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 2vsu_1_A DATA FIRST_RESID 4 DATA SEQUENCE YEGRWKTVKV EIEDGIAFVI LNRPEKRNAM SPTLNREMID VLETLEQDPA DATA SEQUENCE AGVLVLTGAG EAWTAGMDLK EXXXXXXAGP EILQEKIRRE ASQWQWKLLR DATA SEQUENCE MYAKPTIAMV NGWCFGGGFA PLVACDLAIC ADEATFGLSE INWGIPPGNL DATA SEQUENCE VSKAMADTVG HRQSLYYIMT GKTFGGQKAA EMGLVNESVP LAQLREVTIE DATA SEQUENCE LARNLLEKNP VVLRAAKHGF KRCRELTWEQ NEDYLYAKLD QSRLLDT 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.881 175.900 -0.032 0.000 1.272 4 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 4 Y CB 0.000 38.570 38.460 0.183 0.000 1.050 5 E N 1.304 121.552 120.200 0.079 0.000 2.465 5 E HA 0.277 4.627 4.350 -0.001 0.000 0.260 5 E C 1.373 177.972 176.600 -0.002 0.000 0.980 5 E CA 1.567 57.998 56.400 0.052 0.000 0.927 5 E CB 0.408 30.121 29.700 0.022 0.000 0.934 5 E HN 0.656 nan 8.360 nan 0.000 0.459 6 G N 4.436 113.244 108.800 0.013 0.000 2.189 6 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.267 6 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.267 6 G C 0.961 175.810 174.900 -0.085 0.000 0.975 6 G CA 0.754 45.841 45.100 -0.021 0.000 0.644 6 G HN 0.689 nan 8.290 nan 0.000 0.537 7 R N -1.146 119.248 120.500 -0.178 0.000 2.153 7 R HA 0.125 4.465 4.340 -0.001 0.000 0.218 7 R C 0.365 176.333 176.300 -0.554 0.000 1.072 7 R CA 0.853 56.654 56.100 -0.499 0.000 0.990 7 R CB 0.030 29.762 30.300 -0.947 0.000 0.889 7 R HN 0.414 nan 8.270 nan 0.000 0.452 8 W N -0.767 120.529 121.300 -0.007 0.000 2.915 8 W HA 0.210 4.869 4.660 -0.000 0.000 0.337 8 W C 0.598 177.091 176.519 -0.043 0.000 1.102 8 W CA -1.031 56.291 57.345 -0.039 0.000 1.224 8 W CB 1.781 31.198 29.460 -0.073 0.000 1.416 8 W HN -0.290 nan 8.180 nan 0.000 0.503 9 K N 0.218 120.719 120.400 0.168 0.000 2.097 9 K HA -0.094 4.226 4.320 -0.001 0.000 0.205 9 K C 1.625 178.256 176.600 0.051 0.000 1.050 9 K CA 2.143 58.476 56.287 0.077 0.000 0.938 9 K CB -0.359 32.168 32.500 0.045 0.000 0.718 9 K HN 0.670 nan 8.250 nan 0.000 0.442 10 T N -3.409 111.164 114.554 0.032 0.000 3.043 10 T HA 0.338 4.688 4.350 -0.001 0.000 0.272 10 T C 0.225 174.876 174.700 -0.081 0.000 0.990 10 T CA -0.343 61.737 62.100 -0.033 0.000 0.897 10 T CB 0.410 69.235 68.868 -0.072 0.000 1.111 10 T HN -0.011 nan 8.240 nan 0.000 0.529 11 V N 0.702 120.581 119.914 -0.058 0.000 2.876 11 V HA 0.861 4.980 4.120 -0.001 0.000 0.312 11 V C -0.279 175.829 176.094 0.023 0.000 1.085 11 V CA -1.017 61.205 62.300 -0.130 0.000 0.945 11 V CB 1.823 33.420 31.823 -0.377 0.000 1.017 11 V HN 0.555 nan 8.190 nan 0.000 0.428 12 K N 1.500 121.904 120.400 0.005 0.000 2.259 12 K HA 0.890 5.210 4.320 -0.001 0.000 0.252 12 K C -1.183 175.460 176.600 0.071 0.000 0.936 12 K CA -0.582 55.768 56.287 0.106 0.000 0.810 12 K CB 2.010 34.559 32.500 0.083 0.000 1.143 12 K HN 0.561 nan 8.250 nan 0.000 0.427 13 V N 2.790 122.810 119.914 0.175 0.000 2.448 13 V HA 0.445 4.565 4.120 -0.001 0.000 0.295 13 V C -0.533 175.702 176.094 0.235 0.000 1.025 13 V CA -0.699 61.679 62.300 0.130 0.000 0.859 13 V CB 1.340 33.155 31.823 -0.015 0.000 0.988 13 V HN 0.924 nan 8.190 nan 0.000 0.431 14 E N 5.245 125.583 120.200 0.229 0.000 2.220 14 E HA 0.505 4.855 4.350 -0.001 0.000 0.256 14 E C -1.163 175.621 176.600 0.306 0.000 0.881 14 E CA -0.412 56.130 56.400 0.236 0.000 0.766 14 E CB 2.401 32.187 29.700 0.144 0.000 1.187 14 E HN 0.555 nan 8.360 nan 0.000 0.419 15 I N 3.344 124.074 120.570 0.267 0.000 2.331 15 I HA 0.138 4.308 4.170 -0.001 0.000 0.292 15 I C 0.008 176.249 176.117 0.206 0.000 0.998 15 I CA -0.322 61.124 61.300 0.243 0.000 1.267 15 I CB 0.946 39.082 38.000 0.226 0.000 1.386 15 I HN 0.464 nan 8.210 nan 0.000 0.476 16 E N 5.807 126.143 120.200 0.226 0.000 2.279 16 E HA 0.267 4.617 4.350 -0.001 0.000 0.252 16 E C -1.204 175.478 176.600 0.138 0.000 0.894 16 E CA -0.793 55.711 56.400 0.175 0.000 0.785 16 E CB 1.122 30.937 29.700 0.191 0.000 1.237 16 E HN 0.496 nan 8.360 nan 0.000 0.418 17 D N 2.884 123.342 120.400 0.096 0.000 2.697 17 D HA -0.226 4.414 4.640 -0.001 0.000 0.238 17 D C 0.915 177.253 176.300 0.064 0.000 1.152 17 D CA 1.785 55.828 54.000 0.071 0.000 0.666 17 D CB -1.096 39.743 40.800 0.065 0.000 1.037 17 D HN 1.127 nan 8.370 nan 0.000 0.423 18 G N -0.669 108.170 108.800 0.065 0.000 2.258 18 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.233 18 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.233 18 G C 0.445 175.364 174.900 0.032 0.000 1.006 18 G CA 0.138 45.266 45.100 0.048 0.000 0.620 18 G HN 0.521 nan 8.290 nan 0.000 0.511 19 I N 2.109 122.698 120.570 0.033 0.000 2.301 19 I HA 0.564 4.734 4.170 -0.001 0.000 0.292 19 I C 0.735 176.830 176.117 -0.037 0.000 1.046 19 I CA -0.192 61.071 61.300 -0.060 0.000 1.282 19 I CB 1.493 39.421 38.000 -0.119 0.000 1.409 19 I HN 0.276 nan 8.210 nan 0.000 0.484 20 A N 7.582 130.353 122.820 -0.082 0.000 2.316 20 A HA 0.561 4.881 4.320 -0.001 0.000 0.311 20 A C -0.582 176.935 177.584 -0.112 0.000 1.339 20 A CA -0.320 51.717 52.037 -0.001 0.000 0.960 20 A CB -0.264 18.751 19.000 0.026 0.000 1.152 20 A HN 0.551 nan 8.150 nan 0.000 0.547 21 F N 2.398 122.371 119.950 0.037 0.000 2.444 21 F HA 0.336 4.863 4.527 -0.000 0.000 0.360 21 F C 0.375 176.165 175.800 -0.017 0.000 1.106 21 F CA 0.057 58.069 58.000 0.021 0.000 1.170 21 F CB 1.327 40.346 39.000 0.033 0.000 1.113 21 F HN 0.255 nan 8.300 nan 0.000 0.521 22 V N 6.199 126.156 119.914 0.072 0.000 2.333 22 V HA 0.328 4.448 4.120 -0.001 0.000 0.274 22 V C 0.090 176.168 176.094 -0.028 0.000 1.028 22 V CA -0.620 61.651 62.300 -0.048 0.000 0.851 22 V CB 0.975 32.703 31.823 -0.159 0.000 1.000 22 V HN 0.494 nan 8.190 nan 0.000 0.456 23 I N 5.930 126.475 120.570 -0.040 0.000 2.359 23 I HA 0.335 4.505 4.170 -0.001 0.000 0.284 23 I C 0.003 176.052 176.117 -0.113 0.000 1.018 23 I CA -0.456 60.826 61.300 -0.030 0.000 1.173 23 I CB 1.202 39.213 38.000 0.019 0.000 1.326 23 I HN 0.375 nan 8.210 nan 0.000 0.462 24 L N 6.245 127.362 121.223 -0.177 0.000 2.559 24 L HA 0.021 4.360 4.340 -0.001 0.000 0.274 24 L C 0.800 177.595 176.870 -0.125 0.000 1.205 24 L CA 0.590 55.301 54.840 -0.216 0.000 0.907 24 L CB -0.197 41.685 42.059 -0.295 0.000 1.153 24 L HN 0.736 nan 8.230 nan 0.000 0.490 25 N N 4.030 122.666 118.700 -0.106 0.000 2.696 25 N HA 0.218 4.958 4.740 -0.001 0.000 0.308 25 N C -0.477 175.010 175.510 -0.039 0.000 1.915 25 N CA -0.439 52.580 53.050 -0.052 0.000 0.906 25 N CB 0.391 38.862 38.487 -0.027 0.000 1.284 25 N HN 0.602 nan 8.380 nan 0.000 0.488 26 R N 1.129 121.605 120.500 -0.041 0.000 2.983 26 R HA 0.250 4.590 4.340 -0.001 0.000 0.300 26 R C -1.849 174.446 176.300 -0.009 0.000 1.367 26 R CA -1.441 54.645 56.100 -0.024 0.000 1.564 26 R CB 1.036 31.318 30.300 -0.029 0.000 1.314 26 R HN 0.284 nan 8.270 nan 0.000 0.622 27 P HA -0.208 nan 4.420 nan 0.000 0.216 27 P C 0.381 177.691 177.300 0.018 0.000 1.150 27 P CA 1.437 64.549 63.100 0.020 0.000 0.843 27 P CB 0.393 32.107 31.700 0.022 0.000 0.787 28 E N -0.017 120.186 120.200 0.006 0.000 2.265 28 E HA -0.125 4.225 4.350 -0.001 0.000 0.196 28 E C 1.146 177.740 176.600 -0.010 0.000 0.996 28 E CA 1.064 57.464 56.400 0.000 0.000 0.832 28 E CB -0.570 29.128 29.700 -0.003 0.000 0.756 28 E HN 0.375 nan 8.360 nan 0.000 0.491 29 K N 0.245 120.638 120.400 -0.012 0.000 2.646 29 K HA 0.274 4.594 4.320 -0.001 0.000 0.206 29 K C -0.448 176.140 176.600 -0.020 0.000 1.069 29 K CA -0.488 55.785 56.287 -0.023 0.000 1.067 29 K CB 0.817 33.304 32.500 -0.021 0.000 0.807 29 K HN -0.154 nan 8.250 nan 0.000 0.482 30 R N 1.675 122.173 120.500 -0.003 0.000 3.416 30 R HA -0.190 4.150 4.340 -0.001 0.000 0.263 30 R C -0.589 175.734 176.300 0.039 0.000 1.053 30 R CA 0.601 56.718 56.100 0.028 0.000 0.705 30 R CB -2.595 27.694 30.300 -0.019 0.000 1.124 30 R HN 0.519 nan 8.270 nan 0.000 0.444 31 N N -3.363 115.343 118.700 0.009 0.000 2.708 31 N HA -0.254 4.485 4.740 -0.001 0.000 0.249 31 N C -0.001 175.500 175.510 -0.015 0.000 1.097 31 N CA 1.323 54.357 53.050 -0.025 0.000 0.710 31 N CB -1.297 37.153 38.487 -0.062 0.000 1.032 31 N HN 0.698 nan 8.380 nan 0.000 0.551 32 A N 0.194 123.017 122.820 0.004 0.000 2.540 32 A HA 0.257 4.577 4.320 -0.001 0.000 0.239 32 A C 1.008 178.605 177.584 0.022 0.000 1.061 32 A CA 0.205 52.254 52.037 0.021 0.000 0.758 32 A CB 0.161 19.165 19.000 0.007 0.000 0.991 32 A HN 0.319 nan 8.150 nan 0.000 0.502 33 M N 3.787 123.423 119.600 0.060 0.000 2.201 33 M HA 0.205 4.685 4.480 -0.001 0.000 0.345 33 M C 0.504 176.852 176.300 0.079 0.000 1.352 33 M CA -0.007 55.349 55.300 0.094 0.000 1.218 33 M CB 0.260 32.984 32.600 0.206 0.000 1.512 33 M HN 0.790 nan 8.290 nan 0.000 0.447 34 S N 2.671 118.397 115.700 0.043 0.000 2.672 34 S HA 0.486 4.955 4.470 -0.001 0.000 0.276 34 S C -2.143 172.483 174.600 0.043 0.000 1.207 34 S CA -1.363 56.858 58.200 0.033 0.000 1.002 34 S CB 1.008 64.213 63.200 0.009 0.000 0.998 34 S HN 0.333 nan 8.310 nan 0.000 0.542 35 P HA -0.099 nan 4.420 nan 0.000 0.216 35 P C 1.358 178.670 177.300 0.020 0.000 1.150 35 P CA 1.570 64.694 63.100 0.040 0.000 0.843 35 P CB -0.286 31.432 31.700 0.030 0.000 0.787 36 T N -0.272 114.284 114.554 0.003 0.000 2.674 36 T HA -0.160 4.190 4.350 -0.001 0.000 0.265 36 T C 1.744 176.412 174.700 -0.054 0.000 1.039 36 T CA 1.038 63.130 62.100 -0.012 0.000 1.150 36 T CB -1.063 67.801 68.868 -0.007 0.000 0.864 36 T HN 0.072 nan 8.240 nan 0.000 0.427 37 L N 1.394 122.572 121.223 -0.075 0.000 2.043 37 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 37 L C 2.281 178.972 176.870 -0.299 0.000 1.075 37 L CA 1.558 56.291 54.840 -0.179 0.000 0.752 37 L CB -0.437 41.535 42.059 -0.144 0.000 0.891 37 L HN 0.167 nan 8.230 nan 0.000 0.432 38 N N 0.177 118.814 118.700 -0.104 0.000 2.069 38 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 38 N C 1.879 177.329 175.510 -0.101 0.000 1.031 38 N CA 1.644 54.696 53.050 0.003 0.000 0.852 38 N CB -0.368 38.287 38.487 0.281 0.000 1.018 38 N HN 0.403 nan 8.380 nan 0.000 0.423 39 R N 1.002 121.469 120.500 -0.056 0.000 2.081 39 R HA -0.035 4.305 4.340 -0.001 0.000 0.235 39 R C 1.993 178.227 176.300 -0.111 0.000 1.131 39 R CA 1.078 57.152 56.100 -0.043 0.000 0.960 39 R CB -0.155 30.143 30.300 -0.004 0.000 0.856 39 R HN 0.450 nan 8.270 nan 0.000 0.436 40 E N -0.023 120.072 120.200 -0.175 0.000 2.106 40 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 40 E C 2.013 178.294 176.600 -0.531 0.000 0.984 40 E CA 0.845 57.093 56.400 -0.254 0.000 0.806 40 E CB 0.029 29.602 29.700 -0.211 0.000 0.750 40 E HN 0.176 nan 8.360 nan 0.000 0.458 41 M N 0.394 119.591 119.600 -0.672 0.000 2.159 41 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 41 M C 2.264 178.286 176.300 -0.464 0.000 1.063 41 M CA 1.278 56.063 55.300 -0.859 0.000 1.110 41 M CB -0.652 30.873 32.600 -1.792 0.000 1.374 41 M HN 0.155 nan 8.290 nan 0.000 0.411 42 I N 0.005 120.426 120.570 -0.248 0.000 2.127 42 I HA -0.333 3.837 4.170 -0.001 0.000 0.241 42 I C 2.241 178.311 176.117 -0.078 0.000 1.075 42 I CA 1.634 62.898 61.300 -0.060 0.000 1.334 42 I CB -0.621 37.382 38.000 0.005 0.000 1.040 42 I HN 0.245 nan 8.210 nan 0.000 0.405 43 D N 0.840 121.184 120.400 -0.093 0.000 2.092 43 D HA -0.155 4.484 4.640 -0.001 0.000 0.193 43 D C 2.200 178.461 176.300 -0.064 0.000 0.994 43 D CA 1.378 55.385 54.000 0.013 0.000 0.828 43 D CB -0.103 40.806 40.800 0.181 0.000 0.963 43 D HN 0.081 nan 8.370 nan 0.000 0.450 44 V N 0.717 120.368 119.914 -0.439 0.000 2.252 44 V HA -0.272 3.847 4.120 -0.001 0.000 0.249 44 V C 2.776 178.704 176.094 -0.276 0.000 1.056 44 V CA 1.583 63.499 62.300 -0.640 0.000 1.022 44 V CB -0.579 30.646 31.823 -0.996 0.000 0.641 44 V HN 0.319 nan 8.190 nan 0.000 0.445 45 L N -0.556 120.550 121.223 -0.195 0.000 2.046 45 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 45 L C 2.586 179.559 176.870 0.171 0.000 1.077 45 L CA 1.775 56.595 54.840 -0.033 0.000 0.747 45 L CB -0.712 41.313 42.059 -0.056 0.000 0.896 45 L HN 0.398 nan 8.230 nan 0.000 0.432 46 E N -0.519 119.746 120.200 0.108 0.000 2.110 46 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 46 E C 2.082 178.755 176.600 0.121 0.000 0.988 46 E CA 1.684 58.156 56.400 0.121 0.000 0.804 46 E CB -0.037 29.716 29.700 0.088 0.000 0.745 46 E HN 0.460 nan 8.360 nan 0.000 0.458 47 T N 1.301 115.927 114.554 0.119 0.000 2.732 47 T HA -0.047 4.303 4.350 -0.001 0.000 0.261 47 T C 1.918 176.709 174.700 0.151 0.000 1.040 47 T CA 0.636 62.833 62.100 0.161 0.000 1.145 47 T CB -0.160 68.854 68.868 0.244 0.000 0.866 47 T HN 0.080 nan 8.240 nan 0.000 0.427 48 L N 1.061 122.345 121.223 0.102 0.000 2.265 48 L HA -0.058 4.281 4.340 -0.001 0.000 0.215 48 L C 2.731 179.696 176.870 0.157 0.000 1.117 48 L CA 1.100 56.012 54.840 0.121 0.000 0.782 48 L CB -0.502 41.593 42.059 0.059 0.000 0.914 48 L HN 0.393 nan 8.230 nan 0.000 0.441 49 E N 0.042 120.338 120.200 0.158 0.000 2.110 49 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 49 E C 1.590 178.199 176.600 0.015 0.000 0.988 49 E CA 0.954 57.367 56.400 0.022 0.000 0.804 49 E CB 0.268 29.948 29.700 -0.034 0.000 0.745 49 E HN 0.441 nan 8.360 nan 0.000 0.458 50 Q N 0.533 120.370 119.800 0.062 0.000 2.247 50 Q HA 0.056 4.396 4.340 -0.001 0.000 0.204 50 Q C -0.546 175.499 176.000 0.075 0.000 0.872 50 Q CA 0.191 56.027 55.803 0.054 0.000 0.951 50 Q CB 0.635 29.410 28.738 0.062 0.000 1.099 50 Q HN 0.116 nan 8.270 nan 0.000 0.501 51 D N 1.001 121.462 120.400 0.102 0.000 2.373 51 D HA 0.175 4.815 4.640 -0.001 0.000 0.227 51 D C -1.863 174.494 176.300 0.095 0.000 1.091 51 D CA -2.162 51.913 54.000 0.126 0.000 0.840 51 D CB 1.776 42.705 40.800 0.215 0.000 1.060 51 D HN -0.162 nan 8.370 nan 0.000 0.502 52 P HA -0.047 nan 4.420 nan 0.000 0.221 52 P C 0.877 178.212 177.300 0.059 0.000 1.145 52 P CA 0.712 63.842 63.100 0.050 0.000 0.795 52 P CB 0.231 31.953 31.700 0.037 0.000 0.775 53 A N -0.443 122.425 122.820 0.081 0.000 2.066 53 A HA 0.247 4.567 4.320 -0.001 0.000 0.218 53 A C 1.419 179.060 177.584 0.096 0.000 1.157 53 A CA 0.772 52.861 52.037 0.086 0.000 0.670 53 A CB -0.895 18.163 19.000 0.097 0.000 0.804 53 A HN 0.239 nan 8.150 nan 0.000 0.453 54 A N -0.274 122.609 122.820 0.106 0.000 2.260 54 A HA 0.547 4.867 4.320 -0.001 0.000 0.312 54 A C 1.129 178.753 177.584 0.066 0.000 1.321 54 A CA 0.091 52.184 52.037 0.094 0.000 0.928 54 A CB 0.369 19.438 19.000 0.114 0.000 1.158 54 A HN 0.506 nan 8.150 nan 0.000 0.542 55 G N 1.047 109.875 108.800 0.046 0.000 2.709 55 G HA2 0.379 4.339 3.960 -0.001 0.000 0.208 55 G HA3 0.379 4.339 3.960 -0.001 0.000 0.208 55 G C 0.213 175.131 174.900 0.030 0.000 1.129 55 G CA 0.963 46.081 45.100 0.031 0.000 0.793 55 G HN 1.261 nan 8.290 nan 0.000 0.524 56 V N 0.578 120.503 119.914 0.019 0.000 2.851 56 V HA 0.661 4.781 4.120 -0.001 0.000 0.307 56 V C -1.827 174.248 176.094 -0.031 0.000 1.129 56 V CA -0.951 61.352 62.300 0.005 0.000 0.932 56 V CB 2.126 33.933 31.823 -0.027 0.000 1.024 56 V HN -0.005 nan 8.190 nan 0.000 0.426 57 L N 6.447 127.666 121.223 -0.007 0.000 2.295 57 L HA 0.689 5.028 4.340 -0.001 0.000 0.285 57 L C -0.219 176.583 176.870 -0.114 0.000 1.035 57 L CA -0.224 54.576 54.840 -0.068 0.000 0.806 57 L CB 1.855 43.889 42.059 -0.042 0.000 1.214 57 L HN 0.494 nan 8.230 nan 0.000 0.426 58 V N 4.384 124.173 119.914 -0.208 0.000 2.409 58 V HA 0.407 4.526 4.120 -0.001 0.000 0.291 58 V C -0.481 175.607 176.094 -0.010 0.000 1.020 58 V CA -0.668 61.537 62.300 -0.159 0.000 0.848 58 V CB 1.753 33.342 31.823 -0.390 0.000 0.990 58 V HN 0.499 nan 8.190 nan 0.000 0.430 59 L N 5.539 126.827 121.223 0.107 0.000 2.257 59 L HA 0.800 5.140 4.340 -0.001 0.000 0.290 59 L C -0.013 177.097 176.870 0.400 0.000 1.044 59 L CA 1.147 56.095 54.840 0.180 0.000 0.810 59 L CB 1.342 43.528 42.059 0.211 0.000 1.193 59 L HN 0.793 nan 8.230 nan 0.000 0.425 60 T N 2.595 117.304 114.554 0.258 0.000 2.696 60 T HA 0.850 5.200 4.350 -0.001 0.000 0.291 60 T C -0.827 173.902 174.700 0.049 0.000 1.095 60 T CA -0.207 62.106 62.100 0.355 0.000 1.026 60 T CB 1.465 70.532 68.868 0.332 0.000 1.390 60 T HN 0.791 nan 8.240 nan 0.000 0.513 61 G N 0.412 109.285 108.800 0.122 0.000 2.591 61 G HA2 0.677 4.637 3.960 -0.001 0.000 0.306 61 G HA3 0.677 4.637 3.960 -0.001 0.000 0.306 61 G C -0.696 174.229 174.900 0.043 0.000 1.334 61 G CA -0.260 44.835 45.100 -0.008 0.000 0.981 61 G HN 0.900 nan 8.290 nan 0.000 0.491 62 A N 0.764 123.590 122.820 0.009 0.000 2.440 62 A HA 0.777 5.096 4.320 -0.001 0.000 0.251 62 A C 1.313 178.923 177.584 0.043 0.000 1.089 62 A CA 1.134 53.183 52.037 0.021 0.000 0.779 62 A CB -0.094 18.909 19.000 0.004 0.000 1.022 62 A HN 2.704 nan 8.150 nan 0.000 0.492 63 G N 0.581 109.409 108.800 0.046 0.000 2.525 63 G HA2 0.097 4.057 3.960 -0.001 0.000 0.248 63 G HA3 0.097 4.057 3.960 -0.001 0.000 0.248 63 G C 0.845 175.796 174.900 0.086 0.000 1.238 63 G CA 0.912 46.049 45.100 0.061 0.000 0.926 63 G HN 1.754 nan 8.290 nan 0.000 0.574 64 E N -0.587 119.690 120.200 0.128 0.000 2.208 64 E HA 0.535 4.885 4.350 -0.001 0.000 0.193 64 E C 1.792 178.531 176.600 0.231 0.000 0.988 64 E CA 2.125 58.621 56.400 0.160 0.000 0.828 64 E CB -0.303 nan 29.700 nan 0.000 0.763 64 E HN 2.273 nan 8.360 nan 0.000 0.478 65 A N -1.408 121.605 122.820 0.323 0.000 2.302 65 A HA 0.514 4.834 4.320 -0.001 0.000 0.285 65 A C 0.486 178.222 177.584 0.253 0.000 1.105 65 A CA -0.044 52.221 52.037 0.379 0.000 0.816 65 A CB 0.397 19.597 19.000 0.334 0.000 1.067 65 A HN 0.574 nan 8.150 nan 0.000 0.489 66 W N 1.391 122.717 121.300 0.043 0.000 2.651 66 W HA 0.242 4.902 4.660 -0.001 0.000 0.311 66 W C 0.785 177.337 176.519 0.055 0.000 1.114 66 W CA 1.912 59.258 57.345 0.000 0.000 1.490 66 W CB -0.121 29.283 29.460 -0.094 0.000 1.182 66 W HN 0.689 nan 8.180 nan 0.000 0.495 67 T N -0.899 113.756 114.554 0.168 0.000 3.041 67 T HA 0.513 4.863 4.350 -0.001 0.000 0.321 67 T C -0.105 174.754 174.700 0.264 0.000 1.184 67 T CA -0.174 61.972 62.100 0.078 0.000 1.050 67 T CB 1.249 70.049 68.868 -0.113 0.000 1.159 67 T HN 0.212 nan 8.240 nan 0.000 0.469 68 A N 2.492 125.450 122.820 0.229 0.000 2.278 68 A HA 0.691 5.010 4.320 -0.001 0.000 0.212 68 A C 1.391 179.120 177.584 0.242 0.000 1.213 68 A CA 0.840 53.055 52.037 0.296 0.000 0.840 68 A CB -1.208 17.844 19.000 0.087 0.000 0.866 68 A HN 2.037 nan 8.150 nan 0.000 0.489 69 G N -1.113 107.817 108.800 0.217 0.000 2.526 69 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.250 69 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.250 69 G C -0.310 174.663 174.900 0.121 0.000 1.289 69 G CA -0.452 44.765 45.100 0.196 0.000 0.947 69 G HN 0.219 nan 8.290 nan 0.000 0.517 70 M N 1.166 120.829 119.600 0.105 0.000 2.252 70 M HA 0.217 4.697 4.480 -0.001 0.000 0.329 70 M C 0.513 176.841 176.300 0.047 0.000 1.101 70 M CA -0.441 54.906 55.300 0.078 0.000 1.117 70 M CB 0.204 32.845 32.600 0.067 0.000 1.563 70 M HN 0.646 nan 8.290 nan 0.000 0.445 71 D N 2.856 123.279 120.400 0.039 0.000 2.336 71 D HA 0.175 4.815 4.640 -0.001 0.000 0.249 71 D C 0.794 177.100 176.300 0.009 0.000 1.213 71 D CA -0.088 53.922 54.000 0.016 0.000 0.870 71 D CB 0.553 41.361 40.800 0.014 0.000 1.076 71 D HN 0.524 nan 8.370 nan 0.000 0.483 72 L N 3.677 124.897 121.223 -0.004 0.000 2.141 72 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 72 L C 2.441 179.306 176.870 -0.008 0.000 1.094 72 L CA 0.926 55.761 54.840 -0.008 0.000 0.763 72 L CB -0.121 41.925 42.059 -0.022 0.000 0.908 72 L HN 0.312 nan 8.230 nan 0.000 0.437 73 K N -0.266 120.128 120.400 -0.011 0.000 2.021 73 K HA 0.004 4.324 4.320 -0.001 0.000 0.205 73 K C 0.710 177.308 176.600 -0.002 0.000 1.047 73 K CA 0.757 57.039 56.287 -0.009 0.000 0.943 73 K CB 0.103 32.595 32.500 -0.013 0.000 0.725 73 K HN 0.335 nan 8.250 nan 0.000 0.439 82 G N 0.593 109.396 108.800 0.006 0.000 2.583 82 G HA2 0.568 4.527 3.960 -0.001 0.000 0.280 82 G HA3 0.568 4.527 3.960 -0.001 0.000 0.280 82 G C -2.186 172.718 174.900 0.006 0.000 1.376 82 G CA -0.681 44.423 45.100 0.006 0.000 1.043 82 G HN 0.344 nan 8.290 nan 0.000 0.538 83 P HA 0.104 nan 4.420 nan 0.000 0.270 83 P C 0.568 177.873 177.300 0.007 0.000 1.223 83 P CA -0.351 62.753 63.100 0.006 0.000 0.785 83 P CB 1.223 32.926 31.700 0.006 0.000 0.923 84 E N 0.986 121.190 120.200 0.007 0.000 2.118 84 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 84 E C 1.526 178.132 176.600 0.010 0.000 0.992 84 E CA 1.109 57.514 56.400 0.008 0.000 0.804 84 E CB -0.142 29.562 29.700 0.007 0.000 0.741 84 E HN 0.444 nan 8.360 nan 0.000 0.458 85 I N 0.713 121.288 120.570 0.009 0.000 2.493 85 I HA -0.207 3.963 4.170 -0.001 0.000 0.254 85 I C 2.317 178.441 176.117 0.011 0.000 1.160 85 I CA 0.445 61.751 61.300 0.010 0.000 1.445 85 I CB -0.195 37.810 38.000 0.009 0.000 1.086 85 I HN 0.126 nan 8.210 nan 0.000 0.433 86 L N 0.362 121.592 121.223 0.011 0.000 2.127 86 L HA -0.261 4.078 4.340 -0.001 0.000 0.211 86 L C 2.408 179.287 176.870 0.015 0.000 1.089 86 L CA 1.896 56.744 54.840 0.012 0.000 0.757 86 L CB -0.901 41.165 42.059 0.012 0.000 0.899 86 L HN 0.421 nan 8.230 nan 0.000 0.434 87 Q N -0.972 118.837 119.800 0.015 0.000 2.170 87 Q HA -0.217 4.122 4.340 -0.001 0.000 0.203 87 Q C 1.917 177.929 176.000 0.020 0.000 0.976 87 Q CA 1.508 57.321 55.803 0.018 0.000 0.858 87 Q CB 0.060 28.808 28.738 0.016 0.000 0.907 87 Q HN 0.553 nan 8.270 nan 0.000 0.433 88 E N 0.687 120.897 120.200 0.018 0.000 2.058 88 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 88 E C 1.792 178.402 176.600 0.017 0.000 0.997 88 E CA 1.271 57.682 56.400 0.018 0.000 0.801 88 E CB -0.176 29.533 29.700 0.016 0.000 0.746 88 E HN 0.356 nan 8.360 nan 0.000 0.450 89 K N 0.773 121.182 120.400 0.015 0.000 2.062 89 K HA -0.064 4.256 4.320 -0.001 0.000 0.205 89 K C 2.315 178.926 176.600 0.019 0.000 1.051 89 K CA 0.732 57.027 56.287 0.014 0.000 0.941 89 K CB -0.112 32.397 32.500 0.014 0.000 0.719 89 K HN 0.006 nan 8.250 nan 0.000 0.440 90 I N 1.036 121.619 120.570 0.023 0.000 2.163 90 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 90 I C 2.562 178.699 176.117 0.034 0.000 1.085 90 I CA 1.385 62.703 61.300 0.030 0.000 1.347 90 I CB -0.255 37.763 38.000 0.029 0.000 1.044 90 I HN 0.198 nan 8.210 nan 0.000 0.408 91 R N 0.171 120.689 120.500 0.030 0.000 2.091 91 R HA -0.199 4.140 4.340 -0.001 0.000 0.238 91 R C 2.452 178.763 176.300 0.019 0.000 1.136 91 R CA 1.434 57.554 56.100 0.034 0.000 0.959 91 R CB -0.409 29.915 30.300 0.041 0.000 0.856 91 R HN 0.321 nan 8.270 nan 0.000 0.437 92 R N 1.314 121.818 120.500 0.006 0.000 2.081 92 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 92 R C 1.738 178.007 176.300 -0.051 0.000 1.131 92 R CA 1.691 57.775 56.100 -0.028 0.000 0.960 92 R CB 0.029 30.318 30.300 -0.018 0.000 0.856 92 R HN 0.289 nan 8.270 nan 0.000 0.436 93 E N -0.071 120.127 120.200 -0.003 0.000 2.077 93 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 93 E C 1.994 178.641 176.600 0.078 0.000 0.989 93 E CA 1.183 57.605 56.400 0.036 0.000 0.800 93 E CB -0.141 29.596 29.700 0.061 0.000 0.746 93 E HN 0.469 nan 8.360 nan 0.000 0.452 94 A N 1.016 123.866 122.820 0.050 0.000 1.873 94 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 94 A C 2.375 179.795 177.584 -0.273 0.000 1.193 94 A CA 2.041 54.063 52.037 -0.025 0.000 0.629 94 A CB -0.752 18.253 19.000 0.008 0.000 0.826 94 A HN 0.152 nan 8.150 nan 0.000 0.447 95 S N -0.899 114.663 115.700 -0.230 0.000 2.383 95 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 95 S C 2.145 176.260 174.600 -0.808 0.000 1.030 95 S CA 1.648 59.530 58.200 -0.529 0.000 1.002 95 S CB -0.319 62.654 63.200 -0.378 0.000 0.829 95 S HN 0.658 nan 8.310 nan 0.000 0.467 96 Q N 1.069 120.613 119.800 -0.426 0.000 2.061 96 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 96 Q C 1.936 177.823 176.000 -0.188 0.000 0.984 96 Q CA 2.009 57.630 55.803 -0.303 0.000 0.846 96 Q CB -0.412 28.258 28.738 -0.113 0.000 0.902 96 Q HN 0.858 nan 8.270 nan 0.000 0.421 97 W N -0.458 120.709 121.300 -0.222 0.000 2.539 97 W HA 0.041 4.701 4.660 -0.000 0.000 0.281 97 W C 1.321 177.750 176.519 -0.150 0.000 1.220 97 W CA 0.603 57.842 57.345 -0.177 0.000 1.332 97 W CB -0.631 28.733 29.460 -0.160 0.000 1.095 97 W HN 0.174 nan 8.180 nan 0.000 0.571 98 Q N -0.004 119.218 119.800 -0.964 0.000 2.181 98 Q HA -0.174 4.166 4.340 -0.001 0.000 0.205 98 Q C 1.854 177.735 176.000 -0.198 0.000 0.980 98 Q CA 2.809 58.061 55.803 -0.919 0.000 0.862 98 Q CB -0.328 27.929 28.738 -0.802 0.000 0.905 98 Q HN 0.691 nan 8.270 nan 0.000 0.429 99 W N -2.962 118.207 121.300 -0.218 0.000 2.060 99 W HA 0.262 4.921 4.660 -0.001 0.000 0.163 99 W C 0.941 177.434 176.519 -0.045 0.000 0.806 99 W CA -0.320 56.964 57.345 -0.101 0.000 0.984 99 W CB -0.221 29.185 29.460 -0.091 0.000 0.693 99 W HN -0.163 nan 8.180 nan 0.000 0.664 100 K N 1.604 121.625 120.400 -0.631 0.000 2.026 100 K HA -0.017 4.302 4.320 -0.001 0.000 0.208 100 K C 2.073 178.601 176.600 -0.120 0.000 1.048 100 K CA 1.811 57.827 56.287 -0.451 0.000 0.929 100 K CB -0.123 31.982 32.500 -0.657 0.000 0.713 100 K HN 0.139 nan 8.250 nan 0.000 0.439 101 L N 0.287 121.460 121.223 -0.084 0.000 2.127 101 L HA -0.114 4.226 4.340 -0.001 0.000 0.203 101 L C 2.387 179.356 176.870 0.166 0.000 1.080 101 L CA 0.273 55.162 54.840 0.081 0.000 0.768 101 L CB -0.241 41.882 42.059 0.106 0.000 0.924 101 L HN 0.096 nan 8.230 nan 0.000 0.444 102 L N 0.110 121.378 121.223 0.074 0.000 2.044 102 L HA -0.126 4.213 4.340 -0.001 0.000 0.205 102 L C 2.723 179.681 176.870 0.147 0.000 1.075 102 L CA 1.580 56.458 54.840 0.064 0.000 0.747 102 L CB -0.580 41.494 42.059 0.024 0.000 0.903 102 L HN 0.101 nan 8.230 nan 0.000 0.435 103 R N -0.962 119.635 120.500 0.161 0.000 2.083 103 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 103 R C 0.853 177.206 176.300 0.088 0.000 1.137 103 R CA 1.441 57.631 56.100 0.149 0.000 0.951 103 R CB -0.051 30.360 30.300 0.184 0.000 0.851 103 R HN 0.246 nan 8.270 nan 0.000 0.434 104 M N 0.710 120.320 119.600 0.016 0.000 2.989 104 M HA 0.094 4.574 4.480 -0.001 0.000 0.307 104 M C -0.965 175.312 176.300 -0.039 0.000 1.224 104 M CA -0.515 54.612 55.300 -0.289 0.000 0.984 104 M CB -0.200 32.157 32.600 -0.404 0.000 1.264 104 M HN 0.063 nan 8.290 nan 0.000 0.525 105 Y N 0.374 120.729 120.300 0.091 0.000 2.480 105 Y HA 0.182 4.732 4.550 -0.001 0.000 0.338 105 Y C 1.515 177.594 175.900 0.298 0.000 1.220 105 Y CA 0.288 58.483 58.100 0.158 0.000 1.430 105 Y CB 1.119 39.650 38.460 0.119 0.000 1.311 105 Y HN 0.499 nan 8.280 nan 0.000 0.575 106 A N 5.040 127.697 122.820 -0.272 0.000 1.978 106 A HA -0.105 4.215 4.320 -0.001 0.000 0.220 106 A C 0.635 178.117 177.584 -0.170 0.000 1.170 106 A CA 1.302 53.218 52.037 -0.202 0.000 0.636 106 A CB -0.285 18.524 19.000 -0.318 0.000 0.810 106 A HN 0.710 nan 8.150 nan 0.000 0.448 107 K N -0.199 120.088 120.400 -0.189 0.000 2.208 107 K HA 0.420 4.740 4.320 -0.001 0.000 0.247 107 K C -2.895 173.829 176.600 0.207 0.000 0.953 107 K CA -2.621 53.685 56.287 0.031 0.000 0.837 107 K CB 1.446 33.987 32.500 0.068 0.000 1.131 107 K HN -0.014 nan 8.250 nan 0.000 0.431 108 P HA -0.041 nan 4.420 nan 0.000 0.266 108 P C -0.800 176.581 177.300 0.135 0.000 1.195 108 P CA -0.021 63.148 63.100 0.116 0.000 0.768 108 P CB 0.498 32.228 31.700 0.051 0.000 0.838 109 T N 0.494 115.120 114.554 0.120 0.000 2.876 109 T HA 0.763 5.113 4.350 -0.001 0.000 0.289 109 T C -0.275 174.452 174.700 0.046 0.000 1.014 109 T CA -0.784 61.360 62.100 0.074 0.000 0.986 109 T CB 0.956 69.867 68.868 0.071 0.000 1.021 109 T HN 0.197 nan 8.240 nan 0.000 0.458 110 I N 1.790 122.372 120.570 0.021 0.000 2.466 110 I HA 0.605 4.775 4.170 -0.001 0.000 0.289 110 I C 0.239 176.386 176.117 0.049 0.000 1.026 110 I CA -1.302 60.007 61.300 0.015 0.000 1.078 110 I CB 1.959 39.950 38.000 -0.016 0.000 1.249 110 I HN 0.945 nan 8.210 nan 0.000 0.429 111 A N 7.168 130.019 122.820 0.052 0.000 2.362 111 A HA 0.595 4.915 4.320 -0.001 0.000 0.276 111 A C -0.282 177.293 177.584 -0.015 0.000 1.153 111 A CA -0.274 51.817 52.037 0.090 0.000 0.813 111 A CB 0.479 19.477 19.000 -0.005 0.000 1.081 111 A HN 0.822 nan 8.150 nan 0.000 0.507 112 M N 4.602 124.254 119.600 0.087 0.000 2.103 112 M HA 0.348 4.827 4.480 -0.001 0.000 0.350 112 M C -1.384 174.870 176.300 -0.076 0.000 1.100 112 M CA -0.364 54.955 55.300 0.031 0.000 1.042 112 M CB 0.428 33.120 32.600 0.152 0.000 1.368 112 M HN 0.357 nan 8.290 nan 0.000 0.404 113 V N 6.277 125.975 119.914 -0.360 0.000 2.322 113 V HA 0.125 4.245 4.120 -0.001 0.000 0.258 113 V C 1.024 176.954 176.094 -0.274 0.000 1.074 113 V CA -0.421 61.476 62.300 -0.671 0.000 0.909 113 V CB -0.138 31.167 31.823 -0.864 0.000 1.090 113 V HN 0.872 nan 8.190 nan 0.000 0.486 114 N N 3.565 122.224 118.700 -0.070 0.000 2.412 114 N HA 0.157 4.896 4.740 -0.001 0.000 0.184 114 N C 0.599 176.045 175.510 -0.107 0.000 1.101 114 N CA 0.828 53.858 53.050 -0.033 0.000 0.881 114 N CB 1.609 40.136 38.487 0.068 0.000 0.969 114 N HN 0.641 nan 8.380 nan 0.000 0.459 115 G N -0.201 108.501 108.800 -0.163 0.000 2.474 115 G HA2 0.237 4.196 3.960 -0.001 0.000 0.234 115 G HA3 0.237 4.196 3.960 -0.001 0.000 0.234 115 G C -1.836 172.856 174.900 -0.348 0.000 1.204 115 G CA -1.074 43.842 45.100 -0.307 0.000 0.939 115 G HN 0.175 nan 8.290 nan 0.000 0.491 116 W N 0.040 121.258 121.300 -0.137 0.000 2.550 116 W HA 0.354 5.014 4.660 -0.001 0.000 0.339 116 W C 0.563 176.937 176.519 -0.242 0.000 1.174 116 W CA 0.100 57.335 57.345 -0.183 0.000 1.243 116 W CB 0.124 29.657 29.460 0.121 0.000 1.172 116 W HN 0.426 nan 8.180 nan 0.000 0.566 117 C N 7.262 126.300 119.300 -0.437 0.000 2.407 117 C HA 0.651 5.110 4.460 -0.001 0.000 0.328 117 C C -0.740 174.100 174.990 -0.250 0.000 1.137 117 C CA -1.251 57.605 59.018 -0.269 0.000 1.390 117 C CB -1.331 25.980 27.740 -0.714 0.000 1.989 117 C HN 0.528 nan 8.230 nan 0.000 0.432 118 F N 4.161 124.321 119.950 0.350 0.000 2.546 118 F HA 0.733 5.259 4.527 -0.001 0.000 0.320 118 F C 1.183 177.215 175.800 0.386 0.000 1.076 118 F CA 0.941 59.172 58.000 0.386 0.000 0.928 118 F CB 1.959 41.075 39.000 0.193 0.000 1.189 118 F HN 0.956 nan 8.300 nan 0.000 0.465 119 G N 1.627 110.716 108.800 0.480 0.000 2.660 119 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.321 119 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.321 119 G C 1.365 176.442 174.900 0.295 0.000 1.246 119 G CA 0.345 45.590 45.100 0.242 0.000 1.000 119 G HN 1.372 nan 8.290 nan 0.000 0.550 120 G N 0.776 109.709 108.800 0.221 0.000 2.516 120 G HA2 0.176 4.136 3.960 -0.001 0.000 0.221 120 G HA3 0.176 4.136 3.960 -0.001 0.000 0.221 120 G C 1.771 176.821 174.900 0.250 0.000 1.107 120 G CA 1.794 47.010 45.100 0.194 0.000 0.747 120 G HN 1.781 nan 8.290 nan 0.000 0.567 121 G N 0.271 109.290 108.800 0.364 0.000 2.470 121 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.220 121 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.220 121 G C 1.411 176.605 174.900 0.490 0.000 1.121 121 G CA 0.460 45.809 45.100 0.415 0.000 0.766 121 G HN 0.353 nan 8.290 nan 0.000 0.553 122 F N 1.745 121.840 119.950 0.242 0.000 2.216 122 F HA 0.081 4.608 4.527 -0.001 0.000 0.300 122 F C 2.897 178.781 175.800 0.139 0.000 1.085 122 F CA 0.408 58.527 58.000 0.199 0.000 1.326 122 F CB -0.507 38.585 39.000 0.153 0.000 1.027 122 F HN 0.244 nan 8.300 nan 0.000 0.497 123 A N 1.035 124.015 122.820 0.265 0.000 1.851 123 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 123 A C -0.032 177.622 177.584 0.117 0.000 1.195 123 A CA 1.864 53.981 52.037 0.133 0.000 0.622 123 A CB -2.136 16.919 19.000 0.092 0.000 0.831 123 A HN 0.237 nan 8.150 nan 0.000 0.444 124 P HA -0.083 nan 4.420 nan 0.000 0.222 124 P C 1.626 179.081 177.300 0.258 0.000 1.153 124 P CA 0.833 63.979 63.100 0.077 0.000 0.798 124 P CB -0.163 31.482 31.700 -0.090 0.000 0.796 125 L N 0.433 121.880 121.223 0.374 0.000 2.021 125 L HA -0.165 4.175 4.340 -0.001 0.000 0.215 125 L C 2.266 179.183 176.870 0.079 0.000 1.074 125 L CA 2.093 57.056 54.840 0.204 0.000 0.760 125 L CB -1.247 40.787 42.059 -0.041 0.000 0.889 125 L HN -0.191 nan 8.230 nan 0.000 0.433 126 V N -0.687 119.279 119.914 0.087 0.000 2.725 126 V HA -0.026 4.094 4.120 -0.001 0.000 0.247 126 V C 2.667 178.808 176.094 0.079 0.000 1.058 126 V CA 1.016 63.353 62.300 0.062 0.000 1.080 126 V CB -0.773 31.087 31.823 0.061 0.000 0.713 126 V HN 0.573 nan 8.190 nan 0.000 0.465 127 A N -0.887 121.995 122.820 0.103 0.000 1.883 127 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 127 A C 1.483 179.137 177.584 0.116 0.000 1.186 127 A CA 1.231 53.341 52.037 0.122 0.000 0.624 127 A CB -0.955 18.137 19.000 0.154 0.000 0.822 127 A HN 0.543 nan 8.150 nan 0.000 0.444 128 C N 1.284 120.653 119.300 0.116 0.000 2.502 128 C HA 0.011 4.471 4.460 -0.001 0.000 0.404 128 C C 1.472 176.514 174.990 0.086 0.000 1.409 128 C CA 0.001 59.081 59.018 0.103 0.000 1.648 128 C CB -0.631 27.179 27.740 0.117 0.000 2.571 128 C HN 0.605 nan 8.230 nan 0.000 0.601 129 D N 1.305 121.758 120.400 0.089 0.000 2.084 129 D HA -0.006 4.633 4.640 -0.001 0.000 0.196 129 D C 0.600 176.924 176.300 0.040 0.000 0.985 129 D CA 1.424 55.474 54.000 0.083 0.000 0.826 129 D CB 0.095 40.950 40.800 0.092 0.000 0.978 129 D HN 0.517 nan 8.370 nan 0.000 0.456 130 L N -0.846 120.390 121.223 0.020 0.000 2.279 130 L HA 0.706 5.046 4.340 -0.001 0.000 0.262 130 L C -0.660 176.197 176.870 -0.021 0.000 1.019 130 L CA -1.069 53.765 54.840 -0.011 0.000 0.823 130 L CB 2.257 44.304 42.059 -0.020 0.000 1.358 130 L HN -0.153 nan 8.230 nan 0.000 0.432 131 A N 1.794 124.585 122.820 -0.048 0.000 2.465 131 A HA 0.795 5.115 4.320 -0.001 0.000 0.292 131 A C -1.284 176.250 177.584 -0.084 0.000 1.041 131 A CA -0.288 51.701 52.037 -0.080 0.000 0.718 131 A CB 1.139 20.068 19.000 -0.120 0.000 1.266 131 A HN 0.561 nan 8.150 nan 0.000 0.403 132 I N 1.878 122.399 120.570 -0.081 0.000 2.509 132 I HA 0.593 4.763 4.170 -0.001 0.000 0.293 132 I C 0.089 176.152 176.117 -0.090 0.000 1.020 132 I CA -0.713 60.545 61.300 -0.069 0.000 1.088 132 I CB 2.011 39.988 38.000 -0.039 0.000 1.267 132 I HN 0.908 nan 8.210 nan 0.000 0.430 133 C N 2.900 122.158 119.300 -0.070 0.000 2.848 133 C HA 0.945 5.405 4.460 -0.001 0.000 0.317 133 C C 0.270 175.231 174.990 -0.048 0.000 1.260 133 C CA -0.725 58.252 59.018 -0.069 0.000 1.656 133 C CB 1.182 28.940 27.740 0.030 0.000 2.174 133 C HN 0.894 nan 8.230 nan 0.000 0.479 134 A N 1.307 124.084 122.820 -0.071 0.000 2.354 134 A HA 0.419 4.739 4.320 -0.001 0.000 0.269 134 A C 0.952 178.505 177.584 -0.052 0.000 1.109 134 A CA -0.018 51.979 52.037 -0.066 0.000 0.800 134 A CB 0.164 19.108 19.000 -0.094 0.000 1.045 134 A HN 0.946 nan 8.150 nan 0.000 0.489 135 D N 1.394 121.770 120.400 -0.040 0.000 2.190 135 D HA -0.146 4.494 4.640 -0.001 0.000 0.200 135 D C 1.258 177.526 176.300 -0.053 0.000 0.992 135 D CA 1.889 55.871 54.000 -0.029 0.000 0.854 135 D CB 0.052 40.836 40.800 -0.026 0.000 0.936 135 D HN 0.759 nan 8.370 nan 0.000 0.462 136 E N 0.273 120.417 120.200 -0.093 0.000 2.427 136 E HA 0.156 4.506 4.350 -0.001 0.000 0.196 136 E C 0.509 176.959 176.600 -0.251 0.000 1.028 136 E CA 0.053 56.365 56.400 -0.147 0.000 0.864 136 E CB 0.080 29.695 29.700 -0.142 0.000 0.813 136 E HN 0.176 nan 8.360 nan 0.000 0.514 137 A N 0.762 123.433 122.820 -0.248 0.000 2.462 137 A HA 0.293 4.613 4.320 -0.001 0.000 0.243 137 A C 0.179 177.509 177.584 -0.423 0.000 1.076 137 A CA 0.041 51.826 52.037 -0.420 0.000 0.773 137 A CB 0.371 19.103 19.000 -0.447 0.000 1.010 137 A HN 0.031 nan 8.150 nan 0.000 0.493 138 T N 2.390 116.563 114.554 -0.634 0.000 2.797 138 T HA 0.603 4.952 4.350 -0.001 0.000 0.279 138 T C -0.884 173.351 174.700 -0.775 0.000 0.991 138 T CA 0.146 61.951 62.100 -0.492 0.000 0.979 138 T CB 0.311 68.975 68.868 -0.339 0.000 0.943 138 T HN 0.360 nan 8.240 nan 0.000 0.444 139 F N 1.066 120.545 119.950 -0.786 0.000 2.538 139 F HA 0.800 5.327 4.527 -0.000 0.000 0.325 139 F C 0.816 176.121 175.800 -0.825 0.000 1.066 139 F CA -0.503 56.940 58.000 -0.930 0.000 0.946 139 F CB 2.465 40.691 39.000 -1.291 0.000 1.199 139 F HN 0.772 nan 8.300 nan 0.000 0.473 140 G N 1.708 110.418 108.800 -0.149 0.000 2.655 140 G HA2 0.460 4.419 3.960 -0.001 0.000 0.296 140 G HA3 0.460 4.419 3.960 -0.001 0.000 0.296 140 G C -2.123 172.929 174.900 0.254 0.000 1.485 140 G CA -0.785 44.432 45.100 0.194 0.000 0.869 140 G HN 0.362 nan 8.290 nan 0.000 0.540 141 L N 3.065 124.340 121.223 0.088 0.000 2.512 141 L HA 0.219 4.558 4.340 -0.001 0.000 0.247 141 L C 2.015 178.929 176.870 0.073 0.000 1.204 141 L CA 0.006 54.800 54.840 -0.076 0.000 1.153 141 L CB -0.228 41.720 42.059 -0.185 0.000 1.415 141 L HN 0.777 nan 8.230 nan 0.000 0.406 142 S N -0.649 115.150 115.700 0.164 0.000 2.507 142 S HA -0.153 4.317 4.470 -0.001 0.000 0.235 142 S C 1.416 176.028 174.600 0.019 0.000 0.988 142 S CA 0.432 58.684 58.200 0.086 0.000 0.944 142 S CB 0.056 63.264 63.200 0.013 0.000 0.762 142 S HN 0.490 nan 8.310 nan 0.000 0.526 143 E N 1.562 121.771 120.200 0.015 0.000 2.068 143 E HA -0.178 4.172 4.350 -0.001 0.000 0.207 143 E C 1.766 178.360 176.600 -0.012 0.000 1.032 143 E CA 1.509 57.907 56.400 -0.003 0.000 0.839 143 E CB -0.587 29.107 29.700 -0.010 0.000 0.758 143 E HN 0.555 nan 8.360 nan 0.000 0.457 144 I N 1.363 121.925 120.570 -0.012 0.000 2.248 144 I HA -0.298 3.872 4.170 -0.001 0.000 0.248 144 I C 1.269 177.375 176.117 -0.019 0.000 1.107 144 I CA 1.554 62.843 61.300 -0.019 0.000 1.373 144 I CB -0.260 37.725 38.000 -0.025 0.000 1.055 144 I HN 0.106 nan 8.210 nan 0.000 0.418 145 N N -0.319 118.372 118.700 -0.015 0.000 2.396 145 N HA -0.177 4.563 4.740 -0.001 0.000 0.180 145 N C 1.763 177.256 175.510 -0.029 0.000 1.028 145 N CA 1.749 54.787 53.050 -0.020 0.000 0.893 145 N CB -0.815 37.661 38.487 -0.018 0.000 0.967 145 N HN 0.723 nan 8.380 nan 0.000 0.440 146 W N 0.539 121.821 121.300 -0.030 0.000 3.290 146 W HA 0.528 5.188 4.660 -0.001 0.000 0.287 146 W C 1.549 178.054 176.519 -0.024 0.000 1.288 146 W CA -0.025 57.300 57.345 -0.033 0.000 1.725 146 W CB -0.684 28.753 29.460 -0.039 0.000 1.103 146 W HN 0.213 nan 8.180 nan 0.000 0.670 147 G N 0.698 109.485 108.800 -0.021 0.000 2.130 147 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.216 147 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.216 147 G C -0.127 174.764 174.900 -0.015 0.000 0.999 147 G CA 0.174 45.264 45.100 -0.018 0.000 0.686 147 G HN 1.444 nan 8.290 nan 0.000 0.515 148 I N -2.699 117.862 120.570 -0.014 0.000 2.828 148 I HA 0.835 5.005 4.170 -0.001 0.000 0.302 148 I C -2.277 173.832 176.117 -0.014 0.000 1.101 148 I CA -3.244 58.049 61.300 -0.012 0.000 1.031 148 I CB 2.221 40.217 38.000 -0.007 0.000 1.231 148 I HN -0.093 nan 8.210 nan 0.000 0.427 149 P HA 0.316 nan 4.420 nan 0.000 0.273 149 P C -2.676 174.613 177.300 -0.018 0.000 1.250 149 P CA -1.523 61.565 63.100 -0.020 0.000 0.793 149 P CB -0.647 31.041 31.700 -0.020 0.000 1.011 150 P HA 0.122 nan 4.420 nan 0.000 0.264 150 P C 0.409 177.701 177.300 -0.013 0.000 1.193 150 P CA 0.638 63.722 63.100 -0.026 0.000 0.763 150 P CB -0.005 31.665 31.700 -0.050 0.000 0.810 151 G N 2.353 111.156 108.800 0.004 0.000 2.502 151 G HA2 0.287 4.247 3.960 -0.001 0.000 0.305 151 G HA3 0.287 4.247 3.960 -0.001 0.000 0.305 151 G C 0.151 175.065 174.900 0.023 0.000 1.190 151 G CA -0.244 44.866 45.100 0.015 0.000 0.933 151 G HN 0.686 nan 8.290 nan 0.000 0.503 152 N N -1.962 116.762 118.700 0.039 0.000 1.191 152 N HA -0.225 4.515 4.740 -0.001 0.000 0.120 152 N C 0.676 176.178 175.510 -0.014 0.000 0.826 152 N CA 1.049 54.140 53.050 0.069 0.000 0.876 152 N CB -0.784 37.771 38.487 0.114 0.000 1.050 152 N HN 0.271 nan 8.380 nan 0.000 0.603 153 L N 1.753 122.936 121.223 -0.067 0.000 2.628 153 L HA 0.143 4.483 4.340 -0.001 0.000 0.229 153 L C 2.057 178.846 176.870 -0.135 0.000 1.137 153 L CA 0.326 55.012 54.840 -0.258 0.000 0.909 153 L CB -0.535 41.086 42.059 -0.729 0.000 1.137 153 L HN 0.365 nan 8.230 nan 0.000 0.470 154 V N -0.102 119.791 119.914 -0.035 0.000 2.282 154 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 154 V C 2.495 178.581 176.094 -0.013 0.000 1.057 154 V CA 2.198 64.509 62.300 0.018 0.000 1.032 154 V CB -0.428 31.402 31.823 0.012 0.000 0.645 154 V HN 0.460 nan 8.190 nan 0.000 0.447 155 S N -0.826 114.845 115.700 -0.048 0.000 2.402 155 S HA -0.179 4.290 4.470 -0.001 0.000 0.229 155 S C 1.997 176.569 174.600 -0.047 0.000 1.021 155 S CA 1.541 59.712 58.200 -0.048 0.000 0.974 155 S CB -0.256 62.911 63.200 -0.054 0.000 0.800 155 S HN 0.523 nan 8.310 nan 0.000 0.484 156 K N 2.424 122.775 120.400 -0.081 0.000 2.103 156 K HA 0.194 4.513 4.320 -0.001 0.000 0.204 156 K C 1.956 178.518 176.600 -0.064 0.000 1.052 156 K CA 1.202 57.431 56.287 -0.096 0.000 0.945 156 K CB -0.755 31.640 32.500 -0.175 0.000 0.722 156 K HN 0.185 nan 8.250 nan 0.000 0.443 157 A N 0.990 123.782 122.820 -0.047 0.000 1.892 157 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 157 A C 2.152 179.780 177.584 0.074 0.000 1.188 157 A CA 2.103 54.154 52.037 0.025 0.000 0.631 157 A CB -0.543 18.513 19.000 0.093 0.000 0.822 157 A HN 0.316 nan 8.150 nan 0.000 0.447 158 M N -0.631 119.024 119.600 0.092 0.000 2.086 158 M HA -0.128 4.352 4.480 -0.001 0.000 0.261 158 M C 2.587 178.911 176.300 0.041 0.000 1.067 158 M CA 1.655 57.011 55.300 0.093 0.000 1.116 158 M CB -1.574 31.068 32.600 0.071 0.000 1.348 158 M HN 0.499 nan 8.290 nan 0.000 0.407 159 A N 0.396 123.223 122.820 0.012 0.000 1.948 159 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 159 A C 1.840 179.432 177.584 0.014 0.000 1.177 159 A CA 2.176 54.217 52.037 0.007 0.000 0.636 159 A CB -0.797 18.197 19.000 -0.010 0.000 0.815 159 A HN 0.423 nan 8.150 nan 0.000 0.449 160 D N -1.219 119.186 120.400 0.008 0.000 2.224 160 D HA -0.062 4.577 4.640 -0.001 0.000 0.205 160 D C 2.052 178.373 176.300 0.036 0.000 0.965 160 D CA 1.924 55.933 54.000 0.016 0.000 0.852 160 D CB -0.081 40.725 40.800 0.010 0.000 0.947 160 D HN 0.667 nan 8.370 nan 0.000 0.494 161 T N -3.478 111.096 114.554 0.032 0.000 2.955 161 T HA 0.265 4.615 4.350 -0.001 0.000 0.251 161 T C 0.573 175.278 174.700 0.007 0.000 1.002 161 T CA -0.272 61.842 62.100 0.023 0.000 0.970 161 T CB 0.522 69.396 68.868 0.010 0.000 1.091 161 T HN -0.188 nan 8.240 nan 0.000 0.495 162 V N 1.676 121.599 119.914 0.015 0.000 2.680 162 V HA 0.766 4.886 4.120 -0.001 0.000 0.309 162 V C 0.999 177.105 176.094 0.020 0.000 1.052 162 V CA -1.086 61.214 62.300 0.001 0.000 0.908 162 V CB 1.429 33.254 31.823 0.004 0.000 1.001 162 V HN 0.542 nan 8.190 nan 0.000 0.431 163 G N 0.566 109.377 108.800 0.019 0.000 2.562 163 G HA2 0.036 3.995 3.960 -0.001 0.000 0.233 163 G HA3 0.036 3.995 3.960 -0.001 0.000 0.233 163 G C 0.712 175.656 174.900 0.073 0.000 1.266 163 G CA 0.664 45.792 45.100 0.047 0.000 0.852 163 G HN 1.058 nan 8.290 nan 0.000 0.581 164 H N 1.026 120.097 119.070 0.002 0.000 2.265 164 H HA -0.157 4.399 4.556 -0.000 0.000 0.293 164 H C 2.667 178.000 175.328 0.008 0.000 1.089 164 H CA 2.426 58.477 56.048 0.004 0.000 1.244 164 H CB 0.253 30.014 29.762 -0.001 0.000 1.355 164 H HN 0.378 nan 8.280 nan 0.000 0.485 165 R N 0.348 120.925 120.500 0.129 0.000 2.073 165 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 165 R C 2.533 178.832 176.300 -0.001 0.000 1.134 165 R CA 1.674 57.809 56.100 0.058 0.000 0.952 165 R CB -0.676 29.656 30.300 0.054 0.000 0.850 165 R HN 0.631 nan 8.270 nan 0.000 0.433 166 Q N -0.039 119.760 119.800 -0.001 0.000 2.050 166 Q HA -0.087 4.253 4.340 -0.001 0.000 0.202 166 Q C 2.258 178.324 176.000 0.110 0.000 0.980 166 Q CA 1.729 57.542 55.803 0.017 0.000 0.840 166 Q CB -0.067 28.689 28.738 0.031 0.000 0.898 166 Q HN 0.220 nan 8.270 nan 0.000 0.424 167 S N 0.935 116.670 115.700 0.058 0.000 2.359 167 S HA -0.159 4.310 4.470 -0.001 0.000 0.223 167 S C 1.950 176.559 174.600 0.015 0.000 1.039 167 S CA 1.144 59.374 58.200 0.049 0.000 1.042 167 S CB -0.313 62.875 63.200 -0.019 0.000 0.915 167 S HN 0.257 nan 8.310 nan 0.000 0.439 168 L N -0.355 120.822 121.223 -0.077 0.000 2.083 168 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 168 L C 2.282 179.123 176.870 -0.049 0.000 1.083 168 L CA 1.483 56.265 54.840 -0.097 0.000 0.752 168 L CB -0.558 41.403 42.059 -0.164 0.000 0.899 168 L HN 0.349 nan 8.230 nan 0.000 0.433 169 Y N -0.344 119.852 120.300 -0.173 0.000 2.097 169 Y HA -0.362 4.188 4.550 -0.001 0.000 0.282 169 Y C 2.442 178.179 175.900 -0.272 0.000 1.152 169 Y CA 1.887 59.825 58.100 -0.270 0.000 1.136 169 Y CB -0.381 37.813 38.460 -0.443 0.000 0.975 169 Y HN 0.045 nan 8.280 nan 0.000 0.498 170 Y N -0.442 119.935 120.300 0.128 0.000 2.293 170 Y HA -0.169 4.381 4.550 -0.001 0.000 0.291 170 Y C 2.364 178.259 175.900 -0.008 0.000 1.137 170 Y CA 1.467 59.624 58.100 0.096 0.000 1.202 170 Y CB -0.566 38.007 38.460 0.188 0.000 0.990 170 Y HN 0.144 nan 8.280 nan 0.000 0.537 171 I N -0.882 119.732 120.570 0.073 0.000 2.233 171 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 171 I C 2.142 178.229 176.117 -0.049 0.000 1.093 171 I CA 1.426 62.723 61.300 -0.005 0.000 1.380 171 I CB -0.295 37.684 38.000 -0.034 0.000 1.067 171 I HN 0.195 nan 8.210 nan 0.000 0.413 172 M N -0.174 119.368 119.600 -0.098 0.000 2.200 172 M HA -0.119 4.361 4.480 -0.001 0.000 0.265 172 M C 2.308 178.519 176.300 -0.148 0.000 1.066 172 M CA 2.028 57.257 55.300 -0.118 0.000 1.127 172 M CB -0.523 31.998 32.600 -0.131 0.000 1.379 172 M HN 0.375 nan 8.290 nan 0.000 0.420 173 T N -3.364 111.046 114.554 -0.240 0.000 3.051 173 T HA 0.246 4.596 4.350 -0.001 0.000 0.255 173 T C 1.608 176.256 174.700 -0.087 0.000 1.085 173 T CA 0.677 62.634 62.100 -0.237 0.000 1.109 173 T CB -0.158 68.423 68.868 -0.479 0.000 0.921 173 T HN 0.567 nan 8.240 nan 0.000 0.488 174 G N 2.005 110.798 108.800 -0.011 0.000 2.187 174 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.261 174 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.261 174 G C -0.009 175.002 174.900 0.185 0.000 1.000 174 G CA 0.408 45.563 45.100 0.092 0.000 0.718 174 G HN 0.689 nan 8.290 nan 0.000 0.519 175 K N 1.382 121.913 120.400 0.218 0.000 2.382 175 K HA 0.390 4.709 4.320 -0.001 0.000 0.275 175 K C 1.255 178.165 176.600 0.517 0.000 1.009 175 K CA 0.633 57.126 56.287 0.342 0.000 0.970 175 K CB 0.448 33.143 32.500 0.325 0.000 0.934 175 K HN 0.401 nan 8.250 nan 0.000 0.479 176 T N -0.070 114.728 114.554 0.406 0.000 2.899 176 T HA 0.552 4.901 4.350 -0.001 0.000 0.284 176 T C -0.170 174.740 174.700 0.349 0.000 1.004 176 T CA -0.767 61.516 62.100 0.304 0.000 1.043 176 T CB 0.232 69.268 68.868 0.281 0.000 1.013 176 T HN 0.457 nan 8.240 nan 0.000 0.518 177 F N -1.846 118.177 119.950 0.123 0.000 2.645 177 F HA 0.825 5.351 4.527 -0.000 0.000 0.310 177 F C 0.098 175.955 175.800 0.096 0.000 1.102 177 F CA -1.454 56.579 58.000 0.054 0.000 0.952 177 F CB 0.878 39.779 39.000 -0.165 0.000 1.326 177 F HN 0.899 nan 8.300 nan 0.000 0.456 178 G N 0.074 109.008 108.800 0.223 0.000 2.537 178 G HA2 0.431 4.391 3.960 -0.001 0.000 0.297 178 G HA3 0.431 4.391 3.960 -0.001 0.000 0.297 178 G C 0.722 175.745 174.900 0.206 0.000 1.310 178 G CA -0.553 44.629 45.100 0.136 0.000 1.027 178 G HN 1.126 nan 8.290 nan 0.000 0.505 179 G N -0.913 107.972 108.800 0.143 0.000 2.446 179 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.217 179 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.217 179 G C 1.642 176.566 174.900 0.041 0.000 1.168 179 G CA 1.103 46.283 45.100 0.132 0.000 0.771 179 G HN 0.457 nan 8.290 nan 0.000 0.551 180 Q N 0.145 119.961 119.800 0.027 0.000 2.096 180 Q HA -0.116 4.223 4.340 -0.001 0.000 0.204 180 Q C 2.501 178.492 176.000 -0.014 0.000 0.982 180 Q CA 1.630 57.433 55.803 0.000 0.000 0.850 180 Q CB -0.280 28.460 28.738 0.004 0.000 0.901 180 Q HN 0.455 nan 8.270 nan 0.000 0.422 181 K N 0.794 121.206 120.400 0.018 0.000 2.097 181 K HA -0.008 4.311 4.320 -0.001 0.000 0.205 181 K C 1.852 178.372 176.600 -0.132 0.000 1.050 181 K CA 1.231 57.502 56.287 -0.027 0.000 0.938 181 K CB -0.433 32.085 32.500 0.030 0.000 0.718 181 K HN 0.126 nan 8.250 nan 0.000 0.442 182 A N 0.597 123.357 122.820 -0.101 0.000 1.902 182 A HA -0.072 4.248 4.320 -0.001 0.000 0.217 182 A C 2.372 179.806 177.584 -0.251 0.000 1.181 182 A CA 2.042 53.904 52.037 -0.292 0.000 0.623 182 A CB -1.054 17.555 19.000 -0.651 0.000 0.818 182 A HN 0.414 nan 8.150 nan 0.000 0.443 183 A N -0.210 122.512 122.820 -0.164 0.000 1.898 183 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 183 A C 1.900 179.420 177.584 -0.107 0.000 1.181 183 A CA 1.652 53.616 52.037 -0.122 0.000 0.620 183 A CB -0.515 18.436 19.000 -0.082 0.000 0.819 183 A HN 0.630 nan 8.150 nan 0.000 0.442 184 E N -0.284 119.857 120.200 -0.099 0.000 2.150 184 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 184 E C 2.053 178.594 176.600 -0.098 0.000 0.985 184 E CA 1.498 57.848 56.400 -0.083 0.000 0.814 184 E CB -0.315 29.345 29.700 -0.067 0.000 0.752 184 E HN 0.913 nan 8.360 nan 0.000 0.466 185 M N -2.162 117.352 119.600 -0.144 0.000 2.595 185 M HA 0.264 4.743 4.480 -0.001 0.000 0.248 185 M C 1.259 177.490 176.300 -0.114 0.000 1.119 185 M CA 1.317 56.532 55.300 -0.142 0.000 1.079 185 M CB 0.518 32.982 32.600 -0.228 0.000 1.472 185 M HN 0.097 nan 8.290 nan 0.000 0.501 186 G N 1.484 110.215 108.800 -0.116 0.000 2.157 186 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.239 186 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.239 186 G C 0.396 175.235 174.900 -0.101 0.000 0.982 186 G CA 0.317 45.364 45.100 -0.088 0.000 0.650 186 G HN 0.479 nan 8.290 nan 0.000 0.527 187 L N 0.574 121.704 121.223 -0.155 0.000 2.083 187 L HA 0.366 4.706 4.340 -0.001 0.000 0.209 187 L C 1.531 178.290 176.870 -0.184 0.000 1.083 187 L CA 2.602 57.336 54.840 -0.176 0.000 0.752 187 L CB -0.073 41.814 42.059 -0.286 0.000 0.899 187 L HN 1.028 nan 8.230 nan 0.000 0.433 188 V N -4.850 114.948 119.914 -0.193 0.000 3.102 188 V HA 0.467 4.587 4.120 -0.001 0.000 0.312 188 V C 0.715 176.741 176.094 -0.113 0.000 1.135 188 V CA -0.603 61.603 62.300 -0.156 0.000 1.022 188 V CB 1.457 33.173 31.823 -0.179 0.000 1.056 188 V HN 0.136 nan 8.190 nan 0.000 0.436 189 N N 1.080 119.727 118.700 -0.089 0.000 2.142 189 N HA 0.015 4.754 4.740 -0.001 0.000 0.186 189 N C 0.325 175.795 175.510 -0.067 0.000 1.023 189 N CA 1.742 54.749 53.050 -0.072 0.000 0.852 189 N CB 0.009 38.459 38.487 -0.061 0.000 0.998 189 N HN 0.970 nan 8.380 nan 0.000 0.424 190 E N -2.063 118.097 120.200 -0.066 0.000 2.423 190 E HA 0.442 4.791 4.350 -0.001 0.000 0.280 190 E C -1.582 174.987 176.600 -0.051 0.000 1.030 190 E CA -0.974 55.393 56.400 -0.055 0.000 0.812 190 E CB 1.505 31.180 29.700 -0.042 0.000 1.313 190 E HN -0.167 nan 8.360 nan 0.000 0.456 191 S N 0.697 116.373 115.700 -0.041 0.000 2.561 191 S HA 0.622 5.092 4.470 -0.001 0.000 0.303 191 S C -0.780 173.805 174.600 -0.025 0.000 1.110 191 S CA -0.399 57.783 58.200 -0.030 0.000 1.034 191 S CB 1.108 64.294 63.200 -0.023 0.000 1.010 191 S HN 0.739 nan 8.310 nan 0.000 0.482 192 V N 2.516 122.415 119.914 -0.024 0.000 3.074 192 V HA 0.799 4.919 4.120 -0.001 0.000 0.314 192 V C -2.936 173.145 176.094 -0.022 0.000 1.117 192 V CA -2.969 59.319 62.300 -0.020 0.000 1.014 192 V CB 1.048 32.861 31.823 -0.016 0.000 1.057 192 V HN 0.610 nan 8.190 nan 0.000 0.438 193 P HA 0.130 nan 4.420 nan 0.000 0.267 193 P C 0.756 178.040 177.300 -0.026 0.000 1.200 193 P CA -0.161 62.925 63.100 -0.023 0.000 0.772 193 P CB 0.534 32.223 31.700 -0.018 0.000 0.855 194 L N 4.074 125.276 121.223 -0.035 0.000 2.064 194 L HA -0.291 4.049 4.340 -0.001 0.000 0.216 194 L C 2.152 179.010 176.870 -0.021 0.000 1.077 194 L CA 2.536 57.355 54.840 -0.035 0.000 0.766 194 L CB -1.685 40.346 42.059 -0.047 0.000 0.890 194 L HN 0.467 nan 8.230 nan 0.000 0.435 195 A N -1.473 121.336 122.820 -0.018 0.000 1.986 195 A HA -0.269 4.051 4.320 -0.001 0.000 0.220 195 A C 2.036 179.616 177.584 -0.007 0.000 1.171 195 A CA 2.098 54.127 52.037 -0.012 0.000 0.640 195 A CB -0.466 18.527 19.000 -0.012 0.000 0.811 195 A HN 0.691 nan 8.150 nan 0.000 0.451 196 Q N -1.421 118.376 119.800 -0.006 0.000 2.198 196 Q HA 0.325 4.665 4.340 -0.001 0.000 0.209 196 Q C 1.352 177.356 176.000 0.006 0.000 0.848 196 Q CA -0.273 55.530 55.803 0.001 0.000 0.974 196 Q CB 0.396 29.133 28.738 -0.002 0.000 1.115 196 Q HN 0.510 nan 8.270 nan 0.000 0.494 197 L N 1.013 122.239 121.223 0.005 0.000 2.017 197 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 197 L C 2.212 179.107 176.870 0.043 0.000 1.073 197 L CA 1.955 56.803 54.840 0.014 0.000 0.745 197 L CB -0.196 41.866 42.059 0.005 0.000 0.894 197 L HN 0.155 nan 8.230 nan 0.000 0.432 198 R N -0.698 119.832 120.500 0.051 0.000 2.115 198 R HA -0.182 4.158 4.340 -0.001 0.000 0.226 198 R C 2.250 178.610 176.300 0.100 0.000 1.100 198 R CA 1.548 57.704 56.100 0.094 0.000 0.980 198 R CB -0.220 30.109 30.300 0.050 0.000 0.875 198 R HN 0.648 nan 8.270 nan 0.000 0.445 199 E N -0.217 120.018 120.200 0.058 0.000 2.076 199 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 199 E C 1.789 178.416 176.600 0.044 0.000 0.979 199 E CA 0.933 57.363 56.400 0.049 0.000 0.807 199 E CB 0.192 29.909 29.700 0.028 0.000 0.761 199 E HN 0.192 nan 8.360 nan 0.000 0.454 200 V N 1.017 120.950 119.914 0.033 0.000 2.358 200 V HA -0.219 3.901 4.120 -0.001 0.000 0.246 200 V C 2.313 178.423 176.094 0.026 0.000 1.047 200 V CA 2.151 64.463 62.300 0.021 0.000 1.035 200 V CB -0.546 31.282 31.823 0.008 0.000 0.658 200 V HN 0.407 nan 8.190 nan 0.000 0.452 201 T N 0.135 114.715 114.554 0.042 0.000 2.746 201 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 201 T C 1.829 176.554 174.700 0.042 0.000 1.039 201 T CA 1.687 63.813 62.100 0.043 0.000 1.142 201 T CB -0.243 68.672 68.868 0.078 0.000 0.866 201 T HN 0.327 nan 8.240 nan 0.000 0.444 202 I N 0.807 121.426 120.570 0.082 0.000 2.252 202 I HA -0.158 4.011 4.170 -0.001 0.000 0.245 202 I C 2.782 178.924 176.117 0.043 0.000 1.102 202 I CA 1.363 62.714 61.300 0.084 0.000 1.385 202 I CB -0.290 37.793 38.000 0.139 0.000 1.064 202 I HN 0.339 nan 8.210 nan 0.000 0.414 203 E N 0.988 121.209 120.200 0.035 0.000 2.085 203 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 203 E C 2.209 178.814 176.600 0.008 0.000 0.994 203 E CA 1.324 57.736 56.400 0.020 0.000 0.801 203 E CB -0.046 29.663 29.700 0.016 0.000 0.743 203 E HN 0.299 nan 8.360 nan 0.000 0.453 204 L N 0.848 122.073 121.223 0.004 0.000 2.017 204 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 204 L C 2.286 179.150 176.870 -0.010 0.000 1.073 204 L CA 2.257 57.093 54.840 -0.007 0.000 0.745 204 L CB -0.965 41.087 42.059 -0.012 0.000 0.894 204 L HN 0.201 nan 8.230 nan 0.000 0.432 205 A N -0.253 122.559 122.820 -0.014 0.000 1.883 205 A HA -0.223 4.097 4.320 -0.001 0.000 0.217 205 A C 2.384 179.960 177.584 -0.013 0.000 1.186 205 A CA 1.815 53.836 52.037 -0.027 0.000 0.624 205 A CB -0.580 18.384 19.000 -0.060 0.000 0.822 205 A HN 0.516 nan 8.150 nan 0.000 0.444 206 R N -0.694 119.806 120.500 0.000 0.000 2.096 206 R HA -0.177 4.163 4.340 -0.001 0.000 0.235 206 R C 2.130 178.430 176.300 0.001 0.000 1.127 206 R CA 1.537 57.640 56.100 0.006 0.000 0.968 206 R CB -0.611 29.699 30.300 0.016 0.000 0.861 206 R HN 0.744 nan 8.270 nan 0.000 0.440 207 N N 1.099 119.798 118.700 -0.002 0.000 2.069 207 N HA -0.142 4.598 4.740 -0.001 0.000 0.191 207 N C 1.735 177.240 175.510 -0.008 0.000 1.031 207 N CA 1.092 54.138 53.050 -0.006 0.000 0.852 207 N CB -0.080 38.402 38.487 -0.009 0.000 1.018 207 N HN 0.120 nan 8.380 nan 0.000 0.423 208 L N -0.396 120.821 121.223 -0.010 0.000 2.217 208 L HA -0.047 4.292 4.340 -0.001 0.000 0.211 208 L C 1.752 178.618 176.870 -0.007 0.000 1.107 208 L CA 0.161 54.995 54.840 -0.010 0.000 0.783 208 L CB -0.298 41.755 42.059 -0.010 0.000 0.919 208 L HN 0.265 nan 8.230 nan 0.000 0.442 209 L N 0.125 121.345 121.223 -0.005 0.000 2.275 209 L HA -0.124 4.216 4.340 -0.001 0.000 0.215 209 L C 2.285 179.155 176.870 -0.001 0.000 1.119 209 L CA 1.549 56.388 54.840 -0.001 0.000 0.790 209 L CB -0.654 41.407 42.059 0.004 0.000 0.919 209 L HN 0.293 nan 8.230 nan 0.000 0.443 210 E N -0.792 119.407 120.200 -0.002 0.000 2.482 210 E HA -0.067 4.282 4.350 -0.001 0.000 0.196 210 E C 0.172 176.768 176.600 -0.007 0.000 1.047 210 E CA 0.134 56.532 56.400 -0.003 0.000 0.869 210 E CB 0.173 29.871 29.700 -0.003 0.000 0.836 210 E HN 0.307 nan 8.360 nan 0.000 0.520 211 K N 1.453 121.847 120.400 -0.010 0.000 2.087 211 K HA 0.141 4.460 4.320 -0.001 0.000 0.255 211 K C 0.121 176.712 176.600 -0.015 0.000 0.988 211 K CA -0.753 55.525 56.287 -0.014 0.000 0.915 211 K CB 0.444 32.933 32.500 -0.018 0.000 1.043 211 K HN -0.119 nan 8.250 nan 0.000 0.457 212 N N 2.779 121.468 118.700 -0.018 0.000 2.438 212 N HA 0.005 4.744 4.740 -0.001 0.000 0.267 212 N C -1.823 173.669 175.510 -0.029 0.000 1.222 212 N CA -1.208 51.830 53.050 -0.021 0.000 0.930 212 N CB 0.735 39.209 38.487 -0.020 0.000 1.083 212 N HN 0.140 nan 8.380 nan 0.000 0.476 213 P HA -0.144 nan 4.420 nan 0.000 0.216 213 P C 1.443 178.705 177.300 -0.063 0.000 1.153 213 P CA 0.814 63.890 63.100 -0.041 0.000 0.858 213 P CB 0.342 32.022 31.700 -0.034 0.000 0.789 214 V N -0.672 119.208 119.914 -0.057 0.000 2.427 214 V HA -0.172 3.947 4.120 -0.001 0.000 0.248 214 V C 2.480 178.528 176.094 -0.077 0.000 1.051 214 V CA 1.586 63.845 62.300 -0.069 0.000 1.048 214 V CB -1.118 30.675 31.823 -0.049 0.000 0.666 214 V HN -0.030 nan 8.190 nan 0.000 0.456 215 V N -0.530 119.349 119.914 -0.059 0.000 2.307 215 V HA -0.218 3.902 4.120 -0.001 0.000 0.245 215 V C 2.293 178.350 176.094 -0.063 0.000 1.045 215 V CA 1.750 64.018 62.300 -0.054 0.000 1.024 215 V CB -0.442 31.359 31.823 -0.037 0.000 0.651 215 V HN 0.436 nan 8.190 nan 0.000 0.449 216 L N -0.045 121.141 121.223 -0.062 0.000 2.012 216 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 216 L C 2.836 179.647 176.870 -0.099 0.000 1.073 216 L CA 2.029 56.833 54.840 -0.059 0.000 0.748 216 L CB -0.418 41.614 42.059 -0.045 0.000 0.891 216 L HN 0.318 nan 8.230 nan 0.000 0.431 217 R N -0.168 120.232 120.500 -0.166 0.000 2.080 217 R HA -0.225 4.115 4.340 -0.001 0.000 0.236 217 R C 2.201 178.268 176.300 -0.389 0.000 1.137 217 R CA 1.757 57.632 56.100 -0.375 0.000 0.943 217 R CB -0.340 29.738 30.300 -0.372 0.000 0.846 217 R HN 0.439 nan 8.270 nan 0.000 0.431 218 A N 0.695 123.396 122.820 -0.198 0.000 1.908 218 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 218 A C 2.380 179.943 177.584 -0.035 0.000 1.181 218 A CA 1.907 53.882 52.037 -0.104 0.000 0.627 218 A CB -0.808 18.143 19.000 -0.081 0.000 0.818 218 A HN 0.588 nan 8.150 nan 0.000 0.445 219 A N 0.744 123.544 122.820 -0.033 0.000 1.877 219 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 219 A C 2.161 179.801 177.584 0.093 0.000 1.186 219 A CA 2.047 54.094 52.037 0.016 0.000 0.620 219 A CB -0.464 18.530 19.000 -0.010 0.000 0.822 219 A HN 0.714 nan 8.150 nan 0.000 0.443 220 K N -0.976 119.476 120.400 0.088 0.000 2.116 220 K HA -0.110 4.209 4.320 -0.001 0.000 0.203 220 K C 1.765 178.571 176.600 0.343 0.000 1.052 220 K CA 1.349 57.752 56.287 0.194 0.000 0.952 220 K CB -0.712 31.884 32.500 0.160 0.000 0.729 220 K HN 0.702 nan 8.250 nan 0.000 0.446 221 H N 0.720 119.868 119.070 0.130 0.000 2.321 221 H HA -0.060 4.495 4.556 -0.001 0.000 0.300 221 H C 2.428 177.869 175.328 0.189 0.000 1.087 221 H CA 0.760 56.895 56.048 0.145 0.000 1.319 221 H CB -0.115 29.721 29.762 0.124 0.000 1.379 221 H HN 0.515 nan 8.280 nan 0.000 0.501 222 G N 0.728 109.719 108.800 0.318 0.000 2.469 222 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.219 222 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.219 222 G C 1.581 176.628 174.900 0.246 0.000 1.150 222 G CA 0.898 46.188 45.100 0.317 0.000 0.763 222 G HN 0.392 nan 8.290 nan 0.000 0.561 223 F N 1.549 121.559 119.950 0.101 0.000 2.113 223 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 223 F C 2.736 178.556 175.800 0.035 0.000 1.103 223 F CA 1.813 59.839 58.000 0.043 0.000 1.248 223 F CB -0.031 38.982 39.000 0.022 0.000 0.999 223 F HN 0.018 nan 8.300 nan 0.000 0.475 224 K N -0.162 120.264 120.400 0.043 0.000 2.097 224 K HA -0.217 4.103 4.320 -0.001 0.000 0.206 224 K C 2.190 178.674 176.600 -0.194 0.000 1.049 224 K CA 1.508 57.745 56.287 -0.084 0.000 0.933 224 K CB -0.306 32.235 32.500 0.068 0.000 0.717 224 K HN 0.128 nan 8.250 nan 0.000 0.442 225 R N 1.557 121.980 120.500 -0.128 0.000 2.090 225 R HA -0.094 4.246 4.340 -0.001 0.000 0.228 225 R C 2.431 178.532 176.300 -0.332 0.000 1.110 225 R CA 1.531 57.483 56.100 -0.246 0.000 0.973 225 R CB -0.867 29.232 30.300 -0.336 0.000 0.869 225 R HN 0.476 nan 8.270 nan 0.000 0.440 226 C N 0.276 119.412 119.300 -0.273 0.000 2.419 226 C HA 0.086 4.545 4.460 -0.001 0.000 0.281 226 C C 2.149 176.952 174.990 -0.312 0.000 1.336 226 C CA 0.290 59.147 59.018 -0.269 0.000 1.770 226 C CB -0.867 26.758 27.740 -0.192 0.000 1.929 226 C HN 0.426 nan 8.230 nan 0.000 0.509 227 R N 1.345 121.610 120.500 -0.392 0.000 2.139 227 R HA -0.126 4.214 4.340 -0.001 0.000 0.243 227 R C 2.026 178.209 176.300 -0.195 0.000 1.145 227 R CA 2.004 57.916 56.100 -0.313 0.000 0.976 227 R CB -0.400 29.689 30.300 -0.352 0.000 0.866 227 R HN 0.743 nan 8.270 nan 0.000 0.449 228 E N -0.209 119.871 120.200 -0.200 0.000 2.442 228 E HA 0.028 4.377 4.350 -0.001 0.000 0.195 228 E C -0.284 176.239 176.600 -0.128 0.000 1.030 228 E CA 0.137 56.447 56.400 -0.150 0.000 0.869 228 E CB 0.342 29.944 29.700 -0.163 0.000 0.857 228 E HN -0.014 nan 8.360 nan 0.000 0.505 229 L N 0.961 122.098 121.223 -0.144 0.000 2.342 229 L HA 0.208 4.548 4.340 -0.001 0.000 0.271 229 L C 0.666 177.513 176.870 -0.039 0.000 1.008 229 L CA -0.701 54.077 54.840 -0.103 0.000 0.818 229 L CB 1.574 43.542 42.059 -0.152 0.000 1.296 229 L HN -0.049 nan 8.230 nan 0.000 0.427 230 T N -2.328 112.241 114.554 0.024 0.000 2.701 230 T HA -0.003 4.347 4.350 -0.001 0.000 0.303 230 T C 1.020 175.819 174.700 0.165 0.000 1.030 230 T CA 0.136 62.309 62.100 0.123 0.000 1.010 230 T CB 0.323 69.262 68.868 0.119 0.000 1.007 230 T HN 0.460 nan 8.240 nan 0.000 0.532 231 W N 0.576 121.876 121.300 -0.001 0.000 2.388 231 W HA 0.102 4.762 4.660 -0.000 0.000 0.294 231 W C 3.166 179.702 176.519 0.027 0.000 1.212 231 W CA 1.624 58.976 57.345 0.011 0.000 1.271 231 W CB -1.243 28.224 29.460 0.011 0.000 1.126 231 W HN 1.042 nan 8.180 nan 0.000 0.535 232 E N 0.426 120.778 120.200 0.254 0.000 2.051 232 E HA -0.262 4.088 4.350 -0.001 0.000 0.192 232 E C 1.697 178.373 176.600 0.126 0.000 0.991 232 E CA 1.887 58.386 56.400 0.165 0.000 0.799 232 E CB -1.051 28.721 29.700 0.120 0.000 0.748 232 E HN 0.558 nan 8.360 nan 0.000 0.449 233 Q N 0.043 119.903 119.800 0.100 0.000 2.077 233 Q HA -0.159 4.181 4.340 -0.001 0.000 0.206 233 Q C 2.338 178.398 176.000 0.101 0.000 0.989 233 Q CA 1.489 57.339 55.803 0.079 0.000 0.853 233 Q CB -0.106 28.653 28.738 0.036 0.000 0.907 233 Q HN 0.452 nan 8.270 nan 0.000 0.418 234 N N 0.564 119.306 118.700 0.069 0.000 2.309 234 N HA -0.171 4.569 4.740 -0.001 0.000 0.182 234 N C 1.538 177.089 175.510 0.067 0.000 1.018 234 N CA 0.815 53.905 53.050 0.066 0.000 0.876 234 N CB -0.077 38.361 38.487 -0.081 0.000 0.972 234 N HN 0.360 nan 8.380 nan 0.000 0.434 235 E N 0.736 120.992 120.200 0.093 0.000 2.118 235 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 235 E C 1.251 177.981 176.600 0.217 0.000 0.992 235 E CA 1.192 57.677 56.400 0.143 0.000 0.804 235 E CB 0.070 29.886 29.700 0.193 0.000 0.741 235 E HN 0.200 nan 8.360 nan 0.000 0.458 236 D N -0.521 119.984 120.400 0.176 0.000 2.085 236 D HA -0.189 4.451 4.640 -0.001 0.000 0.199 236 D C 1.936 178.331 176.300 0.158 0.000 0.981 236 D CA 1.162 55.261 54.000 0.165 0.000 0.834 236 D CB -0.570 40.309 40.800 0.133 0.000 0.992 236 D HN 0.292 nan 8.370 nan 0.000 0.457 237 Y N 0.909 121.234 120.300 0.042 0.000 2.128 237 Y HA -0.146 4.404 4.550 -0.001 0.000 0.284 237 Y C 2.298 178.202 175.900 0.008 0.000 1.154 237 Y CA 1.690 59.801 58.100 0.019 0.000 1.149 237 Y CB -0.298 38.157 38.460 -0.008 0.000 0.976 237 Y HN -0.017 nan 8.280 nan 0.000 0.505 238 L N -1.251 119.898 121.223 -0.123 0.000 2.056 238 L HA -0.243 4.096 4.340 -0.001 0.000 0.207 238 L C 2.221 178.942 176.870 -0.248 0.000 1.078 238 L CA 1.506 56.185 54.840 -0.268 0.000 0.749 238 L CB -0.824 41.116 42.059 -0.199 0.000 0.901 238 L HN 0.285 nan 8.230 nan 0.000 0.433 239 Y N -0.240 119.999 120.300 -0.101 0.000 2.224 239 Y HA -0.269 4.280 4.550 -0.001 0.000 0.289 239 Y C 2.647 178.484 175.900 -0.104 0.000 1.146 239 Y CA 0.800 58.853 58.100 -0.077 0.000 1.182 239 Y CB -0.212 38.227 38.460 -0.035 0.000 0.983 239 Y HN 0.175 nan 8.280 nan 0.000 0.524 240 A N 0.183 123.015 122.820 0.019 0.000 1.902 240 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 240 A C 2.148 179.654 177.584 -0.130 0.000 1.181 240 A CA 1.497 53.504 52.037 -0.050 0.000 0.623 240 A CB -0.307 18.660 19.000 -0.055 0.000 0.818 240 A HN 0.178 nan 8.150 nan 0.000 0.443 241 K N -0.429 119.802 120.400 -0.282 0.000 2.097 241 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 241 K C 1.922 178.445 176.600 -0.129 0.000 1.050 241 K CA 1.199 57.330 56.287 -0.259 0.000 0.938 241 K CB -0.816 31.450 32.500 -0.390 0.000 0.718 241 K HN 0.552 nan 8.250 nan 0.000 0.442 242 L N 1.528 122.694 121.223 -0.094 0.000 2.027 242 L HA -0.178 4.162 4.340 -0.001 0.000 0.206 242 L C 1.619 178.486 176.870 -0.006 0.000 1.074 242 L CA 1.782 56.601 54.840 -0.035 0.000 0.745 242 L CB -0.239 41.826 42.059 0.010 0.000 0.898 242 L HN 0.032 nan 8.230 nan 0.000 0.433 243 D N -0.646 119.762 120.400 0.013 0.000 2.117 243 D HA -0.255 4.385 4.640 -0.001 0.000 0.197 243 D C 2.023 178.317 176.300 -0.010 0.000 0.987 243 D CA 1.463 55.468 54.000 0.008 0.000 0.829 243 D CB -0.192 40.617 40.800 0.015 0.000 0.961 243 D HN 0.545 nan 8.370 nan 0.000 0.460 244 Q N 0.565 120.350 119.800 -0.024 0.000 2.135 244 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 244 Q C 2.085 178.069 176.000 -0.026 0.000 0.981 244 Q CA 1.740 57.528 55.803 -0.025 0.000 0.856 244 Q CB -0.115 28.603 28.738 -0.033 0.000 0.902 244 Q HN 0.091 nan 8.270 nan 0.000 0.425 245 S N -0.593 115.086 115.700 -0.035 0.000 2.368 245 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 245 S C 2.315 176.901 174.600 -0.023 0.000 1.030 245 S CA 1.740 59.919 58.200 -0.035 0.000 0.999 245 S CB -0.372 62.804 63.200 -0.041 0.000 0.844 245 S HN 0.621 nan 8.310 nan 0.000 0.459 246 R N 0.786 121.277 120.500 -0.015 0.000 2.092 246 R HA 0.124 4.464 4.340 -0.001 0.000 0.231 246 R C 2.261 178.555 176.300 -0.009 0.000 1.119 246 R CA 1.639 57.733 56.100 -0.009 0.000 0.970 246 R CB -1.652 28.646 30.300 -0.002 0.000 0.864 246 R HN 0.557 nan 8.270 nan 0.000 0.440 247 L N 0.288 121.506 121.223 -0.010 0.000 2.017 247 L HA 0.046 4.386 4.340 -0.001 0.000 0.208 247 L C 2.223 179.087 176.870 -0.010 0.000 1.073 247 L CA 1.778 56.613 54.840 -0.008 0.000 0.745 247 L CB -0.142 41.913 42.059 -0.007 0.000 0.894 247 L HN 0.367 nan 8.230 nan 0.000 0.432 248 L N 0.140 121.355 121.223 -0.013 0.000 2.554 248 L HA -0.003 4.337 4.340 -0.001 0.000 0.226 248 L C 1.166 178.025 176.870 -0.017 0.000 1.137 248 L CA 0.756 55.587 54.840 -0.015 0.000 0.863 248 L CB -0.779 41.268 42.059 -0.019 0.000 0.985 248 L HN 0.526 nan 8.230 nan 0.000 0.451 249 D N -0.764 119.625 120.400 -0.017 0.000 3.041 249 D HA -0.287 4.353 4.640 -0.001 0.000 0.214 249 D C 0.246 176.536 176.300 -0.018 0.000 1.153 249 D CA 1.978 55.969 54.000 -0.015 0.000 0.972 249 D CB -1.259 39.534 40.800 -0.010 0.000 1.126 249 D HN 0.546 nan 8.370 nan 0.000 0.400 250 T N 0.000 114.541 114.554 -0.022 0.000 3.816 250 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 250 T CA 0.000 nan 62.100 nan 0.000 1.349 250 T CB 0.000 nan 68.868 nan 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658