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 1b16_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLTNKNVIF VAALGGIGLD TSRELVKRNL KNFVILDRVE NPTALAELKA DATA SEQUENCE INPKVNITFH TYDVTVPVAE SKKLLKKIFD QLKTVDILIN GAGILDDHQI DATA SEQUENCE ERTIAINFTG LVNTTTAILD FWDKRKGGPG GIIANICSVT GFNAIHQVPV DATA SEQUENCE YSASKAAVVS FTNSLAKLAP ITGVTAYSIN PGITRTPLVH TFNSWLDVEP DATA SEQUENCE RVAELLLSHP TQTSEQCGQN FVKAIEANKN GAIWKLDLGT LEAIEWTKHW DATA SEQUENCE DSHI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 D N 4.400 124.803 120.400 0.005 0.000 2.347 2 D HA 0.364 5.134 4.640 0.218 0.000 0.235 2 D C 0.384 176.687 176.300 0.004 0.000 1.149 2 D CA -0.094 53.907 54.000 0.001 0.000 0.850 2 D CB 0.777 41.576 40.800 -0.000 0.000 1.061 2 D HN 0.850 nan 8.370 nan 0.000 0.487 3 L N 2.445 123.668 121.223 -0.000 0.000 2.478 3 L HA 0.025 4.496 4.340 0.218 0.000 0.223 3 L C 0.876 177.746 176.870 0.000 0.000 1.140 3 L CA 0.373 55.215 54.840 0.002 0.000 0.842 3 L CB -0.360 41.692 42.059 -0.011 0.000 0.953 3 L HN 0.378 nan 8.230 nan 0.000 0.452 4 T N 1.983 116.535 114.554 -0.003 0.000 2.849 4 T HA -0.080 4.401 4.350 0.218 0.000 0.289 4 T C 0.735 175.439 174.700 0.005 0.000 1.010 4 T CA 0.156 62.255 62.100 -0.002 0.000 1.161 4 T CB -0.050 68.816 68.868 -0.003 0.000 0.989 4 T HN 0.381 nan 8.240 nan 0.000 0.523 5 N N 0.432 119.136 118.700 0.008 0.000 2.741 5 N HA -0.150 4.721 4.740 0.218 0.000 0.251 5 N C -0.226 175.296 175.510 0.020 0.000 1.112 5 N CA 0.997 54.055 53.050 0.013 0.000 0.750 5 N CB -0.557 37.937 38.487 0.011 0.000 1.119 5 N HN 0.520 nan 8.380 nan 0.000 0.561 6 K N 1.102 121.517 120.400 0.025 0.000 2.098 6 K HA 0.331 4.782 4.320 0.218 0.000 0.257 6 K C 0.462 177.092 176.600 0.050 0.000 0.999 6 K CA -0.449 55.860 56.287 0.036 0.000 0.924 6 K CB 0.702 33.226 32.500 0.040 0.000 1.028 6 K HN 0.030 nan 8.250 nan 0.000 0.466 7 N N 0.605 119.335 118.700 0.051 0.000 2.417 7 N HA 0.307 5.178 4.740 0.218 0.000 0.274 7 N C -1.107 174.445 175.510 0.071 0.000 0.987 7 N CA -0.431 52.647 53.050 0.045 0.000 0.912 7 N CB 1.512 39.995 38.487 -0.006 0.000 1.177 7 N HN 0.095 nan 8.380 nan 0.000 0.490 8 V N 3.309 123.291 119.914 0.114 0.000 2.588 8 V HA 0.510 4.761 4.120 0.218 0.000 0.304 8 V C 0.043 176.187 176.094 0.082 0.000 1.042 8 V CA -0.736 61.657 62.300 0.155 0.000 0.877 8 V CB 1.982 33.973 31.823 0.281 0.000 0.996 8 V HN 0.477 nan 8.190 nan 0.000 0.425 9 I N 4.997 125.577 120.570 0.017 0.000 2.354 9 I HA 0.422 4.723 4.170 0.218 0.000 0.292 9 I C -1.145 174.996 176.117 0.039 0.000 0.989 9 I CA -0.350 60.909 61.300 -0.069 0.000 1.188 9 I CB 1.399 39.306 38.000 -0.155 0.000 1.342 9 I HN 0.459 nan 8.210 nan 0.000 0.457 10 F N 7.625 127.459 119.950 -0.194 0.000 2.434 10 F HA 0.439 5.098 4.527 0.219 0.000 0.355 10 F C -0.431 175.311 175.800 -0.098 0.000 1.115 10 F CA -1.222 56.725 58.000 -0.088 0.000 1.010 10 F CB 1.220 40.199 39.000 -0.035 0.000 1.234 10 F HN -0.006 nan 8.300 nan 0.000 0.439 11 V N 6.605 126.744 119.914 0.375 0.000 2.470 11 V HA 0.474 4.725 4.120 0.218 0.000 0.276 11 V C 0.684 176.972 176.094 0.323 0.000 1.040 11 V CA 0.282 62.743 62.300 0.268 0.000 1.008 11 V CB 0.401 32.380 31.823 0.261 0.000 0.990 11 V HN 1.127 nan 8.190 nan 0.000 0.477 12 A N 4.403 127.295 122.820 0.120 0.000 3.091 12 A HA -0.065 4.385 4.320 0.218 0.000 0.271 12 A C 1.373 178.842 177.584 -0.191 0.000 1.400 12 A CA 0.619 52.684 52.037 0.047 0.000 0.757 12 A CB -1.639 17.443 19.000 0.136 0.000 1.032 12 A HN 1.797 nan 8.150 nan 0.000 0.519 13 A N -0.971 121.551 122.820 -0.496 0.000 2.169 13 A HA 0.456 4.907 4.320 0.218 0.000 0.212 13 A C 1.444 178.764 177.584 -0.440 0.000 1.153 13 A CA 1.412 52.813 52.037 -1.061 0.000 0.756 13 A CB -0.193 18.241 19.000 -0.944 0.000 0.813 13 A HN 1.131 nan 8.150 nan 0.000 0.471 14 L N -0.859 120.258 121.223 -0.178 0.000 2.808 14 L HA 0.256 4.727 4.340 0.218 0.000 0.246 14 L C 1.425 178.276 176.870 -0.032 0.000 1.153 14 L CA -0.233 54.567 54.840 -0.068 0.000 0.956 14 L CB 0.095 42.155 42.059 0.002 0.000 1.270 14 L HN 0.360 nan 8.230 nan 0.000 0.528 15 G N -0.312 108.471 108.800 -0.027 0.000 2.570 15 G HA2 0.307 4.398 3.960 0.218 0.000 0.276 15 G HA3 0.307 4.398 3.960 0.218 0.000 0.276 15 G C 1.037 175.952 174.900 0.024 0.000 1.346 15 G CA 0.245 45.353 45.100 0.014 0.000 1.034 15 G HN 0.170 nan 8.290 nan 0.000 0.512 16 G N -0.542 108.285 108.800 0.046 0.000 2.552 16 G HA2 -0.205 3.886 3.960 0.218 0.000 0.216 16 G HA3 -0.205 3.886 3.960 0.218 0.000 0.216 16 G C 1.722 176.668 174.900 0.077 0.000 1.240 16 G CA 1.093 46.226 45.100 0.054 0.000 0.796 16 G HN 0.479 nan 8.290 nan 0.000 0.568 17 I N 1.372 122.013 120.570 0.117 0.000 2.226 17 I HA -0.090 4.211 4.170 0.218 0.000 0.245 17 I C 3.124 179.356 176.117 0.190 0.000 1.100 17 I CA 0.954 62.362 61.300 0.179 0.000 1.374 17 I CB -0.625 37.523 38.000 0.246 0.000 1.057 17 I HN 0.281 nan 8.210 nan 0.000 0.413 18 G N 1.284 110.178 108.800 0.157 0.000 2.491 18 G HA2 -0.308 3.783 3.960 0.218 0.000 0.218 18 G HA3 -0.308 3.783 3.960 0.218 0.000 0.218 18 G C 1.625 176.490 174.900 -0.059 0.000 1.180 18 G CA 0.956 46.067 45.100 0.019 0.000 0.774 18 G HN 0.251 nan 8.290 nan 0.000 0.562 19 L N 0.734 121.935 121.223 -0.036 0.000 2.046 19 L HA -0.001 4.470 4.340 0.218 0.000 0.208 19 L C 2.156 179.027 176.870 0.002 0.000 1.077 19 L CA 2.087 56.912 54.840 -0.025 0.000 0.747 19 L CB -0.530 41.522 42.059 -0.011 0.000 0.896 19 L HN 0.128 nan 8.230 nan 0.000 0.432 20 D N -1.404 119.013 120.400 0.027 0.000 2.178 20 D HA -0.135 4.636 4.640 0.218 0.000 0.202 20 D C 1.929 178.242 176.300 0.022 0.000 0.974 20 D CA 1.618 55.636 54.000 0.029 0.000 0.841 20 D CB 0.168 40.998 40.800 0.050 0.000 0.953 20 D HN 0.391 nan 8.370 nan 0.000 0.478 21 T N 0.057 114.633 114.554 0.037 0.000 2.777 21 T HA -0.083 4.398 4.350 0.218 0.000 0.266 21 T C 2.197 176.878 174.700 -0.032 0.000 1.040 21 T CA 0.998 63.078 62.100 -0.034 0.000 1.141 21 T CB -0.126 68.641 68.868 -0.169 0.000 0.868 21 T HN 0.011 nan 8.240 nan 0.000 0.444 22 S N 1.215 116.935 115.700 0.033 0.000 2.370 22 S HA -0.102 4.499 4.470 0.218 0.000 0.226 22 S C 2.190 176.698 174.600 -0.154 0.000 1.033 22 S CA 1.050 59.226 58.200 -0.040 0.000 1.011 22 S CB -0.206 63.051 63.200 0.096 0.000 0.852 22 S HN 0.459 nan 8.310 nan 0.000 0.457 23 R N 1.051 121.506 120.500 -0.075 0.000 2.091 23 R HA -0.060 4.411 4.340 0.218 0.000 0.238 23 R C 2.329 178.570 176.300 -0.098 0.000 1.136 23 R CA 1.235 57.290 56.100 -0.076 0.000 0.959 23 R CB -0.249 30.029 30.300 -0.036 0.000 0.856 23 R HN 0.336 nan 8.270 nan 0.000 0.437 24 E N 0.823 120.971 120.200 -0.087 0.000 2.072 24 E HA -0.142 4.339 4.350 0.218 0.000 0.191 24 E C 2.165 178.688 176.600 -0.128 0.000 0.985 24 E CA 0.960 57.309 56.400 -0.085 0.000 0.801 24 E CB -0.121 29.544 29.700 -0.058 0.000 0.750 24 E HN 0.340 nan 8.360 nan 0.000 0.452 25 L N 0.750 121.857 121.223 -0.193 0.000 2.046 25 L HA -0.164 4.307 4.340 0.218 0.000 0.208 25 L C 2.615 179.316 176.870 -0.281 0.000 1.077 25 L CA 1.283 55.971 54.840 -0.253 0.000 0.747 25 L CB -0.612 41.220 42.059 -0.379 0.000 0.896 25 L HN 0.081 nan 8.230 nan 0.000 0.432 26 V N -3.453 116.258 119.914 -0.339 0.000 2.970 26 V HA -0.138 4.113 4.120 0.218 0.000 0.260 26 V C 2.114 178.127 176.094 -0.136 0.000 1.100 26 V CA 1.057 63.204 62.300 -0.255 0.000 1.122 26 V CB -0.751 30.925 31.823 -0.244 0.000 0.721 26 V HN 0.377 nan 8.190 nan 0.000 0.483 27 K N 0.500 120.832 120.400 -0.113 0.000 2.280 27 K HA -0.013 4.438 4.320 0.218 0.000 0.202 27 K C 1.830 178.391 176.600 -0.064 0.000 1.047 27 K CA 1.070 57.313 56.287 -0.073 0.000 0.942 27 K CB -0.161 32.302 32.500 -0.061 0.000 0.739 27 K HN 0.391 nan 8.250 nan 0.000 0.457 28 R N 0.855 121.309 120.500 -0.076 0.000 2.334 28 R HA 0.095 4.566 4.340 0.218 0.000 0.220 28 R C -0.180 176.093 176.300 -0.045 0.000 0.917 28 R CA 0.044 56.110 56.100 -0.057 0.000 1.073 28 R CB -0.418 29.847 30.300 -0.060 0.000 1.056 28 R HN 0.203 nan 8.270 nan 0.000 0.506 29 N N 0.743 119.415 118.700 -0.046 0.000 2.816 29 N HA -0.144 4.727 4.740 0.218 0.000 0.247 29 N C -0.421 175.079 175.510 -0.017 0.000 1.100 29 N CA 0.416 53.450 53.050 -0.027 0.000 0.687 29 N CB -1.695 36.781 38.487 -0.018 0.000 1.003 29 N HN 0.247 nan 8.380 nan 0.000 0.554 30 L N 0.377 121.586 121.223 -0.023 0.000 2.499 30 L HA 0.010 4.481 4.340 0.218 0.000 0.281 30 L C 1.987 178.870 176.870 0.022 0.000 1.234 30 L CA 0.486 55.329 54.840 0.005 0.000 0.839 30 L CB 0.463 42.531 42.059 0.014 0.000 1.104 30 L HN 0.172 nan 8.230 nan 0.000 0.500 31 K N 1.354 121.774 120.400 0.033 0.000 2.005 31 K HA 0.029 4.480 4.320 0.218 0.000 0.206 31 K C 0.219 176.849 176.600 0.049 0.000 1.044 31 K CA 0.930 57.236 56.287 0.033 0.000 0.942 31 K CB 0.287 32.802 32.500 0.026 0.000 0.727 31 K HN 0.617 nan 8.250 nan 0.000 0.439 32 N N -0.137 118.603 118.700 0.067 0.000 2.296 32 N HA 0.143 5.014 4.740 0.218 0.000 0.294 32 N C -1.844 173.774 175.510 0.181 0.000 1.033 32 N CA -0.434 52.668 53.050 0.087 0.000 0.839 32 N CB 1.635 40.142 38.487 0.033 0.000 1.395 32 N HN -0.031 nan 8.380 nan 0.000 0.479 33 F N 2.756 122.711 119.950 0.008 0.000 2.445 33 F HA 0.401 5.058 4.527 0.218 0.000 0.348 33 F C -0.953 174.863 175.800 0.027 0.000 1.125 33 F CA -0.795 57.220 58.000 0.025 0.000 0.983 33 F CB 0.836 39.857 39.000 0.035 0.000 1.198 33 F HN 0.069 nan 8.300 nan 0.000 0.436 34 V N 7.963 127.698 119.914 -0.298 0.000 2.347 34 V HA 0.378 4.629 4.120 0.218 0.000 0.280 34 V C 0.163 175.992 176.094 -0.442 0.000 1.021 34 V CA -0.633 61.501 62.300 -0.276 0.000 0.847 34 V CB 1.163 32.889 31.823 -0.161 0.000 0.990 34 V HN 0.564 nan 8.190 nan 0.000 0.444 35 I N 5.966 126.288 120.570 -0.413 0.000 2.336 35 I HA 0.373 4.674 4.170 0.218 0.000 0.292 35 I C -0.787 175.087 176.117 -0.405 0.000 0.991 35 I CA -0.484 60.578 61.300 -0.397 0.000 1.227 35 I CB 1.532 39.387 38.000 -0.241 0.000 1.366 35 I HN 0.345 nan 8.210 nan 0.000 0.466 36 L N 6.775 127.814 121.223 -0.306 0.000 2.316 36 L HA 0.528 4.998 4.340 0.218 0.000 0.280 36 L C -0.590 176.201 176.870 -0.131 0.000 1.006 36 L CA 0.056 54.733 54.840 -0.272 0.000 0.836 36 L CB 0.958 42.899 42.059 -0.197 0.000 1.221 36 L HN 0.466 nan 8.230 nan 0.000 0.418 37 D N 0.633 120.899 120.400 -0.222 0.000 2.596 37 D HA 0.309 5.080 4.640 0.218 0.000 0.234 37 D C 0.539 176.889 176.300 0.083 0.000 1.181 37 D CA -0.581 53.430 54.000 0.018 0.000 0.856 37 D CB 2.546 43.431 40.800 0.142 0.000 1.498 37 D HN 0.360 nan 8.370 nan 0.000 0.446 38 R N 0.911 121.460 120.500 0.083 0.000 2.115 38 R HA 0.037 4.508 4.340 0.218 0.000 0.226 38 R C 0.590 176.961 176.300 0.118 0.000 1.100 38 R CA 0.992 57.129 56.100 0.061 0.000 0.980 38 R CB 0.143 30.452 30.300 0.014 0.000 0.875 38 R HN 0.296 nan 8.270 nan 0.000 0.445 39 V N -1.242 118.764 119.914 0.154 0.000 2.769 39 V HA 0.452 4.703 4.120 0.218 0.000 0.312 39 V C -0.793 175.413 176.094 0.187 0.000 1.061 39 V CA -1.190 61.193 62.300 0.138 0.000 0.931 39 V CB 1.997 33.857 31.823 0.062 0.000 1.010 39 V HN 0.082 nan 8.190 nan 0.000 0.433 40 E N 2.631 122.860 120.200 0.049 0.000 2.383 40 E HA 0.247 4.727 4.350 0.218 0.000 0.264 40 E C -0.572 175.903 176.600 -0.209 0.000 1.050 40 E CA -0.079 56.167 56.400 -0.257 0.000 0.896 40 E CB 0.589 30.118 29.700 -0.285 0.000 0.982 40 E HN 0.714 nan 8.360 nan 0.000 0.424 41 N N 3.355 121.866 118.700 -0.316 0.000 2.690 41 N HA 0.188 5.059 4.740 0.218 0.000 0.255 41 N C -2.442 172.945 175.510 -0.205 0.000 1.195 41 N CA -1.938 51.003 53.050 -0.181 0.000 0.790 41 N CB 1.153 39.580 38.487 -0.100 0.000 1.216 41 N HN 0.125 nan 8.380 nan 0.000 0.528 42 P HA -0.084 nan 4.420 nan 0.000 0.217 42 P C 1.374 178.606 177.300 -0.113 0.000 1.150 42 P CA 1.515 64.514 63.100 -0.168 0.000 0.832 42 P CB 0.236 31.857 31.700 -0.132 0.000 0.787 43 T N -2.656 111.847 114.554 -0.084 0.000 2.777 43 T HA -0.041 4.440 4.350 0.218 0.000 0.266 43 T C 1.960 176.630 174.700 -0.049 0.000 1.040 43 T CA 1.196 63.261 62.100 -0.058 0.000 1.141 43 T CB -1.232 67.609 68.868 -0.045 0.000 0.868 43 T HN -0.020 nan 8.240 nan 0.000 0.444 44 A N 1.575 124.363 122.820 -0.054 0.000 1.902 44 A HA 0.146 4.597 4.320 0.218 0.000 0.217 44 A C 2.469 180.036 177.584 -0.028 0.000 1.181 44 A CA 1.298 53.314 52.037 -0.035 0.000 0.623 44 A CB -1.022 17.959 19.000 -0.033 0.000 0.818 44 A HN 0.520 nan 8.150 nan 0.000 0.443 45 L N -0.760 120.429 121.223 -0.058 0.000 1.989 45 L HA -0.224 4.247 4.340 0.218 0.000 0.211 45 L C 3.030 179.887 176.870 -0.022 0.000 1.071 45 L CA 1.605 56.420 54.840 -0.041 0.000 0.749 45 L CB -0.593 41.394 42.059 -0.119 0.000 0.890 45 L HN 0.462 nan 8.230 nan 0.000 0.431 46 A N -0.522 122.274 122.820 -0.041 0.000 1.883 46 A HA -0.301 4.150 4.320 0.218 0.000 0.217 46 A C 2.185 179.760 177.584 -0.014 0.000 1.186 46 A CA 1.983 54.003 52.037 -0.028 0.000 0.624 46 A CB -0.673 18.305 19.000 -0.036 0.000 0.822 46 A HN 0.583 nan 8.150 nan 0.000 0.444 47 E N -0.115 120.076 120.200 -0.015 0.000 2.058 47 E HA -0.205 4.276 4.350 0.218 0.000 0.194 47 E C 2.000 178.599 176.600 -0.000 0.000 0.997 47 E CA 1.368 57.763 56.400 -0.009 0.000 0.801 47 E CB -0.245 29.449 29.700 -0.011 0.000 0.746 47 E HN 0.631 nan 8.360 nan 0.000 0.450 48 L N 0.492 121.722 121.223 0.013 0.000 2.012 48 L HA -0.213 4.258 4.340 0.218 0.000 0.210 48 L C 2.699 179.586 176.870 0.029 0.000 1.073 48 L CA 1.536 56.394 54.840 0.030 0.000 0.748 48 L CB -0.330 41.780 42.059 0.085 0.000 0.891 48 L HN 0.092 nan 8.230 nan 0.000 0.431 49 K N -0.177 120.242 120.400 0.032 0.000 2.147 49 K HA -0.142 4.309 4.320 0.218 0.000 0.205 49 K C 2.104 178.711 176.600 0.011 0.000 1.049 49 K CA 1.269 57.572 56.287 0.027 0.000 0.936 49 K CB -0.209 32.303 32.500 0.020 0.000 0.722 49 K HN 0.305 nan 8.250 nan 0.000 0.446 50 A N 1.078 123.900 122.820 0.002 0.000 2.014 50 A HA -0.060 4.391 4.320 0.218 0.000 0.218 50 A C 1.987 179.567 177.584 -0.007 0.000 1.163 50 A CA 0.853 52.888 52.037 -0.003 0.000 0.652 50 A CB -0.413 18.583 19.000 -0.007 0.000 0.808 50 A HN 0.150 nan 8.150 nan 0.000 0.449 51 I N -0.604 119.960 120.570 -0.009 0.000 2.179 51 I HA -0.154 4.147 4.170 0.218 0.000 0.242 51 I C 0.760 176.866 176.117 -0.019 0.000 1.088 51 I CA 1.131 62.420 61.300 -0.018 0.000 1.357 51 I CB -0.054 37.929 38.000 -0.028 0.000 1.051 51 I HN 0.319 nan 8.210 nan 0.000 0.409 52 N N -0.143 118.547 118.700 -0.017 0.000 2.675 52 N HA 0.196 5.067 4.740 0.218 0.000 0.254 52 N C -2.172 173.335 175.510 -0.005 0.000 1.224 52 N CA -1.667 51.373 53.050 -0.016 0.000 0.777 52 N CB 1.114 39.584 38.487 -0.028 0.000 1.256 52 N HN -0.207 nan 8.380 nan 0.000 0.531 53 P HA -0.130 nan 4.420 nan 0.000 0.220 53 P C 1.106 178.411 177.300 0.007 0.000 1.148 53 P CA 1.193 64.296 63.100 0.004 0.000 0.803 53 P CB 0.305 32.005 31.700 0.001 0.000 0.782 54 K N -0.589 119.814 120.400 0.004 0.000 2.148 54 K HA -0.022 4.429 4.320 0.218 0.000 0.204 54 K C 0.449 177.057 176.600 0.013 0.000 1.050 54 K CA 0.731 57.022 56.287 0.007 0.000 0.942 54 K CB -0.839 31.663 32.500 0.003 0.000 0.724 54 K HN -0.112 nan 8.250 nan 0.000 0.446 55 V N 3.560 123.482 119.914 0.014 0.000 2.673 55 V HA -0.050 4.201 4.120 0.218 0.000 0.303 55 V C -0.196 175.927 176.094 0.048 0.000 1.046 55 V CA -0.420 61.899 62.300 0.032 0.000 1.126 55 V CB 0.454 32.292 31.823 0.026 0.000 0.934 55 V HN 0.357 nan 8.190 nan 0.000 0.487 56 N N 5.331 124.065 118.700 0.056 0.000 2.402 56 N HA 0.337 5.208 4.740 0.218 0.000 0.252 56 N C -0.484 175.079 175.510 0.088 0.000 1.118 56 N CA 0.074 53.157 53.050 0.055 0.000 0.945 56 N CB 0.539 39.049 38.487 0.039 0.000 1.147 56 N HN 0.541 nan 8.380 nan 0.000 0.495 57 I N 1.557 122.181 120.570 0.090 0.000 2.336 57 I HA 0.249 4.550 4.170 0.218 0.000 0.292 57 I C 0.444 176.590 176.117 0.048 0.000 0.991 57 I CA -0.599 60.771 61.300 0.116 0.000 1.227 57 I CB 1.227 39.326 38.000 0.165 0.000 1.366 57 I HN 0.326 nan 8.210 nan 0.000 0.466 58 T N 2.680 117.238 114.554 0.007 0.000 2.893 58 T HA 0.605 5.086 4.350 0.218 0.000 0.291 58 T C -0.902 173.765 174.700 -0.057 0.000 1.028 58 T CA -0.711 61.363 62.100 -0.044 0.000 0.995 58 T CB 2.244 71.067 68.868 -0.075 0.000 1.051 58 T HN 0.307 nan 8.240 nan 0.000 0.470 59 F N 2.334 122.131 119.950 -0.254 0.000 2.507 59 F HA 0.575 5.233 4.527 0.219 0.000 0.325 59 F C -0.590 174.990 175.800 -0.367 0.000 1.116 59 F CA -0.669 57.199 58.000 -0.219 0.000 0.930 59 F CB 1.419 40.334 39.000 -0.142 0.000 1.146 59 F HN 0.696 nan 8.300 nan 0.000 0.447 60 H N 3.507 122.127 119.070 -0.750 0.000 2.589 60 H HA 0.233 4.920 4.556 0.219 0.000 0.351 60 H C -0.553 174.368 175.328 -0.679 0.000 1.074 60 H CA -0.793 54.972 56.048 -0.473 0.000 1.203 60 H CB 1.985 31.557 29.762 -0.317 0.000 1.558 60 H HN 0.500 nan 8.280 nan 0.000 0.522 61 T N 3.180 117.672 114.554 -0.103 0.000 2.888 61 T HA 0.068 4.549 4.350 0.218 0.000 0.301 61 T C -0.537 174.217 174.700 0.090 0.000 1.001 61 T CA 0.494 62.614 62.100 0.033 0.000 1.147 61 T CB -0.137 68.832 68.868 0.169 0.000 0.931 61 T HN 0.389 nan 8.240 nan 0.000 0.541 62 Y N 2.490 122.736 120.300 -0.091 0.000 2.358 62 Y HA 0.315 4.995 4.550 0.217 0.000 0.324 62 Y C -1.574 174.302 175.900 -0.039 0.000 1.123 62 Y CA -1.623 56.431 58.100 -0.076 0.000 1.067 62 Y CB 1.447 39.835 38.460 -0.120 0.000 1.230 62 Y HN 0.568 nan 8.280 nan 0.000 0.429 63 D N 4.841 125.016 120.400 -0.375 0.000 2.303 63 D HA 0.254 5.025 4.640 0.218 0.000 0.236 63 D C 0.988 176.863 176.300 -0.710 0.000 1.068 63 D CA -0.117 53.639 54.000 -0.407 0.000 0.830 63 D CB 2.113 42.804 40.800 -0.182 0.000 1.109 63 D HN 0.545 nan 8.370 nan 0.000 0.496 64 V N 1.960 121.499 119.914 -0.624 0.000 3.241 64 V HA -0.085 4.166 4.120 0.218 0.000 0.269 64 V C 1.647 177.577 176.094 -0.274 0.000 1.151 64 V CA 1.770 63.754 62.300 -0.527 0.000 1.158 64 V CB -1.272 30.399 31.823 -0.254 0.000 0.764 64 V HN 0.657 nan 8.190 nan 0.000 0.508 65 T N -0.672 113.755 114.554 -0.211 0.000 3.129 65 T HA 0.215 4.696 4.350 0.218 0.000 0.251 65 T C 0.656 175.291 174.700 -0.108 0.000 1.117 65 T CA 0.438 62.461 62.100 -0.129 0.000 1.034 65 T CB -0.704 68.110 68.868 -0.091 0.000 0.968 65 T HN 0.831 nan 8.240 nan 0.000 0.526 66 V N -0.736 119.102 119.914 -0.126 0.000 3.051 66 V HA 0.471 4.722 4.120 0.218 0.000 0.306 66 V C -2.481 173.589 176.094 -0.040 0.000 1.083 66 V CA -2.320 59.941 62.300 -0.065 0.000 1.104 66 V CB -0.265 31.537 31.823 -0.036 0.000 1.027 66 V HN 0.034 nan 8.190 nan 0.000 0.483 67 P HA 0.123 nan 4.420 nan 0.000 0.270 67 P C 0.860 178.162 177.300 0.003 0.000 1.223 67 P CA -0.069 63.021 63.100 -0.017 0.000 0.785 67 P CB 0.802 32.494 31.700 -0.013 0.000 0.923 68 V N 2.263 122.176 119.914 -0.003 0.000 2.392 68 V HA -0.303 3.948 4.120 0.218 0.000 0.249 68 V C 2.083 178.190 176.094 0.022 0.000 1.059 68 V CA 2.739 65.046 62.300 0.013 0.000 1.051 68 V CB -1.346 30.475 31.823 -0.003 0.000 0.658 68 V HN 0.679 nan 8.190 nan 0.000 0.455 69 A N -0.894 121.932 122.820 0.010 0.000 1.940 69 A HA -0.309 4.141 4.320 0.218 0.000 0.219 69 A C 2.215 179.815 177.584 0.028 0.000 1.176 69 A CA 2.200 54.244 52.037 0.012 0.000 0.631 69 A CB -0.625 18.376 19.000 0.002 0.000 0.814 69 A HN 0.723 nan 8.150 nan 0.000 0.446 70 E N -0.374 119.847 120.200 0.034 0.000 2.106 70 E HA -0.113 4.368 4.350 0.218 0.000 0.192 70 E C 2.156 178.802 176.600 0.076 0.000 0.984 70 E CA 1.110 57.540 56.400 0.049 0.000 0.806 70 E CB -0.044 29.686 29.700 0.048 0.000 0.750 70 E HN 0.573 nan 8.360 nan 0.000 0.458 71 S N 0.620 116.385 115.700 0.107 0.000 2.368 71 S HA -0.143 4.458 4.470 0.218 0.000 0.225 71 S C 1.719 176.340 174.600 0.035 0.000 1.030 71 S CA 1.168 59.436 58.200 0.114 0.000 0.999 71 S CB -0.110 63.188 63.200 0.164 0.000 0.844 71 S HN 0.234 nan 8.310 nan 0.000 0.459 72 K N 1.241 121.687 120.400 0.075 0.000 2.063 72 K HA -0.125 4.326 4.320 0.218 0.000 0.208 72 K C 2.234 178.914 176.600 0.132 0.000 1.048 72 K CA 1.101 57.478 56.287 0.151 0.000 0.928 72 K CB -0.150 32.408 32.500 0.097 0.000 0.713 72 K HN 0.236 nan 8.250 nan 0.000 0.442 73 K N 1.106 121.542 120.400 0.060 0.000 2.057 73 K HA -0.177 4.273 4.320 0.218 0.000 0.207 73 K C 2.178 178.764 176.600 -0.024 0.000 1.049 73 K CA 1.089 57.396 56.287 0.033 0.000 0.931 73 K CB -0.091 32.422 32.500 0.022 0.000 0.714 73 K HN 0.018 nan 8.250 nan 0.000 0.440 74 L N 1.543 122.718 121.223 -0.079 0.000 2.056 74 L HA -0.114 4.356 4.340 0.218 0.000 0.207 74 L C 1.977 178.673 176.870 -0.290 0.000 1.078 74 L CA 1.463 56.184 54.840 -0.199 0.000 0.749 74 L CB -0.358 41.545 42.059 -0.260 0.000 0.901 74 L HN 0.203 nan 8.230 nan 0.000 0.433 75 L N -0.487 120.572 121.223 -0.274 0.000 2.083 75 L HA -0.224 4.247 4.340 0.218 0.000 0.209 75 L C 2.636 179.249 176.870 -0.428 0.000 1.083 75 L CA 1.557 56.164 54.840 -0.389 0.000 0.752 75 L CB -0.601 41.187 42.059 -0.451 0.000 0.899 75 L HN 0.335 nan 8.230 nan 0.000 0.433 76 K N 0.862 121.114 120.400 -0.247 0.000 2.063 76 K HA -0.264 4.187 4.320 0.218 0.000 0.208 76 K C 2.228 178.803 176.600 -0.043 0.000 1.048 76 K CA 1.618 57.876 56.287 -0.047 0.000 0.928 76 K CB -0.008 32.599 32.500 0.178 0.000 0.713 76 K HN 0.094 nan 8.250 nan 0.000 0.442 77 K N 0.702 121.053 120.400 -0.082 0.000 2.063 77 K HA -0.156 4.294 4.320 0.218 0.000 0.208 77 K C 1.977 178.512 176.600 -0.107 0.000 1.048 77 K CA 1.741 57.981 56.287 -0.078 0.000 0.928 77 K CB -0.108 32.333 32.500 -0.099 0.000 0.713 77 K HN 0.186 nan 8.250 nan 0.000 0.442 78 I N -0.096 120.347 120.570 -0.212 0.000 2.233 78 I HA -0.217 4.084 4.170 0.218 0.000 0.243 78 I C 1.928 177.916 176.117 -0.214 0.000 1.093 78 I CA 1.061 62.211 61.300 -0.251 0.000 1.380 78 I CB -0.243 37.513 38.000 -0.407 0.000 1.067 78 I HN 0.086 nan 8.210 nan 0.000 0.413 79 F N 1.303 121.076 119.950 -0.294 0.000 2.234 79 F HA -0.209 4.449 4.527 0.218 0.000 0.299 79 F C 2.182 177.930 175.800 -0.088 0.000 1.087 79 F CA 1.400 59.272 58.000 -0.214 0.000 1.340 79 F CB -0.396 38.409 39.000 -0.325 0.000 1.031 79 F HN 0.095 nan 8.300 nan 0.000 0.500 80 D N -0.480 119.978 120.400 0.096 0.000 2.144 80 D HA -0.147 4.624 4.640 0.218 0.000 0.199 80 D C 2.235 178.557 176.300 0.036 0.000 0.984 80 D CA 0.893 54.935 54.000 0.071 0.000 0.834 80 D CB -0.291 40.542 40.800 0.054 0.000 0.955 80 D HN 0.243 nan 8.370 nan 0.000 0.465 81 Q N -0.145 119.658 119.800 0.004 0.000 2.049 81 Q HA 0.049 4.520 4.340 0.218 0.000 0.198 81 Q C 2.429 178.422 176.000 -0.011 0.000 0.971 81 Q CA 0.637 56.439 55.803 -0.002 0.000 0.833 81 Q CB -0.052 28.682 28.738 -0.007 0.000 0.896 81 Q HN 0.358 nan 8.270 nan 0.000 0.434 82 L N -0.303 120.891 121.223 -0.049 0.000 2.416 82 L HA -0.024 4.447 4.340 0.218 0.000 0.216 82 L C 0.767 177.625 176.870 -0.021 0.000 1.098 82 L CA 0.262 55.066 54.840 -0.061 0.000 0.840 82 L CB 0.124 42.094 42.059 -0.148 0.000 0.981 82 L HN 0.079 nan 8.230 nan 0.000 0.462 83 K N -1.182 119.230 120.400 0.020 0.000 7.487 83 K HA -0.187 4.264 4.320 0.218 0.000 0.481 83 K C 0.685 177.386 176.600 0.168 0.000 0.360 83 K CA 2.163 58.511 56.287 0.102 0.000 1.960 83 K CB -1.976 30.573 32.500 0.081 0.000 0.652 83 K HN 0.519 nan 8.250 nan 0.000 0.846 84 T N -0.690 113.912 114.554 0.080 0.000 2.887 84 T HA 0.755 5.236 4.350 0.218 0.000 0.288 84 T C -0.089 174.593 174.700 -0.030 0.000 1.021 84 T CA -0.737 61.443 62.100 0.134 0.000 1.000 84 T CB 2.742 71.683 68.868 0.121 0.000 1.034 84 T HN 0.001 nan 8.240 nan 0.000 0.467 85 V N 2.153 122.109 119.914 0.070 0.000 2.588 85 V HA 0.367 4.617 4.120 0.218 0.000 0.304 85 V C 0.030 176.336 176.094 0.353 0.000 1.042 85 V CA -0.675 61.659 62.300 0.056 0.000 0.877 85 V CB 1.965 33.630 31.823 -0.263 0.000 0.996 85 V HN 1.037 nan 8.190 nan 0.000 0.425 86 D N 3.001 123.525 120.400 0.207 0.000 2.259 86 D HA 0.262 5.033 4.640 0.218 0.000 0.216 86 D C 0.220 176.611 176.300 0.152 0.000 0.961 86 D CA 1.241 55.312 54.000 0.118 0.000 0.878 86 D CB 1.119 41.957 40.800 0.063 0.000 1.009 86 D HN 0.376 nan 8.370 nan 0.000 0.490 87 I N 1.239 121.960 120.570 0.251 0.000 2.619 87 I HA 0.219 4.520 4.170 0.218 0.000 0.292 87 I C -1.280 175.012 176.117 0.291 0.000 1.100 87 I CA -1.003 60.448 61.300 0.252 0.000 1.043 87 I CB 3.029 41.118 38.000 0.149 0.000 1.239 87 I HN -0.191 nan 8.210 nan 0.000 0.420 88 L N 7.577 128.998 121.223 0.331 0.000 2.296 88 L HA 0.626 5.097 4.340 0.218 0.000 0.286 88 L C -1.026 175.879 176.870 0.059 0.000 1.023 88 L CA -0.027 54.898 54.840 0.141 0.000 0.812 88 L CB 1.184 43.294 42.059 0.086 0.000 1.223 88 L HN 0.405 nan 8.230 nan 0.000 0.421 89 I N 5.298 125.857 120.570 -0.017 0.000 2.355 89 I HA 0.355 4.656 4.170 0.218 0.000 0.288 89 I C -0.426 175.696 176.117 0.008 0.000 0.999 89 I CA -0.469 60.758 61.300 -0.121 0.000 1.163 89 I CB 1.002 38.658 38.000 -0.573 0.000 1.316 89 I HN 0.552 nan 8.210 nan 0.000 0.454 90 N N 5.532 124.274 118.700 0.070 0.000 2.462 90 N HA 0.272 5.143 4.740 0.218 0.000 0.242 90 N C 0.627 176.250 175.510 0.188 0.000 1.010 90 N CA -0.017 53.118 53.050 0.142 0.000 0.939 90 N CB 1.981 40.543 38.487 0.125 0.000 1.127 90 N HN 0.874 nan 8.380 nan 0.000 0.509 91 G N 0.023 108.993 108.800 0.283 0.000 3.377 91 G HA2 0.233 4.324 3.960 0.218 0.000 0.257 91 G HA3 0.233 4.324 3.960 0.218 0.000 0.257 91 G C 0.414 175.454 174.900 0.234 0.000 1.038 91 G CA -0.122 45.179 45.100 0.336 0.000 0.809 91 G HN 0.591 nan 8.290 nan 0.000 0.526 92 A N 0.280 123.202 122.820 0.171 0.000 2.440 92 A HA 0.695 5.145 4.320 0.218 0.000 0.251 92 A C 0.582 178.225 177.584 0.097 0.000 1.089 92 A CA 0.535 52.641 52.037 0.115 0.000 0.779 92 A CB 0.459 19.500 19.000 0.068 0.000 1.022 92 A HN 1.004 nan 8.150 nan 0.000 0.492 93 G N 0.765 109.623 108.800 0.096 0.000 2.732 93 G HA2 0.582 4.673 3.960 0.218 0.000 0.296 93 G HA3 0.582 4.673 3.960 0.218 0.000 0.296 93 G C -0.813 174.151 174.900 0.108 0.000 1.448 93 G CA -0.247 44.916 45.100 0.106 0.000 0.911 93 G HN 1.374 nan 8.290 nan 0.000 0.528 94 I N -1.310 119.336 120.570 0.127 0.000 2.846 94 I HA 0.904 5.205 4.170 0.218 0.000 0.307 94 I C -1.413 174.790 176.117 0.145 0.000 1.053 94 I CA -1.557 59.804 61.300 0.101 0.000 1.050 94 I CB 2.486 40.530 38.000 0.072 0.000 1.239 94 I HN 0.434 nan 8.210 nan 0.000 0.439 95 L N 3.772 124.982 121.223 -0.022 0.000 2.427 95 L HA 0.641 5.112 4.340 0.218 0.000 0.264 95 L C -1.578 175.225 176.870 -0.112 0.000 0.989 95 L CA 0.368 55.063 54.840 -0.240 0.000 0.865 95 L CB 0.872 42.495 42.059 -0.727 0.000 1.209 95 L HN 0.773 nan 8.230 nan 0.000 0.430 96 D N 2.537 122.943 120.400 0.009 0.000 2.349 96 D HA 0.142 4.913 4.640 0.218 0.000 0.224 96 D C -0.447 175.926 176.300 0.123 0.000 1.323 96 D CA -0.090 53.943 54.000 0.055 0.000 0.917 96 D CB 0.879 41.710 40.800 0.052 0.000 1.524 96 D HN 0.466 nan 8.370 nan 0.000 0.505 97 D N 0.345 120.839 120.400 0.157 0.000 2.336 97 D HA 0.053 4.823 4.640 0.218 0.000 0.229 97 D C 1.301 177.833 176.300 0.386 0.000 1.061 97 D CA 0.433 54.597 54.000 0.272 0.000 0.875 97 D CB 0.057 41.052 40.800 0.325 0.000 0.904 97 D HN 0.578 nan 8.370 nan 0.000 0.525 98 H N -0.594 118.570 119.070 0.157 0.000 2.548 98 H HA 0.146 4.833 4.556 0.218 0.000 0.268 98 H C 0.357 175.749 175.328 0.106 0.000 0.975 98 H CA 0.305 56.422 56.048 0.115 0.000 1.195 98 H CB 0.524 30.330 29.762 0.074 0.000 1.397 98 H HN 0.072 nan 8.280 nan 0.000 0.572 99 Q N 1.094 121.030 119.800 0.228 0.000 2.721 99 Q HA 0.172 4.643 4.340 0.218 0.000 0.257 99 Q C 0.560 176.647 176.000 0.144 0.000 1.070 99 Q CA -0.264 55.631 55.803 0.154 0.000 0.910 99 Q CB 1.178 29.987 28.738 0.119 0.000 1.163 99 Q HN 0.455 nan 8.270 nan 0.000 0.501 100 I N 0.189 120.852 120.570 0.155 0.000 2.113 100 I HA -0.304 3.997 4.170 0.218 0.000 0.238 100 I C 1.704 177.880 176.117 0.098 0.000 1.070 100 I CA 1.345 62.732 61.300 0.144 0.000 1.332 100 I CB 0.193 38.293 38.000 0.167 0.000 1.044 100 I HN 0.463 nan 8.210 nan 0.000 0.402 101 E N 0.425 120.673 120.200 0.080 0.000 2.058 101 E HA -0.247 4.234 4.350 0.218 0.000 0.194 101 E C 2.250 178.876 176.600 0.043 0.000 0.997 101 E CA 1.265 57.696 56.400 0.052 0.000 0.801 101 E CB -0.169 29.555 29.700 0.038 0.000 0.746 101 E HN 0.234 nan 8.360 nan 0.000 0.450 102 R N -0.283 120.247 120.500 0.050 0.000 2.115 102 R HA -0.067 4.404 4.340 0.218 0.000 0.226 102 R C 2.008 178.337 176.300 0.049 0.000 1.100 102 R CA 1.553 57.677 56.100 0.039 0.000 0.980 102 R CB -0.186 30.138 30.300 0.041 0.000 0.875 102 R HN 0.128 nan 8.270 nan 0.000 0.445 103 T N 1.233 115.832 114.554 0.074 0.000 2.635 103 T HA -0.171 4.310 4.350 0.218 0.000 0.267 103 T C 1.740 176.479 174.700 0.066 0.000 1.040 103 T CA 1.817 63.969 62.100 0.087 0.000 1.156 103 T CB -0.143 68.797 68.868 0.119 0.000 0.863 103 T HN 0.205 nan 8.240 nan 0.000 0.430 104 I N 1.026 121.636 120.570 0.066 0.000 2.252 104 I HA -0.134 4.167 4.170 0.218 0.000 0.245 104 I C 2.863 179.002 176.117 0.038 0.000 1.102 104 I CA 0.989 62.338 61.300 0.081 0.000 1.385 104 I CB -0.437 37.614 38.000 0.084 0.000 1.064 104 I HN 0.190 nan 8.210 nan 0.000 0.414 105 A N 0.889 123.710 122.820 0.002 0.000 1.933 105 A HA -0.140 4.311 4.320 0.218 0.000 0.218 105 A C 2.286 179.847 177.584 -0.038 0.000 1.175 105 A CA 1.501 53.513 52.037 -0.041 0.000 0.628 105 A CB -0.637 18.341 19.000 -0.037 0.000 0.814 105 A HN 0.379 nan 8.150 nan 0.000 0.444 106 I N -0.597 119.968 120.570 -0.008 0.000 2.339 106 I HA -0.133 4.168 4.170 0.218 0.000 0.245 106 I C 1.817 177.941 176.117 0.011 0.000 1.096 106 I CA 0.969 62.264 61.300 -0.009 0.000 1.408 106 I CB -0.284 37.721 38.000 0.009 0.000 1.092 106 I HN 0.234 nan 8.210 nan 0.000 0.423 107 N N -0.055 118.665 118.700 0.034 0.000 2.376 107 N HA -0.077 4.794 4.740 0.218 0.000 0.177 107 N C 1.290 176.850 175.510 0.083 0.000 1.024 107 N CA 1.029 54.096 53.050 0.028 0.000 0.893 107 N CB 0.073 38.538 38.487 -0.036 0.000 0.980 107 N HN 0.247 nan 8.380 nan 0.000 0.439 108 F N 0.715 120.602 119.950 -0.104 0.000 2.495 108 F HA 0.215 4.870 4.527 0.214 0.000 0.271 108 F C 1.911 177.610 175.800 -0.169 0.000 0.889 108 F CA 0.695 58.612 58.000 -0.138 0.000 1.129 108 F CB -0.652 38.274 39.000 -0.124 0.000 1.169 108 F HN -0.189 nan 8.300 nan 0.000 0.781 109 T N 0.619 114.991 114.554 -0.304 0.000 2.720 109 T HA -0.090 4.391 4.350 0.218 0.000 0.268 109 T C 2.089 176.644 174.700 -0.241 0.000 1.037 109 T CA 1.716 63.559 62.100 -0.428 0.000 1.144 109 T CB -1.195 67.478 68.868 -0.325 0.000 0.864 109 T HN 0.424 nan 8.240 nan 0.000 0.444 110 G N 1.003 109.722 108.800 -0.135 0.000 2.408 110 G HA2 -0.105 3.986 3.960 0.218 0.000 0.217 110 G HA3 -0.105 3.986 3.960 0.218 0.000 0.217 110 G C 1.531 176.398 174.900 -0.055 0.000 1.150 110 G CA 0.533 45.577 45.100 -0.094 0.000 0.776 110 G HN 0.476 nan 8.290 nan 0.000 0.542 111 L N 0.496 121.696 121.223 -0.038 0.000 2.056 111 L HA -0.032 4.439 4.340 0.218 0.000 0.207 111 L C 2.872 179.704 176.870 -0.063 0.000 1.078 111 L CA 0.925 55.767 54.840 0.004 0.000 0.749 111 L CB -0.144 41.941 42.059 0.043 0.000 0.901 111 L HN 0.096 nan 8.230 nan 0.000 0.433 112 V N 0.445 120.197 119.914 -0.270 0.000 2.343 112 V HA -0.274 3.977 4.120 0.218 0.000 0.247 112 V C 2.243 178.248 176.094 -0.148 0.000 1.051 112 V CA 1.975 63.995 62.300 -0.467 0.000 1.036 112 V CB -0.833 30.558 31.823 -0.721 0.000 0.654 112 V HN 0.526 nan 8.190 nan 0.000 0.451 113 N N -0.099 118.531 118.700 -0.117 0.000 2.216 113 N HA -0.105 4.766 4.740 0.218 0.000 0.183 113 N C 1.916 177.446 175.510 0.033 0.000 1.017 113 N CA 1.726 54.753 53.050 -0.039 0.000 0.861 113 N CB -0.470 37.985 38.487 -0.054 0.000 0.986 113 N HN 0.458 nan 8.380 nan 0.000 0.428 114 T N 0.204 114.798 114.554 0.066 0.000 2.746 114 T HA -0.079 4.401 4.350 0.218 0.000 0.267 114 T C 1.891 176.637 174.700 0.076 0.000 1.039 114 T CA 1.518 63.681 62.100 0.106 0.000 1.142 114 T CB -0.534 68.429 68.868 0.158 0.000 0.866 114 T HN 0.266 nan 8.240 nan 0.000 0.444 115 T N 2.000 116.623 114.554 0.115 0.000 2.684 115 T HA -0.138 4.342 4.350 0.218 0.000 0.267 115 T C 2.296 177.081 174.700 0.141 0.000 1.036 115 T CA 1.784 63.983 62.100 0.166 0.000 1.148 115 T CB -0.802 68.270 68.868 0.339 0.000 0.863 115 T HN 0.406 nan 8.240 nan 0.000 0.436 116 T N 1.960 116.592 114.554 0.129 0.000 2.720 116 T HA -0.068 4.413 4.350 0.218 0.000 0.268 116 T C 2.375 177.106 174.700 0.052 0.000 1.037 116 T CA 1.240 63.395 62.100 0.093 0.000 1.144 116 T CB -0.590 68.316 68.868 0.062 0.000 0.864 116 T HN 0.448 nan 8.240 nan 0.000 0.444 117 A N 0.997 123.846 122.820 0.049 0.000 1.877 117 A HA 0.006 4.457 4.320 0.218 0.000 0.216 117 A C 2.303 179.937 177.584 0.084 0.000 1.186 117 A CA 1.275 53.346 52.037 0.056 0.000 0.620 117 A CB -0.837 18.204 19.000 0.068 0.000 0.822 117 A HN 0.523 nan 8.150 nan 0.000 0.443 118 I N -0.349 120.238 120.570 0.029 0.000 2.614 118 I HA -0.152 4.149 4.170 0.218 0.000 0.258 118 I C 1.835 177.931 176.117 -0.036 0.000 1.189 118 I CA 0.544 61.803 61.300 -0.068 0.000 1.462 118 I CB 0.014 37.796 38.000 -0.362 0.000 1.092 118 I HN 0.212 nan 8.210 nan 0.000 0.442 119 L N 0.325 121.578 121.223 0.050 0.000 2.187 119 L HA -0.270 4.201 4.340 0.218 0.000 0.213 119 L C 1.803 178.666 176.870 -0.012 0.000 1.100 119 L CA 1.840 56.737 54.840 0.094 0.000 0.765 119 L CB -1.362 40.754 42.059 0.094 0.000 0.904 119 L HN 0.298 nan 8.230 nan 0.000 0.437 120 D N -0.642 119.673 120.400 -0.141 0.000 2.182 120 D HA -0.214 4.557 4.640 0.218 0.000 0.201 120 D C 1.809 177.739 176.300 -0.617 0.000 0.986 120 D CA 1.351 55.104 54.000 -0.411 0.000 0.847 120 D CB 0.009 40.437 40.800 -0.621 0.000 0.942 120 D HN 0.301 nan 8.370 nan 0.000 0.467 121 F N -2.330 117.430 119.950 -0.316 0.000 2.714 121 F HA 0.171 4.829 4.527 0.218 0.000 0.294 121 F C 1.294 177.035 175.800 -0.099 0.000 1.120 121 F CA -0.195 57.521 58.000 -0.473 0.000 1.398 121 F CB 0.238 38.441 39.000 -1.327 0.000 1.120 121 F HN 0.034 nan 8.300 nan 0.000 0.589 122 W N -0.222 121.080 121.300 0.003 0.000 2.904 122 W HA 0.207 4.997 4.660 0.216 0.000 0.265 122 W C 0.372 176.899 176.519 0.013 0.000 1.138 122 W CA -0.323 57.051 57.345 0.049 0.000 1.455 122 W CB -0.462 29.059 29.460 0.101 0.000 0.924 122 W HN -0.304 nan 8.180 nan 0.000 0.619 123 D N 2.132 122.654 120.400 0.203 0.000 2.520 123 D HA -0.087 4.684 4.640 0.218 0.000 0.243 123 D C 1.521 177.859 176.300 0.063 0.000 1.160 123 D CA 0.680 54.742 54.000 0.104 0.000 0.877 123 D CB 1.015 41.843 40.800 0.047 0.000 1.150 123 D HN 0.252 nan 8.370 nan 0.000 0.494 124 K N 3.872 124.299 120.400 0.045 0.000 2.283 124 K HA -0.116 4.335 4.320 0.218 0.000 0.202 124 K C 1.463 178.070 176.600 0.012 0.000 1.048 124 K CA 0.693 56.994 56.287 0.022 0.000 0.948 124 K CB 0.105 32.610 32.500 0.007 0.000 0.742 124 K HN 0.274 nan 8.250 nan 0.000 0.458 125 R N 0.980 121.485 120.500 0.009 0.000 2.189 125 R HA 0.001 4.472 4.340 0.218 0.000 0.223 125 R C 1.369 177.666 176.300 -0.006 0.000 1.092 125 R CA 1.216 57.317 56.100 0.001 0.000 0.989 125 R CB -0.021 30.279 30.300 -0.001 0.000 0.876 125 R HN 0.230 nan 8.270 nan 0.000 0.457 126 K N -0.637 119.758 120.400 -0.008 0.000 2.387 126 K HA 0.135 4.586 4.320 0.218 0.000 0.198 126 K C 0.640 177.233 176.600 -0.012 0.000 1.022 126 K CA 0.465 56.739 56.287 -0.021 0.000 1.128 126 K CB 1.170 33.643 32.500 -0.045 0.000 0.853 126 K HN 0.332 nan 8.250 nan 0.000 0.523 127 G N 0.992 109.793 108.800 0.002 0.000 2.175 127 G HA2 -0.236 3.855 3.960 0.218 0.000 0.244 127 G HA3 -0.236 3.855 3.960 0.218 0.000 0.244 127 G C 0.463 175.380 174.900 0.028 0.000 0.982 127 G CA -0.219 44.887 45.100 0.011 0.000 0.641 127 G HN 0.488 nan 8.290 nan 0.000 0.527 128 G N 0.174 108.998 108.800 0.040 0.000 2.651 128 G HA2 0.542 4.633 3.960 0.218 0.000 0.260 128 G HA3 0.542 4.633 3.960 0.218 0.000 0.260 128 G C -0.495 174.452 174.900 0.078 0.000 1.216 128 G CA -0.067 45.085 45.100 0.088 0.000 0.913 128 G HN 0.175 nan 8.290 nan 0.000 0.535 129 P HA 0.178 nan 4.420 nan 0.000 0.255 129 P C 1.009 178.255 177.300 -0.089 0.000 1.248 129 P CA 0.889 64.002 63.100 0.021 0.000 0.807 129 P CB 0.246 31.978 31.700 0.054 0.000 1.150 130 G N -0.611 108.125 108.800 -0.107 0.000 2.782 130 G HA2 0.200 4.291 3.960 0.218 0.000 0.228 130 G HA3 0.200 4.291 3.960 0.218 0.000 0.228 130 G C -0.194 174.224 174.900 -0.803 0.000 1.372 130 G CA -0.609 44.337 45.100 -0.256 0.000 0.862 130 G HN 0.635 nan 8.290 nan 0.000 0.547 131 G N -1.912 106.353 108.800 -0.892 0.000 2.428 131 G HA2 0.670 4.761 3.960 0.218 0.000 0.304 131 G HA3 0.670 4.761 3.960 0.218 0.000 0.304 131 G C -1.587 172.872 174.900 -0.736 0.000 1.303 131 G CA -0.193 43.987 45.100 -1.533 0.000 0.825 131 G HN 1.341 nan 8.290 nan 0.000 0.484 132 I N 0.426 120.664 120.570 -0.553 0.000 2.533 132 I HA 0.508 4.809 4.170 0.218 0.000 0.290 132 I C -0.756 175.405 176.117 0.073 0.000 1.056 132 I CA -0.602 60.629 61.300 -0.115 0.000 1.057 132 I CB 2.308 40.301 38.000 -0.011 0.000 1.240 132 I HN 0.259 nan 8.210 nan 0.000 0.423 133 I N 5.168 125.738 120.570 -0.000 0.000 2.418 133 I HA 0.575 4.876 4.170 0.218 0.000 0.287 133 I C -0.122 175.797 176.117 -0.330 0.000 1.008 133 I CA -0.610 60.684 61.300 -0.009 0.000 1.104 133 I CB 1.990 40.044 38.000 0.089 0.000 1.264 133 I HN 0.611 nan 8.210 nan 0.000 0.438 134 A N 6.094 128.728 122.820 -0.311 0.000 2.256 134 A HA 0.569 5.020 4.320 0.218 0.000 0.317 134 A C -0.680 176.841 177.584 -0.106 0.000 1.318 134 A CA -0.635 51.152 52.037 -0.416 0.000 0.894 134 A CB 0.172 19.104 19.000 -0.114 0.000 1.165 134 A HN 0.665 nan 8.150 nan 0.000 0.525 135 N N 2.183 120.836 118.700 -0.078 0.000 2.425 135 N HA 0.339 5.210 4.740 0.218 0.000 0.268 135 N C -0.577 174.949 175.510 0.026 0.000 0.991 135 N CA -0.202 52.861 53.050 0.022 0.000 0.931 135 N CB 1.434 39.953 38.487 0.054 0.000 1.130 135 N HN 0.596 nan 8.380 nan 0.000 0.493 136 I N 2.545 123.153 120.570 0.063 0.000 2.389 136 I HA 0.081 4.382 4.170 0.218 0.000 0.295 136 I C 0.834 176.963 176.117 0.019 0.000 1.117 136 I CA -0.320 61.004 61.300 0.039 0.000 1.317 136 I CB -0.115 37.974 38.000 0.147 0.000 1.431 136 I HN 0.424 nan 8.210 nan 0.000 0.521 137 C N 3.362 122.647 119.300 -0.025 0.000 3.170 137 C HA 0.608 5.199 4.460 0.218 0.000 0.098 137 C C 0.857 175.781 174.990 -0.110 0.000 2.338 137 C CA -0.100 58.876 59.018 -0.069 0.000 1.525 137 C CB 0.861 28.559 27.740 -0.069 0.000 2.361 137 C HN 0.801 nan 8.230 nan 0.000 0.310 138 S N -1.316 114.268 115.700 -0.194 0.000 2.678 138 S HA 0.196 4.797 4.470 0.218 0.000 0.290 138 S C 0.095 174.414 174.600 -0.468 0.000 1.047 138 S CA 0.098 58.172 58.200 -0.209 0.000 0.851 138 S CB 0.519 63.639 63.200 -0.133 0.000 1.058 138 S HN 1.147 nan 8.310 nan 0.000 0.451 139 V N 1.824 121.490 119.914 -0.413 0.000 2.720 139 V HA -0.003 4.247 4.120 0.218 0.000 0.256 139 V C 2.393 178.250 176.094 -0.395 0.000 1.082 139 V CA 2.468 64.405 62.300 -0.605 0.000 1.101 139 V CB -2.087 29.652 31.823 -0.141 0.000 0.693 139 V HN 1.191 nan 8.190 nan 0.000 0.479 140 T N -1.657 112.784 114.554 -0.189 0.000 3.051 140 T HA 0.033 4.514 4.350 0.218 0.000 0.269 140 T C 1.779 176.419 174.700 -0.100 0.000 1.127 140 T CA 1.279 63.340 62.100 -0.065 0.000 1.107 140 T CB -0.657 68.244 68.868 0.055 0.000 0.898 140 T HN 0.660 nan 8.240 nan 0.000 0.517 141 G N -0.381 108.286 108.800 -0.222 0.000 2.744 141 G HA2 0.200 4.291 3.960 0.218 0.000 0.211 141 G HA3 0.200 4.291 3.960 0.218 0.000 0.211 141 G C 0.834 175.822 174.900 0.146 0.000 1.143 141 G CA 0.003 45.042 45.100 -0.103 0.000 0.788 141 G HN 0.510 nan 8.290 nan 0.000 0.534 142 F N 0.714 120.736 119.950 0.119 0.000 2.243 142 F HA 0.285 4.942 4.527 0.217 0.000 0.287 142 F C 0.535 176.372 175.800 0.061 0.000 1.067 142 F CA -0.548 57.529 58.000 0.129 0.000 1.304 142 F CB -0.550 38.523 39.000 0.121 0.000 1.087 142 F HN -0.035 nan 8.300 nan 0.000 0.513 143 N N -0.726 118.109 118.700 0.225 0.000 2.500 143 N HA 0.537 5.407 4.740 0.218 0.000 0.291 143 N C -0.886 174.685 175.510 0.100 0.000 1.092 143 N CA -0.257 52.876 53.050 0.138 0.000 0.890 143 N CB 1.897 40.464 38.487 0.134 0.000 1.466 143 N HN 0.132 nan 8.380 nan 0.000 0.507 144 A N 1.816 124.691 122.820 0.092 0.000 2.466 144 A HA 0.298 4.749 4.320 0.218 0.000 0.238 144 A C 0.189 177.847 177.584 0.123 0.000 1.074 144 A CA -0.084 52.009 52.037 0.094 0.000 0.774 144 A CB -0.036 19.021 19.000 0.095 0.000 1.015 144 A HN 0.740 nan 8.150 nan 0.000 0.498 145 I N 3.361 123.995 120.570 0.107 0.000 2.329 145 I HA 0.049 4.349 4.170 0.218 0.000 0.295 145 I C 1.522 177.669 176.117 0.050 0.000 1.109 145 I CA -0.133 61.207 61.300 0.068 0.000 1.297 145 I CB 0.263 38.299 38.000 0.060 0.000 1.433 145 I HN 0.890 nan 8.210 nan 0.000 0.509 146 H N 4.716 123.829 119.070 0.071 0.000 2.546 146 H HA -0.066 4.620 4.556 0.218 0.000 0.277 146 H C 0.960 176.346 175.328 0.096 0.000 1.004 146 H CA 0.591 56.676 56.048 0.061 0.000 1.231 146 H CB -0.057 29.733 29.762 0.046 0.000 1.382 146 H HN 0.587 nan 8.280 nan 0.000 0.580 147 Q N 1.257 120.921 119.800 -0.227 0.000 2.432 147 Q HA 0.070 4.540 4.340 0.218 0.000 0.205 147 Q C 0.976 177.054 176.000 0.130 0.000 0.945 147 Q CA 0.734 56.523 55.803 -0.023 0.000 0.924 147 Q CB 0.728 29.408 28.738 -0.097 0.000 1.016 147 Q HN 0.468 nan 8.270 nan 0.000 0.503 148 V N -2.474 117.515 119.914 0.125 0.000 2.271 148 V HA 0.328 4.579 4.120 0.218 0.000 0.259 148 V C -2.205 173.964 176.094 0.125 0.000 1.030 148 V CA -1.621 60.782 62.300 0.172 0.000 0.957 148 V CB 0.614 32.532 31.823 0.157 0.000 1.186 148 V HN -0.038 nan 8.190 nan 0.000 0.471 149 P HA -0.070 nan 4.420 nan 0.000 0.219 149 P C 1.517 178.753 177.300 -0.106 0.000 1.150 149 P CA 1.149 64.199 63.100 -0.083 0.000 0.814 149 P CB 0.595 32.127 31.700 -0.280 0.000 0.787 150 V N -0.753 119.106 119.914 -0.093 0.000 2.346 150 V HA -0.226 4.025 4.120 0.218 0.000 0.244 150 V C 2.666 178.770 176.094 0.017 0.000 1.037 150 V CA 1.497 63.764 62.300 -0.057 0.000 1.029 150 V CB -1.660 30.158 31.823 -0.007 0.000 0.663 150 V HN -0.052 nan 8.190 nan 0.000 0.454 151 Y N 1.790 122.072 120.300 -0.030 0.000 2.069 151 Y HA -0.329 4.353 4.550 0.220 0.000 0.278 151 Y C 2.777 178.642 175.900 -0.058 0.000 1.175 151 Y CA 2.251 60.327 58.100 -0.040 0.000 1.134 151 Y CB -0.463 37.964 38.460 -0.055 0.000 0.965 151 Y HN 0.205 nan 8.280 nan 0.000 0.498 152 S N 0.299 116.026 115.700 0.045 0.000 2.368 152 S HA -0.191 4.409 4.470 0.218 0.000 0.225 152 S C 2.259 176.773 174.600 -0.142 0.000 1.030 152 S CA 1.000 59.169 58.200 -0.053 0.000 0.999 152 S CB -0.876 62.358 63.200 0.056 0.000 0.844 152 S HN 0.661 nan 8.310 nan 0.000 0.459 153 A N 1.932 124.681 122.820 -0.117 0.000 1.908 153 A HA -0.140 4.311 4.320 0.218 0.000 0.218 153 A C 2.375 179.834 177.584 -0.209 0.000 1.181 153 A CA 2.092 54.047 52.037 -0.137 0.000 0.627 153 A CB -1.034 17.898 19.000 -0.114 0.000 0.818 153 A HN 0.637 nan 8.150 nan 0.000 0.445 154 S N -0.534 115.035 115.700 -0.219 0.000 2.399 154 S HA -0.142 4.459 4.470 0.218 0.000 0.231 154 S C 1.815 176.213 174.600 -0.337 0.000 1.022 154 S CA 1.357 59.406 58.200 -0.252 0.000 0.983 154 S CB -0.200 62.908 63.200 -0.154 0.000 0.803 154 S HN 0.451 nan 8.310 nan 0.000 0.480 155 K N 1.816 121.995 120.400 -0.368 0.000 2.116 155 K HA 0.291 4.742 4.320 0.218 0.000 0.203 155 K C 2.509 178.974 176.600 -0.226 0.000 1.052 155 K CA 1.119 57.213 56.287 -0.322 0.000 0.952 155 K CB -1.131 31.133 32.500 -0.393 0.000 0.729 155 K HN 0.488 nan 8.250 nan 0.000 0.446 156 A N 1.766 124.476 122.820 -0.184 0.000 1.940 156 A HA -0.134 4.317 4.320 0.218 0.000 0.219 156 A C 2.427 179.912 177.584 -0.164 0.000 1.176 156 A CA 2.131 54.115 52.037 -0.089 0.000 0.631 156 A CB -0.620 18.352 19.000 -0.047 0.000 0.814 156 A HN 0.286 nan 8.150 nan 0.000 0.446 157 A N -0.075 122.526 122.820 -0.365 0.000 1.865 157 A HA -0.079 4.372 4.320 0.218 0.000 0.217 157 A C 2.313 179.647 177.584 -0.416 0.000 1.191 157 A CA 2.588 54.234 52.037 -0.651 0.000 0.623 157 A CB -1.280 16.741 19.000 -1.631 0.000 0.826 157 A HN 1.162 nan 8.150 nan 0.000 0.444 158 V N -2.777 116.957 119.914 -0.300 0.000 2.719 158 V HA -0.072 4.179 4.120 0.218 0.000 0.252 158 V C 2.147 178.240 176.094 -0.003 0.000 1.065 158 V CA 1.498 63.769 62.300 -0.049 0.000 1.086 158 V CB -1.054 30.764 31.823 -0.008 0.000 0.700 158 V HN 0.186 nan 8.190 nan 0.000 0.467 159 V N 0.986 120.863 119.914 -0.060 0.000 2.287 159 V HA -0.271 3.979 4.120 0.218 0.000 0.248 159 V C 2.942 178.946 176.094 -0.150 0.000 1.053 159 V CA 2.674 64.932 62.300 -0.070 0.000 1.027 159 V CB -0.882 30.946 31.823 0.009 0.000 0.646 159 V HN 0.708 nan 8.190 nan 0.000 0.447 160 S N -0.565 115.071 115.700 -0.107 0.000 2.351 160 S HA -0.257 4.344 4.470 0.218 0.000 0.220 160 S C 1.964 176.555 174.600 -0.015 0.000 1.035 160 S CA 2.110 60.257 58.200 -0.089 0.000 1.031 160 S CB -0.536 62.664 63.200 0.000 0.000 0.928 160 S HN 0.529 nan 8.310 nan 0.000 0.433 161 F N 2.246 122.153 119.950 -0.071 0.000 2.120 161 F HA -0.117 4.539 4.527 0.215 0.000 0.300 161 F C 2.421 178.201 175.800 -0.032 0.000 1.095 161 F CA 2.224 60.222 58.000 -0.003 0.000 1.249 161 F CB -1.040 38.006 39.000 0.077 0.000 0.995 161 F HN 0.239 nan 8.300 nan 0.000 0.480 162 T N -0.000 114.535 114.554 -0.031 0.000 2.777 162 T HA -0.191 4.290 4.350 0.218 0.000 0.266 162 T C 1.702 176.284 174.700 -0.197 0.000 1.040 162 T CA 1.710 63.733 62.100 -0.128 0.000 1.141 162 T CB -0.611 68.233 68.868 -0.041 0.000 0.868 162 T HN 0.402 nan 8.240 nan 0.000 0.444 163 N N 0.766 119.329 118.700 -0.228 0.000 2.061 163 N HA -0.111 4.760 4.740 0.218 0.000 0.193 163 N C 2.069 177.453 175.510 -0.211 0.000 1.030 163 N CA 1.398 54.286 53.050 -0.269 0.000 0.856 163 N CB -0.106 38.128 38.487 -0.422 0.000 1.023 163 N HN 0.215 nan 8.380 nan 0.000 0.424 164 S N 0.805 116.380 115.700 -0.208 0.000 2.387 164 S HA 0.021 4.622 4.470 0.218 0.000 0.226 164 S C 1.988 176.450 174.600 -0.229 0.000 1.026 164 S CA 0.550 58.641 58.200 -0.182 0.000 0.972 164 S CB -0.177 62.935 63.200 -0.146 0.000 0.814 164 S HN 0.230 nan 8.310 nan 0.000 0.477 165 L N 1.271 122.282 121.223 -0.353 0.000 2.012 165 L HA -0.207 4.264 4.340 0.218 0.000 0.210 165 L C 2.826 179.598 176.870 -0.163 0.000 1.073 165 L CA 1.369 56.028 54.840 -0.302 0.000 0.748 165 L CB -0.773 41.075 42.059 -0.352 0.000 0.891 165 L HN 0.341 nan 8.230 nan 0.000 0.431 166 A N 0.029 122.764 122.820 -0.142 0.000 1.908 166 A HA -0.230 4.220 4.320 0.218 0.000 0.218 166 A C 2.274 179.811 177.584 -0.078 0.000 1.181 166 A CA 1.758 53.742 52.037 -0.087 0.000 0.627 166 A CB -0.360 18.593 19.000 -0.078 0.000 0.818 166 A HN 0.355 nan 8.150 nan 0.000 0.445 167 K N -0.572 119.774 120.400 -0.091 0.000 2.288 167 K HA 0.124 4.574 4.320 0.218 0.000 0.201 167 K C 1.320 177.885 176.600 -0.058 0.000 1.048 167 K CA 0.671 56.916 56.287 -0.070 0.000 0.956 167 K CB -0.187 32.271 32.500 -0.070 0.000 0.746 167 K HN 0.463 nan 8.250 nan 0.000 0.461 168 L N 0.172 121.355 121.223 -0.067 0.000 2.558 168 L HA 0.060 4.531 4.340 0.218 0.000 0.225 168 L C 2.242 179.090 176.870 -0.038 0.000 1.128 168 L CA -0.092 54.717 54.840 -0.051 0.000 0.868 168 L CB -0.295 41.728 42.059 -0.060 0.000 1.006 168 L HN 0.116 nan 8.230 nan 0.000 0.454 169 A N 1.269 124.064 122.820 -0.041 0.000 1.948 169 A HA -0.147 4.304 4.320 0.218 0.000 0.220 169 A C -0.154 177.415 177.584 -0.025 0.000 1.177 169 A CA 1.631 53.650 52.037 -0.031 0.000 0.636 169 A CB -1.560 17.421 19.000 -0.031 0.000 0.815 169 A HN 0.272 nan 8.150 nan 0.000 0.449 170 P HA -0.088 nan 4.420 nan 0.000 0.220 170 P C 1.214 178.505 177.300 -0.015 0.000 1.148 170 P CA 0.871 63.960 63.100 -0.019 0.000 0.803 170 P CB -0.049 31.640 31.700 -0.019 0.000 0.782 171 I N -1.426 119.137 120.570 -0.013 0.000 2.494 171 I HA -0.098 4.203 4.170 0.218 0.000 0.250 171 I C 2.089 178.205 176.117 -0.001 0.000 1.112 171 I CA 1.808 63.104 61.300 -0.007 0.000 1.438 171 I CB -0.788 37.209 38.000 -0.006 0.000 1.111 171 I HN 0.053 nan 8.210 nan 0.000 0.431 172 T N -2.686 111.868 114.554 0.001 0.000 3.037 172 T HA 0.250 4.731 4.350 0.218 0.000 0.252 172 T C 1.662 176.371 174.700 0.016 0.000 1.073 172 T CA 0.579 62.689 62.100 0.017 0.000 1.091 172 T CB 0.552 69.438 68.868 0.031 0.000 0.935 172 T HN 0.451 nan 8.240 nan 0.000 0.488 173 G N 0.903 109.698 108.800 -0.008 0.000 2.148 173 G HA2 -0.211 3.879 3.960 0.218 0.000 0.254 173 G HA3 -0.211 3.879 3.960 0.218 0.000 0.254 173 G C 0.025 174.886 174.900 -0.064 0.000 0.981 173 G CA 0.109 45.189 45.100 -0.034 0.000 0.670 173 G HN 0.773 nan 8.290 nan 0.000 0.528 174 V N 2.189 122.086 119.914 -0.027 0.000 2.347 174 V HA 0.636 4.887 4.120 0.218 0.000 0.280 174 V C 0.924 176.999 176.094 -0.031 0.000 1.021 174 V CA -0.010 62.270 62.300 -0.034 0.000 0.847 174 V CB 1.266 33.154 31.823 0.108 0.000 0.990 174 V HN 0.647 nan 8.190 nan 0.000 0.444 175 T N 2.363 116.887 114.554 -0.049 0.000 2.874 175 T HA 0.875 5.356 4.350 0.218 0.000 0.281 175 T C -0.145 174.546 174.700 -0.016 0.000 0.994 175 T CA -0.211 61.880 62.100 -0.014 0.000 1.015 175 T CB 1.985 70.865 68.868 0.019 0.000 1.028 175 T HN 1.198 nan 8.240 nan 0.000 0.523 176 A N 1.169 123.987 122.820 -0.004 0.000 2.604 176 A HA 0.758 5.209 4.320 0.218 0.000 0.295 176 A C -1.659 175.931 177.584 0.011 0.000 1.067 176 A CA -1.249 50.731 52.037 -0.093 0.000 0.683 176 A CB 1.129 20.065 19.000 -0.106 0.000 1.281 176 A HN 1.323 nan 8.150 nan 0.000 0.407 177 Y N -1.004 119.322 120.300 0.042 0.000 2.609 177 Y HA 0.782 5.462 4.550 0.218 0.000 0.336 177 Y C -0.152 175.793 175.900 0.075 0.000 1.129 177 Y CA -0.747 57.379 58.100 0.044 0.000 1.040 177 Y CB 0.973 39.510 38.460 0.129 0.000 1.310 177 Y HN 0.991 nan 8.280 nan 0.000 0.460 178 S N 2.507 118.351 115.700 0.241 0.000 2.565 178 S HA 0.760 5.361 4.470 0.218 0.000 0.290 178 S C -0.958 173.810 174.600 0.281 0.000 1.150 178 S CA -0.681 57.620 58.200 0.168 0.000 1.058 178 S CB 1.306 64.555 63.200 0.081 0.000 1.032 178 S HN 0.589 nan 8.310 nan 0.000 0.510 179 I N 3.043 123.678 120.570 0.107 0.000 2.355 179 I HA 0.353 4.654 4.170 0.218 0.000 0.288 179 I C -0.515 175.569 176.117 -0.056 0.000 0.999 179 I CA -0.529 60.744 61.300 -0.045 0.000 1.163 179 I CB 0.957 38.632 38.000 -0.542 0.000 1.316 179 I HN 0.732 nan 8.210 nan 0.000 0.454 180 N N 8.183 126.899 118.700 0.026 0.000 2.776 180 N HA 0.322 5.193 4.740 0.218 0.000 0.245 180 N C -2.709 172.797 175.510 -0.007 0.000 1.121 180 N CA -1.239 51.794 53.050 -0.028 0.000 0.852 180 N CB 1.921 40.389 38.487 -0.032 0.000 1.142 180 N HN 0.188 nan 8.380 nan 0.000 0.514 181 P HA 0.074 nan 4.420 nan 0.000 0.268 181 P C 0.715 178.027 177.300 0.021 0.000 1.205 181 P CA 0.020 63.133 63.100 0.021 0.000 0.771 181 P CB 0.866 32.591 31.700 0.042 0.000 0.858 182 G N 2.496 111.326 108.800 0.049 0.000 2.508 182 G HA2 0.329 4.420 3.960 0.218 0.000 0.278 182 G HA3 0.329 4.420 3.960 0.218 0.000 0.278 182 G C -0.320 174.611 174.900 0.052 0.000 1.389 182 G CA -0.575 44.555 45.100 0.051 0.000 1.050 182 G HN 0.382 nan 8.290 nan 0.000 0.522 183 I N 0.860 121.464 120.570 0.057 0.000 2.598 183 I HA 0.186 4.487 4.170 0.218 0.000 0.284 183 I C 0.247 176.401 176.117 0.062 0.000 1.140 183 I CA 0.508 61.842 61.300 0.056 0.000 1.420 183 I CB -0.167 37.873 38.000 0.068 0.000 1.387 183 I HN 0.089 nan 8.210 nan 0.000 0.553 184 T N 7.098 121.688 114.554 0.059 0.000 2.879 184 T HA 0.354 4.835 4.350 0.218 0.000 0.290 184 T C 0.298 175.038 174.700 0.066 0.000 0.993 184 T CA -0.790 61.350 62.100 0.066 0.000 0.975 184 T CB 1.356 70.269 68.868 0.075 0.000 0.981 184 T HN 0.379 nan 8.240 nan 0.000 0.439 185 R N 2.871 123.411 120.500 0.068 0.000 2.459 185 R HA 0.352 4.823 4.340 0.218 0.000 0.301 185 R C 0.805 177.148 176.300 0.072 0.000 1.286 185 R CA -0.153 55.991 56.100 0.073 0.000 1.046 185 R CB -0.187 30.154 30.300 0.069 0.000 1.071 185 R HN 0.769 nan 8.270 nan 0.000 0.512 186 T N -1.458 113.141 114.554 0.075 0.000 2.831 186 T HA 0.395 4.876 4.350 0.218 0.000 0.287 186 T C -2.116 172.632 174.700 0.081 0.000 1.070 186 T CA -1.918 60.223 62.100 0.068 0.000 1.010 186 T CB 2.011 70.915 68.868 0.061 0.000 1.264 186 T HN 0.015 nan 8.240 nan 0.000 0.532 187 P HA 0.105 nan 4.420 nan 0.000 0.226 187 P C 1.597 178.946 177.300 0.083 0.000 1.153 187 P CA 0.081 63.226 63.100 0.074 0.000 0.777 187 P CB -0.053 31.669 31.700 0.037 0.000 0.794 188 L N 0.403 121.651 121.223 0.043 0.000 2.042 188 L HA -0.131 4.340 4.340 0.218 0.000 0.210 188 L C 1.717 178.570 176.870 -0.027 0.000 1.076 188 L CA 1.836 56.665 54.840 -0.018 0.000 0.749 188 L CB -0.651 41.372 42.059 -0.060 0.000 0.893 188 L HN -0.058 nan 8.230 nan 0.000 0.432 189 V N -4.978 114.967 119.914 0.051 0.000 3.483 189 V HA 0.064 4.314 4.120 0.218 0.000 0.301 189 V C 2.173 178.443 176.094 0.292 0.000 1.389 189 V CA 0.353 62.748 62.300 0.157 0.000 1.101 189 V CB -0.775 31.099 31.823 0.085 0.000 0.971 189 V HN 0.499 nan 8.190 nan 0.000 0.434 190 H N 2.206 121.372 119.070 0.159 0.000 2.333 190 H HA 0.112 4.799 4.556 0.218 0.000 0.302 190 H C 0.043 175.419 175.328 0.080 0.000 1.075 190 H CA 1.966 58.074 56.048 0.101 0.000 1.348 190 H CB 0.580 30.376 29.762 0.057 0.000 1.393 190 H HN 0.544 nan 8.280 nan 0.000 0.509 191 T N 1.417 116.119 114.554 0.245 0.000 2.916 191 T HA 0.449 4.930 4.350 0.218 0.000 0.298 191 T C -1.236 173.576 174.700 0.186 0.000 1.031 191 T CA -0.571 61.586 62.100 0.094 0.000 0.993 191 T CB 1.704 70.645 68.868 0.122 0.000 1.045 191 T HN 0.306 nan 8.240 nan 0.000 0.454 192 F N -0.350 119.560 119.950 -0.068 0.000 2.713 192 F HA 0.657 5.316 4.527 0.218 0.000 0.311 192 F C -1.337 174.380 175.800 -0.139 0.000 1.141 192 F CA -1.339 56.599 58.000 -0.102 0.000 0.939 192 F CB 1.030 39.959 39.000 -0.119 0.000 1.325 192 F HN 0.205 nan 8.300 nan 0.000 0.453 193 N N 1.537 120.247 118.700 0.017 0.000 2.455 193 N HA 0.379 5.250 4.740 0.218 0.000 0.280 193 N C -0.667 174.831 175.510 -0.019 0.000 1.055 193 N CA -0.313 52.584 53.050 -0.255 0.000 0.961 193 N CB 1.825 39.846 38.487 -0.777 0.000 1.121 193 N HN 0.842 nan 8.380 nan 0.000 0.476 194 S N 0.943 116.649 115.700 0.009 0.000 2.632 194 S HA 0.305 4.905 4.470 0.218 0.000 0.271 194 S C -0.225 174.554 174.600 0.298 0.000 1.260 194 S CA -0.908 57.389 58.200 0.162 0.000 1.010 194 S CB 0.898 64.157 63.200 0.098 0.000 0.965 194 S HN 0.598 nan 8.310 nan 0.000 0.534 195 W N 3.879 125.262 121.300 0.138 0.000 2.381 195 W HA 0.340 5.133 4.660 0.221 0.000 0.321 195 W C 0.334 176.929 176.519 0.128 0.000 1.407 195 W CA -0.548 56.889 57.345 0.153 0.000 1.274 195 W CB -0.700 28.830 29.460 0.116 0.000 1.310 195 W HN 0.757 nan 8.180 nan 0.000 0.551 196 L N 6.523 127.580 121.223 -0.277 0.000 4.001 196 L HA -0.408 4.062 4.340 0.218 0.000 0.413 196 L C 0.495 177.275 176.870 -0.151 0.000 1.185 196 L CA 0.862 55.450 54.840 -0.420 0.000 0.963 196 L CB -1.646 39.914 42.059 -0.832 0.000 1.976 196 L HN 0.571 nan 8.230 nan 0.000 0.939 197 D N -1.459 118.969 120.400 0.046 0.000 2.701 197 D HA -0.191 4.580 4.640 0.218 0.000 0.235 197 D C 1.359 177.675 176.300 0.028 0.000 1.155 197 D CA 1.062 55.109 54.000 0.078 0.000 0.649 197 D CB -0.951 39.883 40.800 0.056 0.000 1.050 197 D HN 0.586 nan 8.370 nan 0.000 0.425 198 V N -2.310 117.634 119.914 0.051 0.000 2.594 198 V HA -0.091 4.160 4.120 0.218 0.000 0.253 198 V C 0.957 177.080 176.094 0.047 0.000 1.069 198 V CA 1.794 64.132 62.300 0.063 0.000 1.082 198 V CB -0.063 31.847 31.823 0.145 0.000 0.680 198 V HN 0.189 nan 8.190 nan 0.000 0.469 199 E N 0.277 120.495 120.200 0.030 0.000 2.642 199 E HA 0.403 4.884 4.350 0.218 0.000 0.284 199 E C -2.331 174.234 176.600 -0.059 0.000 1.039 199 E CA -2.113 54.279 56.400 -0.014 0.000 0.777 199 E CB 1.666 31.349 29.700 -0.029 0.000 1.473 199 E HN 0.192 nan 8.360 nan 0.000 0.388 200 P HA -0.009 nan 4.420 nan 0.000 0.221 200 P C 0.250 177.465 177.300 -0.140 0.000 1.150 200 P CA 0.733 63.785 63.100 -0.079 0.000 0.800 200 P CB 0.278 31.953 31.700 -0.042 0.000 0.787 201 R N -0.655 119.768 120.500 -0.129 0.000 2.568 201 R HA 0.148 4.618 4.340 0.218 0.000 0.288 201 R C 1.600 177.776 176.300 -0.207 0.000 1.077 201 R CA -0.181 55.826 56.100 -0.156 0.000 1.102 201 R CB -0.522 29.719 30.300 -0.098 0.000 1.278 201 R HN 0.030 nan 8.270 nan 0.000 0.560 202 V N 0.823 120.565 119.914 -0.287 0.000 2.332 202 V HA -0.313 3.938 4.120 0.218 0.000 0.248 202 V C 2.119 177.956 176.094 -0.429 0.000 1.055 202 V CA 2.464 64.567 62.300 -0.328 0.000 1.038 202 V CB -0.185 31.430 31.823 -0.347 0.000 0.651 202 V HN 0.496 nan 8.190 nan 0.000 0.450 203 A N -0.618 121.780 122.820 -0.703 0.000 1.873 203 A HA -0.249 4.202 4.320 0.218 0.000 0.215 203 A C 2.268 179.725 177.584 -0.213 0.000 1.186 203 A CA 1.853 53.607 52.037 -0.472 0.000 0.616 203 A CB -0.722 17.986 19.000 -0.486 0.000 0.823 203 A HN 0.734 nan 8.150 nan 0.000 0.442 204 E N -0.016 120.053 120.200 -0.219 0.000 2.085 204 E HA -0.194 4.287 4.350 0.218 0.000 0.194 204 E C 1.930 178.479 176.600 -0.086 0.000 0.994 204 E CA 1.280 57.591 56.400 -0.148 0.000 0.801 204 E CB -0.230 29.390 29.700 -0.134 0.000 0.743 204 E HN 0.629 nan 8.360 nan 0.000 0.453 205 L N 0.343 121.527 121.223 -0.065 0.000 2.027 205 L HA -0.176 4.295 4.340 0.218 0.000 0.206 205 L C 2.720 179.650 176.870 0.100 0.000 1.074 205 L CA 0.541 55.387 54.840 0.009 0.000 0.745 205 L CB -0.382 41.685 42.059 0.014 0.000 0.898 205 L HN 0.253 nan 8.230 nan 0.000 0.433 206 L N -0.110 121.161 121.223 0.080 0.000 2.083 206 L HA -0.169 4.302 4.340 0.218 0.000 0.209 206 L C 1.928 178.892 176.870 0.157 0.000 1.083 206 L CA 1.715 56.646 54.840 0.152 0.000 0.752 206 L CB -0.263 41.886 42.059 0.149 0.000 0.899 206 L HN 0.156 nan 8.230 nan 0.000 0.433 207 L N -1.242 120.020 121.223 0.065 0.000 2.627 207 L HA 0.105 4.576 4.340 0.218 0.000 0.232 207 L C 1.363 178.219 176.870 -0.025 0.000 1.150 207 L CA -0.022 54.837 54.840 0.032 0.000 0.917 207 L CB -0.434 41.623 42.059 -0.003 0.000 1.104 207 L HN 0.099 nan 8.230 nan 0.000 0.445 208 S N -1.652 113.995 115.700 -0.087 0.000 2.634 208 S HA 0.166 4.767 4.470 0.218 0.000 0.221 208 S C 0.266 174.535 174.600 -0.552 0.000 0.952 208 S CA -0.081 57.949 58.200 -0.283 0.000 0.930 208 S CB -0.247 62.749 63.200 -0.340 0.000 0.780 208 S HN 0.378 nan 8.310 nan 0.000 0.498 209 H N 0.614 119.695 119.070 0.018 0.000 2.894 209 H HA 0.372 5.059 4.556 0.219 0.000 0.368 209 H C -2.868 172.477 175.328 0.029 0.000 1.181 209 H CA -2.182 53.881 56.048 0.025 0.000 1.146 209 H CB 0.473 30.254 29.762 0.031 0.000 1.839 209 H HN -0.059 nan 8.280 nan 0.000 0.557 210 P HA 0.011 nan 4.420 nan 0.000 0.264 210 P C -0.101 177.256 177.300 0.095 0.000 1.183 210 P CA 0.405 63.561 63.100 0.094 0.000 0.763 210 P CB 0.532 32.284 31.700 0.086 0.000 0.807 211 T N -0.655 113.943 114.554 0.074 0.000 2.804 211 T HA 0.648 5.129 4.350 0.218 0.000 0.290 211 T C -0.897 173.840 174.700 0.062 0.000 1.099 211 T CA -0.901 61.242 62.100 0.071 0.000 1.011 211 T CB 1.682 70.591 68.868 0.069 0.000 1.291 211 T HN 0.523 nan 8.240 nan 0.000 0.523 212 Q N -0.277 119.560 119.800 0.062 0.000 2.445 212 Q HA 0.674 5.145 4.340 0.218 0.000 0.281 212 Q C -0.556 175.479 176.000 0.058 0.000 1.101 212 Q CA -1.068 54.770 55.803 0.058 0.000 0.833 212 Q CB 1.557 30.331 28.738 0.061 0.000 1.416 212 Q HN 0.852 nan 8.270 nan 0.000 0.451 213 T N -1.452 113.134 114.554 0.054 0.000 2.882 213 T HA 0.167 4.648 4.350 0.218 0.000 0.287 213 T C 1.150 175.888 174.700 0.064 0.000 1.014 213 T CA -0.088 62.044 62.100 0.054 0.000 1.049 213 T CB 1.120 70.015 68.868 0.045 0.000 1.001 213 T HN 0.767 nan 8.240 nan 0.000 0.525 214 S N -0.085 115.655 115.700 0.066 0.000 2.447 214 S HA -0.150 4.451 4.470 0.218 0.000 0.233 214 S C 1.759 176.405 174.600 0.075 0.000 1.006 214 S CA 0.954 59.202 58.200 0.080 0.000 0.957 214 S CB -0.671 62.576 63.200 0.078 0.000 0.773 214 S HN 0.888 nan 8.310 nan 0.000 0.507 215 E N 1.489 121.722 120.200 0.056 0.000 2.051 215 E HA -0.220 4.260 4.350 0.218 0.000 0.192 215 E C 2.301 178.931 176.600 0.051 0.000 0.991 215 E CA 1.283 57.711 56.400 0.046 0.000 0.799 215 E CB -0.284 29.435 29.700 0.033 0.000 0.748 215 E HN 0.694 nan 8.360 nan 0.000 0.449 216 Q N -0.048 119.783 119.800 0.051 0.000 2.061 216 Q HA -0.214 4.257 4.340 0.218 0.000 0.204 216 Q C 2.504 178.544 176.000 0.067 0.000 0.984 216 Q CA 1.583 57.416 55.803 0.051 0.000 0.846 216 Q CB -0.409 28.358 28.738 0.048 0.000 0.902 216 Q HN 0.433 nan 8.270 nan 0.000 0.421 217 C N 0.176 119.528 119.300 0.088 0.000 2.413 217 C HA -0.117 4.474 4.460 0.218 0.000 0.276 217 C C 2.770 177.866 174.990 0.177 0.000 1.236 217 C CA 1.322 60.414 59.018 0.123 0.000 1.735 217 C CB -1.329 26.494 27.740 0.138 0.000 2.031 217 C HN 0.736 nan 8.230 nan 0.000 0.474 218 G N -0.944 107.951 108.800 0.159 0.000 2.440 218 G HA2 -0.235 3.856 3.960 0.218 0.000 0.218 218 G HA3 -0.235 3.856 3.960 0.218 0.000 0.218 218 G C 1.574 176.538 174.900 0.107 0.000 1.154 218 G CA 0.952 46.142 45.100 0.150 0.000 0.767 218 G HN 0.769 nan 8.290 nan 0.000 0.552 219 Q N 0.131 119.970 119.800 0.066 0.000 2.061 219 Q HA -0.116 4.355 4.340 0.218 0.000 0.204 219 Q C 2.496 178.513 176.000 0.030 0.000 0.984 219 Q CA 1.357 57.179 55.803 0.032 0.000 0.846 219 Q CB -0.167 28.583 28.738 0.019 0.000 0.902 219 Q HN 0.356 nan 8.270 nan 0.000 0.421 220 N N -0.087 118.638 118.700 0.041 0.000 2.331 220 N HA -0.108 4.763 4.740 0.218 0.000 0.180 220 N C 1.406 176.915 175.510 -0.001 0.000 1.019 220 N CA 0.659 53.703 53.050 -0.010 0.000 0.881 220 N CB -0.197 38.285 38.487 -0.009 0.000 0.972 220 N HN 0.149 nan 8.380 nan 0.000 0.435 221 F N 1.894 121.798 119.950 -0.076 0.000 2.102 221 F HA -0.081 4.577 4.527 0.219 0.000 0.298 221 F C 2.120 177.858 175.800 -0.104 0.000 1.105 221 F CA 0.705 58.662 58.000 -0.070 0.000 1.239 221 F CB -0.564 38.446 39.000 0.016 0.000 0.991 221 F HN -0.232 nan 8.300 nan 0.000 0.474 222 V N 0.315 120.316 119.914 0.145 0.000 2.548 222 V HA -0.221 4.030 4.120 0.218 0.000 0.249 222 V C 2.458 178.528 176.094 -0.041 0.000 1.055 222 V CA 1.427 63.741 62.300 0.023 0.000 1.065 222 V CB -0.624 31.179 31.823 -0.032 0.000 0.681 222 V HN 0.115 nan 8.190 nan 0.000 0.462 223 K N 0.961 121.310 120.400 -0.086 0.000 2.103 223 K HA -0.082 4.369 4.320 0.218 0.000 0.207 223 K C 2.264 178.669 176.600 -0.324 0.000 1.048 223 K CA 1.662 57.846 56.287 -0.170 0.000 0.930 223 K CB -0.980 31.421 32.500 -0.166 0.000 0.716 223 K HN 0.480 nan 8.250 nan 0.000 0.444 224 A N 1.116 123.647 122.820 -0.481 0.000 1.930 224 A HA -0.091 4.359 4.320 0.218 0.000 0.217 224 A C 2.318 179.604 177.584 -0.497 0.000 1.175 224 A CA 1.135 52.632 52.037 -0.899 0.000 0.627 224 A CB -0.534 17.755 19.000 -1.186 0.000 0.815 224 A HN 0.207 nan 8.150 nan 0.000 0.443 225 I N -0.432 120.047 120.570 -0.151 0.000 2.226 225 I HA -0.265 4.036 4.170 0.218 0.000 0.245 225 I C 2.444 178.539 176.117 -0.036 0.000 1.100 225 I CA 1.642 62.958 61.300 0.025 0.000 1.374 225 I CB -0.399 37.690 38.000 0.149 0.000 1.057 225 I HN 0.424 nan 8.210 nan 0.000 0.413 226 E N 0.766 120.923 120.200 -0.071 0.000 2.150 226 E HA -0.168 4.313 4.350 0.218 0.000 0.193 226 E C 2.315 178.877 176.600 -0.064 0.000 0.985 226 E CA 1.041 57.408 56.400 -0.053 0.000 0.814 226 E CB -0.125 29.541 29.700 -0.056 0.000 0.752 226 E HN 0.509 nan 8.360 nan 0.000 0.466 227 A N 1.748 124.499 122.820 -0.115 0.000 1.933 227 A HA -0.214 4.237 4.320 0.218 0.000 0.218 227 A C 1.135 178.711 177.584 -0.014 0.000 1.175 227 A CA 1.134 53.143 52.037 -0.047 0.000 0.628 227 A CB -0.416 18.573 19.000 -0.020 0.000 0.814 227 A HN 0.377 nan 8.150 nan 0.000 0.444 228 N N -1.130 117.517 118.700 -0.088 0.000 2.714 228 N HA -0.145 4.726 4.740 0.218 0.000 0.253 228 N C -0.989 174.529 175.510 0.014 0.000 1.024 228 N CA 1.067 54.096 53.050 -0.036 0.000 0.726 228 N CB -1.506 37.007 38.487 0.043 0.000 0.908 228 N HN 0.642 nan 8.380 nan 0.000 0.542 229 K N 0.921 121.311 120.400 -0.017 0.000 2.292 229 K HA 0.217 4.668 4.320 0.218 0.000 0.270 229 K C -0.073 176.566 176.600 0.065 0.000 1.062 229 K CA -0.879 55.426 56.287 0.030 0.000 0.916 229 K CB 0.635 33.150 32.500 0.024 0.000 1.166 229 K HN 0.290 nan 8.250 nan 0.000 0.458 230 N N 1.576 120.327 118.700 0.085 0.000 2.411 230 N HA -0.015 4.856 4.740 0.218 0.000 0.261 230 N C 0.987 176.508 175.510 0.018 0.000 1.248 230 N CA 1.798 54.904 53.050 0.093 0.000 0.885 230 N CB 0.456 38.967 38.487 0.040 0.000 1.062 230 N HN 0.767 nan 8.380 nan 0.000 0.471 231 G N 1.417 110.231 108.800 0.024 0.000 2.179 231 G HA2 -0.213 3.878 3.960 0.218 0.000 0.260 231 G HA3 -0.213 3.878 3.960 0.218 0.000 0.260 231 G C 0.281 175.101 174.900 -0.133 0.000 0.977 231 G CA 0.330 45.392 45.100 -0.064 0.000 0.641 231 G HN 0.977 nan 8.290 nan 0.000 0.533 232 A N -0.200 122.514 122.820 -0.177 0.000 2.445 232 A HA 0.635 5.086 4.320 0.218 0.000 0.242 232 A C 0.479 177.831 177.584 -0.387 0.000 1.075 232 A CA 0.456 52.195 52.037 -0.497 0.000 0.777 232 A CB 0.228 18.613 19.000 -1.025 0.000 1.013 232 A HN 0.893 nan 8.150 nan 0.000 0.493 233 I N 1.781 122.086 120.570 -0.442 0.000 2.555 233 I HA 0.156 4.457 4.170 0.218 0.000 0.275 233 I C -1.095 174.964 176.117 -0.096 0.000 1.082 233 I CA 0.014 61.215 61.300 -0.164 0.000 1.167 233 I CB 0.524 38.468 38.000 -0.093 0.000 1.312 233 I HN 0.700 nan 8.210 nan 0.000 0.493 234 W N 5.574 126.936 121.300 0.102 0.000 2.322 234 W HA 0.349 5.142 4.660 0.221 0.000 0.307 234 W C 0.577 177.173 176.519 0.128 0.000 1.220 234 W CA -0.589 56.798 57.345 0.070 0.000 1.210 234 W CB 0.869 30.332 29.460 0.006 0.000 1.223 234 W HN 0.275 nan 8.180 nan 0.000 0.511 235 K N 3.477 124.113 120.400 0.394 0.000 2.211 235 K HA 0.427 4.878 4.320 0.218 0.000 0.275 235 K C -1.145 175.589 176.600 0.223 0.000 1.024 235 K CA -0.696 55.783 56.287 0.320 0.000 0.887 235 K CB 0.581 33.275 32.500 0.323 0.000 1.084 235 K HN 0.411 nan 8.250 nan 0.000 0.463 236 L N 4.506 125.819 121.223 0.150 0.000 2.435 236 L HA 0.312 4.783 4.340 0.218 0.000 0.253 236 L C -1.064 175.860 176.870 0.089 0.000 1.087 236 L CA -0.269 54.627 54.840 0.094 0.000 0.950 236 L CB 0.937 43.023 42.059 0.045 0.000 1.304 236 L HN 0.619 nan 8.230 nan 0.000 0.453 237 D N 1.811 122.269 120.400 0.097 0.000 2.780 237 D HA 0.548 5.319 4.640 0.218 0.000 0.242 237 D C 0.394 176.740 176.300 0.077 0.000 1.135 237 D CA -0.431 53.622 54.000 0.089 0.000 0.859 237 D CB 1.677 42.539 40.800 0.104 0.000 1.530 237 D HN 0.274 nan 8.370 nan 0.000 0.493 238 L N 3.215 124.480 121.223 0.070 0.000 3.678 238 L HA -0.264 4.207 4.340 0.218 0.000 0.425 238 L C 1.210 178.113 176.870 0.056 0.000 1.240 238 L CA 0.515 55.392 54.840 0.062 0.000 0.876 238 L CB -1.863 40.234 42.059 0.062 0.000 1.766 238 L HN 0.877 nan 8.230 nan 0.000 0.917 239 G N -1.394 107.439 108.800 0.056 0.000 2.179 239 G HA2 -0.314 3.777 3.960 0.218 0.000 0.260 239 G HA3 -0.314 3.777 3.960 0.218 0.000 0.260 239 G C 0.310 175.237 174.900 0.045 0.000 0.977 239 G CA 0.915 46.044 45.100 0.048 0.000 0.641 239 G HN 0.888 nan 8.290 nan 0.000 0.533 240 T N -1.951 112.635 114.554 0.053 0.000 2.948 240 T HA 0.765 5.246 4.350 0.218 0.000 0.285 240 T C -0.403 174.333 174.700 0.061 0.000 1.019 240 T CA -0.618 61.514 62.100 0.053 0.000 1.013 240 T CB 2.539 71.444 68.868 0.060 0.000 1.117 240 T HN 1.075 nan 8.240 nan 0.000 0.533 241 L N 1.041 122.298 121.223 0.057 0.000 2.325 241 L HA 0.680 5.151 4.340 0.218 0.000 0.281 241 L C -0.516 176.458 176.870 0.174 0.000 1.004 241 L CA -0.332 54.553 54.840 0.076 0.000 0.823 241 L CB 1.153 43.182 42.059 -0.050 0.000 1.236 241 L HN 0.975 nan 8.230 nan 0.000 0.415 242 E N 4.105 124.472 120.200 0.279 0.000 2.278 242 E HA 0.674 5.155 4.350 0.218 0.000 0.272 242 E C -1.504 175.275 176.600 0.298 0.000 0.890 242 E CA -0.882 55.674 56.400 0.260 0.000 0.770 242 E CB 1.839 31.631 29.700 0.152 0.000 1.212 242 E HN 0.819 nan 8.360 nan 0.000 0.415 243 A N 4.844 127.761 122.820 0.161 0.000 2.409 243 A HA 0.471 4.922 4.320 0.218 0.000 0.262 243 A C 0.157 177.680 177.584 -0.103 0.000 1.113 243 A CA -0.451 51.483 52.037 -0.172 0.000 0.790 243 A CB -0.200 18.535 19.000 -0.441 0.000 1.046 243 A HN 0.594 nan 8.150 nan 0.000 0.496 244 I N -0.741 119.756 120.570 -0.121 0.000 2.676 244 I HA 0.581 4.882 4.170 0.218 0.000 0.309 244 I C -0.120 175.929 176.117 -0.113 0.000 0.990 244 I CA -0.667 60.561 61.300 -0.121 0.000 1.168 244 I CB 1.336 39.220 38.000 -0.193 0.000 1.343 244 I HN 0.442 nan 8.210 nan 0.000 0.482 245 E N 4.682 124.825 120.200 -0.095 0.000 2.146 245 E HA 0.086 4.567 4.350 0.218 0.000 0.282 245 E C -1.381 175.203 176.600 -0.026 0.000 0.989 245 E CA -0.281 56.084 56.400 -0.057 0.000 0.799 245 E CB 1.321 30.976 29.700 -0.075 0.000 1.088 245 E HN 0.644 nan 8.360 nan 0.000 0.397 246 W N 3.617 124.806 121.300 -0.186 0.000 2.253 246 W HA 0.028 4.814 4.660 0.209 0.000 0.322 246 W C -0.351 176.068 176.519 -0.167 0.000 1.342 246 W CA -0.023 57.218 57.345 -0.174 0.000 1.218 246 W CB 0.901 30.282 29.460 -0.131 0.000 1.205 246 W HN 0.264 nan 8.180 nan 0.000 0.551 247 T N 7.159 121.261 114.554 -0.754 0.000 2.851 247 T HA 0.058 4.539 4.350 0.218 0.000 0.298 247 T C 0.270 174.632 174.700 -0.563 0.000 0.977 247 T CA -0.285 61.434 62.100 -0.636 0.000 1.126 247 T CB 0.560 68.958 68.868 -0.784 0.000 0.916 247 T HN 0.059 nan 8.240 nan 0.000 0.529 248 K N 3.775 123.959 120.400 -0.359 0.000 2.206 248 K HA 0.165 4.616 4.320 0.218 0.000 0.268 248 K C 0.642 177.129 176.600 -0.187 0.000 1.111 248 K CA -0.354 55.821 56.287 -0.186 0.000 0.955 248 K CB 0.348 32.792 32.500 -0.093 0.000 1.406 248 K HN 0.623 nan 8.250 nan 0.000 0.427 249 H N -0.482 118.596 119.070 0.013 0.000 2.520 249 H HA 0.044 4.728 4.556 0.214 0.000 0.279 249 H C -0.101 175.333 175.328 0.176 0.000 0.990 249 H CA 0.461 56.542 56.048 0.055 0.000 1.288 249 H CB 0.515 30.298 29.762 0.035 0.000 1.446 249 H HN 0.569 nan 8.280 nan 0.000 0.538 250 W N 0.658 122.004 121.300 0.076 0.000 3.146 250 W HA 0.368 5.047 4.660 0.032 0.000 0.319 250 W C -2.117 174.380 176.519 -0.037 0.000 1.258 250 W CA -0.717 56.638 57.345 0.017 0.000 1.189 250 W CB 1.526 31.000 29.460 0.024 0.000 1.412 250 W HN -0.276 nan 8.180 nan 0.000 0.567 251 D N 1.527 121.250 120.400 -1.128 0.000 2.936 251 D HA 0.156 4.927 4.640 0.218 0.000 0.238 251 D C 0.760 175.816 176.300 -2.073 0.000 1.248 251 D CA 0.148 53.414 54.000 -1.223 0.000 0.903 251 D CB 2.454 42.838 40.800 -0.693 0.000 1.544 251 D HN 0.411 nan 8.370 nan 0.000 0.543 252 S N 2.634 117.334 115.700 -1.666 0.000 2.453 252 S HA -0.138 4.463 4.470 0.218 0.000 0.231 252 S C 0.922 175.178 174.600 -0.572 0.000 1.005 252 S CA 0.984 58.540 58.200 -1.074 0.000 0.949 252 S CB -0.272 62.722 63.200 -0.344 0.000 0.774 252 S HN 0.716 nan 8.310 nan 0.000 0.510 253 H N 0.058 118.932 119.070 -0.326 0.000 3.642 253 H HA -0.141 4.536 4.556 0.202 0.000 0.185 253 H C 0.326 175.587 175.328 -0.111 0.000 0.992 253 H CA 1.414 57.352 56.048 -0.183 0.000 1.216 253 H CB -2.558 27.120 29.762 -0.139 0.000 1.055 253 H HN 0.801 nan 8.280 nan 0.000 0.351 254 I N 0.000 120.551 120.570 -0.031 0.000 2.984 254 I HA 0.000 4.301 4.170 0.218 0.000 0.288 254 I CA 0.000 61.297 61.300 -0.006 0.000 1.566 254 I CB 0.000 38.010 38.000 0.017 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494