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 1o7t_1_G DATA FIRST_RESID 1 DATA SEQUENCE DITVYNGQHK EAAQAVADAF TRATGIKVKL NSAKGDQLAG QIKEEGSRSP DATA SEQUENCE ADVFYSEQIP ALATLSAANL LEPLPASTIN ETRGKGVPVA AKKDWVALSG DATA SEQUENCE RSRVVVYDTR KLSEKDLEKS VLNYATPKWK NRIGYVPTSG AFLEQIVAIV DATA SEQUENCE KLKGEAAALK WLKGLKEYGK PYAKNSVALQ AVENGEVDAA LINNYYWHAF DATA SEQUENCE AREKGVQNVH TRLNFVRHRD PGALVTYSGA AVLKSSQNKD EAKKFVAFLA DATA SEQUENCE GKEGQRALTA VRAEYPLNPH VVSTFNLEPI AKLEAPQVSA TTVSEKEHAT DATA SEQUENCE RLLEQAGMK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.008 54.000 0.014 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 I N -2.655 117.913 120.570 -0.003 0.000 2.934 2 I HA 0.754 4.961 4.170 0.061 0.000 0.306 2 I C -0.723 175.383 176.117 -0.018 0.000 1.110 2 I CA -0.659 60.635 61.300 -0.010 0.000 1.019 2 I CB 2.611 40.599 38.000 -0.019 0.000 1.227 2 I HN 0.073 nan 8.210 nan 0.000 0.434 3 T N 3.482 118.044 114.554 0.014 0.000 2.758 3 T HA 0.524 4.911 4.350 0.061 0.000 0.285 3 T C -0.372 174.390 174.700 0.104 0.000 0.981 3 T CA -0.355 61.782 62.100 0.061 0.000 0.965 3 T CB 1.454 70.375 68.868 0.089 0.000 0.927 3 T HN 0.391 nan 8.240 nan 0.000 0.448 4 V N 4.672 124.677 119.914 0.153 0.000 2.384 4 V HA 0.321 4.477 4.120 0.061 0.000 0.287 4 V C -0.866 175.484 176.094 0.425 0.000 1.020 4 V CA -0.970 61.482 62.300 0.254 0.000 0.850 4 V CB 0.928 32.878 31.823 0.211 0.000 0.987 4 V HN 0.723 nan 8.190 nan 0.000 0.436 5 Y N 3.845 124.275 120.300 0.216 0.000 2.504 5 Y HA 0.310 4.896 4.550 0.059 0.000 0.351 5 Y C 0.600 176.719 175.900 0.364 0.000 0.988 5 Y CA -0.963 57.272 58.100 0.226 0.000 1.239 5 Y CB 0.418 38.968 38.460 0.149 0.000 1.128 5 Y HN 0.698 nan 8.280 nan 0.000 0.525 6 N N 1.498 120.396 118.700 0.330 0.000 2.426 6 N HA 0.315 5.091 4.740 0.061 0.000 0.257 6 N C 0.756 176.355 175.510 0.149 0.000 1.002 6 N CA -0.077 53.110 53.050 0.228 0.000 0.942 6 N CB 1.259 39.813 38.487 0.113 0.000 1.112 6 N HN 0.709 nan 8.380 nan 0.000 0.499 7 G N 1.895 110.771 108.800 0.127 0.000 3.020 7 G HA2 -0.034 3.963 3.960 0.061 0.000 0.217 7 G HA3 -0.034 3.963 3.960 0.061 0.000 0.217 7 G C 0.484 175.352 174.900 -0.054 0.000 1.144 7 G CA 0.027 45.175 45.100 0.080 0.000 0.760 7 G HN 0.604 nan 8.290 nan 0.000 0.548 8 Q N 0.341 120.023 119.800 -0.196 0.000 2.318 8 Q HA 0.220 4.597 4.340 0.061 0.000 0.222 8 Q C 0.104 176.017 176.000 -0.145 0.000 1.003 8 Q CA -0.751 54.874 55.803 -0.297 0.000 0.936 8 Q CB 0.157 28.435 28.738 -0.767 0.000 1.204 8 Q HN 0.449 nan 8.270 nan 0.000 0.524 9 H N 1.722 120.644 119.070 -0.247 0.000 3.070 9 H HA -0.037 4.557 4.556 0.062 0.000 0.313 9 H C 0.466 175.711 175.328 -0.139 0.000 0.997 9 H CA 0.153 56.094 56.048 -0.179 0.000 1.438 9 H CB 0.817 30.457 29.762 -0.203 0.000 1.455 9 H HN 0.681 nan 8.280 nan 0.000 0.575 10 K N 3.447 123.846 120.400 -0.001 0.000 2.113 10 K HA -0.223 4.134 4.320 0.061 0.000 0.208 10 K C 2.055 178.496 176.600 -0.265 0.000 1.047 10 K CA 1.707 57.927 56.287 -0.111 0.000 0.928 10 K CB 0.055 32.533 32.500 -0.037 0.000 0.716 10 K HN 0.716 nan 8.250 nan 0.000 0.446 11 E N 0.662 120.475 120.200 -0.644 0.000 2.031 11 E HA -0.202 4.184 4.350 0.061 0.000 0.193 11 E C 1.958 178.354 176.600 -0.339 0.000 0.994 11 E CA 1.209 57.272 56.400 -0.561 0.000 0.800 11 E CB -0.063 29.118 29.700 -0.866 0.000 0.752 11 E HN 0.285 nan 8.360 nan 0.000 0.447 12 A N 1.440 124.041 122.820 -0.365 0.000 1.873 12 A HA -0.049 4.308 4.320 0.061 0.000 0.215 12 A C 2.448 179.998 177.584 -0.056 0.000 1.186 12 A CA 1.983 53.942 52.037 -0.130 0.000 0.616 12 A CB -0.842 18.109 19.000 -0.082 0.000 0.823 12 A HN 0.429 nan 8.150 nan 0.000 0.442 13 A N -1.032 121.728 122.820 -0.100 0.000 1.933 13 A HA -0.224 4.132 4.320 0.061 0.000 0.218 13 A C 2.188 179.825 177.584 0.088 0.000 1.175 13 A CA 1.800 53.832 52.037 -0.008 0.000 0.628 13 A CB -0.564 18.371 19.000 -0.109 0.000 0.814 13 A HN 0.656 nan 8.150 nan 0.000 0.444 14 Q N -0.807 119.003 119.800 0.017 0.000 2.079 14 Q HA -0.116 4.261 4.340 0.061 0.000 0.200 14 Q C 2.259 178.304 176.000 0.075 0.000 0.974 14 Q CA 1.391 57.216 55.803 0.036 0.000 0.840 14 Q CB -0.289 28.442 28.738 -0.012 0.000 0.898 14 Q HN 0.644 nan 8.270 nan 0.000 0.430 15 A N -0.357 122.500 122.820 0.062 0.000 1.969 15 A HA -0.103 4.254 4.320 0.061 0.000 0.218 15 A C 2.116 179.805 177.584 0.175 0.000 1.169 15 A CA 1.266 53.358 52.037 0.091 0.000 0.635 15 A CB -0.396 18.639 19.000 0.058 0.000 0.810 15 A HN 0.287 nan 8.150 nan 0.000 0.445 16 V N -0.377 119.672 119.914 0.224 0.000 2.379 16 V HA -0.150 4.007 4.120 0.061 0.000 0.245 16 V C 2.997 179.404 176.094 0.522 0.000 1.044 16 V CA 1.671 64.191 62.300 0.368 0.000 1.036 16 V CB -1.059 30.978 31.823 0.356 0.000 0.664 16 V HN 0.581 nan 8.190 nan 0.000 0.453 17 A N -0.078 122.984 122.820 0.404 0.000 1.930 17 A HA -0.219 4.138 4.320 0.061 0.000 0.217 17 A C 1.968 179.692 177.584 0.233 0.000 1.175 17 A CA 1.860 54.086 52.037 0.315 0.000 0.627 17 A CB -0.533 18.551 19.000 0.141 0.000 0.815 17 A HN 0.520 nan 8.150 nan 0.000 0.443 18 D N 0.134 120.642 120.400 0.180 0.000 2.178 18 D HA -0.017 4.659 4.640 0.061 0.000 0.202 18 D C 2.157 178.538 176.300 0.135 0.000 0.974 18 D CA 1.338 55.410 54.000 0.119 0.000 0.841 18 D CB -0.323 40.529 40.800 0.087 0.000 0.953 18 D HN 0.435 nan 8.370 nan 0.000 0.478 19 A N 0.296 123.255 122.820 0.231 0.000 1.930 19 A HA -0.134 4.223 4.320 0.061 0.000 0.217 19 A C 2.018 179.675 177.584 0.121 0.000 1.175 19 A CA 0.721 52.919 52.037 0.270 0.000 0.627 19 A CB -0.756 18.531 19.000 0.479 0.000 0.815 19 A HN 0.204 nan 8.150 nan 0.000 0.443 20 F N 1.307 121.142 119.950 -0.191 0.000 2.039 20 F HA -0.125 4.440 4.527 0.064 0.000 0.294 20 F C 2.496 178.104 175.800 -0.320 0.000 1.130 20 F CA 2.370 59.965 58.000 -0.675 0.000 1.189 20 F CB -0.906 37.884 39.000 -0.350 0.000 0.983 20 F HN 0.187 nan 8.300 nan 0.000 0.471 21 T N 1.110 115.597 114.554 -0.112 0.000 2.778 21 T HA -0.265 4.122 4.350 0.061 0.000 0.269 21 T C 2.115 176.701 174.700 -0.190 0.000 1.050 21 T CA 1.613 63.598 62.100 -0.192 0.000 1.137 21 T CB -0.444 68.397 68.868 -0.046 0.000 0.860 21 T HN 0.271 nan 8.240 nan 0.000 0.468 22 R N 0.760 121.188 120.500 -0.120 0.000 2.073 22 R HA -0.051 4.326 4.340 0.061 0.000 0.234 22 R C 2.408 178.638 176.300 -0.117 0.000 1.134 22 R CA 1.628 57.681 56.100 -0.079 0.000 0.952 22 R CB -0.321 29.974 30.300 -0.008 0.000 0.850 22 R HN 0.397 nan 8.270 nan 0.000 0.433 23 A N -0.691 122.023 122.820 -0.177 0.000 2.095 23 A HA -0.014 4.343 4.320 0.061 0.000 0.212 23 A C 1.880 179.318 177.584 -0.244 0.000 1.162 23 A CA 1.143 53.081 52.037 -0.164 0.000 0.753 23 A CB -0.011 18.925 19.000 -0.106 0.000 0.840 23 A HN 0.589 nan 8.150 nan 0.000 0.468 24 T N -5.686 108.617 114.554 -0.418 0.000 3.015 24 T HA 0.396 4.783 4.350 0.061 0.000 0.250 24 T C 1.565 176.070 174.700 -0.325 0.000 1.057 24 T CA 1.231 63.059 62.100 -0.453 0.000 1.066 24 T CB 0.231 68.582 68.868 -0.861 0.000 0.959 24 T HN 1.567 nan 8.240 nan 0.000 0.488 25 G N 1.783 110.415 108.800 -0.281 0.000 2.234 25 G HA2 -0.221 3.776 3.960 0.061 0.000 0.260 25 G HA3 -0.221 3.776 3.960 0.061 0.000 0.260 25 G C 0.108 174.907 174.900 -0.169 0.000 0.987 25 G CA 0.211 45.205 45.100 -0.177 0.000 0.625 25 G HN 0.687 nan 8.290 nan 0.000 0.532 26 I N 2.083 122.499 120.570 -0.256 0.000 2.363 26 I HA 0.219 4.426 4.170 0.061 0.000 0.292 26 I C 0.868 176.938 176.117 -0.078 0.000 1.075 26 I CA -0.212 60.995 61.300 -0.155 0.000 1.333 26 I CB 0.634 38.541 38.000 -0.155 0.000 1.415 26 I HN 0.050 nan 8.210 nan 0.000 0.502 27 K N 5.314 125.693 120.400 -0.035 0.000 2.168 27 K HA 0.610 4.967 4.320 0.061 0.000 0.258 27 K C -0.757 175.834 176.600 -0.015 0.000 1.010 27 K CA -0.577 55.699 56.287 -0.019 0.000 0.929 27 K CB 1.380 33.867 32.500 -0.021 0.000 0.998 27 K HN 0.317 nan 8.250 nan 0.000 0.479 28 V N 1.422 121.312 119.914 -0.040 0.000 2.733 28 V HA 0.289 4.446 4.120 0.061 0.000 0.306 28 V C -0.787 175.274 176.094 -0.055 0.000 1.084 28 V CA -1.002 61.238 62.300 -0.100 0.000 0.905 28 V CB 1.751 33.406 31.823 -0.280 0.000 1.010 28 V HN 0.708 nan 8.190 nan 0.000 0.424 29 K N 4.313 124.695 120.400 -0.030 0.000 2.221 29 K HA 0.797 5.154 4.320 0.061 0.000 0.258 29 K C -1.574 175.048 176.600 0.036 0.000 0.944 29 K CA -0.662 55.629 56.287 0.007 0.000 0.823 29 K CB 1.542 34.055 32.500 0.022 0.000 1.113 29 K HN 0.680 nan 8.250 nan 0.000 0.431 30 L N 3.386 124.636 121.223 0.044 0.000 2.313 30 L HA 0.371 4.748 4.340 0.061 0.000 0.283 30 L C -0.557 176.343 176.870 0.050 0.000 1.013 30 L CA -1.071 53.813 54.840 0.075 0.000 0.816 30 L CB 1.574 43.673 42.059 0.067 0.000 1.236 30 L HN 0.639 nan 8.230 nan 0.000 0.419 31 N N 1.456 120.188 118.700 0.053 0.000 2.444 31 N HA 0.302 5.079 4.740 0.061 0.000 0.262 31 N C -1.045 174.416 175.510 -0.082 0.000 0.974 31 N CA -0.137 52.872 53.050 -0.069 0.000 0.933 31 N CB 1.312 39.659 38.487 -0.234 0.000 1.137 31 N HN 0.502 nan 8.380 nan 0.000 0.498 32 S N 1.627 117.293 115.700 -0.057 0.000 2.578 32 S HA 0.950 5.457 4.470 0.061 0.000 0.283 32 S C -0.719 173.852 174.600 -0.048 0.000 1.195 32 S CA -0.419 57.764 58.200 -0.028 0.000 1.050 32 S CB 1.287 64.484 63.200 -0.005 0.000 1.012 32 S HN 0.865 nan 8.310 nan 0.000 0.511 33 A N 2.125 124.937 122.820 -0.013 0.000 2.522 33 A HA 0.429 4.786 4.320 0.061 0.000 0.294 33 A C -1.612 175.995 177.584 0.038 0.000 1.001 33 A CA -1.038 50.993 52.037 -0.009 0.000 0.642 33 A CB 0.553 19.519 19.000 -0.056 0.000 1.326 33 A HN 0.629 nan 8.150 nan 0.000 0.435 34 K N 0.814 121.238 120.400 0.040 0.000 2.451 34 K HA 0.258 4.615 4.320 0.061 0.000 0.280 34 K C 1.613 178.285 176.600 0.119 0.000 1.020 34 K CA 0.584 56.911 56.287 0.068 0.000 1.008 34 K CB 0.637 33.169 32.500 0.052 0.000 0.917 34 K HN 1.011 nan 8.250 nan 0.000 0.478 35 G N 3.784 112.693 108.800 0.182 0.000 2.597 35 G HA2 -0.388 3.609 3.960 0.061 0.000 0.222 35 G HA3 -0.388 3.609 3.960 0.061 0.000 0.222 35 G C 1.094 176.155 174.900 0.268 0.000 1.135 35 G CA 1.679 46.992 45.100 0.354 0.000 0.759 35 G HN 0.884 nan 8.290 nan 0.000 0.595 36 D N 0.455 120.943 120.400 0.147 0.000 2.123 36 D HA -0.153 4.524 4.640 0.061 0.000 0.196 36 D C 2.285 178.617 176.300 0.053 0.000 0.992 36 D CA 1.615 55.670 54.000 0.092 0.000 0.833 36 D CB -0.880 39.960 40.800 0.067 0.000 0.954 36 D HN 0.512 nan 8.370 nan 0.000 0.455 37 Q N -0.069 119.756 119.800 0.042 0.000 2.083 37 Q HA 0.067 4.444 4.340 0.061 0.000 0.198 37 Q C 2.649 178.637 176.000 -0.019 0.000 0.969 37 Q CA 0.713 56.522 55.803 0.009 0.000 0.838 37 Q CB -0.108 28.631 28.738 0.002 0.000 0.900 37 Q HN 0.323 nan 8.270 nan 0.000 0.436 38 L N 0.387 121.596 121.223 -0.023 0.000 2.131 38 L HA -0.156 4.221 4.340 0.061 0.000 0.210 38 L C 2.484 179.224 176.870 -0.217 0.000 1.092 38 L CA 0.787 55.571 54.840 -0.094 0.000 0.759 38 L CB -0.592 41.435 42.059 -0.054 0.000 0.903 38 L HN 0.226 nan 8.230 nan 0.000 0.435 39 A N 0.483 123.175 122.820 -0.213 0.000 1.855 39 A HA -0.094 4.263 4.320 0.061 0.000 0.215 39 A C 2.426 179.955 177.584 -0.092 0.000 1.191 39 A CA 1.644 53.557 52.037 -0.207 0.000 0.613 39 A CB -1.276 17.708 19.000 -0.025 0.000 0.829 39 A HN 0.402 nan 8.150 nan 0.000 0.442 40 G N -1.028 107.749 108.800 -0.037 0.000 2.422 40 G HA2 -0.276 3.721 3.960 0.061 0.000 0.218 40 G HA3 -0.276 3.721 3.960 0.061 0.000 0.218 40 G C 1.635 176.528 174.900 -0.012 0.000 1.146 40 G CA 1.112 46.204 45.100 -0.014 0.000 0.769 40 G HN 0.616 nan 8.290 nan 0.000 0.547 41 Q N -0.205 119.590 119.800 -0.009 0.000 2.084 41 Q HA -0.059 4.318 4.340 0.061 0.000 0.202 41 Q C 2.580 178.604 176.000 0.039 0.000 0.978 41 Q CA 1.132 56.949 55.803 0.023 0.000 0.844 41 Q CB -0.201 28.559 28.738 0.037 0.000 0.898 41 Q HN 0.581 nan 8.270 nan 0.000 0.426 42 I N 0.456 121.033 120.570 0.013 0.000 2.286 42 I HA -0.292 3.915 4.170 0.061 0.000 0.248 42 I C 2.268 178.366 176.117 -0.032 0.000 1.115 42 I CA 1.140 62.418 61.300 -0.036 0.000 1.392 42 I CB -0.215 37.699 38.000 -0.144 0.000 1.065 42 I HN 0.165 nan 8.210 nan 0.000 0.418 43 K N 0.758 121.143 120.400 -0.025 0.000 2.025 43 K HA -0.183 4.174 4.320 0.061 0.000 0.207 43 K C 2.024 178.623 176.600 -0.002 0.000 1.049 43 K CA 1.478 57.759 56.287 -0.011 0.000 0.933 43 K CB -0.128 32.369 32.500 -0.005 0.000 0.714 43 K HN 0.346 nan 8.250 nan 0.000 0.438 44 E N 0.864 121.066 120.200 0.002 0.000 2.038 44 E HA -0.208 4.179 4.350 0.061 0.000 0.195 44 E C 2.003 178.608 176.600 0.008 0.000 1.000 44 E CA 1.441 57.845 56.400 0.007 0.000 0.803 44 E CB 0.020 29.726 29.700 0.011 0.000 0.750 44 E HN 0.339 nan 8.360 nan 0.000 0.448 45 E N 0.065 120.272 120.200 0.012 0.000 2.077 45 E HA -0.074 4.313 4.350 0.061 0.000 0.193 45 E C 1.400 178.000 176.600 -0.000 0.000 0.989 45 E CA 0.491 56.898 56.400 0.012 0.000 0.800 45 E CB -0.202 29.512 29.700 0.023 0.000 0.746 45 E HN 0.301 nan 8.360 nan 0.000 0.452 46 G N 0.992 109.787 108.800 -0.009 0.000 2.531 46 G HA2 -0.423 3.574 3.960 0.061 0.000 0.274 46 G HA3 -0.423 3.574 3.960 0.061 0.000 0.274 46 G C 1.030 175.920 174.900 -0.017 0.000 1.159 46 G CA 0.935 46.028 45.100 -0.011 0.000 0.969 46 G HN 0.457 nan 8.290 nan 0.000 0.554 47 S N 0.204 115.898 115.700 -0.010 0.000 2.547 47 S HA 0.045 4.551 4.470 0.061 0.000 0.235 47 S C 1.857 176.450 174.600 -0.011 0.000 0.980 47 S CA 1.527 59.721 58.200 -0.011 0.000 0.941 47 S CB -0.042 63.156 63.200 -0.004 0.000 0.763 47 S HN 0.701 nan 8.310 nan 0.000 0.532 48 R N 1.199 121.694 120.500 -0.008 0.000 2.317 48 R HA 0.276 4.653 4.340 0.061 0.000 0.208 48 R C 0.569 176.865 176.300 -0.006 0.000 0.914 48 R CA 0.055 56.153 56.100 -0.003 0.000 1.060 48 R CB 0.064 30.366 30.300 0.004 0.000 1.015 48 R HN 0.331 nan 8.270 nan 0.000 0.498 49 S N 1.775 117.460 115.700 -0.024 0.000 2.549 49 S HA 0.107 4.614 4.470 0.061 0.000 0.283 49 S C -1.261 173.300 174.600 -0.065 0.000 1.320 49 S CA -1.386 56.785 58.200 -0.048 0.000 1.058 49 S CB 0.901 64.035 63.200 -0.109 0.000 0.882 49 S HN 0.103 nan 8.310 nan 0.000 0.498 50 P HA 0.179 nan 4.420 nan 0.000 0.240 50 P C -0.008 177.236 177.300 -0.093 0.000 1.190 50 P CA 0.079 63.164 63.100 -0.025 0.000 0.781 50 P CB -0.064 31.668 31.700 0.053 0.000 0.931 51 A N 1.078 123.714 122.820 -0.308 0.000 2.492 51 A HA 0.100 4.457 4.320 0.061 0.000 0.254 51 A C 0.979 178.439 177.584 -0.207 0.000 1.091 51 A CA 0.061 51.827 52.037 -0.451 0.000 0.768 51 A CB -0.011 18.226 19.000 -1.271 0.000 1.028 51 A HN 0.041 nan 8.150 nan 0.000 0.498 52 D N 1.195 121.546 120.400 -0.082 0.000 2.323 52 D HA 0.118 4.795 4.640 0.061 0.000 0.218 52 D C 0.041 176.363 176.300 0.037 0.000 0.973 52 D CA 1.070 55.063 54.000 -0.012 0.000 0.890 52 D CB 0.413 41.224 40.800 0.018 0.000 1.011 52 D HN 0.324 nan 8.370 nan 0.000 0.499 53 V N 1.169 121.132 119.914 0.083 0.000 2.823 53 V HA 0.340 4.496 4.120 0.061 0.000 0.312 53 V C -1.213 175.051 176.094 0.284 0.000 1.072 53 V CA -0.947 61.458 62.300 0.176 0.000 0.937 53 V CB 2.795 34.771 31.823 0.254 0.000 1.013 53 V HN -0.042 nan 8.190 nan 0.000 0.430 54 F N 4.560 124.572 119.950 0.104 0.000 2.445 54 F HA 0.549 5.114 4.527 0.063 0.000 0.348 54 F C -1.193 174.722 175.800 0.191 0.000 1.125 54 F CA -1.688 56.405 58.000 0.155 0.000 0.983 54 F CB 1.038 40.100 39.000 0.102 0.000 1.198 54 F HN 0.515 nan 8.300 nan 0.000 0.436 55 Y N 5.058 125.367 120.300 0.015 0.000 2.518 55 Y HA 0.451 5.035 4.550 0.056 0.000 0.344 55 Y C -0.221 175.426 175.900 -0.421 0.000 0.982 55 Y CA -0.693 57.312 58.100 -0.160 0.000 1.234 55 Y CB 0.621 39.112 38.460 0.052 0.000 1.114 55 Y HN 0.545 nan 8.280 nan 0.000 0.515 56 S N 3.973 119.422 115.700 -0.418 0.000 2.509 56 S HA 0.252 4.759 4.470 0.061 0.000 0.297 56 S C 0.589 175.097 174.600 -0.155 0.000 1.118 56 S CA -0.742 57.155 58.200 -0.506 0.000 1.074 56 S CB 0.676 63.337 63.200 -0.899 0.000 1.038 56 S HN 0.738 nan 8.310 nan 0.000 0.498 57 E N 3.707 123.849 120.200 -0.097 0.000 2.403 57 E HA 0.072 4.459 4.350 0.061 0.000 0.187 57 E C -0.138 176.436 176.600 -0.043 0.000 1.073 57 E CA -0.098 56.267 56.400 -0.059 0.000 0.888 57 E CB -0.312 29.355 29.700 -0.054 0.000 1.035 57 E HN 0.754 nan 8.360 nan 0.000 0.471 58 Q N -0.854 118.899 119.800 -0.077 0.000 2.503 58 Q HA 0.300 4.677 4.340 0.061 0.000 0.268 58 Q C -0.069 175.835 176.000 -0.160 0.000 0.982 58 Q CA -0.639 55.122 55.803 -0.069 0.000 0.907 58 Q CB 0.388 29.115 28.738 -0.019 0.000 1.467 58 Q HN -0.036 nan 8.270 nan 0.000 0.394 59 I N 0.454 120.911 120.570 -0.187 0.000 2.202 59 I HA -0.069 4.138 4.170 0.061 0.000 0.242 59 I C -0.872 175.057 176.117 -0.315 0.000 1.091 59 I CA 0.304 61.370 61.300 -0.391 0.000 1.368 59 I CB -1.272 36.520 38.000 -0.345 0.000 1.058 59 I HN 0.528 nan 8.210 nan 0.000 0.410 60 P HA -0.274 nan 4.420 nan 0.000 0.217 60 P C 1.581 178.857 177.300 -0.039 0.000 1.158 60 P CA 2.301 65.363 63.100 -0.063 0.000 0.887 60 P CB -0.058 31.636 31.700 -0.011 0.000 0.792 61 A N -1.140 121.679 122.820 -0.002 0.000 1.940 61 A HA -0.186 4.170 4.320 0.061 0.000 0.219 61 A C 2.159 179.823 177.584 0.133 0.000 1.176 61 A CA 1.620 53.728 52.037 0.119 0.000 0.631 61 A CB -1.608 17.552 19.000 0.267 0.000 0.814 61 A HN 0.165 nan 8.150 nan 0.000 0.446 62 L N -1.419 119.758 121.223 -0.077 0.000 2.270 62 L HA -0.010 4.367 4.340 0.061 0.000 0.210 62 L C 2.912 179.698 176.870 -0.139 0.000 1.104 62 L CA 0.657 55.386 54.840 -0.185 0.000 0.804 62 L CB -0.349 41.283 42.059 -0.712 0.000 0.937 62 L HN 0.409 nan 8.230 nan 0.000 0.450 63 A N -0.171 122.568 122.820 -0.135 0.000 1.898 63 A HA -0.117 4.240 4.320 0.061 0.000 0.214 63 A C 2.354 179.995 177.584 0.095 0.000 1.183 63 A CA 1.881 53.956 52.037 0.065 0.000 0.622 63 A CB -0.702 18.323 19.000 0.041 0.000 0.824 63 A HN 0.315 nan 8.150 nan 0.000 0.444 64 T N 0.799 115.390 114.554 0.061 0.000 2.674 64 T HA -0.092 4.295 4.350 0.061 0.000 0.265 64 T C 1.727 176.473 174.700 0.076 0.000 1.039 64 T CA 1.448 63.587 62.100 0.064 0.000 1.150 64 T CB -0.416 68.483 68.868 0.053 0.000 0.864 64 T HN 0.332 nan 8.240 nan 0.000 0.427 65 L N 0.980 122.257 121.223 0.090 0.000 2.362 65 L HA -0.032 4.345 4.340 0.061 0.000 0.219 65 L C 2.725 179.666 176.870 0.119 0.000 1.134 65 L CA 0.592 55.487 54.840 0.093 0.000 0.807 65 L CB -0.431 41.695 42.059 0.111 0.000 0.927 65 L HN 0.291 nan 8.230 nan 0.000 0.447 66 S N -0.092 115.701 115.700 0.155 0.000 2.356 66 S HA -0.021 4.486 4.470 0.061 0.000 0.219 66 S C 2.144 176.815 174.600 0.119 0.000 1.036 66 S CA 0.863 59.171 58.200 0.181 0.000 0.965 66 S CB 0.044 63.422 63.200 0.297 0.000 0.864 66 S HN 0.405 nan 8.310 nan 0.000 0.471 67 A N 0.795 123.679 122.820 0.107 0.000 2.131 67 A HA 0.202 4.559 4.320 0.061 0.000 0.220 67 A C 2.060 179.679 177.584 0.057 0.000 1.158 67 A CA 1.693 53.776 52.037 0.075 0.000 0.665 67 A CB -0.784 18.256 19.000 0.068 0.000 0.795 67 A HN 0.710 nan 8.150 nan 0.000 0.460 68 A N -1.435 121.421 122.820 0.059 0.000 2.267 68 A HA 0.229 4.586 4.320 0.061 0.000 0.213 68 A C 0.784 178.393 177.584 0.041 0.000 1.192 68 A CA 0.384 52.447 52.037 0.044 0.000 0.851 68 A CB -0.210 18.813 19.000 0.038 0.000 0.881 68 A HN 0.455 nan 8.150 nan 0.000 0.494 69 N N -0.893 117.839 118.700 0.053 0.000 2.738 69 N HA -0.141 4.636 4.740 0.061 0.000 0.249 69 N C 0.288 175.823 175.510 0.041 0.000 1.047 69 N CA 0.883 53.961 53.050 0.047 0.000 0.707 69 N CB -1.365 37.142 38.487 0.033 0.000 0.937 69 N HN 0.554 nan 8.380 nan 0.000 0.545 70 L N -0.845 120.408 121.223 0.050 0.000 2.590 70 L HA 0.253 4.630 4.340 0.061 0.000 0.227 70 L C 0.992 177.892 176.870 0.050 0.000 1.099 70 L CA 0.341 55.203 54.840 0.037 0.000 0.872 70 L CB 0.209 42.284 42.059 0.027 0.000 1.088 70 L HN 0.110 nan 8.230 nan 0.000 0.479 71 L N -0.221 121.049 121.223 0.078 0.000 2.399 71 L HA 0.344 4.721 4.340 0.061 0.000 0.265 71 L C -0.059 176.850 176.870 0.066 0.000 1.089 71 L CA -0.493 54.404 54.840 0.096 0.000 0.802 71 L CB 1.037 43.192 42.059 0.159 0.000 1.180 71 L HN -0.128 nan 8.230 nan 0.000 0.454 72 E N 3.206 123.443 120.200 0.060 0.000 2.151 72 E HA 0.322 4.709 4.350 0.061 0.000 0.275 72 E C -2.438 174.177 176.600 0.026 0.000 0.936 72 E CA -2.288 54.134 56.400 0.037 0.000 0.777 72 E CB 1.201 30.921 29.700 0.034 0.000 1.108 72 E HN 0.145 nan 8.360 nan 0.000 0.401 73 P HA -0.023 nan 4.420 nan 0.000 0.264 73 P C -0.650 176.642 177.300 -0.013 0.000 1.183 73 P CA 0.372 63.463 63.100 -0.014 0.000 0.763 73 P CB 0.541 32.231 31.700 -0.018 0.000 0.807 74 L N 4.985 126.190 121.223 -0.030 0.000 2.352 74 L HA 0.498 4.875 4.340 0.061 0.000 0.269 74 L C -1.673 175.177 176.870 -0.033 0.000 1.034 74 L CA -2.426 52.399 54.840 -0.026 0.000 0.806 74 L CB 1.263 43.303 42.059 -0.033 0.000 1.244 74 L HN 0.281 nan 8.230 nan 0.000 0.447 75 P HA 0.080 nan 4.420 nan 0.000 0.275 75 P C 0.070 177.351 177.300 -0.032 0.000 1.227 75 P CA -0.326 62.762 63.100 -0.021 0.000 0.781 75 P CB 1.375 33.070 31.700 -0.007 0.000 0.906 76 A N 3.134 125.934 122.820 -0.034 0.000 2.024 76 A HA -0.193 4.164 4.320 0.061 0.000 0.220 76 A C 2.207 179.773 177.584 -0.030 0.000 1.164 76 A CA 2.140 54.153 52.037 -0.040 0.000 0.643 76 A CB -1.451 17.528 19.000 -0.036 0.000 0.806 76 A HN 0.689 nan 8.150 nan 0.000 0.451 77 S N -1.457 114.232 115.700 -0.019 0.000 2.423 77 S HA -0.111 4.396 4.470 0.061 0.000 0.231 77 S C 1.736 176.329 174.600 -0.012 0.000 1.014 77 S CA 1.791 59.985 58.200 -0.010 0.000 0.965 77 S CB -0.782 62.418 63.200 -0.001 0.000 0.785 77 S HN 0.467 nan 8.310 nan 0.000 0.495 78 T N 2.413 116.956 114.554 -0.019 0.000 2.852 78 T HA 0.287 4.674 4.350 0.061 0.000 0.256 78 T C 1.688 176.365 174.700 -0.039 0.000 1.038 78 T CA 1.086 63.170 62.100 -0.026 0.000 1.141 78 T CB -0.326 68.525 68.868 -0.027 0.000 0.869 78 T HN 0.395 nan 8.240 nan 0.000 0.439 79 I N 1.738 122.278 120.570 -0.050 0.000 2.546 79 I HA -0.106 4.101 4.170 0.061 0.000 0.255 79 I C 2.173 178.258 176.117 -0.053 0.000 1.163 79 I CA 0.710 61.970 61.300 -0.066 0.000 1.457 79 I CB -0.347 37.592 38.000 -0.101 0.000 1.092 79 I HN 0.165 nan 8.210 nan 0.000 0.434 80 N N 0.875 119.551 118.700 -0.040 0.000 2.381 80 N HA -0.136 4.641 4.740 0.061 0.000 0.182 80 N C 1.617 177.119 175.510 -0.013 0.000 1.025 80 N CA 0.834 53.867 53.050 -0.028 0.000 0.888 80 N CB -0.114 38.362 38.487 -0.018 0.000 0.965 80 N HN 0.388 nan 8.380 nan 0.000 0.438 81 E N -0.108 120.086 120.200 -0.009 0.000 2.209 81 E HA -0.104 4.283 4.350 0.061 0.000 0.196 81 E C 1.174 177.774 176.600 0.001 0.000 0.993 81 E CA 1.176 57.580 56.400 0.006 0.000 0.819 81 E CB -0.059 29.638 29.700 -0.005 0.000 0.745 81 E HN 0.528 nan 8.360 nan 0.000 0.477 82 T N -1.717 112.829 114.554 -0.014 0.000 3.132 82 T HA 0.181 4.568 4.350 0.061 0.000 0.274 82 T C 0.691 175.379 174.700 -0.020 0.000 1.011 82 T CA -0.596 61.498 62.100 -0.010 0.000 0.899 82 T CB 0.334 69.201 68.868 -0.001 0.000 1.089 82 T HN -0.202 nan 8.240 nan 0.000 0.543 83 R N 1.899 122.381 120.500 -0.029 0.000 2.494 83 R HA 0.479 4.856 4.340 0.061 0.000 0.291 83 R C 0.607 176.885 176.300 -0.036 0.000 0.953 83 R CA 0.647 56.724 56.100 -0.039 0.000 1.098 83 R CB -0.109 30.169 30.300 -0.037 0.000 0.911 83 R HN 0.663 nan 8.270 nan 0.000 0.407 84 G N 1.369 110.144 108.800 -0.041 0.000 2.646 84 G HA2 0.265 4.261 3.960 0.061 0.000 0.291 84 G HA3 0.265 4.261 3.960 0.061 0.000 0.291 84 G C -1.454 173.423 174.900 -0.038 0.000 1.445 84 G CA -0.789 44.291 45.100 -0.033 0.000 0.814 84 G HN 0.279 nan 8.290 nan 0.000 0.495 85 K N 0.250 120.635 120.400 -0.025 0.000 2.378 85 K HA 0.517 4.874 4.320 0.061 0.000 0.288 85 K C 1.251 177.838 176.600 -0.021 0.000 1.057 85 K CA 1.216 57.489 56.287 -0.022 0.000 0.971 85 K CB 0.335 32.828 32.500 -0.012 0.000 0.975 85 K HN 1.825 nan 8.250 nan 0.000 0.475 86 G N 2.246 111.023 108.800 -0.038 0.000 2.217 86 G HA2 -0.244 3.752 3.960 0.061 0.000 0.246 86 G HA3 -0.244 3.752 3.960 0.061 0.000 0.246 86 G C -0.126 174.688 174.900 -0.144 0.000 0.990 86 G CA 0.034 45.108 45.100 -0.044 0.000 0.627 86 G HN 0.554 nan 8.290 nan 0.000 0.522 87 V N 3.096 122.902 119.914 -0.180 0.000 2.572 87 V HA 0.351 4.508 4.120 0.061 0.000 0.291 87 V C -1.140 174.787 176.094 -0.278 0.000 1.039 87 V CA -0.791 61.295 62.300 -0.358 0.000 1.055 87 V CB 1.005 32.717 31.823 -0.185 0.000 0.969 87 V HN 0.194 nan 8.190 nan 0.000 0.482 88 P HA 0.134 nan 4.420 nan 0.000 0.265 88 P C -0.909 176.410 177.300 0.032 0.000 1.187 88 P CA 0.191 63.263 63.100 -0.046 0.000 0.766 88 P CB 0.432 32.166 31.700 0.057 0.000 0.820 89 V N 2.213 122.110 119.914 -0.028 0.000 2.588 89 V HA 0.586 4.742 4.120 0.061 0.000 0.304 89 V C 0.057 175.868 176.094 -0.471 0.000 1.042 89 V CA -1.062 61.092 62.300 -0.244 0.000 0.877 89 V CB 1.834 33.554 31.823 -0.171 0.000 0.996 89 V HN 0.623 nan 8.190 nan 0.000 0.425 90 A N 3.111 125.332 122.820 -0.998 0.000 2.354 90 A HA 0.690 5.047 4.320 0.061 0.000 0.281 90 A C 1.358 178.651 177.584 -0.485 0.000 1.174 90 A CA 0.356 51.731 52.037 -1.102 0.000 0.828 90 A CB 0.810 18.697 19.000 -1.856 0.000 1.099 90 A HN 1.393 nan 8.150 nan 0.000 0.516 91 A N 3.054 125.717 122.820 -0.262 0.000 1.883 91 A HA -0.121 4.236 4.320 0.061 0.000 0.217 91 A C 1.735 179.231 177.584 -0.146 0.000 1.186 91 A CA 1.762 53.710 52.037 -0.149 0.000 0.624 91 A CB -0.278 18.682 19.000 -0.066 0.000 0.822 91 A HN 0.780 nan 8.150 nan 0.000 0.444 92 K N -0.771 119.543 120.400 -0.144 0.000 2.437 92 K HA 0.131 4.488 4.320 0.061 0.000 0.198 92 K C -0.591 175.917 176.600 -0.153 0.000 1.024 92 K CA -0.003 56.219 56.287 -0.109 0.000 1.148 92 K CB 0.204 32.673 32.500 -0.052 0.000 0.860 92 K HN 0.341 nan 8.250 nan 0.000 0.515 93 K N 0.894 121.140 120.400 -0.257 0.000 3.278 93 K HA -0.203 4.154 4.320 0.061 0.000 0.270 93 K C -0.634 175.832 176.600 -0.224 0.000 0.955 93 K CA 0.920 57.039 56.287 -0.280 0.000 0.723 93 K CB -1.579 30.819 32.500 -0.171 0.000 1.382 93 K HN 0.365 nan 8.250 nan 0.000 0.461 94 D N -0.679 119.548 120.400 -0.288 0.000 2.327 94 D HA 0.042 4.719 4.640 0.061 0.000 0.205 94 D C 0.756 177.096 176.300 0.068 0.000 0.989 94 D CA 0.979 54.947 54.000 -0.054 0.000 0.873 94 D CB 0.164 41.036 40.800 0.120 0.000 0.955 94 D HN 0.589 nan 8.370 nan 0.000 0.515 95 W N -0.649 120.644 121.300 -0.011 0.000 3.003 95 W HA 0.675 5.373 4.660 0.064 0.000 0.362 95 W C -1.690 174.801 176.519 -0.047 0.000 1.213 95 W CA -1.041 56.287 57.345 -0.028 0.000 1.157 95 W CB 0.484 29.932 29.460 -0.020 0.000 1.493 95 W HN -0.487 nan 8.180 nan 0.000 0.589 96 V N 1.030 121.139 119.914 0.325 0.000 2.808 96 V HA 0.612 4.769 4.120 0.061 0.000 0.308 96 V C 0.092 176.344 176.094 0.264 0.000 1.099 96 V CA -0.927 61.480 62.300 0.178 0.000 0.920 96 V CB 1.050 32.884 31.823 0.018 0.000 1.014 96 V HN 0.808 nan 8.190 nan 0.000 0.425 97 A N 3.633 126.602 122.820 0.248 0.000 2.388 97 A HA 0.752 5.108 4.320 0.061 0.000 0.257 97 A C 0.456 178.095 177.584 0.091 0.000 1.095 97 A CA -0.025 52.119 52.037 0.178 0.000 0.791 97 A CB 0.434 19.516 19.000 0.137 0.000 1.029 97 A HN 0.903 nan 8.150 nan 0.000 0.489 98 L N 1.165 122.443 121.223 0.091 0.000 2.600 98 L HA 0.209 4.586 4.340 0.061 0.000 0.213 98 L C 1.059 177.987 176.870 0.097 0.000 1.045 98 L CA 0.879 55.750 54.840 0.051 0.000 0.863 98 L CB 0.015 42.070 42.059 -0.007 0.000 1.189 98 L HN 0.870 nan 8.230 nan 0.000 0.484 99 S N -1.249 114.537 115.700 0.144 0.000 2.790 99 S HA 0.829 5.336 4.470 0.061 0.000 0.292 99 S C -0.633 174.045 174.600 0.129 0.000 1.197 99 S CA -0.200 58.084 58.200 0.140 0.000 0.851 99 S CB 1.948 65.200 63.200 0.087 0.000 1.217 99 S HN 0.081 nan 8.310 nan 0.000 0.526 100 G N -0.248 108.591 108.800 0.064 0.000 2.733 100 G HA2 0.655 4.652 3.960 0.061 0.000 0.297 100 G HA3 0.655 4.652 3.960 0.061 0.000 0.297 100 G C -1.795 173.116 174.900 0.019 0.000 1.422 100 G CA -0.956 44.073 45.100 -0.119 0.000 0.942 100 G HN 0.694 nan 8.290 nan 0.000 0.510 101 R N 0.232 120.710 120.500 -0.036 0.000 2.589 101 R HA 0.733 5.110 4.340 0.061 0.000 0.293 101 R C -0.415 175.917 176.300 0.053 0.000 0.963 101 R CA -0.658 55.531 56.100 0.149 0.000 0.905 101 R CB 2.198 32.628 30.300 0.217 0.000 1.144 101 R HN 0.464 nan 8.270 nan 0.000 0.459 102 S N 0.949 116.737 115.700 0.146 0.000 2.532 102 S HA 0.424 4.931 4.470 0.061 0.000 0.301 102 S C -0.543 174.098 174.600 0.068 0.000 1.083 102 S CA -0.852 57.383 58.200 0.058 0.000 1.025 102 S CB 0.923 64.172 63.200 0.083 0.000 1.056 102 S HN 0.371 nan 8.310 nan 0.000 0.494 103 R N 2.108 122.617 120.500 0.014 0.000 2.340 103 R HA 0.466 4.843 4.340 0.061 0.000 0.300 103 R C -0.114 176.136 176.300 -0.084 0.000 1.069 103 R CA -0.184 55.906 56.100 -0.017 0.000 0.984 103 R CB 0.879 31.168 30.300 -0.019 0.000 1.003 103 R HN 0.574 nan 8.270 nan 0.000 0.459 104 V N -0.542 119.281 119.914 -0.152 0.000 3.167 104 V HA 0.627 4.784 4.120 0.061 0.000 0.310 104 V C -0.706 175.228 176.094 -0.266 0.000 1.207 104 V CA -0.927 61.181 62.300 -0.320 0.000 1.059 104 V CB 2.508 34.030 31.823 -0.502 0.000 1.079 104 V HN 0.290 nan 8.190 nan 0.000 0.446 105 V N 1.772 121.496 119.914 -0.316 0.000 2.376 105 V HA 0.514 4.671 4.120 0.061 0.000 0.287 105 V C -0.022 175.962 176.094 -0.183 0.000 1.015 105 V CA -0.419 61.726 62.300 -0.259 0.000 0.834 105 V CB 1.267 32.919 31.823 -0.285 0.000 1.001 105 V HN 0.909 nan 8.190 nan 0.000 0.428 106 V N 7.870 127.689 119.914 -0.159 0.000 2.567 106 V HA 0.719 4.876 4.120 0.061 0.000 0.289 106 V C -0.724 175.379 176.094 0.016 0.000 1.049 106 V CA -0.010 62.207 62.300 -0.137 0.000 0.969 106 V CB 1.332 33.074 31.823 -0.135 0.000 0.995 106 V HN 0.862 nan 8.190 nan 0.000 0.471 107 Y N 2.806 123.029 120.300 -0.129 0.000 2.615 107 Y HA 0.689 5.274 4.550 0.059 0.000 0.341 107 Y C -0.906 175.002 175.900 0.014 0.000 1.089 107 Y CA -1.851 56.226 58.100 -0.038 0.000 1.049 107 Y CB 1.232 39.688 38.460 -0.007 0.000 1.296 107 Y HN 0.547 nan 8.280 nan 0.000 0.470 108 D N 0.818 121.294 120.400 0.126 0.000 2.313 108 D HA 0.212 4.888 4.640 0.061 0.000 0.239 108 D C 0.508 176.880 176.300 0.120 0.000 1.142 108 D CA -0.047 53.996 54.000 0.071 0.000 0.847 108 D CB 1.741 42.596 40.800 0.092 0.000 1.082 108 D HN 0.748 nan 8.370 nan 0.000 0.480 109 T N 3.679 118.248 114.554 0.024 0.000 2.977 109 T HA -0.106 4.281 4.350 0.061 0.000 0.271 109 T C 1.737 176.501 174.700 0.107 0.000 1.105 109 T CA 0.902 63.055 62.100 0.089 0.000 1.116 109 T CB 0.085 68.982 68.868 0.049 0.000 0.878 109 T HN 0.414 nan 8.240 nan 0.000 0.509 110 R N 0.556 121.095 120.500 0.065 0.000 2.193 110 R HA 0.113 4.489 4.340 0.061 0.000 0.213 110 R C 2.276 178.606 176.300 0.051 0.000 1.055 110 R CA 0.836 56.953 56.100 0.027 0.000 0.995 110 R CB 0.091 30.361 30.300 -0.049 0.000 0.893 110 R HN 0.355 nan 8.270 nan 0.000 0.459 111 K N -0.413 120.040 120.400 0.090 0.000 2.216 111 K HA 0.193 4.550 4.320 0.061 0.000 0.207 111 K C 0.560 177.232 176.600 0.119 0.000 1.041 111 K CA 0.390 56.734 56.287 0.094 0.000 0.966 111 K CB 0.347 32.908 32.500 0.103 0.000 0.955 111 K HN -0.065 nan 8.250 nan 0.000 0.468 112 L N 0.295 121.639 121.223 0.201 0.000 2.298 112 L HA 0.343 4.720 4.340 0.061 0.000 0.268 112 L C -0.372 176.632 176.870 0.224 0.000 1.010 112 L CA -0.721 54.225 54.840 0.177 0.000 0.812 112 L CB 2.063 44.219 42.059 0.161 0.000 1.331 112 L HN -0.025 nan 8.230 nan 0.000 0.450 113 S N -1.116 114.627 115.700 0.071 0.000 2.599 113 S HA 0.239 4.746 4.470 0.061 0.000 0.287 113 S C 0.360 174.884 174.600 -0.125 0.000 1.105 113 S CA -0.744 57.509 58.200 0.088 0.000 0.899 113 S CB 2.003 65.254 63.200 0.085 0.000 1.100 113 S HN 0.538 nan 8.310 nan 0.000 0.482 114 E N 1.545 121.710 120.200 -0.058 0.000 2.169 114 E HA -0.242 4.145 4.350 0.061 0.000 0.202 114 E C 1.230 177.789 176.600 -0.068 0.000 1.016 114 E CA 1.569 57.906 56.400 -0.104 0.000 0.817 114 E CB -0.254 29.477 29.700 0.051 0.000 0.736 114 E HN 0.566 nan 8.360 nan 0.000 0.462 115 K N 0.756 121.148 120.400 -0.015 0.000 2.551 115 K HA 0.001 4.358 4.320 0.061 0.000 0.192 115 K C 0.782 177.385 176.600 0.006 0.000 1.027 115 K CA 0.770 57.060 56.287 0.005 0.000 1.059 115 K CB 0.264 32.776 32.500 0.020 0.000 0.831 115 K HN -0.029 nan 8.250 nan 0.000 0.508 116 D N -0.104 120.291 120.400 -0.007 0.000 2.417 116 D HA 0.075 4.752 4.640 0.061 0.000 0.207 116 D C 0.081 176.464 176.300 0.139 0.000 1.075 116 D CA -0.058 53.966 54.000 0.040 0.000 0.851 116 D CB 0.415 41.234 40.800 0.032 0.000 0.976 116 D HN 0.081 nan 8.370 nan 0.000 0.505 117 L N 1.510 122.767 121.223 0.057 0.000 2.475 117 L HA 0.164 4.541 4.340 0.061 0.000 0.253 117 L C 1.125 178.035 176.870 0.066 0.000 1.198 117 L CA 0.142 55.040 54.840 0.097 0.000 0.814 117 L CB 0.355 42.378 42.059 -0.060 0.000 1.134 117 L HN -0.147 nan 8.230 nan 0.000 0.478 118 E N 0.953 121.121 120.200 -0.053 0.000 2.392 118 E HA 0.072 4.459 4.350 0.061 0.000 0.259 118 E C 0.517 177.090 176.600 -0.046 0.000 1.108 118 E CA -0.298 55.996 56.400 -0.176 0.000 0.916 118 E CB 0.769 30.074 29.700 -0.659 0.000 0.989 118 E HN 0.233 nan 8.360 nan 0.000 0.432 119 K N -0.004 120.376 120.400 -0.033 0.000 2.393 119 K HA 0.123 4.480 4.320 0.061 0.000 0.193 119 K C 0.404 177.021 176.600 0.027 0.000 1.026 119 K CA 0.090 56.394 56.287 0.028 0.000 1.064 119 K CB 0.518 33.033 32.500 0.025 0.000 0.833 119 K HN 0.224 nan 8.250 nan 0.000 0.521 120 S N -0.225 115.461 115.700 -0.023 0.000 2.543 120 S HA 0.196 4.703 4.470 0.061 0.000 0.271 120 S C 0.441 175.036 174.600 -0.008 0.000 1.148 120 S CA -0.592 57.598 58.200 -0.017 0.000 0.914 120 S CB 1.853 65.034 63.200 -0.032 0.000 1.096 120 S HN -0.131 nan 8.310 nan 0.000 0.471 121 V N 6.225 126.169 119.914 0.049 0.000 2.594 121 V HA -0.050 4.106 4.120 0.061 0.000 0.253 121 V C 1.812 178.080 176.094 0.290 0.000 1.069 121 V CA 2.008 64.438 62.300 0.217 0.000 1.082 121 V CB -0.673 31.194 31.823 0.072 0.000 0.680 121 V HN 0.869 nan 8.190 nan 0.000 0.469 122 L N 0.419 121.661 121.223 0.031 0.000 2.261 122 L HA -0.146 4.231 4.340 0.061 0.000 0.216 122 L C 2.248 179.267 176.870 0.247 0.000 1.114 122 L CA 1.388 56.296 54.840 0.112 0.000 0.777 122 L CB -0.811 41.222 42.059 -0.043 0.000 0.910 122 L HN 0.411 nan 8.230 nan 0.000 0.440 123 N N -0.674 118.058 118.700 0.053 0.000 2.396 123 N HA -0.150 4.627 4.740 0.061 0.000 0.180 123 N C 1.674 177.109 175.510 -0.126 0.000 1.028 123 N CA 1.045 54.057 53.050 -0.064 0.000 0.893 123 N CB -0.130 38.249 38.487 -0.181 0.000 0.967 123 N HN 0.374 nan 8.380 nan 0.000 0.440 124 Y N 1.143 121.418 120.300 -0.042 0.000 2.352 124 Y HA 0.048 4.634 4.550 0.059 0.000 0.292 124 Y C 1.670 177.556 175.900 -0.023 0.000 1.136 124 Y CA 0.347 58.310 58.100 -0.227 0.000 1.227 124 Y CB -0.242 38.020 38.460 -0.330 0.000 0.991 124 Y HN -0.047 nan 8.280 nan 0.000 0.545 125 A N 0.976 123.873 122.820 0.129 0.000 3.033 125 A HA 0.334 4.690 4.320 0.061 0.000 0.250 125 A C 0.391 178.044 177.584 0.115 0.000 1.633 125 A CA 0.469 52.541 52.037 0.058 0.000 1.290 125 A CB -1.462 17.492 19.000 -0.076 0.000 1.048 125 A HN 0.276 nan 8.150 nan 0.000 0.648 126 T N -4.598 109.979 114.554 0.038 0.000 2.883 126 T HA 0.565 4.952 4.350 0.061 0.000 0.296 126 T C -2.524 171.813 174.700 -0.605 0.000 1.117 126 T CA -1.652 60.319 62.100 -0.216 0.000 1.006 126 T CB 1.686 70.522 68.868 -0.053 0.000 1.191 126 T HN -0.093 nan 8.240 nan 0.000 0.508 127 P HA -0.098 nan 4.420 nan 0.000 0.217 127 P C 1.418 178.526 177.300 -0.320 0.000 1.148 127 P CA 1.016 63.641 63.100 -0.792 0.000 0.828 127 P CB 0.129 31.558 31.700 -0.451 0.000 0.783 128 K N -1.218 119.041 120.400 -0.236 0.000 2.103 128 K HA -0.153 4.204 4.320 0.061 0.000 0.207 128 K C 0.514 176.885 176.600 -0.381 0.000 1.048 128 K CA 1.253 57.365 56.287 -0.292 0.000 0.930 128 K CB -0.324 31.987 32.500 -0.316 0.000 0.716 128 K HN 0.175 nan 8.250 nan 0.000 0.444 129 W N 2.140 123.410 121.300 -0.051 0.000 3.086 129 W HA 0.221 4.922 4.660 0.069 0.000 0.436 129 W C -0.330 176.242 176.519 0.089 0.000 0.939 129 W CA -0.894 56.482 57.345 0.052 0.000 2.108 129 W CB 0.203 29.751 29.460 0.147 0.000 1.093 129 W HN -0.144 nan 8.180 nan 0.000 0.783 130 K N 1.998 122.507 120.400 0.181 0.000 2.419 130 K HA -0.059 4.298 4.320 0.061 0.000 0.282 130 K C 0.844 177.549 176.600 0.175 0.000 1.056 130 K CA 0.733 57.157 56.287 0.228 0.000 1.035 130 K CB -0.191 32.422 32.500 0.188 0.000 0.921 130 K HN 0.147 nan 8.250 nan 0.000 0.472 131 N N 3.254 122.066 118.700 0.187 0.000 2.741 131 N HA -0.224 4.552 4.740 0.061 0.000 0.251 131 N C -0.463 175.151 175.510 0.173 0.000 1.112 131 N CA 1.251 54.389 53.050 0.147 0.000 0.750 131 N CB -0.649 37.895 38.487 0.095 0.000 1.119 131 N HN 0.757 nan 8.380 nan 0.000 0.561 132 R N -0.631 120.018 120.500 0.248 0.000 2.509 132 R HA 0.321 4.697 4.340 0.061 0.000 0.297 132 R C -0.046 176.493 176.300 0.398 0.000 0.951 132 R CA -0.248 56.036 56.100 0.307 0.000 1.103 132 R CB 1.019 31.498 30.300 0.298 0.000 1.283 132 R HN 0.140 nan 8.270 nan 0.000 0.534 133 I N 0.382 121.150 120.570 0.329 0.000 2.512 133 I HA 0.418 4.625 4.170 0.061 0.000 0.287 133 I C -0.561 175.686 176.117 0.216 0.000 1.069 133 I CA -0.594 60.825 61.300 0.198 0.000 1.056 133 I CB 1.797 39.852 38.000 0.092 0.000 1.229 133 I HN 0.031 nan 8.210 nan 0.000 0.429 134 G N 6.218 115.141 108.800 0.205 0.000 2.412 134 G HA2 0.578 4.575 3.960 0.061 0.000 0.318 134 G HA3 0.578 4.575 3.960 0.061 0.000 0.318 134 G C -1.611 173.456 174.900 0.278 0.000 1.146 134 G CA -0.320 44.997 45.100 0.362 0.000 0.882 134 G HN 0.674 nan 8.290 nan 0.000 0.501 135 Y N -1.570 118.741 120.300 0.018 0.000 2.625 135 Y HA 0.676 5.261 4.550 0.058 0.000 0.338 135 Y C -1.065 174.681 175.900 -0.257 0.000 1.123 135 Y CA -2.003 56.002 58.100 -0.158 0.000 1.046 135 Y CB 1.427 39.740 38.460 -0.245 0.000 1.299 135 Y HN 0.373 nan 8.280 nan 0.000 0.464 136 V N 3.396 123.036 119.914 -0.455 0.000 2.289 136 V HA 0.283 4.440 4.120 0.061 0.000 0.272 136 V C -1.782 173.855 176.094 -0.762 0.000 1.026 136 V CA -1.543 60.454 62.300 -0.505 0.000 0.807 136 V CB 1.090 32.755 31.823 -0.262 0.000 1.044 136 V HN 0.798 nan 8.190 nan 0.000 0.443 137 P HA -0.135 nan 4.420 nan 0.000 0.221 137 P C 1.158 178.367 177.300 -0.152 0.000 1.145 137 P CA 1.418 64.200 63.100 -0.529 0.000 0.795 137 P CB 0.104 31.627 31.700 -0.296 0.000 0.775 138 T N -4.708 109.757 114.554 -0.148 0.000 3.107 138 T HA 0.114 4.501 4.350 0.061 0.000 0.249 138 T C 0.951 175.663 174.700 0.020 0.000 1.096 138 T CA -0.288 61.792 62.100 -0.034 0.000 1.012 138 T CB -0.543 68.293 68.868 -0.053 0.000 0.977 138 T HN -0.009 nan 8.240 nan 0.000 0.527 139 S N 0.531 116.248 115.700 0.028 0.000 2.564 139 S HA 0.470 4.977 4.470 0.061 0.000 0.278 139 S C 1.679 176.391 174.600 0.187 0.000 1.333 139 S CA -0.139 58.123 58.200 0.103 0.000 1.048 139 S CB 0.638 63.907 63.200 0.114 0.000 0.900 139 S HN 0.452 nan 8.310 nan 0.000 0.505 140 G N 3.155 112.040 108.800 0.141 0.000 2.408 140 G HA2 0.046 4.043 3.960 0.061 0.000 0.215 140 G HA3 0.046 4.043 3.960 0.061 0.000 0.215 140 G C 1.478 176.461 174.900 0.138 0.000 1.156 140 G CA 0.602 45.780 45.100 0.130 0.000 0.793 140 G HN 0.919 nan 8.290 nan 0.000 0.535 141 A N 0.301 123.212 122.820 0.152 0.000 1.968 141 A HA 0.169 4.526 4.320 0.061 0.000 0.217 141 A C 2.068 179.749 177.584 0.162 0.000 1.169 141 A CA 1.192 53.309 52.037 0.134 0.000 0.638 141 A CB -0.464 18.619 19.000 0.138 0.000 0.812 141 A HN 0.352 nan 8.150 nan 0.000 0.446 142 F N 0.327 120.323 119.950 0.077 0.000 2.134 142 F HA -0.160 4.411 4.527 0.074 0.000 0.299 142 F C 1.803 177.680 175.800 0.128 0.000 1.097 142 F CA 1.769 59.840 58.000 0.117 0.000 1.264 142 F CB -0.309 38.759 39.000 0.114 0.000 1.001 142 F HN 0.213 nan 8.300 nan 0.000 0.479 143 L N 0.604 121.911 121.223 0.140 0.000 2.046 143 L HA -0.152 4.224 4.340 0.061 0.000 0.208 143 L C 2.260 179.117 176.870 -0.022 0.000 1.077 143 L CA 1.803 56.664 54.840 0.034 0.000 0.747 143 L CB -0.884 41.235 42.059 0.100 0.000 0.896 143 L HN 0.066 nan 8.230 nan 0.000 0.432 144 E N -0.603 119.604 120.200 0.012 0.000 2.204 144 E HA -0.263 4.124 4.350 0.061 0.000 0.195 144 E C 2.050 178.619 176.600 -0.052 0.000 0.990 144 E CA 0.994 57.393 56.400 -0.002 0.000 0.821 144 E CB -0.011 29.704 29.700 0.024 0.000 0.750 144 E HN 0.586 nan 8.360 nan 0.000 0.477 145 Q N 0.821 120.565 119.800 -0.093 0.000 2.119 145 Q HA -0.053 4.324 4.340 0.061 0.000 0.201 145 Q C 2.035 177.889 176.000 -0.244 0.000 0.972 145 Q CA 1.058 56.758 55.803 -0.172 0.000 0.847 145 Q CB -0.192 28.442 28.738 -0.172 0.000 0.903 145 Q HN 0.284 nan 8.270 nan 0.000 0.433 146 I N -0.663 119.778 120.570 -0.216 0.000 2.252 146 I HA -0.234 3.973 4.170 0.061 0.000 0.245 146 I C 2.020 178.075 176.117 -0.104 0.000 1.102 146 I CA 0.775 61.981 61.300 -0.158 0.000 1.385 146 I CB -0.272 37.653 38.000 -0.124 0.000 1.064 146 I HN 0.060 nan 8.210 nan 0.000 0.414 147 V N 1.163 121.037 119.914 -0.067 0.000 2.287 147 V HA -0.319 3.838 4.120 0.061 0.000 0.248 147 V C 2.733 178.808 176.094 -0.032 0.000 1.053 147 V CA 2.113 64.402 62.300 -0.018 0.000 1.027 147 V CB -1.031 30.795 31.823 0.004 0.000 0.646 147 V HN 0.506 nan 8.190 nan 0.000 0.447 148 A N -0.256 122.524 122.820 -0.067 0.000 1.933 148 A HA -0.150 4.207 4.320 0.061 0.000 0.218 148 A C 2.164 179.686 177.584 -0.105 0.000 1.175 148 A CA 1.825 53.817 52.037 -0.075 0.000 0.628 148 A CB -0.528 18.419 19.000 -0.088 0.000 0.814 148 A HN 0.526 nan 8.150 nan 0.000 0.444 149 I N -0.393 120.077 120.570 -0.168 0.000 2.315 149 I HA -0.179 4.028 4.170 0.061 0.000 0.248 149 I C 2.209 178.267 176.117 -0.099 0.000 1.117 149 I CA 0.840 62.024 61.300 -0.194 0.000 1.404 149 I CB -0.222 37.577 38.000 -0.334 0.000 1.071 149 I HN 0.140 nan 8.210 nan 0.000 0.419 150 V N 0.879 120.762 119.914 -0.051 0.000 2.427 150 V HA -0.248 3.909 4.120 0.061 0.000 0.248 150 V C 2.360 178.460 176.094 0.010 0.000 1.051 150 V CA 1.740 64.049 62.300 0.016 0.000 1.048 150 V CB -0.643 31.236 31.823 0.094 0.000 0.666 150 V HN 0.385 nan 8.190 nan 0.000 0.456 151 K N -0.324 120.073 120.400 -0.005 0.000 2.155 151 K HA 0.044 4.401 4.320 0.061 0.000 0.203 151 K C 1.988 178.577 176.600 -0.018 0.000 1.052 151 K CA 1.043 57.326 56.287 -0.006 0.000 0.948 151 K CB -0.077 32.420 32.500 -0.004 0.000 0.728 151 K HN 0.379 nan 8.250 nan 0.000 0.448 152 L N 0.157 121.358 121.223 -0.036 0.000 2.298 152 L HA -0.007 4.370 4.340 0.061 0.000 0.209 152 L C 1.744 178.590 176.870 -0.040 0.000 1.084 152 L CA 0.681 55.497 54.840 -0.040 0.000 0.816 152 L CB 0.123 42.147 42.059 -0.058 0.000 0.967 152 L HN -0.038 nan 8.230 nan 0.000 0.460 153 K N -0.272 120.101 120.400 -0.045 0.000 2.450 153 K HA 0.390 4.747 4.320 0.061 0.000 0.206 153 K C 0.489 177.079 176.600 -0.017 0.000 1.148 153 K CA 0.674 56.939 56.287 -0.037 0.000 1.014 153 K CB 1.616 34.081 32.500 -0.058 0.000 0.966 153 K HN 0.200 nan 8.250 nan 0.000 0.566 154 G N 1.577 110.373 108.800 -0.007 0.000 2.570 154 G HA2 -0.188 3.809 3.960 0.061 0.000 0.686 154 G HA3 -0.188 3.809 3.960 0.061 0.000 0.686 154 G C 0.308 175.228 174.900 0.033 0.000 1.257 154 G CA -0.171 44.936 45.100 0.012 0.000 0.846 154 G HN 0.023 nan 8.290 nan 0.000 0.627 155 E N 0.017 120.255 120.200 0.063 0.000 2.077 155 E HA -0.117 4.270 4.350 0.061 0.000 0.193 155 E C 2.810 179.456 176.600 0.075 0.000 0.989 155 E CA 1.963 58.429 56.400 0.110 0.000 0.800 155 E CB -0.195 29.600 29.700 0.158 0.000 0.746 155 E HN 0.971 nan 8.360 nan 0.000 0.452 156 A N 1.320 124.174 122.820 0.056 0.000 1.908 156 A HA -0.176 4.181 4.320 0.061 0.000 0.218 156 A C 2.398 180.014 177.584 0.053 0.000 1.181 156 A CA 2.046 54.113 52.037 0.050 0.000 0.627 156 A CB -0.790 18.233 19.000 0.039 0.000 0.818 156 A HN 0.403 nan 8.150 nan 0.000 0.445 157 A N -0.158 122.687 122.820 0.040 0.000 1.883 157 A HA 0.120 4.477 4.320 0.061 0.000 0.217 157 A C 2.551 180.179 177.584 0.073 0.000 1.186 157 A CA 2.361 54.422 52.037 0.041 0.000 0.624 157 A CB -1.168 17.830 19.000 -0.004 0.000 0.822 157 A HN 1.133 nan 8.150 nan 0.000 0.444 158 A N -0.381 122.467 122.820 0.047 0.000 1.865 158 A HA -0.115 4.242 4.320 0.061 0.000 0.217 158 A C 2.189 179.865 177.584 0.154 0.000 1.191 158 A CA 1.906 53.991 52.037 0.080 0.000 0.623 158 A CB -0.802 18.211 19.000 0.021 0.000 0.826 158 A HN 0.849 nan 8.150 nan 0.000 0.444 159 L N -0.052 121.225 121.223 0.090 0.000 2.042 159 L HA -0.165 4.212 4.340 0.061 0.000 0.210 159 L C 2.327 179.254 176.870 0.095 0.000 1.076 159 L CA 2.728 57.613 54.840 0.074 0.000 0.749 159 L CB -0.478 41.610 42.059 0.049 0.000 0.893 159 L HN 0.474 nan 8.230 nan 0.000 0.432 160 K N -1.638 118.830 120.400 0.112 0.000 2.097 160 K HA -0.264 4.093 4.320 0.061 0.000 0.206 160 K C 2.066 178.767 176.600 0.169 0.000 1.049 160 K CA 1.768 58.126 56.287 0.117 0.000 0.933 160 K CB -0.484 32.081 32.500 0.108 0.000 0.717 160 K HN 0.513 nan 8.250 nan 0.000 0.442 161 W N 1.499 122.795 121.300 -0.007 0.000 2.379 161 W HA -0.104 4.602 4.660 0.077 0.000 0.307 161 W C 1.542 178.048 176.519 -0.021 0.000 1.200 161 W CA 1.190 58.527 57.345 -0.014 0.000 1.297 161 W CB -0.356 29.080 29.460 -0.039 0.000 1.140 161 W HN -0.030 nan 8.180 nan 0.000 0.507 162 L N 0.665 121.911 121.223 0.038 0.000 2.046 162 L HA -0.257 4.120 4.340 0.061 0.000 0.208 162 L C 2.632 179.416 176.870 -0.144 0.000 1.077 162 L CA 1.312 56.072 54.840 -0.134 0.000 0.747 162 L CB -0.961 41.104 42.059 0.010 0.000 0.896 162 L HN -0.129 nan 8.230 nan 0.000 0.432 163 K N 0.313 120.679 120.400 -0.057 0.000 2.057 163 K HA -0.105 4.252 4.320 0.061 0.000 0.207 163 K C 2.109 178.655 176.600 -0.088 0.000 1.049 163 K CA 1.532 57.785 56.287 -0.056 0.000 0.931 163 K CB -0.862 31.633 32.500 -0.008 0.000 0.714 163 K HN 0.389 nan 8.250 nan 0.000 0.440 164 G N 1.426 110.205 108.800 -0.035 0.000 2.408 164 G HA2 -0.188 3.809 3.960 0.061 0.000 0.217 164 G HA3 -0.188 3.809 3.960 0.061 0.000 0.217 164 G C 1.693 176.580 174.900 -0.022 0.000 1.150 164 G CA 0.317 45.469 45.100 0.087 0.000 0.776 164 G HN 0.135 nan 8.290 nan 0.000 0.542 165 L N -0.145 120.906 121.223 -0.286 0.000 2.093 165 L HA -0.014 4.363 4.340 0.061 0.000 0.208 165 L C 2.769 179.404 176.870 -0.392 0.000 1.085 165 L CA 1.304 55.837 54.840 -0.510 0.000 0.755 165 L CB -0.188 41.249 42.059 -1.037 0.000 0.904 165 L HN 0.183 nan 8.230 nan 0.000 0.435 166 K N 0.404 120.646 120.400 -0.263 0.000 2.211 166 K HA -0.219 4.138 4.320 0.061 0.000 0.203 166 K C 1.910 178.408 176.600 -0.170 0.000 1.050 166 K CA 1.335 57.554 56.287 -0.113 0.000 0.945 166 K CB 0.071 32.522 32.500 -0.082 0.000 0.732 166 K HN 0.103 nan 8.250 nan 0.000 0.451 167 E N -1.208 118.791 120.200 -0.334 0.000 2.140 167 E HA -0.047 4.340 4.350 0.061 0.000 0.191 167 E C 0.874 177.066 176.600 -0.679 0.000 0.973 167 E CA 1.275 57.316 56.400 -0.598 0.000 0.829 167 E CB -0.034 29.094 29.700 -0.952 0.000 0.781 167 E HN 0.504 nan 8.360 nan 0.000 0.466 168 Y N -1.446 118.846 120.300 -0.013 0.000 2.430 168 Y HA 0.461 5.047 4.550 0.060 0.000 0.248 168 Y C 1.197 177.129 175.900 0.053 0.000 1.108 168 Y CA -0.180 57.935 58.100 0.026 0.000 1.264 168 Y CB 0.347 38.837 38.460 0.050 0.000 1.172 168 Y HN 0.008 nan 8.280 nan 0.000 0.520 169 G N 0.950 109.819 108.800 0.114 0.000 2.580 169 G HA2 0.448 4.445 3.960 0.061 0.000 0.278 169 G HA3 0.448 4.445 3.960 0.061 0.000 0.278 169 G C -1.019 174.052 174.900 0.286 0.000 1.212 169 G CA -0.636 44.578 45.100 0.189 0.000 0.939 169 G HN 0.053 nan 8.290 nan 0.000 0.513 170 K N 1.163 121.742 120.400 0.298 0.000 2.535 170 K HA 0.385 4.742 4.320 0.061 0.000 0.253 170 K C -2.533 173.719 176.600 -0.580 0.000 0.953 170 K CA -1.864 54.364 56.287 -0.099 0.000 0.863 170 K CB 2.656 35.099 32.500 -0.095 0.000 1.111 170 K HN 0.270 nan 8.250 nan 0.000 0.431 171 P HA 0.146 nan 4.420 nan 0.000 0.277 171 P C -1.272 175.369 177.300 -1.098 0.000 1.240 171 P CA -0.175 62.230 63.100 -1.158 0.000 0.798 171 P CB 0.775 31.939 31.700 -0.893 0.000 0.979 172 Y N -0.773 119.257 120.300 -0.450 0.000 2.581 172 Y HA 0.451 5.036 4.550 0.059 0.000 0.345 172 Y C 1.535 177.277 175.900 -0.263 0.000 1.036 172 Y CA -0.763 57.160 58.100 -0.294 0.000 1.042 172 Y CB 1.227 39.532 38.460 -0.257 0.000 1.289 172 Y HN 0.387 nan 8.280 nan 0.000 0.471 173 A N 1.318 124.123 122.820 -0.026 0.000 1.845 173 A HA -0.008 4.349 4.320 0.061 0.000 0.215 173 A C 0.642 178.181 177.584 -0.076 0.000 1.195 173 A CA 1.605 53.603 52.037 -0.064 0.000 0.616 173 A CB -0.143 18.833 19.000 -0.040 0.000 0.832 173 A HN 0.527 nan 8.150 nan 0.000 0.443 174 K N -2.521 117.832 120.400 -0.078 0.000 2.263 174 K HA 0.341 4.698 4.320 0.061 0.000 0.249 174 K C 0.164 176.640 176.600 -0.207 0.000 1.076 174 K CA -0.826 55.393 56.287 -0.113 0.000 0.884 174 K CB 0.143 32.600 32.500 -0.071 0.000 1.394 174 K HN 0.107 nan 8.250 nan 0.000 0.476 175 N N 0.811 119.307 118.700 -0.340 0.000 2.216 175 N HA -0.114 4.663 4.740 0.061 0.000 0.183 175 N C 1.511 176.682 175.510 -0.566 0.000 1.017 175 N CA 1.511 54.194 53.050 -0.613 0.000 0.861 175 N CB -0.073 37.657 38.487 -1.261 0.000 0.986 175 N HN 0.586 nan 8.380 nan 0.000 0.428 176 S N 0.480 115.957 115.700 -0.371 0.000 2.368 176 S HA -0.066 4.441 4.470 0.061 0.000 0.225 176 S C 2.231 176.699 174.600 -0.220 0.000 1.030 176 S CA 1.038 59.127 58.200 -0.184 0.000 0.999 176 S CB -0.820 62.372 63.200 -0.014 0.000 0.844 176 S HN 0.018 nan 8.310 nan 0.000 0.459 177 V N 2.704 122.499 119.914 -0.199 0.000 2.343 177 V HA -0.109 4.048 4.120 0.061 0.000 0.247 177 V C 3.127 178.994 176.094 -0.379 0.000 1.051 177 V CA 1.638 63.819 62.300 -0.199 0.000 1.036 177 V CB -1.562 30.205 31.823 -0.094 0.000 0.654 177 V HN 0.668 nan 8.190 nan 0.000 0.451 178 A N -0.004 122.530 122.820 -0.476 0.000 1.898 178 A HA -0.170 4.186 4.320 0.061 0.000 0.216 178 A C 2.158 179.422 177.584 -0.533 0.000 1.181 178 A CA 1.972 53.546 52.037 -0.771 0.000 0.620 178 A CB -0.557 18.137 19.000 -0.510 0.000 0.819 178 A HN 0.466 nan 8.150 nan 0.000 0.442 179 L N -0.771 120.226 121.223 -0.377 0.000 2.131 179 L HA -0.154 4.223 4.340 0.061 0.000 0.210 179 L C 2.231 178.928 176.870 -0.289 0.000 1.092 179 L CA 1.983 56.656 54.840 -0.278 0.000 0.759 179 L CB -0.499 41.421 42.059 -0.231 0.000 0.903 179 L HN 0.314 nan 8.230 nan 0.000 0.435 180 Q N -0.283 119.326 119.800 -0.319 0.000 2.172 180 Q HA -0.020 4.357 4.340 0.061 0.000 0.200 180 Q C 2.316 178.189 176.000 -0.212 0.000 0.964 180 Q CA 1.426 57.062 55.803 -0.280 0.000 0.855 180 Q CB -0.447 28.148 28.738 -0.238 0.000 0.918 180 Q HN 0.675 nan 8.270 nan 0.000 0.444 181 A N 0.277 122.933 122.820 -0.273 0.000 1.902 181 A HA -0.125 4.232 4.320 0.061 0.000 0.217 181 A C 2.382 179.889 177.584 -0.128 0.000 1.181 181 A CA 1.596 53.507 52.037 -0.211 0.000 0.623 181 A CB -0.599 18.175 19.000 -0.376 0.000 0.818 181 A HN 0.207 nan 8.150 nan 0.000 0.443 182 V N 0.040 119.865 119.914 -0.149 0.000 2.307 182 V HA -0.224 3.932 4.120 0.061 0.000 0.245 182 V C 2.531 178.621 176.094 -0.005 0.000 1.045 182 V CA 2.300 64.566 62.300 -0.057 0.000 1.024 182 V CB -0.846 30.943 31.823 -0.058 0.000 0.651 182 V HN 0.703 nan 8.190 nan 0.000 0.449 183 E N 1.221 121.409 120.200 -0.020 0.000 2.204 183 E HA -0.186 4.201 4.350 0.061 0.000 0.195 183 E C 1.728 178.393 176.600 0.109 0.000 0.990 183 E CA 1.753 58.191 56.400 0.063 0.000 0.821 183 E CB -0.422 29.266 29.700 -0.020 0.000 0.750 183 E HN 0.773 nan 8.360 nan 0.000 0.477 184 N N -1.359 117.362 118.700 0.035 0.000 2.336 184 N HA 0.133 4.910 4.740 0.061 0.000 0.189 184 N C 0.555 176.080 175.510 0.025 0.000 1.113 184 N CA 0.303 53.379 53.050 0.043 0.000 0.858 184 N CB 0.741 39.235 38.487 0.010 0.000 0.970 184 N HN 0.269 nan 8.380 nan 0.000 0.471 185 G N 1.444 110.256 108.800 0.019 0.000 2.141 185 G HA2 -0.249 3.747 3.960 0.061 0.000 0.231 185 G HA3 -0.249 3.747 3.960 0.061 0.000 0.231 185 G C 0.596 175.510 174.900 0.023 0.000 0.984 185 G CA 0.105 45.214 45.100 0.014 0.000 0.660 185 G HN 0.348 nan 8.290 nan 0.000 0.525 186 E N -0.547 119.666 120.200 0.023 0.000 2.001 186 E HA 0.158 4.545 4.350 0.061 0.000 0.193 186 E C 1.527 178.168 176.600 0.068 0.000 0.994 186 E CA 1.639 58.065 56.400 0.043 0.000 0.815 186 E CB -0.048 29.681 29.700 0.048 0.000 0.770 186 E HN 0.788 nan 8.360 nan 0.000 0.453 187 V N 0.007 119.966 119.914 0.075 0.000 2.975 187 V HA 0.188 4.345 4.120 0.061 0.000 0.318 187 V C 0.049 176.206 176.094 0.105 0.000 1.077 187 V CA -0.657 61.711 62.300 0.113 0.000 1.000 187 V CB 1.618 33.538 31.823 0.161 0.000 1.066 187 V HN -0.068 nan 8.190 nan 0.000 0.452 188 D N 1.097 121.590 120.400 0.155 0.000 2.149 188 D HA 0.363 5.040 4.640 0.061 0.000 0.201 188 D C 0.696 177.118 176.300 0.204 0.000 0.972 188 D CA 2.041 56.155 54.000 0.190 0.000 0.835 188 D CB 0.148 41.102 40.800 0.256 0.000 0.966 188 D HN 0.999 nan 8.370 nan 0.000 0.476 189 A N -0.898 122.027 122.820 0.174 0.000 2.567 189 A HA 0.876 5.233 4.320 0.061 0.000 0.289 189 A C -1.623 175.952 177.584 -0.015 0.000 1.177 189 A CA -0.124 51.962 52.037 0.082 0.000 0.694 189 A CB 1.461 20.488 19.000 0.044 0.000 1.292 189 A HN 0.154 nan 8.150 nan 0.000 0.425 190 A N -0.607 122.150 122.820 -0.105 0.000 2.594 190 A HA 0.605 4.962 4.320 0.061 0.000 0.296 190 A C -2.107 175.376 177.584 -0.169 0.000 1.061 190 A CA -0.459 51.504 52.037 -0.122 0.000 0.689 190 A CB 0.811 19.720 19.000 -0.150 0.000 1.280 190 A HN 1.020 nan 8.150 nan 0.000 0.406 191 L N 2.994 124.146 121.223 -0.119 0.000 2.268 191 L HA 0.631 5.008 4.340 0.061 0.000 0.289 191 L C 0.328 177.162 176.870 -0.060 0.000 1.064 191 L CA 0.245 55.037 54.840 -0.081 0.000 0.824 191 L CB -0.202 41.887 42.059 0.050 0.000 1.202 191 L HN 0.708 nan 8.230 nan 0.000 0.433 192 I N -0.329 120.176 120.570 -0.109 0.000 3.550 192 I HA 0.651 4.858 4.170 0.061 0.000 0.307 192 I C -0.679 175.369 176.117 -0.115 0.000 1.178 192 I CA -1.119 60.093 61.300 -0.148 0.000 1.001 192 I CB 2.087 39.942 38.000 -0.242 0.000 1.360 192 I HN 0.193 nan 8.210 nan 0.000 0.477 193 N N 2.841 121.453 118.700 -0.145 0.000 2.400 193 N HA 0.188 4.965 4.740 0.061 0.000 0.288 193 N C 0.598 176.011 175.510 -0.162 0.000 1.024 193 N CA -0.468 52.510 53.050 -0.121 0.000 0.894 193 N CB 1.485 39.885 38.487 -0.145 0.000 1.173 193 N HN 0.787 nan 8.380 nan 0.000 0.487 194 N N 2.993 121.684 118.700 -0.015 0.000 2.060 194 N HA -0.295 4.482 4.740 0.061 0.000 0.195 194 N C 1.380 177.014 175.510 0.207 0.000 1.028 194 N CA 1.934 55.067 53.050 0.139 0.000 0.861 194 N CB -0.747 37.999 38.487 0.432 0.000 1.029 194 N HN 0.746 nan 8.380 nan 0.000 0.428 195 Y N -1.334 119.140 120.300 0.290 0.000 2.556 195 Y HA -0.064 4.517 4.550 0.052 0.000 0.290 195 Y C 1.839 177.768 175.900 0.049 0.000 1.149 195 Y CA 0.491 58.669 58.100 0.130 0.000 1.329 195 Y CB -1.069 37.345 38.460 -0.076 0.000 0.975 195 Y HN -0.039 nan 8.280 nan 0.000 0.561 196 Y N -1.302 118.851 120.300 -0.245 0.000 2.220 196 Y HA -0.132 4.452 4.550 0.056 0.000 0.291 196 Y C 2.334 178.247 175.900 0.021 0.000 1.129 196 Y CA 1.247 59.282 58.100 -0.108 0.000 1.161 196 Y CB -0.679 37.649 38.460 -0.219 0.000 0.997 196 Y HN 0.324 nan 8.280 nan 0.000 0.522 197 W N 0.495 121.826 121.300 0.052 0.000 2.378 197 W HA -0.183 4.513 4.660 0.059 0.000 0.313 197 W C 2.219 178.788 176.519 0.083 0.000 1.197 197 W CA 2.297 59.650 57.345 0.014 0.000 1.304 197 W CB -0.812 28.557 29.460 -0.151 0.000 1.148 197 W HN 0.161 nan 8.180 nan 0.000 0.494 198 H N -0.568 118.648 119.070 0.243 0.000 2.460 198 H HA -0.144 4.447 4.556 0.058 0.000 0.297 198 H C 2.180 177.545 175.328 0.062 0.000 1.103 198 H CA 1.762 57.893 56.048 0.137 0.000 1.292 198 H CB -0.333 29.542 29.762 0.188 0.000 1.376 198 H HN 0.240 nan 8.280 nan 0.000 0.531 199 A N 0.051 122.961 122.820 0.150 0.000 1.935 199 A HA -0.064 4.293 4.320 0.061 0.000 0.214 199 A C 1.931 179.552 177.584 0.061 0.000 1.178 199 A CA 0.575 52.700 52.037 0.146 0.000 0.640 199 A CB -0.476 18.598 19.000 0.123 0.000 0.825 199 A HN 0.416 nan 8.150 nan 0.000 0.447 200 F N 1.241 121.087 119.950 -0.173 0.000 2.128 200 F HA 0.044 4.608 4.527 0.061 0.000 0.295 200 F C 2.463 178.083 175.800 -0.301 0.000 1.100 200 F CA 0.948 58.818 58.000 -0.216 0.000 1.260 200 F CB -0.563 38.288 39.000 -0.247 0.000 1.009 200 F HN 0.230 nan 8.300 nan 0.000 0.476 201 A N 0.805 123.262 122.820 -0.605 0.000 1.908 201 A HA -0.241 4.116 4.320 0.061 0.000 0.218 201 A C 2.427 179.767 177.584 -0.406 0.000 1.181 201 A CA 1.912 53.540 52.037 -0.681 0.000 0.627 201 A CB -0.943 17.441 19.000 -1.027 0.000 0.818 201 A HN 0.491 nan 8.150 nan 0.000 0.445 202 R N -0.319 120.036 120.500 -0.242 0.000 2.092 202 R HA -0.150 4.227 4.340 0.061 0.000 0.231 202 R C 2.189 178.387 176.300 -0.171 0.000 1.119 202 R CA 1.711 57.718 56.100 -0.154 0.000 0.970 202 R CB -0.262 30.001 30.300 -0.062 0.000 0.864 202 R HN 0.705 nan 8.270 nan 0.000 0.440 203 E N 0.123 120.210 120.200 -0.188 0.000 2.072 203 E HA -0.146 4.241 4.350 0.061 0.000 0.190 203 E C 1.241 177.703 176.600 -0.230 0.000 0.982 203 E CA 0.834 57.133 56.400 -0.168 0.000 0.803 203 E CB 0.258 29.886 29.700 -0.120 0.000 0.755 203 E HN 0.139 nan 8.360 nan 0.000 0.453 204 K N -0.223 119.943 120.400 -0.390 0.000 2.243 204 K HA 0.098 4.455 4.320 0.061 0.000 0.201 204 K C 0.523 176.947 176.600 -0.293 0.000 1.051 204 K CA 0.879 56.927 56.287 -0.398 0.000 0.970 204 K CB 0.607 32.686 32.500 -0.702 0.000 0.755 204 K HN 0.255 nan 8.250 nan 0.000 0.465 205 G N 1.086 109.717 108.800 -0.282 0.000 3.445 205 G HA2 -0.187 3.810 3.960 0.061 0.000 0.686 205 G HA3 -0.187 3.810 3.960 0.061 0.000 0.686 205 G C 0.390 175.178 174.900 -0.187 0.000 1.113 205 G CA -0.080 44.906 45.100 -0.189 0.000 0.974 205 G HN -0.051 nan 8.290 nan 0.000 0.492 206 V N 2.290 122.120 119.914 -0.140 0.000 2.428 206 V HA -0.252 3.905 4.120 0.061 0.000 0.255 206 V C 2.544 178.623 176.094 -0.025 0.000 1.080 206 V CA 3.071 65.330 62.300 -0.069 0.000 1.083 206 V CB -0.035 31.808 31.823 0.034 0.000 0.665 206 V HN 0.795 nan 8.190 nan 0.000 0.461 207 Q N -0.181 119.598 119.800 -0.036 0.000 2.488 207 Q HA -0.043 4.334 4.340 0.061 0.000 0.211 207 Q C 1.146 177.117 176.000 -0.047 0.000 0.967 207 Q CA 1.078 56.871 55.803 -0.017 0.000 0.926 207 Q CB -0.374 28.356 28.738 -0.013 0.000 0.992 207 Q HN 0.804 nan 8.270 nan 0.000 0.506 208 N N -0.796 117.840 118.700 -0.106 0.000 2.204 208 N HA 0.100 4.877 4.740 0.061 0.000 0.219 208 N C -0.822 174.536 175.510 -0.254 0.000 1.151 208 N CA 0.001 52.954 53.050 -0.161 0.000 0.867 208 N CB 1.297 39.692 38.487 -0.154 0.000 1.043 208 N HN -0.150 nan 8.380 nan 0.000 0.516 209 V N 1.258 121.064 119.914 -0.179 0.000 2.459 209 V HA 0.157 4.314 4.120 0.061 0.000 0.295 209 V C 0.452 176.532 176.094 -0.022 0.000 1.029 209 V CA -0.627 61.617 62.300 -0.094 0.000 0.874 209 V CB 1.454 33.286 31.823 0.015 0.000 0.985 209 V HN 0.347 nan 8.190 nan 0.000 0.438 210 H N 1.616 120.780 119.070 0.156 0.000 2.551 210 H HA 0.085 4.678 4.556 0.061 0.000 0.266 210 H C 1.083 176.450 175.328 0.064 0.000 0.964 210 H CA 0.661 56.768 56.048 0.098 0.000 1.180 210 H CB 0.286 30.094 29.762 0.076 0.000 1.408 210 H HN 0.704 nan 8.280 nan 0.000 0.563 211 T N -0.507 114.188 114.554 0.236 0.000 2.925 211 T HA 0.679 5.065 4.350 0.061 0.000 0.285 211 T C 0.349 175.029 174.700 -0.032 0.000 1.021 211 T CA -1.021 61.124 62.100 0.076 0.000 1.042 211 T CB 2.750 71.727 68.868 0.181 0.000 1.037 211 T HN -0.026 nan 8.240 nan 0.000 0.481 212 R N 0.716 120.830 120.500 -0.643 0.000 2.836 212 R HA 0.575 4.952 4.340 0.061 0.000 0.269 212 R C -0.974 174.731 176.300 -0.991 0.000 1.010 212 R CA -0.919 54.622 56.100 -0.931 0.000 0.930 212 R CB 1.858 31.750 30.300 -0.679 0.000 1.218 212 R HN 0.672 nan 8.270 nan 0.000 0.473 213 L N 1.194 121.884 121.223 -0.888 0.000 2.322 213 L HA 0.482 4.859 4.340 0.061 0.000 0.279 213 L C 0.416 177.175 176.870 -0.185 0.000 1.036 213 L CA -0.682 53.823 54.840 -0.557 0.000 0.807 213 L CB 1.340 43.008 42.059 -0.652 0.000 1.226 213 L HN 0.500 nan 8.230 nan 0.000 0.433 214 N N 1.609 120.161 118.700 -0.247 0.000 2.269 214 N HA 0.476 5.252 4.740 0.061 0.000 0.304 214 N C -1.850 173.394 175.510 -0.445 0.000 1.072 214 N CA -0.417 52.551 53.050 -0.137 0.000 0.802 214 N CB 1.881 40.326 38.487 -0.070 0.000 1.348 214 N HN 0.268 nan 8.380 nan 0.000 0.484 215 F N 2.272 122.217 119.950 -0.009 0.000 2.477 215 F HA 0.314 4.872 4.527 0.053 0.000 0.335 215 F C 1.114 176.886 175.800 -0.047 0.000 1.130 215 F CA -0.791 57.191 58.000 -0.029 0.000 0.948 215 F CB 1.764 40.747 39.000 -0.029 0.000 1.154 215 F HN 0.253 nan 8.300 nan 0.000 0.439 216 V N 4.852 124.811 119.914 0.074 0.000 2.323 216 V HA -0.051 4.106 4.120 0.061 0.000 0.244 216 V C 1.247 177.314 176.094 -0.045 0.000 1.041 216 V CA 1.561 63.883 62.300 0.038 0.000 1.025 216 V CB -0.333 31.510 31.823 0.034 0.000 0.656 216 V HN 0.969 nan 8.190 nan 0.000 0.451 217 R N -2.041 118.420 120.500 -0.065 0.000 3.938 217 R HA -0.240 4.137 4.340 0.061 0.000 0.421 217 R C 0.507 176.703 176.300 -0.174 0.000 0.241 217 R CA 0.696 56.669 56.100 -0.211 0.000 1.341 217 R CB -1.752 28.263 30.300 -0.474 0.000 1.049 217 R HN 0.609 nan 8.270 nan 0.000 0.540 218 H N 2.234 121.312 119.070 0.013 0.000 2.557 218 H HA -0.140 4.453 4.556 0.062 0.000 0.319 218 H C -0.010 175.314 175.328 -0.006 0.000 1.102 218 H CA 1.335 57.384 56.048 0.002 0.000 1.126 218 H CB -1.235 28.528 29.762 0.001 0.000 1.498 218 H HN 0.511 nan 8.280 nan 0.000 0.411 219 R N -1.622 118.909 120.500 0.051 0.000 3.502 219 R HA -0.214 4.163 4.340 0.061 0.000 0.266 219 R C -0.047 176.261 176.300 0.013 0.000 1.077 219 R CA 1.274 57.389 56.100 0.024 0.000 0.718 219 R CB -2.075 28.242 30.300 0.028 0.000 1.120 219 R HN 0.670 nan 8.270 nan 0.000 0.457 220 D N -0.335 120.071 120.400 0.010 0.000 2.264 220 D HA 0.277 4.953 4.640 0.061 0.000 0.249 220 D C -1.243 175.024 176.300 -0.055 0.000 1.070 220 D CA -2.140 51.851 54.000 -0.015 0.000 0.912 220 D CB 1.117 41.920 40.800 0.004 0.000 1.193 220 D HN -0.187 nan 8.370 nan 0.000 0.427 221 P HA -0.068 nan 4.420 nan 0.000 0.217 221 P C 1.096 178.310 177.300 -0.143 0.000 1.148 221 P CA 1.132 64.142 63.100 -0.149 0.000 0.834 221 P CB 0.121 31.673 31.700 -0.247 0.000 0.783 222 G N -0.790 107.937 108.800 -0.121 0.000 2.708 222 G HA2 -0.031 3.966 3.960 0.061 0.000 0.210 222 G HA3 -0.031 3.966 3.960 0.061 0.000 0.210 222 G C 1.177 176.050 174.900 -0.046 0.000 1.141 222 G CA 0.591 45.642 45.100 -0.082 0.000 0.788 222 G HN 0.366 nan 8.290 nan 0.000 0.531 223 A N 0.072 122.869 122.820 -0.038 0.000 2.387 223 A HA 0.469 4.826 4.320 0.061 0.000 0.234 223 A C 0.881 178.447 177.584 -0.030 0.000 1.253 223 A CA -0.479 51.551 52.037 -0.012 0.000 0.894 223 A CB 0.054 19.047 19.000 -0.012 0.000 0.963 223 A HN 0.289 nan 8.150 nan 0.000 0.508 224 L N 1.452 122.648 121.223 -0.045 0.000 2.593 224 L HA 0.079 4.456 4.340 0.061 0.000 0.287 224 L C -0.684 176.146 176.870 -0.068 0.000 1.243 224 L CA 1.261 56.073 54.840 -0.047 0.000 0.890 224 L CB 0.385 42.413 42.059 -0.052 0.000 1.134 224 L HN 0.080 nan 8.230 nan 0.000 0.502 225 V N 5.199 125.051 119.914 -0.103 0.000 2.487 225 V HA 0.380 4.537 4.120 0.061 0.000 0.298 225 V C 0.188 176.074 176.094 -0.346 0.000 1.028 225 V CA -0.649 61.497 62.300 -0.257 0.000 0.860 225 V CB 2.160 33.756 31.823 -0.378 0.000 0.991 225 V HN 0.926 nan 8.190 nan 0.000 0.427 226 T N 4.834 119.202 114.554 -0.311 0.000 2.829 226 T HA 0.631 5.018 4.350 0.061 0.000 0.282 226 T C -0.862 173.617 174.700 -0.368 0.000 0.990 226 T CA -0.094 61.881 62.100 -0.207 0.000 1.028 226 T CB 0.660 69.499 68.868 -0.048 0.000 0.951 226 T HN 0.410 nan 8.240 nan 0.000 0.460 227 Y N 0.624 120.926 120.300 0.002 0.000 2.457 227 Y HA 0.551 5.095 4.550 -0.011 0.000 0.333 227 Y C 0.833 176.713 175.900 -0.033 0.000 1.119 227 Y CA -0.824 57.274 58.100 -0.002 0.000 1.143 227 Y CB 1.550 40.013 38.460 0.005 0.000 1.230 227 Y HN 0.514 nan 8.280 nan 0.000 0.469 228 S N 0.402 116.186 115.700 0.140 0.000 2.578 228 S HA 0.874 5.381 4.470 0.061 0.000 0.301 228 S C -0.052 174.584 174.600 0.059 0.000 1.091 228 S CA -0.596 57.641 58.200 0.062 0.000 1.032 228 S CB 1.700 64.948 63.200 0.079 0.000 1.064 228 S HN 0.954 nan 8.310 nan 0.000 0.508 229 G N -0.054 108.731 108.800 -0.025 0.000 2.721 229 G HA2 0.806 4.803 3.960 0.061 0.000 0.296 229 G HA3 0.806 4.803 3.960 0.061 0.000 0.296 229 G C -1.814 173.005 174.900 -0.135 0.000 1.383 229 G CA -0.363 44.711 45.100 -0.042 0.000 0.788 229 G HN 0.981 nan 8.290 nan 0.000 0.500 230 A N -1.571 121.185 122.820 -0.107 0.000 2.587 230 A HA 1.075 5.432 4.320 0.061 0.000 0.293 230 A C -0.558 177.024 177.584 -0.003 0.000 1.087 230 A CA 0.089 52.024 52.037 -0.170 0.000 0.692 230 A CB 1.538 20.311 19.000 -0.379 0.000 1.291 230 A HN 2.501 nan 8.150 nan 0.000 0.407 231 A N -0.113 122.730 122.820 0.038 0.000 2.612 231 A HA 0.702 5.059 4.320 0.061 0.000 0.293 231 A C -1.387 176.270 177.584 0.121 0.000 1.075 231 A CA -0.404 51.706 52.037 0.121 0.000 0.680 231 A CB 0.941 20.074 19.000 0.223 0.000 1.279 231 A HN 1.588 nan 8.150 nan 0.000 0.411 232 V N 1.598 121.571 119.914 0.098 0.000 2.472 232 V HA 0.447 4.603 4.120 0.061 0.000 0.290 232 V C -0.292 175.849 176.094 0.078 0.000 1.037 232 V CA -0.489 61.861 62.300 0.083 0.000 0.908 232 V CB 1.135 32.995 31.823 0.060 0.000 0.985 232 V HN 0.717 nan 8.190 nan 0.000 0.454 233 L N 4.096 125.351 121.223 0.054 0.000 2.418 233 L HA 0.360 4.737 4.340 0.061 0.000 0.265 233 L C 1.484 178.367 176.870 0.021 0.000 1.143 233 L CA 0.342 55.200 54.840 0.029 0.000 0.809 233 L CB 0.166 42.211 42.059 -0.023 0.000 1.124 233 L HN 0.546 nan 8.230 nan 0.000 0.456 234 K N 0.259 120.670 120.400 0.018 0.000 2.211 234 K HA -0.083 4.274 4.320 0.061 0.000 0.203 234 K C 1.530 178.133 176.600 0.005 0.000 1.050 234 K CA 1.316 57.612 56.287 0.015 0.000 0.945 234 K CB 0.027 32.537 32.500 0.016 0.000 0.732 234 K HN 0.762 nan 8.250 nan 0.000 0.451 235 S N 0.222 115.918 115.700 -0.006 0.000 2.631 235 S HA 0.018 4.525 4.470 0.061 0.000 0.217 235 S C 0.649 175.241 174.600 -0.014 0.000 0.958 235 S CA -0.475 57.718 58.200 -0.012 0.000 0.920 235 S CB 0.091 63.277 63.200 -0.023 0.000 0.776 235 S HN 0.056 nan 8.310 nan 0.000 0.517 236 S N 1.273 116.968 115.700 -0.009 0.000 2.537 236 S HA 0.114 4.621 4.470 0.061 0.000 0.286 236 S C 0.923 175.525 174.600 0.004 0.000 1.299 236 S CA -0.360 57.838 58.200 -0.004 0.000 1.067 236 S CB 0.446 63.651 63.200 0.010 0.000 0.864 236 S HN 0.483 nan 8.310 nan 0.000 0.494 237 Q N 3.397 123.200 119.800 0.003 0.000 2.319 237 Q HA 0.210 4.587 4.340 0.061 0.000 0.202 237 Q C -0.084 175.924 176.000 0.014 0.000 0.896 237 Q CA 0.380 56.188 55.803 0.007 0.000 0.942 237 Q CB -0.003 28.738 28.738 0.005 0.000 1.083 237 Q HN 0.753 nan 8.270 nan 0.000 0.510 238 N N 0.270 118.981 118.700 0.019 0.000 2.588 238 N HA 0.084 4.861 4.740 0.061 0.000 0.298 238 N C 0.787 176.322 175.510 0.041 0.000 1.718 238 N CA -0.041 53.027 53.050 0.029 0.000 0.888 238 N CB 0.686 39.191 38.487 0.030 0.000 1.389 238 N HN -0.031 nan 8.380 nan 0.000 0.491 239 K N 0.706 121.127 120.400 0.035 0.000 2.152 239 K HA -0.185 4.172 4.320 0.061 0.000 0.206 239 K C 1.321 177.953 176.600 0.053 0.000 1.048 239 K CA 1.342 57.654 56.287 0.041 0.000 0.933 239 K CB 0.193 32.711 32.500 0.030 0.000 0.721 239 K HN 0.224 nan 8.250 nan 0.000 0.447 240 D N 0.907 121.338 120.400 0.051 0.000 2.078 240 D HA -0.166 4.511 4.640 0.061 0.000 0.193 240 D C 1.486 177.840 176.300 0.090 0.000 0.990 240 D CA 1.359 55.395 54.000 0.059 0.000 0.827 240 D CB 0.122 40.950 40.800 0.047 0.000 0.975 240 D HN 0.347 nan 8.370 nan 0.000 0.451 241 E N 0.115 120.376 120.200 0.102 0.000 2.274 241 E HA -0.061 4.326 4.350 0.061 0.000 0.194 241 E C 1.991 178.705 176.600 0.189 0.000 0.996 241 E CA 0.502 57.001 56.400 0.166 0.000 0.840 241 E CB 0.087 29.874 29.700 0.146 0.000 0.772 241 E HN 0.213 nan 8.360 nan 0.000 0.491 242 A N 1.950 124.846 122.820 0.125 0.000 1.855 242 A HA -0.205 4.152 4.320 0.061 0.000 0.215 242 A C 1.962 179.618 177.584 0.120 0.000 1.191 242 A CA 1.356 53.465 52.037 0.120 0.000 0.613 242 A CB -0.251 18.799 19.000 0.082 0.000 0.829 242 A HN 0.026 nan 8.150 nan 0.000 0.442 243 K N -0.149 120.307 120.400 0.094 0.000 2.209 243 K HA -0.128 4.229 4.320 0.061 0.000 0.204 243 K C 1.982 178.635 176.600 0.089 0.000 1.048 243 K CA 1.522 57.851 56.287 0.070 0.000 0.940 243 K CB -0.122 32.412 32.500 0.056 0.000 0.729 243 K HN 0.456 nan 8.250 nan 0.000 0.451 244 K N -0.014 120.479 120.400 0.154 0.000 2.062 244 K HA -0.112 4.245 4.320 0.061 0.000 0.205 244 K C 1.906 178.659 176.600 0.254 0.000 1.051 244 K CA 1.098 57.528 56.287 0.239 0.000 0.941 244 K CB -0.184 32.512 32.500 0.326 0.000 0.719 244 K HN 0.034 nan 8.250 nan 0.000 0.440 245 F N 1.622 121.503 119.950 -0.115 0.000 2.146 245 F HA -0.168 4.396 4.527 0.063 0.000 0.298 245 F C 1.848 177.501 175.800 -0.245 0.000 1.096 245 F CA 0.949 58.560 58.000 -0.648 0.000 1.275 245 F CB -0.342 38.182 39.000 -0.793 0.000 1.008 245 F HN -0.286 nan 8.300 nan 0.000 0.480 246 V N 0.493 120.247 119.914 -0.265 0.000 2.343 246 V HA -0.276 3.881 4.120 0.061 0.000 0.247 246 V C 2.749 178.708 176.094 -0.225 0.000 1.051 246 V CA 1.783 63.885 62.300 -0.330 0.000 1.036 246 V CB -1.518 30.217 31.823 -0.147 0.000 0.654 246 V HN 0.455 nan 8.190 nan 0.000 0.451 247 A N -0.876 121.901 122.820 -0.072 0.000 2.067 247 A HA -0.204 4.153 4.320 0.061 0.000 0.219 247 A C 2.047 179.649 177.584 0.030 0.000 1.158 247 A CA 1.697 53.729 52.037 -0.008 0.000 0.661 247 A CB -0.619 18.415 19.000 0.057 0.000 0.801 247 A HN 0.567 nan 8.150 nan 0.000 0.452 248 F N 0.451 120.332 119.950 -0.115 0.000 2.234 248 F HA 0.003 4.568 4.527 0.063 0.000 0.296 248 F C 1.760 177.463 175.800 -0.162 0.000 1.089 248 F CA 1.116 59.088 58.000 -0.048 0.000 1.343 248 F CB -0.214 38.845 39.000 0.099 0.000 1.040 248 F HN 0.127 nan 8.300 nan 0.000 0.498 249 L N 0.087 121.066 121.223 -0.406 0.000 2.046 249 L HA -0.174 4.203 4.340 0.061 0.000 0.208 249 L C 2.635 179.302 176.870 -0.340 0.000 1.077 249 L CA 1.372 55.914 54.840 -0.496 0.000 0.747 249 L CB -1.203 40.471 42.059 -0.641 0.000 0.896 249 L HN 0.242 nan 8.230 nan 0.000 0.432 250 A N -0.232 122.442 122.820 -0.243 0.000 2.169 250 A HA 0.222 4.579 4.320 0.061 0.000 0.212 250 A C 1.377 178.892 177.584 -0.115 0.000 1.153 250 A CA 0.644 52.593 52.037 -0.147 0.000 0.756 250 A CB -0.652 18.287 19.000 -0.101 0.000 0.813 250 A HN 0.361 nan 8.150 nan 0.000 0.471 251 G N -0.948 107.761 108.800 -0.151 0.000 2.563 251 G HA2 0.377 4.374 3.960 0.061 0.000 0.283 251 G HA3 0.377 4.374 3.960 0.061 0.000 0.283 251 G C 0.614 175.438 174.900 -0.126 0.000 1.309 251 G CA -0.263 44.775 45.100 -0.104 0.000 1.022 251 G HN 0.137 nan 8.290 nan 0.000 0.501 252 K N -0.410 119.947 120.400 -0.073 0.000 1.985 252 K HA -0.039 4.318 4.320 0.061 0.000 0.210 252 K C 2.267 178.810 176.600 -0.094 0.000 1.047 252 K CA 1.635 57.890 56.287 -0.055 0.000 0.932 252 K CB -0.374 32.109 32.500 -0.029 0.000 0.716 252 K HN 0.669 nan 8.250 nan 0.000 0.439 253 E N -0.317 119.824 120.200 -0.098 0.000 2.077 253 E HA -0.147 4.240 4.350 0.061 0.000 0.193 253 E C 2.010 178.433 176.600 -0.295 0.000 0.989 253 E CA 1.432 57.786 56.400 -0.077 0.000 0.800 253 E CB -0.258 29.520 29.700 0.131 0.000 0.746 253 E HN 0.397 nan 8.360 nan 0.000 0.452 254 G N 0.215 108.535 108.800 -0.801 0.000 2.394 254 G HA2 -0.240 3.757 3.960 0.061 0.000 0.215 254 G HA3 -0.240 3.757 3.960 0.061 0.000 0.215 254 G C 1.490 176.156 174.900 -0.390 0.000 1.165 254 G CA 0.299 44.777 45.100 -1.037 0.000 0.784 254 G HN 0.191 nan 8.290 nan 0.000 0.535 255 Q N -0.020 119.615 119.800 -0.275 0.000 2.291 255 Q HA 0.008 4.385 4.340 0.061 0.000 0.205 255 Q C 2.643 178.605 176.000 -0.063 0.000 0.970 255 Q CA 0.685 56.413 55.803 -0.125 0.000 0.876 255 Q CB -0.007 28.681 28.738 -0.084 0.000 0.935 255 Q HN 0.477 nan 8.270 nan 0.000 0.455 256 R N -0.258 120.202 120.500 -0.067 0.000 2.140 256 R HA 0.110 4.487 4.340 0.061 0.000 0.213 256 R C 2.155 178.461 176.300 0.010 0.000 1.059 256 R CA 0.736 56.827 56.100 -0.015 0.000 1.000 256 R CB -0.095 30.200 30.300 -0.007 0.000 0.910 256 R HN 0.093 nan 8.270 nan 0.000 0.455 257 A N 1.077 123.902 122.820 0.008 0.000 2.067 257 A HA -0.119 4.238 4.320 0.061 0.000 0.219 257 A C 1.949 179.572 177.584 0.065 0.000 1.158 257 A CA 0.956 53.032 52.037 0.065 0.000 0.661 257 A CB -0.185 18.896 19.000 0.135 0.000 0.801 257 A HN 0.217 nan 8.150 nan 0.000 0.452 258 L N -0.168 121.079 121.223 0.039 0.000 2.145 258 L HA 0.001 4.378 4.340 0.061 0.000 0.201 258 L C 2.482 179.390 176.870 0.063 0.000 1.075 258 L CA 2.511 57.381 54.840 0.049 0.000 0.773 258 L CB -0.771 41.309 42.059 0.035 0.000 0.936 258 L HN 0.417 nan 8.230 nan 0.000 0.451 259 T N -2.779 111.809 114.554 0.057 0.000 3.155 259 T HA 0.086 4.473 4.350 0.061 0.000 0.264 259 T C 1.475 176.278 174.700 0.173 0.000 1.160 259 T CA 0.658 62.817 62.100 0.099 0.000 1.075 259 T CB -0.473 68.428 68.868 0.055 0.000 0.921 259 T HN 0.347 nan 8.240 nan 0.000 0.533 260 A N 0.994 123.887 122.820 0.122 0.000 2.095 260 A HA 0.439 4.795 4.320 0.061 0.000 0.212 260 A C 2.289 179.948 177.584 0.124 0.000 1.162 260 A CA 0.733 52.819 52.037 0.081 0.000 0.753 260 A CB -0.044 18.982 19.000 0.043 0.000 0.840 260 A HN 0.804 nan 8.150 nan 0.000 0.468 261 V N -4.062 115.965 119.914 0.187 0.000 3.539 261 V HA 0.432 4.589 4.120 0.061 0.000 0.262 261 V C 0.551 176.806 176.094 0.267 0.000 1.381 261 V CA 0.195 62.614 62.300 0.197 0.000 1.060 261 V CB -0.300 31.574 31.823 0.086 0.000 0.842 261 V HN 0.306 nan 8.190 nan 0.000 0.445 262 R N 0.585 121.188 120.500 0.171 0.000 2.670 262 R HA 0.763 5.140 4.340 0.061 0.000 0.289 262 R C 0.005 176.051 176.300 -0.423 0.000 0.965 262 R CA 0.034 56.094 56.100 -0.066 0.000 0.899 262 R CB 2.035 32.299 30.300 -0.060 0.000 1.173 262 R HN 0.299 nan 8.270 nan 0.000 0.456 263 A N 3.922 126.234 122.820 -0.848 0.000 2.916 263 A HA 0.150 4.507 4.320 0.061 0.000 0.254 263 A C -0.345 176.967 177.584 -0.455 0.000 1.544 263 A CA -0.007 51.355 52.037 -1.124 0.000 1.224 263 A CB -0.310 17.989 19.000 -1.168 0.000 1.012 263 A HN 0.722 nan 8.150 nan 0.000 0.636 264 E N -0.505 119.521 120.200 -0.290 0.000 2.227 264 E HA 0.410 4.797 4.350 0.061 0.000 0.268 264 E C -1.336 175.202 176.600 -0.103 0.000 0.990 264 E CA -0.747 55.605 56.400 -0.081 0.000 0.856 264 E CB 1.006 30.679 29.700 -0.045 0.000 1.159 264 E HN 0.498 nan 8.360 nan 0.000 0.401 265 Y N 1.337 121.619 120.300 -0.031 0.000 2.359 265 Y HA 0.189 4.783 4.550 0.074 0.000 0.334 265 Y C -1.990 173.915 175.900 0.008 0.000 1.058 265 Y CA -2.510 55.583 58.100 -0.011 0.000 1.244 265 Y CB 0.133 38.590 38.460 -0.005 0.000 1.187 265 Y HN 0.235 nan 8.280 nan 0.000 0.510 266 P HA 0.127 nan 4.420 nan 0.000 0.276 266 P C 0.253 177.613 177.300 0.100 0.000 1.230 266 P CA -0.058 63.088 63.100 0.078 0.000 0.776 266 P CB 0.914 32.637 31.700 0.038 0.000 0.888 267 L N 0.878 122.154 121.223 0.088 0.000 2.509 267 L HA 0.092 4.469 4.340 0.061 0.000 0.222 267 L C 1.151 178.043 176.870 0.037 0.000 1.123 267 L CA 0.344 55.236 54.840 0.086 0.000 0.856 267 L CB -0.285 41.834 42.059 0.099 0.000 0.985 267 L HN 0.456 nan 8.230 nan 0.000 0.456 268 N N 1.962 120.676 118.700 0.025 0.000 2.411 268 N HA 0.061 4.838 4.740 0.061 0.000 0.259 268 N C -1.635 173.870 175.510 -0.010 0.000 1.103 268 N CA -1.398 51.659 53.050 0.012 0.000 0.954 268 N CB 1.519 40.021 38.487 0.025 0.000 1.085 268 N HN -0.049 nan 8.380 nan 0.000 0.485 269 P HA -0.108 nan 4.420 nan 0.000 0.228 269 P C 0.357 177.538 177.300 -0.198 0.000 1.151 269 P CA 1.173 64.177 63.100 -0.161 0.000 0.770 269 P CB 0.169 31.727 31.700 -0.237 0.000 0.786 270 H N -1.128 117.943 119.070 0.001 0.000 2.539 270 H HA 0.187 4.781 4.556 0.062 0.000 0.269 270 H C 0.531 175.858 175.328 -0.002 0.000 0.980 270 H CA 0.056 56.104 56.048 -0.001 0.000 1.152 270 H CB 0.456 30.215 29.762 -0.005 0.000 1.407 270 H HN 0.022 nan 8.280 nan 0.000 0.564 271 V N 2.074 122.041 119.914 0.089 0.000 2.481 271 V HA 0.151 4.308 4.120 0.061 0.000 0.286 271 V C 0.310 176.423 176.094 0.032 0.000 1.042 271 V CA -0.623 61.708 62.300 0.052 0.000 0.928 271 V CB 2.434 34.276 31.823 0.032 0.000 0.986 271 V HN -0.120 nan 8.190 nan 0.000 0.462 272 V N 3.995 123.924 119.914 0.025 0.000 2.370 272 V HA 0.323 4.479 4.120 0.061 0.000 0.283 272 V C 0.532 176.632 176.094 0.010 0.000 1.023 272 V CA -0.166 62.143 62.300 0.015 0.000 0.857 272 V CB 1.748 33.579 31.823 0.014 0.000 0.985 272 V HN 0.968 nan 8.190 nan 0.000 0.443 273 S N 3.436 119.138 115.700 0.003 0.000 2.576 273 S HA 0.047 4.554 4.470 0.061 0.000 0.272 273 S C 1.333 175.947 174.600 0.023 0.000 1.352 273 S CA 0.266 58.478 58.200 0.020 0.000 1.021 273 S CB 0.947 64.132 63.200 -0.026 0.000 0.887 273 S HN 0.854 nan 8.310 nan 0.000 0.542 274 T N 3.520 118.102 114.554 0.047 0.000 3.081 274 T HA 0.220 4.607 4.350 0.061 0.000 0.255 274 T C -0.086 174.474 174.700 -0.233 0.000 1.113 274 T CA 0.485 62.519 62.100 -0.111 0.000 1.082 274 T CB -0.199 68.549 68.868 -0.199 0.000 0.939 274 T HN 0.452 nan 8.240 nan 0.000 0.506 275 F N 1.539 121.425 119.950 -0.107 0.000 2.461 275 F HA 0.397 4.964 4.527 0.067 0.000 0.332 275 F C 0.924 176.658 175.800 -0.111 0.000 1.073 275 F CA -1.673 56.255 58.000 -0.120 0.000 1.017 275 F CB 0.436 39.279 39.000 -0.260 0.000 1.301 275 F HN -0.214 nan 8.300 nan 0.000 0.492 276 N N 2.619 121.432 118.700 0.189 0.000 3.127 276 N HA 0.121 4.898 4.740 0.061 0.000 0.317 276 N C -1.080 174.482 175.510 0.087 0.000 1.242 276 N CA 0.304 53.456 53.050 0.170 0.000 1.203 276 N CB -0.438 38.239 38.487 0.316 0.000 1.462 276 N HN 0.303 nan 8.380 nan 0.000 0.546 277 L N 0.908 122.093 121.223 -0.062 0.000 2.313 277 L HA 0.318 4.695 4.340 0.061 0.000 0.283 277 L C 0.909 177.751 176.870 -0.046 0.000 1.013 277 L CA -0.934 53.788 54.840 -0.197 0.000 0.816 277 L CB 1.439 43.117 42.059 -0.636 0.000 1.236 277 L HN 0.288 nan 8.230 nan 0.000 0.419 278 E N 3.541 123.775 120.200 0.057 0.000 2.374 278 E HA 0.350 4.737 4.350 0.061 0.000 0.260 278 E C -2.498 174.177 176.600 0.126 0.000 1.101 278 E CA -2.065 54.366 56.400 0.051 0.000 0.907 278 E CB 0.368 30.055 29.700 -0.022 0.000 1.014 278 E HN 0.261 nan 8.360 nan 0.000 0.427 279 P HA -0.069 nan 4.420 nan 0.000 0.261 279 P C 0.503 177.864 177.300 0.101 0.000 1.183 279 P CA 0.285 63.434 63.100 0.081 0.000 0.761 279 P CB 0.350 32.069 31.700 0.032 0.000 0.785 280 I N 3.713 124.382 120.570 0.165 0.000 2.229 280 I HA -0.393 3.814 4.170 0.061 0.000 0.250 280 I C 1.802 177.910 176.117 -0.015 0.000 1.096 280 I CA 1.969 63.304 61.300 0.059 0.000 1.358 280 I CB -0.147 37.912 38.000 0.099 0.000 1.047 280 I HN 0.405 nan 8.210 nan 0.000 0.422 281 A N 0.202 123.030 122.820 0.013 0.000 1.978 281 A HA -0.237 4.120 4.320 0.061 0.000 0.220 281 A C 2.188 179.758 177.584 -0.023 0.000 1.170 281 A CA 1.555 53.591 52.037 -0.002 0.000 0.636 281 A CB -0.470 18.531 19.000 0.002 0.000 0.810 281 A HN 0.373 nan 8.150 nan 0.000 0.448 282 K N -0.275 120.105 120.400 -0.032 0.000 2.504 282 K HA 0.085 4.442 4.320 0.061 0.000 0.195 282 K C 1.472 178.013 176.600 -0.097 0.000 1.036 282 K CA 0.431 56.686 56.287 -0.053 0.000 0.984 282 K CB -0.278 32.193 32.500 -0.049 0.000 0.788 282 K HN 0.582 nan 8.250 nan 0.000 0.488 283 L N 0.550 121.701 121.223 -0.120 0.000 2.291 283 L HA -0.057 4.320 4.340 0.061 0.000 0.214 283 L C 0.191 177.001 176.870 -0.100 0.000 1.120 283 L CA 0.466 55.214 54.840 -0.154 0.000 0.799 283 L CB -0.514 41.416 42.059 -0.215 0.000 0.925 283 L HN 0.246 nan 8.230 nan 0.000 0.446 284 E N -0.208 119.950 120.200 -0.070 0.000 2.269 284 E HA -0.216 4.171 4.350 0.061 0.000 0.223 284 E C 0.220 176.800 176.600 -0.032 0.000 1.244 284 E CA 0.101 56.475 56.400 -0.043 0.000 0.713 284 E CB -1.057 28.608 29.700 -0.059 0.000 1.178 284 E HN 0.512 nan 8.360 nan 0.000 0.370 285 A N 1.822 124.627 122.820 -0.025 0.000 2.363 285 A HA 0.450 4.807 4.320 0.061 0.000 0.270 285 A C -1.598 175.993 177.584 0.011 0.000 1.121 285 A CA -1.107 50.922 52.037 -0.012 0.000 0.800 285 A CB 0.319 19.308 19.000 -0.017 0.000 1.052 285 A HN 0.075 nan 8.150 nan 0.000 0.493 286 P HA 0.061 nan 4.420 nan 0.000 0.271 286 P C -0.810 176.507 177.300 0.029 0.000 1.216 286 P CA -0.094 63.012 63.100 0.009 0.000 0.776 286 P CB 0.625 32.319 31.700 -0.009 0.000 0.881 287 Q N 1.661 121.476 119.800 0.026 0.000 2.314 287 Q HA 0.397 4.774 4.340 0.061 0.000 0.257 287 Q C -0.986 175.030 176.000 0.027 0.000 0.975 287 Q CA -0.500 55.324 55.803 0.035 0.000 0.933 287 Q CB 0.597 29.346 28.738 0.019 0.000 1.195 287 Q HN 0.254 nan 8.270 nan 0.000 0.426 288 V N 2.505 122.444 119.914 0.041 0.000 2.823 288 V HA 0.425 4.581 4.120 0.061 0.000 0.312 288 V C -0.027 176.091 176.094 0.041 0.000 1.072 288 V CA -0.977 61.342 62.300 0.031 0.000 0.937 288 V CB 1.855 33.692 31.823 0.024 0.000 1.013 288 V HN 0.950 nan 8.190 nan 0.000 0.430 289 S N 2.349 118.069 115.700 0.032 0.000 2.608 289 S HA 0.653 5.160 4.470 0.061 0.000 0.261 289 S C 0.358 174.984 174.600 0.044 0.000 1.314 289 S CA -0.005 58.218 58.200 0.038 0.000 0.992 289 S CB 0.876 64.095 63.200 0.032 0.000 0.935 289 S HN 1.555 nan 8.310 nan 0.000 0.564 290 A N 1.303 124.152 122.820 0.048 0.000 2.445 290 A HA 0.479 4.836 4.320 0.061 0.000 0.242 290 A C 0.644 178.248 177.584 0.034 0.000 1.075 290 A CA -0.456 51.605 52.037 0.040 0.000 0.777 290 A CB -0.539 18.482 19.000 0.034 0.000 1.013 290 A HN 0.817 nan 8.150 nan 0.000 0.493 291 T N 2.405 116.977 114.554 0.030 0.000 2.851 291 T HA 0.452 4.838 4.350 0.061 0.000 0.298 291 T C 0.837 175.556 174.700 0.032 0.000 0.977 291 T CA 0.449 62.568 62.100 0.031 0.000 1.126 291 T CB 0.399 69.286 68.868 0.032 0.000 0.916 291 T HN 0.908 nan 8.240 nan 0.000 0.529 292 T N -0.535 114.040 114.554 0.035 0.000 2.923 292 T HA 0.403 4.790 4.350 0.061 0.000 0.281 292 T C 1.608 176.331 174.700 0.039 0.000 0.995 292 T CA -0.955 61.166 62.100 0.035 0.000 0.985 292 T CB 0.791 69.678 68.868 0.033 0.000 1.114 292 T HN 0.158 nan 8.240 nan 0.000 0.548 293 V N 1.060 120.996 119.914 0.037 0.000 2.332 293 V HA -0.166 3.990 4.120 0.061 0.000 0.248 293 V C 2.928 179.048 176.094 0.044 0.000 1.055 293 V CA 2.307 64.630 62.300 0.039 0.000 1.038 293 V CB -1.273 30.570 31.823 0.034 0.000 0.651 293 V HN 0.993 nan 8.190 nan 0.000 0.450 294 S N -0.502 115.222 115.700 0.041 0.000 2.383 294 S HA -0.166 4.340 4.470 0.061 0.000 0.227 294 S C 1.902 176.543 174.600 0.067 0.000 1.026 294 S CA 1.295 59.522 58.200 0.045 0.000 0.981 294 S CB -0.241 62.975 63.200 0.026 0.000 0.818 294 S HN 0.711 nan 8.310 nan 0.000 0.472 295 E N 1.172 121.411 120.200 0.064 0.000 2.150 295 E HA -0.090 4.297 4.350 0.061 0.000 0.193 295 E C 2.000 178.664 176.600 0.107 0.000 0.985 295 E CA 0.777 57.231 56.400 0.091 0.000 0.814 295 E CB -0.047 29.691 29.700 0.064 0.000 0.752 295 E HN 0.426 nan 8.360 nan 0.000 0.466 296 K N 0.662 121.107 120.400 0.075 0.000 2.062 296 K HA -0.158 4.198 4.320 0.061 0.000 0.205 296 K C 2.148 178.788 176.600 0.067 0.000 1.051 296 K CA 1.098 57.422 56.287 0.063 0.000 0.941 296 K CB 0.024 32.555 32.500 0.052 0.000 0.719 296 K HN -0.059 nan 8.250 nan 0.000 0.440 297 E N 0.765 121.011 120.200 0.077 0.000 2.118 297 E HA -0.245 4.142 4.350 0.061 0.000 0.195 297 E C 1.858 178.520 176.600 0.103 0.000 0.992 297 E CA 1.585 58.030 56.400 0.076 0.000 0.804 297 E CB -0.166 29.577 29.700 0.071 0.000 0.741 297 E HN 0.318 nan 8.360 nan 0.000 0.458 298 H N -0.266 118.817 119.070 0.022 0.000 2.321 298 H HA 0.070 4.659 4.556 0.055 0.000 0.300 298 H C 1.760 177.104 175.328 0.025 0.000 1.087 298 H CA 2.218 58.278 56.048 0.021 0.000 1.319 298 H CB -0.577 29.194 29.762 0.016 0.000 1.379 298 H HN 0.216 nan 8.280 nan 0.000 0.501 299 A N -0.623 122.164 122.820 -0.055 0.000 1.877 299 A HA -0.182 4.175 4.320 0.061 0.000 0.216 299 A C 2.526 180.075 177.584 -0.059 0.000 1.186 299 A CA 2.212 54.187 52.037 -0.104 0.000 0.620 299 A CB -1.078 17.910 19.000 -0.020 0.000 0.822 299 A HN 0.572 nan 8.150 nan 0.000 0.443 300 T N -0.317 114.234 114.554 -0.004 0.000 2.821 300 T HA -0.100 4.287 4.350 0.061 0.000 0.267 300 T C 1.991 176.694 174.700 0.006 0.000 1.046 300 T CA 1.293 63.405 62.100 0.019 0.000 1.139 300 T CB -0.220 68.669 68.868 0.035 0.000 0.871 300 T HN 0.482 nan 8.240 nan 0.000 0.454 301 R N 0.614 121.109 120.500 -0.008 0.000 2.115 301 R HA 0.103 4.480 4.340 0.061 0.000 0.230 301 R C 2.317 178.601 176.300 -0.027 0.000 1.111 301 R CA 0.851 56.950 56.100 -0.002 0.000 0.976 301 R CB -0.509 29.807 30.300 0.026 0.000 0.870 301 R HN 0.382 nan 8.270 nan 0.000 0.445 302 L N 0.625 121.797 121.223 -0.085 0.000 2.217 302 L HA -0.081 4.296 4.340 0.061 0.000 0.211 302 L C 2.429 179.289 176.870 -0.017 0.000 1.107 302 L CA 0.504 55.298 54.840 -0.076 0.000 0.783 302 L CB -0.244 41.722 42.059 -0.155 0.000 0.919 302 L HN 0.187 nan 8.230 nan 0.000 0.442 303 L N 0.280 121.505 121.223 0.004 0.000 2.083 303 L HA -0.224 4.152 4.340 0.061 0.000 0.209 303 L C 2.658 179.553 176.870 0.043 0.000 1.083 303 L CA 1.575 56.448 54.840 0.054 0.000 0.752 303 L CB -0.113 41.995 42.059 0.081 0.000 0.899 303 L HN 0.416 nan 8.230 nan 0.000 0.433 304 E N -1.647 118.568 120.200 0.024 0.000 2.230 304 E HA -0.204 4.183 4.350 0.061 0.000 0.192 304 E C 1.926 178.532 176.600 0.010 0.000 0.987 304 E CA 0.262 56.672 56.400 0.017 0.000 0.841 304 E CB -0.280 29.429 29.700 0.014 0.000 0.783 304 E HN 0.595 nan 8.360 nan 0.000 0.481 305 Q N 0.846 120.651 119.800 0.008 0.000 2.061 305 Q HA -0.111 4.266 4.340 0.061 0.000 0.204 305 Q C 2.235 178.237 176.000 0.003 0.000 0.984 305 Q CA 1.705 57.511 55.803 0.005 0.000 0.846 305 Q CB -0.189 28.551 28.738 0.005 0.000 0.902 305 Q HN 0.418 nan 8.270 nan 0.000 0.421 306 A N -0.335 122.487 122.820 0.004 0.000 2.168 306 A HA 0.125 4.482 4.320 0.061 0.000 0.215 306 A C 1.493 179.072 177.584 -0.009 0.000 1.152 306 A CA 1.157 53.192 52.037 -0.004 0.000 0.716 306 A CB -0.308 18.691 19.000 -0.002 0.000 0.794 306 A HN 0.538 nan 8.150 nan 0.000 0.465 307 G N -2.058 106.742 108.800 -0.000 0.000 2.141 307 G HA2 -0.258 3.739 3.960 0.061 0.000 0.231 307 G HA3 -0.258 3.739 3.960 0.061 0.000 0.231 307 G C 0.587 175.487 174.900 -0.001 0.000 0.984 307 G CA 0.408 45.504 45.100 -0.006 0.000 0.660 307 G HN 0.391 nan 8.290 nan 0.000 0.525 308 M N -0.484 119.128 119.600 0.020 0.000 2.495 308 M HA 0.339 4.856 4.480 0.061 0.000 0.237 308 M C 0.937 177.245 176.300 0.013 0.000 1.131 308 M CA 0.831 56.147 55.300 0.028 0.000 1.032 308 M CB 0.447 33.102 32.600 0.091 0.000 1.513 308 M HN 0.280 nan 8.290 nan 0.000 0.488 309 K N 0.000 120.407 120.400 0.012 0.000 2.780 309 K HA 0.000 4.357 4.320 0.061 0.000 0.191 309 K CA 0.000 56.292 56.287 0.008 0.000 0.838 309 K CB 0.000 32.515 32.500 0.024 0.000 1.064 309 K HN 0.000 nan 8.250 nan 0.000 0.543