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 3exe_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQVTVRDAIN QGMDEELERD EKVFLLGEEV AQYDGAYKVS RGLWKKYGDK DATA SEQUENCE RIIDTPISEM GFAGIAVGAA MAGLRPICEF MTFNFSMQAI DQVINSAAKT DATA SEQUENCE YYMSGGLQPV PIVFRGPNGA SAGVAAQHSQ CFAAWYGHCP GLKVVSPWNS DATA SEQUENCE EDAKGLIKSA IRDNNPVVVL ENELMYGVPF EFPPEAQSKD FLIPIGKAKI DATA SEQUENCE ERQGTHITVV SHSRPVGHCL EAAAVLSKEG VECEVINMRT IRPMDMETIE DATA SEQUENCE ASVMKTNHLV TVEGGWPQFG VGAEICARIM EGPAFNFLDA PAVRVTGADV DATA SEQUENCE PMPYAKILED NSIPQVKDII FAIKKTLNI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.916 176.870 0.077 0.000 1.165 1 L CA 0.000 54.877 54.840 0.061 0.000 0.813 1 L CB 0.000 42.118 42.059 0.099 0.000 0.961 2 Q N 2.878 122.696 119.800 0.030 0.000 2.256 2 Q HA 0.792 5.132 4.340 0.001 0.000 0.257 2 Q C -1.034 174.928 176.000 -0.063 0.000 0.936 2 Q CA -0.662 55.148 55.803 0.011 0.000 0.903 2 Q CB 3.111 31.837 28.738 -0.020 0.000 1.263 2 Q HN 0.424 nan 8.270 nan 0.000 0.440 3 V N 1.773 121.609 119.914 -0.129 0.000 2.709 3 V HA 0.314 4.435 4.120 0.001 0.000 0.308 3 V C 0.209 176.186 176.094 -0.195 0.000 1.062 3 V CA -0.850 61.265 62.300 -0.308 0.000 0.901 3 V CB 2.020 33.333 31.823 -0.849 0.000 1.003 3 V HN 0.950 nan 8.190 nan 0.000 0.425 4 T N 1.178 115.644 114.554 -0.146 0.000 2.868 4 T HA 0.337 4.687 4.350 0.001 0.000 0.292 4 T C 1.279 175.965 174.700 -0.023 0.000 1.028 4 T CA -0.347 61.720 62.100 -0.056 0.000 1.059 4 T CB 1.423 70.267 68.868 -0.041 0.000 0.991 4 T HN 0.258 nan 8.240 nan 0.000 0.531 5 V N 1.918 121.886 119.914 0.090 0.000 2.324 5 V HA -0.218 3.902 4.120 0.001 0.000 0.250 5 V C 2.980 179.128 176.094 0.089 0.000 1.060 5 V CA 2.429 64.799 62.300 0.117 0.000 1.042 5 V CB -1.167 30.770 31.823 0.189 0.000 0.650 5 V HN 1.009 nan 8.190 nan 0.000 0.450 6 R N 0.374 120.919 120.500 0.075 0.000 2.081 6 R HA -0.211 4.129 4.340 0.001 0.000 0.235 6 R C 1.867 178.121 176.300 -0.076 0.000 1.131 6 R CA 2.303 58.359 56.100 -0.073 0.000 0.960 6 R CB -0.513 29.710 30.300 -0.128 0.000 0.856 6 R HN 0.466 nan 8.270 nan 0.000 0.436 7 D N 0.568 120.921 120.400 -0.078 0.000 2.183 7 D HA -0.048 4.593 4.640 0.001 0.000 0.203 7 D C 1.789 178.020 176.300 -0.114 0.000 0.969 7 D CA 1.416 55.355 54.000 -0.100 0.000 0.842 7 D CB -0.142 40.579 40.800 -0.133 0.000 0.957 7 D HN 0.443 nan 8.370 nan 0.000 0.484 8 A N 0.634 123.369 122.820 -0.142 0.000 1.898 8 A HA -0.097 4.223 4.320 0.001 0.000 0.216 8 A C 2.313 179.925 177.584 0.047 0.000 1.181 8 A CA 0.713 52.693 52.037 -0.096 0.000 0.620 8 A CB -0.607 18.349 19.000 -0.075 0.000 0.819 8 A HN 0.174 nan 8.150 nan 0.000 0.442 9 I N 0.023 120.618 120.570 0.041 0.000 2.179 9 I HA -0.284 3.886 4.170 0.001 0.000 0.242 9 I C 2.541 178.678 176.117 0.034 0.000 1.088 9 I CA 1.482 62.815 61.300 0.056 0.000 1.357 9 I CB -0.539 37.492 38.000 0.052 0.000 1.051 9 I HN 0.481 nan 8.210 nan 0.000 0.409 10 N N 1.012 119.714 118.700 0.004 0.000 2.061 10 N HA -0.265 4.475 4.740 0.001 0.000 0.193 10 N C 1.906 177.439 175.510 0.039 0.000 1.030 10 N CA 1.886 54.943 53.050 0.012 0.000 0.856 10 N CB -0.058 38.424 38.487 -0.009 0.000 1.023 10 N HN 0.484 nan 8.380 nan 0.000 0.424 11 Q N -0.286 119.538 119.800 0.039 0.000 2.061 11 Q HA -0.103 4.238 4.340 0.001 0.000 0.204 11 Q C 2.187 178.243 176.000 0.094 0.000 0.984 11 Q CA 1.505 57.351 55.803 0.072 0.000 0.846 11 Q CB -0.432 28.361 28.738 0.092 0.000 0.902 11 Q HN 0.476 nan 8.270 nan 0.000 0.421 12 G N 1.090 109.950 108.800 0.101 0.000 2.514 12 G HA2 -0.286 3.675 3.960 0.001 0.000 0.217 12 G HA3 -0.286 3.675 3.960 0.001 0.000 0.217 12 G C 1.423 176.355 174.900 0.054 0.000 1.198 12 G CA 1.103 46.260 45.100 0.096 0.000 0.780 12 G HN 0.176 nan 8.290 nan 0.000 0.565 13 M N 0.195 119.816 119.600 0.035 0.000 2.065 13 M HA -0.073 4.407 4.480 0.001 0.000 0.259 13 M C 2.314 178.614 176.300 0.000 0.000 1.069 13 M CA 1.829 57.129 55.300 0.000 0.000 1.110 13 M CB -0.535 32.061 32.600 -0.006 0.000 1.328 13 M HN 0.189 nan 8.290 nan 0.000 0.405 14 D N 0.557 120.994 120.400 0.062 0.000 2.116 14 D HA -0.197 4.444 4.640 0.001 0.000 0.193 14 D C 1.679 178.053 176.300 0.123 0.000 0.998 14 D CA 1.736 55.823 54.000 0.145 0.000 0.836 14 D CB -0.047 40.851 40.800 0.164 0.000 0.951 14 D HN 0.404 nan 8.370 nan 0.000 0.449 15 E N -0.460 119.794 120.200 0.090 0.000 2.110 15 E HA -0.144 4.206 4.350 0.001 0.000 0.193 15 E C 2.070 178.696 176.600 0.043 0.000 0.988 15 E CA 0.892 57.340 56.400 0.080 0.000 0.804 15 E CB 0.063 29.812 29.700 0.081 0.000 0.745 15 E HN 0.330 nan 8.360 nan 0.000 0.458 16 E N 0.478 120.684 120.200 0.010 0.000 2.158 16 E HA -0.084 4.266 4.350 0.001 0.000 0.191 16 E C 2.235 178.796 176.600 -0.065 0.000 0.982 16 E CA 0.450 56.836 56.400 -0.024 0.000 0.823 16 E CB -0.097 29.581 29.700 -0.037 0.000 0.766 16 E HN 0.297 nan 8.360 nan 0.000 0.468 17 L N 0.856 121.998 121.223 -0.136 0.000 2.012 17 L HA -0.210 4.130 4.340 0.001 0.000 0.210 17 L C 2.637 179.410 176.870 -0.162 0.000 1.073 17 L CA 1.597 56.255 54.840 -0.303 0.000 0.748 17 L CB -0.332 41.263 42.059 -0.774 0.000 0.891 17 L HN 0.137 nan 8.230 nan 0.000 0.431 18 E N 0.153 120.370 120.200 0.028 0.000 2.106 18 E HA -0.259 4.091 4.350 0.001 0.000 0.192 18 E C 2.365 179.010 176.600 0.075 0.000 0.984 18 E CA 0.932 57.429 56.400 0.162 0.000 0.806 18 E CB 0.055 29.875 29.700 0.201 0.000 0.750 18 E HN 0.255 nan 8.360 nan 0.000 0.458 19 R N 0.026 120.549 120.500 0.038 0.000 2.092 19 R HA -0.093 4.248 4.340 0.001 0.000 0.231 19 R C -0.153 176.154 176.300 0.012 0.000 1.119 19 R CA 1.440 57.554 56.100 0.024 0.000 0.970 19 R CB 0.246 30.555 30.300 0.014 0.000 0.864 19 R HN 0.021 nan 8.270 nan 0.000 0.440 20 D N 0.220 120.618 120.400 -0.003 0.000 2.575 20 D HA -0.024 4.616 4.640 0.001 0.000 0.250 20 D C 0.384 176.681 176.300 -0.006 0.000 1.279 20 D CA -0.274 53.723 54.000 -0.005 0.000 0.925 20 D CB 1.481 42.272 40.800 -0.014 0.000 1.261 20 D HN 0.208 nan 8.370 nan 0.000 0.567 21 E N 3.644 123.849 120.200 0.010 0.000 2.333 21 E HA -0.198 4.153 4.350 0.001 0.000 0.198 21 E C 0.355 176.973 176.600 0.030 0.000 1.007 21 E CA 0.953 57.363 56.400 0.016 0.000 0.845 21 E CB 0.033 29.746 29.700 0.021 0.000 0.766 21 E HN 0.461 nan 8.360 nan 0.000 0.507 22 K N 0.624 121.046 120.400 0.037 0.000 2.366 22 K HA 0.097 4.417 4.320 0.001 0.000 0.198 22 K C 0.521 177.200 176.600 0.131 0.000 1.044 22 K CA 0.247 56.580 56.287 0.077 0.000 0.973 22 K CB 0.383 32.914 32.500 0.051 0.000 0.767 22 K HN -0.041 nan 8.250 nan 0.000 0.475 23 V N 2.896 122.843 119.914 0.055 0.000 2.614 23 V HA 0.178 4.298 4.120 0.001 0.000 0.291 23 V C -0.259 175.894 176.094 0.099 0.000 1.049 23 V CA -0.180 62.122 62.300 0.004 0.000 1.038 23 V CB -0.037 31.739 31.823 -0.079 0.000 0.980 23 V HN 0.166 nan 8.190 nan 0.000 0.481 24 F N 4.284 124.166 119.950 -0.113 0.000 2.686 24 F HA 0.844 5.372 4.527 0.000 0.000 0.311 24 F C -1.598 174.141 175.800 -0.101 0.000 1.128 24 F CA -1.553 56.383 58.000 -0.106 0.000 0.946 24 F CB 1.750 40.708 39.000 -0.070 0.000 1.336 24 F HN 0.377 nan 8.300 nan 0.000 0.457 25 L N 4.337 125.576 121.223 0.026 0.000 2.381 25 L HA 0.839 5.179 4.340 0.001 0.000 0.274 25 L C -1.579 175.300 176.870 0.014 0.000 0.988 25 L CA -0.896 53.887 54.840 -0.095 0.000 0.824 25 L CB 1.822 43.851 42.059 -0.050 0.000 1.263 25 L HN 0.937 nan 8.230 nan 0.000 0.410 26 L N 2.750 123.917 121.223 -0.093 0.000 2.393 26 L HA 1.169 5.509 4.340 0.001 0.000 0.260 26 L C -0.345 176.362 176.870 -0.271 0.000 1.002 26 L CA -0.158 54.626 54.840 -0.094 0.000 0.818 26 L CB 2.133 44.203 42.059 0.019 0.000 1.369 26 L HN 0.864 nan 8.230 nan 0.000 0.412 27 G N 0.967 109.517 108.800 -0.417 0.000 2.324 27 G HA2 0.188 4.148 3.960 0.001 0.000 0.293 27 G HA3 0.188 4.148 3.960 0.001 0.000 0.293 27 G C -1.839 172.778 174.900 -0.471 0.000 1.297 27 G CA -0.956 43.746 45.100 -0.664 0.000 0.853 27 G HN 0.782 nan 8.290 nan 0.000 0.535 28 E N 1.190 121.163 120.200 -0.379 0.000 2.366 28 E HA 0.377 4.727 4.350 0.001 0.000 0.266 28 E C -0.015 176.490 176.600 -0.159 0.000 1.015 28 E CA 0.252 56.526 56.400 -0.211 0.000 0.906 28 E CB 0.567 30.214 29.700 -0.087 0.000 0.979 28 E HN 0.466 nan 8.360 nan 0.000 0.443 29 E N 0.417 120.509 120.200 -0.180 0.000 3.496 29 E HA -0.235 4.115 4.350 0.001 0.000 0.300 29 E C 1.106 177.682 176.600 -0.040 0.000 0.877 29 E CA 1.025 57.333 56.400 -0.155 0.000 1.050 29 E CB -2.252 27.261 29.700 -0.312 0.000 1.532 29 E HN 0.530 nan 8.360 nan 0.000 0.447 30 V N -3.008 116.865 119.914 -0.068 0.000 2.667 30 V HA 0.076 4.196 4.120 0.001 0.000 0.252 30 V C 1.949 178.046 176.094 0.004 0.000 1.065 30 V CA 1.921 64.209 62.300 -0.019 0.000 1.083 30 V CB -0.404 31.396 31.823 -0.038 0.000 0.692 30 V HN 0.347 nan 8.190 nan 0.000 0.468 31 A N 0.238 123.015 122.820 -0.071 0.000 2.250 31 A HA 0.099 4.420 4.320 0.001 0.000 0.222 31 A C 2.147 179.571 177.584 -0.267 0.000 1.768 31 A CA 0.977 52.930 52.037 -0.140 0.000 0.660 31 A CB -0.560 18.225 19.000 -0.357 0.000 1.318 31 A HN 0.459 nan 8.150 nan 0.000 0.527 32 Q N -1.868 117.599 119.800 -0.554 0.000 2.230 32 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 32 Q C 1.569 177.475 176.000 -0.157 0.000 0.963 32 Q CA 1.323 56.789 55.803 -0.563 0.000 0.866 32 Q CB -0.141 28.169 28.738 -0.713 0.000 0.931 32 Q HN 0.727 nan 8.270 nan 0.000 0.452 33 Y N 1.175 121.355 120.300 -0.200 0.000 2.578 33 Y HA -0.103 4.448 4.550 0.001 0.000 0.297 33 Y C -0.033 175.824 175.900 -0.072 0.000 1.176 33 Y CA 0.645 58.673 58.100 -0.119 0.000 1.315 33 Y CB 0.318 38.707 38.460 -0.119 0.000 1.031 33 Y HN 0.120 nan 8.280 nan 0.000 0.524 34 D N -0.032 120.380 120.400 0.021 0.000 3.059 34 D HA -0.159 4.481 4.640 0.001 0.000 0.220 34 D C 0.440 176.767 176.300 0.045 0.000 1.169 34 D CA 1.686 55.699 54.000 0.022 0.000 0.902 34 D CB -1.366 39.410 40.800 -0.039 0.000 1.116 34 D HN 0.656 nan 8.370 nan 0.000 0.417 35 G N -1.469 107.400 108.800 0.115 0.000 2.906 35 G HA2 0.282 4.243 3.960 0.001 0.000 0.686 35 G HA3 0.282 4.243 3.960 0.001 0.000 0.686 35 G C 0.850 175.859 174.900 0.181 0.000 1.170 35 G CA 0.175 45.342 45.100 0.110 0.000 0.775 35 G HN 0.699 nan 8.290 nan 0.000 0.630 36 A N 1.143 124.015 122.820 0.088 0.000 2.019 36 A HA 0.179 4.499 4.320 0.001 0.000 0.219 36 A C 1.365 178.732 177.584 -0.363 0.000 1.164 36 A CA 2.359 54.340 52.037 -0.094 0.000 0.644 36 A CB -0.205 18.633 19.000 -0.270 0.000 0.805 36 A HN 1.306 nan 8.150 nan 0.000 0.449 37 Y N -1.732 118.651 120.300 0.139 0.000 2.706 37 Y HA 0.276 4.827 4.550 0.000 0.000 0.255 37 Y C 0.467 176.343 175.900 -0.041 0.000 1.163 37 Y CA -0.753 57.403 58.100 0.094 0.000 1.174 37 Y CB 0.764 39.335 38.460 0.185 0.000 1.200 37 Y HN 0.126 nan 8.280 nan 0.000 0.544 38 K N -1.453 118.978 120.400 0.050 0.000 3.274 38 K HA -0.195 4.125 4.320 0.001 0.000 0.300 38 K C 1.014 177.582 176.600 -0.053 0.000 1.230 38 K CA 0.866 57.148 56.287 -0.008 0.000 0.884 38 K CB -2.207 30.284 32.500 -0.015 0.000 1.242 38 K HN 0.357 nan 8.250 nan 0.000 0.467 39 V N 0.525 120.381 119.914 -0.098 0.000 2.515 39 V HA -0.168 3.953 4.120 0.001 0.000 0.250 39 V C 1.900 177.963 176.094 -0.052 0.000 1.058 39 V CA 2.257 64.463 62.300 -0.157 0.000 1.064 39 V CB -0.264 31.408 31.823 -0.252 0.000 0.675 39 V HN 0.549 nan 8.190 nan 0.000 0.461 40 S N -0.287 115.410 115.700 -0.006 0.000 2.614 40 S HA 0.153 4.623 4.470 0.001 0.000 0.230 40 S C 0.816 175.450 174.600 0.057 0.000 0.952 40 S CA -0.482 57.738 58.200 0.034 0.000 0.949 40 S CB -0.453 62.774 63.200 0.046 0.000 0.786 40 S HN 0.583 nan 8.310 nan 0.000 0.478 41 R N 1.335 121.853 120.500 0.030 0.000 2.537 41 R HA 0.304 4.644 4.340 0.001 0.000 0.281 41 R C 1.434 177.770 176.300 0.059 0.000 0.988 41 R CA 1.472 57.593 56.100 0.035 0.000 1.077 41 R CB -0.562 29.739 30.300 0.001 0.000 0.932 41 R HN 0.495 nan 8.270 nan 0.000 0.409 42 G N 3.411 112.261 108.800 0.085 0.000 2.245 42 G HA2 -0.323 3.638 3.960 0.001 0.000 0.264 42 G HA3 -0.323 3.638 3.960 0.001 0.000 0.264 42 G C 0.669 175.636 174.900 0.111 0.000 0.985 42 G CA 0.461 45.609 45.100 0.080 0.000 0.625 42 G HN 0.558 nan 8.290 nan 0.000 0.536 43 L N -1.664 119.663 121.223 0.174 0.000 2.056 43 L HA 0.066 4.407 4.340 0.001 0.000 0.207 43 L C 2.536 179.595 176.870 0.314 0.000 1.078 43 L CA 1.984 56.986 54.840 0.270 0.000 0.749 43 L CB -0.428 41.783 42.059 0.253 0.000 0.901 43 L HN 0.488 nan 8.230 nan 0.000 0.433 44 W N 1.550 122.912 121.300 0.103 0.000 2.358 44 W HA -0.225 4.436 4.660 0.001 0.000 0.303 44 W C 2.643 179.190 176.519 0.047 0.000 1.208 44 W CA 1.641 59.036 57.345 0.083 0.000 1.274 44 W CB -0.003 29.487 29.460 0.050 0.000 1.138 44 W HN -0.069 nan 8.180 nan 0.000 0.515 45 K N 0.747 121.115 120.400 -0.053 0.000 2.147 45 K HA -0.250 4.071 4.320 0.001 0.000 0.205 45 K C 2.176 178.583 176.600 -0.321 0.000 1.049 45 K CA 1.839 57.930 56.287 -0.326 0.000 0.936 45 K CB -0.312 32.133 32.500 -0.091 0.000 0.722 45 K HN 0.168 nan 8.250 nan 0.000 0.446 46 K N -0.929 119.329 120.400 -0.237 0.000 2.076 46 K HA -0.119 4.201 4.320 0.001 0.000 0.204 46 K C 1.234 177.529 176.600 -0.508 0.000 1.051 46 K CA 1.284 57.328 56.287 -0.404 0.000 0.949 46 K CB 0.045 32.223 32.500 -0.536 0.000 0.726 46 K HN 0.138 nan 8.250 nan 0.000 0.443 47 Y N -0.571 119.655 120.300 -0.124 0.000 2.535 47 Y HA 0.312 4.862 4.550 0.000 0.000 0.266 47 Y C 0.844 176.666 175.900 -0.130 0.000 1.088 47 Y CA 0.400 58.448 58.100 -0.087 0.000 1.285 47 Y CB 1.227 39.680 38.460 -0.011 0.000 1.166 47 Y HN 0.283 nan 8.280 nan 0.000 0.525 48 G N 0.408 109.125 108.800 -0.138 0.000 2.712 48 G HA2 -0.246 3.715 3.960 0.001 0.000 0.683 48 G HA3 -0.246 3.715 3.960 0.001 0.000 0.683 48 G C -0.184 174.744 174.900 0.048 0.000 1.320 48 G CA -0.226 44.729 45.100 -0.242 0.000 0.847 48 G HN 0.091 nan 8.290 nan 0.000 0.553 49 D N -0.212 120.282 120.400 0.156 0.000 2.203 49 D HA -0.114 4.526 4.640 0.001 0.000 0.199 49 D C 2.240 178.629 176.300 0.148 0.000 0.997 49 D CA 1.684 55.862 54.000 0.296 0.000 0.863 49 D CB 0.072 41.000 40.800 0.213 0.000 0.928 49 D HN 0.605 nan 8.370 nan 0.000 0.458 50 K N 0.021 120.465 120.400 0.074 0.000 2.228 50 K HA -0.032 4.289 4.320 0.001 0.000 0.202 50 K C 1.541 178.130 176.600 -0.018 0.000 1.051 50 K CA 0.597 56.883 56.287 -0.003 0.000 0.960 50 K CB 0.365 32.849 32.500 -0.026 0.000 0.743 50 K HN -0.058 nan 8.250 nan 0.000 0.458 51 R N 0.054 120.599 120.500 0.075 0.000 2.225 51 R HA 0.222 4.562 4.340 0.001 0.000 0.194 51 R C 0.223 176.633 176.300 0.184 0.000 0.957 51 R CA 0.168 56.333 56.100 0.109 0.000 1.042 51 R CB 0.753 31.105 30.300 0.085 0.000 1.004 51 R HN 0.119 nan 8.270 nan 0.000 0.509 52 I N 2.353 123.055 120.570 0.220 0.000 2.448 52 I HA 0.393 4.563 4.170 0.001 0.000 0.281 52 I C -0.499 175.746 176.117 0.213 0.000 1.027 52 I CA -0.776 60.665 61.300 0.236 0.000 1.111 52 I CB 1.435 39.627 38.000 0.320 0.000 1.236 52 I HN -0.106 nan 8.210 nan 0.000 0.452 53 I N 4.789 125.429 120.570 0.117 0.000 2.420 53 I HA 0.255 4.425 4.170 0.001 0.000 0.282 53 I C -0.200 175.885 176.117 -0.053 0.000 1.019 53 I CA -0.614 60.717 61.300 0.051 0.000 1.130 53 I CB 1.542 39.586 38.000 0.073 0.000 1.262 53 I HN 0.325 nan 8.210 nan 0.000 0.454 54 D N 4.797 125.136 120.400 -0.102 0.000 2.425 54 D HA 0.166 4.807 4.640 0.001 0.000 0.247 54 D C 0.398 176.601 176.300 -0.160 0.000 1.147 54 D CA 0.486 54.389 54.000 -0.160 0.000 0.879 54 D CB 1.271 41.959 40.800 -0.186 0.000 1.179 54 D HN 0.555 nan 8.370 nan 0.000 0.456 55 T N -0.463 113.951 114.554 -0.233 0.000 2.940 55 T HA 0.688 5.039 4.350 0.001 0.000 0.288 55 T C -2.479 172.151 174.700 -0.116 0.000 1.033 55 T CA -1.813 60.163 62.100 -0.208 0.000 1.033 55 T CB 1.748 70.340 68.868 -0.459 0.000 1.079 55 T HN -0.009 nan 8.240 nan 0.000 0.496 56 P HA 0.334 nan 4.420 nan 0.000 0.274 56 P C -0.262 177.106 177.300 0.113 0.000 1.260 56 P CA -0.637 62.479 63.100 0.027 0.000 0.793 56 P CB 0.250 31.981 31.700 0.051 0.000 1.048 57 I N 0.370 120.994 120.570 0.089 0.000 2.213 57 I HA 0.092 4.262 4.170 0.001 0.000 0.295 57 I C -0.022 176.173 176.117 0.131 0.000 1.172 57 I CA 0.584 61.956 61.300 0.119 0.000 1.443 57 I CB -0.770 37.235 38.000 0.008 0.000 1.491 57 I HN 0.077 nan 8.210 nan 0.000 0.652 58 S N 2.883 118.732 115.700 0.248 0.000 2.359 58 S HA 0.177 4.648 4.470 0.001 0.000 0.148 58 S C 0.743 175.285 174.600 -0.096 0.000 1.610 58 S CA -0.569 57.699 58.200 0.113 0.000 1.274 58 S CB 0.629 63.924 63.200 0.159 0.000 1.380 58 S HN 0.446 nan 8.310 nan 0.000 0.380 59 E N 1.584 121.629 120.200 -0.259 0.000 2.049 59 E HA -0.216 4.135 4.350 0.001 0.000 0.198 59 E C 1.874 178.185 176.600 -0.483 0.000 1.007 59 E CA 1.585 57.601 56.400 -0.641 0.000 0.809 59 E CB -0.161 29.391 29.700 -0.247 0.000 0.749 59 E HN 0.625 nan 8.360 nan 0.000 0.450 60 M N -0.201 119.271 119.600 -0.214 0.000 2.132 60 M HA -0.002 4.479 4.480 0.001 0.000 0.263 60 M C 2.050 178.307 176.300 -0.072 0.000 1.065 60 M CA 2.139 57.373 55.300 -0.109 0.000 1.122 60 M CB -0.639 31.928 32.600 -0.055 0.000 1.365 60 M HN 0.133 nan 8.290 nan 0.000 0.411 61 G N 0.157 108.924 108.800 -0.056 0.000 2.459 61 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 61 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 61 G C 1.237 176.194 174.900 0.095 0.000 1.183 61 G CA 1.343 46.461 45.100 0.029 0.000 0.776 61 G HN 0.681 nan 8.290 nan 0.000 0.552 62 F N 1.094 121.105 119.950 0.102 0.000 2.367 62 F HA 0.501 5.028 4.527 0.000 0.000 0.298 62 F C 2.581 178.451 175.800 0.117 0.000 1.094 62 F CA 0.294 58.351 58.000 0.095 0.000 1.409 62 F CB -0.756 38.286 39.000 0.069 0.000 1.064 62 F HN 0.209 nan 8.300 nan 0.000 0.528 63 A N 1.530 124.362 122.820 0.021 0.000 1.902 63 A HA 0.049 4.370 4.320 0.001 0.000 0.217 63 A C 2.484 180.209 177.584 0.235 0.000 1.181 63 A CA 1.716 53.886 52.037 0.222 0.000 0.623 63 A CB -1.704 17.453 19.000 0.261 0.000 0.818 63 A HN 0.521 nan 8.150 nan 0.000 0.443 64 G N -0.209 108.682 108.800 0.151 0.000 2.408 64 G HA2 -0.129 3.831 3.960 0.001 0.000 0.217 64 G HA3 -0.129 3.831 3.960 0.001 0.000 0.217 64 G C 1.525 176.511 174.900 0.143 0.000 1.150 64 G CA 0.960 46.142 45.100 0.138 0.000 0.776 64 G HN 0.460 nan 8.290 nan 0.000 0.542 65 I N 1.378 122.042 120.570 0.158 0.000 2.208 65 I HA -0.235 3.936 4.170 0.001 0.000 0.245 65 I C 3.290 179.517 176.117 0.183 0.000 1.097 65 I CA 1.073 62.472 61.300 0.165 0.000 1.363 65 I CB -0.189 37.921 38.000 0.184 0.000 1.051 65 I HN 0.261 nan 8.210 nan 0.000 0.413 66 A N 0.270 123.204 122.820 0.189 0.000 1.902 66 A HA -0.149 4.172 4.320 0.001 0.000 0.217 66 A C 2.416 180.038 177.584 0.065 0.000 1.181 66 A CA 1.673 53.775 52.037 0.108 0.000 0.623 66 A CB -0.937 18.069 19.000 0.009 0.000 0.818 66 A HN 0.243 nan 8.150 nan 0.000 0.443 67 V N -0.061 119.920 119.914 0.111 0.000 2.343 67 V HA -0.181 3.940 4.120 0.001 0.000 0.247 67 V C 2.808 178.958 176.094 0.094 0.000 1.051 67 V CA 1.960 64.324 62.300 0.107 0.000 1.036 67 V CB -1.402 30.532 31.823 0.184 0.000 0.654 67 V HN 0.621 nan 8.190 nan 0.000 0.451 68 G N -0.413 108.451 108.800 0.107 0.000 2.418 68 G HA2 -0.220 3.740 3.960 0.001 0.000 0.217 68 G HA3 -0.220 3.740 3.960 0.001 0.000 0.217 68 G C 1.774 176.732 174.900 0.096 0.000 1.158 68 G CA 1.040 46.197 45.100 0.094 0.000 0.771 68 G HN 0.607 nan 8.290 nan 0.000 0.545 69 A N 1.117 124.014 122.820 0.128 0.000 1.933 69 A HA 0.261 4.581 4.320 0.001 0.000 0.218 69 A C 2.809 180.471 177.584 0.130 0.000 1.175 69 A CA 2.258 54.392 52.037 0.163 0.000 0.628 69 A CB -0.745 18.456 19.000 0.334 0.000 0.814 69 A HN 0.771 nan 8.150 nan 0.000 0.444 70 A N -0.403 122.466 122.820 0.082 0.000 1.877 70 A HA -0.133 4.188 4.320 0.001 0.000 0.216 70 A C 2.247 179.858 177.584 0.044 0.000 1.186 70 A CA 1.795 53.851 52.037 0.032 0.000 0.620 70 A CB -0.595 18.390 19.000 -0.025 0.000 0.822 70 A HN 0.519 nan 8.150 nan 0.000 0.443 71 M N -0.447 119.187 119.600 0.057 0.000 2.144 71 M HA -0.222 4.258 4.480 0.001 0.000 0.260 71 M C 2.277 178.611 176.300 0.057 0.000 1.067 71 M CA 1.620 56.958 55.300 0.062 0.000 1.095 71 M CB -0.420 32.221 32.600 0.069 0.000 1.365 71 M HN 0.487 nan 8.290 nan 0.000 0.406 72 A N -0.778 122.077 122.820 0.058 0.000 2.206 72 A HA 0.319 4.639 4.320 0.001 0.000 0.211 72 A C 1.715 179.327 177.584 0.047 0.000 1.158 72 A CA 1.116 53.183 52.037 0.050 0.000 0.761 72 A CB -0.430 18.600 19.000 0.051 0.000 0.801 72 A HN 0.671 nan 8.150 nan 0.000 0.473 73 G N -1.970 106.860 108.800 0.050 0.000 2.260 73 G HA2 -0.116 3.844 3.960 0.001 0.000 0.179 73 G HA3 -0.116 3.844 3.960 0.001 0.000 0.179 73 G C 0.131 175.061 174.900 0.049 0.000 1.002 73 G CA -0.026 45.099 45.100 0.041 0.000 0.677 73 G HN 0.298 nan 8.290 nan 0.000 0.486 74 L N -0.020 121.252 121.223 0.082 0.000 2.469 74 L HA 0.654 4.995 4.340 0.001 0.000 0.253 74 L C 1.018 177.929 176.870 0.068 0.000 1.143 74 L CA -0.835 54.083 54.840 0.130 0.000 0.804 74 L CB 0.671 42.900 42.059 0.284 0.000 1.214 74 L HN 0.027 nan 8.230 nan 0.000 0.476 75 R N 1.219 121.743 120.500 0.040 0.000 2.748 75 R HA 0.277 4.617 4.340 0.001 0.000 0.283 75 R C -2.505 173.617 176.300 -0.297 0.000 1.507 75 R CA -1.578 54.464 56.100 -0.098 0.000 1.666 75 R CB 0.475 30.735 30.300 -0.066 0.000 1.237 75 R HN 0.326 nan 8.270 nan 0.000 0.633 76 P HA 0.095 nan 4.420 nan 0.000 0.271 76 P C -0.263 176.668 177.300 -0.615 0.000 1.218 76 P CA 0.081 62.612 63.100 -0.948 0.000 0.780 76 P CB 1.104 32.294 31.700 -0.851 0.000 0.901 77 I N 2.453 122.668 120.570 -0.592 0.000 2.354 77 I HA 0.214 4.384 4.170 0.001 0.000 0.286 77 I C 0.418 176.308 176.117 -0.378 0.000 1.007 77 I CA -0.670 60.395 61.300 -0.392 0.000 1.167 77 I CB 1.145 38.992 38.000 -0.256 0.000 1.320 77 I HN 0.291 nan 8.210 nan 0.000 0.458 78 C N 6.887 125.957 119.300 -0.382 0.000 2.239 78 C HA 0.323 4.784 4.460 0.001 0.000 0.325 78 C C 0.367 175.167 174.990 -0.317 0.000 1.231 78 C CA -0.328 58.505 59.018 -0.308 0.000 1.652 78 C CB -0.176 27.398 27.740 -0.277 0.000 2.284 78 C HN 0.840 nan 8.230 nan 0.000 0.499 79 E N 4.470 124.520 120.200 -0.250 0.000 2.227 79 E HA 0.433 4.783 4.350 0.001 0.000 0.282 79 E C -1.235 175.233 176.600 -0.220 0.000 1.015 79 E CA -0.391 55.896 56.400 -0.188 0.000 0.823 79 E CB 0.611 30.266 29.700 -0.074 0.000 1.081 79 E HN 0.635 nan 8.360 nan 0.000 0.396 80 F N 4.088 124.022 119.950 -0.027 0.000 2.408 80 F HA 0.235 4.763 4.527 0.001 0.000 0.344 80 F C 1.311 177.125 175.800 0.024 0.000 1.112 80 F CA -0.627 57.348 58.000 -0.041 0.000 1.096 80 F CB 1.202 39.934 39.000 -0.447 0.000 1.129 80 F HN 0.608 nan 8.300 nan 0.000 0.486 81 M N 1.038 120.905 119.600 0.444 0.000 2.108 81 M HA -0.116 4.364 4.480 0.001 0.000 0.261 81 M C 0.495 176.994 176.300 0.332 0.000 1.066 81 M CA 1.847 57.408 55.300 0.435 0.000 1.107 81 M CB 0.024 32.972 32.600 0.581 0.000 1.356 81 M HN 0.776 nan 8.290 nan 0.000 0.406 82 T N -4.310 110.223 114.554 -0.034 0.000 2.883 82 T HA 0.331 4.681 4.350 0.001 0.000 0.296 82 T C 0.109 174.562 174.700 -0.411 0.000 1.117 82 T CA -0.865 61.087 62.100 -0.247 0.000 1.006 82 T CB 0.603 69.187 68.868 -0.472 0.000 1.191 82 T HN 0.125 nan 8.240 nan 0.000 0.508 83 F N 1.220 121.043 119.950 -0.211 0.000 2.451 83 F HA 0.023 4.551 4.527 0.000 0.000 0.299 83 F C 2.437 177.781 175.800 -0.760 0.000 1.101 83 F CA 0.600 58.369 58.000 -0.385 0.000 1.436 83 F CB -0.464 38.404 39.000 -0.219 0.000 1.074 83 F HN 0.560 nan 8.300 nan 0.000 0.553 84 N N 0.299 118.774 118.700 -0.374 0.000 2.091 84 N HA -0.230 4.511 4.740 0.001 0.000 0.193 84 N C 1.590 176.935 175.510 -0.276 0.000 1.021 84 N CA 1.612 54.507 53.050 -0.258 0.000 0.862 84 N CB -0.635 37.643 38.487 -0.348 0.000 1.018 84 N HN 0.249 nan 8.380 nan 0.000 0.429 85 F N 1.410 121.203 119.950 -0.262 0.000 2.558 85 F HA 0.036 4.563 4.527 0.001 0.000 0.298 85 F C 2.578 178.067 175.800 -0.518 0.000 1.119 85 F CA 0.107 57.947 58.000 -0.268 0.000 1.451 85 F CB -1.280 37.651 39.000 -0.116 0.000 1.091 85 F HN 0.022 nan 8.300 nan 0.000 0.563 86 S N -0.331 114.908 115.700 -0.768 0.000 2.469 86 S HA -0.207 4.263 4.470 0.001 0.000 0.238 86 S C 1.899 176.152 174.600 -0.579 0.000 0.998 86 S CA 0.730 58.179 58.200 -1.253 0.000 0.957 86 S CB -0.713 61.740 63.200 -1.245 0.000 0.764 86 S HN 0.402 nan 8.310 nan 0.000 0.514 87 M N 1.145 120.529 119.600 -0.359 0.000 2.117 87 M HA -0.150 4.331 4.480 0.001 0.000 0.262 87 M C 2.631 178.883 176.300 -0.080 0.000 1.065 87 M CA 1.625 56.864 55.300 -0.101 0.000 1.114 87 M CB -0.581 32.055 32.600 0.059 0.000 1.361 87 M HN 0.451 nan 8.290 nan 0.000 0.408 88 Q N -0.467 119.267 119.800 -0.110 0.000 2.181 88 Q HA -0.148 4.192 4.340 0.001 0.000 0.205 88 Q C 1.652 177.585 176.000 -0.111 0.000 0.980 88 Q CA 1.588 57.338 55.803 -0.088 0.000 0.862 88 Q CB -0.148 28.536 28.738 -0.090 0.000 0.905 88 Q HN 0.573 nan 8.270 nan 0.000 0.429 89 A N -0.126 122.582 122.820 -0.187 0.000 2.390 89 A HA 0.145 4.465 4.320 0.001 0.000 0.232 89 A C 1.598 179.115 177.584 -0.110 0.000 1.233 89 A CA -0.314 51.638 52.037 -0.142 0.000 0.907 89 A CB -0.048 18.869 19.000 -0.139 0.000 0.967 89 A HN 0.335 nan 8.150 nan 0.000 0.512 90 I N -0.229 120.281 120.570 -0.099 0.000 2.493 90 I HA -0.217 3.953 4.170 0.001 0.000 0.254 90 I C 1.850 177.963 176.117 -0.006 0.000 1.160 90 I CA 1.857 63.140 61.300 -0.028 0.000 1.445 90 I CB 0.035 38.042 38.000 0.011 0.000 1.086 90 I HN 0.463 nan 8.210 nan 0.000 0.433 91 D N -0.040 120.352 120.400 -0.014 0.000 2.149 91 D HA -0.267 4.373 4.640 0.001 0.000 0.198 91 D C 2.136 178.451 176.300 0.026 0.000 0.990 91 D CA 1.330 55.331 54.000 0.002 0.000 0.839 91 D CB 0.138 40.937 40.800 -0.001 0.000 0.948 91 D HN 0.325 nan 8.370 nan 0.000 0.460 92 Q N -0.104 119.714 119.800 0.031 0.000 2.084 92 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 92 Q C 2.551 178.607 176.000 0.094 0.000 0.978 92 Q CA 0.860 56.709 55.803 0.076 0.000 0.844 92 Q CB -0.411 28.391 28.738 0.106 0.000 0.898 92 Q HN 0.341 nan 8.270 nan 0.000 0.426 93 V N 1.181 121.092 119.914 -0.006 0.000 2.295 93 V HA -0.223 3.897 4.120 0.001 0.000 0.246 93 V C 2.289 178.442 176.094 0.099 0.000 1.049 93 V CA 1.325 63.586 62.300 -0.065 0.000 1.024 93 V CB -0.421 31.241 31.823 -0.268 0.000 0.648 93 V HN 0.228 nan 8.190 nan 0.000 0.447 94 I N 0.170 120.792 120.570 0.088 0.000 2.270 94 I HA -0.036 4.135 4.170 0.001 0.000 0.239 94 I C 2.160 178.320 176.117 0.072 0.000 1.080 94 I CA 1.341 62.693 61.300 0.086 0.000 1.383 94 I CB -1.443 36.586 38.000 0.048 0.000 1.097 94 I HN 0.313 nan 8.210 nan 0.000 0.420 95 N N 0.590 119.324 118.700 0.057 0.000 2.333 95 N HA -0.027 4.713 4.740 0.001 0.000 0.178 95 N C 1.924 177.478 175.510 0.075 0.000 1.018 95 N CA 0.941 54.023 53.050 0.053 0.000 0.882 95 N CB 0.123 38.630 38.487 0.033 0.000 0.984 95 N HN 0.179 nan 8.380 nan 0.000 0.434 96 S N -0.093 115.662 115.700 0.091 0.000 2.456 96 S HA 0.233 4.703 4.470 0.001 0.000 0.224 96 S C 1.794 176.474 174.600 0.134 0.000 1.035 96 S CA 0.539 58.803 58.200 0.107 0.000 0.940 96 S CB 0.401 63.667 63.200 0.110 0.000 0.799 96 S HN 0.419 nan 8.310 nan 0.000 0.508 97 A N 1.477 124.396 122.820 0.165 0.000 1.944 97 A HA 0.638 4.958 4.320 0.001 0.000 0.209 97 A C 2.229 179.914 177.584 0.170 0.000 1.328 97 A CA 0.829 52.982 52.037 0.193 0.000 0.693 97 A CB -1.217 17.971 19.000 0.314 0.000 0.994 97 A HN 0.407 nan 8.150 nan 0.000 0.485 98 A N 0.238 123.155 122.820 0.162 0.000 1.902 98 A HA -0.131 4.189 4.320 0.001 0.000 0.217 98 A C 2.001 179.662 177.584 0.128 0.000 1.181 98 A CA 1.851 53.971 52.037 0.138 0.000 0.623 98 A CB -0.424 18.648 19.000 0.120 0.000 0.818 98 A HN 0.483 nan 8.150 nan 0.000 0.443 99 K N -0.937 119.534 120.400 0.117 0.000 2.426 99 K HA 0.042 4.362 4.320 0.001 0.000 0.193 99 K C 1.653 178.360 176.600 0.177 0.000 1.028 99 K CA 0.904 57.264 56.287 0.121 0.000 1.047 99 K CB -0.014 32.535 32.500 0.082 0.000 0.821 99 K HN 0.412 nan 8.250 nan 0.000 0.513 100 T N 0.521 115.177 114.554 0.170 0.000 2.777 100 T HA -0.163 4.187 4.350 0.001 0.000 0.266 100 T C 1.385 176.194 174.700 0.181 0.000 1.040 100 T CA 0.980 63.175 62.100 0.158 0.000 1.141 100 T CB -0.318 68.632 68.868 0.138 0.000 0.868 100 T HN 0.221 nan 8.240 nan 0.000 0.444 101 Y N 0.668 121.025 120.300 0.095 0.000 2.114 101 Y HA -0.256 4.295 4.550 0.000 0.000 0.282 101 Y C 2.223 178.179 175.900 0.093 0.000 1.165 101 Y CA 1.223 59.372 58.100 0.081 0.000 1.148 101 Y CB -0.593 37.915 38.460 0.080 0.000 0.972 101 Y HN 0.307 nan 8.280 nan 0.000 0.504 102 Y N -0.345 119.991 120.300 0.061 0.000 2.133 102 Y HA -0.282 4.268 4.550 0.001 0.000 0.287 102 Y C 2.450 178.321 175.900 -0.048 0.000 1.134 102 Y CA 2.135 60.227 58.100 -0.014 0.000 1.133 102 Y CB -0.462 38.020 38.460 0.037 0.000 0.987 102 Y HN 0.094 nan 8.280 nan 0.000 0.502 103 M N -0.421 119.277 119.600 0.163 0.000 2.149 103 M HA -0.218 4.262 4.480 0.001 0.000 0.261 103 M C 2.110 178.367 176.300 -0.072 0.000 1.064 103 M CA 2.124 57.454 55.300 0.050 0.000 1.102 103 M CB -0.564 32.094 32.600 0.097 0.000 1.369 103 M HN 0.452 nan 8.290 nan 0.000 0.408 104 S N -0.385 115.265 115.700 -0.084 0.000 2.603 104 S HA 0.184 4.654 4.470 0.001 0.000 0.220 104 S C 1.337 175.817 174.600 -0.200 0.000 0.967 104 S CA 0.292 58.426 58.200 -0.110 0.000 0.920 104 S CB -0.659 62.501 63.200 -0.068 0.000 0.773 104 S HN 0.683 nan 8.310 nan 0.000 0.529 105 G N 0.896 109.520 108.800 -0.294 0.000 2.323 105 G HA2 0.089 4.049 3.960 0.001 0.000 0.292 105 G HA3 0.089 4.049 3.960 0.001 0.000 0.292 105 G C 1.005 175.652 174.900 -0.420 0.000 1.040 105 G CA 0.246 45.135 45.100 -0.351 0.000 0.942 105 G HN 1.855 nan 8.290 nan 0.000 0.506 106 G N -2.054 106.305 108.800 -0.736 0.000 2.143 106 G HA2 -0.154 3.806 3.960 0.001 0.000 0.249 106 G HA3 -0.154 3.806 3.960 0.001 0.000 0.249 106 G C 1.071 175.673 174.900 -0.497 0.000 0.981 106 G CA 0.869 45.281 45.100 -1.146 0.000 0.665 106 G HN 1.587 nan 8.290 nan 0.000 0.528 107 L N -0.290 120.772 121.223 -0.269 0.000 2.209 107 L HA 0.486 4.827 4.340 0.001 0.000 0.207 107 L C 1.109 178.011 176.870 0.053 0.000 1.094 107 L CA 2.057 56.858 54.840 -0.064 0.000 0.790 107 L CB 0.236 42.261 42.059 -0.056 0.000 0.932 107 L HN 0.315 nan 8.230 nan 0.000 0.447 108 Q N 1.228 121.084 119.800 0.092 0.000 2.454 108 Q HA 0.406 4.747 4.340 0.001 0.000 0.255 108 Q C -2.659 173.535 176.000 0.322 0.000 1.034 108 Q CA -2.571 53.332 55.803 0.166 0.000 0.736 108 Q CB 1.412 30.212 28.738 0.102 0.000 1.210 108 Q HN 0.073 nan 8.270 nan 0.000 0.500 109 P HA 0.264 nan 4.420 nan 0.000 0.278 109 P C -0.897 176.450 177.300 0.079 0.000 1.258 109 P CA -0.527 62.660 63.100 0.144 0.000 0.811 109 P CB 1.454 33.139 31.700 -0.024 0.000 1.063 110 V N 2.067 122.001 119.914 0.033 0.000 2.380 110 V HA 0.218 4.339 4.120 0.001 0.000 0.268 110 V C -2.169 173.910 176.094 -0.026 0.000 1.008 110 V CA -1.495 60.822 62.300 0.028 0.000 0.823 110 V CB 1.316 33.183 31.823 0.073 0.000 1.053 110 V HN 0.494 nan 8.190 nan 0.000 0.446 111 P HA 0.311 nan 4.420 nan 0.000 0.231 111 P C -0.297 176.920 177.300 -0.138 0.000 1.811 111 P CA 0.220 63.269 63.100 -0.086 0.000 1.051 111 P CB 0.828 32.486 31.700 -0.071 0.000 1.951 112 I N 1.704 122.166 120.570 -0.181 0.000 2.493 112 I HA 0.382 4.553 4.170 0.001 0.000 0.298 112 I C -0.880 174.995 176.117 -0.404 0.000 0.998 112 I CA -1.199 59.892 61.300 -0.349 0.000 1.137 112 I CB 2.233 39.949 38.000 -0.473 0.000 1.310 112 I HN -0.180 nan 8.210 nan 0.000 0.445 113 V N 7.201 126.833 119.914 -0.471 0.000 2.448 113 V HA 0.412 4.532 4.120 0.001 0.000 0.295 113 V C -0.826 174.976 176.094 -0.486 0.000 1.025 113 V CA -0.449 61.641 62.300 -0.349 0.000 0.859 113 V CB 1.396 33.100 31.823 -0.198 0.000 0.988 113 V HN 0.428 nan 8.190 nan 0.000 0.431 114 F N 4.867 124.804 119.950 -0.022 0.000 2.427 114 F HA 0.801 5.328 4.527 0.001 0.000 0.346 114 F C 0.522 176.418 175.800 0.159 0.000 1.120 114 F CA -0.607 57.386 58.000 -0.011 0.000 1.033 114 F CB 1.422 40.507 39.000 0.142 0.000 1.126 114 F HN 0.532 nan 8.300 nan 0.000 0.462 115 R N 1.480 122.121 120.500 0.234 0.000 2.799 115 R HA 0.994 5.334 4.340 0.001 0.000 0.270 115 R C -0.719 175.727 176.300 0.244 0.000 1.010 115 R CA -1.313 54.982 56.100 0.325 0.000 0.916 115 R CB 2.245 32.647 30.300 0.170 0.000 1.228 115 R HN 0.889 nan 8.270 nan 0.000 0.469 116 G N 0.385 109.439 108.800 0.423 0.000 2.352 116 G HA2 0.216 4.176 3.960 0.001 0.000 0.302 116 G HA3 0.216 4.176 3.960 0.001 0.000 0.302 116 G C -3.224 171.951 174.900 0.458 0.000 1.370 116 G CA -1.076 44.216 45.100 0.321 0.000 0.918 116 G HN 0.478 nan 8.290 nan 0.000 0.610 117 P HA 0.237 nan 4.420 nan 0.000 0.279 117 P C -0.782 176.648 177.300 0.217 0.000 1.239 117 P CA -0.276 62.903 63.100 0.131 0.000 0.789 117 P CB 1.307 32.924 31.700 -0.139 0.000 0.933 118 N N 0.941 119.715 118.700 0.123 0.000 2.242 118 N HA 0.462 5.202 4.740 0.001 0.000 0.292 118 N C 0.051 175.573 175.510 0.020 0.000 1.125 118 N CA 0.181 53.322 53.050 0.152 0.000 0.783 118 N CB 2.087 40.631 38.487 0.095 0.000 1.558 118 N HN 0.648 nan 8.380 nan 0.000 0.472 119 G N 1.113 109.906 108.800 -0.012 0.000 2.553 119 G HA2 -0.042 3.918 3.960 0.001 0.000 0.242 119 G HA3 -0.042 3.918 3.960 0.001 0.000 0.242 119 G C -0.340 174.498 174.900 -0.102 0.000 1.277 119 G CA -0.085 44.944 45.100 -0.120 0.000 0.910 119 G HN 0.951 nan 8.290 nan 0.000 0.576 120 A N -0.727 122.028 122.820 -0.108 0.000 2.332 120 A HA 0.846 5.166 4.320 0.001 0.000 0.258 120 A C 0.898 178.456 177.584 -0.043 0.000 1.087 120 A CA 1.471 53.467 52.037 -0.068 0.000 0.802 120 A CB 1.228 20.190 19.000 -0.064 0.000 1.042 120 A HN 2.130 nan 8.150 nan 0.000 0.489 121 S N -1.165 114.529 115.700 -0.010 0.000 3.848 121 S HA 0.752 5.222 4.470 0.001 0.000 0.266 121 S C -0.595 174.018 174.600 0.020 0.000 1.050 121 S CA 0.241 58.441 58.200 0.000 0.000 1.322 121 S CB 0.856 64.072 63.200 0.027 0.000 1.264 121 S HN 1.831 nan 8.310 nan 0.000 0.751 122 A N -0.037 122.808 122.820 0.042 0.000 2.323 122 A HA 0.618 4.939 4.320 0.001 0.000 0.305 122 A C 0.621 178.243 177.584 0.063 0.000 1.275 122 A CA 0.086 52.145 52.037 0.037 0.000 0.804 122 A CB -0.184 18.837 19.000 0.034 0.000 1.152 122 A HN 1.929 nan 8.150 nan 0.000 0.487 123 G N 1.174 110.007 108.800 0.054 0.000 2.160 123 G HA2 -0.171 3.790 3.960 0.001 0.000 0.251 123 G HA3 -0.171 3.790 3.960 0.001 0.000 0.251 123 G C 0.795 175.861 174.900 0.276 0.000 1.008 123 G CA 0.964 46.135 45.100 0.118 0.000 0.724 123 G HN 2.049 nan 8.290 nan 0.000 0.514 124 V N -3.642 116.379 119.914 0.178 0.000 3.608 124 V HA 0.653 4.773 4.120 0.001 0.000 0.269 124 V C 1.548 177.730 176.094 0.146 0.000 1.245 124 V CA 0.899 63.279 62.300 0.135 0.000 1.138 124 V CB -0.514 31.385 31.823 0.127 0.000 0.841 124 V HN 2.489 nan 8.190 nan 0.000 0.451 125 A N 0.621 123.560 122.820 0.199 0.000 6.365 125 A HA 0.068 4.388 4.320 0.001 0.000 0.240 125 A C 1.499 179.200 177.584 0.196 0.000 2.238 125 A CA 1.038 53.194 52.037 0.198 0.000 0.699 125 A CB -1.993 17.105 19.000 0.163 0.000 0.959 125 A HN 1.873 nan 8.150 nan 0.000 0.362 126 A N -2.042 120.891 122.820 0.189 0.000 2.016 126 A HA 0.112 4.432 4.320 0.001 0.000 0.217 126 A C 1.769 179.471 177.584 0.198 0.000 1.162 126 A CA 1.938 54.088 52.037 0.188 0.000 0.662 126 A CB -0.416 18.686 19.000 0.170 0.000 0.812 126 A HN 0.749 nan 8.150 nan 0.000 0.450 127 Q N -1.408 118.542 119.800 0.250 0.000 2.451 127 Q HA -0.025 4.315 4.340 0.001 0.000 0.206 127 Q C 0.332 176.369 176.000 0.061 0.000 0.947 127 Q CA 0.733 56.653 55.803 0.195 0.000 0.937 127 Q CB 0.082 28.955 28.738 0.226 0.000 1.025 127 Q HN 0.859 nan 8.270 nan 0.000 0.511 128 H N -2.068 117.064 119.070 0.104 0.000 2.923 128 H HA 0.274 4.830 4.556 0.000 0.000 0.268 128 H C 0.523 175.858 175.328 0.012 0.000 1.148 128 H CA -0.089 56.000 56.048 0.069 0.000 1.146 128 H CB 1.110 30.946 29.762 0.123 0.000 1.607 128 H HN -0.044 nan 8.280 nan 0.000 0.566 129 S N -0.302 115.435 115.700 0.061 0.000 2.701 129 S HA 0.061 4.531 4.470 0.001 0.000 0.242 129 S C 0.556 175.038 174.600 -0.197 0.000 1.025 129 S CA -0.346 57.839 58.200 -0.025 0.000 1.016 129 S CB 0.715 63.917 63.200 0.005 0.000 0.977 129 S HN 0.390 nan 8.310 nan 0.000 0.546 130 Q N 1.526 121.167 119.800 -0.265 0.000 2.332 130 Q HA 0.253 4.593 4.340 0.001 0.000 0.263 130 Q C -0.538 175.084 176.000 -0.630 0.000 0.979 130 Q CA -0.082 55.311 55.803 -0.683 0.000 0.885 130 Q CB 0.662 28.905 28.738 -0.826 0.000 1.218 130 Q HN 0.421 nan 8.270 nan 0.000 0.405 131 C N 4.982 123.769 119.300 -0.855 0.000 2.330 131 C HA 0.446 4.906 4.460 0.001 0.000 0.344 131 C C 0.020 174.517 174.990 -0.822 0.000 1.273 131 C CA -0.525 58.163 59.018 -0.551 0.000 1.879 131 C CB -0.692 26.817 27.740 -0.385 0.000 2.376 131 C HN 0.983 nan 8.230 nan 0.000 0.534 132 F N 4.083 123.877 119.950 -0.260 0.000 2.654 132 F HA 0.301 4.829 4.527 0.000 0.000 0.303 132 F C 1.836 177.615 175.800 -0.036 0.000 1.099 132 F CA 0.427 58.297 58.000 -0.217 0.000 1.270 132 F CB -0.237 38.731 39.000 -0.054 0.000 1.024 132 F HN 0.775 nan 8.300 nan 0.000 0.548 133 A N 0.628 123.463 122.820 0.024 0.000 1.858 133 A HA -0.107 4.214 4.320 0.001 0.000 0.216 133 A C 2.480 180.104 177.584 0.067 0.000 1.190 133 A CA 2.034 54.080 52.037 0.015 0.000 0.617 133 A CB -1.064 17.852 19.000 -0.141 0.000 0.827 133 A HN 0.311 nan 8.150 nan 0.000 0.443 134 A N -1.724 121.133 122.820 0.062 0.000 1.902 134 A HA -0.131 4.190 4.320 0.001 0.000 0.217 134 A C 1.942 179.669 177.584 0.237 0.000 1.181 134 A CA 1.559 53.676 52.037 0.133 0.000 0.623 134 A CB -0.830 18.254 19.000 0.139 0.000 0.818 134 A HN 0.703 nan 8.150 nan 0.000 0.443 135 W N -0.840 120.424 121.300 -0.059 0.000 2.333 135 W HA -0.146 4.515 4.660 0.000 0.000 0.316 135 W C 2.234 178.691 176.519 -0.105 0.000 1.215 135 W CA 1.456 58.725 57.345 -0.126 0.000 1.278 135 W CB -1.400 27.942 29.460 -0.197 0.000 1.154 135 W HN 0.495 nan 8.180 nan 0.000 0.486 136 Y N -0.375 120.120 120.300 0.325 0.000 2.242 136 Y HA -0.033 4.517 4.550 0.001 0.000 0.291 136 Y C 2.652 178.629 175.900 0.129 0.000 1.137 136 Y CA 1.485 59.692 58.100 0.179 0.000 1.181 136 Y CB -1.349 37.170 38.460 0.098 0.000 0.989 136 Y HN -0.041 nan 8.280 nan 0.000 0.527 137 G N -1.336 107.614 108.800 0.249 0.000 2.462 137 G HA2 -0.353 3.608 3.960 0.001 0.000 0.220 137 G HA3 -0.353 3.608 3.960 0.001 0.000 0.220 137 G C 1.356 176.358 174.900 0.170 0.000 1.121 137 G CA 1.377 46.574 45.100 0.161 0.000 0.758 137 G HN 0.482 nan 8.290 nan 0.000 0.559 138 H N -0.629 118.480 119.070 0.066 0.000 2.524 138 H HA 0.108 4.665 4.556 0.001 0.000 0.282 138 H C 0.428 175.760 175.328 0.006 0.000 1.016 138 H CA -0.069 55.994 56.048 0.024 0.000 1.270 138 H CB -0.244 29.513 29.762 -0.009 0.000 1.394 138 H HN 0.209 nan 8.280 nan 0.000 0.568 139 C N 4.055 123.388 119.300 0.056 0.000 2.246 139 C HA 0.314 4.775 4.460 0.001 0.000 0.329 139 C C -2.161 172.817 174.990 -0.020 0.000 1.221 139 C CA -1.681 57.326 59.018 -0.018 0.000 1.697 139 C CB 0.598 28.383 27.740 0.075 0.000 2.312 139 C HN 0.400 nan 8.230 nan 0.000 0.509 140 P HA 0.267 nan 4.420 nan 0.000 0.266 140 P C 0.945 178.230 177.300 -0.024 0.000 1.195 140 P CA 1.469 64.527 63.100 -0.070 0.000 0.768 140 P CB 0.410 32.023 31.700 -0.144 0.000 0.838 141 G N 1.188 109.995 108.800 0.011 0.000 2.213 141 G HA2 -0.185 3.775 3.960 0.001 0.000 0.226 141 G HA3 -0.185 3.775 3.960 0.001 0.000 0.226 141 G C -0.186 174.759 174.900 0.074 0.000 0.992 141 G CA -0.380 44.755 45.100 0.058 0.000 0.632 141 G HN 0.462 nan 8.290 nan 0.000 0.511 142 L N 0.573 121.840 121.223 0.074 0.000 2.334 142 L HA 0.645 4.985 4.340 0.001 0.000 0.272 142 L C 0.242 177.151 176.870 0.066 0.000 1.020 142 L CA -0.954 53.942 54.840 0.094 0.000 0.812 142 L CB 1.657 43.797 42.059 0.135 0.000 1.264 142 L HN 0.022 nan 8.230 nan 0.000 0.439 143 K N 1.616 122.051 120.400 0.058 0.000 2.207 143 K HA 0.695 5.015 4.320 0.001 0.000 0.255 143 K C -1.443 175.180 176.600 0.039 0.000 0.941 143 K CA -0.760 55.550 56.287 0.038 0.000 0.825 143 K CB 2.688 35.197 32.500 0.016 0.000 1.119 143 K HN 0.188 nan 8.250 nan 0.000 0.430 144 V N 2.542 122.473 119.914 0.028 0.000 2.577 144 V HA 0.408 4.528 4.120 0.001 0.000 0.303 144 V C -0.442 175.648 176.094 -0.007 0.000 1.042 144 V CA -0.901 61.406 62.300 0.013 0.000 0.872 144 V CB 1.647 33.497 31.823 0.045 0.000 0.998 144 V HN 0.672 nan 8.190 nan 0.000 0.423 145 V N 1.301 121.207 119.914 -0.013 0.000 3.102 145 V HA 0.959 5.080 4.120 0.001 0.000 0.312 145 V C -0.354 175.744 176.094 0.008 0.000 1.135 145 V CA -0.667 61.632 62.300 -0.001 0.000 1.022 145 V CB 2.315 34.147 31.823 0.014 0.000 1.056 145 V HN 0.869 nan 8.190 nan 0.000 0.436 146 S N 3.174 118.901 115.700 0.046 0.000 2.397 146 S HA 0.512 4.982 4.470 0.001 0.000 0.190 146 S C -2.818 171.871 174.600 0.147 0.000 1.100 146 S CA -0.666 57.596 58.200 0.103 0.000 1.150 146 S CB 1.134 64.422 63.200 0.147 0.000 1.302 146 S HN 0.932 nan 8.310 nan 0.000 0.417 147 P HA 0.193 nan 4.420 nan 0.000 0.274 147 P C -0.051 177.365 177.300 0.192 0.000 1.231 147 P CA -0.325 62.859 63.100 0.139 0.000 0.790 147 P CB 0.765 32.529 31.700 0.107 0.000 0.951 148 W N 4.405 125.695 121.300 -0.017 0.000 3.008 148 W HA 0.027 4.687 4.660 0.000 0.000 0.273 148 W C 0.511 176.962 176.519 -0.113 0.000 1.012 148 W CA 1.164 58.477 57.345 -0.054 0.000 1.885 148 W CB -0.801 28.615 29.460 -0.073 0.000 1.150 148 W HN 0.378 nan 8.180 nan 0.000 0.564 149 N N -0.167 118.066 118.700 -0.777 0.000 2.643 149 N HA 0.162 4.902 4.740 0.001 0.000 0.305 149 N C 0.746 175.877 175.510 -0.633 0.000 1.283 149 N CA 0.390 52.526 53.050 -1.523 0.000 0.946 149 N CB 0.552 37.385 38.487 -2.757 0.000 1.149 149 N HN -0.008 nan 8.380 nan 0.000 0.600 150 S N -0.302 115.090 115.700 -0.513 0.000 2.368 150 S HA -0.119 4.351 4.470 0.001 0.000 0.225 150 S C 1.403 176.132 174.600 0.214 0.000 1.030 150 S CA 1.093 59.292 58.200 -0.002 0.000 0.999 150 S CB -0.430 62.840 63.200 0.116 0.000 0.844 150 S HN 0.632 nan 8.310 nan 0.000 0.459 151 E N 1.057 121.337 120.200 0.134 0.000 2.038 151 E HA -0.191 4.160 4.350 0.001 0.000 0.195 151 E C 1.720 178.464 176.600 0.240 0.000 1.000 151 E CA 1.362 57.840 56.400 0.131 0.000 0.803 151 E CB -0.246 29.442 29.700 -0.021 0.000 0.750 151 E HN 0.350 nan 8.360 nan 0.000 0.448 152 D N 0.407 120.860 120.400 0.088 0.000 2.126 152 D HA -0.220 4.421 4.640 0.001 0.000 0.190 152 D C 1.848 178.218 176.300 0.117 0.000 1.001 152 D CA 1.733 55.791 54.000 0.097 0.000 0.841 152 D CB -0.416 40.419 40.800 0.059 0.000 0.949 152 D HN 0.221 nan 8.370 nan 0.000 0.446 153 A N 0.393 123.276 122.820 0.105 0.000 1.898 153 A HA -0.191 4.129 4.320 0.001 0.000 0.216 153 A C 2.070 179.749 177.584 0.159 0.000 1.181 153 A CA 1.880 53.990 52.037 0.123 0.000 0.620 153 A CB -0.478 18.592 19.000 0.117 0.000 0.819 153 A HN 0.194 nan 8.150 nan 0.000 0.442 154 K N -0.691 119.855 120.400 0.243 0.000 2.026 154 K HA -0.094 4.226 4.320 0.001 0.000 0.208 154 K C 2.034 178.775 176.600 0.236 0.000 1.048 154 K CA 1.428 57.890 56.287 0.291 0.000 0.929 154 K CB -0.541 32.240 32.500 0.468 0.000 0.713 154 K HN 0.369 nan 8.250 nan 0.000 0.439 155 G N 0.993 109.944 108.800 0.252 0.000 2.408 155 G HA2 -0.181 3.779 3.960 0.001 0.000 0.217 155 G HA3 -0.181 3.779 3.960 0.001 0.000 0.217 155 G C 1.460 176.284 174.900 -0.126 0.000 1.150 155 G CA 0.576 45.569 45.100 -0.178 0.000 0.776 155 G HN 0.207 nan 8.290 nan 0.000 0.542 156 L N -0.407 120.806 121.223 -0.016 0.000 2.095 156 L HA 0.119 4.460 4.340 0.001 0.000 0.204 156 L C 2.590 179.460 176.870 -0.000 0.000 1.080 156 L CA 0.091 54.923 54.840 -0.013 0.000 0.759 156 L CB -0.263 41.810 42.059 0.023 0.000 0.914 156 L HN 0.141 nan 8.230 nan 0.000 0.439 157 I N 0.453 121.042 120.570 0.031 0.000 2.208 157 I HA -0.296 3.875 4.170 0.001 0.000 0.245 157 I C 2.385 178.501 176.117 -0.003 0.000 1.097 157 I CA 1.724 63.040 61.300 0.026 0.000 1.363 157 I CB -0.262 37.768 38.000 0.049 0.000 1.051 157 I HN 0.114 nan 8.210 nan 0.000 0.413 158 K N -0.302 120.096 120.400 -0.003 0.000 2.026 158 K HA -0.110 4.210 4.320 0.001 0.000 0.208 158 K C 2.160 178.728 176.600 -0.054 0.000 1.048 158 K CA 1.756 58.028 56.287 -0.024 0.000 0.929 158 K CB -0.380 32.112 32.500 -0.014 0.000 0.713 158 K HN 0.244 nan 8.250 nan 0.000 0.439 159 S N 1.011 116.666 115.700 -0.075 0.000 2.383 159 S HA -0.171 4.299 4.470 0.001 0.000 0.229 159 S C 2.141 176.707 174.600 -0.057 0.000 1.030 159 S CA 1.252 59.407 58.200 -0.075 0.000 1.002 159 S CB -0.287 62.860 63.200 -0.089 0.000 0.829 159 S HN 0.446 nan 8.310 nan 0.000 0.467 160 A N 1.570 124.362 122.820 -0.046 0.000 1.877 160 A HA -0.044 4.277 4.320 0.001 0.000 0.216 160 A C 2.078 179.623 177.584 -0.064 0.000 1.186 160 A CA 1.260 53.270 52.037 -0.044 0.000 0.620 160 A CB -0.734 18.250 19.000 -0.028 0.000 0.822 160 A HN 0.478 nan 8.150 nan 0.000 0.443 161 I N -0.853 119.678 120.570 -0.066 0.000 2.226 161 I HA -0.258 3.913 4.170 0.001 0.000 0.245 161 I C 2.650 178.723 176.117 -0.073 0.000 1.100 161 I CA 1.313 62.564 61.300 -0.080 0.000 1.374 161 I CB -0.305 37.651 38.000 -0.074 0.000 1.057 161 I HN 0.274 nan 8.210 nan 0.000 0.413 162 R N 0.233 120.697 120.500 -0.061 0.000 2.235 162 R HA -0.036 4.304 4.340 0.001 0.000 0.213 162 R C 0.755 177.019 176.300 -0.059 0.000 1.059 162 R CA 0.265 56.332 56.100 -0.056 0.000 0.997 162 R CB -0.348 29.922 30.300 -0.051 0.000 0.884 162 R HN 0.394 nan 8.270 nan 0.000 0.462 163 D N 0.841 121.203 120.400 -0.064 0.000 2.443 163 D HA -0.040 4.600 4.640 0.001 0.000 0.239 163 D C -0.186 176.067 176.300 -0.078 0.000 1.136 163 D CA 0.447 54.407 54.000 -0.067 0.000 0.879 163 D CB 0.588 41.352 40.800 -0.060 0.000 1.195 163 D HN 0.125 nan 8.370 nan 0.000 0.443 164 N N 2.123 120.769 118.700 -0.091 0.000 2.313 164 N HA 0.048 4.788 4.740 0.001 0.000 0.207 164 N C -0.514 174.921 175.510 -0.125 0.000 1.141 164 N CA -0.248 52.738 53.050 -0.107 0.000 0.830 164 N CB 0.364 38.778 38.487 -0.122 0.000 1.008 164 N HN 0.305 nan 8.380 nan 0.000 0.481 165 N N 0.262 118.902 118.700 -0.101 0.000 2.509 165 N HA 0.360 5.100 4.740 0.001 0.000 0.280 165 N C -2.956 172.534 175.510 -0.033 0.000 1.306 165 N CA -1.449 51.555 53.050 -0.077 0.000 0.782 165 N CB 1.489 39.930 38.487 -0.077 0.000 1.493 165 N HN -0.241 nan 8.380 nan 0.000 0.498 166 P HA 0.125 nan 4.420 nan 0.000 0.267 166 P C -0.759 176.584 177.300 0.073 0.000 1.209 166 P CA 0.100 63.240 63.100 0.067 0.000 0.763 166 P CB 0.583 32.396 31.700 0.188 0.000 0.816 167 V N 5.099 125.044 119.914 0.051 0.000 2.531 167 V HA 0.277 4.397 4.120 0.001 0.000 0.301 167 V C 0.011 176.169 176.094 0.107 0.000 1.034 167 V CA -0.735 61.595 62.300 0.051 0.000 0.865 167 V CB 2.372 34.196 31.823 0.002 0.000 0.995 167 V HN 0.169 nan 8.190 nan 0.000 0.424 168 V N 5.483 125.450 119.914 0.088 0.000 2.370 168 V HA 0.413 4.533 4.120 0.001 0.000 0.279 168 V C -0.167 175.936 176.094 0.014 0.000 1.029 168 V CA -0.443 61.894 62.300 0.061 0.000 0.870 168 V CB 1.802 33.509 31.823 -0.193 0.000 0.984 168 V HN 0.636 nan 8.190 nan 0.000 0.451 169 V N 7.048 127.026 119.914 0.106 0.000 2.304 169 V HA 0.378 4.498 4.120 0.001 0.000 0.278 169 V C -0.080 176.080 176.094 0.111 0.000 1.018 169 V CA -0.414 61.941 62.300 0.091 0.000 0.814 169 V CB 1.245 33.140 31.823 0.120 0.000 1.021 169 V HN 0.652 nan 8.190 nan 0.000 0.440 170 L N 5.353 126.553 121.223 -0.038 0.000 2.334 170 L HA 0.408 4.748 4.340 0.001 0.000 0.286 170 L C 0.789 177.702 176.870 0.072 0.000 1.108 170 L CA 0.016 54.799 54.840 -0.095 0.000 0.875 170 L CB 0.116 42.064 42.059 -0.186 0.000 1.246 170 L HN 0.641 nan 8.230 nan 0.000 0.439 171 E N 2.270 122.567 120.200 0.161 0.000 2.869 171 E HA 0.283 4.633 4.350 0.001 0.000 0.258 171 E C -0.405 176.181 176.600 -0.024 0.000 1.354 171 E CA -0.631 55.839 56.400 0.116 0.000 1.065 171 E CB 0.675 30.524 29.700 0.248 0.000 1.215 171 E HN 0.450 nan 8.360 nan 0.000 0.659 172 N N -0.198 118.364 118.700 -0.229 0.000 2.425 172 N HA -0.026 4.714 4.740 0.001 0.000 0.289 172 N C -0.043 175.034 175.510 -0.721 0.000 1.074 172 N CA -0.125 52.739 53.050 -0.311 0.000 0.905 172 N CB 1.233 39.641 38.487 -0.132 0.000 1.586 172 N HN 0.411 nan 8.380 nan 0.000 0.490 173 E N 3.482 123.279 120.200 -0.671 0.000 2.152 173 E HA -0.028 4.322 4.350 0.001 0.000 0.192 173 E C 0.992 177.330 176.600 -0.436 0.000 0.983 173 E CA 0.981 56.862 56.400 -0.864 0.000 0.818 173 E CB 0.154 29.504 29.700 -0.584 0.000 0.758 173 E HN 0.741 nan 8.360 nan 0.000 0.467 174 L N 0.181 121.259 121.223 -0.241 0.000 2.217 174 L HA -0.109 4.232 4.340 0.001 0.000 0.211 174 L C 2.488 179.324 176.870 -0.058 0.000 1.107 174 L CA 0.477 55.262 54.840 -0.092 0.000 0.783 174 L CB -0.262 41.776 42.059 -0.035 0.000 0.919 174 L HN 0.133 nan 8.230 nan 0.000 0.442 175 M N -1.619 117.920 119.600 -0.101 0.000 2.419 175 M HA -0.100 4.380 4.480 0.001 0.000 0.264 175 M C 2.142 178.499 176.300 0.094 0.000 1.082 175 M CA 1.133 56.438 55.300 0.009 0.000 1.119 175 M CB -0.884 31.730 32.600 0.024 0.000 1.398 175 M HN 0.125 nan 8.290 nan 0.000 0.453 176 Y N 0.749 121.061 120.300 0.019 0.000 2.102 176 Y HA -0.165 4.386 4.550 0.000 0.000 0.280 176 Y C 2.526 178.433 175.900 0.013 0.000 1.178 176 Y CA 1.517 59.629 58.100 0.021 0.000 1.146 176 Y CB -1.585 36.890 38.460 0.025 0.000 0.968 176 Y HN 0.292 nan 8.280 nan 0.000 0.504 177 G N -0.897 108.006 108.800 0.171 0.000 2.985 177 G HA2 0.215 4.175 3.960 0.001 0.000 0.209 177 G HA3 0.215 4.175 3.960 0.001 0.000 0.209 177 G C -0.077 174.821 174.900 -0.004 0.000 1.165 177 G CA -0.040 45.104 45.100 0.073 0.000 0.776 177 G HN 0.079 nan 8.290 nan 0.000 0.541 178 V N 3.071 122.971 119.914 -0.024 0.000 2.455 178 V HA 0.243 4.363 4.120 0.001 0.000 0.273 178 V C -1.802 174.131 176.094 -0.268 0.000 1.045 178 V CA -1.767 60.424 62.300 -0.182 0.000 0.976 178 V CB 1.386 33.069 31.823 -0.234 0.000 0.993 178 V HN 0.101 nan 8.190 nan 0.000 0.475 179 P HA 0.473 nan 4.420 nan 0.000 0.284 179 P C -1.166 175.863 177.300 -0.452 0.000 1.253 179 P CA -0.286 62.663 63.100 -0.252 0.000 0.800 179 P CB 0.829 32.429 31.700 -0.167 0.000 0.961 180 F N -0.411 119.483 119.950 -0.093 0.000 2.576 180 F HA 0.292 4.819 4.527 0.000 0.000 0.313 180 F C 0.822 176.621 175.800 -0.000 0.000 1.078 180 F CA -1.094 56.863 58.000 -0.071 0.000 0.921 180 F CB 1.695 40.621 39.000 -0.124 0.000 1.232 180 F HN 0.209 nan 8.300 nan 0.000 0.459 181 E N 1.735 122.061 120.200 0.210 0.000 2.529 181 E HA -0.003 4.348 4.350 0.001 0.000 0.259 181 E C -1.544 175.201 176.600 0.241 0.000 0.966 181 E CA 0.625 57.128 56.400 0.171 0.000 0.937 181 E CB 0.147 29.917 29.700 0.116 0.000 0.923 181 E HN 0.361 nan 8.360 nan 0.000 0.468 182 F N 7.491 127.431 119.950 -0.016 0.000 2.434 182 F HA 0.374 4.901 4.527 0.001 0.000 0.367 182 F C -2.099 173.645 175.800 -0.093 0.000 1.093 182 F CA -2.740 55.220 58.000 -0.066 0.000 1.085 182 F CB 1.017 39.982 39.000 -0.057 0.000 1.322 182 F HN 0.399 nan 8.300 nan 0.000 0.452 183 P HA 0.019 nan 4.420 nan 0.000 0.267 183 P C -2.303 174.785 177.300 -0.353 0.000 1.201 183 P CA -0.786 62.146 63.100 -0.279 0.000 0.775 183 P CB 0.484 31.996 31.700 -0.313 0.000 0.854 184 P HA -0.138 nan 4.420 nan 0.000 0.221 184 P C 1.399 178.568 177.300 -0.219 0.000 1.150 184 P CA 1.309 64.308 63.100 -0.167 0.000 0.800 184 P CB -0.050 31.599 31.700 -0.086 0.000 0.787 185 E N 0.899 120.946 120.200 -0.254 0.000 2.110 185 E HA -0.163 4.187 4.350 0.001 0.000 0.193 185 E C 1.901 178.180 176.600 -0.534 0.000 0.988 185 E CA 1.347 57.604 56.400 -0.239 0.000 0.804 185 E CB -0.781 28.842 29.700 -0.129 0.000 0.745 185 E HN 0.109 nan 8.360 nan 0.000 0.458 186 A N 1.005 123.190 122.820 -1.060 0.000 2.014 186 A HA -0.137 4.183 4.320 0.001 0.000 0.218 186 A C 2.075 179.153 177.584 -0.843 0.000 1.163 186 A CA 1.176 52.183 52.037 -1.718 0.000 0.652 186 A CB -0.348 17.367 19.000 -2.143 0.000 0.808 186 A HN 0.334 nan 8.150 nan 0.000 0.449 187 Q N 0.161 119.654 119.800 -0.511 0.000 2.291 187 Q HA -0.031 4.309 4.340 0.001 0.000 0.205 187 Q C 1.134 177.133 176.000 -0.002 0.000 0.970 187 Q CA 0.674 56.437 55.803 -0.067 0.000 0.876 187 Q CB -0.151 28.588 28.738 0.002 0.000 0.935 187 Q HN 0.554 nan 8.270 nan 0.000 0.455 188 S N 0.453 116.132 115.700 -0.034 0.000 2.560 188 S HA -0.008 4.462 4.470 0.001 0.000 0.284 188 S C 0.802 175.466 174.600 0.107 0.000 1.327 188 S CA -0.296 57.932 58.200 0.046 0.000 1.055 188 S CB 0.695 63.928 63.200 0.055 0.000 0.868 188 S HN 0.171 nan 8.310 nan 0.000 0.506 189 K N 2.266 122.719 120.400 0.088 0.000 2.515 189 K HA -0.019 4.301 4.320 0.001 0.000 0.196 189 K C 0.107 176.759 176.600 0.087 0.000 1.038 189 K CA 0.783 57.124 56.287 0.091 0.000 0.967 189 K CB -0.038 32.502 32.500 0.067 0.000 0.780 189 K HN 0.555 nan 8.250 nan 0.000 0.483 190 D N 0.181 120.635 120.400 0.091 0.000 2.369 190 D HA -0.005 4.635 4.640 0.001 0.000 0.211 190 D C -0.251 176.105 176.300 0.094 0.000 1.077 190 D CA -0.129 53.912 54.000 0.068 0.000 0.842 190 D CB -0.052 40.778 40.800 0.049 0.000 0.947 190 D HN 0.025 nan 8.370 nan 0.000 0.509 191 F N 2.015 121.955 119.950 -0.017 0.000 2.533 191 F HA 0.184 4.711 4.527 0.000 0.000 0.378 191 F C -0.537 175.251 175.800 -0.019 0.000 1.070 191 F CA -0.253 57.728 58.000 -0.032 0.000 1.172 191 F CB 0.229 39.193 39.000 -0.060 0.000 1.085 191 F HN -0.276 nan 8.300 nan 0.000 0.552 192 L N 7.695 128.519 121.223 -0.665 0.000 2.401 192 L HA 0.500 4.841 4.340 0.001 0.000 0.266 192 L C -0.626 175.827 176.870 -0.695 0.000 0.991 192 L CA -1.054 53.455 54.840 -0.552 0.000 0.818 192 L CB 1.946 43.852 42.059 -0.255 0.000 1.321 192 L HN 0.466 nan 8.230 nan 0.000 0.413 193 I N 5.288 125.546 120.570 -0.519 0.000 2.339 193 I HA 0.324 4.495 4.170 0.001 0.000 0.290 193 I C -1.932 174.084 176.117 -0.168 0.000 0.994 193 I CA -1.743 59.368 61.300 -0.315 0.000 1.191 193 I CB 1.954 39.824 38.000 -0.218 0.000 1.343 193 I HN 0.379 nan 8.210 nan 0.000 0.458 194 P HA 0.118 nan 4.420 nan 0.000 0.267 194 P C -0.285 176.982 177.300 -0.054 0.000 1.205 194 P CA 0.178 63.232 63.100 -0.077 0.000 0.765 194 P CB 0.541 32.207 31.700 -0.057 0.000 0.828 195 I N 1.852 122.395 120.570 -0.045 0.000 2.588 195 I HA 0.203 4.373 4.170 0.001 0.000 0.283 195 I C 1.623 177.728 176.117 -0.020 0.000 1.119 195 I CA 0.918 62.201 61.300 -0.029 0.000 1.419 195 I CB -0.101 37.883 38.000 -0.026 0.000 1.394 195 I HN 0.717 nan 8.210 nan 0.000 0.562 196 G N 4.229 113.022 108.800 -0.012 0.000 2.159 196 G HA2 -0.183 3.778 3.960 0.001 0.000 0.227 196 G HA3 -0.183 3.778 3.960 0.001 0.000 0.227 196 G C 0.033 174.929 174.900 -0.006 0.000 0.986 196 G CA -0.511 44.585 45.100 -0.007 0.000 0.651 196 G HN 0.482 nan 8.290 nan 0.000 0.523 197 K N 0.650 121.046 120.400 -0.006 0.000 2.502 197 K HA 0.734 5.054 4.320 0.001 0.000 0.254 197 K C 0.372 176.976 176.600 0.006 0.000 0.947 197 K CA 0.143 56.428 56.287 -0.003 0.000 0.834 197 K CB 1.829 34.324 32.500 -0.009 0.000 1.112 197 K HN 0.568 nan 8.250 nan 0.000 0.427 198 A N 2.963 125.788 122.820 0.009 0.000 2.332 198 A HA 0.336 4.657 4.320 0.001 0.000 0.258 198 A C -0.113 177.483 177.584 0.020 0.000 1.087 198 A CA -0.193 51.854 52.037 0.017 0.000 0.802 198 A CB 0.444 19.452 19.000 0.013 0.000 1.042 198 A HN 0.657 nan 8.150 nan 0.000 0.489 199 K N 1.527 121.945 120.400 0.030 0.000 2.345 199 K HA 0.553 4.873 4.320 0.001 0.000 0.255 199 K C -1.329 175.286 176.600 0.025 0.000 0.934 199 K CA -0.497 55.810 56.287 0.034 0.000 0.801 199 K CB 0.967 33.502 32.500 0.058 0.000 1.137 199 K HN 0.614 nan 8.250 nan 0.000 0.424 200 I N 4.963 125.544 120.570 0.018 0.000 2.421 200 I HA -0.006 4.164 4.170 0.001 0.000 0.291 200 I C 1.089 177.218 176.117 0.020 0.000 1.089 200 I CA -0.116 61.190 61.300 0.009 0.000 1.354 200 I CB 0.939 38.941 38.000 0.003 0.000 1.413 200 I HN 0.705 nan 8.210 nan 0.000 0.513 201 E N 5.644 125.850 120.200 0.010 0.000 2.299 201 E HA 0.062 4.412 4.350 0.001 0.000 0.193 201 E C 0.618 177.234 176.600 0.026 0.000 0.998 201 E CA 0.523 56.942 56.400 0.031 0.000 0.851 201 E CB 0.389 30.081 29.700 -0.014 0.000 0.795 201 E HN 0.503 nan 8.360 nan 0.000 0.492 202 R N 0.885 121.387 120.500 0.004 0.000 2.508 202 R HA 0.111 4.451 4.340 0.001 0.000 0.283 202 R C -0.852 175.445 176.300 -0.004 0.000 1.120 202 R CA -0.372 55.731 56.100 0.006 0.000 0.958 202 R CB 1.284 31.583 30.300 -0.001 0.000 1.215 202 R HN -0.119 nan 8.270 nan 0.000 0.427 203 Q N 1.410 121.208 119.800 -0.003 0.000 2.327 203 Q HA 0.436 4.776 4.340 0.001 0.000 0.254 203 Q C -0.065 175.920 176.000 -0.025 0.000 0.952 203 Q CA 0.249 56.043 55.803 -0.014 0.000 0.884 203 Q CB 1.917 30.648 28.738 -0.013 0.000 1.224 203 Q HN 0.888 nan 8.270 nan 0.000 0.422 204 G N -0.488 108.289 108.800 -0.039 0.000 2.606 204 G HA2 0.380 4.341 3.960 0.001 0.000 0.300 204 G HA3 0.380 4.341 3.960 0.001 0.000 0.300 204 G C -0.092 174.747 174.900 -0.102 0.000 1.360 204 G CA -0.004 45.053 45.100 -0.071 0.000 0.783 204 G HN 0.498 nan 8.290 nan 0.000 0.484 205 T N -3.918 110.511 114.554 -0.208 0.000 2.975 205 T HA 0.235 4.585 4.350 0.001 0.000 0.261 205 T C 1.195 175.779 174.700 -0.193 0.000 0.984 205 T CA 0.538 62.500 62.100 -0.231 0.000 0.911 205 T CB 0.073 68.742 68.868 -0.332 0.000 1.127 205 T HN 0.481 nan 8.240 nan 0.000 0.514 206 H N 0.287 119.370 119.070 0.022 0.000 2.516 206 H HA 0.634 5.191 4.556 0.001 0.000 0.284 206 H C 0.251 175.594 175.328 0.026 0.000 0.999 206 H CA 0.087 56.143 56.048 0.013 0.000 1.303 206 H CB 1.001 30.740 29.762 -0.038 0.000 1.452 206 H HN 0.306 nan 8.280 nan 0.000 0.530 207 I N 0.243 120.887 120.570 0.123 0.000 2.785 207 I HA 0.182 4.352 4.170 0.001 0.000 0.293 207 I C -1.339 174.819 176.117 0.067 0.000 1.446 207 I CA -0.536 60.826 61.300 0.104 0.000 1.028 207 I CB 2.201 40.224 38.000 0.039 0.000 1.349 207 I HN -0.141 nan 8.210 nan 0.000 0.438 208 T N 5.969 120.567 114.554 0.074 0.000 2.767 208 T HA 0.561 4.911 4.350 0.001 0.000 0.288 208 T C -0.766 173.954 174.700 0.034 0.000 0.963 208 T CA -0.376 61.748 62.100 0.041 0.000 1.019 208 T CB 1.335 70.225 68.868 0.037 0.000 0.923 208 T HN 0.284 nan 8.240 nan 0.000 0.468 209 V N 4.383 124.305 119.914 0.013 0.000 2.409 209 V HA 0.423 4.544 4.120 0.001 0.000 0.290 209 V C -0.262 175.825 176.094 -0.011 0.000 1.017 209 V CA -0.806 61.496 62.300 0.003 0.000 0.841 209 V CB 1.587 33.405 31.823 -0.007 0.000 1.003 209 V HN 0.693 nan 8.190 nan 0.000 0.426 210 V N 3.678 123.592 119.914 -0.000 0.000 2.513 210 V HA 0.828 4.949 4.120 0.001 0.000 0.299 210 V C 0.121 176.214 176.094 -0.002 0.000 1.035 210 V CA -0.012 62.288 62.300 -0.001 0.000 0.889 210 V CB 1.833 33.668 31.823 0.019 0.000 0.988 210 V HN 0.911 nan 8.190 nan 0.000 0.440 211 S N 2.160 117.852 115.700 -0.014 0.000 2.688 211 S HA 0.781 5.251 4.470 0.001 0.000 0.275 211 S C -1.526 173.102 174.600 0.047 0.000 1.175 211 S CA -0.552 57.640 58.200 -0.013 0.000 0.818 211 S CB 1.844 64.982 63.200 -0.102 0.000 1.157 211 S HN 1.180 nan 8.310 nan 0.000 0.482 212 H N -0.546 118.493 119.070 -0.051 0.000 2.961 212 H HA 0.838 5.394 4.556 0.000 0.000 0.371 212 H C -0.030 175.291 175.328 -0.012 0.000 1.190 212 H CA 0.115 56.149 56.048 -0.023 0.000 1.138 212 H CB 1.082 30.843 29.762 -0.001 0.000 1.816 212 H HN 0.835 nan 8.280 nan 0.000 0.551 213 S N 0.411 116.141 115.700 0.050 0.000 3.426 213 S HA -0.349 4.121 4.470 0.001 0.000 0.630 213 S C 1.775 176.406 174.600 0.051 0.000 2.670 213 S CA 1.191 59.432 58.200 0.068 0.000 3.374 213 S CB -1.036 62.153 63.200 -0.019 0.000 0.296 213 S HN 1.112 nan 8.310 nan 0.000 1.445 214 R N 1.882 122.414 120.500 0.053 0.000 2.113 214 R HA -0.107 4.233 4.340 0.001 0.000 0.244 214 R C -0.954 175.280 176.300 -0.110 0.000 1.142 214 R CA 2.528 58.678 56.100 0.082 0.000 0.953 214 R CB -1.334 28.986 30.300 0.032 0.000 0.860 214 R HN 0.499 nan 8.270 nan 0.000 0.438 215 P HA -0.120 nan 4.420 nan 0.000 0.221 215 P C 1.162 178.313 177.300 -0.249 0.000 1.145 215 P CA 0.909 63.965 63.100 -0.074 0.000 0.795 215 P CB 0.048 31.706 31.700 -0.070 0.000 0.775 216 V N 0.078 119.724 119.914 -0.446 0.000 2.324 216 V HA -0.260 3.861 4.120 0.001 0.000 0.250 216 V C 2.587 178.150 176.094 -0.884 0.000 1.060 216 V CA 2.568 64.433 62.300 -0.725 0.000 1.042 216 V CB -1.874 29.288 31.823 -1.102 0.000 0.650 216 V HN 0.201 nan 8.190 nan 0.000 0.450 217 G N -1.306 106.934 108.800 -0.935 0.000 2.422 217 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 217 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 217 G C 1.277 176.055 174.900 -0.204 0.000 1.146 217 G CA 1.104 46.007 45.100 -0.330 0.000 0.769 217 G HN 0.669 nan 8.290 nan 0.000 0.547 218 H N -0.870 118.153 119.070 -0.078 0.000 2.423 218 H HA -0.032 4.524 4.556 0.001 0.000 0.297 218 H C 2.652 177.938 175.328 -0.071 0.000 1.075 218 H CA 0.960 56.979 56.048 -0.048 0.000 1.342 218 H CB -0.067 29.669 29.762 -0.043 0.000 1.395 218 H HN 0.366 nan 8.280 nan 0.000 0.530 219 C N 0.410 119.695 119.300 -0.024 0.000 2.425 219 C HA -0.112 4.348 4.460 0.001 0.000 0.277 219 C C 2.648 177.604 174.990 -0.058 0.000 1.280 219 C CA 0.702 59.688 59.018 -0.054 0.000 1.744 219 C CB -0.896 26.775 27.740 -0.114 0.000 1.989 219 C HN 0.497 nan 8.230 nan 0.000 0.491 220 L N 0.346 121.508 121.223 -0.102 0.000 2.109 220 L HA -0.122 4.218 4.340 0.001 0.000 0.207 220 L C 2.641 179.518 176.870 0.012 0.000 1.086 220 L CA 1.428 56.237 54.840 -0.051 0.000 0.760 220 L CB -0.664 41.360 42.059 -0.058 0.000 0.910 220 L HN 0.403 nan 8.230 nan 0.000 0.437 221 E N 0.190 120.412 120.200 0.038 0.000 2.058 221 E HA -0.252 4.098 4.350 0.001 0.000 0.194 221 E C 2.325 178.953 176.600 0.047 0.000 0.997 221 E CA 1.205 57.642 56.400 0.062 0.000 0.801 221 E CB -0.190 29.572 29.700 0.102 0.000 0.746 221 E HN 0.497 nan 8.360 nan 0.000 0.450 222 A N 1.508 124.353 122.820 0.041 0.000 1.892 222 A HA -0.224 4.097 4.320 0.001 0.000 0.218 222 A C 2.396 179.992 177.584 0.020 0.000 1.188 222 A CA 2.055 54.109 52.037 0.029 0.000 0.631 222 A CB -0.771 18.243 19.000 0.024 0.000 0.822 222 A HN 0.323 nan 8.150 nan 0.000 0.447 223 A N -0.521 122.307 122.820 0.014 0.000 1.969 223 A HA 0.218 4.539 4.320 0.001 0.000 0.218 223 A C 2.462 180.059 177.584 0.021 0.000 1.169 223 A CA 1.918 53.964 52.037 0.014 0.000 0.635 223 A CB -0.881 18.122 19.000 0.005 0.000 0.810 223 A HN 1.063 nan 8.150 nan 0.000 0.445 224 A N -0.509 122.327 122.820 0.026 0.000 1.898 224 A HA 0.016 4.336 4.320 0.001 0.000 0.216 224 A C 2.220 179.820 177.584 0.026 0.000 1.181 224 A CA 1.727 53.781 52.037 0.030 0.000 0.620 224 A CB -0.877 18.145 19.000 0.037 0.000 0.819 224 A HN 0.352 nan 8.150 nan 0.000 0.442 225 V N 0.085 120.014 119.914 0.025 0.000 2.295 225 V HA -0.252 3.868 4.120 0.001 0.000 0.246 225 V C 2.562 178.666 176.094 0.016 0.000 1.049 225 V CA 1.982 64.294 62.300 0.021 0.000 1.024 225 V CB -0.758 31.078 31.823 0.021 0.000 0.648 225 V HN 0.569 nan 8.190 nan 0.000 0.447 226 L N 0.823 122.055 121.223 0.015 0.000 2.131 226 L HA -0.154 4.186 4.340 0.001 0.000 0.210 226 L C 2.595 179.477 176.870 0.019 0.000 1.092 226 L CA 1.831 56.677 54.840 0.011 0.000 0.759 226 L CB -0.608 41.457 42.059 0.009 0.000 0.903 226 L HN 0.560 nan 8.230 nan 0.000 0.435 227 S N -0.842 114.873 115.700 0.026 0.000 2.522 227 S HA -0.106 4.364 4.470 0.001 0.000 0.227 227 S C 1.774 176.390 174.600 0.026 0.000 0.986 227 S CA 0.378 58.599 58.200 0.034 0.000 0.929 227 S CB -0.165 63.055 63.200 0.033 0.000 0.769 227 S HN 0.359 nan 8.310 nan 0.000 0.529 228 K N 1.032 121.443 120.400 0.019 0.000 2.362 228 K HA 0.028 4.348 4.320 0.001 0.000 0.200 228 K C 1.252 177.857 176.600 0.008 0.000 1.046 228 K CA 1.241 57.536 56.287 0.014 0.000 0.952 228 K CB -0.034 32.474 32.500 0.012 0.000 0.753 228 K HN 0.615 nan 8.250 nan 0.000 0.466 229 E N -0.528 119.675 120.200 0.005 0.000 2.501 229 E HA 0.118 4.469 4.350 0.001 0.000 0.200 229 E C 0.398 176.992 176.600 -0.010 0.000 1.016 229 E CA 0.095 56.491 56.400 -0.008 0.000 0.921 229 E CB 0.979 30.668 29.700 -0.018 0.000 1.034 229 E HN 0.359 nan 8.360 nan 0.000 0.468 230 G N 1.061 109.868 108.800 0.012 0.000 2.132 230 G HA2 -0.253 3.708 3.960 0.001 0.000 0.234 230 G HA3 -0.253 3.708 3.960 0.001 0.000 0.234 230 G C 0.127 175.062 174.900 0.057 0.000 0.989 230 G CA -0.003 45.116 45.100 0.030 0.000 0.676 230 G HN 0.177 nan 8.290 nan 0.000 0.522 231 V N 1.292 121.240 119.914 0.057 0.000 2.370 231 V HA 0.523 4.643 4.120 0.001 0.000 0.283 231 V C -0.295 175.922 176.094 0.205 0.000 1.023 231 V CA -0.906 61.465 62.300 0.117 0.000 0.857 231 V CB 1.747 33.567 31.823 -0.005 0.000 0.985 231 V HN 0.269 nan 8.190 nan 0.000 0.443 232 E N 3.277 123.704 120.200 0.379 0.000 2.073 232 E HA 0.309 4.660 4.350 0.001 0.000 0.269 232 E C -0.843 175.775 176.600 0.029 0.000 0.917 232 E CA -0.243 56.204 56.400 0.078 0.000 0.757 232 E CB 1.555 31.200 29.700 -0.091 0.000 1.111 232 E HN 0.619 nan 8.360 nan 0.000 0.410 233 C N 2.331 121.646 119.300 0.026 0.000 2.388 233 C HA 0.242 4.703 4.460 0.001 0.000 0.362 233 C C 0.946 175.933 174.990 -0.004 0.000 1.266 233 C CA -0.659 58.369 59.018 0.016 0.000 2.028 233 C CB -0.053 27.694 27.740 0.011 0.000 2.440 233 C HN 0.682 nan 8.230 nan 0.000 0.547 234 E N 1.988 122.186 120.200 -0.005 0.000 2.089 234 E HA 0.424 4.774 4.350 0.001 0.000 0.284 234 E C -1.007 175.585 176.600 -0.014 0.000 1.023 234 E CA -0.173 56.219 56.400 -0.012 0.000 0.819 234 E CB 0.579 30.272 29.700 -0.011 0.000 1.076 234 E HN 0.556 nan 8.360 nan 0.000 0.396 235 V N 6.752 126.651 119.914 -0.025 0.000 2.394 235 V HA 0.349 4.469 4.120 0.001 0.000 0.282 235 V C 0.142 176.208 176.094 -0.047 0.000 1.031 235 V CA -0.553 61.719 62.300 -0.046 0.000 0.881 235 V CB 1.178 32.954 31.823 -0.078 0.000 0.982 235 V HN 0.670 nan 8.190 nan 0.000 0.451 236 I N 4.414 124.957 120.570 -0.045 0.000 2.389 236 I HA 0.368 4.538 4.170 0.001 0.000 0.288 236 I C 0.122 176.215 176.117 -0.041 0.000 0.999 236 I CA -0.279 61.004 61.300 -0.030 0.000 1.129 236 I CB 1.516 39.509 38.000 -0.011 0.000 1.288 236 I HN 0.657 nan 8.210 nan 0.000 0.444 237 N N 6.486 125.168 118.700 -0.030 0.000 2.462 237 N HA 0.250 4.991 4.740 0.001 0.000 0.242 237 N C 0.999 176.527 175.510 0.031 0.000 1.010 237 N CA -0.476 52.565 53.050 -0.016 0.000 0.939 237 N CB 0.846 39.346 38.487 0.022 0.000 1.127 237 N HN 0.650 nan 8.380 nan 0.000 0.509 238 M N 2.471 122.098 119.600 0.045 0.000 2.108 238 M HA -0.265 4.215 4.480 0.001 0.000 0.257 238 M C 1.351 177.680 176.300 0.047 0.000 1.071 238 M CA 1.740 57.067 55.300 0.046 0.000 1.093 238 M CB -0.241 32.392 32.600 0.054 0.000 1.345 238 M HN 0.690 nan 8.290 nan 0.000 0.403 239 R N -2.394 118.150 120.500 0.074 0.000 1.384 239 R HA -0.177 4.163 4.340 0.001 0.000 0.053 239 R C 0.107 176.430 176.300 0.039 0.000 0.951 239 R CA 1.899 58.040 56.100 0.068 0.000 1.970 239 R CB -2.029 28.303 30.300 0.053 0.000 0.294 239 R HN 0.326 nan 8.270 nan 0.000 0.723 240 T N 1.071 115.635 114.554 0.017 0.000 2.771 240 T HA 0.423 4.773 4.350 0.001 0.000 0.281 240 T C 1.114 175.800 174.700 -0.023 0.000 0.982 240 T CA -0.642 61.457 62.100 -0.002 0.000 0.978 240 T CB 1.696 70.563 68.868 -0.001 0.000 0.930 240 T HN 0.112 nan 8.240 nan 0.000 0.447 241 I N 1.655 122.196 120.570 -0.048 0.000 2.400 241 I HA 0.178 4.348 4.170 0.001 0.000 0.248 241 I C 1.191 177.298 176.117 -0.017 0.000 1.109 241 I CA 1.061 62.320 61.300 -0.069 0.000 1.425 241 I CB -0.256 37.675 38.000 -0.115 0.000 1.094 241 I HN 0.471 nan 8.210 nan 0.000 0.425 242 R N 2.252 122.753 120.500 0.001 0.000 2.515 242 R HA 0.333 4.673 4.340 0.001 0.000 0.291 242 R C -2.892 173.416 176.300 0.013 0.000 1.046 242 R CA -1.473 54.636 56.100 0.016 0.000 0.914 242 R CB 2.612 32.935 30.300 0.038 0.000 1.191 242 R HN -0.171 nan 8.270 nan 0.000 0.435 243 P HA 0.131 nan 4.420 nan 0.000 0.287 243 P C -0.151 177.151 177.300 0.003 0.000 1.307 243 P CA -0.342 62.762 63.100 0.007 0.000 0.777 243 P CB 0.903 32.606 31.700 0.005 0.000 0.883 244 M N 1.130 120.732 119.600 0.004 0.000 2.248 244 M HA 0.222 4.702 4.480 0.001 0.000 0.337 244 M C 0.143 176.445 176.300 0.003 0.000 1.121 244 M CA 0.402 55.704 55.300 0.002 0.000 1.155 244 M CB 0.074 32.676 32.600 0.003 0.000 1.514 244 M HN 0.031 nan 8.290 nan 0.000 0.452 245 D N 3.419 123.821 120.400 0.003 0.000 2.551 245 D HA 0.130 4.771 4.640 0.001 0.000 0.223 245 D C 0.542 176.843 176.300 0.002 0.000 1.144 245 D CA -0.101 53.901 54.000 0.002 0.000 1.025 245 D CB 0.333 41.134 40.800 0.002 0.000 1.085 245 D HN 0.740 nan 8.370 nan 0.000 0.506 246 M N 1.791 121.393 119.600 0.003 0.000 2.229 246 M HA -0.096 4.385 4.480 0.001 0.000 0.264 246 M C 1.796 178.094 176.300 -0.003 0.000 1.063 246 M CA 1.309 56.611 55.300 0.004 0.000 1.114 246 M CB -0.278 32.326 32.600 0.007 0.000 1.387 246 M HN 0.482 nan 8.290 nan 0.000 0.420 247 E N -1.390 118.806 120.200 -0.007 0.000 2.085 247 E HA -0.221 4.129 4.350 0.001 0.000 0.194 247 E C 1.476 178.062 176.600 -0.022 0.000 0.994 247 E CA 1.990 58.381 56.400 -0.016 0.000 0.801 247 E CB -0.197 29.495 29.700 -0.013 0.000 0.743 247 E HN 0.468 nan 8.360 nan 0.000 0.453 248 T N 1.087 115.632 114.554 -0.015 0.000 2.777 248 T HA -0.094 4.256 4.350 0.001 0.000 0.266 248 T C 1.901 176.590 174.700 -0.018 0.000 1.040 248 T CA 1.501 63.591 62.100 -0.016 0.000 1.141 248 T CB -0.189 68.674 68.868 -0.008 0.000 0.868 248 T HN 0.213 nan 8.240 nan 0.000 0.444 249 I N 0.920 121.483 120.570 -0.011 0.000 2.202 249 I HA -0.141 4.029 4.170 0.001 0.000 0.242 249 I C 2.593 178.698 176.117 -0.020 0.000 1.091 249 I CA 1.357 62.653 61.300 -0.007 0.000 1.368 249 I CB -0.435 37.569 38.000 0.007 0.000 1.058 249 I HN 0.271 nan 8.210 nan 0.000 0.410 250 E N 1.038 121.221 120.200 -0.028 0.000 2.085 250 E HA -0.223 4.127 4.350 0.001 0.000 0.194 250 E C 2.328 178.863 176.600 -0.107 0.000 0.994 250 E CA 1.398 57.766 56.400 -0.055 0.000 0.801 250 E CB -0.202 29.471 29.700 -0.045 0.000 0.743 250 E HN 0.540 nan 8.360 nan 0.000 0.453 251 A N 0.514 123.279 122.820 -0.092 0.000 1.968 251 A HA -0.120 4.201 4.320 0.001 0.000 0.217 251 A C 2.204 179.727 177.584 -0.102 0.000 1.169 251 A CA 1.345 53.313 52.037 -0.116 0.000 0.638 251 A CB -0.355 18.597 19.000 -0.079 0.000 0.812 251 A HN 0.184 nan 8.150 nan 0.000 0.446 252 S N -0.514 115.148 115.700 -0.064 0.000 2.368 252 S HA -0.118 4.353 4.470 0.001 0.000 0.225 252 S C 1.857 176.434 174.600 -0.039 0.000 1.030 252 S CA 1.654 59.829 58.200 -0.042 0.000 0.999 252 S CB -0.354 62.834 63.200 -0.020 0.000 0.844 252 S HN 0.285 nan 8.310 nan 0.000 0.459 253 V N 1.903 121.790 119.914 -0.044 0.000 2.667 253 V HA -0.077 4.043 4.120 0.001 0.000 0.252 253 V C 2.293 178.350 176.094 -0.061 0.000 1.065 253 V CA 1.645 63.932 62.300 -0.022 0.000 1.083 253 V CB -0.606 31.216 31.823 -0.002 0.000 0.692 253 V HN 0.518 nan 8.190 nan 0.000 0.468 254 M N -0.392 119.077 119.600 -0.217 0.000 2.279 254 M HA -0.189 4.292 4.480 0.001 0.000 0.264 254 M C 2.209 178.429 176.300 -0.133 0.000 1.062 254 M CA 1.684 56.703 55.300 -0.468 0.000 1.099 254 M CB -0.311 31.772 32.600 -0.862 0.000 1.394 254 M HN 0.244 nan 8.290 nan 0.000 0.426 255 K N -0.053 120.306 120.400 -0.069 0.000 2.098 255 K HA -0.075 4.245 4.320 0.001 0.000 0.203 255 K C 1.885 178.514 176.600 0.047 0.000 1.051 255 K CA 1.699 57.987 56.287 0.001 0.000 0.957 255 K CB 0.118 32.606 32.500 -0.019 0.000 0.738 255 K HN 0.352 nan 8.250 nan 0.000 0.447 256 T N -1.977 112.610 114.554 0.055 0.000 3.037 256 T HA 0.103 4.454 4.350 0.001 0.000 0.252 256 T C 0.566 175.377 174.700 0.184 0.000 1.073 256 T CA 0.291 62.461 62.100 0.116 0.000 1.091 256 T CB -0.008 68.925 68.868 0.109 0.000 0.935 256 T HN 0.283 nan 8.240 nan 0.000 0.488 257 N N 0.894 119.638 118.700 0.073 0.000 2.909 257 N HA -0.151 4.590 4.740 0.001 0.000 0.242 257 N C -0.855 174.430 175.510 -0.375 0.000 0.975 257 N CA 1.297 54.285 53.050 -0.104 0.000 0.921 257 N CB -1.575 36.818 38.487 -0.157 0.000 1.112 257 N HN 0.701 nan 8.380 nan 0.000 0.581 258 H N -0.877 118.218 119.070 0.043 0.000 3.046 258 H HA 0.709 5.265 4.556 0.001 0.000 0.363 258 H C -1.020 174.326 175.328 0.031 0.000 1.203 258 H CA -0.625 55.441 56.048 0.031 0.000 1.169 258 H CB 1.798 31.577 29.762 0.029 0.000 1.851 258 H HN 0.066 nan 8.280 nan 0.000 0.546 259 L N 2.201 123.517 121.223 0.156 0.000 2.470 259 L HA 0.658 4.999 4.340 0.001 0.000 0.268 259 L C -1.758 175.161 176.870 0.082 0.000 0.964 259 L CA -0.526 54.371 54.840 0.097 0.000 0.839 259 L CB 1.789 43.893 42.059 0.074 0.000 1.276 259 L HN 0.509 nan 8.230 nan 0.000 0.403 260 V N 2.868 122.819 119.914 0.062 0.000 2.540 260 V HA 0.707 4.828 4.120 0.001 0.000 0.302 260 V C 0.011 176.128 176.094 0.038 0.000 1.035 260 V CA -0.269 62.059 62.300 0.048 0.000 0.873 260 V CB 2.162 34.009 31.823 0.040 0.000 0.992 260 V HN 0.864 nan 8.190 nan 0.000 0.428 261 T N 1.703 116.280 114.554 0.038 0.000 2.895 261 T HA 0.823 5.174 4.350 0.001 0.000 0.283 261 T C -0.767 173.949 174.700 0.027 0.000 1.014 261 T CA -0.696 61.425 62.100 0.034 0.000 1.037 261 T CB 1.750 70.644 68.868 0.043 0.000 1.006 261 T HN 0.365 nan 8.240 nan 0.000 0.468 262 V N 3.333 123.257 119.914 0.018 0.000 2.577 262 V HA 0.664 4.784 4.120 0.001 0.000 0.303 262 V C -0.411 175.674 176.094 -0.015 0.000 1.042 262 V CA -0.786 61.513 62.300 -0.001 0.000 0.872 262 V CB 1.351 33.163 31.823 -0.018 0.000 0.998 262 V HN 1.156 nan 8.190 nan 0.000 0.423 263 E N 2.674 122.861 120.200 -0.022 0.000 2.413 263 E HA 0.611 4.962 4.350 0.001 0.000 0.277 263 E C 0.428 176.976 176.600 -0.086 0.000 0.958 263 E CA -0.411 55.949 56.400 -0.067 0.000 0.779 263 E CB 2.047 31.788 29.700 0.068 0.000 1.278 263 E HN 0.509 nan 8.360 nan 0.000 0.456 264 G N 1.248 109.956 108.800 -0.152 0.000 2.603 264 G HA2 0.178 4.138 3.960 0.001 0.000 0.214 264 G HA3 0.178 4.138 3.960 0.001 0.000 0.214 264 G C 0.697 175.517 174.900 -0.133 0.000 1.140 264 G CA 0.271 45.298 45.100 -0.122 0.000 0.800 264 G HN 0.580 nan 8.290 nan 0.000 0.533 265 G N -0.928 107.798 108.800 -0.122 0.000 2.684 265 G HA2 0.306 4.266 3.960 0.001 0.000 0.255 265 G HA3 0.306 4.266 3.960 0.001 0.000 0.255 265 G C -0.146 174.715 174.900 -0.066 0.000 1.219 265 G CA -0.748 44.233 45.100 -0.199 0.000 0.901 265 G HN 0.076 nan 8.290 nan 0.000 0.548 266 W N 0.182 121.426 121.300 -0.093 0.000 2.158 266 W HA 0.222 4.883 4.660 0.000 0.000 0.339 266 W C -1.147 175.346 176.519 -0.043 0.000 1.294 266 W CA -1.826 55.476 57.345 -0.071 0.000 1.231 266 W CB 0.474 29.883 29.460 -0.085 0.000 1.143 266 W HN 0.372 nan 8.180 nan 0.000 0.571 267 P HA -0.123 nan 4.420 nan 0.000 0.217 267 P C -0.015 177.295 177.300 0.016 0.000 1.154 267 P CA 1.361 64.503 63.100 0.071 0.000 0.841 267 P CB 0.376 32.092 31.700 0.026 0.000 0.788 268 Q N -0.169 119.631 119.800 -0.001 0.000 2.297 268 Q HA 0.188 4.528 4.340 0.001 0.000 0.267 268 Q C -0.349 175.616 176.000 -0.059 0.000 1.006 268 Q CA -0.303 55.378 55.803 -0.203 0.000 0.896 268 Q CB -0.139 28.478 28.738 -0.202 0.000 1.186 268 Q HN 0.118 nan 8.270 nan 0.000 0.392 269 F N -0.336 119.639 119.950 0.043 0.000 3.074 269 F HA -0.257 4.270 4.527 0.000 0.000 0.289 269 F C 0.887 176.722 175.800 0.059 0.000 0.863 269 F CA 0.579 58.602 58.000 0.037 0.000 1.121 269 F CB -2.010 37.001 39.000 0.018 0.000 1.169 269 F HN 0.654 nan 8.300 nan 0.000 0.570 270 G N -0.163 108.708 108.800 0.117 0.000 2.532 270 G HA2 0.462 4.423 3.960 0.001 0.000 0.291 270 G HA3 0.462 4.423 3.960 0.001 0.000 0.291 270 G C 0.786 175.738 174.900 0.086 0.000 1.349 270 G CA -0.110 45.056 45.100 0.111 0.000 1.038 270 G HN 0.053 nan 8.290 nan 0.000 0.518 271 V N 0.871 120.830 119.914 0.075 0.000 2.358 271 V HA -0.059 4.061 4.120 0.001 0.000 0.246 271 V C 3.113 179.241 176.094 0.056 0.000 1.047 271 V CA 2.374 64.707 62.300 0.055 0.000 1.035 271 V CB -1.016 30.830 31.823 0.039 0.000 0.658 271 V HN 0.824 nan 8.190 nan 0.000 0.452 272 G N -0.161 108.676 108.800 0.061 0.000 2.469 272 G HA2 -0.272 3.688 3.960 0.001 0.000 0.220 272 G HA3 -0.272 3.688 3.960 0.001 0.000 0.220 272 G C 1.780 176.700 174.900 0.033 0.000 1.136 272 G CA 1.214 46.342 45.100 0.047 0.000 0.759 272 G HN 0.610 nan 8.290 nan 0.000 0.562 273 A N 0.825 123.660 122.820 0.024 0.000 1.892 273 A HA -0.114 4.206 4.320 0.001 0.000 0.218 273 A C 2.215 179.815 177.584 0.027 0.000 1.188 273 A CA 2.366 54.407 52.037 0.007 0.000 0.631 273 A CB -0.487 18.501 19.000 -0.021 0.000 0.822 273 A HN 0.404 nan 8.150 nan 0.000 0.447 274 E N 0.165 120.393 120.200 0.046 0.000 2.072 274 E HA -0.108 4.243 4.350 0.001 0.000 0.191 274 E C 1.714 178.336 176.600 0.037 0.000 0.985 274 E CA 1.332 57.761 56.400 0.049 0.000 0.801 274 E CB -0.405 29.331 29.700 0.061 0.000 0.750 274 E HN 0.649 nan 8.360 nan 0.000 0.452 275 I N -0.303 120.289 120.570 0.037 0.000 2.179 275 I HA -0.344 3.827 4.170 0.001 0.000 0.242 275 I C 2.342 178.482 176.117 0.038 0.000 1.088 275 I CA 0.917 62.239 61.300 0.036 0.000 1.357 275 I CB -0.340 37.683 38.000 0.039 0.000 1.051 275 I HN 0.242 nan 8.210 nan 0.000 0.409 276 C N 0.728 120.051 119.300 0.038 0.000 2.432 276 C HA -0.153 4.307 4.460 0.001 0.000 0.277 276 C C 3.224 178.232 174.990 0.031 0.000 1.249 276 C CA 0.953 59.997 59.018 0.043 0.000 1.725 276 C CB -1.238 26.523 27.740 0.036 0.000 2.028 276 C HN 0.609 nan 8.230 nan 0.000 0.477 277 A N 0.707 123.536 122.820 0.015 0.000 1.883 277 A HA -0.185 4.135 4.320 0.001 0.000 0.217 277 A C 2.272 179.851 177.584 -0.009 0.000 1.186 277 A CA 1.517 53.551 52.037 -0.004 0.000 0.624 277 A CB -0.476 18.528 19.000 0.006 0.000 0.822 277 A HN 0.569 nan 8.150 nan 0.000 0.444 278 R N -0.470 120.037 120.500 0.010 0.000 2.081 278 R HA -0.057 4.283 4.340 0.001 0.000 0.235 278 R C 2.019 178.333 176.300 0.023 0.000 1.131 278 R CA 1.156 57.263 56.100 0.012 0.000 0.960 278 R CB -0.850 29.462 30.300 0.019 0.000 0.856 278 R HN 0.501 nan 8.270 nan 0.000 0.436 279 I N 1.054 121.651 120.570 0.045 0.000 2.208 279 I HA -0.267 3.903 4.170 0.001 0.000 0.245 279 I C 2.490 178.682 176.117 0.124 0.000 1.097 279 I CA 1.200 62.554 61.300 0.090 0.000 1.363 279 I CB -0.581 37.485 38.000 0.109 0.000 1.051 279 I HN 0.188 nan 8.210 nan 0.000 0.413 280 M N 0.581 120.204 119.600 0.038 0.000 2.159 280 M HA -0.215 4.265 4.480 0.001 0.000 0.263 280 M C 1.894 178.008 176.300 -0.310 0.000 1.063 280 M CA 1.776 56.936 55.300 -0.234 0.000 1.110 280 M CB -0.133 32.278 32.600 -0.314 0.000 1.374 280 M HN 0.113 nan 8.290 nan 0.000 0.411 281 E N 0.089 120.205 120.200 -0.140 0.000 2.418 281 E HA 0.048 4.398 4.350 0.001 0.000 0.197 281 E C 0.937 177.519 176.600 -0.031 0.000 1.026 281 E CA 0.349 56.689 56.400 -0.100 0.000 0.862 281 E CB 0.067 29.733 29.700 -0.057 0.000 0.799 281 E HN 0.638 nan 8.360 nan 0.000 0.518 282 G N 0.903 109.715 108.800 0.020 0.000 2.753 282 G HA2 0.176 4.136 3.960 0.001 0.000 0.285 282 G HA3 0.176 4.136 3.960 0.001 0.000 0.285 282 G C -1.894 173.071 174.900 0.108 0.000 1.344 282 G CA -0.881 44.251 45.100 0.053 0.000 1.050 282 G HN -0.137 nan 8.290 nan 0.000 0.532 283 P HA 0.058 nan 4.420 nan 0.000 0.233 283 P C 1.178 178.592 177.300 0.189 0.000 1.167 283 P CA 1.116 64.292 63.100 0.126 0.000 0.770 283 P CB 0.447 32.186 31.700 0.064 0.000 0.837 284 A N -1.217 121.691 122.820 0.147 0.000 2.195 284 A HA 0.043 4.363 4.320 0.001 0.000 0.210 284 A C 1.759 179.526 177.584 0.305 0.000 1.165 284 A CA -0.187 51.937 52.037 0.145 0.000 0.806 284 A CB -1.307 17.701 19.000 0.014 0.000 0.847 284 A HN 0.034 nan 8.150 nan 0.000 0.482 285 F N 2.113 122.143 119.950 0.134 0.000 2.065 285 F HA -0.242 4.286 4.527 0.001 0.000 0.298 285 F C 1.745 177.603 175.800 0.098 0.000 1.112 285 F CA 2.142 60.197 58.000 0.092 0.000 1.212 285 F CB -0.293 38.740 39.000 0.055 0.000 0.975 285 F HN 0.245 nan 8.300 nan 0.000 0.476 286 N N -0.142 118.592 118.700 0.056 0.000 2.443 286 N HA -0.174 4.566 4.740 0.001 0.000 0.184 286 N C 1.616 176.976 175.510 -0.249 0.000 1.037 286 N CA 1.050 53.995 53.050 -0.174 0.000 0.896 286 N CB -0.677 37.739 38.487 -0.118 0.000 0.959 286 N HN 0.348 nan 8.380 nan 0.000 0.442 287 F N 0.502 120.371 119.950 -0.135 0.000 2.710 287 F HA 0.163 4.690 4.527 0.000 0.000 0.298 287 F C 0.928 176.615 175.800 -0.189 0.000 1.137 287 F CA -0.127 57.798 58.000 -0.125 0.000 1.444 287 F CB 0.132 39.091 39.000 -0.069 0.000 1.111 287 F HN -0.119 nan 8.300 nan 0.000 0.580 288 L N 1.430 122.595 121.223 -0.097 0.000 2.418 288 L HA 0.014 4.355 4.340 0.001 0.000 0.274 288 L C 0.420 177.123 176.870 -0.278 0.000 1.135 288 L CA 0.025 54.746 54.840 -0.198 0.000 0.870 288 L CB 0.473 42.410 42.059 -0.204 0.000 1.154 288 L HN 0.022 nan 8.230 nan 0.000 0.462 289 D N 2.506 122.685 120.400 -0.368 0.000 2.349 289 D HA 0.283 4.923 4.640 0.001 0.000 0.214 289 D C 0.294 176.484 176.300 -0.183 0.000 1.063 289 D CA 0.359 54.182 54.000 -0.296 0.000 0.847 289 D CB 0.841 41.447 40.800 -0.324 0.000 0.933 289 D HN 0.556 nan 8.370 nan 0.000 0.513 290 A N 0.639 123.361 122.820 -0.164 0.000 2.610 290 A HA 0.587 4.907 4.320 0.001 0.000 0.291 290 A C -2.725 174.858 177.584 -0.002 0.000 1.086 290 A CA -1.183 50.849 52.037 -0.008 0.000 0.677 290 A CB 1.035 20.127 19.000 0.153 0.000 1.278 290 A HN -0.206 nan 8.150 nan 0.000 0.414 291 P HA 0.416 nan 4.420 nan 0.000 0.269 291 P C -0.092 177.250 177.300 0.071 0.000 1.209 291 P CA 0.203 63.336 63.100 0.055 0.000 0.776 291 P CB 0.690 32.427 31.700 0.061 0.000 0.876 292 A N 2.417 125.288 122.820 0.084 0.000 2.401 292 A HA 0.505 4.825 4.320 0.001 0.000 0.259 292 A C 0.336 177.961 177.584 0.068 0.000 1.103 292 A CA -0.207 51.879 52.037 0.081 0.000 0.789 292 A CB -0.206 18.847 19.000 0.088 0.000 1.035 292 A HN 0.485 nan 8.150 nan 0.000 0.491 293 V N 0.459 120.409 119.914 0.061 0.000 3.102 293 V HA 0.820 4.940 4.120 0.001 0.000 0.312 293 V C -0.466 175.656 176.094 0.046 0.000 1.135 293 V CA -1.266 61.065 62.300 0.051 0.000 1.022 293 V CB 1.872 33.728 31.823 0.055 0.000 1.056 293 V HN 0.895 nan 8.190 nan 0.000 0.436 294 R N 1.196 121.719 120.500 0.038 0.000 2.494 294 R HA 0.799 5.140 4.340 0.001 0.000 0.305 294 R C -1.437 174.882 176.300 0.031 0.000 0.959 294 R CA -0.701 55.418 56.100 0.032 0.000 0.864 294 R CB 2.265 32.578 30.300 0.023 0.000 1.159 294 R HN 0.666 nan 8.270 nan 0.000 0.446 295 V N 2.675 122.606 119.914 0.028 0.000 2.398 295 V HA 0.511 4.631 4.120 0.001 0.000 0.286 295 V C 0.250 176.351 176.094 0.011 0.000 1.026 295 V CA -0.380 61.932 62.300 0.020 0.000 0.868 295 V CB 1.529 33.364 31.823 0.020 0.000 0.982 295 V HN 1.040 nan 8.190 nan 0.000 0.443 296 T N 1.177 115.736 114.554 0.008 0.000 2.787 296 T HA 0.681 5.031 4.350 0.001 0.000 0.297 296 T C 0.189 174.895 174.700 0.009 0.000 1.221 296 T CA -0.218 61.890 62.100 0.013 0.000 1.006 296 T CB 1.363 70.252 68.868 0.035 0.000 1.328 296 T HN 0.940 nan 8.240 nan 0.000 0.509 297 G N 0.041 108.850 108.800 0.014 0.000 2.614 297 G HA2 0.491 4.452 3.960 0.001 0.000 0.239 297 G HA3 0.491 4.452 3.960 0.001 0.000 0.239 297 G C 0.486 175.437 174.900 0.085 0.000 1.240 297 G CA -0.246 44.874 45.100 0.034 0.000 0.842 297 G HN 1.205 nan 8.290 nan 0.000 0.584 298 A N 0.559 123.424 122.820 0.076 0.000 2.466 298 A HA 0.308 4.628 4.320 0.001 0.000 0.238 298 A C 0.713 178.372 177.584 0.125 0.000 1.074 298 A CA -0.117 51.961 52.037 0.068 0.000 0.774 298 A CB 0.351 19.373 19.000 0.035 0.000 1.015 298 A HN 0.582 nan 8.150 nan 0.000 0.498 299 D N 0.664 121.087 120.400 0.039 0.000 2.994 299 D HA 0.341 4.981 4.640 0.001 0.000 0.240 299 D C -0.299 175.918 176.300 -0.139 0.000 1.195 299 D CA 0.342 54.314 54.000 -0.047 0.000 0.957 299 D CB -0.668 40.092 40.800 -0.066 0.000 1.105 299 D HN 0.487 nan 8.370 nan 0.000 0.477 300 V N -1.598 118.271 119.914 -0.075 0.000 3.114 300 V HA 0.720 4.841 4.120 0.001 0.000 0.308 300 V C -2.765 173.357 176.094 0.046 0.000 1.168 300 V CA -2.369 59.892 62.300 -0.065 0.000 1.015 300 V CB 1.661 33.490 31.823 0.010 0.000 1.050 300 V HN -0.126 nan 8.190 nan 0.000 0.433 301 P HA 0.295 nan 4.420 nan 0.000 0.269 301 P C -0.441 176.977 177.300 0.196 0.000 1.209 301 P CA -0.230 62.978 63.100 0.180 0.000 0.776 301 P CB 0.252 32.004 31.700 0.088 0.000 0.876 302 M N 5.855 125.594 119.600 0.231 0.000 2.268 302 M HA 0.202 4.683 4.480 0.001 0.000 0.349 302 M C -2.286 174.094 176.300 0.133 0.000 1.485 302 M CA -1.927 53.468 55.300 0.158 0.000 1.094 302 M CB -0.172 32.501 32.600 0.121 0.000 1.843 302 M HN 0.182 nan 8.290 nan 0.000 0.460 303 P HA 0.040 nan 4.420 nan 0.000 0.276 303 P C -0.540 176.843 177.300 0.137 0.000 1.244 303 P CA -0.127 63.039 63.100 0.110 0.000 0.801 303 P CB 0.523 32.264 31.700 0.068 0.000 1.006 304 Y N 2.364 122.685 120.300 0.034 0.000 2.231 304 Y HA 0.187 4.738 4.550 0.001 0.000 0.294 304 Y C 1.194 177.106 175.900 0.021 0.000 1.120 304 Y CA 0.820 58.937 58.100 0.028 0.000 1.141 304 Y CB -0.864 37.612 38.460 0.026 0.000 1.022 304 Y HN 0.448 nan 8.280 nan 0.000 0.523 305 A N 1.836 124.567 122.820 -0.149 0.000 2.565 305 A HA -0.005 4.316 4.320 0.001 0.000 0.237 305 A C 1.494 178.942 177.584 -0.226 0.000 1.053 305 A CA 0.350 52.243 52.037 -0.240 0.000 0.755 305 A CB 0.031 19.000 19.000 -0.051 0.000 0.980 305 A HN 0.514 nan 8.150 nan 0.000 0.506 306 K N 2.754 123.006 120.400 -0.246 0.000 2.020 306 K HA -0.171 4.149 4.320 0.001 0.000 0.212 306 K C 1.564 178.104 176.600 -0.100 0.000 1.050 306 K CA 2.273 58.459 56.287 -0.168 0.000 0.929 306 K CB -0.473 31.944 32.500 -0.139 0.000 0.714 306 K HN 0.754 nan 8.250 nan 0.000 0.443 307 I N 0.091 120.614 120.570 -0.078 0.000 2.361 307 I HA -0.245 3.925 4.170 0.001 0.000 0.251 307 I C 1.682 177.770 176.117 -0.048 0.000 1.133 307 I CA 1.138 62.405 61.300 -0.055 0.000 1.413 307 I CB 0.075 38.049 38.000 -0.043 0.000 1.073 307 I HN 0.174 nan 8.210 nan 0.000 0.424 308 L N 0.169 121.365 121.223 -0.045 0.000 2.044 308 L HA -0.182 4.158 4.340 0.001 0.000 0.205 308 L C 2.538 179.393 176.870 -0.025 0.000 1.075 308 L CA 1.390 56.215 54.840 -0.026 0.000 0.747 308 L CB -0.880 41.173 42.059 -0.009 0.000 0.903 308 L HN 0.286 nan 8.230 nan 0.000 0.435 309 E N 0.656 120.833 120.200 -0.039 0.000 2.058 309 E HA -0.282 4.068 4.350 0.001 0.000 0.194 309 E C 1.670 178.249 176.600 -0.035 0.000 0.997 309 E CA 1.755 58.136 56.400 -0.031 0.000 0.801 309 E CB 0.076 29.747 29.700 -0.048 0.000 0.746 309 E HN 0.384 nan 8.360 nan 0.000 0.450 310 D N 0.377 120.748 120.400 -0.049 0.000 2.158 310 D HA -0.157 4.484 4.640 0.001 0.000 0.197 310 D C 1.214 177.481 176.300 -0.055 0.000 0.995 310 D CA 0.940 54.908 54.000 -0.053 0.000 0.846 310 D CB -0.287 40.480 40.800 -0.055 0.000 0.941 310 D HN 0.227 nan 8.370 nan 0.000 0.456 311 N N -0.441 118.231 118.700 -0.047 0.000 2.270 311 N HA 0.072 4.812 4.740 0.001 0.000 0.198 311 N C 0.489 175.979 175.510 -0.032 0.000 1.117 311 N CA 0.070 53.092 53.050 -0.047 0.000 0.845 311 N CB 0.781 39.241 38.487 -0.046 0.000 0.980 311 N HN -0.058 nan 8.380 nan 0.000 0.486 312 S N 0.098 115.787 115.700 -0.020 0.000 2.523 312 S HA 0.337 4.807 4.470 0.001 0.000 0.217 312 S C 0.499 175.099 174.600 -0.000 0.000 0.996 312 S CA -0.127 58.077 58.200 0.006 0.000 0.921 312 S CB 1.099 64.316 63.200 0.029 0.000 0.829 312 S HN 0.132 nan 8.310 nan 0.000 0.495 313 I N 2.181 122.735 120.570 -0.028 0.000 2.689 313 I HA 0.388 4.559 4.170 0.001 0.000 0.299 313 I C -2.737 173.340 176.117 -0.067 0.000 1.059 313 I CA -2.744 58.531 61.300 -0.042 0.000 1.055 313 I CB 2.040 40.014 38.000 -0.044 0.000 1.243 313 I HN -0.176 nan 8.210 nan 0.000 0.425 314 P HA 0.108 nan 4.420 nan 0.000 0.267 314 P C -1.333 175.861 177.300 -0.175 0.000 1.205 314 P CA -0.121 62.926 63.100 -0.087 0.000 0.765 314 P CB 0.328 31.995 31.700 -0.054 0.000 0.828 315 Q N 1.051 120.748 119.800 -0.172 0.000 2.241 315 Q HA 0.271 4.612 4.340 0.001 0.000 0.262 315 Q C 1.155 177.049 176.000 -0.176 0.000 1.014 315 Q CA -1.047 54.611 55.803 -0.242 0.000 0.885 315 Q CB 1.369 30.013 28.738 -0.157 0.000 1.311 315 Q HN 0.044 nan 8.270 nan 0.000 0.461 316 V N 1.569 121.377 119.914 -0.178 0.000 2.380 316 V HA -0.349 3.772 4.120 0.001 0.000 0.251 316 V C 2.105 178.189 176.094 -0.016 0.000 1.063 316 V CA 2.537 64.805 62.300 -0.053 0.000 1.055 316 V CB -0.768 31.051 31.823 -0.007 0.000 0.657 316 V HN 0.785 nan 8.190 nan 0.000 0.455 317 K N -0.174 120.212 120.400 -0.024 0.000 2.211 317 K HA -0.171 4.150 4.320 0.001 0.000 0.203 317 K C 1.514 178.140 176.600 0.043 0.000 1.050 317 K CA 1.772 58.068 56.287 0.015 0.000 0.945 317 K CB -0.383 32.117 32.500 0.000 0.000 0.732 317 K HN 0.378 nan 8.250 nan 0.000 0.451 318 D N 1.499 121.897 120.400 -0.004 0.000 2.144 318 D HA -0.066 4.574 4.640 0.001 0.000 0.200 318 D C 2.062 178.408 176.300 0.076 0.000 0.978 318 D CA 1.037 55.042 54.000 0.010 0.000 0.833 318 D CB -0.095 40.678 40.800 -0.044 0.000 0.961 318 D HN 0.301 nan 8.370 nan 0.000 0.470 319 I N 0.868 121.463 120.570 0.043 0.000 2.163 319 I HA -0.216 3.954 4.170 0.001 0.000 0.240 319 I C 2.488 178.642 176.117 0.063 0.000 1.081 319 I CA 0.764 62.091 61.300 0.046 0.000 1.353 319 I CB -0.194 37.820 38.000 0.023 0.000 1.054 319 I HN -0.090 nan 8.210 nan 0.000 0.407 320 I N 0.154 120.763 120.570 0.064 0.000 2.163 320 I HA -0.340 3.830 4.170 0.001 0.000 0.243 320 I C 2.542 178.702 176.117 0.071 0.000 1.085 320 I CA 1.692 63.023 61.300 0.053 0.000 1.347 320 I CB -0.403 37.626 38.000 0.047 0.000 1.044 320 I HN 0.138 nan 8.210 nan 0.000 0.408 321 F N 1.584 121.521 119.950 -0.022 0.000 2.095 321 F HA -0.302 4.226 4.527 0.001 0.000 0.298 321 F C 2.515 178.304 175.800 -0.019 0.000 1.104 321 F CA 1.790 59.778 58.000 -0.021 0.000 1.232 321 F CB -0.233 38.755 39.000 -0.021 0.000 0.987 321 F HN 0.016 nan 8.300 nan 0.000 0.475 322 A N 0.295 123.253 122.820 0.229 0.000 1.933 322 A HA -0.134 4.186 4.320 0.001 0.000 0.218 322 A C 2.226 179.814 177.584 0.006 0.000 1.175 322 A CA 1.786 53.898 52.037 0.123 0.000 0.628 322 A CB -1.135 17.937 19.000 0.120 0.000 0.814 322 A HN 0.508 nan 8.150 nan 0.000 0.444 323 I N -0.363 120.203 120.570 -0.006 0.000 2.179 323 I HA -0.285 3.886 4.170 0.001 0.000 0.242 323 I C 2.458 178.511 176.117 -0.107 0.000 1.088 323 I CA 1.590 62.864 61.300 -0.043 0.000 1.357 323 I CB -0.234 37.750 38.000 -0.028 0.000 1.051 323 I HN 0.279 nan 8.210 nan 0.000 0.409 324 K N 0.389 120.702 120.400 -0.145 0.000 2.063 324 K HA -0.220 4.100 4.320 0.001 0.000 0.208 324 K C 2.169 178.630 176.600 -0.233 0.000 1.048 324 K CA 1.213 57.378 56.287 -0.203 0.000 0.928 324 K CB -0.149 32.207 32.500 -0.240 0.000 0.713 324 K HN 0.023 nan 8.250 nan 0.000 0.442 325 K N 0.586 120.819 120.400 -0.278 0.000 2.057 325 K HA -0.063 4.257 4.320 0.001 0.000 0.207 325 K C 2.076 178.612 176.600 -0.107 0.000 1.049 325 K CA 1.537 57.695 56.287 -0.216 0.000 0.931 325 K CB -0.699 31.696 32.500 -0.175 0.000 0.714 325 K HN 0.067 nan 8.250 nan 0.000 0.440 326 T N 0.919 115.426 114.554 -0.077 0.000 2.821 326 T HA -0.037 4.314 4.350 0.001 0.000 0.267 326 T C 1.480 176.135 174.700 -0.074 0.000 1.046 326 T CA 0.993 63.081 62.100 -0.018 0.000 1.139 326 T CB -0.041 68.836 68.868 0.016 0.000 0.871 326 T HN 0.094 nan 8.240 nan 0.000 0.454 327 L N 0.403 121.514 121.223 -0.187 0.000 2.591 327 L HA 0.250 4.591 4.340 0.001 0.000 0.228 327 L C 0.310 177.086 176.870 -0.156 0.000 1.133 327 L CA -0.019 54.660 54.840 -0.269 0.000 0.880 327 L CB -0.593 41.287 42.059 -0.298 0.000 1.033 327 L HN 0.276 nan 8.230 nan 0.000 0.450 328 N N 0.793 119.422 118.700 -0.118 0.000 2.740 328 N HA -0.193 4.547 4.740 0.001 0.000 0.248 328 N C -0.339 175.105 175.510 -0.110 0.000 1.062 328 N CA 0.666 53.658 53.050 -0.096 0.000 0.704 328 N CB -0.904 37.549 38.487 -0.058 0.000 0.968 328 N HN 0.542 nan 8.380 nan 0.000 0.547 329 I N 0.000 120.488 120.570 -0.137 0.000 2.984 329 I HA 0.000 4.170 4.170 0.001 0.000 0.288 329 I CA 0.000 61.224 61.300 -0.127 0.000 1.566 329 I CB 0.000 37.920 38.000 -0.133 0.000 1.214 329 I HN 0.000 nan 8.210 nan 0.000 0.494