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 1xl9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIDFGTIATA MVTPFDINGN IDFAKTTKLV NYLIDNGTTA IVVGGTTGES DATA SEQUENCE PTLTSEEKVA LYRHVVSVVD KRVPVIAGTG SNNTHASIDL TKKATEVGVD DATA SEQUENCE AVMLVAPYYN KPSQEGMYQH FKAIAESTPL PVMLYNVPGR SIVQISVDTV DATA SEQUENCE VRLSEIENIV AIKDAGGDVL TMTEIIEKTA DDFAVYSGDD GLTLPAMAVG DATA SEQUENCE AKGIVSVASH VIGNEMQEMI AAFQAGEFKK AQKLHQLLVR VTDSLFMAPS DATA SEQUENCE PTPVKTALQM VGLDVGSVRL PLLPLTEEER VTLQSVMQSI PR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.221 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 I N 2.574 123.026 120.570 -0.197 0.000 3.060 2 I HA 0.214 4.381 4.170 -0.005 0.000 0.285 2 I C -1.030 174.819 176.117 -0.446 0.000 1.190 2 I CA 0.701 61.808 61.300 -0.322 0.000 1.363 2 I CB 0.752 38.508 38.000 -0.407 0.000 1.396 2 I HN 0.531 nan 8.210 nan 0.000 0.607 3 D N 4.213 124.326 120.400 -0.478 0.000 2.602 3 D HA 0.216 4.853 4.640 -0.005 0.000 0.245 3 D C -0.328 175.784 176.300 -0.313 0.000 1.325 3 D CA -0.367 53.407 54.000 -0.378 0.000 0.952 3 D CB 0.697 41.401 40.800 -0.161 0.000 1.317 3 D HN 0.266 nan 8.370 nan 0.000 0.577 4 F N 2.307 122.275 119.950 0.030 0.000 2.811 4 F HA 0.367 4.892 4.527 -0.004 0.000 0.301 4 F C 1.974 177.807 175.800 0.055 0.000 1.151 4 F CA 0.465 58.458 58.000 -0.012 0.000 1.412 4 F CB -0.464 38.441 39.000 -0.159 0.000 1.113 4 F HN 0.596 nan 8.300 nan 0.000 0.579 5 G N 0.827 109.756 108.800 0.215 0.000 2.562 5 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.250 5 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.250 5 G C 0.983 176.031 174.900 0.246 0.000 1.269 5 G CA 0.434 45.633 45.100 0.165 0.000 0.919 5 G HN 0.376 nan 8.290 nan 0.000 0.574 6 T N -1.949 112.700 114.554 0.159 0.000 3.037 6 T HA 0.526 4.873 4.350 -0.005 0.000 0.252 6 T C 1.127 175.931 174.700 0.174 0.000 1.073 6 T CA 1.186 63.370 62.100 0.140 0.000 1.091 6 T CB 0.261 69.166 68.868 0.061 0.000 0.935 6 T HN 0.819 nan 8.240 nan 0.000 0.488 7 I N 2.042 122.693 120.570 0.135 0.000 2.521 7 I HA 0.549 4.716 4.170 -0.005 0.000 0.277 7 I C -0.372 175.766 176.117 0.035 0.000 1.054 7 I CA -1.186 60.165 61.300 0.085 0.000 1.117 7 I CB 1.458 39.479 38.000 0.036 0.000 1.217 7 I HN 0.168 nan 8.210 nan 0.000 0.469 8 A N 4.349 127.167 122.820 -0.005 0.000 2.309 8 A HA 0.619 4.937 4.320 -0.005 0.000 0.290 8 A C 0.167 177.687 177.584 -0.107 0.000 1.206 8 A CA -0.102 51.866 52.037 -0.115 0.000 0.850 8 A CB 0.279 19.103 19.000 -0.293 0.000 1.118 8 A HN 0.569 nan 8.150 nan 0.000 0.523 9 T N 2.547 117.035 114.554 -0.110 0.000 2.767 9 T HA 0.479 4.826 4.350 -0.005 0.000 0.288 9 T C 0.473 175.126 174.700 -0.077 0.000 0.963 9 T CA 0.241 62.279 62.100 -0.104 0.000 1.019 9 T CB 1.147 69.902 68.868 -0.189 0.000 0.923 9 T HN 0.894 nan 8.240 nan 0.000 0.468 10 A N 5.187 128.005 122.820 -0.002 0.000 2.539 10 A HA 0.416 4.733 4.320 -0.005 0.000 0.306 10 A C 0.344 178.026 177.584 0.164 0.000 1.392 10 A CA -0.385 51.666 52.037 0.023 0.000 1.060 10 A CB -0.438 18.568 19.000 0.010 0.000 1.134 10 A HN 0.897 nan 8.150 nan 0.000 0.542 11 M N 4.617 124.275 119.600 0.097 0.000 2.162 11 M HA 0.310 4.788 4.480 -0.005 0.000 0.356 11 M C 0.423 176.788 176.300 0.109 0.000 1.303 11 M CA -0.450 54.948 55.300 0.163 0.000 1.116 11 M CB 0.679 33.310 32.600 0.051 0.000 1.632 11 M HN 0.664 nan 8.290 nan 0.000 0.469 12 V N 2.859 122.842 119.914 0.115 0.000 3.367 12 V HA 0.090 4.207 4.120 -0.005 0.000 0.304 12 V C 0.012 176.020 176.094 -0.143 0.000 1.131 12 V CA 0.007 62.251 62.300 -0.093 0.000 1.233 12 V CB 0.133 31.840 31.823 -0.193 0.000 1.021 12 V HN 0.878 nan 8.190 nan 0.000 0.497 13 T N 5.029 119.397 114.554 -0.310 0.000 2.963 13 T HA 0.467 4.814 4.350 -0.005 0.000 0.343 13 T C -2.611 171.602 174.700 -0.811 0.000 1.146 13 T CA -0.828 61.009 62.100 -0.438 0.000 1.016 13 T CB 1.089 69.734 68.868 -0.372 0.000 1.046 13 T HN 0.749 nan 8.240 nan 0.000 0.496 14 P HA 0.297 nan 4.420 nan 0.000 0.268 14 P C -0.838 176.173 177.300 -0.482 0.000 1.205 14 P CA -0.129 62.695 63.100 -0.460 0.000 0.771 14 P CB 0.330 31.892 31.700 -0.230 0.000 0.858 15 F N 0.825 120.715 119.950 -0.100 0.000 2.546 15 F HA 0.307 4.832 4.527 -0.002 0.000 0.320 15 F C 1.043 176.799 175.800 -0.073 0.000 1.076 15 F CA -0.984 56.958 58.000 -0.096 0.000 0.928 15 F CB 1.490 40.442 39.000 -0.080 0.000 1.189 15 F HN 0.289 nan 8.300 nan 0.000 0.465 16 D N 0.906 121.395 120.400 0.147 0.000 2.447 16 D HA 0.070 4.707 4.640 -0.005 0.000 0.265 16 D C 1.147 177.478 176.300 0.053 0.000 1.250 16 D CA -0.419 53.621 54.000 0.067 0.000 1.046 16 D CB 0.541 41.368 40.800 0.044 0.000 1.095 16 D HN 0.467 nan 8.370 nan 0.000 0.555 17 I N -0.177 120.408 120.570 0.025 0.000 2.300 17 I HA -0.300 3.867 4.170 -0.005 0.000 0.252 17 I C 1.058 177.172 176.117 -0.004 0.000 1.119 17 I CA 1.774 63.080 61.300 0.010 0.000 1.384 17 I CB -0.590 37.413 38.000 0.004 0.000 1.062 17 I HN 0.423 nan 8.210 nan 0.000 0.426 18 N N -0.301 118.393 118.700 -0.011 0.000 2.353 18 N HA 0.227 4.964 4.740 -0.005 0.000 0.185 18 N C 1.059 176.521 175.510 -0.081 0.000 1.098 18 N CA 0.623 53.651 53.050 -0.037 0.000 0.872 18 N CB 0.506 38.976 38.487 -0.030 0.000 0.970 18 N HN 0.462 nan 8.380 nan 0.000 0.467 19 G N 0.524 109.271 108.800 -0.089 0.000 2.141 19 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.231 19 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.231 19 G C -0.432 174.241 174.900 -0.377 0.000 0.984 19 G CA -0.392 44.553 45.100 -0.260 0.000 0.660 19 G HN 0.324 nan 8.290 nan 0.000 0.525 20 N N -0.363 118.259 118.700 -0.130 0.000 2.495 20 N HA 0.618 5.355 4.740 -0.005 0.000 0.280 20 N C 0.696 176.265 175.510 0.097 0.000 1.168 20 N CA -0.702 52.315 53.050 -0.056 0.000 0.978 20 N CB 1.017 39.502 38.487 -0.004 0.000 1.191 20 N HN 0.233 nan 8.380 nan 0.000 0.497 21 I N 0.640 121.255 120.570 0.075 0.000 2.710 21 I HA -0.069 4.098 4.170 -0.005 0.000 0.286 21 I C 0.133 176.127 176.117 -0.206 0.000 1.181 21 I CA 0.540 61.795 61.300 -0.075 0.000 1.430 21 I CB 0.218 37.941 38.000 -0.463 0.000 1.367 21 I HN 0.473 nan 8.210 nan 0.000 0.577 22 D N 6.474 126.749 120.400 -0.208 0.000 2.412 22 D HA 0.182 4.819 4.640 -0.005 0.000 0.224 22 D C 0.310 176.491 176.300 -0.197 0.000 1.093 22 D CA -0.273 53.659 54.000 -0.113 0.000 0.850 22 D CB 0.664 41.439 40.800 -0.042 0.000 1.046 22 D HN 0.285 nan 8.370 nan 0.000 0.507 23 F N 2.027 121.919 119.950 -0.097 0.000 2.512 23 F HA 0.126 4.651 4.527 -0.005 0.000 0.296 23 F C 2.359 178.101 175.800 -0.097 0.000 1.110 23 F CA 0.350 58.205 58.000 -0.243 0.000 1.446 23 F CB 0.118 38.821 39.000 -0.496 0.000 1.092 23 F HN 0.500 nan 8.300 nan 0.000 0.554 24 A N -0.249 122.649 122.820 0.130 0.000 1.929 24 A HA -0.131 4.186 4.320 -0.005 0.000 0.216 24 A C 2.097 179.734 177.584 0.089 0.000 1.176 24 A CA 1.351 53.457 52.037 0.114 0.000 0.628 24 A CB -0.372 18.673 19.000 0.076 0.000 0.816 24 A HN 0.153 nan 8.150 nan 0.000 0.444 25 K N -0.430 119.995 120.400 0.042 0.000 2.062 25 K HA -0.033 4.284 4.320 -0.005 0.000 0.205 25 K C 1.957 178.566 176.600 0.015 0.000 1.051 25 K CA 1.766 58.057 56.287 0.007 0.000 0.941 25 K CB -0.625 31.854 32.500 -0.034 0.000 0.719 25 K HN 0.427 nan 8.250 nan 0.000 0.440 26 T N -0.079 114.490 114.554 0.024 0.000 2.778 26 T HA -0.145 4.202 4.350 -0.005 0.000 0.269 26 T C 1.613 176.402 174.700 0.149 0.000 1.050 26 T CA 1.904 64.050 62.100 0.076 0.000 1.137 26 T CB -0.345 68.597 68.868 0.124 0.000 0.860 26 T HN 0.298 nan 8.240 nan 0.000 0.468 27 T N 1.267 115.942 114.554 0.200 0.000 2.937 27 T HA 0.051 4.398 4.350 -0.005 0.000 0.260 27 T C 2.029 176.780 174.700 0.085 0.000 1.051 27 T CA 0.674 62.865 62.100 0.151 0.000 1.141 27 T CB -0.001 68.987 68.868 0.201 0.000 0.879 27 T HN 0.405 nan 8.240 nan 0.000 0.459 28 K N 0.935 121.377 120.400 0.069 0.000 2.025 28 K HA 0.083 4.400 4.320 -0.005 0.000 0.207 28 K C 2.243 178.882 176.600 0.064 0.000 1.049 28 K CA 0.798 57.116 56.287 0.051 0.000 0.933 28 K CB -0.339 32.172 32.500 0.019 0.000 0.714 28 K HN 0.215 nan 8.250 nan 0.000 0.438 29 L N 1.240 122.488 121.223 0.042 0.000 2.012 29 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 29 L C 2.223 179.154 176.870 0.102 0.000 1.073 29 L CA 1.438 56.315 54.840 0.062 0.000 0.748 29 L CB -0.260 41.816 42.059 0.027 0.000 0.891 29 L HN 0.025 nan 8.230 nan 0.000 0.431 30 V N 0.311 120.262 119.914 0.062 0.000 2.407 30 V HA -0.278 3.840 4.120 -0.005 0.000 0.248 30 V C 2.274 178.391 176.094 0.039 0.000 1.055 30 V CA 1.775 64.095 62.300 0.034 0.000 1.049 30 V CB -0.722 31.105 31.823 0.008 0.000 0.662 30 V HN 0.514 nan 8.190 nan 0.000 0.455 31 N N -0.664 118.072 118.700 0.059 0.000 2.142 31 N HA -0.169 4.568 4.740 -0.005 0.000 0.186 31 N C 1.780 177.335 175.510 0.075 0.000 1.023 31 N CA 1.704 54.786 53.050 0.053 0.000 0.852 31 N CB -0.449 38.071 38.487 0.055 0.000 0.998 31 N HN 0.657 nan 8.380 nan 0.000 0.424 32 Y N 1.984 122.273 120.300 -0.019 0.000 2.128 32 Y HA -0.130 4.418 4.550 -0.004 0.000 0.284 32 Y C 2.223 178.100 175.900 -0.038 0.000 1.154 32 Y CA 1.435 59.522 58.100 -0.022 0.000 1.149 32 Y CB -0.487 37.963 38.460 -0.017 0.000 0.976 32 Y HN -0.038 nan 8.280 nan 0.000 0.505 33 L N -0.060 121.172 121.223 0.015 0.000 2.012 33 L HA -0.287 4.050 4.340 -0.005 0.000 0.210 33 L C 2.495 179.268 176.870 -0.161 0.000 1.073 33 L CA 1.810 56.573 54.840 -0.129 0.000 0.748 33 L CB -0.690 41.329 42.059 -0.067 0.000 0.891 33 L HN 0.339 nan 8.230 nan 0.000 0.431 34 I N -0.191 120.323 120.570 -0.092 0.000 2.286 34 I HA -0.281 3.886 4.170 -0.005 0.000 0.248 34 I C 2.041 178.099 176.117 -0.097 0.000 1.115 34 I CA 1.378 62.632 61.300 -0.077 0.000 1.392 34 I CB -0.445 37.531 38.000 -0.041 0.000 1.065 34 I HN 0.289 nan 8.210 nan 0.000 0.418 35 D N 0.976 121.305 120.400 -0.117 0.000 2.350 35 D HA -0.122 4.516 4.640 -0.005 0.000 0.216 35 D C 0.980 177.167 176.300 -0.189 0.000 0.968 35 D CA 0.928 54.853 54.000 -0.126 0.000 0.894 35 D CB -0.051 40.691 40.800 -0.096 0.000 0.909 35 D HN 0.274 nan 8.370 nan 0.000 0.520 36 N N -1.119 117.419 118.700 -0.271 0.000 2.433 36 N HA 0.258 4.995 4.740 -0.005 0.000 0.270 36 N C 0.430 175.820 175.510 -0.199 0.000 1.354 36 N CA 0.418 53.286 53.050 -0.302 0.000 0.889 36 N CB 1.540 39.669 38.487 -0.596 0.000 1.285 36 N HN 0.189 nan 8.380 nan 0.000 0.503 37 G N 0.548 109.268 108.800 -0.132 0.000 2.179 37 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.220 37 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.220 37 G C 0.184 175.046 174.900 -0.064 0.000 0.990 37 G CA -0.245 44.807 45.100 -0.080 0.000 0.646 37 G HN 0.263 nan 8.290 nan 0.000 0.517 38 T N 1.880 116.382 114.554 -0.087 0.000 2.779 38 T HA 0.454 4.801 4.350 -0.005 0.000 0.296 38 T C 1.529 176.206 174.700 -0.039 0.000 0.938 38 T CA 0.877 62.935 62.100 -0.070 0.000 1.119 38 T CB 1.289 70.097 68.868 -0.100 0.000 0.891 38 T HN 0.714 nan 8.240 nan 0.000 0.526 39 T N -0.439 114.110 114.554 -0.009 0.000 3.054 39 T HA 0.615 4.962 4.350 -0.005 0.000 0.255 39 T C 0.358 175.084 174.700 0.043 0.000 1.035 39 T CA -0.078 62.034 62.100 0.021 0.000 0.941 39 T CB 0.306 69.204 68.868 0.049 0.000 1.026 39 T HN 0.739 nan 8.240 nan 0.000 0.533 40 A N 0.693 123.519 122.820 0.010 0.000 2.599 40 A HA 0.700 5.018 4.320 -0.005 0.000 0.294 40 A C -1.724 175.815 177.584 -0.074 0.000 1.055 40 A CA -0.987 51.052 52.037 0.003 0.000 0.683 40 A CB 0.927 19.955 19.000 0.047 0.000 1.278 40 A HN 0.382 nan 8.150 nan 0.000 0.412 41 I N 1.471 121.988 120.570 -0.088 0.000 2.465 41 I HA 0.445 4.612 4.170 -0.005 0.000 0.291 41 I C -0.732 175.304 176.117 -0.135 0.000 1.014 41 I CA -1.108 60.131 61.300 -0.101 0.000 1.093 41 I CB 2.103 40.066 38.000 -0.061 0.000 1.267 41 I HN 0.354 nan 8.210 nan 0.000 0.431 42 V N 6.800 126.628 119.914 -0.144 0.000 2.383 42 V HA 0.313 4.431 4.120 -0.005 0.000 0.275 42 V C 0.113 176.174 176.094 -0.055 0.000 1.036 42 V CA -0.637 61.574 62.300 -0.148 0.000 0.889 42 V CB 1.334 33.040 31.823 -0.194 0.000 0.985 42 V HN 0.405 nan 8.190 nan 0.000 0.459 43 V N 3.336 123.239 119.914 -0.019 0.000 2.435 43 V HA 0.737 4.855 4.120 -0.005 0.000 0.290 43 V C 1.066 177.276 176.094 0.194 0.000 1.030 43 V CA 0.085 62.442 62.300 0.095 0.000 0.881 43 V CB 0.946 32.880 31.823 0.187 0.000 0.983 43 V HN 1.194 nan 8.190 nan 0.000 0.445 44 G N 3.414 112.319 108.800 0.175 0.000 2.338 44 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.296 44 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.296 44 G C 0.427 175.424 174.900 0.162 0.000 1.040 44 G CA 0.228 45.441 45.100 0.188 0.000 1.004 44 G HN 1.350 nan 8.290 nan 0.000 0.509 45 G N -1.113 107.746 108.800 0.097 0.000 2.583 45 G HA2 0.623 4.580 3.960 -0.005 0.000 0.280 45 G HA3 0.623 4.580 3.960 -0.005 0.000 0.280 45 G C 1.252 176.207 174.900 0.091 0.000 1.376 45 G CA 0.784 45.941 45.100 0.096 0.000 1.043 45 G HN 0.593 nan 8.290 nan 0.000 0.538 46 T N 0.175 114.801 114.554 0.120 0.000 2.653 46 T HA -0.198 4.149 4.350 -0.005 0.000 0.268 46 T C 2.344 177.077 174.700 0.056 0.000 1.035 46 T CA 2.213 64.370 62.100 0.096 0.000 1.154 46 T CB -0.575 68.389 68.868 0.161 0.000 0.862 46 T HN 0.415 nan 8.240 nan 0.000 0.441 47 T N 0.826 115.408 114.554 0.048 0.000 3.055 47 T HA 0.131 4.478 4.350 -0.005 0.000 0.265 47 T C 1.997 176.678 174.700 -0.031 0.000 1.111 47 T CA 0.864 62.965 62.100 0.001 0.000 1.118 47 T CB -0.331 68.543 68.868 0.010 0.000 0.909 47 T HN 0.556 nan 8.240 nan 0.000 0.501 48 G N 0.868 109.668 108.800 -0.001 0.000 3.088 48 G HA2 0.153 4.111 3.960 -0.005 0.000 0.212 48 G HA3 0.153 4.111 3.960 -0.005 0.000 0.212 48 G C 0.138 175.041 174.900 0.005 0.000 1.173 48 G CA -0.334 44.755 45.100 -0.019 0.000 0.779 48 G HN 0.556 nan 8.290 nan 0.000 0.540 49 E N -0.049 120.167 120.200 0.026 0.000 2.476 49 E HA -0.291 4.056 4.350 -0.005 0.000 0.251 49 E C 1.872 178.519 176.600 0.078 0.000 1.130 49 E CA 0.260 56.701 56.400 0.068 0.000 0.736 49 E CB -1.651 28.140 29.700 0.152 0.000 1.298 49 E HN 0.641 nan 8.360 nan 0.000 0.400 50 S N -0.613 115.125 115.700 0.064 0.000 2.380 50 S HA -0.173 4.294 4.470 -0.005 0.000 0.229 50 S C -0.547 174.083 174.600 0.051 0.000 1.043 50 S CA 1.364 59.608 58.200 0.073 0.000 1.038 50 S CB -0.860 62.399 63.200 0.098 0.000 0.872 50 S HN 0.188 nan 8.310 nan 0.000 0.456 51 P HA -0.068 nan 4.420 nan 0.000 0.217 51 P C 1.446 178.749 177.300 0.004 0.000 1.148 51 P CA 2.001 65.094 63.100 -0.011 0.000 0.828 51 P CB -0.555 31.109 31.700 -0.060 0.000 0.783 52 T N -5.763 108.799 114.554 0.013 0.000 3.054 52 T HA 0.238 4.585 4.350 -0.005 0.000 0.255 52 T C 0.453 175.150 174.700 -0.006 0.000 1.035 52 T CA -0.295 61.800 62.100 -0.007 0.000 0.941 52 T CB -0.341 68.514 68.868 -0.023 0.000 1.026 52 T HN -0.217 nan 8.240 nan 0.000 0.533 53 L N 3.926 125.167 121.223 0.030 0.000 2.371 53 L HA 0.459 4.796 4.340 -0.005 0.000 0.272 53 L C 1.022 177.898 176.870 0.010 0.000 1.124 53 L CA -0.062 54.794 54.840 0.026 0.000 0.816 53 L CB 1.119 43.205 42.059 0.045 0.000 1.129 53 L HN 0.425 nan 8.230 nan 0.000 0.448 54 T N -1.232 113.320 114.554 -0.003 0.000 2.874 54 T HA 0.166 4.513 4.350 -0.005 0.000 0.281 54 T C 1.241 175.938 174.700 -0.005 0.000 0.994 54 T CA -0.079 62.022 62.100 0.001 0.000 1.015 54 T CB 0.959 69.825 68.868 -0.004 0.000 1.028 54 T HN 0.485 nan 8.240 nan 0.000 0.523 55 S N 0.205 115.910 115.700 0.008 0.000 2.399 55 S HA -0.119 4.348 4.470 -0.005 0.000 0.231 55 S C 1.765 176.354 174.600 -0.019 0.000 1.022 55 S CA 1.477 59.681 58.200 0.006 0.000 0.983 55 S CB -0.672 62.550 63.200 0.036 0.000 0.803 55 S HN 0.800 nan 8.310 nan 0.000 0.480 56 E N 1.290 121.486 120.200 -0.007 0.000 2.047 56 E HA -0.076 4.271 4.350 -0.005 0.000 0.191 56 E C 2.070 178.663 176.600 -0.011 0.000 0.987 56 E CA 1.321 57.719 56.400 -0.004 0.000 0.799 56 E CB -0.325 29.379 29.700 0.008 0.000 0.752 56 E HN 0.598 nan 8.360 nan 0.000 0.449 57 E N 0.711 120.907 120.200 -0.007 0.000 2.058 57 E HA -0.221 4.126 4.350 -0.005 0.000 0.194 57 E C 1.957 178.500 176.600 -0.094 0.000 0.997 57 E CA 1.346 57.746 56.400 0.001 0.000 0.801 57 E CB -0.088 29.616 29.700 0.008 0.000 0.746 57 E HN 0.145 nan 8.360 nan 0.000 0.450 58 K N 0.203 120.488 120.400 -0.192 0.000 2.063 58 K HA -0.157 4.160 4.320 -0.005 0.000 0.208 58 K C 2.131 178.183 176.600 -0.914 0.000 1.048 58 K CA 1.393 57.364 56.287 -0.527 0.000 0.928 58 K CB -0.099 32.159 32.500 -0.404 0.000 0.713 58 K HN 0.001 nan 8.250 nan 0.000 0.442 59 V N 0.995 120.654 119.914 -0.425 0.000 2.453 59 V HA -0.194 3.923 4.120 -0.005 0.000 0.247 59 V C 2.276 178.349 176.094 -0.035 0.000 1.048 59 V CA 1.813 64.004 62.300 -0.181 0.000 1.049 59 V CB -0.563 31.259 31.823 -0.002 0.000 0.672 59 V HN 0.351 nan 8.190 nan 0.000 0.457 60 A N 0.113 122.936 122.820 0.004 0.000 1.883 60 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 60 A C 2.178 179.918 177.584 0.260 0.000 1.186 60 A CA 2.189 54.301 52.037 0.124 0.000 0.624 60 A CB -0.628 18.492 19.000 0.200 0.000 0.822 60 A HN 0.440 nan 8.150 nan 0.000 0.444 61 L N -1.359 119.979 121.223 0.192 0.000 2.046 61 L HA -0.145 4.192 4.340 -0.005 0.000 0.208 61 L C 2.345 179.370 176.870 0.257 0.000 1.077 61 L CA 1.863 56.831 54.840 0.213 0.000 0.747 61 L CB -0.780 41.284 42.059 0.008 0.000 0.896 61 L HN 0.480 nan 8.230 nan 0.000 0.432 62 Y N -0.133 120.253 120.300 0.143 0.000 2.181 62 Y HA -0.195 4.352 4.550 -0.004 0.000 0.288 62 Y C 2.877 178.838 175.900 0.102 0.000 1.146 62 Y CA 1.507 59.665 58.100 0.097 0.000 1.164 62 Y CB -1.081 37.420 38.460 0.069 0.000 0.982 62 Y HN 0.257 nan 8.280 nan 0.000 0.515 63 R N -0.514 120.149 120.500 0.273 0.000 2.066 63 R HA -0.190 4.148 4.340 -0.005 0.000 0.232 63 R C 2.368 178.779 176.300 0.185 0.000 1.131 63 R CA 1.643 57.855 56.100 0.185 0.000 0.955 63 R CB -0.678 29.703 30.300 0.136 0.000 0.851 63 R HN 0.476 nan 8.270 nan 0.000 0.432 64 H N -0.004 119.156 119.070 0.151 0.000 2.353 64 H HA -0.071 4.482 4.556 -0.005 0.000 0.300 64 H C 1.860 177.275 175.328 0.145 0.000 1.090 64 H CA 1.831 57.974 56.048 0.159 0.000 1.327 64 H CB 0.320 30.273 29.762 0.318 0.000 1.383 64 H HN 0.126 nan 8.280 nan 0.000 0.508 65 V N 0.515 120.476 119.914 0.078 0.000 2.453 65 V HA -0.190 3.927 4.120 -0.005 0.000 0.247 65 V C 2.874 178.952 176.094 -0.026 0.000 1.048 65 V CA 1.095 63.384 62.300 -0.019 0.000 1.049 65 V CB -0.441 31.427 31.823 0.073 0.000 0.672 65 V HN 0.231 nan 8.190 nan 0.000 0.457 66 V N 1.056 120.988 119.914 0.030 0.000 2.282 66 V HA -0.299 3.818 4.120 -0.005 0.000 0.249 66 V C 2.809 178.895 176.094 -0.015 0.000 1.057 66 V CA 2.649 64.958 62.300 0.016 0.000 1.032 66 V CB -0.789 31.060 31.823 0.044 0.000 0.645 66 V HN 0.792 nan 8.190 nan 0.000 0.447 67 S N -0.415 115.268 115.700 -0.028 0.000 2.355 67 S HA -0.159 4.308 4.470 -0.005 0.000 0.222 67 S C 1.940 176.495 174.600 -0.074 0.000 1.031 67 S CA 1.823 59.999 58.200 -0.039 0.000 0.993 67 S CB -0.555 62.635 63.200 -0.017 0.000 0.859 67 S HN 0.302 nan 8.310 nan 0.000 0.453 68 V N 1.700 121.517 119.914 -0.160 0.000 2.427 68 V HA -0.090 4.027 4.120 -0.005 0.000 0.248 68 V C 2.700 178.749 176.094 -0.074 0.000 1.051 68 V CA 1.463 63.678 62.300 -0.141 0.000 1.048 68 V CB -0.804 30.877 31.823 -0.238 0.000 0.666 68 V HN 0.452 nan 8.190 nan 0.000 0.456 69 V N -0.406 119.470 119.914 -0.064 0.000 2.261 69 V HA -0.215 3.902 4.120 -0.005 0.000 0.246 69 V C 1.416 177.496 176.094 -0.024 0.000 1.047 69 V CA 1.945 64.224 62.300 -0.035 0.000 1.015 69 V CB -0.626 31.182 31.823 -0.025 0.000 0.642 69 V HN 0.807 nan 8.190 nan 0.000 0.446 70 D N -0.486 119.902 120.400 -0.021 0.000 2.737 70 D HA -0.189 4.449 4.640 -0.005 0.000 0.243 70 D C 0.610 176.905 176.300 -0.009 0.000 1.109 70 D CA 0.665 54.657 54.000 -0.013 0.000 0.702 70 D CB -0.907 39.885 40.800 -0.013 0.000 1.068 70 D HN 0.441 nan 8.370 nan 0.000 0.432 71 K N -1.381 119.016 120.400 -0.006 0.000 3.274 71 K HA -0.277 4.041 4.320 -0.005 0.000 0.305 71 K C 1.494 178.092 176.600 -0.005 0.000 1.225 71 K CA 1.428 57.713 56.287 -0.004 0.000 0.904 71 K CB -1.573 30.925 32.500 -0.004 0.000 1.227 71 K HN 0.628 nan 8.250 nan 0.000 0.453 72 R N -0.061 120.435 120.500 -0.007 0.000 2.148 72 R HA 0.033 4.370 4.340 -0.005 0.000 0.227 72 R C 0.831 177.129 176.300 -0.004 0.000 1.103 72 R CA 1.070 57.165 56.100 -0.008 0.000 0.983 72 R CB 0.287 30.581 30.300 -0.011 0.000 0.874 72 R HN 0.036 nan 8.270 nan 0.000 0.451 73 V N 0.458 120.373 119.914 0.002 0.000 2.950 73 V HA 0.205 4.323 4.120 -0.005 0.000 0.295 73 V C -2.576 173.537 176.094 0.031 0.000 1.297 73 V CA -2.072 60.237 62.300 0.014 0.000 0.962 73 V CB 2.592 34.416 31.823 0.002 0.000 1.081 73 V HN -0.080 nan 8.190 nan 0.000 0.432 74 P HA 0.183 nan 4.420 nan 0.000 0.266 74 P C -1.117 176.218 177.300 0.059 0.000 1.195 74 P CA 0.099 63.268 63.100 0.115 0.000 0.768 74 P CB 0.477 32.354 31.700 0.296 0.000 0.838 75 V N 5.272 125.201 119.914 0.025 0.000 2.357 75 V HA 0.338 4.455 4.120 -0.005 0.000 0.284 75 V C 0.258 176.302 176.094 -0.083 0.000 1.018 75 V CA -0.355 61.924 62.300 -0.034 0.000 0.841 75 V CB 0.879 32.689 31.823 -0.021 0.000 0.991 75 V HN 0.362 nan 8.190 nan 0.000 0.437 76 I N 4.295 124.768 120.570 -0.163 0.000 2.339 76 I HA 0.679 4.846 4.170 -0.005 0.000 0.290 76 I C 0.531 176.506 176.117 -0.237 0.000 0.994 76 I CA -0.451 60.706 61.300 -0.238 0.000 1.191 76 I CB 1.620 39.380 38.000 -0.400 0.000 1.343 76 I HN 0.622 nan 8.210 nan 0.000 0.458 77 A N 4.307 126.940 122.820 -0.313 0.000 2.301 77 A HA 0.614 4.931 4.320 -0.005 0.000 0.298 77 A C 0.732 178.163 177.584 -0.255 0.000 1.185 77 A CA -0.493 51.250 52.037 -0.490 0.000 0.830 77 A CB 0.663 18.993 19.000 -1.117 0.000 1.112 77 A HN 0.912 nan 8.150 nan 0.000 0.508 78 G N 1.650 110.402 108.800 -0.079 0.000 3.008 78 G HA2 0.316 4.273 3.960 -0.005 0.000 0.272 78 G HA3 0.316 4.273 3.960 -0.005 0.000 0.272 78 G C 0.874 175.860 174.900 0.143 0.000 0.764 78 G CA 0.564 45.702 45.100 0.063 0.000 2.029 78 G HN 1.021 nan 8.290 nan 0.000 0.587 79 T N -0.880 113.720 114.554 0.076 0.000 3.113 79 T HA 0.190 4.537 4.350 -0.005 0.000 0.256 79 T C 1.283 176.078 174.700 0.158 0.000 1.131 79 T CA 0.248 62.426 62.100 0.130 0.000 1.074 79 T CB 0.526 69.424 68.868 0.050 0.000 0.944 79 T HN 0.337 nan 8.240 nan 0.000 0.516 80 G N 1.243 110.156 108.800 0.188 0.000 2.372 80 G HA2 0.508 4.465 3.960 -0.005 0.000 0.283 80 G HA3 0.508 4.465 3.960 -0.005 0.000 0.283 80 G C -0.209 174.858 174.900 0.279 0.000 1.177 80 G CA -0.122 45.120 45.100 0.238 0.000 0.842 80 G HN 0.613 nan 8.290 nan 0.000 0.503 81 S N -0.283 115.566 115.700 0.249 0.000 2.900 81 S HA 0.318 4.785 4.470 -0.005 0.000 0.320 81 S C 0.822 175.393 174.600 -0.047 0.000 1.130 81 S CA -0.401 57.932 58.200 0.221 0.000 0.863 81 S CB 1.110 64.437 63.200 0.212 0.000 1.295 81 S HN 0.735 nan 8.310 nan 0.000 0.596 82 N N 0.007 118.451 118.700 -0.426 0.000 2.434 82 N HA 0.027 4.764 4.740 -0.005 0.000 0.196 82 N C -0.137 175.246 175.510 -0.212 0.000 1.183 82 N CA -0.213 52.528 53.050 -0.515 0.000 0.849 82 N CB -0.166 37.826 38.487 -0.824 0.000 0.992 82 N HN 0.434 nan 8.380 nan 0.000 0.460 83 N N 0.551 119.233 118.700 -0.030 0.000 2.491 83 N HA 0.144 4.881 4.740 -0.005 0.000 0.274 83 N C 0.168 175.758 175.510 0.133 0.000 1.023 83 N CA -0.330 52.748 53.050 0.047 0.000 0.902 83 N CB 1.771 40.294 38.487 0.060 0.000 1.267 83 N HN -0.072 nan 8.380 nan 0.000 0.503 84 T N 1.551 116.202 114.554 0.162 0.000 2.708 84 T HA -0.165 4.182 4.350 -0.005 0.000 0.266 84 T C 1.402 176.136 174.700 0.056 0.000 1.037 84 T CA 1.570 63.741 62.100 0.119 0.000 1.146 84 T CB -0.416 68.532 68.868 0.133 0.000 0.865 84 T HN 0.741 nan 8.240 nan 0.000 0.435 85 H N 1.201 120.278 119.070 0.011 0.000 2.357 85 H HA 0.146 4.699 4.556 -0.005 0.000 0.301 85 H C 2.252 177.590 175.328 0.016 0.000 1.082 85 H CA 1.344 57.396 56.048 0.006 0.000 1.342 85 H CB -0.335 29.432 29.762 0.008 0.000 1.389 85 H HN 0.307 nan 8.280 nan 0.000 0.511 86 A N -0.345 122.579 122.820 0.175 0.000 1.972 86 A HA -0.157 4.161 4.320 -0.005 0.000 0.219 86 A C 2.471 180.085 177.584 0.050 0.000 1.169 86 A CA 1.772 53.880 52.037 0.118 0.000 0.635 86 A CB -0.594 18.483 19.000 0.129 0.000 0.810 86 A HN 0.510 nan 8.150 nan 0.000 0.446 87 S N -0.532 115.189 115.700 0.035 0.000 2.377 87 S HA 0.026 4.493 4.470 -0.005 0.000 0.223 87 S C 1.779 176.362 174.600 -0.028 0.000 1.030 87 S CA 0.931 59.145 58.200 0.023 0.000 0.970 87 S CB -0.375 62.829 63.200 0.007 0.000 0.830 87 S HN 0.533 nan 8.310 nan 0.000 0.473 88 I N 1.724 122.242 120.570 -0.087 0.000 2.208 88 I HA -0.259 3.908 4.170 -0.005 0.000 0.245 88 I C 2.333 178.388 176.117 -0.103 0.000 1.097 88 I CA 1.587 62.819 61.300 -0.113 0.000 1.363 88 I CB -0.272 37.627 38.000 -0.168 0.000 1.051 88 I HN 0.285 nan 8.210 nan 0.000 0.413 89 D N 0.560 120.881 120.400 -0.132 0.000 2.084 89 D HA -0.230 4.407 4.640 -0.005 0.000 0.194 89 D C 2.012 178.312 176.300 0.000 0.000 0.990 89 D CA 1.151 55.102 54.000 -0.082 0.000 0.826 89 D CB 0.012 40.767 40.800 -0.075 0.000 0.971 89 D HN 0.144 nan 8.370 nan 0.000 0.453 90 L N 0.023 121.269 121.223 0.038 0.000 2.217 90 L HA -0.004 4.333 4.340 -0.005 0.000 0.211 90 L C 2.089 179.020 176.870 0.101 0.000 1.107 90 L CA 1.511 56.412 54.840 0.100 0.000 0.783 90 L CB -0.768 41.377 42.059 0.142 0.000 0.919 90 L HN 0.029 nan 8.230 nan 0.000 0.442 91 T N -0.199 114.383 114.554 0.046 0.000 2.674 91 T HA -0.209 4.138 4.350 -0.005 0.000 0.265 91 T C 1.843 176.551 174.700 0.013 0.000 1.039 91 T CA 1.905 64.014 62.100 0.016 0.000 1.150 91 T CB -0.127 68.737 68.868 -0.007 0.000 0.864 91 T HN 0.363 nan 8.240 nan 0.000 0.427 92 K N 0.866 121.270 120.400 0.007 0.000 2.152 92 K HA -0.076 4.241 4.320 -0.005 0.000 0.206 92 K C 2.362 178.982 176.600 0.034 0.000 1.048 92 K CA 1.125 57.418 56.287 0.009 0.000 0.933 92 K CB -0.062 32.435 32.500 -0.005 0.000 0.721 92 K HN 0.308 nan 8.250 nan 0.000 0.447 93 K N 0.383 120.819 120.400 0.060 0.000 2.103 93 K HA -0.045 4.272 4.320 -0.005 0.000 0.204 93 K C 2.244 178.922 176.600 0.128 0.000 1.052 93 K CA 1.043 57.384 56.287 0.091 0.000 0.945 93 K CB -0.076 32.489 32.500 0.108 0.000 0.722 93 K HN 0.105 nan 8.250 nan 0.000 0.443 94 A N 1.223 124.129 122.820 0.143 0.000 1.902 94 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 94 A C 2.210 179.807 177.584 0.023 0.000 1.181 94 A CA 1.990 54.081 52.037 0.090 0.000 0.623 94 A CB -1.006 17.921 19.000 -0.122 0.000 0.818 94 A HN 0.245 nan 8.150 nan 0.000 0.443 95 T N -0.058 114.502 114.554 0.010 0.000 2.684 95 T HA -0.149 4.199 4.350 -0.005 0.000 0.267 95 T C 1.775 176.487 174.700 0.021 0.000 1.036 95 T CA 1.477 63.580 62.100 0.006 0.000 1.148 95 T CB -0.264 68.606 68.868 0.003 0.000 0.863 95 T HN 0.425 nan 8.240 nan 0.000 0.436 96 E N 1.005 121.224 120.200 0.033 0.000 2.338 96 E HA -0.058 4.289 4.350 -0.005 0.000 0.197 96 E C 2.182 178.809 176.600 0.045 0.000 1.007 96 E CA 0.598 57.019 56.400 0.035 0.000 0.849 96 E CB -0.104 29.617 29.700 0.035 0.000 0.774 96 E HN 0.560 nan 8.360 nan 0.000 0.506 97 V N -3.460 116.493 119.914 0.065 0.000 3.633 97 V HA 0.366 4.483 4.120 -0.005 0.000 0.283 97 V C 1.145 177.274 176.094 0.058 0.000 1.305 97 V CA 0.576 62.920 62.300 0.074 0.000 1.153 97 V CB -0.179 31.717 31.823 0.122 0.000 0.950 97 V HN 0.159 nan 8.190 nan 0.000 0.432 98 G N 0.857 109.680 108.800 0.037 0.000 2.149 98 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.235 98 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.235 98 G C 0.110 175.018 174.900 0.013 0.000 1.018 98 G CA 0.354 45.467 45.100 0.022 0.000 0.728 98 G HN 1.749 nan 8.290 nan 0.000 0.508 99 V N -2.830 117.083 119.914 -0.002 0.000 3.096 99 V HA 0.495 4.612 4.120 -0.005 0.000 0.306 99 V C 1.134 177.216 176.094 -0.020 0.000 1.088 99 V CA 0.659 62.940 62.300 -0.031 0.000 1.129 99 V CB 1.159 32.913 31.823 -0.114 0.000 1.014 99 V HN 0.135 nan 8.190 nan 0.000 0.486 100 D N 1.885 122.280 120.400 -0.007 0.000 2.301 100 D HA 0.393 5.030 4.640 -0.005 0.000 0.206 100 D C 0.631 176.962 176.300 0.051 0.000 0.979 100 D CA 1.567 55.585 54.000 0.029 0.000 0.874 100 D CB 1.075 41.913 40.800 0.062 0.000 0.968 100 D HN 0.972 nan 8.370 nan 0.000 0.510 101 A N 0.203 123.034 122.820 0.018 0.000 2.586 101 A HA 0.528 4.845 4.320 -0.005 0.000 0.290 101 A C -1.300 176.236 177.584 -0.080 0.000 1.086 101 A CA -0.705 51.343 52.037 0.018 0.000 0.665 101 A CB 1.354 20.439 19.000 0.143 0.000 1.279 101 A HN -0.049 nan 8.150 nan 0.000 0.423 102 V N -1.703 118.168 119.914 -0.071 0.000 2.680 102 V HA 0.870 4.987 4.120 -0.005 0.000 0.309 102 V C -0.286 175.757 176.094 -0.086 0.000 1.052 102 V CA -0.663 61.579 62.300 -0.097 0.000 0.908 102 V CB 1.437 33.224 31.823 -0.059 0.000 1.001 102 V HN 1.187 nan 8.190 nan 0.000 0.431 103 M N 5.139 124.687 119.600 -0.088 0.000 2.238 103 M HA 0.646 5.123 4.480 -0.005 0.000 0.350 103 M C -1.397 174.956 176.300 0.088 0.000 1.138 103 M CA -0.252 55.020 55.300 -0.047 0.000 1.040 103 M CB 1.134 33.673 32.600 -0.102 0.000 1.639 103 M HN 0.741 nan 8.290 nan 0.000 0.451 104 L N 6.394 127.715 121.223 0.163 0.000 2.366 104 L HA 0.444 4.781 4.340 -0.005 0.000 0.266 104 L C -0.419 176.742 176.870 0.486 0.000 1.010 104 L CA -0.986 54.052 54.840 0.331 0.000 0.879 104 L CB 1.301 43.595 42.059 0.391 0.000 1.228 104 L HN 0.533 nan 8.230 nan 0.000 0.439 105 V N 3.100 123.289 119.914 0.459 0.000 2.901 105 V HA 0.204 4.321 4.120 -0.005 0.000 0.307 105 V C 0.971 177.324 176.094 0.431 0.000 1.084 105 V CA -0.145 62.380 62.300 0.374 0.000 1.184 105 V CB 1.460 33.445 31.823 0.270 0.000 0.941 105 V HN 0.836 nan 8.190 nan 0.000 0.493 106 A N 8.435 131.446 122.820 0.320 0.000 2.522 106 A HA 0.415 4.732 4.320 -0.005 0.000 0.256 106 A C -2.241 175.355 177.584 0.020 0.000 1.086 106 A CA -0.954 51.216 52.037 0.223 0.000 0.763 106 A CB -0.459 18.633 19.000 0.154 0.000 1.024 106 A HN 0.791 nan 8.150 nan 0.000 0.502 107 P HA 0.160 nan 4.420 nan 0.000 0.264 107 P C -0.781 176.391 177.300 -0.213 0.000 1.193 107 P CA 0.634 63.507 63.100 -0.377 0.000 0.763 107 P CB 0.040 31.388 31.700 -0.586 0.000 0.810 108 Y N 1.859 122.145 120.300 -0.023 0.000 2.403 108 Y HA 0.430 4.976 4.550 -0.006 0.000 0.323 108 Y C 1.348 177.319 175.900 0.118 0.000 1.226 108 Y CA -1.131 56.989 58.100 0.033 0.000 1.235 108 Y CB 0.122 38.608 38.460 0.043 0.000 1.248 108 Y HN 0.508 nan 8.280 nan 0.000 0.489 109 Y N 1.094 121.461 120.300 0.111 0.000 2.865 109 Y HA -0.415 4.133 4.550 -0.003 0.000 0.480 109 Y C 1.054 176.947 175.900 -0.011 0.000 1.252 109 Y CA 2.106 60.248 58.100 0.070 0.000 2.596 109 Y CB -1.656 36.887 38.460 0.139 0.000 0.917 109 Y HN 0.839 nan 8.280 nan 0.000 0.522 110 N N 1.203 119.805 118.700 -0.162 0.000 2.336 110 N HA 0.077 4.814 4.740 -0.005 0.000 0.189 110 N C -0.157 175.246 175.510 -0.178 0.000 1.113 110 N CA 0.836 53.737 53.050 -0.249 0.000 0.858 110 N CB -0.146 38.221 38.487 -0.200 0.000 0.970 110 N HN 0.522 nan 8.380 nan 0.000 0.471 111 K N 1.017 121.339 120.400 -0.130 0.000 3.689 111 K HA -0.113 4.204 4.320 -0.005 0.000 0.276 111 K C -2.106 174.437 176.600 -0.095 0.000 0.932 111 K CA 0.334 56.565 56.287 -0.093 0.000 0.758 111 K CB -1.132 31.320 32.500 -0.080 0.000 1.500 111 K HN 0.472 nan 8.250 nan 0.000 0.448 112 P HA 0.011 nan 4.420 nan 0.000 0.272 112 P C 0.248 177.514 177.300 -0.057 0.000 1.230 112 P CA -0.260 62.779 63.100 -0.103 0.000 0.788 112 P CB 0.865 32.469 31.700 -0.160 0.000 0.949 113 S N 1.049 116.727 115.700 -0.037 0.000 2.641 113 S HA 0.054 4.521 4.470 -0.005 0.000 0.261 113 S C 1.350 175.959 174.600 0.015 0.000 1.257 113 S CA -0.453 57.741 58.200 -0.009 0.000 0.983 113 S CB 0.336 63.535 63.200 -0.003 0.000 0.990 113 S HN 0.402 nan 8.310 nan 0.000 0.572 114 Q N 0.370 120.191 119.800 0.035 0.000 2.046 114 Q HA -0.100 4.237 4.340 -0.005 0.000 0.200 114 Q C 2.087 178.152 176.000 0.108 0.000 0.975 114 Q CA 1.804 57.649 55.803 0.071 0.000 0.836 114 Q CB -0.764 28.004 28.738 0.049 0.000 0.896 114 Q HN 0.912 nan 8.270 nan 0.000 0.428 115 E N 0.384 120.631 120.200 0.078 0.000 2.110 115 E HA -0.117 4.231 4.350 -0.005 0.000 0.193 115 E C 1.928 178.615 176.600 0.145 0.000 0.988 115 E CA 1.501 57.971 56.400 0.117 0.000 0.804 115 E CB -0.675 29.063 29.700 0.064 0.000 0.745 115 E HN 0.378 nan 8.360 nan 0.000 0.458 116 G N 0.321 109.164 108.800 0.071 0.000 2.433 116 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.216 116 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.216 116 G C 1.682 176.592 174.900 0.016 0.000 1.186 116 G CA 1.091 46.209 45.100 0.030 0.000 0.779 116 G HN 0.263 nan 8.290 nan 0.000 0.543 117 M N -0.862 118.741 119.600 0.005 0.000 2.108 117 M HA -0.073 4.404 4.480 -0.005 0.000 0.261 117 M C 2.362 178.752 176.300 0.150 0.000 1.066 117 M CA 1.483 56.762 55.300 -0.034 0.000 1.107 117 M CB -0.383 32.254 32.600 0.062 0.000 1.356 117 M HN 0.365 nan 8.290 nan 0.000 0.406 118 Y N 1.418 121.806 120.300 0.147 0.000 2.081 118 Y HA -0.333 4.214 4.550 -0.005 0.000 0.280 118 Y C 2.480 178.468 175.900 0.147 0.000 1.163 118 Y CA 1.860 60.068 58.100 0.179 0.000 1.135 118 Y CB -0.336 38.188 38.460 0.107 0.000 0.970 118 Y HN 0.238 nan 8.280 nan 0.000 0.498 119 Q N -1.024 118.789 119.800 0.023 0.000 2.119 119 Q HA -0.220 4.118 4.340 -0.005 0.000 0.201 119 Q C 2.174 178.134 176.000 -0.066 0.000 0.972 119 Q CA 1.833 57.593 55.803 -0.072 0.000 0.847 119 Q CB -0.842 27.918 28.738 0.036 0.000 0.903 119 Q HN 0.730 nan 8.270 nan 0.000 0.433 120 H N 0.209 119.181 119.070 -0.163 0.000 2.265 120 H HA -0.162 4.392 4.556 -0.005 0.000 0.295 120 H C 1.539 176.758 175.328 -0.182 0.000 1.084 120 H CA 2.014 57.919 56.048 -0.239 0.000 1.261 120 H CB -0.218 29.274 29.762 -0.451 0.000 1.360 120 H HN 0.103 nan 8.280 nan 0.000 0.487 121 F N 0.839 120.754 119.950 -0.058 0.000 2.163 121 F HA 0.026 4.550 4.527 -0.004 0.000 0.297 121 F C 2.653 178.346 175.800 -0.179 0.000 1.094 121 F CA 1.378 59.304 58.000 -0.122 0.000 1.290 121 F CB -0.577 38.428 39.000 0.008 0.000 1.017 121 F HN 0.202 nan 8.300 nan 0.000 0.483 122 K N 0.498 120.843 120.400 -0.091 0.000 2.152 122 K HA -0.149 4.168 4.320 -0.005 0.000 0.206 122 K C 2.100 178.633 176.600 -0.112 0.000 1.048 122 K CA 1.280 57.449 56.287 -0.197 0.000 0.933 122 K CB -0.189 32.039 32.500 -0.453 0.000 0.721 122 K HN 0.205 nan 8.250 nan 0.000 0.447 123 A N 0.839 123.592 122.820 -0.111 0.000 1.930 123 A HA 0.011 4.328 4.320 -0.005 0.000 0.215 123 A C 1.978 179.510 177.584 -0.088 0.000 1.176 123 A CA 0.861 52.844 52.037 -0.089 0.000 0.632 123 A CB -0.275 18.672 19.000 -0.088 0.000 0.819 123 A HN 0.300 nan 8.150 nan 0.000 0.445 124 I N -0.193 120.307 120.570 -0.117 0.000 2.353 124 I HA -0.164 4.003 4.170 -0.005 0.000 0.248 124 I C 2.842 178.936 176.117 -0.038 0.000 1.119 124 I CA 0.876 62.119 61.300 -0.095 0.000 1.417 124 I CB -0.201 37.720 38.000 -0.132 0.000 1.078 124 I HN 0.309 nan 8.210 nan 0.000 0.421 125 A N 0.340 123.151 122.820 -0.014 0.000 1.930 125 A HA -0.215 4.102 4.320 -0.005 0.000 0.217 125 A C 2.162 179.740 177.584 -0.009 0.000 1.175 125 A CA 1.617 53.654 52.037 0.001 0.000 0.627 125 A CB -0.452 18.556 19.000 0.014 0.000 0.815 125 A HN 0.317 nan 8.150 nan 0.000 0.443 126 E N 0.038 120.225 120.200 -0.022 0.000 2.338 126 E HA -0.090 4.257 4.350 -0.005 0.000 0.197 126 E C 1.951 178.541 176.600 -0.018 0.000 1.007 126 E CA 1.040 57.429 56.400 -0.018 0.000 0.849 126 E CB -0.125 29.561 29.700 -0.024 0.000 0.774 126 E HN 0.682 nan 8.360 nan 0.000 0.506 127 S N -1.450 114.235 115.700 -0.025 0.000 2.575 127 S HA 0.089 4.556 4.470 -0.005 0.000 0.215 127 S C 0.493 175.082 174.600 -0.019 0.000 0.966 127 S CA 0.177 58.360 58.200 -0.028 0.000 0.911 127 S CB 0.335 63.507 63.200 -0.046 0.000 0.780 127 S HN 0.062 nan 8.310 nan 0.000 0.514 128 T N 1.181 115.728 114.554 -0.011 0.000 2.889 128 T HA 0.524 4.871 4.350 -0.005 0.000 0.315 128 T C -2.578 172.122 174.700 0.000 0.000 1.291 128 T CA -1.263 60.833 62.100 -0.006 0.000 1.028 128 T CB 1.940 70.803 68.868 -0.008 0.000 1.235 128 T HN -0.055 nan 8.240 nan 0.000 0.491 129 P HA 0.190 nan 4.420 nan 0.000 0.230 129 P C 0.601 177.905 177.300 0.008 0.000 1.168 129 P CA -0.040 63.063 63.100 0.005 0.000 0.793 129 P CB 0.102 31.804 31.700 0.004 0.000 0.851 130 L N 1.746 122.973 121.223 0.007 0.000 2.499 130 L HA 0.138 4.475 4.340 -0.005 0.000 0.281 130 L C -2.002 174.881 176.870 0.022 0.000 1.234 130 L CA -1.168 53.679 54.840 0.011 0.000 0.839 130 L CB -1.182 40.879 42.059 0.004 0.000 1.104 130 L HN -0.092 nan 8.230 nan 0.000 0.500 131 P HA 0.113 nan 4.420 nan 0.000 0.271 131 P C -0.947 176.391 177.300 0.063 0.000 1.220 131 P CA -0.106 63.029 63.100 0.058 0.000 0.768 131 P CB 0.637 32.384 31.700 0.079 0.000 0.848 132 V N 4.926 124.872 119.914 0.054 0.000 2.483 132 V HA 0.476 4.593 4.120 -0.005 0.000 0.295 132 V C 0.158 176.263 176.094 0.019 0.000 1.035 132 V CA -0.522 61.796 62.300 0.029 0.000 0.896 132 V CB 1.519 33.357 31.823 0.026 0.000 0.986 132 V HN 0.548 nan 8.190 nan 0.000 0.447 133 M N 5.610 125.191 119.600 -0.031 0.000 2.125 133 M HA 0.534 5.011 4.480 -0.005 0.000 0.321 133 M C -1.387 174.877 176.300 -0.061 0.000 0.983 133 M CA -0.640 54.616 55.300 -0.073 0.000 0.934 133 M CB 0.999 33.482 32.600 -0.194 0.000 1.542 133 M HN 0.415 nan 8.290 nan 0.000 0.424 134 L N 5.054 126.238 121.223 -0.065 0.000 2.467 134 L HA 0.211 4.548 4.340 -0.005 0.000 0.270 134 L C -0.869 176.056 176.870 0.091 0.000 1.205 134 L CA 0.460 55.235 54.840 -0.108 0.000 0.828 134 L CB 0.204 42.167 42.059 -0.160 0.000 1.101 134 L HN 0.643 nan 8.230 nan 0.000 0.479 135 Y N 3.121 123.416 120.300 -0.007 0.000 2.333 135 Y HA 0.354 4.901 4.550 -0.005 0.000 0.324 135 Y C -0.552 175.416 175.900 0.113 0.000 1.033 135 Y CA -1.878 56.256 58.100 0.056 0.000 1.224 135 Y CB 0.927 39.427 38.460 0.067 0.000 1.120 135 Y HN 0.720 nan 8.280 nan 0.000 0.457 136 N N 4.020 122.848 118.700 0.213 0.000 2.422 136 N HA 0.489 5.226 4.740 -0.005 0.000 0.266 136 N C -1.545 173.954 175.510 -0.019 0.000 1.007 136 N CA -0.096 52.997 53.050 0.071 0.000 0.941 136 N CB 1.458 40.014 38.487 0.115 0.000 1.115 136 N HN 0.426 nan 8.380 nan 0.000 0.492 137 V N 6.995 126.830 119.914 -0.132 0.000 2.939 137 V HA 0.329 4.446 4.120 -0.005 0.000 0.320 137 V C -1.867 174.187 176.094 -0.066 0.000 1.101 137 V CA -1.201 61.011 62.300 -0.146 0.000 1.345 137 V CB 1.086 32.647 31.823 -0.437 0.000 1.079 137 V HN 0.667 nan 8.190 nan 0.000 0.549 138 P HA -0.148 nan 4.420 nan 0.000 0.218 138 P C 1.539 178.842 177.300 0.004 0.000 1.152 138 P CA 1.988 65.090 63.100 0.003 0.000 0.857 138 P CB 0.039 31.747 31.700 0.013 0.000 0.787 139 G N -0.870 107.930 108.800 -0.000 0.000 2.708 139 G HA2 -0.161 3.797 3.960 -0.005 0.000 0.210 139 G HA3 -0.161 3.797 3.960 -0.005 0.000 0.210 139 G C 1.542 176.446 174.900 0.007 0.000 1.141 139 G CA 0.222 45.324 45.100 0.003 0.000 0.788 139 G HN 0.342 nan 8.290 nan 0.000 0.531 140 R N -1.071 119.428 120.500 -0.001 0.000 2.470 140 R HA 0.181 4.518 4.340 -0.005 0.000 0.210 140 R C 1.873 178.196 176.300 0.038 0.000 0.873 140 R CA 0.384 56.485 56.100 0.002 0.000 1.015 140 R CB 0.249 30.532 30.300 -0.028 0.000 1.348 140 R HN 0.159 nan 8.270 nan 0.000 0.650 141 S N 0.487 116.211 115.700 0.041 0.000 2.511 141 S HA 0.254 4.721 4.470 -0.005 0.000 0.214 141 S C 1.188 175.826 174.600 0.064 0.000 0.997 141 S CA 0.126 58.383 58.200 0.095 0.000 0.908 141 S CB 0.258 63.504 63.200 0.077 0.000 0.803 141 S HN 0.283 nan 8.310 nan 0.000 0.504 142 I N -0.375 120.219 120.570 0.040 0.000 4.407 142 I HA -0.305 3.862 4.170 -0.005 0.000 0.066 142 I C 0.749 176.878 176.117 0.020 0.000 0.591 142 I CA 1.121 62.439 61.300 0.029 0.000 1.050 142 I CB -1.785 36.234 38.000 0.033 0.000 0.939 142 I HN 0.307 nan 8.210 nan 0.000 0.169 143 V N 1.724 121.649 119.914 0.018 0.000 2.999 143 V HA 0.244 4.361 4.120 -0.005 0.000 0.307 143 V C 0.516 176.627 176.094 0.028 0.000 1.084 143 V CA -0.151 62.159 62.300 0.016 0.000 1.155 143 V CB 0.849 32.676 31.823 0.006 0.000 0.975 143 V HN 0.271 nan 8.190 nan 0.000 0.490 144 Q N 2.681 122.502 119.800 0.034 0.000 2.214 144 Q HA 0.560 4.898 4.340 -0.005 0.000 0.251 144 Q C -0.513 175.530 176.000 0.072 0.000 0.936 144 Q CA -0.649 55.182 55.803 0.048 0.000 0.894 144 Q CB 2.553 31.315 28.738 0.041 0.000 1.252 144 Q HN 0.806 nan 8.270 nan 0.000 0.448 145 I N 1.911 122.539 120.570 0.097 0.000 2.308 145 I HA 0.039 4.206 4.170 -0.005 0.000 0.293 145 I C 0.870 177.041 176.117 0.090 0.000 1.078 145 I CA -0.312 61.064 61.300 0.127 0.000 1.292 145 I CB 0.406 38.507 38.000 0.169 0.000 1.423 145 I HN 0.505 nan 8.210 nan 0.000 0.493 146 S N 4.754 120.498 115.700 0.074 0.000 2.568 146 S HA 0.080 4.547 4.470 -0.005 0.000 0.282 146 S C 1.382 176.007 174.600 0.041 0.000 1.338 146 S CA -0.827 57.402 58.200 0.048 0.000 1.045 146 S CB 1.492 64.712 63.200 0.033 0.000 0.873 146 S HN 0.415 nan 8.310 nan 0.000 0.516 147 V N 1.986 121.918 119.914 0.029 0.000 2.277 147 V HA -0.261 3.856 4.120 -0.005 0.000 0.253 147 V C 2.278 178.370 176.094 -0.003 0.000 1.067 147 V CA 2.584 64.893 62.300 0.016 0.000 1.047 147 V CB -1.011 30.818 31.823 0.010 0.000 0.649 147 V HN 0.885 nan 8.190 nan 0.000 0.447 148 D N -0.549 119.848 120.400 -0.005 0.000 2.117 148 D HA -0.122 4.515 4.640 -0.005 0.000 0.197 148 D C 2.297 178.583 176.300 -0.024 0.000 0.987 148 D CA 1.810 55.795 54.000 -0.024 0.000 0.829 148 D CB -0.496 40.287 40.800 -0.028 0.000 0.961 148 D HN 0.425 nan 8.370 nan 0.000 0.460 149 T N 0.548 115.109 114.554 0.012 0.000 2.788 149 T HA -0.083 4.264 4.350 -0.005 0.000 0.268 149 T C 2.227 176.974 174.700 0.079 0.000 1.044 149 T CA 0.743 62.881 62.100 0.062 0.000 1.139 149 T CB -0.211 68.732 68.868 0.125 0.000 0.867 149 T HN -0.022 nan 8.240 nan 0.000 0.454 150 V N 1.180 121.115 119.914 0.036 0.000 2.307 150 V HA -0.134 3.984 4.120 -0.005 0.000 0.245 150 V C 2.665 178.674 176.094 -0.142 0.000 1.045 150 V CA 1.232 63.521 62.300 -0.019 0.000 1.024 150 V CB -0.821 31.002 31.823 0.000 0.000 0.651 150 V HN 0.302 nan 8.190 nan 0.000 0.449 151 V N 0.067 119.903 119.914 -0.131 0.000 2.332 151 V HA -0.293 3.825 4.120 -0.005 0.000 0.248 151 V C 2.632 178.647 176.094 -0.132 0.000 1.055 151 V CA 2.153 64.348 62.300 -0.176 0.000 1.038 151 V CB -0.847 30.910 31.823 -0.110 0.000 0.651 151 V HN 0.484 nan 8.190 nan 0.000 0.450 152 R N -0.477 119.986 120.500 -0.061 0.000 2.096 152 R HA -0.104 4.233 4.340 -0.005 0.000 0.235 152 R C 2.224 178.598 176.300 0.124 0.000 1.127 152 R CA 1.389 57.488 56.100 -0.002 0.000 0.968 152 R CB -0.341 29.905 30.300 -0.089 0.000 0.861 152 R HN 0.428 nan 8.270 nan 0.000 0.440 153 L N 0.316 121.611 121.223 0.119 0.000 2.209 153 L HA -0.076 4.261 4.340 -0.005 0.000 0.207 153 L C 2.555 179.438 176.870 0.022 0.000 1.094 153 L CA 0.907 55.828 54.840 0.135 0.000 0.790 153 L CB -0.357 41.773 42.059 0.118 0.000 0.932 153 L HN 0.267 nan 8.230 nan 0.000 0.447 154 S N -0.411 115.176 115.700 -0.190 0.000 2.383 154 S HA -0.273 4.194 4.470 -0.005 0.000 0.229 154 S C 1.739 176.306 174.600 -0.055 0.000 1.030 154 S CA 1.393 59.401 58.200 -0.321 0.000 1.002 154 S CB -0.414 62.136 63.200 -1.083 0.000 0.829 154 S HN 0.382 nan 8.310 nan 0.000 0.467 155 E N 0.625 120.799 120.200 -0.044 0.000 2.393 155 E HA 0.057 4.404 4.350 -0.005 0.000 0.201 155 E C -0.027 176.605 176.600 0.053 0.000 1.025 155 E CA 0.528 56.937 56.400 0.015 0.000 0.856 155 E CB -0.265 29.451 29.700 0.027 0.000 0.771 155 E HN 0.675 nan 8.360 nan 0.000 0.526 156 I N 0.171 120.784 120.570 0.072 0.000 2.392 156 I HA 0.057 4.224 4.170 -0.005 0.000 0.295 156 I C 1.359 177.524 176.117 0.080 0.000 0.985 156 I CA -0.231 61.112 61.300 0.073 0.000 1.221 156 I CB 1.592 39.631 38.000 0.066 0.000 1.366 156 I HN -0.012 nan 8.210 nan 0.000 0.467 157 E N 3.776 124.012 120.200 0.061 0.000 2.077 157 E HA -0.215 4.133 4.350 -0.005 0.000 0.193 157 E C 1.167 177.805 176.600 0.062 0.000 0.989 157 E CA 1.348 57.782 56.400 0.057 0.000 0.800 157 E CB 0.169 29.893 29.700 0.039 0.000 0.746 157 E HN 0.720 nan 8.360 nan 0.000 0.452 158 N N 0.321 119.055 118.700 0.057 0.000 2.270 158 N HA 0.012 4.749 4.740 -0.005 0.000 0.198 158 N C 0.062 175.615 175.510 0.073 0.000 1.117 158 N CA 0.070 53.152 53.050 0.053 0.000 0.845 158 N CB 0.114 38.622 38.487 0.035 0.000 0.980 158 N HN 0.105 nan 8.380 nan 0.000 0.486 159 I N 2.108 122.743 120.570 0.107 0.000 2.281 159 I HA 0.051 4.218 4.170 -0.005 0.000 0.293 159 I C 1.241 177.521 176.117 0.271 0.000 1.085 159 I CA -0.555 60.841 61.300 0.162 0.000 1.257 159 I CB 1.308 39.408 38.000 0.166 0.000 1.430 159 I HN -0.088 nan 8.210 nan 0.000 0.489 160 V N 2.831 122.817 119.914 0.120 0.000 3.379 160 V HA 0.569 4.686 4.120 -0.005 0.000 0.249 160 V C 0.730 176.492 176.094 -0.552 0.000 1.184 160 V CA 0.369 62.655 62.300 -0.023 0.000 1.106 160 V CB 0.271 32.086 31.823 -0.014 0.000 0.826 160 V HN 0.604 nan 8.190 nan 0.000 0.465 161 A N -0.101 122.412 122.820 -0.513 0.000 2.569 161 A HA 0.878 5.196 4.320 -0.005 0.000 0.290 161 A C -1.380 176.016 177.584 -0.313 0.000 1.136 161 A CA -0.538 51.143 52.037 -0.593 0.000 0.710 161 A CB 2.192 21.156 19.000 -0.061 0.000 1.303 161 A HN 0.597 nan 8.150 nan 0.000 0.413 162 I N 0.300 120.794 120.570 -0.128 0.000 2.534 162 I HA 0.437 4.604 4.170 -0.005 0.000 0.288 162 I C -0.530 175.655 176.117 0.113 0.000 1.077 162 I CA -0.513 60.834 61.300 0.078 0.000 1.051 162 I CB 1.582 39.723 38.000 0.236 0.000 1.234 162 I HN 0.691 nan 8.210 nan 0.000 0.425 163 K N 6.119 126.560 120.400 0.069 0.000 2.316 163 K HA 0.140 4.457 4.320 -0.005 0.000 0.289 163 K C -0.910 175.806 176.600 0.194 0.000 1.070 163 K CA -0.217 56.116 56.287 0.078 0.000 0.928 163 K CB 0.493 32.915 32.500 -0.129 0.000 1.039 163 K HN 0.491 nan 8.250 nan 0.000 0.480 164 D N 4.135 124.640 120.400 0.174 0.000 2.473 164 D HA 0.220 4.858 4.640 -0.005 0.000 0.226 164 D C -0.367 176.024 176.300 0.152 0.000 1.089 164 D CA -0.348 53.751 54.000 0.165 0.000 0.883 164 D CB 1.235 42.113 40.800 0.129 0.000 1.029 164 D HN 0.567 nan 8.370 nan 0.000 0.517 165 A N 2.737 125.674 122.820 0.195 0.000 2.640 165 A HA 0.397 4.714 4.320 -0.005 0.000 0.282 165 A C 1.676 179.311 177.584 0.085 0.000 1.357 165 A CA 0.063 52.192 52.037 0.153 0.000 0.946 165 A CB -0.094 19.063 19.000 0.262 0.000 1.065 165 A HN 0.535 nan 8.150 nan 0.000 0.541 166 G N -0.834 108.010 108.800 0.073 0.000 2.598 166 G HA2 0.273 4.230 3.960 -0.005 0.000 0.215 166 G HA3 0.273 4.230 3.960 -0.005 0.000 0.215 166 G C 1.268 176.185 174.900 0.028 0.000 1.131 166 G CA 0.517 45.644 45.100 0.046 0.000 0.785 166 G HN 1.605 nan 8.290 nan 0.000 0.539 167 G N -0.265 108.550 108.800 0.025 0.000 2.148 167 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.254 167 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.254 167 G C -0.051 174.856 174.900 0.012 0.000 0.981 167 G CA 0.476 45.581 45.100 0.009 0.000 0.670 167 G HN 0.696 nan 8.290 nan 0.000 0.528 168 D N -0.036 120.376 120.400 0.020 0.000 2.440 168 D HA 0.444 5.081 4.640 -0.005 0.000 0.252 168 D C 1.545 177.857 176.300 0.019 0.000 1.180 168 D CA 0.028 54.038 54.000 0.017 0.000 0.894 168 D CB 1.229 42.040 40.800 0.018 0.000 1.111 168 D HN 0.547 nan 8.370 nan 0.000 0.544 169 V N 2.505 122.426 119.914 0.012 0.000 2.970 169 V HA -0.054 4.063 4.120 -0.005 0.000 0.260 169 V C 1.841 177.942 176.094 0.012 0.000 1.100 169 V CA 0.865 63.171 62.300 0.010 0.000 1.122 169 V CB -0.731 31.090 31.823 -0.003 0.000 0.721 169 V HN 0.536 nan 8.190 nan 0.000 0.483 170 L N 0.014 121.244 121.223 0.011 0.000 2.179 170 L HA -0.044 4.293 4.340 -0.005 0.000 0.208 170 L C 2.770 179.651 176.870 0.017 0.000 1.096 170 L CA 1.716 56.563 54.840 0.012 0.000 0.779 170 L CB -0.932 41.133 42.059 0.009 0.000 0.922 170 L HN 0.353 nan 8.230 nan 0.000 0.443 171 T N -0.141 114.427 114.554 0.022 0.000 2.737 171 T HA -0.123 4.224 4.350 -0.005 0.000 0.265 171 T C 1.998 176.721 174.700 0.038 0.000 1.038 171 T CA 1.210 63.328 62.100 0.029 0.000 1.144 171 T CB -0.022 68.865 68.868 0.032 0.000 0.866 171 T HN 0.143 nan 8.240 nan 0.000 0.434 172 M N 0.870 120.495 119.600 0.041 0.000 2.080 172 M HA -0.131 4.346 4.480 -0.005 0.000 0.260 172 M C 2.746 179.072 176.300 0.043 0.000 1.068 172 M CA 2.251 57.581 55.300 0.050 0.000 1.109 172 M CB -0.988 31.637 32.600 0.041 0.000 1.342 172 M HN 0.403 nan 8.290 nan 0.000 0.405 173 T N -1.013 113.558 114.554 0.029 0.000 2.759 173 T HA -0.225 4.122 4.350 -0.005 0.000 0.269 173 T C 1.582 176.298 174.700 0.027 0.000 1.042 173 T CA 1.912 64.028 62.100 0.025 0.000 1.140 173 T CB -0.321 68.557 68.868 0.018 0.000 0.864 173 T HN 0.517 nan 8.240 nan 0.000 0.455 174 E N -0.021 120.194 120.200 0.025 0.000 2.150 174 E HA -0.027 4.320 4.350 -0.005 0.000 0.193 174 E C 2.164 178.777 176.600 0.021 0.000 0.985 174 E CA 0.977 57.389 56.400 0.019 0.000 0.814 174 E CB -0.194 29.515 29.700 0.015 0.000 0.752 174 E HN 0.680 nan 8.360 nan 0.000 0.466 175 I N 0.494 121.086 120.570 0.037 0.000 2.353 175 I HA -0.238 3.929 4.170 -0.005 0.000 0.248 175 I C 2.179 178.336 176.117 0.066 0.000 1.119 175 I CA 0.650 61.978 61.300 0.047 0.000 1.417 175 I CB -0.108 37.946 38.000 0.090 0.000 1.078 175 I HN 0.151 nan 8.210 nan 0.000 0.421 176 I N 0.722 121.336 120.570 0.073 0.000 2.142 176 I HA -0.313 3.854 4.170 -0.005 0.000 0.240 176 I C 2.634 178.781 176.117 0.050 0.000 1.078 176 I CA 1.562 62.908 61.300 0.076 0.000 1.343 176 I CB -0.392 37.641 38.000 0.055 0.000 1.046 176 I HN 0.227 nan 8.210 nan 0.000 0.405 177 E N 1.192 121.411 120.200 0.032 0.000 2.065 177 E HA -0.278 4.069 4.350 -0.005 0.000 0.201 177 E C 1.976 178.583 176.600 0.011 0.000 1.016 177 E CA 1.587 57.999 56.400 0.020 0.000 0.818 177 E CB 0.096 29.804 29.700 0.014 0.000 0.749 177 E HN 0.351 nan 8.360 nan 0.000 0.453 178 K N 0.102 120.503 120.400 0.002 0.000 2.365 178 K HA 0.000 4.318 4.320 -0.005 0.000 0.197 178 K C 0.957 177.535 176.600 -0.037 0.000 1.042 178 K CA 0.811 57.088 56.287 -0.018 0.000 0.987 178 K CB 0.325 32.810 32.500 -0.025 0.000 0.779 178 K HN 0.262 nan 8.250 nan 0.000 0.484 179 T N -0.990 113.544 114.554 -0.033 0.000 2.922 179 T HA 0.570 4.917 4.350 -0.005 0.000 0.285 179 T C 0.311 175.028 174.700 0.029 0.000 1.005 179 T CA -0.932 61.137 62.100 -0.051 0.000 1.061 179 T CB 1.823 70.631 68.868 -0.100 0.000 1.007 179 T HN 0.121 nan 8.240 nan 0.000 0.502 180 A N 2.002 124.844 122.820 0.036 0.000 2.536 180 A HA 0.201 4.518 4.320 -0.005 0.000 0.234 180 A C 1.204 178.852 177.584 0.108 0.000 1.076 180 A CA -0.333 51.744 52.037 0.066 0.000 0.769 180 A CB -0.280 18.759 19.000 0.065 0.000 1.020 180 A HN 0.927 nan 8.150 nan 0.000 0.508 181 D N 0.398 120.842 120.400 0.073 0.000 2.264 181 D HA -0.107 4.530 4.640 -0.005 0.000 0.208 181 D C 0.878 177.218 176.300 0.067 0.000 0.966 181 D CA 1.485 55.523 54.000 0.063 0.000 0.864 181 D CB -0.106 40.716 40.800 0.036 0.000 0.933 181 D HN 0.748 nan 8.370 nan 0.000 0.499 182 D N -0.469 119.979 120.400 0.081 0.000 2.328 182 D HA -0.103 4.534 4.640 -0.005 0.000 0.226 182 D C -0.122 176.247 176.300 0.116 0.000 1.066 182 D CA -0.465 53.576 54.000 0.068 0.000 0.861 182 D CB -0.784 40.048 40.800 0.054 0.000 0.912 182 D HN 0.064 nan 8.370 nan 0.000 0.521 183 F N 1.825 121.788 119.950 0.022 0.000 2.371 183 F HA 0.528 5.052 4.527 -0.005 0.000 0.363 183 F C -0.147 175.682 175.800 0.048 0.000 1.122 183 F CA -1.150 56.874 58.000 0.039 0.000 1.129 183 F CB 1.007 40.029 39.000 0.036 0.000 1.173 183 F HN -0.017 nan 8.300 nan 0.000 0.489 184 A N 6.216 128.842 122.820 -0.324 0.000 2.302 184 A HA 0.601 4.918 4.320 -0.005 0.000 0.295 184 A C -0.997 176.512 177.584 -0.125 0.000 1.235 184 A CA -0.526 51.422 52.037 -0.147 0.000 0.876 184 A CB 0.217 19.227 19.000 0.018 0.000 1.133 184 A HN 0.529 nan 8.150 nan 0.000 0.533 185 V N 3.974 123.857 119.914 -0.052 0.000 2.370 185 V HA 0.303 4.420 4.120 -0.005 0.000 0.279 185 V C -0.804 175.261 176.094 -0.048 0.000 1.029 185 V CA -0.197 62.127 62.300 0.040 0.000 0.870 185 V CB 0.228 32.108 31.823 0.094 0.000 0.984 185 V HN 0.778 nan 8.190 nan 0.000 0.451 186 Y N 2.087 122.388 120.300 0.002 0.000 2.409 186 Y HA 0.455 5.003 4.550 -0.005 0.000 0.339 186 Y C 0.823 176.729 175.900 0.010 0.000 1.033 186 Y CA -0.156 57.943 58.100 -0.002 0.000 1.094 186 Y CB 2.139 40.585 38.460 -0.023 0.000 1.210 186 Y HN 0.611 nan 8.280 nan 0.000 0.456 187 S N 0.999 116.777 115.700 0.129 0.000 2.576 187 S HA 0.321 4.788 4.470 -0.005 0.000 0.276 187 S C 0.889 175.554 174.600 0.107 0.000 1.339 187 S CA 0.127 58.384 58.200 0.094 0.000 1.039 187 S CB 0.309 63.540 63.200 0.051 0.000 0.902 187 S HN 0.971 nan 8.310 nan 0.000 0.516 188 G N 2.417 111.270 108.800 0.087 0.000 3.651 188 G HA2 0.269 4.226 3.960 -0.005 0.000 0.279 188 G HA3 0.269 4.226 3.960 -0.005 0.000 0.279 188 G C -0.629 174.302 174.900 0.052 0.000 1.024 188 G CA -0.363 44.778 45.100 0.069 0.000 0.813 188 G HN 0.683 nan 8.290 nan 0.000 0.518 189 D N 0.575 120.995 120.400 0.032 0.000 2.505 189 D HA 0.145 4.782 4.640 -0.005 0.000 0.250 189 D C -0.101 176.203 176.300 0.007 0.000 1.164 189 D CA -0.491 53.503 54.000 -0.011 0.000 0.870 189 D CB 2.176 42.959 40.800 -0.027 0.000 1.160 189 D HN -0.129 nan 8.370 nan 0.000 0.549 190 D N 2.563 122.973 120.400 0.017 0.000 2.127 190 D HA -0.158 4.479 4.640 -0.005 0.000 0.190 190 D C 2.047 178.366 176.300 0.031 0.000 1.000 190 D CA 1.313 55.339 54.000 0.044 0.000 0.839 190 D CB 0.092 40.941 40.800 0.081 0.000 0.955 190 D HN 0.593 nan 8.370 nan 0.000 0.446 191 G N 0.628 109.433 108.800 0.007 0.000 2.479 191 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.220 191 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.220 191 G C 1.617 176.565 174.900 0.081 0.000 1.115 191 G CA 0.177 45.278 45.100 0.002 0.000 0.757 191 G HN 0.273 nan 8.290 nan 0.000 0.560 192 L N 0.861 122.115 121.223 0.050 0.000 2.591 192 L HA 0.054 4.392 4.340 -0.005 0.000 0.228 192 L C 2.645 179.526 176.870 0.018 0.000 1.133 192 L CA 0.138 55.005 54.840 0.045 0.000 0.880 192 L CB -0.441 41.629 42.059 0.018 0.000 1.033 192 L HN 0.118 nan 8.230 nan 0.000 0.450 193 T N 1.003 115.577 114.554 0.033 0.000 2.597 193 T HA -0.290 4.057 4.350 -0.005 0.000 0.267 193 T C 1.826 176.480 174.700 -0.077 0.000 1.053 193 T CA 1.951 64.052 62.100 0.002 0.000 1.165 193 T CB -0.241 68.647 68.868 0.033 0.000 0.863 193 T HN 0.199 nan 8.240 nan 0.000 0.427 194 L N 2.592 123.767 121.223 -0.081 0.000 2.005 194 L HA 0.027 4.364 4.340 -0.005 0.000 0.207 194 L C -0.775 175.862 176.870 -0.389 0.000 1.072 194 L CA 1.799 56.460 54.840 -0.298 0.000 0.744 194 L CB -1.366 40.514 42.059 -0.298 0.000 0.895 194 L HN 0.144 nan 8.230 nan 0.000 0.433 195 P HA -0.128 nan 4.420 nan 0.000 0.220 195 P C 1.276 178.494 177.300 -0.136 0.000 1.148 195 P CA 1.892 64.881 63.100 -0.185 0.000 0.803 195 P CB -0.162 31.472 31.700 -0.109 0.000 0.782 196 A N -0.587 122.166 122.820 -0.112 0.000 1.930 196 A HA -0.034 4.283 4.320 -0.005 0.000 0.215 196 A C 2.317 179.846 177.584 -0.092 0.000 1.176 196 A CA 1.207 53.200 52.037 -0.072 0.000 0.632 196 A CB -1.178 17.797 19.000 -0.042 0.000 0.819 196 A HN 0.066 nan 8.150 nan 0.000 0.445 197 M N -0.561 118.946 119.600 -0.156 0.000 2.132 197 M HA -0.085 4.392 4.480 -0.005 0.000 0.263 197 M C 2.553 178.801 176.300 -0.085 0.000 1.065 197 M CA 1.131 56.348 55.300 -0.138 0.000 1.122 197 M CB -0.490 32.002 32.600 -0.179 0.000 1.365 197 M HN 0.471 nan 8.290 nan 0.000 0.411 198 A N 0.523 123.207 122.820 -0.227 0.000 1.954 198 A HA -0.196 4.121 4.320 -0.005 0.000 0.222 198 A C 2.015 179.649 177.584 0.083 0.000 1.199 198 A CA 2.486 54.544 52.037 0.035 0.000 0.657 198 A CB -1.249 17.719 19.000 -0.053 0.000 0.823 198 A HN 0.501 nan 8.150 nan 0.000 0.463 199 V N -4.856 115.067 119.914 0.014 0.000 3.647 199 V HA 0.591 4.708 4.120 -0.005 0.000 0.279 199 V C 1.286 177.393 176.094 0.022 0.000 1.314 199 V CA 0.997 63.310 62.300 0.022 0.000 1.125 199 V CB -0.370 31.456 31.823 0.005 0.000 0.907 199 V HN 1.559 nan 8.190 nan 0.000 0.434 200 G N -0.486 108.324 108.800 0.017 0.000 2.273 200 G HA2 0.084 4.042 3.960 -0.005 0.000 0.162 200 G HA3 0.084 4.042 3.960 -0.005 0.000 0.162 200 G C 0.370 175.254 174.900 -0.027 0.000 1.006 200 G CA -0.026 45.081 45.100 0.010 0.000 0.704 200 G HN 1.383 nan 8.290 nan 0.000 0.487 201 A N 0.534 123.325 122.820 -0.049 0.000 2.498 201 A HA 0.598 4.915 4.320 -0.005 0.000 0.239 201 A C 1.304 178.776 177.584 -0.185 0.000 1.068 201 A CA 1.338 53.310 52.037 -0.108 0.000 0.766 201 A CB 0.451 19.398 19.000 -0.089 0.000 1.003 201 A HN 0.464 nan 8.150 nan 0.000 0.497 202 K N 1.162 121.348 120.400 -0.356 0.000 2.217 202 K HA 0.150 4.468 4.320 -0.005 0.000 0.202 202 K C 0.891 177.222 176.600 -0.448 0.000 1.051 202 K CA 1.293 57.314 56.287 -0.444 0.000 0.952 202 K CB -0.063 32.043 32.500 -0.656 0.000 0.736 202 K HN 1.066 nan 8.250 nan 0.000 0.453 203 G N -0.194 108.312 108.800 -0.490 0.000 2.360 203 G HA2 0.246 4.203 3.960 -0.005 0.000 0.276 203 G HA3 0.246 4.203 3.960 -0.005 0.000 0.276 203 G C -2.094 172.838 174.900 0.054 0.000 1.256 203 G CA -0.538 44.467 45.100 -0.157 0.000 0.890 203 G HN 0.072 nan 8.290 nan 0.000 0.486 204 I N 0.469 121.175 120.570 0.227 0.000 2.545 204 I HA 0.676 4.843 4.170 -0.005 0.000 0.292 204 I C -0.403 175.835 176.117 0.201 0.000 1.040 204 I CA -1.362 60.053 61.300 0.193 0.000 1.068 204 I CB 2.071 40.127 38.000 0.093 0.000 1.251 204 I HN 0.431 nan 8.210 nan 0.000 0.424 205 V N 6.615 126.587 119.914 0.096 0.000 2.353 205 V HA 0.486 4.603 4.120 -0.005 0.000 0.264 205 V C 0.340 176.428 176.094 -0.010 0.000 1.049 205 V CA -0.261 62.007 62.300 -0.053 0.000 0.896 205 V CB 0.291 31.993 31.823 -0.202 0.000 1.025 205 V HN 0.787 nan 8.190 nan 0.000 0.475 206 S N 3.392 119.098 115.700 0.010 0.000 2.578 206 S HA 0.640 5.107 4.470 -0.005 0.000 0.301 206 S C 0.489 175.158 174.600 0.116 0.000 1.091 206 S CA -0.539 57.700 58.200 0.066 0.000 1.032 206 S CB 2.120 65.357 63.200 0.062 0.000 1.064 206 S HN 0.353 nan 8.310 nan 0.000 0.508 207 V N 3.010 123.034 119.914 0.183 0.000 3.307 207 V HA 0.247 4.364 4.120 -0.005 0.000 0.244 207 V C 2.236 178.490 176.094 0.266 0.000 1.196 207 V CA 0.989 63.437 62.300 0.247 0.000 1.132 207 V CB -0.286 31.659 31.823 0.203 0.000 0.875 207 V HN 0.909 nan 8.190 nan 0.000 0.468 208 A N 1.036 123.971 122.820 0.191 0.000 2.066 208 A HA -0.106 4.211 4.320 -0.005 0.000 0.218 208 A C 2.337 180.004 177.584 0.138 0.000 1.157 208 A CA 1.537 53.663 52.037 0.148 0.000 0.670 208 A CB -0.491 18.581 19.000 0.120 0.000 0.804 208 A HN 0.648 nan 8.150 nan 0.000 0.453 209 S N -0.415 115.354 115.700 0.115 0.000 2.465 209 S HA -0.224 4.244 4.470 -0.005 0.000 0.241 209 S C 1.589 176.210 174.600 0.035 0.000 1.000 209 S CA 1.129 59.356 58.200 0.045 0.000 0.964 209 S CB -1.008 62.185 63.200 -0.011 0.000 0.763 209 S HN 0.735 nan 8.310 nan 0.000 0.512 210 H N 0.981 120.092 119.070 0.069 0.000 2.422 210 H HA -0.031 4.523 4.556 -0.004 0.000 0.298 210 H C 2.200 177.638 175.328 0.183 0.000 1.098 210 H CA 1.946 58.068 56.048 0.123 0.000 1.315 210 H CB 0.069 29.858 29.762 0.045 0.000 1.382 210 H HN 0.623 nan 8.280 nan 0.000 0.523 211 V N -1.319 118.730 119.914 0.225 0.000 3.562 211 V HA 0.155 4.272 4.120 -0.005 0.000 0.270 211 V C 1.158 177.324 176.094 0.119 0.000 1.418 211 V CA 0.228 62.633 62.300 0.175 0.000 1.033 211 V CB 0.124 32.013 31.823 0.110 0.000 0.820 211 V HN 0.296 nan 8.190 nan 0.000 0.441 212 I N -1.848 118.772 120.570 0.084 0.000 3.007 212 I HA 0.716 4.883 4.170 -0.005 0.000 0.333 212 I C 1.296 177.427 176.117 0.023 0.000 1.489 212 I CA 0.062 61.391 61.300 0.048 0.000 0.906 212 I CB 0.441 38.468 38.000 0.044 0.000 1.702 212 I HN -0.052 nan 8.210 nan 0.000 0.548 213 G N 1.844 110.642 108.800 -0.003 0.000 2.418 213 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.217 213 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.217 213 G C 1.224 176.106 174.900 -0.030 0.000 1.158 213 G CA 0.903 45.984 45.100 -0.031 0.000 0.771 213 G HN 0.440 nan 8.290 nan 0.000 0.545 214 N N 1.097 119.773 118.700 -0.041 0.000 2.043 214 N HA -0.089 4.648 4.740 -0.005 0.000 0.193 214 N C 2.160 177.667 175.510 -0.005 0.000 1.037 214 N CA 1.472 54.504 53.050 -0.030 0.000 0.851 214 N CB -0.416 38.050 38.487 -0.034 0.000 1.027 214 N HN 0.347 nan 8.380 nan 0.000 0.422 215 E N 0.545 120.749 120.200 0.006 0.000 2.118 215 E HA -0.062 4.285 4.350 -0.005 0.000 0.195 215 E C 2.046 178.662 176.600 0.027 0.000 0.992 215 E CA 0.942 57.354 56.400 0.019 0.000 0.804 215 E CB -0.153 29.562 29.700 0.024 0.000 0.741 215 E HN 0.405 nan 8.360 nan 0.000 0.458 216 M N 0.069 119.683 119.600 0.024 0.000 2.123 216 M HA -0.177 4.300 4.480 -0.005 0.000 0.263 216 M C 2.531 178.850 176.300 0.031 0.000 1.069 216 M CA 1.425 56.745 55.300 0.032 0.000 1.133 216 M CB -0.283 32.336 32.600 0.030 0.000 1.356 216 M HN 0.127 nan 8.290 nan 0.000 0.415 217 Q N 1.053 120.864 119.800 0.019 0.000 2.077 217 Q HA -0.284 4.054 4.340 -0.005 0.000 0.206 217 Q C 1.767 177.782 176.000 0.025 0.000 0.989 217 Q CA 2.123 57.935 55.803 0.017 0.000 0.853 217 Q CB -0.191 28.546 28.738 -0.001 0.000 0.907 217 Q HN 0.567 nan 8.270 nan 0.000 0.418 218 E N 0.153 120.366 120.200 0.023 0.000 2.021 218 E HA -0.251 4.096 4.350 -0.005 0.000 0.200 218 E C 2.166 178.794 176.600 0.047 0.000 1.015 218 E CA 1.673 58.089 56.400 0.027 0.000 0.824 218 E CB -0.260 29.455 29.700 0.024 0.000 0.762 218 E HN 0.464 nan 8.360 nan 0.000 0.454 219 M N 0.560 120.196 119.600 0.059 0.000 2.088 219 M HA -0.261 4.216 4.480 -0.005 0.000 0.256 219 M C 2.146 178.511 176.300 0.110 0.000 1.071 219 M CA 1.846 57.198 55.300 0.087 0.000 1.097 219 M CB -0.265 32.386 32.600 0.086 0.000 1.315 219 M HN 0.214 nan 8.290 nan 0.000 0.406 220 I N 0.132 120.753 120.570 0.085 0.000 2.208 220 I HA -0.268 3.899 4.170 -0.005 0.000 0.245 220 I C 2.628 178.823 176.117 0.130 0.000 1.097 220 I CA 1.280 62.643 61.300 0.104 0.000 1.363 220 I CB -0.784 37.254 38.000 0.063 0.000 1.051 220 I HN 0.426 nan 8.210 nan 0.000 0.413 221 A N 0.796 123.662 122.820 0.077 0.000 1.898 221 A HA -0.078 4.240 4.320 -0.005 0.000 0.216 221 A C 2.559 180.160 177.584 0.029 0.000 1.181 221 A CA 1.631 53.695 52.037 0.045 0.000 0.620 221 A CB -0.737 18.276 19.000 0.020 0.000 0.819 221 A HN 0.417 nan 8.150 nan 0.000 0.442 222 A N -1.344 121.501 122.820 0.043 0.000 1.972 222 A HA -0.023 4.294 4.320 -0.005 0.000 0.219 222 A C 2.020 179.599 177.584 -0.009 0.000 1.169 222 A CA 1.559 53.602 52.037 0.009 0.000 0.635 222 A CB -0.625 18.396 19.000 0.036 0.000 0.810 222 A HN 0.744 nan 8.150 nan 0.000 0.446 223 F N 0.081 120.005 119.950 -0.044 0.000 2.234 223 F HA -0.024 4.500 4.527 -0.004 0.000 0.296 223 F C 2.263 178.024 175.800 -0.064 0.000 1.089 223 F CA 1.721 59.703 58.000 -0.029 0.000 1.343 223 F CB -0.219 38.817 39.000 0.060 0.000 1.040 223 F HN 0.240 nan 8.300 nan 0.000 0.498 224 Q N 0.127 119.930 119.800 0.005 0.000 2.224 224 Q HA -0.060 4.277 4.340 -0.005 0.000 0.203 224 Q C 2.083 177.961 176.000 -0.204 0.000 0.970 224 Q CA 1.125 56.871 55.803 -0.096 0.000 0.865 224 Q CB -0.249 28.513 28.738 0.041 0.000 0.922 224 Q HN 0.509 nan 8.270 nan 0.000 0.445 225 A N -0.486 122.215 122.820 -0.199 0.000 2.235 225 A HA 0.204 4.521 4.320 -0.005 0.000 0.208 225 A C 1.500 178.873 177.584 -0.350 0.000 1.172 225 A CA 0.798 52.706 52.037 -0.215 0.000 0.786 225 A CB -0.509 18.401 19.000 -0.149 0.000 0.804 225 A HN 0.466 nan 8.150 nan 0.000 0.479 226 G N -0.722 107.719 108.800 -0.598 0.000 2.153 226 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.252 226 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.252 226 G C 0.102 174.376 174.900 -1.043 0.000 0.994 226 G CA 0.480 44.975 45.100 -1.009 0.000 0.698 226 G HN 0.461 nan 8.290 nan 0.000 0.521 227 E N 0.401 120.224 120.200 -0.628 0.000 1.932 227 E HA 0.492 4.839 4.350 -0.005 0.000 0.259 227 E C 1.033 177.508 176.600 -0.208 0.000 1.099 227 E CA -1.145 55.047 56.400 -0.346 0.000 0.970 227 E CB -0.603 29.002 29.700 -0.158 0.000 1.143 227 E HN 0.253 nan 8.360 nan 0.000 0.441 228 F N 1.736 121.689 119.950 0.004 0.000 2.206 228 F HA -0.034 4.490 4.527 -0.005 0.000 0.298 228 F C 2.042 177.876 175.800 0.058 0.000 1.090 228 F CA 0.834 58.862 58.000 0.047 0.000 1.323 228 F CB -0.159 38.858 39.000 0.028 0.000 1.028 228 F HN 0.259 nan 8.300 nan 0.000 0.492 229 K N 0.369 120.897 120.400 0.214 0.000 2.097 229 K HA -0.159 4.158 4.320 -0.005 0.000 0.206 229 K C 2.128 178.792 176.600 0.108 0.000 1.049 229 K CA 1.078 57.447 56.287 0.136 0.000 0.933 229 K CB -0.141 32.416 32.500 0.095 0.000 0.717 229 K HN 0.047 nan 8.250 nan 0.000 0.442 230 K N -0.010 120.442 120.400 0.086 0.000 2.001 230 K HA -0.091 4.226 4.320 -0.005 0.000 0.208 230 K C 2.110 178.768 176.600 0.098 0.000 1.048 230 K CA 1.305 57.633 56.287 0.068 0.000 0.932 230 K CB -0.130 32.390 32.500 0.034 0.000 0.715 230 K HN 0.155 nan 8.250 nan 0.000 0.437 231 A N 1.161 124.062 122.820 0.134 0.000 1.877 231 A HA -0.233 4.084 4.320 -0.005 0.000 0.216 231 A C 2.023 179.716 177.584 0.182 0.000 1.186 231 A CA 1.554 53.696 52.037 0.175 0.000 0.620 231 A CB -0.574 18.589 19.000 0.272 0.000 0.822 231 A HN 0.412 nan 8.150 nan 0.000 0.443 232 Q N -0.705 119.204 119.800 0.181 0.000 2.124 232 Q HA -0.161 4.176 4.340 -0.005 0.000 0.202 232 Q C 2.204 178.308 176.000 0.173 0.000 0.977 232 Q CA 1.507 57.414 55.803 0.174 0.000 0.850 232 Q CB -0.125 28.694 28.738 0.135 0.000 0.901 232 Q HN 0.492 nan 8.270 nan 0.000 0.429 233 K N 0.636 121.112 120.400 0.126 0.000 2.057 233 K HA -0.128 4.189 4.320 -0.005 0.000 0.207 233 K C 1.969 178.620 176.600 0.085 0.000 1.049 233 K CA 1.069 57.410 56.287 0.091 0.000 0.931 233 K CB -0.132 32.409 32.500 0.069 0.000 0.714 233 K HN 0.234 nan 8.250 nan 0.000 0.440 234 L N -0.498 120.783 121.223 0.097 0.000 2.072 234 L HA -0.173 4.164 4.340 -0.005 0.000 0.205 234 L C 2.564 179.487 176.870 0.090 0.000 1.079 234 L CA 1.298 56.187 54.840 0.081 0.000 0.752 234 L CB -0.611 41.497 42.059 0.082 0.000 0.906 234 L HN 0.293 nan 8.230 nan 0.000 0.436 235 H N 0.252 119.345 119.070 0.038 0.000 2.357 235 H HA -0.268 4.286 4.556 -0.005 0.000 0.296 235 H C 2.288 177.631 175.328 0.024 0.000 1.108 235 H CA 2.151 58.214 56.048 0.025 0.000 1.273 235 H CB 0.043 29.820 29.762 0.024 0.000 1.367 235 H HN 0.269 nan 8.280 nan 0.000 0.498 236 Q N -0.910 118.850 119.800 -0.066 0.000 2.172 236 Q HA -0.027 4.311 4.340 -0.005 0.000 0.200 236 Q C 2.253 178.201 176.000 -0.088 0.000 0.964 236 Q CA 1.033 56.768 55.803 -0.112 0.000 0.855 236 Q CB -0.054 28.692 28.738 0.014 0.000 0.918 236 Q HN 0.468 nan 8.270 nan 0.000 0.444 237 L N -0.011 121.188 121.223 -0.040 0.000 2.027 237 L HA -0.135 4.202 4.340 -0.005 0.000 0.206 237 L C 1.879 178.728 176.870 -0.036 0.000 1.074 237 L CA 1.495 56.323 54.840 -0.021 0.000 0.745 237 L CB -0.532 41.530 42.059 0.006 0.000 0.898 237 L HN 0.292 nan 8.230 nan 0.000 0.433 238 L N -1.297 119.895 121.223 -0.053 0.000 2.013 238 L HA -0.259 4.078 4.340 -0.005 0.000 0.212 238 L C 2.417 179.245 176.870 -0.071 0.000 1.073 238 L CA 1.860 56.673 54.840 -0.045 0.000 0.753 238 L CB -0.258 41.774 42.059 -0.045 0.000 0.890 238 L HN 0.183 nan 8.230 nan 0.000 0.432 239 V N -0.259 119.553 119.914 -0.171 0.000 2.270 239 V HA -0.294 3.823 4.120 -0.005 0.000 0.245 239 V C 2.566 178.625 176.094 -0.060 0.000 1.043 239 V CA 1.863 64.073 62.300 -0.150 0.000 1.014 239 V CB -0.588 31.082 31.823 -0.256 0.000 0.645 239 V HN 0.445 nan 8.190 nan 0.000 0.447 240 R N -0.438 120.030 120.500 -0.054 0.000 2.113 240 R HA -0.186 4.151 4.340 -0.005 0.000 0.244 240 R C 2.179 178.484 176.300 0.008 0.000 1.142 240 R CA 1.947 58.038 56.100 -0.016 0.000 0.953 240 R CB -0.692 29.600 30.300 -0.013 0.000 0.860 240 R HN 0.406 nan 8.270 nan 0.000 0.438 241 V N -0.160 119.760 119.914 0.011 0.000 2.323 241 V HA -0.203 3.915 4.120 -0.005 0.000 0.244 241 V C 2.094 178.225 176.094 0.061 0.000 1.041 241 V CA 2.111 64.429 62.300 0.029 0.000 1.025 241 V CB -0.476 31.363 31.823 0.027 0.000 0.656 241 V HN 0.431 nan 8.190 nan 0.000 0.451 242 T N 0.065 114.668 114.554 0.082 0.000 2.665 242 T HA -0.248 4.099 4.350 -0.005 0.000 0.268 242 T C 1.619 176.463 174.700 0.240 0.000 1.035 242 T CA 1.990 64.196 62.100 0.177 0.000 1.151 242 T CB -0.436 68.507 68.868 0.124 0.000 0.862 242 T HN 0.471 nan 8.240 nan 0.000 0.438 243 D N 1.072 121.550 120.400 0.129 0.000 2.144 243 D HA -0.078 4.559 4.640 -0.005 0.000 0.199 243 D C 2.457 178.830 176.300 0.121 0.000 0.984 243 D CA 1.480 55.555 54.000 0.125 0.000 0.834 243 D CB -0.528 40.305 40.800 0.056 0.000 0.955 243 D HN 0.535 nan 8.370 nan 0.000 0.465 244 S N -0.219 115.525 115.700 0.074 0.000 2.447 244 S HA -0.090 4.377 4.470 -0.005 0.000 0.233 244 S C 1.647 176.249 174.600 0.004 0.000 1.006 244 S CA 0.392 58.612 58.200 0.033 0.000 0.957 244 S CB -0.131 63.076 63.200 0.013 0.000 0.773 244 S HN 0.058 nan 8.310 nan 0.000 0.507 245 L N -0.140 121.085 121.223 0.004 0.000 2.591 245 L HA 0.472 4.810 4.340 -0.005 0.000 0.228 245 L C 0.285 176.888 176.870 -0.445 0.000 1.133 245 L CA 0.652 55.375 54.840 -0.194 0.000 0.880 245 L CB -0.869 41.057 42.059 -0.222 0.000 1.033 245 L HN 0.356 nan 8.230 nan 0.000 0.450 246 F N -2.706 117.237 119.950 -0.013 0.000 2.815 246 F HA 0.162 4.685 4.527 -0.006 0.000 0.323 246 F C 1.646 177.441 175.800 -0.008 0.000 1.151 246 F CA -0.093 57.901 58.000 -0.009 0.000 1.191 246 F CB 0.136 39.134 39.000 -0.002 0.000 1.069 246 F HN -0.099 nan 8.300 nan 0.000 0.514 247 M N 0.312 119.966 119.600 0.090 0.000 2.394 247 M HA 0.204 4.681 4.480 -0.005 0.000 0.264 247 M C 0.913 177.231 176.300 0.031 0.000 1.073 247 M CA 0.434 55.767 55.300 0.055 0.000 1.111 247 M CB -0.915 31.703 32.600 0.029 0.000 1.401 247 M HN 0.096 nan 8.290 nan 0.000 0.448 248 A N -0.273 122.550 122.820 0.004 0.000 2.479 248 A HA 0.709 5.026 4.320 -0.005 0.000 0.296 248 A C -2.477 175.100 177.584 -0.012 0.000 1.121 248 A CA -1.486 50.548 52.037 -0.005 0.000 0.743 248 A CB 0.327 19.311 19.000 -0.026 0.000 1.323 248 A HN 0.015 nan 8.150 nan 0.000 0.415 249 P HA 0.033 nan 4.420 nan 0.000 0.258 249 P C 0.046 177.313 177.300 -0.054 0.000 1.172 249 P CA 0.653 63.754 63.100 0.001 0.000 0.762 249 P CB 0.428 32.128 31.700 0.000 0.000 0.764 250 S N 4.509 120.167 115.700 -0.071 0.000 2.572 250 S HA 0.200 4.667 4.470 -0.005 0.000 0.279 250 S C -1.448 173.096 174.600 -0.093 0.000 1.341 250 S CA -0.992 57.102 58.200 -0.177 0.000 1.043 250 S CB -0.141 62.912 63.200 -0.246 0.000 0.887 250 S HN 0.341 nan 8.310 nan 0.000 0.516 251 P HA 0.232 nan 4.420 nan 0.000 0.254 251 P C 0.621 177.808 177.300 -0.189 0.000 1.620 251 P CA -0.196 62.782 63.100 -0.203 0.000 1.050 251 P CB -0.042 31.541 31.700 -0.195 0.000 1.539 252 T N 0.861 115.329 114.554 -0.143 0.000 2.777 252 T HA -0.045 4.303 4.350 -0.005 0.000 0.266 252 T C -0.748 173.870 174.700 -0.137 0.000 1.040 252 T CA 1.661 63.692 62.100 -0.114 0.000 1.141 252 T CB -1.656 67.167 68.868 -0.074 0.000 0.868 252 T HN 0.225 nan 8.240 nan 0.000 0.444 253 P HA -0.075 nan 4.420 nan 0.000 0.214 253 P C 1.796 178.985 177.300 -0.185 0.000 1.163 253 P CA 0.543 63.541 63.100 -0.171 0.000 0.889 253 P CB -0.255 31.314 31.700 -0.220 0.000 0.790 254 V N -0.368 119.393 119.914 -0.254 0.000 2.626 254 V HA -0.213 3.904 4.120 -0.005 0.000 0.252 254 V C 2.056 178.010 176.094 -0.233 0.000 1.067 254 V CA 1.816 63.959 62.300 -0.261 0.000 1.081 254 V CB -0.833 30.761 31.823 -0.383 0.000 0.686 254 V HN 0.069 nan 8.190 nan 0.000 0.468 255 K N -0.799 119.472 120.400 -0.214 0.000 2.103 255 K HA -0.102 4.215 4.320 -0.005 0.000 0.204 255 K C 2.068 178.594 176.600 -0.123 0.000 1.052 255 K CA 1.804 57.989 56.287 -0.170 0.000 0.945 255 K CB -0.314 32.094 32.500 -0.154 0.000 0.722 255 K HN 0.480 nan 8.250 nan 0.000 0.443 256 T N 1.038 115.526 114.554 -0.110 0.000 2.857 256 T HA -0.073 4.275 4.350 -0.005 0.000 0.266 256 T C 1.960 176.614 174.700 -0.076 0.000 1.048 256 T CA 1.141 63.192 62.100 -0.082 0.000 1.139 256 T CB -0.132 68.693 68.868 -0.071 0.000 0.874 256 T HN 0.266 nan 8.240 nan 0.000 0.455 257 A N 1.481 124.250 122.820 -0.085 0.000 1.877 257 A HA -0.005 4.312 4.320 -0.005 0.000 0.216 257 A C 2.293 179.841 177.584 -0.060 0.000 1.186 257 A CA 1.219 53.218 52.037 -0.064 0.000 0.620 257 A CB -0.947 18.015 19.000 -0.064 0.000 0.822 257 A HN 0.458 nan 8.150 nan 0.000 0.443 258 L N -0.804 120.372 121.223 -0.078 0.000 2.079 258 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 258 L C 2.959 179.767 176.870 -0.103 0.000 1.081 258 L CA 1.621 56.404 54.840 -0.095 0.000 0.752 258 L CB -0.430 41.566 42.059 -0.105 0.000 0.896 258 L HN 0.500 nan 8.230 nan 0.000 0.433 259 Q N 0.258 120.006 119.800 -0.086 0.000 2.050 259 Q HA -0.213 4.125 4.340 -0.005 0.000 0.202 259 Q C 2.184 178.149 176.000 -0.058 0.000 0.980 259 Q CA 1.742 57.502 55.803 -0.072 0.000 0.840 259 Q CB -0.155 28.547 28.738 -0.060 0.000 0.898 259 Q HN 0.506 nan 8.270 nan 0.000 0.424 260 M N 0.412 119.982 119.600 -0.050 0.000 2.539 260 M HA -0.108 4.369 4.480 -0.005 0.000 0.261 260 M C 1.455 177.736 176.300 -0.031 0.000 1.069 260 M CA 0.744 56.023 55.300 -0.036 0.000 1.081 260 M CB 0.033 32.615 32.600 -0.030 0.000 1.412 260 M HN 0.059 nan 8.290 nan 0.000 0.482 261 V N -3.491 116.397 119.914 -0.043 0.000 2.940 261 V HA 0.581 4.698 4.120 -0.005 0.000 0.366 261 V C 0.724 176.781 176.094 -0.061 0.000 1.353 261 V CA -0.028 62.249 62.300 -0.037 0.000 1.232 261 V CB -0.653 31.158 31.823 -0.021 0.000 1.278 261 V HN 0.546 nan 8.190 nan 0.000 0.546 262 G N 1.230 109.994 108.800 -0.060 0.000 2.273 262 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.280 262 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.280 262 G C -0.301 174.540 174.900 -0.098 0.000 1.047 262 G CA 0.780 45.842 45.100 -0.063 0.000 0.869 262 G HN 0.950 nan 8.290 nan 0.000 0.502 263 L N 0.700 121.846 121.223 -0.129 0.000 2.489 263 L HA 0.331 4.669 4.340 -0.005 0.000 0.257 263 L C -0.238 176.556 176.870 -0.126 0.000 1.215 263 L CA -0.780 53.962 54.840 -0.163 0.000 0.915 263 L CB 0.820 42.696 42.059 -0.306 0.000 1.146 263 L HN 0.195 nan 8.230 nan 0.000 0.494 264 D N 1.743 122.090 120.400 -0.088 0.000 2.417 264 D HA 0.122 4.759 4.640 -0.005 0.000 0.250 264 D C 0.647 176.899 176.300 -0.079 0.000 1.166 264 D CA 0.260 54.217 54.000 -0.072 0.000 0.881 264 D CB 1.697 42.468 40.800 -0.049 0.000 1.164 264 D HN 0.331 nan 8.370 nan 0.000 0.467 265 V N 1.092 120.952 119.914 -0.089 0.000 3.078 265 V HA 0.508 4.625 4.120 -0.005 0.000 0.344 265 V C 0.793 176.819 176.094 -0.113 0.000 1.409 265 V CA 0.356 62.587 62.300 -0.115 0.000 1.146 265 V CB -0.073 31.664 31.823 -0.143 0.000 1.126 265 V HN 0.783 nan 8.190 nan 0.000 0.513 266 G N 0.759 109.525 108.800 -0.057 0.000 2.642 266 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.231 266 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.231 266 G C -0.089 174.813 174.900 0.004 0.000 1.338 266 G CA 0.250 45.349 45.100 -0.002 0.000 0.883 266 G HN 1.082 nan 8.290 nan 0.000 0.570 267 S N -2.272 113.474 115.700 0.077 0.000 2.816 267 S HA 0.859 5.326 4.470 -0.005 0.000 0.253 267 S C 0.307 175.017 174.600 0.184 0.000 1.055 267 S CA 0.932 59.175 58.200 0.072 0.000 1.032 267 S CB 0.903 64.130 63.200 0.046 0.000 1.270 267 S HN 2.210 nan 8.310 nan 0.000 0.587 268 V N -0.423 119.583 119.914 0.154 0.000 3.040 268 V HA 0.736 4.853 4.120 -0.005 0.000 0.312 268 V C -1.144 175.008 176.094 0.095 0.000 1.115 268 V CA -1.122 61.292 62.300 0.191 0.000 0.998 268 V CB 1.503 33.371 31.823 0.075 0.000 1.042 268 V HN 0.790 nan 8.190 nan 0.000 0.433 269 R N 1.642 122.186 120.500 0.073 0.000 2.428 269 R HA 0.654 4.991 4.340 -0.005 0.000 0.294 269 R C -0.576 175.707 176.300 -0.028 0.000 1.000 269 R CA -0.740 55.326 56.100 -0.056 0.000 0.960 269 R CB 1.462 31.676 30.300 -0.142 0.000 1.076 269 R HN 0.714 nan 8.270 nan 0.000 0.475 270 L N 4.054 125.250 121.223 -0.046 0.000 2.543 270 L HA 0.005 4.342 4.340 -0.005 0.000 0.285 270 L C -0.925 175.924 176.870 -0.035 0.000 1.236 270 L CA -0.799 54.020 54.840 -0.036 0.000 0.871 270 L CB 0.332 42.367 42.059 -0.039 0.000 1.121 270 L HN 0.534 nan 8.230 nan 0.000 0.501 271 P HA 0.051 nan 4.420 nan 0.000 0.245 271 P C 0.006 177.294 177.300 -0.019 0.000 1.212 271 P CA 0.422 63.507 63.100 -0.026 0.000 0.774 271 P CB 0.150 31.834 31.700 -0.028 0.000 0.999 272 L N 0.266 121.480 121.223 -0.014 0.000 2.397 272 L HA 0.260 4.597 4.340 -0.005 0.000 0.271 272 L C 0.746 177.610 176.870 -0.010 0.000 1.148 272 L CA -0.426 54.408 54.840 -0.010 0.000 0.825 272 L CB 0.344 42.401 42.059 -0.003 0.000 1.117 272 L HN -0.135 nan 8.230 nan 0.000 0.456 273 L N 2.612 123.827 121.223 -0.013 0.000 2.303 273 L HA 0.571 4.908 4.340 -0.005 0.000 0.266 273 L C -2.216 174.645 176.870 -0.015 0.000 1.011 273 L CA -2.042 52.790 54.840 -0.013 0.000 0.818 273 L CB 1.695 43.746 42.059 -0.014 0.000 1.326 273 L HN 0.356 nan 8.230 nan 0.000 0.435 274 P HA 0.110 nan 4.420 nan 0.000 0.272 274 P C -0.693 176.594 177.300 -0.023 0.000 1.230 274 P CA -0.574 62.515 63.100 -0.019 0.000 0.788 274 P CB 0.345 32.035 31.700 -0.016 0.000 0.949 275 L N 1.180 122.386 121.223 -0.028 0.000 2.506 275 L HA 0.087 4.425 4.340 -0.005 0.000 0.281 275 L C 1.387 178.245 176.870 -0.020 0.000 1.228 275 L CA 0.786 55.610 54.840 -0.027 0.000 0.850 275 L CB -0.861 41.179 42.059 -0.032 0.000 1.110 275 L HN 0.516 nan 8.230 nan 0.000 0.496 276 T N -1.005 113.539 114.554 -0.016 0.000 2.766 276 T HA 0.129 4.476 4.350 -0.005 0.000 0.295 276 T C 1.062 175.754 174.700 -0.013 0.000 1.024 276 T CA -0.179 61.913 62.100 -0.013 0.000 1.018 276 T CB 0.686 69.549 68.868 -0.010 0.000 1.002 276 T HN 0.602 nan 8.240 nan 0.000 0.532 277 E N 0.461 120.654 120.200 -0.011 0.000 2.021 277 E HA -0.250 4.097 4.350 -0.005 0.000 0.200 277 E C 2.013 178.608 176.600 -0.010 0.000 1.015 277 E CA 2.023 58.417 56.400 -0.010 0.000 0.824 277 E CB -0.579 29.116 29.700 -0.009 0.000 0.762 277 E HN 0.808 nan 8.360 nan 0.000 0.454 278 E N 0.716 120.911 120.200 -0.008 0.000 2.095 278 E HA -0.340 4.007 4.350 -0.005 0.000 0.212 278 E C 2.005 178.600 176.600 -0.008 0.000 1.044 278 E CA 2.287 58.683 56.400 -0.006 0.000 0.857 278 E CB -0.362 29.335 29.700 -0.005 0.000 0.764 278 E HN 0.529 nan 8.360 nan 0.000 0.462 279 E N -0.210 119.984 120.200 -0.010 0.000 2.085 279 E HA -0.192 4.156 4.350 -0.005 0.000 0.194 279 E C 2.489 179.079 176.600 -0.017 0.000 0.994 279 E CA 1.065 57.457 56.400 -0.013 0.000 0.801 279 E CB -0.134 29.556 29.700 -0.016 0.000 0.743 279 E HN 0.234 nan 8.360 nan 0.000 0.453 280 R N 0.293 120.783 120.500 -0.018 0.000 2.073 280 R HA -0.127 4.210 4.340 -0.005 0.000 0.234 280 R C 2.456 178.747 176.300 -0.016 0.000 1.134 280 R CA 1.258 57.347 56.100 -0.020 0.000 0.952 280 R CB -0.399 29.890 30.300 -0.019 0.000 0.850 280 R HN 0.080 nan 8.270 nan 0.000 0.433 281 V N 0.502 120.409 119.914 -0.012 0.000 2.343 281 V HA -0.247 3.870 4.120 -0.005 0.000 0.247 281 V C 2.184 178.274 176.094 -0.007 0.000 1.051 281 V CA 2.182 64.477 62.300 -0.009 0.000 1.036 281 V CB -0.550 31.269 31.823 -0.006 0.000 0.654 281 V HN 0.440 nan 8.190 nan 0.000 0.451 282 T N 0.383 114.933 114.554 -0.007 0.000 2.708 282 T HA -0.193 4.154 4.350 -0.005 0.000 0.266 282 T C 1.885 176.581 174.700 -0.006 0.000 1.037 282 T CA 1.867 63.964 62.100 -0.005 0.000 1.146 282 T CB -0.339 68.527 68.868 -0.003 0.000 0.865 282 T HN 0.315 nan 8.240 nan 0.000 0.435 283 L N 1.112 122.328 121.223 -0.012 0.000 2.056 283 L HA -0.054 4.283 4.340 -0.005 0.000 0.207 283 L C 2.571 179.434 176.870 -0.013 0.000 1.078 283 L CA 1.777 56.608 54.840 -0.016 0.000 0.749 283 L CB -0.737 41.305 42.059 -0.028 0.000 0.901 283 L HN 0.143 nan 8.230 nan 0.000 0.433 284 Q N -0.376 119.416 119.800 -0.013 0.000 2.014 284 Q HA -0.229 4.109 4.340 -0.005 0.000 0.207 284 Q C 2.208 178.205 176.000 -0.005 0.000 0.993 284 Q CA 2.701 58.498 55.803 -0.010 0.000 0.850 284 Q CB -0.561 28.171 28.738 -0.010 0.000 0.916 284 Q HN 0.596 nan 8.270 nan 0.000 0.417 285 S N -0.608 115.090 115.700 -0.004 0.000 2.372 285 S HA -0.207 4.260 4.470 -0.005 0.000 0.227 285 S C 1.933 176.534 174.600 0.001 0.000 1.044 285 S CA 1.631 59.831 58.200 -0.000 0.000 1.050 285 S CB -0.687 62.513 63.200 0.000 0.000 0.901 285 S HN 0.329 nan 8.310 nan 0.000 0.447 286 V N 1.846 121.760 119.914 0.001 0.000 2.427 286 V HA -0.144 3.974 4.120 -0.005 0.000 0.248 286 V C 2.326 178.423 176.094 0.005 0.000 1.051 286 V CA 1.350 63.652 62.300 0.004 0.000 1.048 286 V CB -0.665 31.161 31.823 0.004 0.000 0.666 286 V HN 0.439 nan 8.190 nan 0.000 0.456 287 M N -0.462 119.139 119.600 0.002 0.000 2.229 287 M HA -0.149 4.329 4.480 -0.005 0.000 0.264 287 M C 2.187 178.491 176.300 0.008 0.000 1.063 287 M CA 1.492 56.795 55.300 0.005 0.000 1.114 287 M CB -1.167 31.433 32.600 -0.001 0.000 1.387 287 M HN 0.423 nan 8.290 nan 0.000 0.420 288 Q N -0.169 119.634 119.800 0.005 0.000 2.119 288 Q HA -0.104 4.233 4.340 -0.005 0.000 0.201 288 Q C 2.102 178.107 176.000 0.008 0.000 0.972 288 Q CA 1.839 57.646 55.803 0.006 0.000 0.847 288 Q CB -0.140 28.600 28.738 0.004 0.000 0.903 288 Q HN 0.637 nan 8.270 nan 0.000 0.433 289 S N 0.158 115.863 115.700 0.008 0.000 2.500 289 S HA -0.068 4.400 4.470 -0.005 0.000 0.239 289 S C 0.793 175.400 174.600 0.012 0.000 0.989 289 S CA 0.071 58.276 58.200 0.010 0.000 0.951 289 S CB -0.421 62.784 63.200 0.009 0.000 0.759 289 S HN 0.210 nan 8.310 nan 0.000 0.523 290 I N 3.299 123.878 120.570 0.014 0.000 2.517 290 I HA 0.215 4.382 4.170 -0.005 0.000 0.285 290 I C -2.274 173.854 176.117 0.018 0.000 1.106 290 I CA -2.096 59.215 61.300 0.018 0.000 1.402 290 I CB 0.284 38.297 38.000 0.023 0.000 1.399 290 I HN 0.076 nan 8.210 nan 0.000 0.535 291 P HA 0.181 nan 4.420 nan 0.000 0.268 291 P C -0.716 176.595 177.300 0.018 0.000 1.205 291 P CA -0.086 63.024 63.100 0.017 0.000 0.771 291 P CB 0.596 32.306 31.700 0.018 0.000 0.858 292 R N 0.000 120.510 120.500 0.016 0.000 2.786 292 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 292 R CA 0.000 56.110 56.100 0.016 0.000 0.921 292 R CB 0.000 30.311 30.300 0.018 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535