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 3cq4_1_B DATA FIRST_RESID 3 DATA SEQUENCE KITLSDLPLR EELRXXXXXX XXXXXVDIRL NTNENPYPPS EALVADLVAT DATA SEQUENCE VDKIATELXX XXXXDAVELR DELAAYITKQ TGVAVTRDNL WAANGSNEIL DATA SEQUENCE QQLLQAFGGP GRTALGFQPS YSMHPILAKG THTEFIAVSR GADFRIDMDV DATA SEQUENCE ALEEIRAKQP DIVFVTTPNN PTGDVTSLDD VERIINVAPG IVIVDEAYAE DATA SEQUENCE FSPSPSATTL LEKYPTKLVV SRTMSKAFDF AGGRLGYFVA NPAFIDAVML DATA SEQUENCE VRLPYHLSAL SQAAAIVALR HSADTLGTVE KLSVERVRVA ARLEELGYAV DATA SEQUENCE VPSESNFVFF GDXXXQHAAW QAFLDRGVLI RDVGIAGHLR TTIGVPEEND DATA SEQUENCE AFLDAAAEII XLNLSAWS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.289 56.287 0.003 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 I N -0.523 120.049 120.570 0.003 0.000 2.577 4 I HA 0.697 4.866 4.170 -0.002 0.000 0.305 4 I C -0.109 176.010 176.117 0.004 0.000 0.986 4 I CA -0.354 60.949 61.300 0.003 0.000 1.189 4 I CB 2.020 40.023 38.000 0.004 0.000 1.355 4 I HN 0.877 nan 8.210 nan 0.000 0.476 5 T N 2.013 116.569 114.554 0.004 0.000 2.919 5 T HA 0.337 4.686 4.350 -0.002 0.000 0.282 5 T C 0.709 175.411 174.700 0.004 0.000 1.020 5 T CA -0.747 61.355 62.100 0.004 0.000 0.994 5 T CB 1.409 70.279 68.868 0.003 0.000 1.180 5 T HN 0.659 nan 8.240 nan 0.000 0.566 6 L N 1.519 122.744 121.223 0.004 0.000 2.083 6 L HA -0.000 4.339 4.340 -0.002 0.000 0.209 6 L C 2.800 179.673 176.870 0.004 0.000 1.083 6 L CA 2.607 57.450 54.840 0.005 0.000 0.752 6 L CB -1.354 40.708 42.059 0.004 0.000 0.899 6 L HN 0.960 nan 8.230 nan 0.000 0.433 7 S N -1.672 114.031 115.700 0.003 0.000 2.419 7 S HA -0.200 4.269 4.470 -0.002 0.000 0.235 7 S C 1.563 176.165 174.600 0.003 0.000 1.019 7 S CA 1.368 59.570 58.200 0.003 0.000 0.982 7 S CB -0.702 62.499 63.200 0.002 0.000 0.789 7 S HN 0.536 nan 8.310 nan 0.000 0.490 8 D N 0.626 121.028 120.400 0.004 0.000 2.363 8 D HA 0.217 4.856 4.640 -0.002 0.000 0.220 8 D C -0.059 176.244 176.300 0.004 0.000 0.994 8 D CA 0.245 54.248 54.000 0.004 0.000 0.890 8 D CB -0.076 40.726 40.800 0.004 0.000 0.906 8 D HN 0.321 nan 8.370 nan 0.000 0.530 9 L N 1.354 122.580 121.223 0.005 0.000 2.344 9 L HA 0.286 4.625 4.340 -0.002 0.000 0.272 9 L C -1.846 175.028 176.870 0.006 0.000 1.035 9 L CA -2.224 52.620 54.840 0.006 0.000 0.807 9 L CB 0.910 42.973 42.059 0.007 0.000 1.237 9 L HN -0.231 nan 8.230 nan 0.000 0.442 10 P HA 0.088 nan 4.420 nan 0.000 0.228 10 P C -0.196 177.110 177.300 0.010 0.000 1.748 10 P CA -0.465 62.639 63.100 0.007 0.000 0.909 10 P CB 0.006 31.710 31.700 0.006 0.000 1.882 11 L N 1.255 122.484 121.223 0.010 0.000 2.485 11 L HA 0.054 4.393 4.340 -0.002 0.000 0.275 11 L C 0.917 177.796 176.870 0.015 0.000 1.207 11 L CA 0.079 54.927 54.840 0.013 0.000 0.855 11 L CB 0.017 42.082 42.059 0.010 0.000 1.114 11 L HN 0.116 nan 8.230 nan 0.000 0.485 12 R N 4.015 124.528 120.500 0.023 0.000 2.537 12 R HA -0.053 4.286 4.340 -0.002 0.000 0.281 12 R C 0.862 177.175 176.300 0.022 0.000 0.988 12 R CA -0.225 55.892 56.100 0.028 0.000 1.077 12 R CB 0.299 30.631 30.300 0.054 0.000 0.932 12 R HN 0.598 nan 8.270 nan 0.000 0.409 13 E N 2.956 123.166 120.200 0.017 0.000 2.204 13 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 13 E C 1.438 178.044 176.600 0.010 0.000 0.989 13 E CA 1.421 57.828 56.400 0.011 0.000 0.824 13 E CB 0.134 29.838 29.700 0.007 0.000 0.756 13 E HN 0.623 nan 8.360 nan 0.000 0.477 14 E N 0.663 120.873 120.200 0.017 0.000 2.268 14 E HA -0.111 4.238 4.350 -0.002 0.000 0.195 14 E C 1.876 178.476 176.600 -0.001 0.000 0.995 14 E CA 0.618 57.025 56.400 0.011 0.000 0.836 14 E CB -0.574 29.142 29.700 0.025 0.000 0.763 14 E HN 0.223 nan 8.360 nan 0.000 0.491 15 L N 0.120 121.345 121.223 0.004 0.000 2.554 15 L HA 0.120 4.459 4.340 -0.002 0.000 0.226 15 L C 1.358 178.224 176.870 -0.006 0.000 1.137 15 L CA 0.085 54.921 54.840 -0.006 0.000 0.863 15 L CB -0.164 41.895 42.059 0.000 0.000 0.985 15 L HN 0.011 nan 8.230 nan 0.000 0.451 29 D N 0.501 120.901 120.400 0.000 0.000 2.202 29 D HA 0.207 4.847 4.640 -0.002 0.000 0.214 29 D C 0.937 177.237 176.300 0.001 0.000 0.967 29 D CA 1.641 55.641 54.000 0.000 0.000 0.871 29 D CB 0.171 40.970 40.800 -0.001 0.000 1.020 29 D HN 0.818 nan 8.370 nan 0.000 0.474 30 I N -0.685 119.888 120.570 0.005 0.000 2.328 30 I HA 0.503 4.672 4.170 -0.002 0.000 0.287 30 I C -1.061 175.063 176.117 0.013 0.000 1.012 30 I CA -0.750 60.554 61.300 0.008 0.000 1.195 30 I CB 1.279 39.289 38.000 0.016 0.000 1.350 30 I HN -0.276 nan 8.210 nan 0.000 0.464 31 R N 6.924 127.427 120.500 0.005 0.000 2.275 31 R HA 0.549 4.888 4.340 -0.002 0.000 0.326 31 R C -0.652 175.647 176.300 -0.001 0.000 0.973 31 R CA -0.523 55.584 56.100 0.012 0.000 0.854 31 R CB 1.780 32.090 30.300 0.017 0.000 1.156 31 R HN 0.745 nan 8.270 nan 0.000 0.487 32 L N 3.963 125.183 121.223 -0.005 0.000 2.999 32 L HA 0.215 4.554 4.340 -0.002 0.000 0.263 32 L C 0.722 177.574 176.870 -0.030 0.000 1.320 32 L CA -0.164 54.650 54.840 -0.043 0.000 0.913 32 L CB -0.014 41.986 42.059 -0.097 0.000 1.296 32 L HN 0.677 nan 8.230 nan 0.000 0.546 33 N N -0.940 117.762 118.700 0.004 0.000 2.297 33 N HA 0.013 4.752 4.740 -0.002 0.000 0.208 33 N C 0.391 175.895 175.510 -0.011 0.000 1.176 33 N CA 0.032 53.096 53.050 0.024 0.000 0.882 33 N CB 0.788 39.329 38.487 0.090 0.000 1.134 33 N HN 0.226 nan 8.380 nan 0.000 0.489 34 T N -0.609 113.941 114.554 -0.006 0.000 2.823 34 T HA 0.383 4.732 4.350 -0.002 0.000 0.279 34 T C -0.300 174.412 174.700 0.019 0.000 0.998 34 T CA -0.781 61.314 62.100 -0.009 0.000 0.994 34 T CB 1.443 70.316 68.868 0.008 0.000 0.960 34 T HN -0.113 nan 8.240 nan 0.000 0.448 35 N N 3.226 121.957 118.700 0.050 0.000 3.210 35 N HA 0.133 4.872 4.740 -0.002 0.000 0.314 35 N C -0.167 175.471 175.510 0.213 0.000 1.291 35 N CA 0.084 53.228 53.050 0.156 0.000 1.202 35 N CB 0.026 38.701 38.487 0.313 0.000 1.475 35 N HN 0.713 nan 8.380 nan 0.000 0.554 36 E N -0.130 120.152 120.200 0.137 0.000 2.263 36 E HA 0.213 4.562 4.350 -0.002 0.000 0.264 36 E C -0.453 176.240 176.600 0.155 0.000 0.923 36 E CA -0.949 55.545 56.400 0.157 0.000 0.802 36 E CB 1.418 31.182 29.700 0.107 0.000 1.228 36 E HN 0.046 nan 8.360 nan 0.000 0.417 37 N N 2.942 121.765 118.700 0.206 0.000 2.431 37 N HA 0.043 4.782 4.740 -0.002 0.000 0.265 37 N C -1.596 174.007 175.510 0.155 0.000 1.184 37 N CA -1.298 51.888 53.050 0.228 0.000 0.943 37 N CB 0.749 39.389 38.487 0.254 0.000 1.080 37 N HN 0.302 nan 8.380 nan 0.000 0.477 38 P HA -0.008 nan 4.420 nan 0.000 0.240 38 P C -0.266 176.998 177.300 -0.060 0.000 1.190 38 P CA 0.359 63.443 63.100 -0.028 0.000 0.781 38 P CB 0.138 31.753 31.700 -0.143 0.000 0.931 39 Y N 1.860 122.188 120.300 0.046 0.000 2.425 39 Y HA 0.214 4.762 4.550 -0.002 0.000 0.331 39 Y C -1.349 174.573 175.900 0.037 0.000 1.157 39 Y CA -1.945 56.178 58.100 0.037 0.000 1.372 39 Y CB -0.796 37.686 38.460 0.037 0.000 1.253 39 Y HN -0.024 nan 8.280 nan 0.000 0.536 40 P HA 0.044 nan 4.420 nan 0.000 0.269 40 P C -2.411 174.958 177.300 0.115 0.000 1.215 40 P CA -0.878 62.290 63.100 0.112 0.000 0.780 40 P CB -0.065 31.686 31.700 0.085 0.000 0.898 41 P HA 0.107 nan 4.420 nan 0.000 0.276 41 P C -0.525 176.801 177.300 0.043 0.000 1.244 41 P CA -0.388 62.755 63.100 0.071 0.000 0.801 41 P CB 0.472 32.213 31.700 0.068 0.000 1.006 42 S N -0.044 115.671 115.700 0.026 0.000 2.564 42 S HA 0.072 4.541 4.470 -0.002 0.000 0.278 42 S C 1.119 175.707 174.600 -0.020 0.000 1.333 42 S CA -0.333 57.873 58.200 0.009 0.000 1.048 42 S CB 0.413 63.622 63.200 0.015 0.000 0.900 42 S HN 0.440 nan 8.310 nan 0.000 0.505 43 E N 2.211 122.405 120.200 -0.009 0.000 2.097 43 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 43 E C 2.285 178.856 176.600 -0.047 0.000 1.000 43 E CA 1.515 57.904 56.400 -0.017 0.000 0.804 43 E CB -0.469 29.230 29.700 -0.002 0.000 0.740 43 E HN 0.886 nan 8.360 nan 0.000 0.454 44 A N 1.059 123.848 122.820 -0.053 0.000 1.930 44 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 44 A C 2.140 179.517 177.584 -0.344 0.000 1.175 44 A CA 1.000 52.982 52.037 -0.091 0.000 0.627 44 A CB -0.469 18.549 19.000 0.030 0.000 0.815 44 A HN 0.234 nan 8.150 nan 0.000 0.443 45 L N 0.125 121.099 121.223 -0.415 0.000 1.961 45 L HA -0.131 4.209 4.340 -0.002 0.000 0.210 45 L C 2.353 179.074 176.870 -0.249 0.000 1.072 45 L CA 2.333 56.858 54.840 -0.525 0.000 0.749 45 L CB -0.795 41.133 42.059 -0.220 0.000 0.889 45 L HN 0.145 nan 8.230 nan 0.000 0.432 46 V N 0.685 120.528 119.914 -0.118 0.000 2.278 46 V HA -0.392 3.727 4.120 -0.002 0.000 0.251 46 V C 2.873 178.933 176.094 -0.056 0.000 1.062 46 V CA 2.033 64.300 62.300 -0.056 0.000 1.038 46 V CB -1.771 30.035 31.823 -0.028 0.000 0.646 46 V HN 0.690 nan 8.190 nan 0.000 0.447 47 A N -0.193 122.588 122.820 -0.066 0.000 1.883 47 A HA -0.322 3.997 4.320 -0.002 0.000 0.217 47 A C 2.155 179.718 177.584 -0.036 0.000 1.186 47 A CA 2.218 54.230 52.037 -0.040 0.000 0.624 47 A CB -0.741 18.241 19.000 -0.030 0.000 0.822 47 A HN 0.568 nan 8.150 nan 0.000 0.444 48 D N -0.723 119.636 120.400 -0.068 0.000 2.144 48 D HA -0.112 4.527 4.640 -0.002 0.000 0.200 48 D C 1.789 178.084 176.300 -0.009 0.000 0.978 48 D CA 1.012 55.001 54.000 -0.018 0.000 0.833 48 D CB -0.215 40.596 40.800 0.017 0.000 0.961 48 D HN 0.228 nan 8.370 nan 0.000 0.470 49 L N 0.731 121.936 121.223 -0.031 0.000 1.976 49 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 49 L C 2.700 179.572 176.870 0.002 0.000 1.071 49 L CA 1.919 56.758 54.840 -0.002 0.000 0.746 49 L CB -1.124 40.938 42.059 0.005 0.000 0.890 49 L HN 0.123 nan 8.230 nan 0.000 0.432 50 V N -2.315 117.597 119.914 -0.005 0.000 2.407 50 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 50 V C 2.442 178.536 176.094 0.000 0.000 1.055 50 V CA 1.573 63.872 62.300 -0.002 0.000 1.049 50 V CB -1.903 29.917 31.823 -0.004 0.000 0.662 50 V HN 0.424 nan 8.190 nan 0.000 0.455 51 A N 0.394 123.214 122.820 0.001 0.000 1.968 51 A HA -0.077 4.242 4.320 -0.002 0.000 0.217 51 A C 2.317 179.904 177.584 0.005 0.000 1.169 51 A CA 2.220 54.259 52.037 0.004 0.000 0.638 51 A CB -1.076 17.928 19.000 0.007 0.000 0.812 51 A HN 0.561 nan 8.150 nan 0.000 0.446 52 T N -0.670 113.888 114.554 0.008 0.000 2.770 52 T HA -0.105 4.244 4.350 -0.002 0.000 0.263 52 T C 1.977 176.679 174.700 0.003 0.000 1.039 52 T CA 1.500 63.604 62.100 0.007 0.000 1.142 52 T CB -0.530 68.344 68.868 0.011 0.000 0.868 52 T HN 0.379 nan 8.240 nan 0.000 0.435 53 V N 2.189 122.106 119.914 0.004 0.000 2.295 53 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 53 V C 2.156 178.250 176.094 -0.001 0.000 1.049 53 V CA 2.854 65.154 62.300 0.001 0.000 1.024 53 V CB -0.773 31.052 31.823 0.002 0.000 0.648 53 V HN 0.536 nan 8.190 nan 0.000 0.447 54 D N -0.013 120.387 120.400 -0.000 0.000 2.104 54 D HA -0.285 4.354 4.640 -0.002 0.000 0.194 54 D C 2.223 178.522 176.300 -0.001 0.000 0.994 54 D CA 2.276 56.276 54.000 -0.001 0.000 0.830 54 D CB -0.499 40.300 40.800 -0.000 0.000 0.959 54 D HN 0.554 nan 8.370 nan 0.000 0.452 55 K N -0.131 120.268 120.400 -0.001 0.000 2.026 55 K HA -0.119 4.200 4.320 -0.002 0.000 0.208 55 K C 2.054 178.652 176.600 -0.003 0.000 1.048 55 K CA 1.083 57.369 56.287 -0.001 0.000 0.929 55 K CB -0.100 32.400 32.500 -0.000 0.000 0.713 55 K HN 0.212 nan 8.250 nan 0.000 0.439 56 I N 1.346 121.913 120.570 -0.004 0.000 2.353 56 I HA -0.149 4.020 4.170 -0.002 0.000 0.248 56 I C 2.540 178.653 176.117 -0.006 0.000 1.119 56 I CA 1.095 62.392 61.300 -0.006 0.000 1.417 56 I CB -1.541 36.455 38.000 -0.007 0.000 1.078 56 I HN 0.174 nan 8.210 nan 0.000 0.421 57 A N 0.825 123.642 122.820 -0.005 0.000 1.858 57 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 57 A C 1.530 179.110 177.584 -0.006 0.000 1.190 57 A CA 1.592 53.626 52.037 -0.006 0.000 0.617 57 A CB -1.351 17.647 19.000 -0.005 0.000 0.827 57 A HN 0.517 nan 8.150 nan 0.000 0.443 58 T N 0.118 114.669 114.554 -0.005 0.000 2.937 58 T HA 0.310 4.659 4.350 -0.002 0.000 0.316 58 T C -0.164 174.533 174.700 -0.005 0.000 1.079 58 T CA 0.292 62.389 62.100 -0.005 0.000 1.131 58 T CB 0.519 69.385 68.868 -0.003 0.000 1.000 58 T HN 0.618 nan 8.240 nan 0.000 0.549 59 E N 3.030 123.226 120.200 -0.006 0.000 2.207 59 E HA 0.512 4.861 4.350 -0.002 0.000 0.250 59 E C -0.533 176.063 176.600 -0.006 0.000 0.890 59 E CA -0.987 55.409 56.400 -0.007 0.000 0.749 59 E CB 0.908 30.603 29.700 -0.008 0.000 1.193 59 E HN 0.748 nan 8.360 nan 0.000 0.423 68 A N -0.042 122.718 122.820 -0.099 0.000 2.822 68 A HA -0.263 4.056 4.320 -0.002 0.000 0.287 68 A C 1.742 179.257 177.584 -0.114 0.000 1.479 68 A CA 0.964 52.911 52.037 -0.148 0.000 0.779 68 A CB -2.093 16.744 19.000 -0.272 0.000 1.022 68 A HN 0.352 nan 8.150 nan 0.000 0.532 69 V N -0.384 119.494 119.914 -0.060 0.000 2.252 69 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 69 V C 2.405 178.464 176.094 -0.058 0.000 1.056 69 V CA 2.867 65.144 62.300 -0.039 0.000 1.022 69 V CB -0.495 31.319 31.823 -0.015 0.000 0.641 69 V HN 0.904 nan 8.190 nan 0.000 0.445 70 E N -0.194 119.967 120.200 -0.065 0.000 2.051 70 E HA -0.259 4.090 4.350 -0.002 0.000 0.192 70 E C 2.190 178.726 176.600 -0.106 0.000 0.991 70 E CA 1.543 57.900 56.400 -0.072 0.000 0.799 70 E CB -0.187 29.475 29.700 -0.064 0.000 0.748 70 E HN 0.437 nan 8.360 nan 0.000 0.449 71 L N 1.300 122.441 121.223 -0.136 0.000 2.042 71 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 71 L C 2.274 179.022 176.870 -0.203 0.000 1.076 71 L CA 1.756 56.482 54.840 -0.191 0.000 0.749 71 L CB -0.271 41.653 42.059 -0.224 0.000 0.893 71 L HN 0.013 nan 8.230 nan 0.000 0.432 72 R N -0.508 119.892 120.500 -0.167 0.000 2.115 72 R HA -0.120 4.219 4.340 -0.002 0.000 0.230 72 R C 1.940 178.183 176.300 -0.095 0.000 1.111 72 R CA 1.231 57.249 56.100 -0.138 0.000 0.976 72 R CB -0.444 29.802 30.300 -0.090 0.000 0.870 72 R HN 0.423 nan 8.270 nan 0.000 0.445 73 D N 0.611 120.964 120.400 -0.078 0.000 2.104 73 D HA -0.162 4.477 4.640 -0.002 0.000 0.194 73 D C 1.816 178.074 176.300 -0.070 0.000 0.994 73 D CA 1.169 55.135 54.000 -0.057 0.000 0.830 73 D CB -0.023 40.748 40.800 -0.049 0.000 0.959 73 D HN 0.156 nan 8.370 nan 0.000 0.452 74 E N 0.316 120.453 120.200 -0.104 0.000 2.106 74 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 74 E C 2.538 179.060 176.600 -0.130 0.000 0.984 74 E CA 0.252 56.581 56.400 -0.118 0.000 0.806 74 E CB -0.275 29.326 29.700 -0.166 0.000 0.750 74 E HN 0.362 nan 8.360 nan 0.000 0.458 75 L N 0.428 121.529 121.223 -0.204 0.000 2.093 75 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 75 L C 2.520 179.350 176.870 -0.067 0.000 1.085 75 L CA 0.987 55.669 54.840 -0.262 0.000 0.755 75 L CB -0.455 41.316 42.059 -0.481 0.000 0.904 75 L HN 0.045 nan 8.230 nan 0.000 0.435 76 A N 0.104 122.900 122.820 -0.041 0.000 1.902 76 A HA -0.170 4.150 4.320 -0.002 0.000 0.217 76 A C 2.543 180.137 177.584 0.016 0.000 1.181 76 A CA 1.704 53.748 52.037 0.011 0.000 0.623 76 A CB -0.705 18.299 19.000 0.007 0.000 0.818 76 A HN 0.385 nan 8.150 nan 0.000 0.443 77 A N -1.286 121.536 122.820 0.003 0.000 1.877 77 A HA -0.149 4.170 4.320 -0.002 0.000 0.216 77 A C 2.164 179.761 177.584 0.021 0.000 1.186 77 A CA 1.751 53.790 52.037 0.003 0.000 0.620 77 A CB -0.937 18.059 19.000 -0.007 0.000 0.822 77 A HN 0.787 nan 8.150 nan 0.000 0.443 78 Y N 0.279 120.541 120.300 -0.063 0.000 2.165 78 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 78 Y C 1.958 177.863 175.900 0.008 0.000 1.155 78 Y CA 1.956 60.037 58.100 -0.033 0.000 1.164 78 Y CB -0.257 38.164 38.460 -0.065 0.000 0.978 78 Y HN 0.262 nan 8.280 nan 0.000 0.513 79 I N -0.795 119.769 120.570 -0.009 0.000 2.353 79 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 79 I C 2.238 178.306 176.117 -0.081 0.000 1.119 79 I CA 1.553 62.830 61.300 -0.039 0.000 1.417 79 I CB -0.519 37.564 38.000 0.138 0.000 1.078 79 I HN 0.207 nan 8.210 nan 0.000 0.421 80 T N 1.353 115.878 114.554 -0.049 0.000 2.652 80 T HA -0.246 4.103 4.350 -0.002 0.000 0.267 80 T C 1.838 176.488 174.700 -0.083 0.000 1.039 80 T CA 2.039 64.112 62.100 -0.046 0.000 1.153 80 T CB -0.270 68.582 68.868 -0.027 0.000 0.863 80 T HN 0.469 nan 8.240 nan 0.000 0.428 81 K N 0.627 120.957 120.400 -0.117 0.000 2.148 81 K HA -0.039 4.280 4.320 -0.002 0.000 0.204 81 K C 2.341 178.831 176.600 -0.183 0.000 1.050 81 K CA 0.987 57.195 56.287 -0.131 0.000 0.942 81 K CB -0.090 32.341 32.500 -0.114 0.000 0.724 81 K HN 0.142 nan 8.250 nan 0.000 0.446 82 Q N 0.672 120.290 119.800 -0.303 0.000 2.083 82 Q HA -0.074 4.265 4.340 -0.002 0.000 0.198 82 Q C 2.198 178.098 176.000 -0.165 0.000 0.969 82 Q CA 2.249 57.868 55.803 -0.308 0.000 0.838 82 Q CB 0.047 28.475 28.738 -0.516 0.000 0.900 82 Q HN 0.710 nan 8.270 nan 0.000 0.436 83 T N -4.557 109.924 114.554 -0.123 0.000 3.037 83 T HA 0.251 4.600 4.350 -0.002 0.000 0.251 83 T C 1.367 176.040 174.700 -0.045 0.000 1.079 83 T CA 0.948 63.011 62.100 -0.062 0.000 1.067 83 T CB 0.497 69.348 68.868 -0.028 0.000 0.948 83 T HN 0.381 nan 8.240 nan 0.000 0.496 84 G N 0.871 109.639 108.800 -0.053 0.000 2.184 84 G HA2 -0.228 3.732 3.960 -0.002 0.000 0.264 84 G HA3 -0.228 3.732 3.960 -0.002 0.000 0.264 84 G C 0.052 174.939 174.900 -0.021 0.000 0.975 84 G CA 0.103 45.181 45.100 -0.036 0.000 0.642 84 G HN 0.771 nan 8.290 nan 0.000 0.536 85 V N 1.251 121.156 119.914 -0.014 0.000 2.383 85 V HA 0.713 4.832 4.120 -0.002 0.000 0.275 85 V C 0.836 176.932 176.094 0.003 0.000 1.036 85 V CA -0.329 61.971 62.300 0.001 0.000 0.889 85 V CB 1.390 33.221 31.823 0.013 0.000 0.985 85 V HN 1.057 nan 8.190 nan 0.000 0.459 86 A N 5.958 128.781 122.820 0.005 0.000 2.396 86 A HA 0.641 4.960 4.320 -0.002 0.000 0.279 86 A C -0.061 177.534 177.584 0.018 0.000 1.165 86 A CA -0.190 51.850 52.037 0.006 0.000 0.824 86 A CB 0.145 19.147 19.000 0.003 0.000 1.100 86 A HN 1.271 nan 8.150 nan 0.000 0.516 87 V N 0.796 120.723 119.914 0.023 0.000 3.074 87 V HA 0.959 5.078 4.120 -0.002 0.000 0.314 87 V C 0.023 176.135 176.094 0.030 0.000 1.117 87 V CA 0.006 62.328 62.300 0.037 0.000 1.014 87 V CB 1.459 33.315 31.823 0.056 0.000 1.057 87 V HN 1.161 nan 8.190 nan 0.000 0.438 88 T N -0.514 114.062 114.554 0.037 0.000 2.807 88 T HA 0.477 4.826 4.350 -0.002 0.000 0.277 88 T C 1.017 175.737 174.700 0.034 0.000 1.006 88 T CA -0.184 61.932 62.100 0.028 0.000 1.006 88 T CB 1.695 70.579 68.868 0.028 0.000 1.274 88 T HN 1.065 nan 8.240 nan 0.000 0.569 89 R N 0.224 120.738 120.500 0.023 0.000 2.193 89 R HA -0.060 4.279 4.340 -0.002 0.000 0.229 89 R C 0.797 177.131 176.300 0.056 0.000 1.110 89 R CA 1.566 57.680 56.100 0.023 0.000 0.988 89 R CB -0.767 29.537 30.300 0.007 0.000 0.871 89 R HN 0.509 nan 8.270 nan 0.000 0.458 90 D N 0.986 121.424 120.400 0.063 0.000 2.264 90 D HA -0.086 4.553 4.640 -0.002 0.000 0.208 90 D C 0.889 177.258 176.300 0.116 0.000 0.966 90 D CA 0.820 54.871 54.000 0.086 0.000 0.864 90 D CB -0.169 40.673 40.800 0.070 0.000 0.933 90 D HN 0.375 nan 8.370 nan 0.000 0.499 91 N N -0.044 118.723 118.700 0.111 0.000 2.336 91 N HA 0.035 4.774 4.740 -0.002 0.000 0.189 91 N C -0.013 175.586 175.510 0.148 0.000 1.113 91 N CA 0.076 53.213 53.050 0.145 0.000 0.858 91 N CB 1.131 39.693 38.487 0.125 0.000 0.970 91 N HN 0.154 nan 8.380 nan 0.000 0.471 92 L N 0.015 121.298 121.223 0.101 0.000 2.329 92 L HA 0.442 4.781 4.340 -0.002 0.000 0.279 92 L C -0.848 176.036 176.870 0.025 0.000 1.014 92 L CA -0.433 54.436 54.840 0.049 0.000 0.814 92 L CB 2.246 44.321 42.059 0.027 0.000 1.257 92 L HN 0.045 nan 8.230 nan 0.000 0.424 93 W N 4.215 125.268 121.300 -0.412 0.000 2.900 93 W HA 0.770 5.429 4.660 -0.001 0.000 0.336 93 W C -1.468 174.885 176.519 -0.277 0.000 1.064 93 W CA -0.871 56.176 57.345 -0.495 0.000 1.237 93 W CB 2.019 30.823 29.460 -1.094 0.000 1.391 93 W HN 0.593 nan 8.180 nan 0.000 0.468 94 A N 3.511 125.756 122.820 -0.959 0.000 2.340 94 A HA 0.947 5.266 4.320 -0.002 0.000 0.331 94 A C -1.133 176.112 177.584 -0.565 0.000 1.140 94 A CA -0.269 51.430 52.037 -0.564 0.000 0.801 94 A CB 1.509 20.253 19.000 -0.427 0.000 1.234 94 A HN 0.982 nan 8.150 nan 0.000 0.469 95 A N 0.666 123.405 122.820 -0.135 0.000 2.552 95 A HA 0.614 4.933 4.320 -0.002 0.000 0.288 95 A C 0.495 178.109 177.584 0.050 0.000 1.193 95 A CA -0.627 51.461 52.037 0.085 0.000 0.713 95 A CB 0.428 19.590 19.000 0.269 0.000 1.305 95 A HN 0.698 nan 8.150 nan 0.000 0.424 96 N N -0.198 118.559 118.700 0.095 0.000 2.364 96 N HA 0.037 4.776 4.740 -0.002 0.000 0.183 96 N C 0.640 176.189 175.510 0.064 0.000 1.022 96 N CA 1.641 54.721 53.050 0.051 0.000 0.883 96 N CB 0.177 38.700 38.487 0.060 0.000 0.965 96 N HN 0.946 nan 8.380 nan 0.000 0.438 97 G N -1.885 106.971 108.800 0.093 0.000 2.506 97 G HA2 0.201 4.160 3.960 -0.002 0.000 0.292 97 G HA3 0.201 4.160 3.960 -0.002 0.000 0.292 97 G C 0.135 175.102 174.900 0.113 0.000 1.425 97 G CA -0.415 44.738 45.100 0.089 0.000 0.788 97 G HN -0.094 nan 8.290 nan 0.000 0.490 98 S N -0.627 115.132 115.700 0.098 0.000 2.368 98 S HA -0.134 4.335 4.470 -0.002 0.000 0.225 98 S C 2.143 176.825 174.600 0.137 0.000 1.030 98 S CA 1.876 60.143 58.200 0.112 0.000 0.999 98 S CB -0.376 62.874 63.200 0.084 0.000 0.844 98 S HN 0.607 nan 8.310 nan 0.000 0.459 99 N N 0.539 119.303 118.700 0.107 0.000 2.166 99 N HA -0.148 4.591 4.740 -0.002 0.000 0.186 99 N C 1.879 177.468 175.510 0.131 0.000 1.019 99 N CA 1.177 54.289 53.050 0.103 0.000 0.856 99 N CB -0.060 38.445 38.487 0.031 0.000 0.993 99 N HN 0.494 nan 8.380 nan 0.000 0.426 100 E N 0.681 120.962 120.200 0.136 0.000 2.072 100 E HA -0.121 4.228 4.350 -0.002 0.000 0.190 100 E C 1.804 178.540 176.600 0.227 0.000 0.982 100 E CA 0.594 57.094 56.400 0.166 0.000 0.803 100 E CB 0.188 29.988 29.700 0.167 0.000 0.755 100 E HN 0.203 nan 8.360 nan 0.000 0.453 101 I N 1.417 122.144 120.570 0.261 0.000 2.118 101 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 101 I C 2.442 178.738 176.117 0.298 0.000 1.070 101 I CA 1.365 62.882 61.300 0.361 0.000 1.327 101 I CB -1.022 37.190 38.000 0.352 0.000 1.034 101 I HN 0.314 nan 8.210 nan 0.000 0.405 102 L N -0.324 121.045 121.223 0.243 0.000 2.093 102 L HA -0.233 4.107 4.340 -0.002 0.000 0.208 102 L C 2.639 179.651 176.870 0.236 0.000 1.085 102 L CA 1.150 56.137 54.840 0.246 0.000 0.755 102 L CB -0.657 41.579 42.059 0.294 0.000 0.904 102 L HN 0.355 nan 8.230 nan 0.000 0.435 103 Q N 0.145 120.068 119.800 0.205 0.000 2.030 103 Q HA -0.284 4.055 4.340 -0.002 0.000 0.204 103 Q C 2.271 178.366 176.000 0.159 0.000 0.986 103 Q CA 1.956 57.862 55.803 0.171 0.000 0.843 103 Q CB -0.011 28.807 28.738 0.134 0.000 0.904 103 Q HN 0.546 nan 8.270 nan 0.000 0.420 104 Q N -0.048 119.856 119.800 0.173 0.000 2.096 104 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 104 Q C 2.228 178.306 176.000 0.130 0.000 0.982 104 Q CA 1.388 57.277 55.803 0.143 0.000 0.850 104 Q CB -0.082 28.776 28.738 0.200 0.000 0.901 104 Q HN 0.400 nan 8.270 nan 0.000 0.422 105 L N 0.087 121.413 121.223 0.171 0.000 2.093 105 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 105 L C 2.218 179.227 176.870 0.232 0.000 1.085 105 L CA 0.841 55.800 54.840 0.198 0.000 0.755 105 L CB -0.254 41.846 42.059 0.068 0.000 0.904 105 L HN 0.248 nan 8.230 nan 0.000 0.435 106 L N -0.963 120.381 121.223 0.202 0.000 2.093 106 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 106 L C 2.654 179.609 176.870 0.141 0.000 1.085 106 L CA 1.130 56.097 54.840 0.211 0.000 0.755 106 L CB -0.355 41.857 42.059 0.254 0.000 0.904 106 L HN 0.313 nan 8.230 nan 0.000 0.435 107 Q N -0.513 119.344 119.800 0.096 0.000 2.084 107 Q HA -0.190 4.149 4.340 -0.002 0.000 0.202 107 Q C 2.355 178.325 176.000 -0.051 0.000 0.978 107 Q CA 1.696 57.521 55.803 0.036 0.000 0.844 107 Q CB -0.209 28.546 28.738 0.029 0.000 0.898 107 Q HN 0.573 nan 8.270 nan 0.000 0.426 108 A N -0.639 122.103 122.820 -0.130 0.000 1.935 108 A HA -0.017 4.302 4.320 -0.002 0.000 0.214 108 A C 1.196 178.409 177.584 -0.619 0.000 1.178 108 A CA 0.860 52.625 52.037 -0.452 0.000 0.640 108 A CB 0.040 18.640 19.000 -0.667 0.000 0.825 108 A HN 0.328 nan 8.150 nan 0.000 0.447 109 F N -1.793 118.170 119.950 0.022 0.000 2.767 109 F HA 0.359 4.884 4.527 -0.002 0.000 0.323 109 F C 1.521 177.345 175.800 0.041 0.000 1.091 109 F CA -0.064 57.951 58.000 0.024 0.000 1.192 109 F CB 0.302 39.320 39.000 0.030 0.000 1.056 109 F HN 0.271 nan 8.300 nan 0.000 0.571 110 G N -0.782 108.134 108.800 0.194 0.000 3.341 110 G HA2 0.572 4.531 3.960 -0.002 0.000 0.177 110 G HA3 0.572 4.531 3.960 -0.002 0.000 0.177 110 G C 0.395 175.370 174.900 0.126 0.000 1.236 110 G CA -0.052 45.153 45.100 0.174 0.000 0.888 110 G HN 0.510 nan 8.290 nan 0.000 0.644 111 G N -0.738 108.144 108.800 0.138 0.000 2.660 111 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.215 111 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.215 111 G C -2.922 172.042 174.900 0.108 0.000 1.345 111 G CA -0.289 44.883 45.100 0.120 0.000 0.877 111 G HN 0.676 nan 8.290 nan 0.000 0.549 112 P HA 0.316 nan 4.420 nan 0.000 0.260 112 P C 1.057 178.384 177.300 0.044 0.000 1.172 112 P CA 2.467 65.602 63.100 0.058 0.000 0.760 112 P CB 0.344 32.049 31.700 0.009 0.000 0.773 113 G N 2.394 111.221 108.800 0.044 0.000 2.184 113 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.264 113 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.264 113 G C 0.253 175.183 174.900 0.050 0.000 0.975 113 G CA -0.216 44.907 45.100 0.038 0.000 0.642 113 G HN 0.560 nan 8.290 nan 0.000 0.536 114 R N 0.030 120.572 120.500 0.069 0.000 2.873 114 R HA 0.713 5.053 4.340 -0.002 0.000 0.264 114 R C 0.027 176.389 176.300 0.105 0.000 1.026 114 R CA 0.044 56.194 56.100 0.083 0.000 1.002 114 R CB 1.591 31.949 30.300 0.096 0.000 1.174 114 R HN 0.366 nan 8.270 nan 0.000 0.488 115 T N -2.074 112.542 114.554 0.104 0.000 2.907 115 T HA 0.784 5.133 4.350 -0.002 0.000 0.292 115 T C -0.829 173.947 174.700 0.127 0.000 1.043 115 T CA -0.930 61.242 62.100 0.119 0.000 1.003 115 T CB 2.082 70.995 68.868 0.074 0.000 1.084 115 T HN 0.621 nan 8.240 nan 0.000 0.483 116 A N 2.283 125.191 122.820 0.147 0.000 2.356 116 A HA 0.772 5.091 4.320 -0.002 0.000 0.310 116 A C -0.961 176.594 177.584 -0.048 0.000 1.075 116 A CA -0.898 51.185 52.037 0.077 0.000 0.746 116 A CB 1.200 20.251 19.000 0.085 0.000 1.221 116 A HN 1.093 nan 8.150 nan 0.000 0.443 117 L N 2.789 123.975 121.223 -0.061 0.000 2.322 117 L HA 0.887 5.226 4.340 -0.002 0.000 0.281 117 L C 0.201 176.907 176.870 -0.274 0.000 1.014 117 L CA -0.082 54.645 54.840 -0.188 0.000 0.815 117 L CB 1.817 43.763 42.059 -0.188 0.000 1.247 117 L HN 0.845 nan 8.230 nan 0.000 0.421 118 G N 2.698 111.239 108.800 -0.431 0.000 2.733 118 G HA2 0.621 4.580 3.960 -0.002 0.000 0.288 118 G HA3 0.621 4.580 3.960 -0.002 0.000 0.288 118 G C -1.927 172.605 174.900 -0.613 0.000 1.373 118 G CA -0.556 44.285 45.100 -0.431 0.000 0.895 118 G HN 0.371 nan 8.290 nan 0.000 0.479 119 F N 0.489 120.410 119.950 -0.048 0.000 2.467 119 F HA 0.469 4.995 4.527 -0.002 0.000 0.336 119 F C 0.256 176.023 175.800 -0.054 0.000 1.123 119 F CA -0.816 57.161 58.000 -0.038 0.000 0.964 119 F CB 2.395 41.385 39.000 -0.018 0.000 1.136 119 F HN 0.033 nan 8.300 nan 0.000 0.447 120 Q N 4.442 124.295 119.800 0.089 0.000 2.222 120 Q HA 0.405 4.744 4.340 -0.002 0.000 0.252 120 Q C -2.554 173.472 176.000 0.043 0.000 0.926 120 Q CA -2.179 53.632 55.803 0.013 0.000 0.899 120 Q CB 1.860 30.581 28.738 -0.029 0.000 1.250 120 Q HN 0.259 nan 8.270 nan 0.000 0.441 121 P HA 0.174 nan 4.420 nan 0.000 0.285 121 P C -0.795 176.427 177.300 -0.130 0.000 1.259 121 P CA -0.179 62.862 63.100 -0.099 0.000 0.794 121 P CB 1.292 32.909 31.700 -0.138 0.000 0.940 122 S N 2.386 117.982 115.700 -0.173 0.000 2.546 122 S HA 0.431 4.900 4.470 -0.002 0.000 0.274 122 S C -0.391 174.095 174.600 -0.190 0.000 1.121 122 S CA -0.447 57.680 58.200 -0.120 0.000 0.887 122 S CB 0.810 63.990 63.200 -0.033 0.000 1.094 122 S HN 0.257 nan 8.310 nan 0.000 0.474 123 Y N 2.114 122.404 120.300 -0.017 0.000 2.462 123 Y HA 0.222 4.772 4.550 -0.001 0.000 0.261 123 Y C 2.397 178.318 175.900 0.035 0.000 1.146 123 Y CA 0.460 58.564 58.100 0.006 0.000 1.283 123 Y CB 0.242 38.717 38.460 0.026 0.000 1.090 123 Y HN 0.635 nan 8.280 nan 0.000 0.526 124 S N -0.232 115.547 115.700 0.133 0.000 2.371 124 S HA -0.092 4.377 4.470 -0.002 0.000 0.224 124 S C 1.110 175.664 174.600 -0.076 0.000 1.029 124 S CA 0.923 59.171 58.200 0.079 0.000 0.978 124 S CB -0.205 63.050 63.200 0.092 0.000 0.833 124 S HN 0.310 nan 8.310 nan 0.000 0.466 125 M N 2.730 122.168 119.600 -0.269 0.000 3.396 125 M HA 0.150 4.629 4.480 -0.002 0.000 0.255 125 M C -0.059 176.288 176.300 0.078 0.000 1.398 125 M CA -0.032 55.032 55.300 -0.393 0.000 1.554 125 M CB -0.219 31.868 32.600 -0.855 0.000 1.070 125 M HN 0.230 nan 8.290 nan 0.000 0.587 126 H N 3.656 122.790 119.070 0.107 0.000 3.034 126 H HA 0.044 4.599 4.556 -0.001 0.000 0.324 126 H C -1.714 173.711 175.328 0.162 0.000 1.015 126 H CA -0.507 55.623 56.048 0.137 0.000 1.429 126 H CB 1.160 30.990 29.762 0.113 0.000 1.429 126 H HN 0.304 nan 8.280 nan 0.000 0.585 127 P HA -0.128 nan 4.420 nan 0.000 0.218 127 P C 1.816 179.085 177.300 -0.052 0.000 1.148 127 P CA 0.953 63.990 63.100 -0.106 0.000 0.822 127 P CB 0.233 31.834 31.700 -0.165 0.000 0.784 128 I N -1.229 119.475 120.570 0.222 0.000 2.454 128 I HA -0.206 3.963 4.170 -0.002 0.000 0.254 128 I C 2.214 178.351 176.117 0.035 0.000 1.156 128 I CA 1.084 62.464 61.300 0.134 0.000 1.433 128 I CB -0.408 37.697 38.000 0.175 0.000 1.082 128 I HN -0.065 nan 8.210 nan 0.000 0.432 129 L N 0.352 121.636 121.223 0.102 0.000 2.017 129 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 129 L C 2.899 179.709 176.870 -0.101 0.000 1.073 129 L CA 1.364 56.261 54.840 0.094 0.000 0.745 129 L CB -0.782 41.470 42.059 0.321 0.000 0.894 129 L HN 0.216 nan 8.230 nan 0.000 0.432 130 A N 0.283 122.778 122.820 -0.542 0.000 1.892 130 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 130 A C 2.351 179.668 177.584 -0.445 0.000 1.188 130 A CA 1.845 53.363 52.037 -0.865 0.000 0.631 130 A CB -0.391 17.711 19.000 -1.496 0.000 0.822 130 A HN 0.321 nan 8.150 nan 0.000 0.447 131 K N -1.100 119.080 120.400 -0.368 0.000 2.057 131 K HA -0.080 4.239 4.320 -0.002 0.000 0.206 131 K C 2.141 178.466 176.600 -0.458 0.000 1.050 131 K CA 1.191 57.269 56.287 -0.348 0.000 0.935 131 K CB -0.509 31.864 32.500 -0.212 0.000 0.715 131 K HN 0.476 nan 8.250 nan 0.000 0.439 132 G N 1.243 109.879 108.800 -0.274 0.000 2.421 132 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 132 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 132 G C 1.575 176.364 174.900 -0.186 0.000 1.143 132 G CA 1.397 46.378 45.100 -0.199 0.000 0.784 132 G HN 0.447 nan 8.290 nan 0.000 0.541 133 T N -3.893 110.567 114.554 -0.158 0.000 3.044 133 T HA 0.113 4.462 4.350 -0.002 0.000 0.250 133 T C 1.057 175.785 174.700 0.047 0.000 1.081 133 T CA 0.600 62.697 62.100 -0.006 0.000 1.040 133 T CB -0.232 68.679 68.868 0.072 0.000 0.962 133 T HN 0.472 nan 8.240 nan 0.000 0.506 134 H N 0.799 119.858 119.070 -0.019 0.000 2.903 134 H HA -0.109 4.446 4.556 -0.002 0.000 0.285 134 H C -0.731 174.594 175.328 -0.005 0.000 1.231 134 H CA 1.068 57.101 56.048 -0.025 0.000 1.135 134 H CB -2.515 27.241 29.762 -0.010 0.000 1.328 134 H HN 0.450 nan 8.280 nan 0.000 0.388 135 T N 1.033 115.607 114.554 0.033 0.000 2.799 135 T HA 0.260 4.609 4.350 -0.002 0.000 0.286 135 T C 0.616 175.343 174.700 0.044 0.000 0.973 135 T CA -0.659 61.508 62.100 0.113 0.000 1.035 135 T CB 2.503 71.535 68.868 0.274 0.000 0.932 135 T HN 0.278 nan 8.240 nan 0.000 0.469 136 E N 2.950 123.219 120.200 0.115 0.000 2.259 136 E HA 0.206 4.555 4.350 -0.002 0.000 0.281 136 E C -0.916 175.864 176.600 0.300 0.000 1.037 136 E CA -0.520 55.943 56.400 0.104 0.000 0.854 136 E CB 0.352 30.098 29.700 0.077 0.000 1.051 136 E HN 0.293 nan 8.360 nan 0.000 0.409 137 F N 4.635 124.568 119.950 -0.028 0.000 2.404 137 F HA 0.403 4.929 4.527 -0.002 0.000 0.345 137 F C 0.460 176.220 175.800 -0.066 0.000 1.110 137 F CA -1.135 56.831 58.000 -0.056 0.000 1.130 137 F CB 0.672 39.617 39.000 -0.092 0.000 1.129 137 F HN 0.356 nan 8.300 nan 0.000 0.500 138 I N 2.697 123.306 120.570 0.065 0.000 2.441 138 I HA 0.605 4.774 4.170 -0.002 0.000 0.295 138 I C -0.301 175.751 176.117 -0.108 0.000 0.994 138 I CA -0.818 60.469 61.300 -0.022 0.000 1.144 138 I CB 1.781 39.755 38.000 -0.043 0.000 1.314 138 I HN 0.624 nan 8.210 nan 0.000 0.445 139 A N 6.186 128.948 122.820 -0.097 0.000 2.330 139 A HA 0.838 5.157 4.320 -0.002 0.000 0.327 139 A C -0.934 176.573 177.584 -0.129 0.000 1.155 139 A CA -0.503 51.454 52.037 -0.134 0.000 0.803 139 A CB 1.396 20.346 19.000 -0.083 0.000 1.208 139 A HN 0.434 nan 8.150 nan 0.000 0.477 140 V N 1.704 121.515 119.914 -0.172 0.000 2.531 140 V HA 0.455 4.574 4.120 -0.002 0.000 0.301 140 V C 0.537 176.665 176.094 0.057 0.000 1.034 140 V CA -0.607 61.651 62.300 -0.070 0.000 0.865 140 V CB 1.740 33.492 31.823 -0.118 0.000 0.995 140 V HN 0.980 nan 8.190 nan 0.000 0.424 141 S N 4.832 120.570 115.700 0.063 0.000 2.549 141 S HA 0.399 4.868 4.470 -0.002 0.000 0.279 141 S C 0.489 175.154 174.600 0.108 0.000 1.321 141 S CA -0.393 57.845 58.200 0.064 0.000 1.054 141 S CB 0.309 63.520 63.200 0.018 0.000 0.899 141 S HN 0.666 nan 8.310 nan 0.000 0.497 142 R N 1.969 122.525 120.500 0.095 0.000 2.893 142 R HA 0.330 4.669 4.340 -0.002 0.000 0.279 142 R C 1.135 177.415 176.300 -0.033 0.000 1.076 142 R CA 0.351 56.477 56.100 0.043 0.000 1.203 142 R CB -0.024 30.305 30.300 0.049 0.000 1.137 142 R HN 0.754 nan 8.270 nan 0.000 0.541 143 G N -0.849 107.912 108.800 -0.064 0.000 2.580 143 G HA2 0.319 4.278 3.960 -0.002 0.000 0.278 143 G HA3 0.319 4.278 3.960 -0.002 0.000 0.278 143 G C 0.665 175.445 174.900 -0.200 0.000 1.212 143 G CA -0.025 45.017 45.100 -0.096 0.000 0.939 143 G HN 0.647 nan 8.290 nan 0.000 0.513 144 A N -0.146 122.562 122.820 -0.186 0.000 2.084 144 A HA -0.097 4.222 4.320 -0.002 0.000 0.221 144 A C 1.769 179.158 177.584 -0.326 0.000 1.161 144 A CA 2.192 54.073 52.037 -0.259 0.000 0.653 144 A CB -0.326 18.597 19.000 -0.128 0.000 0.802 144 A HN 0.631 nan 8.150 nan 0.000 0.457 145 D N -3.163 117.133 120.400 -0.173 0.000 2.328 145 D HA 0.118 4.758 4.640 -0.002 0.000 0.221 145 D C 0.250 176.615 176.300 0.107 0.000 1.072 145 D CA -0.266 53.722 54.000 -0.019 0.000 0.850 145 D CB -0.695 40.127 40.800 0.035 0.000 0.922 145 D HN 0.336 nan 8.370 nan 0.000 0.516 146 F N -0.480 119.475 119.950 0.009 0.000 2.914 146 F HA -0.274 4.252 4.527 -0.001 0.000 0.304 146 F C 0.571 176.347 175.800 -0.039 0.000 0.712 146 F CA 0.406 58.392 58.000 -0.023 0.000 1.211 146 F CB -1.814 37.168 39.000 -0.030 0.000 1.515 146 F HN 0.025 nan 8.300 nan 0.000 0.350 147 R N 0.373 120.917 120.500 0.075 0.000 2.536 147 R HA 0.653 4.992 4.340 -0.002 0.000 0.279 147 R C 0.367 176.637 176.300 -0.051 0.000 1.001 147 R CA -1.166 54.941 56.100 0.013 0.000 1.027 147 R CB 1.140 31.441 30.300 0.002 0.000 1.096 147 R HN 0.080 nan 8.270 nan 0.000 0.502 148 I N 1.854 122.350 120.570 -0.123 0.000 2.668 148 I HA -0.128 4.041 4.170 -0.002 0.000 0.285 148 I C 0.546 176.562 176.117 -0.168 0.000 1.168 148 I CA 0.572 61.725 61.300 -0.244 0.000 1.424 148 I CB 0.146 37.858 38.000 -0.480 0.000 1.377 148 I HN 0.406 nan 8.210 nan 0.000 0.560 149 D N 8.024 128.351 120.400 -0.122 0.000 2.365 149 D HA 0.081 4.720 4.640 -0.002 0.000 0.237 149 D C 0.791 177.050 176.300 -0.069 0.000 1.190 149 D CA -0.373 53.586 54.000 -0.068 0.000 0.867 149 D CB 1.092 41.876 40.800 -0.027 0.000 1.050 149 D HN 0.404 nan 8.370 nan 0.000 0.491 150 M N 2.423 121.979 119.600 -0.073 0.000 2.254 150 M HA -0.098 4.381 4.480 -0.002 0.000 0.265 150 M C 1.026 177.313 176.300 -0.022 0.000 1.066 150 M CA 0.844 56.103 55.300 -0.068 0.000 1.123 150 M CB -0.366 32.196 32.600 -0.063 0.000 1.388 150 M HN 0.376 nan 8.290 nan 0.000 0.425 151 D N 0.175 120.568 120.400 -0.011 0.000 2.084 151 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 151 D C 2.143 178.456 176.300 0.021 0.000 0.985 151 D CA 1.239 55.242 54.000 0.004 0.000 0.826 151 D CB -0.465 40.335 40.800 0.001 0.000 0.978 151 D HN 0.246 nan 8.370 nan 0.000 0.456 152 V N 1.069 121.001 119.914 0.029 0.000 2.295 152 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 152 V C 2.189 178.345 176.094 0.104 0.000 1.049 152 V CA 2.508 64.841 62.300 0.056 0.000 1.024 152 V CB -0.708 31.150 31.823 0.058 0.000 0.648 152 V HN 0.167 nan 8.190 nan 0.000 0.447 153 A N 0.463 123.366 122.820 0.138 0.000 1.869 153 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 153 A C 2.235 179.925 177.584 0.176 0.000 1.203 153 A CA 2.614 54.814 52.037 0.271 0.000 0.638 153 A CB -0.905 18.144 19.000 0.081 0.000 0.831 153 A HN 0.659 nan 8.150 nan 0.000 0.450 154 L N -1.294 119.981 121.223 0.086 0.000 2.093 154 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 154 L C 2.643 179.542 176.870 0.047 0.000 1.085 154 L CA 1.601 56.475 54.840 0.057 0.000 0.755 154 L CB -0.646 41.429 42.059 0.027 0.000 0.904 154 L HN 0.600 nan 8.230 nan 0.000 0.435 155 E N 0.344 120.570 120.200 0.044 0.000 2.058 155 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 155 E C 2.087 178.707 176.600 0.033 0.000 0.997 155 E CA 1.268 57.687 56.400 0.033 0.000 0.801 155 E CB 0.214 29.930 29.700 0.028 0.000 0.746 155 E HN 0.357 nan 8.360 nan 0.000 0.450 156 E N 0.484 120.710 120.200 0.043 0.000 2.051 156 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 156 E C 2.252 178.862 176.600 0.016 0.000 0.991 156 E CA 0.893 57.308 56.400 0.025 0.000 0.799 156 E CB -0.313 29.401 29.700 0.024 0.000 0.748 156 E HN 0.444 nan 8.360 nan 0.000 0.449 157 I N 0.787 121.377 120.570 0.033 0.000 2.226 157 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 157 I C 2.599 178.727 176.117 0.018 0.000 1.100 157 I CA 1.186 62.501 61.300 0.024 0.000 1.374 157 I CB -0.222 37.806 38.000 0.048 0.000 1.057 157 I HN 0.006 nan 8.210 nan 0.000 0.413 158 R N 0.614 121.127 120.500 0.022 0.000 2.092 158 R HA -0.100 4.239 4.340 -0.002 0.000 0.231 158 R C 2.466 178.775 176.300 0.014 0.000 1.119 158 R CA 1.364 57.474 56.100 0.017 0.000 0.970 158 R CB -0.440 29.870 30.300 0.018 0.000 0.864 158 R HN 0.375 nan 8.270 nan 0.000 0.440 159 A N 1.654 124.481 122.820 0.013 0.000 1.858 159 A HA -0.152 4.167 4.320 -0.002 0.000 0.216 159 A C 1.839 179.428 177.584 0.008 0.000 1.190 159 A CA 1.338 53.381 52.037 0.010 0.000 0.617 159 A CB -0.129 18.877 19.000 0.009 0.000 0.827 159 A HN 0.081 nan 8.150 nan 0.000 0.443 160 K N -0.902 119.501 120.400 0.005 0.000 2.361 160 K HA 0.032 4.351 4.320 -0.002 0.000 0.196 160 K C -0.191 176.413 176.600 0.007 0.000 1.039 160 K CA 0.227 56.516 56.287 0.003 0.000 1.001 160 K CB 0.148 32.644 32.500 -0.006 0.000 0.795 160 K HN 0.483 nan 8.250 nan 0.000 0.495 161 Q N 0.538 120.343 119.800 0.008 0.000 2.439 161 Q HA -0.136 4.203 4.340 -0.002 0.000 0.325 161 Q C -2.326 173.682 176.000 0.013 0.000 1.372 161 Q CA 0.561 56.371 55.803 0.011 0.000 0.909 161 Q CB -1.857 26.889 28.738 0.014 0.000 1.167 161 Q HN 0.334 nan 8.270 nan 0.000 0.418 162 P HA 0.077 nan 4.420 nan 0.000 0.275 162 P C 0.051 177.362 177.300 0.018 0.000 1.227 162 P CA -0.008 63.100 63.100 0.012 0.000 0.781 162 P CB 0.568 32.264 31.700 -0.007 0.000 0.906 163 D N 1.217 121.640 120.400 0.038 0.000 2.224 163 D HA 0.045 4.684 4.640 -0.002 0.000 0.205 163 D C 0.439 176.754 176.300 0.025 0.000 0.965 163 D CA 1.186 55.215 54.000 0.048 0.000 0.852 163 D CB -0.040 40.811 40.800 0.084 0.000 0.947 163 D HN 0.362 nan 8.370 nan 0.000 0.494 164 I N 0.411 120.990 120.570 0.016 0.000 2.569 164 I HA 0.269 4.438 4.170 -0.002 0.000 0.290 164 I C -1.146 174.949 176.117 -0.037 0.000 1.088 164 I CA -0.959 60.314 61.300 -0.045 0.000 1.047 164 I CB 2.914 40.907 38.000 -0.013 0.000 1.237 164 I HN -0.350 nan 8.210 nan 0.000 0.421 165 V N 5.701 125.554 119.914 -0.102 0.000 2.495 165 V HA 0.447 4.566 4.120 -0.002 0.000 0.298 165 V C -0.731 175.303 176.094 -0.099 0.000 1.031 165 V CA -0.574 61.701 62.300 -0.041 0.000 0.871 165 V CB 1.751 33.567 31.823 -0.011 0.000 0.988 165 V HN 0.362 nan 8.190 nan 0.000 0.432 166 F N 3.377 123.271 119.950 -0.093 0.000 2.420 166 F HA 0.664 5.190 4.527 -0.002 0.000 0.342 166 F C 0.077 175.924 175.800 0.078 0.000 1.113 166 F CA -0.528 57.441 58.000 -0.053 0.000 1.059 166 F CB 1.939 40.872 39.000 -0.111 0.000 1.128 166 F HN 0.165 nan 8.300 nan 0.000 0.475 167 V N 2.786 122.825 119.914 0.209 0.000 2.482 167 V HA 0.371 4.490 4.120 -0.002 0.000 0.295 167 V C -0.455 175.729 176.094 0.149 0.000 1.026 167 V CA -0.775 61.640 62.300 0.192 0.000 0.856 167 V CB 1.853 33.720 31.823 0.074 0.000 1.001 167 V HN 0.747 nan 8.190 nan 0.000 0.424 168 T N 2.917 117.573 114.554 0.170 0.000 2.767 168 T HA 0.584 4.933 4.350 -0.002 0.000 0.284 168 T C -0.062 174.711 174.700 0.121 0.000 0.973 168 T CA -0.316 61.880 62.100 0.161 0.000 0.996 168 T CB 1.325 70.308 68.868 0.193 0.000 0.927 168 T HN 0.730 nan 8.240 nan 0.000 0.456 169 T N 4.670 119.296 114.554 0.119 0.000 3.483 169 T HA 0.435 4.784 4.350 -0.002 0.000 0.329 169 T C -2.977 171.793 174.700 0.117 0.000 1.014 169 T CA -1.461 60.694 62.100 0.091 0.000 1.056 169 T CB 0.974 69.866 68.868 0.040 0.000 1.090 169 T HN 0.176 nan 8.240 nan 0.000 0.460 170 P HA 0.211 nan 4.420 nan 0.000 0.268 170 P C -0.489 176.909 177.300 0.164 0.000 1.205 170 P CA -0.282 62.878 63.100 0.100 0.000 0.771 170 P CB 0.349 32.072 31.700 0.037 0.000 0.858 171 N N 2.391 121.155 118.700 0.107 0.000 2.530 171 N HA 0.075 4.814 4.740 -0.002 0.000 0.273 171 N C -0.361 175.270 175.510 0.202 0.000 1.173 171 N CA -0.211 52.919 53.050 0.133 0.000 0.967 171 N CB 0.170 38.690 38.487 0.055 0.000 1.109 171 N HN 0.227 nan 8.380 nan 0.000 0.453 172 N N 2.312 121.132 118.700 0.199 0.000 2.392 172 N HA 0.408 5.147 4.740 -0.002 0.000 0.283 172 N C -2.279 173.246 175.510 0.024 0.000 1.003 172 N CA -2.229 50.874 53.050 0.088 0.000 0.892 172 N CB 1.884 40.445 38.487 0.124 0.000 1.193 172 N HN 0.441 nan 8.380 nan 0.000 0.487 173 P HA 0.074 nan 4.420 nan 0.000 0.261 173 P C 0.672 177.730 177.300 -0.404 0.000 1.268 173 P CA 0.454 63.345 63.100 -0.350 0.000 0.833 173 P CB 0.204 31.727 31.700 -0.295 0.000 1.231 174 T N -4.687 109.617 114.554 -0.416 0.000 3.014 174 T HA 0.210 4.559 4.350 -0.002 0.000 0.263 174 T C 1.743 176.426 174.700 -0.029 0.000 1.078 174 T CA 1.201 62.992 62.100 -0.515 0.000 1.135 174 T CB -1.028 67.562 68.868 -0.464 0.000 0.895 174 T HN 0.179 nan 8.240 nan 0.000 0.480 175 G N 1.361 110.222 108.800 0.102 0.000 2.205 175 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.261 175 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.261 175 G C -0.126 174.720 174.900 -0.090 0.000 0.980 175 G CA 0.249 45.266 45.100 -0.139 0.000 0.632 175 G HN 0.880 nan 8.290 nan 0.000 0.533 176 D N 0.795 121.179 120.400 -0.025 0.000 2.425 176 D HA 0.422 5.061 4.640 -0.002 0.000 0.247 176 D C 1.014 177.314 176.300 -0.000 0.000 1.147 176 D CA 0.459 54.457 54.000 -0.002 0.000 0.879 176 D CB 1.094 41.907 40.800 0.022 0.000 1.179 176 D HN 0.896 nan 8.370 nan 0.000 0.456 177 V N 1.291 121.204 119.914 -0.002 0.000 2.617 177 V HA 0.643 4.762 4.120 -0.002 0.000 0.298 177 V C 0.148 176.237 176.094 -0.009 0.000 1.048 177 V CA -0.663 61.639 62.300 0.002 0.000 0.964 177 V CB 1.652 33.477 31.823 0.004 0.000 1.004 177 V HN 0.560 nan 8.190 nan 0.000 0.466 178 T N 3.249 117.792 114.554 -0.017 0.000 2.797 178 T HA 0.510 4.859 4.350 -0.002 0.000 0.279 178 T C 0.318 174.999 174.700 -0.031 0.000 0.991 178 T CA -0.062 62.014 62.100 -0.040 0.000 0.979 178 T CB 1.290 70.116 68.868 -0.070 0.000 0.943 178 T HN 1.265 nan 8.240 nan 0.000 0.444 179 S N 3.109 118.790 115.700 -0.032 0.000 2.584 179 S HA 0.205 4.674 4.470 -0.002 0.000 0.270 179 S C 1.467 176.051 174.600 -0.026 0.000 1.346 179 S CA -0.726 57.460 58.200 -0.022 0.000 1.018 179 S CB 0.188 63.376 63.200 -0.019 0.000 0.899 179 S HN 0.631 nan 8.310 nan 0.000 0.542 180 L N 0.652 121.866 121.223 -0.015 0.000 2.141 180 L HA -0.082 4.257 4.340 -0.002 0.000 0.209 180 L C 2.043 178.905 176.870 -0.012 0.000 1.094 180 L CA 1.248 56.080 54.840 -0.013 0.000 0.763 180 L CB -0.755 41.306 42.059 0.004 0.000 0.908 180 L HN 0.665 nan 8.230 nan 0.000 0.437 181 D N 0.176 120.572 120.400 -0.007 0.000 2.104 181 D HA -0.193 4.446 4.640 -0.002 0.000 0.194 181 D C 1.836 178.122 176.300 -0.023 0.000 0.994 181 D CA 1.215 55.213 54.000 -0.004 0.000 0.830 181 D CB -0.124 40.675 40.800 -0.002 0.000 0.959 181 D HN 0.230 nan 8.370 nan 0.000 0.452 182 D N -0.272 120.106 120.400 -0.038 0.000 2.117 182 D HA -0.081 4.558 4.640 -0.002 0.000 0.198 182 D C 2.287 178.539 176.300 -0.079 0.000 0.982 182 D CA 0.365 54.330 54.000 -0.060 0.000 0.828 182 D CB -0.204 40.552 40.800 -0.073 0.000 0.967 182 D HN 0.051 nan 8.370 nan 0.000 0.464 183 V N 1.471 121.336 119.914 -0.081 0.000 2.287 183 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 183 V C 2.336 178.338 176.094 -0.155 0.000 1.053 183 V CA 1.664 63.900 62.300 -0.107 0.000 1.027 183 V CB -0.427 31.340 31.823 -0.092 0.000 0.646 183 V HN 0.220 nan 8.190 nan 0.000 0.447 184 E N -0.401 119.720 120.200 -0.132 0.000 2.110 184 E HA -0.262 4.087 4.350 -0.002 0.000 0.193 184 E C 2.445 178.969 176.600 -0.127 0.000 0.988 184 E CA 1.167 57.463 56.400 -0.173 0.000 0.804 184 E CB -0.139 29.573 29.700 0.019 0.000 0.745 184 E HN 0.402 nan 8.360 nan 0.000 0.458 185 R N 0.689 121.149 120.500 -0.066 0.000 2.080 185 R HA -0.132 4.207 4.340 -0.002 0.000 0.236 185 R C 2.249 178.515 176.300 -0.057 0.000 1.137 185 R CA 1.245 57.320 56.100 -0.042 0.000 0.943 185 R CB -0.378 29.901 30.300 -0.034 0.000 0.846 185 R HN 0.166 nan 8.270 nan 0.000 0.431 186 I N -0.055 120.469 120.570 -0.076 0.000 2.208 186 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 186 I C 1.994 178.055 176.117 -0.093 0.000 1.097 186 I CA 1.359 62.626 61.300 -0.054 0.000 1.363 186 I CB -0.235 37.741 38.000 -0.040 0.000 1.051 186 I HN 0.162 nan 8.210 nan 0.000 0.413 187 I N 0.540 120.992 120.570 -0.197 0.000 2.226 187 I HA -0.316 3.853 4.170 -0.002 0.000 0.245 187 I C 2.044 178.057 176.117 -0.173 0.000 1.100 187 I CA 1.789 62.916 61.300 -0.287 0.000 1.374 187 I CB -0.561 37.034 38.000 -0.674 0.000 1.057 187 I HN 0.266 nan 8.210 nan 0.000 0.413 188 N N 0.063 118.694 118.700 -0.114 0.000 2.223 188 N HA -0.155 4.584 4.740 -0.002 0.000 0.185 188 N C 1.799 177.317 175.510 0.014 0.000 1.016 188 N CA 1.523 54.583 53.050 0.016 0.000 0.863 188 N CB 0.066 38.589 38.487 0.061 0.000 0.983 188 N HN 0.345 nan 8.380 nan 0.000 0.429 189 V N -2.227 117.684 119.914 -0.004 0.000 2.878 189 V HA 0.328 4.447 4.120 -0.002 0.000 0.250 189 V C 0.830 176.926 176.094 0.003 0.000 1.075 189 V CA 0.133 62.438 62.300 0.007 0.000 1.096 189 V CB -0.867 30.963 31.823 0.012 0.000 0.724 189 V HN 0.121 nan 8.190 nan 0.000 0.467 190 A N 3.046 125.859 122.820 -0.013 0.000 2.522 190 A HA 0.410 4.729 4.320 -0.002 0.000 0.256 190 A C -0.556 177.021 177.584 -0.011 0.000 1.086 190 A CA -0.278 51.748 52.037 -0.018 0.000 0.763 190 A CB -0.201 18.771 19.000 -0.047 0.000 1.024 190 A HN 0.521 nan 8.150 nan 0.000 0.502 191 P HA 0.031 nan 4.420 nan 0.000 0.230 191 P C 1.076 178.379 177.300 0.005 0.000 1.168 191 P CA 1.477 64.581 63.100 0.007 0.000 0.793 191 P CB 0.466 32.173 31.700 0.012 0.000 0.851 192 G N 0.901 109.696 108.800 -0.008 0.000 2.968 192 G HA2 0.497 4.456 3.960 -0.002 0.000 0.206 192 G HA3 0.497 4.456 3.960 -0.002 0.000 0.206 192 G C 0.229 175.095 174.900 -0.057 0.000 2.051 192 G CA -0.166 44.927 45.100 -0.011 0.000 0.773 192 G HN 0.270 nan 8.290 nan 0.000 0.741 193 I N -1.822 118.678 120.570 -0.116 0.000 2.957 193 I HA 0.817 4.986 4.170 -0.002 0.000 0.310 193 I C -1.271 174.711 176.117 -0.227 0.000 1.063 193 I CA -1.223 59.957 61.300 -0.200 0.000 1.033 193 I CB 2.526 40.309 38.000 -0.361 0.000 1.230 193 I HN 0.141 nan 8.210 nan 0.000 0.447 194 V N 4.256 123.998 119.914 -0.287 0.000 2.577 194 V HA 0.460 4.579 4.120 -0.002 0.000 0.303 194 V C -0.275 175.578 176.094 -0.401 0.000 1.042 194 V CA -0.356 61.766 62.300 -0.296 0.000 0.872 194 V CB 1.740 33.429 31.823 -0.224 0.000 0.998 194 V HN 0.538 nan 8.190 nan 0.000 0.423 195 I N 4.806 125.080 120.570 -0.493 0.000 2.328 195 I HA 0.379 4.548 4.170 -0.002 0.000 0.287 195 I C -0.387 175.534 176.117 -0.327 0.000 1.012 195 I CA -0.662 60.321 61.300 -0.528 0.000 1.195 195 I CB 1.702 39.192 38.000 -0.850 0.000 1.350 195 I HN 0.284 nan 8.210 nan 0.000 0.464 196 V N 5.220 125.005 119.914 -0.215 0.000 2.364 196 V HA 0.149 4.268 4.120 -0.002 0.000 0.272 196 V C -0.061 176.003 176.094 -0.050 0.000 1.036 196 V CA -0.367 61.874 62.300 -0.098 0.000 0.880 196 V CB 1.424 33.199 31.823 -0.081 0.000 0.991 196 V HN 0.606 nan 8.190 nan 0.000 0.460 197 D N 4.260 124.678 120.400 0.030 0.000 2.396 197 D HA 0.213 4.852 4.640 -0.002 0.000 0.225 197 D C 0.384 176.735 176.300 0.085 0.000 1.121 197 D CA -0.219 53.825 54.000 0.073 0.000 0.853 197 D CB 0.959 41.860 40.800 0.168 0.000 1.043 197 D HN 0.635 nan 8.370 nan 0.000 0.500 198 E N 2.618 122.843 120.200 0.041 0.000 2.723 198 E HA 0.219 4.568 4.350 -0.002 0.000 0.219 198 E C 1.151 177.771 176.600 0.034 0.000 1.060 198 E CA -0.401 56.032 56.400 0.056 0.000 1.291 198 E CB 0.751 30.468 29.700 0.029 0.000 1.265 198 E HN 0.542 nan 8.360 nan 0.000 0.438 199 A N 0.171 122.998 122.820 0.012 0.000 1.948 199 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 199 A C 1.205 178.654 177.584 -0.226 0.000 1.177 199 A CA 1.430 53.375 52.037 -0.154 0.000 0.636 199 A CB -0.373 18.466 19.000 -0.267 0.000 0.815 199 A HN 0.385 nan 8.150 nan 0.000 0.449 200 Y N -1.155 119.266 120.300 0.203 0.000 2.524 200 Y HA 0.462 5.012 4.550 -0.001 0.000 0.266 200 Y C 2.201 178.229 175.900 0.213 0.000 1.180 200 Y CA -0.225 58.048 58.100 0.288 0.000 1.244 200 Y CB -0.294 38.330 38.460 0.274 0.000 1.125 200 Y HN 0.307 nan 8.280 nan 0.000 0.524 201 A N 0.008 122.937 122.820 0.182 0.000 1.972 201 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 201 A C 1.953 179.555 177.584 0.030 0.000 1.169 201 A CA 1.590 53.690 52.037 0.105 0.000 0.635 201 A CB -0.239 18.801 19.000 0.067 0.000 0.810 201 A HN 0.340 nan 8.150 nan 0.000 0.446 202 E N -0.516 119.641 120.200 -0.072 0.000 2.187 202 E HA -0.195 4.154 4.350 -0.002 0.000 0.199 202 E C 1.089 177.491 176.600 -0.330 0.000 1.004 202 E CA 1.502 57.746 56.400 -0.261 0.000 0.813 202 E CB -0.430 28.975 29.700 -0.491 0.000 0.736 202 E HN 0.743 nan 8.360 nan 0.000 0.468 203 F N -0.503 119.478 119.950 0.052 0.000 2.797 203 F HA 0.188 4.714 4.527 -0.002 0.000 0.302 203 F C 0.958 176.752 175.800 -0.009 0.000 1.130 203 F CA 0.055 58.065 58.000 0.017 0.000 1.387 203 F CB 0.205 39.213 39.000 0.012 0.000 1.107 203 F HN -0.223 nan 8.300 nan 0.000 0.577 204 S N 1.299 117.063 115.700 0.107 0.000 2.509 204 S HA 0.363 4.832 4.470 -0.002 0.000 0.297 204 S C -1.383 173.233 174.600 0.026 0.000 1.118 204 S CA -1.480 56.758 58.200 0.062 0.000 1.074 204 S CB 1.340 64.574 63.200 0.057 0.000 1.038 204 S HN -0.072 nan 8.310 nan 0.000 0.498 205 P HA 0.123 nan 4.420 nan 0.000 0.236 205 P C -0.024 177.277 177.300 0.001 0.000 1.177 205 P CA 0.046 63.148 63.100 0.004 0.000 0.773 205 P CB 0.017 31.720 31.700 0.004 0.000 0.878 206 S N 2.165 117.869 115.700 0.006 0.000 2.603 206 S HA 0.373 4.842 4.470 -0.002 0.000 0.268 206 S C -2.063 172.538 174.600 0.002 0.000 1.317 206 S CA -0.900 57.302 58.200 0.004 0.000 1.012 206 S CB -0.292 62.912 63.200 0.006 0.000 0.926 206 S HN 0.163 nan 8.310 nan 0.000 0.539 207 P HA 0.187 nan 4.420 nan 0.000 0.274 207 P C -0.415 176.887 177.300 0.003 0.000 1.231 207 P CA -0.373 62.726 63.100 -0.001 0.000 0.790 207 P CB 0.511 32.211 31.700 0.000 0.000 0.951 208 S N 0.745 116.446 115.700 0.002 0.000 2.580 208 S HA 0.353 4.822 4.470 -0.002 0.000 0.274 208 S C 1.462 176.067 174.600 0.008 0.000 1.329 208 S CA -0.069 58.136 58.200 0.007 0.000 1.036 208 S CB 0.183 63.388 63.200 0.008 0.000 0.919 208 S HN 0.481 nan 8.310 nan 0.000 0.515 209 A N 3.122 125.944 122.820 0.004 0.000 2.225 209 A HA -0.002 4.317 4.320 -0.002 0.000 0.215 209 A C 2.147 179.737 177.584 0.011 0.000 1.164 209 A CA 1.686 53.723 52.037 -0.000 0.000 0.710 209 A CB -1.433 17.552 19.000 -0.025 0.000 0.780 209 A HN 1.104 nan 8.150 nan 0.000 0.473 210 T N -1.955 112.609 114.554 0.017 0.000 2.849 210 T HA -0.208 4.141 4.350 -0.002 0.000 0.270 210 T C 1.794 176.515 174.700 0.034 0.000 1.066 210 T CA 2.096 64.214 62.100 0.030 0.000 1.130 210 T CB -1.372 67.518 68.868 0.037 0.000 0.864 210 T HN 0.681 nan 8.240 nan 0.000 0.481 211 T N 0.374 114.946 114.554 0.029 0.000 2.977 211 T HA 0.107 4.456 4.350 -0.002 0.000 0.271 211 T C 1.695 176.426 174.700 0.052 0.000 1.105 211 T CA 0.699 62.818 62.100 0.031 0.000 1.116 211 T CB -0.661 68.220 68.868 0.023 0.000 0.878 211 T HN 0.490 nan 8.240 nan 0.000 0.509 212 L N -0.369 120.900 121.223 0.076 0.000 2.607 212 L HA 0.381 4.720 4.340 -0.002 0.000 0.228 212 L C 2.210 179.186 176.870 0.176 0.000 1.123 212 L CA -0.083 54.850 54.840 0.155 0.000 0.890 212 L CB -0.294 41.880 42.059 0.192 0.000 1.103 212 L HN 0.204 nan 8.230 nan 0.000 0.468 213 L N 0.075 121.358 121.223 0.099 0.000 2.046 213 L HA -0.223 4.116 4.340 -0.002 0.000 0.208 213 L C 2.552 179.468 176.870 0.077 0.000 1.077 213 L CA 1.487 56.382 54.840 0.091 0.000 0.747 213 L CB -0.344 41.755 42.059 0.066 0.000 0.896 213 L HN 0.323 nan 8.230 nan 0.000 0.432 214 E N 0.364 120.590 120.200 0.043 0.000 2.118 214 E HA -0.300 4.049 4.350 -0.002 0.000 0.195 214 E C 2.183 178.758 176.600 -0.041 0.000 0.992 214 E CA 1.452 57.858 56.400 0.009 0.000 0.804 214 E CB 0.107 29.807 29.700 -0.000 0.000 0.741 214 E HN 0.287 nan 8.360 nan 0.000 0.458 215 K N -0.905 119.437 120.400 -0.096 0.000 2.243 215 K HA -0.070 4.249 4.320 -0.002 0.000 0.201 215 K C -0.025 176.290 176.600 -0.474 0.000 1.051 215 K CA 0.673 56.764 56.287 -0.327 0.000 0.970 215 K CB 0.283 32.492 32.500 -0.485 0.000 0.755 215 K HN 0.111 nan 8.250 nan 0.000 0.465 216 Y N 0.382 120.686 120.300 0.007 0.000 2.516 216 Y HA 0.254 4.803 4.550 -0.002 0.000 0.341 216 Y C -2.034 173.885 175.900 0.031 0.000 0.912 216 Y CA -2.206 55.898 58.100 0.007 0.000 1.167 216 Y CB 1.126 39.578 38.460 -0.014 0.000 1.195 216 Y HN 0.118 nan 8.280 nan 0.000 0.610 217 P HA -0.152 nan 4.420 nan 0.000 0.218 217 P C 1.393 178.840 177.300 0.245 0.000 1.149 217 P CA 1.692 64.888 63.100 0.160 0.000 0.817 217 P CB 0.135 31.893 31.700 0.096 0.000 0.785 218 T N -4.473 110.188 114.554 0.179 0.000 3.129 218 T HA 0.182 4.531 4.350 -0.002 0.000 0.251 218 T C 1.597 176.431 174.700 0.223 0.000 1.117 218 T CA 0.449 62.636 62.100 0.145 0.000 1.034 218 T CB -0.163 68.735 68.868 0.050 0.000 0.968 218 T HN 0.135 nan 8.240 nan 0.000 0.526 219 K N -0.744 119.789 120.400 0.223 0.000 2.443 219 K HA 0.359 4.678 4.320 -0.002 0.000 0.200 219 K C -0.252 176.282 176.600 -0.111 0.000 1.278 219 K CA -0.342 55.993 56.287 0.080 0.000 0.925 219 K CB 0.446 32.972 32.500 0.043 0.000 1.225 219 K HN 0.193 nan 8.250 nan 0.000 0.514 220 L N 2.081 123.223 121.223 -0.134 0.000 2.289 220 L HA 0.339 4.678 4.340 -0.002 0.000 0.285 220 L C -1.074 175.481 176.870 -0.525 0.000 1.049 220 L CA -0.419 54.256 54.840 -0.275 0.000 0.804 220 L CB 1.604 43.594 42.059 -0.115 0.000 1.195 220 L HN -0.257 nan 8.230 nan 0.000 0.428 221 V N 5.854 125.417 119.914 -0.585 0.000 2.531 221 V HA 0.453 4.572 4.120 -0.002 0.000 0.301 221 V C -0.573 175.320 176.094 -0.334 0.000 1.034 221 V CA -0.739 61.187 62.300 -0.623 0.000 0.865 221 V CB 1.999 33.252 31.823 -0.950 0.000 0.995 221 V HN 0.484 nan 8.190 nan 0.000 0.424 222 V N 3.797 123.614 119.914 -0.162 0.000 2.350 222 V HA 0.442 4.561 4.120 -0.002 0.000 0.276 222 V C 0.385 176.466 176.094 -0.022 0.000 1.028 222 V CA -0.139 62.114 62.300 -0.078 0.000 0.860 222 V CB 1.626 33.434 31.823 -0.024 0.000 0.990 222 V HN 0.859 nan 8.190 nan 0.000 0.453 223 S N 6.298 121.965 115.700 -0.055 0.000 2.489 223 S HA 0.736 5.205 4.470 -0.002 0.000 0.291 223 S C -0.386 174.133 174.600 -0.135 0.000 1.151 223 S CA -0.756 57.420 58.200 -0.039 0.000 1.082 223 S CB 0.531 63.724 63.200 -0.012 0.000 1.019 223 S HN 0.688 nan 8.310 nan 0.000 0.492 224 R N 1.616 121.913 120.500 -0.337 0.000 2.855 224 R HA 0.637 4.976 4.340 -0.002 0.000 0.266 224 R C -0.903 175.100 176.300 -0.495 0.000 1.034 224 R CA -0.760 55.027 56.100 -0.523 0.000 0.944 224 R CB 1.273 30.982 30.300 -0.984 0.000 1.219 224 R HN 0.643 nan 8.270 nan 0.000 0.474 225 T N -0.054 114.370 114.554 -0.216 0.000 2.894 225 T HA 0.398 4.747 4.350 -0.002 0.000 0.309 225 T C 0.475 175.303 174.700 0.213 0.000 1.208 225 T CA -0.514 61.602 62.100 0.026 0.000 1.016 225 T CB 1.197 70.070 68.868 0.008 0.000 1.192 225 T HN 0.489 nan 8.240 nan 0.000 0.491 226 M N 2.082 121.825 119.600 0.239 0.000 2.495 226 M HA 0.112 4.591 4.480 -0.002 0.000 0.237 226 M C 2.063 178.603 176.300 0.400 0.000 1.131 226 M CA 0.275 55.717 55.300 0.237 0.000 1.032 226 M CB 0.066 32.537 32.600 -0.214 0.000 1.513 226 M HN 0.666 nan 8.290 nan 0.000 0.488 227 S N 0.003 115.862 115.700 0.264 0.000 2.527 227 S HA 0.043 4.512 4.470 -0.002 0.000 0.222 227 S C 1.647 176.372 174.600 0.207 0.000 0.985 227 S CA 0.261 58.595 58.200 0.223 0.000 0.921 227 S CB 0.082 63.354 63.200 0.120 0.000 0.772 227 S HN 0.272 nan 8.310 nan 0.000 0.529 228 K N 1.048 121.577 120.400 0.215 0.000 2.308 228 K HA 0.441 4.760 4.320 -0.002 0.000 0.197 228 K C 1.929 178.749 176.600 0.367 0.000 1.049 228 K CA 1.013 57.465 56.287 0.274 0.000 0.991 228 K CB -0.489 32.160 32.500 0.248 0.000 0.836 228 K HN 0.442 nan 8.250 nan 0.000 0.500 229 A N 0.315 123.298 122.820 0.271 0.000 1.984 229 A HA 0.307 4.626 4.320 -0.002 0.000 0.203 229 A C 0.584 178.167 177.584 -0.003 0.000 1.292 229 A CA -0.037 52.045 52.037 0.076 0.000 0.782 229 A CB -0.032 18.819 19.000 -0.247 0.000 0.924 229 A HN 0.065 nan 8.150 nan 0.000 0.475 230 F N 0.491 120.523 119.950 0.136 0.000 2.368 230 F HA 0.495 5.021 4.527 -0.002 0.000 0.315 230 F C 0.384 176.356 175.800 0.287 0.000 1.145 230 F CA -0.420 57.686 58.000 0.177 0.000 1.095 230 F CB 0.692 39.754 39.000 0.103 0.000 1.286 230 F HN 0.136 nan 8.300 nan 0.000 0.530 231 D N 1.334 122.064 120.400 0.550 0.000 2.613 231 D HA 0.209 4.848 4.640 -0.002 0.000 0.230 231 D C -1.857 174.679 176.300 0.393 0.000 1.365 231 D CA -0.277 53.935 54.000 0.354 0.000 0.976 231 D CB 1.045 41.958 40.800 0.189 0.000 1.415 231 D HN 0.344 nan 8.370 nan 0.000 0.589 232 F N 1.940 121.931 119.950 0.068 0.000 2.872 232 F HA 0.610 5.136 4.527 -0.002 0.000 0.365 232 F C 0.436 176.242 175.800 0.009 0.000 1.296 232 F CA -0.853 57.166 58.000 0.033 0.000 1.199 232 F CB 0.501 39.512 39.000 0.017 0.000 1.687 232 F HN 0.352 nan 8.300 nan 0.000 0.604 233 A N 0.771 123.579 122.820 -0.020 0.000 2.799 233 A HA 0.172 4.491 4.320 -0.002 0.000 0.287 233 A C 1.856 179.348 177.584 -0.153 0.000 1.484 233 A CA 1.285 53.285 52.037 -0.061 0.000 0.813 233 A CB -2.070 16.921 19.000 -0.015 0.000 1.009 233 A HN 2.808 nan 8.150 nan 0.000 0.545 234 G N -2.685 105.971 108.800 -0.241 0.000 2.198 234 G HA2 0.130 4.090 3.960 -0.002 0.000 0.260 234 G HA3 0.130 4.090 3.960 -0.002 0.000 0.260 234 G C 1.467 176.130 174.900 -0.394 0.000 1.025 234 G CA 0.946 45.885 45.100 -0.268 0.000 0.769 234 G HN 2.529 nan 8.290 nan 0.000 0.507 235 G N -0.930 107.424 108.800 -0.744 0.000 2.569 235 G HA2 0.592 4.551 3.960 -0.002 0.000 0.249 235 G HA3 0.592 4.551 3.960 -0.002 0.000 0.249 235 G C 0.109 174.495 174.900 -0.857 0.000 1.216 235 G CA -0.394 44.213 45.100 -0.822 0.000 0.845 235 G HN 0.597 nan 8.290 nan 0.000 0.568 236 R N -0.172 120.179 120.500 -0.249 0.000 2.698 236 R HA 0.608 4.947 4.340 -0.002 0.000 0.275 236 R C -1.609 174.792 176.300 0.168 0.000 1.001 236 R CA -0.901 55.196 56.100 -0.005 0.000 0.896 236 R CB 2.406 32.689 30.300 -0.029 0.000 1.218 236 R HN 0.352 nan 8.270 nan 0.000 0.462 237 L N 1.320 122.665 121.223 0.204 0.000 2.614 237 L HA 0.521 4.860 4.340 -0.002 0.000 0.264 237 L C -1.027 175.937 176.870 0.158 0.000 0.940 237 L CA -0.130 54.786 54.840 0.127 0.000 0.903 237 L CB 2.001 44.086 42.059 0.044 0.000 1.306 237 L HN 0.846 nan 8.230 nan 0.000 0.410 238 G N 3.489 112.374 108.800 0.142 0.000 2.389 238 G HA2 0.648 4.607 3.960 -0.002 0.000 0.328 238 G HA3 0.648 4.607 3.960 -0.002 0.000 0.328 238 G C -1.588 173.451 174.900 0.231 0.000 1.133 238 G CA -0.264 44.932 45.100 0.160 0.000 0.891 238 G HN 0.650 nan 8.290 nan 0.000 0.485 239 Y N -0.340 119.984 120.300 0.040 0.000 2.638 239 Y HA 0.780 5.329 4.550 -0.001 0.000 0.335 239 Y C -1.325 174.667 175.900 0.153 0.000 1.155 239 Y CA -2.710 55.395 58.100 0.008 0.000 1.046 239 Y CB 1.271 39.675 38.460 -0.093 0.000 1.303 239 Y HN 0.760 nan 8.280 nan 0.000 0.460 240 F N -0.247 119.822 119.950 0.199 0.000 2.603 240 F HA 0.916 5.442 4.527 -0.001 0.000 0.317 240 F C -1.980 173.920 175.800 0.167 0.000 1.066 240 F CA -1.955 56.094 58.000 0.082 0.000 0.941 240 F CB 1.508 40.546 39.000 0.063 0.000 1.291 240 F HN 0.390 nan 8.300 nan 0.000 0.472 241 V N 2.081 122.238 119.914 0.405 0.000 2.487 241 V HA 0.944 5.063 4.120 -0.002 0.000 0.298 241 V C -0.182 176.077 176.094 0.276 0.000 1.028 241 V CA -0.134 62.342 62.300 0.293 0.000 0.860 241 V CB 0.425 32.361 31.823 0.189 0.000 0.991 241 V HN 1.346 nan 8.190 nan 0.000 0.427 242 A N 3.613 126.604 122.820 0.285 0.000 2.581 242 A HA 0.579 4.898 4.320 -0.002 0.000 0.290 242 A C -0.537 177.191 177.584 0.241 0.000 1.119 242 A CA -0.757 51.393 52.037 0.189 0.000 0.670 242 A CB 1.163 20.235 19.000 0.119 0.000 1.280 242 A HN 0.692 nan 8.150 nan 0.000 0.425 243 N N 0.190 119.052 118.700 0.270 0.000 2.353 243 N HA 0.036 4.775 4.740 -0.002 0.000 0.248 243 N C -1.622 174.069 175.510 0.301 0.000 1.240 243 N CA -0.581 52.632 53.050 0.270 0.000 0.862 243 N CB 0.955 39.612 38.487 0.283 0.000 1.086 243 N HN 0.164 nan 8.380 nan 0.000 0.453 244 P HA -0.139 nan 4.420 nan 0.000 0.217 244 P C 0.780 178.166 177.300 0.144 0.000 1.148 244 P CA 1.556 64.754 63.100 0.162 0.000 0.828 244 P CB 0.020 31.781 31.700 0.101 0.000 0.783 245 A N -1.611 121.267 122.820 0.097 0.000 1.978 245 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 245 A C 1.889 179.454 177.584 -0.032 0.000 1.170 245 A CA 1.402 53.433 52.037 -0.010 0.000 0.636 245 A CB -1.782 17.160 19.000 -0.096 0.000 0.810 245 A HN 0.110 nan 8.150 nan 0.000 0.448 246 F N -0.651 119.373 119.950 0.123 0.000 2.234 246 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 246 F C 1.946 177.862 175.800 0.194 0.000 1.087 246 F CA 1.011 59.116 58.000 0.174 0.000 1.340 246 F CB -0.299 38.780 39.000 0.132 0.000 1.031 246 F HN 0.122 nan 8.300 nan 0.000 0.500 247 I N 0.114 120.872 120.570 0.314 0.000 2.252 247 I HA -0.258 3.911 4.170 -0.002 0.000 0.245 247 I C 1.949 178.010 176.117 -0.093 0.000 1.102 247 I CA 1.363 62.706 61.300 0.072 0.000 1.385 247 I CB -0.799 37.276 38.000 0.125 0.000 1.064 247 I HN -0.005 nan 8.210 nan 0.000 0.414 248 D N 0.607 120.993 120.400 -0.024 0.000 2.182 248 D HA -0.169 4.470 4.640 -0.002 0.000 0.201 248 D C 2.265 178.496 176.300 -0.115 0.000 0.986 248 D CA 1.548 55.507 54.000 -0.068 0.000 0.847 248 D CB -0.261 40.513 40.800 -0.043 0.000 0.942 248 D HN 0.379 nan 8.370 nan 0.000 0.467 249 A N 0.692 123.457 122.820 -0.092 0.000 1.854 249 A HA -0.107 4.213 4.320 -0.002 0.000 0.214 249 A C 2.448 179.911 177.584 -0.201 0.000 1.192 249 A CA 1.897 53.847 52.037 -0.146 0.000 0.611 249 A CB -0.831 18.130 19.000 -0.065 0.000 0.832 249 A HN 0.222 nan 8.150 nan 0.000 0.442 250 V N -2.557 117.239 119.914 -0.196 0.000 2.809 250 V HA -0.173 3.946 4.120 -0.002 0.000 0.256 250 V C 2.138 177.979 176.094 -0.421 0.000 1.080 250 V CA 1.852 63.971 62.300 -0.303 0.000 1.102 250 V CB -0.993 30.622 31.823 -0.346 0.000 0.705 250 V HN 0.480 nan 8.190 nan 0.000 0.475 251 M N -0.022 119.304 119.600 -0.457 0.000 2.346 251 M HA -0.058 4.422 4.480 -0.002 0.000 0.263 251 M C 2.060 178.262 176.300 -0.163 0.000 1.064 251 M CA 1.736 56.852 55.300 -0.307 0.000 1.083 251 M CB -0.551 31.922 32.600 -0.212 0.000 1.399 251 M HN 0.399 nan 8.290 nan 0.000 0.435 252 L N -0.326 120.801 121.223 -0.161 0.000 2.395 252 L HA -0.079 4.260 4.340 -0.002 0.000 0.218 252 L C 2.061 178.872 176.870 -0.099 0.000 1.130 252 L CA 0.403 55.172 54.840 -0.118 0.000 0.826 252 L CB -0.354 41.624 42.059 -0.134 0.000 0.941 252 L HN 0.259 nan 8.230 nan 0.000 0.451 253 V N -3.250 116.597 119.914 -0.111 0.000 3.604 253 V HA 0.177 4.296 4.120 -0.002 0.000 0.277 253 V C 0.898 176.966 176.094 -0.045 0.000 1.399 253 V CA -0.584 61.674 62.300 -0.071 0.000 1.034 253 V CB -0.276 31.504 31.823 -0.072 0.000 0.824 253 V HN 0.362 nan 8.190 nan 0.000 0.439 254 R N 1.635 122.096 120.500 -0.065 0.000 2.543 254 R HA 0.498 4.837 4.340 -0.002 0.000 0.277 254 R C -0.292 175.992 176.300 -0.027 0.000 1.074 254 R CA -0.423 55.642 56.100 -0.059 0.000 1.076 254 R CB -0.075 30.207 30.300 -0.030 0.000 0.993 254 R HN 0.356 nan 8.270 nan 0.000 0.459 255 L N 4.252 125.469 121.223 -0.009 0.000 2.477 255 L HA 0.216 4.555 4.340 -0.002 0.000 0.272 255 L C -1.794 175.155 176.870 0.132 0.000 1.157 255 L CA -1.946 52.940 54.840 0.077 0.000 0.889 255 L CB 0.440 42.572 42.059 0.122 0.000 1.158 255 L HN 0.485 nan 8.230 nan 0.000 0.473 256 P HA -0.084 nan 4.420 nan 0.000 0.261 256 P C -0.732 176.689 177.300 0.202 0.000 1.183 256 P CA 0.287 63.423 63.100 0.060 0.000 0.761 256 P CB 0.024 31.809 31.700 0.140 0.000 0.785 257 Y N 0.255 120.662 120.300 0.180 0.000 3.689 257 Y HA -0.295 4.254 4.550 -0.000 0.000 0.221 257 Y C 2.002 177.958 175.900 0.093 0.000 1.247 257 Y CA 0.931 59.089 58.100 0.098 0.000 1.671 257 Y CB -2.854 35.638 38.460 0.053 0.000 1.521 257 Y HN 0.633 nan 8.280 nan 0.000 0.632 258 H N -1.248 117.876 119.070 0.091 0.000 2.387 258 H HA 0.006 4.561 4.556 -0.001 0.000 0.299 258 H C 0.821 176.176 175.328 0.044 0.000 1.090 258 H CA 1.212 57.306 56.048 0.077 0.000 1.332 258 H CB 0.068 29.881 29.762 0.084 0.000 1.386 258 H HN 0.353 nan 8.280 nan 0.000 0.516 259 L N 3.419 124.302 121.223 -0.567 0.000 2.265 259 L HA 0.217 4.556 4.340 -0.002 0.000 0.289 259 L C 0.116 176.874 176.870 -0.186 0.000 1.033 259 L CA -0.668 53.898 54.840 -0.457 0.000 0.814 259 L CB 1.188 42.820 42.059 -0.712 0.000 1.203 259 L HN 0.410 nan 8.230 nan 0.000 0.423 260 S N 3.148 118.790 115.700 -0.097 0.000 2.592 260 S HA 0.448 4.917 4.470 -0.002 0.000 0.271 260 S C 1.461 176.032 174.600 -0.047 0.000 1.326 260 S CA -0.076 58.101 58.200 -0.038 0.000 1.024 260 S CB 1.160 64.347 63.200 -0.021 0.000 0.921 260 S HN 0.784 nan 8.310 nan 0.000 0.527 261 A N 2.404 125.210 122.820 -0.022 0.000 1.927 261 A HA -0.101 4.218 4.320 -0.002 0.000 0.220 261 A C 2.085 179.651 177.584 -0.030 0.000 1.185 261 A CA 1.721 53.743 52.037 -0.025 0.000 0.639 261 A CB -1.108 17.885 19.000 -0.012 0.000 0.820 261 A HN 0.923 nan 8.150 nan 0.000 0.451 262 L N -0.423 120.787 121.223 -0.022 0.000 1.989 262 L HA -0.189 4.150 4.340 -0.002 0.000 0.211 262 L C 2.709 179.572 176.870 -0.011 0.000 1.071 262 L CA 2.201 57.032 54.840 -0.014 0.000 0.749 262 L CB -0.469 41.583 42.059 -0.012 0.000 0.890 262 L HN 0.425 nan 8.230 nan 0.000 0.431 263 S N -0.503 115.184 115.700 -0.021 0.000 2.359 263 S HA -0.249 4.220 4.470 -0.002 0.000 0.224 263 S C 1.726 176.309 174.600 -0.028 0.000 1.035 263 S CA 1.418 59.611 58.200 -0.012 0.000 1.018 263 S CB -0.229 62.946 63.200 -0.041 0.000 0.876 263 S HN 0.491 nan 8.310 nan 0.000 0.448 264 Q N 0.919 120.674 119.800 -0.075 0.000 2.002 264 Q HA -0.112 4.227 4.340 -0.002 0.000 0.204 264 Q C 2.635 178.580 176.000 -0.092 0.000 0.988 264 Q CA 1.481 57.218 55.803 -0.110 0.000 0.843 264 Q CB -0.504 28.164 28.738 -0.116 0.000 0.908 264 Q HN 0.577 nan 8.270 nan 0.000 0.420 265 A N 1.245 124.030 122.820 -0.059 0.000 1.903 265 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 265 A C 2.300 179.863 177.584 -0.034 0.000 1.191 265 A CA 2.176 54.187 52.037 -0.044 0.000 0.638 265 A CB -1.047 17.939 19.000 -0.023 0.000 0.823 265 A HN 0.463 nan 8.150 nan 0.000 0.451 266 A N -0.813 122.013 122.820 0.010 0.000 1.968 266 A HA 0.275 4.594 4.320 -0.002 0.000 0.217 266 A C 2.447 180.041 177.584 0.018 0.000 1.169 266 A CA 1.822 53.909 52.037 0.084 0.000 0.638 266 A CB -0.826 18.280 19.000 0.176 0.000 0.812 266 A HN 1.080 nan 8.150 nan 0.000 0.446 267 A N 0.159 122.917 122.820 -0.102 0.000 1.898 267 A HA -0.027 4.292 4.320 -0.002 0.000 0.216 267 A C 2.059 179.372 177.584 -0.451 0.000 1.181 267 A CA 1.341 53.100 52.037 -0.464 0.000 0.620 267 A CB -0.578 18.217 19.000 -0.342 0.000 0.819 267 A HN 0.472 nan 8.150 nan 0.000 0.442 268 I N -0.268 120.143 120.570 -0.264 0.000 2.208 268 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 268 I C 2.337 178.363 176.117 -0.151 0.000 1.097 268 I CA 1.305 62.481 61.300 -0.205 0.000 1.363 268 I CB -0.375 37.545 38.000 -0.133 0.000 1.051 268 I HN 0.161 nan 8.210 nan 0.000 0.413 269 V N 0.979 120.838 119.914 -0.092 0.000 2.295 269 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 269 V C 2.757 178.881 176.094 0.051 0.000 1.049 269 V CA 1.972 64.285 62.300 0.023 0.000 1.024 269 V CB -1.098 30.749 31.823 0.040 0.000 0.648 269 V HN 0.506 nan 8.190 nan 0.000 0.447 270 A N -0.122 122.616 122.820 -0.138 0.000 1.917 270 A HA -0.217 4.102 4.320 -0.002 0.000 0.219 270 A C 2.212 179.738 177.584 -0.097 0.000 1.182 270 A CA 2.104 54.040 52.037 -0.168 0.000 0.633 270 A CB -0.625 17.924 19.000 -0.751 0.000 0.819 270 A HN 0.525 nan 8.150 nan 0.000 0.448 271 L N -0.666 120.371 121.223 -0.310 0.000 2.141 271 L HA -0.162 4.177 4.340 -0.002 0.000 0.209 271 L C 2.657 179.490 176.870 -0.062 0.000 1.094 271 L CA 1.505 56.196 54.840 -0.248 0.000 0.763 271 L CB -0.390 41.436 42.059 -0.388 0.000 0.908 271 L HN 0.529 nan 8.230 nan 0.000 0.437 272 R N -1.325 119.125 120.500 -0.082 0.000 2.276 272 R HA -0.053 4.286 4.340 -0.002 0.000 0.203 272 R C 0.638 176.712 176.300 -0.377 0.000 1.017 272 R CA 0.847 56.836 56.100 -0.186 0.000 1.010 272 R CB -0.474 29.695 30.300 -0.218 0.000 0.900 272 R HN 0.377 nan 8.270 nan 0.000 0.469 273 H N 0.251 119.337 119.070 0.027 0.000 2.469 273 H HA 0.190 4.745 4.556 -0.001 0.000 0.286 273 H C 1.093 176.465 175.328 0.073 0.000 1.106 273 H CA 0.152 56.226 56.048 0.043 0.000 1.055 273 H CB 0.889 30.673 29.762 0.037 0.000 1.618 273 H HN 0.291 nan 8.280 nan 0.000 0.559 274 S N -0.306 115.497 115.700 0.172 0.000 2.419 274 S HA -0.172 4.297 4.470 -0.002 0.000 0.233 274 S C 2.418 177.066 174.600 0.080 0.000 1.016 274 S CA 0.654 58.975 58.200 0.201 0.000 0.974 274 S CB -0.134 63.310 63.200 0.406 0.000 0.786 274 S HN 0.476 nan 8.310 nan 0.000 0.492 275 A N 3.248 126.103 122.820 0.058 0.000 1.917 275 A HA -0.222 4.097 4.320 -0.002 0.000 0.219 275 A C 1.867 179.449 177.584 -0.004 0.000 1.182 275 A CA 1.935 53.982 52.037 0.016 0.000 0.633 275 A CB -1.172 17.831 19.000 0.004 0.000 0.819 275 A HN 0.802 nan 8.150 nan 0.000 0.448 276 D N -1.573 118.838 120.400 0.020 0.000 2.183 276 D HA -0.082 4.557 4.640 -0.002 0.000 0.203 276 D C 1.597 177.865 176.300 -0.053 0.000 0.969 276 D CA 1.502 55.500 54.000 -0.002 0.000 0.842 276 D CB -0.751 40.070 40.800 0.034 0.000 0.957 276 D HN 0.324 nan 8.370 nan 0.000 0.484 277 T N 0.641 115.148 114.554 -0.078 0.000 2.746 277 T HA -0.042 4.307 4.350 -0.002 0.000 0.267 277 T C 1.907 176.477 174.700 -0.218 0.000 1.039 277 T CA 0.718 62.697 62.100 -0.203 0.000 1.142 277 T CB -0.336 68.254 68.868 -0.462 0.000 0.866 277 T HN 0.148 nan 8.240 nan 0.000 0.444 278 L N 0.752 121.878 121.223 -0.163 0.000 2.275 278 L HA 0.057 4.396 4.340 -0.002 0.000 0.215 278 L C 2.888 179.687 176.870 -0.118 0.000 1.119 278 L CA 0.843 55.600 54.840 -0.138 0.000 0.790 278 L CB -0.765 41.246 42.059 -0.080 0.000 0.919 278 L HN 0.347 nan 8.230 nan 0.000 0.443 279 G N 0.011 108.745 108.800 -0.110 0.000 2.418 279 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 279 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 279 G C 1.723 176.518 174.900 -0.175 0.000 1.158 279 G CA 1.301 46.331 45.100 -0.117 0.000 0.771 279 G HN 0.440 nan 8.290 nan 0.000 0.545 280 T N -0.460 113.957 114.554 -0.228 0.000 2.867 280 T HA -0.134 4.215 4.350 -0.002 0.000 0.268 280 T C 2.483 177.085 174.700 -0.162 0.000 1.057 280 T CA 1.840 63.716 62.100 -0.373 0.000 1.136 280 T CB -0.556 68.081 68.868 -0.384 0.000 0.874 280 T HN 0.522 nan 8.240 nan 0.000 0.466 281 V N 0.371 120.241 119.914 -0.074 0.000 2.548 281 V HA -0.025 4.094 4.120 -0.002 0.000 0.249 281 V C 2.368 178.510 176.094 0.080 0.000 1.055 281 V CA 2.038 64.371 62.300 0.055 0.000 1.065 281 V CB -0.865 30.807 31.823 -0.252 0.000 0.681 281 V HN 0.557 nan 8.190 nan 0.000 0.462 282 E N 0.545 120.734 120.200 -0.019 0.000 2.058 282 E HA -0.272 4.077 4.350 -0.002 0.000 0.194 282 E C 2.293 178.899 176.600 0.009 0.000 0.997 282 E CA 1.937 58.333 56.400 -0.008 0.000 0.801 282 E CB -0.139 29.537 29.700 -0.041 0.000 0.746 282 E HN 0.688 nan 8.360 nan 0.000 0.450 283 K N 0.052 120.429 120.400 -0.038 0.000 2.097 283 K HA -0.142 4.177 4.320 -0.002 0.000 0.206 283 K C 2.238 178.881 176.600 0.072 0.000 1.049 283 K CA 1.111 57.385 56.287 -0.022 0.000 0.933 283 K CB -0.103 32.306 32.500 -0.152 0.000 0.717 283 K HN 0.186 nan 8.250 nan 0.000 0.442 284 L N 0.302 121.602 121.223 0.128 0.000 2.093 284 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 284 L C 2.422 179.348 176.870 0.093 0.000 1.085 284 L CA 0.935 55.871 54.840 0.160 0.000 0.755 284 L CB -0.306 41.895 42.059 0.237 0.000 0.904 284 L HN 0.078 nan 8.230 nan 0.000 0.435 285 S N -0.640 115.146 115.700 0.143 0.000 2.383 285 S HA -0.124 4.345 4.470 -0.002 0.000 0.227 285 S C 2.009 176.632 174.600 0.039 0.000 1.026 285 S CA 1.039 59.300 58.200 0.102 0.000 0.981 285 S CB -0.060 63.217 63.200 0.128 0.000 0.818 285 S HN 0.154 nan 8.310 nan 0.000 0.472 286 V N 1.929 121.866 119.914 0.037 0.000 2.358 286 V HA -0.099 4.020 4.120 -0.002 0.000 0.246 286 V C 2.457 178.559 176.094 0.014 0.000 1.047 286 V CA 1.391 63.703 62.300 0.021 0.000 1.035 286 V CB -0.507 31.328 31.823 0.020 0.000 0.658 286 V HN 0.382 nan 8.190 nan 0.000 0.452 287 E N 0.120 120.332 120.200 0.021 0.000 2.204 287 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 287 E C 2.300 178.882 176.600 -0.031 0.000 0.990 287 E CA 1.135 57.539 56.400 0.007 0.000 0.821 287 E CB -0.248 29.469 29.700 0.027 0.000 0.750 287 E HN 0.608 nan 8.360 nan 0.000 0.477 288 R N 0.832 121.303 120.500 -0.048 0.000 2.062 288 R HA -0.100 4.239 4.340 -0.002 0.000 0.231 288 R C 2.270 178.531 176.300 -0.064 0.000 1.136 288 R CA 1.396 57.443 56.100 -0.088 0.000 0.948 288 R CB -0.321 29.910 30.300 -0.114 0.000 0.845 288 R HN -0.046 nan 8.270 nan 0.000 0.430 289 V N 1.546 121.439 119.914 -0.035 0.000 2.370 289 V HA -0.295 3.825 4.120 -0.002 0.000 0.252 289 V C 2.675 178.760 176.094 -0.014 0.000 1.068 289 V CA 2.370 64.658 62.300 -0.019 0.000 1.061 289 V CB -0.718 31.101 31.823 -0.005 0.000 0.656 289 V HN 0.427 nan 8.190 nan 0.000 0.455 290 R N -0.390 120.103 120.500 -0.012 0.000 2.061 290 R HA -0.105 4.234 4.340 -0.002 0.000 0.230 290 R C 2.308 178.604 176.300 -0.006 0.000 1.140 290 R CA 1.629 57.728 56.100 -0.002 0.000 0.940 290 R CB -0.363 29.940 30.300 0.006 0.000 0.839 290 R HN 0.383 nan 8.270 nan 0.000 0.429 291 V N 1.220 121.116 119.914 -0.029 0.000 2.332 291 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 291 V C 2.447 178.506 176.094 -0.058 0.000 1.055 291 V CA 2.014 64.288 62.300 -0.043 0.000 1.038 291 V CB -0.744 31.002 31.823 -0.129 0.000 0.651 291 V HN 0.543 nan 8.190 nan 0.000 0.450 292 A N -0.093 122.687 122.820 -0.066 0.000 1.877 292 A HA -0.116 4.203 4.320 -0.002 0.000 0.216 292 A C 2.462 180.047 177.584 0.003 0.000 1.186 292 A CA 2.138 54.148 52.037 -0.045 0.000 0.620 292 A CB -0.898 18.084 19.000 -0.030 0.000 0.822 292 A HN 0.575 nan 8.150 nan 0.000 0.443 293 A N -0.229 122.598 122.820 0.011 0.000 1.865 293 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 293 A C 2.264 179.873 177.584 0.042 0.000 1.191 293 A CA 1.815 53.870 52.037 0.029 0.000 0.623 293 A CB -0.535 18.479 19.000 0.022 0.000 0.826 293 A HN 0.544 nan 8.150 nan 0.000 0.444 294 R N -0.827 119.696 120.500 0.038 0.000 2.096 294 R HA -0.019 4.320 4.340 -0.002 0.000 0.235 294 R C 2.086 178.436 176.300 0.083 0.000 1.127 294 R CA 1.316 57.448 56.100 0.053 0.000 0.968 294 R CB -0.468 29.862 30.300 0.050 0.000 0.861 294 R HN 0.532 nan 8.270 nan 0.000 0.440 295 L N 0.520 121.786 121.223 0.073 0.000 2.083 295 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 295 L C 2.185 179.198 176.870 0.237 0.000 1.083 295 L CA 1.412 56.334 54.840 0.137 0.000 0.752 295 L CB -0.278 41.743 42.059 -0.064 0.000 0.899 295 L HN 0.253 nan 8.230 nan 0.000 0.433 296 E N -0.319 119.971 120.200 0.149 0.000 2.152 296 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 296 E C 2.028 178.691 176.600 0.105 0.000 0.983 296 E CA 0.789 57.272 56.400 0.139 0.000 0.818 296 E CB 0.068 29.829 29.700 0.103 0.000 0.758 296 E HN 0.534 nan 8.360 nan 0.000 0.467 297 E N 0.799 121.051 120.200 0.086 0.000 2.038 297 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 297 E C 2.135 178.771 176.600 0.060 0.000 1.000 297 E CA 0.875 57.313 56.400 0.062 0.000 0.803 297 E CB -0.134 29.597 29.700 0.052 0.000 0.750 297 E HN 0.227 nan 8.360 nan 0.000 0.448 298 L N -0.518 120.760 121.223 0.092 0.000 2.353 298 L HA -0.093 4.246 4.340 -0.002 0.000 0.220 298 L C 1.621 178.487 176.870 -0.005 0.000 1.133 298 L CA 0.899 55.782 54.840 0.072 0.000 0.798 298 L CB -0.281 41.882 42.059 0.174 0.000 0.922 298 L HN 0.439 nan 8.230 nan 0.000 0.445 299 G N -2.347 106.475 108.800 0.035 0.000 2.168 299 G HA2 -0.264 3.696 3.960 -0.002 0.000 0.197 299 G HA3 -0.264 3.696 3.960 -0.002 0.000 0.197 299 G C -0.007 174.889 174.900 -0.007 0.000 0.997 299 G CA -0.659 44.431 45.100 -0.016 0.000 0.658 299 G HN 0.205 nan 8.290 nan 0.000 0.513 300 Y N 1.168 121.535 120.300 0.112 0.000 2.346 300 Y HA 0.481 5.030 4.550 -0.001 0.000 0.330 300 Y C 1.069 177.065 175.900 0.160 0.000 1.178 300 Y CA 0.346 58.548 58.100 0.170 0.000 1.331 300 Y CB 1.125 39.770 38.460 0.308 0.000 1.253 300 Y HN 0.404 nan 8.280 nan 0.000 0.529 301 A N 3.511 126.537 122.820 0.342 0.000 2.347 301 A HA 0.546 4.865 4.320 -0.002 0.000 0.287 301 A C -0.941 176.846 177.584 0.339 0.000 1.199 301 A CA -0.483 51.727 52.037 0.287 0.000 0.851 301 A CB -0.326 18.832 19.000 0.263 0.000 1.118 301 A HN 0.515 nan 8.150 nan 0.000 0.525 302 V N 4.326 124.404 119.914 0.273 0.000 2.444 302 V HA 0.233 4.352 4.120 -0.002 0.000 0.294 302 V C 0.149 176.365 176.094 0.203 0.000 1.022 302 V CA -0.751 61.696 62.300 0.245 0.000 0.850 302 V CB 1.471 33.395 31.823 0.168 0.000 0.992 302 V HN 0.610 nan 8.190 nan 0.000 0.426 303 V N 7.209 127.253 119.914 0.217 0.000 2.529 303 V HA 0.140 4.259 4.120 -0.002 0.000 0.292 303 V C -1.930 174.234 176.094 0.116 0.000 1.028 303 V CA -1.126 61.284 62.300 0.184 0.000 1.074 303 V CB 0.622 32.551 31.823 0.176 0.000 0.958 303 V HN 0.770 nan 8.190 nan 0.000 0.481 304 P HA 0.094 nan 4.420 nan 0.000 0.263 304 P C -0.333 176.975 177.300 0.013 0.000 1.195 304 P CA 0.561 63.689 63.100 0.046 0.000 0.762 304 P CB 0.535 32.262 31.700 0.044 0.000 0.799 305 S N 2.223 117.907 115.700 -0.027 0.000 2.566 305 S HA 0.394 4.864 4.470 -0.002 0.000 0.298 305 S C -0.096 174.442 174.600 -0.103 0.000 1.083 305 S CA -0.599 57.542 58.200 -0.099 0.000 0.978 305 S CB 0.962 64.066 63.200 -0.161 0.000 1.073 305 S HN 0.392 nan 8.310 nan 0.000 0.491 306 E N 1.435 121.555 120.200 -0.134 0.000 3.029 306 E HA 0.186 4.535 4.350 -0.002 0.000 0.196 306 E C -0.246 176.305 176.600 -0.082 0.000 0.973 306 E CA -0.236 56.119 56.400 -0.075 0.000 1.242 306 E CB 0.922 30.613 29.700 -0.015 0.000 1.056 306 E HN 0.620 nan 8.360 nan 0.000 0.469 307 S N 0.724 116.231 115.700 -0.322 0.000 2.667 307 S HA 0.233 4.702 4.470 -0.002 0.000 0.292 307 S C 0.669 174.911 174.600 -0.597 0.000 1.108 307 S CA -0.753 57.164 58.200 -0.471 0.000 0.992 307 S CB 0.547 62.919 63.200 -1.381 0.000 1.269 307 S HN 0.171 nan 8.310 nan 0.000 0.528 308 N N 0.398 118.581 118.700 -0.862 0.000 2.378 308 N HA 0.253 4.992 4.740 -0.002 0.000 0.243 308 N C -0.610 174.679 175.510 -0.369 0.000 1.137 308 N CA -0.535 51.983 53.050 -0.887 0.000 0.862 308 N CB -0.884 36.739 38.487 -1.441 0.000 1.116 308 N HN 0.663 nan 8.380 nan 0.000 0.499 309 F N -3.107 116.654 119.950 -0.315 0.000 2.711 309 F HA 0.762 5.288 4.527 -0.002 0.000 0.313 309 F C -1.407 174.290 175.800 -0.172 0.000 1.141 309 F CA -1.446 56.406 58.000 -0.246 0.000 0.941 309 F CB 0.848 39.708 39.000 -0.233 0.000 1.349 309 F HN -0.242 nan 8.300 nan 0.000 0.464 310 V N 1.580 121.587 119.914 0.156 0.000 2.735 310 V HA 0.543 4.662 4.120 -0.002 0.000 0.310 310 V C -1.643 174.674 176.094 0.371 0.000 1.061 310 V CA -0.685 61.694 62.300 0.131 0.000 0.913 310 V CB 2.138 33.900 31.823 -0.101 0.000 1.005 310 V HN 0.746 nan 8.190 nan 0.000 0.428 311 F N 6.946 127.016 119.950 0.200 0.000 2.460 311 F HA 0.840 5.366 4.527 -0.002 0.000 0.341 311 F C -0.915 175.053 175.800 0.280 0.000 1.130 311 F CA -1.140 56.962 58.000 0.171 0.000 0.962 311 F CB 1.191 40.163 39.000 -0.046 0.000 1.171 311 F HN 0.459 nan 8.300 nan 0.000 0.436 312 F N 3.156 122.907 119.950 -0.333 0.000 2.686 312 F HA 0.957 5.483 4.527 -0.002 0.000 0.311 312 F C -0.174 175.565 175.800 -0.101 0.000 1.128 312 F CA -0.677 57.267 58.000 -0.093 0.000 0.946 312 F CB 1.385 40.338 39.000 -0.077 0.000 1.336 312 F HN 0.748 nan 8.300 nan 0.000 0.457 313 G N 0.292 109.065 108.800 -0.046 0.000 1.849 313 G HA2 0.331 4.290 3.960 -0.002 0.000 0.066 313 G HA3 0.331 4.290 3.960 -0.002 0.000 0.066 313 G C -0.897 173.927 174.900 -0.127 0.000 0.986 313 G CA 0.250 45.233 45.100 -0.196 0.000 1.081 313 G HN 1.074 nan 8.290 nan 0.000 0.306 319 H N 0.928 120.063 119.070 0.109 0.000 2.423 319 H HA 0.197 4.752 4.556 -0.002 0.000 0.297 319 H C 1.660 177.156 175.328 0.281 0.000 1.075 319 H CA 1.512 57.660 56.048 0.166 0.000 1.342 319 H CB 0.393 30.192 29.762 0.062 0.000 1.395 319 H HN 0.435 nan 8.280 nan 0.000 0.530 320 A N 1.249 124.158 122.820 0.148 0.000 1.858 320 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 320 A C 2.703 180.335 177.584 0.080 0.000 1.190 320 A CA 1.693 53.780 52.037 0.084 0.000 0.617 320 A CB -1.151 17.901 19.000 0.087 0.000 0.827 320 A HN 0.537 nan 8.150 nan 0.000 0.443 321 A N -1.467 121.425 122.820 0.121 0.000 1.917 321 A HA -0.241 4.078 4.320 -0.002 0.000 0.219 321 A C 2.009 179.767 177.584 0.290 0.000 1.182 321 A CA 1.809 53.939 52.037 0.156 0.000 0.633 321 A CB -1.087 18.028 19.000 0.193 0.000 0.819 321 A HN 0.918 nan 8.150 nan 0.000 0.448 322 W N 0.477 121.840 121.300 0.105 0.000 2.338 322 W HA -0.266 4.393 4.660 -0.002 0.000 0.304 322 W C 2.287 178.832 176.519 0.044 0.000 1.212 322 W CA 2.336 59.744 57.345 0.106 0.000 1.264 322 W CB -0.282 29.188 29.460 0.016 0.000 1.142 322 W HN 0.426 nan 8.180 nan 0.000 0.512 323 Q N 0.747 120.531 119.800 -0.026 0.000 2.050 323 Q HA -0.134 4.205 4.340 -0.002 0.000 0.202 323 Q C 2.328 178.197 176.000 -0.218 0.000 0.980 323 Q CA 2.692 58.352 55.803 -0.239 0.000 0.840 323 Q CB -0.966 27.732 28.738 -0.067 0.000 0.898 323 Q HN 0.284 nan 8.270 nan 0.000 0.424 324 A N -0.224 122.519 122.820 -0.130 0.000 1.869 324 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 324 A C 1.949 179.392 177.584 -0.235 0.000 1.203 324 A CA 1.879 53.804 52.037 -0.187 0.000 0.638 324 A CB -1.254 17.608 19.000 -0.231 0.000 0.831 324 A HN 0.499 nan 8.150 nan 0.000 0.450 325 F N -0.870 118.975 119.950 -0.176 0.000 2.095 325 F HA -0.185 4.341 4.527 -0.002 0.000 0.298 325 F C 2.136 177.795 175.800 -0.235 0.000 1.104 325 F CA 1.682 59.579 58.000 -0.172 0.000 1.232 325 F CB -0.664 38.263 39.000 -0.122 0.000 0.987 325 F HN 0.260 nan 8.300 nan 0.000 0.475 326 L N 0.478 121.566 121.223 -0.225 0.000 2.042 326 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 326 L C 1.869 178.629 176.870 -0.184 0.000 1.076 326 L CA 1.898 56.551 54.840 -0.311 0.000 0.749 326 L CB -1.102 40.578 42.059 -0.632 0.000 0.893 326 L HN 0.028 nan 8.230 nan 0.000 0.432 327 D N -0.223 120.073 120.400 -0.173 0.000 2.190 327 D HA -0.186 4.453 4.640 -0.002 0.000 0.200 327 D C 1.845 178.091 176.300 -0.090 0.000 0.992 327 D CA 1.190 55.119 54.000 -0.117 0.000 0.854 327 D CB -0.188 40.545 40.800 -0.112 0.000 0.936 327 D HN 0.450 nan 8.370 nan 0.000 0.462 328 R N -0.280 120.166 120.500 -0.090 0.000 2.335 328 R HA 0.248 4.587 4.340 -0.002 0.000 0.223 328 R C 1.037 177.321 176.300 -0.028 0.000 0.940 328 R CA 0.454 56.517 56.100 -0.062 0.000 1.086 328 R CB 0.337 30.590 30.300 -0.078 0.000 1.073 328 R HN 0.127 nan 8.270 nan 0.000 0.504 329 G N 0.818 109.596 108.800 -0.036 0.000 2.136 329 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.242 329 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.242 329 G C -0.035 174.867 174.900 0.002 0.000 0.989 329 G CA -0.010 45.077 45.100 -0.021 0.000 0.682 329 G HN 0.173 nan 8.290 nan 0.000 0.522 330 V N 0.913 120.839 119.914 0.019 0.000 2.326 330 V HA 0.570 4.689 4.120 -0.002 0.000 0.281 330 V C 0.126 176.227 176.094 0.012 0.000 1.015 330 V CA -0.847 61.497 62.300 0.072 0.000 0.823 330 V CB 1.542 33.493 31.823 0.213 0.000 1.009 330 V HN 0.371 nan 8.190 nan 0.000 0.436 331 L N 7.971 129.191 121.223 -0.005 0.000 2.282 331 L HA 0.564 4.903 4.340 -0.002 0.000 0.287 331 L C 0.046 176.944 176.870 0.047 0.000 1.075 331 L CA 0.423 55.256 54.840 -0.012 0.000 0.839 331 L CB 0.158 42.238 42.059 0.035 0.000 1.219 331 L HN 0.670 nan 8.230 nan 0.000 0.434 332 I N 1.279 121.884 120.570 0.058 0.000 3.830 332 I HA 0.677 4.846 4.170 -0.002 0.000 0.272 332 I C -0.314 175.991 176.117 0.314 0.000 1.333 332 I CA -1.325 60.039 61.300 0.107 0.000 1.006 332 I CB 1.111 39.111 38.000 0.000 0.000 1.472 332 I HN 0.480 nan 8.210 nan 0.000 0.604 333 R N 1.290 121.920 120.500 0.218 0.000 2.445 333 R HA 0.313 4.652 4.340 -0.002 0.000 0.308 333 R C -1.478 174.901 176.300 0.132 0.000 0.961 333 R CA -0.392 55.812 56.100 0.174 0.000 0.862 333 R CB 0.984 31.309 30.300 0.042 0.000 1.144 333 R HN 0.728 nan 8.270 nan 0.000 0.447 334 D N 3.668 124.044 120.400 -0.040 0.000 2.396 334 D HA 0.076 4.716 4.640 -0.002 0.000 0.225 334 D C 0.466 176.744 176.300 -0.036 0.000 1.121 334 D CA -0.507 53.442 54.000 -0.085 0.000 0.853 334 D CB 1.301 41.926 40.800 -0.293 0.000 1.043 334 D HN 0.344 nan 8.370 nan 0.000 0.500 335 V N 1.843 121.801 119.914 0.073 0.000 3.577 335 V HA 0.395 4.514 4.120 -0.002 0.000 0.294 335 V C 1.402 177.533 176.094 0.062 0.000 1.317 335 V CA 0.149 62.533 62.300 0.141 0.000 1.169 335 V CB -0.582 31.392 31.823 0.251 0.000 1.011 335 V HN 0.733 nan 8.190 nan 0.000 0.426 336 G N 1.066 109.877 108.800 0.018 0.000 2.198 336 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.260 336 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.260 336 G C -0.119 174.802 174.900 0.035 0.000 1.025 336 G CA 0.514 45.611 45.100 -0.006 0.000 0.769 336 G HN 0.532 nan 8.290 nan 0.000 0.507 337 I N 0.914 121.546 120.570 0.103 0.000 2.339 337 I HA 0.579 4.748 4.170 -0.002 0.000 0.290 337 I C 1.047 177.283 176.117 0.198 0.000 0.994 337 I CA -0.955 60.451 61.300 0.177 0.000 1.191 337 I CB 0.980 39.164 38.000 0.306 0.000 1.343 337 I HN 0.344 nan 8.210 nan 0.000 0.458 338 A N 4.386 127.312 122.820 0.176 0.000 2.565 338 A HA 0.395 4.714 4.320 -0.002 0.000 0.237 338 A C 1.398 179.095 177.584 0.189 0.000 1.053 338 A CA 0.846 52.969 52.037 0.143 0.000 0.755 338 A CB -0.278 18.791 19.000 0.115 0.000 0.980 338 A HN 1.402 nan 8.150 nan 0.000 0.506 339 G N 1.252 110.083 108.800 0.052 0.000 2.189 339 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.267 339 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.267 339 G C 0.122 174.764 174.900 -0.430 0.000 0.975 339 G CA 1.263 46.291 45.100 -0.121 0.000 0.644 339 G HN 1.342 nan 8.290 nan 0.000 0.537 340 H N -1.426 117.540 119.070 -0.174 0.000 2.895 340 H HA 0.807 5.362 4.556 -0.002 0.000 0.373 340 H C -0.134 174.920 175.328 -0.458 0.000 1.174 340 H CA -0.754 54.984 56.048 -0.518 0.000 1.144 340 H CB 1.754 30.872 29.762 -1.072 0.000 1.793 340 H HN 0.205 nan 8.280 nan 0.000 0.551 341 L N 0.951 121.848 121.223 -0.544 0.000 2.371 341 L HA 0.566 4.905 4.340 -0.002 0.000 0.262 341 L C -0.529 176.212 176.870 -0.216 0.000 1.006 341 L CA -0.868 53.783 54.840 -0.314 0.000 0.818 341 L CB 2.579 44.456 42.059 -0.304 0.000 1.354 341 L HN 0.398 nan 8.230 nan 0.000 0.415 342 R N 0.691 121.227 120.500 0.060 0.000 2.288 342 R HA 0.377 4.716 4.340 -0.002 0.000 0.326 342 R C -0.916 175.439 176.300 0.092 0.000 0.959 342 R CA -0.223 55.976 56.100 0.165 0.000 0.834 342 R CB 1.599 31.965 30.300 0.109 0.000 1.157 342 R HN 0.598 nan 8.270 nan 0.000 0.470 343 T N 2.864 117.474 114.554 0.092 0.000 2.749 343 T HA 0.164 4.513 4.350 -0.002 0.000 0.287 343 T C 0.004 174.599 174.700 -0.175 0.000 0.970 343 T CA -0.343 61.653 62.100 -0.173 0.000 0.980 343 T CB 0.822 69.261 68.868 -0.715 0.000 0.924 343 T HN 0.686 nan 8.240 nan 0.000 0.456 344 T N 4.830 119.303 114.554 -0.135 0.000 2.897 344 T HA 0.467 4.816 4.350 -0.002 0.000 0.294 344 T C 0.409 175.008 174.700 -0.168 0.000 1.004 344 T CA -1.022 61.031 62.100 -0.079 0.000 1.106 344 T CB 0.191 69.038 68.868 -0.035 0.000 0.949 344 T HN 0.436 nan 8.240 nan 0.000 0.520 345 I N 3.695 124.166 120.570 -0.165 0.000 2.496 345 I HA 0.408 4.577 4.170 -0.002 0.000 0.285 345 I C 1.206 177.255 176.117 -0.114 0.000 1.080 345 I CA 0.029 61.223 61.300 -0.176 0.000 1.404 345 I CB 0.244 38.140 38.000 -0.172 0.000 1.403 345 I HN 0.999 nan 8.210 nan 0.000 0.539 346 G N 5.320 114.058 108.800 -0.104 0.000 3.119 346 G HA2 0.623 4.582 3.960 -0.002 0.000 0.206 346 G HA3 0.623 4.582 3.960 -0.002 0.000 0.206 346 G C -0.221 174.620 174.900 -0.097 0.000 1.313 346 G CA -0.415 44.629 45.100 -0.094 0.000 1.010 346 G HN 0.531 nan 8.290 nan 0.000 0.578 347 V N -1.288 118.514 119.914 -0.187 0.000 3.096 347 V HA 0.281 4.400 4.120 -0.002 0.000 0.306 347 V C -1.414 174.645 176.094 -0.058 0.000 1.088 347 V CA -0.808 61.374 62.300 -0.195 0.000 1.129 347 V CB 1.081 32.731 31.823 -0.289 0.000 1.014 347 V HN 0.446 nan 8.190 nan 0.000 0.486 348 P HA -0.159 nan 4.420 nan 0.000 0.216 348 P C 1.559 178.868 177.300 0.014 0.000 1.153 348 P CA 1.882 64.993 63.100 0.020 0.000 0.858 348 P CB 0.025 31.750 31.700 0.041 0.000 0.789 349 E N 0.720 120.921 120.200 0.002 0.000 2.051 349 E HA -0.224 4.125 4.350 -0.002 0.000 0.192 349 E C 1.844 178.454 176.600 0.016 0.000 0.991 349 E CA 1.373 57.778 56.400 0.008 0.000 0.799 349 E CB -1.242 28.457 29.700 -0.001 0.000 0.748 349 E HN 0.392 nan 8.360 nan 0.000 0.449 350 E N 0.921 121.120 120.200 -0.002 0.000 2.097 350 E HA -0.167 4.182 4.350 -0.002 0.000 0.196 350 E C 2.024 178.654 176.600 0.051 0.000 1.000 350 E CA 1.127 57.534 56.400 0.011 0.000 0.804 350 E CB -0.132 29.551 29.700 -0.028 0.000 0.740 350 E HN 0.258 nan 8.360 nan 0.000 0.454 351 N N 1.024 119.741 118.700 0.029 0.000 2.166 351 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 351 N C 1.330 176.925 175.510 0.142 0.000 1.019 351 N CA 1.065 54.148 53.050 0.054 0.000 0.856 351 N CB -0.211 38.278 38.487 0.005 0.000 0.993 351 N HN 0.210 nan 8.380 nan 0.000 0.426 352 D N 1.006 121.461 120.400 0.093 0.000 2.103 352 D HA -0.014 4.625 4.640 -0.002 0.000 0.199 352 D C 1.859 178.213 176.300 0.091 0.000 0.978 352 D CA 0.871 54.922 54.000 0.084 0.000 0.829 352 D CB -0.255 40.575 40.800 0.049 0.000 0.981 352 D HN 0.166 nan 8.370 nan 0.000 0.464 353 A N 0.915 123.788 122.820 0.088 0.000 1.948 353 A HA -0.217 4.102 4.320 -0.002 0.000 0.220 353 A C 2.081 179.746 177.584 0.135 0.000 1.177 353 A CA 1.327 53.416 52.037 0.085 0.000 0.636 353 A CB -1.045 17.999 19.000 0.073 0.000 0.815 353 A HN 0.313 nan 8.150 nan 0.000 0.449 354 F N 0.311 120.285 119.950 0.040 0.000 2.113 354 F HA -0.071 4.455 4.527 -0.002 0.000 0.297 354 F C 1.819 177.694 175.800 0.126 0.000 1.103 354 F CA 1.674 59.719 58.000 0.075 0.000 1.248 354 F CB -0.302 38.675 39.000 -0.038 0.000 0.999 354 F HN 0.126 nan 8.300 nan 0.000 0.475 355 L N 0.322 121.567 121.223 0.036 0.000 2.083 355 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 355 L C 2.173 178.988 176.870 -0.092 0.000 1.083 355 L CA 1.298 56.091 54.840 -0.078 0.000 0.752 355 L CB -0.887 41.224 42.059 0.087 0.000 0.899 355 L HN 0.134 nan 8.230 nan 0.000 0.433 356 D N 0.385 120.761 120.400 -0.039 0.000 2.087 356 D HA -0.208 4.431 4.640 -0.002 0.000 0.192 356 D C 2.252 178.501 176.300 -0.086 0.000 0.993 356 D CA 1.733 55.708 54.000 -0.041 0.000 0.828 356 D CB -0.209 40.580 40.800 -0.019 0.000 0.968 356 D HN 0.316 nan 8.370 nan 0.000 0.448 357 A N 0.833 123.593 122.820 -0.100 0.000 1.940 357 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 357 A C 2.272 179.641 177.584 -0.359 0.000 1.176 357 A CA 2.450 54.361 52.037 -0.210 0.000 0.631 357 A CB -0.661 18.278 19.000 -0.102 0.000 0.814 357 A HN 0.261 nan 8.150 nan 0.000 0.446 358 A N -0.339 122.379 122.820 -0.170 0.000 1.897 358 A HA 0.278 4.597 4.320 -0.002 0.000 0.215 358 A C 2.495 180.177 177.584 0.163 0.000 1.181 358 A CA 1.708 53.768 52.037 0.039 0.000 0.620 358 A CB -0.982 17.928 19.000 -0.149 0.000 0.821 358 A HN 1.028 nan 8.150 nan 0.000 0.443 359 A N 0.031 122.882 122.820 0.052 0.000 1.892 359 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 359 A C 1.870 179.439 177.584 -0.024 0.000 1.188 359 A CA 1.871 53.931 52.037 0.038 0.000 0.631 359 A CB -0.398 18.604 19.000 0.004 0.000 0.822 359 A HN 0.451 nan 8.150 nan 0.000 0.447 360 E N -0.512 119.643 120.200 -0.074 0.000 2.299 360 E HA 0.057 4.406 4.350 -0.002 0.000 0.193 360 E C 1.711 178.232 176.600 -0.131 0.000 0.998 360 E CA 0.324 56.664 56.400 -0.099 0.000 0.851 360 E CB -0.286 29.349 29.700 -0.110 0.000 0.795 360 E HN 0.722 nan 8.360 nan 0.000 0.492 361 I N 1.574 122.039 120.570 -0.175 0.000 3.001 361 I HA -0.071 4.098 4.170 -0.002 0.000 0.268 361 I C 1.316 177.383 176.117 -0.084 0.000 1.267 361 I CA 0.459 61.642 61.300 -0.194 0.000 1.472 361 I CB 0.020 37.761 38.000 -0.432 0.000 1.089 361 I HN 0.032 nan 8.210 nan 0.000 0.468 365 N N 1.654 120.346 118.700 -0.012 0.000 2.563 365 N HA 0.889 5.628 4.740 -0.002 0.000 0.288 365 N C -1.336 174.173 175.510 -0.002 0.000 1.246 365 N CA -0.588 52.454 53.050 -0.013 0.000 0.946 365 N CB 2.802 41.276 38.487 -0.022 0.000 1.213 365 N HN 0.477 nan 8.380 nan 0.000 0.578 366 L N -0.717 120.499 121.223 -0.012 0.000 3.546 366 L HA 0.196 4.535 4.340 -0.002 0.000 0.258 366 L C -0.918 175.910 176.870 -0.069 0.000 0.984 366 L CA -0.211 54.629 54.840 -0.001 0.000 1.078 366 L CB 1.174 43.267 42.059 0.058 0.000 1.801 366 L HN 0.510 nan 8.230 nan 0.000 0.497 367 S N 2.421 118.011 115.700 -0.184 0.000 2.632 367 S HA 0.903 5.372 4.470 -0.002 0.000 0.267 367 S C -0.083 174.139 174.600 -0.629 0.000 1.276 367 S CA 0.111 58.055 58.200 -0.427 0.000 0.998 367 S CB 0.986 63.806 63.200 -0.633 0.000 0.953 367 S HN 1.224 nan 8.310 nan 0.000 0.547 368 A N 2.519 124.994 122.820 -0.575 0.000 2.271 368 A HA 0.632 4.951 4.320 -0.002 0.000 0.317 368 A C -1.276 176.035 177.584 -0.456 0.000 1.245 368 A CA -0.718 51.071 52.037 -0.413 0.000 0.857 368 A CB 0.118 19.022 19.000 -0.161 0.000 1.175 368 A HN 0.757 nan 8.150 nan 0.000 0.512 369 W N 1.767 123.073 121.300 0.011 0.000 2.578 369 W HA 0.628 5.287 4.660 -0.002 0.000 0.346 369 W C 0.661 177.183 176.519 0.005 0.000 1.075 369 W CA -0.364 56.986 57.345 0.008 0.000 1.233 369 W CB 1.141 30.607 29.460 0.010 0.000 1.358 369 W HN 0.775 nan 8.180 nan 0.000 0.574 370 S N 0.000 115.841 115.700 0.235 0.000 2.498 370 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 370 S CA 0.000 58.284 58.200 0.141 0.000 1.107 370 S CB 0.000 63.250 63.200 0.084 0.000 0.593 370 S HN 0.000 nan 8.310 nan 0.000 0.517