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 2b0e_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKXXX DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.466 174.600 -0.223 0.000 1.055 2 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 3 L N 1.540 122.419 121.223 -0.573 0.000 1.994 3 L HA 0.185 4.518 4.340 -0.010 0.000 0.208 3 L C 2.646 179.377 176.870 -0.230 0.000 1.071 3 L CA 2.369 56.763 54.840 -0.743 0.000 0.745 3 L CB -0.855 40.843 42.059 -0.601 0.000 0.892 3 L HN 0.870 nan 8.230 nan 0.000 0.431 4 R N -0.307 120.106 120.500 -0.144 0.000 2.080 4 R HA -0.197 4.137 4.340 -0.010 0.000 0.236 4 R C 2.435 178.565 176.300 -0.284 0.000 1.137 4 R CA 2.178 58.060 56.100 -0.364 0.000 0.943 4 R CB -0.493 29.466 30.300 -0.568 0.000 0.846 4 R HN 0.740 nan 8.270 nan 0.000 0.431 5 S N 0.311 115.900 115.700 -0.185 0.000 2.368 5 S HA -0.144 4.320 4.470 -0.010 0.000 0.225 5 S C 1.545 176.098 174.600 -0.078 0.000 1.030 5 S CA 1.405 59.528 58.200 -0.128 0.000 0.999 5 S CB -0.388 62.763 63.200 -0.082 0.000 0.844 5 S HN 0.323 nan 8.310 nan 0.000 0.459 6 D N 1.499 121.879 120.400 -0.033 0.000 2.097 6 D HA -0.033 4.601 4.640 -0.010 0.000 0.195 6 D C 1.924 178.224 176.300 0.001 0.000 0.989 6 D CA 0.975 54.992 54.000 0.028 0.000 0.827 6 D CB -0.604 40.291 40.800 0.158 0.000 0.966 6 D HN 0.323 nan 8.370 nan 0.000 0.456 7 L N 1.018 122.222 121.223 -0.031 0.000 2.012 7 L HA -0.124 4.210 4.340 -0.010 0.000 0.210 7 L C 2.180 179.021 176.870 -0.048 0.000 1.073 7 L CA 1.425 56.245 54.840 -0.034 0.000 0.748 7 L CB -0.634 41.408 42.059 -0.028 0.000 0.891 7 L HN 0.048 nan 8.230 nan 0.000 0.431 8 I N -0.358 120.156 120.570 -0.093 0.000 2.226 8 I HA -0.296 3.868 4.170 -0.010 0.000 0.245 8 I C 2.032 178.141 176.117 -0.014 0.000 1.100 8 I CA 1.151 62.404 61.300 -0.079 0.000 1.374 8 I CB -0.644 37.277 38.000 -0.132 0.000 1.057 8 I HN 0.362 nan 8.210 nan 0.000 0.413 9 N N 1.250 119.938 118.700 -0.021 0.000 2.188 9 N HA -0.099 4.635 4.740 -0.010 0.000 0.184 9 N C 1.939 177.489 175.510 0.067 0.000 1.018 9 N CA 1.572 54.630 53.050 0.013 0.000 0.858 9 N CB -0.352 38.131 38.487 -0.006 0.000 0.989 9 N HN 0.363 nan 8.380 nan 0.000 0.426 10 A N 1.324 124.167 122.820 0.039 0.000 1.877 10 A HA -0.046 4.268 4.320 -0.010 0.000 0.216 10 A C 2.388 180.001 177.584 0.049 0.000 1.186 10 A CA 0.923 52.982 52.037 0.037 0.000 0.620 10 A CB -0.808 18.197 19.000 0.010 0.000 0.822 10 A HN 0.196 nan 8.150 nan 0.000 0.443 11 L N -2.187 119.062 121.223 0.043 0.000 2.012 11 L HA -0.220 4.113 4.340 -0.010 0.000 0.210 11 L C 2.622 179.563 176.870 0.117 0.000 1.073 11 L CA 2.023 56.898 54.840 0.059 0.000 0.748 11 L CB -0.735 41.330 42.059 0.010 0.000 0.891 11 L HN 0.600 nan 8.230 nan 0.000 0.431 12 Y N 1.099 121.401 120.300 0.004 0.000 2.128 12 Y HA -0.309 4.236 4.550 -0.009 0.000 0.284 12 Y C 2.310 178.234 175.900 0.040 0.000 1.154 12 Y CA 1.914 60.025 58.100 0.018 0.000 1.149 12 Y CB -0.126 38.336 38.460 0.003 0.000 0.976 12 Y HN 0.221 nan 8.280 nan 0.000 0.505 13 D N -0.100 120.425 120.400 0.208 0.000 2.144 13 D HA -0.163 4.471 4.640 -0.010 0.000 0.200 13 D C 2.020 178.345 176.300 0.041 0.000 0.978 13 D CA 1.530 55.597 54.000 0.111 0.000 0.833 13 D CB -0.268 40.605 40.800 0.122 0.000 0.961 13 D HN 0.451 nan 8.370 nan 0.000 0.470 14 E N 0.935 121.186 120.200 0.086 0.000 2.047 14 E HA -0.135 4.209 4.350 -0.010 0.000 0.191 14 E C 1.713 178.525 176.600 0.353 0.000 0.987 14 E CA 0.943 57.438 56.400 0.159 0.000 0.799 14 E CB -0.295 29.389 29.700 -0.027 0.000 0.752 14 E HN 0.172 nan 8.360 nan 0.000 0.449 15 N N -0.467 118.428 118.700 0.326 0.000 2.289 15 N HA -0.207 4.527 4.740 -0.010 0.000 0.184 15 N C 1.635 177.154 175.510 0.014 0.000 1.016 15 N CA 1.027 54.243 53.050 0.277 0.000 0.872 15 N CB 0.055 38.615 38.487 0.122 0.000 0.973 15 N HN 0.120 nan 8.380 nan 0.000 0.433 16 Q N 0.673 120.402 119.800 -0.119 0.000 2.096 16 Q HA 0.007 4.341 4.340 -0.010 0.000 0.197 16 Q C 2.287 178.207 176.000 -0.132 0.000 0.964 16 Q CA 2.129 57.819 55.803 -0.189 0.000 0.838 16 Q CB -0.337 28.243 28.738 -0.264 0.000 0.906 16 Q HN 0.431 nan 8.270 nan 0.000 0.444 17 K N -0.980 119.315 120.400 -0.175 0.000 2.167 17 K HA 0.019 4.332 4.320 -0.010 0.000 0.203 17 K C 0.005 176.275 176.600 -0.551 0.000 1.052 17 K CA 1.148 57.178 56.287 -0.427 0.000 0.956 17 K CB -0.152 31.946 32.500 -0.670 0.000 0.735 17 K HN 0.264 nan 8.250 nan 0.000 0.451 18 Y N 0.097 120.491 120.300 0.156 0.000 2.446 18 Y HA 0.462 5.004 4.550 -0.014 0.000 0.345 18 Y C -0.798 175.174 175.900 0.120 0.000 0.984 18 Y CA -2.109 56.100 58.100 0.181 0.000 1.058 18 Y CB 2.082 40.729 38.460 0.311 0.000 1.220 18 Y HN 0.050 nan 8.280 nan 0.000 0.455 19 D N 2.331 122.892 120.400 0.269 0.000 2.461 19 D HA 0.287 4.921 4.640 -0.010 0.000 0.240 19 D C -0.725 175.686 176.300 0.184 0.000 1.094 19 D CA -0.227 53.899 54.000 0.210 0.000 0.868 19 D CB 2.013 42.925 40.800 0.188 0.000 1.062 19 D HN 0.224 nan 8.370 nan 0.000 0.530 20 V N 2.069 122.056 119.914 0.122 0.000 2.599 20 V HA -0.028 4.086 4.120 -0.010 0.000 0.300 20 V C 1.609 177.762 176.094 0.098 0.000 1.034 20 V CA 0.010 62.358 62.300 0.079 0.000 1.115 20 V CB 0.802 32.612 31.823 -0.020 0.000 0.934 20 V HN 0.828 nan 8.190 nan 0.000 0.485 21 C N 1.733 121.045 119.300 0.021 0.000 3.757 21 C HA 0.762 5.215 4.460 -0.010 0.000 0.358 21 C C 0.741 175.688 174.990 -0.071 0.000 1.484 21 C CA 0.139 59.126 59.018 -0.052 0.000 1.862 21 C CB -0.551 27.132 27.740 -0.095 0.000 2.654 21 C HN 1.113 nan 8.230 nan 0.000 0.699 22 G N 1.170 109.951 108.800 -0.031 0.000 2.441 22 G HA2 0.519 4.472 3.960 -0.010 0.000 0.294 22 G HA3 0.519 4.472 3.960 -0.010 0.000 0.294 22 G C -1.570 173.348 174.900 0.031 0.000 1.393 22 G CA -0.294 44.803 45.100 -0.006 0.000 0.796 22 G HN 0.858 nan 8.290 nan 0.000 0.494 23 I N -1.231 119.388 120.570 0.081 0.000 2.392 23 I HA 0.828 4.992 4.170 -0.010 0.000 0.295 23 I C -0.626 175.587 176.117 0.160 0.000 0.985 23 I CA -1.034 60.320 61.300 0.090 0.000 1.221 23 I CB 1.931 39.964 38.000 0.055 0.000 1.366 23 I HN 0.511 nan 8.210 nan 0.000 0.467 24 I N 4.198 124.836 120.570 0.113 0.000 2.474 24 I HA 0.410 4.574 4.170 -0.010 0.000 0.294 24 I C 0.078 176.266 176.117 0.118 0.000 1.005 24 I CA -0.124 61.249 61.300 0.122 0.000 1.113 24 I CB 1.936 39.977 38.000 0.068 0.000 1.289 24 I HN 0.740 nan 8.210 nan 0.000 0.436 25 S N 4.757 120.551 115.700 0.156 0.000 2.652 25 S HA 0.385 4.849 4.470 -0.010 0.000 0.270 25 S C 1.077 175.721 174.600 0.073 0.000 1.243 25 S CA -0.075 58.200 58.200 0.125 0.000 0.999 25 S CB 1.729 65.041 63.200 0.186 0.000 0.973 25 S HN 0.783 nan 8.310 nan 0.000 0.544 26 A N 1.086 123.937 122.820 0.052 0.000 2.067 26 A HA -0.042 4.272 4.320 -0.010 0.000 0.219 26 A C 1.476 179.080 177.584 0.034 0.000 1.158 26 A CA 1.221 53.279 52.037 0.035 0.000 0.661 26 A CB -0.470 18.545 19.000 0.025 0.000 0.801 26 A HN 0.748 nan 8.150 nan 0.000 0.452 27 E N -1.232 118.994 120.200 0.043 0.000 2.502 27 E HA 0.303 4.647 4.350 -0.010 0.000 0.194 27 E C 1.258 177.877 176.600 0.032 0.000 1.062 27 E CA 0.706 57.127 56.400 0.035 0.000 0.867 27 E CB -0.173 29.551 29.700 0.040 0.000 0.888 27 E HN 0.711 nan 8.360 nan 0.000 0.510 28 G N 0.755 109.579 108.800 0.040 0.000 2.175 28 G HA2 -0.349 3.604 3.960 -0.010 0.000 0.244 28 G HA3 -0.349 3.604 3.960 -0.010 0.000 0.244 28 G C 0.341 175.256 174.900 0.024 0.000 0.982 28 G CA 0.215 45.333 45.100 0.031 0.000 0.641 28 G HN 0.264 nan 8.290 nan 0.000 0.527 29 K N 0.438 120.854 120.400 0.027 0.000 2.218 29 K HA 0.646 4.960 4.320 -0.010 0.000 0.276 29 K C -0.080 176.496 176.600 -0.039 0.000 1.022 29 K CA -0.483 55.775 56.287 -0.049 0.000 0.946 29 K CB 0.290 32.733 32.500 -0.095 0.000 1.000 29 K HN 0.253 nan 8.250 nan 0.000 0.468 30 I N 4.212 124.705 120.570 -0.127 0.000 2.465 30 I HA 0.226 4.389 4.170 -0.010 0.000 0.291 30 I C -1.179 174.864 176.117 -0.124 0.000 1.014 30 I CA -1.023 60.270 61.300 -0.012 0.000 1.093 30 I CB 1.242 39.276 38.000 0.056 0.000 1.267 30 I HN 0.485 nan 8.210 nan 0.000 0.431 31 Y N 6.749 127.097 120.300 0.081 0.000 2.331 31 Y HA 0.422 4.965 4.550 -0.013 0.000 0.338 31 Y C -2.125 173.812 175.900 0.062 0.000 0.992 31 Y CA -2.967 55.183 58.100 0.082 0.000 1.121 31 Y CB 0.602 39.083 38.460 0.035 0.000 1.184 31 Y HN 0.340 nan 8.280 nan 0.000 0.469 32 P HA 0.004 nan 4.420 nan 0.000 0.271 32 P C -0.745 176.582 177.300 0.045 0.000 1.233 32 P CA -0.207 62.940 63.100 0.078 0.000 0.789 32 P CB 1.196 32.958 31.700 0.103 0.000 0.951 33 L N 0.843 122.053 121.223 -0.021 0.000 2.357 33 L HA 0.478 4.812 4.340 -0.010 0.000 0.273 33 L C 1.289 178.121 176.870 -0.063 0.000 1.080 33 L CA 0.000 54.809 54.840 -0.051 0.000 0.803 33 L CB 0.259 42.268 42.059 -0.084 0.000 1.174 33 L HN 0.504 nan 8.230 nan 0.000 0.443 34 G N 0.772 109.528 108.800 -0.073 0.000 2.572 34 G HA2 0.452 4.405 3.960 -0.010 0.000 0.261 34 G HA3 0.452 4.405 3.960 -0.010 0.000 0.261 34 G C 0.253 175.088 174.900 -0.110 0.000 1.197 34 G CA 0.267 45.324 45.100 -0.073 0.000 0.870 34 G HN 0.856 nan 8.290 nan 0.000 0.548 35 S N -0.751 114.892 115.700 -0.093 0.000 2.574 35 S HA 0.367 4.831 4.470 -0.010 0.000 0.242 35 S C 0.489 175.033 174.600 -0.094 0.000 0.982 35 S CA 0.002 58.136 58.200 -0.108 0.000 0.977 35 S CB -0.238 62.927 63.200 -0.058 0.000 0.814 35 S HN 0.792 nan 8.310 nan 0.000 0.464 36 D N -0.987 119.358 120.400 -0.091 0.000 2.175 36 D HA 0.325 4.959 4.640 -0.010 0.000 0.248 36 D C 1.196 177.475 176.300 -0.036 0.000 1.047 36 D CA -0.123 53.850 54.000 -0.044 0.000 0.883 36 D CB 1.337 42.114 40.800 -0.038 0.000 1.180 36 D HN -0.086 nan 8.370 nan 0.000 0.438 37 T N 1.864 116.475 114.554 0.095 0.000 2.849 37 T HA -0.243 4.100 4.350 -0.010 0.000 0.270 37 T C 1.559 176.295 174.700 0.059 0.000 1.066 37 T CA 1.725 63.927 62.100 0.171 0.000 1.130 37 T CB -0.371 68.738 68.868 0.402 0.000 0.864 37 T HN 0.517 nan 8.240 nan 0.000 0.481 38 K N -0.020 120.396 120.400 0.027 0.000 2.057 38 K HA -0.055 4.258 4.320 -0.010 0.000 0.207 38 K C 2.157 178.725 176.600 -0.053 0.000 1.049 38 K CA 1.441 57.731 56.287 0.005 0.000 0.931 38 K CB -0.229 32.274 32.500 0.004 0.000 0.714 38 K HN 0.303 nan 8.250 nan 0.000 0.440 39 V N 1.752 121.609 119.914 -0.095 0.000 2.270 39 V HA -0.245 3.869 4.120 -0.010 0.000 0.245 39 V C 2.320 178.251 176.094 -0.272 0.000 1.043 39 V CA 1.574 63.782 62.300 -0.153 0.000 1.014 39 V CB -0.351 31.380 31.823 -0.153 0.000 0.645 39 V HN 0.320 nan 8.190 nan 0.000 0.447 40 L N -0.180 120.815 121.223 -0.380 0.000 2.131 40 L HA -0.149 4.185 4.340 -0.010 0.000 0.210 40 L C 2.613 179.057 176.870 -0.709 0.000 1.092 40 L CA 1.429 55.803 54.840 -0.775 0.000 0.759 40 L CB -0.666 40.855 42.059 -0.897 0.000 0.903 40 L HN 0.311 nan 8.230 nan 0.000 0.435 41 S N -0.615 114.959 115.700 -0.211 0.000 2.356 41 S HA -0.186 4.278 4.470 -0.010 0.000 0.223 41 S C 2.031 176.596 174.600 -0.058 0.000 1.032 41 S CA 1.925 60.125 58.200 -0.000 0.000 1.005 41 S CB -0.365 62.888 63.200 0.089 0.000 0.867 41 S HN 0.442 nan 8.310 nan 0.000 0.449 42 T N 3.055 117.548 114.554 -0.102 0.000 2.684 42 T HA -0.068 4.276 4.350 -0.010 0.000 0.267 42 T C 1.766 176.398 174.700 -0.112 0.000 1.036 42 T CA 1.163 63.217 62.100 -0.076 0.000 1.148 42 T CB -0.386 68.433 68.868 -0.081 0.000 0.863 42 T HN 0.173 nan 8.240 nan 0.000 0.436 43 I N 1.051 121.462 120.570 -0.264 0.000 2.076 43 I HA -0.112 4.051 4.170 -0.010 0.000 0.237 43 I C 2.223 178.230 176.117 -0.183 0.000 1.059 43 I CA 1.476 62.599 61.300 -0.296 0.000 1.317 43 I CB -1.635 36.030 38.000 -0.559 0.000 1.037 43 I HN 0.165 nan 8.210 nan 0.000 0.398 44 F N 1.531 121.320 119.950 -0.268 0.000 2.154 44 F HA -0.222 4.265 4.527 -0.066 0.000 0.301 44 F C 2.958 178.645 175.800 -0.190 0.000 1.087 44 F CA 1.499 59.210 58.000 -0.481 0.000 1.274 44 F CB -1.757 36.715 39.000 -0.880 0.000 1.009 44 F HN 0.293 nan 8.300 nan 0.000 0.485 45 E N 0.811 121.088 120.200 0.128 0.000 2.051 45 E HA -0.127 4.217 4.350 -0.010 0.000 0.192 45 E C 2.222 178.959 176.600 0.228 0.000 0.991 45 E CA 1.509 58.036 56.400 0.211 0.000 0.799 45 E CB -1.053 28.751 29.700 0.173 0.000 0.748 45 E HN 0.456 nan 8.360 nan 0.000 0.449 46 L N -1.329 119.989 121.223 0.158 0.000 2.093 46 L HA -0.006 4.327 4.340 -0.010 0.000 0.208 46 L C 2.673 179.649 176.870 0.177 0.000 1.085 46 L CA 1.431 56.360 54.840 0.149 0.000 0.755 46 L CB -0.334 41.778 42.059 0.088 0.000 0.904 46 L HN 0.421 nan 8.230 nan 0.000 0.435 47 F N 0.759 120.726 119.950 0.030 0.000 2.171 47 F HA -0.197 4.330 4.527 0.001 0.000 0.300 47 F C 2.531 178.363 175.800 0.053 0.000 1.090 47 F CA 1.625 59.644 58.000 0.031 0.000 1.293 47 F CB -0.068 38.955 39.000 0.037 0.000 1.013 47 F HN -0.051 nan 8.300 nan 0.000 0.486 48 S N 0.441 116.244 115.700 0.172 0.000 2.387 48 S HA -0.121 4.342 4.470 -0.010 0.000 0.226 48 S C 2.064 176.601 174.600 -0.105 0.000 1.026 48 S CA 0.776 59.013 58.200 0.061 0.000 0.972 48 S CB -0.438 62.885 63.200 0.205 0.000 0.814 48 S HN 0.407 nan 8.310 nan 0.000 0.477 49 R N 2.018 122.500 120.500 -0.030 0.000 2.113 49 R HA -0.128 4.205 4.340 -0.010 0.000 0.244 49 R C -0.834 175.400 176.300 -0.111 0.000 1.142 49 R CA 2.008 58.063 56.100 -0.076 0.000 0.953 49 R CB -1.357 29.078 30.300 0.225 0.000 0.860 49 R HN 0.351 nan 8.270 nan 0.000 0.438 50 P HA -0.107 nan 4.420 nan 0.000 0.217 50 P C 1.344 178.575 177.300 -0.116 0.000 1.151 50 P CA 1.098 64.145 63.100 -0.089 0.000 0.828 50 P CB -0.089 31.554 31.700 -0.095 0.000 0.788 51 I N 0.125 120.601 120.570 -0.156 0.000 2.142 51 I HA -0.203 3.961 4.170 -0.010 0.000 0.240 51 I C 2.748 178.794 176.117 -0.118 0.000 1.078 51 I CA 1.308 62.529 61.300 -0.131 0.000 1.343 51 I CB -1.189 36.722 38.000 -0.147 0.000 1.046 51 I HN -0.188 nan 8.210 nan 0.000 0.405 52 I N 0.255 120.715 120.570 -0.184 0.000 2.194 52 I HA -0.369 3.795 4.170 -0.010 0.000 0.246 52 I C 2.228 178.252 176.117 -0.156 0.000 1.093 52 I CA 1.872 63.038 61.300 -0.224 0.000 1.355 52 I CB -0.516 37.180 38.000 -0.506 0.000 1.046 52 I HN 0.333 nan 8.210 nan 0.000 0.413 53 N N 0.488 119.105 118.700 -0.139 0.000 2.188 53 N HA -0.207 4.526 4.740 -0.010 0.000 0.184 53 N C 1.843 177.338 175.510 -0.025 0.000 1.018 53 N CA 1.035 54.053 53.050 -0.053 0.000 0.858 53 N CB 0.022 38.497 38.487 -0.020 0.000 0.989 53 N HN 0.184 nan 8.380 nan 0.000 0.426 54 K N 0.515 120.893 120.400 -0.036 0.000 1.969 54 K HA -0.131 4.183 4.320 -0.010 0.000 0.216 54 K C 1.655 178.258 176.600 0.006 0.000 1.048 54 K CA 1.373 57.649 56.287 -0.019 0.000 0.948 54 K CB -0.131 32.352 32.500 -0.030 0.000 0.726 54 K HN 0.077 nan 8.250 nan 0.000 0.442 55 I N 1.602 122.180 120.570 0.013 0.000 2.208 55 I HA -0.246 3.918 4.170 -0.010 0.000 0.245 55 I C 2.609 178.808 176.117 0.136 0.000 1.097 55 I CA 1.603 62.949 61.300 0.078 0.000 1.363 55 I CB -1.812 36.230 38.000 0.070 0.000 1.051 55 I HN 0.314 nan 8.210 nan 0.000 0.413 56 A N 0.862 123.719 122.820 0.062 0.000 1.883 56 A HA -0.255 4.058 4.320 -0.010 0.000 0.217 56 A C 2.510 180.182 177.584 0.147 0.000 1.186 56 A CA 2.694 54.778 52.037 0.079 0.000 0.624 56 A CB -1.114 17.904 19.000 0.030 0.000 0.822 56 A HN 0.495 nan 8.150 nan 0.000 0.444 57 E N 0.034 120.280 120.200 0.077 0.000 2.110 57 E HA -0.228 4.115 4.350 -0.010 0.000 0.193 57 E C 1.986 178.610 176.600 0.039 0.000 0.988 57 E CA 1.806 58.236 56.400 0.050 0.000 0.804 57 E CB -0.701 29.010 29.700 0.017 0.000 0.745 57 E HN 0.756 nan 8.360 nan 0.000 0.458 58 K N -1.004 119.409 120.400 0.023 0.000 2.442 58 K HA -0.136 4.177 4.320 -0.010 0.000 0.198 58 K C 1.217 177.698 176.600 -0.198 0.000 1.042 58 K CA 1.215 57.453 56.287 -0.083 0.000 0.958 58 K CB -0.091 32.343 32.500 -0.110 0.000 0.766 58 K HN 0.559 nan 8.250 nan 0.000 0.474 59 H N -1.776 117.347 119.070 0.088 0.000 2.893 59 H HA 0.146 4.696 4.556 -0.010 0.000 0.270 59 H C 0.678 176.130 175.328 0.206 0.000 1.095 59 H CA 0.689 56.832 56.048 0.158 0.000 1.186 59 H CB 1.497 31.367 29.762 0.180 0.000 1.562 59 H HN 0.419 nan 8.280 nan 0.000 0.536 60 G N 0.990 109.908 108.800 0.196 0.000 2.132 60 G HA2 -0.269 3.684 3.960 -0.010 0.000 0.228 60 G HA3 -0.269 3.684 3.960 -0.010 0.000 0.228 60 G C -0.622 174.248 174.900 -0.050 0.000 1.000 60 G CA -0.251 44.877 45.100 0.047 0.000 0.693 60 G HN 0.267 nan 8.290 nan 0.000 0.515 61 Y N 0.086 120.353 120.300 -0.054 0.000 2.342 61 Y HA 0.622 5.167 4.550 -0.009 0.000 0.334 61 Y C 0.907 176.690 175.900 -0.195 0.000 1.067 61 Y CA -1.389 56.628 58.100 -0.138 0.000 1.128 61 Y CB 0.966 39.374 38.460 -0.086 0.000 1.200 61 Y HN 0.059 nan 8.280 nan 0.000 0.464 62 I N 4.194 124.599 120.570 -0.276 0.000 2.395 62 I HA 0.174 4.338 4.170 -0.010 0.000 0.289 62 I C -0.207 175.831 176.117 -0.132 0.000 1.023 62 I CA -0.677 60.442 61.300 -0.302 0.000 1.350 62 I CB 0.664 38.261 38.000 -0.671 0.000 1.409 62 I HN 0.217 nan 8.210 nan 0.000 0.507 63 V N 6.895 126.819 119.914 0.016 0.000 2.370 63 V HA 0.369 4.483 4.120 -0.010 0.000 0.283 63 V C 0.073 176.273 176.094 0.178 0.000 1.023 63 V CA -0.644 61.736 62.300 0.133 0.000 0.857 63 V CB 1.517 33.432 31.823 0.153 0.000 0.985 63 V HN 0.701 nan 8.190 nan 0.000 0.443 64 E N 3.609 123.951 120.200 0.236 0.000 2.234 64 E HA 0.523 4.866 4.350 -0.010 0.000 0.266 64 E C -0.999 175.686 176.600 0.142 0.000 0.877 64 E CA -0.678 55.849 56.400 0.213 0.000 0.758 64 E CB 2.811 32.697 29.700 0.310 0.000 1.170 64 E HN 0.671 nan 8.360 nan 0.000 0.415 65 E N 2.490 122.717 120.200 0.044 0.000 2.232 65 E HA 0.342 4.685 4.350 -0.010 0.000 0.265 65 E C -2.220 174.348 176.600 -0.054 0.000 1.001 65 E CA -2.086 54.248 56.400 -0.110 0.000 0.870 65 E CB 1.020 30.609 29.700 -0.184 0.000 1.175 65 E HN 0.270 nan 8.360 nan 0.000 0.407 66 P HA 0.044 nan 4.420 nan 0.000 0.271 66 P C -0.139 177.123 177.300 -0.063 0.000 1.216 66 P CA 0.098 63.176 63.100 -0.036 0.000 0.771 66 P CB 0.895 32.596 31.700 0.002 0.000 0.864 67 K N 0.618 120.972 120.400 -0.076 0.000 2.296 67 K HA 0.157 4.470 4.320 -0.010 0.000 0.200 67 K C 1.436 177.958 176.600 -0.131 0.000 1.048 67 K CA 1.695 57.929 56.287 -0.089 0.000 0.966 67 K CB -0.859 31.592 32.500 -0.082 0.000 0.754 67 K HN 0.807 nan 8.250 nan 0.000 0.466 68 Q N -1.427 118.240 119.800 -0.222 0.000 2.348 68 Q HA 0.605 4.938 4.340 -0.010 0.000 0.271 68 Q C 1.439 177.326 176.000 -0.187 0.000 1.067 68 Q CA 0.205 55.843 55.803 -0.275 0.000 0.839 68 Q CB 0.611 29.025 28.738 -0.539 0.000 1.354 68 Q HN 0.699 nan 8.270 nan 0.000 0.447 69 Q N 0.803 120.540 119.800 -0.104 0.000 1.993 69 Q HA -0.125 4.209 4.340 -0.010 0.000 0.202 69 Q C 0.968 176.999 176.000 0.053 0.000 0.984 69 Q CA 1.785 57.574 55.803 -0.024 0.000 0.837 69 Q CB -0.475 28.255 28.738 -0.013 0.000 0.902 69 Q HN 0.810 nan 8.270 nan 0.000 0.423 70 N N 1.153 119.913 118.700 0.100 0.000 3.115 70 N HA 0.146 4.880 4.740 -0.010 0.000 0.305 70 N C -1.286 174.460 175.510 0.394 0.000 1.305 70 N CA 0.112 53.280 53.050 0.195 0.000 1.154 70 N CB -0.258 38.330 38.487 0.167 0.000 1.454 70 N HN 0.544 nan 8.380 nan 0.000 0.551 71 H N -0.216 118.895 119.070 0.067 0.000 2.658 71 H HA 0.184 4.733 4.556 -0.012 0.000 0.337 71 H C -0.849 174.527 175.328 0.079 0.000 1.009 71 H CA -0.864 55.233 56.048 0.082 0.000 1.231 71 H CB 0.505 30.287 29.762 0.034 0.000 1.508 71 H HN 0.210 nan 8.280 nan 0.000 0.517 72 Y N 6.289 126.582 120.300 -0.011 0.000 2.304 72 Y HA 0.389 4.931 4.550 -0.014 0.000 0.327 72 Y C -2.668 173.133 175.900 -0.165 0.000 1.209 72 Y CA -1.648 56.370 58.100 -0.137 0.000 1.299 72 Y CB 0.991 39.228 38.460 -0.371 0.000 1.249 72 Y HN 0.462 nan 8.280 nan 0.000 0.519 73 P HA 0.219 nan 4.420 nan 0.000 0.293 73 P C -0.617 176.449 177.300 -0.391 0.000 1.305 73 P CA -0.289 62.223 63.100 -0.981 0.000 0.874 73 P CB 1.745 32.589 31.700 -1.426 0.000 1.288 74 D N -0.774 119.451 120.400 -0.292 0.000 2.117 74 D HA -0.031 4.603 4.640 -0.010 0.000 0.197 74 D C 0.122 175.957 176.300 -0.775 0.000 0.987 74 D CA 1.898 55.647 54.000 -0.418 0.000 0.829 74 D CB -0.235 40.437 40.800 -0.213 0.000 0.961 74 D HN 0.335 nan 8.370 nan 0.000 0.460 75 F N -0.731 119.183 119.950 -0.060 0.000 2.561 75 F HA 0.318 4.836 4.527 -0.015 0.000 0.313 75 F C -0.057 175.740 175.800 -0.005 0.000 1.126 75 F CA -0.813 57.183 58.000 -0.007 0.000 0.918 75 F CB 2.237 41.243 39.000 0.010 0.000 1.199 75 F HN -0.515 nan 8.300 nan 0.000 0.444 76 T N 4.732 119.429 114.554 0.239 0.000 2.791 76 T HA 0.633 4.977 4.350 -0.010 0.000 0.288 76 T C -0.818 174.043 174.700 0.268 0.000 0.999 76 T CA -0.432 61.833 62.100 0.276 0.000 0.952 76 T CB 0.573 69.663 68.868 0.371 0.000 0.938 76 T HN 0.152 nan 8.240 nan 0.000 0.444 77 L N 5.028 126.365 121.223 0.190 0.000 2.329 77 L HA 0.731 5.065 4.340 -0.010 0.000 0.279 77 L C -0.613 176.483 176.870 0.377 0.000 1.014 77 L CA -0.838 54.124 54.840 0.204 0.000 0.814 77 L CB 0.804 42.870 42.059 0.012 0.000 1.257 77 L HN 0.729 nan 8.230 nan 0.000 0.424 78 Y N -0.243 120.196 120.300 0.232 0.000 2.620 78 Y HA 0.571 5.115 4.550 -0.011 0.000 0.331 78 Y C -1.325 174.387 175.900 -0.313 0.000 1.173 78 Y CA -1.520 56.556 58.100 -0.041 0.000 1.076 78 Y CB 1.064 39.404 38.460 -0.200 0.000 1.336 78 Y HN 0.421 nan 8.280 nan 0.000 0.459 79 K N 3.778 123.846 120.400 -0.553 0.000 2.174 79 K HA 0.275 4.589 4.320 -0.010 0.000 0.275 79 K C -2.117 174.380 176.600 -0.171 0.000 1.015 79 K CA -1.746 54.238 56.287 -0.505 0.000 0.933 79 K CB 1.400 33.606 32.500 -0.489 0.000 1.025 79 K HN 0.487 nan 8.250 nan 0.000 0.463 80 P HA -0.145 nan 4.420 nan 0.000 0.226 80 P C 0.875 178.180 177.300 0.010 0.000 1.153 80 P CA 1.043 64.162 63.100 0.031 0.000 0.777 80 P CB 0.218 31.913 31.700 -0.009 0.000 0.794 81 S N -0.172 115.498 115.700 -0.049 0.000 2.406 81 S HA -0.061 4.402 4.470 -0.010 0.000 0.228 81 S C 0.925 175.498 174.600 -0.045 0.000 1.020 81 S CA 0.598 58.770 58.200 -0.047 0.000 0.965 81 S CB -0.686 62.476 63.200 -0.062 0.000 0.798 81 S HN 0.207 nan 8.310 nan 0.000 0.488 82 E N 1.916 122.082 120.200 -0.055 0.000 3.568 82 E HA 0.253 4.596 4.350 -0.010 0.000 0.213 82 E C -2.175 174.385 176.600 -0.065 0.000 1.197 82 E CA -1.843 54.520 56.400 -0.061 0.000 1.126 82 E CB 1.372 31.031 29.700 -0.069 0.000 1.285 82 E HN 0.348 nan 8.360 nan 0.000 0.418 83 P HA -0.180 nan 4.420 nan 0.000 0.225 83 P C 0.761 177.873 177.300 -0.313 0.000 1.148 83 P CA 1.026 63.987 63.100 -0.232 0.000 0.779 83 P CB 0.083 31.635 31.700 -0.246 0.000 0.780 84 N N 0.466 119.048 118.700 -0.196 0.000 2.461 84 N HA -0.028 4.706 4.740 -0.010 0.000 0.188 84 N C 1.053 176.460 175.510 -0.172 0.000 1.134 84 N CA 0.342 53.282 53.050 -0.183 0.000 0.878 84 N CB -0.707 37.714 38.487 -0.109 0.000 0.972 84 N HN 0.280 nan 8.380 nan 0.000 0.456 85 K N 0.909 121.214 120.400 -0.159 0.000 3.122 85 K HA 0.196 4.510 4.320 -0.010 0.000 0.193 85 K C -0.768 175.764 176.600 -0.113 0.000 1.141 85 K CA -0.287 55.933 56.287 -0.112 0.000 0.975 85 K CB 0.697 33.167 32.500 -0.050 0.000 1.173 85 K HN 0.281 nan 8.250 nan 0.000 0.546 86 K N 1.185 121.435 120.400 -0.250 0.000 2.185 86 K HA 0.367 4.681 4.320 -0.010 0.000 0.271 86 K C -0.053 176.460 176.600 -0.144 0.000 1.013 86 K CA -0.256 55.876 56.287 -0.260 0.000 0.943 86 K CB 1.180 33.245 32.500 -0.724 0.000 0.998 86 K HN 0.155 nan 8.250 nan 0.000 0.468 87 I N 1.805 122.326 120.570 -0.082 0.000 2.378 87 I HA 0.259 4.423 4.170 -0.010 0.000 0.291 87 I C -0.259 175.771 176.117 -0.145 0.000 0.992 87 I CA -0.807 60.328 61.300 -0.275 0.000 1.154 87 I CB 1.846 39.483 38.000 -0.605 0.000 1.315 87 I HN 0.584 nan 8.210 nan 0.000 0.448 88 A N 7.855 130.520 122.820 -0.259 0.000 2.274 88 A HA 0.714 5.027 4.320 -0.010 0.000 0.309 88 A C -0.625 176.846 177.584 -0.187 0.000 1.226 88 A CA -0.397 51.470 52.037 -0.283 0.000 0.853 88 A CB 0.709 19.394 19.000 -0.525 0.000 1.146 88 A HN 0.778 nan 8.150 nan 0.000 0.518 89 I N 2.283 122.812 120.570 -0.067 0.000 2.439 89 I HA 0.429 4.593 4.170 -0.010 0.000 0.285 89 I C -1.699 174.512 176.117 0.157 0.000 1.021 89 I CA -0.504 60.863 61.300 0.111 0.000 1.091 89 I CB 1.586 39.683 38.000 0.161 0.000 1.242 89 I HN 0.589 nan 8.210 nan 0.000 0.439 90 D N 7.493 127.997 120.400 0.175 0.000 2.248 90 D HA 0.480 5.114 4.640 -0.010 0.000 0.246 90 D C -0.655 175.770 176.300 0.208 0.000 1.027 90 D CA -0.266 53.846 54.000 0.186 0.000 0.853 90 D CB 1.993 42.952 40.800 0.265 0.000 1.243 90 D HN 0.259 nan 8.370 nan 0.000 0.462 91 I N 2.619 123.329 120.570 0.233 0.000 2.315 91 I HA 0.350 4.514 4.170 -0.010 0.000 0.291 91 I C 0.199 176.445 176.117 0.216 0.000 1.006 91 I CA -0.623 60.823 61.300 0.244 0.000 1.265 91 I CB 0.703 38.897 38.000 0.323 0.000 1.387 91 I HN 0.136 nan 8.210 nan 0.000 0.475 92 K N 3.592 124.092 120.400 0.167 0.000 2.318 92 K HA 0.751 5.065 4.320 -0.010 0.000 0.249 92 K C -0.729 176.089 176.600 0.363 0.000 0.942 92 K CA -0.486 55.926 56.287 0.209 0.000 0.808 92 K CB 2.120 34.626 32.500 0.010 0.000 1.189 92 K HN 0.610 nan 8.250 nan 0.000 0.428 93 T N 0.163 115.018 114.554 0.502 0.000 2.909 93 T HA 0.664 5.008 4.350 -0.010 0.000 0.299 93 T C -1.047 173.896 174.700 0.405 0.000 1.073 93 T CA -0.721 61.710 62.100 0.551 0.000 0.999 93 T CB 1.937 71.123 68.868 0.531 0.000 1.098 93 T HN 0.501 nan 8.240 nan 0.000 0.477 94 T N 1.051 115.735 114.554 0.217 0.000 2.739 94 T HA 0.691 5.035 4.350 -0.010 0.000 0.303 94 T C -2.101 172.475 174.700 -0.206 0.000 1.389 94 T CA -0.725 61.300 62.100 -0.125 0.000 1.001 94 T CB 1.136 69.584 68.868 -0.701 0.000 1.436 94 T HN 0.647 nan 8.240 nan 0.000 0.500 95 Y N -0.524 119.506 120.300 -0.450 0.000 2.576 95 Y HA 0.828 5.125 4.550 -0.421 0.000 0.346 95 Y C -0.486 175.190 175.900 -0.373 0.000 1.018 95 Y CA -0.950 56.727 58.100 -0.705 0.000 1.050 95 Y CB 1.285 39.166 38.460 -0.964 0.000 1.280 95 Y HN 0.652 nan 8.280 nan 0.000 0.474 96 T N -1.404 113.037 114.554 -0.188 0.000 2.912 96 T HA 0.516 4.860 4.350 -0.010 0.000 0.288 96 T C 0.338 175.105 174.700 0.112 0.000 1.030 96 T CA -0.239 61.801 62.100 -0.100 0.000 1.020 96 T CB 1.240 70.070 68.868 -0.063 0.000 1.056 96 T HN 0.999 nan 8.240 nan 0.000 0.480 97 N N 0.606 119.369 118.700 0.106 0.000 2.278 97 N HA 0.323 5.057 4.740 -0.010 0.000 0.181 97 N C 1.043 176.602 175.510 0.082 0.000 1.023 97 N CA 0.855 53.989 53.050 0.139 0.000 0.862 97 N CB -0.640 37.925 38.487 0.131 0.000 1.003 97 N HN 1.055 nan 8.380 nan 0.000 0.431 103 I N -2.001 118.489 120.570 -0.133 0.000 3.294 103 I HA 0.905 5.069 4.170 -0.010 0.000 0.311 103 I C -0.573 175.585 176.117 0.068 0.000 1.111 103 I CA -1.324 59.912 61.300 -0.107 0.000 0.976 103 I CB 2.517 40.369 38.000 -0.247 0.000 1.260 103 I HN 0.891 nan 8.210 nan 0.000 0.474 104 K N 1.028 121.362 120.400 -0.109 0.000 2.562 104 K HA 0.618 4.932 4.320 -0.010 0.000 0.267 104 K C -2.130 174.335 176.600 -0.226 0.000 0.938 104 K CA -0.678 55.648 56.287 0.065 0.000 0.840 104 K CB 1.892 34.493 32.500 0.168 0.000 1.390 104 K HN 0.544 nan 8.250 nan 0.000 0.428 105 F N 0.378 120.423 119.950 0.159 0.000 2.598 105 F HA 0.484 5.026 4.527 0.024 0.000 0.327 105 F C 0.006 175.873 175.800 0.112 0.000 1.057 105 F CA -0.755 57.318 58.000 0.122 0.000 0.957 105 F CB 2.520 41.613 39.000 0.154 0.000 1.278 105 F HN 0.601 nan 8.300 nan 0.000 0.484 106 T N 0.283 115.020 114.554 0.304 0.000 2.743 106 T HA 0.466 4.810 4.350 -0.010 0.000 0.292 106 T C 0.009 174.818 174.700 0.183 0.000 0.972 106 T CA -0.603 61.601 62.100 0.175 0.000 0.967 106 T CB 0.368 69.311 68.868 0.125 0.000 0.926 106 T HN 0.522 nan 8.240 nan 0.000 0.459 107 L N 2.839 124.130 121.223 0.112 0.000 2.688 107 L HA 0.484 4.818 4.340 -0.010 0.000 0.234 107 L C 1.343 178.249 176.870 0.060 0.000 1.192 107 L CA -0.255 54.646 54.840 0.101 0.000 0.984 107 L CB -1.026 41.082 42.059 0.081 0.000 1.232 107 L HN 1.184 nan 8.230 nan 0.000 0.465 108 G N -0.732 108.094 108.800 0.044 0.000 2.555 108 G HA2 -0.005 3.948 3.960 -0.010 0.000 0.686 108 G HA3 -0.005 3.948 3.960 -0.010 0.000 0.686 108 G C -0.132 174.705 174.900 -0.106 0.000 1.275 108 G CA -0.750 44.365 45.100 0.024 0.000 0.871 108 G HN 0.293 nan 8.290 nan 0.000 0.603 109 G N -1.013 107.695 108.800 -0.154 0.000 2.483 109 G HA2 0.594 4.548 3.960 -0.010 0.000 0.248 109 G HA3 0.594 4.548 3.960 -0.010 0.000 0.248 109 G C 0.544 175.226 174.900 -0.364 0.000 1.248 109 G CA 0.587 45.515 45.100 -0.287 0.000 0.838 109 G HN 1.802 nan 8.290 nan 0.000 0.566 110 Y N -1.147 118.984 120.300 -0.280 0.000 2.467 110 Y HA 0.287 4.830 4.550 -0.012 0.000 0.250 110 Y C 1.637 177.408 175.900 -0.215 0.000 1.155 110 Y CA 0.132 58.082 58.100 -0.250 0.000 1.249 110 Y CB -0.147 38.288 38.460 -0.041 0.000 1.146 110 Y HN 0.449 nan 8.280 nan 0.000 0.524 111 T N -3.083 111.359 114.554 -0.186 0.000 3.084 111 T HA 0.295 4.639 4.350 -0.010 0.000 0.270 111 T C 0.875 175.450 174.700 -0.209 0.000 1.008 111 T CA 0.320 62.343 62.100 -0.128 0.000 0.900 111 T CB -0.399 68.404 68.868 -0.108 0.000 1.084 111 T HN 0.332 nan 8.240 nan 0.000 0.538 112 S N 1.994 117.479 115.700 -0.359 0.000 3.757 112 S HA 0.303 4.767 4.470 -0.010 0.000 0.190 112 S C 1.418 175.783 174.600 -0.391 0.000 0.948 112 S CA 0.049 58.052 58.200 -0.328 0.000 1.592 112 S CB -1.103 61.928 63.200 -0.280 0.000 0.656 112 S HN 0.346 nan 8.310 nan 0.000 0.640 113 F N 2.409 122.240 119.950 -0.198 0.000 2.236 113 F HA -0.000 4.519 4.527 -0.013 0.000 0.302 113 F C 2.179 177.664 175.800 -0.525 0.000 1.073 113 F CA 0.820 58.675 58.000 -0.242 0.000 1.336 113 F CB -1.201 37.718 39.000 -0.134 0.000 1.040 113 F HN 0.419 nan 8.300 nan 0.000 0.507 114 I N -0.579 119.393 120.570 -0.998 0.000 2.546 114 I HA -0.042 4.122 4.170 -0.010 0.000 0.255 114 I C 2.123 177.964 176.117 -0.459 0.000 1.163 114 I CA 1.192 61.973 61.300 -0.866 0.000 1.457 114 I CB -0.371 37.197 38.000 -0.719 0.000 1.092 114 I HN 0.082 nan 8.210 nan 0.000 0.434 115 R N 0.687 120.990 120.500 -0.329 0.000 2.282 115 R HA 0.232 4.566 4.340 -0.010 0.000 0.195 115 R C 0.187 176.427 176.300 -0.101 0.000 0.909 115 R CA 0.023 56.024 56.100 -0.166 0.000 1.039 115 R CB 0.084 30.315 30.300 -0.115 0.000 1.015 115 R HN 0.329 nan 8.270 nan 0.000 0.513 116 N N 0.715 119.352 118.700 -0.104 0.000 2.519 116 N HA 0.009 4.743 4.740 -0.010 0.000 0.286 116 N C -0.341 175.193 175.510 0.040 0.000 1.079 116 N CA -0.128 52.910 53.050 -0.019 0.000 0.878 116 N CB 1.408 39.887 38.487 -0.013 0.000 1.375 116 N HN -0.150 nan 8.380 nan 0.000 0.514 117 N N 1.929 120.687 118.700 0.097 0.000 2.322 117 N HA -0.176 4.558 4.740 -0.010 0.000 0.189 117 N C 0.811 176.457 175.510 0.226 0.000 1.012 117 N CA 2.378 55.551 53.050 0.205 0.000 0.880 117 N CB 0.258 38.861 38.487 0.193 0.000 0.967 117 N HN 0.668 nan 8.380 nan 0.000 0.439 118 T N -4.525 110.119 114.554 0.150 0.000 3.170 118 T HA 0.255 4.598 4.350 -0.010 0.000 0.288 118 T C 0.147 174.898 174.700 0.085 0.000 0.992 118 T CA -0.595 61.584 62.100 0.132 0.000 0.909 118 T CB 0.060 68.988 68.868 0.100 0.000 1.133 118 T HN -0.017 nan 8.240 nan 0.000 0.530 119 K N 2.066 122.517 120.400 0.085 0.000 2.262 119 K HA 0.358 4.672 4.320 -0.010 0.000 0.282 119 K C -0.342 176.280 176.600 0.037 0.000 1.066 119 K CA -0.260 56.052 56.287 0.041 0.000 0.901 119 K CB -0.050 32.460 32.500 0.017 0.000 1.089 119 K HN 0.257 nan 8.250 nan 0.000 0.476 120 N N 2.082 120.707 118.700 -0.126 0.000 2.740 120 N HA -0.243 4.491 4.740 -0.010 0.000 0.248 120 N C -1.162 174.156 175.510 -0.320 0.000 1.062 120 N CA 0.783 53.653 53.050 -0.300 0.000 0.704 120 N CB -1.009 37.502 38.487 0.040 0.000 0.968 120 N HN 0.510 nan 8.380 nan 0.000 0.547 121 I N -1.403 118.903 120.570 -0.441 0.000 2.722 121 I HA 0.280 4.444 4.170 -0.010 0.000 0.295 121 I C 1.117 177.204 176.117 -0.050 0.000 1.161 121 I CA -0.969 60.258 61.300 -0.122 0.000 1.032 121 I CB 1.561 39.621 38.000 0.101 0.000 1.244 121 I HN -0.167 nan 8.210 nan 0.000 0.421 122 V N 5.939 125.923 119.914 0.117 0.000 2.332 122 V HA -0.181 3.933 4.120 -0.010 0.000 0.248 122 V C 0.051 176.101 176.094 -0.074 0.000 1.055 122 V CA 1.638 64.006 62.300 0.113 0.000 1.038 122 V CB -0.917 30.997 31.823 0.152 0.000 0.651 122 V HN 0.606 nan 8.190 nan 0.000 0.450 123 Y N -1.834 118.606 120.300 0.234 0.000 2.512 123 Y HA 0.518 5.061 4.550 -0.011 0.000 0.348 123 Y C -2.483 173.562 175.900 0.242 0.000 0.990 123 Y CA -3.055 55.120 58.100 0.126 0.000 1.033 123 Y CB 1.358 39.744 38.460 -0.123 0.000 1.259 123 Y HN -0.072 nan 8.280 nan 0.000 0.461 124 P HA -0.111 nan 4.420 nan 0.000 0.263 124 P C 0.606 178.166 177.300 0.433 0.000 1.175 124 P CA 0.527 63.810 63.100 0.304 0.000 0.761 124 P CB 0.332 32.149 31.700 0.195 0.000 0.794 125 F N 4.362 124.516 119.950 0.339 0.000 2.147 125 F HA -0.282 4.238 4.527 -0.012 0.000 0.301 125 F C 1.576 177.610 175.800 0.389 0.000 1.084 125 F CA 2.394 60.647 58.000 0.422 0.000 1.268 125 F CB -0.487 38.713 39.000 0.333 0.000 1.009 125 F HN 0.356 nan 8.300 nan 0.000 0.486 126 D N -0.867 119.699 120.400 0.276 0.000 2.350 126 D HA -0.190 4.444 4.640 -0.010 0.000 0.216 126 D C 1.563 177.867 176.300 0.007 0.000 0.968 126 D CA 1.004 55.073 54.000 0.116 0.000 0.894 126 D CB -0.903 39.980 40.800 0.137 0.000 0.909 126 D HN 0.485 nan 8.370 nan 0.000 0.520 127 Q N -1.183 118.597 119.800 -0.033 0.000 2.425 127 Q HA 0.061 4.394 4.340 -0.010 0.000 0.204 127 Q C -0.396 175.386 176.000 -0.363 0.000 0.933 127 Q CA 0.116 55.785 55.803 -0.223 0.000 0.939 127 Q CB 0.203 28.742 28.738 -0.331 0.000 1.044 127 Q HN 0.423 nan 8.270 nan 0.000 0.513 128 Y N 0.345 120.520 120.300 -0.208 0.000 2.320 128 Y HA 0.161 4.707 4.550 -0.008 0.000 0.334 128 Y C 1.097 176.821 175.900 -0.292 0.000 1.055 128 Y CA -0.693 57.223 58.100 -0.307 0.000 1.143 128 Y CB 0.763 38.961 38.460 -0.437 0.000 1.193 128 Y HN 0.030 nan 8.280 nan 0.000 0.477 129 I N -0.389 120.111 120.570 -0.117 0.000 4.057 129 I HA 0.687 4.851 4.170 -0.010 0.000 0.334 129 I C 0.341 176.423 176.117 -0.059 0.000 1.308 129 I CA -0.019 61.240 61.300 -0.067 0.000 1.125 129 I CB 0.463 38.438 38.000 -0.042 0.000 1.034 129 I HN 0.415 nan 8.210 nan 0.000 0.401 130 A N 0.709 123.399 122.820 -0.216 0.000 2.566 130 A HA 0.654 4.967 4.320 -0.010 0.000 0.297 130 A C -1.466 175.826 177.584 -0.486 0.000 1.059 130 A CA -0.403 51.518 52.037 -0.194 0.000 0.691 130 A CB 0.859 19.718 19.000 -0.236 0.000 1.282 130 A HN 0.334 nan 8.150 nan 0.000 0.401 131 H N 1.557 120.674 119.070 0.079 0.000 2.887 131 H HA 0.300 4.849 4.556 -0.012 0.000 0.300 131 H C -1.426 174.091 175.328 0.316 0.000 1.038 131 H CA -0.217 55.921 56.048 0.150 0.000 1.352 131 H CB 0.736 30.669 29.762 0.286 0.000 1.473 131 H HN 0.664 nan 8.280 nan 0.000 0.503 132 W N 3.146 124.533 121.300 0.145 0.000 2.512 132 W HA 0.394 5.046 4.660 -0.013 0.000 0.335 132 W C 0.026 176.605 176.519 0.101 0.000 1.088 132 W CA -0.838 56.561 57.345 0.090 0.000 1.236 132 W CB 0.976 30.451 29.460 0.026 0.000 1.307 132 W HN 0.336 nan 8.180 nan 0.000 0.567 133 I N 4.460 125.210 120.570 0.300 0.000 2.418 133 I HA 0.295 4.458 4.170 -0.010 0.000 0.287 133 I C -0.313 175.813 176.117 0.015 0.000 1.008 133 I CA -1.117 60.275 61.300 0.154 0.000 1.104 133 I CB 1.154 39.220 38.000 0.110 0.000 1.264 133 I HN 0.203 nan 8.210 nan 0.000 0.438 134 I N 5.591 126.128 120.570 -0.055 0.000 2.297 134 I HA 0.353 4.517 4.170 -0.010 0.000 0.291 134 I C 0.734 176.554 176.117 -0.494 0.000 1.033 134 I CA -0.230 60.925 61.300 -0.242 0.000 1.253 134 I CB 1.458 39.410 38.000 -0.081 0.000 1.396 134 I HN 0.606 nan 8.210 nan 0.000 0.476 135 G N 5.829 113.920 108.800 -1.181 0.000 2.372 135 G HA2 0.546 4.500 3.960 -0.010 0.000 0.323 135 G HA3 0.546 4.500 3.960 -0.010 0.000 0.323 135 G C -1.404 172.953 174.900 -0.905 0.000 1.152 135 G CA -0.272 44.046 45.100 -1.304 0.000 0.906 135 G HN 0.382 nan 8.290 nan 0.000 0.460 136 Y N 1.130 121.299 120.300 -0.218 0.000 2.341 136 Y HA 0.472 5.007 4.550 -0.024 0.000 0.337 136 Y C 0.056 175.995 175.900 0.064 0.000 1.014 136 Y CA -0.592 57.411 58.100 -0.161 0.000 1.111 136 Y CB 2.624 40.868 38.460 -0.360 0.000 1.194 136 Y HN 0.307 nan 8.280 nan 0.000 0.462 137 V N 5.094 125.091 119.914 0.137 0.000 2.380 137 V HA 0.277 4.390 4.120 -0.010 0.000 0.286 137 V C -1.030 175.087 176.094 0.038 0.000 1.015 137 V CA -1.096 61.253 62.300 0.081 0.000 0.834 137 V CB 0.104 31.977 31.823 0.084 0.000 1.009 137 V HN 0.625 nan 8.190 nan 0.000 0.428 138 Y N 1.586 121.934 120.300 0.081 0.000 2.387 138 Y HA 0.809 5.635 4.550 0.460 0.000 0.336 138 Y C 0.228 176.221 175.900 0.155 0.000 1.067 138 Y CA -0.922 57.235 58.100 0.096 0.000 1.114 138 Y CB 1.266 39.846 38.460 0.200 0.000 1.208 138 Y HN 0.431 nan 8.280 nan 0.000 0.458 139 T N 3.536 118.213 114.554 0.205 0.000 2.780 139 T HA 0.529 4.873 4.350 -0.010 0.000 0.294 139 T C 0.501 175.386 174.700 0.308 0.000 0.949 139 T CA -0.397 61.792 62.100 0.148 0.000 1.074 139 T CB 0.281 69.220 68.868 0.119 0.000 0.910 139 T HN 0.985 nan 8.240 nan 0.000 0.501 140 R N 2.519 123.159 120.500 0.232 0.000 2.522 140 R HA 0.466 4.800 4.340 -0.010 0.000 0.284 140 R C 0.255 176.664 176.300 0.182 0.000 1.032 140 R CA -0.308 55.957 56.100 0.276 0.000 1.049 140 R CB -0.286 30.069 30.300 0.091 0.000 0.956 140 R HN 0.618 nan 8.270 nan 0.000 0.422 148 L N -0.524 120.728 121.223 0.047 0.000 3.229 148 L HA 0.936 5.270 4.340 -0.010 0.000 0.286 148 L C 0.341 177.205 176.870 -0.010 0.000 1.239 148 L CA 0.782 55.635 54.840 0.022 0.000 1.035 148 L CB -1.118 40.945 42.059 0.006 0.000 1.408 148 L HN 1.072 nan 8.230 nan 0.000 0.593 149 K N -0.433 119.945 120.400 -0.037 0.000 2.349 149 K HA 0.929 5.243 4.320 -0.010 0.000 0.243 149 K C 0.307 176.757 176.600 -0.250 0.000 1.058 149 K CA 0.141 56.321 56.287 -0.178 0.000 0.871 149 K CB 0.743 33.062 32.500 -0.301 0.000 1.337 149 K HN 0.973 nan 8.250 nan 0.000 0.469 150 T N -2.162 112.144 114.554 -0.413 0.000 2.949 150 T HA 0.825 5.169 4.350 -0.010 0.000 0.287 150 T C -0.618 173.681 174.700 -0.669 0.000 1.034 150 T CA -0.526 61.323 62.100 -0.418 0.000 1.018 150 T CB 0.694 69.284 68.868 -0.463 0.000 1.135 150 T HN 0.517 nan 8.240 nan 0.000 0.532 151 Y N -0.862 119.319 120.300 -0.198 0.000 2.669 151 Y HA 0.556 5.100 4.550 -0.010 0.000 0.335 151 Y C 0.119 175.948 175.900 -0.119 0.000 1.116 151 Y CA -1.255 56.770 58.100 -0.126 0.000 1.081 151 Y CB 1.854 40.261 38.460 -0.089 0.000 1.297 151 Y HN 0.760 nan 8.280 nan 0.000 0.484 152 N N -0.222 118.536 118.700 0.097 0.000 2.432 152 N HA 0.432 5.166 4.740 -0.010 0.000 0.292 152 N C 0.381 175.925 175.510 0.057 0.000 1.193 152 N CA -0.777 52.297 53.050 0.039 0.000 0.878 152 N CB 1.757 40.252 38.487 0.014 0.000 1.252 152 N HN 0.569 nan 8.380 nan 0.000 0.520 153 I N 0.744 121.334 120.570 0.032 0.000 2.623 153 I HA -0.299 3.865 4.170 -0.010 0.000 0.261 153 I C 2.181 178.313 176.117 0.024 0.000 1.204 153 I CA 1.359 62.674 61.300 0.026 0.000 1.444 153 I CB -0.826 37.186 38.000 0.020 0.000 1.094 153 I HN 0.727 nan 8.210 nan 0.000 0.451 154 N N 0.507 119.224 118.700 0.028 0.000 2.422 154 N HA -0.070 4.663 4.740 -0.010 0.000 0.181 154 N C 1.505 177.035 175.510 0.033 0.000 1.080 154 N CA 0.517 53.582 53.050 0.025 0.000 0.893 154 N CB -0.302 38.197 38.487 0.021 0.000 0.973 154 N HN 0.516 nan 8.380 nan 0.000 0.456 155 E N -0.038 120.195 120.200 0.056 0.000 2.476 155 E HA 0.270 4.614 4.350 -0.010 0.000 0.196 155 E C 1.148 177.747 176.600 -0.002 0.000 1.029 155 E CA -0.355 56.093 56.400 0.078 0.000 0.896 155 E CB 0.156 29.988 29.700 0.220 0.000 1.012 155 E HN 0.491 nan 8.360 nan 0.000 0.475 156 L N 1.493 122.700 121.223 -0.028 0.000 2.064 156 L HA -0.314 4.020 4.340 -0.010 0.000 0.216 156 L C 2.033 178.845 176.870 -0.097 0.000 1.077 156 L CA 2.169 56.963 54.840 -0.077 0.000 0.766 156 L CB -0.884 41.156 42.059 -0.030 0.000 0.890 156 L HN 0.364 nan 8.230 nan 0.000 0.435 157 N N -0.766 117.902 118.700 -0.054 0.000 2.512 157 N HA -0.127 4.607 4.740 -0.010 0.000 0.183 157 N C 1.553 177.021 175.510 -0.070 0.000 1.073 157 N CA 1.000 54.020 53.050 -0.050 0.000 0.911 157 N CB -0.205 38.269 38.487 -0.021 0.000 0.964 157 N HN 0.420 nan 8.380 nan 0.000 0.447 158 E N 1.251 121.401 120.200 -0.084 0.000 2.340 158 E HA 0.192 4.536 4.350 -0.010 0.000 0.194 158 E C 0.730 177.206 176.600 -0.208 0.000 0.996 158 E CA -0.015 56.343 56.400 -0.069 0.000 0.869 158 E CB -0.414 29.321 29.700 0.058 0.000 0.835 158 E HN 0.480 nan 8.360 nan 0.000 0.493 159 I N 2.408 122.700 120.570 -0.464 0.000 2.662 159 I HA 0.137 4.300 4.170 -0.010 0.000 0.285 159 I C -2.283 173.640 176.117 -0.324 0.000 1.161 159 I CA -1.714 59.180 61.300 -0.677 0.000 1.415 159 I CB 0.936 38.483 38.000 -0.756 0.000 1.385 159 I HN 0.071 nan 8.210 nan 0.000 0.552 160 P HA 0.080 nan 4.420 nan 0.000 0.267 160 P C -0.657 176.509 177.300 -0.222 0.000 1.205 160 P CA -0.300 62.698 63.100 -0.169 0.000 0.765 160 P CB 0.471 32.112 31.700 -0.099 0.000 0.828 161 K N 5.525 125.756 120.400 -0.282 0.000 2.339 161 K HA 0.162 4.475 4.320 -0.010 0.000 0.286 161 K C -1.609 174.681 176.600 -0.517 0.000 1.050 161 K CA -1.756 54.234 56.287 -0.495 0.000 0.956 161 K CB 0.042 32.181 32.500 -0.601 0.000 0.990 161 K HN 0.329 nan 8.250 nan 0.000 0.475 162 P HA 0.025 nan 4.420 nan 0.000 0.255 162 P C -1.386 175.827 177.300 -0.145 0.000 1.427 162 P CA 0.041 62.983 63.100 -0.264 0.000 0.863 162 P CB -0.170 31.438 31.700 -0.154 0.000 1.444 163 Y N -5.608 114.681 120.300 -0.018 0.000 2.558 163 Y HA 0.624 5.155 4.550 -0.030 0.000 0.333 163 Y C 1.088 177.034 175.900 0.075 0.000 1.125 163 Y CA -1.199 56.949 58.100 0.079 0.000 1.039 163 Y CB 0.036 38.560 38.460 0.108 0.000 1.331 163 Y HN -0.359 nan 8.280 nan 0.000 0.456 164 K N 1.377 121.926 120.400 0.247 0.000 2.243 164 K HA 0.609 4.922 4.320 -0.010 0.000 0.201 164 K C 0.642 177.359 176.600 0.195 0.000 1.051 164 K CA 1.047 57.421 56.287 0.145 0.000 0.970 164 K CB -0.343 32.224 32.500 0.111 0.000 0.755 164 K HN 1.563 nan 8.250 nan 0.000 0.465 165 G N -1.743 107.230 108.800 0.289 0.000 2.523 165 G HA2 0.468 4.422 3.960 -0.010 0.000 0.291 165 G HA3 0.468 4.422 3.960 -0.010 0.000 0.291 165 G C -1.878 173.103 174.900 0.135 0.000 1.450 165 G CA 0.297 45.514 45.100 0.194 0.000 0.790 165 G HN 0.796 nan 8.290 nan 0.000 0.496 166 V N -0.196 119.705 119.914 -0.022 0.000 2.851 166 V HA 0.823 4.936 4.120 -0.010 0.000 0.307 166 V C -1.292 174.698 176.094 -0.174 0.000 1.129 166 V CA -0.862 61.358 62.300 -0.132 0.000 0.932 166 V CB 1.961 33.561 31.823 -0.371 0.000 1.024 166 V HN 0.833 nan 8.190 nan 0.000 0.426 167 K N 3.873 124.158 120.400 -0.191 0.000 2.375 167 K HA 0.827 5.141 4.320 -0.010 0.000 0.249 167 K C -1.682 174.836 176.600 -0.136 0.000 0.942 167 K CA -0.747 55.405 56.287 -0.225 0.000 0.806 167 K CB 2.582 34.722 32.500 -0.599 0.000 1.227 167 K HN 0.525 nan 8.250 nan 0.000 0.430 168 V N 3.939 123.806 119.914 -0.079 0.000 2.789 168 V HA 0.719 4.833 4.120 -0.010 0.000 0.311 168 V C -1.814 174.279 176.094 -0.003 0.000 1.073 168 V CA -0.620 61.480 62.300 -0.333 0.000 0.921 168 V CB 1.333 32.729 31.823 -0.712 0.000 1.009 168 V HN 0.700 nan 8.190 nan 0.000 0.426 169 F N 5.937 125.799 119.950 -0.148 0.000 2.613 169 F HA 0.817 5.337 4.527 -0.013 0.000 0.314 169 F C -1.802 173.872 175.800 -0.210 0.000 1.075 169 F CA -1.471 56.438 58.000 -0.153 0.000 0.945 169 F CB 1.798 40.656 39.000 -0.237 0.000 1.310 169 F HN 0.495 nan 8.300 nan 0.000 0.467 170 L N 3.446 124.747 121.223 0.129 0.000 2.372 170 L HA 0.620 4.954 4.340 -0.010 0.000 0.274 170 L C -1.596 175.270 176.870 -0.007 0.000 0.988 170 L CA -0.186 54.645 54.840 -0.015 0.000 0.833 170 L CB 1.208 43.162 42.059 -0.175 0.000 1.236 170 L HN 1.027 nan 8.230 nan 0.000 0.410 171 Q N 2.670 122.507 119.800 0.063 0.000 2.462 171 Q HA 0.403 4.737 4.340 -0.010 0.000 0.285 171 Q C -1.445 174.529 176.000 -0.044 0.000 1.035 171 Q CA -0.528 55.228 55.803 -0.077 0.000 0.799 171 Q CB 2.199 30.861 28.738 -0.128 0.000 1.452 171 Q HN 0.607 nan 8.270 nan 0.000 0.404 172 D N 2.307 122.631 120.400 -0.126 0.000 2.425 172 D HA 0.007 4.640 4.640 -0.010 0.000 0.247 172 D C 0.456 176.703 176.300 -0.088 0.000 1.147 172 D CA 0.102 54.100 54.000 -0.004 0.000 0.879 172 D CB 1.202 41.934 40.800 -0.112 0.000 1.179 172 D HN 0.572 nan 8.370 nan 0.000 0.456 173 K N 3.725 124.171 120.400 0.076 0.000 2.044 173 K HA -0.157 4.157 4.320 -0.010 0.000 0.210 173 K C 2.180 178.593 176.600 -0.311 0.000 1.049 173 K CA 1.272 57.550 56.287 -0.014 0.000 0.927 173 K CB -0.121 32.461 32.500 0.136 0.000 0.713 173 K HN 0.714 nan 8.250 nan 0.000 0.443 174 W N 0.727 121.694 121.300 -0.555 0.000 2.363 174 W HA -0.145 4.510 4.660 -0.008 0.000 0.296 174 W C 1.331 177.637 176.519 -0.355 0.000 1.212 174 W CA 0.588 57.334 57.345 -0.999 0.000 1.260 174 W CB -0.884 28.189 29.460 -0.645 0.000 1.131 174 W HN -0.129 nan 8.180 nan 0.000 0.530 175 V N 3.457 122.671 119.914 -1.166 0.000 2.392 175 V HA -0.317 3.797 4.120 -0.010 0.000 0.249 175 V C 2.462 178.236 176.094 -0.534 0.000 1.059 175 V CA 2.586 64.182 62.300 -1.173 0.000 1.051 175 V CB -0.786 30.392 31.823 -1.075 0.000 0.658 175 V HN 0.412 nan 8.190 nan 0.000 0.455 176 I N -1.626 118.719 120.570 -0.374 0.000 3.883 176 I HA 0.472 4.636 4.170 -0.010 0.000 0.326 176 I C 1.058 177.122 176.117 -0.089 0.000 1.283 176 I CA -0.127 61.007 61.300 -0.277 0.000 1.161 176 I CB -0.276 37.610 38.000 -0.191 0.000 1.012 176 I HN 0.080 nan 8.210 nan 0.000 0.421 177 A N 1.711 124.539 122.820 0.012 0.000 2.445 177 A HA 0.615 4.929 4.320 -0.010 0.000 0.242 177 A C 0.607 178.372 177.584 0.302 0.000 1.075 177 A CA 0.412 52.596 52.037 0.245 0.000 0.777 177 A CB -0.072 19.180 19.000 0.419 0.000 1.013 177 A HN 0.508 nan 8.150 nan 0.000 0.493 178 G N -0.413 108.573 108.800 0.310 0.000 2.887 178 G HA2 0.493 4.447 3.960 -0.010 0.000 0.277 178 G HA3 0.493 4.447 3.960 -0.010 0.000 0.277 178 G C -0.092 174.970 174.900 0.271 0.000 1.346 178 G CA 0.267 45.456 45.100 0.149 0.000 1.058 178 G HN 0.689 nan 8.290 nan 0.000 0.535 179 D N -1.600 118.811 120.400 0.018 0.000 2.398 179 D HA 0.095 4.729 4.640 -0.010 0.000 0.210 179 D C 0.637 177.067 176.300 0.217 0.000 1.094 179 D CA -0.029 53.878 54.000 -0.154 0.000 0.839 179 D CB 0.186 40.712 40.800 -0.456 0.000 0.963 179 D HN 0.166 nan 8.370 nan 0.000 0.506 180 L N 1.009 122.422 121.223 0.316 0.000 2.325 180 L HA 0.636 4.970 4.340 -0.010 0.000 0.278 180 L C 0.464 177.588 176.870 0.424 0.000 1.023 180 L CA -1.408 53.639 54.840 0.345 0.000 0.811 180 L CB 1.733 43.921 42.059 0.214 0.000 1.249 180 L HN -0.066 nan 8.230 nan 0.000 0.431 181 A N 1.805 124.887 122.820 0.436 0.000 2.520 181 A HA 0.326 4.640 4.320 -0.010 0.000 0.235 181 A C 1.163 178.863 177.584 0.195 0.000 1.065 181 A CA 0.469 52.709 52.037 0.338 0.000 0.764 181 A CB 0.347 19.628 19.000 0.468 0.000 1.002 181 A HN 0.982 nan 8.150 nan 0.000 0.502 182 G N 0.014 108.877 108.800 0.105 0.000 2.683 182 G HA2 0.349 4.303 3.960 -0.010 0.000 0.213 182 G HA3 0.349 4.303 3.960 -0.010 0.000 0.213 182 G C 0.528 175.476 174.900 0.081 0.000 1.142 182 G CA 1.014 46.163 45.100 0.082 0.000 0.793 182 G HN 1.640 nan 8.290 nan 0.000 0.534 183 S N -2.012 113.743 115.700 0.093 0.000 2.537 183 S HA 0.641 5.104 4.470 -0.010 0.000 0.270 183 S C 0.639 175.299 174.600 0.100 0.000 1.142 183 S CA 0.171 58.415 58.200 0.073 0.000 0.870 183 S CB 1.484 64.704 63.200 0.034 0.000 1.112 183 S HN 0.283 nan 8.310 nan 0.000 0.466 184 G N 2.305 111.155 108.800 0.084 0.000 2.658 184 G HA2 -0.001 3.953 3.960 -0.010 0.000 0.217 184 G HA3 -0.001 3.953 3.960 -0.010 0.000 0.217 184 G C 1.153 176.084 174.900 0.051 0.000 1.319 184 G CA 0.690 45.847 45.100 0.095 0.000 0.885 184 G HN 0.865 nan 8.290 nan 0.000 0.553 185 N N 1.131 119.846 118.700 0.026 0.000 2.205 185 N HA -0.116 4.617 4.740 -0.010 0.000 0.186 185 N C 1.693 177.181 175.510 -0.036 0.000 1.015 185 N CA 2.193 55.243 53.050 0.001 0.000 0.862 185 N CB -1.186 37.303 38.487 0.004 0.000 0.986 185 N HN 0.388 nan 8.380 nan 0.000 0.429 186 T N -3.473 111.057 114.554 -0.041 0.000 3.235 186 T HA 0.069 4.412 4.350 -0.010 0.000 0.251 186 T C 0.302 174.896 174.700 -0.177 0.000 1.060 186 T CA 0.104 62.156 62.100 -0.079 0.000 0.949 186 T CB -1.606 67.239 68.868 -0.039 0.000 1.020 186 T HN 0.425 nan 8.240 nan 0.000 0.564 187 T N 0.539 114.948 114.554 -0.242 0.000 3.213 187 T HA -0.247 4.096 4.350 -0.010 0.000 0.427 187 T C -0.205 174.076 174.700 -0.698 0.000 0.772 187 T CA 0.374 62.093 62.100 -0.634 0.000 2.150 187 T CB -2.381 65.909 68.868 -0.964 0.000 1.655 187 T HN 0.701 nan 8.240 nan 0.000 0.584 188 N N 0.694 119.256 118.700 -0.230 0.000 2.443 188 N HA 0.472 5.206 4.740 -0.010 0.000 0.295 188 N C 0.494 175.969 175.510 -0.059 0.000 1.076 188 N CA -0.894 52.077 53.050 -0.130 0.000 0.919 188 N CB 1.110 39.566 38.487 -0.051 0.000 1.176 188 N HN 0.458 nan 8.380 nan 0.000 0.487 189 I N 1.067 121.477 120.570 -0.267 0.000 2.648 189 I HA 0.064 4.228 4.170 -0.010 0.000 0.284 189 I C 1.277 177.176 176.117 -0.364 0.000 1.153 189 I CA -0.008 60.806 61.300 -0.811 0.000 1.426 189 I CB 0.605 38.059 38.000 -0.910 0.000 1.381 189 I HN 0.438 nan 8.210 nan 0.000 0.571 190 G N 3.936 112.572 108.800 -0.274 0.000 2.389 190 G HA2 0.487 4.441 3.960 -0.010 0.000 0.317 190 G HA3 0.487 4.441 3.960 -0.010 0.000 0.317 190 G C -0.203 174.764 174.900 0.112 0.000 1.137 190 G CA -0.436 44.683 45.100 0.031 0.000 0.870 190 G HN 0.689 nan 8.290 nan 0.000 0.496 191 S N 0.879 116.698 115.700 0.198 0.000 2.694 191 S HA 0.606 5.069 4.470 -0.010 0.000 0.278 191 S C 0.717 175.437 174.600 0.200 0.000 1.152 191 S CA -0.764 57.587 58.200 0.252 0.000 1.010 191 S CB 0.624 64.112 63.200 0.480 0.000 1.104 191 S HN 0.932 nan 8.310 nan 0.000 0.547 192 I N -0.629 119.992 120.570 0.085 0.000 2.696 192 I HA 0.249 4.412 4.170 -0.010 0.000 0.284 192 I C 0.477 176.674 176.117 0.134 0.000 1.129 192 I CA -0.393 60.895 61.300 -0.021 0.000 1.410 192 I CB 0.233 38.061 38.000 -0.288 0.000 1.399 192 I HN 0.767 nan 8.210 nan 0.000 0.579 193 H N 5.414 124.486 119.070 0.003 0.000 2.787 193 H HA 0.673 5.217 4.556 -0.019 0.000 0.275 193 H C -0.838 174.468 175.328 -0.037 0.000 1.183 193 H CA -0.415 55.651 56.048 0.030 0.000 1.290 193 H CB 0.580 30.340 29.762 -0.004 0.000 1.438 193 H HN 0.906 nan 8.280 nan 0.000 0.487 194 A N 4.027 126.770 122.820 -0.128 0.000 2.552 194 A HA 0.348 4.662 4.320 -0.010 0.000 0.288 194 A C -1.342 176.194 177.584 -0.079 0.000 1.193 194 A CA -0.810 51.094 52.037 -0.222 0.000 0.713 194 A CB 1.053 19.896 19.000 -0.261 0.000 1.305 194 A HN 0.841 nan 8.150 nan 0.000 0.424 195 H N -0.637 118.458 119.070 0.042 0.000 2.582 195 H HA 0.269 4.817 4.556 -0.013 0.000 0.345 195 H C 0.647 176.131 175.328 0.259 0.000 1.104 195 H CA 0.599 56.716 56.048 0.114 0.000 1.390 195 H CB 0.603 30.394 29.762 0.049 0.000 1.461 195 H HN 0.724 nan 8.280 nan 0.000 0.551 196 Y N 3.017 123.496 120.300 0.298 0.000 2.172 196 Y HA -0.421 4.120 4.550 -0.015 0.000 0.280 196 Y C 2.349 178.374 175.900 0.208 0.000 1.209 196 Y CA 2.682 60.935 58.100 0.255 0.000 1.171 196 Y CB -0.368 38.181 38.460 0.148 0.000 0.965 196 Y HN 0.739 nan 8.280 nan 0.000 0.520 197 K N -0.035 120.467 120.400 0.170 0.000 2.097 197 K HA -0.167 4.147 4.320 -0.010 0.000 0.206 197 K C 1.626 178.158 176.600 -0.115 0.000 1.049 197 K CA 1.906 58.199 56.287 0.009 0.000 0.933 197 K CB -1.033 31.501 32.500 0.058 0.000 0.717 197 K HN 0.567 nan 8.250 nan 0.000 0.442 198 D N -0.682 119.661 120.400 -0.096 0.000 2.219 198 D HA -0.009 4.625 4.640 -0.010 0.000 0.205 198 D C 1.594 177.634 176.300 -0.433 0.000 0.970 198 D CA 0.692 54.545 54.000 -0.246 0.000 0.851 198 D CB -0.235 40.402 40.800 -0.271 0.000 0.943 198 D HN 0.521 nan 8.370 nan 0.000 0.488 199 F N 0.505 120.163 119.950 -0.487 0.000 2.163 199 F HA -0.115 4.419 4.527 0.012 0.000 0.297 199 F C 2.481 177.767 175.800 -0.857 0.000 1.094 199 F CA 0.511 58.028 58.000 -0.805 0.000 1.290 199 F CB -0.458 37.795 39.000 -1.245 0.000 1.017 199 F HN -0.174 nan 8.300 nan 0.000 0.483 200 V N -0.279 119.298 119.914 -0.561 0.000 2.358 200 V HA -0.230 3.884 4.120 -0.010 0.000 0.246 200 V C 2.357 178.272 176.094 -0.298 0.000 1.047 200 V CA 1.949 64.002 62.300 -0.412 0.000 1.035 200 V CB -0.520 31.116 31.823 -0.311 0.000 0.658 200 V HN 0.311 nan 8.190 nan 0.000 0.452 201 E N 0.463 120.504 120.200 -0.265 0.000 2.274 201 E HA -0.074 4.270 4.350 -0.010 0.000 0.194 201 E C 1.667 178.118 176.600 -0.248 0.000 0.996 201 E CA 0.835 57.107 56.400 -0.213 0.000 0.840 201 E CB -0.061 29.538 29.700 -0.168 0.000 0.772 201 E HN 0.672 nan 8.360 nan 0.000 0.491 202 G N 0.338 108.940 108.800 -0.329 0.000 2.182 202 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.248 202 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.248 202 G C 0.425 175.122 174.900 -0.338 0.000 1.042 202 G CA 0.642 45.521 45.100 -0.369 0.000 0.775 202 G HN 0.534 nan 8.290 nan 0.000 0.501 203 K N 0.267 120.478 120.400 -0.316 0.000 2.121 203 K HA 0.693 5.006 4.320 -0.010 0.000 0.235 203 K C 1.274 177.704 176.600 -0.284 0.000 1.200 203 K CA 0.959 57.094 56.287 -0.253 0.000 1.115 203 K CB 0.006 32.381 32.500 -0.209 0.000 1.474 203 K HN 1.508 nan 8.250 nan 0.000 0.295 204 G N 0.019 108.658 108.800 -0.268 0.000 2.543 204 G HA2 0.485 4.439 3.960 -0.010 0.000 0.267 204 G HA3 0.485 4.439 3.960 -0.010 0.000 0.267 204 G C 0.913 175.713 174.900 -0.166 0.000 1.406 204 G CA 0.127 45.085 45.100 -0.237 0.000 1.048 204 G HN 0.938 nan 8.290 nan 0.000 0.548 205 I N -4.003 116.458 120.570 -0.182 0.000 4.323 205 I HA 0.484 4.648 4.170 -0.010 0.000 0.328 205 I C -0.178 175.801 176.117 -0.230 0.000 1.310 205 I CA -0.396 60.753 61.300 -0.252 0.000 1.186 205 I CB 0.280 38.038 38.000 -0.404 0.000 1.130 205 I HN 0.039 nan 8.210 nan 0.000 0.411 206 F N 2.788 122.825 119.950 0.145 0.000 2.418 206 F HA 0.250 4.769 4.527 -0.013 0.000 0.341 206 F C 1.377 177.367 175.800 0.317 0.000 1.120 206 F CA -0.118 58.035 58.000 0.255 0.000 1.232 206 F CB 0.351 39.603 39.000 0.420 0.000 1.175 206 F HN -0.058 nan 8.300 nan 0.000 0.569 207 D N -0.111 120.552 120.400 0.438 0.000 2.234 207 D HA -0.004 4.629 4.640 -0.010 0.000 0.205 207 D C 0.485 176.931 176.300 0.242 0.000 0.962 207 D CA 1.040 55.213 54.000 0.290 0.000 0.855 207 D CB 0.204 41.122 40.800 0.197 0.000 0.951 207 D HN 0.448 nan 8.370 nan 0.000 0.500 208 S N -1.767 113.983 115.700 0.083 0.000 2.661 208 S HA 0.195 4.659 4.470 -0.010 0.000 0.268 208 S C 0.485 174.504 174.600 -0.969 0.000 1.162 208 S CA -0.845 57.042 58.200 -0.521 0.000 0.817 208 S CB 2.011 65.065 63.200 -0.243 0.000 1.141 208 S HN -0.089 nan 8.310 nan 0.000 0.477 209 E N 0.358 119.664 120.200 -1.489 0.000 2.208 209 E HA -0.143 4.200 4.350 -0.010 0.000 0.193 209 E C 1.239 177.689 176.600 -0.250 0.000 0.988 209 E CA 1.460 57.271 56.400 -0.982 0.000 0.828 209 E CB -0.234 28.860 29.700 -1.009 0.000 0.763 209 E HN 0.700 nan 8.360 nan 0.000 0.478 210 D N 0.440 120.705 120.400 -0.226 0.000 2.097 210 D HA -0.212 4.421 4.640 -0.010 0.000 0.195 210 D C 1.935 178.211 176.300 -0.039 0.000 0.989 210 D CA 1.387 55.344 54.000 -0.072 0.000 0.827 210 D CB 0.016 40.793 40.800 -0.039 0.000 0.966 210 D HN 0.214 nan 8.370 nan 0.000 0.456 211 E N -1.277 118.911 120.200 -0.020 0.000 2.072 211 E HA -0.178 4.165 4.350 -0.010 0.000 0.191 211 E C 1.890 178.342 176.600 -0.246 0.000 0.985 211 E CA 0.684 57.127 56.400 0.071 0.000 0.801 211 E CB -0.265 29.599 29.700 0.274 0.000 0.750 211 E HN 0.417 nan 8.360 nan 0.000 0.452 212 F N 1.392 120.958 119.950 -0.640 0.000 2.046 212 F HA -0.223 4.298 4.527 -0.011 0.000 0.297 212 F C 1.884 177.432 175.800 -0.419 0.000 1.123 212 F CA 1.511 58.817 58.000 -1.157 0.000 1.199 212 F CB -0.562 38.113 39.000 -0.541 0.000 0.972 212 F HN -0.014 nan 8.300 nan 0.000 0.474 213 L N 0.188 121.064 121.223 -0.578 0.000 2.012 213 L HA -0.253 4.081 4.340 -0.010 0.000 0.210 213 L C 2.291 178.970 176.870 -0.318 0.000 1.073 213 L CA 2.067 56.596 54.840 -0.518 0.000 0.748 213 L CB -0.841 41.140 42.059 -0.130 0.000 0.891 213 L HN 0.240 nan 8.230 nan 0.000 0.431 214 D N -1.167 119.126 120.400 -0.178 0.000 2.144 214 D HA -0.269 4.365 4.640 -0.010 0.000 0.199 214 D C 2.024 178.226 176.300 -0.163 0.000 0.984 214 D CA 1.054 55.027 54.000 -0.045 0.000 0.834 214 D CB -0.064 40.828 40.800 0.153 0.000 0.955 214 D HN 0.287 nan 8.370 nan 0.000 0.465 215 Y N -0.726 119.217 120.300 -0.595 0.000 2.165 215 Y HA -0.168 4.375 4.550 -0.010 0.000 0.286 215 Y C 1.607 177.095 175.900 -0.685 0.000 1.155 215 Y CA 1.741 59.289 58.100 -0.921 0.000 1.164 215 Y CB -0.474 37.364 38.460 -1.036 0.000 0.978 215 Y HN 0.099 nan 8.280 nan 0.000 0.513 216 W N -0.391 120.767 121.300 -0.237 0.000 2.518 216 W HA 0.044 4.701 4.660 -0.005 0.000 0.273 216 W C 2.412 178.762 176.519 -0.282 0.000 1.247 216 W CA 0.601 57.765 57.345 -0.301 0.000 1.288 216 W CB -0.127 29.089 29.460 -0.406 0.000 1.107 216 W HN -0.191 nan 8.180 nan 0.000 0.586 217 R N 0.301 120.741 120.500 -0.100 0.000 2.189 217 R HA -0.012 4.322 4.340 -0.010 0.000 0.218 217 R C 1.173 177.428 176.300 -0.074 0.000 1.074 217 R CA 1.033 57.085 56.100 -0.079 0.000 0.991 217 R CB -0.276 29.980 30.300 -0.074 0.000 0.883 217 R HN 0.104 nan 8.270 nan 0.000 0.457 218 N N -1.031 117.593 118.700 -0.127 0.000 2.204 218 N HA -0.046 4.687 4.740 -0.010 0.000 0.219 218 N C -0.975 174.277 175.510 -0.430 0.000 1.151 218 N CA -0.076 52.859 53.050 -0.191 0.000 0.867 218 N CB 0.646 39.049 38.487 -0.141 0.000 1.043 218 N HN 0.120 nan 8.380 nan 0.000 0.516 219 Y N 2.804 122.742 120.300 -0.605 0.000 2.402 219 Y HA 0.043 4.588 4.550 -0.009 0.000 0.333 219 Y C 0.372 175.912 175.900 -0.599 0.000 1.076 219 Y CA -0.206 57.382 58.100 -0.853 0.000 1.299 219 Y CB 0.473 38.371 38.460 -0.937 0.000 1.197 219 Y HN -0.092 nan 8.280 nan 0.000 0.517 220 E N 6.083 125.763 120.200 -0.866 0.000 2.354 220 E HA 0.045 4.389 4.350 -0.010 0.000 0.269 220 E C 0.875 177.240 176.600 -0.391 0.000 1.036 220 E CA -0.296 55.792 56.400 -0.520 0.000 0.876 220 E CB 0.837 30.219 29.700 -0.531 0.000 1.009 220 E HN 0.818 nan 8.360 nan 0.000 0.416 221 R N 0.635 121.113 120.500 -0.038 0.000 2.237 221 R HA -0.001 4.333 4.340 -0.010 0.000 0.219 221 R C 0.170 176.511 176.300 0.069 0.000 1.080 221 R CA 0.764 56.966 56.100 0.171 0.000 0.995 221 R CB -0.089 30.338 30.300 0.211 0.000 0.875 221 R HN 0.200 nan 8.270 nan 0.000 0.462 222 T N -0.375 114.140 114.554 -0.064 0.000 2.906 222 T HA 0.241 4.585 4.350 -0.010 0.000 0.295 222 T C 0.480 175.108 174.700 -0.120 0.000 1.075 222 T CA -0.703 61.366 62.100 -0.051 0.000 1.005 222 T CB 2.119 70.968 68.868 -0.032 0.000 1.136 222 T HN -0.091 nan 8.240 nan 0.000 0.498 223 S N 1.176 116.831 115.700 -0.075 0.000 2.359 223 S HA -0.206 4.258 4.470 -0.010 0.000 0.223 223 S C 2.857 177.394 174.600 -0.105 0.000 1.039 223 S CA 2.175 60.323 58.200 -0.088 0.000 1.042 223 S CB -0.747 62.431 63.200 -0.037 0.000 0.915 223 S HN 0.821 nan 8.310 nan 0.000 0.439 224 Q N 1.581 121.335 119.800 -0.077 0.000 2.029 224 Q HA -0.171 4.162 4.340 -0.010 0.000 0.209 224 Q C 2.170 178.108 176.000 -0.104 0.000 0.999 224 Q CA 2.020 57.779 55.803 -0.072 0.000 0.857 224 Q CB -1.364 27.343 28.738 -0.052 0.000 0.926 224 Q HN 0.428 nan 8.270 nan 0.000 0.415 225 L N 0.942 122.089 121.223 -0.127 0.000 1.944 225 L HA -0.246 4.088 4.340 -0.010 0.000 0.218 225 L C 2.749 179.477 176.870 -0.237 0.000 1.075 225 L CA 2.883 57.623 54.840 -0.166 0.000 0.767 225 L CB -1.452 40.498 42.059 -0.182 0.000 0.890 225 L HN 0.824 nan 8.230 nan 0.000 0.434 226 R N -0.154 120.143 120.500 -0.339 0.000 2.328 226 R HA -0.137 4.196 4.340 -0.010 0.000 0.207 226 R C 1.666 177.794 176.300 -0.288 0.000 1.056 226 R CA 1.236 57.060 56.100 -0.460 0.000 1.016 226 R CB -0.737 29.128 30.300 -0.726 0.000 0.872 226 R HN 0.320 nan 8.270 nan 0.000 0.471 227 N N 1.666 120.256 118.700 -0.184 0.000 2.289 227 N HA -0.152 4.582 4.740 -0.010 0.000 0.184 227 N C 0.465 175.929 175.510 -0.077 0.000 1.016 227 N CA 1.704 54.692 53.050 -0.103 0.000 0.872 227 N CB -0.128 38.316 38.487 -0.072 0.000 0.973 227 N HN 0.573 nan 8.380 nan 0.000 0.433 228 D N -0.767 119.575 120.400 -0.096 0.000 2.895 228 D HA 0.303 4.937 4.640 -0.010 0.000 0.258 228 D C 0.739 177.001 176.300 -0.064 0.000 1.311 228 D CA -0.316 53.653 54.000 -0.053 0.000 0.843 228 D CB -0.139 40.636 40.800 -0.042 0.000 1.055 228 D HN 0.318 nan 8.370 nan 0.000 0.486 229 K N -1.415 118.921 120.400 -0.105 0.000 3.037 229 K HA 0.269 4.583 4.320 -0.010 0.000 0.267 229 K C -1.364 175.212 176.600 -0.040 0.000 2.485 229 K CA 0.032 56.221 56.287 -0.162 0.000 1.453 229 K CB 1.088 33.280 32.500 -0.513 0.000 2.739 229 K HN 0.472 nan 8.250 nan 0.000 0.418 230 Y N -0.665 119.467 120.300 -0.280 0.000 2.522 230 Y HA 0.320 4.863 4.550 -0.012 0.000 0.326 230 Y C -0.664 175.103 175.900 -0.222 0.000 1.198 230 Y CA -0.770 57.216 58.100 -0.190 0.000 1.112 230 Y CB 0.220 38.587 38.460 -0.154 0.000 1.342 230 Y HN 0.234 nan 8.280 nan 0.000 0.460 231 N N 1.396 120.163 118.700 0.112 0.000 2.332 231 N HA 0.057 4.791 4.740 -0.010 0.000 0.190 231 N C -0.809 174.870 175.510 0.283 0.000 1.117 231 N CA 0.628 53.732 53.050 0.090 0.000 0.883 231 N CB 0.401 38.917 38.487 0.048 0.000 1.089 231 N HN 0.899 nan 8.380 nan 0.000 0.480 232 N N -0.710 118.185 118.700 0.326 0.000 3.157 232 N HA 0.156 4.889 4.740 -0.010 0.000 0.291 232 N C 0.333 176.056 175.510 0.355 0.000 1.515 232 N CA -0.743 52.490 53.050 0.304 0.000 0.807 232 N CB 0.481 39.059 38.487 0.151 0.000 1.672 232 N HN -0.156 nan 8.380 nan 0.000 0.592 233 I N 0.125 120.782 120.570 0.144 0.000 2.226 233 I HA -0.144 4.020 4.170 -0.010 0.000 0.245 233 I C 1.583 177.818 176.117 0.197 0.000 1.100 233 I CA 1.644 63.019 61.300 0.126 0.000 1.374 233 I CB -0.518 37.389 38.000 -0.155 0.000 1.057 233 I HN 0.633 nan 8.210 nan 0.000 0.413 234 S N 0.342 116.112 115.700 0.118 0.000 2.359 234 S HA -0.224 4.240 4.470 -0.010 0.000 0.224 234 S C 1.852 176.524 174.600 0.120 0.000 1.035 234 S CA 1.734 59.992 58.200 0.097 0.000 1.018 234 S CB -0.472 62.766 63.200 0.062 0.000 0.876 234 S HN 0.563 nan 8.310 nan 0.000 0.448 235 E N -0.176 120.116 120.200 0.153 0.000 2.153 235 E HA -0.179 4.165 4.350 -0.010 0.000 0.194 235 E C 1.864 178.571 176.600 0.178 0.000 0.988 235 E CA 1.133 57.637 56.400 0.174 0.000 0.811 235 E CB -0.247 29.574 29.700 0.201 0.000 0.746 235 E HN 0.690 nan 8.360 nan 0.000 0.466 236 Y N 1.847 122.118 120.300 -0.048 0.000 2.181 236 Y HA -0.152 4.393 4.550 -0.009 0.000 0.288 236 Y C 2.048 177.948 175.900 -0.000 0.000 1.146 236 Y CA 1.490 59.346 58.100 -0.407 0.000 1.164 236 Y CB -0.031 38.099 38.460 -0.550 0.000 0.982 236 Y HN -0.198 nan 8.280 nan 0.000 0.515 237 R N 0.185 120.634 120.500 -0.084 0.000 2.115 237 R HA -0.166 4.167 4.340 -0.010 0.000 0.230 237 R C 2.246 178.517 176.300 -0.048 0.000 1.111 237 R CA 1.203 57.225 56.100 -0.131 0.000 0.976 237 R CB -0.443 29.878 30.300 0.036 0.000 0.870 237 R HN 0.461 nan 8.270 nan 0.000 0.445 238 N N 0.088 118.816 118.700 0.048 0.000 2.216 238 N HA -0.181 4.553 4.740 -0.010 0.000 0.183 238 N C 1.573 177.185 175.510 0.170 0.000 1.017 238 N CA 0.931 54.058 53.050 0.128 0.000 0.861 238 N CB -0.050 38.516 38.487 0.132 0.000 0.986 238 N HN 0.266 nan 8.380 nan 0.000 0.428 239 W N 1.922 123.181 121.300 -0.068 0.000 2.363 239 W HA -0.068 4.587 4.660 -0.009 0.000 0.296 239 W C 1.922 178.350 176.519 -0.152 0.000 1.212 239 W CA 0.745 58.047 57.345 -0.072 0.000 1.260 239 W CB -0.217 29.231 29.460 -0.019 0.000 1.131 239 W HN -0.022 nan 8.180 nan 0.000 0.530 240 I N 0.164 120.589 120.570 -0.243 0.000 2.179 240 I HA -0.302 3.862 4.170 -0.010 0.000 0.242 240 I C 2.331 178.276 176.117 -0.286 0.000 1.088 240 I CA 1.779 62.834 61.300 -0.408 0.000 1.357 240 I CB -1.928 35.862 38.000 -0.350 0.000 1.051 240 I HN 0.144 nan 8.210 nan 0.000 0.409 241 Y N 2.747 122.916 120.300 -0.218 0.000 2.151 241 Y HA -0.237 4.307 4.550 -0.011 0.000 0.284 241 Y C 2.591 178.391 175.900 -0.166 0.000 1.166 241 Y CA 1.726 59.733 58.100 -0.155 0.000 1.163 241 Y CB -0.510 37.893 38.460 -0.096 0.000 0.974 241 Y HN 0.073 nan 8.280 nan 0.000 0.511 242 R N 0.218 120.438 120.500 -0.465 0.000 2.328 242 R HA 0.059 4.393 4.340 -0.010 0.000 0.207 242 R C 1.173 177.189 176.300 -0.472 0.000 1.056 242 R CA 0.786 56.581 56.100 -0.507 0.000 1.016 242 R CB -0.553 29.618 30.300 -0.214 0.000 0.872 242 R HN 0.630 nan 8.270 nan 0.000 0.471 243 G N 1.550 110.049 108.800 -0.502 0.000 2.164 243 G HA2 -0.285 3.668 3.960 -0.010 0.000 0.212 243 G HA3 -0.285 3.668 3.960 -0.010 0.000 0.212 243 G C -0.143 174.419 174.900 -0.564 0.000 1.031 243 G CA -0.210 44.624 45.100 -0.443 0.000 0.730 243 G HN 0.347 nan 8.290 nan 0.000 0.501 244 R N -2.553 117.360 120.500 -0.979 0.000 3.336 244 R HA -0.107 4.226 4.340 -0.010 0.000 0.260 244 R C 0.583 176.368 176.300 -0.859 0.000 1.032 244 R CA 2.187 57.305 56.100 -1.637 0.000 0.693 244 R CB -2.509 27.200 30.300 -0.986 0.000 1.134 244 R HN 1.952 nan 8.270 nan 0.000 0.433 245 K N 0.000 119.986 120.400 -0.690 0.000 2.780 245 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 245 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 245 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543