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_D 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 0.000 176.647 176.600 0.079 0.000 0.988 95 K CA 0.000 56.325 56.287 0.063 0.000 0.838 95 K CB 0.000 32.529 32.500 0.049 0.000 1.064 96 N N 0.744 119.496 118.700 0.086 0.000 2.571 96 N HA 0.268 5.007 4.740 -0.001 0.000 0.298 96 N C 0.578 176.166 175.510 0.129 0.000 1.671 96 N CA -0.131 52.981 53.050 0.104 0.000 0.900 96 N CB 0.518 39.053 38.487 0.081 0.000 1.365 96 N HN 0.398 nan 8.380 nan 0.000 0.493 97 K N 0.199 120.693 120.400 0.158 0.000 2.103 97 K HA -0.214 4.105 4.320 -0.001 0.000 0.207 97 K C 1.349 178.117 176.600 0.281 0.000 1.048 97 K CA 1.577 57.970 56.287 0.177 0.000 0.930 97 K CB 0.139 32.743 32.500 0.173 0.000 0.716 97 K HN 0.554 nan 8.250 nan 0.000 0.444 98 E N 1.439 121.857 120.200 0.364 0.000 2.219 98 E HA -0.248 4.101 4.350 -0.001 0.000 0.198 98 E C 1.964 178.613 176.600 0.082 0.000 0.998 98 E CA 1.180 57.818 56.400 0.397 0.000 0.818 98 E CB -0.754 29.210 29.700 0.440 0.000 0.741 98 E HN 0.376 nan 8.360 nan 0.000 0.477 99 I N 1.762 122.354 120.570 0.037 0.000 2.367 99 I HA -0.343 3.826 4.170 -0.001 0.000 0.256 99 I C 2.264 178.232 176.117 -0.249 0.000 1.132 99 I CA 1.633 62.838 61.300 -0.157 0.000 1.397 99 I CB -0.235 37.734 38.000 -0.051 0.000 1.074 99 I HN 0.293 nan 8.210 nan 0.000 0.435 100 F N 0.603 120.438 119.950 -0.192 0.000 2.120 100 F HA -0.261 4.265 4.527 -0.002 0.000 0.300 100 F C 1.886 177.549 175.800 -0.228 0.000 1.095 100 F CA 1.617 59.484 58.000 -0.222 0.000 1.249 100 F CB -1.031 37.813 39.000 -0.260 0.000 0.995 100 F HN 0.095 nan 8.300 nan 0.000 0.480 101 L N 0.981 121.250 121.223 -1.589 0.000 2.179 101 L HA 0.056 4.395 4.340 -0.001 0.000 0.208 101 L C 2.684 179.193 176.870 -0.602 0.000 1.096 101 L CA 1.429 55.556 54.840 -1.188 0.000 0.779 101 L CB -1.026 40.360 42.059 -1.121 0.000 0.922 101 L HN 0.289 nan 8.230 nan 0.000 0.443 102 R N -0.664 119.347 120.500 -0.815 0.000 2.081 102 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 102 R C 1.998 178.078 176.300 -0.367 0.000 1.131 102 R CA 1.437 57.076 56.100 -0.768 0.000 0.960 102 R CB -0.037 29.538 30.300 -1.207 0.000 0.856 102 R HN 0.331 nan 8.270 nan 0.000 0.436 103 E N 0.793 120.801 120.200 -0.319 0.000 2.072 103 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 103 E C 2.100 178.639 176.600 -0.103 0.000 0.985 103 E CA 0.906 57.208 56.400 -0.163 0.000 0.801 103 E CB -0.221 29.411 29.700 -0.114 0.000 0.750 103 E HN 0.395 nan 8.360 nan 0.000 0.452 104 L N 0.242 121.389 121.223 -0.127 0.000 2.027 104 L HA -0.147 4.192 4.340 -0.001 0.000 0.206 104 L C 2.547 179.392 176.870 -0.041 0.000 1.074 104 L CA 0.841 55.651 54.840 -0.049 0.000 0.745 104 L CB -0.341 41.694 42.059 -0.041 0.000 0.898 104 L HN 0.104 nan 8.230 nan 0.000 0.433 105 I N -0.900 119.625 120.570 -0.075 0.000 2.208 105 I HA -0.355 3.814 4.170 -0.001 0.000 0.245 105 I C 2.853 178.960 176.117 -0.017 0.000 1.097 105 I CA 1.456 62.737 61.300 -0.030 0.000 1.363 105 I CB -0.248 37.746 38.000 -0.010 0.000 1.051 105 I HN 0.253 nan 8.210 nan 0.000 0.413 106 S N 1.162 116.840 115.700 -0.038 0.000 2.365 106 S HA -0.231 4.238 4.470 -0.001 0.000 0.225 106 S C 1.890 176.474 174.600 -0.027 0.000 1.039 106 S CA 2.085 60.270 58.200 -0.025 0.000 1.033 106 S CB -0.338 62.835 63.200 -0.046 0.000 0.887 106 S HN 0.437 nan 8.310 nan 0.000 0.447 107 N N 1.879 120.563 118.700 -0.027 0.000 2.171 107 N HA 0.033 4.772 4.740 -0.001 0.000 0.184 107 N C 2.053 177.526 175.510 -0.060 0.000 1.021 107 N CA 1.268 54.296 53.050 -0.038 0.000 0.854 107 N CB -1.097 37.385 38.487 -0.009 0.000 0.994 107 N HN 0.530 nan 8.380 nan 0.000 0.426 108 A N 0.984 123.774 122.820 -0.050 0.000 1.892 108 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 108 A C 2.495 180.004 177.584 -0.124 0.000 1.188 108 A CA 2.352 54.342 52.037 -0.079 0.000 0.631 108 A CB -1.057 17.913 19.000 -0.051 0.000 0.822 108 A HN 0.381 nan 8.150 nan 0.000 0.447 109 S N -0.334 115.329 115.700 -0.061 0.000 2.383 109 S HA -0.204 4.265 4.470 -0.001 0.000 0.229 109 S C 1.552 176.117 174.600 -0.057 0.000 1.030 109 S CA 1.857 60.052 58.200 -0.008 0.000 1.002 109 S CB -0.546 62.727 63.200 0.123 0.000 0.829 109 S HN 0.562 nan 8.310 nan 0.000 0.467 110 D N 1.248 121.600 120.400 -0.079 0.000 2.183 110 D HA 0.157 4.796 4.640 -0.001 0.000 0.203 110 D C 2.244 178.478 176.300 -0.109 0.000 0.969 110 D CA 1.141 55.079 54.000 -0.102 0.000 0.842 110 D CB -0.661 40.079 40.800 -0.100 0.000 0.957 110 D HN 0.506 nan 8.370 nan 0.000 0.484 111 A N 0.628 123.370 122.820 -0.130 0.000 1.902 111 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 111 A C 2.299 179.771 177.584 -0.186 0.000 1.181 111 A CA 0.840 52.795 52.037 -0.138 0.000 0.623 111 A CB -0.739 18.178 19.000 -0.138 0.000 0.818 111 A HN 0.195 nan 8.150 nan 0.000 0.443 112 L N -0.660 120.372 121.223 -0.318 0.000 2.093 112 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 112 L C 1.973 178.653 176.870 -0.316 0.000 1.085 112 L CA 1.271 55.777 54.840 -0.557 0.000 0.755 112 L CB -0.479 40.781 42.059 -1.332 0.000 0.904 112 L HN 0.321 nan 8.230 nan 0.000 0.435 113 D N 0.029 120.372 120.400 -0.096 0.000 2.219 113 D HA -0.153 4.486 4.640 -0.001 0.000 0.205 113 D C 2.149 178.503 176.300 0.090 0.000 0.970 113 D CA 1.073 55.152 54.000 0.132 0.000 0.851 113 D CB 0.167 41.004 40.800 0.061 0.000 0.943 113 D HN 0.276 nan 8.370 nan 0.000 0.488 114 K N 0.005 120.408 120.400 0.004 0.000 2.076 114 K HA -0.057 4.262 4.320 -0.001 0.000 0.204 114 K C 2.028 178.625 176.600 -0.005 0.000 1.051 114 K CA 0.261 56.552 56.287 0.007 0.000 0.949 114 K CB 0.047 32.535 32.500 -0.020 0.000 0.726 114 K HN 0.005 nan 8.250 nan 0.000 0.443 115 I N 1.387 121.933 120.570 -0.040 0.000 2.394 115 I HA -0.185 3.984 4.170 -0.001 0.000 0.251 115 I C 2.156 178.263 176.117 -0.018 0.000 1.136 115 I CA 1.246 62.515 61.300 -0.051 0.000 1.425 115 I CB -0.083 37.861 38.000 -0.093 0.000 1.079 115 I HN 0.020 nan 8.210 nan 0.000 0.425 116 R N -0.179 120.332 120.500 0.019 0.000 2.066 116 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 116 R C 2.364 178.687 176.300 0.038 0.000 1.131 116 R CA 1.679 57.816 56.100 0.062 0.000 0.955 116 R CB -0.436 29.958 30.300 0.156 0.000 0.851 116 R HN 0.346 nan 8.270 nan 0.000 0.432 117 L N 0.533 121.777 121.223 0.034 0.000 2.043 117 L HA -0.246 4.093 4.340 -0.001 0.000 0.212 117 L C 2.253 179.117 176.870 -0.010 0.000 1.075 117 L CA 1.437 56.276 54.840 -0.002 0.000 0.752 117 L CB -0.221 41.837 42.059 -0.003 0.000 0.891 117 L HN 0.291 nan 8.230 nan 0.000 0.432 118 I N -0.940 119.627 120.570 -0.006 0.000 2.179 118 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 118 I C 2.483 178.593 176.117 -0.013 0.000 1.088 118 I CA 1.553 62.846 61.300 -0.012 0.000 1.357 118 I CB -0.319 37.669 38.000 -0.019 0.000 1.051 118 I HN 0.336 nan 8.210 nan 0.000 0.409 119 S N 0.873 116.567 115.700 -0.010 0.000 2.595 119 S HA -0.023 4.446 4.470 -0.001 0.000 0.235 119 S C 1.755 176.353 174.600 -0.003 0.000 0.974 119 S CA 0.568 58.764 58.200 -0.007 0.000 0.942 119 S CB -0.694 62.506 63.200 -0.001 0.000 0.766 119 S HN 0.408 nan 8.310 nan 0.000 0.536 120 L N 1.625 122.844 121.223 -0.006 0.000 2.072 120 L HA -0.020 4.319 4.340 -0.001 0.000 0.205 120 L C 3.085 179.949 176.870 -0.009 0.000 1.079 120 L CA 1.545 56.379 54.840 -0.010 0.000 0.752 120 L CB -1.140 40.905 42.059 -0.023 0.000 0.906 120 L HN 0.575 nan 8.230 nan 0.000 0.436 121 T N -5.035 109.513 114.554 -0.010 0.000 3.040 121 T HA 0.007 4.357 4.350 -0.001 0.000 0.252 121 T C 0.683 175.381 174.700 -0.004 0.000 1.064 121 T CA -0.142 61.954 62.100 -0.006 0.000 1.110 121 T CB 0.034 68.899 68.868 -0.006 0.000 0.921 121 T HN -0.018 nan 8.240 nan 0.000 0.480 122 D N 1.578 121.974 120.400 -0.007 0.000 2.359 122 D HA 0.481 5.120 4.640 -0.001 0.000 0.230 122 D C 1.123 177.418 176.300 -0.008 0.000 1.118 122 D CA 0.154 54.149 54.000 -0.008 0.000 0.844 122 D CB 1.550 42.343 40.800 -0.012 0.000 1.059 122 D HN 0.425 nan 8.370 nan 0.000 0.493 123 E N 3.507 123.704 120.200 -0.006 0.000 2.274 123 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 123 E C 1.107 177.703 176.600 -0.008 0.000 0.996 123 E CA 0.978 57.376 56.400 -0.004 0.000 0.840 123 E CB -0.418 29.281 29.700 -0.002 0.000 0.772 123 E HN 0.493 nan 8.360 nan 0.000 0.491 124 N N -0.495 118.198 118.700 -0.012 0.000 2.356 124 N HA 0.174 4.913 4.740 -0.001 0.000 0.178 124 N C 2.147 177.641 175.510 -0.027 0.000 1.075 124 N CA 0.867 53.908 53.050 -0.016 0.000 0.889 124 N CB 0.340 38.818 38.487 -0.014 0.000 0.999 124 N HN 0.422 nan 8.380 nan 0.000 0.464 125 A N 1.824 124.625 122.820 -0.032 0.000 1.944 125 A HA -0.176 4.143 4.320 -0.001 0.000 0.222 125 A C 1.868 179.417 177.584 -0.058 0.000 1.237 125 A CA 1.406 53.412 52.037 -0.052 0.000 0.668 125 A CB -0.868 18.104 19.000 -0.046 0.000 0.830 125 A HN 0.291 nan 8.150 nan 0.000 0.471 126 L N -1.189 120.011 121.223 -0.039 0.000 2.629 126 L HA 0.183 4.523 4.340 -0.001 0.000 0.230 126 L C 2.425 179.276 176.870 -0.032 0.000 1.151 126 L CA 0.275 55.093 54.840 -0.037 0.000 0.924 126 L CB -0.291 41.756 42.059 -0.020 0.000 1.137 126 L HN 0.430 nan 8.230 nan 0.000 0.457 127 A N 0.621 123.423 122.820 -0.031 0.000 2.015 127 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 127 A C 2.342 179.909 177.584 -0.028 0.000 1.163 127 A CA 1.496 53.519 52.037 -0.024 0.000 0.646 127 A CB -0.631 18.357 19.000 -0.020 0.000 0.806 127 A HN 0.433 nan 8.150 nan 0.000 0.448 128 G N -1.131 107.646 108.800 -0.038 0.000 2.422 128 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.218 128 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.218 128 G C 0.551 175.428 174.900 -0.038 0.000 1.140 128 G CA 0.940 46.017 45.100 -0.039 0.000 0.775 128 G HN 0.517 nan 8.290 nan 0.000 0.545 129 N N -0.856 117.820 118.700 -0.041 0.000 2.648 129 N HA 0.071 4.810 4.740 -0.001 0.000 0.272 129 N C 0.092 175.581 175.510 -0.034 0.000 1.118 129 N CA -0.464 52.563 53.050 -0.039 0.000 0.973 129 N CB 1.503 39.960 38.487 -0.050 0.000 1.565 129 N HN -0.178 nan 8.380 nan 0.000 0.542 130 E N 0.978 121.164 120.200 -0.024 0.000 2.274 130 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 130 E C 0.066 176.662 176.600 -0.006 0.000 0.996 130 E CA 0.679 57.071 56.400 -0.013 0.000 0.840 130 E CB 0.303 30.000 29.700 -0.006 0.000 0.772 130 E HN 0.755 nan 8.360 nan 0.000 0.491 131 E N 0.255 120.445 120.200 -0.016 0.000 2.349 131 E HA 0.267 4.616 4.350 -0.001 0.000 0.262 131 E C -0.379 176.214 176.600 -0.011 0.000 1.088 131 E CA -0.319 56.078 56.400 -0.006 0.000 0.899 131 E CB 0.930 30.614 29.700 -0.028 0.000 1.044 131 E HN -0.073 nan 8.360 nan 0.000 0.420 132 L N 2.853 124.092 121.223 0.026 0.000 2.457 132 L HA 0.338 4.677 4.340 -0.001 0.000 0.252 132 L C -0.592 176.291 176.870 0.022 0.000 1.132 132 L CA -0.509 54.325 54.840 -0.011 0.000 0.938 132 L CB 1.051 43.148 42.059 0.062 0.000 1.246 132 L HN 0.776 nan 8.230 nan 0.000 0.476 133 T N -1.503 113.032 114.554 -0.031 0.000 2.896 133 T HA 0.714 5.063 4.350 -0.001 0.000 0.297 133 T C -0.553 174.121 174.700 -0.043 0.000 1.108 133 T CA -0.751 61.366 62.100 0.028 0.000 1.004 133 T CB 2.431 71.376 68.868 0.128 0.000 1.159 133 T HN -0.078 nan 8.240 nan 0.000 0.499 134 V N 1.985 121.891 119.914 -0.014 0.000 2.370 134 V HA 0.538 4.657 4.120 -0.001 0.000 0.283 134 V C -0.124 175.968 176.094 -0.002 0.000 1.023 134 V CA -0.739 61.547 62.300 -0.023 0.000 0.857 134 V CB 1.193 33.011 31.823 -0.008 0.000 0.985 134 V HN 0.861 nan 8.190 nan 0.000 0.443 135 K N 5.600 125.978 120.400 -0.037 0.000 2.507 135 K HA 0.612 4.931 4.320 -0.001 0.000 0.253 135 K C -1.138 175.569 176.600 0.179 0.000 0.969 135 K CA -0.378 55.856 56.287 -0.088 0.000 0.908 135 K CB 1.833 34.013 32.500 -0.534 0.000 1.127 135 K HN 0.570 nan 8.250 nan 0.000 0.437 136 I N 2.904 123.687 120.570 0.355 0.000 2.336 136 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 136 I C -0.142 176.294 176.117 0.532 0.000 0.991 136 I CA -0.509 61.018 61.300 0.378 0.000 1.227 136 I CB 1.187 39.354 38.000 0.279 0.000 1.366 136 I HN 0.329 nan 8.210 nan 0.000 0.466 137 K N 5.629 126.297 120.400 0.447 0.000 2.378 137 K HA 0.562 4.881 4.320 -0.001 0.000 0.252 137 K C -1.504 175.288 176.600 0.319 0.000 0.931 137 K CA -0.505 56.030 56.287 0.413 0.000 0.794 137 K CB 1.978 34.674 32.500 0.328 0.000 1.181 137 K HN 0.633 nan 8.250 nan 0.000 0.425 138 C N 1.763 121.229 119.300 0.277 0.000 2.398 138 C HA 0.416 4.875 4.460 -0.001 0.000 0.364 138 C C -0.293 174.775 174.990 0.129 0.000 1.219 138 C CA -0.261 58.866 59.018 0.182 0.000 2.312 138 C CB 0.548 28.407 27.740 0.198 0.000 2.428 138 C HN 0.778 nan 8.230 nan 0.000 0.564 139 D N 0.510 120.948 120.400 0.064 0.000 2.517 139 D HA 0.231 4.870 4.640 -0.001 0.000 0.263 139 D C 0.756 177.069 176.300 0.021 0.000 1.233 139 D CA -0.126 53.898 54.000 0.040 0.000 0.849 139 D CB 0.580 41.424 40.800 0.074 0.000 1.261 139 D HN 0.664 nan 8.370 nan 0.000 0.516 140 K N 0.788 121.207 120.400 0.031 0.000 2.063 140 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 140 K C 1.877 178.489 176.600 0.019 0.000 1.048 140 K CA 2.163 58.471 56.287 0.034 0.000 0.928 140 K CB -1.107 31.423 32.500 0.050 0.000 0.713 140 K HN 0.458 nan 8.250 nan 0.000 0.442 141 E N 1.481 121.687 120.200 0.010 0.000 2.110 141 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 141 E C 2.076 178.679 176.600 0.005 0.000 0.988 141 E CA 1.633 58.037 56.400 0.005 0.000 0.804 141 E CB -0.425 29.273 29.700 -0.004 0.000 0.745 141 E HN 0.777 nan 8.360 nan 0.000 0.458 142 K N -0.809 119.595 120.400 0.006 0.000 2.404 142 K HA 0.101 4.420 4.320 -0.001 0.000 0.194 142 K C 0.639 177.238 176.600 -0.000 0.000 1.023 142 K CA 0.399 56.690 56.287 0.007 0.000 1.094 142 K CB 0.375 32.887 32.500 0.020 0.000 0.841 142 K HN 0.348 nan 8.250 nan 0.000 0.523 143 N N 1.045 119.744 118.700 -0.002 0.000 2.747 143 N HA -0.174 4.565 4.740 -0.001 0.000 0.249 143 N C -1.235 174.253 175.510 -0.037 0.000 1.107 143 N CA 0.537 53.582 53.050 -0.008 0.000 0.707 143 N CB -1.443 37.041 38.487 -0.004 0.000 1.054 143 N HN 0.139 nan 8.380 nan 0.000 0.555 144 L N -0.313 120.871 121.223 -0.065 0.000 2.330 144 L HA 0.732 5.071 4.340 -0.001 0.000 0.271 144 L C -0.172 176.551 176.870 -0.244 0.000 1.013 144 L CA -1.248 53.486 54.840 -0.176 0.000 0.816 144 L CB 1.537 43.461 42.059 -0.226 0.000 1.287 144 L HN 0.125 nan 8.230 nan 0.000 0.435 145 L N 1.887 122.912 121.223 -0.331 0.000 2.404 145 L HA 0.468 4.807 4.340 -0.001 0.000 0.272 145 L C -0.958 175.741 176.870 -0.285 0.000 0.980 145 L CA -0.087 54.619 54.840 -0.222 0.000 0.836 145 L CB 1.089 43.135 42.059 -0.021 0.000 1.238 145 L HN 0.412 nan 8.230 nan 0.000 0.408 146 H N 4.603 123.737 119.070 0.108 0.000 2.457 146 H HA 0.659 5.214 4.556 -0.002 0.000 0.335 146 H C -0.950 174.453 175.328 0.125 0.000 1.115 146 H CA -0.688 55.421 56.048 0.101 0.000 1.219 146 H CB 2.178 31.995 29.762 0.091 0.000 1.471 146 H HN 0.378 nan 8.280 nan 0.000 0.491 147 V N 3.480 123.522 119.914 0.212 0.000 2.380 147 V HA 0.125 4.244 4.120 -0.001 0.000 0.272 147 V C -0.014 176.142 176.094 0.104 0.000 1.011 147 V CA -0.666 61.724 62.300 0.148 0.000 0.826 147 V CB 1.125 33.014 31.823 0.109 0.000 1.040 147 V HN 0.761 nan 8.190 nan 0.000 0.441 148 T N 3.311 117.917 114.554 0.086 0.000 2.753 148 T HA 0.463 4.812 4.350 -0.001 0.000 0.297 148 T C -0.271 174.416 174.700 -0.022 0.000 0.981 148 T CA -0.417 61.699 62.100 0.028 0.000 0.956 148 T CB 0.795 69.671 68.868 0.013 0.000 0.936 148 T HN 0.890 nan 8.240 nan 0.000 0.463 149 D N 0.906 121.281 120.400 -0.042 0.000 2.163 149 D HA 0.353 4.992 4.640 -0.001 0.000 0.248 149 D C 0.793 177.035 176.300 -0.097 0.000 1.035 149 D CA -0.863 53.087 54.000 -0.085 0.000 0.872 149 D CB 0.857 41.593 40.800 -0.107 0.000 1.183 149 D HN 0.362 nan 8.370 nan 0.000 0.445 150 T N -0.521 113.961 114.554 -0.120 0.000 3.332 150 T HA 0.402 4.751 4.350 -0.001 0.000 0.246 150 T C 0.971 175.589 174.700 -0.135 0.000 0.943 150 T CA -0.613 61.420 62.100 -0.112 0.000 0.922 150 T CB -0.445 68.363 68.868 -0.100 0.000 1.086 150 T HN 0.489 nan 8.240 nan 0.000 0.590 151 G N 0.571 109.283 108.800 -0.147 0.000 2.514 151 G HA2 0.281 4.241 3.960 -0.001 0.000 0.245 151 G HA3 0.281 4.241 3.960 -0.001 0.000 0.245 151 G C 1.094 175.915 174.900 -0.131 0.000 1.488 151 G CA -0.066 44.934 45.100 -0.167 0.000 1.063 151 G HN 0.237 nan 8.290 nan 0.000 0.557 152 V N 0.126 119.972 119.914 -0.113 0.000 2.626 152 V HA 0.312 4.431 4.120 -0.001 0.000 0.252 152 V C 1.560 177.619 176.094 -0.059 0.000 1.067 152 V CA 2.380 64.623 62.300 -0.094 0.000 1.081 152 V CB -1.187 30.612 31.823 -0.040 0.000 0.686 152 V HN 1.982 nan 8.190 nan 0.000 0.468 153 G N -0.063 108.723 108.800 -0.024 0.000 2.828 153 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.463 153 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.463 153 G C -0.587 174.384 174.900 0.117 0.000 1.394 153 G CA 0.141 45.259 45.100 0.030 0.000 0.862 153 G HN 0.515 nan 8.290 nan 0.000 0.540 154 M N 1.156 120.798 119.600 0.070 0.000 2.267 154 M HA 0.398 4.877 4.480 -0.001 0.000 0.289 154 M C 0.719 176.980 176.300 -0.064 0.000 1.043 154 M CA -0.382 54.892 55.300 -0.042 0.000 0.928 154 M CB 2.483 35.003 32.600 -0.133 0.000 1.613 154 M HN 1.102 nan 8.290 nan 0.000 0.450 155 T N -1.091 113.336 114.554 -0.211 0.000 2.802 155 T HA 0.213 4.562 4.350 -0.001 0.000 0.305 155 T C 1.069 175.606 174.700 -0.272 0.000 1.053 155 T CA -0.359 61.606 62.100 -0.224 0.000 1.058 155 T CB 1.292 69.986 68.868 -0.290 0.000 0.988 155 T HN 0.841 nan 8.240 nan 0.000 0.539 156 R N 0.856 121.084 120.500 -0.453 0.000 2.096 156 R HA -0.152 4.187 4.340 -0.001 0.000 0.240 156 R C 2.835 179.014 176.300 -0.202 0.000 1.139 156 R CA 2.201 57.999 56.100 -0.503 0.000 0.952 156 R CB -1.150 28.727 30.300 -0.705 0.000 0.854 156 R HN 0.943 nan 8.270 nan 0.000 0.436 157 E N 1.138 121.241 120.200 -0.162 0.000 2.118 157 E HA -0.231 4.118 4.350 -0.001 0.000 0.195 157 E C 1.737 178.278 176.600 -0.098 0.000 0.992 157 E CA 1.665 58.009 56.400 -0.092 0.000 0.804 157 E CB -0.499 29.150 29.700 -0.085 0.000 0.741 157 E HN 0.705 nan 8.360 nan 0.000 0.458 158 E N -0.256 119.854 120.200 -0.151 0.000 2.028 158 E HA -0.039 4.310 4.350 -0.001 0.000 0.191 158 E C 2.389 178.875 176.600 -0.190 0.000 0.988 158 E CA 0.925 57.225 56.400 -0.168 0.000 0.799 158 E CB -0.207 29.369 29.700 -0.208 0.000 0.755 158 E HN 0.491 nan 8.360 nan 0.000 0.447 159 L N 0.703 121.807 121.223 -0.199 0.000 2.043 159 L HA -0.247 4.092 4.340 -0.001 0.000 0.212 159 L C 2.495 179.217 176.870 -0.247 0.000 1.075 159 L CA 0.976 55.655 54.840 -0.268 0.000 0.752 159 L CB -0.498 41.482 42.059 -0.132 0.000 0.891 159 L HN 0.065 nan 8.230 nan 0.000 0.432 160 V N -0.074 119.828 119.914 -0.020 0.000 2.307 160 V HA -0.290 3.829 4.120 -0.001 0.000 0.245 160 V C 3.005 179.124 176.094 0.042 0.000 1.045 160 V CA 2.434 64.825 62.300 0.151 0.000 1.024 160 V CB -0.986 30.992 31.823 0.260 0.000 0.651 160 V HN 0.554 nan 8.190 nan 0.000 0.449 161 K N 0.351 120.740 120.400 -0.019 0.000 2.031 161 K HA -0.144 4.175 4.320 -0.001 0.000 0.205 161 K C 1.784 178.336 176.600 -0.080 0.000 1.049 161 K CA 1.730 58.003 56.287 -0.023 0.000 0.939 161 K CB -1.028 31.453 32.500 -0.033 0.000 0.717 161 K HN 0.569 nan 8.250 nan 0.000 0.438 162 N N 0.234 118.838 118.700 -0.159 0.000 2.381 162 N HA 0.037 4.776 4.740 -0.001 0.000 0.182 162 N C 1.312 176.680 175.510 -0.236 0.000 1.025 162 N CA 1.188 54.122 53.050 -0.193 0.000 0.888 162 N CB 0.155 38.494 38.487 -0.247 0.000 0.965 162 N HN 0.478 nan 8.380 nan 0.000 0.438 163 L N -2.400 118.608 121.223 -0.358 0.000 2.817 163 L HA 0.418 4.757 4.340 -0.001 0.000 0.248 163 L C 1.921 178.684 176.870 -0.179 0.000 1.133 163 L CA 0.047 54.640 54.840 -0.412 0.000 0.935 163 L CB 0.129 41.501 42.059 -1.146 0.000 1.266 163 L HN 0.023 nan 8.230 nan 0.000 0.535 164 G N 0.907 109.596 108.800 -0.185 0.000 2.396 164 G HA2 0.014 3.973 3.960 -0.001 0.000 0.214 164 G HA3 0.014 3.973 3.960 -0.001 0.000 0.214 164 G C 0.721 175.778 174.900 0.261 0.000 1.166 164 G CA 1.283 46.335 45.100 -0.080 0.000 0.793 164 G HN 0.385 nan 8.290 nan 0.000 0.533 198 G N 1.396 110.288 108.800 0.153 0.000 2.896 198 G HA2 -0.497 3.462 3.960 -0.001 0.000 0.412 198 G HA3 -0.497 3.462 3.960 -0.001 0.000 0.412 198 G C 1.007 176.039 174.900 0.220 0.000 0.986 198 G CA 2.960 48.158 45.100 0.163 0.000 0.812 198 G HN 1.738 nan 8.290 nan 0.000 0.907 199 F N 0.687 120.672 119.950 0.058 0.000 2.167 199 F HA -0.226 4.301 4.527 -0.001 0.000 0.301 199 F C 2.447 178.165 175.800 -0.136 0.000 1.066 199 F CA 2.602 60.517 58.000 -0.141 0.000 1.285 199 F CB -0.383 38.390 39.000 -0.379 0.000 1.032 199 F HN 0.367 nan 8.300 nan 0.000 0.495 200 Y N 0.153 120.392 120.300 -0.101 0.000 2.583 200 Y HA -0.045 4.504 4.550 -0.001 0.000 0.293 200 Y C 2.659 178.554 175.900 -0.008 0.000 1.157 200 Y CA 0.582 58.664 58.100 -0.030 0.000 1.315 200 Y CB -0.816 37.756 38.460 0.187 0.000 1.021 200 Y HN 0.209 nan 8.280 nan 0.000 0.536 201 S N 0.017 115.748 115.700 0.052 0.000 2.440 201 S HA -0.262 4.207 4.470 -0.001 0.000 0.238 201 S C 2.175 176.746 174.600 -0.048 0.000 1.010 201 S CA 0.792 59.012 58.200 0.034 0.000 0.972 201 S CB -0.578 62.639 63.200 0.028 0.000 0.774 201 S HN 0.414 nan 8.310 nan 0.000 0.501 202 A N 0.568 123.249 122.820 -0.232 0.000 2.131 202 A HA 0.125 4.445 4.320 -0.001 0.000 0.220 202 A C 1.626 178.948 177.584 -0.437 0.000 1.158 202 A CA 0.951 52.754 52.037 -0.391 0.000 0.665 202 A CB -0.944 17.687 19.000 -0.615 0.000 0.795 202 A HN 0.565 nan 8.150 nan 0.000 0.460 203 F N -0.513 119.338 119.950 -0.165 0.000 2.558 203 F HA 0.101 4.627 4.527 -0.001 0.000 0.298 203 F C 1.805 177.542 175.800 -0.105 0.000 1.119 203 F CA 0.414 58.355 58.000 -0.098 0.000 1.451 203 F CB -0.275 38.721 39.000 -0.007 0.000 1.091 203 F HN 0.112 nan 8.300 nan 0.000 0.563 204 L N -0.382 120.855 121.223 0.024 0.000 2.131 204 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 204 L C 2.163 178.969 176.870 -0.108 0.000 1.092 204 L CA 1.334 56.162 54.840 -0.020 0.000 0.759 204 L CB -0.516 41.534 42.059 -0.015 0.000 0.903 204 L HN 0.188 nan 8.230 nan 0.000 0.435 205 V N -5.040 114.702 119.914 -0.287 0.000 3.645 205 V HA 0.519 4.638 4.120 -0.001 0.000 0.275 205 V C 0.588 176.499 176.094 -0.305 0.000 1.356 205 V CA 0.077 62.144 62.300 -0.387 0.000 1.051 205 V CB 0.045 31.324 31.823 -0.907 0.000 0.828 205 V HN 0.122 nan 8.190 nan 0.000 0.441 206 A N -0.057 122.610 122.820 -0.255 0.000 2.386 206 A HA 0.713 5.032 4.320 -0.001 0.000 0.311 206 A C 0.146 177.711 177.584 -0.033 0.000 1.068 206 A CA -0.169 51.753 52.037 -0.191 0.000 0.743 206 A CB 1.525 20.341 19.000 -0.306 0.000 1.258 206 A HN 0.118 nan 8.150 nan 0.000 0.429 207 D N 0.019 120.418 120.400 -0.003 0.000 2.249 207 D HA 0.085 4.724 4.640 -0.001 0.000 0.205 207 D C 0.149 176.518 176.300 0.114 0.000 0.962 207 D CA 1.373 55.416 54.000 0.072 0.000 0.860 207 D CB 0.394 41.215 40.800 0.035 0.000 0.955 207 D HN 0.458 nan 8.370 nan 0.000 0.505 208 K N 0.135 120.556 120.400 0.036 0.000 2.513 208 K HA 0.387 4.706 4.320 -0.001 0.000 0.251 208 K C -1.751 174.816 176.600 -0.056 0.000 0.939 208 K CA -0.510 55.803 56.287 0.044 0.000 0.793 208 K CB 2.261 34.777 32.500 0.027 0.000 1.241 208 K HN -0.347 nan 8.250 nan 0.000 0.431 209 V N 5.919 125.802 119.914 -0.052 0.000 2.409 209 V HA 0.529 4.648 4.120 -0.001 0.000 0.291 209 V C -0.430 175.760 176.094 0.161 0.000 1.020 209 V CA -0.657 61.610 62.300 -0.055 0.000 0.848 209 V CB 1.238 32.911 31.823 -0.251 0.000 0.990 209 V HN 0.672 nan 8.190 nan 0.000 0.430 210 I N 5.327 125.991 120.570 0.156 0.000 2.382 210 I HA 0.395 4.564 4.170 -0.001 0.000 0.285 210 I C -0.479 175.792 176.117 0.258 0.000 1.007 210 I CA -0.688 60.736 61.300 0.208 0.000 1.142 210 I CB 1.884 39.959 38.000 0.125 0.000 1.289 210 I HN 0.277 nan 8.210 nan 0.000 0.453 211 V N 5.275 125.414 119.914 0.375 0.000 2.318 211 V HA 0.254 4.373 4.120 -0.001 0.000 0.271 211 V C 0.305 176.512 176.094 0.187 0.000 1.030 211 V CA -0.311 62.131 62.300 0.237 0.000 0.844 211 V CB 0.992 32.883 31.823 0.114 0.000 1.015 211 V HN 0.686 nan 8.190 nan 0.000 0.460 212 T N 4.160 118.789 114.554 0.125 0.000 2.733 212 T HA 0.471 4.820 4.350 -0.001 0.000 0.294 212 T C 0.022 174.759 174.700 0.062 0.000 0.956 212 T CA -0.020 62.139 62.100 0.097 0.000 0.987 212 T CB 1.176 70.086 68.868 0.070 0.000 0.920 212 T HN 0.644 nan 8.240 nan 0.000 0.470 213 S N 2.259 118.003 115.700 0.075 0.000 2.599 213 S HA 0.761 5.230 4.470 -0.001 0.000 0.287 213 S C -1.415 173.233 174.600 0.080 0.000 1.105 213 S CA -0.862 57.368 58.200 0.050 0.000 0.899 213 S CB 1.370 64.579 63.200 0.015 0.000 1.100 213 S HN 0.577 nan 8.310 nan 0.000 0.482 214 K N 2.413 122.849 120.400 0.059 0.000 2.637 214 K HA 0.371 4.690 4.320 -0.001 0.000 0.248 214 K C -1.549 175.094 176.600 0.072 0.000 0.971 214 K CA -0.513 55.817 56.287 0.071 0.000 0.858 214 K CB 0.668 33.185 32.500 0.027 0.000 1.170 214 K HN 0.769 nan 8.250 nan 0.000 0.443 215 H N 3.238 122.313 119.070 0.008 0.000 2.533 215 H HA 0.349 4.904 4.556 -0.001 0.000 0.343 215 H C 0.031 175.357 175.328 -0.003 0.000 1.160 215 H CA -0.365 55.676 56.048 -0.013 0.000 1.218 215 H CB 1.623 31.370 29.762 -0.025 0.000 1.566 215 H HN 0.652 nan 8.280 nan 0.000 0.522 216 N N 1.873 120.359 118.700 -0.357 0.000 2.289 216 N HA -0.140 4.599 4.740 -0.001 0.000 0.184 216 N C 0.436 175.978 175.510 0.053 0.000 1.016 216 N CA 0.766 53.731 53.050 -0.141 0.000 0.872 216 N CB 0.106 38.460 38.487 -0.222 0.000 0.973 216 N HN 0.529 nan 8.380 nan 0.000 0.433 217 N N 0.544 119.412 118.700 0.281 0.000 2.268 217 N HA 0.036 4.775 4.740 -0.001 0.000 0.204 217 N C -0.656 174.940 175.510 0.143 0.000 1.124 217 N CA 0.243 53.414 53.050 0.202 0.000 0.838 217 N CB 0.625 39.235 38.487 0.204 0.000 0.994 217 N HN 0.208 nan 8.380 nan 0.000 0.489 218 D N -0.917 119.577 120.400 0.157 0.000 2.615 218 D HA 0.145 4.784 4.640 -0.001 0.000 0.267 218 D C -0.574 175.814 176.300 0.146 0.000 1.236 218 D CA -0.288 53.796 54.000 0.140 0.000 0.839 218 D CB 1.653 42.526 40.800 0.123 0.000 1.380 218 D HN 0.041 nan 8.370 nan 0.000 0.433 219 T N -1.312 113.344 114.554 0.169 0.000 2.874 219 T HA 0.384 4.733 4.350 -0.001 0.000 0.281 219 T C 0.501 175.266 174.700 0.107 0.000 0.994 219 T CA -0.576 61.577 62.100 0.087 0.000 1.015 219 T CB 1.029 69.902 68.868 0.007 0.000 1.028 219 T HN 0.371 nan 8.240 nan 0.000 0.523 220 Q N 0.633 120.431 119.800 -0.003 0.000 2.386 220 Q HA 0.161 4.500 4.340 -0.001 0.000 0.282 220 Q C -0.956 174.938 176.000 -0.176 0.000 1.050 220 Q CA 0.508 56.311 55.803 0.001 0.000 0.918 220 Q CB 0.193 28.917 28.738 -0.024 0.000 1.266 220 Q HN 0.836 nan 8.270 nan 0.000 0.423 221 H N 1.019 120.113 119.070 0.041 0.000 2.985 221 H HA 0.568 5.123 4.556 -0.001 0.000 0.360 221 H C -1.152 174.224 175.328 0.080 0.000 1.221 221 H CA -0.593 55.491 56.048 0.060 0.000 1.121 221 H CB 1.372 31.174 29.762 0.067 0.000 1.854 221 H HN 0.512 nan 8.280 nan 0.000 0.551 222 I N 1.197 121.906 120.570 0.232 0.000 2.499 222 I HA 0.171 4.340 4.170 -0.001 0.000 0.288 222 I C -1.338 174.948 176.117 0.282 0.000 1.048 222 I CA -0.495 60.928 61.300 0.206 0.000 1.062 222 I CB 1.763 39.837 38.000 0.123 0.000 1.238 222 I HN 0.450 nan 8.210 nan 0.000 0.426 223 W N 7.483 128.838 121.300 0.092 0.000 2.529 223 W HA 0.591 5.250 4.660 -0.002 0.000 0.321 223 W C -0.746 175.841 176.519 0.114 0.000 1.047 223 W CA -0.139 57.271 57.345 0.109 0.000 1.216 223 W CB 1.360 30.840 29.460 0.034 0.000 1.357 223 W HN 0.512 nan 8.180 nan 0.000 0.489 224 E N 3.355 123.314 120.200 -0.402 0.000 2.340 224 E HA 0.717 5.066 4.350 -0.001 0.000 0.273 224 E C -1.488 174.682 176.600 -0.717 0.000 0.891 224 E CA -1.088 55.080 56.400 -0.386 0.000 0.757 224 E CB 2.125 31.756 29.700 -0.116 0.000 1.231 224 E HN 0.208 nan 8.360 nan 0.000 0.439 225 S N 1.081 116.535 115.700 -0.410 0.000 2.562 225 S HA 0.265 4.734 4.470 -0.001 0.000 0.274 225 S C -1.268 173.438 174.600 0.176 0.000 1.160 225 S CA -0.493 57.600 58.200 -0.179 0.000 0.933 225 S CB 0.860 63.929 63.200 -0.217 0.000 1.100 225 S HN 0.654 nan 8.310 nan 0.000 0.468 226 D N 2.940 123.416 120.400 0.127 0.000 2.395 226 D HA 0.122 4.761 4.640 -0.001 0.000 0.226 226 D C 1.020 177.363 176.300 0.071 0.000 1.146 226 D CA 0.679 54.782 54.000 0.172 0.000 0.830 226 D CB -0.201 40.641 40.800 0.071 0.000 0.958 226 D HN 1.164 nan 8.370 nan 0.000 0.501 227 S N -0.546 115.133 115.700 -0.035 0.000 2.981 227 S HA -0.300 4.169 4.470 -0.001 0.000 0.274 227 S C 0.686 175.204 174.600 -0.136 0.000 1.297 227 S CA 1.151 59.133 58.200 -0.363 0.000 1.266 227 S CB -2.319 60.308 63.200 -0.954 0.000 1.542 227 S HN 0.407 nan 8.310 nan 0.000 0.674 228 N N 2.185 120.858 118.700 -0.046 0.000 2.322 228 N HA 0.262 5.001 4.740 -0.001 0.000 0.181 228 N C 0.534 176.046 175.510 0.005 0.000 1.088 228 N CA 1.036 54.072 53.050 -0.024 0.000 0.885 228 N CB 0.303 38.775 38.487 -0.025 0.000 1.013 228 N HN 1.052 nan 8.380 nan 0.000 0.472 229 E N -0.797 119.424 120.200 0.035 0.000 2.388 229 E HA 0.392 4.741 4.350 -0.001 0.000 0.269 229 E C -1.496 175.167 176.600 0.105 0.000 1.172 229 E CA -1.005 55.412 56.400 0.029 0.000 0.887 229 E CB 1.147 30.808 29.700 -0.066 0.000 1.544 229 E HN -0.081 nan 8.360 nan 0.000 0.451 230 F N -0.674 119.207 119.950 -0.116 0.000 2.693 230 F HA 0.792 5.318 4.527 -0.001 0.000 0.309 230 F C -1.549 174.110 175.800 -0.235 0.000 1.129 230 F CA -0.293 57.520 58.000 -0.311 0.000 0.948 230 F CB 1.979 40.698 39.000 -0.467 0.000 1.315 230 F HN 0.712 nan 8.300 nan 0.000 0.447 231 S N 1.397 117.009 115.700 -0.147 0.000 2.571 231 S HA 0.812 5.281 4.470 -0.001 0.000 0.284 231 S C -1.879 172.754 174.600 0.054 0.000 1.128 231 S CA -0.660 57.491 58.200 -0.082 0.000 0.970 231 S CB 1.524 64.669 63.200 -0.093 0.000 1.039 231 S HN 0.908 nan 8.310 nan 0.000 0.485 232 V N 4.740 124.754 119.914 0.167 0.000 2.357 232 V HA 0.564 4.684 4.120 -0.001 0.000 0.284 232 V C 0.088 176.294 176.094 0.186 0.000 1.018 232 V CA -0.658 61.788 62.300 0.243 0.000 0.841 232 V CB 0.677 32.707 31.823 0.346 0.000 0.991 232 V HN 0.964 nan 8.190 nan 0.000 0.437 233 I N 2.129 122.804 120.570 0.174 0.000 2.797 233 I HA 0.994 5.163 4.170 -0.001 0.000 0.307 233 I C 0.323 176.516 176.117 0.126 0.000 1.033 233 I CA -0.840 60.537 61.300 0.128 0.000 1.071 233 I CB 2.012 40.047 38.000 0.059 0.000 1.255 233 I HN 0.564 nan 8.210 nan 0.000 0.445 234 A N 2.825 125.653 122.820 0.013 0.000 2.407 234 A HA 0.158 4.477 4.320 -0.001 0.000 0.248 234 A C -0.184 177.317 177.584 -0.138 0.000 1.082 234 A CA -0.206 51.689 52.037 -0.237 0.000 0.785 234 A CB 0.124 18.988 19.000 -0.226 0.000 1.020 234 A HN 0.822 nan 8.150 nan 0.000 0.489 235 D N 2.719 123.014 120.400 -0.174 0.000 2.338 235 D HA 0.186 4.825 4.640 -0.001 0.000 0.255 235 D C -1.177 175.083 176.300 -0.066 0.000 1.237 235 D CA -1.586 52.366 54.000 -0.079 0.000 0.883 235 D CB 1.052 41.816 40.800 -0.059 0.000 1.087 235 D HN 0.227 nan 8.370 nan 0.000 0.485 236 P HA -0.145 nan 4.420 nan 0.000 0.217 236 P C 0.965 178.246 177.300 -0.032 0.000 1.148 236 P CA 0.890 63.970 63.100 -0.033 0.000 0.828 236 P CB 0.334 32.021 31.700 -0.022 0.000 0.783 237 R N -0.787 119.694 120.500 -0.031 0.000 2.280 237 R HA 0.201 4.540 4.340 -0.001 0.000 0.207 237 R C 1.476 177.756 176.300 -0.033 0.000 1.043 237 R CA 0.621 56.702 56.100 -0.030 0.000 1.006 237 R CB -0.582 29.700 30.300 -0.030 0.000 0.885 237 R HN 0.251 nan 8.270 nan 0.000 0.467 238 G N 1.333 110.108 108.800 -0.041 0.000 2.584 238 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.229 238 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.229 238 G C -0.694 174.184 174.900 -0.038 0.000 1.320 238 G CA -0.208 44.867 45.100 -0.042 0.000 0.891 238 G HN 0.370 nan 8.290 nan 0.000 0.573 239 N N 1.340 120.022 118.700 -0.030 0.000 2.605 239 N HA 0.290 5.029 4.740 -0.001 0.000 0.282 239 N C 1.812 177.308 175.510 -0.024 0.000 1.206 239 N CA 1.177 54.214 53.050 -0.022 0.000 1.074 239 N CB 0.058 38.535 38.487 -0.016 0.000 1.434 239 N HN 0.952 nan 8.380 nan 0.000 0.506 240 T N -0.511 114.027 114.554 -0.026 0.000 3.067 240 T HA 0.046 4.395 4.350 -0.001 0.000 0.257 240 T C 1.587 176.268 174.700 -0.032 0.000 1.105 240 T CA 0.428 62.510 62.100 -0.031 0.000 1.104 240 T CB -0.055 68.791 68.868 -0.037 0.000 0.925 240 T HN 0.349 nan 8.240 nan 0.000 0.498 241 L N 0.212 121.419 121.223 -0.027 0.000 2.416 241 L HA 0.363 4.702 4.340 -0.001 0.000 0.216 241 L C 2.516 179.366 176.870 -0.034 0.000 1.098 241 L CA 0.548 55.369 54.840 -0.031 0.000 0.840 241 L CB -0.726 41.319 42.059 -0.023 0.000 0.981 241 L HN 0.570 nan 8.230 nan 0.000 0.462 242 G N 0.879 109.661 108.800 -0.028 0.000 4.236 242 G HA2 -0.362 3.597 3.960 -0.001 0.000 0.222 242 G HA3 -0.362 3.597 3.960 -0.001 0.000 0.222 242 G C 0.591 175.469 174.900 -0.036 0.000 1.354 242 G CA 0.633 45.714 45.100 -0.031 0.000 0.966 242 G HN 0.373 nan 8.290 nan 0.000 0.624 243 R N 0.014 120.486 120.500 -0.046 0.000 2.680 243 R HA 0.565 4.904 4.340 -0.001 0.000 0.269 243 R C 0.221 176.486 176.300 -0.060 0.000 1.026 243 R CA 0.687 56.752 56.100 -0.059 0.000 0.889 243 R CB 1.135 31.385 30.300 -0.083 0.000 1.241 243 R HN 2.235 nan 8.270 nan 0.000 0.463 244 G N 0.630 109.396 108.800 -0.057 0.000 2.342 244 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.220 244 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.220 244 G C -1.487 173.390 174.900 -0.038 0.000 1.243 244 G CA -0.354 44.709 45.100 -0.061 0.000 1.083 244 G HN 0.674 nan 8.290 nan 0.000 0.500 245 T N -0.000 114.529 114.554 -0.041 0.000 2.956 245 T HA 0.688 5.037 4.350 -0.001 0.000 0.312 245 T C -0.869 173.828 174.700 -0.005 0.000 1.151 245 T CA -0.172 61.912 62.100 -0.026 0.000 1.024 245 T CB 2.026 70.861 68.868 -0.055 0.000 1.140 245 T HN 0.877 nan 8.240 nan 0.000 0.473 246 T N 3.246 117.815 114.554 0.024 0.000 2.809 246 T HA 0.455 4.804 4.350 -0.001 0.000 0.284 246 T C -0.228 174.532 174.700 0.100 0.000 0.992 246 T CA -0.703 61.433 62.100 0.060 0.000 0.957 246 T CB 0.490 69.389 68.868 0.052 0.000 0.942 246 T HN 0.414 nan 8.240 nan 0.000 0.439 247 I N 4.012 124.653 120.570 0.118 0.000 2.287 247 I HA 0.224 4.393 4.170 -0.001 0.000 0.290 247 I C 0.627 176.827 176.117 0.138 0.000 1.069 247 I CA -0.406 60.976 61.300 0.138 0.000 1.237 247 I CB -0.134 37.953 38.000 0.146 0.000 1.418 247 I HN 0.521 nan 8.210 nan 0.000 0.481 248 T N 7.683 122.326 114.554 0.150 0.000 2.728 248 T HA 0.514 4.863 4.350 -0.001 0.000 0.296 248 T C 0.348 175.046 174.700 -0.003 0.000 0.940 248 T CA -0.356 61.814 62.100 0.118 0.000 1.013 248 T CB 0.832 69.838 68.868 0.230 0.000 0.912 248 T HN 0.260 nan 8.240 nan 0.000 0.484 249 L N 3.719 124.885 121.223 -0.096 0.000 2.272 249 L HA 0.462 4.801 4.340 -0.001 0.000 0.289 249 L C -0.073 176.716 176.870 -0.135 0.000 1.032 249 L CA -1.116 53.638 54.840 -0.144 0.000 0.810 249 L CB 1.378 43.315 42.059 -0.204 0.000 1.205 249 L HN 0.331 nan 8.230 nan 0.000 0.422 250 V N 5.426 125.279 119.914 -0.103 0.000 2.356 250 V HA 0.182 4.301 4.120 -0.001 0.000 0.258 250 V C 0.567 176.610 176.094 -0.085 0.000 1.065 250 V CA -0.245 62.011 62.300 -0.073 0.000 0.935 250 V CB 0.562 32.364 31.823 -0.035 0.000 1.061 250 V HN 0.529 nan 8.190 nan 0.000 0.484 251 L N 4.983 126.154 121.223 -0.087 0.000 2.426 251 L HA 0.304 4.643 4.340 -0.001 0.000 0.271 251 L C 0.920 177.760 176.870 -0.050 0.000 1.169 251 L CA -0.241 54.543 54.840 -0.094 0.000 0.836 251 L CB 0.506 42.524 42.059 -0.067 0.000 1.112 251 L HN 0.539 nan 8.230 nan 0.000 0.465 252 K N 1.626 121.995 120.400 -0.052 0.000 2.336 252 K HA -0.051 4.269 4.320 -0.001 0.000 0.262 252 K C 1.073 177.675 176.600 0.005 0.000 0.992 252 K CA 0.016 56.293 56.287 -0.016 0.000 0.927 252 K CB 0.537 33.029 32.500 -0.014 0.000 0.956 252 K HN 0.650 nan 8.250 nan 0.000 0.495 253 E N 1.553 121.759 120.200 0.010 0.000 2.409 253 E HA -0.180 4.169 4.350 -0.001 0.000 0.198 253 E C 0.816 177.430 176.600 0.023 0.000 1.024 253 E CA 1.019 57.429 56.400 0.015 0.000 0.861 253 E CB 0.099 29.806 29.700 0.012 0.000 0.788 253 E HN 0.578 nan 8.360 nan 0.000 0.521 254 E N 0.798 121.015 120.200 0.028 0.000 2.481 254 E HA 0.120 4.469 4.350 -0.001 0.000 0.198 254 E C 0.825 177.464 176.600 0.064 0.000 1.027 254 E CA 0.414 56.836 56.400 0.037 0.000 0.900 254 E CB 0.793 30.513 29.700 0.035 0.000 0.993 254 E HN 0.273 nan 8.360 nan 0.000 0.482 255 A N 0.878 123.747 122.820 0.082 0.000 2.637 255 A HA 0.322 4.641 4.320 -0.001 0.000 0.293 255 A C 1.274 178.965 177.584 0.178 0.000 1.216 255 A CA -0.369 51.780 52.037 0.187 0.000 0.956 255 A CB 0.085 19.189 19.000 0.174 0.000 1.174 255 A HN 0.092 nan 8.150 nan 0.000 0.525 256 S N 0.797 116.545 115.700 0.080 0.000 2.547 256 S HA -0.096 4.373 4.470 -0.001 0.000 0.235 256 S C 1.032 175.655 174.600 0.038 0.000 0.980 256 S CA 1.068 59.302 58.200 0.058 0.000 0.941 256 S CB -0.163 63.056 63.200 0.032 0.000 0.763 256 S HN 0.635 nan 8.310 nan 0.000 0.532 257 D N 0.452 120.839 120.400 -0.022 0.000 2.269 257 D HA -0.029 4.610 4.640 -0.001 0.000 0.208 257 D C 0.704 176.907 176.300 -0.163 0.000 0.963 257 D CA 0.793 54.714 54.000 -0.132 0.000 0.864 257 D CB -0.184 40.466 40.800 -0.250 0.000 0.936 257 D HN 0.529 nan 8.370 nan 0.000 0.505 258 Y N 0.268 120.615 120.300 0.078 0.000 2.502 258 Y HA 0.165 4.714 4.550 -0.001 0.000 0.295 258 Y C 2.007 177.968 175.900 0.102 0.000 1.193 258 Y CA 0.024 58.198 58.100 0.123 0.000 1.295 258 Y CB -0.037 38.523 38.460 0.167 0.000 1.059 258 Y HN -0.082 nan 8.280 nan 0.000 0.514 259 L N -0.576 120.748 121.223 0.169 0.000 2.477 259 L HA 0.044 4.384 4.340 -0.001 0.000 0.220 259 L C 0.470 177.412 176.870 0.120 0.000 1.106 259 L CA 0.215 55.132 54.840 0.129 0.000 0.851 259 L CB 0.044 42.155 42.059 0.087 0.000 0.994 259 L HN 0.022 nan 8.230 nan 0.000 0.462 260 E N 1.125 121.381 120.200 0.093 0.000 2.290 260 E HA 0.048 4.397 4.350 -0.001 0.000 0.277 260 E C 1.024 177.684 176.600 0.100 0.000 1.035 260 E CA -0.012 56.436 56.400 0.080 0.000 0.873 260 E CB 1.686 31.407 29.700 0.034 0.000 1.029 260 E HN 0.184 nan 8.360 nan 0.000 0.419 261 L N 2.149 123.440 121.223 0.115 0.000 2.043 261 L HA -0.253 4.086 4.340 -0.001 0.000 0.212 261 L C 1.332 178.248 176.870 0.076 0.000 1.075 261 L CA 1.375 56.287 54.840 0.120 0.000 0.752 261 L CB -0.016 42.111 42.059 0.113 0.000 0.891 261 L HN 0.404 nan 8.230 nan 0.000 0.432 262 D N -1.263 119.162 120.400 0.041 0.000 2.183 262 D HA -0.124 4.515 4.640 -0.001 0.000 0.203 262 D C 2.112 178.423 176.300 0.018 0.000 0.969 262 D CA 1.421 55.431 54.000 0.016 0.000 0.842 262 D CB -0.198 40.600 40.800 -0.003 0.000 0.957 262 D HN 0.293 nan 8.370 nan 0.000 0.484 263 T N 1.604 116.171 114.554 0.022 0.000 2.708 263 T HA -0.091 4.258 4.350 -0.001 0.000 0.266 263 T C 2.027 176.765 174.700 0.065 0.000 1.037 263 T CA 0.428 62.536 62.100 0.013 0.000 1.146 263 T CB 0.027 68.875 68.868 -0.034 0.000 0.865 263 T HN 0.059 nan 8.240 nan 0.000 0.435 264 I N 1.459 122.096 120.570 0.112 0.000 2.142 264 I HA -0.125 4.044 4.170 -0.001 0.000 0.240 264 I C 2.378 178.561 176.117 0.110 0.000 1.078 264 I CA 1.546 62.941 61.300 0.159 0.000 1.343 264 I CB -0.951 37.167 38.000 0.196 0.000 1.046 264 I HN 0.290 nan 8.210 nan 0.000 0.405 265 K N 0.390 120.841 120.400 0.085 0.000 2.059 265 K HA -0.256 4.063 4.320 -0.001 0.000 0.212 265 K C 1.995 178.603 176.600 0.013 0.000 1.050 265 K CA 1.732 58.051 56.287 0.054 0.000 0.927 265 K CB -0.322 32.199 32.500 0.035 0.000 0.714 265 K HN 0.281 nan 8.250 nan 0.000 0.447 266 N N 1.265 119.965 118.700 -0.001 0.000 2.069 266 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 266 N C 1.775 177.237 175.510 -0.081 0.000 1.031 266 N CA 1.375 54.401 53.050 -0.040 0.000 0.852 266 N CB -0.106 38.362 38.487 -0.033 0.000 1.018 266 N HN 0.134 nan 8.380 nan 0.000 0.423 267 L N 0.144 121.348 121.223 -0.032 0.000 2.005 267 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 267 L C 2.520 179.349 176.870 -0.068 0.000 1.072 267 L CA 0.702 55.506 54.840 -0.060 0.000 0.744 267 L CB -0.637 41.510 42.059 0.147 0.000 0.895 267 L HN -0.052 nan 8.230 nan 0.000 0.433 268 V N 0.302 120.240 119.914 0.040 0.000 2.219 268 V HA -0.396 3.723 4.120 -0.001 0.000 0.248 268 V C 2.568 178.652 176.094 -0.016 0.000 1.053 268 V CA 2.256 64.590 62.300 0.057 0.000 1.009 268 V CB -0.621 31.245 31.823 0.072 0.000 0.636 268 V HN 0.443 nan 8.190 nan 0.000 0.445 269 K N -0.030 120.339 120.400 -0.052 0.000 2.127 269 K HA -0.316 4.004 4.320 -0.001 0.000 0.208 269 K C 2.254 178.763 176.600 -0.151 0.000 1.047 269 K CA 2.305 58.538 56.287 -0.091 0.000 0.927 269 K CB -0.196 32.255 32.500 -0.082 0.000 0.716 269 K HN 0.463 nan 8.250 nan 0.000 0.450 270 K N -0.372 119.883 120.400 -0.241 0.000 2.025 270 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 270 K C 1.477 177.891 176.600 -0.310 0.000 1.049 270 K CA 1.650 57.721 56.287 -0.361 0.000 0.933 270 K CB -0.124 32.022 32.500 -0.590 0.000 0.714 270 K HN 0.263 nan 8.250 nan 0.000 0.438 271 Y N 0.211 120.492 120.300 -0.033 0.000 2.490 271 Y HA 0.116 4.665 4.550 -0.001 0.000 0.281 271 Y C 2.030 177.917 175.900 -0.021 0.000 1.174 271 Y CA -0.211 57.878 58.100 -0.018 0.000 1.295 271 Y CB 0.592 39.029 38.460 -0.038 0.000 1.062 271 Y HN 0.080 nan 8.280 nan 0.000 0.522 272 S N -0.122 115.602 115.700 0.040 0.000 2.414 272 S HA -0.194 4.275 4.470 -0.001 0.000 0.227 272 S C 1.905 176.459 174.600 -0.077 0.000 1.022 272 S CA 0.632 58.827 58.200 -0.008 0.000 0.958 272 S CB -0.146 63.021 63.200 -0.055 0.000 0.797 272 S HN 0.497 nan 8.310 nan 0.000 0.493 273 Q N 0.237 119.920 119.800 -0.195 0.000 2.142 273 Q HA -0.214 4.125 4.340 -0.001 0.000 0.213 273 Q C 0.541 176.205 176.000 -0.559 0.000 1.004 273 Q CA 1.969 57.479 55.803 -0.489 0.000 0.883 273 Q CB -0.175 28.099 28.738 -0.773 0.000 0.939 273 Q HN 0.574 nan 8.270 nan 0.000 0.413 274 F N -0.345 119.649 119.950 0.074 0.000 2.639 274 F HA 0.265 4.792 4.527 -0.001 0.000 0.302 274 F C -0.068 175.798 175.800 0.111 0.000 1.097 274 F CA -0.517 57.561 58.000 0.130 0.000 1.294 274 F CB 0.517 39.661 39.000 0.240 0.000 1.027 274 F HN -0.039 nan 8.300 nan 0.000 0.550 275 I N 1.053 121.715 120.570 0.153 0.000 2.474 275 I HA 0.087 4.256 4.170 -0.001 0.000 0.287 275 I C 0.568 176.699 176.117 0.024 0.000 1.048 275 I CA 0.009 61.386 61.300 0.128 0.000 1.383 275 I CB 0.520 38.593 38.000 0.121 0.000 1.412 275 I HN 0.102 nan 8.210 nan 0.000 0.531 276 N N 5.223 123.895 118.700 -0.047 0.000 2.295 276 N HA 0.161 4.900 4.740 -0.001 0.000 0.221 276 N C -0.797 174.397 175.510 -0.526 0.000 1.129 276 N CA 0.232 53.115 53.050 -0.278 0.000 0.836 276 N CB 0.075 38.387 38.487 -0.292 0.000 1.040 276 N HN 0.340 nan 8.380 nan 0.000 0.494 277 F N 1.232 121.179 119.950 -0.005 0.000 2.529 277 F HA 0.403 4.929 4.527 -0.002 0.000 0.320 277 F C -2.013 173.734 175.800 -0.088 0.000 1.118 277 F CA -2.669 55.316 58.000 -0.026 0.000 0.915 277 F CB 1.888 40.881 39.000 -0.012 0.000 1.161 277 F HN -0.187 nan 8.300 nan 0.000 0.445 278 P HA 0.114 nan 4.420 nan 0.000 0.263 278 P C -0.520 176.574 177.300 -0.343 0.000 1.195 278 P CA 0.508 63.479 63.100 -0.215 0.000 0.762 278 P CB 0.668 32.262 31.700 -0.177 0.000 0.799 279 I N 4.733 125.050 120.570 -0.421 0.000 2.362 279 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 279 I C -0.122 175.765 176.117 -0.383 0.000 0.994 279 I CA -0.861 60.273 61.300 -0.277 0.000 1.158 279 I CB 0.727 38.674 38.000 -0.089 0.000 1.315 279 I HN 0.259 nan 8.210 nan 0.000 0.451 280 Y N 5.009 125.350 120.300 0.068 0.000 2.409 280 Y HA 0.614 5.163 4.550 -0.002 0.000 0.339 280 Y C -0.041 176.103 175.900 0.405 0.000 1.033 280 Y CA -1.009 57.215 58.100 0.207 0.000 1.094 280 Y CB 1.816 40.358 38.460 0.138 0.000 1.210 280 Y HN 0.144 nan 8.280 nan 0.000 0.456 281 V N 2.307 122.604 119.914 0.639 0.000 2.540 281 V HA 0.134 4.253 4.120 -0.001 0.000 0.302 281 V C -0.757 175.702 176.094 0.609 0.000 1.035 281 V CA -1.284 61.371 62.300 0.592 0.000 0.873 281 V CB 1.832 33.856 31.823 0.335 0.000 0.992 281 V HN 0.861 nan 8.190 nan 0.000 0.428 282 W N 6.083 127.554 121.300 0.285 0.000 2.659 282 W HA 0.370 5.029 4.660 -0.001 0.000 0.342 282 W C 0.184 176.838 176.519 0.225 0.000 1.287 282 W CA 0.152 57.441 57.345 -0.093 0.000 1.460 282 W CB 0.876 30.105 29.460 -0.385 0.000 1.503 282 W HN 0.775 nan 8.180 nan 0.000 0.483 283 S N 3.073 118.663 115.700 -0.182 0.000 2.709 283 S HA 0.672 5.141 4.470 -0.001 0.000 0.302 283 S C -0.280 173.848 174.600 -0.787 0.000 1.127 283 S CA -0.843 57.212 58.200 -0.241 0.000 0.905 283 S CB 1.708 64.819 63.200 -0.149 0.000 1.151 283 S HN 0.390 nan 8.310 nan 0.000 0.510 284 S N -0.650 114.347 115.700 -1.172 0.000 2.651 284 S HA 0.937 5.406 4.470 -0.001 0.000 0.291 284 S C -0.384 173.803 174.600 -0.689 0.000 1.141 284 S CA -0.530 56.839 58.200 -1.385 0.000 1.027 284 S CB 1.001 63.115 63.200 -1.809 0.000 1.043 284 S HN 1.438 nan 8.310 nan 0.000 0.530 285 K N 0.524 120.593 120.400 -0.553 0.000 2.527 285 K HA 0.752 5.071 4.320 -0.001 0.000 0.260 285 K C -0.420 176.025 176.600 -0.257 0.000 0.937 285 K CA -0.859 55.232 56.287 -0.327 0.000 0.826 285 K CB 1.203 33.555 32.500 -0.247 0.000 1.359 285 K HN 0.830 nan 8.250 nan 0.000 0.434 329 T N 1.849 116.371 114.554 -0.054 0.000 2.779 329 T HA 0.520 4.869 4.350 -0.001 0.000 0.296 329 T C -0.346 174.303 174.700 -0.085 0.000 0.938 329 T CA -0.226 61.813 62.100 -0.103 0.000 1.119 329 T CB 0.193 69.033 68.868 -0.046 0.000 0.891 329 T HN 0.648 nan 8.240 nan 0.000 0.526 330 V N 4.034 123.834 119.914 -0.190 0.000 2.531 330 V HA 0.420 4.540 4.120 -0.001 0.000 0.301 330 V C -0.839 175.058 176.094 -0.329 0.000 1.034 330 V CA -1.266 60.948 62.300 -0.143 0.000 0.865 330 V CB 1.545 33.302 31.823 -0.111 0.000 0.995 330 V HN 0.862 nan 8.190 nan 0.000 0.424 331 W N 2.742 123.860 121.300 -0.305 0.000 2.417 331 W HA 0.697 5.356 4.660 -0.001 0.000 0.317 331 W C 0.089 176.020 176.519 -0.979 0.000 1.121 331 W CA 0.298 57.243 57.345 -0.666 0.000 1.208 331 W CB 1.325 30.417 29.460 -0.613 0.000 1.253 331 W HN 0.611 nan 8.180 nan 0.000 0.533 332 D N 0.537 120.276 120.400 -1.102 0.000 2.692 332 D HA 0.323 4.962 4.640 -0.001 0.000 0.303 332 D C -1.799 174.083 176.300 -0.696 0.000 1.278 332 D CA -0.949 52.505 54.000 -0.910 0.000 0.852 332 D CB 0.815 41.444 40.800 -0.285 0.000 1.375 332 D HN 0.241 nan 8.370 nan 0.000 0.453 333 W N 1.386 122.711 121.300 0.041 0.000 2.304 333 W HA 0.338 4.997 4.660 -0.001 0.000 0.313 333 W C 0.478 177.085 176.519 0.148 0.000 1.323 333 W CA -0.308 57.153 57.345 0.192 0.000 1.223 333 W CB 0.580 30.099 29.460 0.098 0.000 1.237 333 W HN 0.143 nan 8.180 nan 0.000 0.535 334 E N 4.029 124.500 120.200 0.452 0.000 2.129 334 E HA 0.196 4.545 4.350 -0.001 0.000 0.268 334 E C -0.904 175.916 176.600 0.367 0.000 0.900 334 E CA -1.146 55.437 56.400 0.304 0.000 0.755 334 E CB 0.997 30.771 29.700 0.123 0.000 1.117 334 E HN 0.370 nan 8.360 nan 0.000 0.410 335 L N 4.617 126.044 121.223 0.341 0.000 2.514 335 L HA -0.006 4.333 4.340 -0.001 0.000 0.280 335 L C 0.460 177.322 176.870 -0.012 0.000 1.223 335 L CA 0.769 55.641 54.840 0.053 0.000 0.864 335 L CB 0.584 42.669 42.059 0.043 0.000 1.118 335 L HN 0.816 nan 8.230 nan 0.000 0.494 336 M N 2.635 122.174 119.600 -0.102 0.000 2.449 336 M HA 0.194 4.673 4.480 -0.001 0.000 0.262 336 M C -0.147 176.098 176.300 -0.093 0.000 1.152 336 M CA 0.237 55.499 55.300 -0.063 0.000 1.104 336 M CB -0.613 31.966 32.600 -0.036 0.000 1.416 336 M HN 0.843 nan 8.290 nan 0.000 0.519 337 N N -0.524 118.100 118.700 -0.128 0.000 2.831 337 N HA 0.211 4.950 4.740 -0.001 0.000 0.276 337 N C -1.613 173.817 175.510 -0.134 0.000 1.416 337 N CA -0.440 52.530 53.050 -0.133 0.000 0.799 337 N CB 1.221 39.630 38.487 -0.131 0.000 1.554 337 N HN -0.280 nan 8.380 nan 0.000 0.541 338 D N 0.523 120.835 120.400 -0.145 0.000 2.412 338 D HA 0.255 4.894 4.640 -0.001 0.000 0.224 338 D C 0.986 177.192 176.300 -0.157 0.000 1.093 338 D CA -0.575 53.340 54.000 -0.142 0.000 0.850 338 D CB 0.566 41.277 40.800 -0.149 0.000 1.046 338 D HN 0.615 nan 8.370 nan 0.000 0.507 339 I N 2.980 123.465 120.570 -0.141 0.000 2.502 339 I HA -0.179 3.991 4.170 -0.001 0.000 0.258 339 I C 0.906 176.902 176.117 -0.200 0.000 1.172 339 I CA 0.811 62.018 61.300 -0.156 0.000 1.430 339 I CB 0.079 38.008 38.000 -0.117 0.000 1.086 339 I HN 0.180 nan 8.210 nan 0.000 0.440 340 K N 2.663 122.944 120.400 -0.198 0.000 2.378 340 K HA 0.177 4.496 4.320 -0.001 0.000 0.288 340 K C -2.252 174.130 176.600 -0.363 0.000 1.057 340 K CA -1.628 54.511 56.287 -0.245 0.000 0.971 340 K CB 0.561 32.946 32.500 -0.191 0.000 0.975 340 K HN 0.004 nan 8.250 nan 0.000 0.475 341 P HA -0.006 nan 4.420 nan 0.000 0.272 341 P C 0.563 177.343 177.300 -0.866 0.000 1.230 341 P CA -0.234 62.282 63.100 -0.974 0.000 0.788 341 P CB 0.478 31.083 31.700 -1.825 0.000 0.949 342 I N -0.983 119.113 120.570 -0.789 0.000 2.500 342 I HA -0.026 4.143 4.170 -0.001 0.000 0.252 342 I C 1.482 177.317 176.117 -0.470 0.000 1.142 342 I CA 0.574 61.570 61.300 -0.506 0.000 1.451 342 I CB -0.813 36.962 38.000 -0.375 0.000 1.093 342 I HN 0.349 nan 8.210 nan 0.000 0.430 343 W N 1.037 122.089 121.300 -0.413 0.000 2.825 343 W HA 0.125 4.785 4.660 -0.001 0.000 0.243 343 W C 1.704 178.171 176.519 -0.085 0.000 1.293 343 W CA 0.187 57.300 57.345 -0.387 0.000 1.403 343 W CB -0.884 28.360 29.460 -0.361 0.000 1.134 343 W HN 0.083 nan 8.180 nan 0.000 0.666 344 Q N 1.007 120.621 119.800 -0.309 0.000 2.356 344 Q HA 0.170 4.509 4.340 -0.001 0.000 0.205 344 Q C 0.412 176.372 176.000 -0.065 0.000 0.901 344 Q CA 0.387 56.112 55.803 -0.129 0.000 0.938 344 Q CB 0.101 28.679 28.738 -0.266 0.000 1.081 344 Q HN 0.406 nan 8.270 nan 0.000 0.517 345 R N 1.417 121.875 120.500 -0.069 0.000 2.531 345 R HA 0.250 4.590 4.340 -0.001 0.000 0.273 345 R C -2.298 174.038 176.300 0.060 0.000 1.070 345 R CA -1.642 54.440 56.100 -0.030 0.000 1.112 345 R CB -0.092 30.159 30.300 -0.080 0.000 1.049 345 R HN -0.087 nan 8.270 nan 0.000 0.508 346 P HA 0.069 nan 4.420 nan 0.000 0.271 346 P C -0.114 177.208 177.300 0.036 0.000 1.216 346 P CA 0.065 63.169 63.100 0.005 0.000 0.771 346 P CB 1.062 32.757 31.700 -0.007 0.000 0.864 347 S N 2.156 117.853 115.700 -0.005 0.000 2.359 347 S HA -0.232 4.237 4.470 -0.001 0.000 0.224 347 S C 2.230 176.908 174.600 0.131 0.000 1.035 347 S CA 2.051 60.306 58.200 0.091 0.000 1.018 347 S CB -1.040 62.148 63.200 -0.019 0.000 0.876 347 S HN 0.663 nan 8.310 nan 0.000 0.448 348 K N 1.346 121.784 120.400 0.064 0.000 2.228 348 K HA -0.143 4.176 4.320 -0.001 0.000 0.205 348 K C 1.578 178.212 176.600 0.056 0.000 1.045 348 K CA 1.840 58.163 56.287 0.059 0.000 0.931 348 K CB -0.851 31.666 32.500 0.028 0.000 0.727 348 K HN 0.690 nan 8.250 nan 0.000 0.458 349 E N -0.588 119.638 120.200 0.043 0.000 2.472 349 E HA 0.112 4.461 4.350 -0.001 0.000 0.196 349 E C -0.572 176.026 176.600 -0.002 0.000 1.033 349 E CA -0.177 56.231 56.400 0.014 0.000 0.886 349 E CB 0.773 30.468 29.700 -0.008 0.000 0.944 349 E HN 0.308 nan 8.360 nan 0.000 0.492 350 V N 3.232 123.157 119.914 0.018 0.000 2.364 350 V HA 0.084 4.203 4.120 -0.001 0.000 0.272 350 V C 0.335 176.415 176.094 -0.024 0.000 1.036 350 V CA -0.616 61.620 62.300 -0.107 0.000 0.880 350 V CB 1.183 32.797 31.823 -0.347 0.000 0.991 350 V HN 0.061 nan 8.190 nan 0.000 0.460 351 E N 2.701 122.874 120.200 -0.045 0.000 2.390 351 E HA 0.006 4.355 4.350 -0.001 0.000 0.261 351 E C 0.717 177.398 176.600 0.136 0.000 1.076 351 E CA 0.002 56.438 56.400 0.060 0.000 0.905 351 E CB 1.183 30.903 29.700 0.033 0.000 0.984 351 E HN 0.814 nan 8.360 nan 0.000 0.427 352 D N 1.248 121.797 120.400 0.249 0.000 2.264 352 D HA -0.154 4.486 4.640 -0.001 0.000 0.208 352 D C 0.716 177.155 176.300 0.233 0.000 0.966 352 D CA 0.986 55.195 54.000 0.349 0.000 0.864 352 D CB 0.346 41.345 40.800 0.332 0.000 0.933 352 D HN 0.273 nan 8.370 nan 0.000 0.499 353 D N 0.406 120.902 120.400 0.159 0.000 2.117 353 D HA -0.138 4.501 4.640 -0.001 0.000 0.198 353 D C 1.868 178.256 176.300 0.147 0.000 0.982 353 D CA 0.828 54.910 54.000 0.137 0.000 0.828 353 D CB -0.280 40.581 40.800 0.103 0.000 0.967 353 D HN 0.468 nan 8.370 nan 0.000 0.464 354 E N -0.185 120.080 120.200 0.107 0.000 2.031 354 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 354 E C 2.165 178.852 176.600 0.145 0.000 0.994 354 E CA 0.768 57.255 56.400 0.144 0.000 0.800 354 E CB -0.239 29.459 29.700 -0.003 0.000 0.752 354 E HN 0.312 nan 8.360 nan 0.000 0.447 355 Y N 1.261 121.571 120.300 0.017 0.000 2.139 355 Y HA -0.275 4.274 4.550 -0.001 0.000 0.282 355 Y C 2.233 178.167 175.900 0.057 0.000 1.179 355 Y CA 1.510 59.544 58.100 -0.111 0.000 1.161 355 Y CB -0.250 37.746 38.460 -0.773 0.000 0.970 355 Y HN -0.049 nan 8.280 nan 0.000 0.511 356 K N -0.621 119.893 120.400 0.190 0.000 2.031 356 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 356 K C 2.449 179.125 176.600 0.127 0.000 1.049 356 K CA 0.989 57.387 56.287 0.185 0.000 0.939 356 K CB -0.428 32.178 32.500 0.177 0.000 0.717 356 K HN 0.242 nan 8.250 nan 0.000 0.438 357 A N 1.255 124.157 122.820 0.136 0.000 1.865 357 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 357 A C 2.051 179.500 177.584 -0.225 0.000 1.191 357 A CA 1.587 53.685 52.037 0.102 0.000 0.623 357 A CB -0.937 18.273 19.000 0.349 0.000 0.826 357 A HN 0.429 nan 8.150 nan 0.000 0.444 358 F N -0.850 118.717 119.950 -0.639 0.000 2.154 358 F HA -0.251 4.275 4.527 -0.002 0.000 0.301 358 F C 2.089 177.464 175.800 -0.709 0.000 1.087 358 F CA 2.140 59.450 58.000 -1.149 0.000 1.274 358 F CB -0.357 38.273 39.000 -0.617 0.000 1.009 358 F HN 0.408 nan 8.300 nan 0.000 0.485 359 Y N 1.333 121.175 120.300 -0.764 0.000 2.163 359 Y HA -0.142 4.407 4.550 -0.002 0.000 0.288 359 Y C 2.283 177.520 175.900 -1.103 0.000 1.136 359 Y CA 2.016 59.292 58.100 -1.373 0.000 1.147 359 Y CB -0.597 37.153 38.460 -1.183 0.000 0.987 359 Y HN -0.011 nan 8.280 nan 0.000 0.509 360 K N -0.085 119.906 120.400 -0.682 0.000 2.057 360 K HA -0.159 4.160 4.320 -0.001 0.000 0.207 360 K C 2.149 178.428 176.600 -0.535 0.000 1.049 360 K CA 1.639 57.604 56.287 -0.536 0.000 0.931 360 K CB -0.417 31.970 32.500 -0.187 0.000 0.714 360 K HN 0.409 nan 8.250 nan 0.000 0.440 361 S N 0.614 116.012 115.700 -0.503 0.000 2.660 361 S HA -0.081 4.388 4.470 -0.001 0.000 0.228 361 S C 0.950 175.385 174.600 -0.274 0.000 0.966 361 S CA 0.158 58.181 58.200 -0.295 0.000 0.940 361 S CB -0.586 62.528 63.200 -0.143 0.000 0.773 361 S HN 0.441 nan 8.310 nan 0.000 0.535 362 F N -0.286 119.359 119.950 -0.508 0.000 2.859 362 F HA 0.545 5.071 4.527 -0.001 0.000 0.324 362 F C 0.600 176.173 175.800 -0.379 0.000 1.158 362 F CA -0.124 57.626 58.000 -0.417 0.000 1.147 362 F CB 0.312 39.047 39.000 -0.442 0.000 1.137 362 F HN 0.271 nan 8.300 nan 0.000 0.516 363 S N -1.515 113.917 115.700 -0.446 0.000 2.760 363 S HA 0.462 4.931 4.470 -0.001 0.000 0.263 363 S C 0.893 175.331 174.600 -0.270 0.000 1.007 363 S CA 0.461 58.464 58.200 -0.329 0.000 1.358 363 S CB 0.028 62.927 63.200 -0.501 0.000 1.228 363 S HN 0.714 nan 8.310 nan 0.000 0.684 364 K N 1.960 122.196 120.400 -0.274 0.000 1.721 364 K HA -0.423 3.896 4.320 -0.001 0.000 0.121 364 K C 0.890 177.385 176.600 -0.174 0.000 1.152 364 K CA 3.283 59.461 56.287 -0.182 0.000 0.360 364 K CB -2.649 29.794 32.500 -0.097 0.000 0.626 364 K HN 0.949 nan 8.250 nan 0.000 0.878 365 E N -2.216 117.933 120.200 -0.085 0.000 4.537 365 E HA -0.255 4.094 4.350 -0.001 0.000 0.247 365 E C 0.682 177.274 176.600 -0.014 0.000 0.792 365 E CA 2.490 58.871 56.400 -0.032 0.000 1.356 365 E CB -1.648 28.048 29.700 -0.007 0.000 1.709 365 E HN 2.094 nan 8.360 nan 0.000 0.385 366 S N 1.211 116.883 115.700 -0.047 0.000 3.559 366 S HA -0.215 4.254 4.470 -0.001 0.000 0.369 366 S C -0.866 173.758 174.600 0.040 0.000 0.987 366 S CA 1.180 59.371 58.200 -0.015 0.000 1.187 366 S CB -1.150 62.049 63.200 -0.001 0.000 0.914 366 S HN 0.456 nan 8.310 nan 0.000 0.480 367 D N 0.179 120.630 120.400 0.084 0.000 2.619 367 D HA 0.532 5.171 4.640 -0.001 0.000 0.241 367 D C -0.538 175.864 176.300 0.170 0.000 1.087 367 D CA -0.895 53.172 54.000 0.112 0.000 0.851 367 D CB 0.526 41.384 40.800 0.097 0.000 1.474 367 D HN 0.027 nan 8.370 nan 0.000 0.478 368 D N 1.499 121.979 120.400 0.134 0.000 2.563 368 D HA 0.080 4.719 4.640 -0.001 0.000 0.229 368 D C -1.896 174.440 176.300 0.059 0.000 1.159 368 D CA -0.183 53.895 54.000 0.129 0.000 0.869 368 D CB -0.047 40.828 40.800 0.125 0.000 1.203 368 D HN 0.250 nan 8.370 nan 0.000 0.478 369 P HA 0.038 nan 4.420 nan 0.000 0.277 369 P C 0.722 178.025 177.300 0.006 0.000 1.240 369 P CA -0.491 62.419 63.100 -0.316 0.000 0.798 369 P CB 0.921 32.259 31.700 -0.603 0.000 0.979 370 M N 1.204 120.835 119.600 0.053 0.000 2.108 370 M HA -0.068 4.411 4.480 -0.001 0.000 0.261 370 M C 0.269 176.639 176.300 0.116 0.000 1.066 370 M CA 1.973 57.349 55.300 0.127 0.000 1.107 370 M CB -0.173 32.555 32.600 0.213 0.000 1.356 370 M HN 0.518 nan 8.290 nan 0.000 0.406 371 A N -0.882 122.005 122.820 0.111 0.000 2.577 371 A HA 0.524 4.843 4.320 -0.001 0.000 0.297 371 A C -1.780 175.846 177.584 0.071 0.000 1.060 371 A CA -0.837 51.218 52.037 0.030 0.000 0.697 371 A CB 0.614 19.597 19.000 -0.028 0.000 1.281 371 A HN 0.483 nan 8.150 nan 0.000 0.402 372 Y N -0.002 120.263 120.300 -0.059 0.000 2.524 372 Y HA 0.885 5.434 4.550 -0.002 0.000 0.344 372 Y C -0.809 174.948 175.900 -0.238 0.000 1.012 372 Y CA -1.750 56.200 58.100 -0.249 0.000 1.068 372 Y CB 1.298 39.535 38.460 -0.371 0.000 1.249 372 Y HN 0.688 nan 8.280 nan 0.000 0.468 373 I N 2.389 122.906 120.570 -0.088 0.000 2.545 373 I HA 0.427 4.596 4.170 -0.001 0.000 0.292 373 I C -1.587 174.629 176.117 0.164 0.000 1.040 373 I CA -0.634 60.673 61.300 0.011 0.000 1.068 373 I CB 1.824 39.866 38.000 0.070 0.000 1.251 373 I HN 0.948 nan 8.210 nan 0.000 0.424 374 H N 7.711 126.826 119.070 0.074 0.000 2.906 374 H HA 0.572 5.127 4.556 -0.002 0.000 0.324 374 H C -1.990 173.431 175.328 0.155 0.000 0.973 374 H CA -0.831 55.263 56.048 0.078 0.000 1.321 374 H CB 1.054 30.889 29.762 0.121 0.000 1.535 374 H HN 0.524 nan 8.280 nan 0.000 0.518 375 F N 1.610 121.638 119.950 0.130 0.000 2.613 375 F HA 0.463 4.989 4.527 -0.001 0.000 0.310 375 F C -1.173 174.612 175.800 -0.025 0.000 1.085 375 F CA -1.105 56.869 58.000 -0.043 0.000 0.945 375 F CB 1.956 40.931 39.000 -0.041 0.000 1.298 375 F HN 0.275 nan 8.300 nan 0.000 0.455 376 T N 1.636 116.210 114.554 0.033 0.000 2.779 376 T HA 0.766 5.115 4.350 -0.001 0.000 0.280 376 T C -0.716 173.971 174.700 -0.021 0.000 0.987 376 T CA -0.314 61.748 62.100 -0.065 0.000 0.966 376 T CB 0.645 69.480 68.868 -0.055 0.000 0.933 376 T HN 1.149 nan 8.240 nan 0.000 0.442 377 A N 4.813 127.500 122.820 -0.222 0.000 2.274 377 A HA 0.695 5.015 4.320 -0.001 0.000 0.309 377 A C 0.058 177.521 177.584 -0.202 0.000 1.226 377 A CA -0.640 51.232 52.037 -0.275 0.000 0.853 377 A CB 0.455 18.996 19.000 -0.765 0.000 1.146 377 A HN 0.808 nan 8.150 nan 0.000 0.518 378 E N 0.841 120.979 120.200 -0.102 0.000 2.212 378 E HA 0.732 5.081 4.350 -0.001 0.000 0.270 378 E C 0.593 177.173 176.600 -0.034 0.000 0.956 378 E CA 0.497 56.865 56.400 -0.055 0.000 0.825 378 E CB 1.882 31.561 29.700 -0.035 0.000 1.167 378 E HN 1.269 nan 8.360 nan 0.000 0.400 379 G N 1.586 110.382 108.800 -0.007 0.000 2.225 379 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.203 379 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.203 379 G C 0.709 175.630 174.900 0.034 0.000 1.335 379 G CA 0.032 45.138 45.100 0.011 0.000 1.183 379 G HN 0.490 nan 8.290 nan 0.000 0.488 380 E N -0.814 119.415 120.200 0.048 0.000 2.118 380 E HA 0.102 4.451 4.350 -0.001 0.000 0.195 380 E C 0.930 177.582 176.600 0.087 0.000 0.992 380 E CA 1.646 58.083 56.400 0.062 0.000 0.804 380 E CB 0.017 29.756 29.700 0.065 0.000 0.741 380 E HN 0.639 nan 8.360 nan 0.000 0.458 381 V N 0.443 120.428 119.914 0.119 0.000 2.769 381 V HA 0.331 4.451 4.120 -0.001 0.000 0.312 381 V C -0.773 175.413 176.094 0.153 0.000 1.061 381 V CA -0.304 62.098 62.300 0.169 0.000 0.931 381 V CB 2.019 33.994 31.823 0.253 0.000 1.010 381 V HN 0.287 nan 8.190 nan 0.000 0.433 382 T N 3.764 118.410 114.554 0.154 0.000 2.770 382 T HA 0.796 5.145 4.350 -0.001 0.000 0.283 382 T C -0.909 173.909 174.700 0.197 0.000 0.988 382 T CA -0.442 61.708 62.100 0.083 0.000 0.957 382 T CB 0.816 69.716 68.868 0.054 0.000 0.930 382 T HN 1.031 nan 8.240 nan 0.000 0.443 383 F N -0.335 119.647 119.950 0.053 0.000 2.641 383 F HA 0.746 5.272 4.527 -0.001 0.000 0.308 383 F C -0.887 174.910 175.800 -0.004 0.000 1.105 383 F CA -1.393 56.623 58.000 0.026 0.000 0.964 383 F CB 1.431 40.439 39.000 0.013 0.000 1.294 383 F HN 0.451 nan 8.300 nan 0.000 0.442 384 K N 1.298 121.789 120.400 0.152 0.000 2.109 384 K HA 0.793 5.112 4.320 -0.001 0.000 0.243 384 K C -0.706 175.925 176.600 0.053 0.000 1.006 384 K CA -1.039 55.276 56.287 0.048 0.000 0.917 384 K CB 1.667 34.274 32.500 0.178 0.000 1.081 384 K HN 0.808 nan 8.250 nan 0.000 0.468 385 S N 0.305 115.923 115.700 -0.137 0.000 2.597 385 S HA 0.494 4.964 4.470 -0.001 0.000 0.274 385 S C -1.933 172.540 174.600 -0.213 0.000 1.132 385 S CA -0.819 57.231 58.200 -0.249 0.000 0.835 385 S CB 0.747 63.732 63.200 -0.358 0.000 1.092 385 S HN 0.505 nan 8.310 nan 0.000 0.457 386 I N 2.847 123.345 120.570 -0.119 0.000 2.569 386 I HA 0.510 4.679 4.170 -0.001 0.000 0.290 386 I C -1.092 175.021 176.117 -0.006 0.000 1.088 386 I CA -0.648 60.609 61.300 -0.072 0.000 1.047 386 I CB 1.918 39.886 38.000 -0.054 0.000 1.237 386 I HN 0.520 nan 8.210 nan 0.000 0.421 387 L N 5.131 126.311 121.223 -0.072 0.000 2.341 387 L HA 0.662 5.002 4.340 -0.001 0.000 0.267 387 L C -1.269 175.491 176.870 -0.184 0.000 1.009 387 L CA -0.659 54.211 54.840 0.050 0.000 0.819 387 L CB 2.067 44.229 42.059 0.171 0.000 1.323 387 L HN 0.361 nan 8.230 nan 0.000 0.425 388 F N -0.008 120.094 119.950 0.254 0.000 2.588 388 F HA 0.591 5.117 4.527 -0.002 0.000 0.314 388 F C -0.336 175.543 175.800 0.132 0.000 1.069 388 F CA -0.959 57.145 58.000 0.174 0.000 0.931 388 F CB 2.199 41.276 39.000 0.128 0.000 1.260 388 F HN -0.089 nan 8.300 nan 0.000 0.465 389 V N 3.812 123.882 119.914 0.261 0.000 2.357 389 V HA 0.371 4.490 4.120 -0.001 0.000 0.284 389 V C -2.186 173.995 176.094 0.145 0.000 1.018 389 V CA -1.988 60.433 62.300 0.202 0.000 0.841 389 V CB 1.180 33.113 31.823 0.184 0.000 0.991 389 V HN 0.446 nan 8.190 nan 0.000 0.437 390 P HA 0.133 nan 4.420 nan 0.000 0.272 390 P C 0.774 178.235 177.300 0.268 0.000 1.223 390 P CA 0.012 63.257 63.100 0.241 0.000 0.784 390 P CB 0.808 32.725 31.700 0.362 0.000 0.923 391 T N -0.806 113.855 114.554 0.179 0.000 2.867 391 T HA -0.002 4.348 4.350 -0.001 0.000 0.268 391 T C 0.734 175.469 174.700 0.058 0.000 1.057 391 T CA 1.129 63.305 62.100 0.128 0.000 1.136 391 T CB -0.142 68.784 68.868 0.095 0.000 0.874 391 T HN 0.418 nan 8.240 nan 0.000 0.466 392 S N 0.418 116.147 115.700 0.049 0.000 2.538 392 S HA 0.683 5.152 4.470 -0.001 0.000 0.288 392 S C -0.369 174.167 174.600 -0.108 0.000 1.108 392 S CA -1.106 57.031 58.200 -0.105 0.000 0.971 392 S CB 1.791 64.954 63.200 -0.061 0.000 1.041 392 S HN 0.474 nan 8.310 nan 0.000 0.483 393 A N 4.264 126.831 122.820 -0.422 0.000 2.515 393 A HA 0.410 4.729 4.320 -0.001 0.000 0.263 393 A C -2.060 175.478 177.584 -0.076 0.000 1.096 393 A CA -0.825 51.029 52.037 -0.305 0.000 0.769 393 A CB -0.728 17.916 19.000 -0.595 0.000 1.040 393 A HN 0.526 nan 8.150 nan 0.000 0.505 394 P HA 0.449 nan 4.420 nan 0.000 0.269 394 P C 0.069 177.406 177.300 0.062 0.000 1.252 394 P CA 0.342 63.500 63.100 0.097 0.000 0.780 394 P CB 0.402 32.225 31.700 0.204 0.000 0.829 409 I N 3.199 123.886 120.570 0.195 0.000 2.312 409 I HA 0.220 4.389 4.170 -0.001 0.000 0.290 409 I C -0.593 175.509 176.117 -0.025 0.000 1.008 409 I CA -0.459 60.889 61.300 0.079 0.000 1.226 409 I CB 1.167 39.212 38.000 0.075 0.000 1.371 409 I HN -0.074 nan 8.210 nan 0.000 0.468 410 K N 6.568 126.926 120.400 -0.070 0.000 2.316 410 K HA 0.325 4.644 4.320 -0.001 0.000 0.289 410 K C -0.644 175.918 176.600 -0.063 0.000 1.070 410 K CA -0.590 55.678 56.287 -0.031 0.000 0.928 410 K CB 1.202 33.751 32.500 0.082 0.000 1.039 410 K HN 0.340 nan 8.250 nan 0.000 0.480 411 L N 4.046 125.124 121.223 -0.241 0.000 2.307 411 L HA 0.381 4.720 4.340 -0.001 0.000 0.282 411 L C -1.404 175.308 176.870 -0.263 0.000 1.051 411 L CA -0.090 54.601 54.840 -0.248 0.000 0.804 411 L CB 0.411 42.236 42.059 -0.389 0.000 1.197 411 L HN 0.467 nan 8.230 nan 0.000 0.431 412 Y N 3.249 123.375 120.300 -0.290 0.000 2.524 412 Y HA 0.734 5.284 4.550 -0.001 0.000 0.344 412 Y C -0.499 175.320 175.900 -0.135 0.000 1.012 412 Y CA -1.203 56.792 58.100 -0.174 0.000 1.068 412 Y CB 2.387 40.830 38.460 -0.029 0.000 1.249 412 Y HN 0.310 nan 8.280 nan 0.000 0.468 413 V N 2.580 122.523 119.914 0.048 0.000 2.483 413 V HA 0.358 4.477 4.120 -0.001 0.000 0.297 413 V C -0.277 175.863 176.094 0.077 0.000 1.027 413 V CA -1.388 60.927 62.300 0.025 0.000 0.855 413 V CB 1.464 33.251 31.823 -0.060 0.000 0.995 413 V HN 0.789 nan 8.190 nan 0.000 0.424 414 R N 3.645 124.200 120.500 0.092 0.000 3.387 414 R HA -0.240 4.099 4.340 -0.001 0.000 0.254 414 R C 0.755 177.136 176.300 0.135 0.000 1.006 414 R CA 0.745 56.903 56.100 0.097 0.000 0.677 414 R CB -1.317 29.019 30.300 0.060 0.000 1.063 414 R HN 0.824 nan 8.270 nan 0.000 0.453 415 R N -3.650 116.986 120.500 0.225 0.000 3.963 415 R HA -0.175 4.164 4.340 -0.001 0.000 0.394 415 R C -0.604 175.922 176.300 0.376 0.000 1.131 415 R CA 1.265 57.554 56.100 0.315 0.000 1.059 415 R CB -1.487 28.907 30.300 0.155 0.000 1.614 415 R HN 0.152 nan 8.270 nan 0.000 0.546 416 V N 1.774 121.853 119.914 0.275 0.000 2.370 416 V HA 0.313 4.432 4.120 -0.001 0.000 0.283 416 V C 0.296 176.388 176.094 -0.003 0.000 1.023 416 V CA -0.704 61.692 62.300 0.160 0.000 0.857 416 V CB 1.072 32.940 31.823 0.075 0.000 0.985 416 V HN 0.148 nan 8.190 nan 0.000 0.443 417 F N 5.803 125.572 119.950 -0.301 0.000 2.607 417 F HA 0.168 4.694 4.527 -0.001 0.000 0.374 417 F C 0.825 176.377 175.800 -0.414 0.000 1.104 417 F CA 0.323 57.883 58.000 -0.734 0.000 1.296 417 F CB 0.532 39.179 39.000 -0.587 0.000 1.085 417 F HN 0.327 nan 8.300 nan 0.000 0.584 418 I N 2.429 122.153 120.570 -1.410 0.000 3.570 418 I HA 0.154 4.324 4.170 -0.001 0.000 0.270 418 I C 0.807 176.169 176.117 -1.258 0.000 1.162 418 I CA 0.858 61.546 61.300 -1.020 0.000 1.413 418 I CB -0.423 37.165 38.000 -0.686 0.000 1.437 418 I HN 0.654 nan 8.210 nan 0.000 0.457 419 T N 0.114 113.747 114.554 -1.534 0.000 2.677 419 T HA 0.351 4.700 4.350 -0.001 0.000 0.305 419 T C -1.587 172.762 174.700 -0.586 0.000 1.569 419 T CA -0.005 61.545 62.100 -0.916 0.000 0.984 419 T CB 1.490 69.862 68.868 -0.828 0.000 1.629 419 T HN 0.245 nan 8.240 nan 0.000 0.494 420 D N -0.909 119.341 120.400 -0.250 0.000 2.475 420 D HA 0.199 4.838 4.640 -0.001 0.000 0.306 420 D C 0.180 176.391 176.300 -0.148 0.000 1.304 420 D CA -0.179 53.739 54.000 -0.136 0.000 0.862 420 D CB -0.057 40.737 40.800 -0.010 0.000 1.306 420 D HN 0.361 nan 8.370 nan 0.000 0.494 421 D N 0.168 120.490 120.400 -0.131 0.000 2.352 421 D HA 0.075 4.714 4.640 -0.001 0.000 0.232 421 D C -0.345 175.882 176.300 -0.121 0.000 1.055 421 D CA 0.122 54.016 54.000 -0.178 0.000 0.891 421 D CB -0.344 40.433 40.800 -0.039 0.000 0.897 421 D HN 0.347 nan 8.370 nan 0.000 0.529 422 F N 0.685 120.436 119.950 -0.332 0.000 2.438 422 F HA 0.075 4.601 4.527 -0.001 0.000 0.360 422 F C 1.688 177.367 175.800 -0.201 0.000 1.118 422 F CA -0.477 57.388 58.000 -0.224 0.000 1.164 422 F CB 0.749 39.654 39.000 -0.157 0.000 1.131 422 F HN 0.026 nan 8.300 nan 0.000 0.527 423 H N 1.696 120.806 119.070 0.067 0.000 2.557 423 H HA -0.034 4.521 4.556 -0.001 0.000 0.281 423 H C 1.460 176.793 175.328 0.008 0.000 0.990 423 H CA 0.786 56.864 56.048 0.050 0.000 1.278 423 H CB 0.061 29.845 29.762 0.036 0.000 1.451 423 H HN 0.583 nan 8.280 nan 0.000 0.516 424 D N 0.211 120.651 120.400 0.066 0.000 2.358 424 D HA -0.089 4.550 4.640 -0.001 0.000 0.241 424 D C 1.737 178.042 176.300 0.009 0.000 1.094 424 D CA 0.083 54.088 54.000 0.008 0.000 0.907 424 D CB -0.136 40.634 40.800 -0.050 0.000 0.893 424 D HN 0.079 nan 8.370 nan 0.000 0.528 425 M N -0.050 119.579 119.600 0.048 0.000 2.115 425 M HA -0.050 4.429 4.480 -0.001 0.000 0.258 425 M C 1.025 177.326 176.300 0.001 0.000 1.071 425 M CA 1.264 56.589 55.300 0.042 0.000 1.100 425 M CB -0.492 32.151 32.600 0.071 0.000 1.292 425 M HN 0.149 nan 8.290 nan 0.000 0.415 426 M N 0.101 119.694 119.600 -0.013 0.000 2.654 426 M HA 0.378 4.857 4.480 -0.001 0.000 0.310 426 M C -2.035 174.203 176.300 -0.105 0.000 1.211 426 M CA -2.299 52.949 55.300 -0.087 0.000 0.947 426 M CB 0.375 32.887 32.600 -0.148 0.000 1.647 426 M HN -0.055 nan 8.290 nan 0.000 0.481 427 P HA 0.173 nan 4.420 nan 0.000 0.275 427 P C 0.178 177.358 177.300 -0.200 0.000 1.266 427 P CA -0.152 62.854 63.100 -0.157 0.000 0.793 427 P CB 1.076 32.664 31.700 -0.186 0.000 1.074 428 K N 0.615 120.975 120.400 -0.067 0.000 2.002 428 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 428 K C 2.245 178.825 176.600 -0.033 0.000 1.048 428 K CA 1.734 58.008 56.287 -0.022 0.000 0.930 428 K CB -1.059 31.473 32.500 0.052 0.000 0.714 428 K HN 0.528 nan 8.250 nan 0.000 0.438 429 Y N -0.502 119.801 120.300 0.005 0.000 2.569 429 Y HA 0.042 4.591 4.550 -0.001 0.000 0.293 429 Y C 0.786 176.676 175.900 -0.017 0.000 1.144 429 Y CA 0.528 58.654 58.100 0.042 0.000 1.321 429 Y CB -0.195 38.309 38.460 0.075 0.000 0.982 429 Y HN -0.032 nan 8.280 nan 0.000 0.558 430 L N 1.974 122.804 121.223 -0.656 0.000 3.110 430 L HA 0.164 4.503 4.340 -0.001 0.000 0.266 430 L C 1.025 177.418 176.870 -0.796 0.000 1.257 430 L CA -0.158 54.141 54.840 -0.902 0.000 1.038 430 L CB -0.183 41.355 42.059 -0.868 0.000 1.395 430 L HN 0.303 nan 8.230 nan 0.000 0.566 431 N N 0.718 119.131 118.700 -0.478 0.000 2.381 431 N HA -0.255 4.484 4.740 -0.001 0.000 0.182 431 N C 1.551 176.764 175.510 -0.495 0.000 1.025 431 N CA 1.219 54.070 53.050 -0.331 0.000 0.888 431 N CB -0.700 37.709 38.487 -0.129 0.000 0.965 431 N HN 0.510 nan 8.380 nan 0.000 0.438 432 F N 0.102 119.884 119.950 -0.280 0.000 2.451 432 F HA 0.219 4.745 4.527 -0.002 0.000 0.299 432 F C 0.500 176.138 175.800 -0.270 0.000 1.101 432 F CA -0.422 57.395 58.000 -0.305 0.000 1.436 432 F CB -0.902 38.053 39.000 -0.075 0.000 1.074 432 F HN -0.234 nan 8.300 nan 0.000 0.553 433 V N 2.641 122.299 119.914 -0.428 0.000 2.585 433 V HA 0.076 4.195 4.120 -0.001 0.000 0.296 433 V C 0.116 176.260 176.094 0.083 0.000 1.035 433 V CA -0.455 61.781 62.300 -0.107 0.000 1.084 433 V CB 0.545 32.242 31.823 -0.210 0.000 0.953 433 V HN 0.256 nan 8.190 nan 0.000 0.483 434 K N 2.751 123.349 120.400 0.331 0.000 2.281 434 K HA 0.884 5.203 4.320 -0.001 0.000 0.242 434 K C 0.186 177.165 176.600 0.633 0.000 0.971 434 K CA -0.250 56.342 56.287 0.509 0.000 0.834 434 K CB 2.256 35.160 32.500 0.673 0.000 1.181 434 K HN 0.997 nan 8.250 nan 0.000 0.435 435 G N -0.422 108.696 108.800 0.530 0.000 2.362 435 G HA2 0.175 4.134 3.960 -0.001 0.000 0.288 435 G HA3 0.175 4.134 3.960 -0.001 0.000 0.288 435 G C -1.626 173.346 174.900 0.120 0.000 1.305 435 G CA -0.481 44.949 45.100 0.550 0.000 0.910 435 G HN 0.623 nan 8.290 nan 0.000 0.518 436 V N -2.031 117.916 119.914 0.056 0.000 2.630 436 V HA 0.916 5.035 4.120 -0.001 0.000 0.305 436 V C -0.231 175.689 176.094 -0.290 0.000 1.046 436 V CA -0.938 61.200 62.300 -0.271 0.000 0.934 436 V CB 1.523 32.891 31.823 -0.759 0.000 1.003 436 V HN 1.237 nan 8.190 nan 0.000 0.451 437 V N 3.489 123.222 119.914 -0.300 0.000 2.531 437 V HA 0.540 4.660 4.120 -0.001 0.000 0.301 437 V C -0.953 174.996 176.094 -0.242 0.000 1.034 437 V CA -0.148 61.998 62.300 -0.257 0.000 0.865 437 V CB 1.679 33.322 31.823 -0.300 0.000 0.995 437 V HN 1.055 nan 8.190 nan 0.000 0.424 438 D N 2.930 123.251 120.400 -0.132 0.000 2.441 438 D HA 0.228 4.867 4.640 -0.001 0.000 0.287 438 D C 0.051 176.431 176.300 0.133 0.000 1.198 438 D CA 0.099 54.092 54.000 -0.011 0.000 0.894 438 D CB 1.462 42.266 40.800 0.006 0.000 1.070 438 D HN 0.470 nan 8.370 nan 0.000 0.499 439 S N 1.217 116.969 115.700 0.087 0.000 2.579 439 S HA 0.109 4.579 4.470 -0.001 0.000 0.275 439 S C 0.805 175.471 174.600 0.110 0.000 1.345 439 S CA -0.174 58.105 58.200 0.131 0.000 1.031 439 S CB 0.602 63.826 63.200 0.041 0.000 0.892 439 S HN 0.463 nan 8.310 nan 0.000 0.529 440 D N 1.487 121.955 120.400 0.112 0.000 2.503 440 D HA 0.159 4.798 4.640 -0.001 0.000 0.218 440 D C -0.101 176.235 176.300 0.060 0.000 1.183 440 D CA -0.196 53.851 54.000 0.078 0.000 0.827 440 D CB 0.104 40.951 40.800 0.078 0.000 1.034 440 D HN 0.384 nan 8.370 nan 0.000 0.510 441 D N 0.542 120.982 120.400 0.066 0.000 2.379 441 D HA 0.189 4.828 4.640 -0.001 0.000 0.218 441 D C 1.048 177.354 176.300 0.009 0.000 1.006 441 D CA 0.028 54.061 54.000 0.055 0.000 0.893 441 D CB 0.986 41.841 40.800 0.091 0.000 1.019 441 D HN 0.172 nan 8.370 nan 0.000 0.503 442 L N 2.753 123.956 121.223 -0.033 0.000 2.483 442 L HA 0.123 4.462 4.340 -0.001 0.000 0.275 442 L C -1.861 174.916 176.870 -0.156 0.000 1.220 442 L CA -1.254 53.493 54.840 -0.156 0.000 0.833 442 L CB -0.052 41.909 42.059 -0.163 0.000 1.102 442 L HN -0.086 nan 8.230 nan 0.000 0.490 443 P HA -0.043 nan 4.420 nan 0.000 0.264 443 P C 0.360 177.596 177.300 -0.107 0.000 1.229 443 P CA -0.119 62.898 63.100 -0.139 0.000 0.780 443 P CB 0.891 32.508 31.700 -0.139 0.000 0.808 444 L N 4.844 126.028 121.223 -0.065 0.000 2.005 444 L HA -0.023 4.316 4.340 -0.001 0.000 0.207 444 L C 0.948 177.788 176.870 -0.050 0.000 1.072 444 L CA 1.811 56.618 54.840 -0.056 0.000 0.744 444 L CB -0.804 41.239 42.059 -0.026 0.000 0.895 444 L HN 0.198 nan 8.230 nan 0.000 0.433 445 N N 0.910 119.592 118.700 -0.030 0.000 3.303 445 N HA 0.330 5.069 4.740 -0.001 0.000 0.304 445 N C -0.049 175.451 175.510 -0.017 0.000 1.302 445 N CA 0.662 53.699 53.050 -0.021 0.000 1.213 445 N CB 0.196 38.678 38.487 -0.008 0.000 1.481 445 N HN 0.385 nan 8.380 nan 0.000 0.546 446 V N -1.028 118.871 119.914 -0.026 0.000 3.155 446 V HA 0.567 4.687 4.120 -0.001 0.000 0.313 446 V C 0.477 176.564 176.094 -0.011 0.000 1.162 446 V CA -1.062 61.232 62.300 -0.010 0.000 1.048 446 V CB 1.780 33.600 31.823 -0.005 0.000 1.092 446 V HN 0.228 nan 8.190 nan 0.000 0.447 447 S N -0.425 115.278 115.700 0.006 0.000 2.592 447 S HA 0.318 4.787 4.470 -0.001 0.000 0.271 447 S C 1.168 175.785 174.600 0.029 0.000 1.326 447 S CA 0.039 58.245 58.200 0.010 0.000 1.024 447 S CB 0.880 64.090 63.200 0.017 0.000 0.921 447 S HN 0.703 nan 8.310 nan 0.000 0.527 448 R N 1.989 122.512 120.500 0.038 0.000 2.148 448 R HA 0.054 4.393 4.340 -0.001 0.000 0.227 448 R C 2.575 178.974 176.300 0.166 0.000 1.103 448 R CA 1.833 58.005 56.100 0.119 0.000 0.983 448 R CB -0.997 29.365 30.300 0.102 0.000 0.874 448 R HN 0.864 nan 8.270 nan 0.000 0.451 449 E N -0.215 120.030 120.200 0.075 0.000 2.031 449 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 449 E C 1.961 178.583 176.600 0.038 0.000 0.994 449 E CA 1.926 58.346 56.400 0.034 0.000 0.800 449 E CB -1.309 28.401 29.700 0.017 0.000 0.752 449 E HN 0.448 nan 8.360 nan 0.000 0.447 450 T N 0.757 115.344 114.554 0.053 0.000 2.652 450 T HA -0.139 4.210 4.350 -0.001 0.000 0.267 450 T C 2.071 176.840 174.700 0.116 0.000 1.039 450 T CA 1.447 63.590 62.100 0.071 0.000 1.153 450 T CB -0.445 68.463 68.868 0.066 0.000 0.863 450 T HN 0.263 nan 8.240 nan 0.000 0.428 451 L N 0.974 122.270 121.223 0.121 0.000 2.079 451 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 451 L C 2.574 179.581 176.870 0.228 0.000 1.081 451 L CA 1.798 56.728 54.840 0.151 0.000 0.752 451 L CB -0.636 41.493 42.059 0.117 0.000 0.896 451 L HN 0.253 nan 8.230 nan 0.000 0.433 452 Q N -1.538 118.348 119.800 0.143 0.000 2.172 452 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 452 Q C 1.456 177.398 176.000 -0.098 0.000 0.964 452 Q CA 1.005 56.696 55.803 -0.186 0.000 0.855 452 Q CB 0.142 28.462 28.738 -0.697 0.000 0.918 452 Q HN 0.498 nan 8.270 nan 0.000 0.444 453 Q N -0.441 119.348 119.800 -0.019 0.000 2.320 453 Q HA 0.027 4.366 4.340 -0.001 0.000 0.201 453 Q C -0.330 175.688 176.000 0.030 0.000 0.910 453 Q CA 0.194 55.989 55.803 -0.012 0.000 0.946 453 Q CB 0.131 28.855 28.738 -0.023 0.000 1.062 453 Q HN 0.373 nan 8.270 nan 0.000 0.503 454 H N 0.950 120.018 119.070 -0.003 0.000 2.848 454 H HA 0.050 4.605 4.556 -0.001 0.000 0.341 454 H C 1.355 176.690 175.328 0.011 0.000 1.060 454 H CA 1.046 57.102 56.048 0.013 0.000 1.444 454 H CB 1.003 30.784 29.762 0.030 0.000 1.446 454 H HN 0.142 nan 8.280 nan 0.000 0.583 455 K N 5.437 125.698 120.400 -0.231 0.000 2.103 455 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 455 K C 2.411 179.037 176.600 0.043 0.000 1.048 455 K CA 1.381 57.613 56.287 -0.091 0.000 0.930 455 K CB -0.712 31.701 32.500 -0.146 0.000 0.716 455 K HN 0.711 nan 8.250 nan 0.000 0.444 456 L N 0.135 121.467 121.223 0.181 0.000 2.187 456 L HA -0.117 4.222 4.340 -0.001 0.000 0.213 456 L C 2.676 179.632 176.870 0.143 0.000 1.100 456 L CA 0.812 55.776 54.840 0.207 0.000 0.765 456 L CB -0.329 41.905 42.059 0.291 0.000 0.904 456 L HN 0.343 nan 8.230 nan 0.000 0.437 457 L N -0.342 120.966 121.223 0.141 0.000 2.046 457 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 457 L C 2.572 179.470 176.870 0.046 0.000 1.077 457 L CA 1.484 56.369 54.840 0.075 0.000 0.747 457 L CB -0.320 41.791 42.059 0.087 0.000 0.896 457 L HN 0.251 nan 8.230 nan 0.000 0.432 458 K N -0.700 119.728 120.400 0.046 0.000 2.147 458 K HA -0.132 4.187 4.320 -0.001 0.000 0.205 458 K C 1.917 178.546 176.600 0.048 0.000 1.049 458 K CA 1.067 57.375 56.287 0.035 0.000 0.936 458 K CB -0.153 32.363 32.500 0.025 0.000 0.722 458 K HN 0.157 nan 8.250 nan 0.000 0.446 459 V N 1.629 121.583 119.914 0.067 0.000 2.270 459 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 459 V C 2.151 178.320 176.094 0.126 0.000 1.043 459 V CA 1.552 63.907 62.300 0.092 0.000 1.014 459 V CB -0.385 31.502 31.823 0.108 0.000 0.645 459 V HN 0.249 nan 8.190 nan 0.000 0.447 460 I N 0.042 120.676 120.570 0.107 0.000 2.361 460 I HA -0.267 3.902 4.170 -0.001 0.000 0.251 460 I C 2.711 178.844 176.117 0.025 0.000 1.133 460 I CA 1.724 63.054 61.300 0.050 0.000 1.413 460 I CB -0.364 37.509 38.000 -0.212 0.000 1.073 460 I HN 0.281 nan 8.210 nan 0.000 0.424 461 R N 1.625 122.138 120.500 0.022 0.000 2.070 461 R HA -0.208 4.131 4.340 -0.001 0.000 0.232 461 R C 2.267 178.597 176.300 0.050 0.000 1.138 461 R CA 1.747 57.860 56.100 0.021 0.000 0.936 461 R CB -0.192 30.116 30.300 0.013 0.000 0.839 461 R HN 0.128 nan 8.270 nan 0.000 0.429 462 K N 0.117 120.551 120.400 0.057 0.000 2.034 462 K HA -0.245 4.074 4.320 -0.001 0.000 0.214 462 K C 2.598 179.238 176.600 0.067 0.000 1.051 462 K CA 2.726 59.043 56.287 0.050 0.000 0.931 462 K CB -0.309 32.218 32.500 0.045 0.000 0.715 462 K HN 0.336 nan 8.250 nan 0.000 0.446 463 K N 1.386 121.864 120.400 0.130 0.000 2.063 463 K HA -0.131 4.188 4.320 -0.001 0.000 0.208 463 K C 2.021 178.708 176.600 0.144 0.000 1.048 463 K CA 1.822 58.203 56.287 0.156 0.000 0.928 463 K CB -1.109 31.589 32.500 0.329 0.000 0.713 463 K HN 0.147 nan 8.250 nan 0.000 0.442 464 L N 0.445 121.805 121.223 0.229 0.000 2.046 464 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 464 L C 2.651 179.559 176.870 0.063 0.000 1.077 464 L CA 1.154 56.120 54.840 0.210 0.000 0.747 464 L CB -0.567 41.587 42.059 0.159 0.000 0.896 464 L HN 0.235 nan 8.230 nan 0.000 0.432 465 V N 0.166 120.093 119.914 0.022 0.000 2.295 465 V HA -0.322 3.797 4.120 -0.001 0.000 0.246 465 V C 3.244 179.331 176.094 -0.013 0.000 1.049 465 V CA 2.438 64.730 62.300 -0.012 0.000 1.024 465 V CB -1.242 30.578 31.823 -0.006 0.000 0.648 465 V HN 0.545 nan 8.190 nan 0.000 0.447 466 R N 0.497 120.980 120.500 -0.028 0.000 2.083 466 R HA -0.190 4.149 4.340 -0.001 0.000 0.237 466 R C 2.153 178.378 176.300 -0.124 0.000 1.137 466 R CA 1.853 57.915 56.100 -0.063 0.000 0.951 466 R CB -1.007 29.248 30.300 -0.075 0.000 0.851 466 R HN 0.464 nan 8.270 nan 0.000 0.434 467 K N 0.210 120.482 120.400 -0.214 0.000 2.288 467 K HA -0.010 4.309 4.320 -0.001 0.000 0.201 467 K C 2.086 178.596 176.600 -0.151 0.000 1.048 467 K CA 1.619 57.696 56.287 -0.349 0.000 0.956 467 K CB -0.297 31.628 32.500 -0.957 0.000 0.746 467 K HN 0.528 nan 8.250 nan 0.000 0.461 468 T N 1.854 116.374 114.554 -0.055 0.000 2.812 468 T HA 0.021 4.370 4.350 -0.001 0.000 0.264 468 T C 1.953 176.654 174.700 0.001 0.000 1.042 468 T CA 0.737 62.835 62.100 -0.002 0.000 1.140 468 T CB -0.044 68.819 68.868 -0.009 0.000 0.870 468 T HN 0.089 nan 8.240 nan 0.000 0.445 469 L N 0.734 121.957 121.223 0.001 0.000 2.217 469 L HA -0.036 4.303 4.340 -0.001 0.000 0.211 469 L C 2.259 179.104 176.870 -0.041 0.000 1.107 469 L CA 0.779 55.629 54.840 0.016 0.000 0.783 469 L CB -0.488 41.597 42.059 0.044 0.000 0.919 469 L HN 0.122 nan 8.230 nan 0.000 0.442 470 D N 0.080 120.434 120.400 -0.076 0.000 2.084 470 D HA -0.232 4.407 4.640 -0.001 0.000 0.196 470 D C 2.152 178.389 176.300 -0.105 0.000 0.985 470 D CA 1.314 55.252 54.000 -0.104 0.000 0.826 470 D CB -0.150 40.565 40.800 -0.141 0.000 0.978 470 D HN 0.212 nan 8.370 nan 0.000 0.456 471 M N 0.067 119.612 119.600 -0.092 0.000 2.106 471 M HA -0.183 4.296 4.480 -0.001 0.000 0.259 471 M C 1.875 178.109 176.300 -0.110 0.000 1.068 471 M CA 1.482 56.726 55.300 -0.093 0.000 1.100 471 M CB -0.083 32.485 32.600 -0.053 0.000 1.351 471 M HN -0.016 nan 8.290 nan 0.000 0.404 472 I N 0.150 120.658 120.570 -0.104 0.000 2.252 472 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 472 I C 2.538 178.521 176.117 -0.223 0.000 1.102 472 I CA 1.365 62.548 61.300 -0.194 0.000 1.385 472 I CB -0.509 37.392 38.000 -0.165 0.000 1.064 472 I HN 0.393 nan 8.210 nan 0.000 0.414 473 K N 1.253 121.543 120.400 -0.184 0.000 2.044 473 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 473 K C 1.894 178.374 176.600 -0.199 0.000 1.049 473 K CA 1.434 57.591 56.287 -0.216 0.000 0.927 473 K CB 0.052 32.460 32.500 -0.153 0.000 0.713 473 K HN 0.029 nan 8.250 nan 0.000 0.443 474 K N 0.885 121.192 120.400 -0.155 0.000 2.585 474 K HA -0.020 4.299 4.320 -0.001 0.000 0.194 474 K C 0.442 176.970 176.600 -0.120 0.000 1.037 474 K CA 0.445 56.652 56.287 -0.133 0.000 0.964 474 K CB -0.392 32.030 32.500 -0.131 0.000 0.787 474 K HN 0.303 nan 8.250 nan 0.000 0.488 475 I N 1.690 122.188 120.570 -0.119 0.000 2.588 475 I HA -0.057 4.113 4.170 -0.001 0.000 0.283 475 I C 0.624 176.724 176.117 -0.029 0.000 1.119 475 I CA -0.377 60.893 61.300 -0.049 0.000 1.419 475 I CB 0.694 38.705 38.000 0.019 0.000 1.394 475 I HN -0.014 nan 8.210 nan 0.000 0.562 476 A N 5.555 128.376 122.820 0.000 0.000 2.584 476 A HA -0.061 4.258 4.320 -0.001 0.000 0.239 476 A C 1.185 178.794 177.584 0.042 0.000 1.043 476 A CA -0.125 51.918 52.037 0.010 0.000 0.756 476 A CB -0.050 18.963 19.000 0.022 0.000 0.963 476 A HN 0.845 nan 8.150 nan 0.000 0.511 477 D N 1.905 122.312 120.400 0.012 0.000 2.133 477 D HA -0.176 4.463 4.640 -0.001 0.000 0.195 477 D C 1.633 177.982 176.300 0.082 0.000 0.997 477 D CA 2.056 56.069 54.000 0.021 0.000 0.840 477 D CB 0.028 40.819 40.800 -0.016 0.000 0.947 477 D HN 0.845 nan 8.370 nan 0.000 0.452 478 E N 0.476 120.714 120.200 0.064 0.000 2.028 478 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 478 E C 2.086 178.747 176.600 0.102 0.000 0.988 478 E CA 0.631 57.073 56.400 0.070 0.000 0.799 478 E CB 0.020 29.749 29.700 0.048 0.000 0.755 478 E HN 0.125 nan 8.360 nan 0.000 0.447 479 K N 0.056 120.518 120.400 0.105 0.000 2.152 479 K HA -0.231 4.088 4.320 -0.001 0.000 0.206 479 K C 2.070 178.780 176.600 0.184 0.000 1.048 479 K CA 1.230 57.590 56.287 0.123 0.000 0.933 479 K CB -0.178 32.385 32.500 0.105 0.000 0.721 479 K HN 0.128 nan 8.250 nan 0.000 0.447 480 Y N 1.663 122.012 120.300 0.081 0.000 2.133 480 Y HA -0.213 4.336 4.550 -0.002 0.000 0.287 480 Y C 1.773 177.805 175.900 0.220 0.000 1.134 480 Y CA 1.986 60.164 58.100 0.131 0.000 1.133 480 Y CB -0.192 38.276 38.460 0.012 0.000 0.987 480 Y HN 0.188 nan 8.280 nan 0.000 0.502 481 N N 0.327 119.163 118.700 0.227 0.000 2.188 481 N HA -0.143 4.596 4.740 -0.001 0.000 0.184 481 N C 1.188 176.769 175.510 0.119 0.000 1.018 481 N CA 1.618 54.746 53.050 0.130 0.000 0.858 481 N CB -0.371 38.173 38.487 0.095 0.000 0.989 481 N HN 0.470 nan 8.380 nan 0.000 0.426 482 D N -0.749 119.712 120.400 0.102 0.000 2.216 482 D HA 0.045 4.684 4.640 -0.001 0.000 0.208 482 D C 1.469 177.804 176.300 0.058 0.000 0.960 482 D CA 1.017 55.063 54.000 0.076 0.000 0.861 482 D CB 0.037 40.875 40.800 0.064 0.000 0.985 482 D HN 0.205 nan 8.370 nan 0.000 0.493 483 T N -0.115 114.484 114.554 0.075 0.000 3.252 483 T HA 0.049 4.398 4.350 -0.001 0.000 0.233 483 T C 1.632 176.351 174.700 0.033 0.000 0.975 483 T CA -0.230 61.900 62.100 0.050 0.000 1.318 483 T CB -0.700 68.220 68.868 0.087 0.000 1.014 483 T HN -0.020 nan 8.240 nan 0.000 0.418 484 F N 1.285 121.211 119.950 -0.040 0.000 2.027 484 F HA -0.204 4.322 4.527 -0.002 0.000 0.297 484 F C 2.328 178.059 175.800 -0.115 0.000 1.129 484 F CA 1.848 59.829 58.000 -0.032 0.000 1.195 484 F CB -0.314 38.629 39.000 -0.096 0.000 0.960 484 F HN 0.307 nan 8.300 nan 0.000 0.485 485 W N 1.777 122.931 121.300 -0.243 0.000 2.342 485 W HA -0.284 4.375 4.660 -0.002 0.000 0.297 485 W C 2.403 178.753 176.519 -0.282 0.000 1.213 485 W CA 1.957 59.128 57.345 -0.291 0.000 1.251 485 W CB -0.439 28.866 29.460 -0.258 0.000 1.136 485 W HN 0.172 nan 8.180 nan 0.000 0.526 486 K N 0.295 120.574 120.400 -0.201 0.000 2.057 486 K HA -0.212 4.107 4.320 -0.001 0.000 0.207 486 K C 1.894 178.207 176.600 -0.478 0.000 1.049 486 K CA 1.760 57.878 56.287 -0.282 0.000 0.931 486 K CB -0.079 32.333 32.500 -0.146 0.000 0.714 486 K HN -0.041 nan 8.250 nan 0.000 0.440 487 E N -0.169 119.646 120.200 -0.642 0.000 2.021 487 E HA -0.103 4.246 4.350 -0.001 0.000 0.189 487 E C 1.524 177.400 176.600 -1.207 0.000 0.980 487 E CA 1.271 57.054 56.400 -1.029 0.000 0.803 487 E CB -0.098 28.682 29.700 -1.534 0.000 0.766 487 E HN 0.366 nan 8.360 nan 0.000 0.449 488 F N 0.086 119.486 119.950 -0.916 0.000 2.639 488 F HA 0.334 4.860 4.527 -0.002 0.000 0.302 488 F C 1.938 177.263 175.800 -0.792 0.000 1.097 488 F CA -0.058 57.381 58.000 -0.935 0.000 1.294 488 F CB 0.067 38.216 39.000 -1.418 0.000 1.027 488 F HN 0.017 nan 8.300 nan 0.000 0.550 489 G N 0.836 109.058 108.800 -0.964 0.000 2.574 489 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.220 489 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.220 489 G C 1.700 176.081 174.900 -0.866 0.000 1.173 489 G CA 2.006 46.079 45.100 -1.712 0.000 0.772 489 G HN 0.306 nan 8.290 nan 0.000 0.585 490 T N 1.333 115.578 114.554 -0.515 0.000 2.759 490 T HA -0.164 4.186 4.350 -0.001 0.000 0.269 490 T C 2.251 176.913 174.700 -0.064 0.000 1.042 490 T CA 1.543 63.509 62.100 -0.223 0.000 1.140 490 T CB -0.403 68.366 68.868 -0.164 0.000 0.864 490 T HN 0.427 nan 8.240 nan 0.000 0.455 491 N N 1.366 120.072 118.700 0.011 0.000 2.043 491 N HA -0.069 4.670 4.740 -0.001 0.000 0.193 491 N C 1.723 177.385 175.510 0.252 0.000 1.037 491 N CA 1.047 54.241 53.050 0.240 0.000 0.851 491 N CB -0.431 38.340 38.487 0.473 0.000 1.027 491 N HN 0.207 nan 8.380 nan 0.000 0.422 492 I N 1.336 122.045 120.570 0.231 0.000 2.163 492 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 492 I C 1.904 178.087 176.117 0.109 0.000 1.085 492 I CA 1.451 62.908 61.300 0.261 0.000 1.347 492 I CB -0.961 37.333 38.000 0.490 0.000 1.044 492 I HN 0.221 nan 8.210 nan 0.000 0.408 493 K N 0.386 120.844 120.400 0.097 0.000 2.103 493 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 493 K C 2.201 178.810 176.600 0.014 0.000 1.048 493 K CA 1.144 57.479 56.287 0.080 0.000 0.930 493 K CB -0.212 32.338 32.500 0.084 0.000 0.716 493 K HN 0.281 nan 8.250 nan 0.000 0.444 494 L N -0.162 121.060 121.223 -0.001 0.000 2.141 494 L HA -0.106 4.234 4.340 -0.001 0.000 0.209 494 L C 2.486 179.243 176.870 -0.188 0.000 1.094 494 L CA 1.114 55.941 54.840 -0.022 0.000 0.763 494 L CB -0.649 41.450 42.059 0.067 0.000 0.908 494 L HN 0.351 nan 8.230 nan 0.000 0.437 495 G N -0.400 108.105 108.800 -0.492 0.000 2.440 495 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.218 495 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.218 495 G C 1.549 176.129 174.900 -0.533 0.000 1.154 495 G CA 0.890 45.206 45.100 -1.306 0.000 0.767 495 G HN 0.206 nan 8.290 nan 0.000 0.552 496 V N 0.977 120.751 119.914 -0.234 0.000 2.568 496 V HA -0.174 3.945 4.120 -0.001 0.000 0.253 496 V C 2.643 178.714 176.094 -0.038 0.000 1.072 496 V CA 1.549 63.803 62.300 -0.076 0.000 1.084 496 V CB -0.331 31.490 31.823 -0.003 0.000 0.676 496 V HN 0.430 nan 8.190 nan 0.000 0.469 497 I N -0.821 119.717 120.570 -0.054 0.000 2.429 497 I HA -0.075 4.094 4.170 -0.001 0.000 0.247 497 I C 2.445 178.572 176.117 0.018 0.000 1.099 497 I CA 1.031 62.330 61.300 -0.002 0.000 1.422 497 I CB -0.279 37.728 38.000 0.013 0.000 1.112 497 I HN 0.248 nan 8.210 nan 0.000 0.430 498 E N 0.393 120.594 120.200 0.002 0.000 2.016 498 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 498 E C 0.612 177.312 176.600 0.167 0.000 0.985 498 E CA 0.765 57.220 56.400 0.091 0.000 0.802 498 E CB 0.040 29.843 29.700 0.171 0.000 0.762 498 E HN 0.194 nan 8.360 nan 0.000 0.448 499 D N 0.563 121.026 120.400 0.106 0.000 2.453 499 D HA -0.035 4.605 4.640 -0.001 0.000 0.223 499 D C 0.865 177.229 176.300 0.107 0.000 1.183 499 D CA -0.014 54.075 54.000 0.148 0.000 0.933 499 D CB 0.211 41.115 40.800 0.172 0.000 1.038 499 D HN 0.329 nan 8.370 nan 0.000 0.513 500 H N 1.106 120.200 119.070 0.040 0.000 2.428 500 H HA -0.078 4.477 4.556 -0.001 0.000 0.296 500 H C 1.300 176.651 175.328 0.039 0.000 1.062 500 H CA 0.907 56.975 56.048 0.034 0.000 1.350 500 H CB -0.498 29.284 29.762 0.032 0.000 1.403 500 H HN 0.249 nan 8.280 nan 0.000 0.533 501 S N 0.379 115.815 115.700 -0.440 0.000 2.555 501 S HA -0.014 4.455 4.470 -0.001 0.000 0.230 501 S C 1.151 175.696 174.600 -0.092 0.000 0.978 501 S CA 0.464 58.503 58.200 -0.268 0.000 0.934 501 S CB 0.030 63.037 63.200 -0.323 0.000 0.766 501 S HN 0.369 nan 8.310 nan 0.000 0.533 502 N N 0.701 119.378 118.700 -0.038 0.000 2.170 502 N HA 0.230 4.969 4.740 -0.001 0.000 0.222 502 N C 1.170 176.699 175.510 0.031 0.000 1.218 502 N CA -0.097 52.961 53.050 0.013 0.000 0.889 502 N CB 0.151 38.670 38.487 0.054 0.000 1.083 502 N HN 0.395 nan 8.380 nan 0.000 0.520 503 R N 0.827 121.348 120.500 0.034 0.000 2.133 503 R HA -0.128 4.211 4.340 -0.001 0.000 0.247 503 R C 1.253 177.602 176.300 0.080 0.000 1.151 503 R CA 2.192 58.327 56.100 0.058 0.000 0.971 503 R CB -0.004 30.344 30.300 0.080 0.000 0.866 503 R HN 0.071 nan 8.270 nan 0.000 0.447 504 T N 0.102 114.698 114.554 0.071 0.000 2.851 504 T HA -0.015 4.334 4.350 -0.001 0.000 0.262 504 T C 1.689 176.440 174.700 0.086 0.000 1.043 504 T CA 1.049 63.202 62.100 0.087 0.000 1.140 504 T CB -0.141 68.753 68.868 0.043 0.000 0.872 504 T HN 0.355 nan 8.240 nan 0.000 0.446 505 R N 0.870 121.402 120.500 0.053 0.000 2.105 505 R HA 0.017 4.356 4.340 -0.001 0.000 0.239 505 R C 2.399 178.738 176.300 0.065 0.000 1.135 505 R CA 1.046 57.171 56.100 0.042 0.000 0.967 505 R CB -0.751 29.564 30.300 0.026 0.000 0.861 505 R HN 0.359 nan 8.270 nan 0.000 0.442 506 L N 0.342 121.613 121.223 0.080 0.000 2.023 506 L HA -0.098 4.241 4.340 -0.001 0.000 0.205 506 L C 2.804 179.737 176.870 0.105 0.000 1.073 506 L CA 1.178 56.074 54.840 0.095 0.000 0.745 506 L CB -0.718 41.375 42.059 0.057 0.000 0.900 506 L HN 0.188 nan 8.230 nan 0.000 0.435 507 A N 0.270 123.166 122.820 0.127 0.000 1.940 507 A HA -0.319 4.000 4.320 -0.001 0.000 0.221 507 A C 2.247 179.906 177.584 0.125 0.000 1.190 507 A CA 2.292 54.418 52.037 0.149 0.000 0.647 507 A CB -0.607 18.575 19.000 0.303 0.000 0.821 507 A HN 0.377 nan 8.150 nan 0.000 0.457 508 K N -0.925 119.598 120.400 0.204 0.000 2.442 508 K HA 0.066 4.386 4.320 -0.001 0.000 0.198 508 K C 1.321 177.913 176.600 -0.013 0.000 1.042 508 K CA 0.806 57.188 56.287 0.157 0.000 0.958 508 K CB -0.219 32.355 32.500 0.123 0.000 0.766 508 K HN 0.516 nan 8.250 nan 0.000 0.474 509 L N 0.677 121.897 121.223 -0.005 0.000 2.529 509 L HA 0.104 4.443 4.340 -0.001 0.000 0.223 509 L C 0.466 177.310 176.870 -0.043 0.000 1.113 509 L CA -0.145 54.688 54.840 -0.011 0.000 0.861 509 L CB 0.097 42.248 42.059 0.153 0.000 1.012 509 L HN 0.062 nan 8.230 nan 0.000 0.461 510 L N 0.779 121.908 121.223 -0.156 0.000 2.452 510 L HA 0.206 4.545 4.340 -0.001 0.000 0.267 510 L C 0.093 176.440 176.870 -0.870 0.000 1.188 510 L CA 0.042 54.620 54.840 -0.438 0.000 0.821 510 L CB 0.240 42.116 42.059 -0.304 0.000 1.102 510 L HN 0.116 nan 8.230 nan 0.000 0.470 511 R N 2.669 122.232 120.500 -1.561 0.000 2.673 511 R HA 0.653 4.992 4.340 -0.001 0.000 0.281 511 R C -1.388 174.260 176.300 -1.088 0.000 0.991 511 R CA -0.669 54.659 56.100 -1.285 0.000 0.896 511 R CB 2.140 31.500 30.300 -1.566 0.000 1.201 511 R HN 0.369 nan 8.270 nan 0.000 0.457 512 F N -0.183 119.694 119.950 -0.122 0.000 2.664 512 F HA 0.385 4.911 4.527 -0.001 0.000 0.317 512 F C 0.489 176.325 175.800 0.059 0.000 1.108 512 F CA -1.054 56.967 58.000 0.035 0.000 0.957 512 F CB 1.825 40.825 39.000 0.001 0.000 1.365 512 F HN 0.151 nan 8.300 nan 0.000 0.475 513 Q N 0.681 120.693 119.800 0.352 0.000 2.312 513 Q HA 0.629 4.968 4.340 -0.001 0.000 0.236 513 Q C -0.609 175.493 176.000 0.171 0.000 0.965 513 Q CA -0.395 55.575 55.803 0.278 0.000 0.894 513 Q CB 1.820 30.767 28.738 0.349 0.000 1.225 513 Q HN 0.728 nan 8.270 nan 0.000 0.478 514 S N -1.640 114.114 115.700 0.090 0.000 2.636 514 S HA 0.180 4.649 4.470 -0.001 0.000 0.268 514 S C 0.299 174.839 174.600 -0.100 0.000 1.159 514 S CA -0.214 57.862 58.200 -0.206 0.000 0.815 514 S CB 0.742 63.960 63.200 0.030 0.000 1.130 514 S HN 0.644 nan 8.310 nan 0.000 0.471 515 S N -0.114 115.467 115.700 -0.198 0.000 2.500 515 S HA -0.152 4.317 4.470 -0.001 0.000 0.239 515 S C 1.416 176.116 174.600 0.167 0.000 0.989 515 S CA 1.654 59.901 58.200 0.078 0.000 0.951 515 S CB -0.975 62.292 63.200 0.111 0.000 0.759 515 S HN 0.938 nan 8.310 nan 0.000 0.523 516 H N 1.107 120.238 119.070 0.101 0.000 2.491 516 H HA 0.124 4.679 4.556 -0.002 0.000 0.290 516 H C 0.605 176.044 175.328 0.185 0.000 1.050 516 H CA 1.703 57.824 56.048 0.122 0.000 1.309 516 H CB 0.066 29.897 29.762 0.115 0.000 1.392 516 H HN 0.604 nan 8.280 nan 0.000 0.554 517 H N -2.104 116.975 119.070 0.015 0.000 3.123 517 H HA 0.129 4.684 4.556 -0.001 0.000 0.346 517 H C -2.107 173.271 175.328 0.084 0.000 1.138 517 H CA -1.311 54.728 56.048 -0.015 0.000 1.273 517 H CB 1.728 31.489 29.762 -0.000 0.000 1.926 517 H HN -0.014 nan 8.280 nan 0.000 0.524 518 P HA -0.204 nan 4.420 nan 0.000 0.217 518 P C 1.020 178.447 177.300 0.210 0.000 1.158 518 P CA 2.914 66.034 63.100 0.033 0.000 0.887 518 P CB 0.453 32.078 31.700 -0.125 0.000 0.792 519 S N -4.543 111.400 115.700 0.405 0.000 2.882 519 S HA 0.097 4.566 4.470 -0.001 0.000 0.258 519 S C 0.433 175.174 174.600 0.235 0.000 1.081 519 S CA -0.423 57.950 58.200 0.288 0.000 0.886 519 S CB -0.625 62.705 63.200 0.217 0.000 0.855 519 S HN -0.106 nan 8.310 nan 0.000 0.467 520 D N 3.538 124.037 120.400 0.165 0.000 2.488 520 D HA 0.244 4.883 4.640 -0.001 0.000 0.238 520 D C 0.510 176.845 176.300 0.059 0.000 1.138 520 D CA 0.271 54.234 54.000 -0.062 0.000 0.873 520 D CB 0.474 40.997 40.800 -0.462 0.000 1.183 520 D HN 0.655 nan 8.370 nan 0.000 0.458 521 I N -1.530 119.066 120.570 0.043 0.000 2.612 521 I HA 0.452 4.621 4.170 -0.001 0.000 0.295 521 I C 0.447 176.567 176.117 0.004 0.000 1.011 521 I CA -0.528 60.798 61.300 0.044 0.000 1.326 521 I CB 1.596 39.593 38.000 -0.006 0.000 1.427 521 I HN 0.109 nan 8.210 nan 0.000 0.537 522 T N 2.595 117.159 114.554 0.016 0.000 2.907 522 T HA 0.514 4.863 4.350 -0.001 0.000 0.292 522 T C -0.077 174.589 174.700 -0.057 0.000 1.043 522 T CA -0.366 61.741 62.100 0.011 0.000 1.003 522 T CB 1.514 70.436 68.868 0.090 0.000 1.084 522 T HN 0.976 nan 8.240 nan 0.000 0.483 523 S N 3.228 118.887 115.700 -0.068 0.000 2.681 523 S HA 0.438 4.907 4.470 -0.001 0.000 0.270 523 S C 1.450 176.036 174.600 -0.024 0.000 1.209 523 S CA -0.868 57.263 58.200 -0.116 0.000 0.988 523 S CB 0.393 63.532 63.200 -0.102 0.000 1.006 523 S HN 0.691 nan 8.310 nan 0.000 0.558 524 L N 0.175 121.337 121.223 -0.102 0.000 2.179 524 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 524 L C 2.191 179.198 176.870 0.228 0.000 1.096 524 L CA 0.953 55.709 54.840 -0.141 0.000 0.779 524 L CB -0.567 40.934 42.059 -0.931 0.000 0.922 524 L HN 0.686 nan 8.230 nan 0.000 0.443 525 D N 0.204 120.787 120.400 0.305 0.000 2.092 525 D HA -0.222 4.417 4.640 -0.001 0.000 0.193 525 D C 2.187 178.576 176.300 0.149 0.000 0.994 525 D CA 1.329 55.500 54.000 0.284 0.000 0.828 525 D CB -0.123 40.784 40.800 0.179 0.000 0.963 525 D HN 0.370 nan 8.370 nan 0.000 0.450 526 Q N -0.730 119.119 119.800 0.081 0.000 2.197 526 Q HA -0.215 4.124 4.340 -0.001 0.000 0.207 526 Q C 1.970 177.986 176.000 0.027 0.000 0.984 526 Q CA 1.216 57.032 55.803 0.021 0.000 0.869 526 Q CB -0.200 28.531 28.738 -0.012 0.000 0.906 526 Q HN 0.474 nan 8.270 nan 0.000 0.426 527 Y N -0.021 120.273 120.300 -0.009 0.000 2.243 527 Y HA -0.173 4.376 4.550 -0.002 0.000 0.293 527 Y C 1.980 177.888 175.900 0.014 0.000 1.124 527 Y CA 0.980 59.077 58.100 -0.005 0.000 1.159 527 Y CB 0.059 38.535 38.460 0.027 0.000 1.008 527 Y HN -0.152 nan 8.280 nan 0.000 0.527 528 V N 0.662 120.702 119.914 0.210 0.000 2.295 528 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 528 V C 2.262 178.344 176.094 -0.020 0.000 1.049 528 V CA 2.148 64.519 62.300 0.118 0.000 1.024 528 V CB -0.842 31.087 31.823 0.177 0.000 0.648 528 V HN 0.385 nan 8.190 nan 0.000 0.447 529 E N 0.772 120.963 120.200 -0.015 0.000 2.208 529 E HA -0.266 4.083 4.350 -0.001 0.000 0.202 529 E C 2.200 178.745 176.600 -0.092 0.000 1.014 529 E CA 1.748 58.119 56.400 -0.049 0.000 0.819 529 E CB -0.224 29.451 29.700 -0.042 0.000 0.735 529 E HN 0.529 nan 8.360 nan 0.000 0.469 530 R N -0.800 119.608 120.500 -0.153 0.000 2.246 530 R HA 0.176 4.515 4.340 -0.001 0.000 0.199 530 R C 0.630 176.808 176.300 -0.203 0.000 0.984 530 R CA 0.036 56.020 56.100 -0.194 0.000 1.015 530 R CB -0.077 30.059 30.300 -0.272 0.000 0.930 530 R HN 0.259 nan 8.270 nan 0.000 0.475 531 M N 1.210 120.682 119.600 -0.214 0.000 2.228 531 M HA -0.005 4.475 4.480 -0.001 0.000 0.303 531 M C 0.282 176.526 176.300 -0.093 0.000 1.099 531 M CA 0.904 56.107 55.300 -0.161 0.000 1.171 531 M CB 0.323 32.869 32.600 -0.090 0.000 1.412 531 M HN -0.159 nan 8.290 nan 0.000 0.447 532 K N 0.770 121.134 120.400 -0.060 0.000 2.126 532 K HA 0.054 4.373 4.320 -0.001 0.000 0.257 532 K C 0.677 177.276 176.600 -0.002 0.000 1.007 532 K CA -0.467 55.784 56.287 -0.061 0.000 0.928 532 K CB 0.760 33.190 32.500 -0.117 0.000 1.013 532 K HN 0.457 nan 8.250 nan 0.000 0.473 533 E N 1.490 121.684 120.200 -0.009 0.000 2.118 533 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 533 E C 0.627 177.241 176.600 0.022 0.000 0.992 533 E CA 1.728 58.128 56.400 0.000 0.000 0.804 533 E CB 0.256 29.953 29.700 -0.006 0.000 0.741 533 E HN 0.261 nan 8.360 nan 0.000 0.458 534 K N 0.203 120.633 120.400 0.049 0.000 2.358 534 K HA 0.117 4.436 4.320 -0.001 0.000 0.197 534 K C -0.013 176.649 176.600 0.104 0.000 1.025 534 K CA -0.019 56.307 56.287 0.066 0.000 1.104 534 K CB 0.408 32.948 32.500 0.067 0.000 0.855 534 K HN 0.247 nan 8.250 nan 0.000 0.531 535 Q N 2.163 122.048 119.800 0.141 0.000 2.307 535 Q HA -0.002 4.337 4.340 -0.001 0.000 0.259 535 Q C -0.565 175.475 176.000 0.068 0.000 0.998 535 Q CA 0.139 56.056 55.803 0.190 0.000 0.923 535 Q CB 0.691 29.643 28.738 0.356 0.000 1.196 535 Q HN 0.109 nan 8.270 nan 0.000 0.416 536 D N 2.877 123.284 120.400 0.012 0.000 2.479 536 D HA 0.128 4.767 4.640 -0.001 0.000 0.218 536 D C -0.672 175.562 176.300 -0.110 0.000 1.177 536 D CA -0.168 53.809 54.000 -0.037 0.000 0.830 536 D CB 0.537 41.322 40.800 -0.024 0.000 1.014 536 D HN 0.131 nan 8.370 nan 0.000 0.503 537 K N 0.803 121.074 120.400 -0.215 0.000 2.345 537 K HA 0.443 4.762 4.320 -0.001 0.000 0.255 537 K C -0.409 175.868 176.600 -0.537 0.000 0.934 537 K CA -0.680 55.358 56.287 -0.415 0.000 0.801 537 K CB 2.621 34.769 32.500 -0.587 0.000 1.137 537 K HN 0.064 nan 8.250 nan 0.000 0.424 538 I N 3.622 123.962 120.570 -0.383 0.000 2.312 538 I HA 0.177 4.346 4.170 -0.001 0.000 0.291 538 I C -0.358 175.654 176.117 -0.174 0.000 1.031 538 I CA -0.641 60.505 61.300 -0.256 0.000 1.293 538 I CB 0.152 37.886 38.000 -0.444 0.000 1.403 538 I HN 0.362 nan 8.210 nan 0.000 0.484 539 Y N 7.018 127.407 120.300 0.148 0.000 2.316 539 Y HA 0.424 4.973 4.550 -0.001 0.000 0.331 539 Y C 0.018 175.981 175.900 0.106 0.000 1.083 539 Y CA -0.690 57.464 58.100 0.090 0.000 1.206 539 Y CB 0.734 39.230 38.460 0.060 0.000 1.195 539 Y HN 0.427 nan 8.280 nan 0.000 0.497 540 F N 1.778 121.791 119.950 0.106 0.000 2.556 540 F HA 0.719 5.245 4.527 -0.001 0.000 0.314 540 F C -1.166 174.652 175.800 0.031 0.000 1.106 540 F CA -1.739 56.257 58.000 -0.007 0.000 0.911 540 F CB 1.425 40.334 39.000 -0.151 0.000 1.190 540 F HN 0.294 nan 8.300 nan 0.000 0.448 541 M N 4.231 123.932 119.600 0.168 0.000 2.101 541 M HA 0.729 5.208 4.480 -0.001 0.000 0.340 541 M C -0.776 175.645 176.300 0.202 0.000 1.057 541 M CA -1.061 54.310 55.300 0.118 0.000 0.984 541 M CB 0.900 33.629 32.600 0.214 0.000 1.560 541 M HN 0.888 nan 8.290 nan 0.000 0.435 542 A N 3.377 126.279 122.820 0.136 0.000 2.354 542 A HA 0.818 5.137 4.320 -0.001 0.000 0.269 542 A C 0.299 177.936 177.584 0.089 0.000 1.109 542 A CA 0.208 52.328 52.037 0.137 0.000 0.800 542 A CB -0.009 19.059 19.000 0.113 0.000 1.045 542 A HN 1.013 nan 8.150 nan 0.000 0.489 543 G N -0.945 107.906 108.800 0.084 0.000 2.721 543 G HA2 0.449 4.409 3.960 -0.001 0.000 0.296 543 G HA3 0.449 4.409 3.960 -0.001 0.000 0.296 543 G C 0.448 175.379 174.900 0.052 0.000 1.383 543 G CA 0.575 45.708 45.100 0.055 0.000 0.788 543 G HN 0.754 nan 8.290 nan 0.000 0.500 544 S N -1.514 114.208 115.700 0.038 0.000 2.483 544 S HA 0.332 4.801 4.470 -0.001 0.000 0.221 544 S C 0.993 175.613 174.600 0.033 0.000 1.030 544 S CA 1.084 59.306 58.200 0.036 0.000 0.925 544 S CB -0.282 62.935 63.200 0.028 0.000 0.795 544 S HN 1.425 nan 8.310 nan 0.000 0.511 545 S N -0.495 115.219 115.700 0.024 0.000 2.607 545 S HA 0.509 4.979 4.470 -0.001 0.000 0.273 545 S C 0.199 174.798 174.600 -0.001 0.000 1.148 545 S CA -0.777 57.436 58.200 0.021 0.000 0.833 545 S CB 1.476 64.683 63.200 0.011 0.000 1.130 545 S HN 0.272 nan 8.310 nan 0.000 0.470 546 R N 1.335 121.837 120.500 0.003 0.000 2.073 546 R HA -0.009 4.330 4.340 -0.001 0.000 0.234 546 R C 2.033 178.239 176.300 -0.156 0.000 1.134 546 R CA 1.919 57.985 56.100 -0.057 0.000 0.952 546 R CB -0.485 29.832 30.300 0.028 0.000 0.850 546 R HN 0.736 nan 8.270 nan 0.000 0.433 547 K N 0.343 120.695 120.400 -0.080 0.000 2.152 547 K HA -0.230 4.089 4.320 -0.001 0.000 0.206 547 K C 2.009 178.557 176.600 -0.088 0.000 1.048 547 K CA 1.895 58.135 56.287 -0.079 0.000 0.933 547 K CB -0.058 32.421 32.500 -0.035 0.000 0.721 547 K HN 0.398 nan 8.250 nan 0.000 0.447 548 E N -0.170 119.990 120.200 -0.067 0.000 2.031 548 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 548 E C 1.757 178.316 176.600 -0.067 0.000 0.994 548 E CA 1.213 57.586 56.400 -0.045 0.000 0.800 548 E CB -0.141 29.550 29.700 -0.015 0.000 0.752 548 E HN 0.389 nan 8.360 nan 0.000 0.447 549 A N 1.493 124.240 122.820 -0.121 0.000 1.929 549 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 549 A C 2.008 179.434 177.584 -0.263 0.000 1.176 549 A CA 1.564 53.518 52.037 -0.138 0.000 0.628 549 A CB -0.653 18.273 19.000 -0.125 0.000 0.816 549 A HN 0.570 nan 8.150 nan 0.000 0.444 550 E N -0.478 119.426 120.200 -0.493 0.000 2.208 550 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 550 E C 1.389 177.921 176.600 -0.114 0.000 0.988 550 E CA 1.370 57.512 56.400 -0.430 0.000 0.828 550 E CB -0.284 29.143 29.700 -0.455 0.000 0.763 550 E HN 0.404 nan 8.360 nan 0.000 0.478 551 S N 0.767 116.412 115.700 -0.092 0.000 2.593 551 S HA 0.018 4.487 4.470 -0.001 0.000 0.217 551 S C 0.677 175.262 174.600 -0.025 0.000 0.966 551 S CA 0.075 58.250 58.200 -0.043 0.000 0.914 551 S CB 0.290 63.465 63.200 -0.042 0.000 0.776 551 S HN 0.306 nan 8.310 nan 0.000 0.523 552 S N 2.659 118.358 115.700 -0.001 0.000 2.558 552 S HA 0.088 4.557 4.470 -0.001 0.000 0.288 552 S C -1.772 172.818 174.600 -0.017 0.000 1.318 552 S CA -1.056 57.166 58.200 0.037 0.000 1.056 552 S CB 0.725 64.026 63.200 0.170 0.000 0.853 552 S HN 0.043 nan 8.310 nan 0.000 0.505 553 P HA 0.084 nan 4.420 nan 0.000 0.229 553 P C 0.633 177.805 177.300 -0.214 0.000 1.160 553 P CA 0.856 63.817 63.100 -0.232 0.000 0.777 553 P CB -0.011 31.461 31.700 -0.379 0.000 0.814 554 F N -0.181 119.754 119.950 -0.025 0.000 2.206 554 F HA -0.132 4.394 4.527 -0.001 0.000 0.298 554 F C 2.356 178.129 175.800 -0.045 0.000 1.090 554 F CA 0.971 58.945 58.000 -0.043 0.000 1.323 554 F CB -1.252 37.716 39.000 -0.052 0.000 1.028 554 F HN -0.201 nan 8.300 nan 0.000 0.492 555 V N -1.320 118.701 119.914 0.178 0.000 2.427 555 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 555 V C 1.745 177.886 176.094 0.078 0.000 1.051 555 V CA 1.564 63.940 62.300 0.127 0.000 1.048 555 V CB -0.894 31.047 31.823 0.197 0.000 0.666 555 V HN 0.364 nan 8.190 nan 0.000 0.456 556 E N 0.253 120.484 120.200 0.051 0.000 2.164 556 E HA -0.335 4.014 4.350 -0.001 0.000 0.233 556 E C 2.455 179.073 176.600 0.030 0.000 1.073 556 E CA 2.447 58.863 56.400 0.027 0.000 0.941 556 E CB -0.377 29.317 29.700 -0.010 0.000 0.820 556 E HN 0.431 nan 8.360 nan 0.000 0.486 557 R N 0.091 120.599 120.500 0.014 0.000 2.092 557 R HA -0.076 4.264 4.340 -0.001 0.000 0.231 557 R C 2.375 178.697 176.300 0.035 0.000 1.119 557 R CA 0.713 56.822 56.100 0.015 0.000 0.970 557 R CB -0.559 29.737 30.300 -0.006 0.000 0.864 557 R HN 0.228 nan 8.270 nan 0.000 0.440 558 L N 0.816 122.041 121.223 0.004 0.000 1.955 558 L HA -0.181 4.158 4.340 -0.001 0.000 0.213 558 L C 2.539 179.506 176.870 0.162 0.000 1.072 558 L CA 1.620 56.470 54.840 0.017 0.000 0.755 558 L CB -1.421 40.553 42.059 -0.142 0.000 0.888 558 L HN 0.185 nan 8.230 nan 0.000 0.432 559 L N -0.309 120.989 121.223 0.125 0.000 1.990 559 L HA -0.307 4.032 4.340 -0.001 0.000 0.213 559 L C 2.636 179.562 176.870 0.092 0.000 1.072 559 L CA 1.699 56.613 54.840 0.124 0.000 0.755 559 L CB -0.713 41.416 42.059 0.116 0.000 0.889 559 L HN 0.339 nan 8.230 nan 0.000 0.432 560 K N 0.506 120.950 120.400 0.072 0.000 2.152 560 K HA -0.207 4.112 4.320 -0.001 0.000 0.206 560 K C 1.489 178.119 176.600 0.051 0.000 1.048 560 K CA 1.439 57.756 56.287 0.050 0.000 0.933 560 K CB 0.108 32.630 32.500 0.037 0.000 0.721 560 K HN -0.013 nan 8.250 nan 0.000 0.447 561 K N -0.526 119.929 120.400 0.091 0.000 2.520 561 K HA 0.115 4.435 4.320 -0.001 0.000 0.205 561 K C 0.044 176.631 176.600 -0.022 0.000 1.035 561 K CA 0.523 56.861 56.287 0.085 0.000 1.188 561 K CB 0.565 33.184 32.500 0.198 0.000 0.894 561 K HN 0.364 nan 8.250 nan 0.000 0.497 562 G N 0.644 109.440 108.800 -0.006 0.000 2.305 562 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.287 562 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.287 562 G C -0.349 174.451 174.900 -0.166 0.000 1.036 562 G CA 0.221 45.279 45.100 -0.071 0.000 0.887 562 G HN 0.311 nan 8.290 nan 0.000 0.505 563 Y N -0.532 119.795 120.300 0.045 0.000 2.334 563 Y HA 0.599 5.148 4.550 -0.001 0.000 0.325 563 Y C 0.933 176.895 175.900 0.102 0.000 1.308 563 Y CA -0.399 57.751 58.100 0.083 0.000 1.389 563 Y CB 0.878 39.398 38.460 0.100 0.000 1.328 563 Y HN 0.247 nan 8.280 nan 0.000 0.532 564 E N 0.466 120.869 120.200 0.338 0.000 2.212 564 E HA 0.626 4.975 4.350 -0.001 0.000 0.268 564 E C -1.936 174.938 176.600 0.457 0.000 0.902 564 E CA -0.690 55.886 56.400 0.294 0.000 0.779 564 E CB 1.609 31.401 29.700 0.153 0.000 1.172 564 E HN 0.396 nan 8.360 nan 0.000 0.409 565 V N 4.977 125.045 119.914 0.257 0.000 2.656 565 V HA 0.393 4.512 4.120 -0.001 0.000 0.307 565 V C 0.061 176.063 176.094 -0.153 0.000 1.051 565 V CA -0.793 61.605 62.300 0.165 0.000 0.893 565 V CB 1.610 33.532 31.823 0.164 0.000 0.999 565 V HN 0.684 nan 8.190 nan 0.000 0.426 566 I N 4.048 124.563 120.570 -0.092 0.000 2.474 566 I HA 0.309 4.478 4.170 -0.001 0.000 0.287 566 I C -0.815 175.240 176.117 -0.104 0.000 1.048 566 I CA -0.177 61.004 61.300 -0.198 0.000 1.383 566 I CB 0.671 38.523 38.000 -0.247 0.000 1.412 566 I HN 0.566 nan 8.210 nan 0.000 0.531 567 Y N 6.381 126.735 120.300 0.091 0.000 2.369 567 Y HA 0.432 4.982 4.550 -0.001 0.000 0.337 567 Y C -0.182 175.757 175.900 0.064 0.000 0.961 567 Y CA -1.056 57.100 58.100 0.094 0.000 1.186 567 Y CB 0.903 39.436 38.460 0.121 0.000 1.139 567 Y HN 0.282 nan 8.280 nan 0.000 0.494 568 L N 4.169 125.498 121.223 0.177 0.000 2.261 568 L HA 0.264 4.603 4.340 -0.001 0.000 0.289 568 L C 0.897 177.849 176.870 0.137 0.000 1.059 568 L CA -0.174 54.722 54.840 0.094 0.000 0.816 568 L CB 1.007 43.046 42.059 -0.034 0.000 1.191 568 L HN 0.779 nan 8.230 nan 0.000 0.431 569 T N -2.630 112.018 114.554 0.156 0.000 2.959 569 T HA 0.183 4.532 4.350 -0.001 0.000 0.254 569 T C 0.615 175.374 174.700 0.099 0.000 1.003 569 T CA -0.346 61.827 62.100 0.121 0.000 0.950 569 T CB 0.426 69.370 68.868 0.126 0.000 1.090 569 T HN 0.296 nan 8.240 nan 0.000 0.503 570 E N 2.423 122.690 120.200 0.112 0.000 2.319 570 E HA 0.345 4.694 4.350 -0.001 0.000 0.268 570 E C -1.948 174.705 176.600 0.087 0.000 1.050 570 E CA -2.917 53.532 56.400 0.083 0.000 0.878 570 E CB 1.190 30.935 29.700 0.075 0.000 1.066 570 E HN 0.084 nan 8.360 nan 0.000 0.406 571 P HA -0.062 nan 4.420 nan 0.000 0.222 571 P C 1.392 178.788 177.300 0.160 0.000 1.153 571 P CA 0.347 63.509 63.100 0.104 0.000 0.798 571 P CB 0.336 32.074 31.700 0.063 0.000 0.796 572 V N 0.284 120.261 119.914 0.105 0.000 2.515 572 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 572 V C 1.570 177.761 176.094 0.163 0.000 1.058 572 V CA 2.089 64.460 62.300 0.119 0.000 1.064 572 V CB -1.055 30.797 31.823 0.048 0.000 0.675 572 V HN -0.028 nan 8.190 nan 0.000 0.461 573 D N 0.158 120.634 120.400 0.128 0.000 2.126 573 D HA -0.261 4.378 4.640 -0.001 0.000 0.190 573 D C 2.112 178.369 176.300 -0.071 0.000 1.001 573 D CA 2.112 56.159 54.000 0.079 0.000 0.841 573 D CB -0.222 40.624 40.800 0.077 0.000 0.949 573 D HN 0.659 nan 8.370 nan 0.000 0.446 574 E N -1.266 118.888 120.200 -0.076 0.000 2.268 574 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 574 E C 1.552 177.955 176.600 -0.328 0.000 0.995 574 E CA 0.512 56.756 56.400 -0.259 0.000 0.836 574 E CB 0.024 29.592 29.700 -0.220 0.000 0.763 574 E HN 0.416 nan 8.360 nan 0.000 0.491 575 Y N -1.159 119.081 120.300 -0.100 0.000 2.420 575 Y HA -0.110 4.440 4.550 -0.001 0.000 0.292 575 Y C 2.395 178.240 175.900 -0.092 0.000 1.119 575 Y CA 0.370 58.424 58.100 -0.078 0.000 1.229 575 Y CB -0.304 38.131 38.460 -0.041 0.000 1.026 575 Y HN 0.227 nan 8.280 nan 0.000 0.554 576 C N 0.331 119.653 119.300 0.036 0.000 2.581 576 C HA -0.175 4.284 4.460 -0.001 0.000 0.287 576 C C 2.619 177.517 174.990 -0.154 0.000 1.241 576 C CA 0.986 59.993 59.018 -0.019 0.000 1.747 576 C CB -1.193 26.567 27.740 0.034 0.000 2.090 576 C HN 0.483 nan 8.230 nan 0.000 0.460 577 I N 0.709 121.065 120.570 -0.358 0.000 2.300 577 I HA -0.246 3.923 4.170 -0.001 0.000 0.252 577 I C 2.462 178.298 176.117 -0.468 0.000 1.119 577 I CA 1.726 62.605 61.300 -0.702 0.000 1.384 577 I CB -1.726 35.545 38.000 -1.215 0.000 1.062 577 I HN 0.619 nan 8.210 nan 0.000 0.426 578 Q N -0.155 119.459 119.800 -0.309 0.000 2.369 578 Q HA 0.014 4.353 4.340 -0.001 0.000 0.206 578 Q C 1.857 177.809 176.000 -0.080 0.000 0.963 578 Q CA 1.063 56.756 55.803 -0.184 0.000 0.894 578 Q CB 0.105 28.721 28.738 -0.204 0.000 0.965 578 Q HN 0.542 nan 8.270 nan 0.000 0.475 579 A N -0.310 122.474 122.820 -0.061 0.000 2.345 579 A HA 0.185 4.504 4.320 -0.001 0.000 0.225 579 A C -0.025 177.573 177.584 0.023 0.000 1.243 579 A CA -0.146 51.891 52.037 -0.001 0.000 0.875 579 A CB 0.493 19.505 19.000 0.019 0.000 0.929 579 A HN 0.225 nan 8.150 nan 0.000 0.502 580 L N 0.614 121.844 121.223 0.013 0.000 2.353 580 L HA 0.485 4.824 4.340 -0.001 0.000 0.270 580 L C -2.026 174.965 176.870 0.201 0.000 1.003 580 L CA -1.953 52.954 54.840 0.112 0.000 0.862 580 L CB 1.640 43.765 42.059 0.111 0.000 1.221 580 L HN -0.038 nan 8.230 nan 0.000 0.430 581 P HA 0.032 nan 4.420 nan 0.000 0.208 581 P C -0.037 177.371 177.300 0.180 0.000 1.200 581 P CA 1.363 64.552 63.100 0.149 0.000 0.924 581 P CB 0.172 31.928 31.700 0.095 0.000 0.774 582 E N -0.900 119.382 120.200 0.138 0.000 2.281 582 E HA 0.614 4.963 4.350 -0.001 0.000 0.262 582 E C -1.576 175.114 176.600 0.149 0.000 0.933 582 E CA -0.869 55.573 56.400 0.069 0.000 0.809 582 E CB 0.951 30.657 29.700 0.010 0.000 1.242 582 E HN 0.130 nan 8.360 nan 0.000 0.418 583 F N 1.780 121.636 119.950 -0.157 0.000 2.553 583 F HA 0.481 5.007 4.527 -0.002 0.000 0.335 583 F C -0.226 175.508 175.800 -0.109 0.000 1.148 583 F CA -0.718 57.225 58.000 -0.096 0.000 0.963 583 F CB 1.619 40.559 39.000 -0.100 0.000 1.217 583 F HN 0.683 nan 8.300 nan 0.000 0.441 584 D N 4.752 124.833 120.400 -0.533 0.000 2.716 584 D HA -0.152 4.487 4.640 -0.001 0.000 0.239 584 D C 1.090 177.265 176.300 -0.208 0.000 1.125 584 D CA 1.789 55.523 54.000 -0.445 0.000 0.681 584 D CB -1.039 39.404 40.800 -0.596 0.000 1.070 584 D HN 1.430 nan 8.370 nan 0.000 0.432 585 G N -0.392 108.322 108.800 -0.145 0.000 2.175 585 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.265 585 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.265 585 G C 0.249 175.099 174.900 -0.083 0.000 0.979 585 G CA 0.882 45.927 45.100 -0.092 0.000 0.663 585 G HN 0.465 nan 8.290 nan 0.000 0.533 586 K N 0.341 120.680 120.400 -0.102 0.000 2.182 586 K HA 0.761 5.080 4.320 -0.001 0.000 0.262 586 K C 0.492 176.977 176.600 -0.193 0.000 0.957 586 K CA -0.021 56.190 56.287 -0.127 0.000 0.842 586 K CB 1.382 33.812 32.500 -0.117 0.000 1.099 586 K HN 0.611 nan 8.250 nan 0.000 0.438 587 R N 2.478 122.876 120.500 -0.169 0.000 2.404 587 R HA 0.467 4.806 4.340 -0.001 0.000 0.291 587 R C -0.172 175.987 176.300 -0.235 0.000 1.025 587 R CA -0.386 55.631 56.100 -0.139 0.000 0.991 587 R CB -0.172 30.105 30.300 -0.038 0.000 1.053 587 R HN 0.465 nan 8.270 nan 0.000 0.479 588 F N 0.586 120.541 119.950 0.008 0.000 2.450 588 F HA 0.379 4.905 4.527 -0.002 0.000 0.339 588 F C 0.966 176.827 175.800 0.102 0.000 1.146 588 F CA 0.660 58.694 58.000 0.056 0.000 1.267 588 F CB 1.615 40.654 39.000 0.065 0.000 1.178 588 F HN 0.584 nan 8.300 nan 0.000 0.585 589 Q N 2.525 122.521 119.800 0.326 0.000 2.269 589 Q HA 0.207 4.546 4.340 -0.001 0.000 0.263 589 Q C -1.205 174.617 176.000 -0.296 0.000 0.983 589 Q CA -0.624 55.227 55.803 0.081 0.000 0.777 589 Q CB 1.096 29.857 28.738 0.038 0.000 1.273 589 Q HN 0.505 nan 8.270 nan 0.000 0.440 590 N N 3.896 122.223 118.700 -0.622 0.000 2.406 590 N HA 0.002 4.741 4.740 -0.001 0.000 0.265 590 N C 1.178 176.359 175.510 -0.548 0.000 1.203 590 N CA 0.507 52.904 53.050 -1.087 0.000 0.945 590 N CB 1.044 39.146 38.487 -0.642 0.000 1.165 590 N HN 0.662 nan 8.380 nan 0.000 0.485 591 V N 2.855 122.493 119.914 -0.461 0.000 2.439 591 V HA -0.231 3.888 4.120 -0.001 0.000 0.253 591 V C 1.853 177.663 176.094 -0.473 0.000 1.074 591 V CA 2.095 64.217 62.300 -0.297 0.000 1.076 591 V CB -1.204 30.519 31.823 -0.167 0.000 0.664 591 V HN 0.589 nan 8.190 nan 0.000 0.461 592 A N -0.418 121.948 122.820 -0.757 0.000 2.235 592 A HA 0.181 4.500 4.320 -0.001 0.000 0.208 592 A C 1.184 178.310 177.584 -0.763 0.000 1.172 592 A CA 0.524 51.713 52.037 -1.413 0.000 0.786 592 A CB -0.315 18.013 19.000 -1.120 0.000 0.804 592 A HN 0.709 nan 8.150 nan 0.000 0.479 593 K N -0.249 119.891 120.400 -0.433 0.000 2.313 593 K HA 0.456 4.775 4.320 -0.001 0.000 0.235 593 K C -0.360 176.157 176.600 -0.137 0.000 1.035 593 K CA -0.709 55.439 56.287 -0.233 0.000 0.868 593 K CB 1.284 33.672 32.500 -0.185 0.000 1.232 593 K HN 0.313 nan 8.250 nan 0.000 0.459 594 E N 0.000 120.155 120.200 -0.074 0.000 2.725 594 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 594 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 594 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 594 E HN 0.000 nan 8.360 nan 0.000 0.440