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 1wyi_1_B DATA FIRST_RESID 1 DATA SEQUENCE APSRKFFVGG NWKMNGRKQS LGELIGTLNA AKVPADTEVV CAPPTAYIDF DATA SEQUENCE ARQKLDPKIA VAAQNCYKVT NGAFTGEISP GMIKDCGATW VVLGHSERRH DATA SEQUENCE VFGESDELIG QKVAHALAEG LGVIACIGEK LDEREAGITE KVVFEQTKVI DATA SEQUENCE ADNVKDWSKV VLAYEPVWAI GTGKTATPQQ AQEVHEKLRG WLKSNVSDAV DATA SEQUENCE AQSTRIIYGG SVTGATCKEL ASQPDVDGFL VGGASLKPEF VDIINAKQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.056 52.037 0.032 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 P HA -0.160 nan 4.420 nan 0.000 0.213 2 P C 0.958 178.275 177.300 0.029 0.000 1.176 2 P CA 2.012 65.123 63.100 0.019 0.000 0.919 2 P CB 0.002 31.711 31.700 0.014 0.000 0.791 3 S N 1.337 117.058 115.700 0.034 0.000 2.611 3 S HA 0.030 4.500 4.470 -0.000 0.000 0.317 3 S C 0.206 174.841 174.600 0.059 0.000 1.208 3 S CA -0.223 58.003 58.200 0.044 0.000 1.217 3 S CB -0.675 62.551 63.200 0.042 0.000 1.085 3 S HN 0.048 nan 8.310 nan 0.000 0.529 4 R N 2.664 123.204 120.500 0.066 0.000 2.272 4 R HA 0.163 4.503 4.340 -0.000 0.000 0.334 4 R C 0.351 176.722 176.300 0.119 0.000 1.117 4 R CA -0.365 55.783 56.100 0.080 0.000 0.966 4 R CB 0.326 30.667 30.300 0.068 0.000 1.049 4 R HN 0.656 nan 8.270 nan 0.000 0.477 5 K N 3.351 123.826 120.400 0.125 0.000 2.491 5 K HA -0.092 4.228 4.320 -0.000 0.000 0.279 5 K C -0.212 176.526 176.600 0.229 0.000 1.026 5 K CA -0.027 56.360 56.287 0.166 0.000 1.070 5 K CB 0.286 32.879 32.500 0.154 0.000 0.887 5 K HN 0.255 nan 8.250 nan 0.000 0.481 6 F N 4.848 124.840 119.950 0.070 0.000 2.629 6 F HA -0.001 4.525 4.527 -0.000 0.000 0.377 6 F C -0.334 175.538 175.800 0.120 0.000 1.101 6 F CA 0.461 58.501 58.000 0.066 0.000 1.301 6 F CB 0.114 39.134 39.000 0.035 0.000 1.062 6 F HN 0.426 nan 8.300 nan 0.000 0.583 7 F N 7.250 126.875 119.950 -0.543 0.000 2.434 7 F HA 0.456 4.983 4.527 0.000 0.000 0.355 7 F C -1.353 174.146 175.800 -0.503 0.000 1.115 7 F CA -0.931 56.823 58.000 -0.410 0.000 1.010 7 F CB 1.073 39.881 39.000 -0.321 0.000 1.234 7 F HN 0.194 nan 8.300 nan 0.000 0.439 8 V N 7.012 126.484 119.914 -0.735 0.000 2.311 8 V HA 0.787 4.907 4.120 -0.000 0.000 0.275 8 V C -0.070 175.758 176.094 -0.443 0.000 1.022 8 V CA -0.054 61.994 62.300 -0.419 0.000 0.830 8 V CB 0.571 32.281 31.823 -0.189 0.000 1.012 8 V HN 0.857 nan 8.190 nan 0.000 0.452 9 G N 4.258 112.877 108.800 -0.301 0.000 2.356 9 G HA2 0.612 4.572 3.960 -0.000 0.000 0.322 9 G HA3 0.612 4.572 3.960 -0.000 0.000 0.322 9 G C -0.041 174.902 174.900 0.072 0.000 1.125 9 G CA -0.320 44.660 45.100 -0.199 0.000 0.885 9 G HN 1.213 nan 8.290 nan 0.000 0.467 10 G N 0.665 109.433 108.800 -0.054 0.000 2.588 10 G HA2 0.362 4.322 3.960 -0.000 0.000 0.312 10 G HA3 0.362 4.322 3.960 -0.000 0.000 0.312 10 G C -0.509 174.243 174.900 -0.248 0.000 1.257 10 G CA -0.630 44.355 45.100 -0.192 0.000 0.994 10 G HN 0.541 nan 8.290 nan 0.000 0.498 11 N N 2.554 121.223 118.700 -0.051 0.000 2.521 11 N HA 0.133 4.873 4.740 -0.000 0.000 0.236 11 N C 0.764 176.343 175.510 0.116 0.000 1.067 11 N CA -1.038 51.987 53.050 -0.041 0.000 0.939 11 N CB 0.344 38.855 38.487 0.039 0.000 1.201 11 N HN 0.509 nan 8.380 nan 0.000 0.511 12 W N 3.448 124.691 121.300 -0.096 0.000 2.465 12 W HA 0.067 4.727 4.660 0.000 0.000 0.268 12 W C 1.138 177.626 176.519 -0.053 0.000 1.242 12 W CA -0.172 57.125 57.345 -0.079 0.000 1.248 12 W CB -0.710 28.712 29.460 -0.062 0.000 1.118 12 W HN 0.524 nan 8.180 nan 0.000 0.587 13 K N -1.511 118.967 120.400 0.129 0.000 1.909 13 K HA -0.335 3.985 4.320 -0.000 0.000 0.242 13 K C 0.347 176.991 176.600 0.074 0.000 1.617 13 K CA 1.516 57.823 56.287 0.033 0.000 0.522 13 K CB -1.592 30.914 32.500 0.011 0.000 0.770 13 K HN 0.049 nan 8.250 nan 0.000 0.792 14 M N 2.432 122.066 119.600 0.056 0.000 2.901 14 M HA 0.207 4.687 4.480 -0.000 0.000 0.294 14 M C -1.306 175.038 176.300 0.074 0.000 1.255 14 M CA -0.131 55.207 55.300 0.063 0.000 1.274 14 M CB -0.065 32.559 32.600 0.040 0.000 1.173 14 M HN 0.339 nan 8.290 nan 0.000 0.525 15 N N 1.368 120.131 118.700 0.105 0.000 2.416 15 N HA 0.727 5.466 4.740 -0.000 0.000 0.276 15 N C -0.595 174.961 175.510 0.075 0.000 1.261 15 N CA 0.187 53.277 53.050 0.067 0.000 0.790 15 N CB 2.166 40.668 38.487 0.026 0.000 1.554 15 N HN 0.695 nan 8.380 nan 0.000 0.481 16 G N 0.730 109.537 108.800 0.012 0.000 2.814 16 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.677 16 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.677 16 G C -1.121 173.785 174.900 0.011 0.000 1.429 16 G CA -0.636 44.439 45.100 -0.041 0.000 0.868 16 G HN 0.587 nan 8.290 nan 0.000 0.553 17 R N -0.542 119.862 120.500 -0.159 0.000 2.795 17 R HA 0.458 4.798 4.340 -0.000 0.000 0.268 17 R C 1.390 177.334 176.300 -0.593 0.000 1.041 17 R CA -0.498 55.425 56.100 -0.295 0.000 0.927 17 R CB 0.497 30.729 30.300 -0.113 0.000 1.235 17 R HN 0.620 nan 8.270 nan 0.000 0.463 18 K N 0.962 120.893 120.400 -0.782 0.000 2.015 18 K HA -0.321 3.999 4.320 -0.000 0.000 0.220 18 K C 1.776 178.212 176.600 -0.272 0.000 1.055 18 K CA 2.329 58.132 56.287 -0.806 0.000 0.951 18 K CB -0.049 31.958 32.500 -0.820 0.000 0.725 18 K HN 0.324 nan 8.250 nan 0.000 0.449 19 Q N 1.240 120.929 119.800 -0.185 0.000 1.998 19 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 19 Q C 2.150 178.102 176.000 -0.081 0.000 1.002 19 Q CA 2.630 58.382 55.803 -0.084 0.000 0.858 19 Q CB -0.930 27.763 28.738 -0.075 0.000 0.932 19 Q HN 0.278 nan 8.270 nan 0.000 0.416 20 S N -1.084 114.545 115.700 -0.119 0.000 2.377 20 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 20 S C 1.836 176.340 174.600 -0.160 0.000 1.042 20 S CA 1.710 59.831 58.200 -0.132 0.000 1.086 20 S CB -0.605 62.509 63.200 -0.144 0.000 0.995 20 S HN 0.407 nan 8.310 nan 0.000 0.428 21 L N 1.829 122.937 121.223 -0.192 0.000 2.187 21 L HA 0.067 4.407 4.340 -0.000 0.000 0.213 21 L C 2.664 179.518 176.870 -0.027 0.000 1.100 21 L CA 1.737 56.462 54.840 -0.191 0.000 0.765 21 L CB -1.433 40.554 42.059 -0.119 0.000 0.904 21 L HN 0.541 nan 8.230 nan 0.000 0.437 22 G N -1.264 107.582 108.800 0.076 0.000 2.402 22 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.216 22 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.216 22 G C 1.502 176.403 174.900 0.001 0.000 1.162 22 G CA 0.491 45.654 45.100 0.104 0.000 0.777 22 G HN 0.449 nan 8.290 nan 0.000 0.539 23 E N -0.292 119.889 120.200 -0.031 0.000 2.110 23 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 23 E C 2.347 178.911 176.600 -0.061 0.000 0.988 23 E CA 0.656 57.030 56.400 -0.044 0.000 0.804 23 E CB -0.139 29.528 29.700 -0.055 0.000 0.745 23 E HN 0.338 nan 8.360 nan 0.000 0.458 24 L N 1.075 122.230 121.223 -0.114 0.000 2.027 24 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 24 L C 2.020 178.855 176.870 -0.059 0.000 1.074 24 L CA 1.441 56.195 54.840 -0.144 0.000 0.745 24 L CB -0.260 41.586 42.059 -0.354 0.000 0.898 24 L HN 0.098 nan 8.230 nan 0.000 0.433 25 I N -0.455 120.092 120.570 -0.038 0.000 2.179 25 I HA -0.238 3.931 4.170 -0.000 0.000 0.242 25 I C 2.444 178.573 176.117 0.020 0.000 1.088 25 I CA 1.386 62.706 61.300 0.034 0.000 1.357 25 I CB -1.036 36.968 38.000 0.007 0.000 1.051 25 I HN 0.428 nan 8.210 nan 0.000 0.409 26 G N -0.150 108.647 108.800 -0.005 0.000 2.450 26 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 26 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 26 G C 1.627 176.535 174.900 0.013 0.000 1.130 26 G CA 1.470 46.568 45.100 -0.002 0.000 0.760 26 G HN 0.285 nan 8.290 nan 0.000 0.557 27 T N 1.346 115.910 114.554 0.017 0.000 2.639 27 T HA -0.033 4.316 4.350 -0.000 0.000 0.261 27 T C 2.439 177.172 174.700 0.055 0.000 1.053 27 T CA 1.041 63.159 62.100 0.029 0.000 1.158 27 T CB -0.324 68.560 68.868 0.026 0.000 0.863 27 T HN 0.173 nan 8.240 nan 0.000 0.413 28 L N 1.280 122.557 121.223 0.091 0.000 2.129 28 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 28 L C 2.296 179.219 176.870 0.088 0.000 1.087 28 L CA 1.049 55.966 54.840 0.128 0.000 0.757 28 L CB -0.777 41.407 42.059 0.209 0.000 0.896 28 L HN 0.211 nan 8.230 nan 0.000 0.434 29 N N 0.078 118.816 118.700 0.064 0.000 2.453 29 N HA -0.086 4.654 4.740 -0.000 0.000 0.183 29 N C 1.514 177.045 175.510 0.034 0.000 1.041 29 N CA 1.172 54.248 53.050 0.044 0.000 0.900 29 N CB -0.044 38.458 38.487 0.025 0.000 0.961 29 N HN 0.331 nan 8.380 nan 0.000 0.443 30 A N -0.903 121.937 122.820 0.033 0.000 2.348 30 A HA 0.567 4.887 4.320 -0.000 0.000 0.224 30 A C 0.680 178.280 177.584 0.027 0.000 1.227 30 A CA -0.114 51.938 52.037 0.025 0.000 0.885 30 A CB 0.137 19.149 19.000 0.019 0.000 0.933 30 A HN 0.167 nan 8.150 nan 0.000 0.506 31 A N 1.108 123.950 122.820 0.037 0.000 2.276 31 A HA 0.483 4.803 4.320 -0.000 0.000 0.300 31 A C 0.407 178.009 177.584 0.029 0.000 1.235 31 A CA -0.554 51.502 52.037 0.033 0.000 0.867 31 A CB 0.178 19.204 19.000 0.045 0.000 1.137 31 A HN 0.203 nan 8.150 nan 0.000 0.527 32 K N 3.248 123.660 120.400 0.020 0.000 2.416 32 K HA 0.183 4.503 4.320 -0.000 0.000 0.283 32 K C -0.956 175.656 176.600 0.020 0.000 1.037 32 K CA 0.172 56.471 56.287 0.020 0.000 0.995 32 K CB 0.401 32.909 32.500 0.014 0.000 0.938 32 K HN 0.352 nan 8.250 nan 0.000 0.475 33 V N 8.436 128.367 119.914 0.028 0.000 2.320 33 V HA 0.179 4.299 4.120 -0.000 0.000 0.265 33 V C -1.755 174.360 176.094 0.036 0.000 1.048 33 V CA -1.593 60.726 62.300 0.032 0.000 0.865 33 V CB 0.672 32.521 31.823 0.044 0.000 1.043 33 V HN 0.777 nan 8.190 nan 0.000 0.474 34 P HA 0.099 nan 4.420 nan 0.000 0.267 34 P C 0.741 178.072 177.300 0.052 0.000 1.205 34 P CA -0.027 63.094 63.100 0.036 0.000 0.765 34 P CB 1.414 33.131 31.700 0.028 0.000 0.828 35 A N 3.056 125.905 122.820 0.048 0.000 2.076 35 A HA -0.201 4.118 4.320 -0.000 0.000 0.220 35 A C 1.818 179.445 177.584 0.072 0.000 1.160 35 A CA 1.711 53.783 52.037 0.058 0.000 0.653 35 A CB -0.955 18.073 19.000 0.048 0.000 0.801 35 A HN 0.542 nan 8.150 nan 0.000 0.455 36 D N -0.697 119.742 120.400 0.064 0.000 2.378 36 D HA 0.011 4.651 4.640 -0.000 0.000 0.227 36 D C 0.068 176.450 176.300 0.136 0.000 1.012 36 D CA 0.868 54.913 54.000 0.074 0.000 0.905 36 D CB 0.004 40.822 40.800 0.031 0.000 0.895 36 D HN 0.360 nan 8.370 nan 0.000 0.532 37 T N -0.704 113.936 114.554 0.143 0.000 2.906 37 T HA 0.407 4.757 4.350 -0.000 0.000 0.295 37 T C -0.871 173.907 174.700 0.129 0.000 1.075 37 T CA -0.878 61.342 62.100 0.201 0.000 1.005 37 T CB 2.532 71.528 68.868 0.212 0.000 1.136 37 T HN -0.079 nan 8.240 nan 0.000 0.498 38 E N 1.483 121.736 120.200 0.089 0.000 2.325 38 E HA 0.514 4.864 4.350 -0.000 0.000 0.248 38 E C -1.315 175.163 176.600 -0.203 0.000 0.912 38 E CA -0.586 55.839 56.400 0.042 0.000 0.782 38 E CB 1.390 31.209 29.700 0.199 0.000 1.264 38 E HN 0.434 nan 8.360 nan 0.000 0.417 39 V N 4.654 124.486 119.914 -0.137 0.000 2.539 39 V HA 0.659 4.779 4.120 -0.000 0.000 0.292 39 V C -1.056 174.936 176.094 -0.170 0.000 1.045 39 V CA -0.149 62.038 62.300 -0.189 0.000 0.945 39 V CB 1.565 33.374 31.823 -0.023 0.000 0.993 39 V HN 0.448 nan 8.190 nan 0.000 0.464 40 V N 5.399 125.160 119.914 -0.254 0.000 2.760 40 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 40 V C -0.563 175.428 176.094 -0.171 0.000 1.077 40 V CA -0.561 61.624 62.300 -0.192 0.000 0.910 40 V CB 1.809 33.418 31.823 -0.357 0.000 1.008 40 V HN 1.028 nan 8.190 nan 0.000 0.424 41 C N 3.869 123.039 119.300 -0.216 0.000 2.298 41 C HA 0.796 5.256 4.460 -0.000 0.000 0.323 41 C C 0.716 175.290 174.990 -0.695 0.000 1.284 41 C CA -0.654 58.034 59.018 -0.550 0.000 1.577 41 C CB 0.654 28.073 27.740 -0.536 0.000 2.249 41 C HN 0.989 nan 8.230 nan 0.000 0.497 42 A N 6.928 129.268 122.820 -0.801 0.000 2.444 42 A HA 0.645 4.965 4.320 -0.000 0.000 0.332 42 A C -2.303 174.874 177.584 -0.679 0.000 1.430 42 A CA -1.008 50.704 52.037 -0.542 0.000 0.975 42 A CB -0.023 18.805 19.000 -0.287 0.000 1.147 42 A HN 0.694 nan 8.150 nan 0.000 0.524 43 P HA 0.343 nan 4.420 nan 0.000 0.278 43 P C -2.904 174.427 177.300 0.050 0.000 1.258 43 P CA -1.827 61.194 63.100 -0.133 0.000 0.811 43 P CB 0.578 32.295 31.700 0.028 0.000 1.063 44 P HA 0.003 nan 4.420 nan 0.000 0.271 44 P C 0.920 178.225 177.300 0.009 0.000 1.218 44 P CA 0.289 63.434 63.100 0.075 0.000 0.780 44 P CB 0.024 31.785 31.700 0.103 0.000 0.901 45 T N 2.155 116.678 114.554 -0.052 0.000 2.714 45 T HA -0.247 4.103 4.350 -0.000 0.000 0.268 45 T C 1.854 176.497 174.700 -0.094 0.000 1.036 45 T CA 2.432 64.495 62.100 -0.063 0.000 1.148 45 T CB -0.746 68.076 68.868 -0.076 0.000 0.856 45 T HN 0.577 nan 8.240 nan 0.000 0.462 46 A N 0.253 122.940 122.820 -0.222 0.000 2.015 46 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 46 A C 1.397 178.807 177.584 -0.290 0.000 1.163 46 A CA 1.052 52.882 52.037 -0.346 0.000 0.646 46 A CB -0.568 18.071 19.000 -0.601 0.000 0.806 46 A HN 0.613 nan 8.150 nan 0.000 0.448 47 Y N -0.798 119.551 120.300 0.081 0.000 2.607 47 Y HA 0.357 4.907 4.550 0.000 0.000 0.266 47 Y C 1.498 177.512 175.900 0.189 0.000 1.178 47 Y CA -1.291 56.908 58.100 0.166 0.000 1.226 47 Y CB -0.608 37.984 38.460 0.220 0.000 1.144 47 Y HN 0.213 nan 8.280 nan 0.000 0.528 48 I N -0.185 120.505 120.570 0.200 0.000 2.142 48 I HA -0.291 3.879 4.170 -0.000 0.000 0.240 48 I C 2.374 178.574 176.117 0.138 0.000 1.078 48 I CA 1.773 63.147 61.300 0.123 0.000 1.343 48 I CB -0.040 37.992 38.000 0.054 0.000 1.046 48 I HN 0.157 nan 8.210 nan 0.000 0.405 49 D N 0.811 121.302 120.400 0.151 0.000 2.078 49 D HA -0.251 4.389 4.640 -0.000 0.000 0.193 49 D C 2.089 178.503 176.300 0.190 0.000 0.990 49 D CA 1.404 55.487 54.000 0.138 0.000 0.827 49 D CB -0.269 40.607 40.800 0.127 0.000 0.975 49 D HN 0.207 nan 8.370 nan 0.000 0.451 50 F N 1.522 121.546 119.950 0.124 0.000 2.043 50 F HA -0.278 4.248 4.527 -0.000 0.000 0.297 50 F C 2.221 178.082 175.800 0.103 0.000 1.118 50 F CA 2.577 60.648 58.000 0.119 0.000 1.202 50 F CB -0.853 38.248 39.000 0.168 0.000 0.965 50 F HN 0.028 nan 8.300 nan 0.000 0.482 51 A N 0.197 123.112 122.820 0.158 0.000 1.883 51 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 51 A C 2.214 179.778 177.584 -0.033 0.000 1.186 51 A CA 2.066 54.125 52.037 0.036 0.000 0.624 51 A CB -0.904 18.234 19.000 0.230 0.000 0.822 51 A HN 0.444 nan 8.150 nan 0.000 0.444 52 R N 0.162 120.669 120.500 0.012 0.000 2.127 52 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 52 R C 2.138 178.420 176.300 -0.031 0.000 1.134 52 R CA 2.208 58.308 56.100 -0.000 0.000 0.975 52 R CB -0.638 29.673 30.300 0.018 0.000 0.865 52 R HN 0.728 nan 8.270 nan 0.000 0.447 53 Q N -0.553 119.212 119.800 -0.059 0.000 2.123 53 Q HA -0.051 4.288 4.340 -0.000 0.000 0.199 53 Q C 1.549 177.473 176.000 -0.127 0.000 0.966 53 Q CA 1.154 56.912 55.803 -0.075 0.000 0.845 53 Q CB 0.104 28.805 28.738 -0.061 0.000 0.907 53 Q HN 0.145 nan 8.270 nan 0.000 0.439 54 K N 0.020 120.280 120.400 -0.232 0.000 2.211 54 K HA 0.073 4.393 4.320 -0.000 0.000 0.201 54 K C 0.745 177.276 176.600 -0.116 0.000 1.052 54 K CA 0.001 56.149 56.287 -0.232 0.000 0.973 54 K CB -0.232 32.002 32.500 -0.444 0.000 0.766 54 K HN 0.083 nan 8.250 nan 0.000 0.466 55 L N 2.986 124.163 121.223 -0.076 0.000 2.483 55 L HA -0.023 4.317 4.340 -0.000 0.000 0.275 55 L C 0.161 177.036 176.870 0.008 0.000 1.220 55 L CA -0.092 54.747 54.840 -0.002 0.000 0.833 55 L CB 0.163 42.244 42.059 0.037 0.000 1.102 55 L HN 0.167 nan 8.230 nan 0.000 0.490 56 D N 4.247 124.665 120.400 0.031 0.000 2.424 56 D HA 0.096 4.736 4.640 -0.000 0.000 0.244 56 D C -1.874 174.449 176.300 0.038 0.000 1.134 56 D CA -0.951 53.068 54.000 0.032 0.000 0.881 56 D CB 1.115 41.941 40.800 0.044 0.000 1.191 56 D HN 0.355 nan 8.370 nan 0.000 0.445 57 P HA -0.187 nan 4.420 nan 0.000 0.216 57 P C 0.870 178.200 177.300 0.050 0.000 1.150 57 P CA 1.253 64.374 63.100 0.034 0.000 0.843 57 P CB 0.157 31.872 31.700 0.025 0.000 0.787 58 K N -1.086 119.345 120.400 0.052 0.000 2.362 58 K HA 0.038 4.358 4.320 -0.000 0.000 0.200 58 K C 0.965 177.612 176.600 0.080 0.000 1.046 58 K CA 0.476 56.801 56.287 0.063 0.000 0.952 58 K CB -0.311 32.222 32.500 0.055 0.000 0.753 58 K HN 0.306 nan 8.250 nan 0.000 0.466 59 I N 0.969 121.587 120.570 0.080 0.000 2.412 59 I HA 0.183 4.353 4.170 -0.000 0.000 0.296 59 I C -0.240 175.938 176.117 0.102 0.000 0.987 59 I CA -0.808 60.548 61.300 0.094 0.000 1.180 59 I CB 1.760 39.822 38.000 0.104 0.000 1.340 59 I HN -0.115 nan 8.210 nan 0.000 0.455 60 A N 6.407 129.311 122.820 0.139 0.000 2.303 60 A HA 0.696 5.016 4.320 -0.000 0.000 0.317 60 A C -0.560 177.110 177.584 0.145 0.000 1.149 60 A CA -0.425 51.731 52.037 0.199 0.000 0.822 60 A CB 1.136 20.403 19.000 0.445 0.000 1.131 60 A HN 0.448 nan 8.150 nan 0.000 0.493 61 V N 0.820 120.805 119.914 0.119 0.000 2.532 61 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 61 V C 0.430 176.586 176.094 0.103 0.000 1.041 61 V CA 0.076 62.397 62.300 0.035 0.000 0.926 61 V CB 1.448 33.273 31.823 0.003 0.000 0.992 61 V HN 1.239 nan 8.190 nan 0.000 0.457 62 A N 3.410 126.243 122.820 0.022 0.000 2.381 62 A HA 0.873 5.193 4.320 -0.000 0.000 0.299 62 A C -0.036 177.539 177.584 -0.015 0.000 1.049 62 A CA -0.220 51.864 52.037 0.077 0.000 0.715 62 A CB 1.327 20.402 19.000 0.126 0.000 1.222 62 A HN 1.319 nan 8.150 nan 0.000 0.428 63 A N 1.330 124.157 122.820 0.011 0.000 2.429 63 A HA 0.406 4.726 4.320 -0.000 0.000 0.242 63 A C 0.702 178.271 177.584 -0.026 0.000 1.088 63 A CA 0.151 52.180 52.037 -0.014 0.000 0.784 63 A CB 0.027 19.026 19.000 -0.001 0.000 1.038 63 A HN 0.861 nan 8.150 nan 0.000 0.501 64 Q N -0.264 119.510 119.800 -0.045 0.000 2.319 64 Q HA 0.160 4.500 4.340 -0.000 0.000 0.202 64 Q C -0.247 175.730 176.000 -0.038 0.000 0.896 64 Q CA 0.221 55.991 55.803 -0.056 0.000 0.942 64 Q CB 0.170 28.855 28.738 -0.088 0.000 1.083 64 Q HN 0.712 nan 8.270 nan 0.000 0.510 65 N N -0.392 118.294 118.700 -0.024 0.000 3.951 65 N HA 0.225 4.965 4.740 -0.000 0.000 0.222 65 N C -1.940 173.569 175.510 -0.001 0.000 1.352 65 N CA -0.422 52.619 53.050 -0.015 0.000 0.852 65 N CB 1.004 39.469 38.487 -0.037 0.000 1.444 65 N HN 0.152 nan 8.380 nan 0.000 0.473 66 C N -1.363 117.948 119.300 0.018 0.000 3.284 66 C HA 0.739 5.199 4.460 -0.000 0.000 0.348 66 C C -1.190 173.859 174.990 0.098 0.000 1.448 66 C CA -0.933 58.115 59.018 0.050 0.000 1.223 66 C CB 0.205 27.970 27.740 0.040 0.000 1.588 66 C HN 0.705 nan 8.230 nan 0.000 0.451 67 Y N 1.430 121.702 120.300 -0.046 0.000 2.679 67 Y HA 0.630 5.179 4.550 -0.000 0.000 0.331 67 Y C 1.378 177.234 175.900 -0.073 0.000 1.183 67 Y CA -0.622 57.409 58.100 -0.116 0.000 1.290 67 Y CB 1.185 39.523 38.460 -0.203 0.000 1.489 67 Y HN 0.827 nan 8.280 nan 0.000 0.583 68 K N 0.784 120.690 120.400 -0.823 0.000 2.498 68 K HA 0.461 4.781 4.320 -0.000 0.000 0.207 68 K C -1.357 174.713 176.600 -0.884 0.000 1.033 68 K CA 0.084 55.995 56.287 -0.628 0.000 1.138 68 K CB -0.225 31.861 32.500 -0.690 0.000 0.860 68 K HN 0.233 nan 8.250 nan 0.000 0.490 69 V N -2.736 116.814 119.914 -0.607 0.000 2.932 69 V HA 0.240 4.360 4.120 -0.000 0.000 0.307 69 V C 1.077 177.167 176.094 -0.006 0.000 1.147 69 V CA -0.865 61.137 62.300 -0.498 0.000 0.951 69 V CB 1.365 33.130 31.823 -0.096 0.000 1.031 69 V HN 0.207 nan 8.190 nan 0.000 0.426 70 T N 0.373 115.009 114.554 0.138 0.000 2.737 70 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 70 T C 0.721 175.510 174.700 0.147 0.000 1.040 70 T CA 1.786 64.014 62.100 0.214 0.000 1.142 70 T CB -0.499 68.467 68.868 0.163 0.000 0.861 70 T HN 0.789 nan 8.240 nan 0.000 0.456 71 N N -0.028 118.756 118.700 0.139 0.000 2.598 71 N HA 0.585 5.325 4.740 -0.000 0.000 0.263 71 N C -0.605 175.012 175.510 0.178 0.000 1.254 71 N CA -0.055 53.075 53.050 0.133 0.000 0.863 71 N CB 2.245 40.780 38.487 0.080 0.000 1.586 71 N HN 0.532 nan 8.380 nan 0.000 0.491 72 G N -0.837 108.051 108.800 0.147 0.000 2.313 72 G HA2 0.473 4.433 3.960 -0.000 0.000 0.296 72 G HA3 0.473 4.433 3.960 -0.000 0.000 0.296 72 G C -1.676 173.113 174.900 -0.185 0.000 1.356 72 G CA -0.291 44.837 45.100 0.047 0.000 0.833 72 G HN 0.557 nan 8.290 nan 0.000 0.552 73 A N 0.069 122.562 122.820 -0.546 0.000 2.990 73 A HA 0.653 4.973 4.320 -0.000 0.000 0.282 73 A C -0.745 176.308 177.584 -0.886 0.000 1.688 73 A CA -0.054 51.658 52.037 -0.542 0.000 1.391 73 A CB -1.112 17.619 19.000 -0.447 0.000 1.112 73 A HN 0.835 nan 8.150 nan 0.000 0.588 74 F N 0.603 120.470 119.950 -0.138 0.000 2.646 74 F HA 0.187 4.714 4.527 -0.000 0.000 0.336 74 F C 0.708 176.388 175.800 -0.200 0.000 1.437 74 F CA -0.647 57.209 58.000 -0.240 0.000 1.142 74 F CB 0.469 39.200 39.000 -0.449 0.000 1.530 74 F HN 0.204 nan 8.300 nan 0.000 0.591 75 T N 0.988 115.512 114.554 -0.050 0.000 2.849 75 T HA 0.299 4.649 4.350 -0.000 0.000 0.289 75 T C 1.230 175.901 174.700 -0.049 0.000 1.010 75 T CA 1.813 63.884 62.100 -0.049 0.000 1.161 75 T CB 0.331 69.164 68.868 -0.057 0.000 0.989 75 T HN 0.991 nan 8.240 nan 0.000 0.523 76 G N 2.633 111.403 108.800 -0.051 0.000 2.176 76 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 76 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 76 G C -0.013 174.842 174.900 -0.076 0.000 0.979 76 G CA -0.175 44.886 45.100 -0.066 0.000 0.641 76 G HN 0.631 nan 8.290 nan 0.000 0.530 77 E N -0.143 120.017 120.200 -0.068 0.000 2.232 77 E HA 0.770 5.120 4.350 -0.000 0.000 0.264 77 E C 0.022 176.616 176.600 -0.010 0.000 0.973 77 E CA -0.635 55.724 56.400 -0.069 0.000 0.849 77 E CB 1.719 31.308 29.700 -0.185 0.000 1.198 77 E HN 0.181 nan 8.360 nan 0.000 0.407 78 I N 0.591 121.174 120.570 0.023 0.000 2.828 78 I HA 0.225 4.395 4.170 -0.000 0.000 0.302 78 I C 0.236 176.407 176.117 0.092 0.000 1.101 78 I CA -0.798 60.529 61.300 0.044 0.000 1.031 78 I CB 1.688 39.699 38.000 0.019 0.000 1.231 78 I HN 0.463 nan 8.210 nan 0.000 0.427 79 S N 3.800 119.559 115.700 0.098 0.000 2.608 79 S HA 0.563 5.032 4.470 -0.000 0.000 0.291 79 S C -2.221 172.427 174.600 0.080 0.000 1.146 79 S CA -1.301 56.980 58.200 0.136 0.000 1.043 79 S CB 1.959 65.261 63.200 0.171 0.000 1.037 79 S HN 0.364 nan 8.310 nan 0.000 0.520 80 P HA -0.063 nan 4.420 nan 0.000 0.217 80 P C 1.729 179.001 177.300 -0.046 0.000 1.151 80 P CA 1.840 64.916 63.100 -0.039 0.000 0.849 80 P CB -0.420 31.174 31.700 -0.176 0.000 0.787 81 G N -0.658 108.130 108.800 -0.021 0.000 2.491 81 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.218 81 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.218 81 G C 1.493 176.389 174.900 -0.006 0.000 1.180 81 G CA 1.279 46.369 45.100 -0.017 0.000 0.774 81 G HN 0.208 nan 8.290 nan 0.000 0.562 82 M N -0.041 119.568 119.600 0.015 0.000 2.080 82 M HA -0.021 4.459 4.480 -0.000 0.000 0.260 82 M C 2.622 178.924 176.300 0.003 0.000 1.068 82 M CA 1.315 56.623 55.300 0.013 0.000 1.109 82 M CB -0.457 32.158 32.600 0.024 0.000 1.342 82 M HN 0.216 nan 8.290 nan 0.000 0.405 83 I N 0.073 120.643 120.570 -0.001 0.000 2.127 83 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 83 I C 2.579 178.684 176.117 -0.021 0.000 1.075 83 I CA 1.577 62.872 61.300 -0.007 0.000 1.334 83 I CB -0.555 37.440 38.000 -0.009 0.000 1.040 83 I HN 0.318 nan 8.210 nan 0.000 0.405 84 K N 0.908 121.284 120.400 -0.040 0.000 2.063 84 K HA -0.287 4.033 4.320 -0.000 0.000 0.208 84 K C 1.787 178.365 176.600 -0.038 0.000 1.048 84 K CA 2.221 58.474 56.287 -0.057 0.000 0.928 84 K CB -0.197 32.257 32.500 -0.077 0.000 0.713 84 K HN 0.205 nan 8.250 nan 0.000 0.442 85 D N -0.191 120.195 120.400 -0.023 0.000 2.263 85 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 85 D C 0.816 177.113 176.300 -0.005 0.000 0.971 85 D CA 0.808 54.801 54.000 -0.012 0.000 0.867 85 D CB -0.045 40.753 40.800 -0.004 0.000 0.929 85 D HN 0.276 nan 8.370 nan 0.000 0.492 86 C N -0.722 118.577 119.300 -0.002 0.000 2.754 86 C HA 0.546 5.006 4.460 -0.000 0.000 0.276 86 C C 1.845 176.837 174.990 0.005 0.000 1.264 86 C CA 0.329 59.353 59.018 0.010 0.000 1.700 86 C CB -0.823 26.929 27.740 0.020 0.000 1.885 86 C HN 0.615 nan 8.230 nan 0.000 0.607 87 G N 0.747 109.541 108.800 -0.010 0.000 2.179 87 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.260 87 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.260 87 G C 0.201 175.088 174.900 -0.022 0.000 0.977 87 G CA 0.266 45.356 45.100 -0.017 0.000 0.641 87 G HN 0.903 nan 8.290 nan 0.000 0.533 88 A N 0.147 122.956 122.820 -0.019 0.000 2.388 88 A HA 0.729 5.049 4.320 -0.000 0.000 0.257 88 A C 1.425 178.965 177.584 -0.073 0.000 1.095 88 A CA 1.332 53.361 52.037 -0.014 0.000 0.791 88 A CB 0.558 19.561 19.000 0.006 0.000 1.029 88 A HN 1.445 nan 8.150 nan 0.000 0.489 89 T N -2.045 112.436 114.554 -0.122 0.000 2.985 89 T HA 0.254 4.604 4.350 -0.000 0.000 0.254 89 T C -0.003 174.378 174.700 -0.532 0.000 1.021 89 T CA -0.071 61.805 62.100 -0.373 0.000 0.957 89 T CB -0.168 68.360 68.868 -0.568 0.000 1.047 89 T HN 0.587 nan 8.240 nan 0.000 0.511 90 W N 0.055 121.347 121.300 -0.014 0.000 2.850 90 W HA 0.774 5.434 4.660 -0.000 0.000 0.349 90 W C -1.101 175.400 176.519 -0.030 0.000 1.133 90 W CA -1.155 56.182 57.345 -0.012 0.000 1.117 90 W CB 1.776 31.256 29.460 0.035 0.000 1.442 90 W HN -0.068 nan 8.180 nan 0.000 0.575 91 V N 1.705 121.779 119.914 0.266 0.000 2.932 91 V HA 0.624 4.744 4.120 -0.000 0.000 0.307 91 V C -1.531 174.619 176.094 0.093 0.000 1.147 91 V CA -0.988 61.382 62.300 0.118 0.000 0.951 91 V CB 2.030 33.883 31.823 0.050 0.000 1.031 91 V HN 0.336 nan 8.190 nan 0.000 0.426 92 V N 7.463 127.408 119.914 0.051 0.000 2.383 92 V HA 0.583 4.703 4.120 -0.000 0.000 0.275 92 V C -0.178 175.934 176.094 0.030 0.000 1.036 92 V CA -0.349 61.976 62.300 0.041 0.000 0.889 92 V CB 1.035 32.884 31.823 0.043 0.000 0.985 92 V HN 0.690 nan 8.190 nan 0.000 0.459 93 L N 3.495 124.728 121.223 0.017 0.000 2.401 93 L HA 0.812 5.152 4.340 -0.000 0.000 0.266 93 L C 0.978 177.845 176.870 -0.005 0.000 0.991 93 L CA -0.344 54.498 54.840 0.002 0.000 0.818 93 L CB 2.036 44.081 42.059 -0.023 0.000 1.321 93 L HN 0.807 nan 8.230 nan 0.000 0.413 94 G N -0.109 108.689 108.800 -0.003 0.000 2.159 94 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 94 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 94 G C 0.362 175.233 174.900 -0.049 0.000 0.977 94 G CA 0.070 45.150 45.100 -0.033 0.000 0.652 94 G HN 0.778 nan 8.290 nan 0.000 0.531 95 H N 1.171 120.193 119.070 -0.079 0.000 3.016 95 H HA 0.197 4.753 4.556 -0.000 0.000 0.345 95 H C 1.873 177.114 175.328 -0.144 0.000 1.066 95 H CA 1.198 57.192 56.048 -0.090 0.000 1.390 95 H CB 0.972 30.705 29.762 -0.047 0.000 1.344 95 H HN 0.216 nan 8.280 nan 0.000 0.605 96 S N 3.063 118.553 115.700 -0.349 0.000 2.378 96 S HA -0.262 4.208 4.470 -0.000 0.000 0.229 96 S C 1.743 176.339 174.600 -0.007 0.000 1.052 96 S CA 2.209 60.269 58.200 -0.234 0.000 1.084 96 S CB -0.026 63.061 63.200 -0.187 0.000 0.950 96 S HN 0.773 nan 8.310 nan 0.000 0.440 97 E N -0.224 120.168 120.200 0.321 0.000 2.150 97 E HA -0.020 4.330 4.350 -0.000 0.000 0.193 97 E C 2.368 179.100 176.600 0.220 0.000 0.985 97 E CA 0.753 57.272 56.400 0.198 0.000 0.814 97 E CB -0.079 29.727 29.700 0.178 0.000 0.752 97 E HN 0.229 nan 8.360 nan 0.000 0.466 98 R N 0.716 121.354 120.500 0.230 0.000 2.096 98 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 98 R C 2.085 178.487 176.300 0.169 0.000 1.127 98 R CA 1.629 57.875 56.100 0.243 0.000 0.968 98 R CB -0.062 30.317 30.300 0.132 0.000 0.861 98 R HN 0.229 nan 8.270 nan 0.000 0.440 99 R N -2.726 117.787 120.500 0.023 0.000 2.225 99 R HA 0.124 4.464 4.340 -0.000 0.000 0.194 99 R C 1.143 177.519 176.300 0.126 0.000 0.957 99 R CA 0.913 57.022 56.100 0.015 0.000 1.042 99 R CB -0.162 30.081 30.300 -0.095 0.000 1.004 99 R HN 0.374 nan 8.270 nan 0.000 0.509 100 H N -0.342 118.748 119.070 0.034 0.000 2.592 100 H HA 0.230 4.786 4.556 -0.000 0.000 0.265 100 H C 1.135 176.419 175.328 -0.073 0.000 0.955 100 H CA 0.132 56.176 56.048 -0.008 0.000 1.175 100 H CB 1.141 30.903 29.762 -0.001 0.000 1.433 100 H HN -0.032 nan 8.280 nan 0.000 0.537 101 V N -0.760 119.130 119.914 -0.041 0.000 3.219 101 V HA -0.012 4.108 4.120 -0.000 0.000 0.240 101 V C 0.271 176.023 176.094 -0.569 0.000 1.222 101 V CA 0.655 62.748 62.300 -0.345 0.000 1.181 101 V CB 0.366 31.863 31.823 -0.543 0.000 0.941 101 V HN 0.208 nan 8.190 nan 0.000 0.471 102 F N 1.081 121.062 119.950 0.052 0.000 2.647 102 F HA 0.531 5.057 4.527 -0.000 0.000 0.300 102 F C 1.741 177.567 175.800 0.044 0.000 1.106 102 F CA 0.052 58.075 58.000 0.038 0.000 1.313 102 F CB -0.139 38.877 39.000 0.026 0.000 1.007 102 F HN 0.195 nan 8.300 nan 0.000 0.536 103 G N 1.087 109.964 108.800 0.127 0.000 2.402 103 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.300 103 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.300 103 G C 0.195 175.164 174.900 0.115 0.000 0.987 103 G CA 0.084 45.252 45.100 0.114 0.000 0.881 103 G HN 0.463 nan 8.290 nan 0.000 0.512 104 E N 0.633 120.906 120.200 0.122 0.000 2.299 104 E HA 0.321 4.670 4.350 -0.000 0.000 0.272 104 E C 0.623 177.258 176.600 0.059 0.000 1.043 104 E CA -0.054 56.397 56.400 0.085 0.000 0.895 104 E CB 0.534 30.280 29.700 0.076 0.000 1.011 104 E HN 0.302 nan 8.360 nan 0.000 0.432 105 S N 2.400 118.128 115.700 0.047 0.000 2.614 105 S HA 0.011 4.481 4.470 -0.000 0.000 0.265 105 S C 0.918 175.529 174.600 0.018 0.000 1.303 105 S CA -0.774 57.449 58.200 0.038 0.000 1.000 105 S CB 0.791 64.012 63.200 0.035 0.000 0.935 105 S HN 0.536 nan 8.310 nan 0.000 0.551 106 D N 1.230 121.643 120.400 0.020 0.000 2.149 106 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 106 D C 1.824 178.120 176.300 -0.007 0.000 0.990 106 D CA 1.122 55.126 54.000 0.007 0.000 0.839 106 D CB -0.022 40.789 40.800 0.019 0.000 0.948 106 D HN 0.736 nan 8.370 nan 0.000 0.460 107 E N 1.128 121.327 120.200 -0.001 0.000 2.021 107 E HA -0.195 4.155 4.350 -0.000 0.000 0.200 107 E C 2.337 178.914 176.600 -0.039 0.000 1.015 107 E CA 0.717 57.109 56.400 -0.014 0.000 0.824 107 E CB -0.246 29.451 29.700 -0.005 0.000 0.762 107 E HN 0.111 nan 8.360 nan 0.000 0.454 108 L N 1.253 122.451 121.223 -0.041 0.000 2.021 108 L HA -0.234 4.105 4.340 -0.000 0.000 0.215 108 L C 2.432 179.244 176.870 -0.096 0.000 1.074 108 L CA 1.965 56.757 54.840 -0.079 0.000 0.760 108 L CB -0.758 41.273 42.059 -0.045 0.000 0.889 108 L HN 0.398 nan 8.230 nan 0.000 0.433 109 I N 0.074 120.609 120.570 -0.059 0.000 2.264 109 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 109 I C 2.641 178.716 176.117 -0.070 0.000 1.111 109 I CA 1.179 62.443 61.300 -0.060 0.000 1.382 109 I CB -0.856 37.120 38.000 -0.040 0.000 1.060 109 I HN 0.378 nan 8.210 nan 0.000 0.418 110 G N 0.132 108.895 108.800 -0.061 0.000 2.422 110 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 110 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 110 G C 1.570 176.426 174.900 -0.073 0.000 1.140 110 G CA 0.289 45.353 45.100 -0.060 0.000 0.775 110 G HN 0.428 nan 8.290 nan 0.000 0.545 111 Q N 0.172 119.917 119.800 -0.092 0.000 2.123 111 Q HA 0.031 4.371 4.340 -0.000 0.000 0.199 111 Q C 2.498 178.426 176.000 -0.120 0.000 0.966 111 Q CA 0.952 56.687 55.803 -0.114 0.000 0.845 111 Q CB -0.096 28.546 28.738 -0.160 0.000 0.907 111 Q HN 0.384 nan 8.270 nan 0.000 0.439 112 K N 0.361 120.676 120.400 -0.141 0.000 2.026 112 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 112 K C 2.154 178.719 176.600 -0.058 0.000 1.048 112 K CA 1.323 57.541 56.287 -0.115 0.000 0.929 112 K CB -0.209 32.221 32.500 -0.117 0.000 0.713 112 K HN -0.000 nan 8.250 nan 0.000 0.439 113 V N 1.574 121.443 119.914 -0.076 0.000 2.287 113 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 113 V C 2.401 178.440 176.094 -0.092 0.000 1.053 113 V CA 2.130 64.376 62.300 -0.090 0.000 1.027 113 V CB -0.690 31.064 31.823 -0.115 0.000 0.646 113 V HN 0.396 nan 8.190 nan 0.000 0.447 114 A N -1.196 121.580 122.820 -0.073 0.000 1.883 114 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 114 A C 2.253 179.822 177.584 -0.025 0.000 1.186 114 A CA 2.134 54.136 52.037 -0.058 0.000 0.624 114 A CB -0.946 18.030 19.000 -0.040 0.000 0.822 114 A HN 0.731 nan 8.150 nan 0.000 0.444 115 H N -0.482 118.524 119.070 -0.107 0.000 2.389 115 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 115 H C 2.307 177.583 175.328 -0.087 0.000 1.081 115 H CA 1.241 57.231 56.048 -0.097 0.000 1.345 115 H CB 0.009 29.700 29.762 -0.118 0.000 1.393 115 H HN 0.450 nan 8.280 nan 0.000 0.520 116 A N 1.284 124.012 122.820 -0.153 0.000 1.877 116 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 116 A C 2.700 180.169 177.584 -0.193 0.000 1.186 116 A CA 1.147 53.071 52.037 -0.190 0.000 0.620 116 A CB -0.868 18.073 19.000 -0.097 0.000 0.822 116 A HN 0.395 nan 8.150 nan 0.000 0.443 117 L N -0.691 120.440 121.223 -0.154 0.000 2.017 117 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 117 L C 3.034 179.813 176.870 -0.151 0.000 1.073 117 L CA 1.154 55.904 54.840 -0.149 0.000 0.745 117 L CB -0.559 41.411 42.059 -0.148 0.000 0.894 117 L HN 0.433 nan 8.230 nan 0.000 0.432 118 A N -0.893 121.838 122.820 -0.148 0.000 2.125 118 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 118 A C 2.003 179.484 177.584 -0.171 0.000 1.156 118 A CA 1.321 53.281 52.037 -0.130 0.000 0.671 118 A CB -0.269 18.683 19.000 -0.080 0.000 0.794 118 A HN 0.361 nan 8.150 nan 0.000 0.459 119 E N -1.546 118.501 120.200 -0.254 0.000 2.479 119 E HA 0.204 4.554 4.350 -0.000 0.000 0.193 119 E C 1.173 177.669 176.600 -0.174 0.000 1.049 119 E CA 0.633 56.885 56.400 -0.247 0.000 0.870 119 E CB 0.123 29.598 29.700 -0.375 0.000 0.944 119 E HN 0.758 nan 8.360 nan 0.000 0.492 120 G N 1.223 109.925 108.800 -0.163 0.000 2.157 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 120 G C 0.245 175.030 174.900 -0.191 0.000 0.982 120 G CA 0.014 45.022 45.100 -0.154 0.000 0.650 120 G HN 0.215 nan 8.290 nan 0.000 0.527 121 L N 0.741 121.847 121.223 -0.195 0.000 2.379 121 L HA 0.666 5.006 4.340 -0.000 0.000 0.269 121 L C 1.270 178.000 176.870 -0.233 0.000 1.084 121 L CA -0.255 54.456 54.840 -0.216 0.000 0.802 121 L CB 1.384 43.352 42.059 -0.152 0.000 1.175 121 L HN 0.197 nan 8.230 nan 0.000 0.448 122 G N 0.888 109.478 108.800 -0.350 0.000 2.425 122 G HA2 0.525 4.485 3.960 -0.000 0.000 0.302 122 G HA3 0.525 4.485 3.960 -0.000 0.000 0.302 122 G C -0.882 174.165 174.900 0.245 0.000 1.159 122 G CA -0.298 44.654 45.100 -0.246 0.000 0.865 122 G HN 0.502 nan 8.290 nan 0.000 0.515 123 V N -0.176 119.924 119.914 0.309 0.000 2.876 123 V HA 0.720 4.840 4.120 -0.000 0.000 0.312 123 V C -0.564 175.584 176.094 0.091 0.000 1.085 123 V CA -1.198 61.211 62.300 0.182 0.000 0.945 123 V CB 1.928 33.759 31.823 0.014 0.000 1.017 123 V HN 0.623 nan 8.190 nan 0.000 0.428 124 I N 4.474 125.059 120.570 0.026 0.000 2.388 124 I HA 0.622 4.792 4.170 -0.000 0.000 0.281 124 I C 0.716 176.801 176.117 -0.053 0.000 1.046 124 I CA -0.481 60.773 61.300 -0.076 0.000 1.187 124 I CB 1.287 39.255 38.000 -0.053 0.000 1.351 124 I HN 0.908 nan 8.210 nan 0.000 0.472 125 A N 5.917 128.689 122.820 -0.079 0.000 2.362 125 A HA 0.447 4.767 4.320 -0.000 0.000 0.276 125 A C -0.103 177.440 177.584 -0.068 0.000 1.153 125 A CA -0.230 51.763 52.037 -0.073 0.000 0.813 125 A CB 0.097 19.038 19.000 -0.099 0.000 1.081 125 A HN 0.761 nan 8.150 nan 0.000 0.507 126 C N 2.833 122.093 119.300 -0.066 0.000 2.370 126 C HA 0.814 5.273 4.460 -0.000 0.000 0.354 126 C C 0.413 175.352 174.990 -0.085 0.000 1.218 126 C CA -0.308 58.654 59.018 -0.094 0.000 2.154 126 C CB -0.358 27.297 27.740 -0.142 0.000 2.391 126 C HN 0.807 nan 8.230 nan 0.000 0.540 127 I N -0.212 120.316 120.570 -0.070 0.000 3.279 127 I HA 1.012 5.182 4.170 -0.000 0.000 0.315 127 I C -0.277 175.840 176.117 0.000 0.000 1.225 127 I CA -0.601 60.692 61.300 -0.011 0.000 0.947 127 I CB 2.065 40.093 38.000 0.047 0.000 1.293 127 I HN 0.905 nan 8.210 nan 0.000 0.468 128 G N 1.533 110.390 108.800 0.096 0.000 2.343 128 G HA2 0.349 4.309 3.960 -0.000 0.000 0.298 128 G HA3 0.349 4.309 3.960 -0.000 0.000 0.298 128 G C -1.839 173.185 174.900 0.207 0.000 1.644 128 G CA -0.608 44.549 45.100 0.095 0.000 0.958 128 G HN 1.013 nan 8.290 nan 0.000 0.702 129 E N 1.011 121.394 120.200 0.305 0.000 2.254 129 E HA 0.613 4.963 4.350 -0.000 0.000 0.261 129 E C -0.342 176.438 176.600 0.301 0.000 1.051 129 E CA -0.465 56.100 56.400 0.275 0.000 0.902 129 E CB 1.832 31.684 29.700 0.254 0.000 1.168 129 E HN 0.492 nan 8.360 nan 0.000 0.423 130 K N 0.001 120.509 120.400 0.180 0.000 2.240 130 K HA 0.209 4.529 4.320 -0.000 0.000 0.237 130 K C 0.996 177.693 176.600 0.161 0.000 1.027 130 K CA -0.785 55.587 56.287 0.142 0.000 0.937 130 K CB 0.642 33.113 32.500 -0.049 0.000 1.171 130 K HN 0.248 nan 8.250 nan 0.000 0.479 131 L N 2.009 123.324 121.223 0.153 0.000 2.056 131 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 131 L C 1.846 178.691 176.870 -0.042 0.000 1.078 131 L CA 1.970 56.855 54.840 0.075 0.000 0.749 131 L CB -0.649 41.484 42.059 0.123 0.000 0.901 131 L HN 0.825 nan 8.230 nan 0.000 0.433 132 D N -1.092 119.295 120.400 -0.022 0.000 2.144 132 D HA -0.254 4.386 4.640 -0.000 0.000 0.199 132 D C 1.610 177.879 176.300 -0.051 0.000 0.984 132 D CA 1.686 55.663 54.000 -0.038 0.000 0.834 132 D CB -0.300 40.483 40.800 -0.029 0.000 0.955 132 D HN 0.582 nan 8.370 nan 0.000 0.465 133 E N 0.111 120.288 120.200 -0.039 0.000 2.112 133 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 133 E C 2.253 178.804 176.600 -0.082 0.000 0.979 133 E CA 0.561 56.941 56.400 -0.034 0.000 0.814 133 E CB -0.015 29.692 29.700 0.011 0.000 0.762 133 E HN 0.087 nan 8.360 nan 0.000 0.460 134 R N 2.143 122.551 120.500 -0.153 0.000 2.073 134 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 134 R C 0.961 177.085 176.300 -0.293 0.000 1.134 134 R CA 1.545 57.444 56.100 -0.335 0.000 0.952 134 R CB -0.287 29.490 30.300 -0.872 0.000 0.850 134 R HN 0.050 nan 8.270 nan 0.000 0.433 135 E N -0.677 119.379 120.200 -0.241 0.000 2.322 135 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 135 E C 0.028 176.561 176.600 -0.112 0.000 1.198 135 E CA 0.367 56.664 56.400 -0.172 0.000 1.132 135 E CB 0.325 29.945 29.700 -0.133 0.000 1.213 135 E HN 0.532 nan 8.360 nan 0.000 0.450 136 A N -0.830 121.926 122.820 -0.106 0.000 2.591 136 A HA 0.414 4.734 4.320 -0.000 0.000 0.204 136 A C 1.555 179.099 177.584 -0.067 0.000 1.410 136 A CA 0.294 52.288 52.037 -0.070 0.000 1.065 136 A CB 0.325 19.294 19.000 -0.052 0.000 1.362 136 A HN 0.322 nan 8.150 nan 0.000 0.566 137 G N 0.895 109.643 108.800 -0.087 0.000 2.184 137 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 137 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 137 G C 0.805 175.666 174.900 -0.064 0.000 0.975 137 G CA 0.653 45.707 45.100 -0.077 0.000 0.642 137 G HN 1.440 nan 8.290 nan 0.000 0.536 138 I N -1.324 119.215 120.570 -0.052 0.000 3.752 138 I HA 0.286 4.456 4.170 -0.000 0.000 0.313 138 I C 1.653 177.750 176.117 -0.033 0.000 1.304 138 I CA 0.740 62.018 61.300 -0.037 0.000 1.171 138 I CB -0.517 37.472 38.000 -0.018 0.000 1.038 138 I HN -0.048 nan 8.210 nan 0.000 0.427 139 T N 1.241 115.770 114.554 -0.042 0.000 2.746 139 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 139 T C 1.701 176.364 174.700 -0.063 0.000 1.039 139 T CA 2.168 64.263 62.100 -0.007 0.000 1.142 139 T CB -0.128 68.747 68.868 0.011 0.000 0.866 139 T HN 0.628 nan 8.240 nan 0.000 0.444 140 E N 0.986 121.087 120.200 -0.165 0.000 2.047 140 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 140 E C 2.260 178.645 176.600 -0.359 0.000 0.987 140 E CA 1.203 57.372 56.400 -0.385 0.000 0.799 140 E CB -0.087 29.345 29.700 -0.447 0.000 0.752 140 E HN 0.409 nan 8.360 nan 0.000 0.449 141 K N 0.603 120.912 120.400 -0.152 0.000 2.009 141 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 141 K C 2.292 178.925 176.600 0.055 0.000 1.049 141 K CA 1.947 58.227 56.287 -0.010 0.000 0.929 141 K CB -0.255 32.254 32.500 0.015 0.000 0.714 141 K HN 0.192 nan 8.250 nan 0.000 0.440 142 V N -1.305 118.631 119.914 0.037 0.000 2.295 142 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 142 V C 2.122 178.271 176.094 0.093 0.000 1.049 142 V CA 1.777 64.120 62.300 0.071 0.000 1.024 142 V CB -0.758 31.110 31.823 0.076 0.000 0.648 142 V HN 0.135 nan 8.190 nan 0.000 0.447 143 V N -0.764 119.202 119.914 0.086 0.000 2.427 143 V HA -0.116 4.004 4.120 -0.000 0.000 0.248 143 V C 2.484 178.667 176.094 0.148 0.000 1.051 143 V CA 2.009 64.379 62.300 0.116 0.000 1.048 143 V CB -0.854 31.034 31.823 0.109 0.000 0.666 143 V HN 0.471 nan 8.190 nan 0.000 0.456 144 F N 0.672 120.566 119.950 -0.093 0.000 2.206 144 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 144 F C 2.506 178.237 175.800 -0.114 0.000 1.090 144 F CA 1.340 59.228 58.000 -0.187 0.000 1.323 144 F CB -0.763 38.256 39.000 0.031 0.000 1.028 144 F HN 0.287 nan 8.300 nan 0.000 0.492 145 E N 0.183 120.496 120.200 0.187 0.000 2.118 145 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 145 E C 1.908 178.540 176.600 0.053 0.000 0.992 145 E CA 1.487 57.961 56.400 0.122 0.000 0.804 145 E CB -0.075 29.690 29.700 0.108 0.000 0.741 145 E HN 0.526 nan 8.360 nan 0.000 0.458 146 Q N -0.417 119.402 119.800 0.031 0.000 2.123 146 Q HA -0.069 4.271 4.340 -0.000 0.000 0.199 146 Q C 2.176 178.128 176.000 -0.079 0.000 0.966 146 Q CA 1.746 57.547 55.803 -0.003 0.000 0.845 146 Q CB 0.067 28.817 28.738 0.019 0.000 0.907 146 Q HN 0.263 nan 8.270 nan 0.000 0.439 147 T N 1.131 115.569 114.554 -0.193 0.000 2.904 147 T HA -0.078 4.271 4.350 -0.000 0.000 0.267 147 T C 1.704 176.150 174.700 -0.424 0.000 1.059 147 T CA 0.688 62.542 62.100 -0.409 0.000 1.137 147 T CB 0.037 68.401 68.868 -0.840 0.000 0.879 147 T HN 0.053 nan 8.240 nan 0.000 0.467 148 K N 1.286 121.531 120.400 -0.259 0.000 2.001 148 K HA -0.021 4.299 4.320 -0.000 0.000 0.208 148 K C 2.273 178.934 176.600 0.103 0.000 1.048 148 K CA 0.956 57.310 56.287 0.112 0.000 0.932 148 K CB -0.760 31.880 32.500 0.233 0.000 0.715 148 K HN 0.226 nan 8.250 nan 0.000 0.437 149 V N 1.726 121.665 119.914 0.041 0.000 2.392 149 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 149 V C 2.370 178.468 176.094 0.007 0.000 1.059 149 V CA 1.613 63.931 62.300 0.031 0.000 1.051 149 V CB -0.371 31.461 31.823 0.015 0.000 0.658 149 V HN 0.232 nan 8.190 nan 0.000 0.455 150 I N 0.349 120.905 120.570 -0.023 0.000 2.333 150 I HA -0.114 4.056 4.170 -0.000 0.000 0.246 150 I C 2.639 178.729 176.117 -0.045 0.000 1.106 150 I CA 1.259 62.523 61.300 -0.061 0.000 1.411 150 I CB -0.585 37.358 38.000 -0.095 0.000 1.082 150 I HN 0.245 nan 8.210 nan 0.000 0.420 151 A N 0.456 123.333 122.820 0.094 0.000 1.972 151 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 151 A C 1.804 179.521 177.584 0.221 0.000 1.169 151 A CA 1.784 54.015 52.037 0.323 0.000 0.635 151 A CB -0.535 18.905 19.000 0.734 0.000 0.810 151 A HN 0.333 nan 8.150 nan 0.000 0.446 152 D N 0.146 120.639 120.400 0.155 0.000 2.309 152 D HA -0.071 4.569 4.640 -0.000 0.000 0.212 152 D C 0.887 177.212 176.300 0.042 0.000 0.968 152 D CA 0.744 54.807 54.000 0.106 0.000 0.882 152 D CB -0.175 40.676 40.800 0.086 0.000 0.918 152 D HN 0.472 nan 8.370 nan 0.000 0.503 153 N N -0.167 118.530 118.700 -0.006 0.000 2.187 153 N HA 0.051 4.791 4.740 -0.000 0.000 0.212 153 N C -0.518 174.921 175.510 -0.118 0.000 1.152 153 N CA 0.045 53.063 53.050 -0.054 0.000 0.872 153 N CB 2.167 40.614 38.487 -0.065 0.000 1.025 153 N HN -0.041 nan 8.380 nan 0.000 0.514 154 V N 1.748 121.567 119.914 -0.158 0.000 2.459 154 V HA 0.300 4.420 4.120 -0.000 0.000 0.295 154 V C 0.676 176.691 176.094 -0.132 0.000 1.029 154 V CA -0.437 61.666 62.300 -0.328 0.000 0.874 154 V CB 2.223 33.500 31.823 -0.911 0.000 0.985 154 V HN -0.055 nan 8.190 nan 0.000 0.438 155 K N 1.791 122.127 120.400 -0.108 0.000 2.402 155 K HA 0.328 4.648 4.320 -0.000 0.000 0.204 155 K C -0.255 176.378 176.600 0.054 0.000 1.056 155 K CA 0.034 56.331 56.287 0.016 0.000 1.069 155 K CB 0.877 33.377 32.500 -0.000 0.000 0.888 155 K HN 0.660 nan 8.250 nan 0.000 0.546 156 D N -0.726 119.662 120.400 -0.019 0.000 2.591 156 D HA 0.107 4.747 4.640 -0.000 0.000 0.222 156 D C -0.685 175.621 176.300 0.011 0.000 1.360 156 D CA -0.331 53.708 54.000 0.064 0.000 0.967 156 D CB 0.354 41.162 40.800 0.014 0.000 1.456 156 D HN -0.136 nan 8.370 nan 0.000 0.588 157 W N 2.360 123.664 121.300 0.008 0.000 3.345 157 W HA 0.115 4.774 4.660 -0.000 0.000 0.282 157 W C 2.231 178.759 176.519 0.015 0.000 1.302 157 W CA -0.133 57.219 57.345 0.011 0.000 1.724 157 W CB -0.139 29.328 29.460 0.011 0.000 1.104 157 W HN 0.355 nan 8.180 nan 0.000 0.694 158 S N 1.148 116.953 115.700 0.175 0.000 2.370 158 S HA -0.148 4.322 4.470 -0.000 0.000 0.226 158 S C 1.304 175.975 174.600 0.119 0.000 1.033 158 S CA 1.208 59.481 58.200 0.122 0.000 1.011 158 S CB -0.093 63.151 63.200 0.072 0.000 0.852 158 S HN 0.215 nan 8.310 nan 0.000 0.457 159 K N 0.911 121.359 120.400 0.079 0.000 3.147 159 K HA 0.440 4.760 4.320 -0.000 0.000 0.214 159 K C -1.286 175.426 176.600 0.187 0.000 1.221 159 K CA -0.161 56.197 56.287 0.117 0.000 1.117 159 K CB 1.207 33.653 32.500 -0.090 0.000 1.278 159 K HN 0.167 nan 8.250 nan 0.000 0.479 160 V N 0.583 120.581 119.914 0.140 0.000 2.808 160 V HA 0.463 4.583 4.120 -0.000 0.000 0.308 160 V C -1.482 174.582 176.094 -0.049 0.000 1.099 160 V CA -0.743 61.569 62.300 0.019 0.000 0.920 160 V CB 2.341 34.066 31.823 -0.164 0.000 1.014 160 V HN -0.020 nan 8.190 nan 0.000 0.425 161 V N 6.477 126.280 119.914 -0.186 0.000 2.709 161 V HA 0.540 4.660 4.120 -0.000 0.000 0.308 161 V C -0.698 175.287 176.094 -0.182 0.000 1.062 161 V CA -0.769 61.343 62.300 -0.314 0.000 0.901 161 V CB 1.944 33.271 31.823 -0.826 0.000 1.003 161 V HN 0.643 nan 8.190 nan 0.000 0.425 162 L N 3.360 124.519 121.223 -0.108 0.000 2.357 162 L HA 0.781 5.121 4.340 -0.000 0.000 0.273 162 L C 0.372 177.182 176.870 -0.101 0.000 1.080 162 L CA -0.005 54.793 54.840 -0.070 0.000 0.803 162 L CB 1.480 43.521 42.059 -0.029 0.000 1.174 162 L HN 0.864 nan 8.230 nan 0.000 0.443 163 A N 3.967 126.744 122.820 -0.073 0.000 2.457 163 A HA 0.374 4.694 4.320 -0.000 0.000 0.283 163 A C -1.297 176.274 177.584 -0.022 0.000 1.166 163 A CA -0.481 51.523 52.037 -0.055 0.000 0.740 163 A CB 0.510 19.472 19.000 -0.063 0.000 1.181 163 A HN 0.543 nan 8.150 nan 0.000 0.446 164 Y N 2.421 122.662 120.300 -0.097 0.000 2.327 164 Y HA 0.514 5.064 4.550 -0.000 0.000 0.336 164 Y C -0.035 175.855 175.900 -0.016 0.000 1.035 164 Y CA -0.527 57.575 58.100 0.003 0.000 1.165 164 Y CB 0.895 39.444 38.460 0.149 0.000 1.181 164 Y HN 0.687 nan 8.280 nan 0.000 0.494 165 E N 7.930 127.652 120.200 -0.796 0.000 2.216 165 E HA 0.275 4.625 4.350 -0.000 0.000 0.260 165 E C -2.830 173.233 176.600 -0.895 0.000 0.880 165 E CA -2.546 53.383 56.400 -0.785 0.000 0.765 165 E CB 1.661 31.047 29.700 -0.524 0.000 1.174 165 E HN 0.418 nan 8.360 nan 0.000 0.417 166 P HA -0.010 nan 4.420 nan 0.000 0.241 166 P C 0.999 177.885 177.300 -0.690 0.000 1.760 166 P CA -0.088 62.568 63.100 -0.740 0.000 1.081 166 P CB 0.309 31.574 31.700 -0.726 0.000 1.975 167 V N 1.831 121.546 119.914 -0.331 0.000 2.313 167 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 167 V C 2.155 178.188 176.094 -0.101 0.000 1.070 167 V CA 2.170 64.392 62.300 -0.130 0.000 1.057 167 V CB -1.399 30.483 31.823 0.097 0.000 0.653 167 V HN 0.590 nan 8.190 nan 0.000 0.450 168 W N 0.131 121.429 121.300 -0.002 0.000 2.982 168 W HA 0.434 5.094 4.660 0.000 0.000 0.239 168 W C 0.310 176.839 176.519 0.016 0.000 1.303 168 W CA 0.494 57.843 57.345 0.007 0.000 1.448 168 W CB -0.802 28.669 29.460 0.019 0.000 1.133 168 W HN 0.386 nan 8.180 nan 0.000 0.698 169 A N 1.119 123.685 122.820 -0.423 0.000 2.392 169 A HA 0.513 4.832 4.320 -0.000 0.000 0.289 169 A C -1.452 175.925 177.584 -0.345 0.000 1.309 169 A CA -0.520 51.300 52.037 -0.360 0.000 0.920 169 A CB -0.699 17.993 19.000 -0.513 0.000 1.395 169 A HN 0.219 nan 8.150 nan 0.000 0.511 170 I N 0.769 121.217 120.570 -0.204 0.000 2.656 170 I HA 0.694 4.864 4.170 -0.000 0.000 0.292 170 I C 0.847 176.915 176.117 -0.081 0.000 1.144 170 I CA 0.322 61.523 61.300 -0.166 0.000 1.038 170 I CB 2.459 40.338 38.000 -0.201 0.000 1.244 170 I HN 1.071 nan 8.210 nan 0.000 0.420 171 G N 3.737 112.504 108.800 -0.056 0.000 2.483 171 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.196 171 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.196 171 G C 0.264 175.156 174.900 -0.013 0.000 2.335 171 G CA -0.008 45.078 45.100 -0.023 0.000 1.576 171 G HN 0.682 nan 8.290 nan 0.000 0.499 172 T N 0.048 114.596 114.554 -0.011 0.000 2.689 172 T HA 0.473 4.823 4.350 -0.000 0.000 0.308 172 T C 1.720 176.419 174.700 -0.001 0.000 1.021 172 T CA 0.974 63.072 62.100 -0.003 0.000 0.973 172 T CB 0.997 69.866 68.868 0.001 0.000 1.113 172 T HN 1.520 nan 8.240 nan 0.000 0.522 173 G N -0.745 108.057 108.800 0.003 0.000 2.882 173 G HA2 0.013 3.972 3.960 -0.000 0.000 0.206 173 G HA3 0.013 3.972 3.960 -0.000 0.000 0.206 173 G C 0.638 175.545 174.900 0.011 0.000 1.155 173 G CA -0.357 44.747 45.100 0.007 0.000 0.800 173 G HN 0.721 nan 8.290 nan 0.000 0.524 174 K N 1.735 122.141 120.400 0.009 0.000 3.233 174 K HA 0.056 4.376 4.320 -0.000 0.000 0.283 174 K C 0.643 177.251 176.600 0.014 0.000 1.209 174 K CA -0.161 56.135 56.287 0.015 0.000 1.197 174 K CB -0.171 32.338 32.500 0.016 0.000 1.431 174 K HN 0.110 nan 8.250 nan 0.000 0.326 175 T N 1.050 115.620 114.554 0.026 0.000 2.778 175 T HA 0.027 4.377 4.350 -0.000 0.000 0.282 175 T C 0.367 175.093 174.700 0.044 0.000 0.983 175 T CA -0.592 61.538 62.100 0.051 0.000 1.193 175 T CB 0.058 68.961 68.868 0.058 0.000 0.938 175 T HN 0.431 nan 8.240 nan 0.000 0.523 176 A N 5.515 128.358 122.820 0.039 0.000 2.540 176 A HA 0.396 4.716 4.320 -0.000 0.000 0.239 176 A C 1.168 178.791 177.584 0.065 0.000 1.061 176 A CA 0.136 52.203 52.037 0.050 0.000 0.758 176 A CB -0.357 18.622 19.000 -0.035 0.000 0.991 176 A HN 1.322 nan 8.150 nan 0.000 0.502 177 T N 1.863 116.474 114.554 0.095 0.000 2.718 177 T HA 0.069 4.419 4.350 -0.000 0.000 0.265 177 T C -1.635 173.068 174.700 0.006 0.000 1.014 177 T CA -0.132 62.002 62.100 0.056 0.000 1.172 177 T CB -0.076 68.840 68.868 0.079 0.000 1.007 177 T HN 0.462 nan 8.240 nan 0.000 0.500 178 P HA -0.186 nan 4.420 nan 0.000 0.219 178 P C 1.823 179.071 177.300 -0.088 0.000 1.144 178 P CA 1.006 64.039 63.100 -0.111 0.000 0.806 178 P CB 0.044 31.701 31.700 -0.073 0.000 0.771 179 Q N -0.504 119.278 119.800 -0.031 0.000 2.123 179 Q HA -0.134 4.206 4.340 -0.000 0.000 0.199 179 Q C 1.987 177.985 176.000 -0.003 0.000 0.966 179 Q CA 1.351 57.144 55.803 -0.016 0.000 0.845 179 Q CB -1.043 27.698 28.738 0.004 0.000 0.907 179 Q HN 0.404 nan 8.270 nan 0.000 0.439 180 Q N 0.835 120.660 119.800 0.042 0.000 2.119 180 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 180 Q C 2.093 178.141 176.000 0.080 0.000 0.972 180 Q CA 1.484 57.353 55.803 0.109 0.000 0.847 180 Q CB -0.162 28.728 28.738 0.252 0.000 0.903 180 Q HN 0.510 nan 8.270 nan 0.000 0.433 181 A N 0.385 123.197 122.820 -0.014 0.000 2.014 181 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 181 A C 1.970 179.354 177.584 -0.334 0.000 1.163 181 A CA 1.402 53.340 52.037 -0.165 0.000 0.652 181 A CB -0.263 18.412 19.000 -0.541 0.000 0.808 181 A HN 0.233 nan 8.150 nan 0.000 0.449 182 Q N 0.350 120.035 119.800 -0.191 0.000 2.096 182 Q HA -0.104 4.236 4.340 -0.000 0.000 0.197 182 Q C 1.874 177.848 176.000 -0.042 0.000 0.964 182 Q CA 1.997 57.730 55.803 -0.116 0.000 0.838 182 Q CB -0.388 28.309 28.738 -0.069 0.000 0.906 182 Q HN 0.724 nan 8.270 nan 0.000 0.444 183 E N -0.642 119.536 120.200 -0.036 0.000 2.038 183 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 183 E C 1.885 178.465 176.600 -0.034 0.000 1.000 183 E CA 1.779 58.166 56.400 -0.021 0.000 0.803 183 E CB -0.296 29.394 29.700 -0.017 0.000 0.750 183 E HN 0.285 nan 8.360 nan 0.000 0.448 184 V N 0.874 120.734 119.914 -0.089 0.000 2.237 184 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 184 V C 2.026 178.108 176.094 -0.021 0.000 1.046 184 V CA 2.434 64.626 62.300 -0.179 0.000 1.007 184 V CB -0.690 30.766 31.823 -0.611 0.000 0.638 184 V HN 0.445 nan 8.190 nan 0.000 0.445 185 H N -0.862 118.119 119.070 -0.149 0.000 2.422 185 H HA -0.198 4.358 4.556 -0.000 0.000 0.298 185 H C 2.308 177.643 175.328 0.013 0.000 1.098 185 H CA 1.607 57.635 56.048 -0.033 0.000 1.315 185 H CB 0.206 29.980 29.762 0.020 0.000 1.382 185 H HN 0.557 nan 8.280 nan 0.000 0.523 186 E N 1.667 121.949 120.200 0.136 0.000 2.051 186 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 186 E C 1.979 178.652 176.600 0.122 0.000 0.991 186 E CA 1.272 57.732 56.400 0.099 0.000 0.799 186 E CB 0.060 29.796 29.700 0.061 0.000 0.748 186 E HN 0.328 nan 8.360 nan 0.000 0.449 187 K N -0.255 120.225 120.400 0.133 0.000 2.097 187 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 187 K C 2.069 178.925 176.600 0.427 0.000 1.049 187 K CA 1.091 57.526 56.287 0.247 0.000 0.933 187 K CB -0.187 32.388 32.500 0.126 0.000 0.717 187 K HN 0.137 nan 8.250 nan 0.000 0.442 188 L N 1.043 122.454 121.223 0.314 0.000 2.083 188 L HA -0.115 4.224 4.340 -0.000 0.000 0.209 188 L C 2.427 179.406 176.870 0.183 0.000 1.083 188 L CA 1.513 56.509 54.840 0.261 0.000 0.752 188 L CB -0.477 41.633 42.059 0.085 0.000 0.899 188 L HN 0.100 nan 8.230 nan 0.000 0.433 189 R N -0.727 119.851 120.500 0.130 0.000 2.148 189 R HA -0.072 4.268 4.340 -0.000 0.000 0.223 189 R C 2.080 178.423 176.300 0.071 0.000 1.088 189 R CA 1.049 57.192 56.100 0.072 0.000 0.985 189 R CB -0.344 29.990 30.300 0.056 0.000 0.880 189 R HN 0.425 nan 8.270 nan 0.000 0.451 190 G N -0.902 107.972 108.800 0.123 0.000 2.572 190 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 190 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 190 G C 0.978 175.912 174.900 0.056 0.000 1.133 190 G CA -0.107 45.046 45.100 0.088 0.000 0.791 190 G HN 0.460 nan 8.290 nan 0.000 0.538 191 W N 0.932 122.160 121.300 -0.121 0.000 2.444 191 W HA 0.142 4.802 4.660 -0.000 0.000 0.308 191 W C 2.214 178.562 176.519 -0.286 0.000 1.183 191 W CA 0.793 57.939 57.345 -0.332 0.000 1.340 191 W CB -0.098 28.975 29.460 -0.646 0.000 1.138 191 W HN 0.065 nan 8.180 nan 0.000 0.510 192 L N 0.911 122.229 121.223 0.159 0.000 2.083 192 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 192 L C 2.536 179.253 176.870 -0.255 0.000 1.083 192 L CA 1.684 56.477 54.840 -0.079 0.000 0.752 192 L CB -1.044 40.908 42.059 -0.179 0.000 0.899 192 L HN -0.003 nan 8.230 nan 0.000 0.433 193 K N 0.416 120.710 120.400 -0.177 0.000 2.032 193 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 193 K C 2.359 178.832 176.600 -0.212 0.000 1.048 193 K CA 2.007 58.193 56.287 -0.168 0.000 0.927 193 K CB 0.004 32.443 32.500 -0.102 0.000 0.712 193 K HN 0.389 nan 8.250 nan 0.000 0.441 194 S N -0.053 115.487 115.700 -0.265 0.000 2.421 194 S HA 0.027 4.497 4.470 -0.000 0.000 0.224 194 S C 1.547 175.905 174.600 -0.402 0.000 1.035 194 S CA 0.456 58.481 58.200 -0.291 0.000 0.953 194 S CB -0.179 62.858 63.200 -0.272 0.000 0.810 194 S HN 0.296 nan 8.310 nan 0.000 0.497 195 N N 1.031 119.342 118.700 -0.648 0.000 2.463 195 N HA 0.136 4.876 4.740 -0.000 0.000 0.181 195 N C 1.015 176.248 175.510 -0.462 0.000 1.078 195 N CA 0.907 53.503 53.050 -0.757 0.000 0.902 195 N CB 0.544 38.027 38.487 -1.673 0.000 0.970 195 N HN 0.413 nan 8.380 nan 0.000 0.451 196 V N -1.206 118.480 119.914 -0.381 0.000 4.491 196 V HA 0.230 4.350 4.120 -0.000 0.000 0.164 196 V C 0.013 175.973 176.094 -0.222 0.000 1.146 196 V CA 0.050 62.184 62.300 -0.276 0.000 1.322 196 V CB 0.627 32.200 31.823 -0.417 0.000 1.741 196 V HN 0.232 nan 8.190 nan 0.000 0.542 197 S N -0.819 114.736 115.700 -0.240 0.000 2.578 197 S HA 0.275 4.745 4.470 -0.000 0.000 0.285 197 S C -0.192 174.314 174.600 -0.158 0.000 1.126 197 S CA 0.115 58.214 58.200 -0.169 0.000 0.878 197 S CB 1.617 64.740 63.200 -0.129 0.000 1.091 197 S HN 0.400 nan 8.310 nan 0.000 0.450 198 D N 2.196 122.527 120.400 -0.115 0.000 2.133 198 D HA -0.142 4.497 4.640 -0.000 0.000 0.195 198 D C 2.042 178.293 176.300 -0.082 0.000 0.997 198 D CA 2.429 56.375 54.000 -0.090 0.000 0.840 198 D CB -0.235 40.527 40.800 -0.064 0.000 0.947 198 D HN 0.778 nan 8.370 nan 0.000 0.452 199 A N -0.307 122.468 122.820 -0.076 0.000 1.877 199 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 199 A C 2.548 180.086 177.584 -0.077 0.000 1.186 199 A CA 1.542 53.544 52.037 -0.058 0.000 0.620 199 A CB -0.962 18.013 19.000 -0.042 0.000 0.822 199 A HN 0.224 nan 8.150 nan 0.000 0.443 200 V N -0.192 119.643 119.914 -0.133 0.000 2.287 200 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 200 V C 3.037 179.010 176.094 -0.201 0.000 1.053 200 V CA 2.159 64.334 62.300 -0.208 0.000 1.027 200 V CB -1.007 30.559 31.823 -0.428 0.000 0.646 200 V HN 0.626 nan 8.190 nan 0.000 0.447 201 A N -1.279 121.426 122.820 -0.191 0.000 2.015 201 A HA -0.193 4.126 4.320 -0.000 0.000 0.219 201 A C 1.996 179.541 177.584 -0.066 0.000 1.163 201 A CA 1.508 53.466 52.037 -0.131 0.000 0.646 201 A CB -0.341 18.595 19.000 -0.108 0.000 0.806 201 A HN 0.520 nan 8.150 nan 0.000 0.448 202 Q N -0.131 119.635 119.800 -0.056 0.000 2.247 202 Q HA 0.119 4.459 4.340 -0.000 0.000 0.205 202 Q C 0.987 176.982 176.000 -0.008 0.000 0.896 202 Q CA 0.800 56.589 55.803 -0.023 0.000 0.950 202 Q CB -0.028 28.697 28.738 -0.022 0.000 1.054 202 Q HN 0.683 nan 8.270 nan 0.000 0.482 203 S N -4.264 111.428 115.700 -0.012 0.000 2.800 203 S HA 0.213 4.683 4.470 -0.000 0.000 0.266 203 S C 0.303 174.918 174.600 0.026 0.000 1.029 203 S CA -0.525 57.683 58.200 0.014 0.000 1.302 203 S CB 0.461 63.673 63.200 0.019 0.000 1.212 203 S HN 0.049 nan 8.310 nan 0.000 0.683 204 T N 3.683 118.241 114.554 0.006 0.000 2.767 204 T HA 0.526 4.876 4.350 -0.000 0.000 0.288 204 T C -0.371 174.330 174.700 0.002 0.000 0.963 204 T CA -0.324 61.794 62.100 0.030 0.000 1.019 204 T CB 0.793 69.674 68.868 0.022 0.000 0.923 204 T HN 0.130 nan 8.240 nan 0.000 0.468 205 R N 2.751 123.231 120.500 -0.033 0.000 2.347 205 R HA 0.352 4.692 4.340 -0.000 0.000 0.304 205 R C -0.007 176.238 176.300 -0.092 0.000 1.072 205 R CA -0.117 55.939 56.100 -0.073 0.000 0.980 205 R CB -0.018 30.184 30.300 -0.163 0.000 0.986 205 R HN 0.601 nan 8.270 nan 0.000 0.448 206 I N 5.983 126.511 120.570 -0.070 0.000 2.620 206 I HA 0.217 4.387 4.170 -0.000 0.000 0.280 206 I C 0.344 176.390 176.117 -0.118 0.000 1.143 206 I CA -0.538 60.682 61.300 -0.133 0.000 1.163 206 I CB -0.040 37.872 38.000 -0.147 0.000 1.461 206 I HN 0.528 nan 8.210 nan 0.000 0.530 207 I N 0.454 120.976 120.570 -0.080 0.000 2.779 207 I HA 0.182 4.351 4.170 -0.000 0.000 0.285 207 I C -0.564 175.679 176.117 0.211 0.000 1.134 207 I CA -0.234 61.072 61.300 0.010 0.000 1.398 207 I CB 0.522 38.541 38.000 0.031 0.000 1.404 207 I HN 0.298 nan 8.210 nan 0.000 0.587 208 Y N 4.106 124.539 120.300 0.221 0.000 2.350 208 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 208 Y C 0.947 176.996 175.900 0.248 0.000 1.006 208 Y CA -0.822 57.513 58.100 0.391 0.000 1.166 208 Y CB 1.533 40.205 38.460 0.352 0.000 1.168 208 Y HN 0.730 nan 8.280 nan 0.000 0.502 209 G N 3.895 112.498 108.800 -0.328 0.000 3.371 209 G HA2 0.286 4.246 3.960 -0.000 0.000 0.248 209 G HA3 0.286 4.246 3.960 -0.000 0.000 0.248 209 G C 0.572 175.113 174.900 -0.598 0.000 1.161 209 G CA 0.233 45.120 45.100 -0.354 0.000 0.796 209 G HN 0.960 nan 8.290 nan 0.000 0.539 210 G N 0.301 108.327 108.800 -1.290 0.000 2.531 210 G HA2 0.385 4.345 3.960 -0.000 0.000 0.253 210 G HA3 0.385 4.345 3.960 -0.000 0.000 0.253 210 G C 0.143 174.866 174.900 -0.295 0.000 1.439 210 G CA -0.285 44.267 45.100 -0.913 0.000 1.056 210 G HN 0.191 nan 8.290 nan 0.000 0.555 211 S N -0.374 115.312 115.700 -0.023 0.000 2.507 211 S HA 0.322 4.792 4.470 -0.000 0.000 0.299 211 S C -0.365 174.331 174.600 0.160 0.000 1.214 211 S CA -0.191 58.047 58.200 0.063 0.000 1.137 211 S CB 0.579 63.808 63.200 0.048 0.000 1.009 211 S HN 0.429 nan 8.310 nan 0.000 0.512 212 V N 4.268 124.223 119.914 0.069 0.000 2.398 212 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 212 V C 0.612 176.664 176.094 -0.070 0.000 1.014 212 V CA -0.843 61.445 62.300 -0.020 0.000 0.838 212 V CB 1.283 33.040 31.823 -0.109 0.000 1.018 212 V HN 0.954 nan 8.190 nan 0.000 0.432 213 T N 1.124 115.639 114.554 -0.065 0.000 2.824 213 T HA 0.428 4.778 4.350 -0.000 0.000 0.277 213 T C 1.434 176.087 174.700 -0.079 0.000 0.975 213 T CA 0.190 62.262 62.100 -0.047 0.000 0.966 213 T CB 1.582 70.435 68.868 -0.026 0.000 1.054 213 T HN 0.654 nan 8.240 nan 0.000 0.533 214 G N -1.105 107.669 108.800 -0.043 0.000 2.776 214 G HA2 0.329 4.289 3.960 -0.000 0.000 0.209 214 G HA3 0.329 4.289 3.960 -0.000 0.000 0.209 214 G C 0.964 175.833 174.900 -0.052 0.000 1.145 214 G CA 0.399 45.470 45.100 -0.048 0.000 0.791 214 G HN 1.023 nan 8.290 nan 0.000 0.530 215 A N 0.104 122.894 122.820 -0.051 0.000 1.989 215 A HA 0.203 4.523 4.320 -0.000 0.000 0.201 215 A C 2.403 179.961 177.584 -0.043 0.000 1.720 215 A CA 1.471 53.485 52.037 -0.038 0.000 0.956 215 A CB -0.661 18.325 19.000 -0.023 0.000 1.094 215 A HN 0.386 nan 8.150 nan 0.000 0.561 216 T N -0.716 113.812 114.554 -0.043 0.000 2.996 216 T HA -0.225 4.125 4.350 -0.000 0.000 0.271 216 T C 1.726 176.395 174.700 -0.052 0.000 1.126 216 T CA 1.650 63.730 62.100 -0.033 0.000 1.103 216 T CB -1.810 67.046 68.868 -0.019 0.000 0.870 216 T HN 1.000 nan 8.240 nan 0.000 0.528 217 C N 0.602 119.821 119.300 -0.135 0.000 2.460 217 C HA 0.211 4.671 4.460 -0.000 0.000 0.291 217 C C 2.190 177.201 174.990 0.034 0.000 1.493 217 C CA -0.510 58.358 59.018 -0.250 0.000 1.748 217 C CB -1.327 26.141 27.740 -0.455 0.000 1.656 217 C HN 0.557 nan 8.230 nan 0.000 0.576 218 K N 0.692 121.111 120.400 0.032 0.000 2.056 218 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 218 K C 2.231 178.877 176.600 0.076 0.000 1.035 218 K CA 1.118 57.439 56.287 0.057 0.000 0.955 218 K CB -0.232 32.277 32.500 0.015 0.000 0.769 218 K HN 0.337 nan 8.250 nan 0.000 0.447 219 E N 1.436 121.663 120.200 0.046 0.000 2.209 219 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 219 E C 2.092 178.724 176.600 0.053 0.000 0.993 219 E CA 0.871 57.292 56.400 0.035 0.000 0.819 219 E CB -0.156 29.553 29.700 0.014 0.000 0.745 219 E HN 0.293 nan 8.360 nan 0.000 0.477 220 L N 0.273 121.560 121.223 0.107 0.000 2.005 220 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 220 L C 2.485 179.472 176.870 0.194 0.000 1.072 220 L CA 1.262 56.189 54.840 0.145 0.000 0.744 220 L CB -0.502 41.754 42.059 0.328 0.000 0.895 220 L HN 0.066 nan 8.230 nan 0.000 0.433 221 A N -1.308 121.722 122.820 0.350 0.000 2.067 221 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 221 A C 2.460 180.103 177.584 0.100 0.000 1.158 221 A CA 1.572 53.757 52.037 0.246 0.000 0.661 221 A CB -0.514 18.701 19.000 0.359 0.000 0.801 221 A HN 0.370 nan 8.150 nan 0.000 0.452 222 S N -0.375 115.371 115.700 0.077 0.000 2.419 222 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 222 S C 1.022 175.634 174.600 0.019 0.000 1.019 222 S CA 0.620 58.837 58.200 0.029 0.000 0.982 222 S CB -0.427 62.786 63.200 0.022 0.000 0.789 222 S HN 0.615 nan 8.310 nan 0.000 0.490 223 Q N 1.494 121.305 119.800 0.019 0.000 2.364 223 Q HA 0.128 4.468 4.340 -0.000 0.000 0.267 223 Q C -1.397 174.617 176.000 0.022 0.000 0.999 223 Q CA -1.564 54.242 55.803 0.004 0.000 0.886 223 Q CB 0.347 29.067 28.738 -0.029 0.000 1.243 223 Q HN 0.309 nan 8.270 nan 0.000 0.415 224 P HA -0.166 nan 4.420 nan 0.000 0.215 224 P C -0.507 176.824 177.300 0.052 0.000 1.153 224 P CA 1.346 64.465 63.100 0.032 0.000 0.853 224 P CB 0.314 32.029 31.700 0.024 0.000 0.788 225 D N -0.106 120.331 120.400 0.061 0.000 3.139 225 D HA 0.294 4.934 4.640 -0.000 0.000 0.268 225 D C -0.741 175.664 176.300 0.176 0.000 1.322 225 D CA -0.037 54.026 54.000 0.105 0.000 0.940 225 D CB 0.028 40.897 40.800 0.114 0.000 1.050 225 D HN -0.090 nan 8.370 nan 0.000 0.503 226 V N 1.812 121.812 119.914 0.143 0.000 2.675 226 V HA 0.080 4.199 4.120 -0.000 0.000 0.266 226 V C -0.663 175.493 176.094 0.103 0.000 0.974 226 V CA -0.795 61.602 62.300 0.161 0.000 0.890 226 V CB 1.586 33.438 31.823 0.049 0.000 1.055 226 V HN 0.218 nan 8.190 nan 0.000 0.477 227 D N 3.363 123.805 120.400 0.071 0.000 2.706 227 D HA 0.490 5.130 4.640 -0.000 0.000 0.236 227 D C 0.863 177.002 176.300 -0.268 0.000 1.231 227 D CA 0.726 54.770 54.000 0.074 0.000 0.828 227 D CB 1.465 42.306 40.800 0.068 0.000 1.015 227 D HN 0.791 nan 8.370 nan 0.000 0.484 228 G N -0.168 108.277 108.800 -0.590 0.000 2.359 228 G HA2 0.218 4.178 3.960 -0.000 0.000 0.303 228 G HA3 0.218 4.178 3.960 -0.000 0.000 0.303 228 G C -1.561 172.770 174.900 -0.948 0.000 1.293 228 G CA -1.163 43.231 45.100 -1.176 0.000 0.964 228 G HN 0.067 nan 8.290 nan 0.000 0.531 229 F N -1.450 118.458 119.950 -0.070 0.000 2.640 229 F HA 0.788 5.315 4.527 -0.000 0.000 0.324 229 F C 0.070 175.896 175.800 0.043 0.000 1.077 229 F CA -1.022 57.028 58.000 0.083 0.000 0.965 229 F CB 2.072 41.148 39.000 0.127 0.000 1.351 229 F HN 0.470 nan 8.300 nan 0.000 0.487 230 L N 2.393 123.760 121.223 0.240 0.000 2.784 230 L HA 0.501 4.841 4.340 -0.000 0.000 0.241 230 L C -0.820 176.130 176.870 0.132 0.000 1.352 230 L CA -0.497 54.424 54.840 0.134 0.000 0.911 230 L CB 0.019 42.112 42.059 0.056 0.000 1.227 230 L HN 0.380 nan 8.230 nan 0.000 0.501 231 V N 2.070 122.103 119.914 0.199 0.000 2.742 231 V HA 0.051 4.171 4.120 -0.000 0.000 0.302 231 V C 1.522 177.687 176.094 0.120 0.000 1.133 231 V CA 1.134 63.538 62.300 0.173 0.000 1.284 231 V CB -0.384 31.616 31.823 0.295 0.000 0.850 231 V HN 0.724 nan 8.190 nan 0.000 0.494 232 G N 3.789 112.641 108.800 0.086 0.000 2.722 232 G HA2 0.310 4.270 3.960 -0.000 0.000 0.201 232 G HA3 0.310 4.270 3.960 -0.000 0.000 0.201 232 G C 1.339 176.285 174.900 0.076 0.000 1.926 232 G CA 0.346 45.495 45.100 0.081 0.000 0.872 232 G HN 0.934 nan 8.290 nan 0.000 0.581 233 G N 0.907 109.736 108.800 0.049 0.000 2.459 233 G HA2 0.001 3.961 3.960 -0.000 0.000 0.217 233 G HA3 0.001 3.961 3.960 -0.000 0.000 0.217 233 G C 2.068 176.985 174.900 0.027 0.000 1.183 233 G CA 2.022 47.141 45.100 0.031 0.000 0.776 233 G HN 0.850 nan 8.290 nan 0.000 0.552 234 A N 1.252 124.099 122.820 0.045 0.000 2.032 234 A HA -0.085 4.235 4.320 -0.000 0.000 0.221 234 A C 2.666 180.314 177.584 0.106 0.000 1.165 234 A CA 2.565 54.641 52.037 0.066 0.000 0.645 234 A CB -0.775 18.269 19.000 0.074 0.000 0.807 234 A HN 0.920 nan 8.150 nan 0.000 0.453 235 S N -0.389 115.372 115.700 0.101 0.000 2.465 235 S HA -0.089 4.381 4.470 -0.000 0.000 0.241 235 S C 1.618 176.114 174.600 -0.174 0.000 1.000 235 S CA 1.505 59.686 58.200 -0.033 0.000 0.964 235 S CB -0.562 62.644 63.200 0.010 0.000 0.763 235 S HN 0.514 nan 8.310 nan 0.000 0.512 236 L N 0.005 121.138 121.223 -0.149 0.000 2.298 236 L HA 0.215 4.555 4.340 -0.000 0.000 0.209 236 L C 0.970 177.731 176.870 -0.182 0.000 1.084 236 L CA 0.382 55.037 54.840 -0.308 0.000 0.816 236 L CB -0.183 41.736 42.059 -0.234 0.000 0.967 236 L HN 0.159 nan 8.230 nan 0.000 0.460 237 K N 1.207 121.570 120.400 -0.061 0.000 2.202 237 K HA 0.100 4.420 4.320 -0.000 0.000 0.264 237 K C -1.591 175.030 176.600 0.035 0.000 1.010 237 K CA -1.499 54.777 56.287 -0.019 0.000 0.940 237 K CB 0.365 32.867 32.500 0.005 0.000 0.983 237 K HN -0.182 nan 8.250 nan 0.000 0.475 238 P HA -0.200 nan 4.420 nan 0.000 0.231 238 P C 0.223 177.567 177.300 0.074 0.000 1.158 238 P CA 1.229 64.359 63.100 0.050 0.000 0.763 238 P CB 0.004 31.714 31.700 0.018 0.000 0.805 239 E N -1.463 118.778 120.200 0.068 0.000 2.512 239 E HA -0.099 4.250 4.350 -0.000 0.000 0.195 239 E C 1.419 178.072 176.600 0.088 0.000 1.083 239 E CA -0.176 56.255 56.400 0.052 0.000 0.873 239 E CB -0.901 28.816 29.700 0.028 0.000 0.897 239 E HN 0.162 nan 8.360 nan 0.000 0.514 240 F N 1.066 121.018 119.950 0.003 0.000 2.456 240 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 240 F C 1.560 177.382 175.800 0.036 0.000 1.104 240 F CA 0.524 58.539 58.000 0.026 0.000 1.435 240 F CB 0.269 39.304 39.000 0.058 0.000 1.078 240 F HN -0.097 nan 8.300 nan 0.000 0.546 241 V N 0.382 120.264 119.914 -0.052 0.000 3.217 241 V HA -0.153 3.966 4.120 -0.000 0.000 0.264 241 V C 1.510 177.527 176.094 -0.129 0.000 1.135 241 V CA 1.568 63.794 62.300 -0.122 0.000 1.142 241 V CB -0.666 31.157 31.823 -0.001 0.000 0.754 241 V HN 0.290 nan 8.190 nan 0.000 0.484 242 D N 0.190 120.527 120.400 -0.105 0.000 2.290 242 D HA 0.086 4.726 4.640 -0.000 0.000 0.224 242 D C 2.133 178.379 176.300 -0.091 0.000 0.967 242 D CA 0.679 54.635 54.000 -0.074 0.000 0.893 242 D CB -0.004 40.770 40.800 -0.044 0.000 1.037 242 D HN 0.318 nan 8.370 nan 0.000 0.477 243 I N 1.502 121.995 120.570 -0.130 0.000 2.381 243 I HA -0.252 3.918 4.170 -0.000 0.000 0.255 243 I C 2.324 178.438 176.117 -0.006 0.000 1.140 243 I CA 0.801 62.022 61.300 -0.131 0.000 1.404 243 I CB -0.234 37.653 38.000 -0.188 0.000 1.075 243 I HN -0.022 nan 8.210 nan 0.000 0.433 244 I N 0.684 121.158 120.570 -0.160 0.000 2.226 244 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 244 I C 0.749 176.935 176.117 0.115 0.000 1.100 244 I CA 1.244 62.501 61.300 -0.071 0.000 1.374 244 I CB -0.343 37.505 38.000 -0.252 0.000 1.057 244 I HN 0.289 nan 8.210 nan 0.000 0.413 245 N N 2.061 120.774 118.700 0.021 0.000 3.271 245 N HA 0.252 4.992 4.740 -0.000 0.000 0.303 245 N C 0.187 175.695 175.510 -0.003 0.000 1.415 245 N CA 0.048 53.099 53.050 0.003 0.000 1.159 245 N CB 0.987 39.461 38.487 -0.022 0.000 1.432 245 N HN 0.124 nan 8.380 nan 0.000 0.521 246 A N 1.022 123.866 122.820 0.039 0.000 2.728 246 A HA 0.062 4.382 4.320 -0.000 0.000 0.258 246 A C 0.626 178.168 177.584 -0.069 0.000 1.454 246 A CA 0.442 52.507 52.037 0.047 0.000 1.146 246 A CB -0.094 19.094 19.000 0.314 0.000 0.985 246 A HN 0.157 nan 8.150 nan 0.000 0.603 247 K N 0.512 120.857 120.400 -0.092 0.000 2.589 247 K HA 0.269 4.589 4.320 -0.000 0.000 0.265 247 K C -0.782 175.778 176.600 -0.067 0.000 0.935 247 K CA -0.378 55.849 56.287 -0.099 0.000 0.850 247 K CB 0.993 33.391 32.500 -0.170 0.000 1.372 247 K HN 0.354 nan 8.250 nan 0.000 0.420 248 Q N 0.000 119.771 119.800 -0.049 0.000 2.315 248 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 248 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 248 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481