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 3d4p_1_B DATA FIRST_RESID 4 DATA SEQUENCE FKGNKVVLIG NGAVGSSYAF SLVNQSIVDE LVIIDLDTEK VRGDVMDLKH DATA SEQUENCE ATPYSPTTVR VKAGEYSDCH DADLVVICAG AAQKPGETRL DLVSKNLKIF DATA SEQUENCE KSIVGEVMAS KFDGIFLVAT NPVDILAYAT WKFSGLPKER VIGSGTILDS DATA SEQUENCE ARFRLLLSEA FDVAPRSVDA QIIGEHGDTE LPVWSHANIA GQPLKTLLEQ DATA SEQUENCE RPEGKAQIEQ IFVQTRDAAY DIIQAKGATY YGVAMGLARI TEAIFRNEDA DATA SEQUENCE VLTVSALLEG EYEEEDVYIG VPAVINRNGI RNVVEIPLND EEQSKFAHSA DATA SEQUENCE KTLKDIMAEA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.807 175.800 0.012 0.000 0.967 4 F CA 0.000 58.008 58.000 0.012 0.000 1.383 4 F CB 0.000 39.006 39.000 0.010 0.000 1.145 5 K N 0.683 121.146 120.400 0.106 0.000 2.168 5 K HA 0.746 5.066 4.320 0.000 0.000 0.258 5 K C 0.779 177.415 176.600 0.060 0.000 1.010 5 K CA -0.177 56.156 56.287 0.076 0.000 0.929 5 K CB 1.037 33.563 32.500 0.042 0.000 0.998 5 K HN 0.095 nan 8.250 nan 0.000 0.479 6 G N 0.889 109.712 108.800 0.040 0.000 2.494 6 G HA2 0.110 4.070 3.960 0.000 0.000 0.270 6 G HA3 0.110 4.070 3.960 0.000 0.000 0.270 6 G C -0.920 173.983 174.900 0.005 0.000 1.423 6 G CA -1.093 44.017 45.100 0.017 0.000 1.055 6 G HN 0.773 nan 8.290 nan 0.000 0.536 7 N N -0.185 118.480 118.700 -0.058 0.000 2.425 7 N HA 0.404 5.144 4.740 0.000 0.000 0.268 7 N C -0.634 174.757 175.510 -0.199 0.000 0.991 7 N CA -0.317 52.653 53.050 -0.133 0.000 0.931 7 N CB 1.769 40.019 38.487 -0.395 0.000 1.130 7 N HN 0.340 nan 8.380 nan 0.000 0.493 8 K N 2.497 122.851 120.400 -0.077 0.000 2.463 8 K HA 0.451 4.771 4.320 0.000 0.000 0.255 8 K C -1.571 175.046 176.600 0.029 0.000 0.942 8 K CA -0.595 55.664 56.287 -0.047 0.000 0.814 8 K CB 1.219 33.713 32.500 -0.010 0.000 1.122 8 K HN 0.187 nan 8.250 nan 0.000 0.425 9 V N 4.389 124.298 119.914 -0.008 0.000 2.459 9 V HA 0.378 4.498 4.120 0.000 0.000 0.295 9 V C -0.593 175.527 176.094 0.043 0.000 1.029 9 V CA -0.890 61.457 62.300 0.079 0.000 0.874 9 V CB 1.796 33.676 31.823 0.095 0.000 0.985 9 V HN 0.524 nan 8.190 nan 0.000 0.438 10 V N 5.959 125.893 119.914 0.033 0.000 2.357 10 V HA 0.400 4.520 4.120 0.000 0.000 0.284 10 V C -0.307 175.793 176.094 0.010 0.000 1.018 10 V CA -0.560 61.729 62.300 -0.018 0.000 0.841 10 V CB 1.533 33.300 31.823 -0.092 0.000 0.991 10 V HN 0.667 nan 8.190 nan 0.000 0.437 11 L N 7.594 128.839 121.223 0.036 0.000 2.276 11 L HA 0.606 4.946 4.340 0.000 0.000 0.286 11 L C -0.445 176.419 176.870 -0.010 0.000 1.061 11 L CA 0.385 55.267 54.840 0.070 0.000 0.807 11 L CB 0.775 42.923 42.059 0.148 0.000 1.177 11 L HN 0.539 nan 8.230 nan 0.000 0.429 12 I N 5.759 126.315 120.570 -0.022 0.000 2.354 12 I HA 0.645 4.815 4.170 0.000 0.000 0.286 12 I C 0.312 176.410 176.117 -0.030 0.000 1.007 12 I CA -0.542 60.723 61.300 -0.059 0.000 1.167 12 I CB 1.240 39.198 38.000 -0.070 0.000 1.320 12 I HN 0.837 nan 8.210 nan 0.000 0.458 13 G N 4.209 112.995 108.800 -0.023 0.000 3.224 13 G HA2 -0.199 3.761 3.960 0.000 0.000 0.684 13 G HA3 -0.199 3.761 3.960 0.000 0.000 0.684 13 G C -0.782 174.126 174.900 0.015 0.000 1.180 13 G CA -0.854 44.246 45.100 0.000 0.000 1.099 13 G HN 0.712 nan 8.290 nan 0.000 0.476 14 N N 0.967 119.667 118.700 0.001 0.000 2.610 14 N HA 0.481 5.221 4.740 0.000 0.000 0.309 14 N C 1.224 176.725 175.510 -0.016 0.000 1.536 14 N CA 0.847 53.898 53.050 0.001 0.000 0.954 14 N CB 0.119 38.598 38.487 -0.013 0.000 1.310 14 N HN 0.866 nan 8.380 nan 0.000 0.502 15 G N -0.679 108.113 108.800 -0.012 0.000 2.582 15 G HA2 0.434 4.394 3.960 0.000 0.000 0.232 15 G HA3 0.434 4.394 3.960 0.000 0.000 0.232 15 G C 1.044 175.896 174.900 -0.079 0.000 1.458 15 G CA 0.111 45.187 45.100 -0.040 0.000 1.062 15 G HN 0.318 nan 8.290 nan 0.000 0.566 16 A N -1.405 121.336 122.820 -0.132 0.000 1.873 16 A HA -0.044 4.276 4.320 0.000 0.000 0.218 16 A C 2.562 180.065 177.584 -0.136 0.000 1.193 16 A CA 2.444 54.304 52.037 -0.295 0.000 0.629 16 A CB -0.932 17.847 19.000 -0.369 0.000 0.826 16 A HN 0.475 nan 8.150 nan 0.000 0.447 17 V N -0.255 119.671 119.914 0.019 0.000 2.270 17 V HA -0.148 3.972 4.120 0.000 0.000 0.245 17 V C 2.860 179.031 176.094 0.128 0.000 1.043 17 V CA 2.055 64.421 62.300 0.110 0.000 1.014 17 V CB -1.571 30.314 31.823 0.104 0.000 0.645 17 V HN 0.617 nan 8.190 nan 0.000 0.447 18 G N 0.303 109.160 108.800 0.095 0.000 2.421 18 G HA2 -0.285 3.675 3.960 0.000 0.000 0.216 18 G HA3 -0.285 3.675 3.960 0.000 0.000 0.216 18 G C 1.892 176.893 174.900 0.167 0.000 1.171 18 G CA 1.470 46.658 45.100 0.146 0.000 0.775 18 G HN 0.634 nan 8.290 nan 0.000 0.543 19 S N 0.561 116.306 115.700 0.075 0.000 2.382 19 S HA -0.092 4.378 4.470 0.000 0.000 0.228 19 S C 2.426 177.101 174.600 0.125 0.000 1.027 19 S CA 1.816 60.049 58.200 0.055 0.000 0.991 19 S CB -0.447 62.735 63.200 -0.032 0.000 0.823 19 S HN 0.226 nan 8.310 nan 0.000 0.469 20 S N 0.788 116.580 115.700 0.153 0.000 2.368 20 S HA -0.023 4.447 4.470 0.000 0.000 0.224 20 S C 1.523 176.328 174.600 0.342 0.000 1.029 20 S CA 1.113 59.490 58.200 0.295 0.000 0.988 20 S CB -0.679 62.720 63.200 0.332 0.000 0.838 20 S HN 0.677 nan 8.310 nan 0.000 0.462 21 Y N 2.708 123.109 120.300 0.168 0.000 2.128 21 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 21 Y C 2.397 178.371 175.900 0.123 0.000 1.154 21 Y CA 0.995 59.177 58.100 0.136 0.000 1.149 21 Y CB -0.940 37.582 38.460 0.104 0.000 0.976 21 Y HN 0.201 nan 8.280 nan 0.000 0.505 22 A N -0.124 122.708 122.820 0.019 0.000 1.908 22 A HA -0.242 4.078 4.320 0.000 0.000 0.218 22 A C 2.190 179.782 177.584 0.012 0.000 1.181 22 A CA 1.796 53.786 52.037 -0.080 0.000 0.627 22 A CB -1.533 17.485 19.000 0.029 0.000 0.818 22 A HN 0.598 nan 8.150 nan 0.000 0.445 23 F N 0.651 120.574 119.950 -0.045 0.000 2.206 23 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 23 F C 2.696 178.479 175.800 -0.028 0.000 1.090 23 F CA 1.193 59.184 58.000 -0.015 0.000 1.323 23 F CB -0.645 38.383 39.000 0.048 0.000 1.028 23 F HN 0.243 nan 8.300 nan 0.000 0.492 24 S N 0.281 115.961 115.700 -0.032 0.000 2.370 24 S HA -0.174 4.296 4.470 0.000 0.000 0.226 24 S C 2.245 176.717 174.600 -0.212 0.000 1.033 24 S CA 1.536 59.652 58.200 -0.140 0.000 1.011 24 S CB -0.503 62.702 63.200 0.009 0.000 0.852 24 S HN 0.435 nan 8.310 nan 0.000 0.457 25 L N 0.959 122.014 121.223 -0.280 0.000 2.083 25 L HA -0.075 4.265 4.340 0.000 0.000 0.209 25 L C 2.441 179.197 176.870 -0.190 0.000 1.083 25 L CA 0.992 55.671 54.840 -0.269 0.000 0.752 25 L CB -0.632 41.204 42.059 -0.372 0.000 0.899 25 L HN 0.245 nan 8.230 nan 0.000 0.433 26 V N -0.101 119.712 119.914 -0.168 0.000 2.427 26 V HA -0.248 3.872 4.120 0.000 0.000 0.248 26 V C 2.170 178.156 176.094 -0.180 0.000 1.051 26 V CA 1.660 63.886 62.300 -0.124 0.000 1.048 26 V CB -0.635 31.178 31.823 -0.016 0.000 0.666 26 V HN 0.511 nan 8.190 nan 0.000 0.456 27 N N -0.212 118.302 118.700 -0.310 0.000 2.216 27 N HA -0.138 4.601 4.740 0.000 0.000 0.183 27 N C 1.825 177.239 175.510 -0.161 0.000 1.017 27 N CA 1.171 54.051 53.050 -0.284 0.000 0.861 27 N CB 0.008 38.258 38.487 -0.396 0.000 0.986 27 N HN 0.602 nan 8.380 nan 0.000 0.428 28 Q N -0.073 119.641 119.800 -0.144 0.000 2.396 28 Q HA 0.172 4.512 4.340 0.000 0.000 0.209 28 Q C 0.031 175.988 176.000 -0.072 0.000 0.906 28 Q CA -0.049 55.700 55.803 -0.090 0.000 0.927 28 Q CB 0.595 29.291 28.738 -0.070 0.000 1.069 28 Q HN 0.040 nan 8.270 nan 0.000 0.523 29 S N 0.477 116.124 115.700 -0.089 0.000 3.614 29 S HA -0.184 4.286 4.470 0.000 0.000 0.360 29 S C 0.882 175.436 174.600 -0.078 0.000 1.023 29 S CA 0.196 58.348 58.200 -0.080 0.000 1.114 29 S CB -1.554 61.613 63.200 -0.055 0.000 0.907 29 S HN 0.401 nan 8.310 nan 0.000 0.470 30 I N -0.198 120.320 120.570 -0.087 0.000 2.252 30 I HA -0.111 4.059 4.170 0.000 0.000 0.245 30 I C 1.246 177.260 176.117 -0.173 0.000 1.102 30 I CA 1.402 62.660 61.300 -0.070 0.000 1.385 30 I CB -0.108 37.881 38.000 -0.018 0.000 1.064 30 I HN 0.483 nan 8.210 nan 0.000 0.414 31 V N -2.264 117.499 119.914 -0.251 0.000 3.102 31 V HA 0.346 4.466 4.120 0.000 0.000 0.312 31 V C 0.016 175.979 176.094 -0.218 0.000 1.135 31 V CA -0.705 61.377 62.300 -0.364 0.000 1.022 31 V CB 1.845 33.319 31.823 -0.581 0.000 1.056 31 V HN 0.267 nan 8.190 nan 0.000 0.436 32 D N -0.413 119.875 120.400 -0.186 0.000 2.369 32 D HA 0.141 4.781 4.640 0.000 0.000 0.211 32 D C 0.237 176.478 176.300 -0.099 0.000 1.077 32 D CA 0.174 54.105 54.000 -0.115 0.000 0.842 32 D CB 1.339 42.091 40.800 -0.080 0.000 0.947 32 D HN 0.787 nan 8.370 nan 0.000 0.509 33 E N 0.343 120.471 120.200 -0.120 0.000 2.278 33 E HA 0.425 4.775 4.350 0.000 0.000 0.272 33 E C -2.119 174.427 176.600 -0.090 0.000 0.890 33 E CA -0.889 55.459 56.400 -0.086 0.000 0.770 33 E CB 2.084 31.746 29.700 -0.063 0.000 1.212 33 E HN 0.024 nan 8.360 nan 0.000 0.415 34 L N 5.201 126.382 121.223 -0.070 0.000 2.404 34 L HA 0.516 4.856 4.340 0.000 0.000 0.272 34 L C -1.909 174.936 176.870 -0.042 0.000 0.980 34 L CA -0.656 54.149 54.840 -0.058 0.000 0.836 34 L CB 1.745 43.759 42.059 -0.075 0.000 1.238 34 L HN 0.378 nan 8.230 nan 0.000 0.408 35 V N 6.324 126.219 119.914 -0.033 0.000 2.513 35 V HA 0.547 4.667 4.120 0.000 0.000 0.299 35 V C -0.000 176.068 176.094 -0.042 0.000 1.035 35 V CA -0.430 61.847 62.300 -0.039 0.000 0.889 35 V CB 1.790 33.588 31.823 -0.043 0.000 0.988 35 V HN 0.615 nan 8.190 nan 0.000 0.440 36 I N 5.636 126.176 120.570 -0.051 0.000 2.406 36 I HA 0.534 4.704 4.170 0.000 0.000 0.290 36 I C -0.719 175.346 176.117 -0.088 0.000 0.999 36 I CA -0.380 60.889 61.300 -0.050 0.000 1.124 36 I CB 1.832 39.812 38.000 -0.033 0.000 1.289 36 I HN 0.405 nan 8.210 nan 0.000 0.441 37 I N 5.460 125.960 120.570 -0.116 0.000 2.465 37 I HA 0.473 4.643 4.170 0.000 0.000 0.291 37 I C -0.857 175.186 176.117 -0.123 0.000 1.014 37 I CA -0.348 60.846 61.300 -0.176 0.000 1.093 37 I CB 2.019 39.809 38.000 -0.350 0.000 1.267 37 I HN 0.558 nan 8.210 nan 0.000 0.431 38 D N 4.487 124.830 120.400 -0.096 0.000 2.654 38 D HA 0.264 4.904 4.640 0.000 0.000 0.231 38 D C 0.399 176.678 176.300 -0.036 0.000 1.239 38 D CA -0.508 53.460 54.000 -0.053 0.000 0.790 38 D CB 2.255 43.032 40.800 -0.037 0.000 1.480 38 D HN 0.350 nan 8.370 nan 0.000 0.442 39 L N 0.453 121.669 121.223 -0.012 0.000 2.131 39 L HA -0.091 4.249 4.340 0.000 0.000 0.210 39 L C 1.076 177.941 176.870 -0.008 0.000 1.092 39 L CA 0.995 55.835 54.840 -0.001 0.000 0.759 39 L CB -0.154 41.911 42.059 0.010 0.000 0.903 39 L HN 0.306 nan 8.230 nan 0.000 0.435 40 D N 0.196 120.588 120.400 -0.014 0.000 2.483 40 D HA 0.014 4.654 4.640 0.000 0.000 0.220 40 D C 1.338 177.625 176.300 -0.023 0.000 1.173 40 D CA 0.093 54.083 54.000 -0.016 0.000 0.964 40 D CB 0.851 41.640 40.800 -0.018 0.000 1.046 40 D HN 0.143 nan 8.370 nan 0.000 0.517 41 T N 0.128 114.669 114.554 -0.021 0.000 3.023 41 T HA -0.062 4.288 4.350 0.000 0.000 0.266 41 T C 1.403 176.088 174.700 -0.026 0.000 1.093 41 T CA 0.421 62.506 62.100 -0.025 0.000 1.129 41 T CB 0.187 69.042 68.868 -0.021 0.000 0.899 41 T HN 0.165 nan 8.240 nan 0.000 0.491 42 E N 1.805 121.992 120.200 -0.022 0.000 2.047 42 E HA -0.071 4.279 4.350 0.000 0.000 0.191 42 E C 2.129 178.711 176.600 -0.030 0.000 0.987 42 E CA 1.156 57.542 56.400 -0.023 0.000 0.799 42 E CB -0.274 29.415 29.700 -0.019 0.000 0.752 42 E HN 0.598 nan 8.360 nan 0.000 0.449 43 K N 0.865 121.246 120.400 -0.031 0.000 2.063 43 K HA -0.130 4.190 4.320 0.000 0.000 0.208 43 K C 2.116 178.690 176.600 -0.043 0.000 1.048 43 K CA 1.224 57.488 56.287 -0.039 0.000 0.928 43 K CB -0.080 32.396 32.500 -0.039 0.000 0.713 43 K HN -0.092 nan 8.250 nan 0.000 0.442 44 V N 1.007 120.897 119.914 -0.040 0.000 2.295 44 V HA -0.246 3.874 4.120 0.000 0.000 0.246 44 V C 2.539 178.604 176.094 -0.048 0.000 1.049 44 V CA 2.193 64.466 62.300 -0.044 0.000 1.024 44 V CB -0.577 31.219 31.823 -0.045 0.000 0.648 44 V HN 0.406 nan 8.190 nan 0.000 0.447 45 R N 0.123 120.597 120.500 -0.043 0.000 2.083 45 R HA -0.146 4.194 4.340 0.000 0.000 0.237 45 R C 2.354 178.622 176.300 -0.053 0.000 1.137 45 R CA 1.855 57.930 56.100 -0.043 0.000 0.951 45 R CB -0.755 29.527 30.300 -0.031 0.000 0.851 45 R HN 0.549 nan 8.270 nan 0.000 0.434 46 G N 0.273 109.042 108.800 -0.050 0.000 2.404 46 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 46 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 46 G C 1.022 175.873 174.900 -0.080 0.000 1.174 46 G CA 0.868 45.934 45.100 -0.057 0.000 0.780 46 G HN 0.304 nan 8.290 nan 0.000 0.537 47 D N 0.093 120.447 120.400 -0.076 0.000 2.117 47 D HA -0.070 4.570 4.640 0.000 0.000 0.198 47 D C 2.798 179.040 176.300 -0.097 0.000 0.982 47 D CA 0.559 54.508 54.000 -0.085 0.000 0.828 47 D CB -0.170 40.591 40.800 -0.065 0.000 0.967 47 D HN 0.156 nan 8.370 nan 0.000 0.464 48 V N 1.005 120.866 119.914 -0.088 0.000 2.343 48 V HA -0.254 3.866 4.120 0.000 0.000 0.247 48 V C 2.575 178.573 176.094 -0.160 0.000 1.051 48 V CA 1.322 63.565 62.300 -0.095 0.000 1.036 48 V CB -0.351 31.429 31.823 -0.072 0.000 0.654 48 V HN 0.216 nan 8.190 nan 0.000 0.451 49 M N -0.423 119.062 119.600 -0.193 0.000 2.080 49 M HA -0.208 4.272 4.480 0.000 0.000 0.260 49 M C 2.138 178.035 176.300 -0.672 0.000 1.068 49 M CA 2.275 57.350 55.300 -0.376 0.000 1.109 49 M CB -0.638 31.824 32.600 -0.230 0.000 1.342 49 M HN 0.331 nan 8.290 nan 0.000 0.405 50 D N 0.581 120.765 120.400 -0.360 0.000 2.097 50 D HA -0.117 4.523 4.640 0.000 0.000 0.195 50 D C 1.942 178.132 176.300 -0.185 0.000 0.989 50 D CA 1.337 55.189 54.000 -0.248 0.000 0.827 50 D CB -0.102 40.616 40.800 -0.136 0.000 0.966 50 D HN 0.260 nan 8.370 nan 0.000 0.456 51 L N 0.111 121.253 121.223 -0.136 0.000 2.046 51 L HA -0.134 4.206 4.340 0.000 0.000 0.208 51 L C 2.580 179.433 176.870 -0.028 0.000 1.077 51 L CA 1.116 55.942 54.840 -0.022 0.000 0.747 51 L CB -0.312 41.746 42.059 -0.002 0.000 0.896 51 L HN -0.020 nan 8.230 nan 0.000 0.432 52 K N -0.576 119.752 120.400 -0.119 0.000 2.113 52 K HA -0.212 4.108 4.320 0.000 0.000 0.208 52 K C 1.912 178.539 176.600 0.046 0.000 1.047 52 K CA 1.678 57.928 56.287 -0.061 0.000 0.928 52 K CB -0.319 32.127 32.500 -0.089 0.000 0.716 52 K HN 0.532 nan 8.250 nan 0.000 0.446 53 H N -0.835 118.235 119.070 0.001 0.000 2.521 53 H HA -0.003 4.553 4.556 0.000 0.000 0.286 53 H C 1.877 177.216 175.328 0.018 0.000 1.034 53 H CA 0.308 56.353 56.048 -0.004 0.000 1.278 53 H CB 0.148 29.914 29.762 0.007 0.000 1.386 53 H HN 0.253 nan 8.280 nan 0.000 0.567 54 A N 0.773 123.695 122.820 0.170 0.000 2.021 54 A HA -0.115 4.205 4.320 0.000 0.000 0.216 54 A C 2.469 180.113 177.584 0.101 0.000 1.163 54 A CA 1.180 53.337 52.037 0.200 0.000 0.676 54 A CB -0.659 18.527 19.000 0.311 0.000 0.818 54 A HN 0.508 nan 8.150 nan 0.000 0.453 55 T N -1.965 112.614 114.554 0.042 0.000 2.929 55 T HA -0.040 4.310 4.350 0.000 0.000 0.271 55 T C -0.499 174.159 174.700 -0.069 0.000 1.085 55 T CA 1.282 63.379 62.100 -0.006 0.000 1.125 55 T CB -1.304 67.555 68.868 -0.015 0.000 0.874 55 T HN 0.339 nan 8.240 nan 0.000 0.494 56 P HA 0.024 nan 4.420 nan 0.000 0.230 56 P C 0.178 177.284 177.300 -0.324 0.000 1.158 56 P CA 0.710 63.631 63.100 -0.298 0.000 0.769 56 P CB -0.205 31.208 31.700 -0.477 0.000 0.807 57 Y N -1.774 118.537 120.300 0.018 0.000 2.458 57 Y HA 0.247 4.797 4.550 -0.000 0.000 0.256 57 Y C 1.088 176.982 175.900 -0.011 0.000 1.159 57 Y CA -0.586 57.519 58.100 0.007 0.000 1.261 57 Y CB -0.754 37.717 38.460 0.017 0.000 1.119 57 Y HN -0.231 nan 8.280 nan 0.000 0.524 58 S N 2.341 118.089 115.700 0.080 0.000 2.568 58 S HA 0.002 4.472 4.470 0.000 0.000 0.282 58 S C -1.258 173.353 174.600 0.018 0.000 1.338 58 S CA -0.746 57.468 58.200 0.023 0.000 1.045 58 S CB 0.763 63.955 63.200 -0.014 0.000 0.873 58 S HN 0.119 nan 8.310 nan 0.000 0.516 59 P HA -0.052 nan 4.420 nan 0.000 0.216 59 P C 0.638 177.936 177.300 -0.003 0.000 1.153 59 P CA 1.262 64.362 63.100 0.000 0.000 0.858 59 P CB -0.008 31.684 31.700 -0.013 0.000 0.789 60 T N -6.663 107.881 114.554 -0.016 0.000 2.864 60 T HA 0.373 4.723 4.350 0.000 0.000 0.299 60 T C -0.447 174.236 174.700 -0.029 0.000 1.166 60 T CA -0.826 61.263 62.100 -0.019 0.000 1.007 60 T CB 0.626 69.482 68.868 -0.020 0.000 1.219 60 T HN -0.321 nan 8.240 nan 0.000 0.506 61 T N 1.763 116.299 114.554 -0.029 0.000 2.849 61 T HA 0.362 4.712 4.350 0.000 0.000 0.289 61 T C -0.134 174.538 174.700 -0.047 0.000 1.010 61 T CA -0.008 62.071 62.100 -0.035 0.000 1.161 61 T CB -0.242 68.608 68.868 -0.030 0.000 0.989 61 T HN 0.611 nan 8.240 nan 0.000 0.523 62 V N 5.618 125.504 119.914 -0.047 0.000 2.483 62 V HA 0.411 4.531 4.120 0.000 0.000 0.297 62 V C 0.153 176.218 176.094 -0.048 0.000 1.027 62 V CA -0.929 61.336 62.300 -0.058 0.000 0.855 62 V CB 1.845 33.629 31.823 -0.066 0.000 0.995 62 V HN 0.734 nan 8.190 nan 0.000 0.424 63 R N 3.133 123.603 120.500 -0.050 0.000 2.294 63 R HA 0.753 5.093 4.340 0.000 0.000 0.319 63 R C -1.163 175.111 176.300 -0.043 0.000 0.984 63 R CA -0.524 55.552 56.100 -0.039 0.000 0.861 63 R CB 2.059 32.339 30.300 -0.034 0.000 1.104 63 R HN 0.523 nan 8.270 nan 0.000 0.451 64 V N 3.863 123.754 119.914 -0.038 0.000 2.555 64 V HA 0.466 4.586 4.120 0.000 0.000 0.302 64 V C -0.300 175.771 176.094 -0.039 0.000 1.038 64 V CA -0.731 61.544 62.300 -0.042 0.000 0.887 64 V CB 1.632 33.430 31.823 -0.042 0.000 0.991 64 V HN 0.797 nan 8.190 nan 0.000 0.434 65 K N 3.013 123.390 120.400 -0.038 0.000 2.536 65 K HA 0.905 5.225 4.320 0.000 0.000 0.269 65 K C -0.890 175.686 176.600 -0.040 0.000 0.965 65 K CA -0.775 55.490 56.287 -0.036 0.000 0.860 65 K CB 2.332 34.817 32.500 -0.026 0.000 1.423 65 K HN 0.718 nan 8.250 nan 0.000 0.438 66 A N 0.978 123.774 122.820 -0.040 0.000 2.363 66 A HA 0.653 4.973 4.320 0.000 0.000 0.270 66 A C 0.141 177.695 177.584 -0.049 0.000 1.121 66 A CA 0.276 52.284 52.037 -0.047 0.000 0.800 66 A CB 0.394 19.369 19.000 -0.043 0.000 1.052 66 A HN 0.856 nan 8.150 nan 0.000 0.493 67 G N 0.134 108.892 108.800 -0.070 0.000 2.818 67 G HA2 0.614 4.574 3.960 0.000 0.000 0.286 67 G HA3 0.614 4.574 3.960 0.000 0.000 0.286 67 G C -1.112 173.723 174.900 -0.109 0.000 1.364 67 G CA -0.262 44.793 45.100 -0.076 0.000 0.938 67 G HN 0.630 nan 8.290 nan 0.000 0.490 68 E N -1.746 118.394 120.200 -0.100 0.000 2.423 68 E HA 0.373 4.723 4.350 0.000 0.000 0.269 68 E C 0.168 176.691 176.600 -0.128 0.000 0.948 68 E CA -0.920 55.409 56.400 -0.119 0.000 0.802 68 E CB 1.522 31.215 29.700 -0.012 0.000 1.339 68 E HN 0.335 nan 8.360 nan 0.000 0.445 69 Y N 0.368 120.670 120.300 0.004 0.000 2.256 69 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 69 Y C 2.335 178.259 175.900 0.039 0.000 1.155 69 Y CA 1.939 60.043 58.100 0.006 0.000 1.203 69 Y CB -0.268 38.192 38.460 0.001 0.000 0.980 69 Y HN 0.429 nan 8.280 nan 0.000 0.530 70 S N -0.722 115.087 115.700 0.180 0.000 2.419 70 S HA -0.193 4.277 4.470 0.000 0.000 0.233 70 S C 1.456 176.196 174.600 0.234 0.000 1.016 70 S CA 1.425 59.722 58.200 0.161 0.000 0.974 70 S CB -0.373 62.881 63.200 0.090 0.000 0.786 70 S HN 0.406 nan 8.310 nan 0.000 0.492 71 D N 0.973 121.471 120.400 0.163 0.000 2.350 71 D HA 0.015 4.655 4.640 0.000 0.000 0.216 71 D C 1.385 177.746 176.300 0.102 0.000 0.968 71 D CA 0.614 54.706 54.000 0.154 0.000 0.894 71 D CB -0.497 40.328 40.800 0.043 0.000 0.909 71 D HN 0.501 nan 8.370 nan 0.000 0.520 72 C N 1.367 120.735 119.300 0.115 0.000 2.500 72 C HA -0.041 4.419 4.460 0.000 0.000 0.273 72 C C 2.491 177.594 174.990 0.188 0.000 1.428 72 C CA -0.307 58.760 59.018 0.082 0.000 1.766 72 C CB -1.366 26.380 27.740 0.010 0.000 1.817 72 C HN 0.506 nan 8.230 nan 0.000 0.543 73 H N 2.481 121.640 119.070 0.149 0.000 2.321 73 H HA -0.173 4.383 4.556 -0.000 0.000 0.295 73 H C 0.891 176.301 175.328 0.136 0.000 1.102 73 H CA 2.263 58.397 56.048 0.143 0.000 1.266 73 H CB -0.643 29.173 29.762 0.090 0.000 1.363 73 H HN 0.535 nan 8.280 nan 0.000 0.492 74 D N 0.574 120.621 120.400 -0.587 0.000 2.501 74 D HA 0.372 5.012 4.640 0.000 0.000 0.226 74 D C 0.367 176.599 176.300 -0.114 0.000 1.198 74 D CA -0.074 53.732 54.000 -0.324 0.000 0.830 74 D CB -0.265 40.279 40.800 -0.427 0.000 1.014 74 D HN 0.559 nan 8.370 nan 0.000 0.496 75 A N 0.445 123.284 122.820 0.031 0.000 2.462 75 A HA 0.197 4.517 4.320 0.000 0.000 0.243 75 A C 0.846 178.577 177.584 0.245 0.000 1.076 75 A CA -0.180 51.949 52.037 0.153 0.000 0.773 75 A CB 0.530 19.632 19.000 0.171 0.000 1.010 75 A HN 0.083 nan 8.150 nan 0.000 0.493 76 D N -0.081 120.462 120.400 0.238 0.000 2.277 76 D HA 0.125 4.765 4.640 0.000 0.000 0.209 76 D C -0.182 176.283 176.300 0.274 0.000 0.970 76 D CA 0.923 55.063 54.000 0.233 0.000 0.874 76 D CB 0.268 41.300 40.800 0.387 0.000 0.982 76 D HN 0.324 nan 8.370 nan 0.000 0.504 77 L N 0.739 122.176 121.223 0.357 0.000 2.464 77 L HA 0.349 4.689 4.340 0.000 0.000 0.266 77 L C -1.557 175.394 176.870 0.135 0.000 0.965 77 L CA -0.723 54.282 54.840 0.275 0.000 0.833 77 L CB 2.495 44.775 42.059 0.369 0.000 1.296 77 L HN -0.361 nan 8.230 nan 0.000 0.405 78 V N 5.554 125.436 119.914 -0.054 0.000 2.357 78 V HA 0.536 4.656 4.120 0.000 0.000 0.284 78 V C -0.547 175.553 176.094 0.010 0.000 1.018 78 V CA -0.620 61.559 62.300 -0.201 0.000 0.841 78 V CB 1.842 33.242 31.823 -0.705 0.000 0.991 78 V HN 0.518 nan 8.190 nan 0.000 0.437 79 V N 6.905 126.846 119.914 0.044 0.000 2.370 79 V HA 0.489 4.609 4.120 0.000 0.000 0.283 79 V C -0.077 176.031 176.094 0.024 0.000 1.023 79 V CA -0.382 61.937 62.300 0.031 0.000 0.857 79 V CB 1.558 33.343 31.823 -0.064 0.000 0.985 79 V HN 0.668 nan 8.190 nan 0.000 0.443 80 I N 4.452 125.054 120.570 0.054 0.000 2.328 80 I HA 0.309 4.479 4.170 0.000 0.000 0.287 80 I C 0.102 176.262 176.117 0.071 0.000 1.012 80 I CA -0.098 61.216 61.300 0.023 0.000 1.195 80 I CB 1.157 39.107 38.000 -0.084 0.000 1.350 80 I HN 0.609 nan 8.210 nan 0.000 0.464 81 C N 5.270 124.596 119.300 0.042 0.000 2.849 81 C HA 0.518 4.978 4.460 0.000 0.000 0.271 81 C C 1.181 176.217 174.990 0.078 0.000 1.519 81 C CA -0.545 58.514 59.018 0.068 0.000 1.783 81 C CB -1.026 26.739 27.740 0.041 0.000 2.869 81 C HN 0.781 nan 8.230 nan 0.000 0.527 82 A N 0.767 123.629 122.820 0.071 0.000 2.327 82 A HA 0.751 5.071 4.320 0.000 0.000 0.283 82 A C 0.452 178.123 177.584 0.144 0.000 1.127 82 A CA 0.626 52.700 52.037 0.061 0.000 0.810 82 A CB 0.031 19.022 19.000 -0.014 0.000 1.066 82 A HN 1.334 nan 8.150 nan 0.000 0.492 83 G N 0.056 108.920 108.800 0.107 0.000 3.088 83 G HA2 0.530 4.490 3.960 0.000 0.000 0.620 83 G HA3 0.530 4.490 3.960 0.000 0.000 0.620 83 G C -0.198 174.748 174.900 0.077 0.000 1.375 83 G CA -0.176 44.992 45.100 0.114 0.000 1.016 83 G HN 2.060 nan 8.290 nan 0.000 0.590 84 A N 1.668 124.521 122.820 0.055 0.000 2.565 84 A HA 0.696 5.016 4.320 0.000 0.000 0.237 84 A C 1.468 179.079 177.584 0.044 0.000 1.053 84 A CA 1.264 53.325 52.037 0.041 0.000 0.755 84 A CB 0.219 19.237 19.000 0.030 0.000 0.980 84 A HN 2.559 nan 8.150 nan 0.000 0.506 85 A N 2.235 125.079 122.820 0.041 0.000 2.547 85 A HA 0.281 4.601 4.320 0.000 0.000 0.233 85 A C 0.760 178.363 177.584 0.032 0.000 1.067 85 A CA 0.276 52.337 52.037 0.041 0.000 0.763 85 A CB -0.066 18.958 19.000 0.041 0.000 1.007 85 A HN 0.987 nan 8.150 nan 0.000 0.506 86 Q N 0.667 120.484 119.800 0.030 0.000 2.286 86 Q HA 0.043 4.383 4.340 0.000 0.000 0.290 86 Q C 0.129 176.141 176.000 0.020 0.000 1.049 86 Q CA 0.464 56.281 55.803 0.023 0.000 0.923 86 Q CB 0.380 29.130 28.738 0.019 0.000 1.183 86 Q HN 0.604 nan 8.270 nan 0.000 0.383 87 K N 5.344 125.754 120.400 0.017 0.000 2.249 87 K HA 0.288 4.608 4.320 0.000 0.000 0.280 87 K C -2.365 174.244 176.600 0.016 0.000 1.033 87 K CA -1.869 54.426 56.287 0.015 0.000 0.946 87 K CB 0.675 33.183 32.500 0.013 0.000 1.005 87 K HN 0.417 nan 8.250 nan 0.000 0.469 88 P HA -0.038 nan 4.420 nan 0.000 0.262 88 P C 0.283 177.593 177.300 0.018 0.000 1.182 88 P CA 0.961 64.074 63.100 0.021 0.000 0.761 88 P CB 0.547 32.259 31.700 0.020 0.000 0.795 89 G N 1.824 110.636 108.800 0.019 0.000 2.253 89 G HA2 -0.289 3.671 3.960 0.000 0.000 0.251 89 G HA3 -0.289 3.671 3.960 0.000 0.000 0.251 89 G C 0.280 175.186 174.900 0.010 0.000 0.998 89 G CA 0.073 45.181 45.100 0.014 0.000 0.621 89 G HN 0.657 nan 8.290 nan 0.000 0.524 90 E N 2.237 122.443 120.200 0.011 0.000 2.376 90 E HA 0.422 4.772 4.350 0.000 0.000 0.266 90 E C 1.189 177.793 176.600 0.006 0.000 1.009 90 E CA 0.290 56.695 56.400 0.009 0.000 0.902 90 E CB 0.277 29.983 29.700 0.011 0.000 0.972 90 E HN 0.467 nan 8.360 nan 0.000 0.439 91 T N 1.937 116.493 114.554 0.003 0.000 2.900 91 T HA 0.031 4.381 4.350 0.000 0.000 0.307 91 T C 1.160 175.858 174.700 -0.004 0.000 1.065 91 T CA -0.359 61.740 62.100 -0.001 0.000 1.105 91 T CB 1.438 70.304 68.868 -0.003 0.000 0.979 91 T HN 0.748 nan 8.240 nan 0.000 0.544 92 R N 1.315 121.809 120.500 -0.010 0.000 2.083 92 R HA -0.072 4.268 4.340 0.000 0.000 0.237 92 R C 2.322 178.611 176.300 -0.018 0.000 1.137 92 R CA 1.634 57.724 56.100 -0.016 0.000 0.951 92 R CB -0.581 29.704 30.300 -0.025 0.000 0.851 92 R HN 0.782 nan 8.270 nan 0.000 0.434 93 L N 0.920 122.133 121.223 -0.017 0.000 2.131 93 L HA -0.176 4.164 4.340 0.000 0.000 0.210 93 L C 1.847 178.713 176.870 -0.008 0.000 1.092 93 L CA 1.983 56.814 54.840 -0.016 0.000 0.759 93 L CB -0.290 41.760 42.059 -0.015 0.000 0.903 93 L HN 0.327 nan 8.230 nan 0.000 0.435 94 D N -0.829 119.569 120.400 -0.004 0.000 2.117 94 D HA -0.234 4.406 4.640 0.000 0.000 0.198 94 D C 2.082 178.386 176.300 0.005 0.000 0.982 94 D CA 1.021 55.023 54.000 0.002 0.000 0.828 94 D CB 0.049 40.852 40.800 0.004 0.000 0.967 94 D HN 0.244 nan 8.370 nan 0.000 0.464 95 L N -0.123 121.102 121.223 0.002 0.000 2.046 95 L HA -0.090 4.250 4.340 0.000 0.000 0.208 95 L C 2.201 179.070 176.870 -0.000 0.000 1.077 95 L CA 1.291 56.134 54.840 0.005 0.000 0.747 95 L CB -0.445 41.614 42.059 0.001 0.000 0.896 95 L HN 0.008 nan 8.230 nan 0.000 0.432 96 V N -0.924 118.983 119.914 -0.013 0.000 2.295 96 V HA -0.299 3.821 4.120 0.000 0.000 0.246 96 V C 2.775 178.868 176.094 -0.001 0.000 1.049 96 V CA 1.867 64.153 62.300 -0.024 0.000 1.024 96 V CB -0.906 30.896 31.823 -0.035 0.000 0.648 96 V HN 0.691 nan 8.190 nan 0.000 0.447 97 S N -0.253 115.452 115.700 0.008 0.000 2.359 97 S HA -0.295 4.175 4.470 0.000 0.000 0.223 97 S C 2.084 176.706 174.600 0.037 0.000 1.039 97 S CA 2.089 60.303 58.200 0.023 0.000 1.042 97 S CB -0.281 62.929 63.200 0.016 0.000 0.915 97 S HN 0.634 nan 8.310 nan 0.000 0.439 98 K N 0.671 121.091 120.400 0.033 0.000 2.057 98 K HA -0.024 4.296 4.320 0.000 0.000 0.206 98 K C 2.162 178.807 176.600 0.075 0.000 1.050 98 K CA 1.660 57.974 56.287 0.046 0.000 0.935 98 K CB -0.418 32.105 32.500 0.039 0.000 0.715 98 K HN 0.547 nan 8.250 nan 0.000 0.439 99 N N 0.782 119.525 118.700 0.070 0.000 2.270 99 N HA -0.051 4.689 4.740 0.000 0.000 0.181 99 N C 1.871 177.479 175.510 0.163 0.000 1.016 99 N CA 0.327 53.446 53.050 0.115 0.000 0.870 99 N CB 0.010 38.515 38.487 0.030 0.000 0.979 99 N HN 0.045 nan 8.380 nan 0.000 0.431 100 L N 1.393 122.679 121.223 0.106 0.000 2.042 100 L HA -0.192 4.148 4.340 0.000 0.000 0.210 100 L C 2.195 179.209 176.870 0.239 0.000 1.076 100 L CA 1.342 56.305 54.840 0.205 0.000 0.749 100 L CB -0.266 41.895 42.059 0.170 0.000 0.893 100 L HN 0.134 nan 8.230 nan 0.000 0.432 101 K N 0.101 120.582 120.400 0.134 0.000 2.057 101 K HA -0.147 4.173 4.320 0.000 0.000 0.207 101 K C 2.055 178.700 176.600 0.076 0.000 1.049 101 K CA 1.301 57.628 56.287 0.067 0.000 0.931 101 K CB -0.163 32.361 32.500 0.040 0.000 0.714 101 K HN 0.244 nan 8.250 nan 0.000 0.440 102 I N 0.022 120.679 120.570 0.143 0.000 2.179 102 I HA -0.266 3.904 4.170 0.000 0.000 0.242 102 I C 1.977 178.177 176.117 0.139 0.000 1.088 102 I CA 1.286 62.668 61.300 0.136 0.000 1.357 102 I CB -0.217 37.897 38.000 0.190 0.000 1.051 102 I HN 0.042 nan 8.210 nan 0.000 0.409 103 F N 1.246 121.236 119.950 0.066 0.000 2.186 103 F HA -0.199 4.328 4.527 0.000 0.000 0.299 103 F C 2.504 178.332 175.800 0.048 0.000 1.090 103 F CA 1.445 59.512 58.000 0.112 0.000 1.307 103 F CB -0.507 38.614 39.000 0.202 0.000 1.019 103 F HN -0.088 nan 8.300 nan 0.000 0.489 104 K N 0.048 120.455 120.400 0.013 0.000 2.063 104 K HA -0.170 4.150 4.320 0.000 0.000 0.208 104 K C 2.436 178.858 176.600 -0.298 0.000 1.048 104 K CA 1.629 57.584 56.287 -0.554 0.000 0.928 104 K CB -0.625 31.472 32.500 -0.672 0.000 0.713 104 K HN 0.115 nan 8.250 nan 0.000 0.442 105 S N -0.237 115.359 115.700 -0.173 0.000 2.338 105 S HA -0.071 4.399 4.470 0.000 0.000 0.218 105 S C 1.934 176.417 174.600 -0.194 0.000 1.032 105 S CA 1.398 59.500 58.200 -0.162 0.000 0.999 105 S CB -0.367 62.771 63.200 -0.103 0.000 0.905 105 S HN 0.363 nan 8.310 nan 0.000 0.439 106 I N 1.205 121.683 120.570 -0.154 0.000 2.127 106 I HA -0.158 4.012 4.170 0.000 0.000 0.241 106 I C 2.375 178.412 176.117 -0.133 0.000 1.075 106 I CA 1.286 62.500 61.300 -0.144 0.000 1.334 106 I CB -0.502 37.390 38.000 -0.180 0.000 1.040 106 I HN 0.213 nan 8.210 nan 0.000 0.405 107 V N 1.026 120.871 119.914 -0.114 0.000 2.343 107 V HA -0.218 3.902 4.120 0.000 0.000 0.247 107 V C 2.582 178.668 176.094 -0.013 0.000 1.051 107 V CA 2.143 64.416 62.300 -0.046 0.000 1.036 107 V CB -1.413 30.379 31.823 -0.052 0.000 0.654 107 V HN 0.600 nan 8.190 nan 0.000 0.451 108 G N -0.299 108.439 108.800 -0.103 0.000 2.446 108 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 108 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 108 G C 1.473 176.292 174.900 -0.136 0.000 1.168 108 G CA 0.768 45.800 45.100 -0.113 0.000 0.771 108 G HN 0.491 nan 8.290 nan 0.000 0.551 109 E N 0.300 120.326 120.200 -0.289 0.000 2.152 109 E HA -0.035 4.315 4.350 0.000 0.000 0.192 109 E C 2.867 179.329 176.600 -0.230 0.000 0.983 109 E CA 0.439 56.568 56.400 -0.452 0.000 0.818 109 E CB -0.493 28.482 29.700 -1.208 0.000 0.758 109 E HN 0.324 nan 8.360 nan 0.000 0.467 110 V N 1.504 121.373 119.914 -0.074 0.000 2.261 110 V HA -0.260 3.860 4.120 0.000 0.000 0.246 110 V C 2.344 178.553 176.094 0.191 0.000 1.047 110 V CA 1.525 63.901 62.300 0.126 0.000 1.015 110 V CB -0.401 31.516 31.823 0.158 0.000 0.642 110 V HN 0.251 nan 8.190 nan 0.000 0.446 111 M N -0.075 119.656 119.600 0.219 0.000 2.213 111 M HA -0.066 4.414 4.480 0.000 0.000 0.263 111 M C 2.307 178.700 176.300 0.154 0.000 1.062 111 M CA 1.914 57.363 55.300 0.249 0.000 1.105 111 M CB -1.631 31.097 32.600 0.214 0.000 1.385 111 M HN 0.399 nan 8.290 nan 0.000 0.417 112 A N 0.278 123.148 122.820 0.083 0.000 2.067 112 A HA -0.085 4.235 4.320 0.000 0.000 0.219 112 A C 2.323 179.956 177.584 0.081 0.000 1.158 112 A CA 1.770 53.837 52.037 0.051 0.000 0.661 112 A CB -0.802 18.196 19.000 -0.004 0.000 0.801 112 A HN 0.607 nan 8.150 nan 0.000 0.452 113 S N -0.931 114.845 115.700 0.126 0.000 2.555 113 S HA -0.048 4.422 4.470 0.000 0.000 0.230 113 S C 0.835 175.551 174.600 0.192 0.000 0.978 113 S CA 0.957 59.256 58.200 0.166 0.000 0.934 113 S CB -0.222 63.108 63.200 0.216 0.000 0.766 113 S HN 0.526 nan 8.310 nan 0.000 0.533 114 K N -0.777 119.730 120.400 0.178 0.000 3.423 114 K HA -0.182 4.138 4.320 0.000 0.000 0.306 114 K C -0.089 176.621 176.600 0.182 0.000 1.331 114 K CA 0.659 57.038 56.287 0.154 0.000 0.905 114 K CB -2.836 29.737 32.500 0.121 0.000 1.332 114 K HN 0.558 nan 8.250 nan 0.000 0.473 115 F N 2.934 122.926 119.950 0.070 0.000 2.623 115 F HA -0.042 4.485 4.527 -0.000 0.000 0.381 115 F C 0.799 176.604 175.800 0.008 0.000 1.081 115 F CA 0.970 58.980 58.000 0.018 0.000 1.293 115 F CB 0.376 39.372 39.000 -0.006 0.000 1.006 115 F HN 0.133 nan 8.300 nan 0.000 0.578 116 D N 4.179 124.104 120.400 -0.792 0.000 3.100 116 D HA 0.294 4.934 4.640 0.000 0.000 0.350 116 D C 0.140 175.929 176.300 -0.852 0.000 1.310 116 D CA 0.324 53.933 54.000 -0.652 0.000 0.741 116 D CB -0.120 40.519 40.800 -0.269 0.000 1.248 116 D HN 0.664 nan 8.370 nan 0.000 0.527 117 G N -0.322 107.458 108.800 -1.700 0.000 3.247 117 G HA2 0.611 4.571 3.960 0.000 0.000 0.163 117 G HA3 0.611 4.571 3.960 0.000 0.000 0.163 117 G C -0.394 174.247 174.900 -0.431 0.000 1.206 117 G CA -0.452 44.131 45.100 -0.862 0.000 0.918 117 G HN 0.181 nan 8.290 nan 0.000 0.625 118 I N 0.147 120.691 120.570 -0.043 0.000 2.569 118 I HA 0.415 4.585 4.170 0.000 0.000 0.296 118 I C -1.279 174.936 176.117 0.163 0.000 1.028 118 I CA -0.486 60.867 61.300 0.088 0.000 1.082 118 I CB 2.356 40.374 38.000 0.029 0.000 1.264 118 I HN 0.125 nan 8.210 nan 0.000 0.429 119 F N 5.639 125.755 119.950 0.277 0.000 2.421 119 F HA 0.508 5.035 4.527 0.000 0.000 0.337 119 F C -0.264 175.613 175.800 0.128 0.000 1.105 119 F CA -0.627 57.491 58.000 0.198 0.000 1.049 119 F CB 1.568 40.677 39.000 0.182 0.000 1.139 119 F HN 0.174 nan 8.300 nan 0.000 0.479 120 L N 4.562 125.953 121.223 0.280 0.000 2.349 120 L HA 0.688 5.028 4.340 0.000 0.000 0.278 120 L C -1.332 175.624 176.870 0.143 0.000 0.996 120 L CA -0.626 54.312 54.840 0.163 0.000 0.825 120 L CB 1.458 43.567 42.059 0.082 0.000 1.243 120 L HN 0.323 nan 8.230 nan 0.000 0.412 121 V N 5.272 125.262 119.914 0.126 0.000 2.435 121 V HA 0.720 4.840 4.120 0.000 0.000 0.290 121 V C 0.725 176.857 176.094 0.063 0.000 1.030 121 V CA 0.244 62.630 62.300 0.143 0.000 0.881 121 V CB 1.020 32.926 31.823 0.138 0.000 0.983 121 V HN 0.942 nan 8.190 nan 0.000 0.445 122 A N 2.815 125.679 122.820 0.073 0.000 2.127 122 A HA 0.249 4.569 4.320 0.000 0.000 0.204 122 A C 1.138 178.755 177.584 0.057 0.000 1.243 122 A CA 0.194 52.245 52.037 0.023 0.000 0.887 122 A CB -0.001 18.993 19.000 -0.010 0.000 0.933 122 A HN 0.667 nan 8.150 nan 0.000 0.479 123 T N 2.578 117.212 114.554 0.135 0.000 2.933 123 T HA 0.086 4.436 4.350 0.000 0.000 0.306 123 T C 0.023 174.735 174.700 0.021 0.000 1.045 123 T CA 0.140 62.316 62.100 0.126 0.000 1.143 123 T CB 0.096 69.141 68.868 0.296 0.000 1.003 123 T HN 0.325 nan 8.240 nan 0.000 0.540 124 N N 3.544 122.266 118.700 0.036 0.000 2.509 124 N HA 0.300 5.040 4.740 0.000 0.000 0.287 124 N C -2.439 173.049 175.510 -0.037 0.000 1.121 124 N CA -1.779 51.283 53.050 0.021 0.000 0.977 124 N CB 1.036 39.560 38.487 0.062 0.000 1.167 124 N HN 0.361 nan 8.380 nan 0.000 0.476 125 P HA 0.031 nan 4.420 nan 0.000 0.281 125 P C 0.935 178.196 177.300 -0.065 0.000 1.286 125 P CA -0.147 62.931 63.100 -0.036 0.000 0.772 125 P CB 1.143 32.809 31.700 -0.056 0.000 0.862 126 V N 3.828 123.741 119.914 -0.001 0.000 2.407 126 V HA -0.199 3.921 4.120 0.000 0.000 0.248 126 V C 1.662 177.716 176.094 -0.066 0.000 1.055 126 V CA 2.052 64.327 62.300 -0.042 0.000 1.049 126 V CB -0.616 31.197 31.823 -0.017 0.000 0.662 126 V HN 0.447 nan 8.190 nan 0.000 0.455 127 D N -0.043 120.346 120.400 -0.018 0.000 2.117 127 D HA -0.121 4.519 4.640 0.000 0.000 0.198 127 D C 2.175 178.452 176.300 -0.037 0.000 0.982 127 D CA 1.400 55.404 54.000 0.007 0.000 0.828 127 D CB -0.021 40.796 40.800 0.027 0.000 0.967 127 D HN 0.387 nan 8.370 nan 0.000 0.464 128 I N 1.255 121.774 120.570 -0.084 0.000 2.179 128 I HA -0.185 3.985 4.170 0.000 0.000 0.242 128 I C 2.613 178.621 176.117 -0.182 0.000 1.088 128 I CA 0.852 62.082 61.300 -0.117 0.000 1.357 128 I CB -1.029 36.893 38.000 -0.130 0.000 1.051 128 I HN 0.024 nan 8.210 nan 0.000 0.409 129 L N 0.369 121.416 121.223 -0.295 0.000 2.217 129 L HA -0.080 4.260 4.340 0.000 0.000 0.211 129 L C 2.737 179.354 176.870 -0.421 0.000 1.107 129 L CA 0.855 55.379 54.840 -0.527 0.000 0.783 129 L CB -0.607 40.912 42.059 -0.900 0.000 0.919 129 L HN 0.155 nan 8.230 nan 0.000 0.442 130 A N -0.346 122.267 122.820 -0.346 0.000 1.873 130 A HA -0.280 4.040 4.320 0.000 0.000 0.215 130 A C 2.189 179.322 177.584 -0.751 0.000 1.186 130 A CA 1.398 53.130 52.037 -0.508 0.000 0.616 130 A CB -0.874 17.783 19.000 -0.572 0.000 0.823 130 A HN 0.434 nan 8.150 nan 0.000 0.442 131 Y N 0.655 120.540 120.300 -0.693 0.000 2.128 131 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 131 Y C 2.665 178.436 175.900 -0.215 0.000 1.154 131 Y CA 1.613 59.537 58.100 -0.294 0.000 1.149 131 Y CB -0.370 38.083 38.460 -0.011 0.000 0.976 131 Y HN 0.325 nan 8.280 nan 0.000 0.505 132 A N -0.801 121.893 122.820 -0.210 0.000 1.902 132 A HA -0.203 4.117 4.320 0.000 0.000 0.217 132 A C 2.211 179.311 177.584 -0.808 0.000 1.181 132 A CA 2.286 53.928 52.037 -0.659 0.000 0.623 132 A CB -1.345 17.269 19.000 -0.643 0.000 0.818 132 A HN 0.507 nan 8.150 nan 0.000 0.443 133 T N -1.633 112.686 114.554 -0.392 0.000 2.788 133 T HA -0.192 4.158 4.350 0.000 0.000 0.268 133 T C 1.456 176.027 174.700 -0.215 0.000 1.044 133 T CA 1.522 63.469 62.100 -0.254 0.000 1.139 133 T CB -0.319 68.423 68.868 -0.211 0.000 0.867 133 T HN 0.764 nan 8.240 nan 0.000 0.454 134 W N 2.465 123.540 121.300 -0.376 0.000 2.355 134 W HA -0.065 4.595 4.660 -0.000 0.000 0.309 134 W C 1.917 178.297 176.519 -0.231 0.000 1.206 134 W CA 0.909 58.113 57.345 -0.234 0.000 1.284 134 W CB -0.205 29.145 29.460 -0.183 0.000 1.145 134 W HN -0.081 nan 8.180 nan 0.000 0.502 135 K N -0.099 119.967 120.400 -0.558 0.000 2.025 135 K HA -0.129 4.191 4.320 0.000 0.000 0.207 135 K C 1.924 178.369 176.600 -0.259 0.000 1.049 135 K CA 1.508 57.417 56.287 -0.631 0.000 0.933 135 K CB -1.528 30.663 32.500 -0.515 0.000 0.714 135 K HN 0.166 nan 8.250 nan 0.000 0.438 136 F N 1.650 121.484 119.950 -0.193 0.000 2.171 136 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 136 F C 2.602 178.329 175.800 -0.122 0.000 1.090 136 F CA 1.255 59.175 58.000 -0.133 0.000 1.293 136 F CB -1.395 37.549 39.000 -0.094 0.000 1.013 136 F HN 0.079 nan 8.300 nan 0.000 0.486 137 S N -0.814 114.911 115.700 0.042 0.000 2.446 137 S HA 0.224 4.694 4.470 0.000 0.000 0.225 137 S C 2.040 176.679 174.600 0.066 0.000 1.016 137 S CA 0.714 58.969 58.200 0.092 0.000 0.943 137 S CB -0.425 62.874 63.200 0.165 0.000 0.786 137 S HN 0.574 nan 8.310 nan 0.000 0.508 138 G N 1.000 109.760 108.800 -0.067 0.000 2.184 138 G HA2 -0.240 3.720 3.960 0.000 0.000 0.264 138 G HA3 -0.240 3.720 3.960 0.000 0.000 0.264 138 G C 0.033 174.925 174.900 -0.014 0.000 0.975 138 G CA 0.498 45.541 45.100 -0.095 0.000 0.642 138 G HN 0.554 nan 8.290 nan 0.000 0.536 139 L N 1.039 122.318 121.223 0.094 0.000 2.466 139 L HA 0.389 4.729 4.340 0.000 0.000 0.257 139 L C -1.398 175.641 176.870 0.281 0.000 1.189 139 L CA -1.998 52.958 54.840 0.193 0.000 0.813 139 L CB 0.307 42.544 42.059 0.296 0.000 1.118 139 L HN -0.079 nan 8.230 nan 0.000 0.471 140 P HA 0.007 nan 4.420 nan 0.000 0.269 140 P C -0.131 177.365 177.300 0.327 0.000 1.215 140 P CA -0.322 62.945 63.100 0.278 0.000 0.780 140 P CB 0.378 32.163 31.700 0.143 0.000 0.898 141 K N 1.555 122.093 120.400 0.231 0.000 2.152 141 K HA -0.222 4.098 4.320 0.000 0.000 0.206 141 K C 1.025 177.614 176.600 -0.019 0.000 1.048 141 K CA 1.685 57.900 56.287 -0.119 0.000 0.933 141 K CB -0.422 31.811 32.500 -0.445 0.000 0.721 141 K HN 0.203 nan 8.250 nan 0.000 0.447 142 E N 0.884 121.096 120.200 0.020 0.000 2.209 142 E HA -0.079 4.271 4.350 0.000 0.000 0.196 142 E C 1.438 178.078 176.600 0.066 0.000 0.993 142 E CA 1.017 57.428 56.400 0.019 0.000 0.819 142 E CB 0.057 29.764 29.700 0.011 0.000 0.745 142 E HN 0.303 nan 8.360 nan 0.000 0.477 143 R N 0.006 120.581 120.500 0.125 0.000 2.427 143 R HA 0.206 4.546 4.340 0.000 0.000 0.262 143 R C -0.648 175.814 176.300 0.270 0.000 0.943 143 R CA 0.032 56.224 56.100 0.154 0.000 1.081 143 R CB 0.963 31.338 30.300 0.125 0.000 1.166 143 R HN -0.053 nan 8.270 nan 0.000 0.534 144 V N 2.106 122.193 119.914 0.287 0.000 2.525 144 V HA 0.453 4.573 4.120 0.000 0.000 0.299 144 V C -0.417 175.857 176.094 0.299 0.000 1.034 144 V CA -0.645 61.855 62.300 0.333 0.000 0.863 144 V CB 2.274 34.304 31.823 0.345 0.000 0.999 144 V HN 0.071 nan 8.190 nan 0.000 0.423 145 I N 3.446 124.158 120.570 0.236 0.000 2.533 145 I HA 0.690 4.860 4.170 0.000 0.000 0.290 145 I C 0.575 176.774 176.117 0.137 0.000 1.056 145 I CA -0.517 60.907 61.300 0.206 0.000 1.057 145 I CB 2.313 40.395 38.000 0.137 0.000 1.240 145 I HN 0.696 nan 8.210 nan 0.000 0.423 146 G N 1.937 110.815 108.800 0.129 0.000 2.389 146 G HA2 0.365 4.325 3.960 0.000 0.000 0.328 146 G HA3 0.365 4.325 3.960 0.000 0.000 0.328 146 G C 0.860 175.780 174.900 0.034 0.000 1.133 146 G CA -0.164 44.965 45.100 0.049 0.000 0.891 146 G HN 0.736 nan 8.290 nan 0.000 0.485 147 S N 1.215 116.906 115.700 -0.015 0.000 2.400 147 S HA 0.096 4.566 4.470 0.000 0.000 0.232 147 S C 2.019 176.575 174.600 -0.074 0.000 1.025 147 S CA 1.248 59.418 58.200 -0.049 0.000 0.993 147 S CB -0.864 62.283 63.200 -0.088 0.000 0.808 147 S HN 2.333 nan 8.310 nan 0.000 0.478 148 G N 1.505 110.246 108.800 -0.098 0.000 2.611 148 G HA2 -0.391 3.570 3.960 0.000 0.000 0.301 148 G HA3 -0.391 3.570 3.960 0.000 0.000 0.301 148 G C 0.681 175.519 174.900 -0.103 0.000 1.233 148 G CA 1.517 46.584 45.100 -0.055 0.000 0.993 148 G HN 1.382 nan 8.290 nan 0.000 0.553 149 T N -0.875 113.687 114.554 0.014 0.000 3.278 149 T HA 0.437 4.787 4.350 0.000 0.000 0.251 149 T C 2.106 176.834 174.700 0.046 0.000 1.039 149 T CA 0.967 63.106 62.100 0.064 0.000 0.935 149 T CB 0.289 69.213 68.868 0.093 0.000 1.034 149 T HN 0.828 nan 8.240 nan 0.000 0.575 150 I N 0.825 121.399 120.570 0.008 0.000 2.248 150 I HA -0.090 4.080 4.170 0.000 0.000 0.248 150 I C 1.798 177.942 176.117 0.045 0.000 1.107 150 I CA 1.097 62.413 61.300 0.027 0.000 1.373 150 I CB -0.221 37.788 38.000 0.015 0.000 1.055 150 I HN 0.373 nan 8.210 nan 0.000 0.418 151 L N 0.018 121.258 121.223 0.028 0.000 2.127 151 L HA -0.042 4.298 4.340 0.000 0.000 0.203 151 L C 1.841 178.780 176.870 0.115 0.000 1.080 151 L CA 1.789 56.670 54.840 0.069 0.000 0.768 151 L CB -0.990 41.103 42.059 0.056 0.000 0.924 151 L HN 0.259 nan 8.230 nan 0.000 0.444 152 D N -0.783 119.703 120.400 0.144 0.000 2.117 152 D HA -0.172 4.468 4.640 0.000 0.000 0.197 152 D C 2.151 178.542 176.300 0.153 0.000 0.987 152 D CA 1.567 55.657 54.000 0.150 0.000 0.829 152 D CB -0.140 40.757 40.800 0.161 0.000 0.961 152 D HN 0.264 nan 8.370 nan 0.000 0.460 153 S N 0.223 116.008 115.700 0.142 0.000 2.370 153 S HA -0.198 4.272 4.470 0.000 0.000 0.226 153 S C 2.137 176.841 174.600 0.172 0.000 1.033 153 S CA 1.111 59.417 58.200 0.177 0.000 1.011 153 S CB -0.439 62.841 63.200 0.134 0.000 0.852 153 S HN 0.389 nan 8.310 nan 0.000 0.457 154 A N 1.744 124.639 122.820 0.125 0.000 1.902 154 A HA -0.117 4.203 4.320 0.000 0.000 0.217 154 A C 2.146 179.798 177.584 0.114 0.000 1.181 154 A CA 1.398 53.497 52.037 0.103 0.000 0.623 154 A CB -0.481 18.570 19.000 0.085 0.000 0.818 154 A HN 0.416 nan 8.150 nan 0.000 0.443 155 R N -1.936 118.644 120.500 0.133 0.000 2.083 155 R HA -0.135 4.205 4.340 0.000 0.000 0.237 155 R C 2.000 178.416 176.300 0.193 0.000 1.137 155 R CA 1.655 57.837 56.100 0.136 0.000 0.951 155 R CB -0.516 29.857 30.300 0.122 0.000 0.851 155 R HN 0.556 nan 8.270 nan 0.000 0.434 156 F N 1.726 121.698 119.950 0.036 0.000 2.102 156 F HA -0.135 4.392 4.527 0.000 0.000 0.298 156 F C 2.077 177.891 175.800 0.023 0.000 1.105 156 F CA 1.477 59.489 58.000 0.021 0.000 1.239 156 F CB -0.183 38.810 39.000 -0.012 0.000 0.991 156 F HN -0.167 nan 8.300 nan 0.000 0.474 157 R N -0.142 120.365 120.500 0.012 0.000 2.081 157 R HA -0.149 4.191 4.340 0.000 0.000 0.235 157 R C 2.318 178.601 176.300 -0.028 0.000 1.131 157 R CA 1.313 57.361 56.100 -0.087 0.000 0.960 157 R CB -0.832 29.458 30.300 -0.018 0.000 0.856 157 R HN 0.318 nan 8.270 nan 0.000 0.436 158 L N 1.307 122.548 121.223 0.030 0.000 1.989 158 L HA -0.194 4.146 4.340 0.000 0.000 0.211 158 L C 1.976 178.873 176.870 0.045 0.000 1.071 158 L CA 1.904 56.768 54.840 0.041 0.000 0.749 158 L CB -0.687 41.405 42.059 0.056 0.000 0.890 158 L HN 0.264 nan 8.230 nan 0.000 0.431 159 L N -0.523 120.739 121.223 0.064 0.000 2.083 159 L HA -0.260 4.080 4.340 0.000 0.000 0.209 159 L C 2.690 179.604 176.870 0.074 0.000 1.083 159 L CA 0.988 55.877 54.840 0.082 0.000 0.752 159 L CB -0.455 41.687 42.059 0.138 0.000 0.899 159 L HN 0.279 nan 8.230 nan 0.000 0.433 160 L N -0.559 120.677 121.223 0.022 0.000 2.083 160 L HA -0.188 4.152 4.340 0.000 0.000 0.209 160 L C 2.862 179.835 176.870 0.172 0.000 1.083 160 L CA 1.439 56.338 54.840 0.099 0.000 0.752 160 L CB -0.620 41.383 42.059 -0.094 0.000 0.899 160 L HN 0.399 nan 8.230 nan 0.000 0.433 161 S N -0.667 115.079 115.700 0.077 0.000 2.402 161 S HA -0.185 4.285 4.470 0.000 0.000 0.229 161 S C 1.706 176.355 174.600 0.082 0.000 1.021 161 S CA 1.112 59.359 58.200 0.080 0.000 0.974 161 S CB -0.242 62.981 63.200 0.039 0.000 0.800 161 S HN 0.496 nan 8.310 nan 0.000 0.484 162 E N 1.591 121.827 120.200 0.059 0.000 2.046 162 E HA 0.076 4.426 4.350 0.000 0.000 0.190 162 E C 2.526 179.124 176.600 -0.003 0.000 0.982 162 E CA 0.854 57.272 56.400 0.031 0.000 0.800 162 E CB -0.432 29.284 29.700 0.026 0.000 0.756 162 E HN 0.681 nan 8.360 nan 0.000 0.449 163 A N 0.533 123.340 122.820 -0.022 0.000 1.940 163 A HA -0.159 4.161 4.320 0.000 0.000 0.219 163 A C 1.578 178.921 177.584 -0.401 0.000 1.176 163 A CA 1.354 53.264 52.037 -0.212 0.000 0.631 163 A CB -0.422 18.432 19.000 -0.244 0.000 0.814 163 A HN 0.214 nan 8.150 nan 0.000 0.446 164 F N -1.558 118.396 119.950 0.007 0.000 2.682 164 F HA 0.216 4.742 4.527 -0.000 0.000 0.308 164 F C 0.439 176.238 175.800 -0.002 0.000 1.093 164 F CA 0.010 58.011 58.000 0.001 0.000 1.244 164 F CB 0.455 39.452 39.000 -0.005 0.000 1.052 164 F HN 0.209 nan 8.300 nan 0.000 0.573 165 D N 1.548 122.016 120.400 0.113 0.000 2.705 165 D HA -0.153 4.487 4.640 0.000 0.000 0.240 165 D C -0.606 175.739 176.300 0.074 0.000 1.137 165 D CA 0.887 54.928 54.000 0.069 0.000 0.677 165 D CB -0.857 39.969 40.800 0.043 0.000 1.049 165 D HN 0.201 nan 8.370 nan 0.000 0.427 166 V N -3.518 116.442 119.914 0.078 0.000 3.160 166 V HA 0.955 5.075 4.120 0.000 0.000 0.310 166 V C 0.438 176.552 176.094 0.033 0.000 1.181 166 V CA -0.624 61.706 62.300 0.050 0.000 1.047 166 V CB 1.644 33.492 31.823 0.042 0.000 1.068 166 V HN 0.502 nan 8.190 nan 0.000 0.441 167 A N 1.764 124.596 122.820 0.020 0.000 2.565 167 A HA 0.433 4.753 4.320 0.000 0.000 0.237 167 A C -1.222 176.369 177.584 0.011 0.000 1.053 167 A CA -0.055 51.990 52.037 0.014 0.000 0.755 167 A CB -0.578 18.428 19.000 0.009 0.000 0.980 167 A HN 0.865 nan 8.150 nan 0.000 0.506 168 P HA -0.143 nan 4.420 nan 0.000 0.218 168 P C 1.261 178.563 177.300 0.003 0.000 1.148 168 P CA 1.233 64.338 63.100 0.008 0.000 0.822 168 P CB 0.043 31.753 31.700 0.016 0.000 0.784 169 R N -0.842 119.662 120.500 0.007 0.000 2.285 169 R HA 0.048 4.388 4.340 0.000 0.000 0.213 169 R C 1.614 177.914 176.300 -0.001 0.000 1.068 169 R CA 0.920 57.024 56.100 0.007 0.000 1.004 169 R CB -0.405 29.901 30.300 0.010 0.000 0.873 169 R HN 0.166 nan 8.270 nan 0.000 0.467 170 S N -0.115 115.580 115.700 -0.009 0.000 2.556 170 S HA 0.103 4.573 4.470 0.000 0.000 0.216 170 S C 0.237 174.811 174.600 -0.045 0.000 0.970 170 S CA -0.112 58.076 58.200 -0.020 0.000 0.912 170 S CB 0.761 63.951 63.200 -0.017 0.000 0.790 170 S HN -0.079 nan 8.310 nan 0.000 0.504 171 V N 2.979 122.864 119.914 -0.049 0.000 2.364 171 V HA 0.301 4.421 4.120 0.000 0.000 0.272 171 V C -0.407 175.637 176.094 -0.083 0.000 1.036 171 V CA -0.776 61.468 62.300 -0.093 0.000 0.880 171 V CB 1.287 33.051 31.823 -0.098 0.000 0.991 171 V HN 0.104 nan 8.190 nan 0.000 0.460 172 D N 4.406 124.737 120.400 -0.115 0.000 2.412 172 D HA 0.679 5.319 4.640 0.000 0.000 0.224 172 D C -0.234 175.967 176.300 -0.165 0.000 1.093 172 D CA 0.208 54.170 54.000 -0.063 0.000 0.850 172 D CB 1.342 42.133 40.800 -0.016 0.000 1.046 172 D HN 0.786 nan 8.370 nan 0.000 0.507 173 A N 3.574 126.385 122.820 -0.015 0.000 2.604 173 A HA 0.688 5.008 4.320 0.000 0.000 0.295 173 A C -1.216 176.505 177.584 0.229 0.000 1.067 173 A CA -0.772 51.268 52.037 0.005 0.000 0.683 173 A CB 1.511 20.295 19.000 -0.361 0.000 1.281 173 A HN 0.460 nan 8.150 nan 0.000 0.407 174 Q N 0.950 120.966 119.800 0.360 0.000 2.379 174 Q HA 0.581 4.921 4.340 0.000 0.000 0.278 174 Q C -1.335 174.751 176.000 0.144 0.000 1.068 174 Q CA -0.828 55.123 55.803 0.248 0.000 0.816 174 Q CB 2.594 31.425 28.738 0.154 0.000 1.387 174 Q HN 0.597 nan 8.270 nan 0.000 0.413 175 I N 3.516 124.125 120.570 0.066 0.000 2.441 175 I HA 0.518 4.688 4.170 0.000 0.000 0.295 175 I C 0.093 176.217 176.117 0.011 0.000 0.994 175 I CA -0.550 60.719 61.300 -0.052 0.000 1.144 175 I CB 1.084 39.075 38.000 -0.015 0.000 1.314 175 I HN 0.661 nan 8.210 nan 0.000 0.445 176 I N 1.577 122.151 120.570 0.006 0.000 3.294 176 I HA 1.021 5.191 4.170 0.000 0.000 0.311 176 I C 0.383 176.561 176.117 0.103 0.000 1.111 176 I CA -0.699 60.643 61.300 0.070 0.000 0.976 176 I CB 2.093 40.121 38.000 0.048 0.000 1.260 176 I HN 0.690 nan 8.210 nan 0.000 0.474 177 G N 1.675 110.555 108.800 0.132 0.000 2.587 177 G HA2 -0.173 3.787 3.960 0.000 0.000 0.212 177 G HA3 -0.173 3.787 3.960 0.000 0.000 0.212 177 G C -0.591 174.276 174.900 -0.056 0.000 1.327 177 G CA 0.096 45.146 45.100 -0.084 0.000 0.898 177 G HN 1.205 nan 8.290 nan 0.000 0.551 178 E N -0.100 120.042 120.200 -0.096 0.000 2.442 178 E HA 0.186 4.536 4.350 0.000 0.000 0.262 178 E C 0.221 176.847 176.600 0.043 0.000 1.004 178 E CA -0.085 56.290 56.400 -0.041 0.000 0.928 178 E CB 0.238 29.888 29.700 -0.083 0.000 0.937 178 E HN 0.731 nan 8.360 nan 0.000 0.446 179 H N 3.428 122.484 119.070 -0.025 0.000 3.205 179 H HA 0.385 4.941 4.556 0.000 0.000 0.262 179 H C -0.084 175.235 175.328 -0.015 0.000 1.333 179 H CA 1.126 57.169 56.048 -0.008 0.000 1.499 179 H CB -0.249 29.512 29.762 -0.001 0.000 1.609 179 H HN 0.663 nan 8.280 nan 0.000 0.498 180 G N 3.200 111.875 108.800 -0.209 0.000 2.351 180 G HA2 -0.126 3.834 3.960 0.000 0.000 0.279 180 G HA3 -0.126 3.834 3.960 0.000 0.000 0.279 180 G C -0.100 174.741 174.900 -0.099 0.000 1.297 180 G CA -0.237 44.749 45.100 -0.190 0.000 0.886 180 G HN 0.337 nan 8.290 nan 0.000 0.493 181 D N -0.446 119.909 120.400 -0.074 0.000 2.263 181 D HA 0.045 4.685 4.640 0.000 0.000 0.208 181 D C 2.034 178.350 176.300 0.028 0.000 0.971 181 D CA 1.759 55.738 54.000 -0.035 0.000 0.867 181 D CB 0.229 41.009 40.800 -0.033 0.000 0.929 181 D HN 0.275 nan 8.370 nan 0.000 0.492 182 T N 0.135 114.699 114.554 0.017 0.000 3.105 182 T HA 0.017 4.367 4.350 0.000 0.000 0.253 182 T C 0.392 175.123 174.700 0.052 0.000 1.047 182 T CA -0.325 61.805 62.100 0.050 0.000 0.944 182 T CB 0.058 68.911 68.868 -0.024 0.000 1.016 182 T HN 0.299 nan 8.240 nan 0.000 0.544 183 E N 1.732 121.976 120.200 0.074 0.000 2.409 183 E HA 0.335 4.685 4.350 0.000 0.000 0.257 183 E C -0.368 176.307 176.600 0.124 0.000 1.150 183 E CA -0.466 55.990 56.400 0.093 0.000 0.942 183 E CB 0.475 30.242 29.700 0.112 0.000 0.979 183 E HN 0.384 nan 8.360 nan 0.000 0.447 184 L N -2.574 118.641 121.223 -0.014 0.000 2.445 184 L HA 0.628 4.968 4.340 0.000 0.000 0.262 184 L C -2.856 173.767 176.870 -0.412 0.000 0.974 184 L CA -2.796 51.879 54.840 -0.276 0.000 0.822 184 L CB 2.246 44.215 42.059 -0.151 0.000 1.339 184 L HN 0.357 nan 8.230 nan 0.000 0.409 185 P HA 0.170 nan 4.420 nan 0.000 0.284 185 P C -0.455 176.551 177.300 -0.490 0.000 1.253 185 P CA -0.298 62.244 63.100 -0.930 0.000 0.800 185 P CB 1.821 32.615 31.700 -1.511 0.000 0.961 186 V N 4.027 123.779 119.914 -0.269 0.000 2.125 186 V HA 0.090 4.210 4.120 0.000 0.000 0.263 186 V C 1.009 177.167 176.094 0.106 0.000 1.365 186 V CA -0.091 62.199 62.300 -0.017 0.000 1.276 186 V CB -1.150 30.710 31.823 0.062 0.000 1.350 186 V HN 0.650 nan 8.190 nan 0.000 0.487 187 W N 1.534 122.905 121.300 0.118 0.000 2.465 187 W HA -0.152 4.508 4.660 -0.000 0.000 0.268 187 W C 2.568 179.142 176.519 0.091 0.000 1.242 187 W CA 0.927 58.356 57.345 0.140 0.000 1.248 187 W CB 0.011 29.529 29.460 0.096 0.000 1.118 187 W HN 0.650 nan 8.180 nan 0.000 0.587 188 S N -1.486 114.391 115.700 0.295 0.000 2.507 188 S HA -0.238 4.232 4.470 0.000 0.000 0.235 188 S C 1.548 176.266 174.600 0.196 0.000 0.988 188 S CA 1.517 59.837 58.200 0.200 0.000 0.944 188 S CB -0.637 62.648 63.200 0.141 0.000 0.762 188 S HN 0.569 nan 8.310 nan 0.000 0.526 189 H N 0.490 119.627 119.070 0.113 0.000 2.788 189 H HA 0.490 5.046 4.556 -0.000 0.000 0.262 189 H C 0.762 176.128 175.328 0.064 0.000 0.968 189 H CA 0.305 56.395 56.048 0.069 0.000 1.218 189 H CB 0.025 29.816 29.762 0.049 0.000 1.443 189 H HN 0.453 nan 8.280 nan 0.000 0.478 190 A N 2.802 125.547 122.820 -0.126 0.000 2.522 190 A HA 0.151 4.471 4.320 0.000 0.000 0.256 190 A C 0.035 177.465 177.584 -0.256 0.000 1.086 190 A CA 0.351 52.231 52.037 -0.262 0.000 0.763 190 A CB -0.380 18.583 19.000 -0.061 0.000 1.024 190 A HN 0.812 nan 8.150 nan 0.000 0.502 191 N N 1.570 120.052 118.700 -0.363 0.000 2.591 191 N HA 0.455 5.195 4.740 0.000 0.000 0.263 191 N C -1.729 173.624 175.510 -0.262 0.000 1.308 191 N CA -0.684 52.200 53.050 -0.276 0.000 0.837 191 N CB 1.303 39.660 38.487 -0.216 0.000 1.548 191 N HN 0.343 nan 8.380 nan 0.000 0.493 192 I N 1.103 121.520 120.570 -0.255 0.000 2.382 192 I HA 0.376 4.546 4.170 0.000 0.000 0.285 192 I C 0.748 176.786 176.117 -0.131 0.000 1.007 192 I CA -0.508 60.677 61.300 -0.192 0.000 1.142 192 I CB 1.414 39.281 38.000 -0.223 0.000 1.289 192 I HN 0.904 nan 8.210 nan 0.000 0.453 193 A N 4.821 127.588 122.820 -0.089 0.000 2.748 193 A HA -0.139 4.181 4.320 0.000 0.000 0.297 193 A C 1.514 179.065 177.584 -0.056 0.000 1.508 193 A CA 1.133 53.136 52.037 -0.057 0.000 0.799 193 A CB -1.811 17.164 19.000 -0.042 0.000 1.011 193 A HN 1.736 nan 8.150 nan 0.000 0.500 194 G N -2.866 105.892 108.800 -0.070 0.000 2.213 194 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 194 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 194 G C 0.014 174.870 174.900 -0.073 0.000 0.991 194 G CA 0.485 45.551 45.100 -0.057 0.000 0.629 194 G HN 1.262 nan 8.290 nan 0.000 0.517 195 Q N 1.637 121.373 119.800 -0.106 0.000 2.271 195 Q HA 0.251 4.591 4.340 0.000 0.000 0.273 195 Q C -2.267 173.642 176.000 -0.151 0.000 1.051 195 Q CA -0.820 54.906 55.803 -0.127 0.000 0.901 195 Q CB 1.263 29.892 28.738 -0.183 0.000 1.174 195 Q HN 0.386 nan 8.270 nan 0.000 0.385 196 P HA 0.082 nan 4.420 nan 0.000 0.277 196 P C 0.421 177.688 177.300 -0.056 0.000 1.354 196 P CA 0.032 63.099 63.100 -0.055 0.000 0.891 196 P CB 0.377 32.068 31.700 -0.016 0.000 1.058 197 L N 2.838 124.020 121.223 -0.069 0.000 2.056 197 L HA -0.143 4.197 4.340 0.000 0.000 0.207 197 L C 2.611 179.571 176.870 0.150 0.000 1.078 197 L CA 1.571 56.373 54.840 -0.062 0.000 0.749 197 L CB -0.648 41.355 42.059 -0.093 0.000 0.901 197 L HN 0.328 nan 8.230 nan 0.000 0.433 198 K N -0.022 120.441 120.400 0.106 0.000 2.057 198 K HA -0.150 4.170 4.320 0.000 0.000 0.207 198 K C 2.014 178.553 176.600 -0.102 0.000 1.049 198 K CA 1.740 57.917 56.287 -0.183 0.000 0.931 198 K CB -0.004 32.295 32.500 -0.335 0.000 0.714 198 K HN 0.169 nan 8.250 nan 0.000 0.440 199 T N 1.924 116.461 114.554 -0.028 0.000 2.746 199 T HA -0.109 4.241 4.350 0.000 0.000 0.267 199 T C 1.790 176.499 174.700 0.016 0.000 1.039 199 T CA 1.343 63.433 62.100 -0.016 0.000 1.142 199 T CB -0.137 68.729 68.868 -0.004 0.000 0.866 199 T HN 0.157 nan 8.240 nan 0.000 0.444 200 L N 0.399 121.662 121.223 0.067 0.000 2.012 200 L HA -0.076 4.264 4.340 0.000 0.000 0.210 200 L C 2.502 179.450 176.870 0.130 0.000 1.073 200 L CA 1.217 56.138 54.840 0.135 0.000 0.748 200 L CB -0.640 41.572 42.059 0.256 0.000 0.891 200 L HN 0.251 nan 8.230 nan 0.000 0.431 201 L N -0.551 120.760 121.223 0.148 0.000 2.083 201 L HA -0.223 4.117 4.340 0.000 0.000 0.209 201 L C 2.501 179.356 176.870 -0.025 0.000 1.083 201 L CA 1.251 56.116 54.840 0.041 0.000 0.752 201 L CB -0.503 41.566 42.059 0.015 0.000 0.899 201 L HN 0.291 nan 8.230 nan 0.000 0.433 202 E N -0.241 119.931 120.200 -0.046 0.000 2.153 202 E HA -0.263 4.087 4.350 0.000 0.000 0.194 202 E C 2.154 178.735 176.600 -0.031 0.000 0.988 202 E CA 1.026 57.391 56.400 -0.058 0.000 0.811 202 E CB -0.016 29.642 29.700 -0.069 0.000 0.746 202 E HN 0.570 nan 8.360 nan 0.000 0.466 203 Q N 0.110 119.902 119.800 -0.013 0.000 2.378 203 Q HA 0.006 4.346 4.340 0.000 0.000 0.205 203 Q C 0.397 176.391 176.000 -0.009 0.000 0.954 203 Q CA 0.291 56.090 55.803 -0.006 0.000 0.901 203 Q CB 0.198 28.940 28.738 0.007 0.000 0.981 203 Q HN 0.089 nan 8.270 nan 0.000 0.483 204 R N 1.854 122.344 120.500 -0.016 0.000 2.679 204 R HA 0.134 4.474 4.340 0.000 0.000 0.269 204 R C -2.247 174.039 176.300 -0.024 0.000 1.076 204 R CA -1.577 54.509 56.100 -0.024 0.000 1.160 204 R CB -0.236 30.039 30.300 -0.043 0.000 1.054 204 R HN -0.006 nan 8.270 nan 0.000 0.507 205 P HA -0.053 nan 4.420 nan 0.000 0.271 205 P C -0.689 176.599 177.300 -0.021 0.000 1.220 205 P CA 0.270 63.359 63.100 -0.019 0.000 0.768 205 P CB 0.648 32.338 31.700 -0.017 0.000 0.848 206 E N 1.626 121.815 120.200 -0.018 0.000 2.539 206 E HA -0.202 4.148 4.350 0.000 0.000 0.253 206 E C 1.360 177.947 176.600 -0.022 0.000 1.145 206 E CA 1.157 57.547 56.400 -0.017 0.000 0.738 206 E CB -2.110 27.582 29.700 -0.012 0.000 1.308 206 E HN 0.817 nan 8.360 nan 0.000 0.409 207 G N 0.639 109.422 108.800 -0.029 0.000 2.422 207 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 207 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 207 G C 1.524 176.396 174.900 -0.048 0.000 1.146 207 G CA 1.061 46.137 45.100 -0.040 0.000 0.769 207 G HN 0.307 nan 8.290 nan 0.000 0.547 208 K N 0.503 120.875 120.400 -0.046 0.000 2.103 208 K HA 0.000 4.320 4.320 0.000 0.000 0.207 208 K C 2.910 179.498 176.600 -0.021 0.000 1.048 208 K CA 1.018 57.275 56.287 -0.050 0.000 0.930 208 K CB -0.194 32.282 32.500 -0.040 0.000 0.716 208 K HN 0.285 nan 8.250 nan 0.000 0.444 209 A N 1.382 124.198 122.820 -0.007 0.000 1.898 209 A HA -0.221 4.099 4.320 0.000 0.000 0.216 209 A C 2.031 179.633 177.584 0.030 0.000 1.181 209 A CA 1.299 53.344 52.037 0.013 0.000 0.620 209 A CB -0.385 18.620 19.000 0.007 0.000 0.819 209 A HN 0.301 nan 8.150 nan 0.000 0.442 210 Q N -0.543 119.267 119.800 0.016 0.000 2.084 210 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 210 Q C 2.072 178.126 176.000 0.091 0.000 0.978 210 Q CA 1.512 57.336 55.803 0.035 0.000 0.844 210 Q CB -0.349 28.387 28.738 -0.004 0.000 0.898 210 Q HN 0.732 nan 8.270 nan 0.000 0.426 211 I N 0.873 121.468 120.570 0.043 0.000 2.163 211 I HA -0.301 3.869 4.170 0.000 0.000 0.243 211 I C 2.544 178.810 176.117 0.249 0.000 1.085 211 I CA 1.332 62.663 61.300 0.052 0.000 1.347 211 I CB -0.264 37.591 38.000 -0.242 0.000 1.044 211 I HN 0.301 nan 8.210 nan 0.000 0.408 212 E N 0.414 120.710 120.200 0.161 0.000 2.051 212 E HA -0.266 4.084 4.350 0.000 0.000 0.192 212 E C 2.255 178.996 176.600 0.235 0.000 0.991 212 E CA 1.114 57.642 56.400 0.213 0.000 0.799 212 E CB 0.089 29.862 29.700 0.123 0.000 0.748 212 E HN 0.373 nan 8.360 nan 0.000 0.449 213 Q N 0.355 120.256 119.800 0.169 0.000 2.124 213 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 213 Q C 2.328 178.435 176.000 0.179 0.000 0.977 213 Q CA 1.033 56.917 55.803 0.134 0.000 0.850 213 Q CB -0.182 28.610 28.738 0.090 0.000 0.901 213 Q HN 0.472 nan 8.270 nan 0.000 0.429 214 I N -0.175 120.562 120.570 0.278 0.000 2.179 214 I HA -0.279 3.891 4.170 0.000 0.000 0.242 214 I C 2.143 178.502 176.117 0.404 0.000 1.088 214 I CA 1.120 62.636 61.300 0.360 0.000 1.357 214 I CB -0.336 37.972 38.000 0.513 0.000 1.051 214 I HN 0.086 nan 8.210 nan 0.000 0.409 215 F N 1.138 121.284 119.950 0.326 0.000 2.163 215 F HA -0.133 4.393 4.527 -0.000 0.000 0.297 215 F C 2.331 178.181 175.800 0.084 0.000 1.094 215 F CA 1.290 59.386 58.000 0.159 0.000 1.290 215 F CB -0.511 38.580 39.000 0.151 0.000 1.017 215 F HN -0.247 nan 8.300 nan 0.000 0.483 216 V N 0.611 120.465 119.914 -0.100 0.000 2.332 216 V HA -0.356 3.764 4.120 0.000 0.000 0.248 216 V C 2.342 178.314 176.094 -0.203 0.000 1.055 216 V CA 2.382 64.551 62.300 -0.219 0.000 1.038 216 V CB -0.815 30.982 31.823 -0.043 0.000 0.651 216 V HN 0.416 nan 8.190 nan 0.000 0.450 217 Q N -0.877 118.881 119.800 -0.071 0.000 2.224 217 Q HA -0.155 4.185 4.340 0.000 0.000 0.203 217 Q C 2.306 178.275 176.000 -0.052 0.000 0.970 217 Q CA 1.838 57.623 55.803 -0.029 0.000 0.865 217 Q CB -0.233 28.528 28.738 0.038 0.000 0.922 217 Q HN 0.657 nan 8.270 nan 0.000 0.445 218 T N 0.439 114.938 114.554 -0.092 0.000 2.732 218 T HA -0.136 4.214 4.350 0.000 0.000 0.261 218 T C 1.709 176.277 174.700 -0.220 0.000 1.040 218 T CA 1.022 63.069 62.100 -0.089 0.000 1.145 218 T CB -0.137 68.719 68.868 -0.021 0.000 0.866 218 T HN 0.252 nan 8.240 nan 0.000 0.427 219 R N 0.982 121.173 120.500 -0.515 0.000 2.081 219 R HA -0.110 4.230 4.340 0.000 0.000 0.235 219 R C 0.698 176.848 176.300 -0.250 0.000 1.131 219 R CA 1.627 57.437 56.100 -0.483 0.000 0.960 219 R CB -0.087 29.729 30.300 -0.806 0.000 0.856 219 R HN 0.233 nan 8.270 nan 0.000 0.436 220 D N -0.295 119.985 120.400 -0.200 0.000 2.388 220 D HA 0.132 4.772 4.640 0.000 0.000 0.221 220 D C 0.980 177.288 176.300 0.013 0.000 1.133 220 D CA 0.355 54.304 54.000 -0.086 0.000 0.831 220 D CB 0.876 41.617 40.800 -0.099 0.000 0.962 220 D HN 0.299 nan 8.370 nan 0.000 0.502 221 A N 1.030 123.841 122.820 -0.014 0.000 1.908 221 A HA -0.103 4.217 4.320 0.000 0.000 0.218 221 A C 2.287 179.891 177.584 0.034 0.000 1.181 221 A CA 1.900 53.949 52.037 0.019 0.000 0.627 221 A CB -0.438 18.573 19.000 0.018 0.000 0.818 221 A HN 0.268 nan 8.150 nan 0.000 0.445 222 A N -1.481 121.357 122.820 0.030 0.000 1.902 222 A HA -0.112 4.208 4.320 0.000 0.000 0.217 222 A C 2.145 179.751 177.584 0.037 0.000 1.181 222 A CA 1.659 53.712 52.037 0.027 0.000 0.623 222 A CB -0.896 18.117 19.000 0.022 0.000 0.818 222 A HN 0.769 nan 8.150 nan 0.000 0.443 223 Y N 1.309 121.582 120.300 -0.045 0.000 2.128 223 Y HA -0.284 4.266 4.550 -0.000 0.000 0.284 223 Y C 1.900 177.782 175.900 -0.029 0.000 1.154 223 Y CA 2.263 60.341 58.100 -0.037 0.000 1.149 223 Y CB -0.202 38.231 38.460 -0.045 0.000 0.976 223 Y HN 0.361 nan 8.280 nan 0.000 0.505 224 D N 0.345 120.802 120.400 0.095 0.000 2.117 224 D HA -0.198 4.442 4.640 0.000 0.000 0.197 224 D C 2.285 178.534 176.300 -0.084 0.000 0.987 224 D CA 1.942 55.946 54.000 0.006 0.000 0.829 224 D CB -0.360 40.484 40.800 0.073 0.000 0.961 224 D HN 0.490 nan 8.370 nan 0.000 0.460 225 I N 0.536 121.069 120.570 -0.063 0.000 2.252 225 I HA -0.194 3.976 4.170 0.000 0.000 0.245 225 I C 2.366 178.416 176.117 -0.111 0.000 1.102 225 I CA 0.623 61.876 61.300 -0.079 0.000 1.385 225 I CB -0.088 37.867 38.000 -0.074 0.000 1.064 225 I HN -0.069 nan 8.210 nan 0.000 0.414 226 I N 0.184 120.674 120.570 -0.133 0.000 2.226 226 I HA -0.291 3.879 4.170 0.000 0.000 0.245 226 I C 2.580 178.585 176.117 -0.186 0.000 1.100 226 I CA 1.075 62.292 61.300 -0.138 0.000 1.374 226 I CB -0.356 37.568 38.000 -0.126 0.000 1.057 226 I HN 0.254 nan 8.210 nan 0.000 0.413 227 Q N 0.642 120.256 119.800 -0.310 0.000 2.135 227 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 227 Q C 2.378 178.289 176.000 -0.147 0.000 0.981 227 Q CA 2.023 57.653 55.803 -0.288 0.000 0.856 227 Q CB -0.711 27.781 28.738 -0.411 0.000 0.902 227 Q HN 0.586 nan 8.270 nan 0.000 0.425 228 A N 0.991 123.742 122.820 -0.116 0.000 1.897 228 A HA -0.130 4.190 4.320 0.000 0.000 0.215 228 A C 1.670 179.227 177.584 -0.044 0.000 1.181 228 A CA 1.899 53.898 52.037 -0.064 0.000 0.620 228 A CB -0.085 18.887 19.000 -0.047 0.000 0.821 228 A HN 0.417 nan 8.150 nan 0.000 0.443 229 K N -3.770 116.602 120.400 -0.047 0.000 2.554 229 K HA 0.449 4.769 4.320 0.000 0.000 0.211 229 K C 0.802 177.403 176.600 0.002 0.000 1.226 229 K CA 0.663 56.941 56.287 -0.015 0.000 1.025 229 K CB 0.335 32.832 32.500 -0.006 0.000 1.021 229 K HN 0.868 nan 8.250 nan 0.000 0.600 230 G N 0.310 109.096 108.800 -0.023 0.000 2.234 230 G HA2 -0.138 3.822 3.960 0.000 0.000 0.235 230 G HA3 -0.138 3.822 3.960 0.000 0.000 0.235 230 G C 0.175 175.085 174.900 0.017 0.000 0.997 230 G CA -0.117 44.978 45.100 -0.007 0.000 0.623 230 G HN 0.904 nan 8.290 nan 0.000 0.514 231 A N -1.275 121.569 122.820 0.040 0.000 2.608 231 A HA 0.944 5.264 4.320 0.000 0.000 0.292 231 A C -0.222 177.356 177.584 -0.009 0.000 1.066 231 A CA 0.801 52.887 52.037 0.081 0.000 0.676 231 A CB 0.846 19.964 19.000 0.197 0.000 1.277 231 A HN 1.929 nan 8.150 nan 0.000 0.413 232 T N -1.399 113.145 114.554 -0.016 0.000 2.888 232 T HA 0.727 5.077 4.350 0.000 0.000 0.284 232 T C -0.028 174.626 174.700 -0.076 0.000 1.017 232 T CA 0.353 62.338 62.100 -0.192 0.000 1.022 232 T CB 1.017 69.842 68.868 -0.072 0.000 1.013 232 T HN 1.597 nan 8.240 nan 0.000 0.465 233 Y N -0.736 119.494 120.300 -0.118 0.000 2.473 233 Y HA 0.290 4.840 4.550 -0.000 0.000 0.291 233 Y C 1.410 177.300 175.900 -0.017 0.000 1.042 233 Y CA -0.746 57.289 58.100 -0.108 0.000 0.996 233 Y CB -0.281 38.059 38.460 -0.199 0.000 1.385 233 Y HN 0.515 nan 8.280 nan 0.000 0.578 234 Y N 2.214 122.525 120.300 0.018 0.000 2.220 234 Y HA 0.137 4.687 4.550 0.000 0.000 0.291 234 Y C 2.596 178.548 175.900 0.087 0.000 1.129 234 Y CA 1.330 59.495 58.100 0.109 0.000 1.161 234 Y CB -0.945 37.543 38.460 0.047 0.000 0.997 234 Y HN 0.318 nan 8.280 nan 0.000 0.522 235 G N -0.711 108.204 108.800 0.191 0.000 2.421 235 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 235 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 235 G C 1.961 176.938 174.900 0.129 0.000 1.171 235 G CA 1.232 46.415 45.100 0.137 0.000 0.775 235 G HN 0.343 nan 8.290 nan 0.000 0.543 236 V N 1.287 121.272 119.914 0.119 0.000 2.358 236 V HA 0.031 4.151 4.120 0.000 0.000 0.246 236 V C 3.149 179.322 176.094 0.132 0.000 1.047 236 V CA 2.380 64.737 62.300 0.095 0.000 1.035 236 V CB -0.637 31.230 31.823 0.074 0.000 0.658 236 V HN 0.441 nan 8.190 nan 0.000 0.452 237 A N -0.369 122.576 122.820 0.208 0.000 1.908 237 A HA -0.295 4.025 4.320 0.000 0.000 0.218 237 A C 2.194 179.948 177.584 0.283 0.000 1.181 237 A CA 2.672 54.886 52.037 0.295 0.000 0.627 237 A CB -0.683 18.537 19.000 0.368 0.000 0.818 237 A HN 0.609 nan 8.150 nan 0.000 0.445 238 M N 0.020 119.751 119.600 0.218 0.000 2.175 238 M HA 0.024 4.504 4.480 0.000 0.000 0.264 238 M C 1.945 178.331 176.300 0.144 0.000 1.063 238 M CA 1.699 57.100 55.300 0.168 0.000 1.119 238 M CB -0.662 32.017 32.600 0.131 0.000 1.377 238 M HN 0.332 nan 8.290 nan 0.000 0.415 239 G N -0.175 108.698 108.800 0.122 0.000 2.402 239 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 239 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 239 G C 1.478 176.433 174.900 0.092 0.000 1.162 239 G CA 0.869 46.021 45.100 0.088 0.000 0.777 239 G HN 0.470 nan 8.290 nan 0.000 0.539 240 L N 0.689 121.967 121.223 0.092 0.000 2.046 240 L HA -0.068 4.272 4.340 0.000 0.000 0.208 240 L C 3.414 180.426 176.870 0.237 0.000 1.077 240 L CA 1.035 55.901 54.840 0.044 0.000 0.747 240 L CB -0.401 41.535 42.059 -0.205 0.000 0.896 240 L HN 0.305 nan 8.230 nan 0.000 0.432 241 A N 0.099 123.138 122.820 0.365 0.000 1.933 241 A HA -0.262 4.058 4.320 0.000 0.000 0.218 241 A C 2.330 180.035 177.584 0.201 0.000 1.175 241 A CA 1.890 54.125 52.037 0.330 0.000 0.628 241 A CB -0.479 18.644 19.000 0.206 0.000 0.814 241 A HN 0.297 nan 8.150 nan 0.000 0.444 242 R N 0.296 120.886 120.500 0.149 0.000 2.081 242 R HA -0.018 4.322 4.340 0.000 0.000 0.235 242 R C 1.731 178.096 176.300 0.108 0.000 1.131 242 R CA 1.864 58.029 56.100 0.109 0.000 0.960 242 R CB -0.764 29.587 30.300 0.085 0.000 0.856 242 R HN 0.555 nan 8.270 nan 0.000 0.436 243 I N -0.179 120.456 120.570 0.109 0.000 2.226 243 I HA -0.252 3.918 4.170 0.000 0.000 0.245 243 I C 1.845 178.037 176.117 0.124 0.000 1.100 243 I CA 1.755 63.111 61.300 0.093 0.000 1.374 243 I CB -0.473 37.570 38.000 0.072 0.000 1.057 243 I HN 0.217 nan 8.210 nan 0.000 0.413 244 T N 0.049 114.722 114.554 0.199 0.000 2.720 244 T HA -0.259 4.091 4.350 0.000 0.000 0.268 244 T C 1.815 176.698 174.700 0.304 0.000 1.037 244 T CA 1.697 63.979 62.100 0.303 0.000 1.144 244 T CB -0.296 68.821 68.868 0.414 0.000 0.864 244 T HN 0.465 nan 8.240 nan 0.000 0.444 245 E N 1.074 121.402 120.200 0.213 0.000 2.051 245 E HA -0.169 4.181 4.350 0.000 0.000 0.192 245 E C 2.459 179.136 176.600 0.129 0.000 0.991 245 E CA 1.176 57.677 56.400 0.169 0.000 0.799 245 E CB -0.250 29.517 29.700 0.111 0.000 0.748 245 E HN 0.474 nan 8.360 nan 0.000 0.449 246 A N 1.101 123.975 122.820 0.090 0.000 1.940 246 A HA -0.174 4.146 4.320 0.000 0.000 0.219 246 A C 2.174 179.766 177.584 0.014 0.000 1.176 246 A CA 1.478 53.544 52.037 0.048 0.000 0.631 246 A CB -0.586 18.436 19.000 0.037 0.000 0.814 246 A HN 0.343 nan 8.150 nan 0.000 0.446 247 I N -2.137 118.423 120.570 -0.017 0.000 2.133 247 I HA -0.198 3.972 4.170 0.000 0.000 0.238 247 I C 2.159 178.147 176.117 -0.214 0.000 1.074 247 I CA 1.385 62.581 61.300 -0.175 0.000 1.342 247 I CB -0.407 37.394 38.000 -0.332 0.000 1.053 247 I HN 0.288 nan 8.210 nan 0.000 0.404 248 F N 0.757 120.728 119.950 0.036 0.000 2.365 248 F HA -0.063 4.464 4.527 -0.000 0.000 0.300 248 F C 1.879 177.690 175.800 0.019 0.000 1.090 248 F CA 0.896 58.912 58.000 0.027 0.000 1.408 248 F CB -0.180 38.838 39.000 0.029 0.000 1.060 248 F HN -0.054 nan 8.300 nan 0.000 0.534 249 R N 0.263 120.859 120.500 0.159 0.000 2.515 249 R HA 0.086 4.426 4.340 0.000 0.000 0.294 249 R C -0.025 176.305 176.300 0.049 0.000 1.021 249 R CA -0.309 55.849 56.100 0.097 0.000 1.081 249 R CB -1.414 28.938 30.300 0.086 0.000 1.263 249 R HN 0.091 nan 8.270 nan 0.000 0.557 250 N N 2.220 120.933 118.700 0.022 0.000 2.689 250 N HA -0.206 4.534 4.740 0.000 0.000 0.263 250 N C 0.204 175.716 175.510 0.004 0.000 0.987 250 N CA 0.672 53.720 53.050 -0.004 0.000 0.782 250 N CB -0.474 38.012 38.487 -0.001 0.000 0.903 250 N HN 0.426 nan 8.380 nan 0.000 0.547 251 E N 0.111 120.316 120.200 0.008 0.000 2.230 251 E HA -0.066 4.284 4.350 0.000 0.000 0.192 251 E C -0.079 176.525 176.600 0.006 0.000 0.987 251 E CA 0.396 56.803 56.400 0.013 0.000 0.841 251 E CB 0.086 29.799 29.700 0.021 0.000 0.783 251 E HN 0.451 nan 8.360 nan 0.000 0.481 252 D N 0.063 120.462 120.400 -0.001 0.000 2.751 252 D HA -0.180 4.460 4.640 0.000 0.000 0.233 252 D C -0.580 175.720 176.300 0.000 0.000 1.149 252 D CA 1.027 55.024 54.000 -0.004 0.000 0.682 252 D CB -1.312 39.485 40.800 -0.006 0.000 1.068 252 D HN 0.254 nan 8.370 nan 0.000 0.429 253 A N -0.201 122.623 122.820 0.006 0.000 2.401 253 A HA 0.482 4.802 4.320 0.000 0.000 0.259 253 A C 0.611 178.200 177.584 0.009 0.000 1.103 253 A CA -0.370 51.674 52.037 0.011 0.000 0.789 253 A CB 0.967 19.980 19.000 0.020 0.000 1.035 253 A HN 0.083 nan 8.150 nan 0.000 0.491 254 V N 4.162 124.081 119.914 0.008 0.000 2.408 254 V HA 0.347 4.467 4.120 0.000 0.000 0.267 254 V C 0.070 176.173 176.094 0.016 0.000 1.047 254 V CA 0.229 62.532 62.300 0.005 0.000 0.937 254 V CB -0.028 31.792 31.823 -0.005 0.000 0.999 254 V HN 0.680 nan 8.190 nan 0.000 0.472 255 L N 4.043 125.278 121.223 0.019 0.000 2.388 255 L HA 0.577 4.917 4.340 0.000 0.000 0.264 255 L C 0.248 177.135 176.870 0.029 0.000 0.998 255 L CA -0.728 54.130 54.840 0.029 0.000 0.817 255 L CB 2.785 44.864 42.059 0.034 0.000 1.338 255 L HN 0.659 nan 8.230 nan 0.000 0.414 256 T N 0.248 114.825 114.554 0.037 0.000 2.723 256 T HA 0.526 4.876 4.350 0.000 0.000 0.297 256 T C -0.191 174.531 174.700 0.037 0.000 0.925 256 T CA -0.585 61.536 62.100 0.036 0.000 1.030 256 T CB 0.509 69.404 68.868 0.046 0.000 0.905 256 T HN 0.444 nan 8.240 nan 0.000 0.502 257 V N 0.073 120.009 119.914 0.036 0.000 3.158 257 V HA 0.815 4.935 4.120 0.000 0.000 0.311 257 V C 0.025 176.155 176.094 0.059 0.000 1.181 257 V CA -1.230 61.095 62.300 0.042 0.000 1.054 257 V CB 1.660 33.511 31.823 0.047 0.000 1.085 257 V HN 0.778 nan 8.190 nan 0.000 0.446 258 S N 1.056 116.809 115.700 0.089 0.000 2.448 258 S HA 0.765 5.235 4.470 0.000 0.000 0.279 258 S C -0.085 174.654 174.600 0.232 0.000 1.195 258 S CA 0.309 58.602 58.200 0.155 0.000 1.051 258 S CB -0.414 62.890 63.200 0.174 0.000 0.948 258 S HN 1.786 nan 8.310 nan 0.000 0.493 259 A N 4.479 127.324 122.820 0.042 0.000 2.454 259 A HA 0.708 5.028 4.320 0.000 0.000 0.302 259 A C -0.856 176.254 177.584 -0.791 0.000 1.079 259 A CA -0.830 51.035 52.037 -0.287 0.000 0.731 259 A CB 1.011 19.916 19.000 -0.159 0.000 1.299 259 A HN 0.800 nan 8.150 nan 0.000 0.413 260 L N 1.721 122.077 121.223 -1.445 0.000 2.410 260 L HA 0.383 4.723 4.340 0.000 0.000 0.273 260 L C -0.607 175.961 176.870 -0.503 0.000 1.152 260 L CA 0.389 54.531 54.840 -1.163 0.000 0.855 260 L CB -0.040 41.223 42.059 -1.327 0.000 1.129 260 L HN 0.538 nan 8.230 nan 0.000 0.463 261 L N 5.851 126.908 121.223 -0.277 0.000 2.289 261 L HA 0.419 4.759 4.340 0.000 0.000 0.285 261 L C 0.127 176.944 176.870 -0.088 0.000 1.049 261 L CA -0.321 54.458 54.840 -0.102 0.000 0.804 261 L CB 0.945 43.024 42.059 0.034 0.000 1.195 261 L HN 0.642 nan 8.230 nan 0.000 0.428 262 E N 2.608 122.770 120.200 -0.064 0.000 4.052 262 E HA 0.318 4.668 4.350 0.000 0.000 0.219 262 E C 0.634 177.227 176.600 -0.011 0.000 1.166 262 E CA 0.056 56.436 56.400 -0.034 0.000 1.338 262 E CB 1.152 30.822 29.700 -0.050 0.000 1.212 262 E HN 1.014 nan 8.360 nan 0.000 0.432 263 G N 1.391 110.197 108.800 0.011 0.000 2.316 263 G HA2 -0.222 3.738 3.960 0.000 0.000 0.203 263 G HA3 -0.222 3.738 3.960 0.000 0.000 0.203 263 G C 0.178 175.080 174.900 0.004 0.000 0.999 263 G CA -0.656 44.449 45.100 0.009 0.000 0.649 263 G HN 0.304 nan 8.290 nan 0.000 0.489 264 E N -0.229 119.975 120.200 0.006 0.000 2.398 264 E HA 0.509 4.859 4.350 0.000 0.000 0.263 264 E C 0.500 177.159 176.600 0.099 0.000 1.046 264 E CA -0.127 56.252 56.400 -0.035 0.000 0.908 264 E CB -0.033 29.669 29.700 0.004 0.000 0.963 264 E HN 0.466 nan 8.360 nan 0.000 0.431 265 Y N 0.432 120.696 120.300 -0.061 0.000 4.324 265 Y HA -0.348 4.202 4.550 -0.000 0.000 0.224 265 Y C 0.084 176.006 175.900 0.037 0.000 1.113 265 Y CA 1.042 59.103 58.100 -0.065 0.000 1.887 265 Y CB -2.357 36.006 38.460 -0.161 0.000 1.602 265 Y HN 0.755 nan 8.280 nan 0.000 0.654 266 E N -1.481 118.781 120.200 0.102 0.000 2.440 266 E HA -0.259 4.091 4.350 0.000 0.000 0.246 266 E C -0.147 176.527 176.600 0.122 0.000 1.165 266 E CA 0.974 57.428 56.400 0.090 0.000 0.726 266 E CB -0.618 29.126 29.700 0.074 0.000 1.271 266 E HN 0.531 nan 8.360 nan 0.000 0.397 267 E N 0.608 120.899 120.200 0.152 0.000 2.312 267 E HA 0.443 4.793 4.350 0.000 0.000 0.267 267 E C 0.082 176.731 176.600 0.082 0.000 0.894 267 E CA -0.472 56.003 56.400 0.126 0.000 0.773 267 E CB 1.787 31.593 29.700 0.177 0.000 1.241 267 E HN 0.344 nan 8.360 nan 0.000 0.432 268 E N -0.186 120.047 120.200 0.055 0.000 2.429 268 E HA 0.394 4.744 4.350 0.000 0.000 0.276 268 E C -0.932 175.702 176.600 0.057 0.000 0.953 268 E CA -0.757 55.671 56.400 0.046 0.000 0.787 268 E CB 1.364 31.093 29.700 0.047 0.000 1.307 268 E HN 0.241 nan 8.360 nan 0.000 0.458 269 D N -0.424 120.030 120.400 0.090 0.000 2.723 269 D HA -0.167 4.473 4.640 0.000 0.000 0.236 269 D C -1.669 174.733 176.300 0.170 0.000 1.138 269 D CA 1.098 55.222 54.000 0.207 0.000 0.676 269 D CB -0.608 40.309 40.800 0.195 0.000 1.069 269 D HN 0.429 nan 8.370 nan 0.000 0.430 270 V N 0.917 120.902 119.914 0.118 0.000 2.891 270 V HA 0.519 4.639 4.120 0.000 0.000 0.304 270 V C -1.228 174.931 176.094 0.110 0.000 1.171 270 V CA -0.911 61.433 62.300 0.073 0.000 0.943 270 V CB 1.593 33.390 31.823 -0.043 0.000 1.037 270 V HN 0.054 nan 8.190 nan 0.000 0.427 271 Y N 5.915 126.270 120.300 0.092 0.000 2.304 271 Y HA 0.757 5.307 4.550 -0.000 0.000 0.328 271 Y C 0.327 176.213 175.900 -0.024 0.000 1.123 271 Y CA 0.230 58.347 58.100 0.027 0.000 1.218 271 Y CB 1.589 40.085 38.460 0.059 0.000 1.207 271 Y HN 0.693 nan 8.280 nan 0.000 0.495 272 I N 0.721 121.341 120.570 0.084 0.000 3.021 272 I HA 0.493 4.663 4.170 0.000 0.000 0.305 272 I C -0.516 175.632 176.117 0.053 0.000 1.434 272 I CA -0.888 60.423 61.300 0.019 0.000 0.969 272 I CB 1.918 39.846 38.000 -0.120 0.000 1.328 272 I HN 0.660 nan 8.210 nan 0.000 0.486 273 G N 4.306 113.137 108.800 0.052 0.000 2.354 273 G HA2 0.522 4.482 3.960 0.000 0.000 0.266 273 G HA3 0.522 4.482 3.960 0.000 0.000 0.266 273 G C -0.767 174.185 174.900 0.086 0.000 1.242 273 G CA 0.079 45.222 45.100 0.071 0.000 0.923 273 G HN 0.839 nan 8.290 nan 0.000 0.476 274 V N 0.231 120.171 119.914 0.044 0.000 3.147 274 V HA 0.747 4.867 4.120 0.000 0.000 0.306 274 V C -2.692 173.409 176.094 0.013 0.000 1.209 274 V CA -2.736 59.559 62.300 -0.008 0.000 1.023 274 V CB 2.327 34.140 31.823 -0.017 0.000 1.059 274 V HN 0.554 nan 8.190 nan 0.000 0.435 275 P HA 0.526 nan 4.420 nan 0.000 0.271 275 P C -0.549 176.763 177.300 0.020 0.000 1.216 275 P CA 0.412 63.520 63.100 0.013 0.000 0.771 275 P CB 1.349 33.046 31.700 -0.006 0.000 0.864 276 A N 3.071 125.897 122.820 0.010 0.000 2.549 276 A HA 0.488 4.808 4.320 0.000 0.000 0.297 276 A C -0.924 176.659 177.584 -0.003 0.000 1.061 276 A CA -0.685 51.353 52.037 0.002 0.000 0.690 276 A CB 1.345 20.345 19.000 -0.001 0.000 1.287 276 A HN 0.261 nan 8.150 nan 0.000 0.402 277 V N 3.345 123.253 119.914 -0.011 0.000 2.488 277 V HA 0.292 4.412 4.120 0.000 0.000 0.277 277 V C -0.279 175.809 176.094 -0.010 0.000 1.046 277 V CA -0.097 62.197 62.300 -0.010 0.000 0.986 277 V CB 0.658 32.471 31.823 -0.016 0.000 0.989 277 V HN 0.586 nan 8.190 nan 0.000 0.475 278 I N 5.787 126.354 120.570 -0.005 0.000 2.404 278 I HA 0.588 4.758 4.170 0.000 0.000 0.293 278 I C -0.062 176.045 176.117 -0.015 0.000 0.992 278 I CA -0.352 60.944 61.300 -0.007 0.000 1.149 278 I CB 1.598 39.600 38.000 0.005 0.000 1.315 278 I HN 0.883 nan 8.210 nan 0.000 0.446 279 N N 4.577 123.258 118.700 -0.031 0.000 3.439 279 N HA 0.293 5.033 4.740 0.000 0.000 0.313 279 N C 0.378 175.841 175.510 -0.078 0.000 1.598 279 N CA -0.754 52.272 53.050 -0.041 0.000 0.830 279 N CB 0.732 39.201 38.487 -0.030 0.000 1.849 279 N HN 0.199 nan 8.380 nan 0.000 0.598 280 R N -0.368 120.081 120.500 -0.085 0.000 2.241 280 R HA 0.176 4.516 4.340 0.000 0.000 0.224 280 R C 0.363 176.582 176.300 -0.137 0.000 1.101 280 R CA 1.327 57.343 56.100 -0.140 0.000 0.995 280 R CB -0.818 29.422 30.300 -0.099 0.000 0.870 280 R HN 0.621 nan 8.270 nan 0.000 0.463 281 N N -0.515 118.132 118.700 -0.088 0.000 2.336 281 N HA 0.089 4.829 4.740 0.000 0.000 0.189 281 N C 0.490 175.967 175.510 -0.055 0.000 1.113 281 N CA 0.817 53.825 53.050 -0.069 0.000 0.858 281 N CB 0.874 39.333 38.487 -0.046 0.000 0.970 281 N HN 0.383 nan 8.380 nan 0.000 0.471 282 G N 1.468 110.231 108.800 -0.061 0.000 2.594 282 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 282 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 282 G C -0.512 174.377 174.900 -0.017 0.000 1.163 282 G CA -0.668 44.415 45.100 -0.029 0.000 1.074 282 G HN 0.128 nan 8.290 nan 0.000 0.589 283 I N 2.614 123.182 120.570 -0.003 0.000 2.347 283 I HA 0.276 4.446 4.170 0.000 0.000 0.294 283 I C 1.807 177.909 176.117 -0.025 0.000 1.090 283 I CA -0.182 61.110 61.300 -0.014 0.000 1.314 283 I CB 1.259 39.247 38.000 -0.021 0.000 1.423 283 I HN 0.623 nan 8.210 nan 0.000 0.503 284 R N 5.903 126.388 120.500 -0.025 0.000 2.066 284 R HA -0.041 4.299 4.340 0.000 0.000 0.232 284 R C 0.223 176.504 176.300 -0.033 0.000 1.131 284 R CA 1.204 57.288 56.100 -0.027 0.000 0.955 284 R CB 0.231 30.516 30.300 -0.025 0.000 0.851 284 R HN 0.864 nan 8.270 nan 0.000 0.432 285 N N -1.753 116.926 118.700 -0.035 0.000 2.745 285 N HA 0.047 4.787 4.740 0.000 0.000 0.256 285 N C -1.340 174.147 175.510 -0.038 0.000 1.268 285 N CA -0.644 52.381 53.050 -0.042 0.000 0.887 285 N CB 1.703 40.166 38.487 -0.041 0.000 1.575 285 N HN -0.204 nan 8.380 nan 0.000 0.496 286 V N 0.863 120.752 119.914 -0.041 0.000 2.649 286 V HA 0.200 4.320 4.120 0.000 0.000 0.292 286 V C 0.278 176.360 176.094 -0.020 0.000 1.055 286 V CA -0.574 61.718 62.300 -0.013 0.000 1.023 286 V CB 1.373 33.202 31.823 0.010 0.000 0.992 286 V HN 0.472 nan 8.190 nan 0.000 0.480 287 V N 4.656 124.569 119.914 -0.000 0.000 2.383 287 V HA 0.269 4.389 4.120 0.000 0.000 0.275 287 V C 0.308 176.375 176.094 -0.045 0.000 1.036 287 V CA -0.480 61.800 62.300 -0.033 0.000 0.889 287 V CB 1.128 32.934 31.823 -0.028 0.000 0.985 287 V HN 0.867 nan 8.190 nan 0.000 0.459 288 E N 5.230 125.309 120.200 -0.202 0.000 2.014 288 E HA 0.381 4.731 4.350 0.000 0.000 0.275 288 E C -0.292 176.107 176.600 -0.336 0.000 0.997 288 E CA -0.263 55.825 56.400 -0.521 0.000 0.804 288 E CB 1.141 30.496 29.700 -0.575 0.000 1.090 288 E HN 0.733 nan 8.360 nan 0.000 0.401 289 I N 0.307 120.765 120.570 -0.187 0.000 2.664 289 I HA 0.576 4.746 4.170 0.000 0.000 0.308 289 I C -2.364 173.704 176.117 -0.082 0.000 0.984 289 I CA -2.792 58.450 61.300 -0.096 0.000 1.213 289 I CB 0.902 38.872 38.000 -0.049 0.000 1.379 289 I HN 0.139 nan 8.210 nan 0.000 0.501 290 P HA 0.350 nan 4.420 nan 0.000 0.271 290 P C -1.052 176.250 177.300 0.004 0.000 1.216 290 P CA 0.047 63.127 63.100 -0.034 0.000 0.771 290 P CB 0.691 32.379 31.700 -0.020 0.000 0.864 291 L N 2.781 124.012 121.223 0.013 0.000 2.346 291 L HA 0.428 4.768 4.340 0.000 0.000 0.274 291 L C 0.840 177.731 176.870 0.034 0.000 1.007 291 L CA -1.121 53.738 54.840 0.031 0.000 0.818 291 L CB 1.667 43.744 42.059 0.030 0.000 1.284 291 L HN 0.388 nan 8.230 nan 0.000 0.424 292 N N 0.097 118.824 118.700 0.046 0.000 2.327 292 N HA 0.014 4.754 4.740 0.000 0.000 0.257 292 N C 0.177 175.711 175.510 0.040 0.000 1.281 292 N CA -0.274 52.801 53.050 0.042 0.000 0.942 292 N CB 0.412 38.930 38.487 0.052 0.000 1.199 292 N HN 0.515 nan 8.380 nan 0.000 0.532 293 D N -0.987 119.433 120.400 0.033 0.000 2.117 293 D HA -0.192 4.448 4.640 0.000 0.000 0.197 293 D C 1.458 177.778 176.300 0.034 0.000 0.987 293 D CA 1.524 55.543 54.000 0.031 0.000 0.829 293 D CB -0.018 40.795 40.800 0.022 0.000 0.961 293 D HN 0.835 nan 8.370 nan 0.000 0.460 294 E N 0.690 120.909 120.200 0.032 0.000 2.077 294 E HA -0.238 4.112 4.350 0.000 0.000 0.193 294 E C 1.659 178.281 176.600 0.036 0.000 0.989 294 E CA 1.059 57.475 56.400 0.027 0.000 0.800 294 E CB 0.078 29.794 29.700 0.027 0.000 0.746 294 E HN 0.315 nan 8.360 nan 0.000 0.452 295 E N 0.274 120.502 120.200 0.047 0.000 2.072 295 E HA -0.209 4.141 4.350 0.000 0.000 0.191 295 E C 2.310 178.964 176.600 0.089 0.000 0.985 295 E CA 1.260 57.692 56.400 0.053 0.000 0.801 295 E CB -0.030 29.697 29.700 0.045 0.000 0.750 295 E HN 0.354 nan 8.360 nan 0.000 0.452 296 Q N 0.269 120.118 119.800 0.081 0.000 2.061 296 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 296 Q C 2.406 178.487 176.000 0.134 0.000 0.984 296 Q CA 1.590 57.460 55.803 0.112 0.000 0.846 296 Q CB -0.079 28.706 28.738 0.079 0.000 0.902 296 Q HN 0.113 nan 8.270 nan 0.000 0.421 297 S N 0.717 116.469 115.700 0.087 0.000 2.356 297 S HA -0.149 4.321 4.470 0.000 0.000 0.223 297 S C 1.769 176.421 174.600 0.087 0.000 1.032 297 S CA 1.293 59.535 58.200 0.070 0.000 1.005 297 S CB -0.091 63.125 63.200 0.027 0.000 0.867 297 S HN 0.276 nan 8.310 nan 0.000 0.449 298 K N -0.011 120.437 120.400 0.079 0.000 2.103 298 K HA 0.010 4.330 4.320 0.000 0.000 0.204 298 K C 1.856 178.528 176.600 0.119 0.000 1.052 298 K CA 1.020 57.355 56.287 0.081 0.000 0.945 298 K CB -0.261 32.257 32.500 0.031 0.000 0.722 298 K HN 0.288 nan 8.250 nan 0.000 0.443 299 F N 1.791 121.737 119.950 -0.006 0.000 2.102 299 F HA -0.201 4.326 4.527 0.000 0.000 0.298 299 F C 2.221 178.013 175.800 -0.013 0.000 1.105 299 F CA 1.431 59.407 58.000 -0.041 0.000 1.239 299 F CB -0.326 38.620 39.000 -0.091 0.000 0.991 299 F HN -0.021 nan 8.300 nan 0.000 0.474 300 A N -0.692 122.235 122.820 0.177 0.000 1.917 300 A HA -0.329 3.991 4.320 0.000 0.000 0.219 300 A C 2.018 179.598 177.584 -0.007 0.000 1.182 300 A CA 2.213 54.297 52.037 0.079 0.000 0.633 300 A CB -1.445 17.630 19.000 0.125 0.000 0.819 300 A HN 0.686 nan 8.150 nan 0.000 0.448 301 H N -0.663 118.368 119.070 -0.064 0.000 2.389 301 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 301 H C 2.381 177.632 175.328 -0.129 0.000 1.081 301 H CA 1.854 57.857 56.048 -0.074 0.000 1.345 301 H CB -0.175 29.560 29.762 -0.044 0.000 1.393 301 H HN 0.398 nan 8.280 nan 0.000 0.520 302 S N -0.661 114.920 115.700 -0.198 0.000 2.368 302 S HA -0.136 4.334 4.470 0.000 0.000 0.225 302 S C 2.369 176.748 174.600 -0.368 0.000 1.030 302 S CA 1.086 59.103 58.200 -0.305 0.000 0.999 302 S CB -0.721 62.292 63.200 -0.313 0.000 0.844 302 S HN 0.647 nan 8.310 nan 0.000 0.459 303 A N 1.476 124.035 122.820 -0.435 0.000 1.902 303 A HA -0.108 4.212 4.320 0.000 0.000 0.217 303 A C 2.094 179.538 177.584 -0.233 0.000 1.181 303 A CA 1.909 53.735 52.037 -0.352 0.000 0.623 303 A CB -0.707 18.091 19.000 -0.337 0.000 0.818 303 A HN 0.637 nan 8.150 nan 0.000 0.443 304 K N -0.751 119.523 120.400 -0.211 0.000 2.032 304 K HA -0.161 4.159 4.320 0.000 0.000 0.209 304 K C 1.994 178.467 176.600 -0.211 0.000 1.048 304 K CA 1.967 58.150 56.287 -0.174 0.000 0.927 304 K CB -0.449 31.966 32.500 -0.141 0.000 0.712 304 K HN 0.419 nan 8.250 nan 0.000 0.441 305 T N 2.053 116.425 114.554 -0.303 0.000 2.684 305 T HA -0.153 4.197 4.350 0.000 0.000 0.267 305 T C 1.845 176.427 174.700 -0.197 0.000 1.036 305 T CA 1.574 63.508 62.100 -0.277 0.000 1.148 305 T CB -0.177 68.482 68.868 -0.348 0.000 0.863 305 T HN 0.174 nan 8.240 nan 0.000 0.436 306 L N 0.320 121.425 121.223 -0.198 0.000 2.017 306 L HA -0.108 4.232 4.340 0.000 0.000 0.208 306 L C 2.665 179.431 176.870 -0.174 0.000 1.073 306 L CA 1.461 56.199 54.840 -0.170 0.000 0.745 306 L CB -0.411 41.548 42.059 -0.166 0.000 0.894 306 L HN 0.226 nan 8.230 nan 0.000 0.432 307 K N -0.356 119.940 120.400 -0.172 0.000 2.147 307 K HA -0.164 4.156 4.320 0.000 0.000 0.205 307 K C 1.662 178.180 176.600 -0.135 0.000 1.049 307 K CA 1.326 57.515 56.287 -0.164 0.000 0.936 307 K CB -0.154 32.267 32.500 -0.130 0.000 0.722 307 K HN 0.252 nan 8.250 nan 0.000 0.446 308 D N 1.018 121.344 120.400 -0.123 0.000 2.117 308 D HA -0.102 4.538 4.640 0.000 0.000 0.198 308 D C 1.851 178.095 176.300 -0.093 0.000 0.982 308 D CA 0.967 54.908 54.000 -0.098 0.000 0.828 308 D CB -0.132 40.610 40.800 -0.097 0.000 0.967 308 D HN 0.133 nan 8.370 nan 0.000 0.464 309 I N 0.313 120.819 120.570 -0.107 0.000 2.226 309 I HA -0.233 3.937 4.170 0.000 0.000 0.245 309 I C 2.435 178.495 176.117 -0.095 0.000 1.100 309 I CA 0.749 61.993 61.300 -0.094 0.000 1.374 309 I CB -0.093 37.848 38.000 -0.098 0.000 1.057 309 I HN -0.002 nan 8.210 nan 0.000 0.413 310 M N 0.079 119.602 119.600 -0.129 0.000 2.175 310 M HA -0.158 4.322 4.480 0.000 0.000 0.264 310 M C 2.547 178.789 176.300 -0.097 0.000 1.063 310 M CA 1.828 57.043 55.300 -0.141 0.000 1.119 310 M CB -0.950 31.498 32.600 -0.254 0.000 1.377 310 M HN 0.323 nan 8.290 nan 0.000 0.415 311 A N 0.005 122.772 122.820 -0.089 0.000 1.902 311 A HA -0.168 4.152 4.320 0.000 0.000 0.217 311 A C 1.982 179.542 177.584 -0.040 0.000 1.181 311 A CA 1.537 53.540 52.037 -0.056 0.000 0.623 311 A CB -0.615 18.354 19.000 -0.053 0.000 0.818 311 A HN 0.565 nan 8.150 nan 0.000 0.443 312 E N 0.161 120.335 120.200 -0.044 0.000 2.106 312 E HA 0.030 4.380 4.350 0.000 0.000 0.192 312 E C 1.354 177.940 176.600 -0.023 0.000 0.984 312 E CA 0.423 56.804 56.400 -0.032 0.000 0.806 312 E CB -0.317 29.362 29.700 -0.035 0.000 0.750 312 E HN 0.639 nan 8.360 nan 0.000 0.458 313 A N 0.000 122.803 122.820 -0.028 0.000 2.254 313 A HA 0.000 4.320 4.320 0.000 0.000 0.244 313 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 313 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 313 A HN 0.000 nan 8.150 nan 0.000 0.486