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 2v8z_1_D DATA FIRST_RESID 12 DATA SEQUENCE ALFTGIIPPV STIFTADGQL DKPGTAALID DLIKAGVDGL FFLGSGGEFS DATA SEQUENCE QLGAEERKAI ARFAIDHVDR RVPVLIGTGG TNARETIELS QHAQQAGADG DATA SEQUENCE IVVINPYYWK VSEANLIRYF EQVADSVTLP VMLYNFPALT GQDLTPALVK DATA SEQUENCE TLADSRSNII GIKDTIDSVA HLRSMIHTVK GAHPHFTVLC GYDDHLFNTL DATA SEQUENCE LLGGDGAISA SGNFAPQVSV NLLKAWRDGD VAKAAGYHQT LLQIPQMYQL 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 0.000 177.513 177.584 -0.118 0.000 1.274 12 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 12 A CB 0.000 19.031 19.000 0.052 0.000 0.831 13 L N 1.981 123.117 121.223 -0.144 0.000 2.343 13 L HA 0.790 5.130 4.340 0.000 0.000 0.275 13 L C 0.327 177.092 176.870 -0.175 0.000 1.056 13 L CA -0.077 54.572 54.840 -0.318 0.000 0.804 13 L CB -0.278 41.548 42.059 -0.387 0.000 1.203 13 L HN 0.810 nan 8.230 nan 0.000 0.440 14 F N -0.424 119.463 119.950 -0.104 0.000 2.983 14 F HA -0.220 4.307 4.527 0.000 0.000 0.288 14 F C 0.804 176.534 175.800 -0.115 0.000 0.980 14 F CA 0.703 58.633 58.000 -0.117 0.000 0.965 14 F CB -2.404 36.502 39.000 -0.157 0.000 0.967 14 F HN 0.593 nan 8.300 nan 0.000 0.800 15 T N -1.516 113.043 114.554 0.008 0.000 2.902 15 T HA 0.796 5.146 4.350 0.000 0.000 0.280 15 T C 0.987 175.690 174.700 0.004 0.000 0.992 15 T CA 0.113 62.213 62.100 -0.000 0.000 1.015 15 T CB 2.031 70.895 68.868 -0.008 0.000 1.044 15 T HN 1.789 nan 8.240 nan 0.000 0.520 16 G N 1.009 109.811 108.800 0.003 0.000 2.488 16 G HA2 -0.092 3.868 3.960 0.000 0.000 0.237 16 G HA3 -0.092 3.868 3.960 0.000 0.000 0.237 16 G C -0.765 174.130 174.900 -0.008 0.000 1.209 16 G CA -0.250 44.854 45.100 0.006 0.000 0.929 16 G HN 0.939 nan 8.290 nan 0.000 0.578 17 I N 1.591 122.155 120.570 -0.009 0.000 2.307 17 I HA 0.508 4.679 4.170 0.000 0.000 0.289 17 I C 0.345 176.448 176.117 -0.025 0.000 1.021 17 I CA -0.563 60.724 61.300 -0.022 0.000 1.224 17 I CB 0.513 38.497 38.000 -0.027 0.000 1.376 17 I HN 0.441 nan 8.210 nan 0.000 0.470 18 I N 8.233 128.782 120.570 -0.036 0.000 2.595 18 I HA 0.252 4.422 4.170 0.000 0.000 0.275 18 I C -2.385 173.707 176.117 -0.041 0.000 1.092 18 I CA -1.690 59.587 61.300 -0.039 0.000 1.145 18 I CB 1.635 39.607 38.000 -0.046 0.000 1.276 18 I HN 0.174 nan 8.210 nan 0.000 0.497 19 P HA 0.032 nan 4.420 nan 0.000 0.265 19 P C -2.404 174.862 177.300 -0.056 0.000 1.187 19 P CA -0.876 62.191 63.100 -0.056 0.000 0.766 19 P CB -0.125 31.530 31.700 -0.074 0.000 0.820 20 P HA 0.032 nan 4.420 nan 0.000 0.260 20 P C -0.430 176.778 177.300 -0.152 0.000 1.651 20 P CA 0.008 63.052 63.100 -0.093 0.000 1.139 20 P CB -0.077 31.621 31.700 -0.004 0.000 1.756 21 V N 3.039 122.802 119.914 -0.252 0.000 2.617 21 V HA -0.049 4.071 4.120 0.000 0.000 0.304 21 V C 1.142 177.214 176.094 -0.036 0.000 1.040 21 V CA 0.492 62.708 62.300 -0.141 0.000 1.149 21 V CB -0.352 31.343 31.823 -0.213 0.000 0.914 21 V HN 0.445 nan 8.190 nan 0.000 0.487 22 S N 3.657 119.371 115.700 0.023 0.000 2.560 22 S HA 0.146 4.616 4.470 0.000 0.000 0.284 22 S C 0.484 175.089 174.600 0.010 0.000 1.327 22 S CA -0.369 57.851 58.200 0.034 0.000 1.055 22 S CB 0.384 63.621 63.200 0.061 0.000 0.868 22 S HN 0.866 nan 8.310 nan 0.000 0.506 23 T N 4.473 118.995 114.554 -0.053 0.000 2.749 23 T HA 0.306 4.656 4.350 0.000 0.000 0.295 23 T C 0.173 174.569 174.700 -0.507 0.000 0.936 23 T CA -0.504 61.424 62.100 -0.287 0.000 1.060 23 T CB 0.082 68.713 68.868 -0.396 0.000 0.904 23 T HN 0.302 nan 8.240 nan 0.000 0.500 24 I N 4.178 124.491 120.570 -0.429 0.000 2.342 24 I HA 0.377 4.547 4.170 0.000 0.000 0.291 24 I C -0.308 175.515 176.117 -0.490 0.000 1.010 24 I CA -0.715 60.401 61.300 -0.307 0.000 1.308 24 I CB 0.067 37.997 38.000 -0.117 0.000 1.400 24 I HN 0.516 nan 8.210 nan 0.000 0.488 25 F N 3.250 123.229 119.950 0.049 0.000 2.508 25 F HA 0.430 4.957 4.527 0.000 0.000 0.325 25 F C 1.107 176.913 175.800 0.010 0.000 1.090 25 F CA -0.741 57.283 58.000 0.039 0.000 0.945 25 F CB 1.587 40.671 39.000 0.139 0.000 1.156 25 F HN 0.489 nan 8.300 nan 0.000 0.463 26 T N -1.115 113.510 114.554 0.118 0.000 2.698 26 T HA 0.414 4.764 4.350 0.000 0.000 0.295 26 T C 1.218 175.821 174.700 -0.161 0.000 1.007 26 T CA -0.137 61.962 62.100 -0.001 0.000 0.980 26 T CB 0.957 69.801 68.868 -0.040 0.000 1.036 26 T HN 0.701 nan 8.240 nan 0.000 0.526 27 A N -0.381 122.318 122.820 -0.201 0.000 2.121 27 A HA 0.175 4.495 4.320 0.000 0.000 0.218 27 A C 2.131 179.422 177.584 -0.488 0.000 1.154 27 A CA 1.514 53.312 52.037 -0.398 0.000 0.679 27 A CB -1.722 17.200 19.000 -0.130 0.000 0.795 27 A HN 1.060 nan 8.150 nan 0.000 0.458 28 D N -1.475 118.751 120.400 -0.291 0.000 2.363 28 D HA 0.331 4.971 4.640 0.000 0.000 0.226 28 D C 1.493 177.661 176.300 -0.220 0.000 1.020 28 D CA 0.938 54.814 54.000 -0.206 0.000 0.892 28 D CB -0.905 39.829 40.800 -0.111 0.000 0.900 28 D HN 1.483 nan 8.370 nan 0.000 0.531 29 G N -0.539 108.046 108.800 -0.358 0.000 2.160 29 G HA2 -0.211 3.749 3.960 0.000 0.000 0.251 29 G HA3 -0.211 3.749 3.960 0.000 0.000 0.251 29 G C 0.205 175.073 174.900 -0.053 0.000 1.008 29 G CA 0.606 45.581 45.100 -0.208 0.000 0.724 29 G HN 0.733 nan 8.290 nan 0.000 0.514 30 Q N -1.176 118.655 119.800 0.052 0.000 2.257 30 Q HA 0.708 5.048 4.340 0.000 0.000 0.262 30 Q C 0.398 176.543 176.000 0.242 0.000 0.997 30 Q CA -1.055 54.828 55.803 0.133 0.000 0.873 30 Q CB 1.468 30.218 28.738 0.019 0.000 1.312 30 Q HN 0.460 nan 8.270 nan 0.000 0.450 31 L N 2.795 124.117 121.223 0.166 0.000 2.628 31 L HA -0.020 4.320 4.340 0.000 0.000 0.274 31 L C -0.623 176.150 176.870 -0.161 0.000 1.209 31 L CA 0.851 55.654 54.840 -0.061 0.000 0.930 31 L CB 0.172 42.139 42.059 -0.153 0.000 1.183 31 L HN 0.506 nan 8.230 nan 0.000 0.492 32 D N 4.669 124.949 120.400 -0.201 0.000 2.411 32 D HA 0.093 4.733 4.640 0.000 0.000 0.225 32 D C 0.745 176.860 176.300 -0.309 0.000 1.156 32 D CA -0.045 53.839 54.000 -0.193 0.000 0.874 32 D CB 0.781 41.514 40.800 -0.111 0.000 1.034 32 D HN 0.624 nan 8.370 nan 0.000 0.502 33 K N 3.292 123.431 120.400 -0.435 0.000 2.025 33 K HA -0.047 4.273 4.320 0.000 0.000 0.207 33 K C -0.943 175.503 176.600 -0.257 0.000 1.049 33 K CA 0.990 56.841 56.287 -0.726 0.000 0.933 33 K CB -0.478 31.472 32.500 -0.916 0.000 0.714 33 K HN 0.342 nan 8.250 nan 0.000 0.438 34 P HA -0.147 nan 4.420 nan 0.000 0.215 34 P C 1.357 178.633 177.300 -0.040 0.000 1.153 34 P CA 1.622 64.689 63.100 -0.054 0.000 0.853 34 P CB -0.210 31.467 31.700 -0.039 0.000 0.788 35 G N -0.912 107.855 108.800 -0.054 0.000 2.433 35 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 35 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 35 G C 1.485 176.377 174.900 -0.013 0.000 1.186 35 G CA 1.561 46.645 45.100 -0.028 0.000 0.779 35 G HN 0.177 nan 8.290 nan 0.000 0.543 36 T N 1.635 116.169 114.554 -0.033 0.000 2.788 36 T HA 0.045 4.395 4.350 0.000 0.000 0.268 36 T C 2.781 177.539 174.700 0.096 0.000 1.044 36 T CA 1.460 63.585 62.100 0.041 0.000 1.139 36 T CB -0.317 68.578 68.868 0.045 0.000 0.867 36 T HN 0.376 nan 8.240 nan 0.000 0.454 37 A N 1.500 124.343 122.820 0.039 0.000 1.898 37 A HA 0.198 4.518 4.320 0.000 0.000 0.216 37 A C 2.668 180.226 177.584 -0.044 0.000 1.181 37 A CA 1.740 53.627 52.037 -0.250 0.000 0.620 37 A CB -1.138 17.553 19.000 -0.514 0.000 0.819 37 A HN 0.495 nan 8.150 nan 0.000 0.442 38 A N -0.420 122.408 122.820 0.013 0.000 1.883 38 A HA -0.077 4.243 4.320 0.000 0.000 0.217 38 A C 2.134 179.768 177.584 0.083 0.000 1.186 38 A CA 1.826 53.900 52.037 0.061 0.000 0.624 38 A CB -0.682 18.344 19.000 0.044 0.000 0.822 38 A HN 0.683 nan 8.150 nan 0.000 0.444 39 L N 0.067 121.338 121.223 0.081 0.000 2.012 39 L HA -0.143 4.197 4.340 0.000 0.000 0.210 39 L C 2.264 179.208 176.870 0.123 0.000 1.073 39 L CA 1.792 56.690 54.840 0.097 0.000 0.748 39 L CB -0.536 41.579 42.059 0.094 0.000 0.891 39 L HN 0.458 nan 8.230 nan 0.000 0.431 40 I N -0.373 120.297 120.570 0.167 0.000 2.163 40 I HA -0.322 3.848 4.170 0.000 0.000 0.243 40 I C 2.088 178.312 176.117 0.177 0.000 1.085 40 I CA 1.589 63.022 61.300 0.222 0.000 1.347 40 I CB -0.559 37.637 38.000 0.327 0.000 1.044 40 I HN 0.312 nan 8.210 nan 0.000 0.408 41 D N 0.793 121.307 120.400 0.189 0.000 2.117 41 D HA -0.181 4.459 4.640 0.000 0.000 0.197 41 D C 1.758 178.112 176.300 0.091 0.000 0.987 41 D CA 1.237 55.323 54.000 0.142 0.000 0.829 41 D CB -0.457 40.443 40.800 0.167 0.000 0.961 41 D HN 0.327 nan 8.370 nan 0.000 0.460 42 D N 0.192 120.643 120.400 0.086 0.000 2.123 42 D HA -0.123 4.517 4.640 0.000 0.000 0.196 42 D C 2.179 178.510 176.300 0.050 0.000 0.992 42 D CA 0.438 54.476 54.000 0.064 0.000 0.833 42 D CB -0.192 40.648 40.800 0.066 0.000 0.954 42 D HN 0.121 nan 8.370 nan 0.000 0.455 43 L N 0.641 121.897 121.223 0.056 0.000 2.027 43 L HA -0.073 4.267 4.340 0.000 0.000 0.206 43 L C 2.468 179.354 176.870 0.027 0.000 1.074 43 L CA 1.014 55.874 54.840 0.034 0.000 0.745 43 L CB -0.763 41.316 42.059 0.033 0.000 0.898 43 L HN 0.053 nan 8.230 nan 0.000 0.433 44 I N -0.579 120.015 120.570 0.041 0.000 2.179 44 I HA -0.333 3.837 4.170 0.000 0.000 0.242 44 I C 2.504 178.632 176.117 0.019 0.000 1.088 44 I CA 1.312 62.630 61.300 0.029 0.000 1.357 44 I CB -0.253 37.767 38.000 0.034 0.000 1.051 44 I HN 0.217 nan 8.210 nan 0.000 0.409 45 K N 1.707 122.121 120.400 0.024 0.000 2.147 45 K HA -0.135 4.185 4.320 0.000 0.000 0.205 45 K C 1.925 178.531 176.600 0.011 0.000 1.049 45 K CA 1.626 57.924 56.287 0.019 0.000 0.936 45 K CB -0.203 32.313 32.500 0.027 0.000 0.722 45 K HN 0.283 nan 8.250 nan 0.000 0.446 46 A N -0.152 122.674 122.820 0.010 0.000 2.168 46 A HA 0.200 4.520 4.320 0.000 0.000 0.215 46 A C 1.365 178.941 177.584 -0.013 0.000 1.152 46 A CA 0.831 52.867 52.037 -0.003 0.000 0.716 46 A CB -0.636 18.360 19.000 -0.007 0.000 0.794 46 A HN 0.635 nan 8.150 nan 0.000 0.465 47 G N -0.686 108.110 108.800 -0.007 0.000 2.164 47 G HA2 -0.037 3.923 3.960 0.000 0.000 0.212 47 G HA3 -0.037 3.923 3.960 0.000 0.000 0.212 47 G C 0.239 175.130 174.900 -0.014 0.000 1.031 47 G CA 0.252 45.346 45.100 -0.010 0.000 0.730 47 G HN 1.663 nan 8.290 nan 0.000 0.501 48 V N -2.681 117.226 119.914 -0.012 0.000 3.051 48 V HA 0.497 4.617 4.120 0.000 0.000 0.306 48 V C 1.050 177.140 176.094 -0.006 0.000 1.083 48 V CA 0.523 62.814 62.300 -0.014 0.000 1.104 48 V CB 1.219 33.031 31.823 -0.019 0.000 1.027 48 V HN 0.153 nan 8.190 nan 0.000 0.483 49 D N 1.835 122.233 120.400 -0.004 0.000 2.339 49 D HA 0.353 4.993 4.640 0.000 0.000 0.217 49 D C 0.691 177.005 176.300 0.024 0.000 1.050 49 D CA 1.346 55.349 54.000 0.004 0.000 0.856 49 D CB 1.012 41.813 40.800 0.002 0.000 0.922 49 D HN 1.029 nan 8.370 nan 0.000 0.518 50 G N 0.112 108.927 108.800 0.026 0.000 2.328 50 G HA2 0.428 4.388 3.960 0.000 0.000 0.295 50 G HA3 0.428 4.388 3.960 0.000 0.000 0.295 50 G C -2.082 172.816 174.900 -0.004 0.000 1.413 50 G CA -0.858 44.274 45.100 0.053 0.000 0.817 50 G HN 0.035 nan 8.290 nan 0.000 0.546 51 L N -0.017 121.188 121.223 -0.029 0.000 2.431 51 L HA 0.651 4.991 4.340 0.000 0.000 0.266 51 L C -1.418 175.271 176.870 -0.301 0.000 0.978 51 L CA -0.798 53.902 54.840 -0.233 0.000 0.822 51 L CB 2.546 44.410 42.059 -0.325 0.000 1.310 51 L HN 0.537 nan 8.230 nan 0.000 0.409 52 F N 3.967 123.573 119.950 -0.572 0.000 2.382 52 F HA 0.617 5.144 4.527 -0.000 0.000 0.361 52 F C -1.142 174.363 175.800 -0.492 0.000 1.109 52 F CA -1.368 56.378 58.000 -0.425 0.000 1.031 52 F CB 0.568 39.392 39.000 -0.294 0.000 1.234 52 F HN 0.093 nan 8.300 nan 0.000 0.445 53 F N 5.537 125.404 119.950 -0.138 0.000 2.399 53 F HA 0.526 5.053 4.527 -0.000 0.000 0.328 53 F C 0.666 176.229 175.800 -0.394 0.000 1.084 53 F CA -0.896 56.960 58.000 -0.239 0.000 1.053 53 F CB 0.974 39.949 39.000 -0.042 0.000 1.209 53 F HN 0.409 nan 8.300 nan 0.000 0.502 54 L N 0.895 122.058 121.223 -0.101 0.000 3.865 54 L HA -0.210 4.130 4.340 0.000 0.000 0.408 54 L C 0.788 177.544 176.870 -0.189 0.000 1.209 54 L CA 0.388 55.219 54.840 -0.013 0.000 0.940 54 L CB -2.064 40.074 42.059 0.131 0.000 1.971 54 L HN 0.931 nan 8.230 nan 0.000 0.899 55 G N -1.064 107.347 108.800 -0.648 0.000 2.553 55 G HA2 0.349 4.309 3.960 0.000 0.000 0.278 55 G HA3 0.349 4.309 3.960 0.000 0.000 0.278 55 G C 0.996 176.057 174.900 0.268 0.000 1.349 55 G CA 0.300 45.188 45.100 -0.354 0.000 1.037 55 G HN 0.147 nan 8.290 nan 0.000 0.508 56 S N -0.193 115.806 115.700 0.498 0.000 2.359 56 S HA -0.150 4.320 4.470 0.000 0.000 0.223 56 S C 2.507 177.204 174.600 0.162 0.000 1.039 56 S CA 1.696 60.162 58.200 0.443 0.000 1.042 56 S CB -0.694 62.802 63.200 0.494 0.000 0.915 56 S HN 0.836 nan 8.310 nan 0.000 0.439 57 G N 0.381 109.235 108.800 0.090 0.000 2.559 57 G HA2 0.051 4.011 3.960 0.000 0.000 0.216 57 G HA3 0.051 4.011 3.960 0.000 0.000 0.216 57 G C 1.103 176.013 174.900 0.017 0.000 1.126 57 G CA 0.754 45.850 45.100 -0.007 0.000 0.778 57 G HN 0.571 nan 8.290 nan 0.000 0.543 58 G N -0.591 108.229 108.800 0.033 0.000 2.985 58 G HA2 0.298 4.258 3.960 0.000 0.000 0.209 58 G HA3 0.298 4.258 3.960 0.000 0.000 0.209 58 G C 0.496 175.491 174.900 0.158 0.000 1.165 58 G CA 0.372 45.506 45.100 0.057 0.000 0.776 58 G HN 0.465 nan 8.290 nan 0.000 0.541 59 E N -1.527 118.754 120.200 0.134 0.000 2.957 59 E HA -0.322 4.028 4.350 0.000 0.000 0.287 59 E C 1.185 177.819 176.600 0.056 0.000 0.976 59 E CA 0.414 56.856 56.400 0.071 0.000 0.907 59 E CB -2.039 27.754 29.700 0.154 0.000 1.456 59 E HN 0.710 nan 8.360 nan 0.000 0.421 60 F N 0.249 120.234 119.950 0.059 0.000 2.147 60 F HA -0.254 4.274 4.527 0.000 0.000 0.301 60 F C 2.151 177.989 175.800 0.063 0.000 1.084 60 F CA 1.584 59.630 58.000 0.077 0.000 1.268 60 F CB -0.770 38.288 39.000 0.097 0.000 1.009 60 F HN 0.068 nan 8.300 nan 0.000 0.486 61 S N -0.991 114.128 115.700 -0.968 0.000 2.522 61 S HA -0.033 4.437 4.470 0.000 0.000 0.227 61 S C 1.332 175.743 174.600 -0.316 0.000 0.986 61 S CA 0.492 58.250 58.200 -0.737 0.000 0.929 61 S CB -0.334 62.277 63.200 -0.981 0.000 0.769 61 S HN 0.540 nan 8.310 nan 0.000 0.529 62 Q N 0.544 120.201 119.800 -0.239 0.000 2.247 62 Q HA 0.514 4.854 4.340 0.000 0.000 0.204 62 Q C -0.425 175.509 176.000 -0.111 0.000 0.872 62 Q CA 0.131 55.835 55.803 -0.165 0.000 0.951 62 Q CB 0.303 28.933 28.738 -0.179 0.000 1.099 62 Q HN 0.528 nan 8.270 nan 0.000 0.501 63 L N -0.890 120.303 121.223 -0.050 0.000 2.341 63 L HA 0.722 5.062 4.340 0.000 0.000 0.267 63 L C 0.511 177.397 176.870 0.028 0.000 1.009 63 L CA -1.311 53.533 54.840 0.006 0.000 0.819 63 L CB 1.871 43.986 42.059 0.093 0.000 1.323 63 L HN 0.042 nan 8.230 nan 0.000 0.425 64 G N -0.261 108.552 108.800 0.023 0.000 2.502 64 G HA2 0.465 4.426 3.960 0.000 0.000 0.305 64 G HA3 0.465 4.426 3.960 0.000 0.000 0.305 64 G C 0.804 175.729 174.900 0.041 0.000 1.190 64 G CA 0.139 45.254 45.100 0.025 0.000 0.933 64 G HN 0.819 nan 8.290 nan 0.000 0.503 65 A N -0.105 122.735 122.820 0.034 0.000 1.892 65 A HA -0.103 4.217 4.320 0.000 0.000 0.218 65 A C 2.139 179.718 177.584 -0.008 0.000 1.188 65 A CA 2.071 54.123 52.037 0.025 0.000 0.631 65 A CB -0.391 18.619 19.000 0.016 0.000 0.822 65 A HN 0.572 nan 8.150 nan 0.000 0.447 66 E N -0.249 119.943 120.200 -0.013 0.000 2.107 66 E HA -0.144 4.206 4.350 0.000 0.000 0.191 66 E C 1.940 178.532 176.600 -0.014 0.000 0.982 66 E CA 1.169 57.550 56.400 -0.032 0.000 0.809 66 E CB -0.416 29.272 29.700 -0.021 0.000 0.756 66 E HN 0.788 nan 8.360 nan 0.000 0.459 67 E N 0.726 120.935 120.200 0.015 0.000 2.058 67 E HA -0.172 4.178 4.350 0.000 0.000 0.194 67 E C 2.221 178.860 176.600 0.066 0.000 0.997 67 E CA 0.971 57.400 56.400 0.048 0.000 0.801 67 E CB -0.085 29.655 29.700 0.066 0.000 0.746 67 E HN 0.134 nan 8.360 nan 0.000 0.450 68 R N 0.821 121.361 120.500 0.066 0.000 2.081 68 R HA -0.123 4.217 4.340 0.000 0.000 0.235 68 R C 2.281 178.610 176.300 0.048 0.000 1.131 68 R CA 1.329 57.482 56.100 0.089 0.000 0.960 68 R CB -0.124 30.246 30.300 0.116 0.000 0.856 68 R HN 0.034 nan 8.270 nan 0.000 0.436 69 K N 0.305 120.669 120.400 -0.061 0.000 2.057 69 K HA -0.098 4.222 4.320 0.000 0.000 0.207 69 K C 2.157 178.748 176.600 -0.016 0.000 1.049 69 K CA 1.474 57.619 56.287 -0.237 0.000 0.931 69 K CB -0.150 32.008 32.500 -0.570 0.000 0.714 69 K HN 0.155 nan 8.250 nan 0.000 0.440 70 A N 1.089 123.913 122.820 0.008 0.000 1.898 70 A HA -0.125 4.195 4.320 0.000 0.000 0.216 70 A C 2.123 179.766 177.584 0.099 0.000 1.181 70 A CA 1.254 53.327 52.037 0.061 0.000 0.620 70 A CB -0.521 18.500 19.000 0.036 0.000 0.819 70 A HN 0.166 nan 8.150 nan 0.000 0.442 71 I N -0.214 120.407 120.570 0.086 0.000 2.202 71 I HA -0.252 3.918 4.170 0.000 0.000 0.242 71 I C 2.972 179.129 176.117 0.067 0.000 1.091 71 I CA 1.076 62.427 61.300 0.085 0.000 1.368 71 I CB -0.309 37.739 38.000 0.080 0.000 1.058 71 I HN 0.335 nan 8.210 nan 0.000 0.410 72 A N 0.986 123.858 122.820 0.087 0.000 1.865 72 A HA -0.284 4.036 4.320 0.000 0.000 0.217 72 A C 2.350 179.958 177.584 0.041 0.000 1.191 72 A CA 2.265 54.344 52.037 0.071 0.000 0.623 72 A CB -0.693 18.419 19.000 0.186 0.000 0.826 72 A HN 0.389 nan 8.150 nan 0.000 0.444 73 R N -1.061 119.527 120.500 0.147 0.000 2.080 73 R HA -0.183 4.157 4.340 0.000 0.000 0.236 73 R C 1.871 178.195 176.300 0.039 0.000 1.137 73 R CA 2.243 58.406 56.100 0.105 0.000 0.943 73 R CB -0.947 29.461 30.300 0.181 0.000 0.846 73 R HN 0.451 nan 8.270 nan 0.000 0.431 74 F N 0.882 120.803 119.950 -0.049 0.000 2.126 74 F HA -0.097 4.430 4.527 0.000 0.000 0.299 74 F C 2.050 177.765 175.800 -0.141 0.000 1.096 74 F CA 1.753 59.706 58.000 -0.078 0.000 1.255 74 F CB -0.755 38.192 39.000 -0.089 0.000 0.997 74 F HN 0.193 nan 8.300 nan 0.000 0.479 75 A N 0.690 123.278 122.820 -0.386 0.000 1.873 75 A HA -0.118 4.202 4.320 0.000 0.000 0.215 75 A C 2.272 179.526 177.584 -0.550 0.000 1.186 75 A CA 1.912 53.492 52.037 -0.762 0.000 0.616 75 A CB -1.229 16.882 19.000 -1.482 0.000 0.823 75 A HN 0.473 nan 8.150 nan 0.000 0.442 76 I N 0.178 120.551 120.570 -0.328 0.000 2.163 76 I HA -0.282 3.888 4.170 0.000 0.000 0.243 76 I C 1.972 177.999 176.117 -0.149 0.000 1.085 76 I CA 1.685 62.897 61.300 -0.146 0.000 1.347 76 I CB -0.515 37.443 38.000 -0.070 0.000 1.044 76 I HN 0.245 nan 8.210 nan 0.000 0.408 77 D N -0.381 119.910 120.400 -0.181 0.000 2.104 77 D HA -0.250 4.390 4.640 0.000 0.000 0.194 77 D C 2.080 178.253 176.300 -0.212 0.000 0.994 77 D CA 1.628 55.529 54.000 -0.164 0.000 0.830 77 D CB -0.464 40.255 40.800 -0.135 0.000 0.959 77 D HN 0.427 nan 8.370 nan 0.000 0.452 78 H N 0.251 119.046 119.070 -0.458 0.000 2.353 78 H HA -0.033 4.523 4.556 0.000 0.000 0.300 78 H C 1.979 177.180 175.328 -0.212 0.000 1.090 78 H CA 1.177 56.976 56.048 -0.415 0.000 1.327 78 H CB -0.152 29.201 29.762 -0.682 0.000 1.383 78 H HN -0.095 nan 8.280 nan 0.000 0.508 79 V N 0.405 120.215 119.914 -0.172 0.000 2.392 79 V HA -0.222 3.898 4.120 0.000 0.000 0.249 79 V C 1.046 177.066 176.094 -0.123 0.000 1.059 79 V CA 1.714 63.960 62.300 -0.089 0.000 1.051 79 V CB -0.655 31.204 31.823 0.061 0.000 0.658 79 V HN 0.738 nan 8.190 nan 0.000 0.455 80 D N -0.284 120.042 120.400 -0.122 0.000 2.708 80 D HA -0.273 4.367 4.640 0.000 0.000 0.236 80 D C 0.863 177.126 176.300 -0.063 0.000 1.146 80 D CA 1.011 54.950 54.000 -0.102 0.000 0.662 80 D CB -0.870 39.848 40.800 -0.137 0.000 1.059 80 D HN 0.626 nan 8.370 nan 0.000 0.428 81 R N -2.486 117.993 120.500 -0.035 0.000 3.989 81 R HA -0.290 4.050 4.340 0.000 0.000 0.377 81 R C 1.509 177.799 176.300 -0.016 0.000 1.158 81 R CA 1.498 57.588 56.100 -0.016 0.000 1.035 81 R CB -1.598 28.689 30.300 -0.021 0.000 1.557 81 R HN 0.459 nan 8.270 nan 0.000 0.551 82 R N 0.757 121.243 120.500 -0.022 0.000 2.092 82 R HA -0.034 4.306 4.340 0.000 0.000 0.231 82 R C 1.368 177.666 176.300 -0.003 0.000 1.119 82 R CA 1.830 57.918 56.100 -0.020 0.000 0.970 82 R CB 0.077 30.359 30.300 -0.030 0.000 0.864 82 R HN 0.264 nan 8.270 nan 0.000 0.440 83 V N -3.049 116.876 119.914 0.019 0.000 3.102 83 V HA 0.512 4.632 4.120 0.000 0.000 0.312 83 V C -2.787 173.344 176.094 0.062 0.000 1.135 83 V CA -3.392 58.926 62.300 0.031 0.000 1.022 83 V CB 2.018 33.863 31.823 0.036 0.000 1.056 83 V HN -0.184 nan 8.190 nan 0.000 0.436 84 P HA 0.237 nan 4.420 nan 0.000 0.264 84 P C -0.756 176.670 177.300 0.210 0.000 1.183 84 P CA 0.253 63.448 63.100 0.159 0.000 0.763 84 P CB 0.570 32.382 31.700 0.186 0.000 0.807 85 V N 5.284 125.338 119.914 0.233 0.000 2.448 85 V HA 0.339 4.459 4.120 0.000 0.000 0.295 85 V C 0.175 176.376 176.094 0.178 0.000 1.025 85 V CA -0.515 61.928 62.300 0.239 0.000 0.859 85 V CB 1.346 33.335 31.823 0.277 0.000 0.988 85 V HN 0.357 nan 8.190 nan 0.000 0.431 86 L N 5.608 126.900 121.223 0.116 0.000 2.317 86 L HA 0.606 4.946 4.340 0.000 0.000 0.281 86 L C -0.780 176.265 176.870 0.292 0.000 1.024 86 L CA -0.603 54.254 54.840 0.028 0.000 0.810 86 L CB 1.802 43.721 42.059 -0.234 0.000 1.240 86 L HN 0.387 nan 8.230 nan 0.000 0.427 87 I N 2.201 122.910 120.570 0.232 0.000 2.378 87 I HA 0.297 4.467 4.170 0.000 0.000 0.291 87 I C 0.702 177.003 176.117 0.307 0.000 0.992 87 I CA -0.340 61.134 61.300 0.290 0.000 1.154 87 I CB 1.532 39.660 38.000 0.213 0.000 1.315 87 I HN 0.593 nan 8.210 nan 0.000 0.448 88 G N 3.459 112.494 108.800 0.392 0.000 2.372 88 G HA2 0.346 4.306 3.960 0.000 0.000 0.286 88 G HA3 0.346 4.306 3.960 0.000 0.000 0.286 88 G C 0.736 175.704 174.900 0.112 0.000 1.153 88 G CA -0.098 45.188 45.100 0.311 0.000 0.985 88 G HN 0.792 nan 8.290 nan 0.000 0.429 89 T N 0.062 114.675 114.554 0.099 0.000 3.010 89 T HA 0.327 4.677 4.350 0.000 0.000 0.257 89 T C 1.280 176.048 174.700 0.114 0.000 1.020 89 T CA 0.323 62.487 62.100 0.108 0.000 0.938 89 T CB 0.568 69.503 68.868 0.112 0.000 1.049 89 T HN 0.578 nan 8.240 nan 0.000 0.522 90 G N -0.090 108.755 108.800 0.076 0.000 2.653 90 G HA2 0.592 4.552 3.960 0.000 0.000 0.265 90 G HA3 0.592 4.552 3.960 0.000 0.000 0.265 90 G C 0.181 175.245 174.900 0.273 0.000 1.237 90 G CA -0.061 45.135 45.100 0.161 0.000 0.946 90 G HN 0.855 nan 8.290 nan 0.000 0.522 91 G N -2.187 106.797 108.800 0.308 0.000 2.336 91 G HA2 0.459 4.419 3.960 0.000 0.000 0.286 91 G HA3 0.459 4.419 3.960 0.000 0.000 0.286 91 G C 0.589 175.388 174.900 -0.168 0.000 1.269 91 G CA 1.015 46.276 45.100 0.268 0.000 0.873 91 G HN 1.217 nan 8.290 nan 0.000 0.494 92 T N -2.151 112.222 114.554 -0.302 0.000 3.040 92 T HA 0.156 4.506 4.350 0.000 0.000 0.252 92 T C 0.892 175.494 174.700 -0.164 0.000 1.064 92 T CA 0.925 62.820 62.100 -0.341 0.000 1.110 92 T CB 0.018 68.680 68.868 -0.345 0.000 0.921 92 T HN 0.496 nan 8.240 nan 0.000 0.480 93 N N 1.757 120.415 118.700 -0.070 0.000 2.439 93 N HA 0.451 5.191 4.740 0.000 0.000 0.243 93 N C 1.123 176.652 175.510 0.032 0.000 1.088 93 N CA 0.143 53.183 53.050 -0.017 0.000 0.940 93 N CB 1.087 39.576 38.487 0.004 0.000 1.180 93 N HN 0.324 nan 8.380 nan 0.000 0.505 94 A N 4.710 127.553 122.820 0.038 0.000 1.972 94 A HA -0.104 4.216 4.320 0.000 0.000 0.219 94 A C 2.124 179.792 177.584 0.140 0.000 1.169 94 A CA 1.038 53.181 52.037 0.178 0.000 0.635 94 A CB -0.124 18.995 19.000 0.198 0.000 0.810 94 A HN 0.747 nan 8.150 nan 0.000 0.446 95 R N -0.794 119.754 120.500 0.079 0.000 2.092 95 R HA -0.109 4.231 4.340 0.000 0.000 0.231 95 R C 2.203 178.540 176.300 0.062 0.000 1.119 95 R CA 1.448 57.585 56.100 0.060 0.000 0.970 95 R CB -0.218 30.106 30.300 0.039 0.000 0.864 95 R HN 0.737 nan 8.270 nan 0.000 0.440 96 E N -0.152 120.087 120.200 0.065 0.000 2.106 96 E HA -0.135 4.216 4.350 0.000 0.000 0.192 96 E C 1.412 178.067 176.600 0.091 0.000 0.984 96 E CA 1.500 57.942 56.400 0.069 0.000 0.806 96 E CB 0.202 29.941 29.700 0.065 0.000 0.750 96 E HN 0.217 nan 8.360 nan 0.000 0.458 97 T N 0.880 115.503 114.554 0.116 0.000 2.684 97 T HA -0.167 4.183 4.350 0.000 0.000 0.267 97 T C 1.842 176.593 174.700 0.086 0.000 1.036 97 T CA 1.398 63.575 62.100 0.127 0.000 1.148 97 T CB -0.220 68.763 68.868 0.191 0.000 0.863 97 T HN 0.154 nan 8.240 nan 0.000 0.436 98 I N 0.800 121.411 120.570 0.069 0.000 2.179 98 I HA -0.184 3.986 4.170 0.000 0.000 0.242 98 I C 2.742 178.896 176.117 0.062 0.000 1.088 98 I CA 1.433 62.761 61.300 0.048 0.000 1.357 98 I CB -0.356 37.666 38.000 0.036 0.000 1.051 98 I HN 0.325 nan 8.210 nan 0.000 0.409 99 E N 1.106 121.346 120.200 0.066 0.000 2.048 99 E HA -0.271 4.079 4.350 0.000 0.000 0.202 99 E C 2.308 178.970 176.600 0.103 0.000 1.021 99 E CA 1.741 58.185 56.400 0.073 0.000 0.825 99 E CB -0.145 29.588 29.700 0.056 0.000 0.756 99 E HN 0.433 nan 8.360 nan 0.000 0.454 100 L N 0.249 121.531 121.223 0.099 0.000 2.093 100 L HA -0.143 4.197 4.340 0.000 0.000 0.208 100 L C 2.666 179.627 176.870 0.152 0.000 1.085 100 L CA 0.906 55.822 54.840 0.126 0.000 0.755 100 L CB -0.201 41.926 42.059 0.114 0.000 0.904 100 L HN 0.102 nan 8.230 nan 0.000 0.435 101 S N -0.668 115.098 115.700 0.110 0.000 2.368 101 S HA -0.186 4.284 4.470 0.000 0.000 0.224 101 S C 1.935 176.583 174.600 0.080 0.000 1.029 101 S CA 1.076 59.328 58.200 0.087 0.000 0.988 101 S CB -0.157 63.075 63.200 0.054 0.000 0.838 101 S HN 0.446 nan 8.310 nan 0.000 0.462 102 Q N 0.050 119.898 119.800 0.081 0.000 2.119 102 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 102 Q C 2.113 178.160 176.000 0.079 0.000 0.972 102 Q CA 1.134 56.978 55.803 0.067 0.000 0.847 102 Q CB -0.278 28.497 28.738 0.063 0.000 0.903 102 Q HN 0.662 nan 8.270 nan 0.000 0.433 103 H N 0.283 119.375 119.070 0.037 0.000 2.387 103 H HA -0.038 4.518 4.556 0.000 0.000 0.299 103 H C 1.772 177.124 175.328 0.040 0.000 1.090 103 H CA 1.433 57.504 56.048 0.038 0.000 1.332 103 H CB 0.263 30.051 29.762 0.043 0.000 1.386 103 H HN 0.245 nan 8.280 nan 0.000 0.516 104 A N 0.854 123.698 122.820 0.041 0.000 1.898 104 A HA -0.198 4.122 4.320 0.000 0.000 0.216 104 A C 2.496 180.051 177.584 -0.048 0.000 1.181 104 A CA 1.605 53.643 52.037 0.002 0.000 0.620 104 A CB -0.708 18.350 19.000 0.096 0.000 0.819 104 A HN 0.613 nan 8.150 nan 0.000 0.442 105 Q N -0.557 119.231 119.800 -0.021 0.000 2.050 105 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 105 Q C 2.303 178.270 176.000 -0.054 0.000 0.980 105 Q CA 1.916 57.707 55.803 -0.019 0.000 0.840 105 Q CB -0.274 28.465 28.738 0.002 0.000 0.898 105 Q HN 0.765 nan 8.270 nan 0.000 0.424 106 Q N -0.498 119.250 119.800 -0.086 0.000 2.181 106 Q HA -0.174 4.166 4.340 0.000 0.000 0.205 106 Q C 1.552 177.460 176.000 -0.153 0.000 0.980 106 Q CA 1.537 57.277 55.803 -0.105 0.000 0.862 106 Q CB -0.144 28.534 28.738 -0.100 0.000 0.905 106 Q HN 0.495 nan 8.270 nan 0.000 0.429 107 A N -0.549 122.120 122.820 -0.252 0.000 2.169 107 A HA 0.286 4.606 4.320 0.000 0.000 0.212 107 A C 1.421 178.940 177.584 -0.109 0.000 1.153 107 A CA 1.000 52.897 52.037 -0.233 0.000 0.756 107 A CB 0.026 18.798 19.000 -0.380 0.000 0.813 107 A HN 0.629 nan 8.150 nan 0.000 0.471 108 G N -2.237 106.518 108.800 -0.075 0.000 2.148 108 G HA2 0.233 4.193 3.960 0.000 0.000 0.157 108 G HA3 0.233 4.193 3.960 0.000 0.000 0.157 108 G C 0.301 175.201 174.900 -0.001 0.000 1.012 108 G CA 0.051 45.131 45.100 -0.033 0.000 0.677 108 G HN 1.350 nan 8.290 nan 0.000 0.506 109 A N -0.008 122.818 122.820 0.010 0.000 2.386 109 A HA 0.584 4.904 4.320 0.000 0.000 0.248 109 A C 1.070 178.702 177.584 0.081 0.000 1.082 109 A CA 0.649 52.722 52.037 0.059 0.000 0.789 109 A CB 0.385 19.426 19.000 0.069 0.000 1.025 109 A HN 0.181 nan 8.150 nan 0.000 0.490 110 D N 0.268 120.750 120.400 0.137 0.000 2.346 110 D HA 0.254 4.894 4.640 0.000 0.000 0.206 110 D C 0.738 177.218 176.300 0.300 0.000 1.001 110 D CA 1.438 55.563 54.000 0.210 0.000 0.871 110 D CB 0.568 41.536 40.800 0.280 0.000 0.943 110 D HN 0.739 nan 8.370 nan 0.000 0.518 111 G N 0.838 109.716 108.800 0.131 0.000 2.547 111 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 111 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 111 G C -1.446 173.390 174.900 -0.106 0.000 1.471 111 G CA -0.844 44.240 45.100 -0.027 0.000 0.798 111 G HN 0.081 nan 8.290 nan 0.000 0.504 112 I N -1.887 118.611 120.570 -0.120 0.000 2.740 112 I HA 0.889 5.059 4.170 0.000 0.000 0.303 112 I C -0.997 175.028 176.117 -0.154 0.000 1.044 112 I CA -1.430 59.827 61.300 -0.070 0.000 1.064 112 I CB 2.406 40.411 38.000 0.008 0.000 1.249 112 I HN 0.274 nan 8.210 nan 0.000 0.433 113 V N 5.162 125.017 119.914 -0.099 0.000 2.444 113 V HA 0.454 4.574 4.120 0.000 0.000 0.294 113 V C -0.282 175.852 176.094 0.066 0.000 1.022 113 V CA -0.570 61.633 62.300 -0.163 0.000 0.850 113 V CB 1.700 33.192 31.823 -0.551 0.000 0.992 113 V HN 0.582 nan 8.190 nan 0.000 0.426 114 V N 6.334 126.331 119.914 0.137 0.000 2.376 114 V HA 0.466 4.586 4.120 0.000 0.000 0.287 114 V C -0.053 176.301 176.094 0.434 0.000 1.015 114 V CA -0.489 61.975 62.300 0.273 0.000 0.834 114 V CB 1.728 33.727 31.823 0.292 0.000 1.001 114 V HN 0.793 nan 8.190 nan 0.000 0.428 115 I N 5.451 126.227 120.570 0.344 0.000 2.696 115 I HA 0.247 4.417 4.170 0.000 0.000 0.284 115 I C 0.769 177.144 176.117 0.430 0.000 1.129 115 I CA -0.045 61.439 61.300 0.308 0.000 1.410 115 I CB 0.813 38.829 38.000 0.025 0.000 1.399 115 I HN 0.859 nan 8.210 nan 0.000 0.579 116 N N 6.944 125.925 118.700 0.467 0.000 2.441 116 N HA 0.149 4.889 4.740 0.000 0.000 0.251 116 N C -2.708 172.861 175.510 0.098 0.000 1.242 116 N CA -1.279 51.937 53.050 0.276 0.000 0.898 116 N CB -0.470 38.226 38.487 0.348 0.000 1.100 116 N HN 0.257 nan 8.380 nan 0.000 0.443 117 P HA -0.021 nan 4.420 nan 0.000 0.265 117 P C -0.461 176.774 177.300 -0.108 0.000 1.193 117 P CA 0.283 63.205 63.100 -0.296 0.000 0.765 117 P CB -0.126 31.314 31.700 -0.435 0.000 0.823 118 Y N 0.716 121.034 120.300 0.029 0.000 2.557 118 Y HA 0.367 4.917 4.550 -0.000 0.000 0.247 118 Y C 0.964 176.894 175.900 0.049 0.000 1.164 118 Y CA -0.486 57.632 58.100 0.029 0.000 1.218 118 Y CB -0.794 37.675 38.460 0.016 0.000 1.210 118 Y HN 0.231 nan 8.280 nan 0.000 0.529 119 Y N 0.084 120.302 120.300 -0.137 0.000 2.380 119 Y HA 0.280 4.830 4.550 -0.000 0.000 0.255 119 Y C 0.096 175.891 175.900 -0.176 0.000 1.051 119 Y CA -0.661 57.343 58.100 -0.160 0.000 1.097 119 Y CB -0.537 37.780 38.460 -0.238 0.000 1.034 119 Y HN -0.003 nan 8.280 nan 0.000 0.479 120 W N 3.900 125.082 121.300 -0.196 0.000 2.264 120 W HA 0.174 4.834 4.660 -0.000 0.000 0.331 120 W C -0.146 176.293 176.519 -0.133 0.000 1.364 120 W CA -0.444 56.779 57.345 -0.204 0.000 1.253 120 W CB 0.352 29.743 29.460 -0.116 0.000 1.215 120 W HN -0.013 nan 8.180 nan 0.000 0.561 121 K N 4.112 124.590 120.400 0.131 0.000 2.231 121 K HA 0.263 4.583 4.320 0.000 0.000 0.275 121 K C -0.239 176.421 176.600 0.100 0.000 1.105 121 K CA -0.550 55.789 56.287 0.087 0.000 0.931 121 K CB 0.172 32.707 32.500 0.058 0.000 1.296 121 K HN 0.251 nan 8.250 nan 0.000 0.446 122 V N 2.372 122.323 119.914 0.062 0.000 2.924 122 V HA -0.002 4.118 4.120 0.000 0.000 0.305 122 V C 0.903 177.007 176.094 0.017 0.000 1.073 122 V CA -0.129 62.178 62.300 0.012 0.000 1.098 122 V CB 1.315 33.107 31.823 -0.052 0.000 1.000 122 V HN 0.941 nan 8.190 nan 0.000 0.484 123 S N 2.930 118.628 115.700 -0.003 0.000 2.569 123 S HA 0.004 4.474 4.470 0.000 0.000 0.274 123 S C 1.145 175.767 174.600 0.036 0.000 1.353 123 S CA 0.514 58.722 58.200 0.013 0.000 1.023 123 S CB 0.375 63.572 63.200 -0.006 0.000 0.876 123 S HN 0.851 nan 8.310 nan 0.000 0.540 124 E N 1.467 121.696 120.200 0.047 0.000 2.085 124 E HA -0.217 4.133 4.350 0.000 0.000 0.194 124 E C 2.230 178.872 176.600 0.069 0.000 0.994 124 E CA 1.315 57.756 56.400 0.068 0.000 0.801 124 E CB -0.608 29.129 29.700 0.062 0.000 0.743 124 E HN 0.850 nan 8.360 nan 0.000 0.453 125 A N 1.095 123.943 122.820 0.046 0.000 1.883 125 A HA -0.263 4.057 4.320 0.000 0.000 0.217 125 A C 1.853 179.464 177.584 0.045 0.000 1.186 125 A CA 2.015 54.078 52.037 0.042 0.000 0.624 125 A CB -0.888 18.126 19.000 0.023 0.000 0.822 125 A HN 0.379 nan 8.150 nan 0.000 0.444 126 N N -0.883 117.833 118.700 0.027 0.000 2.244 126 N HA -0.095 4.645 4.740 0.000 0.000 0.183 126 N C 1.618 177.160 175.510 0.053 0.000 1.016 126 N CA 1.088 54.149 53.050 0.017 0.000 0.866 126 N CB -0.151 38.317 38.487 -0.031 0.000 0.980 126 N HN 0.427 nan 8.380 nan 0.000 0.430 127 L N 0.942 122.210 121.223 0.075 0.000 2.072 127 L HA 0.037 4.377 4.340 0.000 0.000 0.205 127 L C 1.752 178.765 176.870 0.238 0.000 1.079 127 L CA 1.254 56.169 54.840 0.126 0.000 0.752 127 L CB -0.211 41.944 42.059 0.160 0.000 0.906 127 L HN 0.158 nan 8.230 nan 0.000 0.436 128 I N -1.153 119.543 120.570 0.210 0.000 2.179 128 I HA -0.331 3.839 4.170 0.000 0.000 0.242 128 I C 2.915 179.139 176.117 0.178 0.000 1.088 128 I CA 1.350 62.780 61.300 0.216 0.000 1.357 128 I CB -0.382 37.700 38.000 0.137 0.000 1.051 128 I HN 0.195 nan 8.210 nan 0.000 0.409 129 R N 0.045 120.621 120.500 0.126 0.000 2.081 129 R HA -0.246 4.094 4.340 0.000 0.000 0.235 129 R C 2.312 178.675 176.300 0.105 0.000 1.131 129 R CA 1.853 58.010 56.100 0.095 0.000 0.960 129 R CB -1.411 28.930 30.300 0.068 0.000 0.856 129 R HN 0.584 nan 8.270 nan 0.000 0.436 130 Y N 0.240 120.519 120.300 -0.035 0.000 2.070 130 Y HA -0.139 4.411 4.550 0.000 0.000 0.280 130 Y C 1.925 177.772 175.900 -0.088 0.000 1.148 130 Y CA 2.031 60.058 58.100 -0.120 0.000 1.125 130 Y CB -0.874 37.423 38.460 -0.273 0.000 0.975 130 Y HN 0.238 nan 8.280 nan 0.000 0.492 131 F N 0.888 120.779 119.950 -0.099 0.000 2.171 131 F HA -0.139 4.388 4.527 0.000 0.000 0.300 131 F C 2.415 178.133 175.800 -0.135 0.000 1.090 131 F CA 1.854 59.740 58.000 -0.190 0.000 1.293 131 F CB -0.775 38.218 39.000 -0.011 0.000 1.013 131 F HN 0.153 nan 8.300 nan 0.000 0.486 132 E N -0.051 120.220 120.200 0.119 0.000 2.051 132 E HA -0.270 4.080 4.350 0.000 0.000 0.192 132 E C 2.240 178.847 176.600 0.011 0.000 0.991 132 E CA 1.479 57.917 56.400 0.063 0.000 0.799 132 E CB -0.321 29.418 29.700 0.065 0.000 0.748 132 E HN 0.598 nan 8.360 nan 0.000 0.449 133 Q N 0.747 120.536 119.800 -0.018 0.000 2.224 133 Q HA -0.107 4.233 4.340 0.000 0.000 0.203 133 Q C 2.306 178.262 176.000 -0.072 0.000 0.970 133 Q CA 1.591 57.374 55.803 -0.033 0.000 0.865 133 Q CB -0.402 28.331 28.738 -0.009 0.000 0.922 133 Q HN 0.308 nan 8.270 nan 0.000 0.445 134 V N -0.315 119.502 119.914 -0.163 0.000 2.488 134 V HA 0.024 4.144 4.120 0.000 0.000 0.246 134 V C 2.271 178.335 176.094 -0.050 0.000 1.046 134 V CA 1.522 63.738 62.300 -0.140 0.000 1.053 134 V CB -0.563 31.106 31.823 -0.256 0.000 0.679 134 V HN 0.383 nan 8.190 nan 0.000 0.458 135 A N 0.151 122.958 122.820 -0.022 0.000 1.969 135 A HA -0.166 4.154 4.320 0.000 0.000 0.218 135 A C 1.818 179.404 177.584 0.005 0.000 1.169 135 A CA 1.820 53.860 52.037 0.005 0.000 0.635 135 A CB -0.747 18.266 19.000 0.021 0.000 0.810 135 A HN 0.615 nan 8.150 nan 0.000 0.445 136 D N -0.187 120.214 120.400 0.002 0.000 2.347 136 D HA -0.055 4.585 4.640 0.000 0.000 0.215 136 D C 2.115 178.418 176.300 0.005 0.000 0.976 136 D CA 1.267 55.271 54.000 0.006 0.000 0.884 136 D CB -0.087 40.717 40.800 0.008 0.000 0.915 136 D HN 0.597 nan 8.370 nan 0.000 0.526 137 S N -0.501 115.200 115.700 0.001 0.000 2.527 137 S HA 0.069 4.539 4.470 0.000 0.000 0.222 137 S C 0.864 175.471 174.600 0.013 0.000 0.985 137 S CA -0.163 58.041 58.200 0.007 0.000 0.921 137 S CB -0.197 63.007 63.200 0.006 0.000 0.772 137 S HN 0.071 nan 8.310 nan 0.000 0.529 138 V N -1.342 118.579 119.914 0.012 0.000 3.102 138 V HA 0.774 4.894 4.120 0.000 0.000 0.312 138 V C 0.629 176.732 176.094 0.014 0.000 1.135 138 V CA -0.219 62.090 62.300 0.015 0.000 1.022 138 V CB 1.365 33.199 31.823 0.018 0.000 1.056 138 V HN 0.243 nan 8.190 nan 0.000 0.436 139 T N -1.004 113.559 114.554 0.015 0.000 3.054 139 T HA 0.369 4.719 4.350 0.000 0.000 0.255 139 T C 0.280 174.992 174.700 0.020 0.000 1.035 139 T CA 0.005 62.114 62.100 0.015 0.000 0.941 139 T CB -0.023 68.852 68.868 0.011 0.000 1.026 139 T HN 0.385 nan 8.240 nan 0.000 0.533 140 L N 3.166 124.405 121.223 0.026 0.000 2.395 140 L HA 0.474 4.814 4.340 0.000 0.000 0.269 140 L C -2.196 174.701 176.870 0.045 0.000 1.133 140 L CA -2.279 52.585 54.840 0.041 0.000 0.812 140 L CB 0.493 42.577 42.059 0.042 0.000 1.125 140 L HN -0.013 nan 8.230 nan 0.000 0.452 141 P HA 0.034 nan 4.420 nan 0.000 0.264 141 P C -1.037 176.278 177.300 0.025 0.000 1.183 141 P CA 0.067 63.220 63.100 0.088 0.000 0.763 141 P CB 0.383 32.223 31.700 0.233 0.000 0.807 142 V N 4.857 124.758 119.914 -0.022 0.000 2.409 142 V HA 0.390 4.510 4.120 0.000 0.000 0.291 142 V C 0.251 176.264 176.094 -0.136 0.000 1.020 142 V CA -0.556 61.704 62.300 -0.068 0.000 0.848 142 V CB 1.425 33.232 31.823 -0.027 0.000 0.990 142 V HN 0.547 nan 8.190 nan 0.000 0.430 143 M N 5.873 125.345 119.600 -0.213 0.000 2.209 143 M HA 0.578 5.058 4.480 0.000 0.000 0.355 143 M C -0.846 175.341 176.300 -0.189 0.000 1.171 143 M CA -0.202 54.931 55.300 -0.278 0.000 1.069 143 M CB 0.961 33.300 32.600 -0.435 0.000 1.622 143 M HN 0.523 nan 8.290 nan 0.000 0.459 144 L N 4.370 125.491 121.223 -0.170 0.000 2.453 144 L HA 0.297 4.637 4.340 0.000 0.000 0.261 144 L C -0.909 175.966 176.870 0.008 0.000 1.179 144 L CA -0.427 54.349 54.840 -0.107 0.000 0.813 144 L CB 0.566 42.501 42.059 -0.206 0.000 1.110 144 L HN 0.675 nan 8.230 nan 0.000 0.466 145 Y N 1.926 122.219 120.300 -0.011 0.000 2.349 145 Y HA 0.290 4.840 4.550 0.000 0.000 0.324 145 Y C -0.602 175.365 175.900 0.111 0.000 1.005 145 Y CA -1.101 57.010 58.100 0.017 0.000 1.240 145 Y CB 1.432 39.920 38.460 0.047 0.000 1.117 145 Y HN 0.597 nan 8.280 nan 0.000 0.463 146 N N 5.249 124.193 118.700 0.407 0.000 2.422 146 N HA 0.241 4.981 4.740 0.000 0.000 0.266 146 N C -1.730 173.975 175.510 0.324 0.000 1.007 146 N CA -0.172 53.046 53.050 0.281 0.000 0.941 146 N CB 0.613 39.199 38.487 0.165 0.000 1.115 146 N HN 0.540 nan 8.380 nan 0.000 0.492 147 F N 7.083 127.071 119.950 0.063 0.000 2.872 147 F HA 0.443 4.970 4.527 0.000 0.000 0.363 147 F C -2.064 173.744 175.800 0.013 0.000 1.357 147 F CA -2.164 55.852 58.000 0.026 0.000 1.174 147 F CB 1.151 40.125 39.000 -0.043 0.000 1.860 147 F HN 0.451 nan 8.300 nan 0.000 0.615 148 P HA -0.107 nan 4.420 nan 0.000 0.220 148 P C 1.487 178.840 177.300 0.089 0.000 1.148 148 P CA 1.454 64.634 63.100 0.134 0.000 0.803 148 P CB 0.212 31.968 31.700 0.093 0.000 0.782 149 A N 0.081 122.994 122.820 0.154 0.000 1.986 149 A HA -0.142 4.178 4.320 0.000 0.000 0.220 149 A C 2.314 179.825 177.584 -0.122 0.000 1.171 149 A CA 1.457 53.537 52.037 0.071 0.000 0.640 149 A CB -1.333 17.797 19.000 0.216 0.000 0.811 149 A HN 0.188 nan 8.150 nan 0.000 0.451 150 L N -1.357 119.661 121.223 -0.342 0.000 2.316 150 L HA -0.019 4.321 4.340 0.000 0.000 0.207 150 L C 2.796 179.537 176.870 -0.215 0.000 1.070 150 L CA 1.418 56.003 54.840 -0.425 0.000 0.820 150 L CB -0.613 40.951 42.059 -0.824 0.000 0.992 150 L HN 0.580 nan 8.230 nan 0.000 0.466 151 T N -3.349 111.140 114.554 -0.108 0.000 3.014 151 T HA 0.073 4.423 4.350 0.000 0.000 0.263 151 T C 1.575 176.306 174.700 0.052 0.000 1.078 151 T CA 0.750 62.873 62.100 0.040 0.000 1.135 151 T CB 0.149 69.087 68.868 0.116 0.000 0.895 151 T HN 0.425 nan 8.240 nan 0.000 0.480 152 G N 0.966 109.783 108.800 0.028 0.000 2.155 152 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 152 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 152 G C -0.111 174.821 174.900 0.053 0.000 0.983 152 G CA 0.431 45.549 45.100 0.029 0.000 0.676 152 G HN 0.933 nan 8.290 nan 0.000 0.528 153 Q N 0.115 119.963 119.800 0.080 0.000 2.526 153 Q HA 0.400 4.740 4.340 0.000 0.000 0.238 153 Q C -1.373 174.703 176.000 0.126 0.000 0.866 153 Q CA -0.707 55.155 55.803 0.099 0.000 0.801 153 Q CB 0.957 29.757 28.738 0.104 0.000 1.380 153 Q HN 0.244 nan 8.270 nan 0.000 0.446 154 D N 2.890 123.363 120.400 0.123 0.000 2.389 154 D HA 0.165 4.805 4.640 0.000 0.000 0.247 154 D C -0.558 175.848 176.300 0.178 0.000 1.128 154 D CA 0.029 54.116 54.000 0.145 0.000 0.884 154 D CB 0.780 41.672 40.800 0.153 0.000 1.194 154 D HN 0.518 nan 8.370 nan 0.000 0.441 155 L N 4.316 125.659 121.223 0.200 0.000 2.312 155 L HA 0.243 4.583 4.340 0.000 0.000 0.287 155 L C 0.763 177.765 176.870 0.221 0.000 1.091 155 L CA -0.708 54.249 54.840 0.196 0.000 0.846 155 L CB 0.210 42.376 42.059 0.178 0.000 1.219 155 L HN 0.504 nan 8.230 nan 0.000 0.439 156 T N -0.078 114.570 114.554 0.157 0.000 2.899 156 T HA 0.206 4.556 4.350 0.000 0.000 0.295 156 T C -1.744 172.956 174.700 -0.001 0.000 1.033 156 T CA -1.632 60.522 62.100 0.090 0.000 1.084 156 T CB 1.314 70.215 68.868 0.054 0.000 0.979 156 T HN 0.239 nan 8.240 nan 0.000 0.532 157 P HA -0.146 nan 4.420 nan 0.000 0.216 157 P C 1.702 178.954 177.300 -0.080 0.000 1.154 157 P CA 1.769 64.802 63.100 -0.110 0.000 0.865 157 P CB -0.282 31.329 31.700 -0.149 0.000 0.789 158 A N -0.854 121.933 122.820 -0.054 0.000 1.877 158 A HA -0.197 4.123 4.320 0.000 0.000 0.216 158 A C 2.202 179.772 177.584 -0.023 0.000 1.186 158 A CA 1.710 53.726 52.037 -0.035 0.000 0.620 158 A CB -1.682 17.308 19.000 -0.018 0.000 0.822 158 A HN 0.199 nan 8.150 nan 0.000 0.443 159 L N -0.192 121.030 121.223 -0.001 0.000 2.046 159 L HA -0.107 4.233 4.340 0.000 0.000 0.208 159 L C 2.345 179.204 176.870 -0.018 0.000 1.077 159 L CA 1.790 56.641 54.840 0.018 0.000 0.747 159 L CB -0.315 41.782 42.059 0.062 0.000 0.896 159 L HN 0.148 nan 8.230 nan 0.000 0.432 160 V N 0.107 119.993 119.914 -0.047 0.000 2.343 160 V HA -0.314 3.806 4.120 0.000 0.000 0.247 160 V C 2.668 178.644 176.094 -0.198 0.000 1.051 160 V CA 2.160 64.396 62.300 -0.108 0.000 1.036 160 V CB -0.798 30.973 31.823 -0.087 0.000 0.654 160 V HN 0.524 nan 8.190 nan 0.000 0.451 161 K N -0.116 120.174 120.400 -0.183 0.000 2.057 161 K HA -0.202 4.118 4.320 0.000 0.000 0.207 161 K C 2.177 178.739 176.600 -0.062 0.000 1.049 161 K CA 2.031 58.228 56.287 -0.151 0.000 0.931 161 K CB -0.334 32.111 32.500 -0.092 0.000 0.714 161 K HN 0.512 nan 8.250 nan 0.000 0.440 162 T N 2.150 116.682 114.554 -0.037 0.000 2.720 162 T HA -0.148 4.202 4.350 0.000 0.000 0.268 162 T C 1.861 176.556 174.700 -0.008 0.000 1.037 162 T CA 1.442 63.540 62.100 -0.003 0.000 1.144 162 T CB -0.133 68.743 68.868 0.013 0.000 0.864 162 T HN 0.179 nan 8.240 nan 0.000 0.444 163 L N 0.579 121.782 121.223 -0.033 0.000 2.056 163 L HA -0.035 4.305 4.340 0.000 0.000 0.207 163 L C 3.054 179.888 176.870 -0.061 0.000 1.078 163 L CA 1.132 55.953 54.840 -0.032 0.000 0.749 163 L CB -0.655 41.363 42.059 -0.067 0.000 0.901 163 L HN 0.237 nan 8.230 nan 0.000 0.433 164 A N -0.195 122.540 122.820 -0.142 0.000 1.933 164 A HA -0.236 4.084 4.320 0.000 0.000 0.218 164 A C 1.876 179.297 177.584 -0.271 0.000 1.175 164 A CA 2.023 53.884 52.037 -0.292 0.000 0.628 164 A CB -0.498 18.101 19.000 -0.667 0.000 0.814 164 A HN 0.342 nan 8.150 nan 0.000 0.444 165 D N -0.898 119.478 120.400 -0.041 0.000 2.178 165 D HA -0.077 4.563 4.640 0.000 0.000 0.202 165 D C 2.223 178.554 176.300 0.052 0.000 0.974 165 D CA 1.483 55.550 54.000 0.111 0.000 0.841 165 D CB -0.145 40.722 40.800 0.112 0.000 0.953 165 D HN 0.426 nan 8.370 nan 0.000 0.478 166 S N -0.783 114.929 115.700 0.020 0.000 2.406 166 S HA 0.016 4.487 4.470 0.000 0.000 0.224 166 S C 0.614 175.228 174.600 0.023 0.000 1.030 166 S CA 0.425 58.641 58.200 0.027 0.000 0.958 166 S CB 0.241 63.460 63.200 0.031 0.000 0.811 166 S HN -0.074 nan 8.310 nan 0.000 0.489 167 R N 1.507 122.013 120.500 0.010 0.000 2.483 167 R HA 0.324 4.664 4.340 0.000 0.000 0.303 167 R C 0.615 176.916 176.300 0.003 0.000 0.987 167 R CA 0.070 56.177 56.100 0.013 0.000 0.881 167 R CB 1.097 31.407 30.300 0.017 0.000 1.177 167 R HN 0.388 nan 8.270 nan 0.000 0.451 168 S N 0.917 116.626 115.700 0.014 0.000 2.555 168 S HA -0.116 4.354 4.470 0.000 0.000 0.230 168 S C 0.980 175.590 174.600 0.017 0.000 0.978 168 S CA 0.625 58.836 58.200 0.018 0.000 0.934 168 S CB -0.089 63.131 63.200 0.034 0.000 0.766 168 S HN 0.622 nan 8.310 nan 0.000 0.533 169 N N 1.388 120.096 118.700 0.013 0.000 2.336 169 N HA 0.116 4.856 4.740 0.000 0.000 0.189 169 N C 0.030 175.540 175.510 0.001 0.000 1.113 169 N CA -0.180 52.877 53.050 0.012 0.000 0.858 169 N CB -0.357 38.139 38.487 0.015 0.000 0.970 169 N HN 0.461 nan 8.380 nan 0.000 0.471 170 I N 1.949 122.520 120.570 0.001 0.000 2.278 170 I HA 0.100 4.270 4.170 0.000 0.000 0.296 170 I C 0.335 176.473 176.117 0.035 0.000 1.121 170 I CA -0.492 60.809 61.300 0.001 0.000 1.267 170 I CB 0.366 38.369 38.000 0.005 0.000 1.447 170 I HN 0.016 nan 8.210 nan 0.000 0.509 171 I N 2.152 122.655 120.570 -0.113 0.000 4.147 171 I HA 0.636 4.806 4.170 0.000 0.000 0.329 171 I C 0.487 176.090 176.117 -0.857 0.000 1.424 171 I CA -0.504 60.642 61.300 -0.256 0.000 1.127 171 I CB 0.336 38.280 38.000 -0.093 0.000 1.128 171 I HN 0.387 nan 8.210 nan 0.000 0.417 172 G N 0.438 108.578 108.800 -1.101 0.000 2.451 172 G HA2 0.622 4.582 3.960 0.000 0.000 0.292 172 G HA3 0.622 4.582 3.960 0.000 0.000 0.292 172 G C -2.170 172.356 174.900 -0.623 0.000 1.427 172 G CA -0.588 43.762 45.100 -1.251 0.000 0.792 172 G HN 0.204 nan 8.290 nan 0.000 0.498 173 I N -0.195 120.153 120.570 -0.369 0.000 2.656 173 I HA 0.573 4.743 4.170 0.000 0.000 0.292 173 I C -0.624 175.384 176.117 -0.183 0.000 1.144 173 I CA -0.990 60.230 61.300 -0.134 0.000 1.038 173 I CB 2.104 40.168 38.000 0.106 0.000 1.244 173 I HN 0.491 nan 8.210 nan 0.000 0.420 174 K N 5.648 125.900 120.400 -0.246 0.000 2.263 174 K HA 0.206 4.526 4.320 0.000 0.000 0.282 174 K C -1.058 175.448 176.600 -0.158 0.000 1.089 174 K CA -0.314 55.787 56.287 -0.310 0.000 0.907 174 K CB 0.520 32.642 32.500 -0.629 0.000 1.148 174 K HN 0.446 nan 8.250 nan 0.000 0.470 175 D N 3.457 123.785 120.400 -0.120 0.000 2.443 175 D HA 0.124 4.764 4.640 0.000 0.000 0.221 175 D C -1.082 175.098 176.300 -0.199 0.000 1.097 175 D CA -0.201 53.757 54.000 -0.069 0.000 0.865 175 D CB 1.011 41.828 40.800 0.029 0.000 1.034 175 D HN 0.366 nan 8.370 nan 0.000 0.511 176 T N 4.813 119.211 114.554 -0.260 0.000 3.016 176 T HA 0.491 4.841 4.350 0.000 0.000 0.335 176 T C 0.138 174.587 174.700 -0.417 0.000 1.176 176 T CA -0.501 61.242 62.100 -0.596 0.000 0.987 176 T CB -0.110 68.215 68.868 -0.906 0.000 1.073 176 T HN 0.396 nan 8.240 nan 0.000 0.547 177 I N 1.923 122.325 120.570 -0.280 0.000 2.753 177 I HA 0.215 4.385 4.170 0.000 0.000 0.291 177 I C -1.600 174.632 176.117 0.190 0.000 1.425 177 I CA -0.735 60.594 61.300 0.048 0.000 1.039 177 I CB 2.303 40.217 38.000 -0.144 0.000 1.349 177 I HN 0.257 nan 8.210 nan 0.000 0.430 178 D N 5.241 125.824 120.400 0.305 0.000 2.558 178 D HA 0.291 4.931 4.640 0.000 0.000 0.221 178 D C -1.068 175.289 176.300 0.095 0.000 1.143 178 D CA 0.605 54.729 54.000 0.207 0.000 1.010 178 D CB 0.320 41.215 40.800 0.157 0.000 1.068 178 D HN 0.377 nan 8.370 nan 0.000 0.511 179 S N 2.218 117.859 115.700 -0.099 0.000 2.653 179 S HA 0.163 4.633 4.470 0.000 0.000 0.268 179 S C 0.968 175.570 174.600 0.003 0.000 1.153 179 S CA -0.740 57.476 58.200 0.027 0.000 1.036 179 S CB 0.856 64.101 63.200 0.076 0.000 1.103 179 S HN 0.014 nan 8.310 nan 0.000 0.466 180 V N 4.776 124.769 119.914 0.131 0.000 2.332 180 V HA -0.154 3.966 4.120 0.000 0.000 0.248 180 V C 2.831 178.984 176.094 0.099 0.000 1.055 180 V CA 2.553 64.936 62.300 0.138 0.000 1.038 180 V CB -1.196 30.722 31.823 0.158 0.000 0.651 180 V HN 0.922 nan 8.190 nan 0.000 0.450 181 A N -0.965 121.913 122.820 0.097 0.000 1.877 181 A HA -0.290 4.030 4.320 0.000 0.000 0.216 181 A C 2.281 179.912 177.584 0.077 0.000 1.186 181 A CA 2.010 54.094 52.037 0.078 0.000 0.620 181 A CB -0.865 18.178 19.000 0.071 0.000 0.822 181 A HN 0.663 nan 8.150 nan 0.000 0.443 182 H N -0.740 118.344 119.070 0.025 0.000 2.357 182 H HA -0.068 4.488 4.556 0.000 0.000 0.301 182 H C 1.920 177.258 175.328 0.015 0.000 1.082 182 H CA 1.670 57.730 56.048 0.021 0.000 1.342 182 H CB -0.034 29.739 29.762 0.018 0.000 1.389 182 H HN 0.287 nan 8.280 nan 0.000 0.511 183 L N 1.133 122.441 121.223 0.141 0.000 2.027 183 L HA -0.121 4.219 4.340 0.000 0.000 0.206 183 L C 2.857 179.759 176.870 0.054 0.000 1.074 183 L CA 1.430 56.319 54.840 0.082 0.000 0.745 183 L CB -1.126 40.956 42.059 0.039 0.000 0.898 183 L HN 0.246 nan 8.230 nan 0.000 0.433 184 R N -1.113 119.429 120.500 0.070 0.000 2.073 184 R HA -0.166 4.174 4.340 0.000 0.000 0.234 184 R C 2.537 178.938 176.300 0.168 0.000 1.134 184 R CA 1.841 58.012 56.100 0.118 0.000 0.952 184 R CB -0.238 30.141 30.300 0.132 0.000 0.850 184 R HN 0.296 nan 8.270 nan 0.000 0.433 185 S N -0.173 115.568 115.700 0.068 0.000 2.387 185 S HA -0.139 4.331 4.470 0.000 0.000 0.226 185 S C 1.881 176.469 174.600 -0.020 0.000 1.026 185 S CA 1.159 59.371 58.200 0.020 0.000 0.972 185 S CB -0.117 63.040 63.200 -0.072 0.000 0.814 185 S HN 0.356 nan 8.310 nan 0.000 0.477 186 M N 1.455 121.018 119.600 -0.061 0.000 2.108 186 M HA 0.054 4.534 4.480 0.000 0.000 0.261 186 M C 1.659 177.950 176.300 -0.014 0.000 1.066 186 M CA 1.596 56.870 55.300 -0.044 0.000 1.107 186 M CB -0.546 32.065 32.600 0.017 0.000 1.356 186 M HN 0.417 nan 8.290 nan 0.000 0.406 187 I N -1.191 119.374 120.570 -0.007 0.000 2.202 187 I HA -0.325 3.845 4.170 0.000 0.000 0.242 187 I C 2.372 178.419 176.117 -0.115 0.000 1.091 187 I CA 1.110 62.374 61.300 -0.060 0.000 1.368 187 I CB -0.710 37.224 38.000 -0.110 0.000 1.058 187 I HN 0.359 nan 8.210 nan 0.000 0.410 188 H N 0.133 119.183 119.070 -0.034 0.000 2.321 188 H HA -0.115 4.441 4.556 0.000 0.000 0.300 188 H C 2.382 177.674 175.328 -0.059 0.000 1.087 188 H CA 2.085 58.108 56.048 -0.042 0.000 1.319 188 H CB -0.319 29.419 29.762 -0.040 0.000 1.379 188 H HN 0.326 nan 8.280 nan 0.000 0.501 189 T N 0.554 115.135 114.554 0.045 0.000 2.732 189 T HA -0.052 4.298 4.350 0.000 0.000 0.261 189 T C 2.437 177.091 174.700 -0.077 0.000 1.040 189 T CA 1.334 63.420 62.100 -0.024 0.000 1.145 189 T CB -0.358 68.480 68.868 -0.049 0.000 0.866 189 T HN 0.071 nan 8.240 nan 0.000 0.427 190 V N 1.220 121.059 119.914 -0.126 0.000 2.331 190 V HA 0.023 4.143 4.120 0.000 0.000 0.242 190 V C 2.241 178.253 176.094 -0.137 0.000 1.034 190 V CA 1.170 63.324 62.300 -0.243 0.000 1.027 190 V CB -0.473 31.000 31.823 -0.583 0.000 0.667 190 V HN 0.347 nan 8.190 nan 0.000 0.457 191 K N 0.849 121.214 120.400 -0.059 0.000 2.362 191 K HA -0.008 4.313 4.320 0.000 0.000 0.200 191 K C 2.076 178.643 176.600 -0.055 0.000 1.046 191 K CA 1.045 57.331 56.287 -0.001 0.000 0.952 191 K CB -0.390 32.121 32.500 0.017 0.000 0.753 191 K HN 0.548 nan 8.250 nan 0.000 0.466 192 G N 0.866 109.624 108.800 -0.069 0.000 2.421 192 G HA2 -0.174 3.786 3.960 0.000 0.000 0.217 192 G HA3 -0.174 3.786 3.960 0.000 0.000 0.217 192 G C 1.472 176.302 174.900 -0.117 0.000 1.143 192 G CA 0.736 45.794 45.100 -0.071 0.000 0.784 192 G HN 0.326 nan 8.290 nan 0.000 0.541 193 A N -0.750 121.970 122.820 -0.166 0.000 2.044 193 A HA 0.239 4.559 4.320 0.000 0.000 0.213 193 A C 0.884 178.128 177.584 -0.567 0.000 1.169 193 A CA 0.286 52.115 52.037 -0.347 0.000 0.724 193 A CB 0.046 18.819 19.000 -0.378 0.000 0.840 193 A HN 0.363 nan 8.150 nan 0.000 0.463 194 H N -1.015 118.007 119.070 -0.080 0.000 2.716 194 H HA 0.220 4.776 4.556 0.000 0.000 0.260 194 H C -2.299 173.007 175.328 -0.037 0.000 1.280 194 H CA -1.588 54.441 56.048 -0.033 0.000 1.506 194 H CB 0.957 30.728 29.762 0.015 0.000 1.514 194 H HN 0.175 nan 8.280 nan 0.000 0.502 195 P HA -0.143 nan 4.420 nan 0.000 0.218 195 P C 0.567 177.714 177.300 -0.255 0.000 1.146 195 P CA 1.555 64.510 63.100 -0.241 0.000 0.813 195 P CB 0.194 31.632 31.700 -0.436 0.000 0.778 196 H N -3.772 115.373 119.070 0.124 0.000 2.542 196 H HA 0.223 4.779 4.556 0.000 0.000 0.283 196 H C 0.218 175.611 175.328 0.109 0.000 1.059 196 H CA -0.780 55.321 56.048 0.088 0.000 1.162 196 H CB -0.528 29.261 29.762 0.045 0.000 1.539 196 H HN 0.061 nan 8.280 nan 0.000 0.543 197 F N 2.490 122.491 119.950 0.084 0.000 2.578 197 F HA 0.017 4.544 4.527 -0.000 0.000 0.376 197 F C 0.822 176.636 175.800 0.023 0.000 1.085 197 F CA 0.118 58.141 58.000 0.037 0.000 1.260 197 F CB 0.730 39.744 39.000 0.024 0.000 1.095 197 F HN -0.069 nan 8.300 nan 0.000 0.573 198 T N 6.877 121.191 114.554 -0.400 0.000 2.743 198 T HA 0.409 4.759 4.350 0.000 0.000 0.293 198 T C -1.040 173.541 174.700 -0.197 0.000 0.945 198 T CA -0.650 61.324 62.100 -0.211 0.000 1.030 198 T CB 0.380 69.153 68.868 -0.157 0.000 0.912 198 T HN 0.590 nan 8.240 nan 0.000 0.483 199 V N 7.824 127.727 119.914 -0.018 0.000 2.347 199 V HA 0.700 4.821 4.120 0.000 0.000 0.280 199 V C -1.497 174.570 176.094 -0.045 0.000 1.021 199 V CA -0.769 61.531 62.300 0.001 0.000 0.847 199 V CB 0.854 32.740 31.823 0.105 0.000 0.990 199 V HN 0.717 nan 8.190 nan 0.000 0.444 200 L N 7.975 129.146 121.223 -0.086 0.000 2.333 200 L HA 0.619 4.959 4.340 0.000 0.000 0.280 200 L C 0.352 177.156 176.870 -0.109 0.000 1.004 200 L CA -0.302 54.475 54.840 -0.106 0.000 0.820 200 L CB 1.161 43.123 42.059 -0.163 0.000 1.247 200 L HN 1.018 nan 8.230 nan 0.000 0.416 201 C N 0.181 119.434 119.300 -0.078 0.000 2.604 201 C HA 0.671 5.131 4.460 0.000 0.000 0.396 201 C C 1.507 176.409 174.990 -0.147 0.000 1.282 201 C CA -0.151 58.817 59.018 -0.083 0.000 2.292 201 C CB 0.431 28.180 27.740 0.014 0.000 2.633 201 C HN 0.983 nan 8.230 nan 0.000 0.620 202 G N 0.040 108.678 108.800 -0.271 0.000 2.939 202 G HA2 0.246 4.206 3.960 0.000 0.000 0.210 202 G HA3 0.246 4.206 3.960 0.000 0.000 0.210 202 G C -0.007 174.685 174.900 -0.347 0.000 1.160 202 G CA 0.320 45.182 45.100 -0.396 0.000 0.770 202 G HN 0.741 nan 8.290 nan 0.000 0.543 203 Y N 0.874 121.194 120.300 0.033 0.000 2.360 203 Y HA 0.324 4.874 4.550 -0.000 0.000 0.337 203 Y C 0.902 176.895 175.900 0.156 0.000 1.039 203 Y CA -2.158 56.022 58.100 0.133 0.000 1.109 203 Y CB 1.506 40.113 38.460 0.246 0.000 1.201 203 Y HN -0.056 nan 8.280 nan 0.000 0.458 204 D N 0.861 121.468 120.400 0.345 0.000 2.133 204 D HA -0.183 4.457 4.640 0.000 0.000 0.195 204 D C 0.999 177.414 176.300 0.191 0.000 0.997 204 D CA 1.958 56.090 54.000 0.220 0.000 0.840 204 D CB -0.074 40.853 40.800 0.211 0.000 0.947 204 D HN 0.719 nan 8.370 nan 0.000 0.452 205 D N -0.838 119.661 120.400 0.165 0.000 2.336 205 D HA -0.099 4.541 4.640 0.000 0.000 0.229 205 D C 1.098 177.371 176.300 -0.046 0.000 1.061 205 D CA 0.489 54.515 54.000 0.045 0.000 0.875 205 D CB -0.548 40.204 40.800 -0.081 0.000 0.904 205 D HN 0.374 nan 8.370 nan 0.000 0.525 206 H N -0.501 118.697 119.070 0.212 0.000 2.755 206 H HA 0.159 4.715 4.556 0.000 0.000 0.273 206 H C 1.658 177.039 175.328 0.088 0.000 1.055 206 H CA -0.283 55.860 56.048 0.158 0.000 1.191 206 H CB 0.904 30.758 29.762 0.152 0.000 1.536 206 H HN 0.078 nan 8.280 nan 0.000 0.529 207 L N 0.529 121.859 121.223 0.178 0.000 2.012 207 L HA -0.159 4.181 4.340 0.000 0.000 0.210 207 L C 2.112 178.982 176.870 -0.001 0.000 1.073 207 L CA 1.595 56.486 54.840 0.085 0.000 0.748 207 L CB -0.945 41.172 42.059 0.097 0.000 0.891 207 L HN 0.040 nan 8.230 nan 0.000 0.431 208 F N 0.672 120.500 119.950 -0.203 0.000 2.102 208 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 208 F C 2.316 177.876 175.800 -0.401 0.000 1.105 208 F CA 1.907 59.654 58.000 -0.421 0.000 1.239 208 F CB -0.512 37.999 39.000 -0.815 0.000 0.991 208 F HN 0.256 nan 8.300 nan 0.000 0.474 209 N N -0.263 118.333 118.700 -0.172 0.000 2.166 209 N HA -0.149 4.591 4.740 0.000 0.000 0.186 209 N C 1.825 177.218 175.510 -0.194 0.000 1.019 209 N CA 1.918 54.865 53.050 -0.170 0.000 0.856 209 N CB -0.981 37.531 38.487 0.041 0.000 0.993 209 N HN 0.288 nan 8.380 nan 0.000 0.426 210 T N 1.754 116.232 114.554 -0.126 0.000 2.746 210 T HA -0.023 4.327 4.350 0.000 0.000 0.267 210 T C 2.093 176.656 174.700 -0.229 0.000 1.039 210 T CA 0.734 62.763 62.100 -0.117 0.000 1.142 210 T CB -0.222 68.615 68.868 -0.052 0.000 0.866 210 T HN 0.149 nan 8.240 nan 0.000 0.444 211 L N 0.056 121.035 121.223 -0.405 0.000 2.027 211 L HA -0.045 4.295 4.340 0.000 0.000 0.206 211 L C 2.381 178.844 176.870 -0.678 0.000 1.074 211 L CA 0.826 55.295 54.840 -0.618 0.000 0.745 211 L CB -0.566 40.828 42.059 -1.108 0.000 0.898 211 L HN 0.200 nan 8.230 nan 0.000 0.433 212 L N -0.749 119.975 121.223 -0.832 0.000 2.131 212 L HA -0.202 4.138 4.340 0.000 0.000 0.210 212 L C 2.188 178.921 176.870 -0.229 0.000 1.092 212 L CA 1.262 55.760 54.840 -0.570 0.000 0.759 212 L CB -0.595 41.079 42.059 -0.641 0.000 0.903 212 L HN 0.172 nan 8.230 nan 0.000 0.435 213 L N -0.648 120.454 121.223 -0.201 0.000 2.376 213 L HA 0.123 4.463 4.340 0.000 0.000 0.219 213 L C 1.746 178.552 176.870 -0.106 0.000 1.133 213 L CA 1.444 56.219 54.840 -0.108 0.000 0.816 213 L CB -1.323 40.690 42.059 -0.077 0.000 0.933 213 L HN 0.493 nan 8.230 nan 0.000 0.449 214 G N -1.891 106.854 108.800 -0.091 0.000 2.163 214 G HA2 -0.179 3.782 3.960 0.000 0.000 0.213 214 G HA3 -0.179 3.782 3.960 0.000 0.000 0.213 214 G C 0.772 175.647 174.900 -0.042 0.000 0.991 214 G CA 0.055 45.127 45.100 -0.046 0.000 0.653 214 G HN 0.652 nan 8.290 nan 0.000 0.518 215 G N -0.790 107.972 108.800 -0.063 0.000 2.516 215 G HA2 0.484 4.444 3.960 0.000 0.000 0.276 215 G HA3 0.484 4.444 3.960 0.000 0.000 0.276 215 G C 0.345 175.226 174.900 -0.031 0.000 1.390 215 G CA 0.581 45.658 45.100 -0.038 0.000 1.050 215 G HN 0.135 nan 8.290 nan 0.000 0.519 216 D N -1.011 119.373 120.400 -0.028 0.000 2.500 216 D HA 0.311 4.951 4.640 0.000 0.000 0.218 216 D C 1.063 177.352 176.300 -0.019 0.000 1.140 216 D CA 0.889 54.884 54.000 -0.009 0.000 0.830 216 D CB 1.735 42.532 40.800 -0.006 0.000 1.055 216 D HN 0.731 nan 8.370 nan 0.000 0.512 217 G N 0.844 109.619 108.800 -0.042 0.000 2.334 217 G HA2 0.435 4.395 3.960 0.000 0.000 0.249 217 G HA3 0.435 4.395 3.960 0.000 0.000 0.249 217 G C -1.772 173.101 174.900 -0.045 0.000 1.327 217 G CA -0.126 44.952 45.100 -0.037 0.000 0.979 217 G HN 0.338 nan 8.290 nan 0.000 0.471 218 A N -0.922 121.872 122.820 -0.044 0.000 2.574 218 A HA 0.773 5.093 4.320 0.000 0.000 0.297 218 A C -1.131 176.411 177.584 -0.070 0.000 1.062 218 A CA -0.462 51.545 52.037 -0.050 0.000 0.686 218 A CB 1.230 20.226 19.000 -0.007 0.000 1.285 218 A HN 1.205 nan 8.150 nan 0.000 0.403 219 I N 2.837 123.345 120.570 -0.105 0.000 2.460 219 I HA 0.395 4.565 4.170 0.000 0.000 0.277 219 I C 0.163 176.239 176.117 -0.068 0.000 1.057 219 I CA -0.142 61.101 61.300 -0.095 0.000 1.179 219 I CB 1.170 39.069 38.000 -0.167 0.000 1.329 219 I HN 0.669 nan 8.210 nan 0.000 0.478 220 S N 3.280 118.968 115.700 -0.019 0.000 2.569 220 S HA 0.663 5.133 4.470 0.000 0.000 0.280 220 S C 0.731 175.358 174.600 0.045 0.000 1.111 220 S CA -0.380 57.837 58.200 0.029 0.000 0.887 220 S CB 2.133 65.386 63.200 0.090 0.000 1.095 220 S HN 0.528 nan 8.310 nan 0.000 0.476 221 A N 1.803 124.680 122.820 0.094 0.000 2.024 221 A HA -0.054 4.266 4.320 0.000 0.000 0.220 221 A C 2.256 179.893 177.584 0.090 0.000 1.164 221 A CA 2.122 54.234 52.037 0.124 0.000 0.643 221 A CB -1.399 17.666 19.000 0.108 0.000 0.806 221 A HN 1.563 nan 8.150 nan 0.000 0.451 222 S N -0.505 115.184 115.700 -0.019 0.000 2.481 222 S HA 0.097 4.567 4.470 0.000 0.000 0.231 222 S C 1.895 176.146 174.600 -0.581 0.000 0.996 222 S CA 1.104 58.937 58.200 -0.612 0.000 0.942 222 S CB -0.805 62.199 63.200 -0.327 0.000 0.768 222 S HN 0.653 nan 8.310 nan 0.000 0.520 223 G N 2.215 110.872 108.800 -0.238 0.000 2.462 223 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 223 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 223 G C 1.552 176.364 174.900 -0.145 0.000 1.121 223 G CA 0.834 45.836 45.100 -0.163 0.000 0.758 223 G HN 0.590 nan 8.290 nan 0.000 0.559 224 N N 0.424 119.055 118.700 -0.115 0.000 2.106 224 N HA -0.069 4.671 4.740 0.000 0.000 0.188 224 N C 1.913 177.468 175.510 0.076 0.000 1.029 224 N CA 1.703 54.769 53.050 0.027 0.000 0.848 224 N CB -0.278 38.315 38.487 0.176 0.000 1.007 224 N HN 0.603 nan 8.380 nan 0.000 0.423 225 F N -1.559 118.439 119.950 0.080 0.000 2.727 225 F HA 0.617 5.144 4.527 0.000 0.000 0.302 225 F C 0.890 176.727 175.800 0.062 0.000 1.107 225 F CA -0.513 57.531 58.000 0.073 0.000 1.277 225 F CB 0.170 39.223 39.000 0.088 0.000 1.079 225 F HN -0.149 nan 8.300 nan 0.000 0.594 226 A N 1.648 124.221 122.820 -0.411 0.000 2.959 226 A HA 0.460 4.780 4.320 0.000 0.000 0.280 226 A C -1.775 175.700 177.584 -0.182 0.000 0.953 226 A CA -0.926 50.993 52.037 -0.197 0.000 1.047 226 A CB -0.567 18.323 19.000 -0.182 0.000 1.147 226 A HN 0.071 nan 8.150 nan 0.000 0.489 227 P HA -0.251 nan 4.420 nan 0.000 0.218 227 P C 1.502 178.744 177.300 -0.097 0.000 1.148 227 P CA 1.342 64.377 63.100 -0.108 0.000 0.822 227 P CB 0.128 31.790 31.700 -0.065 0.000 0.784 228 Q N 0.483 120.235 119.800 -0.081 0.000 2.181 228 Q HA -0.091 4.249 4.340 0.000 0.000 0.205 228 Q C 1.966 177.853 176.000 -0.187 0.000 0.980 228 Q CA 1.560 57.302 55.803 -0.103 0.000 0.862 228 Q CB -1.902 26.803 28.738 -0.056 0.000 0.905 228 Q HN 0.122 nan 8.270 nan 0.000 0.429 229 V N 1.654 121.486 119.914 -0.135 0.000 2.287 229 V HA -0.235 3.885 4.120 0.000 0.000 0.248 229 V C 2.485 178.464 176.094 -0.191 0.000 1.053 229 V CA 2.071 64.288 62.300 -0.137 0.000 1.027 229 V CB -0.701 31.120 31.823 -0.003 0.000 0.646 229 V HN 0.372 nan 8.190 nan 0.000 0.447 230 S N -0.559 115.069 115.700 -0.120 0.000 2.362 230 S HA -0.094 4.376 4.470 0.000 0.000 0.221 230 S C 2.024 176.568 174.600 -0.093 0.000 1.032 230 S CA 1.180 59.338 58.200 -0.071 0.000 0.973 230 S CB 0.020 63.190 63.200 -0.050 0.000 0.849 230 S HN 0.344 nan 8.310 nan 0.000 0.465 231 V N 3.215 123.060 119.914 -0.116 0.000 2.287 231 V HA -0.203 3.917 4.120 0.000 0.000 0.248 231 V C 2.089 178.094 176.094 -0.149 0.000 1.053 231 V CA 1.698 63.937 62.300 -0.101 0.000 1.027 231 V CB -0.750 31.021 31.823 -0.086 0.000 0.646 231 V HN 0.422 nan 8.190 nan 0.000 0.447 232 N N -0.246 118.261 118.700 -0.322 0.000 2.216 232 N HA -0.069 4.671 4.740 0.000 0.000 0.183 232 N C 1.735 177.010 175.510 -0.392 0.000 1.017 232 N CA 1.077 53.823 53.050 -0.506 0.000 0.861 232 N CB -0.398 37.452 38.487 -1.060 0.000 0.986 232 N HN 0.455 nan 8.380 nan 0.000 0.428 233 L N 0.356 121.391 121.223 -0.314 0.000 1.989 233 L HA -0.159 4.181 4.340 0.000 0.000 0.211 233 L C 2.146 179.127 176.870 0.185 0.000 1.071 233 L CA 1.167 56.078 54.840 0.117 0.000 0.749 233 L CB -0.289 41.865 42.059 0.159 0.000 0.890 233 L HN 0.093 nan 8.230 nan 0.000 0.431 234 L N 0.223 121.508 121.223 0.103 0.000 2.017 234 L HA -0.273 4.067 4.340 0.000 0.000 0.208 234 L C 2.598 179.580 176.870 0.186 0.000 1.073 234 L CA 1.997 56.932 54.840 0.158 0.000 0.745 234 L CB -0.607 41.502 42.059 0.082 0.000 0.894 234 L HN 0.234 nan 8.230 nan 0.000 0.432 235 K N -0.781 119.678 120.400 0.099 0.000 2.063 235 K HA -0.197 4.123 4.320 0.000 0.000 0.208 235 K C 1.983 178.656 176.600 0.121 0.000 1.048 235 K CA 1.413 57.749 56.287 0.082 0.000 0.928 235 K CB -0.260 32.261 32.500 0.035 0.000 0.713 235 K HN 0.468 nan 8.250 nan 0.000 0.442 236 A N 1.480 124.407 122.820 0.179 0.000 1.902 236 A HA -0.200 4.120 4.320 0.000 0.000 0.217 236 A C 2.003 179.725 177.584 0.229 0.000 1.181 236 A CA 1.286 53.452 52.037 0.215 0.000 0.623 236 A CB -1.116 18.072 19.000 0.314 0.000 0.818 236 A HN 0.761 nan 8.150 nan 0.000 0.443 237 W N 0.950 122.317 121.300 0.112 0.000 2.333 237 W HA -0.205 4.455 4.660 0.000 0.000 0.316 237 W C 2.145 178.688 176.519 0.039 0.000 1.215 237 W CA 1.869 59.264 57.345 0.083 0.000 1.278 237 W CB -0.306 29.198 29.460 0.074 0.000 1.154 237 W HN 0.312 nan 8.180 nan 0.000 0.486 238 R N 0.069 120.545 120.500 -0.039 0.000 2.120 238 R HA -0.149 4.191 4.340 0.000 0.000 0.234 238 R C 1.444 177.652 176.300 -0.154 0.000 1.123 238 R CA 1.707 57.716 56.100 -0.151 0.000 0.975 238 R CB -0.490 29.813 30.300 0.005 0.000 0.866 238 R HN 0.039 nan 8.270 nan 0.000 0.446 239 D N -0.640 119.714 120.400 -0.076 0.000 2.363 239 D HA 0.031 4.671 4.640 0.000 0.000 0.226 239 D C 1.088 177.329 176.300 -0.099 0.000 1.020 239 D CA 0.969 54.932 54.000 -0.061 0.000 0.892 239 D CB 0.158 40.958 40.800 -0.001 0.000 0.900 239 D HN 0.413 nan 8.370 nan 0.000 0.531 240 G N 1.314 110.001 108.800 -0.187 0.000 2.153 240 G HA2 -0.288 3.672 3.960 0.000 0.000 0.252 240 G HA3 -0.288 3.672 3.960 0.000 0.000 0.252 240 G C 0.120 174.981 174.900 -0.066 0.000 0.994 240 G CA 0.206 45.188 45.100 -0.198 0.000 0.698 240 G HN 0.332 nan 8.290 nan 0.000 0.521 241 D N 0.618 121.024 120.400 0.009 0.000 2.563 241 D HA 0.451 5.091 4.640 0.000 0.000 0.222 241 D C 1.686 178.080 176.300 0.158 0.000 1.145 241 D CA -0.087 53.956 54.000 0.072 0.000 1.001 241 D CB 0.523 41.370 40.800 0.079 0.000 1.049 241 D HN 0.068 nan 8.370 nan 0.000 0.515 242 V N 2.765 122.782 119.914 0.173 0.000 2.427 242 V HA -0.182 3.938 4.120 0.000 0.000 0.248 242 V C 2.528 178.784 176.094 0.271 0.000 1.051 242 V CA 1.753 64.245 62.300 0.319 0.000 1.048 242 V CB -0.601 31.411 31.823 0.316 0.000 0.666 242 V HN 0.552 nan 8.190 nan 0.000 0.456 243 A N 0.199 123.111 122.820 0.153 0.000 1.933 243 A HA -0.273 4.047 4.320 0.000 0.000 0.218 243 A C 2.341 179.945 177.584 0.034 0.000 1.175 243 A CA 2.269 54.354 52.037 0.080 0.000 0.628 243 A CB -0.441 18.586 19.000 0.044 0.000 0.814 243 A HN 0.546 nan 8.150 nan 0.000 0.444 244 K N -0.392 120.044 120.400 0.060 0.000 2.103 244 K HA 0.025 4.345 4.320 0.000 0.000 0.204 244 K C 2.121 178.766 176.600 0.074 0.000 1.052 244 K CA 1.099 57.393 56.287 0.012 0.000 0.945 244 K CB -0.333 32.219 32.500 0.086 0.000 0.722 244 K HN 0.327 nan 8.250 nan 0.000 0.443 245 A N 1.129 124.103 122.820 0.256 0.000 1.908 245 A HA -0.126 4.194 4.320 0.000 0.000 0.218 245 A C 2.339 179.993 177.584 0.117 0.000 1.181 245 A CA 1.930 54.193 52.037 0.376 0.000 0.627 245 A CB -0.893 18.452 19.000 0.575 0.000 0.818 245 A HN 0.482 nan 8.150 nan 0.000 0.445 246 A N -0.601 122.175 122.820 -0.072 0.000 1.969 246 A HA 0.169 4.489 4.320 0.000 0.000 0.218 246 A C 2.355 179.798 177.584 -0.235 0.000 1.169 246 A CA 1.779 53.574 52.037 -0.403 0.000 0.635 246 A CB -1.249 17.596 19.000 -0.257 0.000 0.810 246 A HN 0.702 nan 8.150 nan 0.000 0.445 247 G N -1.206 107.476 108.800 -0.197 0.000 2.421 247 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 247 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 247 G C 1.460 176.211 174.900 -0.247 0.000 1.171 247 G CA 1.174 46.120 45.100 -0.257 0.000 0.775 247 G HN 0.614 nan 8.290 nan 0.000 0.543 248 Y N -0.238 120.043 120.300 -0.031 0.000 2.224 248 Y HA -0.123 4.427 4.550 -0.000 0.000 0.289 248 Y C 2.715 178.597 175.900 -0.030 0.000 1.146 248 Y CA 1.364 59.456 58.100 -0.014 0.000 1.182 248 Y CB -0.400 38.077 38.460 0.028 0.000 0.983 248 Y HN 0.382 nan 8.280 nan 0.000 0.524 249 H N 0.491 119.527 119.070 -0.057 0.000 2.353 249 H HA -0.204 4.352 4.556 0.000 0.000 0.300 249 H C 2.203 177.443 175.328 -0.147 0.000 1.090 249 H CA 2.134 58.081 56.048 -0.168 0.000 1.327 249 H CB -0.283 29.152 29.762 -0.546 0.000 1.383 249 H HN 0.363 nan 8.280 nan 0.000 0.508 250 Q N -0.624 118.999 119.800 -0.295 0.000 2.135 250 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 250 Q C 1.922 177.796 176.000 -0.211 0.000 0.981 250 Q CA 2.202 57.824 55.803 -0.303 0.000 0.856 250 Q CB 0.003 28.625 28.738 -0.194 0.000 0.902 250 Q HN 0.560 nan 8.270 nan 0.000 0.425 251 T N 0.859 115.345 114.554 -0.114 0.000 2.708 251 T HA -0.120 4.230 4.350 0.000 0.000 0.266 251 T C 1.550 176.212 174.700 -0.064 0.000 1.037 251 T CA 0.845 62.912 62.100 -0.055 0.000 1.146 251 T CB -0.100 68.782 68.868 0.024 0.000 0.865 251 T HN 0.154 nan 8.240 nan 0.000 0.435 252 L N 0.854 122.041 121.223 -0.060 0.000 2.131 252 L HA 0.078 4.418 4.340 0.000 0.000 0.210 252 L C 2.285 179.089 176.870 -0.109 0.000 1.092 252 L CA 1.178 55.997 54.840 -0.034 0.000 0.759 252 L CB -1.403 40.688 42.059 0.053 0.000 0.903 252 L HN 0.303 nan 8.230 nan 0.000 0.435 253 L N -1.137 119.928 121.223 -0.263 0.000 2.079 253 L HA -0.237 4.103 4.340 0.000 0.000 0.210 253 L C 2.495 179.264 176.870 -0.169 0.000 1.081 253 L CA 1.091 55.770 54.840 -0.269 0.000 0.752 253 L CB -0.233 41.595 42.059 -0.384 0.000 0.896 253 L HN 0.360 nan 8.230 nan 0.000 0.433 254 Q N -0.837 118.876 119.800 -0.145 0.000 2.339 254 Q HA 0.066 4.406 4.340 0.000 0.000 0.205 254 Q C 2.267 178.191 176.000 -0.127 0.000 0.925 254 Q CA 0.610 56.340 55.803 -0.122 0.000 0.898 254 Q CB 0.238 28.915 28.738 -0.102 0.000 1.013 254 Q HN 0.515 nan 8.270 nan 0.000 0.504 255 I N 1.659 122.167 120.570 -0.103 0.000 2.145 255 I HA -0.284 3.886 4.170 0.000 0.000 0.244 255 I C -0.754 175.150 176.117 -0.355 0.000 1.075 255 I CA 1.501 62.729 61.300 -0.121 0.000 1.332 255 I CB -1.385 36.625 38.000 0.017 0.000 1.033 255 I HN 0.113 nan 8.210 nan 0.000 0.410 256 P HA -0.168 nan 4.420 nan 0.000 0.226 256 P C 1.040 178.068 177.300 -0.453 0.000 1.146 256 P CA 1.048 63.838 63.100 -0.516 0.000 0.773 256 P CB -0.117 31.487 31.700 -0.160 0.000 0.772 257 Q N -0.301 119.313 119.800 -0.309 0.000 2.234 257 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 257 Q C 2.060 177.902 176.000 -0.264 0.000 0.980 257 Q CA 1.363 57.029 55.803 -0.227 0.000 0.869 257 Q CB -0.905 27.739 28.738 -0.156 0.000 0.912 257 Q HN 0.438 nan 8.270 nan 0.000 0.436 258 M N -1.462 117.903 119.600 -0.393 0.000 2.296 258 M HA -0.086 4.394 4.480 0.000 0.000 0.265 258 M C 0.832 176.997 176.300 -0.224 0.000 1.064 258 M CA 1.417 56.527 55.300 -0.315 0.000 1.109 258 M CB -0.414 32.002 32.600 -0.307 0.000 1.396 258 M HN 0.028 nan 8.290 nan 0.000 0.430 259 Y N 1.781 121.938 120.300 -0.237 0.000 2.509 259 Y HA 0.012 4.562 4.550 -0.000 0.000 0.293 259 Y C 2.256 177.949 175.900 -0.346 0.000 1.133 259 Y CA 0.634 58.424 58.100 -0.517 0.000 1.283 259 Y CB -1.226 36.583 38.460 -1.085 0.000 1.001 259 Y HN 0.473 nan 8.280 nan 0.000 0.555 260 Q N -0.127 119.621 119.800 -0.087 0.000 2.364 260 Q HA -0.082 4.258 4.340 0.000 0.000 0.207 260 Q C 1.861 177.869 176.000 0.013 0.000 0.970 260 Q CA 0.736 56.520 55.803 -0.031 0.000 0.888 260 Q CB -0.254 28.454 28.738 -0.049 0.000 0.951 260 Q HN 0.509 nan 8.270 nan 0.000 0.469 261 L N 0.002 121.236 121.223 0.019 0.000 2.275 261 L HA -0.060 4.281 4.340 0.000 0.000 0.215 261 L C 0.351 177.260 176.870 0.066 0.000 1.119 261 L CA 0.508 55.367 54.840 0.031 0.000 0.790 261 L CB 0.159 42.230 42.059 0.020 0.000 0.919 261 L HN 0.177 nan 8.230 nan 0.000 0.443 262 D N -2.080 118.392 120.400 0.121 0.000 2.648 262 D HA 0.285 4.925 4.640 0.000 0.000 0.244 262 D C -1.260 175.161 176.300 0.202 0.000 1.244 262 D CA -0.226 53.852 54.000 0.130 0.000 0.772 262 D CB 2.073 42.941 40.800 0.113 0.000 1.379 262 D HN -0.327 nan 8.370 nan 0.000 0.428 263 T N 2.534 117.173 114.554 0.141 0.000 2.890 263 T HA 0.587 4.937 4.350 0.000 0.000 0.295 263 T C -2.211 172.520 174.700 0.052 0.000 0.993 263 T CA -0.962 61.226 62.100 0.147 0.000 0.979 263 T CB 1.644 70.587 68.868 0.125 0.000 0.967 263 T HN 0.209 nan 8.240 nan 0.000 0.441 264 P HA 0.354 nan 4.420 nan 0.000 0.273 264 P C -0.158 177.165 177.300 0.038 0.000 1.250 264 P CA -0.678 62.404 63.100 -0.030 0.000 0.793 264 P CB 0.472 32.076 31.700 -0.160 0.000 1.011 265 F N -2.380 117.595 119.950 0.042 0.000 2.735 265 F HA 0.246 4.773 4.527 -0.000 0.000 0.304 265 F C 1.117 176.949 175.800 0.054 0.000 1.119 265 F CA -0.703 57.335 58.000 0.063 0.000 1.280 265 F CB -1.329 37.744 39.000 0.122 0.000 0.994 265 F HN -0.072 nan 8.300 nan 0.000 0.520 266 V N -0.331 119.470 119.914 -0.188 0.000 2.469 266 V HA -0.338 3.782 4.120 0.000 0.000 0.251 266 V C 2.423 178.540 176.094 0.038 0.000 1.064 266 V CA 2.061 64.314 62.300 -0.078 0.000 1.066 266 V CB -1.282 30.491 31.823 -0.083 0.000 0.667 266 V HN 0.569 nan 8.190 nan 0.000 0.461 267 N N 1.997 120.721 118.700 0.040 0.000 2.069 267 N HA -0.165 4.575 4.740 0.000 0.000 0.191 267 N C 1.629 177.184 175.510 0.075 0.000 1.031 267 N CA 2.107 55.185 53.050 0.047 0.000 0.852 267 N CB -1.398 37.102 38.487 0.023 0.000 1.018 267 N HN 0.400 nan 8.380 nan 0.000 0.423 268 V N 1.478 121.468 119.914 0.126 0.000 2.282 268 V HA -0.219 3.901 4.120 0.000 0.000 0.249 268 V C 2.495 178.634 176.094 0.075 0.000 1.057 268 V CA 1.620 63.991 62.300 0.118 0.000 1.032 268 V CB -0.630 31.333 31.823 0.232 0.000 0.645 268 V HN 0.258 nan 8.190 nan 0.000 0.447 269 I N -0.397 120.278 120.570 0.174 0.000 2.179 269 I HA -0.270 3.900 4.170 0.000 0.000 0.242 269 I C 2.534 178.729 176.117 0.130 0.000 1.088 269 I CA 1.758 63.173 61.300 0.192 0.000 1.357 269 I CB -0.485 37.690 38.000 0.291 0.000 1.051 269 I HN 0.272 nan 8.210 nan 0.000 0.409 270 K N 0.377 120.840 120.400 0.104 0.000 2.097 270 K HA -0.141 4.179 4.320 0.000 0.000 0.205 270 K C 2.019 178.649 176.600 0.051 0.000 1.050 270 K CA 1.032 57.370 56.287 0.085 0.000 0.938 270 K CB -0.155 32.394 32.500 0.081 0.000 0.718 270 K HN 0.259 nan 8.250 nan 0.000 0.442 271 E N 0.814 121.028 120.200 0.023 0.000 2.153 271 E HA -0.142 4.209 4.350 0.000 0.000 0.194 271 E C 2.007 178.581 176.600 -0.043 0.000 0.988 271 E CA 1.071 57.469 56.400 -0.003 0.000 0.811 271 E CB -0.130 29.565 29.700 -0.008 0.000 0.746 271 E HN 0.326 nan 8.360 nan 0.000 0.466 272 A N 1.001 123.747 122.820 -0.122 0.000 1.968 272 A HA -0.070 4.250 4.320 0.000 0.000 0.217 272 A C 2.281 179.840 177.584 -0.042 0.000 1.169 272 A CA 0.612 52.492 52.037 -0.263 0.000 0.638 272 A CB -0.472 18.002 19.000 -0.877 0.000 0.812 272 A HN 0.138 nan 8.150 nan 0.000 0.446 273 I N -0.468 120.148 120.570 0.077 0.000 2.226 273 I HA -0.216 3.954 4.170 0.000 0.000 0.245 273 I C 2.342 178.516 176.117 0.096 0.000 1.100 273 I CA 1.113 62.506 61.300 0.156 0.000 1.374 273 I CB -0.269 37.824 38.000 0.155 0.000 1.057 273 I HN 0.160 nan 8.210 nan 0.000 0.413 274 V N 0.464 120.413 119.914 0.059 0.000 2.261 274 V HA -0.279 3.841 4.120 0.000 0.000 0.246 274 V C 2.395 178.512 176.094 0.037 0.000 1.047 274 V CA 1.408 63.735 62.300 0.045 0.000 1.015 274 V CB -0.582 31.260 31.823 0.033 0.000 0.642 274 V HN 0.295 nan 8.190 nan 0.000 0.446 275 L N -0.217 121.018 121.223 0.020 0.000 2.081 275 L HA -0.206 4.134 4.340 0.000 0.000 0.212 275 L C 2.230 179.122 176.870 0.037 0.000 1.080 275 L CA 1.871 56.719 54.840 0.014 0.000 0.754 275 L CB -1.347 40.701 42.059 -0.018 0.000 0.893 275 L HN 0.448 nan 8.230 nan 0.000 0.433 276 C N -0.906 118.433 119.300 0.065 0.000 2.626 276 C HA 0.466 4.926 4.460 0.000 0.000 0.266 276 C C 1.770 176.809 174.990 0.082 0.000 1.317 276 C CA 0.423 59.498 59.018 0.096 0.000 1.716 276 C CB -0.948 26.893 27.740 0.169 0.000 1.819 276 C HN 0.796 nan 8.230 nan 0.000 0.578 277 G N 0.576 109.417 108.800 0.067 0.000 2.370 277 G HA2 -0.112 3.848 3.960 0.000 0.000 0.174 277 G HA3 -0.112 3.848 3.960 0.000 0.000 0.174 277 G C 0.023 174.955 174.900 0.054 0.000 1.002 277 G CA -0.229 44.904 45.100 0.055 0.000 0.730 277 G HN 0.382 nan 8.290 nan 0.000 0.497 278 R N 1.805 122.342 120.500 0.062 0.000 2.312 278 R HA 0.569 4.909 4.340 0.000 0.000 0.310 278 R C -2.628 173.704 176.300 0.052 0.000 1.064 278 R CA -2.507 53.627 56.100 0.058 0.000 0.983 278 R CB 0.888 31.229 30.300 0.069 0.000 1.139 278 R HN 0.086 nan 8.270 nan 0.000 0.536 279 P HA 0.035 nan 4.420 nan 0.000 0.265 279 P C -0.701 176.620 177.300 0.035 0.000 1.222 279 P CA 0.012 63.134 63.100 0.036 0.000 0.767 279 P CB 0.846 32.563 31.700 0.030 0.000 0.801 280 V N 0.030 119.967 119.914 0.039 0.000 3.130 280 V HA 0.504 4.624 4.120 0.000 0.000 0.310 280 V C 0.280 176.400 176.094 0.043 0.000 1.158 280 V CA -1.337 60.985 62.300 0.036 0.000 1.029 280 V CB 1.523 33.369 31.823 0.038 0.000 1.057 280 V HN 0.413 nan 8.190 nan 0.000 0.436 281 S N 1.525 117.253 115.700 0.047 0.000 2.811 281 S HA 0.006 4.476 4.470 0.000 0.000 0.325 281 S C 1.657 176.312 174.600 0.092 0.000 1.224 281 S CA 0.577 58.824 58.200 0.077 0.000 1.125 281 S CB -0.081 63.173 63.200 0.090 0.000 0.867 281 S HN 1.820 nan 8.310 nan 0.000 0.512 282 T N 2.916 117.523 114.554 0.089 0.000 3.070 282 T HA -0.238 4.112 4.350 0.000 0.000 0.270 282 T C 0.660 175.433 174.700 0.123 0.000 1.175 282 T CA 1.093 63.252 62.100 0.097 0.000 1.073 282 T CB -0.801 68.104 68.868 0.062 0.000 0.840 282 T HN 0.815 nan 8.240 nan 0.000 0.576 283 H N 1.433 120.556 119.070 0.087 0.000 3.125 283 H HA 0.354 4.910 4.556 0.000 0.000 0.310 283 H C 0.123 175.532 175.328 0.136 0.000 0.980 283 H CA 0.561 56.664 56.048 0.092 0.000 1.422 283 H CB 0.324 30.145 29.762 0.098 0.000 1.432 283 H HN 0.363 nan 8.280 nan 0.000 0.577 284 V N 3.676 123.333 119.914 -0.428 0.000 2.815 284 V HA 0.450 4.570 4.120 0.000 0.000 0.314 284 V C -0.129 175.648 176.094 -0.528 0.000 1.064 284 V CA -1.291 60.836 62.300 -0.289 0.000 0.952 284 V CB 1.933 33.672 31.823 -0.140 0.000 1.020 284 V HN 0.618 nan 8.190 nan 0.000 0.439 285 L N 3.127 124.139 121.223 -0.352 0.000 2.350 285 L HA 0.483 4.823 4.340 0.000 0.000 0.275 285 L C -2.152 174.582 176.870 -0.226 0.000 1.099 285 L CA -1.689 52.955 54.840 -0.327 0.000 0.808 285 L CB 1.185 43.018 42.059 -0.377 0.000 1.149 285 L HN 0.461 nan 8.230 nan 0.000 0.442 286 P HA 0.045 nan 4.420 nan 0.000 0.266 286 P C -2.092 175.130 177.300 -0.129 0.000 1.195 286 P CA -0.883 62.139 63.100 -0.130 0.000 0.768 286 P CB -0.056 31.587 31.700 -0.095 0.000 0.838 287 P HA 0.137 nan 4.420 nan 0.000 0.257 287 P C 0.165 177.408 177.300 -0.095 0.000 1.281 287 P CA 0.088 63.130 63.100 -0.096 0.000 0.826 287 P CB 0.176 31.825 31.700 -0.086 0.000 1.237 288 A N 1.018 123.770 122.820 -0.114 0.000 2.386 288 A HA 0.475 4.795 4.320 0.000 0.000 0.246 288 A C 0.615 178.135 177.584 -0.106 0.000 1.089 288 A CA 0.285 52.260 52.037 -0.103 0.000 0.790 288 A CB -0.045 18.885 19.000 -0.116 0.000 1.042 288 A HN 0.364 nan 8.150 nan 0.000 0.497 289 S N -0.169 115.482 115.700 -0.082 0.000 2.618 289 S HA 0.770 5.240 4.470 0.000 0.000 0.277 289 S C -3.260 171.303 174.600 -0.062 0.000 1.138 289 S CA -1.501 56.651 58.200 -0.080 0.000 0.844 289 S CB 1.288 64.457 63.200 -0.051 0.000 1.127 289 S HN 0.527 nan 8.310 nan 0.000 0.474 290 P HA 0.109 nan 4.420 nan 0.000 0.264 290 P C -0.621 176.674 177.300 -0.009 0.000 1.179 290 P CA -0.221 62.863 63.100 -0.027 0.000 0.763 290 P CB 0.068 31.761 31.700 -0.012 0.000 0.806 291 L N 4.098 125.323 121.223 0.003 0.000 2.360 291 L HA 0.131 4.471 4.340 0.000 0.000 0.276 291 L C 0.612 177.486 176.870 0.007 0.000 1.121 291 L CA -0.024 54.822 54.840 0.011 0.000 0.845 291 L CB -0.343 41.727 42.059 0.018 0.000 1.143 291 L HN 0.366 nan 8.230 nan 0.000 0.452 292 D N 3.125 123.528 120.400 0.005 0.000 2.363 292 D HA -0.019 4.621 4.640 0.000 0.000 0.240 292 D C 0.715 177.017 176.300 0.002 0.000 1.236 292 D CA -0.139 53.863 54.000 0.003 0.000 0.927 292 D CB 0.546 41.347 40.800 0.002 0.000 1.150 292 D HN 0.485 nan 8.370 nan 0.000 0.458 293 E N 0.302 120.503 120.200 0.001 0.000 2.038 293 E HA -0.100 4.250 4.350 0.000 0.000 0.195 293 E C -0.531 176.067 176.600 -0.003 0.000 1.000 293 E CA 1.341 57.741 56.400 0.000 0.000 0.803 293 E CB -1.817 27.883 29.700 0.001 0.000 0.750 293 E HN 0.511 nan 8.360 nan 0.000 0.448 294 P HA -0.147 nan 4.420 nan 0.000 0.216 294 P C 1.379 178.674 177.300 -0.008 0.000 1.157 294 P CA 1.592 64.689 63.100 -0.006 0.000 0.880 294 P CB -0.108 31.589 31.700 -0.005 0.000 0.791 295 R N -0.490 120.007 120.500 -0.005 0.000 2.115 295 R HA -0.031 4.309 4.340 0.000 0.000 0.226 295 R C 2.266 178.559 176.300 -0.012 0.000 1.100 295 R CA 1.138 57.234 56.100 -0.007 0.000 0.980 295 R CB -0.290 30.011 30.300 0.002 0.000 0.875 295 R HN 0.207 nan 8.270 nan 0.000 0.445 296 K N 0.213 120.607 120.400 -0.009 0.000 2.057 296 K HA -0.101 4.219 4.320 0.000 0.000 0.207 296 K C 2.111 178.700 176.600 -0.019 0.000 1.049 296 K CA 1.420 57.699 56.287 -0.014 0.000 0.931 296 K CB -0.127 32.369 32.500 -0.007 0.000 0.714 296 K HN 0.134 nan 8.250 nan 0.000 0.440 297 A N 1.266 124.077 122.820 -0.015 0.000 1.902 297 A HA -0.269 4.051 4.320 0.000 0.000 0.217 297 A C 2.132 179.703 177.584 -0.023 0.000 1.181 297 A CA 1.579 53.606 52.037 -0.016 0.000 0.623 297 A CB -0.564 18.429 19.000 -0.012 0.000 0.818 297 A HN 0.354 nan 8.150 nan 0.000 0.443 298 Q N -1.049 118.737 119.800 -0.024 0.000 2.061 298 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 298 Q C 2.022 177.995 176.000 -0.044 0.000 0.984 298 Q CA 1.753 57.537 55.803 -0.032 0.000 0.846 298 Q CB -0.258 28.462 28.738 -0.030 0.000 0.902 298 Q HN 0.571 nan 8.270 nan 0.000 0.421 299 L N 1.244 122.438 121.223 -0.049 0.000 2.012 299 L HA -0.214 4.126 4.340 0.000 0.000 0.210 299 L C 2.265 179.093 176.870 -0.071 0.000 1.073 299 L CA 2.094 56.889 54.840 -0.074 0.000 0.748 299 L CB -0.593 41.419 42.059 -0.078 0.000 0.891 299 L HN 0.128 nan 8.230 nan 0.000 0.431 300 K N -1.073 119.297 120.400 -0.050 0.000 2.032 300 K HA -0.231 4.089 4.320 0.000 0.000 0.209 300 K C 2.031 178.613 176.600 -0.030 0.000 1.048 300 K CA 2.245 58.510 56.287 -0.036 0.000 0.927 300 K CB -0.389 32.098 32.500 -0.023 0.000 0.712 300 K HN 0.665 nan 8.250 nan 0.000 0.441 301 T N -0.459 114.077 114.554 -0.030 0.000 2.867 301 T HA -0.106 4.244 4.350 0.000 0.000 0.268 301 T C 2.049 176.730 174.700 -0.032 0.000 1.057 301 T CA 1.061 63.145 62.100 -0.026 0.000 1.136 301 T CB -0.343 68.510 68.868 -0.025 0.000 0.874 301 T HN 0.190 nan 8.240 nan 0.000 0.466 302 L N 0.275 121.471 121.223 -0.046 0.000 1.994 302 L HA -0.004 4.336 4.340 0.000 0.000 0.208 302 L C 2.850 179.698 176.870 -0.038 0.000 1.071 302 L CA 1.427 56.235 54.840 -0.054 0.000 0.745 302 L CB -0.596 41.413 42.059 -0.082 0.000 0.892 302 L HN 0.273 nan 8.230 nan 0.000 0.431 303 L N -0.863 120.338 121.223 -0.036 0.000 2.083 303 L HA -0.257 4.083 4.340 0.000 0.000 0.209 303 L C 2.666 179.542 176.870 0.010 0.000 1.083 303 L CA 1.257 56.096 54.840 -0.002 0.000 0.752 303 L CB -0.592 41.460 42.059 -0.011 0.000 0.899 303 L HN 0.329 nan 8.230 nan 0.000 0.433 304 Q N -0.603 119.196 119.800 -0.002 0.000 2.135 304 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 304 Q C 2.220 178.221 176.000 0.001 0.000 0.981 304 Q CA 1.856 57.660 55.803 0.002 0.000 0.856 304 Q CB -0.098 28.638 28.738 -0.003 0.000 0.902 304 Q HN 0.548 nan 8.270 nan 0.000 0.425 305 Q N 0.003 119.799 119.800 -0.006 0.000 2.394 305 Q HA 0.027 4.367 4.340 0.000 0.000 0.218 305 Q C 1.520 177.514 176.000 -0.011 0.000 0.907 305 Q CA 0.106 55.901 55.803 -0.013 0.000 0.919 305 Q CB 0.483 29.207 28.738 -0.023 0.000 1.051 305 Q HN 0.361 nan 8.270 nan 0.000 0.538 306 L N 1.412 122.633 121.223 -0.003 0.000 2.612 306 L HA 0.131 4.471 4.340 0.000 0.000 0.230 306 L C -0.002 176.884 176.870 0.026 0.000 1.140 306 L CA 0.205 55.050 54.840 0.007 0.000 0.896 306 L CB 0.035 42.103 42.059 0.016 0.000 1.065 306 L HN 0.140 nan 8.230 nan 0.000 0.447 307 K N -0.571 119.843 120.400 0.024 0.000 3.077 307 K HA -0.218 4.102 4.320 0.000 0.000 0.264 307 K C 0.606 177.237 176.600 0.052 0.000 1.008 307 K CA 0.195 56.501 56.287 0.032 0.000 0.740 307 K CB -1.423 31.094 32.500 0.028 0.000 1.273 307 K HN 0.182 nan 8.250 nan 0.000 0.477 308 L N -0.772 120.489 121.223 0.064 0.000 2.529 308 L HA 0.070 4.410 4.340 0.000 0.000 0.223 308 L C 1.236 178.159 176.870 0.089 0.000 1.113 308 L CA 0.956 55.854 54.840 0.097 0.000 0.861 308 L CB -0.009 42.139 42.059 0.148 0.000 1.012 308 L HN 0.682 nan 8.230 nan 0.000 0.461 309 C N 0.000 119.336 119.300 0.060 0.000 2.653 309 C HA 0.000 4.460 4.460 0.000 0.000 0.325 309 C CA 0.000 59.047 59.018 0.048 0.000 1.963 309 C CB 0.000 27.767 27.740 0.044 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568