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 3khj_1_B DATA FIRST_RESID 3 DATA SEQUENCE TKNIGKGLTF EDILLVPNYS EVLPREVSLE TKLTKNVSLK IPLISSAMDT DATA SEQUENCE VTEHLMAVGM ARLGGIGIIH KNMDMESQVN EVLKVKNSGG XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXLRVGAAIG VNEIERAKLL DATA SEQUENCE VEAGVDVIVL DSAHGHSLNI IRTLKEIKSK MNIDVIVGNV VTEEATKELI DATA SEQUENCE ENGADGIKVG IGPGSICTTR IVAGVGVPQI TAIEKCSSVA SKFGIPIIAD DATA SEQUENCE GGIRYSGDIG KALAVGASSV MIGSILAGTE ESPGEKELIG DTVYKYYRGM DATA SEQUENCE GSVGAMKXXX XXXXXXXXXX XXXMVPEGIE GRVKYKGEME GVVYQLVGGL DATA SEQUENCE RSCMGYLGSA SIEELWKKSS YVEITT 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 0.001 0.000 1.109 3 T CA 0.000 62.100 62.100 0.001 0.000 1.349 3 T CB 0.000 68.868 68.868 0.000 0.000 0.612 4 K N 0.803 121.203 120.400 -0.000 0.000 2.366 4 K HA 0.094 4.416 4.320 0.003 0.000 0.198 4 K C 0.787 177.387 176.600 -0.000 0.000 1.044 4 K CA 0.003 56.290 56.287 -0.000 0.000 0.973 4 K CB 0.028 32.527 32.500 -0.002 0.000 0.767 4 K HN 0.335 nan 8.250 nan 0.000 0.475 5 N N 2.048 120.747 118.700 -0.001 0.000 2.416 5 N HA -0.020 4.721 4.740 0.003 0.000 0.265 5 N C 0.578 176.088 175.510 0.000 0.000 1.195 5 N CA 0.098 53.148 53.050 -0.001 0.000 0.943 5 N CB 0.586 39.072 38.487 -0.001 0.000 1.115 5 N HN 0.173 nan 8.380 nan 0.000 0.481 6 I N 0.617 121.187 120.570 0.000 0.000 3.883 6 I HA 0.473 4.645 4.170 0.003 0.000 0.326 6 I C 0.842 176.959 176.117 0.001 0.000 1.283 6 I CA -0.255 61.046 61.300 0.001 0.000 1.161 6 I CB 0.104 38.106 38.000 0.002 0.000 1.012 6 I HN 0.444 nan 8.210 nan 0.000 0.421 7 G N 1.423 110.224 108.800 0.000 0.000 2.359 7 G HA2 0.034 3.996 3.960 0.003 0.000 0.314 7 G HA3 0.034 3.996 3.960 0.003 0.000 0.314 7 G C -1.712 173.189 174.900 0.001 0.000 1.364 7 G CA -0.935 44.166 45.100 0.002 0.000 0.978 7 G HN 0.207 nan 8.290 nan 0.000 0.615 8 K N 0.202 120.604 120.400 0.004 0.000 2.227 8 K HA 0.577 4.898 4.320 0.003 0.000 0.280 8 K C 0.618 177.218 176.600 -0.000 0.000 1.041 8 K CA 0.042 56.331 56.287 0.003 0.000 0.905 8 K CB 0.859 33.364 32.500 0.009 0.000 1.068 8 K HN 0.903 nan 8.250 nan 0.000 0.470 9 G N 4.436 113.230 108.800 -0.011 0.000 2.356 9 G HA2 0.429 4.391 3.960 0.003 0.000 0.298 9 G HA3 0.429 4.391 3.960 0.003 0.000 0.298 9 G C -0.721 174.158 174.900 -0.035 0.000 1.145 9 G CA -0.671 44.413 45.100 -0.026 0.000 0.850 9 G HN 0.532 nan 8.290 nan 0.000 0.487 10 L N 1.447 122.637 121.223 -0.054 0.000 2.329 10 L HA 0.505 4.846 4.340 0.003 0.000 0.279 10 L C 0.772 177.553 176.870 -0.148 0.000 1.014 10 L CA -0.681 54.115 54.840 -0.074 0.000 0.814 10 L CB 2.231 44.256 42.059 -0.056 0.000 1.257 10 L HN 0.563 nan 8.230 nan 0.000 0.424 11 T N 0.299 114.770 114.554 -0.137 0.000 2.892 11 T HA 0.386 4.738 4.350 0.003 0.000 0.280 11 T C 1.108 175.698 174.700 -0.183 0.000 1.004 11 T CA -0.170 61.803 62.100 -0.211 0.000 0.950 11 T CB 0.574 69.376 68.868 -0.110 0.000 1.309 11 T HN 0.350 nan 8.240 nan 0.000 0.592 12 F N 0.323 120.249 119.950 -0.040 0.000 2.102 12 F HA -0.027 4.501 4.527 0.003 0.000 0.298 12 F C 2.455 178.244 175.800 -0.019 0.000 1.105 12 F CA 1.224 59.202 58.000 -0.036 0.000 1.239 12 F CB -0.055 38.939 39.000 -0.010 0.000 0.991 12 F HN 0.573 nan 8.300 nan 0.000 0.474 13 E N -0.173 120.142 120.200 0.193 0.000 2.338 13 E HA -0.141 4.211 4.350 0.003 0.000 0.197 13 E C 1.070 177.713 176.600 0.072 0.000 1.007 13 E CA 0.873 57.349 56.400 0.126 0.000 0.849 13 E CB -0.267 29.501 29.700 0.114 0.000 0.774 13 E HN 0.311 nan 8.360 nan 0.000 0.506 14 D N -0.351 120.076 120.400 0.045 0.000 2.340 14 D HA 0.116 4.758 4.640 0.003 0.000 0.220 14 D C 0.063 176.384 176.300 0.036 0.000 1.039 14 D CA 0.403 54.420 54.000 0.029 0.000 0.866 14 D CB 0.496 41.301 40.800 0.009 0.000 0.913 14 D HN 0.175 nan 8.370 nan 0.000 0.523 15 I N 0.449 121.038 120.570 0.031 0.000 2.730 15 I HA 0.256 4.427 4.170 0.003 0.000 0.298 15 I C -1.304 174.843 176.117 0.050 0.000 1.089 15 I CA -0.866 60.450 61.300 0.026 0.000 1.041 15 I CB 2.728 40.642 38.000 -0.145 0.000 1.235 15 I HN -0.336 nan 8.210 nan 0.000 0.423 16 L N 5.950 127.226 121.223 0.088 0.000 2.436 16 L HA 0.529 4.871 4.340 0.003 0.000 0.268 16 L C -0.791 176.143 176.870 0.107 0.000 0.974 16 L CA -0.387 54.491 54.840 0.063 0.000 0.826 16 L CB 2.032 44.110 42.059 0.031 0.000 1.291 16 L HN 0.375 nan 8.230 nan 0.000 0.406 17 L N 3.774 125.040 121.223 0.072 0.000 2.380 17 L HA 0.415 4.757 4.340 0.003 0.000 0.273 17 L C -0.261 176.643 176.870 0.056 0.000 1.138 17 L CA -0.632 54.267 54.840 0.098 0.000 0.832 17 L CB 1.090 43.194 42.059 0.075 0.000 1.124 17 L HN 0.239 nan 8.230 nan 0.000 0.454 18 V N 4.263 124.225 119.914 0.080 0.000 2.432 18 V HA 0.229 4.350 4.120 0.003 0.000 0.275 18 V C -1.954 174.183 176.094 0.071 0.000 1.043 18 V CA -1.676 60.658 62.300 0.057 0.000 0.925 18 V CB 0.872 32.725 31.823 0.051 0.000 0.985 18 V HN 0.626 nan 8.190 nan 0.000 0.466 19 P HA 0.212 nan 4.420 nan 0.000 0.269 19 P C -0.663 176.704 177.300 0.112 0.000 1.209 19 P CA -0.009 63.169 63.100 0.131 0.000 0.776 19 P CB 0.515 32.324 31.700 0.182 0.000 0.876 20 N N 0.218 118.985 118.700 0.111 0.000 2.531 20 N HA 0.313 5.055 4.740 0.003 0.000 0.290 20 N C -0.937 174.645 175.510 0.120 0.000 1.257 20 N CA -0.773 52.344 53.050 0.111 0.000 0.863 20 N CB 0.382 38.928 38.487 0.099 0.000 1.320 20 N HN 0.380 nan 8.380 nan 0.000 0.538 21 Y N 0.743 121.060 120.300 0.029 0.000 2.712 21 Y HA 0.135 4.687 4.550 0.003 0.000 0.333 21 Y C -0.160 175.745 175.900 0.009 0.000 1.225 21 Y CA 0.366 58.476 58.100 0.016 0.000 1.499 21 Y CB 0.281 38.747 38.460 0.011 0.000 1.288 21 Y HN 0.304 nan 8.280 nan 0.000 0.575 22 S N 4.495 119.743 115.700 -0.753 0.000 2.538 22 S HA 0.391 4.863 4.470 0.003 0.000 0.288 22 S C -0.137 174.039 174.600 -0.708 0.000 1.108 22 S CA -0.640 57.214 58.200 -0.577 0.000 0.971 22 S CB 1.151 64.177 63.200 -0.289 0.000 1.041 22 S HN 0.877 nan 8.310 nan 0.000 0.483 23 E N 1.589 121.516 120.200 -0.455 0.000 2.539 23 E HA 0.154 4.506 4.350 0.003 0.000 0.215 23 E C -0.257 176.244 176.600 -0.166 0.000 0.965 23 E CA 0.077 56.310 56.400 -0.278 0.000 1.019 23 E CB 1.159 30.757 29.700 -0.170 0.000 1.059 23 E HN 0.570 nan 8.360 nan 0.000 0.496 24 V N 0.282 120.098 119.914 -0.162 0.000 2.370 24 V HA 0.364 4.486 4.120 0.003 0.000 0.283 24 V C 0.083 176.105 176.094 -0.120 0.000 1.023 24 V CA -1.024 61.207 62.300 -0.116 0.000 0.857 24 V CB 1.326 33.093 31.823 -0.094 0.000 0.985 24 V HN -0.021 nan 8.190 nan 0.000 0.443 25 L N 6.010 127.173 121.223 -0.100 0.000 2.439 25 L HA 0.304 4.645 4.340 0.003 0.000 0.269 25 L C -0.965 175.852 176.870 -0.089 0.000 1.179 25 L CA -1.194 53.587 54.840 -0.098 0.000 0.828 25 L CB 1.219 43.231 42.059 -0.078 0.000 1.106 25 L HN 0.446 nan 8.230 nan 0.000 0.467 26 P HA -0.215 nan 4.420 nan 0.000 0.218 26 P C 1.585 178.840 177.300 -0.074 0.000 1.152 26 P CA 2.249 65.300 63.100 -0.082 0.000 0.857 26 P CB 0.159 31.809 31.700 -0.082 0.000 0.787 27 R N 0.484 120.945 120.500 -0.066 0.000 2.148 27 R HA -0.113 4.229 4.340 0.003 0.000 0.227 27 R C 1.967 178.237 176.300 -0.051 0.000 1.103 27 R CA 1.687 57.754 56.100 -0.055 0.000 0.983 27 R CB -1.872 28.403 30.300 -0.042 0.000 0.874 27 R HN 0.395 nan 8.270 nan 0.000 0.451 28 E N 0.043 120.211 120.200 -0.054 0.000 2.482 28 E HA 0.065 4.417 4.350 0.003 0.000 0.196 28 E C -0.192 176.377 176.600 -0.053 0.000 1.047 28 E CA 0.023 56.393 56.400 -0.050 0.000 0.869 28 E CB 0.293 29.962 29.700 -0.052 0.000 0.836 28 E HN 0.335 nan 8.360 nan 0.000 0.520 29 V N 1.863 121.742 119.914 -0.059 0.000 2.508 29 V HA -0.014 4.108 4.120 0.003 0.000 0.281 29 V C 0.345 176.403 176.094 -0.060 0.000 1.041 29 V CA -0.077 62.186 62.300 -0.062 0.000 1.016 29 V CB 1.333 33.118 31.823 -0.065 0.000 0.984 29 V HN 0.028 nan 8.190 nan 0.000 0.478 30 S N 5.196 120.859 115.700 -0.062 0.000 2.489 30 S HA 0.416 4.887 4.470 0.003 0.000 0.277 30 S C 0.513 175.068 174.600 -0.075 0.000 1.230 30 S CA -0.643 57.520 58.200 -0.063 0.000 1.053 30 S CB 0.313 63.477 63.200 -0.061 0.000 0.955 30 S HN 0.616 nan 8.310 nan 0.000 0.488 31 L N 3.555 124.738 121.223 -0.067 0.000 2.700 31 L HA 0.310 4.651 4.340 0.003 0.000 0.234 31 L C 0.776 177.605 176.870 -0.068 0.000 1.156 31 L CA -0.149 54.649 54.840 -0.071 0.000 0.946 31 L CB -0.038 41.985 42.059 -0.060 0.000 1.216 31 L HN 0.570 nan 8.230 nan 0.000 0.493 32 E N 1.483 121.643 120.200 -0.067 0.000 2.529 32 E HA 0.057 4.408 4.350 0.003 0.000 0.259 32 E C 0.057 176.610 176.600 -0.078 0.000 0.966 32 E CA 0.686 57.050 56.400 -0.060 0.000 0.937 32 E CB 1.238 30.905 29.700 -0.054 0.000 0.923 32 E HN -0.001 nan 8.360 nan 0.000 0.468 33 T N 2.225 116.747 114.554 -0.053 0.000 2.762 33 T HA 0.347 4.698 4.350 0.003 0.000 0.301 33 T C -1.453 173.243 174.700 -0.006 0.000 1.299 33 T CA -0.833 61.237 62.100 -0.049 0.000 1.005 33 T CB 1.028 69.871 68.868 -0.041 0.000 1.377 33 T HN 0.263 nan 8.240 nan 0.000 0.504 34 K N 2.431 122.846 120.400 0.024 0.000 2.235 34 K HA 0.437 4.759 4.320 0.003 0.000 0.266 34 K C 0.471 177.108 176.600 0.062 0.000 0.980 34 K CA -0.622 55.694 56.287 0.048 0.000 0.849 34 K CB 2.109 34.651 32.500 0.069 0.000 1.098 34 K HN 0.328 nan 8.250 nan 0.000 0.445 35 L N 2.411 123.663 121.223 0.047 0.000 2.049 35 L HA -0.037 4.305 4.340 0.003 0.000 0.203 35 L C 0.866 177.766 176.870 0.050 0.000 1.074 35 L CA 1.833 56.702 54.840 0.047 0.000 0.749 35 L CB 0.120 42.200 42.059 0.035 0.000 0.907 35 L HN 0.880 nan 8.230 nan 0.000 0.439 36 T N -4.912 109.668 114.554 0.043 0.000 2.724 36 T HA 0.205 4.557 4.350 0.003 0.000 0.274 36 T C 0.855 175.583 174.700 0.046 0.000 0.984 36 T CA -0.446 61.679 62.100 0.042 0.000 1.024 36 T CB 1.060 69.946 68.868 0.030 0.000 1.320 36 T HN 0.027 nan 8.240 nan 0.000 0.555 37 K N 0.210 120.636 120.400 0.043 0.000 2.152 37 K HA -0.074 4.248 4.320 0.003 0.000 0.206 37 K C 1.049 177.673 176.600 0.039 0.000 1.048 37 K CA 1.587 57.902 56.287 0.046 0.000 0.933 37 K CB -0.116 32.408 32.500 0.041 0.000 0.721 37 K HN 0.494 nan 8.250 nan 0.000 0.447 38 N N -0.616 118.103 118.700 0.031 0.000 2.159 38 N HA 0.060 4.801 4.740 0.003 0.000 0.217 38 N C -0.930 174.593 175.510 0.022 0.000 1.223 38 N CA 0.038 53.103 53.050 0.025 0.000 0.896 38 N CB 1.579 40.079 38.487 0.021 0.000 1.064 38 N HN -0.129 nan 8.380 nan 0.000 0.518 39 V N 1.222 121.151 119.914 0.024 0.000 2.459 39 V HA 0.429 4.551 4.120 0.003 0.000 0.295 39 V C 0.051 176.158 176.094 0.022 0.000 1.029 39 V CA -0.469 61.843 62.300 0.021 0.000 0.874 39 V CB 1.913 33.749 31.823 0.021 0.000 0.985 39 V HN -0.033 nan 8.190 nan 0.000 0.438 40 S N 4.672 120.382 115.700 0.017 0.000 2.568 40 S HA 0.831 5.303 4.470 0.003 0.000 0.302 40 S C -0.689 173.916 174.600 0.009 0.000 1.082 40 S CA -0.613 57.594 58.200 0.013 0.000 1.009 40 S CB 1.679 64.883 63.200 0.007 0.000 1.069 40 S HN 0.503 nan 8.310 nan 0.000 0.500 41 L N 1.956 123.182 121.223 0.005 0.000 2.354 41 L HA 0.532 4.874 4.340 0.003 0.000 0.264 41 L C 0.894 177.759 176.870 -0.008 0.000 1.008 41 L CA -0.854 53.987 54.840 0.002 0.000 0.819 41 L CB 1.559 43.622 42.059 0.006 0.000 1.339 41 L HN 0.534 nan 8.230 nan 0.000 0.420 42 K N 1.609 122.004 120.400 -0.009 0.000 2.137 42 K HA 0.170 4.492 4.320 0.003 0.000 0.202 42 K C 0.274 176.861 176.600 -0.022 0.000 1.052 42 K CA 1.048 57.326 56.287 -0.015 0.000 0.961 42 K CB 0.299 32.793 32.500 -0.011 0.000 0.741 42 K HN 0.585 nan 8.250 nan 0.000 0.452 43 I N -1.652 118.907 120.570 -0.017 0.000 2.608 43 I HA 0.331 4.503 4.170 0.003 0.000 0.295 43 I C -2.654 173.455 176.117 -0.013 0.000 1.049 43 I CA -2.704 58.583 61.300 -0.022 0.000 1.063 43 I CB 2.685 40.671 38.000 -0.023 0.000 1.248 43 I HN -0.263 nan 8.210 nan 0.000 0.424 44 P HA 0.328 nan 4.420 nan 0.000 0.220 44 P C -0.883 176.422 177.300 0.008 0.000 1.793 44 P CA 0.086 63.187 63.100 0.002 0.000 0.917 44 P CB -0.142 31.559 31.700 0.002 0.000 1.755 45 L N 0.829 122.054 121.223 0.003 0.000 2.346 45 L HA 0.591 4.933 4.340 0.003 0.000 0.276 45 L C 0.162 177.037 176.870 0.009 0.000 1.006 45 L CA -0.998 53.843 54.840 0.002 0.000 0.817 45 L CB 2.151 44.204 42.059 -0.009 0.000 1.272 45 L HN -0.106 nan 8.230 nan 0.000 0.421 46 I N 1.237 121.815 120.570 0.014 0.000 2.582 46 I HA 0.313 4.485 4.170 0.003 0.000 0.292 46 I C -0.076 176.052 176.117 0.018 0.000 1.066 46 I CA -0.500 60.812 61.300 0.020 0.000 1.053 46 I CB 2.449 40.466 38.000 0.030 0.000 1.241 46 I HN 0.571 nan 8.210 nan 0.000 0.421 47 S N 3.092 118.804 115.700 0.020 0.000 2.513 47 S HA 0.437 4.908 4.470 0.003 0.000 0.276 47 S C -0.009 174.615 174.600 0.041 0.000 1.254 47 S CA -0.723 57.490 58.200 0.022 0.000 1.053 47 S CB 1.168 64.379 63.200 0.018 0.000 0.958 47 S HN 0.529 nan 8.310 nan 0.000 0.491 48 S N 2.179 117.908 115.700 0.048 0.000 2.558 48 S HA 0.313 4.785 4.470 0.003 0.000 0.288 48 S C 0.804 175.457 174.600 0.087 0.000 1.318 48 S CA -0.191 58.051 58.200 0.069 0.000 1.056 48 S CB 0.270 63.521 63.200 0.085 0.000 0.853 48 S HN 1.080 nan 8.310 nan 0.000 0.505 49 A N 4.776 127.650 122.820 0.091 0.000 3.030 49 A HA 0.375 4.697 4.320 0.003 0.000 0.273 49 A C 0.118 177.786 177.584 0.140 0.000 1.841 49 A CA 0.083 52.193 52.037 0.123 0.000 1.479 49 A CB -0.847 18.213 19.000 0.101 0.000 1.048 49 A HN 0.764 nan 8.150 nan 0.000 0.612 50 M N 0.445 120.121 119.600 0.125 0.000 2.518 50 M HA 0.247 4.729 4.480 0.003 0.000 0.300 50 M C 0.119 176.341 176.300 -0.129 0.000 1.175 50 M CA -0.753 54.568 55.300 0.036 0.000 0.890 50 M CB 2.241 34.888 32.600 0.078 0.000 1.710 50 M HN 0.520 nan 8.290 nan 0.000 0.453 51 D N -1.006 119.151 120.400 -0.406 0.000 2.378 51 D HA -0.083 4.559 4.640 0.003 0.000 0.227 51 D C 1.086 177.260 176.300 -0.209 0.000 1.012 51 D CA 0.837 54.395 54.000 -0.737 0.000 0.905 51 D CB -0.355 40.028 40.800 -0.695 0.000 0.895 51 D HN 0.717 nan 8.370 nan 0.000 0.532 52 T N -3.816 110.720 114.554 -0.029 0.000 3.040 52 T HA 0.310 4.661 4.350 0.003 0.000 0.266 52 T C 1.283 176.055 174.700 0.119 0.000 1.005 52 T CA -0.144 62.020 62.100 0.106 0.000 0.906 52 T CB 0.302 69.310 68.868 0.232 0.000 1.082 52 T HN 0.057 nan 8.240 nan 0.000 0.531 53 V N 0.645 120.612 119.914 0.088 0.000 3.001 53 V HA 0.290 4.411 4.120 0.003 0.000 0.228 53 V C 0.605 176.736 176.094 0.061 0.000 1.204 53 V CA 0.337 62.675 62.300 0.063 0.000 1.247 53 V CB 0.289 32.157 31.823 0.075 0.000 1.093 53 V HN 0.400 nan 8.190 nan 0.000 0.504 54 T N 2.058 116.675 114.554 0.105 0.000 2.842 54 T HA 0.595 4.947 4.350 0.003 0.000 0.308 54 T C -0.432 174.380 174.700 0.187 0.000 1.041 54 T CA -0.258 61.911 62.100 0.116 0.000 0.964 54 T CB 1.748 70.677 68.868 0.102 0.000 0.972 54 T HN 0.349 nan 8.240 nan 0.000 0.460 55 E N 0.911 121.173 120.200 0.104 0.000 2.524 55 E HA 0.280 4.632 4.350 0.003 0.000 0.219 55 E C 1.241 177.855 176.600 0.023 0.000 0.776 55 E CA -0.940 55.510 56.400 0.085 0.000 0.944 55 E CB 0.678 30.438 29.700 0.099 0.000 1.719 55 E HN 0.739 nan 8.360 nan 0.000 0.384 56 H N 0.823 119.916 119.070 0.040 0.000 2.353 56 H HA -0.059 4.499 4.556 0.003 0.000 0.300 56 H C 1.882 177.228 175.328 0.029 0.000 1.090 56 H CA 1.286 57.350 56.048 0.026 0.000 1.327 56 H CB -0.238 29.535 29.762 0.018 0.000 1.383 56 H HN 0.280 nan 8.280 nan 0.000 0.508 57 L N -0.175 120.768 121.223 -0.467 0.000 2.017 57 L HA -0.182 4.160 4.340 0.003 0.000 0.208 57 L C 2.988 179.815 176.870 -0.072 0.000 1.073 57 L CA 1.521 56.233 54.840 -0.213 0.000 0.745 57 L CB -0.324 41.582 42.059 -0.254 0.000 0.894 57 L HN 0.263 nan 8.230 nan 0.000 0.432 58 M N -0.138 119.422 119.600 -0.066 0.000 2.117 58 M HA -0.146 4.336 4.480 0.003 0.000 0.262 58 M C 2.200 178.503 176.300 0.005 0.000 1.065 58 M CA 2.105 57.394 55.300 -0.019 0.000 1.114 58 M CB -0.501 32.097 32.600 -0.004 0.000 1.361 58 M HN 0.179 nan 8.290 nan 0.000 0.408 59 A N -1.220 121.612 122.820 0.019 0.000 1.930 59 A HA -0.043 4.279 4.320 0.003 0.000 0.217 59 A C 2.170 179.776 177.584 0.036 0.000 1.175 59 A CA 1.710 53.768 52.037 0.035 0.000 0.627 59 A CB -1.070 17.961 19.000 0.050 0.000 0.815 59 A HN 0.370 nan 8.150 nan 0.000 0.443 60 V N -0.132 119.808 119.914 0.043 0.000 2.307 60 V HA -0.149 3.973 4.120 0.003 0.000 0.245 60 V C 2.849 178.959 176.094 0.028 0.000 1.045 60 V CA 1.914 64.240 62.300 0.044 0.000 1.024 60 V CB -1.429 30.432 31.823 0.064 0.000 0.651 60 V HN 0.584 nan 8.190 nan 0.000 0.449 61 G N -0.388 108.423 108.800 0.019 0.000 2.446 61 G HA2 -0.278 3.683 3.960 0.003 0.000 0.217 61 G HA3 -0.278 3.683 3.960 0.003 0.000 0.217 61 G C 1.552 176.459 174.900 0.012 0.000 1.168 61 G CA 1.191 46.298 45.100 0.012 0.000 0.771 61 G HN 0.292 nan 8.290 nan 0.000 0.551 62 M N 1.127 120.733 119.600 0.011 0.000 2.086 62 M HA 0.026 4.508 4.480 0.003 0.000 0.261 62 M C 3.022 179.330 176.300 0.014 0.000 1.067 62 M CA 1.382 56.688 55.300 0.011 0.000 1.116 62 M CB -1.306 31.301 32.600 0.012 0.000 1.348 62 M HN 0.330 nan 8.290 nan 0.000 0.407 63 A N -0.143 122.688 122.820 0.017 0.000 1.930 63 A HA -0.145 4.177 4.320 0.003 0.000 0.217 63 A C 2.316 179.910 177.584 0.015 0.000 1.175 63 A CA 1.404 53.451 52.037 0.017 0.000 0.627 63 A CB -0.577 18.435 19.000 0.021 0.000 0.815 63 A HN 0.460 nan 8.150 nan 0.000 0.443 64 R N -0.744 119.766 120.500 0.017 0.000 2.148 64 R HA 0.065 4.406 4.340 0.003 0.000 0.227 64 R C 1.445 177.755 176.300 0.015 0.000 1.103 64 R CA 1.015 57.124 56.100 0.016 0.000 0.983 64 R CB -0.304 30.006 30.300 0.017 0.000 0.874 64 R HN 0.488 nan 8.270 nan 0.000 0.451 65 L N -1.010 120.222 121.223 0.015 0.000 2.591 65 L HA 0.180 4.522 4.340 0.003 0.000 0.228 65 L C 1.134 178.010 176.870 0.009 0.000 1.133 65 L CA 0.470 55.320 54.840 0.016 0.000 0.880 65 L CB 0.454 42.524 42.059 0.018 0.000 1.033 65 L HN 0.459 nan 8.230 nan 0.000 0.450 66 G N -0.764 108.040 108.800 0.007 0.000 2.184 66 G HA2 -0.181 3.781 3.960 0.003 0.000 0.206 66 G HA3 -0.181 3.781 3.960 0.003 0.000 0.206 66 G C 0.420 175.321 174.900 0.003 0.000 0.995 66 G CA -0.273 44.828 45.100 0.003 0.000 0.651 66 G HN 0.477 nan 8.290 nan 0.000 0.511 67 G N -0.833 107.971 108.800 0.006 0.000 2.890 67 G HA2 0.779 4.740 3.960 0.003 0.000 0.189 67 G HA3 0.779 4.740 3.960 0.003 0.000 0.189 67 G C -0.562 174.345 174.900 0.012 0.000 1.342 67 G CA -0.319 44.785 45.100 0.007 0.000 1.026 67 G HN 1.051 nan 8.290 nan 0.000 0.579 68 I N -0.747 119.833 120.570 0.015 0.000 2.692 68 I HA 0.591 4.763 4.170 0.003 0.000 0.293 68 I C -0.113 176.017 176.117 0.023 0.000 1.200 68 I CA -0.790 60.522 61.300 0.020 0.000 1.036 68 I CB 2.070 40.083 38.000 0.021 0.000 1.258 68 I HN 0.686 nan 8.210 nan 0.000 0.421 69 G N 7.317 116.132 108.800 0.026 0.000 2.348 69 G HA2 0.650 4.612 3.960 0.003 0.000 0.312 69 G HA3 0.650 4.612 3.960 0.003 0.000 0.312 69 G C -0.962 173.960 174.900 0.036 0.000 1.126 69 G CA -0.459 44.660 45.100 0.032 0.000 0.865 69 G HN 0.515 nan 8.290 nan 0.000 0.474 70 I N 3.416 124.012 120.570 0.043 0.000 2.382 70 I HA 0.195 4.367 4.170 0.003 0.000 0.285 70 I C -0.180 175.971 176.117 0.057 0.000 1.007 70 I CA -0.840 60.486 61.300 0.044 0.000 1.142 70 I CB 1.666 39.692 38.000 0.044 0.000 1.289 70 I HN 0.168 nan 8.210 nan 0.000 0.453 71 I N 6.042 126.631 120.570 0.033 0.000 2.598 71 I HA 0.012 4.184 4.170 0.003 0.000 0.284 71 I C 0.712 176.824 176.117 -0.009 0.000 1.140 71 I CA -0.067 61.234 61.300 0.001 0.000 1.420 71 I CB -0.327 37.643 38.000 -0.049 0.000 1.387 71 I HN 0.633 nan 8.210 nan 0.000 0.553 72 H N 5.818 124.912 119.070 0.039 0.000 2.757 72 H HA 0.178 4.736 4.556 0.003 0.000 0.370 72 H C 0.728 176.076 175.328 0.034 0.000 1.172 72 H CA -0.555 55.516 56.048 0.038 0.000 1.426 72 H CB 0.582 30.369 29.762 0.043 0.000 1.438 72 H HN 0.583 nan 8.280 nan 0.000 0.612 73 K N 0.953 121.428 120.400 0.124 0.000 2.374 73 K HA 0.004 4.325 4.320 0.003 0.000 0.196 73 K C 0.264 176.938 176.600 0.124 0.000 1.023 73 K CA -0.069 56.254 56.287 0.059 0.000 1.103 73 K CB 0.158 32.689 32.500 0.052 0.000 0.848 73 K HN 0.399 nan 8.250 nan 0.000 0.528 74 N N 2.379 121.276 118.700 0.328 0.000 2.906 74 N HA 0.075 4.817 4.740 0.003 0.000 0.282 74 N C -0.706 174.940 175.510 0.228 0.000 1.293 74 N CA 0.074 53.280 53.050 0.261 0.000 1.059 74 N CB -0.343 38.267 38.487 0.204 0.000 1.388 74 N HN 0.479 nan 8.380 nan 0.000 0.533 75 M N -2.327 117.341 119.600 0.112 0.000 2.880 75 M HA 0.409 4.891 4.480 0.003 0.000 0.269 75 M C -1.337 174.978 176.300 0.025 0.000 1.248 75 M CA -1.190 54.148 55.300 0.064 0.000 0.821 75 M CB 1.166 33.783 32.600 0.028 0.000 1.650 75 M HN -0.177 nan 8.290 nan 0.000 0.479 76 D N 1.037 121.448 120.400 0.019 0.000 2.362 76 D HA 0.218 4.859 4.640 0.003 0.000 0.242 76 D C 0.698 176.996 176.300 -0.003 0.000 1.132 76 D CA -0.309 53.697 54.000 0.009 0.000 0.907 76 D CB 1.080 41.886 40.800 0.011 0.000 1.195 76 D HN 0.868 nan 8.370 nan 0.000 0.429 77 M N 0.898 120.497 119.600 -0.003 0.000 2.089 77 M HA -0.244 4.238 4.480 0.003 0.000 0.257 77 M C 2.513 178.807 176.300 -0.011 0.000 1.071 77 M CA 2.932 58.228 55.300 -0.008 0.000 1.096 77 M CB -0.898 31.700 32.600 -0.004 0.000 1.330 77 M HN 0.724 nan 8.290 nan 0.000 0.403 78 E N 0.195 120.391 120.200 -0.007 0.000 2.110 78 E HA -0.156 4.196 4.350 0.003 0.000 0.193 78 E C 1.966 178.560 176.600 -0.010 0.000 0.988 78 E CA 1.980 58.376 56.400 -0.007 0.000 0.804 78 E CB -0.978 28.720 29.700 -0.004 0.000 0.745 78 E HN 0.616 nan 8.360 nan 0.000 0.458 79 S N -0.196 115.498 115.700 -0.009 0.000 2.387 79 S HA -0.118 4.354 4.470 0.003 0.000 0.226 79 S C 2.208 176.792 174.600 -0.026 0.000 1.026 79 S CA 1.018 59.212 58.200 -0.010 0.000 0.972 79 S CB -0.088 63.113 63.200 0.001 0.000 0.814 79 S HN 0.626 nan 8.310 nan 0.000 0.477 80 Q N 0.629 120.405 119.800 -0.041 0.000 2.123 80 Q HA -0.047 4.295 4.340 0.003 0.000 0.199 80 Q C 2.049 178.027 176.000 -0.037 0.000 0.966 80 Q CA 0.982 56.748 55.803 -0.061 0.000 0.845 80 Q CB -0.037 28.658 28.738 -0.071 0.000 0.907 80 Q HN 0.346 nan 8.270 nan 0.000 0.439 81 V N 1.694 121.593 119.914 -0.025 0.000 2.343 81 V HA -0.265 3.857 4.120 0.003 0.000 0.247 81 V C 1.789 177.871 176.094 -0.019 0.000 1.051 81 V CA 1.865 64.154 62.300 -0.018 0.000 1.036 81 V CB -0.601 31.214 31.823 -0.014 0.000 0.654 81 V HN 0.410 nan 8.190 nan 0.000 0.451 82 N N 0.004 118.691 118.700 -0.022 0.000 2.166 82 N HA -0.149 4.593 4.740 0.003 0.000 0.186 82 N C 1.826 177.314 175.510 -0.037 0.000 1.019 82 N CA 1.153 54.185 53.050 -0.030 0.000 0.856 82 N CB -0.311 38.158 38.487 -0.030 0.000 0.993 82 N HN 0.456 nan 8.380 nan 0.000 0.426 83 E N 0.318 120.507 120.200 -0.019 0.000 2.106 83 E HA -0.054 4.298 4.350 0.003 0.000 0.192 83 E C 2.038 178.650 176.600 0.020 0.000 0.984 83 E CA 0.431 56.840 56.400 0.014 0.000 0.806 83 E CB -0.206 29.515 29.700 0.035 0.000 0.750 83 E HN 0.149 nan 8.360 nan 0.000 0.458 84 V N 1.413 121.328 119.914 0.002 0.000 2.358 84 V HA -0.203 3.919 4.120 0.003 0.000 0.246 84 V C 2.477 178.571 176.094 -0.001 0.000 1.047 84 V CA 1.167 63.469 62.300 0.005 0.000 1.035 84 V CB -0.425 31.396 31.823 -0.002 0.000 0.658 84 V HN 0.200 nan 8.190 nan 0.000 0.452 85 L N -0.583 120.631 121.223 -0.014 0.000 2.201 85 L HA -0.139 4.203 4.340 0.003 0.000 0.212 85 L C 2.527 179.379 176.870 -0.031 0.000 1.105 85 L CA 1.396 56.224 54.840 -0.020 0.000 0.775 85 L CB -0.527 41.517 42.059 -0.025 0.000 0.913 85 L HN 0.282 nan 8.230 nan 0.000 0.440 86 K N -0.472 119.897 120.400 -0.052 0.000 2.217 86 K HA -0.057 4.265 4.320 0.003 0.000 0.202 86 K C 2.004 178.589 176.600 -0.024 0.000 1.051 86 K CA 0.815 57.049 56.287 -0.088 0.000 0.952 86 K CB 0.103 32.455 32.500 -0.247 0.000 0.736 86 K HN 0.168 nan 8.250 nan 0.000 0.453 87 V N 1.621 121.546 119.914 0.018 0.000 2.488 87 V HA -0.143 3.979 4.120 0.003 0.000 0.246 87 V C 1.910 178.017 176.094 0.023 0.000 1.046 87 V CA 1.386 63.712 62.300 0.043 0.000 1.053 87 V CB -0.222 31.633 31.823 0.054 0.000 0.679 87 V HN 0.160 nan 8.190 nan 0.000 0.458 88 K N 0.384 120.790 120.400 0.011 0.000 2.439 88 K HA -0.029 4.293 4.320 0.003 0.000 0.197 88 K C 1.705 178.306 176.600 0.001 0.000 1.041 88 K CA 0.485 56.776 56.287 0.006 0.000 0.970 88 K CB -0.420 32.081 32.500 0.003 0.000 0.773 88 K HN 0.346 nan 8.250 nan 0.000 0.479 89 N N 1.153 119.851 118.700 -0.004 0.000 2.396 89 N HA -0.075 4.666 4.740 0.003 0.000 0.180 89 N C -0.273 175.237 175.510 -0.000 0.000 1.028 89 N CA 0.453 53.498 53.050 -0.008 0.000 0.893 89 N CB 0.233 38.707 38.487 -0.022 0.000 0.967 89 N HN 0.035 nan 8.380 nan 0.000 0.440 90 S N -0.352 115.353 115.700 0.008 0.000 2.426 90 S HA 0.695 5.167 4.470 0.003 0.000 0.236 90 S C 0.437 175.045 174.600 0.013 0.000 1.368 90 S CA -0.314 57.894 58.200 0.012 0.000 1.154 90 S CB 0.546 63.759 63.200 0.021 0.000 1.037 90 S HN 0.472 nan 8.310 nan 0.000 0.481 91 G N 1.892 110.698 108.800 0.010 0.000 2.855 91 G HA2 0.201 4.163 3.960 0.003 0.000 0.352 91 G HA3 0.201 4.163 3.960 0.003 0.000 0.352 91 G C 0.212 175.117 174.900 0.010 0.000 1.415 91 G CA -0.550 44.556 45.100 0.009 0.000 0.871 91 G HN 1.347 nan 8.290 nan 0.000 0.543 136 R N 1.377 121.887 120.500 0.016 0.000 2.410 136 R HA 0.778 5.120 4.340 0.003 0.000 0.288 136 R C -0.842 175.470 176.300 0.019 0.000 1.051 136 R CA -0.604 55.506 56.100 0.016 0.000 1.021 136 R CB 1.801 32.110 30.300 0.015 0.000 1.032 136 R HN 0.395 nan 8.270 nan 0.000 0.481 137 V N -0.648 119.278 119.914 0.019 0.000 3.007 137 V HA 0.790 4.912 4.120 0.003 0.000 0.311 137 V C 0.159 176.264 176.094 0.019 0.000 1.120 137 V CA -1.129 61.184 62.300 0.021 0.000 0.980 137 V CB 1.984 33.821 31.823 0.023 0.000 1.033 137 V HN 0.875 nan 8.190 nan 0.000 0.429 138 G N 0.240 109.053 108.800 0.021 0.000 2.489 138 G HA2 0.907 4.869 3.960 0.003 0.000 0.327 138 G HA3 0.907 4.869 3.960 0.003 0.000 0.327 138 G C -0.860 174.050 174.900 0.017 0.000 1.189 138 G CA -0.449 44.663 45.100 0.020 0.000 0.962 138 G HN 1.564 nan 8.290 nan 0.000 0.486 139 A N -0.706 122.122 122.820 0.013 0.000 2.455 139 A HA 0.853 5.175 4.320 0.003 0.000 0.300 139 A C -0.134 177.458 177.584 0.013 0.000 1.040 139 A CA -0.058 51.983 52.037 0.007 0.000 0.697 139 A CB 1.492 20.491 19.000 -0.003 0.000 1.265 139 A HN 1.921 nan 8.150 nan 0.000 0.407 140 A N 1.649 124.479 122.820 0.017 0.000 2.310 140 A HA 0.794 5.116 4.320 0.003 0.000 0.299 140 A C -0.020 177.576 177.584 0.019 0.000 1.147 140 A CA -0.259 51.794 52.037 0.026 0.000 0.818 140 A CB -0.032 18.997 19.000 0.048 0.000 1.096 140 A HN 1.782 nan 8.150 nan 0.000 0.495 141 I N -0.881 119.700 120.570 0.019 0.000 2.934 141 I HA 0.878 5.049 4.170 0.003 0.000 0.306 141 I C 0.334 176.462 176.117 0.019 0.000 1.110 141 I CA -0.944 60.366 61.300 0.016 0.000 1.019 141 I CB 2.056 40.062 38.000 0.009 0.000 1.227 141 I HN 0.638 nan 8.210 nan 0.000 0.434 142 G N 1.975 110.786 108.800 0.019 0.000 2.532 142 G HA2 0.565 4.527 3.960 0.003 0.000 0.291 142 G HA3 0.565 4.527 3.960 0.003 0.000 0.291 142 G C -0.075 174.832 174.900 0.012 0.000 1.349 142 G CA -0.569 44.542 45.100 0.018 0.000 1.038 142 G HN 0.919 nan 8.290 nan 0.000 0.518 143 V N -1.121 118.800 119.914 0.011 0.000 2.740 143 V HA 0.197 4.319 4.120 0.003 0.000 0.303 143 V C 0.621 176.719 176.094 0.005 0.000 1.054 143 V CA -0.378 61.926 62.300 0.006 0.000 1.106 143 V CB 0.721 32.547 31.823 0.006 0.000 0.957 143 V HN 0.801 nan 8.190 nan 0.000 0.486 144 N N 1.556 120.258 118.700 0.002 0.000 2.708 144 N HA -0.205 4.537 4.740 0.003 0.000 0.251 144 N C 0.178 175.690 175.510 0.003 0.000 1.123 144 N CA 1.482 54.533 53.050 0.002 0.000 0.739 144 N CB -0.978 37.510 38.487 0.002 0.000 1.113 144 N HN 0.999 nan 8.380 nan 0.000 0.561 145 E N 0.585 120.787 120.200 0.004 0.000 2.201 145 E HA 0.144 4.496 4.350 0.003 0.000 0.272 145 E C 1.182 177.783 176.600 0.003 0.000 1.228 145 E CA -0.408 55.995 56.400 0.005 0.000 1.305 145 E CB 0.277 29.982 29.700 0.007 0.000 1.381 145 E HN 0.207 nan 8.360 nan 0.000 0.475 146 I N 0.590 121.161 120.570 0.002 0.000 2.500 146 I HA -0.153 4.019 4.170 0.003 0.000 0.252 146 I C 2.201 178.319 176.117 0.001 0.000 1.142 146 I CA 0.988 62.289 61.300 0.001 0.000 1.451 146 I CB -0.484 37.516 38.000 0.000 0.000 1.093 146 I HN 0.317 nan 8.210 nan 0.000 0.430 147 E N 1.531 121.732 120.200 0.001 0.000 2.072 147 E HA -0.193 4.159 4.350 0.003 0.000 0.191 147 E C 2.373 178.973 176.600 -0.000 0.000 0.985 147 E CA 1.147 57.547 56.400 0.001 0.000 0.801 147 E CB -0.180 29.521 29.700 0.001 0.000 0.750 147 E HN 0.250 nan 8.360 nan 0.000 0.452 148 R N -0.365 120.135 120.500 0.000 0.000 2.081 148 R HA -0.086 4.256 4.340 0.003 0.000 0.235 148 R C 2.145 178.445 176.300 -0.001 0.000 1.131 148 R CA 1.320 57.420 56.100 -0.001 0.000 0.960 148 R CB -0.329 29.971 30.300 0.000 0.000 0.856 148 R HN 0.226 nan 8.270 nan 0.000 0.436 149 A N 1.184 124.004 122.820 0.000 0.000 1.877 149 A HA -0.193 4.129 4.320 0.003 0.000 0.216 149 A C 2.023 179.606 177.584 -0.000 0.000 1.186 149 A CA 1.618 53.655 52.037 0.000 0.000 0.620 149 A CB -0.391 18.610 19.000 0.001 0.000 0.822 149 A HN 0.314 nan 8.150 nan 0.000 0.443 150 K N -0.616 119.784 120.400 -0.000 0.000 2.032 150 K HA -0.076 4.246 4.320 0.003 0.000 0.209 150 K C 1.883 178.482 176.600 -0.001 0.000 1.048 150 K CA 1.533 57.819 56.287 -0.001 0.000 0.927 150 K CB -0.365 32.134 32.500 -0.001 0.000 0.712 150 K HN 0.481 nan 8.250 nan 0.000 0.441 151 L N 0.636 121.858 121.223 -0.002 0.000 2.093 151 L HA -0.173 4.169 4.340 0.003 0.000 0.208 151 L C 2.201 179.068 176.870 -0.004 0.000 1.085 151 L CA 0.897 55.735 54.840 -0.003 0.000 0.755 151 L CB -0.255 41.801 42.059 -0.004 0.000 0.904 151 L HN 0.170 nan 8.230 nan 0.000 0.435 152 L N -1.472 119.749 121.223 -0.004 0.000 2.109 152 L HA -0.135 4.207 4.340 0.003 0.000 0.207 152 L C 2.477 179.346 176.870 -0.002 0.000 1.086 152 L CA 0.503 55.341 54.840 -0.004 0.000 0.760 152 L CB -0.432 41.624 42.059 -0.005 0.000 0.910 152 L HN -0.005 nan 8.230 nan 0.000 0.437 153 V N 0.050 119.964 119.914 -0.000 0.000 2.332 153 V HA -0.294 3.828 4.120 0.003 0.000 0.248 153 V C 2.280 178.375 176.094 0.000 0.000 1.055 153 V CA 1.910 64.210 62.300 0.001 0.000 1.038 153 V CB -0.429 31.395 31.823 0.001 0.000 0.651 153 V HN 0.465 nan 8.190 nan 0.000 0.450 154 E N -0.047 120.153 120.200 -0.001 0.000 2.274 154 E HA -0.023 4.329 4.350 0.003 0.000 0.194 154 E C 2.029 178.627 176.600 -0.002 0.000 0.996 154 E CA 0.872 57.271 56.400 -0.001 0.000 0.840 154 E CB -0.222 29.477 29.700 -0.002 0.000 0.772 154 E HN 0.592 nan 8.360 nan 0.000 0.491 155 A N 0.529 123.348 122.820 -0.003 0.000 2.235 155 A HA 0.222 4.544 4.320 0.003 0.000 0.208 155 A C 1.496 179.079 177.584 -0.002 0.000 1.172 155 A CA 0.701 52.735 52.037 -0.004 0.000 0.786 155 A CB -0.420 18.576 19.000 -0.006 0.000 0.804 155 A HN 0.276 nan 8.150 nan 0.000 0.479 156 G N -0.916 107.884 108.800 -0.000 0.000 2.248 156 G HA2 -0.116 3.846 3.960 0.003 0.000 0.263 156 G HA3 -0.116 3.846 3.960 0.003 0.000 0.263 156 G C 0.142 175.045 174.900 0.004 0.000 1.082 156 G CA 0.207 45.308 45.100 0.002 0.000 0.863 156 G HN 1.024 nan 8.290 nan 0.000 0.495 157 V N -0.553 119.364 119.914 0.004 0.000 2.881 157 V HA 0.409 4.531 4.120 0.003 0.000 0.303 157 V C 1.384 177.482 176.094 0.008 0.000 1.070 157 V CA 0.999 63.303 62.300 0.006 0.000 1.074 157 V CB 1.070 32.896 31.823 0.005 0.000 1.012 157 V HN 0.421 nan 8.190 nan 0.000 0.482 158 D N 2.383 122.789 120.400 0.010 0.000 2.216 158 D HA 0.117 4.758 4.640 0.003 0.000 0.208 158 D C 0.041 176.349 176.300 0.012 0.000 0.960 158 D CA 1.224 55.231 54.000 0.012 0.000 0.861 158 D CB 0.211 41.019 40.800 0.013 0.000 0.985 158 D HN 0.520 nan 8.370 nan 0.000 0.493 159 V N -1.328 118.594 119.914 0.013 0.000 3.007 159 V HA 0.529 4.650 4.120 0.003 0.000 0.311 159 V C -0.784 175.318 176.094 0.012 0.000 1.120 159 V CA -1.105 61.203 62.300 0.014 0.000 0.980 159 V CB 2.559 34.392 31.823 0.018 0.000 1.033 159 V HN -0.114 nan 8.190 nan 0.000 0.429 160 I N 2.537 123.113 120.570 0.011 0.000 2.378 160 I HA 0.461 4.633 4.170 0.003 0.000 0.291 160 I C -0.666 175.458 176.117 0.012 0.000 0.992 160 I CA -0.948 60.358 61.300 0.010 0.000 1.154 160 I CB 2.177 40.181 38.000 0.007 0.000 1.315 160 I HN 0.461 nan 8.210 nan 0.000 0.448 161 V N 7.362 127.285 119.914 0.015 0.000 2.320 161 V HA 0.137 4.258 4.120 0.003 0.000 0.265 161 V C 0.033 176.137 176.094 0.016 0.000 1.048 161 V CA -0.560 61.750 62.300 0.018 0.000 0.865 161 V CB 1.154 32.992 31.823 0.025 0.000 1.043 161 V HN 0.385 nan 8.190 nan 0.000 0.474 162 L N 5.125 126.354 121.223 0.010 0.000 2.433 162 L HA 0.399 4.741 4.340 0.003 0.000 0.284 162 L C -0.166 176.710 176.870 0.010 0.000 1.120 162 L CA 0.575 55.420 54.840 0.008 0.000 0.879 162 L CB 0.125 42.184 42.059 0.000 0.000 1.232 162 L HN 0.563 nan 8.230 nan 0.000 0.454 163 D N 2.665 123.075 120.400 0.016 0.000 2.256 163 D HA 0.536 5.177 4.640 0.003 0.000 0.240 163 D C -1.131 175.183 176.300 0.022 0.000 1.062 163 D CA 0.073 54.086 54.000 0.022 0.000 0.832 163 D CB 1.570 42.389 40.800 0.032 0.000 1.135 163 D HN 0.482 nan 8.370 nan 0.000 0.484 164 S N 1.744 117.458 115.700 0.023 0.000 2.564 164 S HA 0.629 5.101 4.470 0.003 0.000 0.274 164 S C 0.728 175.356 174.600 0.047 0.000 1.124 164 S CA -0.076 58.142 58.200 0.030 0.000 0.869 164 S CB 1.465 64.675 63.200 0.017 0.000 1.105 164 S HN 0.407 nan 8.310 nan 0.000 0.472 165 A N 2.060 124.917 122.820 0.061 0.000 1.902 165 A HA 0.010 4.332 4.320 0.003 0.000 0.217 165 A C 0.836 178.501 177.584 0.135 0.000 1.181 165 A CA 1.650 53.732 52.037 0.075 0.000 0.623 165 A CB -0.707 18.329 19.000 0.061 0.000 0.818 165 A HN 0.892 nan 8.150 nan 0.000 0.443 166 H N -1.113 117.967 119.070 0.018 0.000 2.786 166 H HA 0.513 5.071 4.556 0.004 0.000 0.284 166 H C 1.086 176.437 175.328 0.039 0.000 1.104 166 H CA -0.549 55.516 56.048 0.027 0.000 1.339 166 H CB 0.504 30.278 29.762 0.020 0.000 1.427 166 H HN 0.053 nan 8.280 nan 0.000 0.497 167 G N 2.024 110.759 108.800 -0.108 0.000 2.448 167 G HA2 -0.178 3.784 3.960 0.003 0.000 0.218 167 G HA3 -0.178 3.784 3.960 0.003 0.000 0.218 167 G C 0.601 175.394 174.900 -0.178 0.000 1.135 167 G CA 0.022 45.052 45.100 -0.117 0.000 0.784 167 G HN 0.707 nan 8.290 nan 0.000 0.543 168 H N 0.810 119.564 119.070 -0.525 0.000 2.855 168 H HA 0.410 4.968 4.556 0.002 0.000 0.238 168 H C -0.238 174.807 175.328 -0.472 0.000 1.847 168 H CA -0.293 55.508 56.048 -0.411 0.000 1.368 168 H CB -0.215 29.403 29.762 -0.239 0.000 1.758 168 H HN 0.329 nan 8.280 nan 0.000 0.546 169 S N 2.156 117.701 115.700 -0.258 0.000 2.627 169 S HA 0.109 4.580 4.470 0.003 0.000 0.283 169 S C 0.650 175.189 174.600 -0.101 0.000 1.127 169 S CA -1.011 57.078 58.200 -0.184 0.000 0.863 169 S CB 1.802 64.931 63.200 -0.119 0.000 1.121 169 S HN 0.370 nan 8.310 nan 0.000 0.479 170 L N 2.067 123.246 121.223 -0.074 0.000 2.046 170 L HA -0.011 4.331 4.340 0.003 0.000 0.208 170 L C 1.911 178.762 176.870 -0.031 0.000 1.077 170 L CA 2.033 56.844 54.840 -0.049 0.000 0.747 170 L CB -1.143 40.894 42.059 -0.037 0.000 0.896 170 L HN 0.881 nan 8.230 nan 0.000 0.432 171 N N -0.599 118.087 118.700 -0.025 0.000 2.120 171 N HA -0.210 4.532 4.740 0.003 0.000 0.188 171 N C 1.825 177.325 175.510 -0.016 0.000 1.024 171 N CA 1.395 54.435 53.050 -0.015 0.000 0.852 171 N CB -0.139 38.344 38.487 -0.007 0.000 1.003 171 N HN 0.252 nan 8.380 nan 0.000 0.424 172 I N 1.493 122.048 120.570 -0.024 0.000 2.127 172 I HA -0.231 3.941 4.170 0.003 0.000 0.241 172 I C 2.161 178.267 176.117 -0.018 0.000 1.075 172 I CA 1.408 62.694 61.300 -0.022 0.000 1.334 172 I CB -0.875 37.105 38.000 -0.035 0.000 1.040 172 I HN 0.179 nan 8.210 nan 0.000 0.405 173 I N 0.232 120.790 120.570 -0.019 0.000 2.226 173 I HA -0.314 3.858 4.170 0.003 0.000 0.245 173 I C 2.788 178.896 176.117 -0.014 0.000 1.100 173 I CA 1.282 62.573 61.300 -0.015 0.000 1.374 173 I CB -0.462 37.531 38.000 -0.010 0.000 1.057 173 I HN 0.196 nan 8.210 nan 0.000 0.413 174 R N 0.582 121.073 120.500 -0.014 0.000 2.092 174 R HA -0.139 4.203 4.340 0.003 0.000 0.231 174 R C 2.163 178.457 176.300 -0.009 0.000 1.119 174 R CA 1.887 57.980 56.100 -0.012 0.000 0.970 174 R CB -0.217 30.077 30.300 -0.011 0.000 0.864 174 R HN 0.265 nan 8.270 nan 0.000 0.440 175 T N 1.466 116.014 114.554 -0.009 0.000 2.821 175 T HA -0.087 4.265 4.350 0.003 0.000 0.267 175 T C 1.695 176.391 174.700 -0.007 0.000 1.046 175 T CA 0.887 62.983 62.100 -0.007 0.000 1.139 175 T CB -0.097 68.768 68.868 -0.005 0.000 0.871 175 T HN 0.181 nan 8.240 nan 0.000 0.454 176 L N 0.705 121.922 121.223 -0.010 0.000 1.994 176 L HA -0.134 4.208 4.340 0.003 0.000 0.208 176 L C 2.501 179.364 176.870 -0.012 0.000 1.071 176 L CA 1.775 56.607 54.840 -0.012 0.000 0.745 176 L CB -0.296 41.752 42.059 -0.017 0.000 0.892 176 L HN 0.239 nan 8.230 nan 0.000 0.431 177 K N -0.273 120.120 120.400 -0.012 0.000 2.063 177 K HA -0.232 4.089 4.320 0.003 0.000 0.208 177 K C 1.883 178.479 176.600 -0.008 0.000 1.048 177 K CA 1.713 57.994 56.287 -0.011 0.000 0.928 177 K CB -0.109 32.385 32.500 -0.011 0.000 0.713 177 K HN 0.394 nan 8.250 nan 0.000 0.442 178 E N 0.680 120.876 120.200 -0.007 0.000 2.038 178 E HA -0.204 4.148 4.350 0.003 0.000 0.195 178 E C 2.008 178.605 176.600 -0.004 0.000 1.000 178 E CA 1.438 57.835 56.400 -0.005 0.000 0.803 178 E CB -0.123 29.575 29.700 -0.004 0.000 0.750 178 E HN 0.263 nan 8.360 nan 0.000 0.448 179 I N 0.795 121.363 120.570 -0.004 0.000 2.315 179 I HA -0.239 3.933 4.170 0.003 0.000 0.248 179 I C 2.186 178.301 176.117 -0.003 0.000 1.117 179 I CA 0.805 62.104 61.300 -0.003 0.000 1.404 179 I CB -0.141 37.858 38.000 -0.002 0.000 1.071 179 I HN -0.044 nan 8.210 nan 0.000 0.419 180 K N 0.730 121.127 120.400 -0.005 0.000 2.155 180 K HA -0.048 4.274 4.320 0.003 0.000 0.203 180 K C 2.293 178.891 176.600 -0.003 0.000 1.052 180 K CA 1.618 57.902 56.287 -0.005 0.000 0.948 180 K CB -0.503 31.992 32.500 -0.009 0.000 0.728 180 K HN 0.424 nan 8.250 nan 0.000 0.448 181 S N 0.218 115.916 115.700 -0.003 0.000 2.436 181 S HA 0.017 4.488 4.470 0.003 0.000 0.228 181 S C 1.625 176.225 174.600 -0.001 0.000 1.014 181 S CA 0.668 58.867 58.200 -0.002 0.000 0.950 181 S CB 0.126 63.325 63.200 -0.003 0.000 0.784 181 S HN 0.208 nan 8.310 nan 0.000 0.504 182 K N -0.232 120.168 120.400 -0.001 0.000 2.425 182 K HA 0.426 4.748 4.320 0.003 0.000 0.201 182 K C -0.130 176.470 176.600 0.000 0.000 1.128 182 K CA 0.189 56.475 56.287 -0.000 0.000 1.000 182 K CB 0.568 33.067 32.500 -0.001 0.000 0.961 182 K HN 0.372 nan 8.250 nan 0.000 0.555 183 M N 0.708 120.308 119.600 0.000 0.000 2.393 183 M HA 0.240 4.722 4.480 0.003 0.000 0.299 183 M C -1.034 175.267 176.300 0.002 0.000 1.103 183 M CA -0.940 54.361 55.300 0.001 0.000 0.910 183 M CB 1.965 34.566 32.600 0.001 0.000 1.659 183 M HN -0.181 nan 8.290 nan 0.000 0.445 184 N N 3.291 121.993 118.700 0.003 0.000 2.439 184 N HA 0.616 5.358 4.740 0.003 0.000 0.243 184 N C -1.847 173.665 175.510 0.005 0.000 1.088 184 N CA -0.065 52.988 53.050 0.004 0.000 0.940 184 N CB 0.342 38.831 38.487 0.004 0.000 1.180 184 N HN 0.668 nan 8.380 nan 0.000 0.505 185 I N 1.532 122.105 120.570 0.005 0.000 2.771 185 I HA 0.209 4.381 4.170 0.003 0.000 0.291 185 I C -1.596 174.525 176.117 0.006 0.000 1.527 185 I CA -0.583 60.721 61.300 0.006 0.000 1.024 185 I CB 1.713 39.716 38.000 0.005 0.000 1.388 185 I HN 0.301 nan 8.210 nan 0.000 0.447 186 D N 5.621 126.026 120.400 0.009 0.000 2.390 186 D HA 0.421 5.063 4.640 0.003 0.000 0.249 186 D C -0.770 175.535 176.300 0.009 0.000 1.144 186 D CA 0.403 54.409 54.000 0.010 0.000 0.880 186 D CB 1.561 42.369 40.800 0.014 0.000 1.182 186 D HN 0.229 nan 8.370 nan 0.000 0.451 187 V N 4.483 124.401 119.914 0.006 0.000 2.407 187 V HA 0.330 4.451 4.120 0.003 0.000 0.291 187 V C 0.453 176.549 176.094 0.003 0.000 1.018 187 V CA -0.768 61.534 62.300 0.004 0.000 0.842 187 V CB 1.434 33.256 31.823 -0.001 0.000 0.996 187 V HN 0.364 nan 8.190 nan 0.000 0.426 188 I N 5.125 125.700 120.570 0.008 0.000 2.371 188 I HA 0.377 4.549 4.170 0.003 0.000 0.290 188 I C -0.316 175.803 176.117 0.003 0.000 1.028 188 I CA -0.283 61.022 61.300 0.009 0.000 1.345 188 I CB 1.508 39.518 38.000 0.018 0.000 1.407 188 I HN 0.300 nan 8.210 nan 0.000 0.501 189 V N 5.496 125.407 119.914 -0.005 0.000 2.555 189 V HA 0.888 5.010 4.120 0.003 0.000 0.302 189 V C 0.377 176.465 176.094 -0.011 0.000 1.038 189 V CA -0.365 61.928 62.300 -0.011 0.000 0.887 189 V CB 1.421 33.231 31.823 -0.023 0.000 0.991 189 V HN 0.963 nan 8.190 nan 0.000 0.434 190 G N 2.971 111.768 108.800 -0.006 0.000 2.645 190 G HA2 0.434 4.395 3.960 0.003 0.000 0.292 190 G HA3 0.434 4.395 3.960 0.003 0.000 0.292 190 G C -1.642 173.259 174.900 0.002 0.000 1.415 190 G CA -0.785 44.313 45.100 -0.002 0.000 0.785 190 G HN 0.555 nan 8.290 nan 0.000 0.483 191 N N -0.718 117.991 118.700 0.015 0.000 2.405 191 N HA 0.635 5.377 4.740 0.003 0.000 0.299 191 N C -0.520 175.003 175.510 0.022 0.000 1.075 191 N CA -0.512 52.550 53.050 0.020 0.000 0.884 191 N CB 2.636 41.144 38.487 0.034 0.000 1.194 191 N HN 0.567 nan 8.380 nan 0.000 0.491 192 V N -0.987 118.929 119.914 0.004 0.000 3.102 192 V HA 0.620 4.742 4.120 0.003 0.000 0.312 192 V C 0.410 176.501 176.094 -0.005 0.000 1.135 192 V CA -0.691 61.606 62.300 -0.005 0.000 1.022 192 V CB 1.525 33.308 31.823 -0.067 0.000 1.056 192 V HN 0.495 nan 8.190 nan 0.000 0.436 193 V N -1.889 118.024 119.914 -0.001 0.000 3.392 193 V HA 0.414 4.535 4.120 0.003 0.000 0.294 193 V C 0.502 176.584 176.094 -0.021 0.000 1.561 193 V CA 0.717 63.010 62.300 -0.011 0.000 1.056 193 V CB -0.400 31.424 31.823 0.002 0.000 0.882 193 V HN 1.240 nan 8.190 nan 0.000 0.440 194 T N -1.671 112.862 114.554 -0.035 0.000 2.932 194 T HA 0.523 4.874 4.350 0.003 0.000 0.289 194 T C 0.801 175.456 174.700 -0.075 0.000 1.039 194 T CA 0.210 62.286 62.100 -0.040 0.000 1.024 194 T CB 2.255 71.117 68.868 -0.010 0.000 1.090 194 T HN 0.342 nan 8.240 nan 0.000 0.496 195 E N 1.159 121.329 120.200 -0.051 0.000 2.208 195 E HA -0.144 4.208 4.350 0.003 0.000 0.193 195 E C 1.187 177.745 176.600 -0.070 0.000 0.988 195 E CA 1.005 57.376 56.400 -0.049 0.000 0.828 195 E CB -0.283 29.406 29.700 -0.019 0.000 0.763 195 E HN 0.775 nan 8.360 nan 0.000 0.478 196 E N 1.705 121.862 120.200 -0.071 0.000 2.106 196 E HA -0.047 4.305 4.350 0.003 0.000 0.192 196 E C 2.072 178.499 176.600 -0.289 0.000 0.984 196 E CA 1.573 57.929 56.400 -0.074 0.000 0.806 196 E CB -0.321 29.405 29.700 0.043 0.000 0.750 196 E HN 0.412 nan 8.360 nan 0.000 0.458 197 A N 0.590 123.080 122.820 -0.551 0.000 1.855 197 A HA -0.207 4.115 4.320 0.003 0.000 0.215 197 A C 2.456 179.770 177.584 -0.450 0.000 1.191 197 A CA 2.348 53.783 52.037 -1.004 0.000 0.613 197 A CB -1.352 17.232 19.000 -0.693 0.000 0.829 197 A HN 0.423 nan 8.150 nan 0.000 0.442 198 T N -1.391 113.009 114.554 -0.257 0.000 2.746 198 T HA -0.212 4.140 4.350 0.003 0.000 0.267 198 T C 1.896 176.492 174.700 -0.173 0.000 1.039 198 T CA 1.764 63.764 62.100 -0.166 0.000 1.142 198 T CB -0.338 68.470 68.868 -0.101 0.000 0.866 198 T HN 0.504 nan 8.240 nan 0.000 0.444 199 K N 1.223 121.532 120.400 -0.152 0.000 2.063 199 K HA -0.156 4.165 4.320 0.003 0.000 0.208 199 K C 2.503 178.991 176.600 -0.186 0.000 1.048 199 K CA 1.755 57.944 56.287 -0.162 0.000 0.928 199 K CB -0.200 32.269 32.500 -0.052 0.000 0.713 199 K HN 0.584 nan 8.250 nan 0.000 0.442 200 E N 0.205 120.326 120.200 -0.131 0.000 2.150 200 E HA -0.140 4.212 4.350 0.003 0.000 0.193 200 E C 1.927 178.476 176.600 -0.085 0.000 0.985 200 E CA 0.811 57.171 56.400 -0.066 0.000 0.814 200 E CB 0.052 29.791 29.700 0.066 0.000 0.752 200 E HN 0.312 nan 8.360 nan 0.000 0.466 201 L N 0.285 121.437 121.223 -0.118 0.000 2.072 201 L HA -0.125 4.216 4.340 0.003 0.000 0.205 201 L C 2.458 179.248 176.870 -0.132 0.000 1.079 201 L CA 0.758 55.538 54.840 -0.101 0.000 0.752 201 L CB -0.321 41.679 42.059 -0.099 0.000 0.906 201 L HN 0.217 nan 8.230 nan 0.000 0.436 202 I N 0.052 120.500 120.570 -0.204 0.000 2.163 202 I HA -0.313 3.859 4.170 0.003 0.000 0.243 202 I C 2.415 178.364 176.117 -0.279 0.000 1.085 202 I CA 1.511 62.641 61.300 -0.282 0.000 1.347 202 I CB -0.220 37.479 38.000 -0.503 0.000 1.044 202 I HN 0.274 nan 8.210 nan 0.000 0.408 203 E N 0.419 120.450 120.200 -0.282 0.000 2.204 203 E HA -0.164 4.188 4.350 0.003 0.000 0.195 203 E C 1.231 177.768 176.600 -0.104 0.000 0.990 203 E CA 0.758 57.044 56.400 -0.190 0.000 0.821 203 E CB -0.065 29.548 29.700 -0.146 0.000 0.750 203 E HN 0.477 nan 8.360 nan 0.000 0.477 204 N N -0.496 118.151 118.700 -0.090 0.000 2.270 204 N HA 0.037 4.779 4.740 0.003 0.000 0.198 204 N C 0.485 175.965 175.510 -0.049 0.000 1.117 204 N CA 0.779 53.796 53.050 -0.055 0.000 0.845 204 N CB 1.569 40.032 38.487 -0.040 0.000 0.980 204 N HN 0.225 nan 8.380 nan 0.000 0.486 205 G N 0.185 108.946 108.800 -0.064 0.000 2.141 205 G HA2 -0.169 3.793 3.960 0.003 0.000 0.164 205 G HA3 -0.169 3.793 3.960 0.003 0.000 0.164 205 G C 0.038 174.913 174.900 -0.042 0.000 1.009 205 G CA -0.119 44.954 45.100 -0.046 0.000 0.677 205 G HN 0.466 nan 8.290 nan 0.000 0.508 206 A N 0.317 123.101 122.820 -0.060 0.000 2.404 206 A HA 0.569 4.891 4.320 0.003 0.000 0.273 206 A C 1.046 178.611 177.584 -0.033 0.000 1.144 206 A CA 0.497 52.506 52.037 -0.046 0.000 0.806 206 A CB 0.302 19.266 19.000 -0.060 0.000 1.080 206 A HN 0.231 nan 8.150 nan 0.000 0.509 207 D N 1.940 122.333 120.400 -0.012 0.000 2.349 207 D HA 0.180 4.821 4.640 0.003 0.000 0.215 207 D C 0.763 177.072 176.300 0.015 0.000 1.016 207 D CA 1.345 55.348 54.000 0.005 0.000 0.870 207 D CB 0.591 41.398 40.800 0.011 0.000 0.917 207 D HN 0.703 nan 8.370 nan 0.000 0.524 208 G N 0.348 109.152 108.800 0.007 0.000 2.732 208 G HA2 0.491 4.452 3.960 0.003 0.000 0.296 208 G HA3 0.491 4.452 3.960 0.003 0.000 0.296 208 G C -1.714 173.187 174.900 0.002 0.000 1.448 208 G CA -0.601 44.508 45.100 0.016 0.000 0.911 208 G HN -0.061 nan 8.290 nan 0.000 0.528 209 I N 0.911 121.483 120.570 0.003 0.000 2.389 209 I HA 0.406 4.578 4.170 0.003 0.000 0.288 209 I C 0.134 176.253 176.117 0.003 0.000 0.999 209 I CA -0.613 60.680 61.300 -0.011 0.000 1.129 209 I CB 2.092 40.073 38.000 -0.031 0.000 1.288 209 I HN 0.396 nan 8.210 nan 0.000 0.444 210 K N 5.612 126.014 120.400 0.004 0.000 2.248 210 K HA 0.626 4.947 4.320 0.003 0.000 0.281 210 K C -1.286 175.320 176.600 0.010 0.000 1.054 210 K CA -0.394 55.903 56.287 0.016 0.000 0.903 210 K CB 0.895 33.408 32.500 0.022 0.000 1.077 210 K HN 0.396 nan 8.250 nan 0.000 0.474 211 V N 3.249 123.172 119.914 0.015 0.000 2.398 211 V HA 0.751 4.873 4.120 0.003 0.000 0.286 211 V C 0.064 176.167 176.094 0.015 0.000 1.026 211 V CA -0.312 61.991 62.300 0.006 0.000 0.868 211 V CB 1.368 33.188 31.823 -0.006 0.000 0.982 211 V HN 0.966 nan 8.190 nan 0.000 0.443 212 G N 5.472 114.279 108.800 0.012 0.000 1.968 212 G HA2 0.209 4.171 3.960 0.003 0.000 0.183 212 G HA3 0.209 4.171 3.960 0.003 0.000 0.183 212 G C -1.306 173.607 174.900 0.021 0.000 1.665 212 G CA -0.752 44.357 45.100 0.014 0.000 1.015 212 G HN 0.564 nan 8.290 nan 0.000 0.624 213 I N 2.625 123.204 120.570 0.014 0.000 2.448 213 I HA 0.637 4.809 4.170 0.003 0.000 0.281 213 I C 1.069 177.188 176.117 0.003 0.000 1.027 213 I CA 0.301 61.614 61.300 0.021 0.000 1.111 213 I CB 1.481 39.505 38.000 0.041 0.000 1.236 213 I HN 1.127 nan 8.210 nan 0.000 0.452 214 G N 6.498 115.300 108.800 0.003 0.000 2.612 214 G HA2 -0.127 3.835 3.960 0.003 0.000 0.200 214 G HA3 -0.127 3.835 3.960 0.003 0.000 0.200 214 G C -2.532 172.368 174.900 -0.000 0.000 1.053 214 G CA -0.535 44.562 45.100 -0.005 0.000 0.707 214 G HN 0.437 nan 8.290 nan 0.000 0.497 215 P HA 0.544 nan 4.420 nan 0.000 0.279 215 P C 0.323 177.650 177.300 0.044 0.000 1.276 215 P CA 1.027 64.144 63.100 0.028 0.000 0.801 215 P CB 1.058 32.780 31.700 0.036 0.000 1.127 216 G N -0.354 108.483 108.800 0.062 0.000 3.233 216 G HA2 -0.007 3.955 3.960 0.003 0.000 0.686 216 G HA3 -0.007 3.955 3.960 0.003 0.000 0.686 216 G C 0.729 175.658 174.900 0.048 0.000 1.153 216 G CA 0.023 45.161 45.100 0.062 0.000 0.853 216 G HN 0.552 nan 8.290 nan 0.000 0.582 217 S N 1.558 117.297 115.700 0.066 0.000 2.392 217 S HA -0.231 4.240 4.470 0.003 0.000 0.232 217 S C 2.280 176.894 174.600 0.023 0.000 1.041 217 S CA 2.080 60.314 58.200 0.057 0.000 1.026 217 S CB -0.277 62.984 63.200 0.101 0.000 0.845 217 S HN 1.806 nan 8.310 nan 0.000 0.465 218 I N -0.086 120.480 120.570 -0.007 0.000 3.578 218 I HA 0.326 4.498 4.170 0.003 0.000 0.295 218 I C 0.987 177.059 176.117 -0.075 0.000 1.280 218 I CA -0.663 60.574 61.300 -0.105 0.000 1.347 218 I CB -2.181 35.639 38.000 -0.300 0.000 1.051 218 I HN 0.387 nan 8.210 nan 0.000 0.460 219 C N 3.714 122.994 119.300 -0.033 0.000 2.632 219 C HA 0.455 4.916 4.460 0.003 0.000 0.415 219 C C 1.761 176.738 174.990 -0.022 0.000 1.332 219 C CA 0.751 59.755 59.018 -0.023 0.000 1.874 219 C CB -0.377 27.360 27.740 -0.003 0.000 2.596 219 C HN 0.690 nan 8.230 nan 0.000 0.590 220 T N 0.948 115.488 114.554 -0.023 0.000 3.231 220 T HA 0.096 4.447 4.350 0.003 0.000 0.292 220 T C 1.053 175.743 174.700 -0.017 0.000 1.001 220 T CA 0.255 62.343 62.100 -0.020 0.000 0.920 220 T CB -0.172 68.682 68.868 -0.023 0.000 1.140 220 T HN 0.664 nan 8.240 nan 0.000 0.525 221 T N 3.134 117.679 114.554 -0.015 0.000 2.699 221 T HA -0.159 4.193 4.350 0.003 0.000 0.268 221 T C 2.026 176.716 174.700 -0.017 0.000 1.036 221 T CA 1.961 64.052 62.100 -0.014 0.000 1.147 221 T CB -0.242 68.620 68.868 -0.009 0.000 0.862 221 T HN 0.731 nan 8.240 nan 0.000 0.446 222 R N 0.413 120.905 120.500 -0.015 0.000 2.235 222 R HA 0.092 4.434 4.340 0.003 0.000 0.213 222 R C 1.828 178.120 176.300 -0.014 0.000 1.059 222 R CA 0.801 56.891 56.100 -0.015 0.000 0.997 222 R CB -0.236 30.055 30.300 -0.014 0.000 0.884 222 R HN 0.280 nan 8.270 nan 0.000 0.462 223 I N 1.414 121.976 120.570 -0.014 0.000 2.429 223 I HA -0.098 4.074 4.170 0.003 0.000 0.247 223 I C 2.438 178.547 176.117 -0.014 0.000 1.099 223 I CA 0.859 62.152 61.300 -0.013 0.000 1.422 223 I CB -0.414 37.579 38.000 -0.012 0.000 1.112 223 I HN 0.202 nan 8.210 nan 0.000 0.430 224 V N -1.006 118.899 119.914 -0.015 0.000 2.788 224 V HA 0.231 4.353 4.120 0.003 0.000 0.251 224 V C 1.967 178.050 176.094 -0.018 0.000 1.068 224 V CA 1.273 63.563 62.300 -0.016 0.000 1.090 224 V CB -0.508 31.306 31.823 -0.016 0.000 0.710 224 V HN 0.242 nan 8.190 nan 0.000 0.467 225 A N -0.534 122.273 122.820 -0.021 0.000 2.358 225 A HA 0.575 4.897 4.320 0.003 0.000 0.223 225 A C 1.917 179.485 177.584 -0.028 0.000 1.218 225 A CA 0.758 52.779 52.037 -0.027 0.000 0.942 225 A CB 0.105 19.085 19.000 -0.033 0.000 1.005 225 A HN 1.684 nan 8.150 nan 0.000 0.514 226 G N -0.480 108.306 108.800 -0.023 0.000 2.198 226 G HA2 -0.155 3.807 3.960 0.003 0.000 0.260 226 G HA3 -0.155 3.807 3.960 0.003 0.000 0.260 226 G C -0.000 174.884 174.900 -0.026 0.000 1.025 226 G CA 0.458 45.544 45.100 -0.022 0.000 0.769 226 G HN 0.958 nan 8.290 nan 0.000 0.507 227 V N -0.394 119.502 119.914 -0.029 0.000 2.555 227 V HA 0.983 5.105 4.120 0.003 0.000 0.302 227 V C 0.657 176.736 176.094 -0.025 0.000 1.038 227 V CA 0.354 62.633 62.300 -0.034 0.000 0.887 227 V CB 1.696 33.487 31.823 -0.053 0.000 0.991 227 V HN 1.691 nan 8.190 nan 0.000 0.434 228 G N 2.661 111.448 108.800 -0.022 0.000 2.358 228 G HA2 0.430 4.392 3.960 0.003 0.000 0.303 228 G HA3 0.430 4.392 3.960 0.003 0.000 0.303 228 G C -2.091 172.797 174.900 -0.021 0.000 1.537 228 G CA -0.497 44.592 45.100 -0.018 0.000 0.928 228 G HN 0.630 nan 8.290 nan 0.000 0.656 229 V N 1.599 121.497 119.914 -0.026 0.000 2.531 229 V HA 0.579 4.700 4.120 0.003 0.000 0.301 229 V C -2.107 173.949 176.094 -0.063 0.000 1.034 229 V CA -1.472 60.805 62.300 -0.038 0.000 0.865 229 V CB 2.245 34.049 31.823 -0.032 0.000 0.995 229 V HN 0.672 nan 8.190 nan 0.000 0.424 230 P HA 0.063 nan 4.420 nan 0.000 0.266 230 P C 0.456 177.641 177.300 -0.190 0.000 1.195 230 P CA 0.098 63.124 63.100 -0.123 0.000 0.768 230 P CB 0.690 32.324 31.700 -0.109 0.000 0.838 231 Q N 2.881 122.500 119.800 -0.302 0.000 2.096 231 Q HA -0.156 4.186 4.340 0.003 0.000 0.204 231 Q C 1.626 177.378 176.000 -0.414 0.000 0.982 231 Q CA 1.882 57.448 55.803 -0.396 0.000 0.850 231 Q CB -0.580 27.790 28.738 -0.613 0.000 0.901 231 Q HN 0.374 nan 8.270 nan 0.000 0.422 232 I N -0.099 120.176 120.570 -0.492 0.000 2.142 232 I HA -0.247 3.924 4.170 0.003 0.000 0.240 232 I C 1.975 177.974 176.117 -0.195 0.000 1.078 232 I CA 1.794 62.886 61.300 -0.347 0.000 1.343 232 I CB -1.559 36.219 38.000 -0.371 0.000 1.046 232 I HN 0.257 nan 8.210 nan 0.000 0.405 233 T N 1.471 115.931 114.554 -0.157 0.000 2.720 233 T HA -0.137 4.214 4.350 0.003 0.000 0.268 233 T C 2.078 176.733 174.700 -0.076 0.000 1.037 233 T CA 1.512 63.561 62.100 -0.084 0.000 1.144 233 T CB -0.387 68.444 68.868 -0.063 0.000 0.864 233 T HN 0.451 nan 8.240 nan 0.000 0.444 234 A N 1.403 124.165 122.820 -0.096 0.000 1.865 234 A HA -0.096 4.225 4.320 0.003 0.000 0.217 234 A C 2.297 179.841 177.584 -0.066 0.000 1.191 234 A CA 1.586 53.579 52.037 -0.074 0.000 0.623 234 A CB -0.899 18.054 19.000 -0.078 0.000 0.826 234 A HN 0.524 nan 8.150 nan 0.000 0.444 235 I N -0.556 119.967 120.570 -0.079 0.000 2.179 235 I HA -0.276 3.896 4.170 0.003 0.000 0.242 235 I C 2.540 178.619 176.117 -0.064 0.000 1.088 235 I CA 1.684 62.948 61.300 -0.060 0.000 1.357 235 I CB -0.576 37.398 38.000 -0.043 0.000 1.051 235 I HN 0.425 nan 8.210 nan 0.000 0.409 236 E N 1.072 121.237 120.200 -0.059 0.000 2.065 236 E HA -0.290 4.062 4.350 0.003 0.000 0.201 236 E C 2.220 178.793 176.600 -0.044 0.000 1.016 236 E CA 1.619 57.994 56.400 -0.041 0.000 0.818 236 E CB -0.119 29.577 29.700 -0.006 0.000 0.749 236 E HN 0.476 nan 8.360 nan 0.000 0.453 237 K N 0.002 120.379 120.400 -0.038 0.000 2.057 237 K HA -0.097 4.225 4.320 0.003 0.000 0.206 237 K C 2.333 178.909 176.600 -0.040 0.000 1.050 237 K CA 1.262 57.529 56.287 -0.033 0.000 0.935 237 K CB -0.161 32.322 32.500 -0.027 0.000 0.715 237 K HN 0.216 nan 8.250 nan 0.000 0.439 238 C N 0.332 119.603 119.300 -0.048 0.000 2.450 238 C HA -0.025 4.437 4.460 0.003 0.000 0.279 238 C C 3.046 178.002 174.990 -0.057 0.000 1.335 238 C CA 0.723 59.711 59.018 -0.051 0.000 1.749 238 C CB -0.562 27.147 27.740 -0.051 0.000 1.963 238 C HN 0.535 nan 8.230 nan 0.000 0.501 239 S N 1.528 117.179 115.700 -0.082 0.000 2.406 239 S HA -0.130 4.341 4.470 0.003 0.000 0.228 239 S C 2.097 176.624 174.600 -0.121 0.000 1.020 239 S CA 1.941 60.060 58.200 -0.135 0.000 0.965 239 S CB -0.339 62.741 63.200 -0.201 0.000 0.798 239 S HN 0.779 nan 8.310 nan 0.000 0.488 240 S N 0.532 116.183 115.700 -0.081 0.000 2.399 240 S HA -0.032 4.440 4.470 0.003 0.000 0.231 240 S C 1.743 176.328 174.600 -0.027 0.000 1.022 240 S CA 1.231 59.395 58.200 -0.060 0.000 0.983 240 S CB -0.649 62.527 63.200 -0.040 0.000 0.803 240 S HN 0.369 nan 8.310 nan 0.000 0.480 241 V N 2.102 122.020 119.914 0.007 0.000 2.331 241 V HA 0.126 4.248 4.120 0.003 0.000 0.242 241 V C 3.128 179.325 176.094 0.172 0.000 1.034 241 V CA 1.300 63.656 62.300 0.093 0.000 1.027 241 V CB -1.362 30.511 31.823 0.084 0.000 0.667 241 V HN 0.617 nan 8.190 nan 0.000 0.457 242 A N 0.991 123.863 122.820 0.087 0.000 1.972 242 A HA -0.200 4.121 4.320 0.003 0.000 0.219 242 A C 2.505 180.143 177.584 0.090 0.000 1.169 242 A CA 2.211 54.311 52.037 0.105 0.000 0.635 242 A CB -0.708 18.301 19.000 0.013 0.000 0.810 242 A HN 0.679 nan 8.150 nan 0.000 0.446 243 S N -0.006 115.682 115.700 -0.019 0.000 2.423 243 S HA -0.142 4.330 4.470 0.003 0.000 0.231 243 S C 1.739 176.314 174.600 -0.041 0.000 1.014 243 S CA 1.292 59.454 58.200 -0.063 0.000 0.965 243 S CB -0.348 62.752 63.200 -0.168 0.000 0.785 243 S HN 0.625 nan 8.310 nan 0.000 0.495 244 K N 0.279 120.630 120.400 -0.081 0.000 2.147 244 K HA 0.018 4.339 4.320 0.003 0.000 0.205 244 K C 0.915 177.295 176.600 -0.367 0.000 1.049 244 K CA 1.422 57.550 56.287 -0.266 0.000 0.936 244 K CB -0.307 31.928 32.500 -0.442 0.000 0.722 244 K HN 0.503 nan 8.250 nan 0.000 0.446 245 F N -0.292 119.650 119.950 -0.013 0.000 2.695 245 F HA 0.233 4.762 4.527 0.002 0.000 0.303 245 F C 1.237 177.042 175.800 0.009 0.000 1.091 245 F CA 0.101 58.099 58.000 -0.003 0.000 1.300 245 F CB 0.682 39.677 39.000 -0.008 0.000 1.071 245 F HN 0.101 nan 8.300 nan 0.000 0.578 246 G N 1.391 110.275 108.800 0.140 0.000 2.198 246 G HA2 -0.273 3.689 3.960 0.003 0.000 0.260 246 G HA3 -0.273 3.689 3.960 0.003 0.000 0.260 246 G C 0.031 175.006 174.900 0.126 0.000 1.025 246 G CA -0.175 44.996 45.100 0.118 0.000 0.769 246 G HN 0.174 nan 8.290 nan 0.000 0.507 247 I N 1.831 122.479 120.570 0.130 0.000 2.304 247 I HA 0.288 4.460 4.170 0.003 0.000 0.291 247 I C -1.599 174.566 176.117 0.081 0.000 1.018 247 I CA -2.979 58.377 61.300 0.094 0.000 1.260 247 I CB 0.844 38.884 38.000 0.067 0.000 1.390 247 I HN -0.059 nan 8.210 nan 0.000 0.475 248 P HA 0.173 nan 4.420 nan 0.000 0.269 248 P C -0.548 176.798 177.300 0.077 0.000 1.209 248 P CA -0.162 63.010 63.100 0.120 0.000 0.776 248 P CB 1.243 33.021 31.700 0.130 0.000 0.876 249 I N 3.830 124.448 120.570 0.080 0.000 2.321 249 I HA 0.246 4.417 4.170 0.003 0.000 0.291 249 I C 0.558 176.722 176.117 0.078 0.000 0.998 249 I CA -0.809 60.521 61.300 0.049 0.000 1.227 249 I CB 0.864 38.869 38.000 0.007 0.000 1.368 249 I HN 0.211 nan 8.210 nan 0.000 0.466 250 I N 5.675 126.281 120.570 0.060 0.000 2.304 250 I HA 0.303 4.474 4.170 0.003 0.000 0.291 250 I C 0.699 176.854 176.117 0.064 0.000 1.018 250 I CA -0.029 61.310 61.300 0.066 0.000 1.260 250 I CB 1.342 39.373 38.000 0.053 0.000 1.390 250 I HN 0.598 nan 8.210 nan 0.000 0.475 251 A N 4.741 127.612 122.820 0.084 0.000 2.310 251 A HA 0.464 4.786 4.320 0.003 0.000 0.300 251 A C -0.495 177.148 177.584 0.099 0.000 1.269 251 A CA -0.302 51.794 52.037 0.098 0.000 0.909 251 A CB -0.014 19.075 19.000 0.148 0.000 1.144 251 A HN 0.630 nan 8.150 nan 0.000 0.540 252 D N 2.128 122.578 120.400 0.084 0.000 2.344 252 D HA 0.539 5.181 4.640 0.003 0.000 0.239 252 D C 0.316 176.670 176.300 0.089 0.000 1.064 252 D CA 1.141 55.187 54.000 0.077 0.000 0.829 252 D CB 1.169 42.003 40.800 0.057 0.000 1.129 252 D HN 1.303 nan 8.370 nan 0.000 0.506 253 G N 1.782 110.641 108.800 0.097 0.000 2.767 253 G HA2 0.400 4.362 3.960 0.003 0.000 0.686 253 G HA3 0.400 4.362 3.960 0.003 0.000 0.686 253 G C 0.695 175.697 174.900 0.169 0.000 1.213 253 G CA 0.053 45.215 45.100 0.104 0.000 0.803 253 G HN 1.514 nan 8.290 nan 0.000 0.603 254 G N -0.329 108.563 108.800 0.154 0.000 2.184 254 G HA2 -0.052 3.910 3.960 0.003 0.000 0.206 254 G HA3 -0.052 3.910 3.960 0.003 0.000 0.206 254 G C 0.408 175.411 174.900 0.171 0.000 0.995 254 G CA 0.293 45.540 45.100 0.244 0.000 0.651 254 G HN 1.611 nan 8.290 nan 0.000 0.511 255 I N 1.361 121.922 120.570 -0.014 0.000 2.379 255 I HA 0.521 4.693 4.170 0.003 0.000 0.290 255 I C 1.485 177.461 176.117 -0.235 0.000 1.063 255 I CA 0.900 62.058 61.300 -0.237 0.000 1.351 255 I CB 0.521 38.397 38.000 -0.206 0.000 1.410 255 I HN 0.375 nan 8.210 nan 0.000 0.505 256 R N 5.616 125.902 120.500 -0.356 0.000 2.287 256 R HA 0.249 4.591 4.340 0.003 0.000 0.197 256 R C 0.015 175.845 176.300 -0.783 0.000 0.900 256 R CA 0.511 56.252 56.100 -0.597 0.000 1.052 256 R CB 0.041 29.868 30.300 -0.788 0.000 1.117 256 R HN 0.638 nan 8.270 nan 0.000 0.568 257 Y N -1.201 119.019 120.300 -0.133 0.000 2.609 257 Y HA 0.303 4.854 4.550 0.001 0.000 0.342 257 Y C 1.693 177.509 175.900 -0.139 0.000 1.058 257 Y CA -0.600 57.431 58.100 -0.115 0.000 1.055 257 Y CB 2.391 40.795 38.460 -0.093 0.000 1.292 257 Y HN 0.037 nan 8.280 nan 0.000 0.476 258 S N -0.794 114.950 115.700 0.072 0.000 2.419 258 S HA -0.145 4.327 4.470 0.003 0.000 0.233 258 S C 1.810 176.392 174.600 -0.030 0.000 1.016 258 S CA 1.200 59.396 58.200 -0.007 0.000 0.974 258 S CB -0.835 62.361 63.200 -0.006 0.000 0.786 258 S HN 1.009 nan 8.310 nan 0.000 0.492 259 G N 1.512 110.305 108.800 -0.011 0.000 2.484 259 G HA2 -0.090 3.872 3.960 0.003 0.000 0.218 259 G HA3 -0.090 3.872 3.960 0.003 0.000 0.218 259 G C 1.036 175.885 174.900 -0.086 0.000 1.130 259 G CA 0.728 45.804 45.100 -0.039 0.000 0.784 259 G HN 0.492 nan 8.290 nan 0.000 0.543 260 D N 0.735 121.029 120.400 -0.177 0.000 2.183 260 D HA -0.032 4.610 4.640 0.003 0.000 0.203 260 D C 2.524 178.575 176.300 -0.415 0.000 0.969 260 D CA 0.272 53.981 54.000 -0.485 0.000 0.842 260 D CB -0.021 40.284 40.800 -0.825 0.000 0.957 260 D HN 0.373 nan 8.370 nan 0.000 0.484 261 I N 1.263 121.695 120.570 -0.230 0.000 2.163 261 I HA -0.184 3.987 4.170 0.003 0.000 0.243 261 I C 2.619 178.718 176.117 -0.031 0.000 1.085 261 I CA 1.480 62.713 61.300 -0.111 0.000 1.347 261 I CB -0.572 37.383 38.000 -0.075 0.000 1.044 261 I HN 0.008 nan 8.210 nan 0.000 0.408 262 G N 0.873 109.658 108.800 -0.026 0.000 2.440 262 G HA2 -0.241 3.721 3.960 0.003 0.000 0.218 262 G HA3 -0.241 3.721 3.960 0.003 0.000 0.218 262 G C 1.739 176.677 174.900 0.063 0.000 1.154 262 G CA 0.732 45.845 45.100 0.020 0.000 0.767 262 G HN 0.329 nan 8.290 nan 0.000 0.552 263 K N 0.543 120.976 120.400 0.054 0.000 2.026 263 K HA 0.069 4.391 4.320 0.003 0.000 0.208 263 K C 2.987 179.707 176.600 0.199 0.000 1.048 263 K CA 1.012 57.373 56.287 0.123 0.000 0.929 263 K CB -0.255 32.347 32.500 0.170 0.000 0.713 263 K HN 0.259 nan 8.250 nan 0.000 0.439 264 A N 1.498 124.478 122.820 0.265 0.000 1.883 264 A HA -0.160 4.162 4.320 0.003 0.000 0.217 264 A C 2.162 179.874 177.584 0.214 0.000 1.186 264 A CA 1.412 53.629 52.037 0.300 0.000 0.624 264 A CB -0.756 18.431 19.000 0.313 0.000 0.822 264 A HN 0.158 nan 8.150 nan 0.000 0.444 265 L N -0.866 120.478 121.223 0.202 0.000 2.056 265 L HA -0.165 4.177 4.340 0.003 0.000 0.207 265 L C 3.084 180.189 176.870 0.390 0.000 1.078 265 L CA 1.053 56.061 54.840 0.281 0.000 0.749 265 L CB -0.648 41.512 42.059 0.168 0.000 0.901 265 L HN 0.425 nan 8.230 nan 0.000 0.433 266 A N -0.654 122.326 122.820 0.268 0.000 1.978 266 A HA -0.151 4.170 4.320 0.003 0.000 0.220 266 A C 2.285 180.040 177.584 0.285 0.000 1.170 266 A CA 1.650 53.860 52.037 0.287 0.000 0.636 266 A CB -0.704 18.412 19.000 0.193 0.000 0.810 266 A HN 0.224 nan 8.150 nan 0.000 0.448 267 V N -1.588 118.440 119.914 0.190 0.000 3.306 267 V HA 0.288 4.410 4.120 0.003 0.000 0.264 267 V C 1.609 177.690 176.094 -0.021 0.000 1.149 267 V CA 1.533 63.893 62.300 0.100 0.000 1.143 267 V CB 0.300 32.144 31.823 0.035 0.000 0.767 267 V HN 0.959 nan 8.190 nan 0.000 0.476 268 G N -1.204 107.552 108.800 -0.073 0.000 2.870 268 G HA2 0.049 4.011 3.960 0.003 0.000 0.216 268 G HA3 0.049 4.011 3.960 0.003 0.000 0.216 268 G C 0.247 174.954 174.900 -0.321 0.000 0.973 268 G CA 0.013 44.818 45.100 -0.492 0.000 0.807 268 G HN 0.753 nan 8.290 nan 0.000 0.573 269 A N 0.489 123.373 122.820 0.107 0.000 2.322 269 A HA 0.794 5.116 4.320 0.003 0.000 0.269 269 A C 1.364 179.245 177.584 0.495 0.000 1.094 269 A CA 0.985 53.148 52.037 0.209 0.000 0.807 269 A CB 0.934 20.037 19.000 0.171 0.000 1.047 269 A HN 0.622 nan 8.150 nan 0.000 0.487 270 S N -0.450 115.485 115.700 0.392 0.000 2.475 270 S HA 0.156 4.628 4.470 0.003 0.000 0.224 270 S C 0.747 175.456 174.600 0.181 0.000 1.042 270 S CA 0.733 59.158 58.200 0.375 0.000 0.935 270 S CB -0.102 63.290 63.200 0.319 0.000 0.801 270 S HN 1.154 nan 8.310 nan 0.000 0.509 271 S N -0.223 115.564 115.700 0.145 0.000 2.638 271 S HA 0.745 5.217 4.470 0.003 0.000 0.274 271 S C -1.233 173.418 174.600 0.085 0.000 1.157 271 S CA -0.781 57.474 58.200 0.090 0.000 0.826 271 S CB 1.858 65.098 63.200 0.066 0.000 1.139 271 S HN -0.067 nan 8.310 nan 0.000 0.474 272 V N 1.876 121.825 119.914 0.060 0.000 2.540 272 V HA 0.530 4.652 4.120 0.003 0.000 0.302 272 V C -0.562 175.555 176.094 0.039 0.000 1.035 272 V CA -0.592 61.740 62.300 0.054 0.000 0.873 272 V CB 1.713 33.555 31.823 0.032 0.000 0.992 272 V HN 0.982 nan 8.190 nan 0.000 0.428 273 M N 7.257 126.885 119.600 0.047 0.000 2.113 273 M HA 0.644 5.126 4.480 0.003 0.000 0.352 273 M C -0.863 175.456 176.300 0.031 0.000 1.170 273 M CA -0.386 54.937 55.300 0.039 0.000 1.053 273 M CB 0.625 33.254 32.600 0.048 0.000 1.601 273 M HN 0.731 nan 8.290 nan 0.000 0.459 274 I N 1.251 121.828 120.570 0.012 0.000 2.603 274 I HA 0.861 5.033 4.170 0.003 0.000 0.300 274 I C 0.076 176.188 176.117 -0.008 0.000 1.017 274 I CA -0.639 60.655 61.300 -0.009 0.000 1.098 274 I CB 2.085 40.059 38.000 -0.043 0.000 1.279 274 I HN 0.735 nan 8.210 nan 0.000 0.437 275 G N 2.056 110.846 108.800 -0.018 0.000 2.754 275 G HA2 -0.027 3.934 3.960 0.003 0.000 0.205 275 G HA3 -0.027 3.934 3.960 0.003 0.000 0.205 275 G C 1.222 175.957 174.900 -0.275 0.000 1.213 275 G CA 0.735 45.821 45.100 -0.023 0.000 0.616 275 G HN 0.690 nan 8.290 nan 0.000 0.900 276 S N 0.977 116.495 115.700 -0.302 0.000 2.382 276 S HA 0.002 4.473 4.470 0.003 0.000 0.228 276 S C 2.305 176.646 174.600 -0.431 0.000 1.027 276 S CA 1.117 58.952 58.200 -0.609 0.000 0.991 276 S CB -0.399 62.685 63.200 -0.193 0.000 0.823 276 S HN 0.279 nan 8.310 nan 0.000 0.469 277 I N 0.998 121.413 120.570 -0.259 0.000 2.394 277 I HA -0.024 4.148 4.170 0.003 0.000 0.251 277 I C 1.890 177.893 176.117 -0.190 0.000 1.136 277 I CA 1.052 62.234 61.300 -0.197 0.000 1.425 277 I CB -0.262 37.651 38.000 -0.145 0.000 1.079 277 I HN 0.266 nan 8.210 nan 0.000 0.425 278 L N 0.027 121.134 121.223 -0.194 0.000 2.607 278 L HA 0.205 4.546 4.340 0.003 0.000 0.228 278 L C 2.563 179.328 176.870 -0.174 0.000 1.123 278 L CA 0.079 54.828 54.840 -0.152 0.000 0.890 278 L CB -0.323 41.677 42.059 -0.099 0.000 1.103 278 L HN 0.120 nan 8.230 nan 0.000 0.468 279 A N 0.723 123.366 122.820 -0.296 0.000 1.902 279 A HA -0.112 4.210 4.320 0.003 0.000 0.217 279 A C 2.241 179.745 177.584 -0.132 0.000 1.181 279 A CA 1.830 53.684 52.037 -0.305 0.000 0.623 279 A CB -0.911 17.615 19.000 -0.789 0.000 0.818 279 A HN 0.402 nan 8.150 nan 0.000 0.443 280 G N -0.634 108.082 108.800 -0.140 0.000 2.920 280 G HA2 0.240 4.202 3.960 0.003 0.000 0.208 280 G HA3 0.240 4.202 3.960 0.003 0.000 0.208 280 G C 0.904 175.757 174.900 -0.078 0.000 1.159 280 G CA 0.894 45.959 45.100 -0.058 0.000 0.784 280 G HN 0.701 nan 8.290 nan 0.000 0.535 281 T N -1.984 112.498 114.554 -0.120 0.000 2.813 281 T HA 0.226 4.578 4.350 0.003 0.000 0.297 281 T C 1.202 175.910 174.700 0.013 0.000 1.036 281 T CA 0.173 62.180 62.100 -0.155 0.000 1.044 281 T CB 1.715 70.507 68.868 -0.126 0.000 0.993 281 T HN 0.042 nan 8.240 nan 0.000 0.535 282 E N 0.402 120.638 120.200 0.060 0.000 2.110 282 E HA -0.129 4.223 4.350 0.003 0.000 0.193 282 E C 1.829 178.479 176.600 0.083 0.000 0.988 282 E CA 1.404 57.923 56.400 0.199 0.000 0.804 282 E CB -0.322 29.496 29.700 0.196 0.000 0.745 282 E HN 0.796 nan 8.360 nan 0.000 0.458 283 E N 0.087 120.302 120.200 0.026 0.000 2.427 283 E HA 0.022 4.373 4.350 0.003 0.000 0.196 283 E C 0.144 176.733 176.600 -0.017 0.000 1.028 283 E CA 0.530 56.926 56.400 -0.007 0.000 0.864 283 E CB 0.044 29.733 29.700 -0.018 0.000 0.813 283 E HN 0.250 nan 8.360 nan 0.000 0.514 284 S N 1.307 117.010 115.700 0.005 0.000 2.580 284 S HA 0.277 4.749 4.470 0.003 0.000 0.274 284 S C -2.189 172.428 174.600 0.029 0.000 1.329 284 S CA -1.534 56.675 58.200 0.014 0.000 1.036 284 S CB 0.943 64.152 63.200 0.015 0.000 0.919 284 S HN -0.138 nan 8.310 nan 0.000 0.515 285 P HA 0.444 nan 4.420 nan 0.000 0.271 285 P C 0.544 177.883 177.300 0.065 0.000 1.244 285 P CA 0.550 63.677 63.100 0.044 0.000 0.793 285 P CB -0.248 31.490 31.700 0.062 0.000 0.984 286 G N 0.053 108.889 108.800 0.060 0.000 2.719 286 G HA2 -0.059 3.903 3.960 0.003 0.000 0.686 286 G HA3 -0.059 3.903 3.960 0.003 0.000 0.686 286 G C -0.508 174.427 174.900 0.058 0.000 1.201 286 G CA -0.413 44.725 45.100 0.064 0.000 0.768 286 G HN 0.819 nan 8.290 nan 0.000 0.629 287 E N 0.960 121.184 120.200 0.041 0.000 2.345 287 E HA 0.589 4.941 4.350 0.003 0.000 0.259 287 E C 0.097 176.720 176.600 0.038 0.000 1.117 287 E CA -0.655 55.762 56.400 0.027 0.000 0.913 287 E CB 1.292 30.998 29.700 0.009 0.000 1.057 287 E HN 0.544 nan 8.360 nan 0.000 0.432 288 K N 0.569 120.973 120.400 0.007 0.000 2.118 288 K HA 0.223 4.545 4.320 0.003 0.000 0.267 288 K C -0.430 176.174 176.600 0.007 0.000 0.991 288 K CA -0.443 55.840 56.287 -0.007 0.000 0.916 288 K CB 1.268 33.696 32.500 -0.120 0.000 1.041 288 K HN 0.502 nan 8.250 nan 0.000 0.455 289 E N 2.875 123.103 120.200 0.047 0.000 2.275 289 E HA 0.176 4.528 4.350 0.003 0.000 0.270 289 E C -1.604 175.055 176.600 0.097 0.000 0.882 289 E CA -0.677 55.761 56.400 0.063 0.000 0.758 289 E CB 1.362 31.111 29.700 0.082 0.000 1.195 289 E HN 0.311 nan 8.360 nan 0.000 0.419 290 L N 7.429 128.690 121.223 0.065 0.000 2.262 290 L HA 0.455 4.797 4.340 0.003 0.000 0.288 290 L C -0.766 176.165 176.870 0.101 0.000 1.035 290 L CA -0.505 54.386 54.840 0.084 0.000 0.820 290 L CB 0.447 42.524 42.059 0.031 0.000 1.204 290 L HN 0.610 nan 8.230 nan 0.000 0.424 291 I N 3.452 124.125 120.570 0.172 0.000 2.382 291 I HA 0.752 4.924 4.170 0.003 0.000 0.285 291 I C 0.649 176.848 176.117 0.136 0.000 1.007 291 I CA 0.042 61.408 61.300 0.110 0.000 1.142 291 I CB 1.464 39.478 38.000 0.022 0.000 1.289 291 I HN 0.774 nan 8.210 nan 0.000 0.453 292 G N 5.997 114.846 108.800 0.082 0.000 2.559 292 G HA2 -0.351 3.611 3.960 0.003 0.000 0.282 292 G HA3 -0.351 3.611 3.960 0.003 0.000 0.282 292 G C 0.496 175.441 174.900 0.074 0.000 1.177 292 G CA 0.720 45.864 45.100 0.074 0.000 0.960 292 G HN 0.900 nan 8.290 nan 0.000 0.540 293 D N 0.551 121.001 120.400 0.083 0.000 2.259 293 D HA 0.120 4.762 4.640 0.003 0.000 0.216 293 D C 1.592 177.922 176.300 0.050 0.000 0.961 293 D CA 1.951 55.985 54.000 0.057 0.000 0.878 293 D CB -0.795 40.033 40.800 0.046 0.000 1.009 293 D HN 1.103 nan 8.370 nan 0.000 0.490 294 T N -0.735 113.861 114.554 0.071 0.000 2.902 294 T HA 0.560 4.912 4.350 0.003 0.000 0.283 294 T C 0.111 174.798 174.700 -0.022 0.000 1.009 294 T CA -0.922 61.165 62.100 -0.022 0.000 1.051 294 T CB 2.267 71.048 68.868 -0.145 0.000 0.999 294 T HN -0.107 nan 8.240 nan 0.000 0.474 295 V N 2.921 122.787 119.914 -0.080 0.000 2.546 295 V HA 0.342 4.463 4.120 0.003 0.000 0.284 295 V C -0.799 175.226 176.094 -0.115 0.000 1.050 295 V CA -0.538 61.744 62.300 -0.030 0.000 0.981 295 V CB -0.141 31.625 31.823 -0.095 0.000 0.990 295 V HN 0.848 nan 8.190 nan 0.000 0.474 296 Y N 3.183 123.526 120.300 0.072 0.000 2.509 296 Y HA 0.644 5.196 4.550 0.002 0.000 0.341 296 Y C 0.213 176.185 175.900 0.120 0.000 1.038 296 Y CA -0.698 57.463 58.100 0.102 0.000 1.089 296 Y CB 2.022 40.536 38.460 0.090 0.000 1.241 296 Y HN 0.465 nan 8.280 nan 0.000 0.468 297 K N 1.022 121.601 120.400 0.298 0.000 2.426 297 K HA 0.363 4.685 4.320 0.003 0.000 0.251 297 K C -1.940 174.831 176.600 0.285 0.000 0.941 297 K CA -0.947 55.494 56.287 0.256 0.000 0.808 297 K CB 1.608 34.235 32.500 0.212 0.000 1.265 297 K HN 0.621 nan 8.250 nan 0.000 0.432 298 Y N 2.415 122.796 120.300 0.136 0.000 2.359 298 Y HA 0.190 4.742 4.550 0.004 0.000 0.334 298 Y C -1.125 174.891 175.900 0.194 0.000 1.058 298 Y CA 0.154 58.334 58.100 0.133 0.000 1.244 298 Y CB 0.503 39.012 38.460 0.081 0.000 1.187 298 Y HN 0.419 nan 8.280 nan 0.000 0.510 299 Y N 6.653 126.780 120.300 -0.289 0.000 2.350 299 Y HA 0.576 5.127 4.550 0.002 0.000 0.338 299 Y C -0.997 174.729 175.900 -0.290 0.000 0.961 299 Y CA -1.548 56.435 58.100 -0.195 0.000 1.100 299 Y CB 0.915 39.300 38.460 -0.126 0.000 1.179 299 Y HN 0.686 nan 8.280 nan 0.000 0.454 300 R N 3.764 123.987 120.500 -0.460 0.000 2.621 300 R HA 0.644 4.986 4.340 0.003 0.000 0.284 300 R C -0.529 175.506 176.300 -0.441 0.000 0.998 300 R CA -0.756 55.113 56.100 -0.384 0.000 0.895 300 R CB 1.373 31.639 30.300 -0.057 0.000 1.195 300 R HN 0.932 nan 8.270 nan 0.000 0.450 301 G N 2.577 111.156 108.800 -0.367 0.000 2.569 301 G HA2 0.126 4.087 3.960 0.003 0.000 0.249 301 G HA3 0.126 4.087 3.960 0.003 0.000 0.249 301 G C 0.820 175.642 174.900 -0.129 0.000 1.216 301 G CA -0.575 44.377 45.100 -0.246 0.000 0.845 301 G HN 0.545 nan 8.290 nan 0.000 0.568 302 M N 1.573 121.124 119.600 -0.081 0.000 2.349 302 M HA 0.040 4.522 4.480 0.003 0.000 0.266 302 M C 2.322 178.607 176.300 -0.026 0.000 1.076 302 M CA 0.996 56.272 55.300 -0.040 0.000 1.126 302 M CB -0.616 31.977 32.600 -0.011 0.000 1.392 302 M HN 0.585 nan 8.290 nan 0.000 0.440 303 G N -0.190 108.592 108.800 -0.031 0.000 3.383 303 G HA2 0.112 4.074 3.960 0.003 0.000 0.251 303 G HA3 0.112 4.074 3.960 0.003 0.000 0.251 303 G C 0.432 175.315 174.900 -0.029 0.000 1.203 303 G CA -0.065 45.022 45.100 -0.021 0.000 0.852 303 G HN 0.376 nan 8.290 nan 0.000 0.531 304 S N -0.982 114.695 115.700 -0.038 0.000 2.632 304 S HA 0.262 4.734 4.470 0.003 0.000 0.271 304 S C 1.811 176.402 174.600 -0.014 0.000 1.260 304 S CA -0.660 57.519 58.200 -0.036 0.000 1.010 304 S CB 1.371 64.538 63.200 -0.054 0.000 0.965 304 S HN -0.008 nan 8.310 nan 0.000 0.534 305 V N 4.038 123.948 119.914 -0.007 0.000 2.332 305 V HA -0.106 4.016 4.120 0.003 0.000 0.248 305 V C 2.551 178.650 176.094 0.008 0.000 1.055 305 V CA 2.387 64.688 62.300 0.001 0.000 1.038 305 V CB -1.523 30.302 31.823 0.004 0.000 0.651 305 V HN 0.990 nan 8.190 nan 0.000 0.450 306 G N -0.554 108.258 108.800 0.020 0.000 2.402 306 G HA2 -0.136 3.826 3.960 0.003 0.000 0.216 306 G HA3 -0.136 3.826 3.960 0.003 0.000 0.216 306 G C 1.726 176.637 174.900 0.019 0.000 1.162 306 G CA 0.932 46.048 45.100 0.028 0.000 0.777 306 G HN 0.623 nan 8.290 nan 0.000 0.539 307 A N 0.412 123.240 122.820 0.012 0.000 1.969 307 A HA 0.164 4.485 4.320 0.003 0.000 0.218 307 A C 2.390 179.977 177.584 0.006 0.000 1.169 307 A CA 1.424 53.462 52.037 0.002 0.000 0.635 307 A CB -0.274 18.717 19.000 -0.015 0.000 0.810 307 A HN 0.386 nan 8.150 nan 0.000 0.445 308 M N -0.502 119.101 119.600 0.005 0.000 2.349 308 M HA 0.005 4.487 4.480 0.003 0.000 0.266 308 M C 0.802 177.107 176.300 0.009 0.000 1.076 308 M CA 0.715 56.020 55.300 0.007 0.000 1.126 308 M CB -0.105 32.498 32.600 0.004 0.000 1.392 308 M HN 0.200 nan 8.290 nan 0.000 0.440 327 V N 6.516 126.428 119.914 -0.004 0.000 2.585 327 V HA 0.470 4.592 4.120 0.003 0.000 0.296 327 V C -2.033 174.057 176.094 -0.008 0.000 1.035 327 V CA -1.023 61.273 62.300 -0.006 0.000 1.084 327 V CB 0.623 32.441 31.823 -0.008 0.000 0.953 327 V HN 0.808 nan 8.190 nan 0.000 0.483 328 P HA 0.112 nan 4.420 nan 0.000 0.262 328 P C -0.195 177.095 177.300 -0.016 0.000 1.182 328 P CA 0.477 63.569 63.100 -0.013 0.000 0.761 328 P CB 0.270 31.962 31.700 -0.013 0.000 0.795 329 E N 1.160 121.349 120.200 -0.019 0.000 2.693 329 E HA 0.288 4.639 4.350 0.003 0.000 0.214 329 E C 0.387 176.968 176.600 -0.031 0.000 0.990 329 E CA -0.287 56.101 56.400 -0.021 0.000 1.047 329 E CB 0.884 30.575 29.700 -0.014 0.000 1.039 329 E HN 0.541 nan 8.360 nan 0.000 0.475 330 G N 1.466 110.241 108.800 -0.042 0.000 2.706 330 G HA2 0.523 4.485 3.960 0.003 0.000 0.297 330 G HA3 0.523 4.485 3.960 0.003 0.000 0.297 330 G C -0.405 174.450 174.900 -0.074 0.000 1.403 330 G CA -0.808 44.252 45.100 -0.066 0.000 0.954 330 G HN 0.113 nan 8.290 nan 0.000 0.500 331 I N -1.665 118.849 120.570 -0.094 0.000 3.078 331 I HA 0.844 5.016 4.170 0.003 0.000 0.318 331 I C -0.165 175.865 176.117 -0.145 0.000 1.016 331 I CA -0.914 60.330 61.300 -0.094 0.000 1.130 331 I CB 1.830 39.785 38.000 -0.076 0.000 1.397 331 I HN 0.431 nan 8.210 nan 0.000 0.570 332 E N 0.286 120.408 120.200 -0.129 0.000 2.314 332 E HA 0.731 5.083 4.350 0.003 0.000 0.272 332 E C -0.908 175.560 176.600 -0.220 0.000 0.884 332 E CA -0.833 55.456 56.400 -0.185 0.000 0.753 332 E CB 2.256 31.926 29.700 -0.050 0.000 1.213 332 E HN 1.046 nan 8.360 nan 0.000 0.432 333 G N 2.058 110.592 108.800 -0.443 0.000 2.451 333 G HA2 0.264 4.225 3.960 0.003 0.000 0.292 333 G HA3 0.264 4.225 3.960 0.003 0.000 0.292 333 G C -1.470 173.152 174.900 -0.464 0.000 1.427 333 G CA -0.963 43.927 45.100 -0.351 0.000 0.792 333 G HN 0.392 nan 8.290 nan 0.000 0.498 334 R N -0.935 119.470 120.500 -0.158 0.000 2.404 334 R HA 0.671 5.012 4.340 0.003 0.000 0.291 334 R C -0.722 175.678 176.300 0.167 0.000 1.025 334 R CA -0.600 55.523 56.100 0.038 0.000 0.991 334 R CB 2.032 32.389 30.300 0.095 0.000 1.053 334 R HN 0.382 nan 8.270 nan 0.000 0.479 335 V N 1.466 121.524 119.914 0.241 0.000 2.823 335 V HA 0.532 4.653 4.120 0.003 0.000 0.312 335 V C -0.374 175.814 176.094 0.158 0.000 1.072 335 V CA -0.637 61.782 62.300 0.199 0.000 0.937 335 V CB 1.738 33.605 31.823 0.073 0.000 1.013 335 V HN 0.895 nan 8.190 nan 0.000 0.430 336 K N 3.742 124.124 120.400 -0.030 0.000 2.414 336 K HA 0.239 4.561 4.320 0.003 0.000 0.272 336 K C -0.514 176.030 176.600 -0.093 0.000 0.993 336 K CA 0.283 56.407 56.287 -0.271 0.000 0.964 336 K CB -0.061 32.272 32.500 -0.277 0.000 0.925 336 K HN 0.953 nan 8.250 nan 0.000 0.487 337 Y N 0.980 121.163 120.300 -0.196 0.000 2.526 337 Y HA 0.355 4.907 4.550 0.003 0.000 0.330 337 Y C 1.291 177.133 175.900 -0.096 0.000 1.156 337 Y CA 1.081 59.117 58.100 -0.106 0.000 1.419 337 Y CB 0.736 39.146 38.460 -0.084 0.000 1.250 337 Y HN 0.712 nan 8.280 nan 0.000 0.540 338 K N 4.317 124.311 120.400 -0.676 0.000 2.387 338 K HA 0.574 4.896 4.320 0.003 0.000 0.203 338 K C 0.918 177.148 176.600 -0.617 0.000 1.030 338 K CA 0.407 56.396 56.287 -0.497 0.000 1.099 338 K CB -0.434 31.887 32.500 -0.298 0.000 0.863 338 K HN 1.553 nan 8.250 nan 0.000 0.529 339 G N 0.357 108.418 108.800 -1.232 0.000 2.542 339 G HA2 -0.220 3.742 3.960 0.003 0.000 0.235 339 G HA3 -0.220 3.742 3.960 0.003 0.000 0.235 339 G C -0.545 174.134 174.900 -0.368 0.000 1.286 339 G CA -0.138 44.559 45.100 -0.672 0.000 0.904 339 G HN 0.532 nan 8.290 nan 0.000 0.577 340 E N 0.813 120.927 120.200 -0.144 0.000 2.360 340 E HA 0.321 4.673 4.350 0.003 0.000 0.269 340 E C 1.795 178.340 176.600 -0.091 0.000 1.022 340 E CA 0.275 56.630 56.400 -0.076 0.000 0.887 340 E CB 0.697 30.377 29.700 -0.034 0.000 0.990 340 E HN 0.586 nan 8.360 nan 0.000 0.426 341 M N 1.510 121.069 119.600 -0.067 0.000 2.374 341 M HA -0.120 4.362 4.480 0.003 0.000 0.264 341 M C 1.610 177.892 176.300 -0.030 0.000 1.067 341 M CA 1.560 56.825 55.300 -0.059 0.000 1.103 341 M CB -0.505 32.066 32.600 -0.047 0.000 1.402 341 M HN 0.477 nan 8.290 nan 0.000 0.444 342 E N 0.991 121.180 120.200 -0.017 0.000 2.150 342 E HA -0.002 4.350 4.350 0.003 0.000 0.193 342 E C 2.116 178.731 176.600 0.025 0.000 0.985 342 E CA 1.442 57.848 56.400 0.009 0.000 0.814 342 E CB -1.192 28.511 29.700 0.005 0.000 0.752 342 E HN 0.537 nan 8.360 nan 0.000 0.466 343 G N 0.813 109.602 108.800 -0.017 0.000 2.422 343 G HA2 -0.169 3.792 3.960 0.003 0.000 0.218 343 G HA3 -0.169 3.792 3.960 0.003 0.000 0.218 343 G C 1.664 176.579 174.900 0.026 0.000 1.140 343 G CA 0.866 45.953 45.100 -0.021 0.000 0.775 343 G HN 0.224 nan 8.290 nan 0.000 0.545 344 V N 0.540 120.449 119.914 -0.008 0.000 2.283 344 V HA -0.126 3.996 4.120 0.003 0.000 0.243 344 V C 2.972 179.076 176.094 0.017 0.000 1.039 344 V CA 1.292 63.583 62.300 -0.014 0.000 1.016 344 V CB -0.407 31.379 31.823 -0.062 0.000 0.650 344 V HN 0.218 nan 8.190 nan 0.000 0.449 345 V N -0.798 119.128 119.914 0.021 0.000 2.490 345 V HA -0.302 3.819 4.120 0.003 0.000 0.250 345 V C 2.203 178.326 176.094 0.048 0.000 1.061 345 V CA 2.299 64.612 62.300 0.021 0.000 1.064 345 V CB -0.835 30.998 31.823 0.016 0.000 0.670 345 V HN 0.654 nan 8.190 nan 0.000 0.461 346 Y N 0.698 120.979 120.300 -0.033 0.000 2.128 346 Y HA -0.298 4.254 4.550 0.003 0.000 0.284 346 Y C 2.840 178.725 175.900 -0.024 0.000 1.154 346 Y CA 2.378 60.462 58.100 -0.027 0.000 1.149 346 Y CB -0.213 38.231 38.460 -0.026 0.000 0.976 346 Y HN 0.178 nan 8.280 nan 0.000 0.505 347 Q N 0.607 120.487 119.800 0.134 0.000 2.050 347 Q HA -0.196 4.146 4.340 0.003 0.000 0.202 347 Q C 2.263 178.245 176.000 -0.031 0.000 0.980 347 Q CA 2.179 58.012 55.803 0.050 0.000 0.840 347 Q CB -0.517 28.261 28.738 0.067 0.000 0.898 347 Q HN 0.673 nan 8.270 nan 0.000 0.424 348 L N -0.267 120.939 121.223 -0.029 0.000 2.017 348 L HA -0.187 4.154 4.340 0.003 0.000 0.208 348 L C 2.623 179.450 176.870 -0.072 0.000 1.073 348 L CA 0.976 55.790 54.840 -0.044 0.000 0.745 348 L CB -0.607 41.428 42.059 -0.041 0.000 0.894 348 L HN 0.025 nan 8.230 nan 0.000 0.432 349 V N 0.257 120.110 119.914 -0.101 0.000 2.343 349 V HA -0.216 3.906 4.120 0.003 0.000 0.247 349 V C 2.627 178.619 176.094 -0.170 0.000 1.051 349 V CA 2.029 64.250 62.300 -0.131 0.000 1.036 349 V CB -1.212 30.522 31.823 -0.148 0.000 0.654 349 V HN 0.581 nan 8.190 nan 0.000 0.451 350 G N 0.027 108.679 108.800 -0.246 0.000 2.446 350 G HA2 -0.193 3.769 3.960 0.003 0.000 0.217 350 G HA3 -0.193 3.769 3.960 0.003 0.000 0.217 350 G C 1.639 176.474 174.900 -0.109 0.000 1.168 350 G CA 0.971 45.934 45.100 -0.229 0.000 0.771 350 G HN 0.590 nan 8.290 nan 0.000 0.551 351 G N 0.421 109.177 108.800 -0.073 0.000 2.422 351 G HA2 -0.152 3.810 3.960 0.003 0.000 0.218 351 G HA3 -0.152 3.810 3.960 0.003 0.000 0.218 351 G C 1.726 176.613 174.900 -0.021 0.000 1.146 351 G CA 0.685 45.767 45.100 -0.030 0.000 0.769 351 G HN 0.403 nan 8.290 nan 0.000 0.547 352 L N -0.302 120.896 121.223 -0.042 0.000 2.072 352 L HA 0.036 4.377 4.340 0.003 0.000 0.205 352 L C 3.195 180.048 176.870 -0.029 0.000 1.079 352 L CA 0.904 55.725 54.840 -0.032 0.000 0.752 352 L CB -0.202 41.830 42.059 -0.045 0.000 0.906 352 L HN 0.198 nan 8.230 nan 0.000 0.436 353 R N -0.986 119.482 120.500 -0.054 0.000 2.081 353 R HA -0.180 4.161 4.340 0.003 0.000 0.235 353 R C 2.504 178.784 176.300 -0.032 0.000 1.131 353 R CA 1.582 57.648 56.100 -0.057 0.000 0.960 353 R CB -0.494 29.753 30.300 -0.089 0.000 0.856 353 R HN 0.309 nan 8.270 nan 0.000 0.436 354 S N 0.426 116.119 115.700 -0.012 0.000 2.356 354 S HA -0.222 4.249 4.470 0.003 0.000 0.223 354 S C 2.244 176.938 174.600 0.157 0.000 1.032 354 S CA 1.536 59.761 58.200 0.040 0.000 1.005 354 S CB -0.502 62.743 63.200 0.074 0.000 0.867 354 S HN 0.579 nan 8.310 nan 0.000 0.449 355 C N 1.545 120.926 119.300 0.135 0.000 2.413 355 C HA -0.032 4.430 4.460 0.003 0.000 0.276 355 C C 2.662 177.732 174.990 0.133 0.000 1.236 355 C CA 1.556 60.663 59.018 0.149 0.000 1.735 355 C CB -1.487 26.287 27.740 0.057 0.000 2.031 355 C HN 0.720 nan 8.230 nan 0.000 0.474 356 M N 0.680 120.315 119.600 0.057 0.000 2.394 356 M HA 0.067 4.549 4.480 0.003 0.000 0.264 356 M C 2.239 178.542 176.300 0.005 0.000 1.073 356 M CA 1.397 56.712 55.300 0.025 0.000 1.111 356 M CB -0.570 32.021 32.600 -0.015 0.000 1.401 356 M HN 0.653 nan 8.290 nan 0.000 0.448 357 G N -0.410 108.382 108.800 -0.013 0.000 2.404 357 G HA2 -0.219 3.743 3.960 0.003 0.000 0.215 357 G HA3 -0.219 3.743 3.960 0.003 0.000 0.215 357 G C 1.199 176.040 174.900 -0.098 0.000 1.174 357 G CA 0.674 45.719 45.100 -0.092 0.000 0.780 357 G HN 0.356 nan 8.290 nan 0.000 0.537 358 Y N 0.004 120.281 120.300 -0.037 0.000 2.165 358 Y HA -0.044 4.509 4.550 0.005 0.000 0.286 358 Y C 2.552 178.443 175.900 -0.016 0.000 1.155 358 Y CA 0.812 58.898 58.100 -0.024 0.000 1.164 358 Y CB -0.080 38.374 38.460 -0.010 0.000 0.978 358 Y HN 0.090 nan 8.280 nan 0.000 0.513 359 L N -0.893 120.420 121.223 0.151 0.000 2.591 359 L HA 0.183 4.525 4.340 0.003 0.000 0.228 359 L C 1.413 178.307 176.870 0.040 0.000 1.133 359 L CA 0.941 55.838 54.840 0.095 0.000 0.880 359 L CB -0.598 41.517 42.059 0.092 0.000 1.033 359 L HN 0.284 nan 8.230 nan 0.000 0.450 360 G N -0.079 108.715 108.800 -0.008 0.000 2.314 360 G HA2 -0.259 3.702 3.960 0.003 0.000 0.292 360 G HA3 -0.259 3.702 3.960 0.003 0.000 0.292 360 G C 0.071 174.948 174.900 -0.038 0.000 1.059 360 G CA 0.387 45.448 45.100 -0.065 0.000 0.982 360 G HN 0.271 nan 8.290 nan 0.000 0.505 361 S N -0.538 115.144 115.700 -0.030 0.000 2.596 361 S HA 0.684 5.156 4.470 0.003 0.000 0.318 361 S C 1.042 175.612 174.600 -0.050 0.000 1.097 361 S CA 0.203 58.385 58.200 -0.030 0.000 1.080 361 S CB 1.805 64.995 63.200 -0.017 0.000 0.991 361 S HN 1.299 nan 8.310 nan 0.000 0.471 362 A N 2.576 125.364 122.820 -0.054 0.000 2.119 362 A HA 0.309 4.631 4.320 0.003 0.000 0.216 362 A C 1.030 178.570 177.584 -0.073 0.000 1.152 362 A CA 0.601 52.602 52.037 -0.060 0.000 0.708 362 A CB -0.095 18.875 19.000 -0.051 0.000 0.805 362 A HN 0.845 nan 8.150 nan 0.000 0.460 363 S N -2.489 113.157 115.700 -0.090 0.000 2.618 363 S HA 0.604 5.075 4.470 0.003 0.000 0.277 363 S C 0.475 174.959 174.600 -0.193 0.000 1.138 363 S CA -0.494 57.628 58.200 -0.130 0.000 0.844 363 S CB 0.618 63.742 63.200 -0.126 0.000 1.127 363 S HN 0.055 nan 8.310 nan 0.000 0.474 364 I N 0.918 121.317 120.570 -0.286 0.000 2.493 364 I HA -0.079 4.093 4.170 0.003 0.000 0.254 364 I C 2.707 178.348 176.117 -0.794 0.000 1.160 364 I CA 1.149 62.159 61.300 -0.485 0.000 1.445 364 I CB -0.229 37.468 38.000 -0.505 0.000 1.086 364 I HN 0.851 nan 8.210 nan 0.000 0.433 365 E N 1.116 120.960 120.200 -0.594 0.000 2.077 365 E HA -0.248 4.104 4.350 0.003 0.000 0.193 365 E C 2.041 178.549 176.600 -0.153 0.000 0.989 365 E CA 1.212 57.359 56.400 -0.422 0.000 0.800 365 E CB 0.089 29.663 29.700 -0.210 0.000 0.746 365 E HN 0.459 nan 8.360 nan 0.000 0.452 366 E N 0.210 120.337 120.200 -0.122 0.000 2.077 366 E HA -0.199 4.152 4.350 0.003 0.000 0.193 366 E C 2.216 178.815 176.600 -0.002 0.000 0.989 366 E CA 0.615 56.994 56.400 -0.035 0.000 0.800 366 E CB -0.055 29.621 29.700 -0.039 0.000 0.746 366 E HN 0.149 nan 8.360 nan 0.000 0.452 367 L N 0.567 121.754 121.223 -0.059 0.000 1.990 367 L HA -0.216 4.126 4.340 0.003 0.000 0.213 367 L C 1.922 178.891 176.870 0.166 0.000 1.072 367 L CA 1.733 56.581 54.840 0.013 0.000 0.755 367 L CB -0.705 41.325 42.059 -0.049 0.000 0.889 367 L HN 0.292 nan 8.230 nan 0.000 0.432 368 W N -0.146 121.177 121.300 0.037 0.000 2.350 368 W HA -0.207 4.454 4.660 0.003 0.000 0.289 368 W C 2.705 179.247 176.519 0.038 0.000 1.215 368 W CA 1.393 58.762 57.345 0.041 0.000 1.236 368 W CB -0.956 28.525 29.460 0.034 0.000 1.130 368 W HN 0.191 nan 8.180 nan 0.000 0.541 369 K N 0.856 121.408 120.400 0.254 0.000 2.167 369 K HA -0.101 4.221 4.320 0.003 0.000 0.203 369 K C 1.740 178.410 176.600 0.117 0.000 1.052 369 K CA 1.352 57.734 56.287 0.159 0.000 0.956 369 K CB -0.184 32.385 32.500 0.115 0.000 0.735 369 K HN 0.101 nan 8.250 nan 0.000 0.451 370 K N -1.130 119.338 120.400 0.113 0.000 2.506 370 K HA 0.275 4.596 4.320 0.003 0.000 0.204 370 K C -0.475 176.184 176.600 0.099 0.000 1.045 370 K CA -0.234 56.107 56.287 0.091 0.000 1.074 370 K CB 0.930 33.477 32.500 0.078 0.000 0.842 370 K HN -0.197 nan 8.250 nan 0.000 0.514 371 S N 1.905 117.682 115.700 0.128 0.000 2.564 371 S HA 0.253 4.724 4.470 0.003 0.000 0.278 371 S C -0.151 174.519 174.600 0.116 0.000 1.333 371 S CA -0.328 57.957 58.200 0.143 0.000 1.048 371 S CB 0.996 64.314 63.200 0.196 0.000 0.900 371 S HN 0.574 nan 8.310 nan 0.000 0.505 372 S N 1.701 117.472 115.700 0.118 0.000 2.550 372 S HA 0.761 5.233 4.470 0.003 0.000 0.270 372 S C -1.317 173.361 174.600 0.130 0.000 1.145 372 S CA -1.053 57.179 58.200 0.053 0.000 0.852 372 S CB 1.072 64.269 63.200 -0.006 0.000 1.119 372 S HN 0.797 nan 8.310 nan 0.000 0.465 373 Y N -0.710 119.610 120.300 0.033 0.000 2.588 373 Y HA 0.855 5.406 4.550 0.001 0.000 0.343 373 Y C -0.924 174.988 175.900 0.020 0.000 1.065 373 Y CA -1.530 56.587 58.100 0.029 0.000 1.038 373 Y CB 0.992 39.474 38.460 0.037 0.000 1.297 373 Y HN 0.793 nan 8.280 nan 0.000 0.467 374 V N -1.120 118.921 119.914 0.211 0.000 2.667 374 V HA 0.563 4.685 4.120 0.003 0.000 0.308 374 V C -0.422 175.799 176.094 0.213 0.000 1.048 374 V CA -1.145 61.233 62.300 0.130 0.000 0.928 374 V CB 1.647 33.509 31.823 0.065 0.000 1.004 374 V HN 0.903 nan 8.190 nan 0.000 0.444 375 E N 2.890 123.183 120.200 0.156 0.000 2.354 375 E HA 0.554 4.905 4.350 0.003 0.000 0.269 375 E C -0.540 176.106 176.600 0.076 0.000 1.036 375 E CA -0.299 56.178 56.400 0.129 0.000 0.876 375 E CB 1.793 31.554 29.700 0.101 0.000 1.009 375 E HN 0.801 nan 8.360 nan 0.000 0.416 376 I N -1.356 119.251 120.570 0.062 0.000 2.740 376 I HA 0.462 4.634 4.170 0.003 0.000 0.303 376 I C 0.292 176.428 176.117 0.032 0.000 1.044 376 I CA -0.925 60.399 61.300 0.040 0.000 1.064 376 I CB 1.950 39.970 38.000 0.034 0.000 1.249 376 I HN 0.375 nan 8.210 nan 0.000 0.433 377 T N 0.515 115.083 114.554 0.024 0.000 2.788 377 T HA 0.344 4.696 4.350 0.003 0.000 0.280 377 T C 0.871 175.583 174.700 0.020 0.000 0.984 377 T CA 0.090 62.202 62.100 0.020 0.000 0.972 377 T CB 0.797 69.674 68.868 0.016 0.000 1.039 377 T HN 0.987 nan 8.240 nan 0.000 0.530 378 T N 0.000 114.565 114.554 0.018 0.000 3.816 378 T HA 0.000 4.352 4.350 0.003 0.000 0.228 378 T CA 0.000 62.111 62.100 0.019 0.000 1.349 378 T CB 0.000 68.878 68.868 0.016 0.000 0.612 378 T HN 0.000 nan 8.240 nan 0.000 0.658