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 1r8q_1_A DATA FIRST_RESID 2 DATA SEQUENCE GNIFANLFKG LFGKKEMRIL MVGLDAAGKT TILYKLKLGE IVTTIPTIGF DATA SEQUENCE NVETVEYKNI SFTVWDVGGQ DKIRPLWRHY FQNTQGLIFV VDSNDRERVN DATA SEQUENCE EAREELMRML AEDELRDAVL LVFANKQDLP NAMNAAEITD KLGLHSLRHR DATA SEQUENCE NWYIQATCAT SGDGLYEGLD WLSNQLRNQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.875 174.900 -0.042 0.000 0.946 2 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 3 N N 2.350 121.030 118.700 -0.033 0.000 2.394 3 N HA -0.028 4.709 4.740 -0.005 0.000 0.277 3 N C 2.036 177.474 175.510 -0.119 0.000 1.346 3 N CA 0.165 53.183 53.050 -0.052 0.000 0.910 3 N CB 0.329 38.800 38.487 -0.027 0.000 1.201 3 N HN 0.582 nan 8.380 nan 0.000 0.488 4 I N 1.656 122.104 120.570 -0.204 0.000 2.208 4 I HA -0.262 3.905 4.170 -0.005 0.000 0.245 4 I C 1.358 177.372 176.117 -0.173 0.000 1.097 4 I CA 1.299 62.454 61.300 -0.242 0.000 1.363 4 I CB -0.476 37.262 38.000 -0.436 0.000 1.051 4 I HN 0.209 nan 8.210 nan 0.000 0.413 5 F N 1.912 121.903 119.950 0.067 0.000 2.113 5 F HA 0.003 4.527 4.527 -0.005 0.000 0.297 5 F C 2.811 178.561 175.800 -0.082 0.000 1.103 5 F CA 1.146 59.188 58.000 0.072 0.000 1.248 5 F CB -1.212 37.890 39.000 0.170 0.000 0.999 5 F HN 0.058 nan 8.300 nan 0.000 0.475 6 A N 0.456 123.042 122.820 -0.389 0.000 1.940 6 A HA -0.201 4.116 4.320 -0.005 0.000 0.219 6 A C 2.050 179.612 177.584 -0.036 0.000 1.176 6 A CA 1.875 53.569 52.037 -0.572 0.000 0.631 6 A CB -0.835 17.713 19.000 -0.752 0.000 0.814 6 A HN 0.357 nan 8.150 nan 0.000 0.446 7 N N 0.215 118.890 118.700 -0.042 0.000 2.289 7 N HA -0.081 4.656 4.740 -0.005 0.000 0.184 7 N C 1.498 176.995 175.510 -0.020 0.000 1.016 7 N CA 0.928 53.975 53.050 -0.005 0.000 0.872 7 N CB -0.513 37.966 38.487 -0.012 0.000 0.973 7 N HN 0.539 nan 8.380 nan 0.000 0.433 8 L N -0.720 120.456 121.223 -0.079 0.000 2.127 8 L HA -0.120 4.217 4.340 -0.005 0.000 0.211 8 L C 0.822 177.410 176.870 -0.471 0.000 1.089 8 L CA 1.125 55.763 54.840 -0.337 0.000 0.757 8 L CB -0.285 41.409 42.059 -0.608 0.000 0.899 8 L HN 0.084 nan 8.230 nan 0.000 0.434 9 F N -0.554 119.432 119.950 0.061 0.000 2.639 9 F HA 0.069 4.593 4.527 -0.005 0.000 0.302 9 F C 2.018 177.854 175.800 0.061 0.000 1.097 9 F CA -0.320 57.730 58.000 0.083 0.000 1.294 9 F CB -0.224 38.878 39.000 0.170 0.000 1.027 9 F HN 0.011 nan 8.300 nan 0.000 0.550 10 K N 0.553 121.031 120.400 0.129 0.000 2.103 10 K HA -0.049 4.268 4.320 -0.005 0.000 0.207 10 K C 1.182 177.835 176.600 0.089 0.000 1.048 10 K CA 1.497 57.842 56.287 0.097 0.000 0.930 10 K CB -0.447 32.082 32.500 0.048 0.000 0.716 10 K HN 0.256 nan 8.250 nan 0.000 0.444 11 G N 1.273 110.118 108.800 0.076 0.000 3.565 11 G HA2 0.421 4.378 3.960 -0.005 0.000 0.346 11 G HA3 0.421 4.378 3.960 -0.005 0.000 0.346 11 G C 0.209 175.170 174.900 0.102 0.000 1.363 11 G CA -0.608 44.541 45.100 0.082 0.000 1.134 11 G HN 0.101 nan 8.290 nan 0.000 0.471 12 L N 0.833 122.136 121.223 0.135 0.000 2.121 12 L HA 0.468 4.805 4.340 -0.005 0.000 0.200 12 L C 1.053 178.063 176.870 0.235 0.000 1.077 12 L CA 0.744 55.675 54.840 0.153 0.000 0.766 12 L CB 0.169 42.319 42.059 0.152 0.000 0.931 12 L HN 0.562 nan 8.230 nan 0.000 0.452 13 F N -0.599 119.367 119.950 0.026 0.000 2.824 13 F HA 0.108 4.632 4.527 -0.006 0.000 0.416 13 F C 0.532 176.342 175.800 0.016 0.000 0.792 13 F CA 0.114 58.123 58.000 0.016 0.000 1.393 13 F CB -1.147 37.856 39.000 0.006 0.000 2.873 13 F HN 0.050 nan 8.300 nan 0.000 0.409 14 G N 2.993 111.655 108.800 -0.229 0.000 2.449 14 G HA2 -0.412 3.545 3.960 -0.005 0.000 0.304 14 G HA3 -0.412 3.545 3.960 -0.005 0.000 0.304 14 G C 1.079 175.818 174.900 -0.269 0.000 0.962 14 G CA 0.949 45.890 45.100 -0.265 0.000 0.943 14 G HN 0.674 nan 8.290 nan 0.000 0.514 15 K N 0.174 120.516 120.400 -0.097 0.000 2.288 15 K HA 0.013 4.330 4.320 -0.005 0.000 0.201 15 K C 1.101 177.726 176.600 0.043 0.000 1.048 15 K CA 1.433 57.760 56.287 0.066 0.000 0.956 15 K CB -0.093 32.533 32.500 0.211 0.000 0.746 15 K HN 0.871 nan 8.250 nan 0.000 0.461 16 K N -0.644 119.753 120.400 -0.004 0.000 7.595 16 K HA -0.034 4.283 4.320 -0.005 0.000 0.920 16 K C -1.684 174.909 176.600 -0.012 0.000 1.159 16 K CA -0.453 55.833 56.287 -0.002 0.000 0.868 16 K CB -0.605 31.905 32.500 0.017 0.000 1.210 16 K HN -0.158 nan 8.250 nan 0.000 0.474 17 E N 2.280 122.467 120.200 -0.021 0.000 2.452 17 E HA 0.108 4.455 4.350 -0.005 0.000 0.261 17 E C -0.393 176.176 176.600 -0.053 0.000 0.987 17 E CA 0.699 57.077 56.400 -0.036 0.000 0.926 17 E CB 0.580 30.261 29.700 -0.032 0.000 0.934 17 E HN 0.376 nan 8.360 nan 0.000 0.452 18 M N 3.605 123.152 119.600 -0.089 0.000 2.436 18 M HA 0.455 4.932 4.480 -0.005 0.000 0.331 18 M C -0.314 175.863 176.300 -0.204 0.000 1.135 18 M CA -0.503 54.719 55.300 -0.129 0.000 0.987 18 M CB 1.926 34.448 32.600 -0.130 0.000 1.687 18 M HN 0.258 nan 8.290 nan 0.000 0.445 19 R N 2.624 123.010 120.500 -0.191 0.000 2.561 19 R HA 0.692 5.029 4.340 -0.005 0.000 0.297 19 R C -1.332 174.824 176.300 -0.240 0.000 0.969 19 R CA -0.790 55.184 56.100 -0.211 0.000 0.879 19 R CB 2.224 32.456 30.300 -0.113 0.000 1.178 19 R HN 0.528 nan 8.270 nan 0.000 0.445 20 I N 4.382 124.758 120.570 -0.324 0.000 2.465 20 I HA 0.402 4.569 4.170 -0.005 0.000 0.291 20 I C -0.164 175.874 176.117 -0.131 0.000 1.014 20 I CA -0.723 60.421 61.300 -0.260 0.000 1.093 20 I CB 1.719 39.449 38.000 -0.450 0.000 1.267 20 I HN 0.494 nan 8.210 nan 0.000 0.431 21 L N 5.745 126.920 121.223 -0.080 0.000 2.331 21 L HA 0.589 4.926 4.340 -0.005 0.000 0.275 21 L C -0.212 176.671 176.870 0.023 0.000 1.022 21 L CA -0.561 54.259 54.840 -0.033 0.000 0.812 21 L CB 2.197 44.168 42.059 -0.146 0.000 1.257 21 L HN 0.527 nan 8.230 nan 0.000 0.435 22 M N 3.452 123.091 119.600 0.065 0.000 2.181 22 M HA 0.604 5.081 4.480 -0.005 0.000 0.323 22 M C -1.795 174.525 176.300 0.034 0.000 1.004 22 M CA -0.426 54.910 55.300 0.060 0.000 0.941 22 M CB 1.710 34.354 32.600 0.073 0.000 1.579 22 M HN 0.336 nan 8.290 nan 0.000 0.427 23 V N 3.426 123.336 119.914 -0.006 0.000 2.962 23 V HA 1.024 5.141 4.120 -0.005 0.000 0.313 23 V C -0.067 175.846 176.094 -0.301 0.000 1.099 23 V CA -0.356 61.927 62.300 -0.028 0.000 0.971 23 V CB 2.343 34.236 31.823 0.115 0.000 1.028 23 V HN 1.030 nan 8.190 nan 0.000 0.430 24 G N 1.780 110.399 108.800 -0.302 0.000 2.377 24 G HA2 0.412 4.369 3.960 -0.005 0.000 0.297 24 G HA3 0.412 4.369 3.960 -0.005 0.000 0.297 24 G C -1.551 173.235 174.900 -0.190 0.000 1.547 24 G CA -0.962 43.826 45.100 -0.520 0.000 0.833 24 G HN 0.652 nan 8.290 nan 0.000 0.583 25 L N 0.791 121.938 121.223 -0.127 0.000 2.479 25 L HA 0.187 4.524 4.340 -0.005 0.000 0.270 25 L C 0.372 177.215 176.870 -0.045 0.000 1.236 25 L CA -0.618 54.207 54.840 -0.025 0.000 0.823 25 L CB 0.205 42.273 42.059 0.014 0.000 1.098 25 L HN 0.438 nan 8.230 nan 0.000 0.500 26 D N 1.270 121.659 120.400 -0.018 0.000 2.525 26 D HA 0.139 4.776 4.640 -0.005 0.000 0.235 26 D C 0.893 177.176 176.300 -0.029 0.000 1.137 26 D CA 1.255 55.240 54.000 -0.025 0.000 0.868 26 D CB 0.794 41.589 40.800 -0.008 0.000 1.180 26 D HN 0.777 nan 8.370 nan 0.000 0.465 27 A N 1.758 124.555 122.820 -0.038 0.000 3.201 27 A HA -0.253 4.064 4.320 -0.005 0.000 0.260 27 A C 1.734 179.293 177.584 -0.043 0.000 1.222 27 A CA 1.463 53.480 52.037 -0.035 0.000 1.124 27 A CB -1.874 17.115 19.000 -0.019 0.000 1.155 27 A HN 0.719 nan 8.150 nan 0.000 0.924 28 A N -1.361 121.421 122.820 -0.063 0.000 2.014 28 A HA 0.454 4.771 4.320 -0.005 0.000 0.218 28 A C 2.524 180.066 177.584 -0.070 0.000 1.163 28 A CA 2.193 54.187 52.037 -0.072 0.000 0.652 28 A CB -0.463 18.463 19.000 -0.123 0.000 0.808 28 A HN 2.718 nan 8.150 nan 0.000 0.449 29 G N -1.476 107.275 108.800 -0.081 0.000 2.200 29 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.145 29 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.145 29 G C 0.757 175.587 174.900 -0.116 0.000 1.021 29 G CA 0.419 45.466 45.100 -0.088 0.000 0.720 29 G HN 0.398 nan 8.290 nan 0.000 0.494 30 K N 0.012 120.339 120.400 -0.122 0.000 2.002 30 K HA -0.040 4.277 4.320 -0.005 0.000 0.209 30 K C 2.520 179.006 176.600 -0.191 0.000 1.048 30 K CA 1.854 58.063 56.287 -0.130 0.000 0.930 30 K CB -0.323 32.107 32.500 -0.116 0.000 0.714 30 K HN 0.242 nan 8.250 nan 0.000 0.438 31 T N 0.900 115.312 114.554 -0.236 0.000 2.720 31 T HA -0.136 4.211 4.350 -0.005 0.000 0.268 31 T C 1.928 176.280 174.700 -0.580 0.000 1.037 31 T CA 1.823 63.669 62.100 -0.422 0.000 1.144 31 T CB -0.369 68.266 68.868 -0.388 0.000 0.864 31 T HN 0.294 nan 8.240 nan 0.000 0.444 32 T N 2.056 116.425 114.554 -0.309 0.000 2.746 32 T HA 0.019 4.366 4.350 -0.005 0.000 0.267 32 T C 1.968 176.595 174.700 -0.122 0.000 1.039 32 T CA 0.934 62.949 62.100 -0.141 0.000 1.142 32 T CB -0.404 68.430 68.868 -0.056 0.000 0.866 32 T HN 0.340 nan 8.240 nan 0.000 0.444 33 I N 0.860 121.327 120.570 -0.171 0.000 2.163 33 I HA -0.151 4.016 4.170 -0.005 0.000 0.243 33 I C 2.330 178.333 176.117 -0.190 0.000 1.085 33 I CA 1.162 62.345 61.300 -0.195 0.000 1.347 33 I CB -0.415 37.458 38.000 -0.212 0.000 1.044 33 I HN 0.204 nan 8.210 nan 0.000 0.408 34 L N -0.584 120.514 121.223 -0.207 0.000 2.131 34 L HA -0.244 4.093 4.340 -0.005 0.000 0.210 34 L C 2.712 179.561 176.870 -0.036 0.000 1.092 34 L CA 1.591 56.330 54.840 -0.169 0.000 0.759 34 L CB -0.826 41.114 42.059 -0.200 0.000 0.903 34 L HN 0.272 nan 8.230 nan 0.000 0.435 35 Y N 0.722 120.990 120.300 -0.052 0.000 2.224 35 Y HA -0.202 4.345 4.550 -0.005 0.000 0.289 35 Y C 2.624 178.524 175.900 -0.001 0.000 1.146 35 Y CA 0.718 58.807 58.100 -0.019 0.000 1.182 35 Y CB -0.499 37.951 38.460 -0.016 0.000 0.983 35 Y HN 0.098 nan 8.280 nan 0.000 0.524 36 K N 0.133 120.608 120.400 0.125 0.000 2.097 36 K HA -0.037 4.280 4.320 -0.005 0.000 0.205 36 K C 2.124 178.784 176.600 0.101 0.000 1.050 36 K CA 0.840 57.187 56.287 0.101 0.000 0.938 36 K CB -0.820 31.692 32.500 0.020 0.000 0.718 36 K HN 0.355 nan 8.250 nan 0.000 0.442 37 L N 0.952 122.135 121.223 -0.067 0.000 2.291 37 L HA -0.076 4.261 4.340 -0.005 0.000 0.214 37 L C 1.823 178.829 176.870 0.227 0.000 1.120 37 L CA 0.956 55.774 54.840 -0.037 0.000 0.799 37 L CB -0.236 41.670 42.059 -0.255 0.000 0.925 37 L HN 0.103 nan 8.230 nan 0.000 0.446 38 K N 0.328 120.832 120.400 0.174 0.000 2.404 38 K HA 0.191 4.508 4.320 -0.005 0.000 0.194 38 K C 0.664 177.378 176.600 0.190 0.000 1.023 38 K CA -0.081 56.324 56.287 0.196 0.000 1.094 38 K CB 0.585 33.177 32.500 0.153 0.000 0.841 38 K HN 0.186 nan 8.250 nan 0.000 0.523 39 L N 0.248 121.596 121.223 0.207 0.000 4.040 39 L HA -0.276 4.061 4.340 -0.005 0.000 0.410 39 L C 0.711 177.641 176.870 0.101 0.000 1.187 39 L CA 0.526 55.467 54.840 0.169 0.000 0.956 39 L CB -2.278 39.872 42.059 0.150 0.000 2.022 39 L HN 0.571 nan 8.230 nan 0.000 0.897 40 G N -0.820 108.033 108.800 0.087 0.000 2.162 40 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.260 40 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.260 40 G C 0.164 175.059 174.900 -0.007 0.000 0.976 40 G CA 0.522 45.628 45.100 0.009 0.000 0.655 40 G HN 0.543 nan 8.290 nan 0.000 0.533 41 E N 0.612 120.834 120.200 0.037 0.000 2.259 41 E HA 0.461 4.808 4.350 -0.005 0.000 0.281 41 E C 0.929 177.543 176.600 0.022 0.000 1.037 41 E CA -0.394 56.024 56.400 0.030 0.000 0.854 41 E CB 0.362 30.094 29.700 0.053 0.000 1.051 41 E HN 0.628 nan 8.360 nan 0.000 0.409 42 I N 0.914 121.484 120.570 0.001 0.000 2.607 42 I HA 0.557 4.724 4.170 -0.005 0.000 0.305 42 I C -0.387 175.738 176.117 0.013 0.000 0.995 42 I CA -1.043 60.258 61.300 0.001 0.000 1.148 42 I CB 1.651 39.635 38.000 -0.027 0.000 1.323 42 I HN 0.058 nan 8.210 nan 0.000 0.461 43 V N 0.435 120.361 119.914 0.019 0.000 2.962 43 V HA 0.537 4.654 4.120 -0.005 0.000 0.313 43 V C -0.024 176.080 176.094 0.016 0.000 1.099 43 V CA -0.630 61.682 62.300 0.019 0.000 0.971 43 V CB 1.416 33.255 31.823 0.026 0.000 1.028 43 V HN 0.825 nan 8.190 nan 0.000 0.430 44 T N 2.373 116.934 114.554 0.012 0.000 2.737 44 T HA 0.411 4.758 4.350 -0.005 0.000 0.296 44 T C 0.221 174.930 174.700 0.014 0.000 0.922 44 T CA 0.064 62.171 62.100 0.011 0.000 1.079 44 T CB 0.344 69.217 68.868 0.007 0.000 0.892 44 T HN 0.878 nan 8.240 nan 0.000 0.514 45 T N 4.412 118.975 114.554 0.016 0.000 2.795 45 T HA 0.463 4.810 4.350 -0.005 0.000 0.282 45 T C 0.951 175.659 174.700 0.013 0.000 0.980 45 T CA -0.800 61.310 62.100 0.017 0.000 1.012 45 T CB 0.390 69.271 68.868 0.021 0.000 0.936 45 T HN 0.617 nan 8.240 nan 0.000 0.457 46 I N 1.724 122.302 120.570 0.012 0.000 2.752 46 I HA 0.270 4.437 4.170 -0.005 0.000 0.289 46 I C -2.286 173.836 176.117 0.009 0.000 1.197 46 I CA -1.550 59.757 61.300 0.010 0.000 1.432 46 I CB -0.664 37.342 38.000 0.011 0.000 1.359 46 I HN 0.327 nan 8.210 nan 0.000 0.571 47 P HA 0.321 nan 4.420 nan 0.000 0.274 47 P C -0.787 176.514 177.300 0.002 0.000 1.231 47 P CA -0.282 62.819 63.100 0.002 0.000 0.790 47 P CB 0.903 32.602 31.700 -0.002 0.000 0.951 48 T N 2.037 116.591 114.554 -0.001 0.000 2.916 48 T HA 0.373 4.720 4.350 -0.005 0.000 0.298 48 T C -0.135 174.557 174.700 -0.014 0.000 1.031 48 T CA -0.497 61.604 62.100 0.000 0.000 0.993 48 T CB 0.723 69.598 68.868 0.011 0.000 1.045 48 T HN 0.141 nan 8.240 nan 0.000 0.454 49 I N 3.426 123.985 120.570 -0.018 0.000 2.533 49 I HA 0.528 4.695 4.170 -0.005 0.000 0.284 49 I C 1.221 177.304 176.117 -0.057 0.000 1.109 49 I CA 0.961 62.236 61.300 -0.042 0.000 1.412 49 I CB -0.136 37.841 38.000 -0.037 0.000 1.396 49 I HN 1.040 nan 8.210 nan 0.000 0.543 50 G N 6.688 115.415 108.800 -0.120 0.000 2.247 50 G HA2 -0.019 3.938 3.960 -0.005 0.000 0.229 50 G HA3 -0.019 3.938 3.960 -0.005 0.000 0.229 50 G C -0.930 173.799 174.900 -0.284 0.000 1.345 50 G CA -0.971 43.997 45.100 -0.221 0.000 1.100 50 G HN 0.257 nan 8.290 nan 0.000 0.473 51 F N 1.909 121.806 119.950 -0.088 0.000 2.459 51 F HA 0.381 4.905 4.527 -0.005 0.000 0.346 51 F C 1.118 176.845 175.800 -0.121 0.000 1.128 51 F CA -0.534 57.389 58.000 -0.129 0.000 1.268 51 F CB 0.526 39.403 39.000 -0.205 0.000 1.161 51 F HN 0.176 nan 8.300 nan 0.000 0.583 52 N N 1.399 120.124 118.700 0.040 0.000 2.483 52 N HA 0.174 4.911 4.740 -0.005 0.000 0.264 52 N C -0.798 174.696 175.510 -0.028 0.000 1.197 52 N CA 0.010 53.055 53.050 -0.008 0.000 0.927 52 N CB 1.121 39.590 38.487 -0.030 0.000 1.065 52 N HN 0.231 nan 8.380 nan 0.000 0.461 53 V N 2.487 122.382 119.914 -0.031 0.000 2.448 53 V HA 0.289 4.406 4.120 -0.005 0.000 0.295 53 V C -0.098 175.970 176.094 -0.043 0.000 1.025 53 V CA -0.649 61.617 62.300 -0.056 0.000 0.859 53 V CB 1.547 33.347 31.823 -0.038 0.000 0.988 53 V HN 0.542 nan 8.190 nan 0.000 0.431 54 E N 2.757 122.922 120.200 -0.058 0.000 2.182 54 E HA 0.635 4.982 4.350 -0.005 0.000 0.258 54 E C -0.916 175.662 176.600 -0.036 0.000 0.879 54 E CA -0.371 55.998 56.400 -0.050 0.000 0.754 54 E CB 2.182 31.830 29.700 -0.087 0.000 1.162 54 E HN 0.650 nan 8.360 nan 0.000 0.419 55 T N 1.269 115.812 114.554 -0.018 0.000 2.900 55 T HA 0.428 4.775 4.350 -0.005 0.000 0.303 55 T C -1.525 173.168 174.700 -0.010 0.000 1.142 55 T CA -0.589 61.507 62.100 -0.007 0.000 1.007 55 T CB 2.162 71.028 68.868 -0.004 0.000 1.156 55 T HN 0.196 nan 8.240 nan 0.000 0.490 56 V N 2.360 122.261 119.914 -0.022 0.000 2.638 56 V HA 0.600 4.717 4.120 -0.005 0.000 0.306 56 V C -1.456 174.557 176.094 -0.136 0.000 1.052 56 V CA -0.572 61.681 62.300 -0.079 0.000 0.885 56 V CB 1.859 33.590 31.823 -0.154 0.000 0.999 56 V HN 0.932 nan 8.190 nan 0.000 0.424 57 E N 5.640 125.775 120.200 -0.108 0.000 2.165 57 E HA 0.374 4.721 4.350 -0.005 0.000 0.266 57 E C -1.141 175.472 176.600 0.021 0.000 0.889 57 E CA -0.523 55.828 56.400 -0.083 0.000 0.756 57 E CB 1.702 31.399 29.700 -0.005 0.000 1.131 57 E HN 0.752 nan 8.360 nan 0.000 0.411 58 Y N 1.683 122.038 120.300 0.092 0.000 2.449 58 Y HA 0.174 4.721 4.550 -0.005 0.000 0.254 58 Y C -0.369 175.567 175.900 0.060 0.000 1.140 58 Y CA -0.860 57.300 58.100 0.100 0.000 1.272 58 Y CB -0.069 38.480 38.460 0.148 0.000 1.114 58 Y HN 0.457 nan 8.280 nan 0.000 0.525 59 K N 0.674 121.158 120.400 0.140 0.000 6.365 59 K HA -0.228 4.089 4.320 -0.005 0.000 0.786 59 K C 0.352 176.999 176.600 0.078 0.000 2.401 59 K CA 0.514 56.853 56.287 0.087 0.000 1.752 59 K CB -1.098 31.462 32.500 0.100 0.000 2.498 59 K HN 0.163 nan 8.250 nan 0.000 0.213 60 N N -0.426 118.292 118.700 0.029 0.000 2.927 60 N HA -0.238 4.499 4.740 -0.005 0.000 0.220 60 N C -0.308 175.181 175.510 -0.036 0.000 0.845 60 N CA 2.293 55.351 53.050 0.014 0.000 1.089 60 N CB -0.279 38.239 38.487 0.052 0.000 0.994 60 N HN 0.626 nan 8.380 nan 0.000 0.616 61 I N 0.566 121.097 120.570 -0.065 0.000 2.692 61 I HA 0.348 4.515 4.170 -0.005 0.000 0.293 61 I C -0.889 175.030 176.117 -0.331 0.000 1.200 61 I CA -0.404 60.735 61.300 -0.269 0.000 1.036 61 I CB 1.914 39.630 38.000 -0.472 0.000 1.258 61 I HN 0.182 nan 8.210 nan 0.000 0.421 62 S N 5.551 120.985 115.700 -0.443 0.000 2.542 62 S HA 0.728 5.195 4.470 -0.005 0.000 0.293 62 S C -1.244 173.013 174.600 -0.573 0.000 1.089 62 S CA -0.544 57.438 58.200 -0.364 0.000 0.961 62 S CB 1.542 64.635 63.200 -0.177 0.000 1.062 62 S HN 0.395 nan 8.310 nan 0.000 0.483 63 F N 0.840 120.654 119.950 -0.227 0.000 2.477 63 F HA 0.568 5.093 4.527 -0.004 0.000 0.335 63 F C 0.326 176.058 175.800 -0.115 0.000 1.130 63 F CA -0.421 57.479 58.000 -0.167 0.000 0.948 63 F CB 2.644 41.527 39.000 -0.195 0.000 1.154 63 F HN 0.571 nan 8.300 nan 0.000 0.439 64 T N 2.894 117.494 114.554 0.077 0.000 2.848 64 T HA 0.398 4.745 4.350 -0.005 0.000 0.285 64 T C -0.579 174.160 174.700 0.064 0.000 0.995 64 T CA -0.622 61.508 62.100 0.051 0.000 0.970 64 T CB 1.806 70.705 68.868 0.051 0.000 0.976 64 T HN 0.195 nan 8.240 nan 0.000 0.441 65 V N 4.202 124.125 119.914 0.016 0.000 2.521 65 V HA 0.176 4.293 4.120 -0.005 0.000 0.286 65 V C -0.259 175.834 176.094 -0.002 0.000 1.034 65 V CA -0.431 61.867 62.300 -0.004 0.000 1.045 65 V CB 0.452 32.235 31.823 -0.066 0.000 0.974 65 V HN 0.756 nan 8.190 nan 0.000 0.480 66 W N 5.692 126.897 121.300 -0.158 0.000 2.361 66 W HA 0.309 4.966 4.660 -0.006 0.000 0.314 66 W C -0.443 175.943 176.519 -0.221 0.000 1.041 66 W CA -0.814 56.390 57.345 -0.235 0.000 1.241 66 W CB 1.573 30.889 29.460 -0.240 0.000 1.279 66 W HN 0.573 nan 8.180 nan 0.000 0.436 67 D N 4.379 124.457 120.400 -0.536 0.000 2.317 67 D HA 0.077 4.714 4.640 -0.005 0.000 0.252 67 D C 0.891 177.050 176.300 -0.236 0.000 1.174 67 D CA 0.002 53.827 54.000 -0.293 0.000 0.866 67 D CB 1.555 42.190 40.800 -0.276 0.000 1.127 67 D HN 0.275 nan 8.370 nan 0.000 0.467 68 V N 2.182 122.121 119.914 0.041 0.000 3.514 68 V HA 0.420 4.537 4.120 -0.005 0.000 0.301 68 V C 1.095 177.376 176.094 0.312 0.000 1.346 68 V CA -0.080 62.390 62.300 0.283 0.000 1.156 68 V CB -0.304 31.742 31.823 0.372 0.000 1.029 68 V HN 0.409 nan 8.190 nan 0.000 0.428 69 G N 0.100 109.006 108.800 0.177 0.000 2.636 69 G HA2 0.536 4.493 3.960 -0.005 0.000 0.246 69 G HA3 0.536 4.493 3.960 -0.005 0.000 0.246 69 G C 0.426 175.446 174.900 0.200 0.000 1.216 69 G CA 0.534 45.730 45.100 0.159 0.000 0.854 69 G HN 1.632 nan 8.290 nan 0.000 0.572 70 G N -0.779 108.109 108.800 0.146 0.000 2.592 70 G HA2 -0.035 3.922 3.960 -0.005 0.000 0.684 70 G HA3 -0.035 3.922 3.960 -0.005 0.000 0.684 70 G C -0.275 174.685 174.900 0.100 0.000 1.291 70 G CA -0.319 44.860 45.100 0.132 0.000 0.891 70 G HN 0.834 nan 8.290 nan 0.000 0.544 71 Q N -0.642 119.197 119.800 0.065 0.000 2.318 71 Q HA 0.352 4.689 4.340 -0.005 0.000 0.222 71 Q C 0.693 176.680 176.000 -0.021 0.000 1.003 71 Q CA -0.472 55.346 55.803 0.025 0.000 0.936 71 Q CB 0.867 29.614 28.738 0.014 0.000 1.204 71 Q HN 0.545 nan 8.270 nan 0.000 0.524 72 D N 0.635 121.009 120.400 -0.043 0.000 2.269 72 D HA -0.094 4.543 4.640 -0.005 0.000 0.208 72 D C 0.989 177.205 176.300 -0.141 0.000 0.963 72 D CA 1.066 55.005 54.000 -0.103 0.000 0.864 72 D CB 0.259 41.018 40.800 -0.068 0.000 0.936 72 D HN 0.387 nan 8.370 nan 0.000 0.505 73 K N 0.421 120.767 120.400 -0.089 0.000 2.280 73 K HA -0.117 4.200 4.320 -0.005 0.000 0.202 73 K C 1.857 178.392 176.600 -0.108 0.000 1.047 73 K CA 0.654 56.893 56.287 -0.080 0.000 0.942 73 K CB 0.044 32.521 32.500 -0.038 0.000 0.739 73 K HN 0.244 nan 8.250 nan 0.000 0.457 74 I N -2.217 118.273 120.570 -0.133 0.000 3.728 74 I HA 0.027 4.194 4.170 -0.005 0.000 0.307 74 I C 1.414 177.290 176.117 -0.402 0.000 1.276 74 I CA 0.511 61.727 61.300 -0.139 0.000 1.285 74 I CB -0.074 37.934 38.000 0.012 0.000 1.038 74 I HN -0.140 nan 8.210 nan 0.000 0.445 75 R N 1.249 121.366 120.500 -0.638 0.000 2.148 75 R HA 0.000 4.337 4.340 -0.005 0.000 0.227 75 R C -0.375 175.520 176.300 -0.674 0.000 1.103 75 R CA 1.072 56.448 56.100 -1.207 0.000 0.983 75 R CB -1.740 27.930 30.300 -1.049 0.000 0.874 75 R HN 0.375 nan 8.270 nan 0.000 0.451 76 P HA -0.157 nan 4.420 nan 0.000 0.217 76 P C 1.025 178.278 177.300 -0.079 0.000 1.148 76 P CA 1.234 64.240 63.100 -0.157 0.000 0.828 76 P CB -0.057 31.585 31.700 -0.096 0.000 0.783 77 L N -2.947 118.241 121.223 -0.058 0.000 2.362 77 L HA -0.089 4.248 4.340 -0.005 0.000 0.219 77 L C 1.908 178.959 176.870 0.302 0.000 1.134 77 L CA 0.815 55.728 54.840 0.123 0.000 0.807 77 L CB -0.778 41.380 42.059 0.166 0.000 0.927 77 L HN 0.081 nan 8.230 nan 0.000 0.447 78 W N 0.247 121.515 121.300 -0.054 0.000 2.678 78 W HA 0.037 4.693 4.660 -0.006 0.000 0.256 78 W C 2.480 178.680 176.519 -0.531 0.000 1.280 78 W CA -0.150 57.050 57.345 -0.241 0.000 1.345 78 W CB -0.654 28.452 29.460 -0.590 0.000 1.118 78 W HN 0.101 nan 8.180 nan 0.000 0.629 79 R N 0.039 120.492 120.500 -0.078 0.000 2.083 79 R HA -0.222 4.115 4.340 -0.005 0.000 0.237 79 R C 2.080 178.335 176.300 -0.075 0.000 1.137 79 R CA 2.200 58.234 56.100 -0.110 0.000 0.951 79 R CB -0.901 29.394 30.300 -0.009 0.000 0.851 79 R HN 0.396 nan 8.270 nan 0.000 0.434 80 H N -1.575 117.431 119.070 -0.106 0.000 2.457 80 H HA -0.100 4.455 4.556 -0.002 0.000 0.294 80 H C 1.274 176.489 175.328 -0.189 0.000 1.064 80 H CA 1.432 57.381 56.048 -0.165 0.000 1.330 80 H CB -0.359 29.264 29.762 -0.233 0.000 1.395 80 H HN 0.239 nan 8.280 nan 0.000 0.541 81 Y N -0.612 119.312 120.300 -0.627 0.000 2.439 81 Y HA -0.022 4.527 4.550 -0.002 0.000 0.292 81 Y C 1.214 177.015 175.900 -0.165 0.000 1.130 81 Y CA 0.460 58.275 58.100 -0.475 0.000 1.254 81 Y CB -0.074 38.105 38.460 -0.469 0.000 1.000 81 Y HN 0.251 nan 8.280 nan 0.000 0.554 82 F N -0.061 119.761 119.950 -0.213 0.000 2.780 82 F HA -0.023 4.501 4.527 -0.005 0.000 0.299 82 F C 1.959 177.688 175.800 -0.118 0.000 1.146 82 F CA 0.164 58.036 58.000 -0.213 0.000 1.428 82 F CB -0.932 37.960 39.000 -0.181 0.000 1.115 82 F HN 0.178 nan 8.300 nan 0.000 0.583 83 Q N -0.076 119.776 119.800 0.087 0.000 2.119 83 Q HA -0.149 4.188 4.340 -0.005 0.000 0.201 83 Q C 1.130 177.144 176.000 0.023 0.000 0.972 83 Q CA 1.021 56.853 55.803 0.048 0.000 0.847 83 Q CB -0.094 28.668 28.738 0.040 0.000 0.903 83 Q HN 0.301 nan 8.270 nan 0.000 0.433 84 N N 0.606 119.314 118.700 0.012 0.000 3.114 84 N HA 0.080 4.817 4.740 -0.005 0.000 0.289 84 N C -1.468 174.026 175.510 -0.027 0.000 1.519 84 N CA 0.003 53.050 53.050 -0.004 0.000 1.026 84 N CB 0.656 39.143 38.487 -0.000 0.000 1.306 84 N HN -0.085 nan 8.380 nan 0.000 0.495 85 T N 1.591 116.121 114.554 -0.039 0.000 2.786 85 T HA 0.200 4.547 4.350 -0.005 0.000 0.283 85 T C 0.708 175.364 174.700 -0.073 0.000 0.992 85 T CA -0.402 61.652 62.100 -0.077 0.000 0.954 85 T CB 2.011 70.809 68.868 -0.116 0.000 0.934 85 T HN 0.271 nan 8.240 nan 0.000 0.440 86 Q N 1.506 121.257 119.800 -0.082 0.000 2.402 86 Q HA 0.377 4.714 4.340 -0.005 0.000 0.206 86 Q C 1.028 176.996 176.000 -0.054 0.000 0.919 86 Q CA 0.186 55.952 55.803 -0.063 0.000 0.923 86 Q CB 0.768 29.467 28.738 -0.065 0.000 1.048 86 Q HN 0.830 nan 8.270 nan 0.000 0.515 87 G N -0.348 108.410 108.800 -0.070 0.000 2.718 87 G HA2 0.557 4.514 3.960 -0.005 0.000 0.295 87 G HA3 0.557 4.514 3.960 -0.005 0.000 0.295 87 G C -2.232 172.643 174.900 -0.041 0.000 1.421 87 G CA -0.578 44.507 45.100 -0.026 0.000 0.902 87 G HN -0.007 nan 8.290 nan 0.000 0.501 88 L N 1.297 122.522 121.223 0.003 0.000 2.381 88 L HA 0.735 5.072 4.340 -0.005 0.000 0.274 88 L C -0.858 176.048 176.870 0.061 0.000 0.988 88 L CA -0.843 53.994 54.840 -0.005 0.000 0.824 88 L CB 1.546 43.584 42.059 -0.036 0.000 1.263 88 L HN 0.465 nan 8.230 nan 0.000 0.410 89 I N 5.102 125.712 120.570 0.067 0.000 2.339 89 I HA 0.304 4.471 4.170 -0.005 0.000 0.290 89 I C -1.135 175.038 176.117 0.092 0.000 0.994 89 I CA -0.421 60.909 61.300 0.051 0.000 1.191 89 I CB 1.331 39.369 38.000 0.065 0.000 1.343 89 I HN 0.529 nan 8.210 nan 0.000 0.458 90 F N 7.659 127.589 119.950 -0.033 0.000 2.426 90 F HA 0.555 5.079 4.527 -0.005 0.000 0.348 90 F C -0.591 175.232 175.800 0.038 0.000 1.124 90 F CA -0.571 57.426 58.000 -0.004 0.000 1.008 90 F CB 1.145 40.126 39.000 -0.032 0.000 1.139 90 F HN 0.023 nan 8.300 nan 0.000 0.452 91 V N 7.182 126.817 119.914 -0.465 0.000 2.435 91 V HA 0.581 4.698 4.120 -0.005 0.000 0.290 91 V C -0.746 175.151 176.094 -0.328 0.000 1.030 91 V CA -0.862 61.328 62.300 -0.183 0.000 0.881 91 V CB 1.450 33.222 31.823 -0.086 0.000 0.983 91 V HN 0.602 nan 8.190 nan 0.000 0.445 92 V N 3.335 123.210 119.914 -0.065 0.000 2.656 92 V HA 0.512 4.629 4.120 -0.005 0.000 0.307 92 V C -0.820 175.280 176.094 0.010 0.000 1.051 92 V CA -0.575 61.723 62.300 -0.004 0.000 0.893 92 V CB 2.192 34.111 31.823 0.159 0.000 0.999 92 V HN 0.974 nan 8.190 nan 0.000 0.426 93 D N 3.958 124.359 120.400 0.001 0.000 2.359 93 D HA 0.190 4.827 4.640 -0.005 0.000 0.250 93 D C 0.996 177.308 176.300 0.020 0.000 1.264 93 D CA 0.404 54.406 54.000 0.004 0.000 0.911 93 D CB 1.316 42.114 40.800 -0.004 0.000 1.056 93 D HN 0.550 nan 8.370 nan 0.000 0.499 94 S N 3.158 118.871 115.700 0.021 0.000 2.515 94 S HA -0.099 4.368 4.470 -0.005 0.000 0.231 94 S C 1.599 176.209 174.600 0.018 0.000 0.987 94 S CA 0.020 58.235 58.200 0.025 0.000 0.936 94 S CB -0.088 63.127 63.200 0.025 0.000 0.766 94 S HN 0.651 nan 8.310 nan 0.000 0.528 95 N N 1.204 119.911 118.700 0.013 0.000 2.422 95 N HA -0.060 4.677 4.740 -0.005 0.000 0.181 95 N C -0.345 175.171 175.510 0.011 0.000 1.080 95 N CA 0.303 53.359 53.050 0.010 0.000 0.893 95 N CB 0.191 38.682 38.487 0.007 0.000 0.973 95 N HN 0.122 nan 8.380 nan 0.000 0.456 96 D N 1.072 121.480 120.400 0.014 0.000 2.522 96 D HA 0.131 4.768 4.640 -0.005 0.000 0.218 96 D C 0.886 177.197 176.300 0.018 0.000 1.149 96 D CA -0.229 53.780 54.000 0.015 0.000 0.981 96 D CB 0.300 41.109 40.800 0.015 0.000 1.041 96 D HN 0.139 nan 8.370 nan 0.000 0.518 97 R N 1.131 121.639 120.500 0.014 0.000 2.148 97 R HA -0.088 4.249 4.340 -0.005 0.000 0.227 97 R C 1.136 177.444 176.300 0.014 0.000 1.103 97 R CA 0.893 57.001 56.100 0.014 0.000 0.983 97 R CB 0.360 30.667 30.300 0.011 0.000 0.874 97 R HN 0.198 nan 8.270 nan 0.000 0.451 98 E N 0.035 120.244 120.200 0.014 0.000 2.347 98 E HA -0.070 4.277 4.350 -0.005 0.000 0.196 98 E C 1.023 177.634 176.600 0.018 0.000 1.008 98 E CA 0.917 57.325 56.400 0.014 0.000 0.852 98 E CB 0.172 29.880 29.700 0.013 0.000 0.783 98 E HN 0.171 nan 8.360 nan 0.000 0.505 99 R N -0.552 119.962 120.500 0.023 0.000 2.472 99 R HA 0.206 4.543 4.340 -0.005 0.000 0.279 99 R C 1.595 177.919 176.300 0.041 0.000 0.953 99 R CA -0.053 56.066 56.100 0.032 0.000 1.088 99 R CB 0.517 30.837 30.300 0.033 0.000 1.197 99 R HN -0.006 nan 8.270 nan 0.000 0.536 100 V N 1.507 121.442 119.914 0.035 0.000 2.490 100 V HA -0.250 3.867 4.120 -0.005 0.000 0.250 100 V C 1.878 177.991 176.094 0.031 0.000 1.061 100 V CA 1.884 64.208 62.300 0.040 0.000 1.064 100 V CB -0.330 31.509 31.823 0.027 0.000 0.670 100 V HN 0.450 nan 8.190 nan 0.000 0.461 101 N N -0.283 118.428 118.700 0.019 0.000 2.188 101 N HA -0.211 4.526 4.740 -0.005 0.000 0.184 101 N C 1.949 177.471 175.510 0.019 0.000 1.018 101 N CA 1.593 54.648 53.050 0.009 0.000 0.858 101 N CB -0.033 38.456 38.487 0.003 0.000 0.989 101 N HN 0.722 nan 8.380 nan 0.000 0.426 102 E N 0.369 120.591 120.200 0.037 0.000 2.110 102 E HA -0.148 4.199 4.350 -0.005 0.000 0.193 102 E C 1.820 178.473 176.600 0.088 0.000 0.988 102 E CA 1.007 57.439 56.400 0.054 0.000 0.804 102 E CB -0.057 29.676 29.700 0.056 0.000 0.745 102 E HN 0.406 nan 8.360 nan 0.000 0.458 103 A N 1.651 124.541 122.820 0.116 0.000 1.877 103 A HA -0.198 4.119 4.320 -0.005 0.000 0.216 103 A C 2.221 179.858 177.584 0.088 0.000 1.186 103 A CA 1.542 53.718 52.037 0.231 0.000 0.620 103 A CB -0.609 18.562 19.000 0.285 0.000 0.822 103 A HN 0.243 nan 8.150 nan 0.000 0.443 104 R N -0.031 120.462 120.500 -0.011 0.000 2.091 104 R HA -0.193 4.144 4.340 -0.005 0.000 0.238 104 R C 1.991 178.221 176.300 -0.117 0.000 1.136 104 R CA 1.942 57.969 56.100 -0.122 0.000 0.959 104 R CB -0.321 29.925 30.300 -0.090 0.000 0.856 104 R HN 0.692 nan 8.270 nan 0.000 0.437 105 E N -0.224 119.952 120.200 -0.041 0.000 2.106 105 E HA -0.220 4.127 4.350 -0.005 0.000 0.192 105 E C 1.873 178.473 176.600 0.000 0.000 0.984 105 E CA 1.153 57.540 56.400 -0.022 0.000 0.806 105 E CB -0.018 29.686 29.700 0.006 0.000 0.750 105 E HN 0.312 nan 8.360 nan 0.000 0.458 106 E N 1.306 121.537 120.200 0.051 0.000 2.051 106 E HA -0.188 4.159 4.350 -0.005 0.000 0.192 106 E C 1.969 178.590 176.600 0.036 0.000 0.991 106 E CA 0.640 57.112 56.400 0.121 0.000 0.799 106 E CB -0.294 29.563 29.700 0.261 0.000 0.748 106 E HN 0.140 nan 8.360 nan 0.000 0.449 107 L N -0.091 121.000 121.223 -0.220 0.000 2.013 107 L HA -0.178 4.159 4.340 -0.005 0.000 0.212 107 L C 2.109 178.828 176.870 -0.253 0.000 1.073 107 L CA 1.970 56.509 54.840 -0.502 0.000 0.753 107 L CB -0.589 40.816 42.059 -1.090 0.000 0.890 107 L HN 0.214 nan 8.230 nan 0.000 0.432 108 M N -0.821 118.662 119.600 -0.195 0.000 2.213 108 M HA -0.146 4.331 4.480 -0.005 0.000 0.263 108 M C 2.403 178.669 176.300 -0.057 0.000 1.062 108 M CA 1.467 56.691 55.300 -0.126 0.000 1.105 108 M CB -1.215 31.321 32.600 -0.106 0.000 1.385 108 M HN 0.311 nan 8.290 nan 0.000 0.417 109 R N -0.820 119.672 120.500 -0.014 0.000 2.092 109 R HA -0.033 4.304 4.340 -0.005 0.000 0.231 109 R C 2.185 178.524 176.300 0.065 0.000 1.119 109 R CA 0.989 57.110 56.100 0.035 0.000 0.970 109 R CB -0.152 30.192 30.300 0.073 0.000 0.864 109 R HN 0.306 nan 8.270 nan 0.000 0.440 110 M N 0.587 120.225 119.600 0.062 0.000 2.117 110 M HA -0.133 4.344 4.480 -0.005 0.000 0.262 110 M C 2.200 178.480 176.300 -0.033 0.000 1.065 110 M CA 1.546 56.868 55.300 0.037 0.000 1.114 110 M CB -0.640 31.956 32.600 -0.006 0.000 1.361 110 M HN 0.165 nan 8.290 nan 0.000 0.408 111 L N -0.707 120.483 121.223 -0.055 0.000 2.465 111 L HA -0.046 4.291 4.340 -0.005 0.000 0.224 111 L C 2.244 179.100 176.870 -0.024 0.000 1.145 111 L CA 0.353 55.158 54.840 -0.058 0.000 0.834 111 L CB -0.712 41.295 42.059 -0.087 0.000 0.944 111 L HN 0.203 nan 8.230 nan 0.000 0.451 112 A N -1.137 121.679 122.820 -0.005 0.000 2.251 112 A HA 0.018 4.335 4.320 -0.005 0.000 0.209 112 A C 0.772 178.379 177.584 0.037 0.000 1.187 112 A CA -0.020 52.025 52.037 0.013 0.000 0.823 112 A CB -0.134 18.872 19.000 0.010 0.000 0.846 112 A HN 0.201 nan 8.150 nan 0.000 0.486 113 E N 1.025 121.260 120.200 0.059 0.000 2.406 113 E HA -0.055 4.292 4.350 -0.005 0.000 0.258 113 E C 0.207 176.847 176.600 0.067 0.000 1.043 113 E CA 0.169 56.633 56.400 0.107 0.000 0.929 113 E CB 0.675 30.498 29.700 0.204 0.000 0.969 113 E HN 0.454 nan 8.360 nan 0.000 0.462 114 D N 3.772 124.208 120.400 0.061 0.000 2.172 114 D HA -0.219 4.418 4.640 -0.005 0.000 0.196 114 D C 0.957 177.285 176.300 0.047 0.000 0.999 114 D CA 1.590 55.615 54.000 0.042 0.000 0.856 114 D CB 0.392 41.212 40.800 0.035 0.000 0.934 114 D HN 0.343 nan 8.370 nan 0.000 0.453 115 E N -0.587 119.661 120.200 0.080 0.000 2.268 115 E HA 0.013 4.360 4.350 -0.005 0.000 0.195 115 E C 1.404 178.028 176.600 0.039 0.000 0.995 115 E CA 0.417 56.865 56.400 0.080 0.000 0.836 115 E CB -0.071 29.717 29.700 0.147 0.000 0.763 115 E HN 0.411 nan 8.360 nan 0.000 0.491 116 L N 1.078 122.305 121.223 0.007 0.000 2.653 116 L HA 0.204 4.541 4.340 -0.005 0.000 0.231 116 L C 1.860 178.714 176.870 -0.026 0.000 1.153 116 L CA -0.148 54.658 54.840 -0.056 0.000 0.933 116 L CB -0.129 41.840 42.059 -0.149 0.000 1.175 116 L HN 0.135 nan 8.230 nan 0.000 0.473 117 R N -0.704 119.796 120.500 -0.000 0.000 2.117 117 R HA -0.173 4.164 4.340 -0.005 0.000 0.243 117 R C 0.467 176.778 176.300 0.018 0.000 1.143 117 R CA 1.687 57.794 56.100 0.011 0.000 0.968 117 R CB -0.343 29.963 30.300 0.011 0.000 0.863 117 R HN 0.232 nan 8.270 nan 0.000 0.444 118 D N 0.554 120.959 120.400 0.009 0.000 2.369 118 D HA 0.240 4.877 4.640 -0.005 0.000 0.211 118 D C 0.002 176.310 176.300 0.014 0.000 1.077 118 D CA 0.263 54.272 54.000 0.015 0.000 0.842 118 D CB 0.784 41.587 40.800 0.005 0.000 0.947 118 D HN 0.377 nan 8.370 nan 0.000 0.509 119 A N 0.976 123.798 122.820 0.002 0.000 2.407 119 A HA 0.392 4.709 4.320 -0.005 0.000 0.248 119 A C 0.730 178.341 177.584 0.046 0.000 1.082 119 A CA -0.467 51.569 52.037 -0.002 0.000 0.785 119 A CB 0.465 19.441 19.000 -0.040 0.000 1.020 119 A HN 0.057 nan 8.150 nan 0.000 0.489 120 V N 0.646 120.598 119.914 0.064 0.000 2.953 120 V HA 0.684 4.801 4.120 -0.005 0.000 0.304 120 V C -0.132 176.084 176.094 0.204 0.000 1.073 120 V CA -0.783 61.612 62.300 0.158 0.000 1.064 120 V CB 1.057 32.952 31.823 0.118 0.000 1.047 120 V HN 0.919 nan 8.190 nan 0.000 0.478 121 L N 4.199 125.611 121.223 0.315 0.000 2.325 121 L HA 0.740 5.077 4.340 -0.005 0.000 0.281 121 L C -0.899 176.137 176.870 0.277 0.000 1.004 121 L CA -0.608 54.377 54.840 0.241 0.000 0.823 121 L CB 1.355 43.516 42.059 0.170 0.000 1.236 121 L HN 0.869 nan 8.230 nan 0.000 0.415 122 L N 6.433 127.761 121.223 0.175 0.000 2.325 122 L HA 0.652 4.989 4.340 -0.005 0.000 0.281 122 L C -1.201 175.608 176.870 -0.103 0.000 1.004 122 L CA -0.301 54.545 54.840 0.010 0.000 0.823 122 L CB 1.794 43.854 42.059 0.003 0.000 1.236 122 L HN 0.398 nan 8.230 nan 0.000 0.415 123 V N 5.916 125.774 119.914 -0.094 0.000 2.394 123 V HA 0.393 4.510 4.120 -0.005 0.000 0.282 123 V C -0.465 175.604 176.094 -0.041 0.000 1.031 123 V CA -0.269 62.023 62.300 -0.014 0.000 0.881 123 V CB 1.038 32.882 31.823 0.035 0.000 0.982 123 V HN 0.495 nan 8.190 nan 0.000 0.451 124 F N 3.326 123.323 119.950 0.078 0.000 2.391 124 F HA 0.601 5.125 4.527 -0.005 0.000 0.359 124 F C 0.703 176.517 175.800 0.023 0.000 1.122 124 F CA -1.118 56.906 58.000 0.039 0.000 1.120 124 F CB 1.361 40.373 39.000 0.020 0.000 1.142 124 F HN 0.518 nan 8.300 nan 0.000 0.483 125 A N 4.095 127.045 122.820 0.217 0.000 2.650 125 A HA 0.359 4.676 4.320 -0.005 0.000 0.320 125 A C 0.139 177.773 177.584 0.083 0.000 1.466 125 A CA -0.411 51.695 52.037 0.114 0.000 1.099 125 A CB -0.582 18.460 19.000 0.070 0.000 1.136 125 A HN 0.675 nan 8.150 nan 0.000 0.532 126 N N 1.272 120.008 118.700 0.059 0.000 2.458 126 N HA 0.332 5.069 4.740 -0.005 0.000 0.271 126 N C 0.018 175.529 175.510 0.001 0.000 1.210 126 N CA -0.149 52.906 53.050 0.008 0.000 0.978 126 N CB 0.363 38.839 38.487 -0.018 0.000 1.206 126 N HN 0.499 nan 8.380 nan 0.000 0.536 127 K N -0.117 120.275 120.400 -0.014 0.000 3.251 127 K HA -0.162 4.155 4.320 -0.005 0.000 0.282 127 K C 0.051 176.651 176.600 0.001 0.000 1.201 127 K CA 0.196 56.479 56.287 -0.008 0.000 0.827 127 K CB -1.269 31.228 32.500 -0.006 0.000 1.286 127 K HN 0.598 nan 8.250 nan 0.000 0.503 128 Q N 0.907 120.709 119.800 0.003 0.000 2.364 128 Q HA -0.149 4.188 4.340 -0.005 0.000 0.209 128 Q C 1.606 177.611 176.000 0.007 0.000 0.977 128 Q CA 1.901 57.710 55.803 0.009 0.000 0.885 128 Q CB -0.114 28.633 28.738 0.014 0.000 0.941 128 Q HN 0.657 nan 8.270 nan 0.000 0.464 129 D N -0.265 120.137 120.400 0.004 0.000 2.310 129 D HA -0.115 4.522 4.640 -0.005 0.000 0.212 129 D C 0.542 176.845 176.300 0.005 0.000 0.965 129 D CA 0.157 54.160 54.000 0.004 0.000 0.879 129 D CB -0.117 40.685 40.800 0.003 0.000 0.921 129 D HN 0.202 nan 8.370 nan 0.000 0.510 130 L N 1.600 122.826 121.223 0.004 0.000 2.349 130 L HA 0.150 4.487 4.340 -0.005 0.000 0.275 130 L C -1.026 175.848 176.870 0.006 0.000 1.115 130 L CA -1.611 53.231 54.840 0.005 0.000 0.820 130 L CB 0.959 43.021 42.059 0.004 0.000 1.135 130 L HN -0.203 nan 8.230 nan 0.000 0.445 131 P HA -0.108 nan 4.420 nan 0.000 0.220 131 P C 0.527 177.831 177.300 0.007 0.000 1.148 131 P CA 1.228 64.331 63.100 0.006 0.000 0.803 131 P CB 0.238 31.941 31.700 0.005 0.000 0.782 132 N N -0.939 117.765 118.700 0.007 0.000 2.238 132 N HA 0.272 5.009 4.740 -0.005 0.000 0.222 132 N C -0.011 175.504 175.510 0.008 0.000 1.133 132 N CA -0.298 52.756 53.050 0.007 0.000 0.854 132 N CB 0.095 38.586 38.487 0.007 0.000 1.041 132 N HN 0.023 nan 8.380 nan 0.000 0.510 133 A N 0.735 123.560 122.820 0.009 0.000 2.531 133 A HA 0.124 4.441 4.320 -0.005 0.000 0.236 133 A C 0.445 178.036 177.584 0.012 0.000 1.062 133 A CA 0.107 52.151 52.037 0.011 0.000 0.760 133 A CB 0.043 19.050 19.000 0.011 0.000 0.995 133 A HN 0.298 nan 8.150 nan 0.000 0.501 134 M N 2.968 122.576 119.600 0.013 0.000 2.228 134 M HA 0.079 4.556 4.480 -0.005 0.000 0.351 134 M C 0.728 177.037 176.300 0.015 0.000 1.233 134 M CA -0.282 55.026 55.300 0.013 0.000 1.129 134 M CB 0.207 32.815 32.600 0.013 0.000 1.604 134 M HN 0.928 nan 8.290 nan 0.000 0.457 135 N N 2.632 121.340 118.700 0.013 0.000 2.364 135 N HA 0.353 5.090 4.740 -0.005 0.000 0.264 135 N C 0.610 176.127 175.510 0.011 0.000 1.263 135 N CA -0.100 52.958 53.050 0.014 0.000 0.959 135 N CB 0.252 38.747 38.487 0.013 0.000 1.204 135 N HN 0.658 nan 8.380 nan 0.000 0.550 136 A N -0.111 122.713 122.820 0.007 0.000 1.908 136 A HA -0.056 4.261 4.320 -0.005 0.000 0.218 136 A C 2.199 179.780 177.584 -0.005 0.000 1.181 136 A CA 2.509 54.543 52.037 -0.006 0.000 0.627 136 A CB -1.629 17.354 19.000 -0.028 0.000 0.818 136 A HN 0.902 nan 8.150 nan 0.000 0.445 137 A N -0.214 122.611 122.820 0.007 0.000 1.908 137 A HA -0.197 4.120 4.320 -0.005 0.000 0.218 137 A C 1.915 179.515 177.584 0.026 0.000 1.181 137 A CA 1.766 53.820 52.037 0.028 0.000 0.627 137 A CB -0.545 18.475 19.000 0.034 0.000 0.818 137 A HN 0.667 nan 8.150 nan 0.000 0.445 138 E N -0.412 119.798 120.200 0.016 0.000 2.106 138 E HA -0.106 4.241 4.350 -0.005 0.000 0.192 138 E C 1.823 178.423 176.600 0.000 0.000 0.984 138 E CA 0.889 57.296 56.400 0.012 0.000 0.806 138 E CB -0.179 29.527 29.700 0.011 0.000 0.750 138 E HN 0.507 nan 8.360 nan 0.000 0.458 139 I N 1.299 121.866 120.570 -0.004 0.000 2.286 139 I HA -0.204 3.963 4.170 -0.005 0.000 0.248 139 I C 2.223 178.306 176.117 -0.057 0.000 1.115 139 I CA 1.372 62.663 61.300 -0.015 0.000 1.392 139 I CB -1.206 36.795 38.000 0.001 0.000 1.065 139 I HN 0.120 nan 8.210 nan 0.000 0.418 140 T N 0.741 115.256 114.554 -0.066 0.000 2.720 140 T HA -0.175 4.172 4.350 -0.005 0.000 0.268 140 T C 1.520 176.139 174.700 -0.136 0.000 1.037 140 T CA 1.586 63.598 62.100 -0.146 0.000 1.144 140 T CB -0.150 68.666 68.868 -0.088 0.000 0.864 140 T HN 0.273 nan 8.240 nan 0.000 0.444 141 D N 0.759 121.138 120.400 -0.034 0.000 2.097 141 D HA -0.019 4.618 4.640 -0.005 0.000 0.197 141 D C 2.302 178.578 176.300 -0.040 0.000 0.984 141 D CA 0.856 54.855 54.000 -0.003 0.000 0.826 141 D CB -0.112 40.705 40.800 0.028 0.000 0.973 141 D HN 0.163 nan 8.370 nan 0.000 0.460 142 K N 0.361 120.737 120.400 -0.041 0.000 2.211 142 K HA 0.018 4.335 4.320 -0.005 0.000 0.203 142 K C 2.032 178.589 176.600 -0.072 0.000 1.050 142 K CA 0.273 56.535 56.287 -0.041 0.000 0.945 142 K CB -0.115 32.373 32.500 -0.020 0.000 0.732 142 K HN 0.277 nan 8.250 nan 0.000 0.451 143 L N -0.345 120.809 121.223 -0.116 0.000 2.558 143 L HA 0.096 4.433 4.340 -0.005 0.000 0.225 143 L C 0.906 177.644 176.870 -0.220 0.000 1.128 143 L CA 0.368 55.102 54.840 -0.175 0.000 0.868 143 L CB -0.229 41.697 42.059 -0.222 0.000 1.006 143 L HN 0.295 nan 8.230 nan 0.000 0.454 144 G N 0.508 109.194 108.800 -0.190 0.000 2.198 144 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.257 144 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.257 144 G C 0.800 175.518 174.900 -0.302 0.000 1.042 144 G CA 0.295 45.285 45.100 -0.184 0.000 0.791 144 G HN 0.319 nan 8.290 nan 0.000 0.502 145 L N -0.811 120.115 121.223 -0.494 0.000 2.141 145 L HA -0.030 4.307 4.340 -0.005 0.000 0.209 145 L C 2.469 178.883 176.870 -0.760 0.000 1.094 145 L CA 1.136 55.421 54.840 -0.924 0.000 0.763 145 L CB -0.396 40.766 42.059 -1.496 0.000 0.908 145 L HN 0.331 nan 8.230 nan 0.000 0.437 146 H N -0.609 118.312 119.070 -0.248 0.000 2.561 146 H HA -0.033 4.520 4.556 -0.005 0.000 0.278 146 H C 2.334 177.645 175.328 -0.027 0.000 1.014 146 H CA 1.232 57.278 56.048 -0.003 0.000 1.211 146 H CB 0.141 29.927 29.762 0.040 0.000 1.365 146 H HN 0.377 nan 8.280 nan 0.000 0.594 147 S N -0.011 115.682 115.700 -0.013 0.000 2.575 147 S HA 0.086 4.553 4.470 -0.005 0.000 0.215 147 S C 0.835 175.403 174.600 -0.052 0.000 0.966 147 S CA -0.351 57.836 58.200 -0.022 0.000 0.911 147 S CB -0.267 62.907 63.200 -0.044 0.000 0.780 147 S HN 0.103 nan 8.310 nan 0.000 0.514 148 L N 2.539 123.697 121.223 -0.107 0.000 2.426 148 L HA 0.413 4.750 4.340 -0.005 0.000 0.271 148 L C 0.566 177.446 176.870 0.017 0.000 1.169 148 L CA -0.243 54.545 54.840 -0.087 0.000 0.836 148 L CB 0.359 42.289 42.059 -0.216 0.000 1.112 148 L HN 0.184 nan 8.230 nan 0.000 0.465 149 R N 1.675 122.173 120.500 -0.003 0.000 2.744 149 R HA 0.335 4.672 4.340 -0.005 0.000 0.279 149 R C -0.344 175.938 176.300 -0.030 0.000 0.977 149 R CA -1.006 55.035 56.100 -0.098 0.000 0.906 149 R CB 1.411 31.615 30.300 -0.160 0.000 1.197 149 R HN 0.644 nan 8.270 nan 0.000 0.463 150 H N -0.645 118.478 119.070 0.088 0.000 2.791 150 H HA -0.188 4.365 4.556 -0.004 0.000 0.302 150 H C -0.302 175.081 175.328 0.091 0.000 1.198 150 H CA 0.872 56.964 56.048 0.074 0.000 1.145 150 H CB -0.841 28.950 29.762 0.048 0.000 1.385 150 H HN 0.350 nan 8.280 nan 0.000 0.409 151 R N 1.345 121.963 120.500 0.197 0.000 2.514 151 R HA 0.337 4.674 4.340 -0.005 0.000 0.296 151 R C -0.870 175.606 176.300 0.293 0.000 1.012 151 R CA -0.711 55.524 56.100 0.226 0.000 0.897 151 R CB 0.915 31.338 30.300 0.206 0.000 1.184 151 R HN 0.109 nan 8.270 nan 0.000 0.440 152 N N 5.444 124.297 118.700 0.255 0.000 2.406 152 N HA 0.254 4.991 4.740 -0.005 0.000 0.251 152 N C -1.320 174.459 175.510 0.449 0.000 1.069 152 N CA -0.280 52.935 53.050 0.276 0.000 0.947 152 N CB 0.466 39.081 38.487 0.213 0.000 1.111 152 N HN 0.555 nan 8.380 nan 0.000 0.497 153 W N 3.964 125.408 121.300 0.241 0.000 2.962 153 W HA 0.550 5.206 4.660 -0.005 0.000 0.341 153 W C -1.907 174.492 176.519 -0.200 0.000 1.155 153 W CA -1.027 56.352 57.345 0.056 0.000 1.165 153 W CB 0.368 29.804 29.460 -0.039 0.000 1.435 153 W HN 0.362 nan 8.180 nan 0.000 0.546 154 Y N 2.473 122.491 120.300 -0.469 0.000 2.544 154 Y HA 0.646 5.193 4.550 -0.005 0.000 0.342 154 Y C -1.615 174.100 175.900 -0.307 0.000 1.062 154 Y CA -1.537 56.051 58.100 -0.853 0.000 1.023 154 Y CB 2.123 39.262 38.460 -2.203 0.000 1.308 154 Y HN 0.519 nan 8.280 nan 0.000 0.457 155 I N 4.876 125.049 120.570 -0.663 0.000 2.465 155 I HA 0.493 4.660 4.170 -0.005 0.000 0.291 155 I C -1.625 174.173 176.117 -0.531 0.000 1.014 155 I CA -0.577 60.504 61.300 -0.366 0.000 1.093 155 I CB 1.490 39.419 38.000 -0.117 0.000 1.267 155 I HN 0.742 nan 8.210 nan 0.000 0.431 156 Q N 6.032 125.746 119.800 -0.142 0.000 2.321 156 Q HA 0.677 5.014 4.340 -0.005 0.000 0.270 156 Q C -1.256 174.846 176.000 0.170 0.000 1.032 156 Q CA -0.555 55.285 55.803 0.063 0.000 0.784 156 Q CB 2.082 31.041 28.738 0.370 0.000 1.264 156 Q HN 0.757 nan 8.270 nan 0.000 0.448 157 A N 3.023 125.902 122.820 0.099 0.000 2.401 157 A HA 0.632 4.949 4.320 -0.005 0.000 0.259 157 A C -0.180 177.461 177.584 0.095 0.000 1.103 157 A CA 0.451 52.539 52.037 0.085 0.000 0.789 157 A CB 0.042 19.071 19.000 0.049 0.000 1.035 157 A HN 0.843 nan 8.150 nan 0.000 0.491 158 T N -1.430 113.152 114.554 0.047 0.000 2.903 158 T HA 0.506 4.853 4.350 -0.005 0.000 0.299 158 T C -0.826 173.848 174.700 -0.043 0.000 1.093 158 T CA -0.658 61.420 62.100 -0.037 0.000 1.002 158 T CB 1.196 69.930 68.868 -0.224 0.000 1.127 158 T HN 1.324 nan 8.240 nan 0.000 0.488 159 C N 2.517 121.785 119.300 -0.053 0.000 2.321 159 C HA 0.812 5.269 4.460 -0.005 0.000 0.323 159 C C 1.667 176.615 174.990 -0.069 0.000 1.191 159 C CA 0.058 59.050 59.018 -0.044 0.000 1.455 159 C CB -0.799 26.932 27.740 -0.015 0.000 2.083 159 C HN 1.158 nan 8.230 nan 0.000 0.442 160 A N 3.702 126.466 122.820 -0.093 0.000 2.014 160 A HA -0.038 4.279 4.320 -0.005 0.000 0.218 160 A C 2.145 179.701 177.584 -0.047 0.000 1.163 160 A CA 2.193 54.164 52.037 -0.111 0.000 0.652 160 A CB -0.657 18.264 19.000 -0.133 0.000 0.808 160 A HN 1.134 nan 8.150 nan 0.000 0.449 161 T N -1.745 112.796 114.554 -0.023 0.000 2.867 161 T HA -0.117 4.230 4.350 -0.005 0.000 0.268 161 T C 1.916 176.624 174.700 0.013 0.000 1.057 161 T CA 1.802 63.905 62.100 0.005 0.000 1.136 161 T CB -0.543 68.329 68.868 0.007 0.000 0.874 161 T HN 0.644 nan 8.240 nan 0.000 0.466 162 S N 0.243 115.947 115.700 0.007 0.000 2.486 162 S HA 0.472 4.939 4.470 -0.005 0.000 0.220 162 S C 2.040 176.662 174.600 0.036 0.000 1.011 162 S CA 0.501 58.713 58.200 0.020 0.000 0.921 162 S CB -0.332 62.877 63.200 0.015 0.000 0.785 162 S HN 1.169 nan 8.310 nan 0.000 0.517 163 G N 1.170 109.983 108.800 0.022 0.000 2.195 163 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.246 163 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.246 163 G C -0.438 174.499 174.900 0.061 0.000 0.984 163 G CA 0.037 45.170 45.100 0.055 0.000 0.633 163 G HN 0.531 nan 8.290 nan 0.000 0.525 164 D N 0.598 121.019 120.400 0.035 0.000 2.455 164 D HA 0.434 5.071 4.640 -0.005 0.000 0.241 164 D C 1.477 177.802 176.300 0.041 0.000 1.138 164 D CA 1.835 55.866 54.000 0.052 0.000 0.877 164 D CB 0.683 41.505 40.800 0.037 0.000 1.187 164 D HN 1.245 nan 8.370 nan 0.000 0.451 165 G N 1.743 110.609 108.800 0.109 0.000 2.284 165 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.247 165 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.247 165 G C 1.313 176.323 174.900 0.184 0.000 1.012 165 G CA 0.387 45.575 45.100 0.146 0.000 0.618 165 G HN 0.492 nan 8.290 nan 0.000 0.521 166 L N -0.896 120.368 121.223 0.067 0.000 1.989 166 L HA -0.085 4.252 4.340 -0.005 0.000 0.211 166 L C 2.427 179.513 176.870 0.359 0.000 1.071 166 L CA 2.216 57.073 54.840 0.027 0.000 0.749 166 L CB -0.705 41.254 42.059 -0.166 0.000 0.890 166 L HN 0.373 nan 8.230 nan 0.000 0.431 167 Y N 1.406 121.955 120.300 0.416 0.000 2.114 167 Y HA -0.323 4.224 4.550 -0.005 0.000 0.282 167 Y C 2.483 178.559 175.900 0.293 0.000 1.165 167 Y CA 2.118 60.465 58.100 0.413 0.000 1.148 167 Y CB -0.063 38.541 38.460 0.239 0.000 0.972 167 Y HN 0.177 nan 8.280 nan 0.000 0.504 168 E N -0.581 119.848 120.200 0.383 0.000 2.106 168 E HA -0.072 4.275 4.350 -0.005 0.000 0.192 168 E C 2.432 179.202 176.600 0.284 0.000 0.984 168 E CA 1.212 57.790 56.400 0.298 0.000 0.806 168 E CB -0.788 29.106 29.700 0.323 0.000 0.750 168 E HN 0.581 nan 8.360 nan 0.000 0.458 169 G N 0.558 109.612 108.800 0.424 0.000 2.394 169 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.215 169 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.215 169 G C 1.498 176.614 174.900 0.360 0.000 1.165 169 G CA 0.422 45.797 45.100 0.459 0.000 0.784 169 G HN 0.144 nan 8.290 nan 0.000 0.535 170 L N 0.406 121.835 121.223 0.343 0.000 2.141 170 L HA -0.027 4.310 4.340 -0.005 0.000 0.209 170 L C 2.481 179.379 176.870 0.046 0.000 1.094 170 L CA 1.048 56.078 54.840 0.316 0.000 0.763 170 L CB -0.307 41.986 42.059 0.390 0.000 0.908 170 L HN 0.156 nan 8.230 nan 0.000 0.437 171 D N -0.246 120.073 120.400 -0.135 0.000 2.097 171 D HA -0.261 4.376 4.640 -0.005 0.000 0.195 171 D C 1.938 178.151 176.300 -0.145 0.000 0.989 171 D CA 1.129 54.966 54.000 -0.270 0.000 0.827 171 D CB -0.139 40.474 40.800 -0.312 0.000 0.966 171 D HN 0.329 nan 8.370 nan 0.000 0.456 172 W N 0.782 121.948 121.300 -0.223 0.000 2.318 172 W HA -0.227 4.430 4.660 -0.005 0.000 0.313 172 W C 2.134 178.542 176.519 -0.185 0.000 1.221 172 W CA 1.746 58.901 57.345 -0.317 0.000 1.266 172 W CB -0.729 28.337 29.460 -0.657 0.000 1.150 172 W HN 0.129 nan 8.180 nan 0.000 0.496 173 L N 1.442 122.688 121.223 0.039 0.000 2.017 173 L HA -0.186 4.151 4.340 -0.005 0.000 0.208 173 L C 2.859 179.666 176.870 -0.104 0.000 1.073 173 L CA 2.948 57.760 54.840 -0.046 0.000 0.745 173 L CB -1.467 40.786 42.059 0.323 0.000 0.894 173 L HN 0.170 nan 8.230 nan 0.000 0.432 174 S N -0.827 114.828 115.700 -0.075 0.000 2.383 174 S HA -0.209 4.258 4.470 -0.005 0.000 0.229 174 S C 1.877 176.355 174.600 -0.203 0.000 1.030 174 S CA 1.454 59.554 58.200 -0.166 0.000 1.002 174 S CB -0.900 61.884 63.200 -0.694 0.000 0.829 174 S HN 0.605 nan 8.310 nan 0.000 0.467 175 N N 1.206 119.724 118.700 -0.304 0.000 2.270 175 N HA 0.000 4.737 4.740 -0.005 0.000 0.181 175 N C 1.881 177.184 175.510 -0.345 0.000 1.016 175 N CA 1.010 53.883 53.050 -0.295 0.000 0.870 175 N CB -0.334 37.975 38.487 -0.296 0.000 0.979 175 N HN 0.499 nan 8.380 nan 0.000 0.431 176 Q N 0.695 120.180 119.800 -0.526 0.000 2.119 176 Q HA 0.034 4.371 4.340 -0.005 0.000 0.201 176 Q C 2.124 177.975 176.000 -0.249 0.000 0.972 176 Q CA 0.674 56.188 55.803 -0.482 0.000 0.847 176 Q CB -0.179 28.087 28.738 -0.785 0.000 0.903 176 Q HN 0.439 nan 8.270 nan 0.000 0.433 177 L N 0.484 121.606 121.223 -0.169 0.000 2.418 177 L HA 0.001 4.338 4.340 -0.005 0.000 0.218 177 L C 2.439 179.287 176.870 -0.036 0.000 1.125 177 L CA 0.491 55.292 54.840 -0.066 0.000 0.835 177 L CB -0.190 41.877 42.059 0.013 0.000 0.953 177 L HN 0.208 nan 8.230 nan 0.000 0.454 178 R N -0.463 120.003 120.500 -0.055 0.000 2.127 178 R HA -0.023 4.314 4.340 -0.005 0.000 0.217 178 R C 1.633 177.898 176.300 -0.058 0.000 1.074 178 R CA 0.876 56.955 56.100 -0.034 0.000 0.991 178 R CB -0.434 29.845 30.300 -0.036 0.000 0.895 178 R HN 0.297 nan 8.270 nan 0.000 0.450 179 N N 0.748 119.394 118.700 -0.090 0.000 2.188 179 N HA -0.115 4.622 4.740 -0.005 0.000 0.184 179 N C 0.273 175.740 175.510 -0.071 0.000 1.018 179 N CA 0.828 53.825 53.050 -0.089 0.000 0.858 179 N CB 0.083 38.502 38.487 -0.114 0.000 0.989 179 N HN 0.394 nan 8.380 nan 0.000 0.426 180 Q N 0.000 119.761 119.800 -0.065 0.000 2.315 180 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 180 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 180 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481