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 2o1w_1_C DATA FIRST_RESID 95 DATA SEQUENCE KNKEIFLREL ISNASDALDK IRLISLTDEN ALAGNEELTV KIKCDKEKNL DATA SEQUENCE LHVTDTGVGM TREELVKNLG TXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXVGFYSAFL VADKVIVTSK HNNDTQHIWE SDSNEFSVIA DPRGNTLGRG DATA SEQUENCE TTITLVLKEE ASDYLELDTI KNLVKKYSQF INFPIYVWSS KTXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXKTVWDWE LMNDIKPIWQ DATA SEQUENCE RPSKEVEDDE YKAFYKSFSK ESDDPMAYIH FTAEGEVTFK SILFVPTSAP DATA SEQUENCE RXXXXXXXXX XXXYIKLYVR RVFITDDFHD MMPKYLNFVK GVVDSDDLPL DATA SEQUENCE NVSRETLQQH KLLKVIRKKL VRKTLDMIKK IADEKYNDTF WKEFGTNIKL DATA SEQUENCE GVIEDHSNRT RLAKLLRFQS SHHPSDITSL DQYVERMKEK QDKIYFMAGS DATA SEQUENCE SRKEAESSPF VERLLKKGYE VIYLTEPVDE YCIQALPEFD GKRFQNVAKE 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 95 K HA 0.000 nan 4.320 nan 0.000 0.191 95 K C 0.000 176.649 176.600 0.082 0.000 0.988 95 K CA 0.000 56.327 56.287 0.067 0.000 0.838 95 K CB 0.000 32.531 32.500 0.052 0.000 1.064 96 N N 0.733 119.488 118.700 0.091 0.000 2.571 96 N HA 0.268 5.009 4.740 0.002 0.000 0.298 96 N C 0.570 176.162 175.510 0.137 0.000 1.671 96 N CA -0.134 52.981 53.050 0.109 0.000 0.900 96 N CB 0.522 39.061 38.487 0.086 0.000 1.365 96 N HN 0.398 nan 8.380 nan 0.000 0.493 97 K N 0.178 120.679 120.400 0.167 0.000 2.103 97 K HA -0.209 4.112 4.320 0.002 0.000 0.207 97 K C 1.339 178.122 176.600 0.304 0.000 1.048 97 K CA 1.547 57.951 56.287 0.195 0.000 0.930 97 K CB 0.148 32.766 32.500 0.196 0.000 0.716 97 K HN 0.551 nan 8.250 nan 0.000 0.444 98 E N 1.428 121.854 120.200 0.376 0.000 2.219 98 E HA -0.243 4.109 4.350 0.002 0.000 0.198 98 E C 1.965 178.620 176.600 0.091 0.000 0.998 98 E CA 1.122 57.769 56.400 0.411 0.000 0.818 98 E CB -0.735 29.226 29.700 0.434 0.000 0.741 98 E HN 0.366 nan 8.360 nan 0.000 0.477 99 I N 1.793 122.388 120.570 0.041 0.000 2.367 99 I HA -0.347 3.825 4.170 0.002 0.000 0.256 99 I C 2.266 178.220 176.117 -0.272 0.000 1.132 99 I CA 1.646 62.845 61.300 -0.169 0.000 1.397 99 I CB -0.235 37.736 38.000 -0.050 0.000 1.074 99 I HN 0.290 nan 8.210 nan 0.000 0.435 100 F N 0.583 120.417 119.950 -0.194 0.000 2.120 100 F HA -0.260 4.268 4.527 0.002 0.000 0.300 100 F C 1.878 177.530 175.800 -0.246 0.000 1.095 100 F CA 1.614 59.480 58.000 -0.223 0.000 1.249 100 F CB -1.018 37.828 39.000 -0.256 0.000 0.995 100 F HN 0.098 nan 8.300 nan 0.000 0.480 101 L N 0.956 121.230 121.223 -1.583 0.000 2.179 101 L HA 0.068 4.410 4.340 0.002 0.000 0.208 101 L C 2.678 179.169 176.870 -0.631 0.000 1.096 101 L CA 1.407 55.527 54.840 -1.201 0.000 0.779 101 L CB -1.012 40.386 42.059 -1.103 0.000 0.922 101 L HN 0.282 nan 8.230 nan 0.000 0.443 102 R N -0.663 119.306 120.500 -0.886 0.000 2.081 102 R HA -0.152 4.189 4.340 0.002 0.000 0.235 102 R C 1.992 178.056 176.300 -0.394 0.000 1.131 102 R CA 1.416 57.025 56.100 -0.818 0.000 0.960 102 R CB -0.031 29.502 30.300 -1.278 0.000 0.856 102 R HN 0.324 nan 8.270 nan 0.000 0.436 103 E N 0.786 120.776 120.200 -0.350 0.000 2.072 103 E HA -0.161 4.191 4.350 0.002 0.000 0.191 103 E C 2.087 178.598 176.600 -0.149 0.000 0.985 103 E CA 0.900 57.186 56.400 -0.190 0.000 0.801 103 E CB -0.205 29.419 29.700 -0.127 0.000 0.750 103 E HN 0.394 nan 8.360 nan 0.000 0.452 104 L N 0.186 121.297 121.223 -0.186 0.000 2.027 104 L HA -0.131 4.210 4.340 0.002 0.000 0.206 104 L C 2.523 179.334 176.870 -0.099 0.000 1.074 104 L CA 0.784 55.543 54.840 -0.135 0.000 0.745 104 L CB -0.322 41.658 42.059 -0.131 0.000 0.898 104 L HN 0.102 nan 8.230 nan 0.000 0.433 105 I N -0.892 119.610 120.570 -0.114 0.000 2.208 105 I HA -0.352 3.819 4.170 0.002 0.000 0.245 105 I C 2.853 178.948 176.117 -0.035 0.000 1.097 105 I CA 1.434 62.701 61.300 -0.055 0.000 1.363 105 I CB -0.253 37.731 38.000 -0.026 0.000 1.051 105 I HN 0.254 nan 8.210 nan 0.000 0.413 106 S N 1.256 116.923 115.700 -0.056 0.000 2.359 106 S HA -0.238 4.233 4.470 0.002 0.000 0.223 106 S C 1.888 176.466 174.600 -0.037 0.000 1.039 106 S CA 2.137 60.315 58.200 -0.037 0.000 1.042 106 S CB -0.351 62.814 63.200 -0.058 0.000 0.915 106 S HN 0.441 nan 8.310 nan 0.000 0.439 107 N N 1.843 120.517 118.700 -0.042 0.000 2.188 107 N HA 0.040 4.781 4.740 0.002 0.000 0.184 107 N C 2.006 177.484 175.510 -0.054 0.000 1.018 107 N CA 1.222 54.249 53.050 -0.039 0.000 0.858 107 N CB -1.021 37.460 38.487 -0.010 0.000 0.989 107 N HN 0.543 nan 8.380 nan 0.000 0.426 108 A N 0.942 123.729 122.820 -0.055 0.000 1.892 108 A HA -0.199 4.122 4.320 0.002 0.000 0.218 108 A C 2.491 180.002 177.584 -0.121 0.000 1.188 108 A CA 2.221 54.210 52.037 -0.079 0.000 0.631 108 A CB -1.028 17.936 19.000 -0.061 0.000 0.822 108 A HN 0.365 nan 8.150 nan 0.000 0.447 109 S N -0.244 115.420 115.700 -0.061 0.000 2.383 109 S HA -0.211 4.261 4.470 0.002 0.000 0.229 109 S C 1.548 176.119 174.600 -0.049 0.000 1.030 109 S CA 1.897 60.094 58.200 -0.005 0.000 1.002 109 S CB -0.552 62.723 63.200 0.125 0.000 0.829 109 S HN 0.561 nan 8.310 nan 0.000 0.467 110 D N 1.203 121.559 120.400 -0.074 0.000 2.183 110 D HA 0.155 4.796 4.640 0.002 0.000 0.203 110 D C 2.239 178.480 176.300 -0.098 0.000 0.969 110 D CA 1.143 55.084 54.000 -0.098 0.000 0.842 110 D CB -0.659 40.084 40.800 -0.095 0.000 0.957 110 D HN 0.507 nan 8.370 nan 0.000 0.484 111 A N 0.629 123.382 122.820 -0.112 0.000 1.898 111 A HA -0.091 4.230 4.320 0.002 0.000 0.216 111 A C 2.303 179.787 177.584 -0.167 0.000 1.181 111 A CA 0.804 52.772 52.037 -0.115 0.000 0.620 111 A CB -0.726 18.210 19.000 -0.107 0.000 0.819 111 A HN 0.189 nan 8.150 nan 0.000 0.442 112 L N -0.608 120.438 121.223 -0.296 0.000 2.093 112 L HA -0.168 4.174 4.340 0.002 0.000 0.208 112 L C 1.973 178.671 176.870 -0.288 0.000 1.085 112 L CA 1.318 55.846 54.840 -0.521 0.000 0.755 112 L CB -0.507 40.796 42.059 -1.259 0.000 0.904 112 L HN 0.318 nan 8.230 nan 0.000 0.435 113 D N 0.022 120.372 120.400 -0.083 0.000 2.218 113 D HA -0.159 4.482 4.640 0.002 0.000 0.204 113 D C 2.144 178.498 176.300 0.089 0.000 0.976 113 D CA 1.100 55.175 54.000 0.126 0.000 0.853 113 D CB 0.150 40.974 40.800 0.039 0.000 0.939 113 D HN 0.287 nan 8.370 nan 0.000 0.481 114 K N -0.088 120.317 120.400 0.009 0.000 2.076 114 K HA -0.038 4.283 4.320 0.002 0.000 0.204 114 K C 2.006 178.608 176.600 0.004 0.000 1.051 114 K CA 0.186 56.481 56.287 0.015 0.000 0.949 114 K CB 0.097 32.591 32.500 -0.010 0.000 0.726 114 K HN 0.001 nan 8.250 nan 0.000 0.443 115 I N 1.386 121.939 120.570 -0.029 0.000 2.439 115 I HA -0.173 3.998 4.170 0.002 0.000 0.251 115 I C 2.151 178.262 176.117 -0.011 0.000 1.139 115 I CA 1.227 62.502 61.300 -0.041 0.000 1.438 115 I CB -0.079 37.872 38.000 -0.082 0.000 1.085 115 I HN 0.011 nan 8.210 nan 0.000 0.427 116 R N -0.154 120.360 120.500 0.024 0.000 2.073 116 R HA -0.133 4.208 4.340 0.002 0.000 0.234 116 R C 2.365 178.690 176.300 0.042 0.000 1.134 116 R CA 1.741 57.880 56.100 0.065 0.000 0.952 116 R CB -0.451 29.942 30.300 0.155 0.000 0.850 116 R HN 0.347 nan 8.270 nan 0.000 0.433 117 L N 0.500 121.747 121.223 0.040 0.000 2.043 117 L HA -0.248 4.093 4.340 0.002 0.000 0.212 117 L C 2.261 179.129 176.870 -0.004 0.000 1.075 117 L CA 1.440 56.283 54.840 0.005 0.000 0.752 117 L CB -0.231 41.833 42.059 0.008 0.000 0.891 117 L HN 0.293 nan 8.230 nan 0.000 0.432 118 I N -0.901 119.669 120.570 0.001 0.000 2.179 118 I HA -0.305 3.867 4.170 0.002 0.000 0.242 118 I C 2.496 178.609 176.117 -0.007 0.000 1.088 118 I CA 1.579 62.877 61.300 -0.005 0.000 1.357 118 I CB -0.333 37.661 38.000 -0.011 0.000 1.051 118 I HN 0.339 nan 8.210 nan 0.000 0.409 119 S N 0.887 116.584 115.700 -0.005 0.000 2.547 119 S HA -0.033 4.438 4.470 0.002 0.000 0.235 119 S C 1.756 176.356 174.600 0.000 0.000 0.980 119 S CA 0.601 58.799 58.200 -0.003 0.000 0.941 119 S CB -0.711 62.490 63.200 0.002 0.000 0.763 119 S HN 0.411 nan 8.310 nan 0.000 0.532 120 L N 1.601 122.822 121.223 -0.003 0.000 2.072 120 L HA -0.018 4.323 4.340 0.002 0.000 0.205 120 L C 3.081 179.947 176.870 -0.006 0.000 1.079 120 L CA 1.543 56.379 54.840 -0.007 0.000 0.752 120 L CB -1.122 40.925 42.059 -0.020 0.000 0.906 120 L HN 0.578 nan 8.230 nan 0.000 0.436 121 T N -5.064 109.486 114.554 -0.006 0.000 3.040 121 T HA 0.010 4.362 4.350 0.002 0.000 0.252 121 T C 0.663 175.363 174.700 -0.001 0.000 1.064 121 T CA -0.154 61.944 62.100 -0.003 0.000 1.110 121 T CB 0.047 68.914 68.868 -0.002 0.000 0.921 121 T HN -0.019 nan 8.240 nan 0.000 0.480 122 D N 1.514 121.913 120.400 -0.003 0.000 2.317 122 D HA 0.486 5.128 4.640 0.002 0.000 0.234 122 D C 1.111 177.408 176.300 -0.005 0.000 1.112 122 D CA 0.140 54.138 54.000 -0.004 0.000 0.840 122 D CB 1.587 42.382 40.800 -0.007 0.000 1.078 122 D HN 0.412 nan 8.370 nan 0.000 0.486 123 E N 3.488 123.687 120.200 -0.003 0.000 2.274 123 E HA -0.139 4.212 4.350 0.002 0.000 0.194 123 E C 1.108 177.705 176.600 -0.005 0.000 0.996 123 E CA 0.960 57.359 56.400 -0.002 0.000 0.840 123 E CB -0.420 29.280 29.700 0.000 0.000 0.772 123 E HN 0.493 nan 8.360 nan 0.000 0.491 124 N N -0.460 118.234 118.700 -0.009 0.000 2.356 124 N HA 0.171 4.912 4.740 0.002 0.000 0.178 124 N C 2.147 177.643 175.510 -0.025 0.000 1.075 124 N CA 0.871 53.913 53.050 -0.014 0.000 0.889 124 N CB 0.338 38.818 38.487 -0.012 0.000 0.999 124 N HN 0.423 nan 8.380 nan 0.000 0.464 125 A N 1.841 124.643 122.820 -0.030 0.000 1.944 125 A HA -0.178 4.144 4.320 0.002 0.000 0.222 125 A C 1.872 179.422 177.584 -0.057 0.000 1.237 125 A CA 1.414 53.420 52.037 -0.050 0.000 0.668 125 A CB -0.883 18.091 19.000 -0.044 0.000 0.830 125 A HN 0.293 nan 8.150 nan 0.000 0.471 126 L N -1.173 120.028 121.223 -0.037 0.000 2.629 126 L HA 0.182 4.523 4.340 0.002 0.000 0.230 126 L C 2.429 179.281 176.870 -0.030 0.000 1.151 126 L CA 0.274 55.093 54.840 -0.035 0.000 0.924 126 L CB -0.302 41.745 42.059 -0.019 0.000 1.137 126 L HN 0.429 nan 8.230 nan 0.000 0.457 127 A N 0.633 123.435 122.820 -0.029 0.000 2.015 127 A HA -0.044 4.277 4.320 0.002 0.000 0.219 127 A C 2.345 179.913 177.584 -0.025 0.000 1.163 127 A CA 1.488 53.512 52.037 -0.022 0.000 0.646 127 A CB -0.632 18.358 19.000 -0.018 0.000 0.806 127 A HN 0.433 nan 8.150 nan 0.000 0.448 128 G N -1.126 107.653 108.800 -0.036 0.000 2.422 128 G HA2 -0.032 3.930 3.960 0.002 0.000 0.218 128 G HA3 -0.032 3.930 3.960 0.002 0.000 0.218 128 G C 0.551 175.431 174.900 -0.034 0.000 1.140 128 G CA 0.933 46.012 45.100 -0.036 0.000 0.775 128 G HN 0.516 nan 8.290 nan 0.000 0.545 129 N N -0.855 117.822 118.700 -0.038 0.000 2.648 129 N HA 0.073 4.814 4.740 0.002 0.000 0.272 129 N C 0.076 175.567 175.510 -0.032 0.000 1.118 129 N CA -0.462 52.566 53.050 -0.036 0.000 0.973 129 N CB 1.521 39.980 38.487 -0.046 0.000 1.565 129 N HN -0.178 nan 8.380 nan 0.000 0.542 130 E N 0.972 121.159 120.200 -0.022 0.000 2.274 130 E HA -0.069 4.282 4.350 0.002 0.000 0.194 130 E C 0.069 176.665 176.600 -0.006 0.000 0.996 130 E CA 0.662 57.055 56.400 -0.012 0.000 0.840 130 E CB 0.309 30.006 29.700 -0.005 0.000 0.772 130 E HN 0.755 nan 8.360 nan 0.000 0.491 131 E N 0.246 120.437 120.200 -0.016 0.000 2.318 131 E HA 0.270 4.622 4.350 0.002 0.000 0.265 131 E C -0.379 176.213 176.600 -0.013 0.000 1.069 131 E CA -0.327 56.069 56.400 -0.007 0.000 0.893 131 E CB 0.940 30.623 29.700 -0.028 0.000 1.076 131 E HN -0.074 nan 8.360 nan 0.000 0.414 132 L N 2.846 124.082 121.223 0.022 0.000 2.457 132 L HA 0.337 4.679 4.340 0.002 0.000 0.252 132 L C -0.607 176.267 176.870 0.006 0.000 1.132 132 L CA -0.498 54.330 54.840 -0.020 0.000 0.938 132 L CB 1.047 43.135 42.059 0.048 0.000 1.246 132 L HN 0.778 nan 8.230 nan 0.000 0.476 133 T N -1.551 112.978 114.554 -0.041 0.000 2.896 133 T HA 0.714 5.066 4.350 0.002 0.000 0.297 133 T C -0.550 174.118 174.700 -0.052 0.000 1.108 133 T CA -0.755 61.355 62.100 0.017 0.000 1.004 133 T CB 2.433 71.370 68.868 0.115 0.000 1.159 133 T HN -0.083 nan 8.240 nan 0.000 0.499 134 V N 1.923 121.823 119.914 -0.024 0.000 2.370 134 V HA 0.537 4.659 4.120 0.002 0.000 0.283 134 V C -0.136 175.952 176.094 -0.010 0.000 1.023 134 V CA -0.745 61.535 62.300 -0.032 0.000 0.857 134 V CB 1.211 33.022 31.823 -0.020 0.000 0.985 134 V HN 0.860 nan 8.190 nan 0.000 0.443 135 K N 5.607 125.983 120.400 -0.041 0.000 2.507 135 K HA 0.605 4.927 4.320 0.002 0.000 0.253 135 K C -1.123 175.581 176.600 0.173 0.000 0.969 135 K CA -0.370 55.867 56.287 -0.083 0.000 0.908 135 K CB 1.805 34.004 32.500 -0.501 0.000 1.127 135 K HN 0.570 nan 8.250 nan 0.000 0.437 136 I N 2.925 123.697 120.570 0.337 0.000 2.336 136 I HA 0.282 4.453 4.170 0.002 0.000 0.292 136 I C -0.118 176.307 176.117 0.513 0.000 0.991 136 I CA -0.480 61.035 61.300 0.358 0.000 1.227 136 I CB 1.139 39.296 38.000 0.261 0.000 1.366 136 I HN 0.330 nan 8.210 nan 0.000 0.466 137 K N 5.645 126.305 120.400 0.433 0.000 2.378 137 K HA 0.556 4.878 4.320 0.002 0.000 0.252 137 K C -1.502 175.285 176.600 0.311 0.000 0.931 137 K CA -0.509 56.021 56.287 0.406 0.000 0.794 137 K CB 1.986 34.683 32.500 0.328 0.000 1.181 137 K HN 0.627 nan 8.250 nan 0.000 0.425 138 C N 1.770 121.233 119.300 0.271 0.000 2.398 138 C HA 0.414 4.876 4.460 0.002 0.000 0.364 138 C C -0.302 174.763 174.990 0.125 0.000 1.219 138 C CA -0.249 58.875 59.018 0.178 0.000 2.312 138 C CB 0.544 28.401 27.740 0.194 0.000 2.428 138 C HN 0.781 nan 8.230 nan 0.000 0.564 139 D N 0.563 120.999 120.400 0.060 0.000 2.517 139 D HA 0.227 4.869 4.640 0.002 0.000 0.263 139 D C 0.770 177.081 176.300 0.018 0.000 1.233 139 D CA -0.119 53.903 54.000 0.035 0.000 0.849 139 D CB 0.571 41.411 40.800 0.067 0.000 1.261 139 D HN 0.666 nan 8.370 nan 0.000 0.516 140 K N 0.766 121.184 120.400 0.029 0.000 2.063 140 K HA -0.189 4.133 4.320 0.002 0.000 0.208 140 K C 1.883 178.493 176.600 0.017 0.000 1.048 140 K CA 2.198 58.504 56.287 0.032 0.000 0.928 140 K CB -1.131 31.399 32.500 0.049 0.000 0.713 140 K HN 0.459 nan 8.250 nan 0.000 0.442 141 E N 1.468 121.673 120.200 0.008 0.000 2.110 141 E HA -0.150 4.201 4.350 0.002 0.000 0.193 141 E C 2.081 178.683 176.600 0.002 0.000 0.988 141 E CA 1.647 58.049 56.400 0.003 0.000 0.804 141 E CB -0.431 29.266 29.700 -0.006 0.000 0.745 141 E HN 0.780 nan 8.360 nan 0.000 0.458 142 K N -0.795 119.606 120.400 0.003 0.000 2.404 142 K HA 0.100 4.421 4.320 0.002 0.000 0.194 142 K C 0.649 177.246 176.600 -0.004 0.000 1.023 142 K CA 0.401 56.690 56.287 0.004 0.000 1.094 142 K CB 0.367 32.876 32.500 0.015 0.000 0.841 142 K HN 0.353 nan 8.250 nan 0.000 0.523 143 N N 1.048 119.745 118.700 -0.005 0.000 2.747 143 N HA -0.175 4.567 4.740 0.002 0.000 0.249 143 N C -1.229 174.256 175.510 -0.042 0.000 1.107 143 N CA 0.532 53.575 53.050 -0.011 0.000 0.707 143 N CB -1.450 37.033 38.487 -0.007 0.000 1.054 143 N HN 0.141 nan 8.380 nan 0.000 0.555 144 L N -0.314 120.867 121.223 -0.071 0.000 2.330 144 L HA 0.727 5.068 4.340 0.002 0.000 0.271 144 L C -0.152 176.567 176.870 -0.251 0.000 1.013 144 L CA -1.247 53.482 54.840 -0.185 0.000 0.816 144 L CB 1.513 43.427 42.059 -0.241 0.000 1.287 144 L HN 0.126 nan 8.230 nan 0.000 0.435 145 L N 1.890 122.909 121.223 -0.340 0.000 2.404 145 L HA 0.470 4.811 4.340 0.002 0.000 0.272 145 L C -0.938 175.746 176.870 -0.310 0.000 0.980 145 L CA -0.088 54.608 54.840 -0.239 0.000 0.836 145 L CB 1.099 43.134 42.059 -0.040 0.000 1.238 145 L HN 0.411 nan 8.230 nan 0.000 0.408 146 H N 4.601 123.722 119.070 0.085 0.000 2.457 146 H HA 0.658 5.215 4.556 0.002 0.000 0.335 146 H C -0.964 174.422 175.328 0.096 0.000 1.115 146 H CA -0.684 55.409 56.048 0.076 0.000 1.219 146 H CB 2.183 31.990 29.762 0.074 0.000 1.471 146 H HN 0.374 nan 8.280 nan 0.000 0.491 147 V N 3.486 123.506 119.914 0.177 0.000 2.380 147 V HA 0.122 4.243 4.120 0.002 0.000 0.272 147 V C -0.021 176.118 176.094 0.076 0.000 1.011 147 V CA -0.676 61.692 62.300 0.113 0.000 0.826 147 V CB 1.126 32.984 31.823 0.059 0.000 1.040 147 V HN 0.762 nan 8.190 nan 0.000 0.441 148 T N 3.251 117.847 114.554 0.070 0.000 2.753 148 T HA 0.457 4.808 4.350 0.002 0.000 0.297 148 T C -0.246 174.438 174.700 -0.027 0.000 0.981 148 T CA -0.421 61.690 62.100 0.019 0.000 0.956 148 T CB 0.768 69.641 68.868 0.009 0.000 0.936 148 T HN 0.888 nan 8.240 nan 0.000 0.463 149 D N 0.901 121.276 120.400 -0.043 0.000 2.193 149 D HA 0.349 4.991 4.640 0.002 0.000 0.249 149 D C 0.795 177.040 176.300 -0.091 0.000 1.034 149 D CA -0.869 53.082 54.000 -0.083 0.000 0.902 149 D CB 0.832 41.571 40.800 -0.102 0.000 1.182 149 D HN 0.366 nan 8.370 nan 0.000 0.436 150 T N -0.546 113.939 114.554 -0.115 0.000 3.332 150 T HA 0.397 4.748 4.350 0.002 0.000 0.246 150 T C 0.985 175.609 174.700 -0.126 0.000 0.943 150 T CA -0.621 61.416 62.100 -0.106 0.000 0.922 150 T CB -0.448 68.362 68.868 -0.097 0.000 1.086 150 T HN 0.491 nan 8.240 nan 0.000 0.590 151 G N 0.592 109.312 108.800 -0.133 0.000 2.514 151 G HA2 0.269 4.231 3.960 0.002 0.000 0.245 151 G HA3 0.269 4.231 3.960 0.002 0.000 0.245 151 G C 1.098 175.932 174.900 -0.111 0.000 1.488 151 G CA -0.053 44.957 45.100 -0.149 0.000 1.063 151 G HN 0.249 nan 8.290 nan 0.000 0.557 152 V N 0.104 119.965 119.914 -0.089 0.000 2.667 152 V HA 0.325 4.447 4.120 0.002 0.000 0.252 152 V C 1.553 177.639 176.094 -0.014 0.000 1.065 152 V CA 2.339 64.600 62.300 -0.065 0.000 1.083 152 V CB -1.188 30.628 31.823 -0.012 0.000 0.692 152 V HN 1.979 nan 8.190 nan 0.000 0.468 153 G N 0.011 108.818 108.800 0.011 0.000 2.828 153 G HA2 -0.232 3.729 3.960 0.002 0.000 0.463 153 G HA3 -0.232 3.729 3.960 0.002 0.000 0.463 153 G C -0.584 174.393 174.900 0.127 0.000 1.394 153 G CA 0.146 45.282 45.100 0.061 0.000 0.862 153 G HN 0.521 nan 8.290 nan 0.000 0.540 154 M N 1.105 120.753 119.600 0.080 0.000 2.267 154 M HA 0.403 4.885 4.480 0.002 0.000 0.289 154 M C 0.694 176.962 176.300 -0.053 0.000 1.043 154 M CA -0.386 54.898 55.300 -0.026 0.000 0.928 154 M CB 2.510 35.051 32.600 -0.098 0.000 1.613 154 M HN 1.094 nan 8.290 nan 0.000 0.450 155 T N -1.146 113.296 114.554 -0.186 0.000 2.802 155 T HA 0.224 4.575 4.350 0.002 0.000 0.305 155 T C 1.069 175.615 174.700 -0.257 0.000 1.053 155 T CA -0.384 61.586 62.100 -0.217 0.000 1.058 155 T CB 1.334 70.038 68.868 -0.273 0.000 0.988 155 T HN 0.840 nan 8.240 nan 0.000 0.539 156 R N 0.881 121.119 120.500 -0.436 0.000 2.096 156 R HA -0.159 4.182 4.340 0.002 0.000 0.240 156 R C 2.835 179.038 176.300 -0.161 0.000 1.139 156 R CA 2.248 58.094 56.100 -0.423 0.000 0.952 156 R CB -1.166 28.782 30.300 -0.587 0.000 0.854 156 R HN 0.943 nan 8.270 nan 0.000 0.436 157 E N 1.123 121.240 120.200 -0.139 0.000 2.118 157 E HA -0.233 4.119 4.350 0.002 0.000 0.195 157 E C 1.739 178.288 176.600 -0.086 0.000 0.992 157 E CA 1.687 58.041 56.400 -0.077 0.000 0.804 157 E CB -0.499 29.156 29.700 -0.075 0.000 0.741 157 E HN 0.710 nan 8.360 nan 0.000 0.458 158 E N -0.277 119.840 120.200 -0.137 0.000 2.047 158 E HA -0.029 4.323 4.350 0.002 0.000 0.191 158 E C 2.385 178.874 176.600 -0.186 0.000 0.987 158 E CA 0.894 57.200 56.400 -0.157 0.000 0.799 158 E CB -0.197 29.390 29.700 -0.188 0.000 0.752 158 E HN 0.494 nan 8.360 nan 0.000 0.449 159 L N 0.698 121.807 121.223 -0.189 0.000 2.043 159 L HA -0.245 4.096 4.340 0.002 0.000 0.212 159 L C 2.490 179.193 176.870 -0.278 0.000 1.075 159 L CA 0.974 55.649 54.840 -0.274 0.000 0.752 159 L CB -0.502 41.487 42.059 -0.117 0.000 0.891 159 L HN 0.064 nan 8.230 nan 0.000 0.432 160 V N -0.067 119.832 119.914 -0.024 0.000 2.307 160 V HA -0.289 3.833 4.120 0.002 0.000 0.245 160 V C 3.013 179.115 176.094 0.013 0.000 1.045 160 V CA 2.439 64.823 62.300 0.141 0.000 1.024 160 V CB -0.979 31.021 31.823 0.296 0.000 0.651 160 V HN 0.551 nan 8.190 nan 0.000 0.449 161 K N 0.369 120.748 120.400 -0.034 0.000 2.031 161 K HA -0.156 4.166 4.320 0.002 0.000 0.205 161 K C 1.782 178.313 176.600 -0.115 0.000 1.049 161 K CA 1.777 58.038 56.287 -0.044 0.000 0.939 161 K CB -1.040 31.434 32.500 -0.045 0.000 0.717 161 K HN 0.577 nan 8.250 nan 0.000 0.438 162 N N 0.254 118.837 118.700 -0.195 0.000 2.396 162 N HA 0.036 4.777 4.740 0.002 0.000 0.180 162 N C 1.295 176.607 175.510 -0.330 0.000 1.028 162 N CA 1.156 54.061 53.050 -0.243 0.000 0.893 162 N CB 0.143 38.463 38.487 -0.278 0.000 0.967 162 N HN 0.470 nan 8.380 nan 0.000 0.440 163 L N -1.932 119.016 121.223 -0.458 0.000 2.858 163 L HA 0.408 4.749 4.340 0.002 0.000 0.251 163 L C 1.954 178.691 176.870 -0.222 0.000 1.149 163 L CA -0.100 54.407 54.840 -0.554 0.000 0.955 163 L CB -0.113 41.176 42.059 -1.284 0.000 1.289 163 L HN 0.015 nan 8.230 nan 0.000 0.542 164 G N 1.587 110.272 108.800 -0.191 0.000 2.701 164 G HA2 -0.237 3.724 3.960 0.002 0.000 0.215 164 G HA3 -0.237 3.724 3.960 0.002 0.000 0.215 164 G C 0.981 175.979 174.900 0.163 0.000 1.297 164 G CA 1.350 46.454 45.100 0.006 0.000 0.807 164 G HN 0.415 nan 8.290 nan 0.000 0.608 198 G N -0.009 108.900 108.800 0.181 0.000 2.653 198 G HA2 -0.132 3.830 3.960 0.002 0.000 0.212 198 G HA3 -0.132 3.830 3.960 0.002 0.000 0.212 198 G C 1.072 176.042 174.900 0.116 0.000 1.138 198 G CA 1.148 46.322 45.100 0.123 0.000 0.782 198 G HN 0.755 nan 8.290 nan 0.000 0.535 199 F N 0.334 120.306 119.950 0.037 0.000 2.098 199 F HA 0.036 4.565 4.527 0.003 0.000 0.294 199 F C 2.179 177.911 175.800 -0.114 0.000 1.107 199 F CA 0.930 58.850 58.000 -0.133 0.000 1.234 199 F CB -0.028 38.759 39.000 -0.355 0.000 1.002 199 F HN 0.175 nan 8.300 nan 0.000 0.472 200 Y N 1.078 121.553 120.300 0.292 0.000 2.574 200 Y HA -0.112 4.439 4.550 0.002 0.000 0.294 200 Y C 2.787 178.790 175.900 0.171 0.000 1.142 200 Y CA 0.786 59.085 58.100 0.331 0.000 1.314 200 Y CB -0.940 37.775 38.460 0.425 0.000 0.991 200 Y HN 0.238 nan 8.280 nan 0.000 0.555 201 S N -0.053 115.753 115.700 0.177 0.000 2.440 201 S HA -0.257 4.214 4.470 0.002 0.000 0.238 201 S C 2.205 176.807 174.600 0.004 0.000 1.010 201 S CA 0.749 59.011 58.200 0.103 0.000 0.972 201 S CB -0.626 62.618 63.200 0.074 0.000 0.774 201 S HN 0.416 nan 8.310 nan 0.000 0.501 202 A N 0.634 123.354 122.820 -0.166 0.000 2.131 202 A HA 0.096 4.418 4.320 0.002 0.000 0.220 202 A C 1.648 178.997 177.584 -0.392 0.000 1.158 202 A CA 1.046 52.871 52.037 -0.354 0.000 0.665 202 A CB -0.978 17.667 19.000 -0.592 0.000 0.795 202 A HN 0.568 nan 8.150 nan 0.000 0.460 203 F N -0.505 119.381 119.950 -0.108 0.000 2.661 203 F HA 0.092 4.620 4.527 0.002 0.000 0.298 203 F C 1.811 177.569 175.800 -0.070 0.000 1.137 203 F CA 0.434 58.403 58.000 -0.052 0.000 1.454 203 F CB -0.286 38.745 39.000 0.051 0.000 1.103 203 F HN 0.113 nan 8.300 nan 0.000 0.577 204 L N -0.394 120.862 121.223 0.054 0.000 2.131 204 L HA -0.176 4.165 4.340 0.002 0.000 0.210 204 L C 2.157 178.972 176.870 -0.092 0.000 1.092 204 L CA 1.313 56.153 54.840 0.000 0.000 0.759 204 L CB -0.512 41.548 42.059 0.002 0.000 0.903 204 L HN 0.186 nan 8.230 nan 0.000 0.435 205 V N -5.033 114.722 119.914 -0.265 0.000 3.605 205 V HA 0.523 4.644 4.120 0.002 0.000 0.284 205 V C 0.579 176.504 176.094 -0.282 0.000 1.386 205 V CA 0.073 62.155 62.300 -0.364 0.000 1.053 205 V CB 0.035 31.335 31.823 -0.871 0.000 0.857 205 V HN 0.123 nan 8.190 nan 0.000 0.436 206 A N -0.087 122.595 122.820 -0.230 0.000 2.386 206 A HA 0.714 5.036 4.320 0.002 0.000 0.311 206 A C 0.138 177.711 177.584 -0.018 0.000 1.068 206 A CA -0.168 51.765 52.037 -0.174 0.000 0.743 206 A CB 1.541 20.365 19.000 -0.292 0.000 1.258 206 A HN 0.114 nan 8.150 nan 0.000 0.429 207 D N 0.010 120.415 120.400 0.008 0.000 2.249 207 D HA 0.087 4.729 4.640 0.002 0.000 0.205 207 D C 0.153 176.528 176.300 0.125 0.000 0.962 207 D CA 1.370 55.419 54.000 0.081 0.000 0.860 207 D CB 0.399 41.224 40.800 0.041 0.000 0.955 207 D HN 0.459 nan 8.370 nan 0.000 0.505 208 K N 0.123 120.551 120.400 0.046 0.000 2.513 208 K HA 0.392 4.713 4.320 0.002 0.000 0.251 208 K C -1.747 174.823 176.600 -0.050 0.000 0.939 208 K CA -0.516 55.803 56.287 0.054 0.000 0.793 208 K CB 2.293 34.813 32.500 0.033 0.000 1.241 208 K HN -0.347 nan 8.250 nan 0.000 0.431 209 V N 5.860 125.750 119.914 -0.039 0.000 2.409 209 V HA 0.533 4.654 4.120 0.002 0.000 0.291 209 V C -0.446 175.740 176.094 0.152 0.000 1.020 209 V CA -0.658 61.602 62.300 -0.066 0.000 0.848 209 V CB 1.258 32.912 31.823 -0.282 0.000 0.990 209 V HN 0.671 nan 8.190 nan 0.000 0.430 210 I N 5.298 125.949 120.570 0.134 0.000 2.382 210 I HA 0.396 4.567 4.170 0.002 0.000 0.285 210 I C -0.498 175.762 176.117 0.239 0.000 1.007 210 I CA -0.690 60.729 61.300 0.199 0.000 1.142 210 I CB 1.899 39.971 38.000 0.120 0.000 1.289 210 I HN 0.277 nan 8.210 nan 0.000 0.453 211 V N 5.267 125.404 119.914 0.372 0.000 2.318 211 V HA 0.253 4.375 4.120 0.002 0.000 0.271 211 V C 0.306 176.528 176.094 0.212 0.000 1.030 211 V CA -0.313 62.140 62.300 0.255 0.000 0.844 211 V CB 1.011 32.950 31.823 0.192 0.000 1.015 211 V HN 0.686 nan 8.190 nan 0.000 0.460 212 T N 4.146 118.785 114.554 0.141 0.000 2.733 212 T HA 0.464 4.816 4.350 0.002 0.000 0.294 212 T C 0.035 174.786 174.700 0.084 0.000 0.956 212 T CA -0.017 62.151 62.100 0.113 0.000 0.987 212 T CB 1.163 70.078 68.868 0.077 0.000 0.920 212 T HN 0.637 nan 8.240 nan 0.000 0.470 213 S N 2.196 117.956 115.700 0.101 0.000 2.599 213 S HA 0.759 5.231 4.470 0.002 0.000 0.287 213 S C -1.390 173.272 174.600 0.103 0.000 1.105 213 S CA -0.861 57.386 58.200 0.080 0.000 0.899 213 S CB 1.361 64.596 63.200 0.058 0.000 1.100 213 S HN 0.579 nan 8.310 nan 0.000 0.482 214 K N 2.409 122.858 120.400 0.080 0.000 2.637 214 K HA 0.365 4.686 4.320 0.002 0.000 0.248 214 K C -1.578 175.074 176.600 0.087 0.000 0.971 214 K CA -0.503 55.837 56.287 0.088 0.000 0.858 214 K CB 0.649 33.173 32.500 0.040 0.000 1.170 214 K HN 0.767 nan 8.250 nan 0.000 0.443 215 H N 3.313 122.397 119.070 0.024 0.000 2.533 215 H HA 0.344 4.901 4.556 0.002 0.000 0.343 215 H C 0.049 175.381 175.328 0.008 0.000 1.160 215 H CA -0.354 55.695 56.048 0.002 0.000 1.218 215 H CB 1.599 31.355 29.762 -0.010 0.000 1.566 215 H HN 0.649 nan 8.280 nan 0.000 0.522 216 N N 2.036 120.518 118.700 -0.363 0.000 2.289 216 N HA -0.145 4.596 4.740 0.002 0.000 0.184 216 N C 0.456 175.998 175.510 0.055 0.000 1.016 216 N CA 0.792 53.756 53.050 -0.142 0.000 0.872 216 N CB 0.106 38.461 38.487 -0.220 0.000 0.973 216 N HN 0.535 nan 8.380 nan 0.000 0.433 217 N N 0.519 119.391 118.700 0.286 0.000 2.268 217 N HA 0.035 4.777 4.740 0.002 0.000 0.204 217 N C -0.656 174.945 175.510 0.151 0.000 1.124 217 N CA 0.242 53.419 53.050 0.211 0.000 0.838 217 N CB 0.626 39.242 38.487 0.215 0.000 0.994 217 N HN 0.208 nan 8.380 nan 0.000 0.489 218 D N -0.944 119.555 120.400 0.166 0.000 2.615 218 D HA 0.143 4.784 4.640 0.002 0.000 0.267 218 D C -0.587 175.806 176.300 0.155 0.000 1.236 218 D CA -0.286 53.804 54.000 0.149 0.000 0.839 218 D CB 1.656 42.535 40.800 0.132 0.000 1.380 218 D HN 0.038 nan 8.370 nan 0.000 0.433 219 T N -1.312 113.349 114.554 0.178 0.000 2.874 219 T HA 0.390 4.741 4.350 0.002 0.000 0.281 219 T C 0.501 175.274 174.700 0.121 0.000 0.994 219 T CA -0.577 61.582 62.100 0.097 0.000 1.015 219 T CB 1.058 69.936 68.868 0.016 0.000 1.028 219 T HN 0.371 nan 8.240 nan 0.000 0.523 220 Q N 0.654 120.460 119.800 0.010 0.000 2.428 220 Q HA 0.153 4.495 4.340 0.002 0.000 0.276 220 Q C -0.946 174.957 176.000 -0.162 0.000 1.059 220 Q CA 0.562 56.374 55.803 0.015 0.000 0.923 220 Q CB 0.189 28.918 28.738 -0.014 0.000 1.283 220 Q HN 0.839 nan 8.270 nan 0.000 0.447 221 H N 0.955 120.057 119.070 0.053 0.000 2.985 221 H HA 0.577 5.135 4.556 0.002 0.000 0.360 221 H C -1.159 174.224 175.328 0.093 0.000 1.221 221 H CA -0.588 55.503 56.048 0.072 0.000 1.121 221 H CB 1.360 31.171 29.762 0.081 0.000 1.854 221 H HN 0.514 nan 8.280 nan 0.000 0.551 222 I N 1.138 121.855 120.570 0.245 0.000 2.499 222 I HA 0.175 4.347 4.170 0.002 0.000 0.288 222 I C -1.370 174.923 176.117 0.293 0.000 1.048 222 I CA -0.492 60.938 61.300 0.218 0.000 1.062 222 I CB 1.838 39.916 38.000 0.130 0.000 1.238 222 I HN 0.453 nan 8.210 nan 0.000 0.426 223 W N 7.395 128.761 121.300 0.110 0.000 2.573 223 W HA 0.604 5.265 4.660 0.002 0.000 0.326 223 W C -0.807 175.788 176.519 0.126 0.000 1.049 223 W CA -0.132 57.289 57.345 0.127 0.000 1.220 223 W CB 1.404 30.903 29.460 0.065 0.000 1.373 223 W HN 0.513 nan 8.180 nan 0.000 0.507 224 E N 3.330 123.291 120.200 -0.399 0.000 2.356 224 E HA 0.715 5.066 4.350 0.002 0.000 0.275 224 E C -1.501 174.665 176.600 -0.722 0.000 0.904 224 E CA -1.071 55.105 56.400 -0.374 0.000 0.757 224 E CB 2.118 31.752 29.700 -0.109 0.000 1.232 224 E HN 0.220 nan 8.360 nan 0.000 0.442 225 S N 1.019 116.484 115.700 -0.393 0.000 2.562 225 S HA 0.286 4.758 4.470 0.002 0.000 0.274 225 S C -1.312 173.403 174.600 0.192 0.000 1.160 225 S CA -0.463 57.640 58.200 -0.162 0.000 0.933 225 S CB 0.900 63.996 63.200 -0.174 0.000 1.100 225 S HN 0.658 nan 8.310 nan 0.000 0.468 226 D N 2.727 123.212 120.400 0.141 0.000 2.427 226 D HA 0.133 4.774 4.640 0.002 0.000 0.224 226 D C 0.995 177.345 176.300 0.084 0.000 1.157 226 D CA 0.669 54.779 54.000 0.185 0.000 0.828 226 D CB -0.171 40.676 40.800 0.079 0.000 0.974 226 D HN 1.166 nan 8.370 nan 0.000 0.498 227 S N -0.495 115.195 115.700 -0.016 0.000 2.981 227 S HA -0.297 4.175 4.470 0.002 0.000 0.274 227 S C 0.664 175.193 174.600 -0.120 0.000 1.297 227 S CA 1.148 59.147 58.200 -0.336 0.000 1.266 227 S CB -2.331 60.321 63.200 -0.913 0.000 1.542 227 S HN 0.402 nan 8.310 nan 0.000 0.674 228 N N 2.178 120.857 118.700 -0.035 0.000 2.322 228 N HA 0.262 5.004 4.740 0.002 0.000 0.181 228 N C 0.529 176.045 175.510 0.010 0.000 1.088 228 N CA 1.026 54.066 53.050 -0.016 0.000 0.885 228 N CB 0.305 38.781 38.487 -0.019 0.000 1.013 228 N HN 1.052 nan 8.380 nan 0.000 0.472 229 E N -0.776 119.448 120.200 0.039 0.000 2.388 229 E HA 0.390 4.742 4.350 0.002 0.000 0.269 229 E C -1.497 175.165 176.600 0.104 0.000 1.172 229 E CA -1.004 55.416 56.400 0.033 0.000 0.887 229 E CB 1.149 30.810 29.700 -0.065 0.000 1.544 229 E HN -0.079 nan 8.360 nan 0.000 0.451 230 F N -0.667 119.207 119.950 -0.126 0.000 2.693 230 F HA 0.797 5.326 4.527 0.002 0.000 0.309 230 F C -1.540 174.109 175.800 -0.252 0.000 1.129 230 F CA -0.296 57.507 58.000 -0.328 0.000 0.948 230 F CB 2.004 40.710 39.000 -0.490 0.000 1.315 230 F HN 0.711 nan 8.300 nan 0.000 0.447 231 S N 1.385 116.983 115.700 -0.171 0.000 2.575 231 S HA 0.804 5.276 4.470 0.002 0.000 0.278 231 S C -1.902 172.721 174.600 0.039 0.000 1.139 231 S CA -0.654 57.486 58.200 -0.100 0.000 0.954 231 S CB 1.507 64.645 63.200 -0.103 0.000 1.054 231 S HN 0.910 nan 8.310 nan 0.000 0.483 232 V N 4.785 124.791 119.914 0.153 0.000 2.357 232 V HA 0.566 4.687 4.120 0.002 0.000 0.284 232 V C 0.093 176.297 176.094 0.184 0.000 1.018 232 V CA -0.654 61.789 62.300 0.238 0.000 0.841 232 V CB 0.674 32.703 31.823 0.343 0.000 0.991 232 V HN 0.963 nan 8.190 nan 0.000 0.437 233 I N 2.157 122.831 120.570 0.173 0.000 2.797 233 I HA 0.997 5.168 4.170 0.002 0.000 0.307 233 I C 0.322 176.512 176.117 0.121 0.000 1.033 233 I CA -0.825 60.550 61.300 0.126 0.000 1.071 233 I CB 2.011 40.046 38.000 0.058 0.000 1.255 233 I HN 0.562 nan 8.210 nan 0.000 0.445 234 A N 2.738 125.561 122.820 0.005 0.000 2.407 234 A HA 0.174 4.495 4.320 0.002 0.000 0.248 234 A C -0.224 177.278 177.584 -0.137 0.000 1.082 234 A CA -0.220 51.671 52.037 -0.242 0.000 0.785 234 A CB 0.154 19.010 19.000 -0.241 0.000 1.020 234 A HN 0.823 nan 8.150 nan 0.000 0.489 235 D N 2.426 122.725 120.400 -0.169 0.000 2.336 235 D HA 0.205 4.847 4.640 0.002 0.000 0.249 235 D C -1.222 175.040 176.300 -0.063 0.000 1.213 235 D CA -1.636 52.320 54.000 -0.075 0.000 0.870 235 D CB 1.074 41.843 40.800 -0.053 0.000 1.076 235 D HN 0.212 nan 8.370 nan 0.000 0.483 236 P HA -0.145 nan 4.420 nan 0.000 0.217 236 P C 0.959 178.241 177.300 -0.030 0.000 1.148 236 P CA 0.890 63.971 63.100 -0.032 0.000 0.828 236 P CB 0.334 32.021 31.700 -0.021 0.000 0.783 237 R N -0.770 119.712 120.500 -0.029 0.000 2.280 237 R HA 0.198 4.540 4.340 0.002 0.000 0.207 237 R C 1.470 177.752 176.300 -0.031 0.000 1.043 237 R CA 0.610 56.693 56.100 -0.028 0.000 1.006 237 R CB -0.598 29.685 30.300 -0.028 0.000 0.885 237 R HN 0.250 nan 8.270 nan 0.000 0.467 238 G N 1.350 110.128 108.800 -0.038 0.000 2.584 238 G HA2 -0.337 3.625 3.960 0.002 0.000 0.229 238 G HA3 -0.337 3.625 3.960 0.002 0.000 0.229 238 G C -0.681 174.199 174.900 -0.033 0.000 1.320 238 G CA -0.209 44.868 45.100 -0.038 0.000 0.891 238 G HN 0.374 nan 8.290 nan 0.000 0.573 239 N N 1.318 120.003 118.700 -0.025 0.000 2.605 239 N HA 0.281 5.023 4.740 0.002 0.000 0.282 239 N C 1.821 177.320 175.510 -0.019 0.000 1.206 239 N CA 1.182 54.222 53.050 -0.017 0.000 1.074 239 N CB 0.033 38.514 38.487 -0.011 0.000 1.434 239 N HN 0.954 nan 8.380 nan 0.000 0.506 240 T N -0.526 114.015 114.554 -0.022 0.000 3.067 240 T HA 0.046 4.397 4.350 0.002 0.000 0.257 240 T C 1.589 176.273 174.700 -0.027 0.000 1.105 240 T CA 0.431 62.515 62.100 -0.027 0.000 1.104 240 T CB -0.049 68.799 68.868 -0.033 0.000 0.925 240 T HN 0.350 nan 8.240 nan 0.000 0.498 241 L N 0.190 121.400 121.223 -0.022 0.000 2.416 241 L HA 0.364 4.705 4.340 0.002 0.000 0.216 241 L C 2.512 179.365 176.870 -0.028 0.000 1.098 241 L CA 0.557 55.382 54.840 -0.025 0.000 0.840 241 L CB -0.698 41.351 42.059 -0.016 0.000 0.981 241 L HN 0.571 nan 8.230 nan 0.000 0.462 242 G N 0.863 109.649 108.800 -0.023 0.000 4.148 242 G HA2 -0.360 3.601 3.960 0.002 0.000 0.221 242 G HA3 -0.360 3.601 3.960 0.002 0.000 0.221 242 G C 0.587 175.469 174.900 -0.030 0.000 1.373 242 G CA 0.608 45.692 45.100 -0.025 0.000 0.940 242 G HN 0.369 nan 8.290 nan 0.000 0.610 243 R N 0.044 120.520 120.500 -0.039 0.000 2.680 243 R HA 0.566 4.907 4.340 0.002 0.000 0.269 243 R C 0.199 176.469 176.300 -0.049 0.000 1.026 243 R CA 0.687 56.757 56.100 -0.050 0.000 0.889 243 R CB 1.142 31.398 30.300 -0.075 0.000 1.241 243 R HN 2.224 nan 8.270 nan 0.000 0.463 244 G N 0.641 109.416 108.800 -0.043 0.000 2.306 244 G HA2 -0.012 3.949 3.960 0.002 0.000 0.262 244 G HA3 -0.012 3.949 3.960 0.002 0.000 0.262 244 G C -1.503 173.386 174.900 -0.018 0.000 1.263 244 G CA -0.358 44.716 45.100 -0.044 0.000 1.088 244 G HN 0.668 nan 8.290 nan 0.000 0.489 245 T N 0.017 114.558 114.554 -0.021 0.000 2.956 245 T HA 0.683 5.034 4.350 0.002 0.000 0.312 245 T C -0.897 173.807 174.700 0.007 0.000 1.151 245 T CA -0.179 61.921 62.100 -0.000 0.000 1.024 245 T CB 2.014 70.876 68.868 -0.010 0.000 1.140 245 T HN 0.874 nan 8.240 nan 0.000 0.473 246 T N 3.257 117.830 114.554 0.032 0.000 2.809 246 T HA 0.459 4.811 4.350 0.002 0.000 0.284 246 T C -0.237 174.511 174.700 0.081 0.000 0.992 246 T CA -0.701 61.431 62.100 0.052 0.000 0.957 246 T CB 0.494 69.387 68.868 0.042 0.000 0.942 246 T HN 0.411 nan 8.240 nan 0.000 0.439 247 I N 4.018 124.633 120.570 0.076 0.000 2.287 247 I HA 0.227 4.398 4.170 0.002 0.000 0.290 247 I C 0.615 176.777 176.117 0.074 0.000 1.069 247 I CA -0.402 60.932 61.300 0.056 0.000 1.237 247 I CB -0.086 37.904 38.000 -0.015 0.000 1.418 247 I HN 0.523 nan 8.210 nan 0.000 0.481 248 T N 7.674 122.292 114.554 0.105 0.000 2.733 248 T HA 0.516 4.868 4.350 0.002 0.000 0.294 248 T C 0.337 175.016 174.700 -0.036 0.000 0.956 248 T CA -0.358 61.801 62.100 0.099 0.000 0.987 248 T CB 0.856 69.860 68.868 0.226 0.000 0.920 248 T HN 0.259 nan 8.240 nan 0.000 0.470 249 L N 3.736 124.880 121.223 -0.130 0.000 2.272 249 L HA 0.461 4.803 4.340 0.002 0.000 0.289 249 L C -0.080 176.698 176.870 -0.152 0.000 1.032 249 L CA -1.112 53.625 54.840 -0.171 0.000 0.810 249 L CB 1.409 43.330 42.059 -0.231 0.000 1.205 249 L HN 0.335 nan 8.230 nan 0.000 0.422 250 V N 5.432 125.279 119.914 -0.112 0.000 2.356 250 V HA 0.179 4.301 4.120 0.002 0.000 0.258 250 V C 0.581 176.622 176.094 -0.087 0.000 1.065 250 V CA -0.253 62.001 62.300 -0.078 0.000 0.935 250 V CB 0.539 32.340 31.823 -0.037 0.000 1.061 250 V HN 0.531 nan 8.190 nan 0.000 0.484 251 L N 4.946 126.115 121.223 -0.090 0.000 2.426 251 L HA 0.291 4.632 4.340 0.002 0.000 0.271 251 L C 0.932 177.772 176.870 -0.049 0.000 1.169 251 L CA -0.205 54.578 54.840 -0.094 0.000 0.836 251 L CB 0.479 42.496 42.059 -0.070 0.000 1.112 251 L HN 0.540 nan 8.230 nan 0.000 0.465 252 K N 1.631 122.002 120.400 -0.048 0.000 2.336 252 K HA -0.048 4.274 4.320 0.002 0.000 0.262 252 K C 1.079 177.682 176.600 0.005 0.000 0.992 252 K CA -0.001 56.278 56.287 -0.013 0.000 0.927 252 K CB 0.538 33.033 32.500 -0.009 0.000 0.956 252 K HN 0.648 nan 8.250 nan 0.000 0.495 253 E N 1.510 121.716 120.200 0.010 0.000 2.409 253 E HA -0.183 4.169 4.350 0.002 0.000 0.198 253 E C 0.827 177.440 176.600 0.021 0.000 1.024 253 E CA 1.040 57.449 56.400 0.015 0.000 0.861 253 E CB 0.094 29.802 29.700 0.012 0.000 0.788 253 E HN 0.577 nan 8.360 nan 0.000 0.521 254 E N 0.805 121.021 120.200 0.027 0.000 2.474 254 E HA 0.118 4.469 4.350 0.002 0.000 0.195 254 E C 0.830 177.465 176.600 0.058 0.000 1.039 254 E CA 0.425 56.846 56.400 0.035 0.000 0.881 254 E CB 0.784 30.505 29.700 0.034 0.000 0.970 254 E HN 0.275 nan 8.360 nan 0.000 0.486 255 A N 0.882 123.748 122.820 0.077 0.000 2.637 255 A HA 0.322 4.643 4.320 0.002 0.000 0.293 255 A C 1.263 178.945 177.584 0.164 0.000 1.216 255 A CA -0.374 51.769 52.037 0.175 0.000 0.956 255 A CB 0.086 19.190 19.000 0.173 0.000 1.174 255 A HN 0.090 nan 8.150 nan 0.000 0.525 256 S N 0.779 116.521 115.700 0.070 0.000 2.547 256 S HA -0.094 4.377 4.470 0.002 0.000 0.235 256 S C 1.016 175.634 174.600 0.029 0.000 0.980 256 S CA 1.058 59.288 58.200 0.049 0.000 0.941 256 S CB -0.158 63.057 63.200 0.026 0.000 0.763 256 S HN 0.632 nan 8.310 nan 0.000 0.532 257 D N 0.392 120.772 120.400 -0.034 0.000 2.317 257 D HA -0.018 4.624 4.640 0.002 0.000 0.211 257 D C 0.694 176.893 176.300 -0.168 0.000 0.966 257 D CA 0.769 54.684 54.000 -0.141 0.000 0.876 257 D CB -0.166 40.479 40.800 -0.260 0.000 0.927 257 D HN 0.528 nan 8.370 nan 0.000 0.519 258 Y N 0.280 120.622 120.300 0.070 0.000 2.502 258 Y HA 0.169 4.720 4.550 0.003 0.000 0.295 258 Y C 2.003 177.958 175.900 0.092 0.000 1.193 258 Y CA 0.010 58.177 58.100 0.113 0.000 1.295 258 Y CB -0.014 38.535 38.460 0.147 0.000 1.059 258 Y HN -0.087 nan 8.280 nan 0.000 0.514 259 L N -0.572 120.748 121.223 0.162 0.000 2.477 259 L HA 0.039 4.381 4.340 0.002 0.000 0.220 259 L C 0.476 177.415 176.870 0.115 0.000 1.106 259 L CA 0.234 55.148 54.840 0.122 0.000 0.851 259 L CB 0.036 42.143 42.059 0.080 0.000 0.994 259 L HN 0.024 nan 8.230 nan 0.000 0.462 260 E N 1.086 121.339 120.200 0.089 0.000 2.290 260 E HA 0.050 4.401 4.350 0.002 0.000 0.277 260 E C 1.017 177.675 176.600 0.097 0.000 1.035 260 E CA -0.003 56.442 56.400 0.077 0.000 0.873 260 E CB 1.678 31.397 29.700 0.032 0.000 1.029 260 E HN 0.179 nan 8.360 nan 0.000 0.419 261 L N 2.149 123.438 121.223 0.111 0.000 2.042 261 L HA -0.249 4.092 4.340 0.002 0.000 0.210 261 L C 1.328 178.242 176.870 0.073 0.000 1.076 261 L CA 1.348 56.258 54.840 0.116 0.000 0.749 261 L CB -0.006 42.119 42.059 0.111 0.000 0.893 261 L HN 0.401 nan 8.230 nan 0.000 0.432 262 D N -1.225 119.199 120.400 0.039 0.000 2.149 262 D HA -0.126 4.516 4.640 0.002 0.000 0.201 262 D C 2.117 178.428 176.300 0.018 0.000 0.972 262 D CA 1.443 55.453 54.000 0.015 0.000 0.835 262 D CB -0.219 40.579 40.800 -0.003 0.000 0.966 262 D HN 0.284 nan 8.370 nan 0.000 0.476 263 T N 1.618 116.185 114.554 0.022 0.000 2.708 263 T HA -0.102 4.250 4.350 0.002 0.000 0.266 263 T C 2.018 176.759 174.700 0.067 0.000 1.037 263 T CA 0.472 62.582 62.100 0.016 0.000 1.146 263 T CB 0.013 68.863 68.868 -0.029 0.000 0.865 263 T HN 0.065 nan 8.240 nan 0.000 0.435 264 I N 1.394 122.032 120.570 0.113 0.000 2.142 264 I HA -0.115 4.057 4.170 0.002 0.000 0.240 264 I C 2.376 178.557 176.117 0.106 0.000 1.078 264 I CA 1.517 62.911 61.300 0.157 0.000 1.343 264 I CB -0.936 37.179 38.000 0.192 0.000 1.046 264 I HN 0.289 nan 8.210 nan 0.000 0.405 265 K N 0.412 120.861 120.400 0.082 0.000 2.020 265 K HA -0.255 4.066 4.320 0.002 0.000 0.212 265 K C 1.995 178.601 176.600 0.010 0.000 1.050 265 K CA 1.733 58.050 56.287 0.050 0.000 0.929 265 K CB -0.320 32.200 32.500 0.032 0.000 0.714 265 K HN 0.272 nan 8.250 nan 0.000 0.443 266 N N 1.269 119.967 118.700 -0.003 0.000 2.069 266 N HA -0.170 4.571 4.740 0.002 0.000 0.191 266 N C 1.768 177.227 175.510 -0.084 0.000 1.031 266 N CA 1.393 54.418 53.050 -0.042 0.000 0.852 266 N CB -0.112 38.355 38.487 -0.033 0.000 1.018 266 N HN 0.135 nan 8.380 nan 0.000 0.423 267 L N 0.111 121.312 121.223 -0.036 0.000 2.005 267 L HA -0.117 4.225 4.340 0.002 0.000 0.207 267 L C 2.517 179.337 176.870 -0.082 0.000 1.072 267 L CA 0.686 55.483 54.840 -0.071 0.000 0.744 267 L CB -0.610 41.530 42.059 0.135 0.000 0.895 267 L HN -0.050 nan 8.230 nan 0.000 0.433 268 V N 0.287 120.217 119.914 0.027 0.000 2.219 268 V HA -0.391 3.731 4.120 0.002 0.000 0.248 268 V C 2.562 178.642 176.094 -0.025 0.000 1.053 268 V CA 2.225 64.552 62.300 0.046 0.000 1.009 268 V CB -0.611 31.250 31.823 0.063 0.000 0.636 268 V HN 0.440 nan 8.190 nan 0.000 0.445 269 K N -0.030 120.335 120.400 -0.058 0.000 2.127 269 K HA -0.312 4.009 4.320 0.002 0.000 0.208 269 K C 2.249 178.757 176.600 -0.154 0.000 1.047 269 K CA 2.270 58.501 56.287 -0.094 0.000 0.927 269 K CB -0.185 32.264 32.500 -0.085 0.000 0.716 269 K HN 0.463 nan 8.250 nan 0.000 0.450 270 K N -0.386 119.867 120.400 -0.245 0.000 2.025 270 K HA -0.156 4.166 4.320 0.002 0.000 0.207 270 K C 1.458 177.868 176.600 -0.317 0.000 1.049 270 K CA 1.581 57.650 56.287 -0.363 0.000 0.933 270 K CB -0.109 32.038 32.500 -0.588 0.000 0.714 270 K HN 0.255 nan 8.250 nan 0.000 0.438 271 Y N 0.212 120.488 120.300 -0.039 0.000 2.490 271 Y HA 0.115 4.666 4.550 0.002 0.000 0.281 271 Y C 2.048 177.932 175.900 -0.026 0.000 1.174 271 Y CA -0.190 57.895 58.100 -0.026 0.000 1.295 271 Y CB 0.575 39.005 38.460 -0.049 0.000 1.062 271 Y HN 0.076 nan 8.280 nan 0.000 0.522 272 S N -0.114 115.606 115.700 0.034 0.000 2.414 272 S HA -0.196 4.275 4.470 0.002 0.000 0.227 272 S C 1.908 176.464 174.600 -0.074 0.000 1.022 272 S CA 0.654 58.847 58.200 -0.012 0.000 0.958 272 S CB -0.154 63.011 63.200 -0.059 0.000 0.797 272 S HN 0.495 nan 8.310 nan 0.000 0.493 273 Q N 0.199 119.887 119.800 -0.187 0.000 2.142 273 Q HA -0.216 4.125 4.340 0.002 0.000 0.213 273 Q C 0.551 176.225 176.000 -0.543 0.000 1.004 273 Q CA 1.978 57.497 55.803 -0.474 0.000 0.883 273 Q CB -0.177 28.106 28.738 -0.759 0.000 0.939 273 Q HN 0.572 nan 8.270 nan 0.000 0.413 274 F N -0.378 119.614 119.950 0.070 0.000 2.639 274 F HA 0.266 4.794 4.527 0.002 0.000 0.302 274 F C -0.077 175.788 175.800 0.109 0.000 1.097 274 F CA -0.514 57.562 58.000 0.127 0.000 1.294 274 F CB 0.536 39.671 39.000 0.226 0.000 1.027 274 F HN -0.040 nan 8.300 nan 0.000 0.550 275 I N 1.050 121.710 120.570 0.150 0.000 2.441 275 I HA 0.094 4.265 4.170 0.002 0.000 0.287 275 I C 0.516 176.649 176.117 0.026 0.000 1.049 275 I CA 0.008 61.384 61.300 0.127 0.000 1.381 275 I CB 0.533 38.605 38.000 0.119 0.000 1.409 275 I HN 0.095 nan 8.210 nan 0.000 0.523 276 N N 5.289 123.964 118.700 -0.042 0.000 2.295 276 N HA 0.168 4.909 4.740 0.002 0.000 0.221 276 N C -0.809 174.398 175.510 -0.504 0.000 1.129 276 N CA 0.221 53.111 53.050 -0.266 0.000 0.836 276 N CB 0.065 38.382 38.487 -0.284 0.000 1.040 276 N HN 0.341 nan 8.380 nan 0.000 0.494 277 F N 1.221 121.168 119.950 -0.004 0.000 2.529 277 F HA 0.404 4.933 4.527 0.002 0.000 0.320 277 F C -2.015 173.731 175.800 -0.090 0.000 1.118 277 F CA -2.651 55.333 58.000 -0.026 0.000 0.915 277 F CB 1.911 40.904 39.000 -0.013 0.000 1.161 277 F HN -0.186 nan 8.300 nan 0.000 0.445 278 P HA 0.116 nan 4.420 nan 0.000 0.263 278 P C -0.531 176.557 177.300 -0.354 0.000 1.195 278 P CA 0.498 63.468 63.100 -0.217 0.000 0.762 278 P CB 0.698 32.291 31.700 -0.178 0.000 0.799 279 I N 4.613 124.919 120.570 -0.440 0.000 2.362 279 I HA 0.287 4.458 4.170 0.002 0.000 0.289 279 I C -0.153 175.726 176.117 -0.396 0.000 0.994 279 I CA -0.863 60.261 61.300 -0.294 0.000 1.158 279 I CB 0.764 38.704 38.000 -0.099 0.000 1.315 279 I HN 0.256 nan 8.210 nan 0.000 0.451 280 Y N 5.001 125.339 120.300 0.063 0.000 2.409 280 Y HA 0.618 5.169 4.550 0.002 0.000 0.339 280 Y C -0.046 176.095 175.900 0.401 0.000 1.033 280 Y CA -1.018 57.203 58.100 0.202 0.000 1.094 280 Y CB 1.831 40.369 38.460 0.130 0.000 1.210 280 Y HN 0.144 nan 8.280 nan 0.000 0.456 281 V N 2.308 122.604 119.914 0.637 0.000 2.540 281 V HA 0.131 4.253 4.120 0.002 0.000 0.302 281 V C -0.746 175.709 176.094 0.602 0.000 1.035 281 V CA -1.285 61.367 62.300 0.587 0.000 0.873 281 V CB 1.825 33.845 31.823 0.328 0.000 0.992 281 V HN 0.862 nan 8.190 nan 0.000 0.428 282 W N 6.105 127.573 121.300 0.280 0.000 2.659 282 W HA 0.352 5.013 4.660 0.002 0.000 0.342 282 W C 0.192 176.844 176.519 0.221 0.000 1.287 282 W CA 0.185 57.470 57.345 -0.100 0.000 1.460 282 W CB 0.835 30.062 29.460 -0.388 0.000 1.503 282 W HN 0.774 nan 8.180 nan 0.000 0.483 283 S N 3.060 118.641 115.700 -0.199 0.000 2.709 283 S HA 0.670 5.142 4.470 0.002 0.000 0.302 283 S C -0.273 173.848 174.600 -0.798 0.000 1.127 283 S CA -0.846 57.203 58.200 -0.251 0.000 0.905 283 S CB 1.714 64.820 63.200 -0.156 0.000 1.151 283 S HN 0.390 nan 8.310 nan 0.000 0.510 284 S N -0.646 114.339 115.700 -1.191 0.000 2.651 284 S HA 0.933 5.404 4.470 0.002 0.000 0.291 284 S C -0.385 173.798 174.600 -0.696 0.000 1.141 284 S CA -0.529 56.831 58.200 -1.401 0.000 1.027 284 S CB 0.998 63.104 63.200 -1.823 0.000 1.043 284 S HN 1.433 nan 8.310 nan 0.000 0.530 285 K N 0.554 120.621 120.400 -0.555 0.000 2.527 285 K HA 0.753 5.074 4.320 0.002 0.000 0.260 285 K C -0.416 176.029 176.600 -0.258 0.000 0.937 285 K CA -0.859 55.231 56.287 -0.329 0.000 0.826 285 K CB 1.213 33.564 32.500 -0.248 0.000 1.359 285 K HN 0.829 nan 8.250 nan 0.000 0.434 329 T N 1.868 116.389 114.554 -0.055 0.000 2.779 329 T HA 0.518 4.869 4.350 0.002 0.000 0.296 329 T C -0.338 174.311 174.700 -0.084 0.000 0.938 329 T CA -0.219 61.819 62.100 -0.103 0.000 1.119 329 T CB 0.161 69.002 68.868 -0.045 0.000 0.891 329 T HN 0.648 nan 8.240 nan 0.000 0.526 330 V N 4.038 123.838 119.914 -0.190 0.000 2.531 330 V HA 0.427 4.548 4.120 0.002 0.000 0.301 330 V C -0.836 175.061 176.094 -0.328 0.000 1.034 330 V CA -1.267 60.948 62.300 -0.142 0.000 0.865 330 V CB 1.554 33.311 31.823 -0.111 0.000 0.995 330 V HN 0.860 nan 8.190 nan 0.000 0.424 331 W N 2.702 123.820 121.300 -0.302 0.000 2.417 331 W HA 0.702 5.364 4.660 0.002 0.000 0.317 331 W C 0.073 176.003 176.519 -0.982 0.000 1.121 331 W CA 0.280 57.227 57.345 -0.664 0.000 1.208 331 W CB 1.351 30.451 29.460 -0.600 0.000 1.253 331 W HN 0.612 nan 8.180 nan 0.000 0.533 332 D N 0.513 120.238 120.400 -1.124 0.000 2.665 332 D HA 0.316 4.957 4.640 0.002 0.000 0.287 332 D C -1.800 174.069 176.300 -0.719 0.000 1.266 332 D CA -0.949 52.493 54.000 -0.929 0.000 0.830 332 D CB 0.820 41.443 40.800 -0.294 0.000 1.356 332 D HN 0.241 nan 8.370 nan 0.000 0.437 333 W N 1.397 122.713 121.300 0.026 0.000 2.304 333 W HA 0.333 4.994 4.660 0.002 0.000 0.313 333 W C 0.494 177.094 176.519 0.136 0.000 1.323 333 W CA -0.294 57.158 57.345 0.178 0.000 1.223 333 W CB 0.558 30.070 29.460 0.086 0.000 1.237 333 W HN 0.145 nan 8.180 nan 0.000 0.535 334 E N 4.050 124.517 120.200 0.445 0.000 2.114 334 E HA 0.194 4.545 4.350 0.002 0.000 0.266 334 E C -0.881 175.943 176.600 0.373 0.000 0.896 334 E CA -1.151 55.429 56.400 0.300 0.000 0.750 334 E CB 0.977 30.748 29.700 0.119 0.000 1.121 334 E HN 0.374 nan 8.360 nan 0.000 0.413 335 L N 4.599 126.037 121.223 0.357 0.000 2.514 335 L HA -0.019 4.323 4.340 0.002 0.000 0.280 335 L C 0.465 177.329 176.870 -0.009 0.000 1.223 335 L CA 0.792 55.670 54.840 0.064 0.000 0.864 335 L CB 0.562 42.652 42.059 0.052 0.000 1.118 335 L HN 0.815 nan 8.230 nan 0.000 0.494 336 M N 2.639 122.178 119.600 -0.101 0.000 2.449 336 M HA 0.197 4.678 4.480 0.002 0.000 0.262 336 M C -0.151 176.093 176.300 -0.094 0.000 1.152 336 M CA 0.244 55.505 55.300 -0.064 0.000 1.104 336 M CB -0.624 31.953 32.600 -0.039 0.000 1.416 336 M HN 0.846 nan 8.290 nan 0.000 0.519 337 N N -0.503 118.120 118.700 -0.128 0.000 2.774 337 N HA 0.206 4.947 4.740 0.002 0.000 0.264 337 N C -1.632 173.799 175.510 -0.132 0.000 1.415 337 N CA -0.436 52.535 53.050 -0.132 0.000 0.815 337 N CB 1.264 39.673 38.487 -0.131 0.000 1.514 337 N HN -0.280 nan 8.380 nan 0.000 0.523 338 D N 0.559 120.873 120.400 -0.143 0.000 2.412 338 D HA 0.249 4.890 4.640 0.002 0.000 0.224 338 D C 0.990 177.198 176.300 -0.152 0.000 1.093 338 D CA -0.572 53.345 54.000 -0.138 0.000 0.850 338 D CB 0.530 41.243 40.800 -0.144 0.000 1.046 338 D HN 0.615 nan 8.370 nan 0.000 0.507 339 I N 2.981 123.470 120.570 -0.136 0.000 2.623 339 I HA -0.173 3.999 4.170 0.002 0.000 0.261 339 I C 0.887 176.889 176.117 -0.192 0.000 1.204 339 I CA 0.791 62.001 61.300 -0.149 0.000 1.444 339 I CB 0.072 38.005 38.000 -0.111 0.000 1.094 339 I HN 0.176 nan 8.210 nan 0.000 0.451 340 K N 2.657 122.942 120.400 -0.191 0.000 2.378 340 K HA 0.191 4.512 4.320 0.002 0.000 0.288 340 K C -2.256 174.132 176.600 -0.353 0.000 1.057 340 K CA -1.654 54.490 56.287 -0.238 0.000 0.971 340 K CB 0.582 32.971 32.500 -0.185 0.000 0.975 340 K HN -0.001 nan 8.250 nan 0.000 0.475 341 P HA -0.011 nan 4.420 nan 0.000 0.272 341 P C 0.542 177.337 177.300 -0.843 0.000 1.223 341 P CA -0.210 62.310 63.100 -0.967 0.000 0.784 341 P CB 0.478 31.083 31.700 -1.826 0.000 0.923 342 I N -0.877 119.237 120.570 -0.761 0.000 2.617 342 I HA -0.020 4.152 4.170 0.002 0.000 0.256 342 I C 1.463 177.309 176.117 -0.452 0.000 1.167 342 I CA 0.534 61.541 61.300 -0.488 0.000 1.469 342 I CB -0.796 36.989 38.000 -0.360 0.000 1.098 342 I HN 0.349 nan 8.210 nan 0.000 0.436 343 W N 0.989 122.056 121.300 -0.388 0.000 2.699 343 W HA 0.125 4.786 4.660 0.002 0.000 0.249 343 W C 1.699 178.189 176.519 -0.047 0.000 1.280 343 W CA 0.197 57.334 57.345 -0.347 0.000 1.345 343 W CB -0.881 28.377 29.460 -0.337 0.000 1.128 343 W HN 0.079 nan 8.180 nan 0.000 0.642 344 Q N 1.005 120.629 119.800 -0.294 0.000 2.356 344 Q HA 0.174 4.515 4.340 0.002 0.000 0.205 344 Q C 0.369 176.328 176.000 -0.067 0.000 0.901 344 Q CA 0.375 56.101 55.803 -0.128 0.000 0.938 344 Q CB 0.123 28.703 28.738 -0.265 0.000 1.081 344 Q HN 0.405 nan 8.270 nan 0.000 0.517 345 R N 1.373 121.832 120.500 -0.068 0.000 2.531 345 R HA 0.265 4.607 4.340 0.002 0.000 0.273 345 R C -2.311 174.025 176.300 0.059 0.000 1.070 345 R CA -1.666 54.417 56.100 -0.029 0.000 1.112 345 R CB -0.089 30.166 30.300 -0.077 0.000 1.049 345 R HN -0.093 nan 8.270 nan 0.000 0.508 346 P HA 0.064 nan 4.420 nan 0.000 0.271 346 P C -0.109 177.217 177.300 0.045 0.000 1.216 346 P CA 0.083 63.188 63.100 0.008 0.000 0.771 346 P CB 1.047 32.744 31.700 -0.004 0.000 0.864 347 S N 2.157 117.862 115.700 0.009 0.000 2.370 347 S HA -0.237 4.234 4.470 0.002 0.000 0.226 347 S C 2.226 176.915 174.600 0.149 0.000 1.033 347 S CA 2.056 60.326 58.200 0.117 0.000 1.011 347 S CB -1.027 62.178 63.200 0.008 0.000 0.852 347 S HN 0.663 nan 8.310 nan 0.000 0.457 348 K N 1.368 121.813 120.400 0.074 0.000 2.218 348 K HA -0.138 4.184 4.320 0.002 0.000 0.205 348 K C 1.594 178.233 176.600 0.064 0.000 1.046 348 K CA 1.824 58.150 56.287 0.066 0.000 0.933 348 K CB -0.852 31.667 32.500 0.033 0.000 0.728 348 K HN 0.692 nan 8.250 nan 0.000 0.454 349 E N -0.552 119.679 120.200 0.051 0.000 2.472 349 E HA 0.108 4.459 4.350 0.002 0.000 0.196 349 E C -0.551 176.055 176.600 0.009 0.000 1.033 349 E CA -0.164 56.250 56.400 0.022 0.000 0.886 349 E CB 0.745 30.444 29.700 -0.003 0.000 0.944 349 E HN 0.305 nan 8.360 nan 0.000 0.492 350 V N 3.310 123.247 119.914 0.037 0.000 2.364 350 V HA 0.077 4.198 4.120 0.002 0.000 0.272 350 V C 0.336 176.440 176.094 0.017 0.000 1.036 350 V CA -0.618 61.634 62.300 -0.079 0.000 0.880 350 V CB 1.138 32.775 31.823 -0.311 0.000 0.991 350 V HN 0.064 nan 8.190 nan 0.000 0.460 351 E N 2.728 122.916 120.200 -0.020 0.000 2.404 351 E HA -0.015 4.337 4.350 0.002 0.000 0.261 351 E C 0.741 177.436 176.600 0.158 0.000 1.074 351 E CA 0.048 56.493 56.400 0.076 0.000 0.917 351 E CB 1.123 30.846 29.700 0.039 0.000 0.965 351 E HN 0.814 nan 8.360 nan 0.000 0.433 352 D N 1.245 121.800 120.400 0.259 0.000 2.219 352 D HA -0.153 4.489 4.640 0.002 0.000 0.205 352 D C 0.731 177.169 176.300 0.229 0.000 0.970 352 D CA 0.985 55.195 54.000 0.350 0.000 0.851 352 D CB 0.339 41.334 40.800 0.325 0.000 0.943 352 D HN 0.275 nan 8.370 nan 0.000 0.488 353 D N 0.476 120.970 120.400 0.156 0.000 2.097 353 D HA -0.149 4.492 4.640 0.002 0.000 0.195 353 D C 1.880 178.262 176.300 0.137 0.000 0.989 353 D CA 0.879 54.957 54.000 0.130 0.000 0.827 353 D CB -0.310 40.549 40.800 0.098 0.000 0.966 353 D HN 0.473 nan 8.370 nan 0.000 0.456 354 E N -0.228 120.031 120.200 0.099 0.000 2.051 354 E HA -0.186 4.166 4.350 0.002 0.000 0.192 354 E C 2.176 178.852 176.600 0.125 0.000 0.991 354 E CA 0.773 57.252 56.400 0.133 0.000 0.799 354 E CB -0.238 29.456 29.700 -0.011 0.000 0.748 354 E HN 0.332 nan 8.360 nan 0.000 0.449 355 Y N 1.229 121.533 120.300 0.006 0.000 2.151 355 Y HA -0.252 4.299 4.550 0.002 0.000 0.284 355 Y C 2.217 178.124 175.900 0.013 0.000 1.166 355 Y CA 1.445 59.466 58.100 -0.132 0.000 1.163 355 Y CB -0.193 37.787 38.460 -0.800 0.000 0.974 355 Y HN -0.058 nan 8.280 nan 0.000 0.511 356 K N -0.582 119.911 120.400 0.154 0.000 2.031 356 K HA -0.080 4.241 4.320 0.002 0.000 0.205 356 K C 2.444 179.102 176.600 0.096 0.000 1.049 356 K CA 0.972 57.348 56.287 0.149 0.000 0.939 356 K CB -0.414 32.178 32.500 0.155 0.000 0.717 356 K HN 0.234 nan 8.250 nan 0.000 0.438 357 A N 1.323 124.212 122.820 0.115 0.000 1.865 357 A HA -0.227 4.095 4.320 0.002 0.000 0.217 357 A C 2.050 179.489 177.584 -0.242 0.000 1.191 357 A CA 1.616 53.705 52.037 0.087 0.000 0.623 357 A CB -0.989 18.215 19.000 0.341 0.000 0.826 357 A HN 0.419 nan 8.150 nan 0.000 0.444 358 F N -0.733 118.803 119.950 -0.690 0.000 2.147 358 F HA -0.292 4.236 4.527 0.002 0.000 0.301 358 F C 2.106 177.466 175.800 -0.733 0.000 1.084 358 F CA 2.297 59.573 58.000 -1.206 0.000 1.268 358 F CB -0.406 38.202 39.000 -0.654 0.000 1.009 358 F HN 0.419 nan 8.300 nan 0.000 0.486 359 Y N 1.281 121.126 120.300 -0.757 0.000 2.163 359 Y HA -0.144 4.407 4.550 0.002 0.000 0.288 359 Y C 2.286 177.530 175.900 -1.094 0.000 1.136 359 Y CA 2.039 59.331 58.100 -1.346 0.000 1.147 359 Y CB -0.642 37.109 38.460 -1.182 0.000 0.987 359 Y HN 0.010 nan 8.280 nan 0.000 0.509 360 K N -0.080 119.901 120.400 -0.700 0.000 2.063 360 K HA -0.158 4.163 4.320 0.002 0.000 0.208 360 K C 2.127 178.394 176.600 -0.555 0.000 1.048 360 K CA 1.646 57.596 56.287 -0.560 0.000 0.928 360 K CB -0.430 31.945 32.500 -0.209 0.000 0.713 360 K HN 0.402 nan 8.250 nan 0.000 0.442 361 S N 0.639 116.025 115.700 -0.523 0.000 2.727 361 S HA -0.077 4.395 4.470 0.002 0.000 0.226 361 S C 0.835 175.262 174.600 -0.289 0.000 0.963 361 S CA 0.090 58.100 58.200 -0.318 0.000 0.950 361 S CB -0.634 62.451 63.200 -0.192 0.000 0.779 361 S HN 0.433 nan 8.310 nan 0.000 0.532 362 F N -0.421 119.227 119.950 -0.505 0.000 2.856 362 F HA 0.544 5.073 4.527 0.003 0.000 0.333 362 F C 0.491 176.074 175.800 -0.362 0.000 1.200 362 F CA -0.140 57.618 58.000 -0.403 0.000 1.128 362 F CB 0.283 39.029 39.000 -0.422 0.000 1.172 362 F HN 0.268 nan 8.300 nan 0.000 0.511 363 S N -1.585 113.868 115.700 -0.411 0.000 2.702 363 S HA 0.440 4.912 4.470 0.002 0.000 0.257 363 S C 0.892 175.336 174.600 -0.261 0.000 0.981 363 S CA 0.462 58.481 58.200 -0.302 0.000 1.414 363 S CB 0.013 62.940 63.200 -0.455 0.000 1.239 363 S HN 0.750 nan 8.310 nan 0.000 0.676 364 K N 1.991 122.230 120.400 -0.269 0.000 1.770 364 K HA -0.429 3.892 4.320 0.002 0.000 0.116 364 K C 0.906 177.396 176.600 -0.184 0.000 1.151 364 K CA 3.389 59.564 56.287 -0.187 0.000 0.383 364 K CB -2.666 29.774 32.500 -0.098 0.000 0.607 364 K HN 0.991 nan 8.250 nan 0.000 0.907 365 E N -2.177 117.968 120.200 -0.092 0.000 4.490 365 E HA -0.260 4.091 4.350 0.002 0.000 0.236 365 E C 0.699 177.285 176.600 -0.024 0.000 0.798 365 E CA 2.526 58.902 56.400 -0.040 0.000 1.295 365 E CB -1.655 28.035 29.700 -0.016 0.000 1.683 365 E HN 2.097 nan 8.360 nan 0.000 0.383 366 S N 1.177 116.840 115.700 -0.062 0.000 3.559 366 S HA -0.218 4.253 4.470 0.002 0.000 0.369 366 S C -0.831 173.786 174.600 0.028 0.000 0.987 366 S CA 1.178 59.360 58.200 -0.029 0.000 1.187 366 S CB -1.166 62.027 63.200 -0.011 0.000 0.914 366 S HN 0.457 nan 8.310 nan 0.000 0.480 367 D N 0.241 120.683 120.400 0.070 0.000 2.619 367 D HA 0.537 5.179 4.640 0.002 0.000 0.241 367 D C -0.494 175.906 176.300 0.167 0.000 1.087 367 D CA -0.891 53.172 54.000 0.105 0.000 0.851 367 D CB 0.530 41.387 40.800 0.094 0.000 1.474 367 D HN 0.038 nan 8.370 nan 0.000 0.478 368 D N 1.457 121.937 120.400 0.133 0.000 2.563 368 D HA 0.080 4.721 4.640 0.002 0.000 0.229 368 D C -1.912 174.436 176.300 0.079 0.000 1.159 368 D CA -0.191 53.889 54.000 0.133 0.000 0.869 368 D CB -0.064 40.810 40.800 0.125 0.000 1.203 368 D HN 0.247 nan 8.370 nan 0.000 0.478 369 P HA 0.053 nan 4.420 nan 0.000 0.277 369 P C 0.689 178.001 177.300 0.020 0.000 1.240 369 P CA -0.504 62.425 63.100 -0.285 0.000 0.798 369 P CB 0.927 32.250 31.700 -0.629 0.000 0.979 370 M N 1.264 120.904 119.600 0.065 0.000 2.108 370 M HA -0.059 4.422 4.480 0.002 0.000 0.261 370 M C 0.236 176.612 176.300 0.128 0.000 1.066 370 M CA 1.951 57.334 55.300 0.138 0.000 1.107 370 M CB -0.160 32.574 32.600 0.224 0.000 1.356 370 M HN 0.517 nan 8.290 nan 0.000 0.406 371 A N -0.864 122.032 122.820 0.127 0.000 2.577 371 A HA 0.519 4.841 4.320 0.002 0.000 0.297 371 A C -1.787 175.861 177.584 0.107 0.000 1.060 371 A CA -0.837 51.231 52.037 0.052 0.000 0.697 371 A CB 0.588 19.579 19.000 -0.016 0.000 1.281 371 A HN 0.484 nan 8.150 nan 0.000 0.402 372 Y N 0.067 120.355 120.300 -0.021 0.000 2.524 372 Y HA 0.885 5.436 4.550 0.002 0.000 0.344 372 Y C -0.812 174.961 175.900 -0.211 0.000 1.012 372 Y CA -1.725 56.260 58.100 -0.192 0.000 1.068 372 Y CB 1.307 39.619 38.460 -0.247 0.000 1.249 372 Y HN 0.692 nan 8.280 nan 0.000 0.468 373 I N 2.451 122.965 120.570 -0.093 0.000 2.608 373 I HA 0.429 4.601 4.170 0.002 0.000 0.295 373 I C -1.595 174.616 176.117 0.157 0.000 1.049 373 I CA -0.644 60.656 61.300 0.000 0.000 1.063 373 I CB 1.839 39.876 38.000 0.061 0.000 1.248 373 I HN 0.947 nan 8.210 nan 0.000 0.424 374 H N 7.717 126.830 119.070 0.071 0.000 2.906 374 H HA 0.561 5.118 4.556 0.002 0.000 0.324 374 H C -1.992 173.430 175.328 0.157 0.000 0.973 374 H CA -0.827 55.270 56.048 0.082 0.000 1.321 374 H CB 1.032 30.875 29.762 0.136 0.000 1.535 374 H HN 0.523 nan 8.280 nan 0.000 0.518 375 F N 1.660 121.675 119.950 0.108 0.000 2.613 375 F HA 0.450 4.978 4.527 0.002 0.000 0.310 375 F C -1.137 174.642 175.800 -0.035 0.000 1.085 375 F CA -1.103 56.865 58.000 -0.054 0.000 0.945 375 F CB 1.938 40.912 39.000 -0.044 0.000 1.298 375 F HN 0.261 nan 8.300 nan 0.000 0.455 376 T N 1.776 116.346 114.554 0.028 0.000 2.779 376 T HA 0.759 5.110 4.350 0.002 0.000 0.280 376 T C -0.636 174.052 174.700 -0.021 0.000 0.987 376 T CA -0.310 61.754 62.100 -0.060 0.000 0.966 376 T CB 0.591 69.425 68.868 -0.056 0.000 0.933 376 T HN 1.141 nan 8.240 nan 0.000 0.442 377 A N 4.921 127.609 122.820 -0.221 0.000 2.276 377 A HA 0.675 4.996 4.320 0.002 0.000 0.300 377 A C 0.113 177.569 177.584 -0.213 0.000 1.235 377 A CA -0.635 51.229 52.037 -0.289 0.000 0.867 377 A CB 0.401 18.908 19.000 -0.823 0.000 1.137 377 A HN 0.815 nan 8.150 nan 0.000 0.527 378 E N 0.894 121.028 120.200 -0.111 0.000 2.222 378 E HA 0.727 5.078 4.350 0.002 0.000 0.272 378 E C 0.622 177.196 176.600 -0.042 0.000 0.982 378 E CA 0.520 56.883 56.400 -0.062 0.000 0.842 378 E CB 1.860 31.536 29.700 -0.040 0.000 1.144 378 E HN 1.278 nan 8.360 nan 0.000 0.397 379 G N 1.562 110.353 108.800 -0.014 0.000 2.250 379 G HA2 -0.212 3.750 3.960 0.002 0.000 0.196 379 G HA3 -0.212 3.750 3.960 0.002 0.000 0.196 379 G C 0.733 175.649 174.900 0.026 0.000 1.308 379 G CA 0.042 45.144 45.100 0.004 0.000 1.207 379 G HN 0.495 nan 8.290 nan 0.000 0.505 380 E N -0.818 119.406 120.200 0.041 0.000 2.085 380 E HA 0.096 4.448 4.350 0.002 0.000 0.194 380 E C 0.945 177.594 176.600 0.081 0.000 0.994 380 E CA 1.666 58.099 56.400 0.056 0.000 0.801 380 E CB 0.007 29.743 29.700 0.060 0.000 0.743 380 E HN 0.658 nan 8.360 nan 0.000 0.453 381 V N 0.505 120.485 119.914 0.110 0.000 2.769 381 V HA 0.318 4.440 4.120 0.002 0.000 0.312 381 V C -0.757 175.419 176.094 0.137 0.000 1.061 381 V CA -0.326 62.070 62.300 0.159 0.000 0.931 381 V CB 1.997 33.966 31.823 0.244 0.000 1.010 381 V HN 0.289 nan 8.190 nan 0.000 0.433 382 T N 3.890 118.528 114.554 0.139 0.000 2.770 382 T HA 0.796 5.147 4.350 0.002 0.000 0.283 382 T C -0.895 173.915 174.700 0.183 0.000 0.988 382 T CA -0.439 61.702 62.100 0.070 0.000 0.957 382 T CB 0.805 69.701 68.868 0.047 0.000 0.930 382 T HN 1.020 nan 8.240 nan 0.000 0.443 383 F N -0.350 119.630 119.950 0.051 0.000 2.641 383 F HA 0.741 5.269 4.527 0.002 0.000 0.308 383 F C -0.865 174.933 175.800 -0.003 0.000 1.105 383 F CA -1.404 56.611 58.000 0.025 0.000 0.964 383 F CB 1.416 40.424 39.000 0.013 0.000 1.294 383 F HN 0.450 nan 8.300 nan 0.000 0.442 384 K N 1.300 121.805 120.400 0.175 0.000 2.109 384 K HA 0.790 5.112 4.320 0.002 0.000 0.243 384 K C -0.667 175.979 176.600 0.076 0.000 1.006 384 K CA -0.997 55.334 56.287 0.073 0.000 0.917 384 K CB 1.647 34.258 32.500 0.186 0.000 1.081 384 K HN 0.813 nan 8.250 nan 0.000 0.468 385 S N 0.196 115.827 115.700 -0.114 0.000 2.611 385 S HA 0.517 4.989 4.470 0.002 0.000 0.270 385 S C -1.947 172.537 174.600 -0.194 0.000 1.131 385 S CA -0.819 57.239 58.200 -0.236 0.000 0.826 385 S CB 0.775 63.767 63.200 -0.346 0.000 1.095 385 S HN 0.501 nan 8.310 nan 0.000 0.461 386 I N 2.482 122.971 120.570 -0.134 0.000 2.607 386 I HA 0.514 4.685 4.170 0.002 0.000 0.290 386 I C -1.150 174.927 176.117 -0.067 0.000 1.129 386 I CA -0.631 60.605 61.300 -0.108 0.000 1.042 386 I CB 1.946 39.878 38.000 -0.113 0.000 1.242 386 I HN 0.518 nan 8.210 nan 0.000 0.421 387 L N 5.024 126.167 121.223 -0.134 0.000 2.341 387 L HA 0.663 5.004 4.340 0.002 0.000 0.267 387 L C -1.309 175.427 176.870 -0.223 0.000 1.009 387 L CA -0.654 54.183 54.840 -0.006 0.000 0.819 387 L CB 2.139 44.281 42.059 0.139 0.000 1.323 387 L HN 0.359 nan 8.230 nan 0.000 0.425 388 F N 0.044 120.142 119.950 0.247 0.000 2.588 388 F HA 0.597 5.125 4.527 0.002 0.000 0.314 388 F C -0.326 175.552 175.800 0.129 0.000 1.069 388 F CA -0.940 57.158 58.000 0.164 0.000 0.931 388 F CB 2.209 41.268 39.000 0.098 0.000 1.260 388 F HN -0.089 nan 8.300 nan 0.000 0.465 389 V N 3.809 123.885 119.914 0.270 0.000 2.357 389 V HA 0.382 4.503 4.120 0.002 0.000 0.284 389 V C -2.193 174.001 176.094 0.166 0.000 1.018 389 V CA -1.968 60.466 62.300 0.223 0.000 0.841 389 V CB 1.191 33.135 31.823 0.202 0.000 0.991 389 V HN 0.452 nan 8.190 nan 0.000 0.437 390 P HA 0.147 nan 4.420 nan 0.000 0.272 390 P C 0.724 178.191 177.300 0.279 0.000 1.223 390 P CA -0.026 63.228 63.100 0.257 0.000 0.784 390 P CB 0.883 32.809 31.700 0.377 0.000 0.923 391 T N -0.866 113.798 114.554 0.184 0.000 2.867 391 T HA 0.001 4.352 4.350 0.002 0.000 0.268 391 T C 0.742 175.469 174.700 0.044 0.000 1.057 391 T CA 1.122 63.297 62.100 0.126 0.000 1.136 391 T CB -0.152 68.775 68.868 0.098 0.000 0.874 391 T HN 0.416 nan 8.240 nan 0.000 0.466 392 S N 0.454 116.171 115.700 0.028 0.000 2.538 392 S HA 0.679 5.150 4.470 0.002 0.000 0.288 392 S C -0.358 174.154 174.600 -0.148 0.000 1.108 392 S CA -1.102 57.022 58.200 -0.127 0.000 0.971 392 S CB 1.766 64.924 63.200 -0.071 0.000 1.041 392 S HN 0.487 nan 8.310 nan 0.000 0.483 393 A N 4.430 126.971 122.820 -0.464 0.000 2.537 393 A HA 0.384 4.705 4.320 0.002 0.000 0.260 393 A C -2.020 175.504 177.584 -0.099 0.000 1.082 393 A CA -0.757 51.065 52.037 -0.358 0.000 0.765 393 A CB -0.739 17.889 19.000 -0.621 0.000 1.019 393 A HN 0.527 nan 8.150 nan 0.000 0.507 394 P HA 0.440 nan 4.420 nan 0.000 0.264 394 P C 0.069 177.404 177.300 0.058 0.000 1.229 394 P CA 0.375 63.529 63.100 0.091 0.000 0.780 394 P CB 0.377 32.199 31.700 0.203 0.000 0.808 409 I N 3.239 123.927 120.570 0.197 0.000 2.312 409 I HA 0.213 4.384 4.170 0.002 0.000 0.290 409 I C -0.567 175.534 176.117 -0.027 0.000 1.008 409 I CA -0.440 60.907 61.300 0.079 0.000 1.226 409 I CB 1.139 39.182 38.000 0.072 0.000 1.371 409 I HN -0.067 nan 8.210 nan 0.000 0.468 410 K N 6.578 126.935 120.400 -0.072 0.000 2.316 410 K HA 0.311 4.632 4.320 0.002 0.000 0.289 410 K C -0.624 175.942 176.600 -0.057 0.000 1.070 410 K CA -0.572 55.698 56.287 -0.029 0.000 0.928 410 K CB 1.151 33.700 32.500 0.082 0.000 1.039 410 K HN 0.346 nan 8.250 nan 0.000 0.480 411 L N 4.060 125.143 121.223 -0.232 0.000 2.307 411 L HA 0.383 4.725 4.340 0.002 0.000 0.282 411 L C -1.394 175.331 176.870 -0.242 0.000 1.051 411 L CA -0.072 54.625 54.840 -0.238 0.000 0.804 411 L CB 0.417 42.249 42.059 -0.378 0.000 1.197 411 L HN 0.470 nan 8.230 nan 0.000 0.431 412 Y N 3.197 123.322 120.300 -0.292 0.000 2.524 412 Y HA 0.741 5.292 4.550 0.002 0.000 0.344 412 Y C -0.529 175.290 175.900 -0.136 0.000 1.012 412 Y CA -1.250 56.745 58.100 -0.176 0.000 1.068 412 Y CB 2.410 40.855 38.460 -0.025 0.000 1.249 412 Y HN 0.305 nan 8.280 nan 0.000 0.468 413 V N 2.423 122.370 119.914 0.055 0.000 2.483 413 V HA 0.354 4.475 4.120 0.002 0.000 0.297 413 V C -0.304 175.837 176.094 0.078 0.000 1.027 413 V CA -1.372 60.944 62.300 0.027 0.000 0.855 413 V CB 1.462 33.251 31.823 -0.058 0.000 0.995 413 V HN 0.786 nan 8.190 nan 0.000 0.424 414 R N 3.686 124.242 120.500 0.093 0.000 3.301 414 R HA -0.239 4.102 4.340 0.002 0.000 0.249 414 R C 0.751 177.133 176.300 0.137 0.000 0.964 414 R CA 0.742 56.901 56.100 0.098 0.000 0.653 414 R CB -1.312 29.025 30.300 0.061 0.000 1.043 414 R HN 0.822 nan 8.270 nan 0.000 0.454 415 R N -3.631 117.005 120.500 0.227 0.000 3.963 415 R HA -0.176 4.166 4.340 0.002 0.000 0.394 415 R C -0.606 175.922 176.300 0.380 0.000 1.131 415 R CA 1.262 57.554 56.100 0.321 0.000 1.059 415 R CB -1.486 28.911 30.300 0.161 0.000 1.614 415 R HN 0.153 nan 8.270 nan 0.000 0.546 416 V N 1.770 121.848 119.914 0.274 0.000 2.370 416 V HA 0.314 4.436 4.120 0.002 0.000 0.283 416 V C 0.297 176.387 176.094 -0.007 0.000 1.023 416 V CA -0.707 61.687 62.300 0.157 0.000 0.857 416 V CB 1.076 32.944 31.823 0.075 0.000 0.985 416 V HN 0.151 nan 8.190 nan 0.000 0.443 417 F N 5.796 125.560 119.950 -0.310 0.000 2.607 417 F HA 0.173 4.702 4.527 0.002 0.000 0.374 417 F C 0.822 176.373 175.800 -0.415 0.000 1.104 417 F CA 0.332 57.887 58.000 -0.742 0.000 1.296 417 F CB 0.548 39.184 39.000 -0.605 0.000 1.085 417 F HN 0.327 nan 8.300 nan 0.000 0.584 418 I N 2.391 122.110 120.570 -1.418 0.000 3.570 418 I HA 0.155 4.326 4.170 0.002 0.000 0.270 418 I C 0.778 176.149 176.117 -1.244 0.000 1.162 418 I CA 0.850 61.541 61.300 -1.016 0.000 1.413 418 I CB -0.385 37.208 38.000 -0.680 0.000 1.437 418 I HN 0.661 nan 8.210 nan 0.000 0.457 419 T N 0.137 113.764 114.554 -1.546 0.000 2.677 419 T HA 0.350 4.701 4.350 0.002 0.000 0.305 419 T C -1.586 172.766 174.700 -0.581 0.000 1.569 419 T CA 0.001 61.555 62.100 -0.909 0.000 0.984 419 T CB 1.470 69.851 68.868 -0.813 0.000 1.629 419 T HN 0.233 nan 8.240 nan 0.000 0.494 420 D N -0.898 119.356 120.400 -0.244 0.000 2.475 420 D HA 0.200 4.842 4.640 0.002 0.000 0.306 420 D C 0.175 176.386 176.300 -0.148 0.000 1.304 420 D CA -0.180 53.740 54.000 -0.134 0.000 0.862 420 D CB -0.055 40.740 40.800 -0.008 0.000 1.306 420 D HN 0.360 nan 8.370 nan 0.000 0.494 421 D N 0.162 120.481 120.400 -0.133 0.000 2.352 421 D HA 0.078 4.720 4.640 0.002 0.000 0.232 421 D C -0.339 175.895 176.300 -0.110 0.000 1.055 421 D CA 0.122 54.018 54.000 -0.173 0.000 0.891 421 D CB -0.325 40.452 40.800 -0.039 0.000 0.897 421 D HN 0.348 nan 8.370 nan 0.000 0.529 422 F N 0.631 120.384 119.950 -0.327 0.000 2.438 422 F HA 0.080 4.608 4.527 0.002 0.000 0.360 422 F C 1.691 177.370 175.800 -0.202 0.000 1.118 422 F CA -0.497 57.370 58.000 -0.222 0.000 1.164 422 F CB 0.785 39.693 39.000 -0.154 0.000 1.131 422 F HN 0.024 nan 8.300 nan 0.000 0.527 423 H N 1.731 120.845 119.070 0.072 0.000 2.557 423 H HA -0.036 4.521 4.556 0.002 0.000 0.281 423 H C 1.482 176.817 175.328 0.010 0.000 0.990 423 H CA 0.801 56.881 56.048 0.053 0.000 1.278 423 H CB 0.051 29.836 29.762 0.039 0.000 1.451 423 H HN 0.585 nan 8.280 nan 0.000 0.516 424 D N 0.273 120.715 120.400 0.070 0.000 2.371 424 D HA -0.094 4.547 4.640 0.002 0.000 0.234 424 D C 1.734 178.040 176.300 0.010 0.000 1.049 424 D CA 0.092 54.098 54.000 0.010 0.000 0.907 424 D CB -0.147 40.623 40.800 -0.050 0.000 0.891 424 D HN 0.085 nan 8.370 nan 0.000 0.531 425 M N -0.048 119.583 119.600 0.051 0.000 2.115 425 M HA -0.059 4.422 4.480 0.002 0.000 0.258 425 M C 1.066 177.366 176.300 -0.001 0.000 1.071 425 M CA 1.291 56.617 55.300 0.043 0.000 1.100 425 M CB -0.501 32.140 32.600 0.070 0.000 1.292 425 M HN 0.154 nan 8.290 nan 0.000 0.415 426 M N -0.057 119.533 119.600 -0.017 0.000 2.654 426 M HA 0.389 4.870 4.480 0.002 0.000 0.310 426 M C -2.067 174.168 176.300 -0.109 0.000 1.211 426 M CA -2.215 53.029 55.300 -0.092 0.000 0.947 426 M CB 0.368 32.875 32.600 -0.155 0.000 1.647 426 M HN -0.063 nan 8.290 nan 0.000 0.481 427 P HA 0.189 nan 4.420 nan 0.000 0.275 427 P C 0.176 177.357 177.300 -0.198 0.000 1.266 427 P CA -0.171 62.832 63.100 -0.162 0.000 0.793 427 P CB 1.075 32.652 31.700 -0.204 0.000 1.074 428 K N 0.553 120.912 120.400 -0.068 0.000 2.002 428 K HA -0.202 4.119 4.320 0.002 0.000 0.209 428 K C 2.222 178.803 176.600 -0.030 0.000 1.048 428 K CA 1.708 57.982 56.287 -0.023 0.000 0.930 428 K CB -1.035 31.495 32.500 0.050 0.000 0.714 428 K HN 0.525 nan 8.250 nan 0.000 0.438 429 Y N -0.409 119.895 120.300 0.006 0.000 2.569 429 Y HA 0.053 4.605 4.550 0.002 0.000 0.293 429 Y C 0.738 176.628 175.900 -0.016 0.000 1.144 429 Y CA 0.522 58.649 58.100 0.046 0.000 1.321 429 Y CB -0.172 38.336 38.460 0.079 0.000 0.982 429 Y HN -0.028 nan 8.280 nan 0.000 0.558 430 L N 1.905 122.724 121.223 -0.673 0.000 3.110 430 L HA 0.163 4.504 4.340 0.002 0.000 0.266 430 L C 1.102 177.492 176.870 -0.799 0.000 1.257 430 L CA -0.129 54.164 54.840 -0.911 0.000 1.038 430 L CB -0.201 41.337 42.059 -0.868 0.000 1.395 430 L HN 0.293 nan 8.230 nan 0.000 0.566 431 N N 0.985 119.398 118.700 -0.478 0.000 2.289 431 N HA -0.271 4.470 4.740 0.002 0.000 0.184 431 N C 1.564 176.778 175.510 -0.493 0.000 1.016 431 N CA 1.427 54.278 53.050 -0.332 0.000 0.872 431 N CB -0.769 37.641 38.487 -0.128 0.000 0.973 431 N HN 0.515 nan 8.380 nan 0.000 0.433 432 F N 0.100 119.892 119.950 -0.263 0.000 2.408 432 F HA 0.206 4.735 4.527 0.002 0.000 0.300 432 F C 0.489 176.143 175.800 -0.244 0.000 1.090 432 F CA -0.395 57.438 58.000 -0.279 0.000 1.427 432 F CB -0.923 38.066 39.000 -0.020 0.000 1.070 432 F HN -0.225 nan 8.300 nan 0.000 0.549 433 V N 2.354 122.018 119.914 -0.417 0.000 2.637 433 V HA 0.119 4.241 4.120 0.002 0.000 0.296 433 V C 0.090 176.238 176.094 0.091 0.000 1.046 433 V CA -0.555 61.685 62.300 -0.099 0.000 1.066 433 V CB 0.759 32.460 31.823 -0.204 0.000 0.968 433 V HN 0.250 nan 8.190 nan 0.000 0.483 434 K N 2.440 123.043 120.400 0.338 0.000 2.340 434 K HA 0.877 5.198 4.320 0.002 0.000 0.244 434 K C 0.111 177.100 176.600 0.648 0.000 0.973 434 K CA -0.276 56.326 56.287 0.524 0.000 0.828 434 K CB 2.359 35.285 32.500 0.711 0.000 1.226 434 K HN 1.018 nan 8.250 nan 0.000 0.437 435 G N -0.370 108.761 108.800 0.552 0.000 2.362 435 G HA2 0.178 4.140 3.960 0.002 0.000 0.288 435 G HA3 0.178 4.140 3.960 0.002 0.000 0.288 435 G C -1.623 173.346 174.900 0.116 0.000 1.305 435 G CA -0.458 44.986 45.100 0.574 0.000 0.910 435 G HN 0.637 nan 8.290 nan 0.000 0.518 436 V N -2.165 117.772 119.914 0.039 0.000 2.630 436 V HA 0.923 5.044 4.120 0.002 0.000 0.305 436 V C -0.251 175.657 176.094 -0.310 0.000 1.046 436 V CA -0.967 61.158 62.300 -0.291 0.000 0.934 436 V CB 1.590 32.924 31.823 -0.815 0.000 1.003 436 V HN 1.264 nan 8.190 nan 0.000 0.451 437 V N 3.260 122.981 119.914 -0.321 0.000 2.577 437 V HA 0.528 4.649 4.120 0.002 0.000 0.303 437 V C -1.067 174.874 176.094 -0.254 0.000 1.042 437 V CA -0.131 62.002 62.300 -0.279 0.000 0.872 437 V CB 1.660 33.295 31.823 -0.314 0.000 0.998 437 V HN 1.069 nan 8.190 nan 0.000 0.423 438 D N 3.071 123.383 120.400 -0.148 0.000 2.412 438 D HA 0.239 4.881 4.640 0.002 0.000 0.276 438 D C 0.038 176.412 176.300 0.123 0.000 1.196 438 D CA 0.101 54.090 54.000 -0.020 0.000 0.905 438 D CB 1.501 42.309 40.800 0.013 0.000 1.081 438 D HN 0.459 nan 8.370 nan 0.000 0.502 439 S N 1.432 117.179 115.700 0.078 0.000 2.579 439 S HA 0.121 4.592 4.470 0.002 0.000 0.275 439 S C 0.779 175.443 174.600 0.107 0.000 1.345 439 S CA -0.219 58.055 58.200 0.123 0.000 1.031 439 S CB 0.593 63.815 63.200 0.036 0.000 0.892 439 S HN 0.474 nan 8.310 nan 0.000 0.529 440 D N 1.572 122.038 120.400 0.111 0.000 2.503 440 D HA 0.160 4.801 4.640 0.002 0.000 0.218 440 D C -0.122 176.213 176.300 0.059 0.000 1.183 440 D CA -0.199 53.847 54.000 0.077 0.000 0.827 440 D CB 0.126 40.972 40.800 0.077 0.000 1.034 440 D HN 0.384 nan 8.370 nan 0.000 0.510 441 D N 0.519 120.959 120.400 0.065 0.000 2.379 441 D HA 0.191 4.832 4.640 0.002 0.000 0.218 441 D C 1.047 177.354 176.300 0.013 0.000 1.006 441 D CA 0.020 54.053 54.000 0.056 0.000 0.893 441 D CB 1.048 41.903 40.800 0.092 0.000 1.019 441 D HN 0.173 nan 8.370 nan 0.000 0.503 442 L N 2.716 123.921 121.223 -0.031 0.000 2.483 442 L HA 0.134 4.476 4.340 0.002 0.000 0.275 442 L C -1.873 174.904 176.870 -0.155 0.000 1.220 442 L CA -1.285 53.463 54.840 -0.154 0.000 0.833 442 L CB -0.011 41.951 42.059 -0.162 0.000 1.102 442 L HN -0.095 nan 8.230 nan 0.000 0.490 443 P HA -0.037 nan 4.420 nan 0.000 0.264 443 P C 0.338 177.573 177.300 -0.107 0.000 1.229 443 P CA -0.132 62.885 63.100 -0.139 0.000 0.780 443 P CB 0.931 32.548 31.700 -0.138 0.000 0.808 444 L N 4.823 126.008 121.223 -0.064 0.000 2.005 444 L HA -0.007 4.334 4.340 0.002 0.000 0.207 444 L C 0.934 177.776 176.870 -0.048 0.000 1.072 444 L CA 1.797 56.604 54.840 -0.054 0.000 0.744 444 L CB -0.787 41.257 42.059 -0.024 0.000 0.895 444 L HN 0.196 nan 8.230 nan 0.000 0.433 445 N N 0.938 119.620 118.700 -0.028 0.000 3.303 445 N HA 0.334 5.075 4.740 0.002 0.000 0.304 445 N C -0.058 175.443 175.510 -0.015 0.000 1.302 445 N CA 0.657 53.696 53.050 -0.018 0.000 1.213 445 N CB 0.216 38.699 38.487 -0.006 0.000 1.481 445 N HN 0.383 nan 8.380 nan 0.000 0.546 446 V N -1.041 118.859 119.914 -0.024 0.000 3.155 446 V HA 0.568 4.689 4.120 0.002 0.000 0.313 446 V C 0.483 176.571 176.094 -0.010 0.000 1.162 446 V CA -1.064 61.231 62.300 -0.009 0.000 1.048 446 V CB 1.781 33.602 31.823 -0.003 0.000 1.092 446 V HN 0.228 nan 8.190 nan 0.000 0.447 447 S N -0.412 115.292 115.700 0.007 0.000 2.593 447 S HA 0.310 4.781 4.470 0.002 0.000 0.269 447 S C 1.182 175.800 174.600 0.030 0.000 1.334 447 S CA 0.044 58.251 58.200 0.012 0.000 1.015 447 S CB 0.863 64.074 63.200 0.019 0.000 0.912 447 S HN 0.705 nan 8.310 nan 0.000 0.541 448 R N 1.997 122.520 120.500 0.038 0.000 2.148 448 R HA 0.050 4.391 4.340 0.002 0.000 0.227 448 R C 2.577 178.976 176.300 0.166 0.000 1.103 448 R CA 1.844 58.015 56.100 0.119 0.000 0.983 448 R CB -1.015 29.347 30.300 0.102 0.000 0.874 448 R HN 0.864 nan 8.270 nan 0.000 0.451 449 E N -0.227 120.018 120.200 0.076 0.000 2.031 449 E HA -0.166 4.186 4.350 0.002 0.000 0.193 449 E C 1.964 178.587 176.600 0.039 0.000 0.994 449 E CA 1.926 58.346 56.400 0.035 0.000 0.800 449 E CB -1.304 28.407 29.700 0.018 0.000 0.752 449 E HN 0.448 nan 8.360 nan 0.000 0.447 450 T N 0.727 115.314 114.554 0.054 0.000 2.684 450 T HA -0.132 4.220 4.350 0.002 0.000 0.267 450 T C 2.067 176.836 174.700 0.116 0.000 1.036 450 T CA 1.421 63.564 62.100 0.072 0.000 1.148 450 T CB -0.420 68.488 68.868 0.066 0.000 0.863 450 T HN 0.259 nan 8.240 nan 0.000 0.436 451 L N 0.942 122.238 121.223 0.122 0.000 2.079 451 L HA -0.076 4.265 4.340 0.002 0.000 0.210 451 L C 2.564 179.571 176.870 0.228 0.000 1.081 451 L CA 1.768 56.699 54.840 0.151 0.000 0.752 451 L CB -0.613 41.516 42.059 0.117 0.000 0.896 451 L HN 0.244 nan 8.230 nan 0.000 0.433 452 Q N -1.535 118.347 119.800 0.137 0.000 2.172 452 Q HA -0.159 4.183 4.340 0.002 0.000 0.200 452 Q C 1.427 177.365 176.000 -0.104 0.000 0.964 452 Q CA 0.968 56.651 55.803 -0.201 0.000 0.855 452 Q CB 0.158 28.476 28.738 -0.700 0.000 0.918 452 Q HN 0.485 nan 8.270 nan 0.000 0.444 453 Q N -0.457 119.330 119.800 -0.021 0.000 2.320 453 Q HA 0.030 4.372 4.340 0.002 0.000 0.201 453 Q C -0.351 175.668 176.000 0.032 0.000 0.910 453 Q CA 0.185 55.980 55.803 -0.012 0.000 0.946 453 Q CB 0.143 28.868 28.738 -0.023 0.000 1.062 453 Q HN 0.371 nan 8.270 nan 0.000 0.503 454 H N 0.951 120.019 119.070 -0.003 0.000 2.848 454 H HA 0.049 4.607 4.556 0.002 0.000 0.341 454 H C 1.351 176.686 175.328 0.011 0.000 1.060 454 H CA 1.062 57.117 56.048 0.013 0.000 1.444 454 H CB 0.996 30.777 29.762 0.031 0.000 1.446 454 H HN 0.144 nan 8.280 nan 0.000 0.583 455 K N 5.447 125.713 120.400 -0.223 0.000 2.103 455 K HA -0.102 4.220 4.320 0.002 0.000 0.207 455 K C 2.409 179.033 176.600 0.041 0.000 1.048 455 K CA 1.370 57.604 56.287 -0.089 0.000 0.930 455 K CB -0.706 31.709 32.500 -0.141 0.000 0.716 455 K HN 0.713 nan 8.250 nan 0.000 0.444 456 L N 0.148 121.475 121.223 0.173 0.000 2.261 456 L HA -0.110 4.232 4.340 0.002 0.000 0.216 456 L C 2.658 179.615 176.870 0.145 0.000 1.114 456 L CA 0.773 55.736 54.840 0.204 0.000 0.777 456 L CB -0.313 41.923 42.059 0.295 0.000 0.910 456 L HN 0.343 nan 8.230 nan 0.000 0.440 457 L N -0.377 120.931 121.223 0.143 0.000 2.056 457 L HA -0.232 4.110 4.340 0.002 0.000 0.207 457 L C 2.555 179.454 176.870 0.049 0.000 1.078 457 L CA 1.454 56.342 54.840 0.079 0.000 0.749 457 L CB -0.302 41.811 42.059 0.091 0.000 0.901 457 L HN 0.246 nan 8.230 nan 0.000 0.433 458 K N -0.701 119.727 120.400 0.047 0.000 2.147 458 K HA -0.126 4.196 4.320 0.002 0.000 0.205 458 K C 1.919 178.548 176.600 0.048 0.000 1.049 458 K CA 1.030 57.337 56.287 0.035 0.000 0.936 458 K CB -0.132 32.383 32.500 0.025 0.000 0.722 458 K HN 0.153 nan 8.250 nan 0.000 0.446 459 V N 1.621 121.575 119.914 0.067 0.000 2.307 459 V HA -0.215 3.906 4.120 0.002 0.000 0.245 459 V C 2.151 178.321 176.094 0.127 0.000 1.045 459 V CA 1.540 63.894 62.300 0.091 0.000 1.024 459 V CB -0.384 31.503 31.823 0.106 0.000 0.651 459 V HN 0.249 nan 8.190 nan 0.000 0.449 460 I N 0.064 120.701 120.570 0.112 0.000 2.286 460 I HA -0.272 3.899 4.170 0.002 0.000 0.248 460 I C 2.729 178.867 176.117 0.035 0.000 1.115 460 I CA 1.797 63.136 61.300 0.066 0.000 1.392 460 I CB -0.374 37.514 38.000 -0.186 0.000 1.065 460 I HN 0.281 nan 8.210 nan 0.000 0.418 461 R N 1.643 122.157 120.500 0.024 0.000 2.082 461 R HA -0.218 4.123 4.340 0.002 0.000 0.234 461 R C 2.266 178.594 176.300 0.046 0.000 1.136 461 R CA 1.795 57.907 56.100 0.020 0.000 0.935 461 R CB -0.196 30.111 30.300 0.011 0.000 0.842 461 R HN 0.146 nan 8.270 nan 0.000 0.430 462 K N 0.085 120.518 120.400 0.054 0.000 2.059 462 K HA -0.229 4.092 4.320 0.002 0.000 0.212 462 K C 2.594 179.232 176.600 0.063 0.000 1.050 462 K CA 2.631 58.946 56.287 0.046 0.000 0.927 462 K CB -0.269 32.255 32.500 0.041 0.000 0.714 462 K HN 0.338 nan 8.250 nan 0.000 0.447 463 K N 1.335 121.812 120.400 0.127 0.000 2.057 463 K HA -0.108 4.214 4.320 0.002 0.000 0.207 463 K C 2.004 178.687 176.600 0.138 0.000 1.049 463 K CA 1.669 58.047 56.287 0.151 0.000 0.931 463 K CB -1.018 31.676 32.500 0.324 0.000 0.714 463 K HN 0.130 nan 8.250 nan 0.000 0.440 464 L N 0.431 121.782 121.223 0.213 0.000 2.017 464 L HA -0.160 4.181 4.340 0.002 0.000 0.208 464 L C 2.644 179.549 176.870 0.059 0.000 1.073 464 L CA 1.061 56.020 54.840 0.199 0.000 0.745 464 L CB -0.551 41.597 42.059 0.148 0.000 0.894 464 L HN 0.219 nan 8.230 nan 0.000 0.432 465 V N 0.266 120.190 119.914 0.016 0.000 2.332 465 V HA -0.341 3.780 4.120 0.002 0.000 0.248 465 V C 3.250 179.334 176.094 -0.016 0.000 1.055 465 V CA 2.496 64.785 62.300 -0.019 0.000 1.038 465 V CB -1.295 30.519 31.823 -0.014 0.000 0.651 465 V HN 0.559 nan 8.190 nan 0.000 0.450 466 R N 0.423 120.905 120.500 -0.030 0.000 2.083 466 R HA -0.177 4.165 4.340 0.002 0.000 0.237 466 R C 2.151 178.375 176.300 -0.127 0.000 1.137 466 R CA 1.801 57.862 56.100 -0.065 0.000 0.951 466 R CB -0.965 29.289 30.300 -0.076 0.000 0.851 466 R HN 0.464 nan 8.270 nan 0.000 0.434 467 K N 0.219 120.490 120.400 -0.214 0.000 2.365 467 K HA -0.001 4.321 4.320 0.002 0.000 0.199 467 K C 2.074 178.587 176.600 -0.144 0.000 1.045 467 K CA 1.561 57.641 56.287 -0.345 0.000 0.962 467 K CB -0.270 31.663 32.500 -0.944 0.000 0.759 467 K HN 0.525 nan 8.250 nan 0.000 0.469 468 T N 1.917 116.439 114.554 -0.053 0.000 2.732 468 T HA 0.006 4.357 4.350 0.002 0.000 0.261 468 T C 1.931 176.626 174.700 -0.008 0.000 1.040 468 T CA 0.803 62.900 62.100 -0.005 0.000 1.145 468 T CB -0.127 68.734 68.868 -0.013 0.000 0.866 468 T HN 0.091 nan 8.240 nan 0.000 0.427 469 L N 0.969 122.190 121.223 -0.002 0.000 2.353 469 L HA -0.074 4.267 4.340 0.002 0.000 0.220 469 L C 2.163 179.005 176.870 -0.048 0.000 1.133 469 L CA 0.745 55.592 54.840 0.011 0.000 0.798 469 L CB -0.527 41.558 42.059 0.044 0.000 0.922 469 L HN 0.143 nan 8.230 nan 0.000 0.445 470 D N -0.079 120.273 120.400 -0.080 0.000 2.091 470 D HA -0.192 4.449 4.640 0.002 0.000 0.199 470 D C 2.165 178.399 176.300 -0.110 0.000 0.980 470 D CA 1.150 55.085 54.000 -0.108 0.000 0.831 470 D CB -0.088 40.625 40.800 -0.145 0.000 0.987 470 D HN 0.233 nan 8.370 nan 0.000 0.460 471 M N 0.109 119.651 119.600 -0.097 0.000 2.149 471 M HA -0.154 4.328 4.480 0.002 0.000 0.261 471 M C 1.819 178.049 176.300 -0.116 0.000 1.064 471 M CA 1.421 56.662 55.300 -0.098 0.000 1.102 471 M CB -0.051 32.514 32.600 -0.058 0.000 1.369 471 M HN -0.038 nan 8.290 nan 0.000 0.408 472 I N 0.190 120.691 120.570 -0.115 0.000 2.252 472 I HA -0.294 3.878 4.170 0.002 0.000 0.245 472 I C 2.542 178.514 176.117 -0.242 0.000 1.102 472 I CA 1.325 62.498 61.300 -0.211 0.000 1.385 472 I CB -0.541 37.349 38.000 -0.183 0.000 1.064 472 I HN 0.403 nan 8.210 nan 0.000 0.414 473 K N 1.299 121.581 120.400 -0.196 0.000 2.032 473 K HA -0.202 4.119 4.320 0.002 0.000 0.209 473 K C 1.871 178.348 176.600 -0.205 0.000 1.048 473 K CA 1.340 57.493 56.287 -0.224 0.000 0.927 473 K CB 0.066 32.471 32.500 -0.159 0.000 0.712 473 K HN 0.020 nan 8.250 nan 0.000 0.441 474 K N 0.946 121.251 120.400 -0.159 0.000 2.585 474 K HA -0.029 4.292 4.320 0.002 0.000 0.194 474 K C 0.421 176.948 176.600 -0.122 0.000 1.037 474 K CA 0.478 56.683 56.287 -0.136 0.000 0.964 474 K CB -0.432 31.988 32.500 -0.134 0.000 0.787 474 K HN 0.304 nan 8.250 nan 0.000 0.488 475 I N 1.639 122.134 120.570 -0.124 0.000 2.556 475 I HA -0.030 4.141 4.170 0.002 0.000 0.284 475 I C 0.603 176.702 176.117 -0.030 0.000 1.114 475 I CA -0.436 60.832 61.300 -0.053 0.000 1.418 475 I CB 0.816 38.823 38.000 0.011 0.000 1.394 475 I HN -0.016 nan 8.210 nan 0.000 0.552 476 A N 5.556 128.377 122.820 0.000 0.000 2.587 476 A HA -0.060 4.261 4.320 0.002 0.000 0.235 476 A C 1.165 178.775 177.584 0.042 0.000 1.044 476 A CA -0.102 51.941 52.037 0.010 0.000 0.754 476 A CB -0.015 18.998 19.000 0.022 0.000 0.968 476 A HN 0.840 nan 8.150 nan 0.000 0.509 477 D N 1.747 122.155 120.400 0.014 0.000 2.133 477 D HA -0.169 4.472 4.640 0.002 0.000 0.195 477 D C 1.643 177.993 176.300 0.083 0.000 0.997 477 D CA 2.026 56.040 54.000 0.024 0.000 0.840 477 D CB -0.003 40.790 40.800 -0.012 0.000 0.947 477 D HN 0.837 nan 8.370 nan 0.000 0.452 478 E N 0.529 120.768 120.200 0.065 0.000 2.028 478 E HA -0.154 4.197 4.350 0.002 0.000 0.191 478 E C 2.080 178.741 176.600 0.101 0.000 0.988 478 E CA 0.661 57.104 56.400 0.070 0.000 0.799 478 E CB 0.002 29.731 29.700 0.048 0.000 0.755 478 E HN 0.122 nan 8.360 nan 0.000 0.447 479 K N 0.050 120.512 120.400 0.104 0.000 2.211 479 K HA -0.234 4.087 4.320 0.002 0.000 0.204 479 K C 2.058 178.767 176.600 0.182 0.000 1.047 479 K CA 1.235 57.596 56.287 0.122 0.000 0.935 479 K CB -0.171 32.393 32.500 0.106 0.000 0.728 479 K HN 0.135 nan 8.250 nan 0.000 0.452 480 Y N 1.522 121.870 120.300 0.082 0.000 2.133 480 Y HA -0.186 4.366 4.550 0.002 0.000 0.287 480 Y C 1.767 177.795 175.900 0.213 0.000 1.134 480 Y CA 1.907 60.085 58.100 0.131 0.000 1.133 480 Y CB -0.193 38.276 38.460 0.014 0.000 0.987 480 Y HN 0.171 nan 8.280 nan 0.000 0.502 481 N N 0.393 119.210 118.700 0.196 0.000 2.188 481 N HA -0.142 4.600 4.740 0.002 0.000 0.184 481 N C 1.203 176.777 175.510 0.107 0.000 1.018 481 N CA 1.614 54.728 53.050 0.107 0.000 0.858 481 N CB -0.368 38.170 38.487 0.085 0.000 0.989 481 N HN 0.470 nan 8.380 nan 0.000 0.426 482 D N -0.685 119.772 120.400 0.095 0.000 2.162 482 D HA 0.033 4.675 4.640 0.002 0.000 0.205 482 D C 1.537 177.871 176.300 0.057 0.000 0.964 482 D CA 1.074 55.118 54.000 0.073 0.000 0.847 482 D CB -0.081 40.757 40.800 0.063 0.000 0.988 482 D HN 0.202 nan 8.370 nan 0.000 0.480 483 T N 0.016 114.614 114.554 0.073 0.000 3.252 483 T HA 0.041 4.392 4.350 0.002 0.000 0.233 483 T C 1.666 176.389 174.700 0.038 0.000 0.975 483 T CA -0.165 61.966 62.100 0.051 0.000 1.318 483 T CB -0.731 68.189 68.868 0.086 0.000 1.014 483 T HN -0.011 nan 8.240 nan 0.000 0.418 484 F N 1.229 121.160 119.950 -0.031 0.000 2.043 484 F HA -0.200 4.328 4.527 0.002 0.000 0.297 484 F C 2.336 178.079 175.800 -0.095 0.000 1.118 484 F CA 1.824 59.814 58.000 -0.016 0.000 1.202 484 F CB -0.310 38.654 39.000 -0.060 0.000 0.965 484 F HN 0.307 nan 8.300 nan 0.000 0.482 485 W N 1.809 122.962 121.300 -0.245 0.000 2.342 485 W HA -0.279 4.382 4.660 0.002 0.000 0.297 485 W C 2.390 178.744 176.519 -0.275 0.000 1.213 485 W CA 1.916 59.084 57.345 -0.295 0.000 1.251 485 W CB -0.423 28.867 29.460 -0.282 0.000 1.136 485 W HN 0.172 nan 8.180 nan 0.000 0.526 486 K N 0.338 120.618 120.400 -0.201 0.000 2.057 486 K HA -0.217 4.104 4.320 0.002 0.000 0.207 486 K C 1.918 178.238 176.600 -0.467 0.000 1.049 486 K CA 1.813 57.933 56.287 -0.278 0.000 0.931 486 K CB -0.116 32.300 32.500 -0.141 0.000 0.714 486 K HN -0.056 nan 8.250 nan 0.000 0.440 487 E N -0.069 119.767 120.200 -0.607 0.000 2.008 487 E HA -0.123 4.229 4.350 0.002 0.000 0.191 487 E C 1.694 177.623 176.600 -1.119 0.000 0.986 487 E CA 1.383 57.204 56.400 -0.964 0.000 0.807 487 E CB -0.177 28.672 29.700 -1.418 0.000 0.766 487 E HN 0.378 nan 8.360 nan 0.000 0.450 488 F N 0.057 119.457 119.950 -0.916 0.000 2.653 488 F HA 0.319 4.847 4.527 0.002 0.000 0.304 488 F C 2.001 177.326 175.800 -0.792 0.000 1.092 488 F CA 0.009 57.446 58.000 -0.938 0.000 1.279 488 F CB -0.035 38.113 39.000 -1.420 0.000 1.044 488 F HN 0.035 nan 8.300 nan 0.000 0.564 489 G N 0.791 109.016 108.800 -0.959 0.000 2.556 489 G HA2 -0.338 3.624 3.960 0.002 0.000 0.220 489 G HA3 -0.338 3.624 3.960 0.002 0.000 0.220 489 G C 1.689 176.066 174.900 -0.871 0.000 1.156 489 G CA 2.039 46.102 45.100 -1.727 0.000 0.766 489 G HN 0.311 nan 8.290 nan 0.000 0.583 490 T N 1.234 115.478 114.554 -0.517 0.000 2.788 490 T HA -0.140 4.211 4.350 0.002 0.000 0.268 490 T C 2.257 176.917 174.700 -0.065 0.000 1.044 490 T CA 1.471 63.434 62.100 -0.228 0.000 1.139 490 T CB -0.372 68.394 68.868 -0.169 0.000 0.867 490 T HN 0.424 nan 8.240 nan 0.000 0.454 491 N N 1.464 120.171 118.700 0.012 0.000 2.043 491 N HA -0.072 4.669 4.740 0.002 0.000 0.193 491 N C 1.712 177.372 175.510 0.249 0.000 1.037 491 N CA 1.035 54.231 53.050 0.244 0.000 0.851 491 N CB -0.451 38.331 38.487 0.491 0.000 1.027 491 N HN 0.194 nan 8.380 nan 0.000 0.422 492 I N 1.362 122.076 120.570 0.240 0.000 2.118 492 I HA -0.258 3.913 4.170 0.002 0.000 0.241 492 I C 1.874 178.052 176.117 0.102 0.000 1.070 492 I CA 1.469 62.923 61.300 0.255 0.000 1.327 492 I CB -1.012 37.282 38.000 0.491 0.000 1.034 492 I HN 0.221 nan 8.210 nan 0.000 0.405 493 K N 0.291 120.750 120.400 0.100 0.000 2.152 493 K HA -0.148 4.173 4.320 0.002 0.000 0.206 493 K C 2.190 178.795 176.600 0.008 0.000 1.048 493 K CA 1.093 57.427 56.287 0.079 0.000 0.933 493 K CB -0.185 32.368 32.500 0.090 0.000 0.721 493 K HN 0.299 nan 8.250 nan 0.000 0.447 494 L N -0.275 120.941 121.223 -0.012 0.000 2.109 494 L HA -0.075 4.267 4.340 0.002 0.000 0.207 494 L C 2.480 179.223 176.870 -0.213 0.000 1.086 494 L CA 0.958 55.779 54.840 -0.032 0.000 0.760 494 L CB -0.648 41.450 42.059 0.065 0.000 0.910 494 L HN 0.330 nan 8.230 nan 0.000 0.437 495 G N -0.157 108.309 108.800 -0.557 0.000 2.491 495 G HA2 -0.250 3.711 3.960 0.002 0.000 0.218 495 G HA3 -0.250 3.711 3.960 0.002 0.000 0.218 495 G C 1.527 176.098 174.900 -0.549 0.000 1.180 495 G CA 1.034 45.297 45.100 -1.395 0.000 0.774 495 G HN 0.202 nan 8.290 nan 0.000 0.562 496 V N 0.967 120.732 119.914 -0.247 0.000 2.660 496 V HA -0.184 3.938 4.120 0.002 0.000 0.257 496 V C 2.621 178.691 176.094 -0.040 0.000 1.088 496 V CA 1.606 63.858 62.300 -0.080 0.000 1.106 496 V CB -0.357 31.460 31.823 -0.010 0.000 0.686 496 V HN 0.436 nan 8.190 nan 0.000 0.481 497 I N -0.946 119.589 120.570 -0.058 0.000 2.556 497 I HA -0.060 4.111 4.170 0.002 0.000 0.251 497 I C 2.425 178.554 176.117 0.020 0.000 1.105 497 I CA 0.935 62.233 61.300 -0.003 0.000 1.436 497 I CB -0.251 37.755 38.000 0.010 0.000 1.139 497 I HN 0.234 nan 8.210 nan 0.000 0.438 498 E N 0.419 120.623 120.200 0.008 0.000 2.008 498 E HA -0.166 4.186 4.350 0.002 0.000 0.191 498 E C 0.570 177.274 176.600 0.173 0.000 0.986 498 E CA 0.766 57.226 56.400 0.099 0.000 0.807 498 E CB 0.057 29.868 29.700 0.185 0.000 0.766 498 E HN 0.189 nan 8.360 nan 0.000 0.450 499 D N 0.477 120.951 120.400 0.123 0.000 2.402 499 D HA -0.032 4.609 4.640 0.002 0.000 0.235 499 D C 0.852 177.223 176.300 0.119 0.000 1.226 499 D CA -0.004 54.094 54.000 0.163 0.000 0.918 499 D CB 0.276 41.197 40.800 0.201 0.000 1.043 499 D HN 0.328 nan 8.370 nan 0.000 0.506 500 H N 1.196 120.293 119.070 0.045 0.000 2.428 500 H HA -0.072 4.485 4.556 0.002 0.000 0.296 500 H C 1.311 176.663 175.328 0.040 0.000 1.062 500 H CA 0.876 56.946 56.048 0.036 0.000 1.350 500 H CB -0.480 29.302 29.762 0.033 0.000 1.403 500 H HN 0.253 nan 8.280 nan 0.000 0.533 501 S N 0.412 115.864 115.700 -0.414 0.000 2.515 501 S HA -0.017 4.455 4.470 0.002 0.000 0.231 501 S C 1.176 175.724 174.600 -0.086 0.000 0.987 501 S CA 0.538 58.584 58.200 -0.257 0.000 0.936 501 S CB 0.031 63.042 63.200 -0.316 0.000 0.766 501 S HN 0.375 nan 8.310 nan 0.000 0.528 502 N N 0.633 119.314 118.700 -0.032 0.000 2.159 502 N HA 0.227 4.968 4.740 0.002 0.000 0.217 502 N C 1.206 176.738 175.510 0.036 0.000 1.223 502 N CA -0.090 52.971 53.050 0.018 0.000 0.896 502 N CB 0.073 38.597 38.487 0.061 0.000 1.064 502 N HN 0.377 nan 8.380 nan 0.000 0.518 503 R N 0.907 121.430 120.500 0.038 0.000 2.165 503 R HA -0.164 4.177 4.340 0.002 0.000 0.254 503 R C 1.221 177.569 176.300 0.080 0.000 1.153 503 R CA 2.394 58.529 56.100 0.059 0.000 0.971 503 R CB -0.070 30.278 30.300 0.081 0.000 0.878 503 R HN 0.091 nan 8.270 nan 0.000 0.449 504 T N -0.034 114.562 114.554 0.071 0.000 2.896 504 T HA 0.013 4.365 4.350 0.002 0.000 0.263 504 T C 1.656 176.407 174.700 0.085 0.000 1.050 504 T CA 0.978 63.130 62.100 0.087 0.000 1.140 504 T CB -0.108 68.785 68.868 0.042 0.000 0.877 504 T HN 0.361 nan 8.240 nan 0.000 0.457 505 R N 0.949 121.480 120.500 0.052 0.000 2.096 505 R HA 0.037 4.378 4.340 0.002 0.000 0.235 505 R C 2.369 178.706 176.300 0.061 0.000 1.127 505 R CA 1.002 57.126 56.100 0.040 0.000 0.968 505 R CB -0.760 29.554 30.300 0.023 0.000 0.861 505 R HN 0.359 nan 8.270 nan 0.000 0.440 506 L N 0.460 121.729 121.223 0.076 0.000 1.988 506 L HA -0.108 4.234 4.340 0.002 0.000 0.207 506 L C 2.825 179.751 176.870 0.094 0.000 1.071 506 L CA 1.204 56.096 54.840 0.088 0.000 0.744 506 L CB -0.785 41.305 42.059 0.052 0.000 0.893 506 L HN 0.188 nan 8.230 nan 0.000 0.433 507 A N 0.361 123.251 122.820 0.117 0.000 1.929 507 A HA -0.326 3.995 4.320 0.002 0.000 0.221 507 A C 2.256 179.899 177.584 0.099 0.000 1.211 507 A CA 2.382 54.501 52.037 0.136 0.000 0.657 507 A CB -0.631 18.551 19.000 0.303 0.000 0.827 507 A HN 0.384 nan 8.150 nan 0.000 0.462 508 K N -0.937 119.575 120.400 0.186 0.000 2.362 508 K HA 0.064 4.385 4.320 0.002 0.000 0.200 508 K C 1.349 177.928 176.600 -0.035 0.000 1.046 508 K CA 0.869 57.237 56.287 0.135 0.000 0.952 508 K CB -0.220 32.352 32.500 0.119 0.000 0.753 508 K HN 0.521 nan 8.250 nan 0.000 0.466 509 L N 0.671 121.878 121.223 -0.027 0.000 2.529 509 L HA 0.102 4.443 4.340 0.002 0.000 0.223 509 L C 0.459 177.291 176.870 -0.064 0.000 1.113 509 L CA -0.149 54.669 54.840 -0.037 0.000 0.861 509 L CB 0.078 42.209 42.059 0.119 0.000 1.012 509 L HN 0.065 nan 8.230 nan 0.000 0.461 510 L N 0.997 122.114 121.223 -0.176 0.000 2.461 510 L HA 0.176 4.518 4.340 0.002 0.000 0.272 510 L C 0.105 176.448 176.870 -0.879 0.000 1.197 510 L CA 0.146 54.711 54.840 -0.458 0.000 0.836 510 L CB 0.235 42.093 42.059 -0.334 0.000 1.105 510 L HN 0.140 nan 8.230 nan 0.000 0.477 511 R N 3.135 122.695 120.500 -1.566 0.000 2.673 511 R HA 0.647 4.988 4.340 0.002 0.000 0.281 511 R C -1.373 174.281 176.300 -1.077 0.000 0.991 511 R CA -0.669 54.653 56.100 -1.297 0.000 0.896 511 R CB 2.164 31.518 30.300 -1.577 0.000 1.201 511 R HN 0.362 nan 8.270 nan 0.000 0.457 512 F N -0.109 119.769 119.950 -0.120 0.000 2.643 512 F HA 0.376 4.904 4.527 0.002 0.000 0.314 512 F C 0.505 176.349 175.800 0.074 0.000 1.096 512 F CA -1.079 56.947 58.000 0.043 0.000 0.953 512 F CB 1.908 40.914 39.000 0.010 0.000 1.345 512 F HN 0.150 nan 8.300 nan 0.000 0.468 513 Q N 0.797 120.815 119.800 0.363 0.000 2.312 513 Q HA 0.604 4.945 4.340 0.002 0.000 0.236 513 Q C -0.601 175.522 176.000 0.206 0.000 0.965 513 Q CA -0.373 55.610 55.803 0.300 0.000 0.894 513 Q CB 1.744 30.702 28.738 0.365 0.000 1.225 513 Q HN 0.724 nan 8.270 nan 0.000 0.478 514 S N -1.625 114.159 115.700 0.140 0.000 2.615 514 S HA 0.186 4.657 4.470 0.002 0.000 0.269 514 S C 0.335 174.919 174.600 -0.028 0.000 1.161 514 S CA -0.255 57.861 58.200 -0.140 0.000 0.817 514 S CB 0.906 64.144 63.200 0.064 0.000 1.131 514 S HN 0.658 nan 8.310 nan 0.000 0.467 515 S N -0.086 115.516 115.700 -0.164 0.000 2.537 515 S HA -0.184 4.287 4.470 0.002 0.000 0.240 515 S C 1.380 176.090 174.600 0.183 0.000 0.981 515 S CA 1.695 59.968 58.200 0.123 0.000 0.948 515 S CB -0.976 62.302 63.200 0.129 0.000 0.759 515 S HN 0.956 nan 8.310 nan 0.000 0.531 516 H N 0.925 120.062 119.070 0.112 0.000 2.495 516 H HA 0.148 4.706 4.556 0.002 0.000 0.287 516 H C 0.607 176.048 175.328 0.189 0.000 1.033 516 H CA 1.626 57.748 56.048 0.125 0.000 1.307 516 H CB 0.075 29.904 29.762 0.113 0.000 1.401 516 H HN 0.613 nan 8.280 nan 0.000 0.555 517 H N -1.897 117.193 119.070 0.033 0.000 3.123 517 H HA 0.135 4.692 4.556 0.002 0.000 0.346 517 H C -2.116 173.267 175.328 0.093 0.000 1.138 517 H CA -1.374 54.671 56.048 -0.004 0.000 1.273 517 H CB 1.814 31.585 29.762 0.015 0.000 1.926 517 H HN -0.004 nan 8.280 nan 0.000 0.524 518 P HA -0.202 nan 4.420 nan 0.000 0.218 518 P C 1.023 178.447 177.300 0.207 0.000 1.154 518 P CA 2.829 65.949 63.100 0.033 0.000 0.872 518 P CB 0.465 32.092 31.700 -0.121 0.000 0.790 519 S N -4.506 111.435 115.700 0.401 0.000 2.818 519 S HA 0.095 4.566 4.470 0.002 0.000 0.251 519 S C 0.442 175.191 174.600 0.248 0.000 1.083 519 S CA -0.430 57.945 58.200 0.291 0.000 0.871 519 S CB -0.607 62.724 63.200 0.217 0.000 0.831 519 S HN -0.107 nan 8.310 nan 0.000 0.470 520 D N 3.521 124.038 120.400 0.195 0.000 2.472 520 D HA 0.256 4.897 4.640 0.002 0.000 0.237 520 D C 0.483 176.824 176.300 0.069 0.000 1.141 520 D CA 0.242 54.211 54.000 -0.052 0.000 0.875 520 D CB 0.508 41.033 40.800 -0.458 0.000 1.192 520 D HN 0.655 nan 8.370 nan 0.000 0.450 521 I N -1.574 119.025 120.570 0.049 0.000 2.612 521 I HA 0.448 4.620 4.170 0.002 0.000 0.295 521 I C 0.425 176.547 176.117 0.007 0.000 1.011 521 I CA -0.517 60.813 61.300 0.049 0.000 1.326 521 I CB 1.607 39.608 38.000 0.002 0.000 1.427 521 I HN 0.079 nan 8.210 nan 0.000 0.537 522 T N 2.801 117.366 114.554 0.019 0.000 2.893 522 T HA 0.496 4.848 4.350 0.002 0.000 0.291 522 T C -0.096 174.570 174.700 -0.056 0.000 1.028 522 T CA -0.416 61.692 62.100 0.013 0.000 0.995 522 T CB 1.420 70.344 68.868 0.095 0.000 1.051 522 T HN 0.972 nan 8.240 nan 0.000 0.470 523 S N 3.559 119.214 115.700 -0.076 0.000 2.655 523 S HA 0.416 4.887 4.470 0.002 0.000 0.265 523 S C 1.482 176.059 174.600 -0.039 0.000 1.240 523 S CA -0.823 57.302 58.200 -0.125 0.000 0.986 523 S CB 0.433 63.567 63.200 -0.110 0.000 0.985 523 S HN 0.689 nan 8.310 nan 0.000 0.562 524 L N 0.203 121.345 121.223 -0.134 0.000 2.179 524 L HA -0.024 4.317 4.340 0.002 0.000 0.208 524 L C 2.245 179.211 176.870 0.160 0.000 1.096 524 L CA 1.010 55.740 54.840 -0.184 0.000 0.779 524 L CB -0.558 40.933 42.059 -0.945 0.000 0.922 524 L HN 0.694 nan 8.230 nan 0.000 0.443 525 D N 0.104 120.655 120.400 0.251 0.000 2.104 525 D HA -0.221 4.420 4.640 0.002 0.000 0.194 525 D C 2.206 178.594 176.300 0.146 0.000 0.994 525 D CA 1.338 55.503 54.000 0.274 0.000 0.830 525 D CB -0.068 40.837 40.800 0.175 0.000 0.959 525 D HN 0.406 nan 8.370 nan 0.000 0.452 526 Q N -0.705 119.143 119.800 0.079 0.000 2.181 526 Q HA -0.196 4.145 4.340 0.002 0.000 0.205 526 Q C 2.005 178.022 176.000 0.027 0.000 0.980 526 Q CA 1.042 56.857 55.803 0.021 0.000 0.862 526 Q CB -0.184 28.546 28.738 -0.014 0.000 0.905 526 Q HN 0.454 nan 8.270 nan 0.000 0.429 527 Y N 0.335 120.624 120.300 -0.018 0.000 2.163 527 Y HA -0.239 4.312 4.550 0.002 0.000 0.288 527 Y C 2.034 177.939 175.900 0.009 0.000 1.136 527 Y CA 1.256 59.351 58.100 -0.009 0.000 1.147 527 Y CB -0.066 38.409 38.460 0.024 0.000 0.987 527 Y HN -0.151 nan 8.280 nan 0.000 0.509 528 V N 0.618 120.674 119.914 0.238 0.000 2.295 528 V HA -0.294 3.828 4.120 0.002 0.000 0.246 528 V C 2.275 178.369 176.094 0.000 0.000 1.049 528 V CA 2.185 64.572 62.300 0.145 0.000 1.024 528 V CB -0.861 31.076 31.823 0.190 0.000 0.648 528 V HN 0.401 nan 8.190 nan 0.000 0.447 529 E N 0.677 120.876 120.200 -0.001 0.000 2.187 529 E HA -0.260 4.091 4.350 0.002 0.000 0.199 529 E C 2.186 178.735 176.600 -0.086 0.000 1.004 529 E CA 1.695 58.071 56.400 -0.040 0.000 0.813 529 E CB -0.217 29.462 29.700 -0.035 0.000 0.736 529 E HN 0.523 nan 8.360 nan 0.000 0.468 530 R N -0.832 119.580 120.500 -0.147 0.000 2.276 530 R HA 0.194 4.535 4.340 0.002 0.000 0.196 530 R C 0.544 176.725 176.300 -0.197 0.000 0.961 530 R CA -0.069 55.917 56.100 -0.190 0.000 1.024 530 R CB -0.026 30.112 30.300 -0.269 0.000 0.940 530 R HN 0.255 nan 8.270 nan 0.000 0.480 531 M N 1.189 120.670 119.600 -0.198 0.000 2.228 531 M HA 0.007 4.488 4.480 0.002 0.000 0.303 531 M C 0.319 176.567 176.300 -0.087 0.000 1.099 531 M CA 0.870 56.082 55.300 -0.147 0.000 1.171 531 M CB 0.378 32.936 32.600 -0.071 0.000 1.412 531 M HN -0.164 nan 8.290 nan 0.000 0.447 532 K N 0.876 121.241 120.400 -0.059 0.000 2.154 532 K HA 0.029 4.351 4.320 0.002 0.000 0.264 532 K C 0.695 177.295 176.600 0.000 0.000 1.008 532 K CA -0.419 55.833 56.287 -0.058 0.000 0.937 532 K CB 0.718 33.150 32.500 -0.113 0.000 1.002 532 K HN 0.463 nan 8.250 nan 0.000 0.469 533 E N 1.613 121.808 120.200 -0.008 0.000 2.130 533 E HA -0.204 4.148 4.350 0.002 0.000 0.196 533 E C 0.668 177.284 176.600 0.025 0.000 0.998 533 E CA 1.752 58.154 56.400 0.003 0.000 0.806 533 E CB 0.250 29.948 29.700 -0.004 0.000 0.738 533 E HN 0.267 nan 8.360 nan 0.000 0.459 534 K N 0.225 120.656 120.400 0.052 0.000 2.358 534 K HA 0.108 4.430 4.320 0.002 0.000 0.197 534 K C 0.042 176.707 176.600 0.109 0.000 1.025 534 K CA -0.016 56.312 56.287 0.069 0.000 1.104 534 K CB 0.357 32.899 32.500 0.069 0.000 0.855 534 K HN 0.252 nan 8.250 nan 0.000 0.531 535 Q N 2.213 122.103 119.800 0.150 0.000 2.296 535 Q HA -0.019 4.322 4.340 0.002 0.000 0.263 535 Q C -0.499 175.544 176.000 0.073 0.000 1.026 535 Q CA 0.191 56.113 55.803 0.198 0.000 0.912 535 Q CB 0.654 29.607 28.738 0.359 0.000 1.198 535 Q HN 0.125 nan 8.270 nan 0.000 0.407 536 D N 2.824 123.234 120.400 0.017 0.000 2.431 536 D HA 0.108 4.750 4.640 0.002 0.000 0.213 536 D C -0.629 175.604 176.300 -0.113 0.000 1.130 536 D CA -0.098 53.882 54.000 -0.034 0.000 0.834 536 D CB 0.534 41.321 40.800 -0.023 0.000 0.985 536 D HN 0.132 nan 8.370 nan 0.000 0.504 537 K N 0.856 121.126 120.400 -0.217 0.000 2.292 537 K HA 0.436 4.758 4.320 0.002 0.000 0.257 537 K C -0.338 175.925 176.600 -0.562 0.000 0.940 537 K CA -0.689 55.342 56.287 -0.427 0.000 0.811 537 K CB 2.614 34.761 32.500 -0.588 0.000 1.120 537 K HN 0.067 nan 8.250 nan 0.000 0.428 538 I N 3.708 124.029 120.570 -0.415 0.000 2.312 538 I HA 0.164 4.335 4.170 0.002 0.000 0.291 538 I C -0.300 175.699 176.117 -0.196 0.000 1.031 538 I CA -0.616 60.501 61.300 -0.305 0.000 1.293 538 I CB 0.096 37.775 38.000 -0.534 0.000 1.403 538 I HN 0.359 nan 8.210 nan 0.000 0.484 539 Y N 6.956 127.347 120.300 0.153 0.000 2.316 539 Y HA 0.424 4.975 4.550 0.002 0.000 0.331 539 Y C 0.044 176.014 175.900 0.116 0.000 1.083 539 Y CA -0.652 57.501 58.100 0.089 0.000 1.206 539 Y CB 0.774 39.269 38.460 0.058 0.000 1.195 539 Y HN 0.433 nan 8.280 nan 0.000 0.497 540 F N 1.673 121.694 119.950 0.117 0.000 2.565 540 F HA 0.730 5.259 4.527 0.002 0.000 0.313 540 F C -1.221 174.598 175.800 0.033 0.000 1.091 540 F CA -1.725 56.274 58.000 -0.001 0.000 0.915 540 F CB 1.460 40.375 39.000 -0.142 0.000 1.208 540 F HN 0.302 nan 8.300 nan 0.000 0.453 541 M N 4.022 123.726 119.600 0.173 0.000 2.227 541 M HA 0.760 5.242 4.480 0.002 0.000 0.335 541 M C -0.934 175.502 176.300 0.228 0.000 1.053 541 M CA -1.028 54.353 55.300 0.136 0.000 0.973 541 M CB 1.173 33.915 32.600 0.236 0.000 1.623 541 M HN 0.904 nan 8.290 nan 0.000 0.434 542 A N 3.309 126.223 122.820 0.156 0.000 2.327 542 A HA 0.853 5.175 4.320 0.002 0.000 0.283 542 A C 0.203 177.848 177.584 0.102 0.000 1.127 542 A CA 0.155 52.280 52.037 0.148 0.000 0.810 542 A CB 0.091 19.165 19.000 0.123 0.000 1.066 542 A HN 1.020 nan 8.150 nan 0.000 0.492 543 G N -0.858 108.000 108.800 0.095 0.000 2.788 543 G HA2 0.452 4.413 3.960 0.002 0.000 0.293 543 G HA3 0.452 4.413 3.960 0.002 0.000 0.293 543 G C 0.446 175.382 174.900 0.060 0.000 1.392 543 G CA 0.570 45.710 45.100 0.066 0.000 0.810 543 G HN 0.736 nan 8.290 nan 0.000 0.508 544 S N -1.514 114.212 115.700 0.044 0.000 2.483 544 S HA 0.327 4.799 4.470 0.002 0.000 0.221 544 S C 0.991 175.613 174.600 0.036 0.000 1.030 544 S CA 1.064 59.288 58.200 0.040 0.000 0.925 544 S CB -0.275 62.944 63.200 0.031 0.000 0.795 544 S HN 1.399 nan 8.310 nan 0.000 0.511 545 S N -0.499 115.218 115.700 0.027 0.000 2.607 545 S HA 0.520 4.992 4.470 0.002 0.000 0.273 545 S C 0.207 174.807 174.600 -0.000 0.000 1.148 545 S CA -0.775 57.439 58.200 0.022 0.000 0.833 545 S CB 1.520 64.726 63.200 0.011 0.000 1.130 545 S HN 0.271 nan 8.310 nan 0.000 0.470 546 R N 1.434 121.935 120.500 0.001 0.000 2.083 546 R HA -0.060 4.282 4.340 0.002 0.000 0.237 546 R C 2.052 178.250 176.300 -0.170 0.000 1.137 546 R CA 2.051 58.111 56.100 -0.067 0.000 0.951 546 R CB -0.533 29.773 30.300 0.011 0.000 0.851 546 R HN 0.748 nan 8.270 nan 0.000 0.434 547 K N 0.268 120.614 120.400 -0.090 0.000 2.152 547 K HA -0.239 4.082 4.320 0.002 0.000 0.206 547 K C 2.036 178.581 176.600 -0.092 0.000 1.048 547 K CA 1.952 58.186 56.287 -0.088 0.000 0.933 547 K CB -0.081 32.395 32.500 -0.041 0.000 0.721 547 K HN 0.420 nan 8.250 nan 0.000 0.447 548 E N -0.220 119.940 120.200 -0.067 0.000 2.028 548 E HA -0.190 4.162 4.350 0.002 0.000 0.191 548 E C 1.753 178.318 176.600 -0.058 0.000 0.988 548 E CA 1.164 57.539 56.400 -0.041 0.000 0.799 548 E CB -0.139 29.555 29.700 -0.009 0.000 0.755 548 E HN 0.392 nan 8.360 nan 0.000 0.447 549 A N 1.453 124.209 122.820 -0.105 0.000 1.929 549 A HA -0.196 4.125 4.320 0.002 0.000 0.216 549 A C 1.994 179.441 177.584 -0.228 0.000 1.176 549 A CA 1.533 53.508 52.037 -0.103 0.000 0.628 549 A CB -0.611 18.352 19.000 -0.061 0.000 0.816 549 A HN 0.571 nan 8.150 nan 0.000 0.444 550 E N -0.527 119.386 120.200 -0.478 0.000 2.152 550 E HA -0.061 4.291 4.350 0.002 0.000 0.192 550 E C 1.436 177.970 176.600 -0.111 0.000 0.983 550 E CA 1.343 57.483 56.400 -0.432 0.000 0.818 550 E CB -0.301 29.095 29.700 -0.507 0.000 0.758 550 E HN 0.398 nan 8.360 nan 0.000 0.467 551 S N 0.822 116.467 115.700 -0.091 0.000 2.593 551 S HA 0.011 4.483 4.470 0.002 0.000 0.217 551 S C 0.726 175.312 174.600 -0.023 0.000 0.966 551 S CA 0.113 58.288 58.200 -0.042 0.000 0.914 551 S CB 0.222 63.396 63.200 -0.043 0.000 0.776 551 S HN 0.298 nan 8.310 nan 0.000 0.523 552 S N 2.660 118.362 115.700 0.004 0.000 2.558 552 S HA 0.078 4.549 4.470 0.002 0.000 0.288 552 S C -1.705 172.884 174.600 -0.018 0.000 1.318 552 S CA -1.087 57.138 58.200 0.040 0.000 1.056 552 S CB 0.717 64.023 63.200 0.178 0.000 0.853 552 S HN 0.043 nan 8.310 nan 0.000 0.505 553 P HA 0.051 nan 4.420 nan 0.000 0.223 553 P C 0.703 177.857 177.300 -0.244 0.000 1.151 553 P CA 0.964 63.909 63.100 -0.258 0.000 0.787 553 P CB -0.017 31.430 31.700 -0.422 0.000 0.788 554 F N -0.136 119.801 119.950 -0.021 0.000 2.186 554 F HA -0.142 4.386 4.527 0.002 0.000 0.299 554 F C 2.309 178.084 175.800 -0.041 0.000 1.090 554 F CA 1.038 59.015 58.000 -0.040 0.000 1.307 554 F CB -1.372 37.599 39.000 -0.049 0.000 1.019 554 F HN -0.193 nan 8.300 nan 0.000 0.489 555 V N -1.666 118.353 119.914 0.175 0.000 2.667 555 V HA -0.157 3.965 4.120 0.002 0.000 0.252 555 V C 1.722 177.863 176.094 0.078 0.000 1.065 555 V CA 1.326 63.704 62.300 0.129 0.000 1.083 555 V CB -0.814 31.132 31.823 0.206 0.000 0.692 555 V HN 0.342 nan 8.190 nan 0.000 0.468 556 E N 0.437 120.666 120.200 0.048 0.000 2.082 556 E HA -0.296 4.055 4.350 0.002 0.000 0.215 556 E C 2.469 179.086 176.600 0.028 0.000 1.048 556 E CA 2.242 58.657 56.400 0.025 0.000 0.869 556 E CB -0.324 29.370 29.700 -0.011 0.000 0.773 556 E HN 0.415 nan 8.360 nan 0.000 0.466 557 R N 0.200 120.707 120.500 0.012 0.000 2.092 557 R HA -0.085 4.257 4.340 0.002 0.000 0.231 557 R C 2.361 178.682 176.300 0.035 0.000 1.119 557 R CA 0.720 56.828 56.100 0.013 0.000 0.970 557 R CB -0.569 29.726 30.300 -0.008 0.000 0.864 557 R HN 0.229 nan 8.270 nan 0.000 0.440 558 L N 0.707 121.932 121.223 0.003 0.000 1.994 558 L HA -0.165 4.176 4.340 0.002 0.000 0.208 558 L C 2.503 179.470 176.870 0.162 0.000 1.071 558 L CA 1.570 56.422 54.840 0.019 0.000 0.745 558 L CB -1.300 40.678 42.059 -0.135 0.000 0.892 558 L HN 0.190 nan 8.230 nan 0.000 0.431 559 L N -0.397 120.897 121.223 0.120 0.000 2.012 559 L HA -0.268 4.073 4.340 0.002 0.000 0.210 559 L C 2.636 179.559 176.870 0.089 0.000 1.073 559 L CA 1.450 56.362 54.840 0.120 0.000 0.748 559 L CB -0.581 41.547 42.059 0.115 0.000 0.891 559 L HN 0.323 nan 8.230 nan 0.000 0.431 560 K N 0.566 121.009 120.400 0.072 0.000 2.147 560 K HA -0.189 4.132 4.320 0.002 0.000 0.205 560 K C 1.440 178.069 176.600 0.048 0.000 1.049 560 K CA 1.298 57.614 56.287 0.049 0.000 0.936 560 K CB 0.162 32.683 32.500 0.036 0.000 0.722 560 K HN -0.037 nan 8.250 nan 0.000 0.446 561 K N -0.433 120.019 120.400 0.087 0.000 2.520 561 K HA 0.114 4.436 4.320 0.002 0.000 0.205 561 K C 0.135 176.718 176.600 -0.029 0.000 1.035 561 K CA 0.544 56.879 56.287 0.080 0.000 1.188 561 K CB 0.504 33.120 32.500 0.194 0.000 0.894 561 K HN 0.379 nan 8.250 nan 0.000 0.497 562 G N 0.357 109.148 108.800 -0.015 0.000 2.198 562 G HA2 -0.324 3.637 3.960 0.002 0.000 0.260 562 G HA3 -0.324 3.637 3.960 0.002 0.000 0.260 562 G C -0.331 174.460 174.900 -0.182 0.000 1.025 562 G CA 0.127 45.174 45.100 -0.088 0.000 0.769 562 G HN 0.316 nan 8.290 nan 0.000 0.507 563 Y N -0.324 119.999 120.300 0.038 0.000 2.326 563 Y HA 0.579 5.130 4.550 0.002 0.000 0.324 563 Y C 0.910 176.863 175.900 0.088 0.000 1.291 563 Y CA -0.332 57.811 58.100 0.073 0.000 1.348 563 Y CB 0.875 39.389 38.460 0.089 0.000 1.294 563 Y HN 0.241 nan 8.280 nan 0.000 0.525 564 E N 0.703 121.082 120.200 0.298 0.000 2.195 564 E HA 0.616 4.968 4.350 0.002 0.000 0.271 564 E C -1.898 174.955 176.600 0.421 0.000 0.923 564 E CA -0.677 55.872 56.400 0.249 0.000 0.790 564 E CB 1.459 31.202 29.700 0.072 0.000 1.155 564 E HN 0.407 nan 8.360 nan 0.000 0.402 565 V N 5.237 125.293 119.914 0.237 0.000 2.540 565 V HA 0.382 4.503 4.120 0.002 0.000 0.302 565 V C 0.066 176.057 176.094 -0.172 0.000 1.035 565 V CA -0.781 61.607 62.300 0.147 0.000 0.873 565 V CB 1.591 33.492 31.823 0.130 0.000 0.992 565 V HN 0.689 nan 8.190 nan 0.000 0.428 566 I N 4.099 124.621 120.570 -0.080 0.000 2.474 566 I HA 0.311 4.482 4.170 0.002 0.000 0.287 566 I C -0.815 175.219 176.117 -0.139 0.000 1.048 566 I CA -0.203 60.986 61.300 -0.186 0.000 1.383 566 I CB 0.702 38.577 38.000 -0.209 0.000 1.412 566 I HN 0.563 nan 8.210 nan 0.000 0.531 567 Y N 6.308 126.672 120.300 0.106 0.000 2.369 567 Y HA 0.436 4.987 4.550 0.002 0.000 0.337 567 Y C -0.183 175.758 175.900 0.068 0.000 0.961 567 Y CA -0.981 57.180 58.100 0.102 0.000 1.186 567 Y CB 0.847 39.383 38.460 0.127 0.000 1.139 567 Y HN 0.281 nan 8.280 nan 0.000 0.494 568 L N 4.200 125.532 121.223 0.180 0.000 2.261 568 L HA 0.263 4.604 4.340 0.002 0.000 0.289 568 L C 0.892 177.845 176.870 0.138 0.000 1.059 568 L CA -0.162 54.731 54.840 0.089 0.000 0.816 568 L CB 1.077 43.115 42.059 -0.036 0.000 1.191 568 L HN 0.793 nan 8.230 nan 0.000 0.431 569 T N -2.574 112.073 114.554 0.156 0.000 2.959 569 T HA 0.186 4.537 4.350 0.002 0.000 0.254 569 T C 0.611 175.371 174.700 0.099 0.000 1.003 569 T CA -0.346 61.828 62.100 0.124 0.000 0.950 569 T CB 0.435 69.382 68.868 0.130 0.000 1.090 569 T HN 0.283 nan 8.240 nan 0.000 0.503 570 E N 2.404 122.670 120.200 0.111 0.000 2.319 570 E HA 0.344 4.695 4.350 0.002 0.000 0.268 570 E C -1.955 174.697 176.600 0.086 0.000 1.050 570 E CA -2.899 53.551 56.400 0.082 0.000 0.878 570 E CB 1.195 30.939 29.700 0.074 0.000 1.066 570 E HN 0.082 nan 8.360 nan 0.000 0.406 571 P HA -0.065 nan 4.420 nan 0.000 0.222 571 P C 1.405 178.796 177.300 0.152 0.000 1.153 571 P CA 0.356 63.517 63.100 0.101 0.000 0.798 571 P CB 0.334 32.069 31.700 0.059 0.000 0.796 572 V N 0.299 120.272 119.914 0.099 0.000 2.515 572 V HA -0.215 3.907 4.120 0.002 0.000 0.250 572 V C 1.593 177.781 176.094 0.156 0.000 1.058 572 V CA 2.117 64.483 62.300 0.110 0.000 1.064 572 V CB -1.044 30.805 31.823 0.043 0.000 0.675 572 V HN -0.027 nan 8.190 nan 0.000 0.461 573 D N 0.108 120.582 120.400 0.122 0.000 2.116 573 D HA -0.252 4.390 4.640 0.002 0.000 0.193 573 D C 2.124 178.377 176.300 -0.080 0.000 0.998 573 D CA 2.060 56.102 54.000 0.070 0.000 0.836 573 D CB -0.211 40.630 40.800 0.067 0.000 0.951 573 D HN 0.654 nan 8.370 nan 0.000 0.449 574 E N -1.251 118.904 120.200 -0.075 0.000 2.268 574 E HA -0.147 4.204 4.350 0.002 0.000 0.195 574 E C 1.536 177.939 176.600 -0.329 0.000 0.995 574 E CA 0.537 56.780 56.400 -0.261 0.000 0.836 574 E CB 0.023 29.591 29.700 -0.219 0.000 0.763 574 E HN 0.424 nan 8.360 nan 0.000 0.491 575 Y N -1.195 119.039 120.300 -0.109 0.000 2.420 575 Y HA -0.112 4.440 4.550 0.002 0.000 0.292 575 Y C 2.407 178.247 175.900 -0.100 0.000 1.119 575 Y CA 0.347 58.396 58.100 -0.085 0.000 1.229 575 Y CB -0.290 38.142 38.460 -0.045 0.000 1.026 575 Y HN 0.226 nan 8.280 nan 0.000 0.554 576 C N 0.311 119.628 119.300 0.028 0.000 2.491 576 C HA -0.172 4.289 4.460 0.002 0.000 0.283 576 C C 2.621 177.511 174.990 -0.167 0.000 1.238 576 C CA 0.970 59.972 59.018 -0.027 0.000 1.735 576 C CB -1.185 26.573 27.740 0.030 0.000 2.080 576 C HN 0.481 nan 8.230 nan 0.000 0.463 577 I N 0.677 121.021 120.570 -0.376 0.000 2.300 577 I HA -0.243 3.929 4.170 0.002 0.000 0.252 577 I C 2.479 178.300 176.117 -0.494 0.000 1.119 577 I CA 1.709 62.570 61.300 -0.732 0.000 1.384 577 I CB -1.711 35.535 38.000 -1.257 0.000 1.062 577 I HN 0.613 nan 8.210 nan 0.000 0.426 578 Q N -0.162 119.442 119.800 -0.327 0.000 2.369 578 Q HA 0.005 4.347 4.340 0.002 0.000 0.206 578 Q C 1.798 177.746 176.000 -0.086 0.000 0.963 578 Q CA 1.088 56.775 55.803 -0.193 0.000 0.894 578 Q CB 0.090 28.699 28.738 -0.216 0.000 0.965 578 Q HN 0.538 nan 8.270 nan 0.000 0.475 579 A N -0.196 122.584 122.820 -0.067 0.000 2.379 579 A HA 0.201 4.522 4.320 0.002 0.000 0.236 579 A C -0.106 177.487 177.584 0.015 0.000 1.272 579 A CA -0.135 51.898 52.037 -0.006 0.000 0.886 579 A CB 0.452 19.460 19.000 0.014 0.000 0.962 579 A HN 0.207 nan 8.150 nan 0.000 0.504 580 L N 0.303 121.526 121.223 0.000 0.000 2.377 580 L HA 0.505 4.846 4.340 0.002 0.000 0.270 580 L C -2.117 174.870 176.870 0.196 0.000 0.991 580 L CA -1.870 53.030 54.840 0.101 0.000 0.851 580 L CB 1.812 43.928 42.059 0.095 0.000 1.218 580 L HN -0.037 nan 8.230 nan 0.000 0.420 581 P HA 0.068 nan 4.420 nan 0.000 0.208 581 P C -0.153 177.260 177.300 0.187 0.000 1.203 581 P CA 1.317 64.508 63.100 0.152 0.000 0.920 581 P CB 0.194 31.953 31.700 0.097 0.000 0.769 582 E N -0.922 119.364 120.200 0.144 0.000 2.320 582 E HA 0.618 4.969 4.350 0.002 0.000 0.264 582 E C -1.639 175.048 176.600 0.145 0.000 0.923 582 E CA -0.863 55.579 56.400 0.070 0.000 0.796 582 E CB 0.982 30.685 29.700 0.006 0.000 1.262 582 E HN 0.120 nan 8.360 nan 0.000 0.428 583 F N 1.773 121.631 119.950 -0.153 0.000 2.553 583 F HA 0.483 5.011 4.527 0.002 0.000 0.335 583 F C -0.198 175.535 175.800 -0.111 0.000 1.148 583 F CA -0.709 57.234 58.000 -0.096 0.000 0.963 583 F CB 1.642 40.588 39.000 -0.090 0.000 1.217 583 F HN 0.691 nan 8.300 nan 0.000 0.441 584 D N 4.784 124.829 120.400 -0.592 0.000 2.716 584 D HA -0.155 4.487 4.640 0.002 0.000 0.239 584 D C 1.084 177.254 176.300 -0.217 0.000 1.125 584 D CA 1.792 55.515 54.000 -0.461 0.000 0.681 584 D CB -1.019 39.435 40.800 -0.577 0.000 1.070 584 D HN 1.419 nan 8.370 nan 0.000 0.432 585 G N -0.257 108.450 108.800 -0.155 0.000 2.166 585 G HA2 -0.344 3.617 3.960 0.002 0.000 0.260 585 G HA3 -0.344 3.617 3.960 0.002 0.000 0.260 585 G C 0.197 175.043 174.900 -0.089 0.000 0.986 585 G CA 0.872 45.913 45.100 -0.098 0.000 0.683 585 G HN 0.471 nan 8.290 nan 0.000 0.527 586 K N 0.219 120.551 120.400 -0.112 0.000 2.182 586 K HA 0.758 5.079 4.320 0.002 0.000 0.262 586 K C 0.433 176.908 176.600 -0.208 0.000 0.957 586 K CA -0.089 56.114 56.287 -0.140 0.000 0.842 586 K CB 1.452 33.871 32.500 -0.134 0.000 1.099 586 K HN 0.590 nan 8.250 nan 0.000 0.438 587 R N 2.573 122.968 120.500 -0.176 0.000 2.404 587 R HA 0.470 4.812 4.340 0.002 0.000 0.291 587 R C -0.235 175.939 176.300 -0.210 0.000 1.025 587 R CA -0.351 55.667 56.100 -0.136 0.000 0.991 587 R CB -0.130 30.148 30.300 -0.037 0.000 1.053 587 R HN 0.469 nan 8.270 nan 0.000 0.479 588 F N 0.483 120.442 119.950 0.015 0.000 2.410 588 F HA 0.408 4.936 4.527 0.002 0.000 0.334 588 F C 0.935 176.800 175.800 0.108 0.000 1.134 588 F CA 0.574 58.616 58.000 0.070 0.000 1.227 588 F CB 1.790 40.846 39.000 0.094 0.000 1.194 588 F HN 0.578 nan 8.300 nan 0.000 0.571 589 Q N 2.358 122.352 119.800 0.322 0.000 2.269 589 Q HA 0.210 4.551 4.340 0.002 0.000 0.263 589 Q C -1.218 174.555 176.000 -0.380 0.000 0.983 589 Q CA -0.645 55.194 55.803 0.060 0.000 0.777 589 Q CB 1.130 29.892 28.738 0.039 0.000 1.273 589 Q HN 0.499 nan 8.270 nan 0.000 0.440 590 N N 3.815 122.101 118.700 -0.690 0.000 2.406 590 N HA 0.008 4.749 4.740 0.002 0.000 0.265 590 N C 1.118 176.286 175.510 -0.570 0.000 1.203 590 N CA 0.459 52.821 53.050 -1.146 0.000 0.945 590 N CB 1.117 39.208 38.487 -0.660 0.000 1.165 590 N HN 0.656 nan 8.380 nan 0.000 0.485 591 V N 2.872 122.493 119.914 -0.488 0.000 2.453 591 V HA -0.188 3.934 4.120 0.002 0.000 0.252 591 V C 1.881 177.702 176.094 -0.455 0.000 1.068 591 V CA 2.010 64.132 62.300 -0.297 0.000 1.070 591 V CB -1.161 30.567 31.823 -0.157 0.000 0.664 591 V HN 0.587 nan 8.190 nan 0.000 0.461 592 A N -0.289 122.091 122.820 -0.733 0.000 2.239 592 A HA 0.149 4.471 4.320 0.002 0.000 0.209 592 A C 1.227 178.358 177.584 -0.756 0.000 1.171 592 A CA 0.622 51.841 52.037 -1.363 0.000 0.768 592 A CB -0.321 18.024 19.000 -1.092 0.000 0.790 592 A HN 0.713 nan 8.150 nan 0.000 0.478 593 K N -0.252 119.891 120.400 -0.428 0.000 2.313 593 K HA 0.465 4.787 4.320 0.002 0.000 0.235 593 K C -0.382 176.136 176.600 -0.138 0.000 1.035 593 K CA -0.699 55.450 56.287 -0.231 0.000 0.868 593 K CB 1.232 33.623 32.500 -0.183 0.000 1.232 593 K HN 0.307 nan 8.250 nan 0.000 0.459 594 E N 0.000 120.155 120.200 -0.075 0.000 2.725 594 E HA 0.000 4.351 4.350 0.002 0.000 0.291 594 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 594 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 594 E HN 0.000 nan 8.360 nan 0.000 0.440