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_E 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 0.730 119.481 118.700 0.086 0.000 2.571 96 N HA 0.269 5.016 4.740 0.012 0.000 0.298 96 N C 0.577 176.164 175.510 0.129 0.000 1.671 96 N CA -0.135 52.978 53.050 0.104 0.000 0.900 96 N CB 0.523 39.059 38.487 0.081 0.000 1.365 96 N HN 0.396 nan 8.380 nan 0.000 0.493 97 K N 0.192 120.686 120.400 0.157 0.000 2.103 97 K HA -0.211 4.116 4.320 0.012 0.000 0.207 97 K C 1.334 178.100 176.600 0.276 0.000 1.048 97 K CA 1.562 57.954 56.287 0.175 0.000 0.930 97 K CB 0.142 32.744 32.500 0.171 0.000 0.716 97 K HN 0.552 nan 8.250 nan 0.000 0.444 98 E N 1.405 121.817 120.200 0.354 0.000 2.219 98 E HA -0.243 4.114 4.350 0.012 0.000 0.198 98 E C 1.957 178.611 176.600 0.090 0.000 0.998 98 E CA 1.119 57.753 56.400 0.390 0.000 0.818 98 E CB -0.727 29.236 29.700 0.439 0.000 0.741 98 E HN 0.371 nan 8.360 nan 0.000 0.477 99 I N 1.775 122.369 120.570 0.041 0.000 2.367 99 I HA -0.342 3.835 4.170 0.012 0.000 0.256 99 I C 2.265 178.242 176.117 -0.234 0.000 1.132 99 I CA 1.615 62.823 61.300 -0.153 0.000 1.397 99 I CB -0.234 37.736 38.000 -0.050 0.000 1.074 99 I HN 0.287 nan 8.210 nan 0.000 0.435 100 F N 0.644 120.487 119.950 -0.178 0.000 2.120 100 F HA -0.270 4.264 4.527 0.012 0.000 0.300 100 F C 1.889 177.572 175.800 -0.195 0.000 1.095 100 F CA 1.668 59.548 58.000 -0.199 0.000 1.249 100 F CB -1.046 37.810 39.000 -0.241 0.000 0.995 100 F HN 0.098 nan 8.300 nan 0.000 0.480 101 L N 0.973 121.302 121.223 -1.490 0.000 2.179 101 L HA 0.056 4.403 4.340 0.012 0.000 0.208 101 L C 2.691 179.232 176.870 -0.548 0.000 1.096 101 L CA 1.453 55.622 54.840 -1.119 0.000 0.779 101 L CB -1.027 40.397 42.059 -1.058 0.000 0.922 101 L HN 0.292 nan 8.230 nan 0.000 0.443 102 R N -0.648 119.395 120.500 -0.762 0.000 2.081 102 R HA -0.156 4.191 4.340 0.012 0.000 0.235 102 R C 1.987 178.080 176.300 -0.344 0.000 1.131 102 R CA 1.455 57.116 56.100 -0.731 0.000 0.960 102 R CB -0.041 29.512 30.300 -1.245 0.000 0.856 102 R HN 0.335 nan 8.270 nan 0.000 0.436 103 E N 0.774 120.797 120.200 -0.295 0.000 2.072 103 E HA -0.159 4.198 4.350 0.012 0.000 0.191 103 E C 2.095 178.655 176.600 -0.067 0.000 0.985 103 E CA 0.880 57.198 56.400 -0.137 0.000 0.801 103 E CB -0.203 29.445 29.700 -0.087 0.000 0.750 103 E HN 0.397 nan 8.360 nan 0.000 0.452 104 L N 0.212 121.389 121.223 -0.077 0.000 2.027 104 L HA -0.133 4.215 4.340 0.012 0.000 0.206 104 L C 2.538 179.395 176.870 -0.021 0.000 1.074 104 L CA 0.804 55.646 54.840 0.004 0.000 0.745 104 L CB -0.332 41.743 42.059 0.026 0.000 0.898 104 L HN 0.099 nan 8.230 nan 0.000 0.433 105 I N -0.860 119.677 120.570 -0.056 0.000 2.208 105 I HA -0.360 3.817 4.170 0.012 0.000 0.245 105 I C 2.855 178.964 176.117 -0.013 0.000 1.097 105 I CA 1.467 62.754 61.300 -0.021 0.000 1.363 105 I CB -0.243 37.757 38.000 -0.000 0.000 1.051 105 I HN 0.258 nan 8.210 nan 0.000 0.413 106 S N 1.189 116.870 115.700 -0.032 0.000 2.365 106 S HA -0.230 4.247 4.470 0.012 0.000 0.225 106 S C 1.884 176.464 174.600 -0.033 0.000 1.039 106 S CA 2.083 60.269 58.200 -0.024 0.000 1.033 106 S CB -0.340 62.834 63.200 -0.044 0.000 0.887 106 S HN 0.441 nan 8.310 nan 0.000 0.447 107 N N 1.892 120.569 118.700 -0.038 0.000 2.171 107 N HA 0.033 4.780 4.740 0.012 0.000 0.184 107 N C 2.039 177.497 175.510 -0.088 0.000 1.021 107 N CA 1.245 54.257 53.050 -0.063 0.000 0.854 107 N CB -1.065 37.386 38.487 -0.060 0.000 0.994 107 N HN 0.535 nan 8.380 nan 0.000 0.426 108 A N 0.994 123.770 122.820 -0.073 0.000 1.892 108 A HA -0.217 4.110 4.320 0.012 0.000 0.218 108 A C 2.500 180.000 177.584 -0.141 0.000 1.188 108 A CA 2.317 54.294 52.037 -0.099 0.000 0.631 108 A CB -1.069 17.893 19.000 -0.063 0.000 0.822 108 A HN 0.370 nan 8.150 nan 0.000 0.447 109 S N -0.330 115.328 115.700 -0.071 0.000 2.383 109 S HA -0.211 4.267 4.470 0.012 0.000 0.229 109 S C 1.573 176.134 174.600 -0.066 0.000 1.030 109 S CA 1.890 60.083 58.200 -0.012 0.000 1.002 109 S CB -0.559 62.721 63.200 0.132 0.000 0.829 109 S HN 0.565 nan 8.310 nan 0.000 0.467 110 D N 1.211 121.558 120.400 -0.089 0.000 2.183 110 D HA 0.141 4.788 4.640 0.012 0.000 0.203 110 D C 2.245 178.469 176.300 -0.126 0.000 0.969 110 D CA 1.155 55.087 54.000 -0.113 0.000 0.842 110 D CB -0.667 40.065 40.800 -0.113 0.000 0.957 110 D HN 0.503 nan 8.370 nan 0.000 0.484 111 A N 0.643 123.372 122.820 -0.151 0.000 1.902 111 A HA -0.101 4.226 4.320 0.012 0.000 0.217 111 A C 2.311 179.768 177.584 -0.212 0.000 1.181 111 A CA 0.842 52.783 52.037 -0.160 0.000 0.623 111 A CB -0.757 18.145 19.000 -0.163 0.000 0.818 111 A HN 0.194 nan 8.150 nan 0.000 0.443 112 L N -0.617 120.393 121.223 -0.355 0.000 2.093 112 L HA -0.171 4.177 4.340 0.012 0.000 0.208 112 L C 1.996 178.630 176.870 -0.393 0.000 1.085 112 L CA 1.324 55.796 54.840 -0.613 0.000 0.755 112 L CB -0.501 40.730 42.059 -1.381 0.000 0.904 112 L HN 0.325 nan 8.230 nan 0.000 0.435 113 D N 0.009 120.319 120.400 -0.149 0.000 2.219 113 D HA -0.155 4.492 4.640 0.012 0.000 0.205 113 D C 2.157 178.503 176.300 0.076 0.000 0.970 113 D CA 1.075 55.153 54.000 0.131 0.000 0.851 113 D CB 0.154 41.005 40.800 0.086 0.000 0.943 113 D HN 0.279 nan 8.370 nan 0.000 0.488 114 K N 0.010 120.403 120.400 -0.011 0.000 2.062 114 K HA -0.063 4.264 4.320 0.012 0.000 0.205 114 K C 2.030 178.620 176.600 -0.017 0.000 1.051 114 K CA 0.291 56.575 56.287 -0.005 0.000 0.941 114 K CB 0.033 32.515 32.500 -0.031 0.000 0.719 114 K HN 0.007 nan 8.250 nan 0.000 0.440 115 I N 1.351 121.889 120.570 -0.053 0.000 2.394 115 I HA -0.179 3.998 4.170 0.012 0.000 0.251 115 I C 2.148 178.249 176.117 -0.026 0.000 1.136 115 I CA 1.230 62.493 61.300 -0.062 0.000 1.425 115 I CB -0.081 37.856 38.000 -0.103 0.000 1.079 115 I HN 0.018 nan 8.210 nan 0.000 0.425 116 R N -0.209 120.297 120.500 0.010 0.000 2.066 116 R HA -0.115 4.232 4.340 0.012 0.000 0.232 116 R C 2.352 178.674 176.300 0.036 0.000 1.131 116 R CA 1.607 57.742 56.100 0.057 0.000 0.955 116 R CB -0.396 29.996 30.300 0.153 0.000 0.851 116 R HN 0.347 nan 8.270 nan 0.000 0.432 117 L N 0.487 121.730 121.223 0.032 0.000 2.042 117 L HA -0.233 4.115 4.340 0.012 0.000 0.210 117 L C 2.233 179.097 176.870 -0.010 0.000 1.076 117 L CA 1.399 56.239 54.840 0.000 0.000 0.749 117 L CB -0.205 41.854 42.059 -0.000 0.000 0.893 117 L HN 0.280 nan 8.230 nan 0.000 0.432 118 I N -0.913 119.652 120.570 -0.009 0.000 2.179 118 I HA -0.299 3.878 4.170 0.012 0.000 0.242 118 I C 2.484 178.591 176.117 -0.016 0.000 1.088 118 I CA 1.552 62.843 61.300 -0.016 0.000 1.357 118 I CB -0.325 37.659 38.000 -0.026 0.000 1.051 118 I HN 0.334 nan 8.210 nan 0.000 0.409 119 S N 0.890 116.582 115.700 -0.013 0.000 2.584 119 S HA -0.032 4.446 4.470 0.012 0.000 0.240 119 S C 1.743 176.341 174.600 -0.004 0.000 0.975 119 S CA 0.600 58.794 58.200 -0.009 0.000 0.949 119 S CB -0.710 62.488 63.200 -0.004 0.000 0.761 119 S HN 0.411 nan 8.310 nan 0.000 0.536 120 L N 1.579 122.798 121.223 -0.007 0.000 2.095 120 L HA -0.013 4.334 4.340 0.012 0.000 0.204 120 L C 3.081 179.946 176.870 -0.009 0.000 1.080 120 L CA 1.526 56.360 54.840 -0.009 0.000 0.759 120 L CB -1.121 40.925 42.059 -0.021 0.000 0.914 120 L HN 0.574 nan 8.230 nan 0.000 0.439 121 T N -5.018 109.530 114.554 -0.010 0.000 3.040 121 T HA 0.007 4.364 4.350 0.012 0.000 0.252 121 T C 0.681 175.378 174.700 -0.006 0.000 1.064 121 T CA -0.138 61.958 62.100 -0.007 0.000 1.110 121 T CB 0.035 68.899 68.868 -0.007 0.000 0.921 121 T HN -0.021 nan 8.240 nan 0.000 0.480 122 D N 1.569 121.964 120.400 -0.008 0.000 2.359 122 D HA 0.482 5.129 4.640 0.012 0.000 0.230 122 D C 1.127 177.421 176.300 -0.010 0.000 1.118 122 D CA 0.155 54.149 54.000 -0.010 0.000 0.844 122 D CB 1.550 42.340 40.800 -0.015 0.000 1.059 122 D HN 0.425 nan 8.370 nan 0.000 0.493 123 E N 3.510 123.705 120.200 -0.008 0.000 2.274 123 E HA -0.147 4.210 4.350 0.012 0.000 0.194 123 E C 1.118 177.712 176.600 -0.010 0.000 0.996 123 E CA 0.988 57.384 56.400 -0.006 0.000 0.840 123 E CB -0.420 29.279 29.700 -0.003 0.000 0.772 123 E HN 0.492 nan 8.360 nan 0.000 0.491 124 N N -0.474 118.217 118.700 -0.014 0.000 2.356 124 N HA 0.172 4.919 4.740 0.012 0.000 0.178 124 N C 2.147 177.640 175.510 -0.029 0.000 1.075 124 N CA 0.873 53.912 53.050 -0.018 0.000 0.889 124 N CB 0.327 38.804 38.487 -0.017 0.000 0.999 124 N HN 0.424 nan 8.380 nan 0.000 0.464 125 A N 1.789 124.588 122.820 -0.034 0.000 1.944 125 A HA -0.174 4.153 4.320 0.012 0.000 0.222 125 A C 1.861 179.410 177.584 -0.059 0.000 1.237 125 A CA 1.399 53.403 52.037 -0.054 0.000 0.668 125 A CB -0.848 18.123 19.000 -0.049 0.000 0.830 125 A HN 0.291 nan 8.150 nan 0.000 0.471 126 L N -1.216 119.982 121.223 -0.040 0.000 2.653 126 L HA 0.191 4.539 4.340 0.012 0.000 0.231 126 L C 2.409 179.259 176.870 -0.033 0.000 1.153 126 L CA 0.272 55.089 54.840 -0.038 0.000 0.933 126 L CB -0.270 41.775 42.059 -0.023 0.000 1.175 126 L HN 0.427 nan 8.230 nan 0.000 0.473 127 A N 0.618 123.418 122.820 -0.032 0.000 2.015 127 A HA -0.046 4.281 4.320 0.012 0.000 0.219 127 A C 2.340 179.907 177.584 -0.029 0.000 1.163 127 A CA 1.514 53.536 52.037 -0.026 0.000 0.646 127 A CB -0.628 18.359 19.000 -0.022 0.000 0.806 127 A HN 0.433 nan 8.150 nan 0.000 0.448 128 G N -1.140 107.637 108.800 -0.039 0.000 2.422 128 G HA2 -0.037 3.931 3.960 0.012 0.000 0.218 128 G HA3 -0.037 3.931 3.960 0.012 0.000 0.218 128 G C 0.556 175.432 174.900 -0.039 0.000 1.140 128 G CA 0.936 46.013 45.100 -0.040 0.000 0.775 128 G HN 0.511 nan 8.290 nan 0.000 0.545 129 N N -0.839 117.835 118.700 -0.043 0.000 2.648 129 N HA 0.080 4.827 4.740 0.012 0.000 0.272 129 N C 0.097 175.585 175.510 -0.037 0.000 1.118 129 N CA -0.465 52.560 53.050 -0.042 0.000 0.973 129 N CB 1.554 40.008 38.487 -0.053 0.000 1.565 129 N HN -0.177 nan 8.380 nan 0.000 0.542 130 E N 0.962 121.145 120.200 -0.027 0.000 2.274 130 E HA -0.073 4.284 4.350 0.012 0.000 0.194 130 E C 0.065 176.658 176.600 -0.011 0.000 0.996 130 E CA 0.672 57.063 56.400 -0.016 0.000 0.840 130 E CB 0.307 30.002 29.700 -0.008 0.000 0.772 130 E HN 0.753 nan 8.360 nan 0.000 0.491 131 E N 0.285 120.473 120.200 -0.021 0.000 2.318 131 E HA 0.266 4.624 4.350 0.012 0.000 0.265 131 E C -0.406 176.184 176.600 -0.018 0.000 1.069 131 E CA -0.322 56.071 56.400 -0.013 0.000 0.893 131 E CB 0.936 30.614 29.700 -0.036 0.000 1.076 131 E HN -0.073 nan 8.360 nan 0.000 0.414 132 L N 2.970 124.204 121.223 0.019 0.000 2.457 132 L HA 0.345 4.693 4.340 0.012 0.000 0.252 132 L C -0.590 176.294 176.870 0.023 0.000 1.132 132 L CA -0.500 54.332 54.840 -0.013 0.000 0.938 132 L CB 1.040 43.130 42.059 0.051 0.000 1.246 132 L HN 0.778 nan 8.230 nan 0.000 0.476 133 T N -1.432 113.106 114.554 -0.027 0.000 2.883 133 T HA 0.707 5.064 4.350 0.012 0.000 0.301 133 T C -0.575 174.100 174.700 -0.042 0.000 1.158 133 T CA -0.748 61.372 62.100 0.033 0.000 1.007 133 T CB 2.393 71.349 68.868 0.146 0.000 1.186 133 T HN -0.077 nan 8.240 nan 0.000 0.499 134 V N 1.929 121.834 119.914 -0.015 0.000 2.398 134 V HA 0.546 4.673 4.120 0.012 0.000 0.286 134 V C -0.125 175.965 176.094 -0.007 0.000 1.026 134 V CA -0.733 61.551 62.300 -0.027 0.000 0.868 134 V CB 1.225 33.041 31.823 -0.011 0.000 0.982 134 V HN 0.862 nan 8.190 nan 0.000 0.443 135 K N 5.558 125.930 120.400 -0.047 0.000 2.507 135 K HA 0.608 4.935 4.320 0.012 0.000 0.253 135 K C -1.141 175.580 176.600 0.201 0.000 0.969 135 K CA -0.376 55.848 56.287 -0.105 0.000 0.908 135 K CB 1.815 33.940 32.500 -0.626 0.000 1.127 135 K HN 0.570 nan 8.250 nan 0.000 0.437 136 I N 2.919 123.723 120.570 0.390 0.000 2.336 136 I HA 0.292 4.470 4.170 0.012 0.000 0.292 136 I C -0.130 176.313 176.117 0.544 0.000 0.991 136 I CA -0.495 61.044 61.300 0.398 0.000 1.227 136 I CB 1.168 39.343 38.000 0.292 0.000 1.366 136 I HN 0.330 nan 8.210 nan 0.000 0.466 137 K N 5.636 126.308 120.400 0.452 0.000 2.427 137 K HA 0.559 4.886 4.320 0.012 0.000 0.252 137 K C -1.518 175.276 176.600 0.324 0.000 0.931 137 K CA -0.505 56.030 56.287 0.414 0.000 0.793 137 K CB 2.000 34.693 32.500 0.321 0.000 1.211 137 K HN 0.632 nan 8.250 nan 0.000 0.426 138 C N 1.750 121.219 119.300 0.282 0.000 2.398 138 C HA 0.420 4.888 4.460 0.012 0.000 0.364 138 C C -0.321 174.750 174.990 0.135 0.000 1.219 138 C CA -0.259 58.872 59.018 0.188 0.000 2.312 138 C CB 0.560 28.422 27.740 0.203 0.000 2.428 138 C HN 0.778 nan 8.230 nan 0.000 0.564 139 D N 0.531 120.974 120.400 0.071 0.000 2.517 139 D HA 0.233 4.880 4.640 0.012 0.000 0.263 139 D C 0.750 177.066 176.300 0.028 0.000 1.233 139 D CA -0.126 53.902 54.000 0.046 0.000 0.849 139 D CB 0.601 41.449 40.800 0.080 0.000 1.261 139 D HN 0.665 nan 8.370 nan 0.000 0.516 140 K N 0.815 121.238 120.400 0.037 0.000 2.063 140 K HA -0.175 4.152 4.320 0.012 0.000 0.208 140 K C 1.879 178.493 176.600 0.024 0.000 1.048 140 K CA 2.159 58.470 56.287 0.039 0.000 0.928 140 K CB -1.108 31.425 32.500 0.054 0.000 0.713 140 K HN 0.459 nan 8.250 nan 0.000 0.442 141 E N 1.503 121.711 120.200 0.015 0.000 2.110 141 E HA -0.151 4.206 4.350 0.012 0.000 0.193 141 E C 2.077 178.682 176.600 0.008 0.000 0.988 141 E CA 1.646 58.052 56.400 0.009 0.000 0.804 141 E CB -0.434 29.266 29.700 -0.000 0.000 0.745 141 E HN 0.778 nan 8.360 nan 0.000 0.458 142 K N -0.785 119.621 120.400 0.010 0.000 2.404 142 K HA 0.101 4.428 4.320 0.012 0.000 0.194 142 K C 0.636 177.238 176.600 0.003 0.000 1.023 142 K CA 0.397 56.691 56.287 0.011 0.000 1.094 142 K CB 0.364 32.878 32.500 0.023 0.000 0.841 142 K HN 0.350 nan 8.250 nan 0.000 0.523 143 N N 1.059 119.761 118.700 0.003 0.000 2.747 143 N HA -0.174 4.574 4.740 0.012 0.000 0.249 143 N C -1.244 174.247 175.510 -0.031 0.000 1.107 143 N CA 0.533 53.581 53.050 -0.003 0.000 0.707 143 N CB -1.442 37.045 38.487 -0.001 0.000 1.054 143 N HN 0.142 nan 8.380 nan 0.000 0.555 144 L N -0.312 120.876 121.223 -0.057 0.000 2.330 144 L HA 0.731 5.078 4.340 0.012 0.000 0.271 144 L C -0.175 176.556 176.870 -0.232 0.000 1.013 144 L CA -1.251 53.489 54.840 -0.167 0.000 0.816 144 L CB 1.542 43.471 42.059 -0.217 0.000 1.287 144 L HN 0.125 nan 8.230 nan 0.000 0.435 145 L N 1.909 122.943 121.223 -0.315 0.000 2.404 145 L HA 0.467 4.814 4.340 0.012 0.000 0.272 145 L C -0.942 175.765 176.870 -0.272 0.000 0.980 145 L CA -0.086 54.629 54.840 -0.208 0.000 0.836 145 L CB 1.066 43.123 42.059 -0.004 0.000 1.238 145 L HN 0.412 nan 8.230 nan 0.000 0.408 146 H N 4.594 123.736 119.070 0.120 0.000 2.458 146 H HA 0.656 5.219 4.556 0.012 0.000 0.330 146 H C -0.942 174.468 175.328 0.137 0.000 1.111 146 H CA -0.684 55.431 56.048 0.112 0.000 1.245 146 H CB 2.161 31.982 29.762 0.097 0.000 1.456 146 H HN 0.378 nan 8.280 nan 0.000 0.488 147 V N 3.454 123.502 119.914 0.223 0.000 2.380 147 V HA 0.127 4.254 4.120 0.012 0.000 0.272 147 V C -0.012 176.144 176.094 0.104 0.000 1.011 147 V CA -0.673 61.722 62.300 0.158 0.000 0.826 147 V CB 1.118 33.016 31.823 0.125 0.000 1.040 147 V HN 0.760 nan 8.190 nan 0.000 0.441 148 T N 3.297 117.902 114.554 0.085 0.000 2.753 148 T HA 0.460 4.817 4.350 0.012 0.000 0.297 148 T C -0.266 174.415 174.700 -0.031 0.000 0.981 148 T CA -0.422 61.691 62.100 0.021 0.000 0.956 148 T CB 0.778 69.653 68.868 0.011 0.000 0.936 148 T HN 0.893 nan 8.240 nan 0.000 0.463 149 D N 0.917 121.284 120.400 -0.055 0.000 2.193 149 D HA 0.349 4.997 4.640 0.012 0.000 0.249 149 D C 0.807 177.042 176.300 -0.108 0.000 1.034 149 D CA -0.861 53.081 54.000 -0.096 0.000 0.902 149 D CB 0.850 41.577 40.800 -0.122 0.000 1.182 149 D HN 0.362 nan 8.370 nan 0.000 0.436 150 T N -0.492 113.986 114.554 -0.127 0.000 3.332 150 T HA 0.397 4.755 4.350 0.012 0.000 0.246 150 T C 0.972 175.586 174.700 -0.142 0.000 0.943 150 T CA -0.611 61.418 62.100 -0.119 0.000 0.922 150 T CB -0.461 68.344 68.868 -0.106 0.000 1.086 150 T HN 0.488 nan 8.240 nan 0.000 0.590 151 G N 0.570 109.276 108.800 -0.157 0.000 2.514 151 G HA2 0.278 4.245 3.960 0.012 0.000 0.245 151 G HA3 0.278 4.245 3.960 0.012 0.000 0.245 151 G C 1.094 175.908 174.900 -0.142 0.000 1.488 151 G CA -0.054 44.939 45.100 -0.179 0.000 1.063 151 G HN 0.246 nan 8.290 nan 0.000 0.557 152 V N 0.111 119.949 119.914 -0.128 0.000 2.667 152 V HA 0.322 4.449 4.120 0.012 0.000 0.252 152 V C 1.552 177.597 176.094 -0.083 0.000 1.065 152 V CA 2.358 64.592 62.300 -0.111 0.000 1.083 152 V CB -1.179 30.609 31.823 -0.057 0.000 0.692 152 V HN 1.981 nan 8.190 nan 0.000 0.468 153 G N -0.016 108.758 108.800 -0.043 0.000 2.828 153 G HA2 -0.232 3.735 3.960 0.012 0.000 0.463 153 G HA3 -0.232 3.735 3.960 0.012 0.000 0.463 153 G C -0.585 174.379 174.900 0.106 0.000 1.394 153 G CA 0.140 45.246 45.100 0.010 0.000 0.862 153 G HN 0.516 nan 8.290 nan 0.000 0.540 154 M N 1.169 120.810 119.600 0.069 0.000 2.267 154 M HA 0.399 4.886 4.480 0.012 0.000 0.289 154 M C 0.729 177.005 176.300 -0.040 0.000 1.043 154 M CA -0.384 54.900 55.300 -0.027 0.000 0.928 154 M CB 2.478 35.003 32.600 -0.124 0.000 1.613 154 M HN 1.099 nan 8.290 nan 0.000 0.450 155 T N -1.106 113.338 114.554 -0.183 0.000 2.802 155 T HA 0.211 4.568 4.350 0.012 0.000 0.305 155 T C 1.064 175.599 174.700 -0.275 0.000 1.053 155 T CA -0.349 61.629 62.100 -0.203 0.000 1.058 155 T CB 1.295 69.994 68.868 -0.281 0.000 0.988 155 T HN 0.840 nan 8.240 nan 0.000 0.539 156 R N 0.829 121.033 120.500 -0.493 0.000 2.083 156 R HA -0.142 4.205 4.340 0.012 0.000 0.237 156 R C 2.846 179.010 176.300 -0.227 0.000 1.137 156 R CA 2.153 57.901 56.100 -0.586 0.000 0.951 156 R CB -1.145 28.646 30.300 -0.849 0.000 0.851 156 R HN 0.942 nan 8.270 nan 0.000 0.434 157 E N 1.153 121.248 120.200 -0.175 0.000 2.118 157 E HA -0.232 4.125 4.350 0.012 0.000 0.195 157 E C 1.732 178.273 176.600 -0.099 0.000 0.992 157 E CA 1.672 58.014 56.400 -0.097 0.000 0.804 157 E CB -0.496 29.151 29.700 -0.087 0.000 0.741 157 E HN 0.704 nan 8.360 nan 0.000 0.458 158 E N -0.247 119.861 120.200 -0.153 0.000 2.028 158 E HA -0.037 4.320 4.350 0.012 0.000 0.191 158 E C 2.391 178.885 176.600 -0.176 0.000 0.988 158 E CA 0.918 57.219 56.400 -0.165 0.000 0.799 158 E CB -0.211 29.364 29.700 -0.209 0.000 0.755 158 E HN 0.489 nan 8.360 nan 0.000 0.447 159 L N 0.721 121.834 121.223 -0.183 0.000 2.051 159 L HA -0.253 4.095 4.340 0.012 0.000 0.214 159 L C 2.502 179.244 176.870 -0.213 0.000 1.076 159 L CA 1.005 55.704 54.840 -0.235 0.000 0.758 159 L CB -0.528 41.471 42.059 -0.100 0.000 0.890 159 L HN 0.067 nan 8.230 nan 0.000 0.433 160 V N -0.075 119.838 119.914 -0.002 0.000 2.307 160 V HA -0.296 3.831 4.120 0.012 0.000 0.245 160 V C 3.008 179.133 176.094 0.051 0.000 1.045 160 V CA 2.469 64.866 62.300 0.162 0.000 1.024 160 V CB -1.012 30.966 31.823 0.258 0.000 0.651 160 V HN 0.558 nan 8.190 nan 0.000 0.449 161 K N 0.340 120.735 120.400 -0.009 0.000 2.031 161 K HA -0.144 4.183 4.320 0.012 0.000 0.205 161 K C 1.786 178.347 176.600 -0.065 0.000 1.049 161 K CA 1.729 58.008 56.287 -0.013 0.000 0.939 161 K CB -1.029 31.456 32.500 -0.025 0.000 0.717 161 K HN 0.571 nan 8.250 nan 0.000 0.438 162 N N 0.357 118.975 118.700 -0.137 0.000 2.381 162 N HA 0.032 4.779 4.740 0.012 0.000 0.182 162 N C 1.085 176.480 175.510 -0.192 0.000 1.025 162 N CA 0.962 53.916 53.050 -0.161 0.000 0.888 162 N CB 0.105 38.465 38.487 -0.211 0.000 0.965 162 N HN 0.443 nan 8.380 nan 0.000 0.438 163 L N -1.363 119.668 121.223 -0.320 0.000 2.818 163 L HA 0.464 4.811 4.340 0.012 0.000 0.243 163 L C 1.045 177.834 176.870 -0.134 0.000 1.185 163 L CA -0.446 54.164 54.840 -0.384 0.000 0.988 163 L CB 0.253 41.645 42.059 -1.112 0.000 1.292 163 L HN 0.042 nan 8.230 nan 0.000 0.519 164 G N -0.012 108.763 108.800 -0.041 0.000 3.291 164 G HA2 0.602 4.570 3.960 0.012 0.000 0.173 164 G HA3 0.602 4.570 3.960 0.012 0.000 0.173 164 G C -0.482 174.476 174.900 0.098 0.000 1.099 164 G CA 0.356 45.514 45.100 0.097 0.000 0.794 164 G HN 0.073 nan 8.290 nan 0.000 0.651 198 G N 1.415 110.318 108.800 0.171 0.000 4.373 198 G HA2 0.588 4.555 3.960 0.012 0.000 0.337 198 G HA3 0.588 4.555 3.960 0.012 0.000 0.337 198 G C -0.580 174.435 174.900 0.193 0.000 1.442 198 G CA 0.153 45.367 45.100 0.189 0.000 1.150 198 G HN 1.538 nan 8.290 nan 0.000 0.517 199 F N 0.402 120.367 119.950 0.024 0.000 2.856 199 F HA 0.357 4.892 4.527 0.012 0.000 0.338 199 F C 0.591 176.271 175.800 -0.200 0.000 1.100 199 F CA -0.508 57.382 58.000 -0.184 0.000 1.150 199 F CB 0.678 39.459 39.000 -0.365 0.000 1.101 199 F HN 0.239 nan 8.300 nan 0.000 0.548 200 Y N 0.430 120.619 120.300 -0.185 0.000 2.523 200 Y HA 0.035 4.593 4.550 0.012 0.000 0.279 200 Y C 2.644 178.516 175.900 -0.046 0.000 1.139 200 Y CA 0.788 58.824 58.100 -0.106 0.000 1.296 200 Y CB -0.430 38.090 38.460 0.099 0.000 1.045 200 Y HN 0.232 nan 8.280 nan 0.000 0.538 201 S N 0.079 115.798 115.700 0.033 0.000 2.440 201 S HA -0.243 4.234 4.470 0.012 0.000 0.238 201 S C 2.170 176.738 174.600 -0.054 0.000 1.010 201 S CA 0.782 58.998 58.200 0.026 0.000 0.972 201 S CB -0.564 62.654 63.200 0.030 0.000 0.774 201 S HN 0.398 nan 8.310 nan 0.000 0.501 202 A N 0.648 123.325 122.820 -0.239 0.000 2.131 202 A HA 0.113 4.441 4.320 0.012 0.000 0.220 202 A C 1.629 178.940 177.584 -0.455 0.000 1.158 202 A CA 0.982 52.781 52.037 -0.397 0.000 0.665 202 A CB -0.960 17.666 19.000 -0.622 0.000 0.795 202 A HN 0.564 nan 8.150 nan 0.000 0.460 203 F N -0.482 119.356 119.950 -0.186 0.000 2.661 203 F HA 0.092 4.626 4.527 0.012 0.000 0.298 203 F C 1.806 177.538 175.800 -0.114 0.000 1.137 203 F CA 0.432 58.362 58.000 -0.116 0.000 1.454 203 F CB -0.291 38.689 39.000 -0.033 0.000 1.103 203 F HN 0.114 nan 8.300 nan 0.000 0.577 204 L N -0.402 120.829 121.223 0.014 0.000 2.131 204 L HA -0.170 4.177 4.340 0.012 0.000 0.210 204 L C 2.156 178.960 176.870 -0.110 0.000 1.092 204 L CA 1.287 56.112 54.840 -0.025 0.000 0.759 204 L CB -0.499 41.550 42.059 -0.016 0.000 0.903 204 L HN 0.185 nan 8.230 nan 0.000 0.435 205 V N -5.019 114.724 119.914 -0.286 0.000 3.605 205 V HA 0.521 4.648 4.120 0.012 0.000 0.284 205 V C 0.584 176.496 176.094 -0.303 0.000 1.386 205 V CA 0.069 62.138 62.300 -0.385 0.000 1.053 205 V CB 0.032 31.316 31.823 -0.900 0.000 0.857 205 V HN 0.121 nan 8.190 nan 0.000 0.436 206 A N -0.078 122.590 122.820 -0.254 0.000 2.386 206 A HA 0.716 5.043 4.320 0.012 0.000 0.311 206 A C 0.138 177.701 177.584 -0.035 0.000 1.068 206 A CA -0.169 51.754 52.037 -0.189 0.000 0.743 206 A CB 1.537 20.356 19.000 -0.300 0.000 1.258 206 A HN 0.116 nan 8.150 nan 0.000 0.429 207 D N -0.008 120.389 120.400 -0.004 0.000 2.249 207 D HA 0.090 4.737 4.640 0.012 0.000 0.205 207 D C 0.135 176.501 176.300 0.110 0.000 0.962 207 D CA 1.356 55.397 54.000 0.068 0.000 0.860 207 D CB 0.404 41.224 40.800 0.033 0.000 0.955 207 D HN 0.455 nan 8.370 nan 0.000 0.505 208 K N 0.142 120.563 120.400 0.036 0.000 2.535 208 K HA 0.386 4.713 4.320 0.012 0.000 0.251 208 K C -1.747 174.824 176.600 -0.049 0.000 0.942 208 K CA -0.512 55.803 56.287 0.045 0.000 0.798 208 K CB 2.263 34.779 32.500 0.028 0.000 1.267 208 K HN -0.347 nan 8.250 nan 0.000 0.434 209 V N 5.870 125.759 119.914 -0.041 0.000 2.384 209 V HA 0.533 4.660 4.120 0.012 0.000 0.287 209 V C -0.414 175.784 176.094 0.173 0.000 1.020 209 V CA -0.660 61.620 62.300 -0.033 0.000 0.850 209 V CB 1.248 32.934 31.823 -0.228 0.000 0.987 209 V HN 0.672 nan 8.190 nan 0.000 0.436 210 I N 5.283 125.956 120.570 0.171 0.000 2.382 210 I HA 0.400 4.577 4.170 0.012 0.000 0.285 210 I C -0.510 175.763 176.117 0.260 0.000 1.007 210 I CA -0.689 60.738 61.300 0.213 0.000 1.142 210 I CB 1.906 39.983 38.000 0.128 0.000 1.289 210 I HN 0.278 nan 8.210 nan 0.000 0.453 211 V N 5.286 125.421 119.914 0.370 0.000 2.318 211 V HA 0.264 4.391 4.120 0.012 0.000 0.271 211 V C 0.280 176.477 176.094 0.171 0.000 1.030 211 V CA -0.312 62.117 62.300 0.215 0.000 0.844 211 V CB 1.066 32.931 31.823 0.070 0.000 1.015 211 V HN 0.686 nan 8.190 nan 0.000 0.460 212 T N 4.146 118.764 114.554 0.108 0.000 2.743 212 T HA 0.478 4.835 4.350 0.012 0.000 0.292 212 T C 0.005 174.732 174.700 0.046 0.000 0.972 212 T CA -0.040 62.111 62.100 0.085 0.000 0.967 212 T CB 1.197 70.103 68.868 0.063 0.000 0.926 212 T HN 0.642 nan 8.240 nan 0.000 0.459 213 S N 2.231 117.968 115.700 0.061 0.000 2.599 213 S HA 0.762 5.240 4.470 0.012 0.000 0.287 213 S C -1.424 173.219 174.600 0.071 0.000 1.105 213 S CA -0.860 57.361 58.200 0.036 0.000 0.899 213 S CB 1.374 64.573 63.200 -0.002 0.000 1.100 213 S HN 0.578 nan 8.310 nan 0.000 0.482 214 K N 2.402 122.832 120.400 0.050 0.000 2.637 214 K HA 0.372 4.699 4.320 0.012 0.000 0.248 214 K C -1.546 175.094 176.600 0.067 0.000 0.971 214 K CA -0.510 55.816 56.287 0.065 0.000 0.858 214 K CB 0.669 33.182 32.500 0.021 0.000 1.170 214 K HN 0.770 nan 8.250 nan 0.000 0.443 215 H N 3.243 122.315 119.070 0.003 0.000 2.533 215 H HA 0.348 4.912 4.556 0.012 0.000 0.343 215 H C 0.022 175.346 175.328 -0.007 0.000 1.160 215 H CA -0.376 55.661 56.048 -0.018 0.000 1.218 215 H CB 1.623 31.368 29.762 -0.029 0.000 1.566 215 H HN 0.652 nan 8.280 nan 0.000 0.522 216 N N 1.865 120.344 118.700 -0.368 0.000 2.289 216 N HA -0.139 4.608 4.740 0.012 0.000 0.184 216 N C 0.435 175.971 175.510 0.042 0.000 1.016 216 N CA 0.749 53.708 53.050 -0.153 0.000 0.872 216 N CB 0.102 38.451 38.487 -0.231 0.000 0.973 216 N HN 0.527 nan 8.380 nan 0.000 0.433 217 N N 0.550 119.413 118.700 0.271 0.000 2.268 217 N HA 0.036 4.783 4.740 0.012 0.000 0.204 217 N C -0.645 174.951 175.510 0.143 0.000 1.124 217 N CA 0.253 53.425 53.050 0.202 0.000 0.838 217 N CB 0.612 39.225 38.487 0.210 0.000 0.994 217 N HN 0.209 nan 8.380 nan 0.000 0.489 218 D N -0.984 119.509 120.400 0.155 0.000 2.615 218 D HA 0.143 4.790 4.640 0.012 0.000 0.267 218 D C -0.596 175.791 176.300 0.145 0.000 1.236 218 D CA -0.284 53.799 54.000 0.139 0.000 0.839 218 D CB 1.621 42.494 40.800 0.122 0.000 1.380 218 D HN 0.043 nan 8.370 nan 0.000 0.433 219 T N -1.353 113.303 114.554 0.170 0.000 2.874 219 T HA 0.395 4.752 4.350 0.012 0.000 0.281 219 T C 0.496 175.263 174.700 0.111 0.000 0.994 219 T CA -0.577 61.576 62.100 0.089 0.000 1.015 219 T CB 1.066 69.939 68.868 0.008 0.000 1.028 219 T HN 0.370 nan 8.240 nan 0.000 0.523 220 Q N 0.624 120.423 119.800 -0.001 0.000 2.428 220 Q HA 0.160 4.507 4.340 0.012 0.000 0.276 220 Q C -0.957 174.939 176.000 -0.174 0.000 1.059 220 Q CA 0.533 56.338 55.803 0.002 0.000 0.923 220 Q CB 0.192 28.913 28.738 -0.027 0.000 1.283 220 Q HN 0.837 nan 8.270 nan 0.000 0.447 221 H N 0.958 120.050 119.070 0.037 0.000 2.985 221 H HA 0.566 5.129 4.556 0.012 0.000 0.360 221 H C -1.159 174.215 175.328 0.076 0.000 1.221 221 H CA -0.590 55.492 56.048 0.057 0.000 1.121 221 H CB 1.356 31.158 29.762 0.066 0.000 1.854 221 H HN 0.513 nan 8.280 nan 0.000 0.551 222 I N 1.189 121.897 120.570 0.230 0.000 2.499 222 I HA 0.170 4.347 4.170 0.012 0.000 0.288 222 I C -1.334 174.951 176.117 0.279 0.000 1.048 222 I CA -0.492 60.930 61.300 0.203 0.000 1.062 222 I CB 1.752 39.823 38.000 0.119 0.000 1.238 222 I HN 0.446 nan 8.210 nan 0.000 0.426 223 W N 7.509 128.865 121.300 0.092 0.000 2.529 223 W HA 0.584 5.252 4.660 0.012 0.000 0.321 223 W C -0.724 175.865 176.519 0.117 0.000 1.047 223 W CA -0.136 57.276 57.345 0.112 0.000 1.216 223 W CB 1.347 30.832 29.460 0.041 0.000 1.357 223 W HN 0.511 nan 8.180 nan 0.000 0.489 224 E N 3.411 123.362 120.200 -0.415 0.000 2.367 224 E HA 0.725 5.082 4.350 0.012 0.000 0.273 224 E C -1.482 174.687 176.600 -0.718 0.000 0.903 224 E CA -1.079 55.083 56.400 -0.397 0.000 0.764 224 E CB 2.132 31.760 29.700 -0.120 0.000 1.252 224 E HN 0.206 nan 8.360 nan 0.000 0.446 225 S N 1.023 116.477 115.700 -0.411 0.000 2.562 225 S HA 0.278 4.755 4.470 0.012 0.000 0.274 225 S C -1.319 173.379 174.600 0.162 0.000 1.160 225 S CA -0.472 57.619 58.200 -0.182 0.000 0.933 225 S CB 0.885 63.953 63.200 -0.220 0.000 1.100 225 S HN 0.658 nan 8.310 nan 0.000 0.468 226 D N 2.762 123.233 120.400 0.119 0.000 2.395 226 D HA 0.133 4.780 4.640 0.012 0.000 0.226 226 D C 1.001 177.337 176.300 0.061 0.000 1.146 226 D CA 0.669 54.767 54.000 0.162 0.000 0.830 226 D CB -0.171 40.668 40.800 0.065 0.000 0.958 226 D HN 1.162 nan 8.370 nan 0.000 0.501 227 S N -0.505 115.168 115.700 -0.046 0.000 2.981 227 S HA -0.298 4.179 4.470 0.012 0.000 0.274 227 S C 0.674 175.186 174.600 -0.145 0.000 1.297 227 S CA 1.146 59.123 58.200 -0.372 0.000 1.266 227 S CB -2.322 60.302 63.200 -0.960 0.000 1.542 227 S HN 0.405 nan 8.310 nan 0.000 0.674 228 N N 2.168 120.837 118.700 -0.053 0.000 2.322 228 N HA 0.260 5.007 4.740 0.012 0.000 0.181 228 N C 0.535 176.045 175.510 0.001 0.000 1.088 228 N CA 1.036 54.068 53.050 -0.029 0.000 0.885 228 N CB 0.304 38.774 38.487 -0.029 0.000 1.013 228 N HN 1.051 nan 8.380 nan 0.000 0.472 229 E N -0.768 119.450 120.200 0.030 0.000 2.388 229 E HA 0.394 4.751 4.350 0.012 0.000 0.269 229 E C -1.498 175.163 176.600 0.101 0.000 1.172 229 E CA -1.005 55.411 56.400 0.027 0.000 0.887 229 E CB 1.162 30.822 29.700 -0.067 0.000 1.544 229 E HN -0.080 nan 8.360 nan 0.000 0.451 230 F N -0.664 119.218 119.950 -0.113 0.000 2.693 230 F HA 0.793 5.327 4.527 0.012 0.000 0.309 230 F C -1.554 174.109 175.800 -0.228 0.000 1.129 230 F CA -0.291 57.527 58.000 -0.304 0.000 0.948 230 F CB 1.987 40.720 39.000 -0.445 0.000 1.315 230 F HN 0.714 nan 8.300 nan 0.000 0.447 231 S N 1.413 117.026 115.700 -0.145 0.000 2.547 231 S HA 0.811 5.289 4.470 0.012 0.000 0.281 231 S C -1.894 172.740 174.600 0.056 0.000 1.118 231 S CA -0.661 57.490 58.200 -0.081 0.000 0.947 231 S CB 1.523 64.667 63.200 -0.093 0.000 1.053 231 S HN 0.909 nan 8.310 nan 0.000 0.482 232 V N 4.710 124.726 119.914 0.170 0.000 2.357 232 V HA 0.567 4.694 4.120 0.012 0.000 0.284 232 V C 0.087 176.293 176.094 0.187 0.000 1.018 232 V CA -0.658 61.789 62.300 0.245 0.000 0.841 232 V CB 0.692 32.725 31.823 0.349 0.000 0.991 232 V HN 0.964 nan 8.190 nan 0.000 0.437 233 I N 2.144 122.818 120.570 0.174 0.000 2.797 233 I HA 0.995 5.172 4.170 0.012 0.000 0.307 233 I C 0.330 176.522 176.117 0.124 0.000 1.033 233 I CA -0.836 60.540 61.300 0.127 0.000 1.071 233 I CB 2.007 40.041 38.000 0.058 0.000 1.255 233 I HN 0.564 nan 8.210 nan 0.000 0.445 234 A N 2.731 125.557 122.820 0.011 0.000 2.407 234 A HA 0.164 4.491 4.320 0.012 0.000 0.248 234 A C -0.210 177.288 177.584 -0.143 0.000 1.082 234 A CA -0.200 51.692 52.037 -0.242 0.000 0.785 234 A CB 0.135 18.996 19.000 -0.231 0.000 1.020 234 A HN 0.824 nan 8.150 nan 0.000 0.489 235 D N 2.423 122.715 120.400 -0.180 0.000 2.338 235 D HA 0.209 4.856 4.640 0.012 0.000 0.255 235 D C -1.225 175.034 176.300 -0.068 0.000 1.237 235 D CA -1.641 52.309 54.000 -0.082 0.000 0.883 235 D CB 1.081 41.844 40.800 -0.062 0.000 1.087 235 D HN 0.202 nan 8.370 nan 0.000 0.485 236 P HA -0.152 nan 4.420 nan 0.000 0.216 236 P C 0.951 178.231 177.300 -0.033 0.000 1.150 236 P CA 0.979 64.059 63.100 -0.034 0.000 0.843 236 P CB 0.306 31.992 31.700 -0.023 0.000 0.787 237 R N -0.871 119.609 120.500 -0.033 0.000 2.280 237 R HA 0.213 4.560 4.340 0.012 0.000 0.207 237 R C 1.467 177.746 176.300 -0.034 0.000 1.043 237 R CA 0.599 56.680 56.100 -0.032 0.000 1.006 237 R CB -0.591 29.690 30.300 -0.032 0.000 0.885 237 R HN 0.251 nan 8.270 nan 0.000 0.467 238 G N 1.371 110.146 108.800 -0.042 0.000 2.584 238 G HA2 -0.337 3.630 3.960 0.012 0.000 0.229 238 G HA3 -0.337 3.630 3.960 0.012 0.000 0.229 238 G C -0.683 174.193 174.900 -0.040 0.000 1.320 238 G CA -0.210 44.863 45.100 -0.044 0.000 0.891 238 G HN 0.371 nan 8.290 nan 0.000 0.573 239 N N 1.362 120.043 118.700 -0.032 0.000 2.605 239 N HA 0.283 5.031 4.740 0.012 0.000 0.282 239 N C 1.825 177.319 175.510 -0.026 0.000 1.206 239 N CA 1.189 54.224 53.050 -0.025 0.000 1.074 239 N CB 0.038 38.514 38.487 -0.018 0.000 1.434 239 N HN 0.946 nan 8.380 nan 0.000 0.506 240 T N -0.537 114.000 114.554 -0.029 0.000 3.054 240 T HA 0.042 4.399 4.350 0.012 0.000 0.259 240 T C 1.605 176.284 174.700 -0.034 0.000 1.092 240 T CA 0.437 62.517 62.100 -0.033 0.000 1.121 240 T CB -0.051 68.794 68.868 -0.039 0.000 0.912 240 T HN 0.347 nan 8.240 nan 0.000 0.489 241 L N 0.218 121.422 121.223 -0.030 0.000 2.416 241 L HA 0.358 4.705 4.340 0.012 0.000 0.216 241 L C 2.517 179.364 176.870 -0.038 0.000 1.098 241 L CA 0.575 55.394 54.840 -0.035 0.000 0.840 241 L CB -0.741 41.301 42.059 -0.029 0.000 0.981 241 L HN 0.574 nan 8.230 nan 0.000 0.462 242 G N 0.818 109.599 108.800 -0.032 0.000 4.754 242 G HA2 -0.358 3.609 3.960 0.012 0.000 0.222 242 G HA3 -0.358 3.609 3.960 0.012 0.000 0.222 242 G C 0.579 175.454 174.900 -0.041 0.000 1.377 242 G CA 0.580 45.660 45.100 -0.035 0.000 0.942 242 G HN 0.364 nan 8.290 nan 0.000 0.671 243 R N 0.086 120.555 120.500 -0.052 0.000 2.680 243 R HA 0.567 4.914 4.340 0.012 0.000 0.269 243 R C 0.209 176.468 176.300 -0.068 0.000 1.026 243 R CA 0.687 56.748 56.100 -0.065 0.000 0.889 243 R CB 1.186 31.432 30.300 -0.089 0.000 1.241 243 R HN 2.236 nan 8.270 nan 0.000 0.463 244 G N 0.657 109.417 108.800 -0.067 0.000 2.306 244 G HA2 -0.023 3.944 3.960 0.012 0.000 0.262 244 G HA3 -0.023 3.944 3.960 0.012 0.000 0.262 244 G C -1.495 173.372 174.900 -0.054 0.000 1.263 244 G CA -0.369 44.688 45.100 -0.073 0.000 1.088 244 G HN 0.663 nan 8.290 nan 0.000 0.489 245 T N 0.020 114.538 114.554 -0.061 0.000 2.956 245 T HA 0.681 5.038 4.350 0.012 0.000 0.312 245 T C -0.896 173.785 174.700 -0.032 0.000 1.151 245 T CA -0.174 61.893 62.100 -0.055 0.000 1.024 245 T CB 2.014 70.823 68.868 -0.099 0.000 1.140 245 T HN 0.876 nan 8.240 nan 0.000 0.473 246 T N 3.310 117.863 114.554 -0.002 0.000 2.809 246 T HA 0.453 4.811 4.350 0.012 0.000 0.284 246 T C -0.209 174.537 174.700 0.077 0.000 0.992 246 T CA -0.704 61.421 62.100 0.041 0.000 0.957 246 T CB 0.478 69.373 68.868 0.045 0.000 0.942 246 T HN 0.417 nan 8.240 nan 0.000 0.439 247 I N 4.013 124.644 120.570 0.101 0.000 2.287 247 I HA 0.224 4.401 4.170 0.012 0.000 0.290 247 I C 0.620 176.830 176.117 0.157 0.000 1.069 247 I CA -0.403 60.981 61.300 0.141 0.000 1.237 247 I CB -0.146 37.962 38.000 0.180 0.000 1.418 247 I HN 0.517 nan 8.210 nan 0.000 0.481 248 T N 7.686 122.338 114.554 0.163 0.000 2.728 248 T HA 0.509 4.867 4.350 0.012 0.000 0.296 248 T C 0.350 175.062 174.700 0.020 0.000 0.940 248 T CA -0.354 61.825 62.100 0.133 0.000 1.013 248 T CB 0.822 69.829 68.868 0.231 0.000 0.912 248 T HN 0.262 nan 8.240 nan 0.000 0.484 249 L N 3.750 124.931 121.223 -0.070 0.000 2.272 249 L HA 0.454 4.801 4.340 0.012 0.000 0.289 249 L C -0.058 176.739 176.870 -0.122 0.000 1.032 249 L CA -1.106 53.661 54.840 -0.122 0.000 0.810 249 L CB 1.375 43.327 42.059 -0.179 0.000 1.205 249 L HN 0.335 nan 8.230 nan 0.000 0.422 250 V N 5.459 125.318 119.914 -0.092 0.000 2.338 250 V HA 0.173 4.300 4.120 0.012 0.000 0.255 250 V C 0.584 176.631 176.094 -0.079 0.000 1.082 250 V CA -0.243 62.018 62.300 -0.066 0.000 0.951 250 V CB 0.496 32.302 31.823 -0.030 0.000 1.102 250 V HN 0.530 nan 8.190 nan 0.000 0.489 251 L N 4.950 126.124 121.223 -0.081 0.000 2.426 251 L HA 0.290 4.637 4.340 0.012 0.000 0.271 251 L C 0.934 177.776 176.870 -0.046 0.000 1.169 251 L CA -0.203 54.583 54.840 -0.089 0.000 0.836 251 L CB 0.466 42.489 42.059 -0.061 0.000 1.112 251 L HN 0.537 nan 8.230 nan 0.000 0.465 252 K N 1.642 122.013 120.400 -0.049 0.000 2.336 252 K HA -0.050 4.277 4.320 0.012 0.000 0.262 252 K C 1.082 177.686 176.600 0.006 0.000 0.992 252 K CA 0.010 56.288 56.287 -0.015 0.000 0.927 252 K CB 0.536 33.028 32.500 -0.013 0.000 0.956 252 K HN 0.651 nan 8.250 nan 0.000 0.495 253 E N 1.534 121.741 120.200 0.011 0.000 2.409 253 E HA -0.182 4.175 4.350 0.012 0.000 0.198 253 E C 0.828 177.443 176.600 0.024 0.000 1.024 253 E CA 1.034 57.443 56.400 0.016 0.000 0.861 253 E CB 0.097 29.805 29.700 0.013 0.000 0.788 253 E HN 0.578 nan 8.360 nan 0.000 0.521 254 E N 0.815 121.033 120.200 0.029 0.000 2.474 254 E HA 0.115 4.472 4.350 0.012 0.000 0.195 254 E C 0.827 177.467 176.600 0.065 0.000 1.039 254 E CA 0.425 56.848 56.400 0.038 0.000 0.881 254 E CB 0.775 30.497 29.700 0.035 0.000 0.970 254 E HN 0.275 nan 8.360 nan 0.000 0.486 255 A N 0.886 123.756 122.820 0.084 0.000 2.637 255 A HA 0.324 4.651 4.320 0.012 0.000 0.293 255 A C 1.263 178.956 177.584 0.181 0.000 1.216 255 A CA -0.376 51.774 52.037 0.189 0.000 0.956 255 A CB 0.085 19.191 19.000 0.175 0.000 1.174 255 A HN 0.092 nan 8.150 nan 0.000 0.525 256 S N 0.756 116.505 115.700 0.082 0.000 2.547 256 S HA -0.092 4.385 4.470 0.012 0.000 0.235 256 S C 1.024 175.648 174.600 0.040 0.000 0.980 256 S CA 1.026 59.262 58.200 0.060 0.000 0.941 256 S CB -0.155 63.065 63.200 0.033 0.000 0.763 256 S HN 0.634 nan 8.310 nan 0.000 0.532 257 D N 0.441 120.829 120.400 -0.021 0.000 2.317 257 D HA -0.024 4.623 4.640 0.012 0.000 0.211 257 D C 0.679 176.882 176.300 -0.162 0.000 0.966 257 D CA 0.781 54.703 54.000 -0.131 0.000 0.876 257 D CB -0.173 40.478 40.800 -0.249 0.000 0.927 257 D HN 0.527 nan 8.370 nan 0.000 0.519 258 Y N 0.271 120.621 120.300 0.084 0.000 2.502 258 Y HA 0.167 4.724 4.550 0.012 0.000 0.295 258 Y C 1.999 177.964 175.900 0.109 0.000 1.193 258 Y CA 0.021 58.199 58.100 0.130 0.000 1.295 258 Y CB -0.031 38.537 38.460 0.180 0.000 1.059 258 Y HN -0.084 nan 8.280 nan 0.000 0.514 259 L N -0.585 120.742 121.223 0.173 0.000 2.477 259 L HA 0.049 4.396 4.340 0.012 0.000 0.220 259 L C 0.459 177.403 176.870 0.124 0.000 1.106 259 L CA 0.210 55.130 54.840 0.134 0.000 0.851 259 L CB 0.054 42.168 42.059 0.091 0.000 0.994 259 L HN 0.020 nan 8.230 nan 0.000 0.462 260 E N 1.138 121.396 120.200 0.096 0.000 2.290 260 E HA 0.051 4.408 4.350 0.012 0.000 0.277 260 E C 1.023 177.684 176.600 0.102 0.000 1.035 260 E CA -0.013 56.436 56.400 0.082 0.000 0.873 260 E CB 1.687 31.408 29.700 0.036 0.000 1.029 260 E HN 0.184 nan 8.360 nan 0.000 0.419 261 L N 2.138 123.430 121.223 0.117 0.000 2.043 261 L HA -0.253 4.094 4.340 0.012 0.000 0.212 261 L C 1.322 178.238 176.870 0.076 0.000 1.075 261 L CA 1.369 56.282 54.840 0.121 0.000 0.752 261 L CB -0.013 42.114 42.059 0.113 0.000 0.891 261 L HN 0.402 nan 8.230 nan 0.000 0.432 262 D N -1.260 119.165 120.400 0.042 0.000 2.183 262 D HA -0.122 4.525 4.640 0.012 0.000 0.203 262 D C 2.114 178.426 176.300 0.019 0.000 0.969 262 D CA 1.403 55.413 54.000 0.017 0.000 0.842 262 D CB -0.182 40.617 40.800 -0.002 0.000 0.957 262 D HN 0.292 nan 8.370 nan 0.000 0.484 263 T N 1.577 116.145 114.554 0.023 0.000 2.708 263 T HA -0.091 4.266 4.350 0.012 0.000 0.266 263 T C 2.023 176.763 174.700 0.067 0.000 1.037 263 T CA 0.429 62.538 62.100 0.015 0.000 1.146 263 T CB 0.030 68.879 68.868 -0.032 0.000 0.865 263 T HN 0.061 nan 8.240 nan 0.000 0.435 264 I N 1.456 122.095 120.570 0.115 0.000 2.142 264 I HA -0.122 4.055 4.170 0.012 0.000 0.240 264 I C 2.373 178.557 176.117 0.111 0.000 1.078 264 I CA 1.538 62.934 61.300 0.161 0.000 1.343 264 I CB -0.944 37.176 38.000 0.200 0.000 1.046 264 I HN 0.290 nan 8.210 nan 0.000 0.405 265 K N 0.385 120.837 120.400 0.086 0.000 2.044 265 K HA -0.251 4.076 4.320 0.012 0.000 0.210 265 K C 1.998 178.607 176.600 0.014 0.000 1.049 265 K CA 1.690 58.010 56.287 0.055 0.000 0.927 265 K CB -0.306 32.215 32.500 0.036 0.000 0.713 265 K HN 0.281 nan 8.250 nan 0.000 0.443 266 N N 1.271 119.971 118.700 0.000 0.000 2.069 266 N HA -0.163 4.585 4.740 0.012 0.000 0.191 266 N C 1.785 177.248 175.510 -0.079 0.000 1.031 266 N CA 1.366 54.394 53.050 -0.038 0.000 0.852 266 N CB -0.110 38.358 38.487 -0.031 0.000 1.018 266 N HN 0.128 nan 8.380 nan 0.000 0.423 267 L N 0.198 121.402 121.223 -0.032 0.000 2.005 267 L HA -0.128 4.219 4.340 0.012 0.000 0.207 267 L C 2.524 179.350 176.870 -0.074 0.000 1.072 267 L CA 0.740 55.542 54.840 -0.064 0.000 0.744 267 L CB -0.660 41.484 42.059 0.141 0.000 0.895 267 L HN -0.049 nan 8.230 nan 0.000 0.433 268 V N 0.285 120.221 119.914 0.037 0.000 2.219 268 V HA -0.398 3.729 4.120 0.012 0.000 0.248 268 V C 2.570 178.654 176.094 -0.016 0.000 1.053 268 V CA 2.267 64.600 62.300 0.055 0.000 1.009 268 V CB -0.629 31.238 31.823 0.073 0.000 0.636 268 V HN 0.443 nan 8.190 nan 0.000 0.445 269 K N -0.040 120.329 120.400 -0.051 0.000 2.127 269 K HA -0.317 4.011 4.320 0.012 0.000 0.208 269 K C 2.255 178.767 176.600 -0.147 0.000 1.047 269 K CA 2.315 58.549 56.287 -0.088 0.000 0.927 269 K CB -0.196 32.256 32.500 -0.080 0.000 0.716 269 K HN 0.468 nan 8.250 nan 0.000 0.450 270 K N -0.366 119.894 120.400 -0.234 0.000 2.025 270 K HA -0.160 4.167 4.320 0.012 0.000 0.207 270 K C 1.483 177.904 176.600 -0.299 0.000 1.049 270 K CA 1.634 57.712 56.287 -0.349 0.000 0.933 270 K CB -0.125 32.033 32.500 -0.569 0.000 0.714 270 K HN 0.262 nan 8.250 nan 0.000 0.438 271 Y N 0.237 120.520 120.300 -0.028 0.000 2.490 271 Y HA 0.114 4.671 4.550 0.012 0.000 0.281 271 Y C 2.038 177.927 175.900 -0.018 0.000 1.174 271 Y CA -0.212 57.879 58.100 -0.014 0.000 1.295 271 Y CB 0.578 39.018 38.460 -0.032 0.000 1.062 271 Y HN 0.081 nan 8.280 nan 0.000 0.522 272 S N -0.126 115.599 115.700 0.040 0.000 2.414 272 S HA -0.193 4.284 4.470 0.012 0.000 0.227 272 S C 1.902 176.454 174.600 -0.079 0.000 1.022 272 S CA 0.630 58.824 58.200 -0.009 0.000 0.958 272 S CB -0.147 63.019 63.200 -0.056 0.000 0.797 272 S HN 0.493 nan 8.310 nan 0.000 0.493 273 Q N 0.233 119.915 119.800 -0.197 0.000 2.124 273 Q HA -0.219 4.128 4.340 0.012 0.000 0.215 273 Q C 0.570 176.234 176.000 -0.560 0.000 1.015 273 Q CA 2.022 57.528 55.803 -0.496 0.000 0.890 273 Q CB -0.184 28.075 28.738 -0.799 0.000 0.966 273 Q HN 0.574 nan 8.270 nan 0.000 0.412 274 F N -0.394 119.600 119.950 0.073 0.000 2.641 274 F HA 0.264 4.798 4.527 0.012 0.000 0.302 274 F C -0.057 175.807 175.800 0.108 0.000 1.098 274 F CA -0.512 57.565 58.000 0.128 0.000 1.318 274 F CB 0.515 39.652 39.000 0.228 0.000 1.035 274 F HN -0.037 nan 8.300 nan 0.000 0.551 275 I N 1.062 121.721 120.570 0.150 0.000 2.474 275 I HA 0.086 4.263 4.170 0.012 0.000 0.287 275 I C 0.565 176.693 176.117 0.018 0.000 1.048 275 I CA 0.024 61.398 61.300 0.122 0.000 1.383 275 I CB 0.513 38.583 38.000 0.116 0.000 1.412 275 I HN 0.101 nan 8.210 nan 0.000 0.531 276 N N 5.180 123.846 118.700 -0.058 0.000 2.276 276 N HA 0.160 4.907 4.740 0.012 0.000 0.212 276 N C -0.791 174.403 175.510 -0.527 0.000 1.127 276 N CA 0.229 53.107 53.050 -0.287 0.000 0.834 276 N CB 0.097 38.402 38.487 -0.303 0.000 1.014 276 N HN 0.339 nan 8.380 nan 0.000 0.491 277 F N 1.297 121.242 119.950 -0.007 0.000 2.529 277 F HA 0.404 4.938 4.527 0.012 0.000 0.320 277 F C -2.000 173.744 175.800 -0.093 0.000 1.118 277 F CA -2.692 55.291 58.000 -0.029 0.000 0.915 277 F CB 1.840 40.830 39.000 -0.017 0.000 1.161 277 F HN -0.188 nan 8.300 nan 0.000 0.445 278 P HA 0.104 nan 4.420 nan 0.000 0.263 278 P C -0.510 176.581 177.300 -0.350 0.000 1.195 278 P CA 0.525 63.491 63.100 -0.222 0.000 0.762 278 P CB 0.675 32.259 31.700 -0.193 0.000 0.799 279 I N 4.714 125.032 120.570 -0.420 0.000 2.362 279 I HA 0.281 4.458 4.170 0.012 0.000 0.289 279 I C -0.127 175.764 176.117 -0.375 0.000 0.994 279 I CA -0.863 60.272 61.300 -0.275 0.000 1.158 279 I CB 0.744 38.691 38.000 -0.088 0.000 1.315 279 I HN 0.258 nan 8.210 nan 0.000 0.451 280 Y N 5.023 125.364 120.300 0.069 0.000 2.409 280 Y HA 0.610 5.167 4.550 0.012 0.000 0.339 280 Y C -0.036 176.106 175.900 0.403 0.000 1.033 280 Y CA -1.006 57.219 58.100 0.209 0.000 1.094 280 Y CB 1.802 40.349 38.460 0.145 0.000 1.210 280 Y HN 0.142 nan 8.280 nan 0.000 0.456 281 V N 2.324 122.619 119.914 0.635 0.000 2.540 281 V HA 0.132 4.259 4.120 0.012 0.000 0.302 281 V C -0.743 175.712 176.094 0.603 0.000 1.035 281 V CA -1.283 61.371 62.300 0.590 0.000 0.873 281 V CB 1.810 33.834 31.823 0.334 0.000 0.992 281 V HN 0.860 nan 8.190 nan 0.000 0.428 282 W N 6.098 127.568 121.300 0.284 0.000 2.659 282 W HA 0.363 5.031 4.660 0.012 0.000 0.342 282 W C 0.189 176.841 176.519 0.221 0.000 1.287 282 W CA 0.173 57.460 57.345 -0.097 0.000 1.460 282 W CB 0.866 30.096 29.460 -0.382 0.000 1.503 282 W HN 0.776 nan 8.180 nan 0.000 0.483 283 S N 3.086 118.668 115.700 -0.198 0.000 2.709 283 S HA 0.674 5.151 4.470 0.012 0.000 0.302 283 S C -0.284 173.836 174.600 -0.800 0.000 1.127 283 S CA -0.841 57.206 58.200 -0.255 0.000 0.905 283 S CB 1.710 64.815 63.200 -0.157 0.000 1.151 283 S HN 0.392 nan 8.310 nan 0.000 0.510 284 S N -0.664 114.328 115.700 -1.181 0.000 2.651 284 S HA 0.939 5.416 4.470 0.012 0.000 0.291 284 S C -0.390 173.796 174.600 -0.689 0.000 1.141 284 S CA -0.530 56.838 58.200 -1.387 0.000 1.027 284 S CB 1.009 63.112 63.200 -1.828 0.000 1.043 284 S HN 1.441 nan 8.310 nan 0.000 0.530 285 K N 0.519 120.590 120.400 -0.550 0.000 2.527 285 K HA 0.751 5.078 4.320 0.012 0.000 0.260 285 K C -0.421 176.026 176.600 -0.254 0.000 0.937 285 K CA -0.859 55.234 56.287 -0.325 0.000 0.826 285 K CB 1.203 33.556 32.500 -0.246 0.000 1.359 285 K HN 0.829 nan 8.250 nan 0.000 0.434 329 T N 1.857 116.381 114.554 -0.051 0.000 2.779 329 T HA 0.519 4.876 4.350 0.012 0.000 0.296 329 T C -0.344 174.311 174.700 -0.075 0.000 0.938 329 T CA -0.214 61.829 62.100 -0.096 0.000 1.119 329 T CB 0.168 69.013 68.868 -0.038 0.000 0.891 329 T HN 0.653 nan 8.240 nan 0.000 0.526 330 V N 4.022 123.828 119.914 -0.181 0.000 2.531 330 V HA 0.426 4.553 4.120 0.012 0.000 0.301 330 V C -0.851 175.053 176.094 -0.317 0.000 1.034 330 V CA -1.265 60.954 62.300 -0.134 0.000 0.865 330 V CB 1.556 33.315 31.823 -0.108 0.000 0.995 330 V HN 0.861 nan 8.190 nan 0.000 0.424 331 W N 2.685 123.804 121.300 -0.301 0.000 2.417 331 W HA 0.706 5.373 4.660 0.012 0.000 0.317 331 W C 0.075 176.009 176.519 -0.976 0.000 1.121 331 W CA 0.272 57.221 57.345 -0.661 0.000 1.208 331 W CB 1.348 30.446 29.460 -0.603 0.000 1.253 331 W HN 0.611 nan 8.180 nan 0.000 0.533 332 D N 0.473 120.201 120.400 -1.120 0.000 2.665 332 D HA 0.320 4.967 4.640 0.012 0.000 0.287 332 D C -1.804 174.063 176.300 -0.721 0.000 1.266 332 D CA -0.946 52.498 54.000 -0.927 0.000 0.830 332 D CB 0.821 41.445 40.800 -0.292 0.000 1.356 332 D HN 0.242 nan 8.370 nan 0.000 0.437 333 W N 1.385 122.703 121.300 0.030 0.000 2.304 333 W HA 0.339 5.006 4.660 0.012 0.000 0.313 333 W C 0.478 177.079 176.519 0.137 0.000 1.323 333 W CA -0.304 57.149 57.345 0.181 0.000 1.223 333 W CB 0.579 30.089 29.460 0.082 0.000 1.237 333 W HN 0.145 nan 8.180 nan 0.000 0.535 334 E N 3.985 124.453 120.200 0.446 0.000 2.129 334 E HA 0.197 4.555 4.350 0.012 0.000 0.268 334 E C -0.905 175.921 176.600 0.377 0.000 0.900 334 E CA -1.156 55.425 56.400 0.302 0.000 0.755 334 E CB 0.995 30.768 29.700 0.122 0.000 1.117 334 E HN 0.367 nan 8.360 nan 0.000 0.410 335 L N 4.672 126.109 121.223 0.356 0.000 2.514 335 L HA -0.019 4.328 4.340 0.012 0.000 0.280 335 L C 0.471 177.336 176.870 -0.009 0.000 1.223 335 L CA 0.798 55.675 54.840 0.062 0.000 0.864 335 L CB 0.568 42.655 42.059 0.046 0.000 1.118 335 L HN 0.821 nan 8.230 nan 0.000 0.494 336 M N 2.694 122.236 119.600 -0.098 0.000 2.449 336 M HA 0.193 4.680 4.480 0.012 0.000 0.262 336 M C -0.121 176.124 176.300 -0.092 0.000 1.152 336 M CA 0.248 55.511 55.300 -0.061 0.000 1.104 336 M CB -0.620 31.959 32.600 -0.034 0.000 1.416 336 M HN 0.842 nan 8.290 nan 0.000 0.519 337 N N -0.526 118.098 118.700 -0.127 0.000 2.831 337 N HA 0.217 4.964 4.740 0.012 0.000 0.276 337 N C -1.615 173.815 175.510 -0.134 0.000 1.416 337 N CA -0.439 52.531 53.050 -0.132 0.000 0.799 337 N CB 1.217 39.626 38.487 -0.131 0.000 1.554 337 N HN -0.278 nan 8.380 nan 0.000 0.541 338 D N 0.461 120.774 120.400 -0.145 0.000 2.392 338 D HA 0.263 4.911 4.640 0.012 0.000 0.228 338 D C 0.948 177.154 176.300 -0.156 0.000 1.074 338 D CA -0.585 53.330 54.000 -0.141 0.000 0.838 338 D CB 0.668 41.379 40.800 -0.148 0.000 1.067 338 D HN 0.613 nan 8.370 nan 0.000 0.511 339 I N 3.004 123.490 120.570 -0.141 0.000 2.530 339 I HA -0.166 4.011 4.170 0.012 0.000 0.257 339 I C 0.903 176.900 176.117 -0.200 0.000 1.179 339 I CA 0.779 61.986 61.300 -0.156 0.000 1.440 339 I CB 0.078 38.008 38.000 -0.116 0.000 1.087 339 I HN 0.182 nan 8.210 nan 0.000 0.440 340 K N 2.704 122.986 120.400 -0.197 0.000 2.378 340 K HA 0.172 4.499 4.320 0.012 0.000 0.288 340 K C -2.252 174.131 176.600 -0.362 0.000 1.057 340 K CA -1.630 54.510 56.287 -0.245 0.000 0.971 340 K CB 0.548 32.933 32.500 -0.191 0.000 0.975 340 K HN 0.007 nan 8.250 nan 0.000 0.475 341 P HA -0.006 nan 4.420 nan 0.000 0.272 341 P C 0.571 177.357 177.300 -0.856 0.000 1.230 341 P CA -0.233 62.285 63.100 -0.969 0.000 0.788 341 P CB 0.481 31.080 31.700 -1.836 0.000 0.949 342 I N -0.869 119.243 120.570 -0.764 0.000 2.500 342 I HA -0.036 4.141 4.170 0.012 0.000 0.252 342 I C 1.486 177.317 176.117 -0.476 0.000 1.142 342 I CA 0.602 61.603 61.300 -0.498 0.000 1.451 342 I CB -0.835 36.948 38.000 -0.361 0.000 1.093 342 I HN 0.352 nan 8.210 nan 0.000 0.430 343 W N 1.011 122.065 121.300 -0.411 0.000 2.825 343 W HA 0.126 4.793 4.660 0.012 0.000 0.243 343 W C 1.687 178.147 176.519 -0.099 0.000 1.293 343 W CA 0.172 57.282 57.345 -0.391 0.000 1.403 343 W CB -0.871 28.373 29.460 -0.361 0.000 1.134 343 W HN 0.090 nan 8.180 nan 0.000 0.666 344 Q N 0.981 120.580 119.800 -0.336 0.000 2.356 344 Q HA 0.174 4.521 4.340 0.012 0.000 0.205 344 Q C 0.395 176.351 176.000 -0.073 0.000 0.901 344 Q CA 0.370 56.084 55.803 -0.148 0.000 0.938 344 Q CB 0.130 28.697 28.738 -0.285 0.000 1.081 344 Q HN 0.406 nan 8.270 nan 0.000 0.517 345 R N 1.419 121.873 120.500 -0.078 0.000 2.531 345 R HA 0.256 4.604 4.340 0.012 0.000 0.273 345 R C -2.305 174.035 176.300 0.066 0.000 1.070 345 R CA -1.643 54.438 56.100 -0.032 0.000 1.112 345 R CB -0.118 30.133 30.300 -0.083 0.000 1.049 345 R HN -0.090 nan 8.270 nan 0.000 0.508 346 P HA 0.065 nan 4.420 nan 0.000 0.271 346 P C -0.113 177.214 177.300 0.045 0.000 1.216 346 P CA 0.077 63.184 63.100 0.012 0.000 0.771 346 P CB 1.049 32.747 31.700 -0.003 0.000 0.864 347 S N 2.104 117.807 115.700 0.004 0.000 2.370 347 S HA -0.227 4.250 4.470 0.012 0.000 0.226 347 S C 2.224 176.907 174.600 0.139 0.000 1.033 347 S CA 2.022 60.282 58.200 0.100 0.000 1.011 347 S CB -1.000 62.188 63.200 -0.019 0.000 0.852 347 S HN 0.660 nan 8.310 nan 0.000 0.457 348 K N 1.377 121.818 120.400 0.068 0.000 2.218 348 K HA -0.131 4.196 4.320 0.012 0.000 0.205 348 K C 1.590 178.226 176.600 0.060 0.000 1.046 348 K CA 1.807 58.131 56.287 0.062 0.000 0.933 348 K CB -0.837 31.681 32.500 0.030 0.000 0.728 348 K HN 0.684 nan 8.250 nan 0.000 0.454 349 E N -0.541 119.687 120.200 0.047 0.000 2.472 349 E HA 0.108 4.465 4.350 0.012 0.000 0.196 349 E C -0.552 176.049 176.600 0.003 0.000 1.033 349 E CA -0.166 56.245 56.400 0.018 0.000 0.886 349 E CB 0.749 30.445 29.700 -0.005 0.000 0.944 349 E HN 0.309 nan 8.360 nan 0.000 0.492 350 V N 3.276 123.206 119.914 0.025 0.000 2.364 350 V HA 0.079 4.206 4.120 0.012 0.000 0.272 350 V C 0.340 176.432 176.094 -0.005 0.000 1.036 350 V CA -0.621 61.620 62.300 -0.098 0.000 0.880 350 V CB 1.151 32.768 31.823 -0.344 0.000 0.991 350 V HN 0.062 nan 8.190 nan 0.000 0.460 351 E N 2.727 122.907 120.200 -0.033 0.000 2.404 351 E HA -0.006 4.351 4.350 0.012 0.000 0.261 351 E C 0.721 177.410 176.600 0.149 0.000 1.074 351 E CA 0.026 56.468 56.400 0.068 0.000 0.917 351 E CB 1.148 30.871 29.700 0.038 0.000 0.965 351 E HN 0.814 nan 8.360 nan 0.000 0.433 352 D N 1.244 121.799 120.400 0.257 0.000 2.264 352 D HA -0.150 4.497 4.640 0.012 0.000 0.208 352 D C 0.725 177.166 176.300 0.235 0.000 0.966 352 D CA 0.965 55.177 54.000 0.353 0.000 0.864 352 D CB 0.341 41.340 40.800 0.331 0.000 0.933 352 D HN 0.272 nan 8.370 nan 0.000 0.499 353 D N 0.465 120.962 120.400 0.162 0.000 2.097 353 D HA -0.146 4.501 4.640 0.012 0.000 0.195 353 D C 1.878 178.267 176.300 0.149 0.000 0.989 353 D CA 0.864 54.947 54.000 0.139 0.000 0.827 353 D CB -0.300 40.563 40.800 0.105 0.000 0.966 353 D HN 0.470 nan 8.370 nan 0.000 0.456 354 E N -0.189 120.078 120.200 0.111 0.000 2.031 354 E HA -0.190 4.167 4.350 0.012 0.000 0.193 354 E C 2.184 178.870 176.600 0.144 0.000 0.994 354 E CA 0.803 57.292 56.400 0.147 0.000 0.800 354 E CB -0.256 29.445 29.700 0.000 0.000 0.752 354 E HN 0.323 nan 8.360 nan 0.000 0.447 355 Y N 1.232 121.541 120.300 0.015 0.000 2.139 355 Y HA -0.263 4.294 4.550 0.013 0.000 0.282 355 Y C 2.223 178.152 175.900 0.048 0.000 1.179 355 Y CA 1.465 59.495 58.100 -0.117 0.000 1.161 355 Y CB -0.223 37.777 38.460 -0.766 0.000 0.970 355 Y HN -0.049 nan 8.280 nan 0.000 0.511 356 K N -0.624 119.888 120.400 0.187 0.000 2.031 356 K HA -0.079 4.248 4.320 0.012 0.000 0.205 356 K C 2.448 179.124 176.600 0.127 0.000 1.049 356 K CA 0.969 57.365 56.287 0.183 0.000 0.939 356 K CB -0.409 32.196 32.500 0.175 0.000 0.717 356 K HN 0.237 nan 8.250 nan 0.000 0.438 357 A N 1.270 124.171 122.820 0.136 0.000 1.865 357 A HA -0.222 4.105 4.320 0.012 0.000 0.217 357 A C 2.045 179.490 177.584 -0.231 0.000 1.191 357 A CA 1.564 53.661 52.037 0.101 0.000 0.623 357 A CB -0.951 18.260 19.000 0.351 0.000 0.826 357 A HN 0.421 nan 8.150 nan 0.000 0.444 358 F N -0.788 118.763 119.950 -0.664 0.000 2.154 358 F HA -0.273 4.261 4.527 0.012 0.000 0.301 358 F C 2.093 177.472 175.800 -0.702 0.000 1.087 358 F CA 2.213 59.520 58.000 -1.156 0.000 1.274 358 F CB -0.370 38.259 39.000 -0.619 0.000 1.009 358 F HN 0.416 nan 8.300 nan 0.000 0.485 359 Y N 1.226 121.086 120.300 -0.734 0.000 2.163 359 Y HA -0.124 4.434 4.550 0.012 0.000 0.288 359 Y C 2.278 177.531 175.900 -1.079 0.000 1.136 359 Y CA 1.963 59.261 58.100 -1.338 0.000 1.147 359 Y CB -0.580 37.185 38.460 -1.158 0.000 0.987 359 Y HN -0.013 nan 8.280 nan 0.000 0.509 360 K N -0.067 119.942 120.400 -0.651 0.000 2.057 360 K HA -0.157 4.170 4.320 0.012 0.000 0.207 360 K C 2.151 178.430 176.600 -0.535 0.000 1.049 360 K CA 1.621 57.596 56.287 -0.521 0.000 0.931 360 K CB -0.410 31.984 32.500 -0.178 0.000 0.714 360 K HN 0.406 nan 8.250 nan 0.000 0.440 361 S N 0.628 116.025 115.700 -0.506 0.000 2.660 361 S HA -0.087 4.390 4.470 0.012 0.000 0.228 361 S C 0.929 175.364 174.600 -0.275 0.000 0.966 361 S CA 0.196 58.215 58.200 -0.303 0.000 0.940 361 S CB -0.588 62.512 63.200 -0.166 0.000 0.773 361 S HN 0.440 nan 8.310 nan 0.000 0.535 362 F N -0.336 119.312 119.950 -0.503 0.000 2.837 362 F HA 0.547 5.081 4.527 0.012 0.000 0.328 362 F C 0.561 176.134 175.800 -0.379 0.000 1.173 362 F CA -0.124 57.629 58.000 -0.413 0.000 1.160 362 F CB 0.296 39.032 39.000 -0.439 0.000 1.115 362 F HN 0.265 nan 8.300 nan 0.000 0.512 363 S N -1.560 113.870 115.700 -0.450 0.000 2.760 363 S HA 0.457 4.934 4.470 0.012 0.000 0.263 363 S C 0.902 175.339 174.600 -0.272 0.000 1.007 363 S CA 0.482 58.482 58.200 -0.334 0.000 1.358 363 S CB 0.049 62.944 63.200 -0.510 0.000 1.228 363 S HN 0.735 nan 8.310 nan 0.000 0.684 364 K N 1.961 122.195 120.400 -0.277 0.000 1.673 364 K HA -0.428 3.899 4.320 0.012 0.000 0.127 364 K C 0.898 177.394 176.600 -0.173 0.000 1.035 364 K CA 3.329 59.507 56.287 -0.183 0.000 0.314 364 K CB -2.681 29.761 32.500 -0.098 0.000 0.670 364 K HN 0.956 nan 8.250 nan 0.000 0.842 365 E N -2.084 118.065 120.200 -0.085 0.000 4.490 365 E HA -0.260 4.097 4.350 0.012 0.000 0.236 365 E C 0.693 177.287 176.600 -0.011 0.000 0.798 365 E CA 2.474 58.856 56.400 -0.031 0.000 1.295 365 E CB -1.639 28.059 29.700 -0.004 0.000 1.683 365 E HN 2.083 nan 8.360 nan 0.000 0.383 366 S N 1.203 116.876 115.700 -0.044 0.000 3.491 366 S HA -0.219 4.258 4.470 0.012 0.000 0.371 366 S C -0.843 173.783 174.600 0.044 0.000 0.980 366 S CA 1.175 59.368 58.200 -0.011 0.000 1.204 366 S CB -1.151 62.049 63.200 0.000 0.000 0.915 366 S HN 0.457 nan 8.310 nan 0.000 0.482 367 D N 0.204 120.656 120.400 0.087 0.000 2.619 367 D HA 0.526 5.173 4.640 0.012 0.000 0.241 367 D C -0.527 175.874 176.300 0.168 0.000 1.087 367 D CA -0.897 53.171 54.000 0.112 0.000 0.851 367 D CB 0.552 41.410 40.800 0.097 0.000 1.474 367 D HN 0.029 nan 8.370 nan 0.000 0.478 368 D N 1.589 122.068 120.400 0.131 0.000 2.563 368 D HA 0.071 4.718 4.640 0.012 0.000 0.229 368 D C -1.896 174.437 176.300 0.054 0.000 1.159 368 D CA -0.159 53.916 54.000 0.125 0.000 0.869 368 D CB -0.056 40.818 40.800 0.123 0.000 1.203 368 D HN 0.254 nan 8.370 nan 0.000 0.478 369 P HA 0.040 nan 4.420 nan 0.000 0.277 369 P C 0.703 178.009 177.300 0.010 0.000 1.240 369 P CA -0.491 62.426 63.100 -0.306 0.000 0.798 369 P CB 0.911 32.278 31.700 -0.555 0.000 0.979 370 M N 1.143 120.776 119.600 0.056 0.000 2.117 370 M HA -0.050 4.438 4.480 0.012 0.000 0.262 370 M C 0.252 176.623 176.300 0.117 0.000 1.065 370 M CA 1.925 57.303 55.300 0.129 0.000 1.114 370 M CB -0.155 32.575 32.600 0.216 0.000 1.361 370 M HN 0.517 nan 8.290 nan 0.000 0.408 371 A N -0.841 122.047 122.820 0.114 0.000 2.577 371 A HA 0.517 4.844 4.320 0.012 0.000 0.297 371 A C -1.787 175.840 177.584 0.071 0.000 1.060 371 A CA -0.840 51.216 52.037 0.032 0.000 0.697 371 A CB 0.575 19.559 19.000 -0.027 0.000 1.281 371 A HN 0.480 nan 8.150 nan 0.000 0.402 372 Y N 0.059 120.323 120.300 -0.060 0.000 2.524 372 Y HA 0.887 5.445 4.550 0.013 0.000 0.344 372 Y C -0.796 174.963 175.900 -0.235 0.000 1.012 372 Y CA -1.755 56.194 58.100 -0.252 0.000 1.068 372 Y CB 1.301 39.541 38.460 -0.367 0.000 1.249 372 Y HN 0.703 nan 8.280 nan 0.000 0.468 373 I N 2.375 122.894 120.570 -0.084 0.000 2.647 373 I HA 0.427 4.605 4.170 0.012 0.000 0.295 373 I C -1.612 174.610 176.117 0.175 0.000 1.078 373 I CA -0.646 60.661 61.300 0.012 0.000 1.048 373 I CB 1.877 39.913 38.000 0.060 0.000 1.239 373 I HN 0.949 nan 8.210 nan 0.000 0.421 374 H N 7.701 126.823 119.070 0.087 0.000 2.906 374 H HA 0.569 5.132 4.556 0.012 0.000 0.324 374 H C -2.003 173.429 175.328 0.174 0.000 0.973 374 H CA -0.835 55.270 56.048 0.096 0.000 1.321 374 H CB 1.045 30.887 29.762 0.133 0.000 1.535 374 H HN 0.525 nan 8.280 nan 0.000 0.518 375 F N 1.624 121.651 119.950 0.128 0.000 2.599 375 F HA 0.453 4.987 4.527 0.013 0.000 0.311 375 F C -1.115 174.672 175.800 -0.022 0.000 1.076 375 F CA -1.120 56.855 58.000 -0.043 0.000 0.937 375 F CB 1.964 40.938 39.000 -0.043 0.000 1.282 375 F HN 0.271 nan 8.300 nan 0.000 0.460 376 T N 1.751 116.322 114.554 0.029 0.000 2.770 376 T HA 0.750 5.107 4.350 0.012 0.000 0.283 376 T C -0.609 174.076 174.700 -0.025 0.000 0.988 376 T CA -0.317 61.743 62.100 -0.065 0.000 0.957 376 T CB 0.513 69.351 68.868 -0.051 0.000 0.930 376 T HN 1.127 nan 8.240 nan 0.000 0.443 377 A N 4.968 127.654 122.820 -0.224 0.000 2.276 377 A HA 0.665 4.992 4.320 0.012 0.000 0.300 377 A C 0.160 177.626 177.584 -0.197 0.000 1.235 377 A CA -0.613 51.259 52.037 -0.274 0.000 0.867 377 A CB 0.374 18.913 19.000 -0.768 0.000 1.137 377 A HN 0.817 nan 8.150 nan 0.000 0.527 378 E N 0.861 121.002 120.200 -0.099 0.000 2.222 378 E HA 0.727 5.085 4.350 0.012 0.000 0.272 378 E C 0.619 177.200 176.600 -0.032 0.000 0.982 378 E CA 0.512 56.880 56.400 -0.053 0.000 0.842 378 E CB 1.863 31.544 29.700 -0.033 0.000 1.144 378 E HN 1.259 nan 8.360 nan 0.000 0.397 379 G N 1.474 110.271 108.800 -0.006 0.000 2.225 379 G HA2 -0.208 3.759 3.960 0.012 0.000 0.203 379 G HA3 -0.208 3.759 3.960 0.012 0.000 0.203 379 G C 0.724 175.644 174.900 0.034 0.000 1.335 379 G CA 0.040 45.147 45.100 0.012 0.000 1.183 379 G HN 0.494 nan 8.290 nan 0.000 0.488 380 E N -0.801 119.427 120.200 0.047 0.000 2.118 380 E HA 0.089 4.446 4.350 0.012 0.000 0.195 380 E C 0.945 177.597 176.600 0.087 0.000 0.992 380 E CA 1.673 58.110 56.400 0.062 0.000 0.804 380 E CB 0.006 29.744 29.700 0.064 0.000 0.741 380 E HN 0.657 nan 8.360 nan 0.000 0.458 381 V N 0.433 120.418 119.914 0.118 0.000 2.769 381 V HA 0.330 4.457 4.120 0.012 0.000 0.312 381 V C -0.774 175.412 176.094 0.153 0.000 1.061 381 V CA -0.310 62.091 62.300 0.169 0.000 0.931 381 V CB 2.024 33.997 31.823 0.250 0.000 1.010 381 V HN 0.284 nan 8.190 nan 0.000 0.433 382 T N 3.748 118.395 114.554 0.154 0.000 2.770 382 T HA 0.800 5.157 4.350 0.012 0.000 0.283 382 T C -0.908 173.912 174.700 0.200 0.000 0.988 382 T CA -0.443 61.708 62.100 0.086 0.000 0.957 382 T CB 0.843 69.744 68.868 0.055 0.000 0.930 382 T HN 1.061 nan 8.240 nan 0.000 0.443 383 F N -0.349 119.632 119.950 0.051 0.000 2.628 383 F HA 0.725 5.259 4.527 0.012 0.000 0.309 383 F C -0.842 174.953 175.800 -0.008 0.000 1.108 383 F CA -1.388 56.627 58.000 0.024 0.000 0.971 383 F CB 1.391 40.398 39.000 0.011 0.000 1.279 383 F HN 0.454 nan 8.300 nan 0.000 0.441 384 K N 1.386 121.879 120.400 0.156 0.000 2.127 384 K HA 0.782 5.109 4.320 0.012 0.000 0.240 384 K C -0.611 176.025 176.600 0.060 0.000 1.024 384 K CA -0.958 55.364 56.287 0.059 0.000 0.918 384 K CB 1.569 34.182 32.500 0.188 0.000 1.108 384 K HN 0.812 nan 8.250 nan 0.000 0.485 385 S N 0.116 115.742 115.700 -0.123 0.000 2.633 385 S HA 0.484 4.961 4.470 0.012 0.000 0.271 385 S C -1.966 172.515 174.600 -0.198 0.000 1.112 385 S CA -0.829 57.229 58.200 -0.238 0.000 0.828 385 S CB 0.738 63.745 63.200 -0.321 0.000 1.086 385 S HN 0.502 nan 8.310 nan 0.000 0.461 386 I N 2.658 123.160 120.570 -0.113 0.000 2.607 386 I HA 0.496 4.673 4.170 0.012 0.000 0.290 386 I C -1.124 174.996 176.117 0.005 0.000 1.129 386 I CA -0.621 60.643 61.300 -0.060 0.000 1.042 386 I CB 1.913 39.889 38.000 -0.040 0.000 1.242 386 I HN 0.522 nan 8.210 nan 0.000 0.421 387 L N 5.153 126.337 121.223 -0.064 0.000 2.341 387 L HA 0.663 5.010 4.340 0.012 0.000 0.267 387 L C -1.260 175.498 176.870 -0.187 0.000 1.009 387 L CA -0.663 54.208 54.840 0.051 0.000 0.819 387 L CB 2.031 44.191 42.059 0.168 0.000 1.323 387 L HN 0.358 nan 8.230 nan 0.000 0.425 388 F N 0.034 120.139 119.950 0.259 0.000 2.588 388 F HA 0.592 5.126 4.527 0.012 0.000 0.314 388 F C -0.322 175.561 175.800 0.138 0.000 1.069 388 F CA -0.964 57.145 58.000 0.182 0.000 0.931 388 F CB 2.200 41.286 39.000 0.143 0.000 1.260 388 F HN -0.084 nan 8.300 nan 0.000 0.465 389 V N 3.773 123.847 119.914 0.266 0.000 2.357 389 V HA 0.377 4.504 4.120 0.012 0.000 0.284 389 V C -2.199 173.988 176.094 0.156 0.000 1.018 389 V CA -1.996 60.429 62.300 0.210 0.000 0.841 389 V CB 1.208 33.146 31.823 0.190 0.000 0.991 389 V HN 0.449 nan 8.190 nan 0.000 0.437 390 P HA 0.140 nan 4.420 nan 0.000 0.272 390 P C 0.768 178.233 177.300 0.276 0.000 1.223 390 P CA -0.010 63.239 63.100 0.248 0.000 0.784 390 P CB 0.854 32.774 31.700 0.367 0.000 0.923 391 T N -0.672 113.988 114.554 0.177 0.000 2.867 391 T HA -0.008 4.349 4.350 0.012 0.000 0.268 391 T C 0.738 175.466 174.700 0.048 0.000 1.057 391 T CA 1.151 63.324 62.100 0.123 0.000 1.136 391 T CB -0.155 68.768 68.868 0.092 0.000 0.874 391 T HN 0.423 nan 8.240 nan 0.000 0.466 392 S N 0.393 116.117 115.700 0.040 0.000 2.538 392 S HA 0.681 5.158 4.470 0.012 0.000 0.288 392 S C -0.367 174.162 174.600 -0.118 0.000 1.108 392 S CA -1.110 57.022 58.200 -0.114 0.000 0.971 392 S CB 1.793 64.953 63.200 -0.066 0.000 1.041 392 S HN 0.478 nan 8.310 nan 0.000 0.483 393 A N 4.311 126.874 122.820 -0.427 0.000 2.515 393 A HA 0.410 4.737 4.320 0.012 0.000 0.263 393 A C -2.066 175.473 177.584 -0.075 0.000 1.096 393 A CA -0.814 51.044 52.037 -0.300 0.000 0.769 393 A CB -0.718 17.939 19.000 -0.573 0.000 1.040 393 A HN 0.524 nan 8.150 nan 0.000 0.505 394 P HA 0.451 nan 4.420 nan 0.000 0.269 394 P C 0.062 177.399 177.300 0.062 0.000 1.252 394 P CA 0.342 63.500 63.100 0.095 0.000 0.780 394 P CB 0.415 32.235 31.700 0.200 0.000 0.829 409 I N 3.228 123.914 120.570 0.194 0.000 2.312 409 I HA 0.216 4.394 4.170 0.012 0.000 0.290 409 I C -0.585 175.515 176.117 -0.028 0.000 1.008 409 I CA -0.453 60.894 61.300 0.078 0.000 1.226 409 I CB 1.148 39.191 38.000 0.073 0.000 1.371 409 I HN -0.075 nan 8.210 nan 0.000 0.468 410 K N 6.560 126.915 120.400 -0.074 0.000 2.316 410 K HA 0.316 4.643 4.320 0.012 0.000 0.289 410 K C -0.630 175.929 176.600 -0.068 0.000 1.070 410 K CA -0.578 55.685 56.287 -0.039 0.000 0.928 410 K CB 1.154 33.701 32.500 0.078 0.000 1.039 410 K HN 0.340 nan 8.250 nan 0.000 0.480 411 L N 4.058 125.137 121.223 -0.240 0.000 2.307 411 L HA 0.381 4.728 4.340 0.012 0.000 0.282 411 L C -1.402 175.315 176.870 -0.255 0.000 1.051 411 L CA -0.085 54.608 54.840 -0.245 0.000 0.804 411 L CB 0.409 42.237 42.059 -0.384 0.000 1.197 411 L HN 0.470 nan 8.230 nan 0.000 0.431 412 Y N 3.225 123.350 120.300 -0.292 0.000 2.524 412 Y HA 0.730 5.287 4.550 0.012 0.000 0.344 412 Y C -0.527 175.292 175.900 -0.134 0.000 1.012 412 Y CA -1.220 56.775 58.100 -0.175 0.000 1.068 412 Y CB 2.408 40.853 38.460 -0.025 0.000 1.249 412 Y HN 0.306 nan 8.280 nan 0.000 0.468 413 V N 2.632 122.575 119.914 0.049 0.000 2.483 413 V HA 0.357 4.484 4.120 0.012 0.000 0.297 413 V C -0.274 175.866 176.094 0.076 0.000 1.027 413 V CA -1.374 60.940 62.300 0.024 0.000 0.855 413 V CB 1.443 33.230 31.823 -0.060 0.000 0.995 413 V HN 0.789 nan 8.190 nan 0.000 0.424 414 R N 3.696 124.251 120.500 0.092 0.000 3.301 414 R HA -0.241 4.107 4.340 0.012 0.000 0.249 414 R C 0.751 177.132 176.300 0.135 0.000 0.964 414 R CA 0.747 56.905 56.100 0.097 0.000 0.653 414 R CB -1.319 29.017 30.300 0.060 0.000 1.043 414 R HN 0.825 nan 8.270 nan 0.000 0.454 415 R N -3.687 116.948 120.500 0.225 0.000 3.963 415 R HA -0.173 4.175 4.340 0.012 0.000 0.394 415 R C -0.627 175.899 176.300 0.376 0.000 1.131 415 R CA 1.252 57.541 56.100 0.315 0.000 1.059 415 R CB -1.486 28.906 30.300 0.154 0.000 1.614 415 R HN 0.151 nan 8.270 nan 0.000 0.546 416 V N 1.744 121.823 119.914 0.274 0.000 2.370 416 V HA 0.316 4.443 4.120 0.012 0.000 0.283 416 V C 0.277 176.363 176.094 -0.013 0.000 1.023 416 V CA -0.710 61.684 62.300 0.156 0.000 0.857 416 V CB 1.101 32.968 31.823 0.073 0.000 0.985 416 V HN 0.149 nan 8.190 nan 0.000 0.443 417 F N 5.788 125.552 119.950 -0.310 0.000 2.607 417 F HA 0.161 4.696 4.527 0.012 0.000 0.374 417 F C 0.821 176.374 175.800 -0.412 0.000 1.104 417 F CA 0.345 57.909 58.000 -0.726 0.000 1.296 417 F CB 0.529 39.178 39.000 -0.585 0.000 1.085 417 F HN 0.329 nan 8.300 nan 0.000 0.584 418 I N 2.486 122.224 120.570 -1.388 0.000 3.570 418 I HA 0.155 4.333 4.170 0.012 0.000 0.270 418 I C 0.818 176.196 176.117 -1.232 0.000 1.162 418 I CA 0.831 61.534 61.300 -0.995 0.000 1.413 418 I CB -0.443 37.149 38.000 -0.680 0.000 1.437 418 I HN 0.647 nan 8.210 nan 0.000 0.457 419 T N 0.092 113.736 114.554 -1.516 0.000 2.693 419 T HA 0.359 4.716 4.350 0.012 0.000 0.304 419 T C -1.572 172.772 174.700 -0.594 0.000 1.471 419 T CA -0.014 61.538 62.100 -0.914 0.000 0.993 419 T CB 1.511 69.881 68.868 -0.829 0.000 1.554 419 T HN 0.245 nan 8.240 nan 0.000 0.496 420 D N -0.922 119.326 120.400 -0.254 0.000 2.475 420 D HA 0.198 4.845 4.640 0.012 0.000 0.306 420 D C 0.195 176.405 176.300 -0.151 0.000 1.304 420 D CA -0.177 53.740 54.000 -0.140 0.000 0.862 420 D CB -0.063 40.728 40.800 -0.014 0.000 1.306 420 D HN 0.361 nan 8.370 nan 0.000 0.494 421 D N 0.171 120.488 120.400 -0.137 0.000 2.352 421 D HA 0.068 4.715 4.640 0.012 0.000 0.232 421 D C -0.331 175.898 176.300 -0.120 0.000 1.055 421 D CA 0.139 54.031 54.000 -0.180 0.000 0.891 421 D CB -0.346 40.428 40.800 -0.044 0.000 0.897 421 D HN 0.349 nan 8.370 nan 0.000 0.529 422 F N 0.710 120.462 119.950 -0.329 0.000 2.438 422 F HA 0.071 4.605 4.527 0.012 0.000 0.360 422 F C 1.684 177.365 175.800 -0.198 0.000 1.118 422 F CA -0.491 57.376 58.000 -0.222 0.000 1.164 422 F CB 0.733 39.639 39.000 -0.157 0.000 1.131 422 F HN 0.025 nan 8.300 nan 0.000 0.527 423 H N 1.723 120.833 119.070 0.067 0.000 2.516 423 H HA -0.038 4.525 4.556 0.012 0.000 0.284 423 H C 1.486 176.818 175.328 0.006 0.000 0.999 423 H CA 0.818 56.895 56.048 0.049 0.000 1.303 423 H CB 0.050 29.833 29.762 0.035 0.000 1.452 423 H HN 0.583 nan 8.280 nan 0.000 0.530 424 D N 0.217 120.654 120.400 0.063 0.000 2.371 424 D HA -0.092 4.555 4.640 0.012 0.000 0.234 424 D C 1.739 178.041 176.300 0.004 0.000 1.049 424 D CA 0.085 54.087 54.000 0.003 0.000 0.907 424 D CB -0.142 40.625 40.800 -0.055 0.000 0.891 424 D HN 0.082 nan 8.370 nan 0.000 0.531 425 M N -0.036 119.590 119.600 0.043 0.000 2.115 425 M HA -0.055 4.432 4.480 0.012 0.000 0.258 425 M C 1.040 177.339 176.300 -0.002 0.000 1.071 425 M CA 1.266 56.589 55.300 0.038 0.000 1.100 425 M CB -0.503 32.137 32.600 0.068 0.000 1.292 425 M HN 0.148 nan 8.290 nan 0.000 0.415 426 M N 0.139 119.729 119.600 -0.016 0.000 2.573 426 M HA 0.375 4.862 4.480 0.012 0.000 0.309 426 M C -2.032 174.202 176.300 -0.110 0.000 1.202 426 M CA -2.287 52.958 55.300 -0.092 0.000 0.975 426 M CB 0.313 32.821 32.600 -0.154 0.000 1.600 426 M HN -0.051 nan 8.290 nan 0.000 0.479 427 P HA 0.178 nan 4.420 nan 0.000 0.275 427 P C 0.184 177.362 177.300 -0.205 0.000 1.266 427 P CA -0.164 62.838 63.100 -0.164 0.000 0.793 427 P CB 1.064 32.644 31.700 -0.201 0.000 1.074 428 K N 0.624 120.983 120.400 -0.070 0.000 2.026 428 K HA -0.203 4.125 4.320 0.012 0.000 0.208 428 K C 2.226 178.806 176.600 -0.034 0.000 1.048 428 K CA 1.725 57.998 56.287 -0.024 0.000 0.929 428 K CB -1.035 31.495 32.500 0.050 0.000 0.713 428 K HN 0.531 nan 8.250 nan 0.000 0.439 429 Y N -0.506 119.794 120.300 -0.000 0.000 2.569 429 Y HA 0.058 4.617 4.550 0.014 0.000 0.293 429 Y C 0.786 176.671 175.900 -0.024 0.000 1.144 429 Y CA 0.503 58.626 58.100 0.037 0.000 1.321 429 Y CB -0.184 38.319 38.460 0.070 0.000 0.982 429 Y HN -0.035 nan 8.280 nan 0.000 0.558 430 L N 1.947 122.770 121.223 -0.666 0.000 3.017 430 L HA 0.157 4.504 4.340 0.012 0.000 0.255 430 L C 1.096 177.476 176.870 -0.816 0.000 1.247 430 L CA -0.134 54.158 54.840 -0.913 0.000 1.038 430 L CB -0.216 41.324 42.059 -0.865 0.000 1.380 430 L HN 0.305 nan 8.230 nan 0.000 0.548 431 N N 0.896 119.300 118.700 -0.493 0.000 2.289 431 N HA -0.266 4.482 4.740 0.012 0.000 0.184 431 N C 1.568 176.780 175.510 -0.496 0.000 1.016 431 N CA 1.348 54.196 53.050 -0.338 0.000 0.872 431 N CB -0.754 37.654 38.487 -0.133 0.000 0.973 431 N HN 0.509 nan 8.380 nan 0.000 0.433 432 F N 0.199 119.983 119.950 -0.277 0.000 2.451 432 F HA 0.203 4.737 4.527 0.011 0.000 0.299 432 F C 0.510 176.146 175.800 -0.273 0.000 1.101 432 F CA -0.400 57.419 58.000 -0.301 0.000 1.436 432 F CB -0.953 37.995 39.000 -0.087 0.000 1.074 432 F HN -0.230 nan 8.300 nan 0.000 0.553 433 V N 2.538 122.189 119.914 -0.440 0.000 2.585 433 V HA 0.085 4.213 4.120 0.012 0.000 0.296 433 V C 0.109 176.251 176.094 0.079 0.000 1.035 433 V CA -0.484 61.746 62.300 -0.117 0.000 1.084 433 V CB 0.566 32.261 31.823 -0.212 0.000 0.953 433 V HN 0.258 nan 8.190 nan 0.000 0.483 434 K N 2.639 123.237 120.400 0.329 0.000 2.340 434 K HA 0.888 5.215 4.320 0.012 0.000 0.244 434 K C 0.165 177.146 176.600 0.634 0.000 0.973 434 K CA -0.259 56.333 56.287 0.508 0.000 0.828 434 K CB 2.292 35.196 32.500 0.674 0.000 1.226 434 K HN 1.011 nan 8.250 nan 0.000 0.437 435 G N -0.439 108.684 108.800 0.538 0.000 2.357 435 G HA2 0.167 4.134 3.960 0.012 0.000 0.289 435 G HA3 0.167 4.134 3.960 0.012 0.000 0.289 435 G C -1.632 173.333 174.900 0.108 0.000 1.302 435 G CA -0.474 44.956 45.100 0.551 0.000 0.936 435 G HN 0.650 nan 8.290 nan 0.000 0.513 436 V N -2.073 117.863 119.914 0.038 0.000 2.630 436 V HA 0.917 5.044 4.120 0.012 0.000 0.305 436 V C -0.232 175.684 176.094 -0.297 0.000 1.046 436 V CA -0.944 61.183 62.300 -0.288 0.000 0.934 436 V CB 1.563 32.906 31.823 -0.800 0.000 1.003 436 V HN 1.268 nan 8.190 nan 0.000 0.451 437 V N 3.528 123.258 119.914 -0.306 0.000 2.531 437 V HA 0.534 4.661 4.120 0.012 0.000 0.301 437 V C -0.948 175.000 176.094 -0.243 0.000 1.034 437 V CA -0.133 62.010 62.300 -0.263 0.000 0.865 437 V CB 1.636 33.276 31.823 -0.306 0.000 0.995 437 V HN 1.057 nan 8.190 nan 0.000 0.424 438 D N 3.030 123.350 120.400 -0.133 0.000 2.441 438 D HA 0.225 4.873 4.640 0.012 0.000 0.287 438 D C 0.083 176.463 176.300 0.134 0.000 1.198 438 D CA 0.092 54.089 54.000 -0.006 0.000 0.894 438 D CB 1.436 42.251 40.800 0.026 0.000 1.070 438 D HN 0.466 nan 8.370 nan 0.000 0.499 439 S N 1.252 117.003 115.700 0.085 0.000 2.579 439 S HA 0.104 4.581 4.470 0.012 0.000 0.275 439 S C 0.802 175.468 174.600 0.110 0.000 1.345 439 S CA -0.170 58.107 58.200 0.128 0.000 1.031 439 S CB 0.592 63.814 63.200 0.037 0.000 0.892 439 S HN 0.468 nan 8.310 nan 0.000 0.529 440 D N 1.498 121.966 120.400 0.113 0.000 2.503 440 D HA 0.160 4.807 4.640 0.012 0.000 0.218 440 D C -0.116 176.220 176.300 0.061 0.000 1.183 440 D CA -0.196 53.851 54.000 0.079 0.000 0.827 440 D CB 0.107 40.954 40.800 0.079 0.000 1.034 440 D HN 0.386 nan 8.370 nan 0.000 0.510 441 D N 0.512 120.952 120.400 0.067 0.000 2.379 441 D HA 0.193 4.840 4.640 0.012 0.000 0.218 441 D C 1.020 177.327 176.300 0.013 0.000 1.006 441 D CA 0.019 54.053 54.000 0.057 0.000 0.893 441 D CB 1.041 41.896 40.800 0.093 0.000 1.019 441 D HN 0.175 nan 8.370 nan 0.000 0.503 442 L N 2.730 123.935 121.223 -0.030 0.000 2.483 442 L HA 0.142 4.489 4.340 0.012 0.000 0.275 442 L C -1.875 174.902 176.870 -0.156 0.000 1.220 442 L CA -1.324 53.425 54.840 -0.151 0.000 0.833 442 L CB 0.029 41.993 42.059 -0.158 0.000 1.102 442 L HN -0.101 nan 8.230 nan 0.000 0.490 443 P HA -0.044 nan 4.420 nan 0.000 0.264 443 P C 0.358 177.591 177.300 -0.111 0.000 1.229 443 P CA -0.116 62.898 63.100 -0.143 0.000 0.780 443 P CB 0.894 32.505 31.700 -0.147 0.000 0.808 444 L N 4.848 126.031 121.223 -0.067 0.000 2.005 444 L HA -0.022 4.325 4.340 0.012 0.000 0.207 444 L C 0.948 177.788 176.870 -0.051 0.000 1.072 444 L CA 1.809 56.615 54.840 -0.056 0.000 0.744 444 L CB -0.794 41.249 42.059 -0.027 0.000 0.895 444 L HN 0.202 nan 8.230 nan 0.000 0.433 445 N N 0.906 119.587 118.700 -0.032 0.000 3.303 445 N HA 0.333 5.080 4.740 0.012 0.000 0.304 445 N C -0.059 175.440 175.510 -0.019 0.000 1.302 445 N CA 0.655 53.692 53.050 -0.022 0.000 1.213 445 N CB 0.214 38.695 38.487 -0.010 0.000 1.481 445 N HN 0.380 nan 8.380 nan 0.000 0.546 446 V N -1.033 118.864 119.914 -0.028 0.000 3.155 446 V HA 0.567 4.695 4.120 0.012 0.000 0.313 446 V C 0.475 176.561 176.094 -0.013 0.000 1.162 446 V CA -1.061 61.231 62.300 -0.013 0.000 1.048 446 V CB 1.797 33.615 31.823 -0.008 0.000 1.092 446 V HN 0.229 nan 8.190 nan 0.000 0.447 447 S N -0.404 115.298 115.700 0.004 0.000 2.593 447 S HA 0.318 4.796 4.470 0.012 0.000 0.269 447 S C 1.171 175.787 174.600 0.027 0.000 1.334 447 S CA 0.049 58.255 58.200 0.009 0.000 1.015 447 S CB 0.884 64.094 63.200 0.016 0.000 0.912 447 S HN 0.705 nan 8.310 nan 0.000 0.541 448 R N 1.949 122.470 120.500 0.035 0.000 2.148 448 R HA 0.059 4.406 4.340 0.012 0.000 0.227 448 R C 2.582 178.979 176.300 0.161 0.000 1.103 448 R CA 1.825 57.994 56.100 0.114 0.000 0.983 448 R CB -0.999 29.358 30.300 0.096 0.000 0.874 448 R HN 0.863 nan 8.270 nan 0.000 0.451 449 E N -0.205 120.039 120.200 0.074 0.000 2.031 449 E HA -0.168 4.189 4.350 0.012 0.000 0.193 449 E C 1.960 178.582 176.600 0.038 0.000 0.994 449 E CA 1.938 58.358 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 0.447 nan 8.360 nan 0.000 0.447 450 T N 0.724 115.309 114.554 0.052 0.000 2.684 450 T HA -0.130 4.227 4.350 0.012 0.000 0.267 450 T C 2.065 176.833 174.700 0.112 0.000 1.036 450 T CA 1.415 63.557 62.100 0.070 0.000 1.148 450 T CB -0.418 68.488 68.868 0.064 0.000 0.863 450 T HN 0.261 nan 8.240 nan 0.000 0.436 451 L N 0.963 122.256 121.223 0.117 0.000 2.079 451 L HA -0.081 4.267 4.340 0.012 0.000 0.210 451 L C 2.567 179.568 176.870 0.220 0.000 1.081 451 L CA 1.775 56.702 54.840 0.145 0.000 0.752 451 L CB -0.631 41.495 42.059 0.112 0.000 0.896 451 L HN 0.245 nan 8.230 nan 0.000 0.433 452 Q N -1.517 118.364 119.800 0.134 0.000 2.172 452 Q HA -0.165 4.182 4.340 0.012 0.000 0.200 452 Q C 1.472 177.409 176.000 -0.106 0.000 0.964 452 Q CA 1.018 56.700 55.803 -0.200 0.000 0.855 452 Q CB 0.144 28.468 28.738 -0.690 0.000 0.918 452 Q HN 0.494 nan 8.270 nan 0.000 0.444 453 Q N -0.454 119.332 119.800 -0.023 0.000 2.320 453 Q HA 0.025 4.372 4.340 0.012 0.000 0.201 453 Q C -0.314 175.704 176.000 0.029 0.000 0.910 453 Q CA 0.200 55.994 55.803 -0.015 0.000 0.946 453 Q CB 0.126 28.850 28.738 -0.024 0.000 1.062 453 Q HN 0.376 nan 8.270 nan 0.000 0.503 454 H N 0.968 120.034 119.070 -0.006 0.000 2.886 454 H HA 0.047 4.610 4.556 0.012 0.000 0.329 454 H C 1.364 176.697 175.328 0.008 0.000 1.044 454 H CA 1.052 57.106 56.048 0.010 0.000 1.456 454 H CB 0.998 30.777 29.762 0.028 0.000 1.464 454 H HN 0.142 nan 8.280 nan 0.000 0.573 455 K N 5.444 125.708 120.400 -0.226 0.000 2.103 455 K HA -0.112 4.216 4.320 0.012 0.000 0.207 455 K C 2.411 179.033 176.600 0.035 0.000 1.048 455 K CA 1.430 57.661 56.287 -0.094 0.000 0.930 455 K CB -0.744 31.667 32.500 -0.147 0.000 0.716 455 K HN 0.716 nan 8.250 nan 0.000 0.444 456 L N 0.136 121.458 121.223 0.164 0.000 2.187 456 L HA -0.116 4.231 4.340 0.012 0.000 0.213 456 L C 2.674 179.629 176.870 0.141 0.000 1.100 456 L CA 0.797 55.758 54.840 0.201 0.000 0.765 456 L CB -0.319 41.917 42.059 0.295 0.000 0.904 456 L HN 0.344 nan 8.230 nan 0.000 0.437 457 L N -0.373 120.932 121.223 0.138 0.000 2.056 457 L HA -0.233 4.114 4.340 0.012 0.000 0.207 457 L C 2.572 179.468 176.870 0.043 0.000 1.078 457 L CA 1.455 56.339 54.840 0.073 0.000 0.749 457 L CB -0.311 41.798 42.059 0.083 0.000 0.901 457 L HN 0.252 nan 8.230 nan 0.000 0.433 458 K N -0.673 119.753 120.400 0.043 0.000 2.147 458 K HA -0.135 4.192 4.320 0.012 0.000 0.205 458 K C 1.926 178.553 176.600 0.046 0.000 1.049 458 K CA 1.103 57.410 56.287 0.032 0.000 0.936 458 K CB -0.174 32.340 32.500 0.023 0.000 0.722 458 K HN 0.152 nan 8.250 nan 0.000 0.446 459 V N 1.683 121.636 119.914 0.065 0.000 2.270 459 V HA -0.224 3.904 4.120 0.012 0.000 0.245 459 V C 2.162 178.332 176.094 0.126 0.000 1.043 459 V CA 1.594 63.949 62.300 0.091 0.000 1.014 459 V CB -0.397 31.490 31.823 0.106 0.000 0.645 459 V HN 0.253 nan 8.190 nan 0.000 0.447 460 I N -0.011 120.623 120.570 0.107 0.000 2.361 460 I HA -0.256 3.921 4.170 0.012 0.000 0.251 460 I C 2.709 178.844 176.117 0.030 0.000 1.133 460 I CA 1.674 63.007 61.300 0.054 0.000 1.413 460 I CB -0.363 37.511 38.000 -0.211 0.000 1.073 460 I HN 0.278 nan 8.210 nan 0.000 0.424 461 R N 1.628 122.142 120.500 0.024 0.000 2.070 461 R HA -0.204 4.143 4.340 0.012 0.000 0.232 461 R C 2.260 178.590 176.300 0.049 0.000 1.138 461 R CA 1.716 57.829 56.100 0.021 0.000 0.936 461 R CB -0.177 30.130 30.300 0.011 0.000 0.839 461 R HN 0.131 nan 8.270 nan 0.000 0.429 462 K N 0.157 120.590 120.400 0.055 0.000 2.034 462 K HA -0.250 4.077 4.320 0.012 0.000 0.214 462 K C 2.600 179.239 176.600 0.065 0.000 1.051 462 K CA 2.761 59.077 56.287 0.049 0.000 0.931 462 K CB -0.336 32.190 32.500 0.044 0.000 0.715 462 K HN 0.332 nan 8.250 nan 0.000 0.446 463 K N 1.402 121.879 120.400 0.128 0.000 2.074 463 K HA -0.140 4.187 4.320 0.012 0.000 0.209 463 K C 2.030 178.718 176.600 0.146 0.000 1.048 463 K CA 1.874 58.255 56.287 0.155 0.000 0.926 463 K CB -1.110 31.584 32.500 0.324 0.000 0.713 463 K HN 0.155 nan 8.250 nan 0.000 0.444 464 L N 0.385 121.743 121.223 0.225 0.000 2.046 464 L HA -0.163 4.185 4.340 0.012 0.000 0.208 464 L C 2.651 179.558 176.870 0.061 0.000 1.077 464 L CA 1.088 56.053 54.840 0.208 0.000 0.747 464 L CB -0.535 41.620 42.059 0.160 0.000 0.896 464 L HN 0.236 nan 8.230 nan 0.000 0.432 465 V N 0.204 120.129 119.914 0.019 0.000 2.295 465 V HA -0.332 3.795 4.120 0.012 0.000 0.246 465 V C 3.248 179.333 176.094 -0.014 0.000 1.049 465 V CA 2.483 64.773 62.300 -0.016 0.000 1.024 465 V CB -1.267 30.550 31.823 -0.009 0.000 0.648 465 V HN 0.544 nan 8.190 nan 0.000 0.447 466 R N 0.562 121.046 120.500 -0.027 0.000 2.096 466 R HA -0.207 4.140 4.340 0.012 0.000 0.240 466 R C 2.143 178.369 176.300 -0.123 0.000 1.139 466 R CA 1.956 58.019 56.100 -0.062 0.000 0.952 466 R CB -1.079 29.177 30.300 -0.073 0.000 0.854 466 R HN 0.478 nan 8.270 nan 0.000 0.436 467 K N 0.253 120.524 120.400 -0.214 0.000 2.365 467 K HA -0.001 4.327 4.320 0.012 0.000 0.199 467 K C 2.037 178.542 176.600 -0.158 0.000 1.045 467 K CA 1.517 57.592 56.287 -0.355 0.000 0.962 467 K CB -0.200 31.715 32.500 -0.976 0.000 0.759 467 K HN 0.544 nan 8.250 nan 0.000 0.469 468 T N 1.825 116.343 114.554 -0.060 0.000 2.809 468 T HA 0.030 4.387 4.350 0.012 0.000 0.260 468 T C 1.970 176.669 174.700 -0.002 0.000 1.039 468 T CA 0.691 62.788 62.100 -0.007 0.000 1.141 468 T CB -0.067 68.793 68.868 -0.012 0.000 0.869 468 T HN 0.087 nan 8.240 nan 0.000 0.437 469 L N 0.926 122.151 121.223 0.002 0.000 2.201 469 L HA -0.080 4.267 4.340 0.012 0.000 0.212 469 L C 2.278 179.124 176.870 -0.040 0.000 1.105 469 L CA 0.875 55.726 54.840 0.018 0.000 0.775 469 L CB -0.568 41.519 42.059 0.047 0.000 0.913 469 L HN 0.143 nan 8.230 nan 0.000 0.440 470 D N -0.023 120.332 120.400 -0.076 0.000 2.097 470 D HA -0.231 4.416 4.640 0.012 0.000 0.197 470 D C 2.157 178.394 176.300 -0.105 0.000 0.984 470 D CA 1.326 55.263 54.000 -0.104 0.000 0.826 470 D CB -0.121 40.593 40.800 -0.144 0.000 0.973 470 D HN 0.250 nan 8.370 nan 0.000 0.460 471 M N -0.077 119.467 119.600 -0.092 0.000 2.159 471 M HA -0.120 4.367 4.480 0.012 0.000 0.263 471 M C 1.789 178.026 176.300 -0.105 0.000 1.063 471 M CA 1.323 56.567 55.300 -0.093 0.000 1.110 471 M CB 0.016 32.583 32.600 -0.056 0.000 1.374 471 M HN -0.038 nan 8.290 nan 0.000 0.411 472 I N 0.203 120.715 120.570 -0.097 0.000 2.286 472 I HA -0.272 3.905 4.170 0.012 0.000 0.245 472 I C 2.500 178.494 176.117 -0.206 0.000 1.104 472 I CA 1.157 62.350 61.300 -0.179 0.000 1.397 472 I CB -0.472 37.439 38.000 -0.148 0.000 1.072 472 I HN 0.374 nan 8.210 nan 0.000 0.417 473 K N 1.310 121.608 120.400 -0.171 0.000 2.044 473 K HA -0.214 4.114 4.320 0.012 0.000 0.210 473 K C 1.856 178.343 176.600 -0.188 0.000 1.049 473 K CA 1.407 57.573 56.287 -0.203 0.000 0.927 473 K CB 0.065 32.478 32.500 -0.146 0.000 0.713 473 K HN 0.019 nan 8.250 nan 0.000 0.443 474 K N 0.901 121.213 120.400 -0.147 0.000 2.585 474 K HA -0.023 4.304 4.320 0.012 0.000 0.194 474 K C 0.410 176.941 176.600 -0.115 0.000 1.037 474 K CA 0.464 56.673 56.287 -0.129 0.000 0.964 474 K CB -0.413 32.010 32.500 -0.130 0.000 0.787 474 K HN 0.304 nan 8.250 nan 0.000 0.488 475 I N 1.642 122.146 120.570 -0.110 0.000 2.556 475 I HA -0.035 4.142 4.170 0.012 0.000 0.284 475 I C 0.617 176.721 176.117 -0.023 0.000 1.114 475 I CA -0.423 60.851 61.300 -0.043 0.000 1.418 475 I CB 0.777 38.792 38.000 0.025 0.000 1.394 475 I HN -0.021 nan 8.210 nan 0.000 0.552 476 A N 5.491 128.313 122.820 0.003 0.000 2.567 476 A HA -0.055 4.272 4.320 0.012 0.000 0.240 476 A C 1.177 178.786 177.584 0.042 0.000 1.053 476 A CA -0.131 51.912 52.037 0.010 0.000 0.755 476 A CB -0.031 18.982 19.000 0.021 0.000 0.978 476 A HN 0.844 nan 8.150 nan 0.000 0.507 477 D N 1.809 122.216 120.400 0.011 0.000 2.133 477 D HA -0.175 4.472 4.640 0.012 0.000 0.195 477 D C 1.627 177.975 176.300 0.079 0.000 0.997 477 D CA 2.064 56.075 54.000 0.019 0.000 0.840 477 D CB 0.032 40.822 40.800 -0.017 0.000 0.947 477 D HN 0.842 nan 8.370 nan 0.000 0.452 478 E N 0.448 120.685 120.200 0.063 0.000 2.028 478 E HA -0.138 4.219 4.350 0.012 0.000 0.191 478 E C 2.081 178.741 176.600 0.099 0.000 0.988 478 E CA 0.569 57.010 56.400 0.069 0.000 0.799 478 E CB 0.032 29.760 29.700 0.046 0.000 0.755 478 E HN 0.124 nan 8.360 nan 0.000 0.447 479 K N 0.075 120.536 120.400 0.102 0.000 2.152 479 K HA -0.231 4.097 4.320 0.012 0.000 0.206 479 K C 2.063 178.770 176.600 0.178 0.000 1.048 479 K CA 1.238 57.597 56.287 0.119 0.000 0.933 479 K CB -0.176 32.386 32.500 0.102 0.000 0.721 479 K HN 0.129 nan 8.250 nan 0.000 0.447 480 Y N 1.544 121.891 120.300 0.079 0.000 2.133 480 Y HA -0.199 4.358 4.550 0.012 0.000 0.287 480 Y C 1.761 177.789 175.900 0.213 0.000 1.134 480 Y CA 1.918 60.094 58.100 0.127 0.000 1.133 480 Y CB -0.140 38.327 38.460 0.011 0.000 0.987 480 Y HN 0.183 nan 8.280 nan 0.000 0.502 481 N N 0.290 119.130 118.700 0.233 0.000 2.216 481 N HA -0.138 4.609 4.740 0.012 0.000 0.183 481 N C 1.181 176.764 175.510 0.122 0.000 1.017 481 N CA 1.581 54.716 53.050 0.141 0.000 0.861 481 N CB -0.346 38.199 38.487 0.098 0.000 0.986 481 N HN 0.466 nan 8.380 nan 0.000 0.428 482 D N -0.661 119.800 120.400 0.103 0.000 2.201 482 D HA 0.039 4.686 4.640 0.012 0.000 0.209 482 D C 1.481 177.816 176.300 0.057 0.000 0.961 482 D CA 1.042 55.087 54.000 0.075 0.000 0.861 482 D CB 0.010 40.847 40.800 0.062 0.000 0.997 482 D HN 0.202 nan 8.370 nan 0.000 0.486 483 T N -0.017 114.579 114.554 0.071 0.000 3.252 483 T HA 0.045 4.402 4.350 0.012 0.000 0.233 483 T C 1.648 176.361 174.700 0.023 0.000 0.975 483 T CA -0.209 61.918 62.100 0.044 0.000 1.318 483 T CB -0.739 68.176 68.868 0.079 0.000 1.014 483 T HN -0.018 nan 8.240 nan 0.000 0.418 484 F N 1.267 121.185 119.950 -0.053 0.000 2.027 484 F HA -0.219 4.315 4.527 0.011 0.000 0.297 484 F C 2.333 178.047 175.800 -0.143 0.000 1.129 484 F CA 1.891 59.861 58.000 -0.052 0.000 1.195 484 F CB -0.310 38.623 39.000 -0.112 0.000 0.960 484 F HN 0.309 nan 8.300 nan 0.000 0.485 485 W N 1.801 122.964 121.300 -0.228 0.000 2.350 485 W HA -0.273 4.395 4.660 0.013 0.000 0.289 485 W C 2.373 178.730 176.519 -0.270 0.000 1.215 485 W CA 1.951 59.131 57.345 -0.275 0.000 1.236 485 W CB -0.440 28.873 29.460 -0.244 0.000 1.130 485 W HN 0.181 nan 8.180 nan 0.000 0.541 486 K N 0.298 120.581 120.400 -0.195 0.000 2.057 486 K HA -0.206 4.121 4.320 0.012 0.000 0.207 486 K C 1.908 178.221 176.600 -0.478 0.000 1.049 486 K CA 1.724 57.847 56.287 -0.273 0.000 0.931 486 K CB -0.069 32.346 32.500 -0.141 0.000 0.714 486 K HN -0.053 nan 8.250 nan 0.000 0.440 487 E N -0.138 119.673 120.200 -0.647 0.000 2.021 487 E HA -0.104 4.253 4.350 0.012 0.000 0.189 487 E C 1.550 177.434 176.600 -1.193 0.000 0.980 487 E CA 1.285 57.069 56.400 -1.028 0.000 0.803 487 E CB -0.117 28.668 29.700 -1.525 0.000 0.766 487 E HN 0.362 nan 8.360 nan 0.000 0.449 488 F N 0.121 119.506 119.950 -0.942 0.000 2.639 488 F HA 0.326 4.860 4.527 0.011 0.000 0.302 488 F C 1.950 177.247 175.800 -0.838 0.000 1.097 488 F CA -0.057 57.360 58.000 -0.973 0.000 1.294 488 F CB 0.087 38.194 39.000 -1.488 0.000 1.027 488 F HN 0.024 nan 8.300 nan 0.000 0.550 489 G N 0.766 108.953 108.800 -1.021 0.000 2.529 489 G HA2 -0.318 3.650 3.960 0.012 0.000 0.219 489 G HA3 -0.318 3.650 3.960 0.012 0.000 0.219 489 G C 1.699 176.057 174.900 -0.902 0.000 1.177 489 G CA 1.956 45.976 45.100 -1.800 0.000 0.773 489 G HN 0.302 nan 8.290 nan 0.000 0.573 490 T N 1.359 115.596 114.554 -0.528 0.000 2.788 490 T HA -0.157 4.201 4.350 0.012 0.000 0.268 490 T C 2.263 176.918 174.700 -0.074 0.000 1.044 490 T CA 1.513 63.475 62.100 -0.229 0.000 1.139 490 T CB -0.393 68.374 68.868 -0.167 0.000 0.867 490 T HN 0.411 nan 8.240 nan 0.000 0.454 491 N N 1.419 120.117 118.700 -0.004 0.000 2.036 491 N HA -0.072 4.675 4.740 0.012 0.000 0.195 491 N C 1.723 177.372 175.510 0.231 0.000 1.037 491 N CA 1.061 54.246 53.050 0.224 0.000 0.855 491 N CB -0.442 38.320 38.487 0.459 0.000 1.033 491 N HN 0.221 nan 8.380 nan 0.000 0.423 492 I N 1.267 121.959 120.570 0.204 0.000 2.163 492 I HA -0.236 3.942 4.170 0.012 0.000 0.243 492 I C 1.888 178.060 176.117 0.092 0.000 1.085 492 I CA 1.417 62.858 61.300 0.236 0.000 1.347 492 I CB -0.945 37.330 38.000 0.459 0.000 1.044 492 I HN 0.220 nan 8.210 nan 0.000 0.408 493 K N 0.453 120.903 120.400 0.084 0.000 2.103 493 K HA -0.146 4.181 4.320 0.012 0.000 0.207 493 K C 2.207 178.810 176.600 0.006 0.000 1.048 493 K CA 1.130 57.462 56.287 0.075 0.000 0.930 493 K CB -0.198 32.354 32.500 0.086 0.000 0.716 493 K HN 0.280 nan 8.250 nan 0.000 0.444 494 L N -0.131 121.085 121.223 -0.012 0.000 2.093 494 L HA -0.110 4.237 4.340 0.012 0.000 0.208 494 L C 2.503 179.250 176.870 -0.205 0.000 1.085 494 L CA 1.151 55.972 54.840 -0.032 0.000 0.755 494 L CB -0.711 41.384 42.059 0.060 0.000 0.904 494 L HN 0.353 nan 8.230 nan 0.000 0.435 495 G N -0.307 108.176 108.800 -0.530 0.000 2.446 495 G HA2 -0.235 3.733 3.960 0.012 0.000 0.217 495 G HA3 -0.235 3.733 3.960 0.012 0.000 0.217 495 G C 1.553 176.129 174.900 -0.539 0.000 1.168 495 G CA 0.967 45.260 45.100 -1.346 0.000 0.771 495 G HN 0.207 nan 8.290 nan 0.000 0.551 496 V N 0.983 120.751 119.914 -0.243 0.000 2.546 496 V HA -0.185 3.942 4.120 0.012 0.000 0.254 496 V C 2.664 178.733 176.094 -0.042 0.000 1.076 496 V CA 1.613 63.866 62.300 -0.079 0.000 1.087 496 V CB -0.336 31.483 31.823 -0.006 0.000 0.674 496 V HN 0.433 nan 8.190 nan 0.000 0.470 497 I N -0.830 119.705 120.570 -0.059 0.000 2.429 497 I HA -0.083 4.094 4.170 0.012 0.000 0.247 497 I C 2.450 178.578 176.117 0.018 0.000 1.099 497 I CA 1.068 62.365 61.300 -0.005 0.000 1.422 497 I CB -0.295 37.710 38.000 0.009 0.000 1.112 497 I HN 0.254 nan 8.210 nan 0.000 0.430 498 E N 0.400 120.603 120.200 0.005 0.000 2.008 498 E HA -0.174 4.184 4.350 0.012 0.000 0.191 498 E C 0.607 177.308 176.600 0.168 0.000 0.986 498 E CA 0.782 57.239 56.400 0.095 0.000 0.807 498 E CB 0.023 29.829 29.700 0.177 0.000 0.766 498 E HN 0.197 nan 8.360 nan 0.000 0.450 499 D N 0.521 120.988 120.400 0.111 0.000 2.435 499 D HA -0.035 4.612 4.640 0.012 0.000 0.230 499 D C 0.866 177.233 176.300 0.111 0.000 1.215 499 D CA 0.000 54.091 54.000 0.151 0.000 0.947 499 D CB 0.228 41.138 40.800 0.184 0.000 1.048 499 D HN 0.331 nan 8.370 nan 0.000 0.512 500 H N 1.140 120.236 119.070 0.042 0.000 2.428 500 H HA -0.074 4.488 4.556 0.011 0.000 0.296 500 H C 1.307 176.659 175.328 0.039 0.000 1.062 500 H CA 0.907 56.976 56.048 0.035 0.000 1.350 500 H CB -0.462 29.319 29.762 0.032 0.000 1.403 500 H HN 0.256 nan 8.280 nan 0.000 0.533 501 S N 0.385 115.837 115.700 -0.414 0.000 2.522 501 S HA -0.013 4.465 4.470 0.012 0.000 0.227 501 S C 1.166 175.715 174.600 -0.085 0.000 0.986 501 S CA 0.459 58.507 58.200 -0.255 0.000 0.929 501 S CB 0.032 63.041 63.200 -0.319 0.000 0.769 501 S HN 0.367 nan 8.310 nan 0.000 0.529 502 N N 0.689 119.370 118.700 -0.032 0.000 2.170 502 N HA 0.234 4.982 4.740 0.012 0.000 0.222 502 N C 1.180 176.712 175.510 0.036 0.000 1.218 502 N CA -0.099 52.962 53.050 0.018 0.000 0.889 502 N CB 0.140 38.663 38.487 0.060 0.000 1.083 502 N HN 0.391 nan 8.380 nan 0.000 0.520 503 R N 0.882 121.405 120.500 0.038 0.000 2.140 503 R HA -0.146 4.201 4.340 0.012 0.000 0.250 503 R C 1.301 177.650 176.300 0.082 0.000 1.150 503 R CA 2.303 58.439 56.100 0.060 0.000 0.966 503 R CB -0.050 30.299 30.300 0.082 0.000 0.869 503 R HN 0.080 nan 8.270 nan 0.000 0.445 504 T N 0.164 114.762 114.554 0.074 0.000 2.812 504 T HA -0.039 4.319 4.350 0.012 0.000 0.264 504 T C 1.709 176.463 174.700 0.090 0.000 1.042 504 T CA 1.180 63.333 62.100 0.089 0.000 1.140 504 T CB -0.171 68.723 68.868 0.043 0.000 0.870 504 T HN 0.364 nan 8.240 nan 0.000 0.445 505 R N 0.832 121.365 120.500 0.056 0.000 2.105 505 R HA 0.021 4.368 4.340 0.012 0.000 0.239 505 R C 2.398 178.739 176.300 0.068 0.000 1.135 505 R CA 1.011 57.139 56.100 0.046 0.000 0.967 505 R CB -0.714 29.603 30.300 0.029 0.000 0.861 505 R HN 0.366 nan 8.270 nan 0.000 0.442 506 L N 0.262 121.534 121.223 0.082 0.000 2.023 506 L HA -0.078 4.269 4.340 0.012 0.000 0.205 506 L C 2.791 179.724 176.870 0.105 0.000 1.073 506 L CA 1.104 56.001 54.840 0.095 0.000 0.745 506 L CB -0.686 41.407 42.059 0.056 0.000 0.900 506 L HN 0.175 nan 8.230 nan 0.000 0.435 507 A N 0.371 123.267 122.820 0.127 0.000 1.915 507 A HA -0.319 4.008 4.320 0.012 0.000 0.220 507 A C 2.249 179.898 177.584 0.109 0.000 1.198 507 A CA 2.293 54.420 52.037 0.150 0.000 0.647 507 A CB -0.601 18.589 19.000 0.318 0.000 0.825 507 A HN 0.368 nan 8.150 nan 0.000 0.456 508 K N -0.913 119.604 120.400 0.194 0.000 2.442 508 K HA 0.042 4.369 4.320 0.012 0.000 0.198 508 K C 1.279 177.863 176.600 -0.026 0.000 1.044 508 K CA 0.877 57.249 56.287 0.141 0.000 0.948 508 K CB -0.231 32.341 32.500 0.121 0.000 0.762 508 K HN 0.513 nan 8.250 nan 0.000 0.472 509 L N 0.666 121.883 121.223 -0.011 0.000 2.585 509 L HA 0.118 4.465 4.340 0.012 0.000 0.226 509 L C 0.402 177.259 176.870 -0.022 0.000 1.113 509 L CA -0.185 54.649 54.840 -0.010 0.000 0.876 509 L CB 0.111 42.263 42.059 0.155 0.000 1.072 509 L HN 0.057 nan 8.230 nan 0.000 0.468 510 L N 0.879 122.011 121.223 -0.153 0.000 2.439 510 L HA 0.213 4.560 4.340 0.012 0.000 0.269 510 L C 0.098 176.437 176.870 -0.885 0.000 1.179 510 L CA 0.060 54.636 54.840 -0.440 0.000 0.828 510 L CB 0.263 42.130 42.059 -0.320 0.000 1.106 510 L HN 0.125 nan 8.230 nan 0.000 0.467 511 R N 2.849 122.394 120.500 -1.592 0.000 2.673 511 R HA 0.652 4.999 4.340 0.012 0.000 0.281 511 R C -1.392 174.209 176.300 -1.165 0.000 0.991 511 R CA -0.685 54.614 56.100 -1.335 0.000 0.896 511 R CB 2.166 31.490 30.300 -1.626 0.000 1.201 511 R HN 0.364 nan 8.270 nan 0.000 0.457 512 F N -0.173 119.680 119.950 -0.161 0.000 2.643 512 F HA 0.380 4.915 4.527 0.014 0.000 0.314 512 F C 0.467 176.296 175.800 0.049 0.000 1.096 512 F CA -1.071 56.937 58.000 0.013 0.000 0.953 512 F CB 1.811 40.809 39.000 -0.004 0.000 1.345 512 F HN 0.148 nan 8.300 nan 0.000 0.468 513 Q N 0.794 120.801 119.800 0.346 0.000 2.354 513 Q HA 0.602 4.949 4.340 0.012 0.000 0.244 513 Q C -0.573 175.543 176.000 0.194 0.000 0.969 513 Q CA -0.372 55.603 55.803 0.287 0.000 0.885 513 Q CB 1.713 30.665 28.738 0.357 0.000 1.241 513 Q HN 0.723 nan 8.270 nan 0.000 0.461 514 S N -1.580 114.193 115.700 0.121 0.000 2.615 514 S HA 0.203 4.681 4.470 0.012 0.000 0.269 514 S C 0.425 174.985 174.600 -0.067 0.000 1.161 514 S CA -0.240 57.859 58.200 -0.168 0.000 0.817 514 S CB 0.936 64.168 63.200 0.052 0.000 1.131 514 S HN 0.660 nan 8.310 nan 0.000 0.467 515 S N 0.002 115.579 115.700 -0.205 0.000 2.465 515 S HA -0.218 4.259 4.470 0.012 0.000 0.241 515 S C 1.459 176.162 174.600 0.173 0.000 1.000 515 S CA 1.799 60.062 58.200 0.106 0.000 0.964 515 S CB -1.034 62.238 63.200 0.119 0.000 0.763 515 S HN 0.960 nan 8.310 nan 0.000 0.512 516 H N 1.036 120.169 119.070 0.104 0.000 2.491 516 H HA 0.106 4.670 4.556 0.013 0.000 0.290 516 H C 0.640 176.078 175.328 0.184 0.000 1.050 516 H CA 1.766 57.885 56.048 0.120 0.000 1.309 516 H CB 0.050 29.877 29.762 0.109 0.000 1.392 516 H HN 0.612 nan 8.280 nan 0.000 0.554 517 H N -2.072 117.015 119.070 0.029 0.000 3.123 517 H HA 0.133 4.696 4.556 0.011 0.000 0.346 517 H C -2.103 173.279 175.328 0.090 0.000 1.138 517 H CA -1.381 54.664 56.048 -0.004 0.000 1.273 517 H CB 1.778 31.549 29.762 0.014 0.000 1.926 517 H HN -0.009 nan 8.280 nan 0.000 0.524 518 P HA -0.201 nan 4.420 nan 0.000 0.218 518 P C 1.007 178.440 177.300 0.222 0.000 1.154 518 P CA 2.843 65.974 63.100 0.053 0.000 0.872 518 P CB 0.470 32.110 31.700 -0.099 0.000 0.790 519 S N -4.581 111.370 115.700 0.417 0.000 2.882 519 S HA 0.098 4.576 4.470 0.012 0.000 0.258 519 S C 0.451 175.187 174.600 0.225 0.000 1.081 519 S CA -0.426 57.946 58.200 0.286 0.000 0.886 519 S CB -0.604 62.725 63.200 0.215 0.000 0.855 519 S HN -0.109 nan 8.310 nan 0.000 0.467 520 D N 3.452 123.939 120.400 0.145 0.000 2.472 520 D HA 0.270 4.918 4.640 0.012 0.000 0.237 520 D C 0.482 176.811 176.300 0.049 0.000 1.141 520 D CA 0.226 54.179 54.000 -0.079 0.000 0.875 520 D CB 0.527 41.040 40.800 -0.478 0.000 1.192 520 D HN 0.648 nan 8.370 nan 0.000 0.450 521 I N -1.606 118.983 120.570 0.031 0.000 2.612 521 I HA 0.466 4.643 4.170 0.012 0.000 0.295 521 I C 0.432 176.545 176.117 -0.007 0.000 1.011 521 I CA -0.533 60.785 61.300 0.030 0.000 1.326 521 I CB 1.622 39.604 38.000 -0.031 0.000 1.427 521 I HN 0.084 nan 8.210 nan 0.000 0.537 522 T N 2.566 117.122 114.554 0.003 0.000 2.893 522 T HA 0.486 4.843 4.350 0.012 0.000 0.291 522 T C -0.093 174.565 174.700 -0.069 0.000 1.028 522 T CA -0.400 61.700 62.100 -0.001 0.000 0.995 522 T CB 1.429 70.347 68.868 0.083 0.000 1.051 522 T HN 0.983 nan 8.240 nan 0.000 0.470 523 S N 3.613 119.262 115.700 -0.085 0.000 2.655 523 S HA 0.410 4.887 4.470 0.012 0.000 0.265 523 S C 1.470 176.042 174.600 -0.046 0.000 1.240 523 S CA -0.800 57.320 58.200 -0.132 0.000 0.986 523 S CB 0.324 63.453 63.200 -0.118 0.000 0.985 523 S HN 0.691 nan 8.310 nan 0.000 0.562 524 L N 0.093 121.233 121.223 -0.139 0.000 2.179 524 L HA -0.005 4.343 4.340 0.012 0.000 0.208 524 L C 2.228 179.191 176.870 0.156 0.000 1.096 524 L CA 0.947 55.666 54.840 -0.201 0.000 0.779 524 L CB -0.550 40.904 42.059 -1.009 0.000 0.922 524 L HN 0.688 nan 8.230 nan 0.000 0.443 525 D N 0.115 120.667 120.400 0.253 0.000 2.097 525 D HA -0.211 4.436 4.640 0.012 0.000 0.195 525 D C 2.193 178.582 176.300 0.148 0.000 0.989 525 D CA 1.275 55.444 54.000 0.282 0.000 0.827 525 D CB -0.037 40.871 40.800 0.181 0.000 0.966 525 D HN 0.395 nan 8.370 nan 0.000 0.456 526 Q N -0.705 119.143 119.800 0.079 0.000 2.181 526 Q HA -0.195 4.153 4.340 0.012 0.000 0.205 526 Q C 1.965 177.982 176.000 0.029 0.000 0.980 526 Q CA 1.034 56.850 55.803 0.021 0.000 0.862 526 Q CB -0.163 28.565 28.738 -0.017 0.000 0.905 526 Q HN 0.454 nan 8.270 nan 0.000 0.429 527 Y N 0.212 120.501 120.300 -0.019 0.000 2.220 527 Y HA -0.210 4.340 4.550 0.001 0.000 0.291 527 Y C 2.006 177.912 175.900 0.011 0.000 1.129 527 Y CA 1.099 59.193 58.100 -0.010 0.000 1.161 527 Y CB -0.013 38.459 38.460 0.020 0.000 0.997 527 Y HN -0.155 nan 8.280 nan 0.000 0.522 528 V N 0.662 120.723 119.914 0.245 0.000 2.261 528 V HA -0.298 3.829 4.120 0.012 0.000 0.246 528 V C 2.279 178.373 176.094 -0.000 0.000 1.047 528 V CA 2.215 64.604 62.300 0.148 0.000 1.015 528 V CB -0.860 31.081 31.823 0.196 0.000 0.642 528 V HN 0.396 nan 8.190 nan 0.000 0.446 529 E N 0.671 120.869 120.200 -0.002 0.000 2.187 529 E HA -0.256 4.102 4.350 0.012 0.000 0.199 529 E C 2.186 178.736 176.600 -0.084 0.000 1.004 529 E CA 1.674 58.050 56.400 -0.040 0.000 0.813 529 E CB -0.218 29.461 29.700 -0.036 0.000 0.736 529 E HN 0.526 nan 8.360 nan 0.000 0.468 530 R N -0.803 119.610 120.500 -0.145 0.000 2.276 530 R HA 0.193 4.540 4.340 0.012 0.000 0.196 530 R C 0.510 176.690 176.300 -0.199 0.000 0.961 530 R CA -0.074 55.913 56.100 -0.188 0.000 1.024 530 R CB -0.029 30.112 30.300 -0.266 0.000 0.940 530 R HN 0.255 nan 8.270 nan 0.000 0.480 531 M N 1.227 120.707 119.600 -0.201 0.000 2.240 531 M HA 0.020 4.508 4.480 0.012 0.000 0.317 531 M C 0.313 176.564 176.300 -0.082 0.000 1.087 531 M CA 0.807 56.019 55.300 -0.147 0.000 1.176 531 M CB 0.414 32.970 32.600 -0.074 0.000 1.439 531 M HN -0.160 nan 8.290 nan 0.000 0.452 532 K N 0.909 121.279 120.400 -0.051 0.000 2.168 532 K HA 0.018 4.346 4.320 0.012 0.000 0.258 532 K C 0.714 177.317 176.600 0.005 0.000 1.010 532 K CA -0.404 55.852 56.287 -0.051 0.000 0.929 532 K CB 0.635 33.075 32.500 -0.100 0.000 0.998 532 K HN 0.467 nan 8.250 nan 0.000 0.479 533 E N 1.569 121.766 120.200 -0.005 0.000 2.130 533 E HA -0.199 4.158 4.350 0.012 0.000 0.196 533 E C 0.651 177.267 176.600 0.026 0.000 0.998 533 E CA 1.735 58.138 56.400 0.005 0.000 0.806 533 E CB 0.251 29.950 29.700 -0.002 0.000 0.738 533 E HN 0.267 nan 8.360 nan 0.000 0.459 534 K N 0.241 120.673 120.400 0.053 0.000 2.358 534 K HA 0.112 4.439 4.320 0.012 0.000 0.197 534 K C 0.027 176.692 176.600 0.108 0.000 1.025 534 K CA -0.021 56.307 56.287 0.069 0.000 1.104 534 K CB 0.374 32.916 32.500 0.069 0.000 0.855 534 K HN 0.249 nan 8.250 nan 0.000 0.531 535 Q N 2.172 122.062 119.800 0.150 0.000 2.307 535 Q HA -0.015 4.332 4.340 0.012 0.000 0.259 535 Q C -0.473 175.569 176.000 0.070 0.000 0.998 535 Q CA 0.186 56.106 55.803 0.194 0.000 0.923 535 Q CB 0.690 29.645 28.738 0.362 0.000 1.196 535 Q HN 0.129 nan 8.270 nan 0.000 0.416 536 D N 2.769 123.176 120.400 0.012 0.000 2.469 536 D HA 0.101 4.749 4.640 0.012 0.000 0.215 536 D C -0.619 175.612 176.300 -0.115 0.000 1.154 536 D CA -0.070 53.907 54.000 -0.038 0.000 0.832 536 D CB 0.544 41.328 40.800 -0.026 0.000 1.008 536 D HN 0.134 nan 8.370 nan 0.000 0.506 537 K N 0.901 121.169 120.400 -0.220 0.000 2.292 537 K HA 0.434 4.761 4.320 0.012 0.000 0.257 537 K C -0.324 175.930 176.600 -0.577 0.000 0.940 537 K CA -0.679 55.348 56.287 -0.433 0.000 0.811 537 K CB 2.597 34.743 32.500 -0.590 0.000 1.120 537 K HN 0.073 nan 8.250 nan 0.000 0.428 538 I N 3.673 123.991 120.570 -0.420 0.000 2.312 538 I HA 0.164 4.341 4.170 0.012 0.000 0.291 538 I C -0.324 175.672 176.117 -0.201 0.000 1.031 538 I CA -0.616 60.497 61.300 -0.312 0.000 1.293 538 I CB 0.131 37.806 38.000 -0.541 0.000 1.403 538 I HN 0.360 nan 8.210 nan 0.000 0.484 539 Y N 6.998 127.382 120.300 0.139 0.000 2.313 539 Y HA 0.435 4.989 4.550 0.007 0.000 0.332 539 Y C 0.003 175.967 175.900 0.105 0.000 1.071 539 Y CA -0.719 57.431 58.100 0.082 0.000 1.169 539 Y CB 0.831 39.326 38.460 0.060 0.000 1.192 539 Y HN 0.430 nan 8.280 nan 0.000 0.487 540 F N 1.826 121.842 119.950 0.111 0.000 2.565 540 F HA 0.733 5.264 4.527 0.007 0.000 0.313 540 F C -1.206 174.615 175.800 0.035 0.000 1.091 540 F CA -1.725 56.273 58.000 -0.002 0.000 0.915 540 F CB 1.462 40.376 39.000 -0.143 0.000 1.208 540 F HN 0.304 nan 8.300 nan 0.000 0.453 541 M N 4.158 123.869 119.600 0.185 0.000 2.167 541 M HA 0.750 5.238 4.480 0.012 0.000 0.333 541 M C -0.917 175.522 176.300 0.231 0.000 1.030 541 M CA -1.002 54.384 55.300 0.143 0.000 0.963 541 M CB 1.093 33.834 32.600 0.235 0.000 1.589 541 M HN 0.898 nan 8.290 nan 0.000 0.431 542 A N 3.393 126.311 122.820 0.163 0.000 2.354 542 A HA 0.830 5.157 4.320 0.012 0.000 0.269 542 A C 0.239 177.885 177.584 0.103 0.000 1.109 542 A CA 0.168 52.295 52.037 0.151 0.000 0.800 542 A CB 0.006 19.082 19.000 0.127 0.000 1.045 542 A HN 1.019 nan 8.150 nan 0.000 0.489 543 G N -0.799 108.059 108.800 0.096 0.000 2.727 543 G HA2 0.452 4.419 3.960 0.012 0.000 0.289 543 G HA3 0.452 4.419 3.960 0.012 0.000 0.289 543 G C 0.471 175.407 174.900 0.061 0.000 1.418 543 G CA 0.553 45.693 45.100 0.067 0.000 0.818 543 G HN 0.726 nan 8.290 nan 0.000 0.486 544 S N -1.500 114.228 115.700 0.045 0.000 2.470 544 S HA 0.301 4.779 4.470 0.012 0.000 0.222 544 S C 1.051 175.674 174.600 0.038 0.000 1.024 544 S CA 1.106 59.331 58.200 0.042 0.000 0.931 544 S CB -0.280 62.939 63.200 0.032 0.000 0.791 544 S HN 1.383 nan 8.310 nan 0.000 0.513 545 S N -0.529 115.188 115.700 0.029 0.000 2.607 545 S HA 0.524 5.001 4.470 0.012 0.000 0.273 545 S C 0.214 174.816 174.600 0.002 0.000 1.148 545 S CA -0.782 57.432 58.200 0.024 0.000 0.833 545 S CB 1.535 64.743 63.200 0.013 0.000 1.130 545 S HN 0.281 nan 8.310 nan 0.000 0.470 546 R N 1.397 121.900 120.500 0.004 0.000 2.083 546 R HA -0.053 4.295 4.340 0.012 0.000 0.237 546 R C 2.050 178.253 176.300 -0.161 0.000 1.137 546 R CA 2.020 58.082 56.100 -0.062 0.000 0.951 546 R CB -0.525 29.785 30.300 0.015 0.000 0.851 546 R HN 0.747 nan 8.270 nan 0.000 0.434 547 K N 0.277 120.627 120.400 -0.084 0.000 2.152 547 K HA -0.237 4.090 4.320 0.012 0.000 0.206 547 K C 2.035 178.584 176.600 -0.087 0.000 1.048 547 K CA 1.944 58.182 56.287 -0.082 0.000 0.933 547 K CB -0.076 32.401 32.500 -0.037 0.000 0.721 547 K HN 0.415 nan 8.250 nan 0.000 0.447 548 E N -0.209 119.953 120.200 -0.064 0.000 2.028 548 E HA -0.191 4.167 4.350 0.012 0.000 0.191 548 E C 1.767 178.334 176.600 -0.056 0.000 0.988 548 E CA 1.152 57.529 56.400 -0.040 0.000 0.799 548 E CB -0.141 29.554 29.700 -0.008 0.000 0.755 548 E HN 0.389 nan 8.360 nan 0.000 0.447 549 A N 1.516 124.275 122.820 -0.102 0.000 1.929 549 A HA -0.208 4.119 4.320 0.012 0.000 0.216 549 A C 2.009 179.459 177.584 -0.223 0.000 1.176 549 A CA 1.606 53.580 52.037 -0.104 0.000 0.628 549 A CB -0.641 18.317 19.000 -0.070 0.000 0.816 549 A HN 0.576 nan 8.150 nan 0.000 0.444 550 E N -0.511 119.410 120.200 -0.466 0.000 2.152 550 E HA -0.066 4.291 4.350 0.012 0.000 0.192 550 E C 1.461 177.995 176.600 -0.110 0.000 0.983 550 E CA 1.355 57.506 56.400 -0.416 0.000 0.818 550 E CB -0.314 29.095 29.700 -0.486 0.000 0.758 550 E HN 0.402 nan 8.360 nan 0.000 0.467 551 S N 0.829 116.475 115.700 -0.091 0.000 2.603 551 S HA 0.008 4.485 4.470 0.012 0.000 0.220 551 S C 0.733 175.317 174.600 -0.026 0.000 0.967 551 S CA 0.127 58.301 58.200 -0.043 0.000 0.920 551 S CB 0.195 63.369 63.200 -0.043 0.000 0.773 551 S HN 0.297 nan 8.310 nan 0.000 0.529 552 S N 2.655 118.355 115.700 -0.001 0.000 2.558 552 S HA 0.077 4.555 4.470 0.012 0.000 0.288 552 S C -1.681 172.902 174.600 -0.028 0.000 1.318 552 S CA -1.100 57.120 58.200 0.033 0.000 1.056 552 S CB 0.715 64.016 63.200 0.169 0.000 0.853 552 S HN 0.048 nan 8.310 nan 0.000 0.505 553 P HA 0.052 nan 4.420 nan 0.000 0.223 553 P C 0.722 177.871 177.300 -0.251 0.000 1.151 553 P CA 0.964 63.907 63.100 -0.262 0.000 0.787 553 P CB -0.022 31.428 31.700 -0.417 0.000 0.788 554 F N -0.082 119.855 119.950 -0.022 0.000 2.186 554 F HA -0.141 4.393 4.527 0.012 0.000 0.299 554 F C 2.315 178.091 175.800 -0.041 0.000 1.090 554 F CA 1.056 59.033 58.000 -0.040 0.000 1.307 554 F CB -1.355 37.615 39.000 -0.049 0.000 1.019 554 F HN -0.192 nan 8.300 nan 0.000 0.489 555 V N -1.683 118.334 119.914 0.172 0.000 2.667 555 V HA -0.150 3.977 4.120 0.012 0.000 0.252 555 V C 1.716 177.855 176.094 0.075 0.000 1.065 555 V CA 1.279 63.654 62.300 0.126 0.000 1.083 555 V CB -0.790 31.153 31.823 0.200 0.000 0.692 555 V HN 0.340 nan 8.190 nan 0.000 0.468 556 E N 0.456 120.682 120.200 0.044 0.000 2.110 556 E HA -0.301 4.056 4.350 0.012 0.000 0.225 556 E C 2.464 179.079 176.600 0.026 0.000 1.063 556 E CA 2.276 58.690 56.400 0.022 0.000 0.906 556 E CB -0.333 29.359 29.700 -0.014 0.000 0.795 556 E HN 0.411 nan 8.360 nan 0.000 0.479 557 R N 0.196 120.703 120.500 0.011 0.000 2.096 557 R HA -0.090 4.257 4.340 0.012 0.000 0.235 557 R C 2.358 178.677 176.300 0.033 0.000 1.127 557 R CA 0.738 56.846 56.100 0.013 0.000 0.968 557 R CB -0.576 29.720 30.300 -0.007 0.000 0.861 557 R HN 0.235 nan 8.270 nan 0.000 0.440 558 L N 0.665 121.889 121.223 0.002 0.000 1.994 558 L HA -0.160 4.187 4.340 0.012 0.000 0.208 558 L C 2.501 179.464 176.870 0.153 0.000 1.071 558 L CA 1.553 56.402 54.840 0.014 0.000 0.745 558 L CB -1.291 40.683 42.059 -0.143 0.000 0.892 558 L HN 0.188 nan 8.230 nan 0.000 0.431 559 L N -0.392 120.900 121.223 0.114 0.000 2.012 559 L HA -0.270 4.077 4.340 0.012 0.000 0.210 559 L C 2.642 179.562 176.870 0.083 0.000 1.073 559 L CA 1.450 56.359 54.840 0.115 0.000 0.748 559 L CB -0.581 41.544 42.059 0.110 0.000 0.891 559 L HN 0.319 nan 8.230 nan 0.000 0.431 560 K N 0.568 121.007 120.400 0.066 0.000 2.147 560 K HA -0.194 4.133 4.320 0.012 0.000 0.205 560 K C 1.537 178.163 176.600 0.042 0.000 1.049 560 K CA 1.332 57.645 56.287 0.044 0.000 0.936 560 K CB 0.146 32.665 32.500 0.033 0.000 0.722 560 K HN -0.040 nan 8.250 nan 0.000 0.446 561 K N -0.464 119.983 120.400 0.079 0.000 2.504 561 K HA 0.099 4.426 4.320 0.012 0.000 0.199 561 K C 0.193 176.765 176.600 -0.047 0.000 1.028 561 K CA 0.582 56.909 56.287 0.068 0.000 1.164 561 K CB 0.441 33.051 32.500 0.183 0.000 0.877 561 K HN 0.395 nan 8.250 nan 0.000 0.508 562 G N 0.272 109.057 108.800 -0.026 0.000 2.198 562 G HA2 -0.322 3.645 3.960 0.012 0.000 0.260 562 G HA3 -0.322 3.645 3.960 0.012 0.000 0.260 562 G C -0.330 174.462 174.900 -0.180 0.000 1.025 562 G CA 0.101 45.145 45.100 -0.095 0.000 0.769 562 G HN 0.312 nan 8.290 nan 0.000 0.507 563 Y N -0.316 120.004 120.300 0.033 0.000 2.334 563 Y HA 0.582 5.136 4.550 0.006 0.000 0.325 563 Y C 0.920 176.870 175.900 0.084 0.000 1.308 563 Y CA -0.365 57.775 58.100 0.067 0.000 1.389 563 Y CB 0.870 39.377 38.460 0.079 0.000 1.328 563 Y HN 0.226 nan 8.280 nan 0.000 0.532 564 E N 0.709 121.087 120.200 0.297 0.000 2.183 564 E HA 0.596 4.954 4.350 0.012 0.000 0.271 564 E C -1.887 174.977 176.600 0.440 0.000 0.919 564 E CA -0.662 55.892 56.400 0.256 0.000 0.781 564 E CB 1.426 31.171 29.700 0.075 0.000 1.140 564 E HN 0.402 nan 8.360 nan 0.000 0.402 565 V N 5.436 125.497 119.914 0.246 0.000 2.540 565 V HA 0.370 4.498 4.120 0.012 0.000 0.302 565 V C 0.103 176.093 176.094 -0.173 0.000 1.035 565 V CA -0.770 61.622 62.300 0.154 0.000 0.873 565 V CB 1.523 33.431 31.823 0.142 0.000 0.992 565 V HN 0.689 nan 8.190 nan 0.000 0.428 566 I N 4.277 124.799 120.570 -0.081 0.000 2.474 566 I HA 0.281 4.459 4.170 0.012 0.000 0.287 566 I C -0.742 175.298 176.117 -0.129 0.000 1.048 566 I CA -0.119 61.067 61.300 -0.189 0.000 1.383 566 I CB 0.615 38.484 38.000 -0.218 0.000 1.412 566 I HN 0.558 nan 8.210 nan 0.000 0.531 567 Y N 6.325 126.688 120.300 0.105 0.000 2.369 567 Y HA 0.429 4.988 4.550 0.014 0.000 0.337 567 Y C -0.180 175.764 175.900 0.074 0.000 0.961 567 Y CA -0.992 57.170 58.100 0.104 0.000 1.186 567 Y CB 0.812 39.349 38.460 0.128 0.000 1.139 567 Y HN 0.282 nan 8.280 nan 0.000 0.494 568 L N 4.240 125.576 121.223 0.188 0.000 2.261 568 L HA 0.245 4.593 4.340 0.012 0.000 0.289 568 L C 0.931 177.887 176.870 0.143 0.000 1.059 568 L CA -0.158 54.740 54.840 0.097 0.000 0.816 568 L CB 1.038 43.080 42.059 -0.028 0.000 1.191 568 L HN 0.783 nan 8.230 nan 0.000 0.431 569 T N -2.518 112.134 114.554 0.163 0.000 2.969 569 T HA 0.179 4.536 4.350 0.012 0.000 0.250 569 T C 0.628 175.391 174.700 0.104 0.000 1.021 569 T CA -0.332 61.845 62.100 0.128 0.000 1.003 569 T CB 0.423 69.371 68.868 0.133 0.000 1.040 569 T HN 0.281 nan 8.240 nan 0.000 0.492 570 E N 2.409 122.680 120.200 0.118 0.000 2.319 570 E HA 0.340 4.697 4.350 0.012 0.000 0.268 570 E C -1.952 174.703 176.600 0.091 0.000 1.050 570 E CA -2.940 53.513 56.400 0.089 0.000 0.878 570 E CB 1.227 30.977 29.700 0.084 0.000 1.066 570 E HN 0.085 nan 8.360 nan 0.000 0.406 571 P HA -0.074 nan 4.420 nan 0.000 0.222 571 P C 1.401 178.794 177.300 0.156 0.000 1.153 571 P CA 0.375 63.537 63.100 0.104 0.000 0.798 571 P CB 0.331 32.068 31.700 0.061 0.000 0.796 572 V N 0.255 120.231 119.914 0.103 0.000 2.515 572 V HA -0.215 3.912 4.120 0.012 0.000 0.250 572 V C 1.589 177.781 176.094 0.163 0.000 1.058 572 V CA 2.111 64.478 62.300 0.113 0.000 1.064 572 V CB -1.055 30.795 31.823 0.046 0.000 0.675 572 V HN -0.028 nan 8.190 nan 0.000 0.461 573 D N 0.136 120.613 120.400 0.128 0.000 2.126 573 D HA -0.254 4.393 4.640 0.012 0.000 0.190 573 D C 2.122 178.374 176.300 -0.081 0.000 1.001 573 D CA 2.085 56.131 54.000 0.076 0.000 0.841 573 D CB -0.218 40.628 40.800 0.076 0.000 0.949 573 D HN 0.658 nan 8.370 nan 0.000 0.446 574 E N -1.210 118.942 120.200 -0.081 0.000 2.204 574 E HA -0.158 4.199 4.350 0.012 0.000 0.194 574 E C 1.619 178.022 176.600 -0.328 0.000 0.989 574 E CA 0.605 56.846 56.400 -0.266 0.000 0.824 574 E CB 0.001 29.566 29.700 -0.225 0.000 0.756 574 E HN 0.422 nan 8.360 nan 0.000 0.477 575 Y N -1.122 119.113 120.300 -0.109 0.000 2.420 575 Y HA -0.123 4.436 4.550 0.015 0.000 0.292 575 Y C 2.415 178.255 175.900 -0.101 0.000 1.119 575 Y CA 0.421 58.470 58.100 -0.085 0.000 1.229 575 Y CB -0.284 38.149 38.460 -0.045 0.000 1.026 575 Y HN 0.239 nan 8.280 nan 0.000 0.554 576 C N 0.226 119.542 119.300 0.027 0.000 2.491 576 C HA -0.161 4.306 4.460 0.012 0.000 0.283 576 C C 2.618 177.507 174.990 -0.169 0.000 1.238 576 C CA 0.920 59.922 59.018 -0.027 0.000 1.735 576 C CB -1.189 26.571 27.740 0.034 0.000 2.080 576 C HN 0.478 nan 8.230 nan 0.000 0.463 577 I N 0.691 121.034 120.570 -0.380 0.000 2.248 577 I HA -0.226 3.951 4.170 0.012 0.000 0.248 577 I C 2.493 178.310 176.117 -0.499 0.000 1.107 577 I CA 1.680 62.537 61.300 -0.739 0.000 1.373 577 I CB -1.704 35.540 38.000 -1.260 0.000 1.055 577 I HN 0.602 nan 8.210 nan 0.000 0.418 578 Q N -0.070 119.531 119.800 -0.331 0.000 2.369 578 Q HA -0.009 4.339 4.340 0.012 0.000 0.206 578 Q C 1.840 177.786 176.000 -0.089 0.000 0.963 578 Q CA 1.123 56.808 55.803 -0.196 0.000 0.894 578 Q CB 0.091 28.699 28.738 -0.216 0.000 0.965 578 Q HN 0.530 nan 8.270 nan 0.000 0.475 579 A N -0.288 122.491 122.820 -0.069 0.000 2.345 579 A HA 0.181 4.508 4.320 0.012 0.000 0.225 579 A C -0.034 177.558 177.584 0.014 0.000 1.243 579 A CA -0.136 51.897 52.037 -0.008 0.000 0.875 579 A CB 0.461 19.470 19.000 0.013 0.000 0.929 579 A HN 0.218 nan 8.150 nan 0.000 0.502 580 L N 0.518 121.739 121.223 -0.004 0.000 2.353 580 L HA 0.491 4.838 4.340 0.012 0.000 0.270 580 L C -2.040 174.944 176.870 0.191 0.000 1.003 580 L CA -1.938 52.960 54.840 0.097 0.000 0.862 580 L CB 1.697 43.809 42.059 0.087 0.000 1.221 580 L HN -0.033 nan 8.230 nan 0.000 0.430 581 P HA 0.057 nan 4.420 nan 0.000 0.210 581 P C -0.131 177.282 177.300 0.189 0.000 1.192 581 P CA 1.285 64.475 63.100 0.151 0.000 0.913 581 P CB 0.190 31.947 31.700 0.095 0.000 0.774 582 E N -0.874 119.414 120.200 0.146 0.000 2.299 582 E HA 0.607 4.964 4.350 0.012 0.000 0.265 582 E C -1.642 175.046 176.600 0.146 0.000 0.911 582 E CA -0.870 55.575 56.400 0.074 0.000 0.789 582 E CB 0.963 30.668 29.700 0.008 0.000 1.246 582 E HN 0.119 nan 8.360 nan 0.000 0.427 583 F N 1.910 121.772 119.950 -0.147 0.000 2.553 583 F HA 0.485 5.015 4.527 0.006 0.000 0.335 583 F C -0.094 175.640 175.800 -0.109 0.000 1.148 583 F CA -0.769 57.175 58.000 -0.093 0.000 0.963 583 F CB 1.589 40.531 39.000 -0.097 0.000 1.217 583 F HN 0.693 nan 8.300 nan 0.000 0.441 584 D N 4.735 124.783 120.400 -0.587 0.000 2.716 584 D HA -0.158 4.489 4.640 0.012 0.000 0.239 584 D C 1.089 177.256 176.300 -0.221 0.000 1.125 584 D CA 1.802 55.521 54.000 -0.468 0.000 0.681 584 D CB -1.044 39.394 40.800 -0.604 0.000 1.070 584 D HN 1.408 nan 8.370 nan 0.000 0.432 585 G N -0.507 108.198 108.800 -0.157 0.000 2.189 585 G HA2 -0.341 3.626 3.960 0.012 0.000 0.267 585 G HA3 -0.341 3.626 3.960 0.012 0.000 0.267 585 G C 0.209 175.056 174.900 -0.090 0.000 0.975 585 G CA 0.816 45.856 45.100 -0.099 0.000 0.644 585 G HN 0.470 nan 8.290 nan 0.000 0.537 586 K N 0.463 120.795 120.400 -0.113 0.000 2.185 586 K HA 0.754 5.082 4.320 0.012 0.000 0.269 586 K C 0.462 176.939 176.600 -0.205 0.000 0.987 586 K CA -0.013 56.191 56.287 -0.139 0.000 0.865 586 K CB 1.386 33.807 32.500 -0.133 0.000 1.090 586 K HN 0.627 nan 8.250 nan 0.000 0.450 587 R N 2.557 122.953 120.500 -0.173 0.000 2.404 587 R HA 0.481 4.828 4.340 0.012 0.000 0.291 587 R C -0.241 175.934 176.300 -0.209 0.000 1.025 587 R CA -0.376 55.643 56.100 -0.134 0.000 0.991 587 R CB -0.095 30.183 30.300 -0.037 0.000 1.053 587 R HN 0.474 nan 8.270 nan 0.000 0.479 588 F N 0.460 120.418 119.950 0.013 0.000 2.410 588 F HA 0.414 4.956 4.527 0.025 0.000 0.334 588 F C 0.923 176.784 175.800 0.102 0.000 1.134 588 F CA 0.549 58.590 58.000 0.068 0.000 1.227 588 F CB 1.823 40.883 39.000 0.099 0.000 1.194 588 F HN 0.580 nan 8.300 nan 0.000 0.571 589 Q N 2.379 122.364 119.800 0.308 0.000 2.269 589 Q HA 0.211 4.558 4.340 0.012 0.000 0.263 589 Q C -1.231 174.531 176.000 -0.397 0.000 0.983 589 Q CA -0.646 55.183 55.803 0.043 0.000 0.777 589 Q CB 1.131 29.878 28.738 0.015 0.000 1.273 589 Q HN 0.498 nan 8.270 nan 0.000 0.440 590 N N 3.818 122.106 118.700 -0.687 0.000 2.406 590 N HA 0.007 4.754 4.740 0.012 0.000 0.265 590 N C 1.137 176.304 175.510 -0.571 0.000 1.203 590 N CA 0.473 52.836 53.050 -1.145 0.000 0.945 590 N CB 1.124 39.217 38.487 -0.656 0.000 1.165 590 N HN 0.659 nan 8.380 nan 0.000 0.485 591 V N 2.920 122.543 119.914 -0.485 0.000 2.453 591 V HA -0.200 3.927 4.120 0.012 0.000 0.252 591 V C 1.868 177.689 176.094 -0.455 0.000 1.068 591 V CA 2.042 64.168 62.300 -0.291 0.000 1.070 591 V CB -1.183 30.549 31.823 -0.151 0.000 0.664 591 V HN 0.589 nan 8.190 nan 0.000 0.461 592 A N -0.307 122.067 122.820 -0.745 0.000 2.239 592 A HA 0.153 4.480 4.320 0.012 0.000 0.209 592 A C 1.204 178.329 177.584 -0.765 0.000 1.171 592 A CA 0.615 51.810 52.037 -1.403 0.000 0.768 592 A CB -0.336 17.986 19.000 -1.130 0.000 0.790 592 A HN 0.717 nan 8.150 nan 0.000 0.478 593 K N -0.267 119.873 120.400 -0.434 0.000 2.313 593 K HA 0.459 4.787 4.320 0.012 0.000 0.235 593 K C -0.378 176.138 176.600 -0.140 0.000 1.035 593 K CA -0.712 55.434 56.287 -0.235 0.000 0.868 593 K CB 1.292 33.680 32.500 -0.185 0.000 1.232 593 K HN 0.305 nan 8.250 nan 0.000 0.459 594 E N 0.000 120.154 120.200 -0.077 0.000 2.725 594 E HA 0.000 4.357 4.350 0.012 0.000 0.291 594 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 594 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 594 E HN 0.000 nan 8.360 nan 0.000 0.440