 0.066 175.493 175.328 0.164 0.000 1.000 283 H CA 0.549 56.662 56.048 0.108 0.000 1.413 283 H CB 0.492 30.320 29.762 0.111 0.000 1.405 283 H HN 0.348 nan 8.280 nan 0.000 0.586 284 V N 3.757 123.437 119.914 -0.391 0.000 2.864 284 V HA 0.425 4.544 4.120 -0.000 0.000 0.314 284 V C -0.202 175.585 176.094 -0.512 0.000 1.073 284 V CA -1.288 60.858 62.300 -0.256 0.000 0.956 284 V CB 1.909 33.662 31.823 -0.117 0.000 1.023 284 V HN 0.640 nan 8.190 nan 0.000 0.435 285 L N 3.792 124.821 121.223 -0.323 0.000 2.371 285 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 285 L C -2.044 174.692 176.870 -0.222 0.000 1.124 285 L CA -1.686 52.962 54.840 -0.320 0.000 0.816 285 L CB 1.306 43.164 42.059 -0.336 0.000 1.129 285 L HN 0.464 nan 8.230 nan 0.000 0.448 286 P HA 0.041 nan 4.420 nan 0.000 0.267 286 P C -2.119 175.103 177.300 -0.129 0.000 1.200 286 P CA -0.981 62.039 63.100 -0.133 0.000 0.772 286 P CB -0.116 31.524 31.700 -0.100 0.000 0.855 287 P HA 0.107 nan 4.420 nan 0.000 0.253 287 P C 0.308 177.551 177.300 -0.095 0.000 1.260 287 P CA 0.210 63.252 63.100 -0.097 0.000 0.800 287 P CB 0.069 31.715 31.700 -0.089 0.000 1.162 288 A N 0.816 123.568 122.820 -0.113 0.000 2.346 288 A HA 0.537 4.857 4.320 -0.000 0.000 0.252 288 A C 0.517 178.038 177.584 -0.105 0.000 1.089 288 A CA 0.148 52.123 52.037 -0.103 0.000 0.797 288 A CB 0.094 19.026 19.000 -0.112 0.000 1.047 288 A HN 0.325 nan 8.150 nan 0.000 0.494 289 S N -0.242 115.410 115.700 -0.080 0.000 2.570 289 S HA 0.710 5.180 4.470 -0.000 0.000 0.270 289 S C -3.305 171.265 174.600 -0.049 0.000 1.149 289 S CA -1.391 56.766 58.200 -0.072 0.000 0.837 289 S CB 1.062 64.233 63.200 -0.048 0.000 1.124 289 S HN 0.423 nan 8.310 nan 0.000 0.465 290 P HA 0.132 nan 4.420 nan 0.000 0.263 290 P C -0.623 176.677 177.300 0.001 0.000 1.175 290 P CA -0.245 62.847 63.100 -0.013 0.000 0.761 290 P CB 0.133 31.833 31.700 0.000 0.000 0.794 291 L N 4.289 125.519 121.223 0.012 0.000 2.410 291 L HA 0.129 4.469 4.340 -0.000 0.000 0.273 291 L C 0.481 177.359 176.870 0.012 0.000 1.144 291 L CA 0.015 54.866 54.840 0.018 0.000 0.863 291 L CB -0.381 41.693 42.059 0.026 0.000 1.140 291 L HN 0.371 nan 8.230 nan 0.000 0.463 292 D N 3.139 123.545 120.400 0.010 0.000 2.377 292 D HA 0.031 4.671 4.640 -0.000 0.000 0.245 292 D C 0.654 176.957 176.300 0.005 0.000 1.196 292 D CA -0.203 53.801 54.000 0.006 0.000 0.962 292 D CB 0.515 41.318 40.800 0.004 0.000 1.127 292 D HN 0.492 nan 8.370 nan 0.000 0.471 293 E N -0.025 120.177 120.200 0.003 0.000 2.051 293 E HA -0.080 4.269 4.350 -0.000 0.000 0.192 293 E C -0.607 175.992 176.600 -0.002 0.000 0.991 293 E CA 1.264 57.665 56.400 0.001 0.000 0.799 293 E CB -1.732 27.969 29.700 0.002 0.000 0.748 293 E HN 0.501 nan 8.360 nan 0.000 0.449 294 P HA -0.116 nan 4.420 nan 0.000 0.215 294 P C 1.320 178.615 177.300 -0.007 0.000 1.153 294 P CA 1.469 64.566 63.100 -0.005 0.000 0.853 294 P CB -0.078 31.619 31.700 -0.004 0.000 0.788 295 R N -0.340 120.157 120.500 -0.004 0.000 2.115 295 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 295 R C 2.222 178.515 176.300 -0.011 0.000 1.100 295 R CA 1.056 57.152 56.100 -0.006 0.000 0.980 295 R CB -0.369 29.934 30.300 0.004 0.000 0.875 295 R HN 0.216 nan 8.270 nan 0.000 0.445 296 K N 0.512 120.907 120.400 -0.008 0.000 2.103 296 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 296 K C 2.142 178.730 176.600 -0.020 0.000 1.048 296 K CA 1.465 57.744 56.287 -0.013 0.000 0.930 296 K CB -0.142 32.354 32.500 -0.006 0.000 0.716 296 K HN 0.151 nan 8.250 nan 0.000 0.444 297 A N 1.417 124.227 122.820 -0.016 0.000 1.898 297 A HA -0.220 4.099 4.320 -0.000 0.000 0.216 297 A C 2.024 179.593 177.584 -0.024 0.000 1.181 297 A CA 1.328 53.354 52.037 -0.017 0.000 0.620 297 A CB -0.411 18.582 19.000 -0.012 0.000 0.819 297 A HN 0.308 nan 8.150 nan 0.000 0.442 298 Q N -1.094 118.690 119.800 -0.026 0.000 2.167 298 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 298 Q C 2.042 178.013 176.000 -0.049 0.000 0.970 298 Q CA 1.266 57.049 55.803 -0.034 0.000 0.855 298 Q CB -0.308 28.410 28.738 -0.032 0.000 0.911 298 Q HN 0.591 nan 8.270 nan 0.000 0.438 299 L N 1.397 122.588 121.223 -0.053 0.000 1.994 299 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 299 L C 2.211 179.035 176.870 -0.078 0.000 1.071 299 L CA 1.947 56.739 54.840 -0.080 0.000 0.745 299 L CB -0.535 41.475 42.059 -0.081 0.000 0.892 299 L HN 0.014 nan 8.230 nan 0.000 0.431 300 K N -1.151 119.215 120.400 -0.056 0.000 2.034 300 K HA -0.280 4.040 4.320 -0.000 0.000 0.214 300 K C 2.140 178.717 176.600 -0.038 0.000 1.051 300 K CA 2.450 58.711 56.287 -0.043 0.000 0.931 300 K CB -0.533 31.950 32.500 -0.027 0.000 0.715 300 K HN 0.616 nan 8.250 nan 0.000 0.446 301 T N 0.073 114.605 114.554 -0.036 0.000 2.867 301 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 301 T C 1.853 176.531 174.700 -0.038 0.000 1.057 301 T CA 1.155 63.237 62.100 -0.031 0.000 1.136 301 T CB -0.187 68.665 68.868 -0.027 0.000 0.874 301 T HN 0.253 nan 8.240 nan 0.000 0.466 302 L N 0.679 121.870 121.223 -0.052 0.000 2.046 302 L HA 0.205 4.545 4.340 -0.000 0.000 0.208 302 L C 2.359 179.198 176.870 -0.051 0.000 1.077 302 L CA 1.599 56.403 54.840 -0.061 0.000 0.747 302 L CB -0.826 41.180 42.059 -0.087 0.000 0.896 302 L HN 0.352 nan 8.230 nan 0.000 0.432 303 L N -1.020 120.170 121.223 -0.055 0.000 2.046 303 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 303 L C 2.673 179.540 176.870 -0.004 0.000 1.077 303 L CA 1.395 56.218 54.840 -0.029 0.000 0.747 303 L CB -0.611 41.419 42.059 -0.049 0.000 0.896 303 L HN 0.378 nan 8.230 nan 0.000 0.432 304 Q N -0.414 119.379 119.800 -0.011 0.000 2.030 304 Q HA -0.316 4.023 4.340 -0.000 0.000 0.204 304 Q C 2.268 178.265 176.000 -0.005 0.000 0.986 304 Q CA 1.904 57.705 55.803 -0.004 0.000 0.843 304 Q CB -0.245 28.489 28.738 -0.008 0.000 0.904 304 Q HN 0.482 nan 8.270 nan 0.000 0.420 305 Q N 0.537 120.328 119.800 -0.015 0.000 2.152 305 Q HA -0.178 4.162 4.340 -0.000 0.000 0.206 305 Q C 1.697 177.689 176.000 -0.013 0.000 0.985 305 Q CA 1.077 56.870 55.803 -0.018 0.000 0.863 305 Q CB 0.018 28.739 28.738 -0.028 0.000 0.904 305 Q HN 0.408 nan 8.270 nan 0.000 0.422 306 L N -0.042 121.177 121.223 -0.007 0.000 2.591 306 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 306 L C 0.300 177.184 176.870 0.024 0.000 1.133 306 L CA 0.245 55.088 54.840 0.005 0.000 0.880 306 L CB 0.119 42.185 42.059 0.011 0.000 1.033 306 L HN 0.150 nan 8.230 nan 0.000 0.450 307 K N -0.831 119.583 120.400 0.023 0.000 3.167 307 K HA -0.190 4.130 4.320 -0.000 0.000 0.272 307 K C 0.483 177.113 176.600 0.052 0.000 1.137 307 K CA -0.009 56.297 56.287 0.032 0.000 0.800 307 K CB -1.146 31.371 32.500 0.029 0.000 1.253 307 K HN 0.090 nan 8.250 nan 0.000 0.497 308 L N -0.830 120.429 121.223 0.059 0.000 2.515 308 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 308 L C 1.191 178.111 176.870 0.083 0.000 1.079 308 L CA 1.003 55.898 54.840 0.091 0.000 0.857 308 L CB 0.174 42.313 42.059 0.133 0.000 1.050 308 L HN 0.613 nan 8.230 nan 0.000 0.476 309 C N 0.000 119.332 119.300 0.054 0.000 2.653 309 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 309 C CA 0.000 59.044 59.018 0.043 0.000 1.963 309 C CB 0.000 27.761 27.740 0.034 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568