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 3hij_1_D 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 AIXDAGGDVL 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 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 I N 3.888 124.334 120.570 -0.207 0.000 2.775 2 I HA 0.151 4.321 4.170 -0.001 0.000 0.290 2 I C -0.547 175.266 176.117 -0.506 0.000 1.203 2 I CA 0.837 61.931 61.300 -0.343 0.000 1.433 2 I CB 0.276 38.031 38.000 -0.408 0.000 1.354 2 I HN 0.745 nan 8.210 nan 0.000 0.579 3 D N 6.725 126.870 120.400 -0.425 0.000 2.440 3 D HA 0.205 4.845 4.640 -0.001 0.000 0.239 3 D C -0.044 176.095 176.300 -0.268 0.000 1.084 3 D CA -0.325 53.487 54.000 -0.314 0.000 0.843 3 D CB 0.824 41.543 40.800 -0.135 0.000 1.097 3 D HN 0.323 nan 8.370 nan 0.000 0.531 4 F N 2.206 122.176 119.950 0.034 0.000 2.789 4 F HA 0.328 4.855 4.527 -0.001 0.000 0.300 4 F C 1.891 177.717 175.800 0.044 0.000 1.132 4 F CA 0.479 58.470 58.000 -0.015 0.000 1.404 4 F CB -0.385 38.518 39.000 -0.161 0.000 1.114 4 F HN 0.599 nan 8.300 nan 0.000 0.584 5 G N 0.572 109.506 108.800 0.224 0.000 2.693 5 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.226 5 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.226 5 G C 0.884 175.935 174.900 0.252 0.000 1.354 5 G CA 0.155 45.354 45.100 0.165 0.000 0.873 5 G HN 0.335 nan 8.290 nan 0.000 0.562 6 T N -1.941 112.708 114.554 0.158 0.000 3.051 6 T HA 0.473 4.823 4.350 -0.001 0.000 0.255 6 T C 1.161 175.964 174.700 0.171 0.000 1.085 6 T CA 1.294 63.479 62.100 0.142 0.000 1.109 6 T CB 0.184 69.089 68.868 0.062 0.000 0.921 6 T HN 0.862 nan 8.240 nan 0.000 0.488 7 I N 1.997 122.640 120.570 0.121 0.000 2.495 7 I HA 0.570 4.740 4.170 -0.001 0.000 0.277 7 I C -0.238 175.883 176.117 0.007 0.000 1.045 7 I CA -1.200 60.140 61.300 0.067 0.000 1.135 7 I CB 1.393 39.406 38.000 0.021 0.000 1.241 7 I HN 0.147 nan 8.210 nan 0.000 0.469 8 A N 4.217 127.010 122.820 -0.044 0.000 2.328 8 A HA 0.692 5.011 4.320 -0.001 0.000 0.284 8 A C 0.103 177.603 177.584 -0.139 0.000 1.160 8 A CA -0.108 51.837 52.037 -0.153 0.000 0.818 8 A CB 0.447 19.238 19.000 -0.347 0.000 1.087 8 A HN 0.573 nan 8.150 nan 0.000 0.504 9 T N 2.266 116.734 114.554 -0.145 0.000 2.771 9 T HA 0.514 4.864 4.350 -0.001 0.000 0.281 9 T C 0.297 174.923 174.700 -0.124 0.000 0.982 9 T CA 0.168 62.176 62.100 -0.153 0.000 0.978 9 T CB 1.290 70.018 68.868 -0.234 0.000 0.930 9 T HN 0.936 nan 8.240 nan 0.000 0.447 10 A N 5.514 128.300 122.820 -0.057 0.000 2.671 10 A HA 0.459 4.779 4.320 -0.001 0.000 0.306 10 A C 0.721 178.377 177.584 0.120 0.000 1.473 10 A CA -0.670 51.362 52.037 -0.009 0.000 1.155 10 A CB -0.833 18.161 19.000 -0.009 0.000 1.123 10 A HN 0.953 nan 8.150 nan 0.000 0.545 11 M N 2.982 122.627 119.600 0.075 0.000 2.239 11 M HA 0.459 4.939 4.480 -0.001 0.000 0.348 11 M C 0.226 176.612 176.300 0.144 0.000 1.239 11 M CA -0.525 54.888 55.300 0.188 0.000 1.114 11 M CB 0.257 32.907 32.600 0.083 0.000 1.641 11 M HN 0.491 nan 8.290 nan 0.000 0.453 12 V N 0.963 120.959 119.914 0.137 0.000 2.963 12 V HA 0.269 4.389 4.120 -0.001 0.000 0.306 12 V C 0.159 176.156 176.094 -0.162 0.000 1.077 12 V CA -0.357 61.875 62.300 -0.113 0.000 1.124 12 V CB 0.584 32.248 31.823 -0.264 0.000 0.987 12 V HN 0.918 nan 8.190 nan 0.000 0.487 13 T N 5.760 120.121 114.554 -0.322 0.000 2.832 13 T HA 0.420 4.770 4.350 -0.001 0.000 0.313 13 T C -2.540 171.636 174.700 -0.874 0.000 1.035 13 T CA -0.851 60.953 62.100 -0.494 0.000 0.950 13 T CB 0.874 69.464 68.868 -0.464 0.000 0.984 13 T HN 0.727 nan 8.240 nan 0.000 0.486 14 P HA 0.258 nan 4.420 nan 0.000 0.268 14 P C -0.811 176.172 177.300 -0.527 0.000 1.204 14 P CA -0.073 62.742 63.100 -0.476 0.000 0.768 14 P CB 0.246 31.795 31.700 -0.252 0.000 0.842 15 F N 1.206 121.086 119.950 -0.115 0.000 2.522 15 F HA 0.317 4.843 4.527 -0.001 0.000 0.324 15 F C 1.078 176.825 175.800 -0.088 0.000 1.077 15 F CA -0.915 57.017 58.000 -0.113 0.000 0.944 15 F CB 1.459 40.403 39.000 -0.094 0.000 1.175 15 F HN 0.280 nan 8.300 nan 0.000 0.468 16 D N 0.807 121.290 120.400 0.137 0.000 2.478 16 D HA 0.088 4.727 4.640 -0.001 0.000 0.269 16 D C 1.082 177.410 176.300 0.046 0.000 1.232 16 D CA -0.430 53.605 54.000 0.058 0.000 1.059 16 D CB 0.458 41.278 40.800 0.035 0.000 1.104 16 D HN 0.455 nan 8.370 nan 0.000 0.566 17 I N -0.290 120.292 120.570 0.019 0.000 2.399 17 I HA -0.244 3.925 4.170 -0.001 0.000 0.254 17 I C 0.907 177.018 176.117 -0.009 0.000 1.146 17 I CA 1.593 62.896 61.300 0.005 0.000 1.412 17 I CB -0.649 37.351 38.000 0.000 0.000 1.076 17 I HN 0.387 nan 8.210 nan 0.000 0.432 18 N N 0.100 118.792 118.700 -0.013 0.000 2.336 18 N HA 0.227 4.967 4.740 -0.001 0.000 0.189 18 N C 1.121 176.586 175.510 -0.076 0.000 1.113 18 N CA 0.603 53.632 53.050 -0.036 0.000 0.858 18 N CB 0.400 38.870 38.487 -0.027 0.000 0.970 18 N HN 0.468 nan 8.380 nan 0.000 0.471 19 G N 0.565 109.319 108.800 -0.077 0.000 2.157 19 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.248 19 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.248 19 G C -0.297 174.426 174.900 -0.295 0.000 0.979 19 G CA -0.219 44.746 45.100 -0.225 0.000 0.650 19 G HN 0.381 nan 8.290 nan 0.000 0.529 20 N N -0.301 118.349 118.700 -0.083 0.000 2.483 20 N HA 0.557 5.296 4.740 -0.001 0.000 0.269 20 N C 0.656 176.245 175.510 0.131 0.000 1.209 20 N CA -0.678 52.359 53.050 -0.023 0.000 0.969 20 N CB 0.937 39.428 38.487 0.006 0.000 1.173 20 N HN 0.243 nan 8.380 nan 0.000 0.475 21 I N 0.904 121.528 120.570 0.091 0.000 2.828 21 I HA -0.139 4.031 4.170 -0.001 0.000 0.292 21 I C 0.333 176.271 176.117 -0.298 0.000 1.206 21 I CA 0.752 61.962 61.300 -0.149 0.000 1.420 21 I CB 0.029 37.676 38.000 -0.588 0.000 1.368 21 I HN 0.479 nan 8.210 nan 0.000 0.556 22 D N 7.316 127.567 120.400 -0.249 0.000 2.479 22 D HA 0.124 4.763 4.640 -0.001 0.000 0.218 22 D C 0.745 176.907 176.300 -0.229 0.000 1.131 22 D CA -0.192 53.716 54.000 -0.153 0.000 0.916 22 D CB 0.397 41.151 40.800 -0.078 0.000 1.022 22 D HN 0.312 nan 8.370 nan 0.000 0.515 23 F N 2.077 121.943 119.950 -0.140 0.000 2.171 23 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 23 F C 2.513 178.216 175.800 -0.161 0.000 1.090 23 F CA 1.120 58.934 58.000 -0.311 0.000 1.293 23 F CB -0.158 38.557 39.000 -0.475 0.000 1.013 23 F HN 0.479 nan 8.300 nan 0.000 0.486 24 A N -0.349 122.538 122.820 0.111 0.000 1.898 24 A HA -0.203 4.117 4.320 -0.001 0.000 0.216 24 A C 2.082 179.711 177.584 0.076 0.000 1.181 24 A CA 1.687 53.789 52.037 0.109 0.000 0.620 24 A CB -0.574 18.473 19.000 0.079 0.000 0.819 24 A HN 0.240 nan 8.150 nan 0.000 0.442 25 K N -0.637 119.776 120.400 0.022 0.000 2.148 25 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 25 K C 1.993 178.595 176.600 0.004 0.000 1.050 25 K CA 1.699 57.982 56.287 -0.006 0.000 0.942 25 K CB -0.392 32.078 32.500 -0.050 0.000 0.724 25 K HN 0.474 nan 8.250 nan 0.000 0.446 26 T N -0.089 114.467 114.554 0.005 0.000 2.708 26 T HA -0.134 4.215 4.350 -0.001 0.000 0.266 26 T C 1.634 176.428 174.700 0.156 0.000 1.037 26 T CA 1.928 64.056 62.100 0.048 0.000 1.146 26 T CB -0.506 68.372 68.868 0.018 0.000 0.865 26 T HN 0.317 nan 8.240 nan 0.000 0.435 27 T N 1.724 116.436 114.554 0.263 0.000 2.653 27 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 27 T C 1.978 176.748 174.700 0.117 0.000 1.035 27 T CA 1.756 63.981 62.100 0.208 0.000 1.154 27 T CB -0.271 68.732 68.868 0.224 0.000 0.862 27 T HN 0.394 nan 8.240 nan 0.000 0.441 28 K N 0.471 120.927 120.400 0.094 0.000 2.057 28 K HA -0.050 4.269 4.320 -0.001 0.000 0.207 28 K C 2.207 178.859 176.600 0.086 0.000 1.049 28 K CA 0.985 57.314 56.287 0.070 0.000 0.931 28 K CB -0.353 32.167 32.500 0.033 0.000 0.714 28 K HN 0.213 nan 8.250 nan 0.000 0.440 29 L N 0.365 121.629 121.223 0.068 0.000 2.056 29 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 29 L C 1.866 178.826 176.870 0.150 0.000 1.078 29 L CA 1.346 56.244 54.840 0.098 0.000 0.749 29 L CB -0.375 41.716 42.059 0.053 0.000 0.901 29 L HN 0.005 nan 8.230 nan 0.000 0.433 30 V N 0.678 120.654 119.914 0.104 0.000 2.332 30 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 30 V C 2.432 178.567 176.094 0.068 0.000 1.055 30 V CA 2.091 64.437 62.300 0.076 0.000 1.038 30 V CB -0.887 30.974 31.823 0.063 0.000 0.651 30 V HN 0.559 nan 8.190 nan 0.000 0.450 31 N N -0.908 117.842 118.700 0.083 0.000 2.171 31 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 31 N C 1.784 177.345 175.510 0.086 0.000 1.021 31 N CA 1.631 54.720 53.050 0.065 0.000 0.854 31 N CB -0.430 38.095 38.487 0.063 0.000 0.994 31 N HN 0.673 nan 8.380 nan 0.000 0.426 32 Y N 1.985 122.284 120.300 -0.002 0.000 2.165 32 Y HA -0.128 4.421 4.550 -0.001 0.000 0.286 32 Y C 2.175 178.063 175.900 -0.020 0.000 1.155 32 Y CA 1.416 59.513 58.100 -0.006 0.000 1.164 32 Y CB -0.419 38.042 38.460 0.001 0.000 0.978 32 Y HN -0.044 nan 8.280 nan 0.000 0.513 33 L N -0.260 120.950 121.223 -0.023 0.000 2.017 33 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 33 L C 2.473 179.240 176.870 -0.171 0.000 1.073 33 L CA 1.577 56.321 54.840 -0.162 0.000 0.745 33 L CB -0.602 41.420 42.059 -0.062 0.000 0.894 33 L HN 0.275 nan 8.230 nan 0.000 0.432 34 I N 0.026 120.542 120.570 -0.090 0.000 2.335 34 I HA -0.295 3.875 4.170 -0.001 0.000 0.251 34 I C 1.585 177.646 176.117 -0.093 0.000 1.129 34 I CA 1.146 62.402 61.300 -0.073 0.000 1.402 34 I CB -0.341 37.637 38.000 -0.036 0.000 1.069 34 I HN 0.266 nan 8.210 nan 0.000 0.424 35 D N 0.517 120.845 120.400 -0.120 0.000 2.363 35 D HA -0.026 4.614 4.640 -0.001 0.000 0.220 35 D C 0.650 176.835 176.300 -0.192 0.000 0.994 35 D CA 0.755 54.677 54.000 -0.129 0.000 0.890 35 D CB -0.170 40.571 40.800 -0.098 0.000 0.906 35 D HN 0.355 nan 8.370 nan 0.000 0.530 36 N N -0.486 118.051 118.700 -0.271 0.000 2.610 36 N HA 0.233 4.972 4.740 -0.001 0.000 0.307 36 N C 0.534 175.931 175.510 -0.188 0.000 1.813 36 N CA 0.088 52.969 53.050 -0.281 0.000 0.901 36 N CB 1.739 39.911 38.487 -0.525 0.000 1.354 36 N HN 0.076 nan 8.380 nan 0.000 0.491 37 G N 0.516 109.241 108.800 -0.125 0.000 2.175 37 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.244 37 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.244 37 G C 0.296 175.154 174.900 -0.070 0.000 0.982 37 G CA 0.047 45.100 45.100 -0.078 0.000 0.641 37 G HN 0.313 nan 8.290 nan 0.000 0.527 38 T N 1.623 116.119 114.554 -0.096 0.000 2.834 38 T HA 0.437 4.787 4.350 -0.001 0.000 0.298 38 T C 1.638 176.310 174.700 -0.047 0.000 0.966 38 T CA 1.031 63.082 62.100 -0.081 0.000 1.141 38 T CB 1.164 69.966 68.868 -0.110 0.000 0.905 38 T HN 0.733 nan 8.240 nan 0.000 0.535 39 T N -0.308 114.234 114.554 -0.020 0.000 3.010 39 T HA 0.616 4.966 4.350 -0.001 0.000 0.257 39 T C 0.393 175.109 174.700 0.027 0.000 1.020 39 T CA -0.058 62.048 62.100 0.010 0.000 0.938 39 T CB 0.432 69.324 68.868 0.041 0.000 1.049 39 T HN 0.702 nan 8.240 nan 0.000 0.522 40 A N 0.643 123.460 122.820 -0.006 0.000 2.612 40 A HA 0.750 5.070 4.320 -0.001 0.000 0.293 40 A C -1.730 175.800 177.584 -0.089 0.000 1.075 40 A CA -0.980 51.047 52.037 -0.016 0.000 0.680 40 A CB 1.090 20.112 19.000 0.036 0.000 1.279 40 A HN 0.371 nan 8.150 nan 0.000 0.411 41 I N 1.317 121.831 120.570 -0.093 0.000 2.436 41 I HA 0.402 4.571 4.170 -0.001 0.000 0.289 41 I C -0.798 175.236 176.117 -0.140 0.000 1.010 41 I CA -0.976 60.262 61.300 -0.103 0.000 1.098 41 I CB 1.988 39.956 38.000 -0.054 0.000 1.266 41 I HN 0.322 nan 8.210 nan 0.000 0.434 42 V N 7.356 127.174 119.914 -0.159 0.000 2.364 42 V HA 0.282 4.402 4.120 -0.001 0.000 0.272 42 V C 0.089 176.140 176.094 -0.072 0.000 1.036 42 V CA -0.526 61.672 62.300 -0.170 0.000 0.880 42 V CB 1.558 33.252 31.823 -0.216 0.000 0.991 42 V HN 0.389 nan 8.190 nan 0.000 0.460 43 V N 3.769 123.661 119.914 -0.038 0.000 2.435 43 V HA 0.719 4.839 4.120 -0.001 0.000 0.290 43 V C 1.049 177.242 176.094 0.165 0.000 1.030 43 V CA 0.208 62.553 62.300 0.076 0.000 0.881 43 V CB 0.967 32.886 31.823 0.160 0.000 0.983 43 V HN 1.137 nan 8.190 nan 0.000 0.445 44 G N 3.397 112.304 108.800 0.177 0.000 2.246 44 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.273 44 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.273 44 G C 0.483 175.488 174.900 0.175 0.000 1.055 44 G CA 0.153 45.386 45.100 0.221 0.000 0.851 44 G HN 1.336 nan 8.290 nan 0.000 0.500 45 G N -1.251 107.613 108.800 0.107 0.000 2.508 45 G HA2 0.534 4.494 3.960 -0.001 0.000 0.278 45 G HA3 0.534 4.494 3.960 -0.001 0.000 0.278 45 G C 1.264 176.244 174.900 0.133 0.000 1.389 45 G CA 0.831 45.996 45.100 0.109 0.000 1.050 45 G HN 0.551 nan 8.290 nan 0.000 0.522 46 T N 0.022 114.684 114.554 0.180 0.000 2.699 46 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 46 T C 2.464 177.223 174.700 0.099 0.000 1.036 46 T CA 2.107 64.299 62.100 0.154 0.000 1.147 46 T CB -0.499 68.500 68.868 0.219 0.000 0.862 46 T HN 0.422 nan 8.240 nan 0.000 0.446 47 T N 0.955 115.562 114.554 0.088 0.000 2.995 47 T HA 0.076 4.426 4.350 -0.001 0.000 0.269 47 T C 2.031 176.734 174.700 0.005 0.000 1.091 47 T CA 0.989 63.116 62.100 0.045 0.000 1.128 47 T CB -0.417 68.488 68.868 0.062 0.000 0.891 47 T HN 0.541 nan 8.240 nan 0.000 0.492 48 G N 0.652 109.469 108.800 0.029 0.000 3.026 48 G HA2 0.141 4.100 3.960 -0.001 0.000 0.208 48 G HA3 0.141 4.100 3.960 -0.001 0.000 0.208 48 G C 0.131 175.048 174.900 0.029 0.000 1.169 48 G CA -0.250 44.851 45.100 0.002 0.000 0.788 48 G HN 0.561 nan 8.290 nan 0.000 0.533 49 E N -0.184 120.048 120.200 0.054 0.000 2.389 49 E HA -0.280 4.069 4.350 -0.001 0.000 0.243 49 E C 1.870 178.528 176.600 0.096 0.000 1.154 49 E CA 0.236 56.688 56.400 0.087 0.000 0.723 49 E CB -1.562 28.237 29.700 0.164 0.000 1.261 49 E HN 0.635 nan 8.360 nan 0.000 0.390 50 S N -1.056 114.699 115.700 0.091 0.000 2.392 50 S HA -0.183 4.287 4.470 -0.001 0.000 0.232 50 S C -0.652 173.987 174.600 0.065 0.000 1.041 50 S CA 1.404 59.664 58.200 0.100 0.000 1.026 50 S CB -0.799 62.482 63.200 0.136 0.000 0.845 50 S HN 0.206 nan 8.310 nan 0.000 0.465 51 P HA -0.022 nan 4.420 nan 0.000 0.218 51 P C 1.484 178.779 177.300 -0.008 0.000 1.148 51 P CA 1.806 64.893 63.100 -0.022 0.000 0.822 51 P CB -0.402 31.248 31.700 -0.083 0.000 0.784 52 T N -5.004 109.555 114.554 0.007 0.000 3.054 52 T HA 0.239 4.588 4.350 -0.001 0.000 0.255 52 T C 0.548 175.241 174.700 -0.012 0.000 1.035 52 T CA -0.161 61.929 62.100 -0.017 0.000 0.941 52 T CB -0.519 68.325 68.868 -0.040 0.000 1.026 52 T HN -0.086 nan 8.240 nan 0.000 0.533 53 L N 3.291 124.533 121.223 0.032 0.000 2.371 53 L HA 0.419 4.759 4.340 -0.001 0.000 0.272 53 L C 1.134 178.007 176.870 0.005 0.000 1.124 53 L CA -0.856 54.000 54.840 0.027 0.000 0.816 53 L CB 0.975 43.063 42.059 0.047 0.000 1.129 53 L HN 0.292 nan 8.230 nan 0.000 0.448 54 T N -1.529 113.019 114.554 -0.010 0.000 2.849 54 T HA 0.045 4.395 4.350 -0.001 0.000 0.284 54 T C 1.199 175.892 174.700 -0.013 0.000 1.004 54 T CA -0.332 61.764 62.100 -0.007 0.000 1.021 54 T CB 1.510 70.372 68.868 -0.010 0.000 1.013 54 T HN 0.572 nan 8.240 nan 0.000 0.527 55 S N 0.716 116.416 115.700 -0.000 0.000 2.374 55 S HA -0.161 4.309 4.470 -0.001 0.000 0.227 55 S C 2.005 176.582 174.600 -0.037 0.000 1.037 55 S CA 1.705 59.901 58.200 -0.005 0.000 1.024 55 S CB -0.600 62.614 63.200 0.022 0.000 0.861 55 S HN 0.856 nan 8.310 nan 0.000 0.456 56 E N 1.000 121.189 120.200 -0.019 0.000 2.112 56 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 56 E C 1.791 178.378 176.600 -0.021 0.000 0.979 56 E CA 0.786 57.177 56.400 -0.016 0.000 0.814 56 E CB -0.707 28.996 29.700 0.004 0.000 0.762 56 E HN 0.641 nan 8.360 nan 0.000 0.460 57 E N 1.564 121.753 120.200 -0.018 0.000 2.058 57 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 57 E C 2.110 178.643 176.600 -0.112 0.000 0.997 57 E CA 1.375 57.769 56.400 -0.009 0.000 0.801 57 E CB -0.079 29.622 29.700 0.002 0.000 0.746 57 E HN 0.234 nan 8.360 nan 0.000 0.450 58 K N 0.403 120.673 120.400 -0.218 0.000 2.009 58 K HA -0.170 4.150 4.320 -0.001 0.000 0.210 58 K C 2.220 178.243 176.600 -0.962 0.000 1.049 58 K CA 1.507 57.451 56.287 -0.572 0.000 0.929 58 K CB -0.279 31.939 32.500 -0.470 0.000 0.714 58 K HN -0.024 nan 8.250 nan 0.000 0.440 59 V N 1.335 120.948 119.914 -0.503 0.000 2.287 59 V HA -0.290 3.830 4.120 -0.001 0.000 0.248 59 V C 2.354 178.404 176.094 -0.074 0.000 1.053 59 V CA 2.148 64.303 62.300 -0.241 0.000 1.027 59 V CB -0.776 31.024 31.823 -0.037 0.000 0.646 59 V HN 0.419 nan 8.190 nan 0.000 0.447 60 A N -0.466 122.347 122.820 -0.012 0.000 1.972 60 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 60 A C 2.150 179.893 177.584 0.265 0.000 1.169 60 A CA 2.041 54.151 52.037 0.122 0.000 0.635 60 A CB -0.515 18.588 19.000 0.172 0.000 0.810 60 A HN 0.473 nan 8.150 nan 0.000 0.446 61 L N -1.430 119.883 121.223 0.151 0.000 2.056 61 L HA -0.091 4.248 4.340 -0.001 0.000 0.207 61 L C 2.275 179.322 176.870 0.295 0.000 1.078 61 L CA 1.780 56.741 54.840 0.201 0.000 0.749 61 L CB -0.744 41.322 42.059 0.010 0.000 0.901 61 L HN 0.445 nan 8.230 nan 0.000 0.433 62 Y N 0.101 120.489 120.300 0.147 0.000 2.128 62 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 62 Y C 2.916 178.885 175.900 0.114 0.000 1.154 62 Y CA 1.529 59.693 58.100 0.106 0.000 1.149 62 Y CB -1.170 37.336 38.460 0.077 0.000 0.976 62 Y HN 0.250 nan 8.280 nan 0.000 0.505 63 R N -0.618 120.054 120.500 0.286 0.000 2.073 63 R HA -0.228 4.112 4.340 -0.001 0.000 0.234 63 R C 2.211 178.621 176.300 0.183 0.000 1.134 63 R CA 1.965 58.178 56.100 0.187 0.000 0.952 63 R CB -0.534 29.846 30.300 0.134 0.000 0.850 63 R HN 0.443 nan 8.270 nan 0.000 0.433 64 H N -0.255 118.910 119.070 0.158 0.000 2.357 64 H HA -0.042 4.514 4.556 -0.001 0.000 0.301 64 H C 1.876 177.290 175.328 0.144 0.000 1.082 64 H CA 1.957 58.098 56.048 0.156 0.000 1.342 64 H CB -0.046 29.903 29.762 0.312 0.000 1.389 64 H HN 0.021 nan 8.280 nan 0.000 0.511 65 V N -0.373 119.662 119.914 0.203 0.000 2.343 65 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 65 V C 2.571 178.678 176.094 0.020 0.000 1.051 65 V CA 1.476 63.833 62.300 0.095 0.000 1.036 65 V CB -0.626 31.283 31.823 0.143 0.000 0.654 65 V HN 0.325 nan 8.190 nan 0.000 0.451 66 V N 0.162 120.106 119.914 0.049 0.000 2.282 66 V HA -0.303 3.817 4.120 -0.001 0.000 0.249 66 V C 2.770 178.853 176.094 -0.018 0.000 1.057 66 V CA 2.606 64.919 62.300 0.022 0.000 1.032 66 V CB -0.720 31.129 31.823 0.043 0.000 0.645 66 V HN 0.705 nan 8.190 nan 0.000 0.447 67 S N -0.538 115.135 115.700 -0.045 0.000 2.356 67 S HA -0.173 4.297 4.470 -0.001 0.000 0.223 67 S C 1.973 176.506 174.600 -0.111 0.000 1.032 67 S CA 2.100 60.254 58.200 -0.077 0.000 1.005 67 S CB -0.299 62.850 63.200 -0.085 0.000 0.867 67 S HN 0.312 nan 8.310 nan 0.000 0.449 68 V N 1.536 121.337 119.914 -0.189 0.000 2.343 68 V HA -0.095 4.025 4.120 -0.001 0.000 0.247 68 V C 2.615 178.672 176.094 -0.062 0.000 1.051 68 V CA 1.702 63.916 62.300 -0.143 0.000 1.036 68 V CB -0.706 31.013 31.823 -0.173 0.000 0.654 68 V HN 0.469 nan 8.190 nan 0.000 0.451 69 V N -0.322 119.566 119.914 -0.044 0.000 2.407 69 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 69 V C 1.425 177.508 176.094 -0.018 0.000 1.055 69 V CA 1.651 63.939 62.300 -0.020 0.000 1.049 69 V CB -0.780 31.038 31.823 -0.009 0.000 0.662 69 V HN 0.824 nan 8.190 nan 0.000 0.455 70 D N 0.129 120.516 120.400 -0.022 0.000 2.689 70 D HA -0.238 4.401 4.640 -0.001 0.000 0.237 70 D C 0.746 177.040 176.300 -0.010 0.000 1.148 70 D CA 0.786 54.776 54.000 -0.017 0.000 0.656 70 D CB -0.868 39.921 40.800 -0.018 0.000 1.050 70 D HN 0.470 nan 8.370 nan 0.000 0.426 71 K N -1.733 118.663 120.400 -0.007 0.000 3.349 71 K HA -0.280 4.040 4.320 -0.001 0.000 0.310 71 K C 1.483 178.080 176.600 -0.004 0.000 1.267 71 K CA 1.427 57.711 56.287 -0.004 0.000 0.920 71 K CB -1.493 31.004 32.500 -0.005 0.000 1.240 71 K HN 0.580 nan 8.250 nan 0.000 0.453 72 R N 0.448 120.944 120.500 -0.005 0.000 2.092 72 R HA -0.050 4.290 4.340 -0.001 0.000 0.231 72 R C 1.318 177.616 176.300 -0.003 0.000 1.119 72 R CA 1.584 57.680 56.100 -0.006 0.000 0.970 72 R CB 0.122 30.417 30.300 -0.009 0.000 0.864 72 R HN 0.265 nan 8.270 nan 0.000 0.440 73 V N -3.199 116.716 119.914 0.002 0.000 3.114 73 V HA 0.524 4.644 4.120 -0.001 0.000 0.308 73 V C -2.888 173.223 176.094 0.028 0.000 1.168 73 V CA -3.259 59.050 62.300 0.014 0.000 1.015 73 V CB 2.269 34.096 31.823 0.007 0.000 1.050 73 V HN -0.179 nan 8.190 nan 0.000 0.433 74 P HA 0.306 nan 4.420 nan 0.000 0.268 74 P C -0.811 176.520 177.300 0.052 0.000 1.205 74 P CA 0.041 63.202 63.100 0.103 0.000 0.771 74 P CB 0.772 32.637 31.700 0.275 0.000 0.858 75 V N 5.225 125.153 119.914 0.024 0.000 2.357 75 V HA 0.346 4.465 4.120 -0.001 0.000 0.284 75 V C 0.230 176.279 176.094 -0.075 0.000 1.018 75 V CA -0.330 61.952 62.300 -0.030 0.000 0.841 75 V CB 0.922 32.735 31.823 -0.016 0.000 0.991 75 V HN 0.376 nan 8.190 nan 0.000 0.437 76 I N 4.365 124.842 120.570 -0.155 0.000 2.362 76 I HA 0.662 4.832 4.170 -0.001 0.000 0.289 76 I C 0.462 176.428 176.117 -0.251 0.000 0.994 76 I CA -0.486 60.677 61.300 -0.229 0.000 1.158 76 I CB 1.734 39.496 38.000 -0.397 0.000 1.315 76 I HN 0.630 nan 8.210 nan 0.000 0.451 77 A N 4.433 127.054 122.820 -0.332 0.000 2.274 77 A HA 0.606 4.926 4.320 -0.001 0.000 0.309 77 A C 0.685 178.072 177.584 -0.329 0.000 1.226 77 A CA -0.490 51.198 52.037 -0.582 0.000 0.853 77 A CB 0.584 18.894 19.000 -1.150 0.000 1.146 77 A HN 0.906 nan 8.150 nan 0.000 0.518 78 G N 1.909 110.633 108.800 -0.126 0.000 3.008 78 G HA2 0.322 4.281 3.960 -0.001 0.000 0.272 78 G HA3 0.322 4.281 3.960 -0.001 0.000 0.272 78 G C 0.859 175.850 174.900 0.150 0.000 0.764 78 G CA 0.560 45.691 45.100 0.051 0.000 2.029 78 G HN 0.981 nan 8.290 nan 0.000 0.587 79 T N -0.799 113.813 114.554 0.096 0.000 3.081 79 T HA 0.208 4.558 4.350 -0.001 0.000 0.255 79 T C 1.337 176.140 174.700 0.171 0.000 1.113 79 T CA 0.257 62.454 62.100 0.162 0.000 1.082 79 T CB 0.550 69.473 68.868 0.091 0.000 0.939 79 T HN 0.354 nan 8.240 nan 0.000 0.506 80 G N 1.309 110.223 108.800 0.189 0.000 2.467 80 G HA2 0.497 4.457 3.960 -0.001 0.000 0.257 80 G HA3 0.497 4.457 3.960 -0.001 0.000 0.257 80 G C -0.088 174.951 174.900 0.232 0.000 1.227 80 G CA -0.060 45.166 45.100 0.210 0.000 0.835 80 G HN 0.601 nan 8.290 nan 0.000 0.556 81 S N -0.592 115.220 115.700 0.187 0.000 2.998 81 S HA 0.301 4.770 4.470 -0.001 0.000 0.307 81 S C 0.885 175.392 174.600 -0.155 0.000 1.063 81 S CA -0.267 58.011 58.200 0.130 0.000 0.895 81 S CB 0.982 64.288 63.200 0.176 0.000 1.362 81 S HN 0.751 nan 8.310 nan 0.000 0.657 82 N N -0.020 118.405 118.700 -0.459 0.000 2.322 82 N HA 0.064 4.804 4.740 -0.001 0.000 0.194 82 N C -0.181 175.195 175.510 -0.224 0.000 1.126 82 N CA -0.273 52.450 53.050 -0.544 0.000 0.845 82 N CB -0.126 37.864 38.487 -0.827 0.000 0.976 82 N HN 0.414 nan 8.380 nan 0.000 0.475 83 N N 0.773 119.444 118.700 -0.047 0.000 2.518 83 N HA 0.139 4.879 4.740 -0.001 0.000 0.254 83 N C 0.296 175.877 175.510 0.118 0.000 0.979 83 N CA -0.291 52.784 53.050 0.041 0.000 0.930 83 N CB 1.550 40.075 38.487 0.064 0.000 1.152 83 N HN -0.051 nan 8.380 nan 0.000 0.505 84 T N 1.669 116.317 114.554 0.156 0.000 2.665 84 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 84 T C 1.367 176.098 174.700 0.051 0.000 1.035 84 T CA 1.803 63.974 62.100 0.119 0.000 1.151 84 T CB -0.457 68.485 68.868 0.123 0.000 0.862 84 T HN 0.741 nan 8.240 nan 0.000 0.438 85 H N 1.181 120.257 119.070 0.011 0.000 2.357 85 H HA 0.148 4.704 4.556 -0.001 0.000 0.301 85 H C 2.249 177.586 175.328 0.016 0.000 1.082 85 H CA 1.476 57.528 56.048 0.006 0.000 1.342 85 H CB -0.399 29.368 29.762 0.010 0.000 1.389 85 H HN 0.315 nan 8.280 nan 0.000 0.511 86 A N -0.490 122.413 122.820 0.138 0.000 1.969 86 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 86 A C 2.510 180.115 177.584 0.035 0.000 1.169 86 A CA 1.524 53.616 52.037 0.092 0.000 0.635 86 A CB -0.626 18.447 19.000 0.123 0.000 0.810 86 A HN 0.491 nan 8.150 nan 0.000 0.445 87 S N -0.188 115.532 115.700 0.033 0.000 2.368 87 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 87 S C 1.805 176.387 174.600 -0.031 0.000 1.029 87 S CA 1.276 59.489 58.200 0.022 0.000 0.988 87 S CB -0.432 62.773 63.200 0.009 0.000 0.838 87 S HN 0.559 nan 8.310 nan 0.000 0.462 88 I N 1.491 122.006 120.570 -0.092 0.000 2.127 88 I HA -0.261 3.909 4.170 -0.001 0.000 0.241 88 I C 2.398 178.453 176.117 -0.104 0.000 1.075 88 I CA 1.767 62.998 61.300 -0.115 0.000 1.334 88 I CB -0.479 37.419 38.000 -0.169 0.000 1.040 88 I HN 0.304 nan 8.210 nan 0.000 0.405 89 D N 0.866 121.176 120.400 -0.150 0.000 2.092 89 D HA -0.252 4.387 4.640 -0.001 0.000 0.193 89 D C 2.044 178.340 176.300 -0.006 0.000 0.994 89 D CA 1.336 55.280 54.000 -0.094 0.000 0.828 89 D CB -0.006 40.737 40.800 -0.095 0.000 0.963 89 D HN 0.158 nan 8.370 nan 0.000 0.450 90 L N -0.032 121.209 121.223 0.030 0.000 2.156 90 L HA -0.009 4.331 4.340 -0.001 0.000 0.208 90 L C 2.145 179.082 176.870 0.113 0.000 1.095 90 L CA 1.584 56.483 54.840 0.099 0.000 0.770 90 L CB -0.777 41.364 42.059 0.138 0.000 0.914 90 L HN 0.037 nan 8.230 nan 0.000 0.439 91 T N -0.155 114.433 114.554 0.057 0.000 2.746 91 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 91 T C 1.831 176.546 174.700 0.026 0.000 1.039 91 T CA 1.417 63.536 62.100 0.031 0.000 1.142 91 T CB -0.121 68.749 68.868 0.003 0.000 0.866 91 T HN 0.305 nan 8.240 nan 0.000 0.444 92 K N 1.596 122.004 120.400 0.014 0.000 2.057 92 K HA -0.056 4.263 4.320 -0.001 0.000 0.207 92 K C 2.172 178.796 176.600 0.040 0.000 1.049 92 K CA 1.192 57.487 56.287 0.015 0.000 0.931 92 K CB -0.261 32.238 32.500 -0.002 0.000 0.714 92 K HN 0.372 nan 8.250 nan 0.000 0.440 93 K N 0.615 121.053 120.400 0.064 0.000 2.155 93 K HA 0.000 4.320 4.320 -0.001 0.000 0.203 93 K C 2.243 178.925 176.600 0.136 0.000 1.052 93 K CA 0.945 57.287 56.287 0.092 0.000 0.948 93 K CB -0.080 32.480 32.500 0.100 0.000 0.728 93 K HN 0.121 nan 8.250 nan 0.000 0.448 94 A N 0.950 123.862 122.820 0.154 0.000 1.872 94 A HA -0.115 4.204 4.320 -0.001 0.000 0.214 94 A C 2.193 179.811 177.584 0.056 0.000 1.187 94 A CA 1.755 53.877 52.037 0.141 0.000 0.614 94 A CB -0.892 18.087 19.000 -0.036 0.000 0.826 94 A HN 0.188 nan 8.150 nan 0.000 0.442 95 T N 0.051 114.624 114.554 0.031 0.000 2.720 95 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 95 T C 1.729 176.448 174.700 0.031 0.000 1.037 95 T CA 1.747 63.858 62.100 0.019 0.000 1.144 95 T CB -0.295 68.581 68.868 0.013 0.000 0.864 95 T HN 0.633 nan 8.240 nan 0.000 0.444 96 E N 0.504 120.729 120.200 0.042 0.000 2.204 96 E HA -0.090 4.260 4.350 -0.001 0.000 0.195 96 E C 1.972 178.601 176.600 0.048 0.000 0.990 96 E CA 1.046 57.471 56.400 0.041 0.000 0.821 96 E CB -0.048 29.677 29.700 0.042 0.000 0.750 96 E HN 0.503 nan 8.360 nan 0.000 0.477 97 V N -3.509 116.447 119.914 0.070 0.000 3.514 97 V HA 0.422 4.541 4.120 -0.001 0.000 0.301 97 V C 0.994 177.125 176.094 0.061 0.000 1.346 97 V CA 0.369 62.715 62.300 0.077 0.000 1.156 97 V CB -0.068 31.828 31.823 0.121 0.000 1.029 97 V HN 0.223 nan 8.190 nan 0.000 0.428 98 G N 0.646 109.471 108.800 0.041 0.000 2.132 98 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.228 98 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.228 98 G C 0.139 175.049 174.900 0.017 0.000 1.000 98 G CA 0.322 45.437 45.100 0.026 0.000 0.693 98 G HN 1.735 nan 8.290 nan 0.000 0.515 99 V N -2.606 117.311 119.914 0.005 0.000 3.185 99 V HA 0.525 4.645 4.120 -0.001 0.000 0.305 99 V C 1.140 177.226 176.094 -0.012 0.000 1.090 99 V CA 0.633 62.918 62.300 -0.025 0.000 1.107 99 V CB 1.110 32.869 31.823 -0.106 0.000 1.061 99 V HN 0.124 nan 8.190 nan 0.000 0.480 100 D N 1.631 122.030 120.400 -0.000 0.000 2.346 100 D HA 0.415 5.054 4.640 -0.001 0.000 0.206 100 D C 0.607 176.940 176.300 0.056 0.000 1.001 100 D CA 1.451 55.470 54.000 0.033 0.000 0.871 100 D CB 1.046 41.882 40.800 0.061 0.000 0.943 100 D HN 0.978 nan 8.370 nan 0.000 0.518 101 A N 0.325 123.161 122.820 0.027 0.000 2.586 101 A HA 0.510 4.830 4.320 -0.001 0.000 0.291 101 A C -1.231 176.318 177.584 -0.058 0.000 1.062 101 A CA -0.740 51.322 52.037 0.042 0.000 0.666 101 A CB 1.321 20.430 19.000 0.182 0.000 1.281 101 A HN -0.019 nan 8.150 nan 0.000 0.421 102 V N -1.409 118.476 119.914 -0.049 0.000 2.769 102 V HA 0.883 5.003 4.120 -0.001 0.000 0.312 102 V C -0.218 175.835 176.094 -0.067 0.000 1.061 102 V CA -0.764 61.487 62.300 -0.082 0.000 0.931 102 V CB 1.748 33.544 31.823 -0.044 0.000 1.010 102 V HN 1.160 nan 8.190 nan 0.000 0.433 103 M N 4.447 124.006 119.600 -0.068 0.000 2.294 103 M HA 0.644 5.124 4.480 -0.001 0.000 0.335 103 M C -1.841 174.527 176.300 0.114 0.000 1.079 103 M CA -0.672 54.615 55.300 -0.022 0.000 0.982 103 M CB 1.524 34.070 32.600 -0.089 0.000 1.651 103 M HN 0.760 nan 8.290 nan 0.000 0.437 104 L N 5.810 127.152 121.223 0.198 0.000 2.342 104 L HA 0.474 4.814 4.340 -0.001 0.000 0.276 104 L C -0.468 176.696 176.870 0.490 0.000 0.997 104 L CA -0.858 54.191 54.840 0.348 0.000 0.838 104 L CB 1.687 43.996 42.059 0.417 0.000 1.224 104 L HN 0.492 nan 8.230 nan 0.000 0.416 105 V N 3.461 123.638 119.914 0.438 0.000 2.811 105 V HA 0.437 4.556 4.120 -0.001 0.000 0.302 105 V C 0.838 177.144 176.094 0.353 0.000 1.063 105 V CA -0.352 62.124 62.300 0.294 0.000 1.088 105 V CB 1.656 33.574 31.823 0.158 0.000 0.982 105 V HN 0.865 nan 8.190 nan 0.000 0.485 106 A N 8.003 130.984 122.820 0.268 0.000 2.548 106 A HA 0.363 4.682 4.320 -0.001 0.000 0.247 106 A C -2.288 175.258 177.584 -0.063 0.000 1.067 106 A CA -0.819 51.341 52.037 0.204 0.000 0.757 106 A CB -0.549 18.537 19.000 0.143 0.000 0.996 106 A HN 0.790 nan 8.150 nan 0.000 0.504 107 P HA 0.119 nan 4.420 nan 0.000 0.260 107 P C -0.734 176.370 177.300 -0.327 0.000 1.185 107 P CA 0.751 63.543 63.100 -0.514 0.000 0.763 107 P CB -0.086 31.239 31.700 -0.624 0.000 0.776 108 Y N 2.426 122.708 120.300 -0.029 0.000 2.316 108 Y HA 0.332 4.881 4.550 -0.001 0.000 0.324 108 Y C 1.533 177.504 175.900 0.118 0.000 1.267 108 Y CA -1.006 57.110 58.100 0.027 0.000 1.311 108 Y CB 0.049 38.532 38.460 0.037 0.000 1.267 108 Y HN 0.492 nan 8.280 nan 0.000 0.516 109 Y N 1.072 121.464 120.300 0.155 0.000 2.802 109 Y HA -0.454 4.095 4.550 -0.001 0.000 0.485 109 Y C 1.227 177.136 175.900 0.015 0.000 1.190 109 Y CA 2.340 60.502 58.100 0.104 0.000 2.757 109 Y CB -1.662 36.909 38.460 0.185 0.000 0.919 109 Y HN 0.829 nan 8.280 nan 0.000 0.540 110 N N 1.413 120.057 118.700 -0.093 0.000 2.398 110 N HA 0.054 4.794 4.740 -0.001 0.000 0.188 110 N C -0.180 175.227 175.510 -0.171 0.000 1.122 110 N CA 0.970 53.896 53.050 -0.206 0.000 0.866 110 N CB -0.252 38.161 38.487 -0.124 0.000 0.970 110 N HN 0.562 nan 8.380 nan 0.000 0.462 111 K N 0.616 120.937 120.400 -0.131 0.000 3.689 111 K HA -0.117 4.202 4.320 -0.001 0.000 0.276 111 K C -2.124 174.418 176.600 -0.097 0.000 0.932 111 K CA 0.362 56.589 56.287 -0.100 0.000 0.758 111 K CB -1.420 31.025 32.500 -0.093 0.000 1.500 111 K HN 0.469 nan 8.250 nan 0.000 0.448 112 P HA 0.014 nan 4.420 nan 0.000 0.272 112 P C 0.290 177.556 177.300 -0.056 0.000 1.240 112 P CA -0.256 62.783 63.100 -0.102 0.000 0.791 112 P CB 0.833 32.437 31.700 -0.160 0.000 0.978 113 S N 0.783 116.463 115.700 -0.033 0.000 2.641 113 S HA 0.067 4.536 4.470 -0.001 0.000 0.261 113 S C 1.383 175.996 174.600 0.021 0.000 1.257 113 S CA -0.505 57.691 58.200 -0.006 0.000 0.983 113 S CB 0.243 63.443 63.200 0.000 0.000 0.990 113 S HN 0.403 nan 8.310 nan 0.000 0.572 114 Q N 0.369 120.192 119.800 0.039 0.000 2.084 114 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 114 Q C 2.081 178.151 176.000 0.116 0.000 0.978 114 Q CA 1.885 57.735 55.803 0.077 0.000 0.844 114 Q CB -0.754 28.019 28.738 0.057 0.000 0.898 114 Q HN 0.913 nan 8.270 nan 0.000 0.426 115 E N 0.287 120.537 120.200 0.084 0.000 2.110 115 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 115 E C 1.930 178.615 176.600 0.142 0.000 0.988 115 E CA 1.447 57.918 56.400 0.119 0.000 0.804 115 E CB -0.637 29.101 29.700 0.063 0.000 0.745 115 E HN 0.378 nan 8.360 nan 0.000 0.458 116 G N 0.268 109.110 108.800 0.071 0.000 2.421 116 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 116 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 116 G C 1.644 176.556 174.900 0.019 0.000 1.171 116 G CA 1.029 46.147 45.100 0.029 0.000 0.775 116 G HN 0.255 nan 8.290 nan 0.000 0.543 117 M N -0.914 118.698 119.600 0.020 0.000 2.159 117 M HA -0.014 4.466 4.480 -0.001 0.000 0.263 117 M C 2.363 178.764 176.300 0.169 0.000 1.063 117 M CA 1.203 56.495 55.300 -0.013 0.000 1.110 117 M CB -0.351 32.308 32.600 0.097 0.000 1.374 117 M HN 0.350 nan 8.290 nan 0.000 0.411 118 Y N 1.505 121.894 120.300 0.148 0.000 2.128 118 Y HA -0.314 4.235 4.550 -0.000 0.000 0.284 118 Y C 2.511 178.493 175.900 0.137 0.000 1.154 118 Y CA 1.818 60.022 58.100 0.174 0.000 1.149 118 Y CB -0.253 38.269 38.460 0.104 0.000 0.976 118 Y HN 0.209 nan 8.280 nan 0.000 0.505 119 Q N -0.970 118.861 119.800 0.052 0.000 2.119 119 Q HA -0.211 4.129 4.340 -0.001 0.000 0.201 119 Q C 2.207 178.160 176.000 -0.079 0.000 0.972 119 Q CA 1.918 57.693 55.803 -0.046 0.000 0.847 119 Q CB -0.817 27.956 28.738 0.060 0.000 0.903 119 Q HN 0.752 nan 8.270 nan 0.000 0.433 120 H N 0.077 119.043 119.070 -0.174 0.000 2.267 120 H HA -0.141 4.415 4.556 -0.001 0.000 0.297 120 H C 1.627 176.816 175.328 -0.232 0.000 1.080 120 H CA 1.963 57.859 56.048 -0.253 0.000 1.278 120 H CB -0.260 29.250 29.762 -0.419 0.000 1.365 120 H HN 0.090 nan 8.280 nan 0.000 0.489 121 F N 1.035 120.933 119.950 -0.087 0.000 2.146 121 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 121 F C 2.705 178.375 175.800 -0.217 0.000 1.096 121 F CA 1.524 59.432 58.000 -0.154 0.000 1.275 121 F CB -0.631 38.362 39.000 -0.012 0.000 1.008 121 F HN 0.202 nan 8.300 nan 0.000 0.480 122 K N 0.521 120.831 120.400 -0.150 0.000 2.044 122 K HA -0.214 4.106 4.320 -0.001 0.000 0.210 122 K C 2.224 178.739 176.600 -0.141 0.000 1.049 122 K CA 1.559 57.703 56.287 -0.239 0.000 0.927 122 K CB -0.355 31.851 32.500 -0.489 0.000 0.713 122 K HN 0.202 nan 8.250 nan 0.000 0.443 123 A N 0.733 123.465 122.820 -0.147 0.000 1.969 123 A HA -0.061 4.259 4.320 -0.001 0.000 0.218 123 A C 2.030 179.545 177.584 -0.114 0.000 1.169 123 A CA 1.254 53.224 52.037 -0.111 0.000 0.635 123 A CB -0.408 18.532 19.000 -0.099 0.000 0.810 123 A HN 0.352 nan 8.150 nan 0.000 0.445 124 I N -0.253 120.222 120.570 -0.159 0.000 2.286 124 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 124 I C 2.919 179.005 176.117 -0.051 0.000 1.104 124 I CA 0.939 62.164 61.300 -0.124 0.000 1.397 124 I CB -0.337 37.564 38.000 -0.166 0.000 1.072 124 I HN 0.295 nan 8.210 nan 0.000 0.417 125 A N 0.416 123.221 122.820 -0.025 0.000 1.908 125 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 125 A C 2.233 179.811 177.584 -0.011 0.000 1.181 125 A CA 1.881 53.918 52.037 -0.000 0.000 0.627 125 A CB -0.641 18.365 19.000 0.011 0.000 0.818 125 A HN 0.460 nan 8.150 nan 0.000 0.445 126 E N -0.077 120.107 120.200 -0.027 0.000 2.347 126 E HA -0.096 4.253 4.350 -0.001 0.000 0.196 126 E C 1.973 178.562 176.600 -0.019 0.000 1.008 126 E CA 0.928 57.316 56.400 -0.020 0.000 0.852 126 E CB -0.070 29.614 29.700 -0.026 0.000 0.783 126 E HN 0.793 nan 8.360 nan 0.000 0.505 127 S N -0.637 115.047 115.700 -0.027 0.000 2.603 127 S HA 0.006 4.475 4.470 -0.001 0.000 0.220 127 S C 0.696 175.286 174.600 -0.016 0.000 0.967 127 S CA -0.016 58.168 58.200 -0.027 0.000 0.920 127 S CB 0.556 63.729 63.200 -0.045 0.000 0.773 127 S HN 0.005 nan 8.310 nan 0.000 0.529 128 T N 1.663 116.212 114.554 -0.009 0.000 2.909 128 T HA 0.534 4.883 4.350 -0.001 0.000 0.299 128 T C -2.505 172.197 174.700 0.004 0.000 1.073 128 T CA -1.673 60.426 62.100 -0.002 0.000 0.999 128 T CB 2.039 70.907 68.868 -0.001 0.000 1.098 128 T HN -0.095 nan 8.240 nan 0.000 0.477 129 P HA 0.156 nan 4.420 nan 0.000 0.231 129 P C 0.555 177.862 177.300 0.012 0.000 1.168 129 P CA 0.123 63.228 63.100 0.009 0.000 0.779 129 P CB 0.174 31.878 31.700 0.007 0.000 0.844 130 L N 1.575 122.805 121.223 0.013 0.000 2.483 130 L HA 0.152 4.491 4.340 -0.001 0.000 0.275 130 L C -1.894 174.995 176.870 0.032 0.000 1.220 130 L CA -1.916 52.936 54.840 0.019 0.000 0.833 130 L CB -0.679 41.388 42.059 0.014 0.000 1.102 130 L HN -0.140 nan 8.230 nan 0.000 0.490 131 P HA 0.067 nan 4.420 nan 0.000 0.269 131 P C -0.856 176.497 177.300 0.088 0.000 1.209 131 P CA -0.058 63.085 63.100 0.071 0.000 0.776 131 P CB 0.741 32.489 31.700 0.081 0.000 0.876 132 V N 4.296 124.263 119.914 0.089 0.000 2.540 132 V HA 0.438 4.558 4.120 -0.001 0.000 0.302 132 V C 0.058 176.192 176.094 0.067 0.000 1.035 132 V CA -0.564 61.776 62.300 0.067 0.000 0.873 132 V CB 1.720 33.579 31.823 0.061 0.000 0.992 132 V HN 0.555 nan 8.190 nan 0.000 0.428 133 M N 5.898 125.506 119.600 0.013 0.000 2.114 133 M HA 0.555 5.035 4.480 -0.001 0.000 0.332 133 M C -1.084 175.202 176.300 -0.024 0.000 1.014 133 M CA -0.495 54.785 55.300 -0.033 0.000 0.956 133 M CB 0.954 33.447 32.600 -0.178 0.000 1.551 133 M HN 0.535 nan 8.290 nan 0.000 0.427 134 L N 4.428 125.632 121.223 -0.033 0.000 2.464 134 L HA 0.231 4.570 4.340 -0.001 0.000 0.264 134 L C -0.930 175.985 176.870 0.075 0.000 1.199 134 L CA -0.363 54.404 54.840 -0.121 0.000 0.818 134 L CB 0.319 42.242 42.059 -0.227 0.000 1.102 134 L HN 0.605 nan 8.230 nan 0.000 0.473 135 Y N 2.389 122.669 120.300 -0.034 0.000 2.317 135 Y HA 0.323 4.873 4.550 -0.001 0.000 0.325 135 Y C -0.809 175.148 175.900 0.095 0.000 1.066 135 Y CA -1.961 56.165 58.100 0.044 0.000 1.203 135 Y CB 1.025 39.524 38.460 0.065 0.000 1.127 135 Y HN 0.572 nan 8.280 nan 0.000 0.451 136 N N 4.267 123.133 118.700 0.276 0.000 2.414 136 N HA 0.469 5.208 4.740 -0.001 0.000 0.256 136 N C -1.618 173.937 175.510 0.076 0.000 1.029 136 N CA -0.071 53.052 53.050 0.121 0.000 0.948 136 N CB 1.332 39.896 38.487 0.127 0.000 1.102 136 N HN 0.432 nan 8.380 nan 0.000 0.496 137 V N 7.121 126.994 119.914 -0.068 0.000 2.666 137 V HA 0.368 4.487 4.120 -0.001 0.000 0.269 137 V C -1.918 174.157 176.094 -0.032 0.000 0.926 137 V CA -1.326 60.925 62.300 -0.080 0.000 1.035 137 V CB 1.269 32.902 31.823 -0.317 0.000 1.099 137 V HN 0.685 nan 8.190 nan 0.000 0.519 138 P HA -0.041 nan 4.420 nan 0.000 0.220 138 P C 1.551 178.861 177.300 0.016 0.000 1.148 138 P CA 1.557 64.667 63.100 0.017 0.000 0.803 138 P CB 0.144 31.857 31.700 0.023 0.000 0.782 139 G N -0.310 108.498 108.800 0.013 0.000 2.559 139 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 139 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 139 G C 1.596 176.506 174.900 0.016 0.000 1.126 139 G CA 0.231 45.338 45.100 0.011 0.000 0.778 139 G HN 0.311 nan 8.290 nan 0.000 0.543 140 R N -0.840 119.669 120.500 0.014 0.000 2.412 140 R HA 0.188 4.528 4.340 -0.001 0.000 0.212 140 R C 1.869 178.203 176.300 0.056 0.000 0.878 140 R CA 0.398 56.510 56.100 0.020 0.000 1.022 140 R CB 0.356 30.655 30.300 -0.002 0.000 1.265 140 R HN 0.161 nan 8.270 nan 0.000 0.620 141 S N 0.510 116.246 115.700 0.059 0.000 2.540 141 S HA 0.240 4.710 4.470 -0.001 0.000 0.218 141 S C 1.155 175.797 174.600 0.070 0.000 0.977 141 S CA 0.030 58.296 58.200 0.109 0.000 0.918 141 S CB 0.193 63.442 63.200 0.082 0.000 0.806 141 S HN 0.272 nan 8.310 nan 0.000 0.496 142 I N -0.334 120.264 120.570 0.046 0.000 4.497 142 I HA -0.325 3.844 4.170 -0.001 0.000 0.059 142 I C 0.915 177.044 176.117 0.021 0.000 0.607 142 I CA 1.311 62.630 61.300 0.031 0.000 0.958 142 I CB -1.856 36.161 38.000 0.028 0.000 0.864 142 I HN 0.338 nan 8.210 nan 0.000 0.166 143 V N 0.724 120.648 119.914 0.017 0.000 3.096 143 V HA 0.277 4.396 4.120 -0.001 0.000 0.306 143 V C 0.340 176.452 176.094 0.030 0.000 1.088 143 V CA -0.047 62.263 62.300 0.016 0.000 1.129 143 V CB 1.182 33.007 31.823 0.003 0.000 1.014 143 V HN 0.360 nan 8.190 nan 0.000 0.486 144 Q N 1.522 121.345 119.800 0.039 0.000 2.306 144 Q HA 0.566 4.905 4.340 -0.001 0.000 0.265 144 Q C -0.821 175.225 176.000 0.078 0.000 1.022 144 Q CA -0.886 54.949 55.803 0.053 0.000 0.853 144 Q CB 2.287 31.052 28.738 0.045 0.000 1.327 144 Q HN 0.830 nan 8.270 nan 0.000 0.449 145 I N 2.368 123.000 120.570 0.103 0.000 2.363 145 I HA 0.051 4.220 4.170 -0.001 0.000 0.292 145 I C 0.883 177.054 176.117 0.090 0.000 1.075 145 I CA -0.190 61.188 61.300 0.130 0.000 1.333 145 I CB 0.465 38.554 38.000 0.147 0.000 1.415 145 I HN 0.499 nan 8.210 nan 0.000 0.502 146 S N 4.877 120.625 115.700 0.079 0.000 2.584 146 S HA 0.123 4.593 4.470 -0.001 0.000 0.270 146 S C 1.311 175.938 174.600 0.044 0.000 1.346 146 S CA -0.867 57.364 58.200 0.052 0.000 1.018 146 S CB 1.545 64.768 63.200 0.038 0.000 0.899 146 S HN 0.408 nan 8.310 nan 0.000 0.542 147 V N 1.534 121.467 119.914 0.031 0.000 2.278 147 V HA -0.237 3.883 4.120 -0.001 0.000 0.251 147 V C 2.532 178.626 176.094 0.000 0.000 1.062 147 V CA 2.651 64.963 62.300 0.020 0.000 1.038 147 V CB -1.323 30.509 31.823 0.015 0.000 0.646 147 V HN 1.091 nan 8.190 nan 0.000 0.447 148 D N -0.530 119.869 120.400 -0.002 0.000 2.144 148 D HA -0.164 4.475 4.640 -0.001 0.000 0.199 148 D C 2.105 178.395 176.300 -0.017 0.000 0.984 148 D CA 1.902 55.889 54.000 -0.020 0.000 0.834 148 D CB -0.123 40.663 40.800 -0.023 0.000 0.955 148 D HN 0.435 nan 8.370 nan 0.000 0.465 149 T N -0.678 113.888 114.554 0.020 0.000 2.737 149 T HA -0.112 4.237 4.350 -0.001 0.000 0.265 149 T C 2.093 176.843 174.700 0.084 0.000 1.038 149 T CA 1.294 63.440 62.100 0.077 0.000 1.144 149 T CB -0.433 68.518 68.868 0.137 0.000 0.866 149 T HN 0.001 nan 8.240 nan 0.000 0.434 150 V N 1.410 121.345 119.914 0.035 0.000 2.332 150 V HA -0.168 3.952 4.120 -0.001 0.000 0.248 150 V C 2.672 178.673 176.094 -0.154 0.000 1.055 150 V CA 1.399 63.682 62.300 -0.029 0.000 1.038 150 V CB -0.807 31.015 31.823 -0.001 0.000 0.651 150 V HN 0.314 nan 8.190 nan 0.000 0.450 151 V N -0.177 119.658 119.914 -0.132 0.000 2.295 151 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 151 V C 2.588 178.606 176.094 -0.126 0.000 1.049 151 V CA 2.170 64.362 62.300 -0.180 0.000 1.024 151 V CB -0.800 30.957 31.823 -0.110 0.000 0.648 151 V HN 0.470 nan 8.190 nan 0.000 0.447 152 R N -0.307 120.164 120.500 -0.050 0.000 2.083 152 R HA -0.143 4.196 4.340 -0.001 0.000 0.237 152 R C 2.293 178.683 176.300 0.149 0.000 1.137 152 R CA 1.578 57.683 56.100 0.008 0.000 0.951 152 R CB -0.503 29.741 30.300 -0.094 0.000 0.851 152 R HN 0.416 nan 8.270 nan 0.000 0.434 153 L N 0.636 121.961 121.223 0.170 0.000 2.093 153 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 153 L C 2.573 179.442 176.870 -0.002 0.000 1.085 153 L CA 1.382 56.307 54.840 0.142 0.000 0.755 153 L CB -0.513 41.604 42.059 0.096 0.000 0.904 153 L HN 0.305 nan 8.230 nan 0.000 0.435 154 S N -0.775 114.799 115.700 -0.209 0.000 2.469 154 S HA -0.180 4.290 4.470 -0.001 0.000 0.238 154 S C 1.563 176.097 174.600 -0.110 0.000 0.998 154 S CA 0.965 58.932 58.200 -0.387 0.000 0.957 154 S CB -0.322 62.201 63.200 -1.129 0.000 0.764 154 S HN 0.501 nan 8.310 nan 0.000 0.514 155 E N 0.449 120.618 120.200 -0.053 0.000 2.427 155 E HA 0.217 4.567 4.350 -0.001 0.000 0.196 155 E C -0.027 176.599 176.600 0.043 0.000 1.028 155 E CA 0.004 56.406 56.400 0.002 0.000 0.864 155 E CB -0.089 29.615 29.700 0.007 0.000 0.813 155 E HN 0.616 nan 8.360 nan 0.000 0.514 156 I N 1.617 122.223 120.570 0.060 0.000 2.588 156 I HA -0.082 4.088 4.170 -0.001 0.000 0.283 156 I C 1.732 177.889 176.117 0.067 0.000 1.119 156 I CA 0.216 61.553 61.300 0.063 0.000 1.419 156 I CB 0.924 38.957 38.000 0.054 0.000 1.394 156 I HN 0.051 nan 8.210 nan 0.000 0.562 157 E N 4.861 125.094 120.200 0.054 0.000 2.085 157 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 157 E C 1.344 177.981 176.600 0.062 0.000 0.994 157 E CA 1.652 58.084 56.400 0.054 0.000 0.801 157 E CB 0.104 29.826 29.700 0.038 0.000 0.743 157 E HN 0.793 nan 8.360 nan 0.000 0.453 158 N N 0.514 119.248 118.700 0.057 0.000 2.270 158 N HA 0.010 4.750 4.740 -0.001 0.000 0.198 158 N C -0.033 175.529 175.510 0.086 0.000 1.117 158 N CA 0.084 53.170 53.050 0.059 0.000 0.845 158 N CB 0.065 38.577 38.487 0.040 0.000 0.980 158 N HN 0.164 nan 8.380 nan 0.000 0.486 159 I N 1.845 122.485 120.570 0.118 0.000 2.291 159 I HA 0.066 4.236 4.170 -0.001 0.000 0.290 159 I C 1.008 177.313 176.117 0.313 0.000 1.050 159 I CA -0.587 60.820 61.300 0.177 0.000 1.245 159 I CB 1.536 39.630 38.000 0.158 0.000 1.405 159 I HN -0.076 nan 8.210 nan 0.000 0.478 160 V N 2.688 122.729 119.914 0.212 0.000 3.502 160 V HA 0.673 4.792 4.120 -0.001 0.000 0.288 160 V C 0.459 176.354 176.094 -0.331 0.000 1.461 160 V CA 0.159 62.521 62.300 0.102 0.000 1.029 160 V CB 0.322 32.169 31.823 0.040 0.000 0.843 160 V HN 0.646 nan 8.190 nan 0.000 0.438 161 A N -0.111 122.480 122.820 -0.382 0.000 2.610 161 A HA 0.888 5.208 4.320 -0.001 0.000 0.291 161 A C -1.391 176.005 177.584 -0.313 0.000 1.086 161 A CA -0.309 51.389 52.037 -0.565 0.000 0.677 161 A CB 2.220 21.216 19.000 -0.007 0.000 1.278 161 A HN 0.473 nan 8.150 nan 0.000 0.414 165 A N 2.112 125.048 122.820 0.193 0.000 2.577 165 A HA 0.518 4.838 4.320 -0.001 0.000 0.280 165 A C 1.593 179.236 177.584 0.098 0.000 1.331 165 A CA 0.434 52.566 52.037 0.159 0.000 0.935 165 A CB -0.007 19.165 19.000 0.287 0.000 1.082 165 A HN 0.460 nan 8.150 nan 0.000 0.525 166 G N -1.070 107.780 108.800 0.083 0.000 2.848 166 G HA2 0.303 4.263 3.960 -0.001 0.000 0.208 166 G HA3 0.303 4.263 3.960 -0.001 0.000 0.208 166 G C 1.245 176.164 174.900 0.032 0.000 1.152 166 G CA 0.485 45.617 45.100 0.053 0.000 0.789 166 G HN 1.563 nan 8.290 nan 0.000 0.531 167 G N -0.280 108.536 108.800 0.027 0.000 2.168 167 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.263 167 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.263 167 G C -0.028 174.880 174.900 0.013 0.000 0.977 167 G CA 0.467 45.573 45.100 0.010 0.000 0.659 167 G HN 0.655 nan 8.290 nan 0.000 0.533 168 D N -0.105 120.307 120.400 0.021 0.000 2.469 168 D HA 0.466 5.105 4.640 -0.001 0.000 0.251 168 D C 1.490 177.802 176.300 0.020 0.000 1.173 168 D CA 0.037 54.048 54.000 0.018 0.000 0.882 168 D CB 1.338 42.151 40.800 0.021 0.000 1.129 168 D HN 0.524 nan 8.370 nan 0.000 0.549 169 V N 2.387 122.308 119.914 0.012 0.000 3.217 169 V HA 0.009 4.129 4.120 -0.001 0.000 0.264 169 V C 1.853 177.954 176.094 0.012 0.000 1.135 169 V CA 0.698 63.004 62.300 0.009 0.000 1.142 169 V CB -0.702 31.118 31.823 -0.005 0.000 0.754 169 V HN 0.512 nan 8.190 nan 0.000 0.484 170 L N 1.521 122.752 121.223 0.012 0.000 2.131 170 L HA -0.043 4.297 4.340 -0.001 0.000 0.206 170 L C 2.987 179.869 176.870 0.020 0.000 1.087 170 L CA 1.715 56.563 54.840 0.014 0.000 0.767 170 L CB -1.114 40.951 42.059 0.010 0.000 0.917 170 L HN 0.562 nan 8.230 nan 0.000 0.441 171 T N -2.498 112.071 114.554 0.024 0.000 2.777 171 T HA -0.184 4.166 4.350 -0.001 0.000 0.266 171 T C 1.894 176.619 174.700 0.042 0.000 1.040 171 T CA 0.972 63.092 62.100 0.032 0.000 1.141 171 T CB -0.336 68.553 68.868 0.036 0.000 0.868 171 T HN 0.135 nan 8.240 nan 0.000 0.444 172 M N 1.130 120.756 119.600 0.043 0.000 2.082 172 M HA -0.141 4.339 4.480 -0.001 0.000 0.258 172 M C 2.689 179.016 176.300 0.045 0.000 1.069 172 M CA 2.105 57.435 55.300 0.050 0.000 1.102 172 M CB -1.146 31.476 32.600 0.037 0.000 1.336 172 M HN 0.326 nan 8.290 nan 0.000 0.404 173 T N -0.265 114.307 114.554 0.031 0.000 2.684 173 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 173 T C 1.672 176.391 174.700 0.031 0.000 1.036 173 T CA 1.679 63.795 62.100 0.027 0.000 1.148 173 T CB -0.280 68.599 68.868 0.019 0.000 0.863 173 T HN 0.484 nan 8.240 nan 0.000 0.436 174 E N 0.240 120.457 120.200 0.029 0.000 2.106 174 E HA -0.076 4.273 4.350 -0.001 0.000 0.192 174 E C 2.148 178.765 176.600 0.030 0.000 0.984 174 E CA 0.742 57.156 56.400 0.024 0.000 0.806 174 E CB -0.159 29.553 29.700 0.019 0.000 0.750 174 E HN 0.498 nan 8.360 nan 0.000 0.458 175 I N 0.712 121.310 120.570 0.047 0.000 2.179 175 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 175 I C 2.340 178.508 176.117 0.086 0.000 1.088 175 I CA 0.886 62.224 61.300 0.064 0.000 1.357 175 I CB -0.208 37.860 38.000 0.113 0.000 1.051 175 I HN 0.176 nan 8.210 nan 0.000 0.409 176 I N 0.644 121.269 120.570 0.091 0.000 2.127 176 I HA -0.347 3.823 4.170 -0.001 0.000 0.241 176 I C 2.668 178.823 176.117 0.063 0.000 1.075 176 I CA 1.763 63.117 61.300 0.090 0.000 1.334 176 I CB -0.396 37.638 38.000 0.058 0.000 1.040 176 I HN 0.290 nan 8.210 nan 0.000 0.405 177 E N 1.086 121.310 120.200 0.041 0.000 2.110 177 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 177 E C 2.024 178.635 176.600 0.018 0.000 0.988 177 E CA 1.313 57.729 56.400 0.027 0.000 0.804 177 E CB 0.122 29.833 29.700 0.018 0.000 0.745 177 E HN 0.385 nan 8.360 nan 0.000 0.458 178 K N 0.099 120.506 120.400 0.010 0.000 2.361 178 K HA 0.014 4.334 4.320 -0.001 0.000 0.196 178 K C 0.637 177.218 176.600 -0.031 0.000 1.039 178 K CA 0.790 57.071 56.287 -0.011 0.000 1.001 178 K CB 0.472 32.960 32.500 -0.020 0.000 0.795 178 K HN 0.193 nan 8.250 nan 0.000 0.495 179 T N -1.408 113.132 114.554 -0.023 0.000 2.902 179 T HA 0.585 4.935 4.350 -0.001 0.000 0.280 179 T C 0.318 175.036 174.700 0.031 0.000 0.992 179 T CA -1.085 60.985 62.100 -0.051 0.000 1.015 179 T CB 1.721 70.525 68.868 -0.106 0.000 1.044 179 T HN 0.071 nan 8.240 nan 0.000 0.520 180 A N 1.170 124.014 122.820 0.040 0.000 2.429 180 A HA 0.235 4.555 4.320 -0.001 0.000 0.242 180 A C 1.187 178.834 177.584 0.105 0.000 1.088 180 A CA -0.367 51.708 52.037 0.064 0.000 0.784 180 A CB -0.383 18.654 19.000 0.063 0.000 1.038 180 A HN 0.922 nan 8.150 nan 0.000 0.501 181 D N 0.008 120.451 120.400 0.073 0.000 2.264 181 D HA -0.089 4.551 4.640 -0.001 0.000 0.208 181 D C 0.755 177.096 176.300 0.067 0.000 0.966 181 D CA 1.532 55.570 54.000 0.063 0.000 0.864 181 D CB -0.053 40.768 40.800 0.035 0.000 0.933 181 D HN 0.719 nan 8.370 nan 0.000 0.499 182 D N -0.617 119.833 120.400 0.082 0.000 2.336 182 D HA -0.084 4.556 4.640 -0.001 0.000 0.228 182 D C -0.298 176.076 176.300 0.124 0.000 1.120 182 D CA -0.526 53.515 54.000 0.069 0.000 0.839 182 D CB -0.952 39.879 40.800 0.051 0.000 0.932 182 D HN 0.021 nan 8.370 nan 0.000 0.509 183 F N 1.719 121.680 119.950 0.018 0.000 2.361 183 F HA 0.573 5.100 4.527 -0.001 0.000 0.364 183 F C -0.231 175.594 175.800 0.042 0.000 1.120 183 F CA -1.292 56.729 58.000 0.035 0.000 1.102 183 F CB 0.992 40.012 39.000 0.033 0.000 1.183 183 F HN 0.021 nan 8.300 nan 0.000 0.476 184 A N 5.977 128.550 122.820 -0.412 0.000 2.354 184 A HA 0.581 4.901 4.320 -0.001 0.000 0.281 184 A C -0.949 176.474 177.584 -0.268 0.000 1.174 184 A CA -0.473 51.422 52.037 -0.236 0.000 0.828 184 A CB 0.248 19.237 19.000 -0.020 0.000 1.099 184 A HN 0.546 nan 8.150 nan 0.000 0.516 185 V N 4.311 124.121 119.914 -0.174 0.000 2.347 185 V HA 0.287 4.406 4.120 -0.001 0.000 0.280 185 V C -0.792 175.202 176.094 -0.166 0.000 1.021 185 V CA -0.180 62.082 62.300 -0.063 0.000 0.847 185 V CB 0.203 32.046 31.823 0.034 0.000 0.990 185 V HN 0.793 nan 8.190 nan 0.000 0.444 186 Y N 2.152 122.431 120.300 -0.035 0.000 2.420 186 Y HA 0.458 5.008 4.550 -0.000 0.000 0.334 186 Y C 0.927 176.820 175.900 -0.012 0.000 1.094 186 Y CA -0.132 57.952 58.100 -0.026 0.000 1.126 186 Y CB 1.951 40.381 38.460 -0.051 0.000 1.217 186 Y HN 0.595 nan 8.280 nan 0.000 0.462 187 S N 0.598 116.371 115.700 0.121 0.000 2.585 187 S HA 0.314 4.783 4.470 -0.001 0.000 0.273 187 S C 0.935 175.595 174.600 0.100 0.000 1.339 187 S CA 0.030 58.281 58.200 0.085 0.000 1.028 187 S CB 0.425 63.652 63.200 0.045 0.000 0.906 187 S HN 0.961 nan 8.310 nan 0.000 0.528 188 G N 2.131 110.977 108.800 0.077 0.000 3.453 188 G HA2 0.258 4.218 3.960 -0.001 0.000 0.263 188 G HA3 0.258 4.218 3.960 -0.001 0.000 0.263 188 G C -0.520 174.409 174.900 0.048 0.000 1.060 188 G CA -0.325 44.809 45.100 0.056 0.000 0.793 188 G HN 0.689 nan 8.290 nan 0.000 0.532 189 D N 0.492 120.915 120.400 0.038 0.000 2.505 189 D HA 0.150 4.790 4.640 -0.001 0.000 0.250 189 D C -0.101 176.215 176.300 0.027 0.000 1.164 189 D CA -0.494 53.510 54.000 0.006 0.000 0.870 189 D CB 2.129 42.920 40.800 -0.016 0.000 1.160 189 D HN -0.158 nan 8.370 nan 0.000 0.549 190 D N 2.418 122.848 120.400 0.050 0.000 2.116 190 D HA -0.146 4.494 4.640 -0.001 0.000 0.193 190 D C 2.012 178.346 176.300 0.058 0.000 0.998 190 D CA 1.142 55.184 54.000 0.071 0.000 0.836 190 D CB 0.175 41.044 40.800 0.115 0.000 0.951 190 D HN 0.603 nan 8.370 nan 0.000 0.449 191 G N 0.380 109.203 108.800 0.040 0.000 2.470 191 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.220 191 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.220 191 G C 1.593 176.561 174.900 0.114 0.000 1.121 191 G CA 0.099 45.224 45.100 0.043 0.000 0.766 191 G HN 0.278 nan 8.290 nan 0.000 0.553 192 L N 0.869 122.130 121.223 0.064 0.000 2.611 192 L HA 0.094 4.433 4.340 -0.001 0.000 0.229 192 L C 2.598 179.474 176.870 0.010 0.000 1.137 192 L CA -0.043 54.824 54.840 0.045 0.000 0.901 192 L CB -0.274 41.796 42.059 0.019 0.000 1.098 192 L HN 0.078 nan 8.230 nan 0.000 0.456 193 T N 0.917 115.489 114.554 0.030 0.000 2.597 193 T HA -0.276 4.074 4.350 -0.001 0.000 0.267 193 T C 1.846 176.486 174.700 -0.100 0.000 1.053 193 T CA 1.909 64.004 62.100 -0.008 0.000 1.165 193 T CB -0.207 68.677 68.868 0.026 0.000 0.863 193 T HN 0.193 nan 8.240 nan 0.000 0.427 194 L N 2.508 123.653 121.223 -0.130 0.000 1.994 194 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 194 L C -0.765 175.837 176.870 -0.448 0.000 1.071 194 L CA 1.956 56.569 54.840 -0.379 0.000 0.745 194 L CB -1.331 40.488 42.059 -0.399 0.000 0.892 194 L HN 0.169 nan 8.230 nan 0.000 0.431 195 P HA -0.124 nan 4.420 nan 0.000 0.217 195 P C 1.438 178.652 177.300 -0.143 0.000 1.150 195 P CA 1.948 64.925 63.100 -0.205 0.000 0.832 195 P CB -0.212 31.414 31.700 -0.123 0.000 0.787 196 A N -0.162 122.590 122.820 -0.112 0.000 1.902 196 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 196 A C 2.350 179.882 177.584 -0.088 0.000 1.181 196 A CA 1.859 53.853 52.037 -0.072 0.000 0.623 196 A CB -1.434 17.539 19.000 -0.046 0.000 0.818 196 A HN 0.089 nan 8.150 nan 0.000 0.443 197 M N -0.623 118.891 119.600 -0.144 0.000 2.175 197 M HA -0.129 4.351 4.480 -0.001 0.000 0.264 197 M C 2.509 178.782 176.300 -0.044 0.000 1.063 197 M CA 1.244 56.471 55.300 -0.121 0.000 1.119 197 M CB -0.438 32.063 32.600 -0.165 0.000 1.377 197 M HN 0.489 nan 8.290 nan 0.000 0.415 198 A N 0.220 122.956 122.820 -0.140 0.000 1.986 198 A HA -0.126 4.193 4.320 -0.001 0.000 0.220 198 A C 2.010 179.657 177.584 0.105 0.000 1.171 198 A CA 1.963 54.068 52.037 0.113 0.000 0.640 198 A CB -1.000 18.032 19.000 0.053 0.000 0.811 198 A HN 0.488 nan 8.150 nan 0.000 0.451 199 V N -4.512 115.417 119.914 0.026 0.000 3.649 199 V HA 0.567 4.686 4.120 -0.001 0.000 0.275 199 V C 1.170 177.278 176.094 0.023 0.000 1.281 199 V CA 0.963 63.279 62.300 0.026 0.000 1.143 199 V CB -0.443 31.384 31.823 0.008 0.000 0.892 199 V HN 1.466 nan 8.190 nan 0.000 0.441 200 G N -0.486 108.326 108.800 0.020 0.000 2.183 200 G HA2 0.057 4.017 3.960 -0.001 0.000 0.168 200 G HA3 0.057 4.017 3.960 -0.001 0.000 0.168 200 G C 0.354 175.232 174.900 -0.035 0.000 1.008 200 G CA 0.006 45.110 45.100 0.008 0.000 0.677 200 G HN 1.504 nan 8.290 nan 0.000 0.498 201 A N 0.162 122.946 122.820 -0.060 0.000 2.425 201 A HA 0.647 4.966 4.320 -0.001 0.000 0.242 201 A C 1.296 178.758 177.584 -0.203 0.000 1.077 201 A CA 1.279 53.240 52.037 -0.127 0.000 0.781 201 A CB 0.444 19.378 19.000 -0.110 0.000 1.020 201 A HN 0.472 nan 8.150 nan 0.000 0.494 202 K N 0.439 120.603 120.400 -0.393 0.000 2.296 202 K HA 0.238 4.558 4.320 -0.001 0.000 0.200 202 K C 0.874 177.207 176.600 -0.444 0.000 1.048 202 K CA 1.153 57.172 56.287 -0.448 0.000 0.966 202 K CB -0.046 32.077 32.500 -0.628 0.000 0.754 202 K HN 1.090 nan 8.250 nan 0.000 0.466 203 G N 0.039 108.542 108.800 -0.494 0.000 2.455 203 G HA2 0.190 4.149 3.960 -0.001 0.000 0.223 203 G HA3 0.190 4.149 3.960 -0.001 0.000 0.223 203 G C -2.030 172.908 174.900 0.064 0.000 1.226 203 G CA -0.459 44.554 45.100 -0.146 0.000 0.948 203 G HN 0.091 nan 8.290 nan 0.000 0.478 204 I N 0.356 121.078 120.570 0.253 0.000 2.582 204 I HA 0.683 4.852 4.170 -0.001 0.000 0.292 204 I C -0.579 175.644 176.117 0.177 0.000 1.066 204 I CA -1.025 60.399 61.300 0.207 0.000 1.053 204 I CB 2.207 40.264 38.000 0.095 0.000 1.241 204 I HN 0.460 nan 8.210 nan 0.000 0.421 205 V N 6.670 126.625 119.914 0.069 0.000 2.368 205 V HA 0.495 4.614 4.120 -0.001 0.000 0.266 205 V C 0.292 176.367 176.094 -0.032 0.000 1.045 205 V CA -0.167 62.077 62.300 -0.093 0.000 0.899 205 V CB 0.420 32.104 31.823 -0.232 0.000 1.006 205 V HN 0.785 nan 8.190 nan 0.000 0.470 206 S N 3.512 119.201 115.700 -0.019 0.000 2.578 206 S HA 0.648 5.118 4.470 -0.001 0.000 0.301 206 S C 0.461 175.110 174.600 0.083 0.000 1.091 206 S CA -0.553 57.670 58.200 0.039 0.000 1.032 206 S CB 2.155 65.370 63.200 0.026 0.000 1.064 206 S HN 0.327 nan 8.310 nan 0.000 0.508 207 V N 3.071 123.084 119.914 0.165 0.000 3.013 207 V HA 0.232 4.351 4.120 -0.001 0.000 0.238 207 V C 2.426 178.685 176.094 0.276 0.000 1.161 207 V CA 1.085 63.536 62.300 0.252 0.000 1.170 207 V CB -0.664 31.285 31.823 0.210 0.000 0.917 207 V HN 0.925 nan 8.190 nan 0.000 0.478 208 A N 1.154 124.079 122.820 0.175 0.000 2.019 208 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 208 A C 2.373 180.024 177.584 0.111 0.000 1.164 208 A CA 1.844 53.959 52.037 0.131 0.000 0.644 208 A CB -0.621 18.445 19.000 0.110 0.000 0.805 208 A HN 0.681 nan 8.150 nan 0.000 0.449 209 S N -0.622 115.121 115.700 0.071 0.000 2.493 209 S HA -0.213 4.257 4.470 -0.001 0.000 0.243 209 S C 1.578 176.175 174.600 -0.004 0.000 0.991 209 S CA 1.144 59.346 58.200 0.003 0.000 0.957 209 S CB -0.997 62.168 63.200 -0.058 0.000 0.756 209 S HN 0.738 nan 8.310 nan 0.000 0.521 210 H N 0.781 119.887 119.070 0.060 0.000 2.423 210 H HA 0.022 4.578 4.556 -0.001 0.000 0.297 210 H C 2.270 177.712 175.328 0.189 0.000 1.075 210 H CA 1.876 58.001 56.048 0.127 0.000 1.342 210 H CB 0.160 29.960 29.762 0.063 0.000 1.395 210 H HN 0.617 nan 8.280 nan 0.000 0.530 211 V N -1.004 119.044 119.914 0.224 0.000 3.572 211 V HA 0.139 4.258 4.120 -0.001 0.000 0.260 211 V C 1.295 177.456 176.094 0.111 0.000 1.324 211 V CA 0.282 62.686 62.300 0.173 0.000 1.068 211 V CB 0.053 31.939 31.823 0.106 0.000 0.837 211 V HN 0.300 nan 8.190 nan 0.000 0.450 212 I N -1.862 118.753 120.570 0.075 0.000 3.241 212 I HA 0.686 4.855 4.170 -0.001 0.000 0.333 212 I C 1.483 177.610 176.117 0.015 0.000 1.534 212 I CA 0.100 61.425 61.300 0.041 0.000 0.979 212 I CB 0.293 38.316 38.000 0.039 0.000 1.497 212 I HN -0.015 nan 8.210 nan 0.000 0.530 213 G N 2.182 110.975 108.800 -0.011 0.000 2.476 213 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.218 213 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.218 213 G C 1.254 176.130 174.900 -0.039 0.000 1.164 213 G CA 1.273 46.345 45.100 -0.047 0.000 0.768 213 G HN 0.458 nan 8.290 nan 0.000 0.560 214 N N 0.834 119.508 118.700 -0.044 0.000 2.142 214 N HA -0.052 4.688 4.740 -0.001 0.000 0.186 214 N C 2.201 177.706 175.510 -0.007 0.000 1.023 214 N CA 1.343 54.373 53.050 -0.032 0.000 0.852 214 N CB -0.382 38.085 38.487 -0.035 0.000 0.998 214 N HN 0.363 nan 8.380 nan 0.000 0.424 215 E N 0.734 120.936 120.200 0.003 0.000 2.118 215 E HA -0.070 4.280 4.350 -0.001 0.000 0.195 215 E C 2.022 178.636 176.600 0.024 0.000 0.992 215 E CA 1.012 57.422 56.400 0.017 0.000 0.804 215 E CB -0.190 29.523 29.700 0.022 0.000 0.741 215 E HN 0.383 nan 8.360 nan 0.000 0.458 216 M N 0.018 119.630 119.600 0.020 0.000 2.132 216 M HA -0.167 4.313 4.480 -0.001 0.000 0.263 216 M C 2.096 178.412 176.300 0.026 0.000 1.065 216 M CA 1.174 56.490 55.300 0.028 0.000 1.122 216 M CB -0.079 32.535 32.600 0.025 0.000 1.365 216 M HN 0.043 nan 8.290 nan 0.000 0.411 217 Q N 0.173 119.981 119.800 0.013 0.000 2.119 217 Q HA -0.167 4.172 4.340 -0.001 0.000 0.201 217 Q C 1.823 177.835 176.000 0.021 0.000 0.972 217 Q CA 1.380 57.191 55.803 0.013 0.000 0.847 217 Q CB -0.348 28.389 28.738 -0.002 0.000 0.903 217 Q HN 0.610 nan 8.270 nan 0.000 0.433 218 E N 0.438 120.649 120.200 0.019 0.000 2.051 218 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 218 E C 2.008 178.634 176.600 0.042 0.000 0.991 218 E CA 0.794 57.209 56.400 0.024 0.000 0.799 218 E CB -0.029 29.683 29.700 0.020 0.000 0.748 218 E HN 0.254 nan 8.360 nan 0.000 0.449 219 M N 0.539 120.170 119.600 0.052 0.000 2.065 219 M HA -0.213 4.266 4.480 -0.001 0.000 0.259 219 M C 2.134 178.493 176.300 0.098 0.000 1.069 219 M CA 1.624 56.971 55.300 0.078 0.000 1.110 219 M CB -0.137 32.510 32.600 0.078 0.000 1.328 219 M HN 0.136 nan 8.290 nan 0.000 0.405 220 I N 0.287 120.903 120.570 0.076 0.000 2.226 220 I HA -0.260 3.910 4.170 -0.001 0.000 0.245 220 I C 2.629 178.816 176.117 0.116 0.000 1.100 220 I CA 1.295 62.651 61.300 0.093 0.000 1.374 220 I CB -0.669 37.364 38.000 0.055 0.000 1.057 220 I HN 0.407 nan 8.210 nan 0.000 0.413 221 A N 0.678 123.538 122.820 0.066 0.000 1.898 221 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 221 A C 2.561 180.160 177.584 0.024 0.000 1.181 221 A CA 1.613 53.673 52.037 0.038 0.000 0.620 221 A CB -0.786 18.224 19.000 0.015 0.000 0.819 221 A HN 0.413 nan 8.150 nan 0.000 0.442 222 A N -0.797 122.044 122.820 0.035 0.000 1.865 222 A HA -0.125 4.195 4.320 -0.001 0.000 0.217 222 A C 2.071 179.645 177.584 -0.017 0.000 1.191 222 A CA 1.776 53.816 52.037 0.004 0.000 0.623 222 A CB -0.875 18.145 19.000 0.034 0.000 0.826 222 A HN 0.705 nan 8.150 nan 0.000 0.444 223 F N 0.714 120.621 119.950 -0.070 0.000 2.095 223 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 223 F C 2.530 178.259 175.800 -0.119 0.000 1.104 223 F CA 2.403 60.354 58.000 -0.081 0.000 1.232 223 F CB -0.498 38.514 39.000 0.019 0.000 0.987 223 F HN 0.337 nan 8.300 nan 0.000 0.475 224 Q N -0.242 119.559 119.800 0.002 0.000 2.234 224 Q HA -0.163 4.177 4.340 -0.001 0.000 0.206 224 Q C 2.198 178.070 176.000 -0.213 0.000 0.980 224 Q CA 1.279 57.026 55.803 -0.093 0.000 0.869 224 Q CB -0.434 28.321 28.738 0.029 0.000 0.912 224 Q HN 0.541 nan 8.270 nan 0.000 0.436 225 A N -0.110 122.583 122.820 -0.212 0.000 2.206 225 A HA 0.225 4.545 4.320 -0.001 0.000 0.211 225 A C 1.542 178.916 177.584 -0.348 0.000 1.158 225 A CA 0.803 52.710 52.037 -0.217 0.000 0.761 225 A CB -0.335 18.573 19.000 -0.153 0.000 0.801 225 A HN 0.460 nan 8.150 nan 0.000 0.473 226 G N -0.389 108.047 108.800 -0.607 0.000 2.143 226 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.248 226 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.248 226 G C -0.158 174.172 174.900 -0.951 0.000 0.991 226 G CA 0.322 44.828 45.100 -0.990 0.000 0.689 226 G HN 0.664 nan 8.290 nan 0.000 0.522 227 E N 0.262 120.102 120.200 -0.600 0.000 1.964 227 E HA 0.421 4.770 4.350 -0.001 0.000 0.264 227 E C 0.882 177.345 176.600 -0.229 0.000 1.120 227 E CA -0.779 55.420 56.400 -0.335 0.000 1.061 227 E CB -0.075 29.530 29.700 -0.157 0.000 1.190 227 E HN 0.361 nan 8.360 nan 0.000 0.459 228 F N 1.576 121.530 119.950 0.007 0.000 2.102 228 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 228 F C 2.428 178.270 175.800 0.070 0.000 1.105 228 F CA 1.144 59.179 58.000 0.059 0.000 1.239 228 F CB -0.305 38.719 39.000 0.040 0.000 0.991 228 F HN 0.256 nan 8.300 nan 0.000 0.474 229 K N 1.161 121.684 120.400 0.205 0.000 2.057 229 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 229 K C 2.253 178.917 176.600 0.106 0.000 1.049 229 K CA 1.760 58.128 56.287 0.136 0.000 0.931 229 K CB -0.238 32.320 32.500 0.096 0.000 0.714 229 K HN 0.245 nan 8.250 nan 0.000 0.440 230 K N 0.145 120.592 120.400 0.077 0.000 2.097 230 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 230 K C 1.961 178.618 176.600 0.094 0.000 1.050 230 K CA 1.177 57.502 56.287 0.064 0.000 0.938 230 K CB -0.190 32.329 32.500 0.031 0.000 0.718 230 K HN 0.218 nan 8.250 nan 0.000 0.442 231 A N 1.029 123.925 122.820 0.128 0.000 1.930 231 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 231 A C 2.016 179.709 177.584 0.182 0.000 1.175 231 A CA 1.481 53.621 52.037 0.173 0.000 0.627 231 A CB -0.491 18.683 19.000 0.289 0.000 0.815 231 A HN 0.495 nan 8.150 nan 0.000 0.443 232 Q N -0.681 119.231 119.800 0.187 0.000 2.119 232 Q HA -0.153 4.187 4.340 -0.001 0.000 0.201 232 Q C 2.167 178.270 176.000 0.172 0.000 0.972 232 Q CA 1.720 57.633 55.803 0.184 0.000 0.847 232 Q CB -0.150 28.681 28.738 0.155 0.000 0.903 232 Q HN 0.706 nan 8.270 nan 0.000 0.433 233 K N 0.641 121.115 120.400 0.124 0.000 2.097 233 K HA -0.125 4.195 4.320 -0.001 0.000 0.205 233 K C 1.824 178.473 176.600 0.082 0.000 1.050 233 K CA 0.862 57.203 56.287 0.089 0.000 0.938 233 K CB 0.050 32.591 32.500 0.067 0.000 0.718 233 K HN 0.154 nan 8.250 nan 0.000 0.442 234 L N -0.329 120.952 121.223 0.095 0.000 2.156 234 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 234 L C 2.477 179.402 176.870 0.092 0.000 1.095 234 L CA 1.157 56.045 54.840 0.080 0.000 0.770 234 L CB -0.457 41.649 42.059 0.078 0.000 0.914 234 L HN 0.335 nan 8.230 nan 0.000 0.439 235 H N 0.167 119.257 119.070 0.034 0.000 2.353 235 H HA -0.186 4.370 4.556 -0.000 0.000 0.300 235 H C 2.258 177.600 175.328 0.024 0.000 1.090 235 H CA 1.813 57.874 56.048 0.022 0.000 1.327 235 H CB 0.097 29.870 29.762 0.018 0.000 1.383 235 H HN 0.298 nan 8.280 nan 0.000 0.508 236 Q N -0.556 119.213 119.800 -0.050 0.000 2.096 236 Q HA -0.133 4.207 4.340 -0.001 0.000 0.204 236 Q C 2.349 178.293 176.000 -0.093 0.000 0.982 236 Q CA 1.484 57.228 55.803 -0.099 0.000 0.850 236 Q CB -0.137 28.607 28.738 0.010 0.000 0.901 236 Q HN 0.452 nan 8.270 nan 0.000 0.422 237 L N 0.396 121.594 121.223 -0.042 0.000 2.056 237 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 237 L C 2.055 178.904 176.870 -0.036 0.000 1.078 237 L CA 1.198 56.025 54.840 -0.022 0.000 0.749 237 L CB -0.465 41.597 42.059 0.005 0.000 0.901 237 L HN 0.200 nan 8.230 nan 0.000 0.433 238 L N -1.143 120.048 121.223 -0.054 0.000 2.017 238 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 238 L C 2.364 179.192 176.870 -0.070 0.000 1.073 238 L CA 1.886 56.700 54.840 -0.042 0.000 0.745 238 L CB -0.757 41.291 42.059 -0.020 0.000 0.894 238 L HN 0.110 nan 8.230 nan 0.000 0.432 239 V N -0.298 119.508 119.914 -0.181 0.000 2.343 239 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 239 V C 2.805 178.864 176.094 -0.060 0.000 1.051 239 V CA 2.089 64.297 62.300 -0.154 0.000 1.036 239 V CB -0.591 31.062 31.823 -0.283 0.000 0.654 239 V HN 0.452 nan 8.190 nan 0.000 0.451 240 R N -0.549 119.917 120.500 -0.056 0.000 2.073 240 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 240 R C 2.202 178.506 176.300 0.007 0.000 1.134 240 R CA 1.550 57.639 56.100 -0.017 0.000 0.952 240 R CB -0.397 29.894 30.300 -0.015 0.000 0.850 240 R HN 0.393 nan 8.270 nan 0.000 0.433 241 V N 0.013 119.932 119.914 0.008 0.000 2.307 241 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 241 V C 2.078 178.205 176.094 0.054 0.000 1.045 241 V CA 2.269 64.584 62.300 0.024 0.000 1.024 241 V CB -0.564 31.273 31.823 0.024 0.000 0.651 241 V HN 0.462 nan 8.190 nan 0.000 0.449 242 T N -0.099 114.504 114.554 0.081 0.000 2.665 242 T HA -0.244 4.105 4.350 -0.001 0.000 0.268 242 T C 1.634 176.484 174.700 0.249 0.000 1.035 242 T CA 1.901 64.110 62.100 0.181 0.000 1.151 242 T CB -0.464 68.501 68.868 0.161 0.000 0.862 242 T HN 0.482 nan 8.240 nan 0.000 0.438 243 D N 1.232 121.716 120.400 0.141 0.000 2.123 243 D HA -0.099 4.541 4.640 -0.001 0.000 0.196 243 D C 2.489 178.863 176.300 0.123 0.000 0.992 243 D CA 1.679 55.759 54.000 0.132 0.000 0.833 243 D CB -0.567 40.270 40.800 0.061 0.000 0.954 243 D HN 0.545 nan 8.370 nan 0.000 0.455 244 S N -0.058 115.683 115.700 0.068 0.000 2.428 244 S HA -0.045 4.425 4.470 -0.001 0.000 0.230 244 S C 2.015 176.608 174.600 -0.011 0.000 1.014 244 S CA 0.338 58.555 58.200 0.027 0.000 0.957 244 S CB -0.488 62.716 63.200 0.007 0.000 0.784 244 S HN 0.249 nan 8.310 nan 0.000 0.499 245 L N -0.745 120.458 121.223 -0.032 0.000 2.552 245 L HA 0.268 4.607 4.340 -0.001 0.000 0.227 245 L C 0.544 177.102 176.870 -0.520 0.000 1.146 245 L CA 0.578 55.263 54.840 -0.259 0.000 0.858 245 L CB -0.278 41.590 42.059 -0.318 0.000 0.969 245 L HN 0.298 nan 8.230 nan 0.000 0.451 246 F N -0.868 119.080 119.950 -0.003 0.000 2.805 246 F HA 0.154 4.681 4.527 -0.000 0.000 0.317 246 F C 1.720 177.519 175.800 -0.001 0.000 1.146 246 F CA -0.316 57.684 58.000 0.000 0.000 1.265 246 F CB 0.049 39.053 39.000 0.007 0.000 0.992 246 F HN 0.006 nan 8.300 nan 0.000 0.511 247 M N -0.497 119.151 119.600 0.081 0.000 2.374 247 M HA 0.295 4.774 4.480 -0.001 0.000 0.264 247 M C 0.594 176.917 176.300 0.040 0.000 1.067 247 M CA 1.097 56.429 55.300 0.054 0.000 1.103 247 M CB -0.031 32.581 32.600 0.020 0.000 1.402 247 M HN 0.018 nan 8.290 nan 0.000 0.444 248 A N 0.258 123.092 122.820 0.023 0.000 2.569 248 A HA 0.803 5.123 4.320 -0.001 0.000 0.290 248 A C -2.840 174.755 177.584 0.018 0.000 1.136 248 A CA -1.632 50.413 52.037 0.014 0.000 0.710 248 A CB 0.424 19.416 19.000 -0.013 0.000 1.303 248 A HN 0.068 nan 8.150 nan 0.000 0.413 249 P HA 0.124 nan 4.420 nan 0.000 0.264 249 P C -0.102 177.196 177.300 -0.003 0.000 1.193 249 P CA 0.505 63.627 63.100 0.037 0.000 0.763 249 P CB 0.694 32.407 31.700 0.022 0.000 0.810 250 S N 4.220 119.933 115.700 0.021 0.000 2.565 250 S HA 0.296 4.765 4.470 -0.001 0.000 0.276 250 S C -1.534 173.048 174.600 -0.031 0.000 1.326 250 S CA -1.194 56.962 58.200 -0.074 0.000 1.045 250 S CB -0.030 63.151 63.200 -0.033 0.000 0.918 250 S HN 0.345 nan 8.310 nan 0.000 0.505 251 P HA 0.220 nan 4.420 nan 0.000 0.269 251 P C 0.783 177.984 177.300 -0.165 0.000 1.478 251 P CA -0.142 62.862 63.100 -0.161 0.000 1.045 251 P CB 0.027 31.637 31.700 -0.151 0.000 1.512 252 T N 1.442 115.927 114.554 -0.115 0.000 2.720 252 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 252 T C -0.760 173.862 174.700 -0.129 0.000 1.037 252 T CA 1.918 63.960 62.100 -0.097 0.000 1.144 252 T CB -1.675 67.157 68.868 -0.060 0.000 0.864 252 T HN 0.262 nan 8.240 nan 0.000 0.444 253 P HA 0.017 nan 4.420 nan 0.000 0.216 253 P C 1.836 179.025 177.300 -0.184 0.000 1.153 253 P CA 0.315 63.317 63.100 -0.164 0.000 0.844 253 P CB -0.190 31.392 31.700 -0.198 0.000 0.787 254 V N 0.269 120.033 119.914 -0.251 0.000 2.358 254 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 254 V C 2.069 178.021 176.094 -0.238 0.000 1.047 254 V CA 1.935 64.082 62.300 -0.254 0.000 1.035 254 V CB -0.850 30.768 31.823 -0.341 0.000 0.658 254 V HN 0.042 nan 8.190 nan 0.000 0.452 255 K N -0.652 119.608 120.400 -0.234 0.000 2.103 255 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 255 K C 2.039 178.559 176.600 -0.133 0.000 1.048 255 K CA 2.014 58.189 56.287 -0.187 0.000 0.930 255 K CB -0.383 32.023 32.500 -0.158 0.000 0.716 255 K HN 0.535 nan 8.250 nan 0.000 0.444 256 T N 0.651 115.135 114.554 -0.116 0.000 2.812 256 T HA -0.056 4.294 4.350 -0.001 0.000 0.264 256 T C 1.961 176.612 174.700 -0.081 0.000 1.042 256 T CA 1.119 63.168 62.100 -0.086 0.000 1.140 256 T CB -0.121 68.703 68.868 -0.073 0.000 0.870 256 T HN 0.290 nan 8.240 nan 0.000 0.445 257 A N 1.289 124.056 122.820 -0.089 0.000 1.933 257 A HA 0.043 4.362 4.320 -0.001 0.000 0.218 257 A C 2.278 179.824 177.584 -0.063 0.000 1.175 257 A CA 1.089 53.087 52.037 -0.065 0.000 0.628 257 A CB -0.844 18.120 19.000 -0.060 0.000 0.814 257 A HN 0.447 nan 8.150 nan 0.000 0.444 258 L N -0.781 120.389 121.223 -0.087 0.000 2.017 258 L HA -0.272 4.068 4.340 -0.001 0.000 0.208 258 L C 2.926 179.732 176.870 -0.107 0.000 1.073 258 L CA 1.944 56.723 54.840 -0.103 0.000 0.745 258 L CB -0.542 41.439 42.059 -0.130 0.000 0.894 258 L HN 0.617 nan 8.230 nan 0.000 0.432 259 Q N 0.178 119.922 119.800 -0.095 0.000 2.077 259 Q HA -0.280 4.060 4.340 -0.001 0.000 0.206 259 Q C 2.281 178.243 176.000 -0.063 0.000 0.989 259 Q CA 1.976 57.732 55.803 -0.078 0.000 0.853 259 Q CB -0.136 28.562 28.738 -0.066 0.000 0.907 259 Q HN 0.486 nan 8.270 nan 0.000 0.418 260 M N 0.335 119.902 119.600 -0.054 0.000 2.358 260 M HA -0.120 4.360 4.480 -0.001 0.000 0.264 260 M C 1.728 178.009 176.300 -0.033 0.000 1.064 260 M CA 1.088 56.365 55.300 -0.038 0.000 1.093 260 M CB 0.087 32.668 32.600 -0.032 0.000 1.401 260 M HN 0.251 nan 8.290 nan 0.000 0.440 261 V N -3.187 116.702 119.914 -0.041 0.000 3.249 261 V HA 0.556 4.676 4.120 -0.001 0.000 0.338 261 V C 0.910 176.971 176.094 -0.055 0.000 1.363 261 V CA 0.345 62.626 62.300 -0.031 0.000 1.205 261 V CB -0.760 31.060 31.823 -0.005 0.000 1.164 261 V HN 0.633 nan 8.190 nan 0.000 0.458 262 G N 0.585 109.346 108.800 -0.065 0.000 2.175 262 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.244 262 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.244 262 G C -0.064 174.771 174.900 -0.109 0.000 0.982 262 G CA 0.230 45.288 45.100 -0.070 0.000 0.641 262 G HN 0.646 nan 8.290 nan 0.000 0.527 263 L N 2.014 123.144 121.223 -0.155 0.000 2.502 263 L HA 0.341 4.681 4.340 -0.001 0.000 0.247 263 L C -0.498 176.285 176.870 -0.146 0.000 1.180 263 L CA -0.684 54.040 54.840 -0.194 0.000 0.956 263 L CB 0.651 42.490 42.059 -0.368 0.000 1.282 263 L HN 0.141 nan 8.230 nan 0.000 0.470 264 D N 2.140 122.479 120.400 -0.102 0.000 2.382 264 D HA 0.041 4.681 4.640 -0.001 0.000 0.259 264 D C 0.777 177.023 176.300 -0.089 0.000 1.224 264 D CA 0.138 54.088 54.000 -0.083 0.000 0.894 264 D CB 1.528 42.294 40.800 -0.058 0.000 1.127 264 D HN 0.362 nan 8.370 nan 0.000 0.487 265 V N 1.477 121.330 119.914 -0.103 0.000 3.176 265 V HA 0.525 4.644 4.120 -0.001 0.000 0.332 265 V C 0.938 176.961 176.094 -0.118 0.000 1.414 265 V CA 0.360 62.584 62.300 -0.125 0.000 1.133 265 V CB -0.173 31.554 31.823 -0.159 0.000 1.088 265 V HN 0.756 nan 8.190 nan 0.000 0.473 266 G N 0.567 109.329 108.800 -0.064 0.000 2.568 266 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.222 266 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.222 266 G C -0.179 174.724 174.900 0.004 0.000 1.321 266 G CA 0.124 45.220 45.100 -0.007 0.000 0.893 266 G HN 0.958 nan 8.290 nan 0.000 0.569 267 S N -2.175 113.570 115.700 0.075 0.000 2.694 267 S HA 0.866 5.336 4.470 -0.001 0.000 0.286 267 S C 0.399 175.106 174.600 0.178 0.000 1.080 267 S CA 0.757 58.998 58.200 0.069 0.000 0.953 267 S CB 0.994 64.219 63.200 0.043 0.000 1.313 267 S HN 2.132 nan 8.310 nan 0.000 0.555 268 V N -0.596 119.400 119.914 0.138 0.000 3.113 268 V HA 0.750 4.870 4.120 -0.001 0.000 0.316 268 V C -0.962 175.167 176.094 0.058 0.000 1.125 268 V CA -1.096 61.312 62.300 0.180 0.000 1.026 268 V CB 1.401 33.269 31.823 0.075 0.000 1.080 268 V HN 0.814 nan 8.190 nan 0.000 0.444 269 R N 0.933 121.440 120.500 0.011 0.000 2.540 269 R HA 0.650 4.990 4.340 -0.001 0.000 0.287 269 R C -0.748 175.515 176.300 -0.062 0.000 0.980 269 R CA -0.846 55.184 56.100 -0.117 0.000 0.966 269 R CB 1.729 31.888 30.300 -0.236 0.000 1.106 269 R HN 0.700 nan 8.270 nan 0.000 0.480 270 L N 4.190 125.369 121.223 -0.073 0.000 2.525 270 L HA 0.025 4.364 4.340 -0.001 0.000 0.278 270 L C -1.029 175.810 176.870 -0.053 0.000 1.218 270 L CA -0.658 54.150 54.840 -0.054 0.000 0.878 270 L CB 0.459 42.485 42.059 -0.055 0.000 1.127 270 L HN 0.511 nan 8.230 nan 0.000 0.492 271 P HA 0.115 nan 4.420 nan 0.000 0.257 271 P C -0.032 177.252 177.300 -0.026 0.000 1.281 271 P CA 0.175 63.254 63.100 -0.035 0.000 0.826 271 P CB 0.331 32.009 31.700 -0.036 0.000 1.237 272 L N 0.361 121.572 121.223 -0.021 0.000 2.418 272 L HA 0.348 4.688 4.340 -0.001 0.000 0.265 272 L C 0.591 177.453 176.870 -0.014 0.000 1.143 272 L CA -0.610 54.222 54.840 -0.012 0.000 0.809 272 L CB 0.577 42.636 42.059 -0.001 0.000 1.124 272 L HN -0.134 nan 8.230 nan 0.000 0.456 273 L N 2.070 123.285 121.223 -0.013 0.000 2.354 273 L HA 0.542 4.882 4.340 -0.001 0.000 0.264 273 L C -2.253 174.608 176.870 -0.016 0.000 1.008 273 L CA -1.995 52.836 54.840 -0.015 0.000 0.819 273 L CB 2.046 44.096 42.059 -0.015 0.000 1.339 273 L HN 0.347 nan 8.230 nan 0.000 0.420 274 P HA 0.043 nan 4.420 nan 0.000 0.268 274 P C -0.628 176.659 177.300 -0.021 0.000 1.208 274 P CA -0.454 62.634 63.100 -0.019 0.000 0.777 274 P CB 0.320 32.009 31.700 -0.017 0.000 0.875 275 L N 1.712 122.919 121.223 -0.027 0.000 2.483 275 L HA 0.093 4.433 4.340 -0.001 0.000 0.276 275 L C 1.290 178.149 176.870 -0.019 0.000 1.213 275 L CA 0.702 55.527 54.840 -0.025 0.000 0.843 275 L CB -0.623 41.417 42.059 -0.032 0.000 1.107 275 L HN 0.505 nan 8.230 nan 0.000 0.487 276 T N -0.722 113.823 114.554 -0.016 0.000 2.855 276 T HA 0.047 4.397 4.350 -0.001 0.000 0.314 276 T C 1.128 175.820 174.700 -0.013 0.000 1.077 276 T CA -0.280 61.812 62.100 -0.013 0.000 1.095 276 T CB 0.615 69.478 68.868 -0.009 0.000 0.987 276 T HN 0.609 nan 8.240 nan 0.000 0.546 277 E N 0.816 121.009 120.200 -0.012 0.000 2.086 277 E HA -0.246 4.104 4.350 -0.001 0.000 0.205 277 E C 1.920 178.514 176.600 -0.010 0.000 1.027 277 E CA 2.098 58.491 56.400 -0.011 0.000 0.830 277 E CB -0.535 29.160 29.700 -0.009 0.000 0.751 277 E HN 0.867 nan 8.360 nan 0.000 0.456 278 E N 0.441 120.636 120.200 -0.008 0.000 2.204 278 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 278 E C 1.823 178.419 176.600 -0.008 0.000 0.990 278 E CA 1.463 57.859 56.400 -0.007 0.000 0.821 278 E CB -0.149 29.549 29.700 -0.004 0.000 0.750 278 E HN 0.476 nan 8.360 nan 0.000 0.477 279 E N -0.313 119.881 120.200 -0.010 0.000 2.072 279 E HA -0.129 4.221 4.350 -0.001 0.000 0.190 279 E C 2.169 178.759 176.600 -0.016 0.000 0.982 279 E CA 0.734 57.127 56.400 -0.012 0.000 0.803 279 E CB -0.129 29.563 29.700 -0.014 0.000 0.755 279 E HN 0.131 nan 8.360 nan 0.000 0.453 280 R N 0.857 121.346 120.500 -0.018 0.000 2.083 280 R HA -0.166 4.174 4.340 -0.001 0.000 0.237 280 R C 2.191 178.482 176.300 -0.016 0.000 1.137 280 R CA 1.366 57.454 56.100 -0.021 0.000 0.951 280 R CB -0.235 30.052 30.300 -0.020 0.000 0.851 280 R HN 0.036 nan 8.270 nan 0.000 0.434 281 V N 0.419 120.326 119.914 -0.012 0.000 2.358 281 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 281 V C 2.185 178.274 176.094 -0.008 0.000 1.047 281 V CA 2.289 64.584 62.300 -0.009 0.000 1.035 281 V CB -0.446 31.373 31.823 -0.007 0.000 0.658 281 V HN 0.514 nan 8.190 nan 0.000 0.452 282 T N 0.548 115.098 114.554 -0.007 0.000 2.746 282 T HA -0.200 4.150 4.350 -0.001 0.000 0.267 282 T C 1.869 176.564 174.700 -0.007 0.000 1.039 282 T CA 1.871 63.968 62.100 -0.005 0.000 1.142 282 T CB -0.335 68.531 68.868 -0.003 0.000 0.866 282 T HN 0.306 nan 8.240 nan 0.000 0.444 283 L N 1.215 122.430 121.223 -0.013 0.000 2.056 283 L HA 0.009 4.349 4.340 -0.001 0.000 0.207 283 L C 2.522 179.382 176.870 -0.015 0.000 1.078 283 L CA 1.806 56.635 54.840 -0.018 0.000 0.749 283 L CB -0.968 41.072 42.059 -0.030 0.000 0.901 283 L HN 0.112 nan 8.230 nan 0.000 0.433 284 Q N -0.559 119.233 119.800 -0.015 0.000 2.096 284 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 284 Q C 2.210 178.206 176.000 -0.007 0.000 0.982 284 Q CA 2.276 58.072 55.803 -0.012 0.000 0.850 284 Q CB -0.344 28.387 28.738 -0.012 0.000 0.901 284 Q HN 0.603 nan 8.270 nan 0.000 0.422 285 S N -0.861 114.836 115.700 -0.005 0.000 2.353 285 S HA -0.156 4.313 4.470 -0.001 0.000 0.222 285 S C 1.902 176.502 174.600 0.000 0.000 1.035 285 S CA 1.421 59.620 58.200 -0.002 0.000 1.025 285 S CB -0.539 62.661 63.200 -0.001 0.000 0.902 285 S HN 0.317 nan 8.310 nan 0.000 0.440 286 V N 2.409 122.323 119.914 -0.001 0.000 2.287 286 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 286 V C 2.430 178.525 176.094 0.002 0.000 1.053 286 V CA 1.556 63.857 62.300 0.002 0.000 1.027 286 V CB -0.713 31.110 31.823 0.002 0.000 0.646 286 V HN 0.431 nan 8.190 nan 0.000 0.447 287 M N -0.563 119.037 119.600 -0.001 0.000 2.080 287 M HA -0.226 4.254 4.480 -0.001 0.000 0.260 287 M C 2.244 178.547 176.300 0.005 0.000 1.068 287 M CA 1.722 57.023 55.300 0.002 0.000 1.109 287 M CB -1.325 31.273 32.600 -0.004 0.000 1.342 287 M HN 0.380 nan 8.290 nan 0.000 0.405 288 Q N -0.226 119.576 119.800 0.003 0.000 2.291 288 Q HA -0.103 4.236 4.340 -0.001 0.000 0.205 288 Q C 1.998 178.002 176.000 0.007 0.000 0.970 288 Q CA 1.632 57.437 55.803 0.004 0.000 0.876 288 Q CB -0.096 28.644 28.738 0.002 0.000 0.935 288 Q HN 0.638 nan 8.270 nan 0.000 0.455 289 S N -0.487 115.217 115.700 0.007 0.000 2.561 289 S HA 0.009 4.479 4.470 -0.001 0.000 0.225 289 S C 0.666 175.272 174.600 0.010 0.000 0.977 289 S CA -0.176 58.029 58.200 0.008 0.000 0.926 289 S CB -0.143 63.061 63.200 0.007 0.000 0.769 289 S HN 0.204 nan 8.310 nan 0.000 0.533 290 I N 3.113 123.691 120.570 0.012 0.000 2.533 290 I HA 0.234 4.403 4.170 -0.001 0.000 0.284 290 I C -2.243 173.883 176.117 0.016 0.000 1.109 290 I CA -2.216 59.093 61.300 0.016 0.000 1.412 290 I CB 0.434 38.446 38.000 0.020 0.000 1.396 290 I HN 0.048 nan 8.210 nan 0.000 0.543 291 P HA 0.067 nan 4.420 nan 0.000 0.262 291 P C -0.542 176.768 177.300 0.017 0.000 1.182 291 P CA 0.110 63.219 63.100 0.016 0.000 0.761 291 P CB 0.462 32.171 31.700 0.016 0.000 0.795 292 R N 0.000 120.509 120.500 0.015 0.000 2.786 292 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 292 R CA 0.000 56.110 56.100 0.017 0.000 0.921 292 R CB 0.000 30.310 30.300 0.016 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535