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 1rid_1_B DATA FIRST_RESID 1 DATA SEQUENCE CcTIPSRPIN MKFKNSVETD ANANYNIGDT IEYLcLPGYR KQKMGPIYAK DATA SEQUENCE cTGTGWTLFN QcIKRRcPSP RDIDNGQLDI GGVDFGSSIT YScNSGYHLI DATA SEQUENCE GESKSYcELG STGSMVWNPE APIcESVKcQ SPPSISNGRH NGYEDFYTDG DATA SEQUENCE SVVTYScNSG YSLIGNSGVL cSGGEWSDPP TcQIVKcPHP TISNGYLSSG DATA SEQUENCE FKRSYSYNDN VDFKcKYGYK LSGSSSSTcS PGNTWKPELP KcVR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.843 174.990 -0.245 0.000 1.270 1 C CA 0.000 58.941 59.018 -0.129 0.000 1.963 1 C CB 0.000 27.678 27.740 -0.103 0.000 2.134 2 c N 2.033 120.437 118.600 -0.326 0.000 2.351 2 c HA 0.888 5.458 4.570 -0.001 0.000 0.359 2 c C 1.001 174.834 174.090 -0.428 0.000 1.193 2 c CA 0.283 56.323 56.329 -0.482 0.000 2.270 2 c CB 1.391 43.564 42.510 -0.561 0.000 2.369 2 c HN 0.996 nan 8.230 nan 0.000 0.553 3 T N 2.078 116.347 114.554 -0.476 0.000 2.876 3 T HA 0.514 4.863 4.350 -0.001 0.000 0.277 3 T C 0.068 174.767 174.700 -0.001 0.000 0.997 3 T CA -0.504 61.455 62.100 -0.234 0.000 0.966 3 T CB 0.519 69.266 68.868 -0.202 0.000 1.312 3 T HN 0.722 nan 8.240 nan 0.000 0.598 4 I N 0.030 120.664 120.570 0.107 0.000 3.060 4 I HA 0.366 4.535 4.170 -0.001 0.000 0.285 4 I C -2.156 174.186 176.117 0.374 0.000 1.190 4 I CA -1.753 59.663 61.300 0.193 0.000 1.363 4 I CB -0.514 37.550 38.000 0.106 0.000 1.396 4 I HN 0.344 nan 8.210 nan 0.000 0.607 5 P HA 0.106 nan 4.420 nan 0.000 0.275 5 P C -0.644 176.673 177.300 0.027 0.000 1.270 5 P CA -0.470 62.685 63.100 0.091 0.000 0.791 5 P CB 0.233 31.953 31.700 0.034 0.000 1.089 6 S N -1.371 114.264 115.700 -0.108 0.000 2.585 6 S HA 0.190 4.660 4.470 -0.001 0.000 0.273 6 S C 1.204 175.762 174.600 -0.070 0.000 1.339 6 S CA -0.562 57.571 58.200 -0.112 0.000 1.028 6 S CB 1.249 64.320 63.200 -0.215 0.000 0.906 6 S HN 0.329 nan 8.310 nan 0.000 0.528 7 R N 0.891 121.358 120.500 -0.054 0.000 2.074 7 R HA 0.259 4.599 4.340 -0.001 0.000 0.218 7 R C -1.640 174.623 176.300 -0.061 0.000 1.137 7 R CA 0.192 56.271 56.100 -0.035 0.000 0.998 7 R CB -2.375 27.921 30.300 -0.007 0.000 0.895 7 R HN 0.797 nan 8.270 nan 0.000 0.442 8 P HA -0.050 nan 4.420 nan 0.000 0.264 8 P C -0.523 176.707 177.300 -0.117 0.000 1.156 8 P CA 0.856 63.898 63.100 -0.098 0.000 0.756 8 P CB 0.030 31.654 31.700 -0.126 0.000 0.764 9 I N 2.390 122.921 120.570 -0.064 0.000 2.440 9 I HA 0.167 4.337 4.170 -0.001 0.000 0.294 9 I C 0.543 176.634 176.117 -0.043 0.000 0.995 9 I CA -0.570 60.712 61.300 -0.030 0.000 1.306 9 I CB 0.351 38.357 38.000 0.011 0.000 1.407 9 I HN 0.373 nan 8.210 nan 0.000 0.501 10 N N 5.696 124.376 118.700 -0.033 0.000 2.621 10 N HA -0.154 4.586 4.740 -0.001 0.000 0.269 10 N C -0.911 174.507 175.510 -0.153 0.000 1.154 10 N CA 0.738 53.761 53.050 -0.045 0.000 0.696 10 N CB -0.413 38.128 38.487 0.090 0.000 0.878 10 N HN 0.668 nan 8.380 nan 0.000 0.550 11 M N 0.026 119.425 119.600 -0.334 0.000 3.079 11 M HA 0.274 4.754 4.480 -0.001 0.000 0.277 11 M C -0.832 175.129 176.300 -0.564 0.000 1.317 11 M CA -0.807 54.244 55.300 -0.414 0.000 0.793 11 M CB 1.696 34.056 32.600 -0.400 0.000 1.690 11 M HN 0.136 nan 8.290 nan 0.000 0.451 12 K N 0.808 120.905 120.400 -0.505 0.000 2.218 12 K HA 0.496 4.816 4.320 -0.001 0.000 0.276 12 K C -1.651 174.694 176.600 -0.425 0.000 1.022 12 K CA -0.086 55.981 56.287 -0.367 0.000 0.946 12 K CB 0.532 32.835 32.500 -0.328 0.000 1.000 12 K HN 0.295 nan 8.250 nan 0.000 0.468 13 F N 0.902 120.849 119.950 -0.004 0.000 2.541 13 F HA 0.386 4.913 4.527 -0.001 0.000 0.331 13 F C 0.004 175.872 175.800 0.113 0.000 1.057 13 F CA -1.013 57.012 58.000 0.041 0.000 0.975 13 F CB 1.937 40.925 39.000 -0.020 0.000 1.246 13 F HN 0.326 nan 8.300 nan 0.000 0.484 14 K N 1.673 122.232 120.400 0.265 0.000 2.339 14 K HA 0.473 4.792 4.320 -0.001 0.000 0.264 14 K C -1.567 175.069 176.600 0.060 0.000 0.986 14 K CA -0.758 55.583 56.287 0.090 0.000 0.866 14 K CB 0.892 33.369 32.500 -0.038 0.000 1.103 14 K HN 0.507 nan 8.250 nan 0.000 0.441 15 N N 1.001 119.718 118.700 0.028 0.000 2.751 15 N HA 0.127 4.867 4.740 -0.001 0.000 0.238 15 N C -1.767 173.733 175.510 -0.017 0.000 1.351 15 N CA -0.843 52.209 53.050 0.004 0.000 0.751 15 N CB 1.445 39.935 38.487 0.005 0.000 1.342 15 N HN 0.466 nan 8.380 nan 0.000 0.540 16 S N -1.612 114.067 115.700 -0.035 0.000 2.533 16 S HA 0.370 4.840 4.470 -0.001 0.000 0.271 16 S C -0.252 174.322 174.600 -0.044 0.000 1.143 16 S CA -0.954 57.217 58.200 -0.049 0.000 0.891 16 S CB 1.335 64.485 63.200 -0.085 0.000 1.105 16 S HN 0.121 nan 8.310 nan 0.000 0.468 17 V N 2.156 122.047 119.914 -0.037 0.000 3.056 17 V HA -0.043 4.077 4.120 -0.001 0.000 0.256 17 V C 0.376 176.454 176.094 -0.026 0.000 0.952 17 V CA 1.628 63.912 62.300 -0.028 0.000 1.141 17 V CB -1.837 29.970 31.823 -0.026 0.000 0.814 17 V HN 1.058 nan 8.190 nan 0.000 0.463 18 E N 1.350 121.539 120.200 -0.019 0.000 2.254 18 E HA -0.023 4.327 4.350 -0.001 0.000 0.191 18 E C -0.311 176.287 176.600 -0.004 0.000 1.178 18 E CA 0.009 56.403 56.400 -0.010 0.000 0.442 18 E CB -0.440 29.252 29.700 -0.013 0.000 0.798 18 E HN 0.577 nan 8.360 nan 0.000 0.456 19 T N 1.222 115.775 114.554 -0.002 0.000 3.029 19 T HA 0.314 4.664 4.350 -0.001 0.000 0.346 19 T C -0.478 174.230 174.700 0.013 0.000 1.211 19 T CA -0.553 61.550 62.100 0.004 0.000 1.009 19 T CB 0.349 69.216 68.868 -0.001 0.000 1.084 19 T HN 0.094 nan 8.240 nan 0.000 0.536 20 D N 0.873 121.288 120.400 0.024 0.000 2.449 20 D HA 0.596 5.236 4.640 -0.001 0.000 0.250 20 D C 1.069 177.394 176.300 0.041 0.000 1.050 20 D CA -0.671 53.348 54.000 0.032 0.000 1.024 20 D CB 1.977 42.800 40.800 0.040 0.000 1.218 20 D HN 0.384 nan 8.370 nan 0.000 0.566 21 A N 0.776 123.622 122.820 0.043 0.000 1.861 21 A HA -0.017 4.303 4.320 -0.001 0.000 0.212 21 A C 0.850 178.474 177.584 0.067 0.000 1.199 21 A CA 0.804 52.870 52.037 0.048 0.000 0.613 21 A CB -0.057 18.967 19.000 0.040 0.000 0.846 21 A HN 0.441 nan 8.150 nan 0.000 0.446 22 N N 0.116 118.866 118.700 0.083 0.000 2.437 22 N HA 0.562 5.302 4.740 -0.001 0.000 0.259 22 N C 0.020 175.616 175.510 0.143 0.000 0.983 22 N CA 0.576 53.705 53.050 0.131 0.000 0.937 22 N CB 1.628 40.216 38.487 0.168 0.000 1.122 22 N HN 0.432 nan 8.380 nan 0.000 0.499 23 A N 2.923 125.831 122.820 0.147 0.000 3.596 23 A HA 0.356 4.676 4.320 -0.001 0.000 0.189 23 A C 0.319 178.016 177.584 0.188 0.000 1.478 23 A CA -0.397 51.726 52.037 0.143 0.000 1.680 23 A CB -0.093 18.974 19.000 0.112 0.000 1.562 23 A HN 0.577 nan 8.150 nan 0.000 0.575 24 N N -0.261 118.537 118.700 0.164 0.000 2.293 24 N HA 0.117 4.857 4.740 -0.001 0.000 0.253 24 N C -0.873 174.660 175.510 0.037 0.000 1.248 24 N CA 1.120 54.253 53.050 0.138 0.000 0.845 24 N CB 0.242 38.831 38.487 0.169 0.000 1.073 24 N HN 0.549 nan 8.380 nan 0.000 0.464 25 Y N 0.348 120.636 120.300 -0.020 0.000 3.288 25 Y HA 0.200 4.750 4.550 -0.001 0.000 0.283 25 Y C 0.187 176.047 175.900 -0.067 0.000 1.866 25 Y CA -0.708 57.367 58.100 -0.042 0.000 0.808 25 Y CB 0.593 39.039 38.460 -0.024 0.000 1.331 25 Y HN 0.579 nan 8.280 nan 0.000 0.664 26 N N -0.192 118.597 118.700 0.149 0.000 2.314 26 N HA 0.476 5.216 4.740 -0.001 0.000 0.304 26 N C -1.482 174.048 175.510 0.033 0.000 1.073 26 N CA -0.639 52.434 53.050 0.038 0.000 0.822 26 N CB 1.696 40.199 38.487 0.026 0.000 1.280 26 N HN 0.511 nan 8.380 nan 0.000 0.489 27 I N 0.371 120.944 120.570 0.005 0.000 7.277 27 I HA -0.197 3.973 4.170 -0.001 0.000 0.126 27 I C 0.299 176.424 176.117 0.015 0.000 1.720 27 I CA 1.142 62.444 61.300 0.004 0.000 2.268 27 I CB -1.458 36.543 38.000 0.001 0.000 3.404 27 I HN 1.090 nan 8.210 nan 0.000 0.234 28 G N 3.008 111.820 108.800 0.020 0.000 3.069 28 G HA2 0.228 4.187 3.960 -0.001 0.000 0.235 28 G HA3 0.228 4.187 3.960 -0.001 0.000 0.235 28 G C -1.037 173.887 174.900 0.039 0.000 3.841 28 G CA -0.681 44.435 45.100 0.026 0.000 0.498 28 G HN 0.461 nan 8.290 nan 0.000 0.354 29 D N 1.431 121.856 120.400 0.042 0.000 2.613 29 D HA 0.404 5.044 4.640 -0.001 0.000 0.230 29 D C -0.905 175.436 176.300 0.067 0.000 1.365 29 D CA -0.275 53.765 54.000 0.067 0.000 0.976 29 D CB 1.959 42.816 40.800 0.095 0.000 1.415 29 D HN 0.084 nan 8.370 nan 0.000 0.589 30 T N 2.241 116.819 114.554 0.040 0.000 2.985 30 T HA 0.466 4.816 4.350 -0.001 0.000 0.315 30 T C 0.180 174.855 174.700 -0.043 0.000 1.001 30 T CA -0.428 61.681 62.100 0.016 0.000 1.016 30 T CB 0.741 69.613 68.868 0.006 0.000 0.993 30 T HN 0.236 nan 8.240 nan 0.000 0.454 31 I N 1.678 122.194 120.570 -0.089 0.000 2.474 31 I HA 0.512 4.682 4.170 -0.001 0.000 0.294 31 I C 0.181 176.083 176.117 -0.358 0.000 1.005 31 I CA -0.994 60.172 61.300 -0.223 0.000 1.113 31 I CB 1.989 39.809 38.000 -0.301 0.000 1.289 31 I HN 0.393 nan 8.210 nan 0.000 0.436 32 E N 4.048 124.011 120.200 -0.395 0.000 2.214 32 E HA 0.477 4.827 4.350 -0.001 0.000 0.274 32 E C -1.611 174.806 176.600 -0.304 0.000 0.977 32 E CA -0.709 55.406 56.400 -0.476 0.000 0.827 32 E CB 1.791 31.094 29.700 -0.661 0.000 1.130 32 E HN 0.367 nan 8.360 nan 0.000 0.394 33 Y N 0.939 121.301 120.300 0.104 0.000 2.446 33 Y HA 0.467 5.017 4.550 -0.001 0.000 0.338 33 Y C -0.126 175.826 175.900 0.087 0.000 1.055 33 Y CA -0.719 57.427 58.100 0.076 0.000 1.101 33 Y CB 1.139 39.636 38.460 0.063 0.000 1.221 33 Y HN 0.270 nan 8.280 nan 0.000 0.460 34 L N 2.090 123.458 121.223 0.242 0.000 2.386 34 L HA 0.604 4.944 4.340 -0.001 0.000 0.271 34 L C -0.987 175.960 176.870 0.128 0.000 0.993 34 L CA -0.462 54.472 54.840 0.156 0.000 0.819 34 L CB 1.801 43.926 42.059 0.110 0.000 1.294 34 L HN 0.695 nan 8.230 nan 0.000 0.414 35 c N 2.019 120.670 118.600 0.086 0.000 2.505 35 c HA 0.581 5.151 4.570 -0.001 0.000 0.358 35 c C 0.282 174.395 174.090 0.039 0.000 1.226 35 c CA -0.930 55.415 56.329 0.027 0.000 1.900 35 c CB 1.579 44.111 42.510 0.036 0.000 2.306 35 c HN 0.598 nan 8.230 nan 0.000 0.512 36 L N 1.049 122.252 121.223 -0.033 0.000 2.466 36 L HA 0.328 4.668 4.340 -0.001 0.000 0.257 36 L C -1.561 175.408 176.870 0.165 0.000 1.189 36 L CA -1.157 53.709 54.840 0.044 0.000 0.813 36 L CB -0.885 41.160 42.059 -0.022 0.000 1.118 36 L HN 0.383 nan 8.230 nan 0.000 0.471 37 P HA -0.222 nan 4.420 nan 0.000 0.214 37 P C 0.579 177.961 177.300 0.136 0.000 1.099 37 P CA 1.900 65.073 63.100 0.120 0.000 0.976 37 P CB -0.113 31.644 31.700 0.095 0.000 0.774 38 G N -2.010 106.878 108.800 0.146 0.000 3.102 38 G HA2 0.470 4.429 3.960 -0.001 0.000 0.345 38 G HA3 0.470 4.429 3.960 -0.001 0.000 0.345 38 G C -1.464 173.470 174.900 0.056 0.000 1.200 38 G CA 0.094 45.240 45.100 0.078 0.000 1.163 38 G HN 0.087 nan 8.290 nan 0.000 0.465 39 Y N 1.177 121.485 120.300 0.013 0.000 2.479 39 Y HA 0.532 5.082 4.550 -0.001 0.000 0.338 39 Y C 0.104 175.994 175.900 -0.018 0.000 1.055 39 Y CA -1.063 57.035 58.100 -0.002 0.000 1.023 39 Y CB 2.015 40.478 38.460 0.005 0.000 1.287 39 Y HN 0.319 nan 8.280 nan 0.000 0.447 40 R N 2.204 122.764 120.500 0.100 0.000 2.856 40 R HA 0.569 4.909 4.340 -0.001 0.000 0.258 40 R C -0.719 175.577 176.300 -0.007 0.000 1.066 40 R CA -1.115 54.991 56.100 0.009 0.000 1.045 40 R CB 1.585 31.857 30.300 -0.046 0.000 1.178 40 R HN 0.644 nan 8.270 nan 0.000 0.499 41 K N 1.047 121.389 120.400 -0.096 0.000 2.177 41 K HA 0.284 4.604 4.320 -0.001 0.000 0.238 41 K C 0.179 176.710 176.600 -0.115 0.000 1.015 41 K CA -0.760 55.459 56.287 -0.115 0.000 0.922 41 K CB 0.857 33.257 32.500 -0.167 0.000 1.127 41 K HN 0.249 nan 8.250 nan 0.000 0.469 42 Q N 0.941 120.673 119.800 -0.112 0.000 2.306 42 Q HA 0.275 4.615 4.340 -0.001 0.000 0.269 42 Q C -1.030 174.909 176.000 -0.101 0.000 1.053 42 Q CA -0.771 54.971 55.803 -0.100 0.000 0.879 42 Q CB 1.860 30.545 28.738 -0.089 0.000 1.344 42 Q HN 0.353 nan 8.270 nan 0.000 0.464 43 K N 0.612 120.955 120.400 -0.094 0.000 2.237 43 K HA 0.387 4.706 4.320 -0.001 0.000 0.270 43 K C -0.656 175.891 176.600 -0.087 0.000 1.015 43 K CA -0.098 56.137 56.287 -0.086 0.000 0.949 43 K CB 0.274 32.725 32.500 -0.081 0.000 0.976 43 K HN 0.437 nan 8.250 nan 0.000 0.472 44 M N 0.666 120.232 119.600 -0.056 0.000 3.941 44 M HA 0.007 4.487 4.480 -0.001 0.000 0.159 44 M C -0.314 176.053 176.300 0.112 0.000 1.509 44 M CA 0.997 56.286 55.300 -0.018 0.000 1.063 44 M CB -1.415 31.077 32.600 -0.180 0.000 1.339 44 M HN 0.882 nan 8.290 nan 0.000 0.307 45 G N 2.252 111.110 108.800 0.096 0.000 2.344 45 G HA2 0.304 4.263 3.960 -0.001 0.000 0.252 45 G HA3 0.304 4.263 3.960 -0.001 0.000 0.252 45 G C -2.168 172.725 174.900 -0.012 0.000 1.415 45 G CA -0.355 44.798 45.100 0.090 0.000 1.224 45 G HN 0.398 nan 8.290 nan 0.000 0.616 46 P HA 0.062 nan 4.420 nan 0.000 0.215 46 P C 1.407 178.637 177.300 -0.117 0.000 1.157 46 P CA 1.061 64.123 63.100 -0.062 0.000 0.856 46 P CB 0.167 31.848 31.700 -0.032 0.000 0.786 47 I N -5.327 115.192 120.570 -0.084 0.000 3.501 47 I HA 0.388 4.558 4.170 -0.001 0.000 0.297 47 I C 0.669 176.711 176.117 -0.125 0.000 1.199 47 I CA -1.432 59.800 61.300 -0.113 0.000 0.987 47 I CB 0.056 38.063 38.000 0.011 0.000 1.365 47 I HN -0.256 nan 8.210 nan 0.000 0.574 48 Y N 0.872 121.200 120.300 0.047 0.000 2.230 48 Y HA 0.466 5.016 4.550 -0.001 0.000 0.354 48 Y C 0.983 176.901 175.900 0.029 0.000 1.343 48 Y CA -0.127 57.999 58.100 0.042 0.000 1.693 48 Y CB 0.236 38.680 38.460 -0.027 0.000 1.553 48 Y HN 0.656 nan 8.280 nan 0.000 0.599 49 A N 1.515 124.406 122.820 0.118 0.000 2.491 49 A HA 0.276 4.596 4.320 -0.001 0.000 0.261 49 A C -0.194 177.461 177.584 0.117 0.000 1.101 49 A CA -0.199 51.877 52.037 0.065 0.000 0.772 49 A CB -0.419 18.441 19.000 -0.233 0.000 1.043 49 A HN 0.649 nan 8.150 nan 0.000 0.501 50 K N 1.231 121.737 120.400 0.177 0.000 2.371 50 K HA 0.494 4.814 4.320 -0.001 0.000 0.251 50 K C -1.363 175.346 176.600 0.181 0.000 0.934 50 K CA -0.505 55.872 56.287 0.150 0.000 0.798 50 K CB 2.165 34.715 32.500 0.083 0.000 1.204 50 K HN 0.716 nan 8.250 nan 0.000 0.427 51 c N 2.187 120.839 118.600 0.088 0.000 2.322 51 c HA 0.647 5.217 4.570 -0.001 0.000 0.324 51 c C -0.460 173.569 174.090 -0.102 0.000 1.284 51 c CA 0.071 56.359 56.329 -0.068 0.000 1.606 51 c CB 0.207 42.622 42.510 -0.159 0.000 2.251 51 c HN 0.774 nan 8.230 nan 0.000 0.502 52 T N 3.915 118.379 114.554 -0.151 0.000 2.893 52 T HA 0.576 4.926 4.350 -0.001 0.000 0.291 52 T C 0.145 174.740 174.700 -0.176 0.000 1.028 52 T CA -0.248 61.776 62.100 -0.125 0.000 0.995 52 T CB 1.658 70.473 68.868 -0.088 0.000 1.051 52 T HN 0.989 nan 8.240 nan 0.000 0.470 53 G N 1.015 109.733 108.800 -0.138 0.000 2.394 53 G HA2 0.475 4.435 3.960 -0.001 0.000 0.298 53 G HA3 0.475 4.435 3.960 -0.001 0.000 0.298 53 G C 0.689 175.515 174.900 -0.125 0.000 1.087 53 G CA 0.246 45.258 45.100 -0.148 0.000 1.035 53 G HN 1.021 nan 8.290 nan 0.000 0.420 54 T N -0.486 113.977 114.554 -0.152 0.000 4.132 54 T HA 0.102 4.452 4.350 -0.001 0.000 0.337 54 T C 0.797 175.412 174.700 -0.142 0.000 1.192 54 T CA 0.547 62.577 62.100 -0.116 0.000 1.665 54 T CB -0.681 68.142 68.868 -0.075 0.000 0.895 54 T HN 1.814 nan 8.240 nan 0.000 0.558 55 G N -0.319 108.373 108.800 -0.180 0.000 2.663 55 G HA2 0.521 4.480 3.960 -0.001 0.000 0.299 55 G HA3 0.521 4.480 3.960 -0.001 0.000 0.299 55 G C -2.180 172.567 174.900 -0.254 0.000 1.372 55 G CA -0.969 44.017 45.100 -0.191 0.000 0.781 55 G HN 0.288 nan 8.290 nan 0.000 0.491 56 W N 1.059 122.284 121.300 -0.124 0.000 2.287 56 W HA 0.507 5.167 4.660 0.000 0.000 0.313 56 W C 0.229 176.595 176.519 -0.256 0.000 1.267 56 W CA -0.048 57.214 57.345 -0.138 0.000 1.201 56 W CB 1.477 30.881 29.460 -0.093 0.000 1.196 56 W HN 0.365 nan 8.180 nan 0.000 0.536 57 T N 4.285 118.837 114.554 -0.004 0.000 2.779 57 T HA 0.584 4.934 4.350 -0.001 0.000 0.280 57 T C -0.557 174.082 174.700 -0.101 0.000 0.987 57 T CA -0.816 61.190 62.100 -0.156 0.000 0.966 57 T CB 0.575 69.381 68.868 -0.104 0.000 0.933 57 T HN 0.435 nan 8.240 nan 0.000 0.442 58 L N 2.241 123.316 121.223 -0.247 0.000 2.648 58 L HA -0.136 4.203 4.340 -0.001 0.000 0.643 58 L C -0.254 176.604 176.870 -0.019 0.000 1.007 58 L CA -0.603 54.185 54.840 -0.086 0.000 1.346 58 L CB -1.913 40.170 42.059 0.040 0.000 1.929 58 L HN 0.686 nan 8.230 nan 0.000 0.915 59 F N 2.152 122.129 119.950 0.046 0.000 2.613 59 F HA -0.100 4.427 4.527 -0.001 0.000 0.309 59 F C 1.533 177.296 175.800 -0.062 0.000 1.056 59 F CA 1.182 59.183 58.000 0.001 0.000 1.286 59 F CB 0.056 39.041 39.000 -0.025 0.000 0.976 59 F HN 0.710 nan 8.300 nan 0.000 0.646 60 N N 1.558 120.291 118.700 0.054 0.000 2.346 60 N HA 0.416 5.155 4.740 -0.001 0.000 0.289 60 N C -1.623 173.757 175.510 -0.216 0.000 1.027 60 N CA -0.842 52.053 53.050 -0.257 0.000 0.864 60 N CB 2.494 40.636 38.487 -0.574 0.000 1.370 60 N HN 0.759 nan 8.380 nan 0.000 0.481 61 Q N 1.264 120.919 119.800 -0.242 0.000 2.352 61 Q HA 0.329 4.668 4.340 -0.001 0.000 0.270 61 Q C -2.033 173.867 176.000 -0.167 0.000 1.006 61 Q CA -0.701 54.992 55.803 -0.184 0.000 0.880 61 Q CB 2.577 31.246 28.738 -0.115 0.000 1.392 61 Q HN 0.792 nan 8.270 nan 0.000 0.401 62 c N 5.193 123.718 118.600 -0.125 0.000 2.364 62 c HA 0.868 5.438 4.570 -0.001 0.000 0.324 62 c C -0.476 173.708 174.090 0.156 0.000 1.234 62 c CA -0.260 56.059 56.329 -0.016 0.000 1.417 62 c CB -0.642 41.805 42.510 -0.104 0.000 2.101 62 c HN 0.812 nan 8.230 nan 0.000 0.466 63 I N 1.948 122.607 120.570 0.148 0.000 3.673 63 I HA 0.691 4.861 4.170 -0.001 0.000 0.294 63 I C -1.197 174.877 176.117 -0.073 0.000 1.163 63 I CA -0.966 60.373 61.300 0.065 0.000 1.138 63 I CB 1.512 39.508 38.000 -0.008 0.000 1.348 63 I HN 0.441 nan 8.210 nan 0.000 0.455 64 K N 1.123 121.433 120.400 -0.149 0.000 2.640 64 K HA 0.615 4.935 4.320 -0.001 0.000 0.245 64 K C -1.477 175.060 176.600 -0.104 0.000 0.962 64 K CA -0.523 55.659 56.287 -0.174 0.000 0.896 64 K CB 1.344 33.664 32.500 -0.300 0.000 1.147 64 K HN 0.687 nan 8.250 nan 0.000 0.445 65 R N 2.790 123.246 120.500 -0.074 0.000 2.560 65 R HA 0.284 4.623 4.340 -0.001 0.000 0.267 65 R C -1.242 175.033 176.300 -0.041 0.000 1.150 65 R CA -0.763 55.304 56.100 -0.054 0.000 0.997 65 R CB 1.441 31.708 30.300 -0.055 0.000 1.250 65 R HN 0.504 nan 8.270 nan 0.000 0.433 66 R N 0.610 121.097 120.500 -0.021 0.000 2.719 66 R HA 0.517 4.856 4.340 -0.001 0.000 0.233 66 R C -0.546 175.736 176.300 -0.031 0.000 1.257 66 R CA -0.410 55.689 56.100 -0.002 0.000 1.109 66 R CB 0.729 31.044 30.300 0.025 0.000 1.447 66 R HN 0.447 nan 8.270 nan 0.000 0.537 67 c N 2.582 121.151 118.600 -0.051 0.000 2.388 67 c HA 0.577 5.147 4.570 -0.001 0.000 0.362 67 c C -1.897 172.196 174.090 0.004 0.000 1.266 67 c CA -1.771 54.462 56.329 -0.160 0.000 2.028 67 c CB 0.038 42.289 42.510 -0.432 0.000 2.440 67 c HN 0.583 nan 8.230 nan 0.000 0.547 68 P HA 0.187 nan 4.420 nan 0.000 0.277 68 P C -0.511 177.032 177.300 0.404 0.000 1.276 68 P CA -0.055 63.186 63.100 0.235 0.000 0.788 68 P CB 0.239 32.078 31.700 0.233 0.000 1.114 69 S N -0.346 115.510 115.700 0.261 0.000 2.579 69 S HA 0.269 4.739 4.470 -0.001 0.000 0.275 69 S C -2.095 172.590 174.600 0.142 0.000 1.345 69 S CA -0.875 57.443 58.200 0.196 0.000 1.031 69 S CB -1.043 62.212 63.200 0.091 0.000 0.892 69 S HN 0.337 nan 8.310 nan 0.000 0.529 70 P HA 0.158 nan 4.420 nan 0.000 0.276 70 P C -0.297 176.855 177.300 -0.246 0.000 1.243 70 P CA -0.482 62.420 63.100 -0.330 0.000 0.768 70 P CB 0.346 31.866 31.700 -0.301 0.000 0.856 71 R N 2.480 122.782 120.500 -0.328 0.000 2.473 71 R HA 0.115 4.455 4.340 -0.001 0.000 0.315 71 R C -0.780 175.460 176.300 -0.100 0.000 0.972 71 R CA 0.502 56.497 56.100 -0.175 0.000 1.047 71 R CB -0.377 29.817 30.300 -0.178 0.000 0.932 71 R HN 0.419 nan 8.270 nan 0.000 0.411 72 D N 4.220 124.581 120.400 -0.065 0.000 2.396 72 D HA 0.174 4.813 4.640 -0.001 0.000 0.225 72 D C 0.255 176.540 176.300 -0.026 0.000 1.121 72 D CA -0.364 53.611 54.000 -0.041 0.000 0.853 72 D CB 1.119 41.898 40.800 -0.036 0.000 1.043 72 D HN 0.418 nan 8.370 nan 0.000 0.500 73 I N 1.147 121.707 120.570 -0.017 0.000 3.932 73 I HA 0.037 4.206 4.170 -0.001 0.000 0.256 73 I C 1.438 177.537 176.117 -0.030 0.000 1.408 73 I CA -0.154 61.129 61.300 -0.028 0.000 0.882 73 I CB 0.896 38.871 38.000 -0.042 0.000 1.657 73 I HN 0.198 nan 8.210 nan 0.000 0.733 74 D N 0.284 120.651 120.400 -0.055 0.000 2.201 74 D HA 0.017 4.657 4.640 -0.001 0.000 0.209 74 D C -0.103 176.116 176.300 -0.136 0.000 0.961 74 D CA 1.085 55.050 54.000 -0.059 0.000 0.861 74 D CB 0.141 40.906 40.800 -0.058 0.000 0.997 74 D HN 0.361 nan 8.370 nan 0.000 0.486 75 N N -0.066 118.485 118.700 -0.247 0.000 2.573 75 N HA 0.438 5.178 4.740 -0.001 0.000 0.262 75 N C -0.898 174.469 175.510 -0.238 0.000 1.029 75 N CA 0.048 52.861 53.050 -0.394 0.000 0.882 75 N CB 2.130 40.066 38.487 -0.918 0.000 1.204 75 N HN 0.036 nan 8.380 nan 0.000 0.519 76 G N 1.607 110.351 108.800 -0.093 0.000 2.174 76 G HA2 0.143 4.103 3.960 -0.001 0.000 0.312 76 G HA3 0.143 4.103 3.960 -0.001 0.000 0.312 76 G C -1.612 173.272 174.900 -0.026 0.000 1.663 76 G CA -0.553 44.599 45.100 0.086 0.000 0.920 76 G HN 0.350 nan 8.290 nan 0.000 0.664 77 Q N 0.836 120.562 119.800 -0.124 0.000 2.347 77 Q HA 0.672 5.012 4.340 -0.001 0.000 0.271 77 Q C -0.507 175.279 176.000 -0.357 0.000 1.064 77 Q CA -1.120 54.549 55.803 -0.224 0.000 0.800 77 Q CB 2.749 31.421 28.738 -0.110 0.000 1.304 77 Q HN 0.623 nan 8.270 nan 0.000 0.438 78 L N -0.259 120.724 121.223 -0.401 0.000 2.381 78 L HA 0.656 4.996 4.340 -0.001 0.000 0.268 78 L C -0.836 175.911 176.870 -0.206 0.000 0.997 78 L CA -0.672 53.948 54.840 -0.366 0.000 0.818 78 L CB 1.713 43.467 42.059 -0.509 0.000 1.310 78 L HN 0.630 nan 8.230 nan 0.000 0.416 79 D N 3.907 124.221 120.400 -0.143 0.000 2.683 79 D HA 0.467 5.107 4.640 -0.001 0.000 0.309 79 D C -0.551 175.706 176.300 -0.073 0.000 1.238 79 D CA 0.001 53.946 54.000 -0.093 0.000 0.936 79 D CB 1.243 42.001 40.800 -0.069 0.000 1.001 79 D HN 0.288 nan 8.370 nan 0.000 0.505 80 I N 0.399 120.926 120.570 -0.073 0.000 2.533 80 I HA 0.265 4.435 4.170 -0.001 0.000 0.290 80 I C 1.436 177.533 176.117 -0.034 0.000 1.056 80 I CA -0.801 60.471 61.300 -0.046 0.000 1.057 80 I CB 1.362 39.343 38.000 -0.033 0.000 1.240 80 I HN 0.088 nan 8.210 nan 0.000 0.423 81 G N 4.733 113.522 108.800 -0.019 0.000 2.620 81 G HA2 0.278 4.238 3.960 -0.001 0.000 0.180 81 G HA3 0.278 4.238 3.960 -0.001 0.000 0.180 81 G C 0.375 175.280 174.900 0.008 0.000 1.545 81 G CA 0.581 45.676 45.100 -0.009 0.000 0.866 81 G HN 0.792 nan 8.290 nan 0.000 0.432 82 G N -1.878 106.933 108.800 0.019 0.000 2.482 82 G HA2 0.552 4.512 3.960 -0.001 0.000 0.317 82 G HA3 0.552 4.512 3.960 -0.001 0.000 0.317 82 G C -1.869 173.057 174.900 0.043 0.000 1.241 82 G CA -0.210 44.915 45.100 0.040 0.000 0.967 82 G HN 0.841 nan 8.290 nan 0.000 0.482 83 V N 0.763 120.718 119.914 0.069 0.000 3.049 83 V HA 0.451 4.570 4.120 -0.001 0.000 0.309 83 V C -0.519 175.602 176.094 0.044 0.000 1.148 83 V CA -0.676 61.650 62.300 0.043 0.000 0.990 83 V CB 2.259 34.106 31.823 0.040 0.000 1.039 83 V HN 0.851 nan 8.190 nan 0.000 0.430 84 D N 3.174 123.589 120.400 0.024 0.000 2.267 84 D HA 0.139 4.779 4.640 -0.001 0.000 0.258 84 D C -0.250 176.100 176.300 0.084 0.000 1.207 84 D CA 1.316 55.353 54.000 0.061 0.000 0.954 84 D CB 0.309 41.164 40.800 0.092 0.000 0.975 84 D HN 0.475 nan 8.370 nan 0.000 0.371 85 F N -0.821 119.104 119.950 -0.041 0.000 2.646 85 F HA 0.616 5.143 4.527 -0.000 0.000 0.364 85 F C -0.398 175.387 175.800 -0.024 0.000 1.137 85 F CA -0.661 57.302 58.000 -0.062 0.000 1.085 85 F CB 1.671 40.637 39.000 -0.056 0.000 1.331 85 F HN 0.195 nan 8.300 nan 0.000 0.472 86 G N 2.956 111.518 108.800 -0.397 0.000 2.823 86 G HA2 0.466 4.426 3.960 -0.001 0.000 0.235 86 G HA3 0.466 4.426 3.960 -0.001 0.000 0.235 86 G C -1.219 173.528 174.900 -0.256 0.000 3.696 86 G CA -0.258 44.481 45.100 -0.603 0.000 0.652 86 G HN 1.578 nan 8.290 nan 0.000 0.431 87 S N -1.246 114.394 115.700 -0.100 0.000 2.611 87 S HA 0.848 5.318 4.470 -0.001 0.000 0.270 87 S C -0.609 173.971 174.600 -0.033 0.000 1.131 87 S CA -0.006 58.165 58.200 -0.048 0.000 0.826 87 S CB 1.517 64.698 63.200 -0.032 0.000 1.095 87 S HN 1.894 nan 8.310 nan 0.000 0.461 88 S N 1.378 117.020 115.700 -0.096 0.000 2.502 88 S HA 0.771 5.241 4.470 -0.001 0.000 0.304 88 S C -0.273 174.235 174.600 -0.155 0.000 1.097 88 S CA -0.924 57.107 58.200 -0.281 0.000 1.045 88 S CB 0.805 63.800 63.200 -0.342 0.000 1.019 88 S HN 0.997 nan 8.310 nan 0.000 0.481 89 I N 1.374 121.870 120.570 -0.122 0.000 2.377 89 I HA 0.497 4.667 4.170 -0.001 0.000 0.293 89 I C -0.294 175.799 176.117 -0.040 0.000 0.987 89 I CA -0.655 60.614 61.300 -0.051 0.000 1.185 89 I CB 0.453 38.450 38.000 -0.006 0.000 1.341 89 I HN 0.569 nan 8.210 nan 0.000 0.455 90 T N 5.477 119.989 114.554 -0.070 0.000 2.797 90 T HA 0.516 4.865 4.350 -0.001 0.000 0.279 90 T C -0.714 173.955 174.700 -0.051 0.000 0.991 90 T CA -0.254 61.837 62.100 -0.015 0.000 0.979 90 T CB 0.941 69.791 68.868 -0.029 0.000 0.943 90 T HN 0.294 nan 8.240 nan 0.000 0.444 91 Y N 2.200 122.464 120.300 -0.060 0.000 2.330 91 Y HA 0.472 5.021 4.550 -0.001 0.000 0.336 91 Y C 0.847 176.712 175.900 -0.059 0.000 1.036 91 Y CA -0.518 57.541 58.100 -0.069 0.000 1.125 91 Y CB 1.368 39.782 38.460 -0.077 0.000 1.194 91 Y HN 0.696 nan 8.280 nan 0.000 0.469 92 S N 2.519 118.233 115.700 0.023 0.000 2.502 92 S HA 0.818 5.288 4.470 -0.001 0.000 0.304 92 S C -0.909 173.686 174.600 -0.008 0.000 1.097 92 S CA -0.656 57.546 58.200 0.003 0.000 1.045 92 S CB 1.012 64.197 63.200 -0.025 0.000 1.019 92 S HN 0.618 nan 8.310 nan 0.000 0.481 93 c N 2.308 120.898 118.600 -0.016 0.000 2.971 93 c HA 0.639 5.208 4.570 -0.001 0.000 0.310 93 c C -0.102 173.987 174.090 -0.002 0.000 1.285 93 c CA -0.833 55.459 56.329 -0.060 0.000 1.593 93 c CB 1.605 44.047 42.510 -0.112 0.000 2.076 93 c HN 1.032 nan 8.230 nan 0.000 0.472 94 N N 0.583 119.304 118.700 0.035 0.000 2.498 94 N HA 0.334 5.074 4.740 -0.001 0.000 0.287 94 N C -0.246 175.339 175.510 0.125 0.000 1.097 94 N CA -0.078 53.037 53.050 0.107 0.000 0.973 94 N CB 0.718 39.318 38.487 0.188 0.000 1.153 94 N HN 0.771 nan 8.380 nan 0.000 0.472 95 S N 0.121 115.871 115.700 0.082 0.000 3.361 95 S HA 0.243 4.713 4.470 -0.001 0.000 0.396 95 S C 0.950 175.578 174.600 0.047 0.000 1.165 95 S CA 0.316 58.542 58.200 0.044 0.000 1.192 95 S CB -0.780 62.441 63.200 0.035 0.000 0.843 95 S HN 0.842 nan 8.310 nan 0.000 0.528 96 G N 2.696 111.493 108.800 -0.005 0.000 2.201 96 G HA2 0.113 4.073 3.960 -0.001 0.000 0.102 96 G HA3 0.113 4.073 3.960 -0.001 0.000 0.102 96 G C -0.710 174.125 174.900 -0.108 0.000 0.833 96 G CA -0.584 44.478 45.100 -0.063 0.000 1.207 96 G HN 0.585 nan 8.290 nan 0.000 0.435 97 Y N 3.202 123.415 120.300 -0.144 0.000 2.788 97 Y HA 0.382 4.932 4.550 -0.001 0.000 0.341 97 Y C 1.172 176.958 175.900 -0.190 0.000 1.258 97 Y CA 0.454 58.482 58.100 -0.120 0.000 1.503 97 Y CB 0.146 38.536 38.460 -0.118 0.000 1.325 97 Y HN 0.279 nan 8.280 nan 0.000 0.614 98 H N 2.364 121.503 119.070 0.115 0.000 2.573 98 H HA 0.414 4.970 4.556 -0.001 0.000 0.351 98 H C -0.726 174.616 175.328 0.023 0.000 1.163 98 H CA -0.938 55.141 56.048 0.051 0.000 1.205 98 H CB 1.665 31.440 29.762 0.022 0.000 1.605 98 H HN 0.464 nan 8.280 nan 0.000 0.525 99 L N 3.396 124.693 121.223 0.123 0.000 2.305 99 L HA 0.247 4.587 4.340 -0.001 0.000 0.281 99 L C 0.220 177.106 176.870 0.026 0.000 1.085 99 L CA -0.312 54.545 54.840 0.028 0.000 0.813 99 L CB 0.491 42.545 42.059 -0.008 0.000 1.157 99 L HN 0.351 nan 8.230 nan 0.000 0.436 100 I N 3.451 124.014 120.570 -0.012 0.000 2.310 100 I HA 0.668 4.838 4.170 -0.001 0.000 0.287 100 I C 0.663 176.759 176.117 -0.035 0.000 1.073 100 I CA -0.034 61.257 61.300 -0.015 0.000 1.216 100 I CB 0.561 38.551 38.000 -0.016 0.000 1.415 100 I HN 0.753 nan 8.210 nan 0.000 0.480 101 G N 4.040 112.828 108.800 -0.021 0.000 2.368 101 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.302 101 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.302 101 G C -1.402 173.498 174.900 -0.001 0.000 1.329 101 G CA -0.884 44.205 45.100 -0.018 0.000 0.935 101 G HN 0.409 nan 8.290 nan 0.000 0.590 102 E N -0.086 120.124 120.200 0.016 0.000 2.418 102 E HA 0.330 4.679 4.350 -0.001 0.000 0.261 102 E C -0.075 176.549 176.600 0.041 0.000 1.070 102 E CA 0.251 56.673 56.400 0.038 0.000 0.931 102 E CB 1.179 30.915 29.700 0.060 0.000 0.954 102 E HN 0.476 nan 8.360 nan 0.000 0.439 103 S N 4.079 119.810 115.700 0.053 0.000 2.543 103 S HA 0.330 4.800 4.470 -0.001 0.000 0.299 103 S C -0.846 173.798 174.600 0.073 0.000 1.125 103 S CA -0.363 57.869 58.200 0.053 0.000 1.098 103 S CB -0.335 62.896 63.200 0.051 0.000 1.063 103 S HN 0.418 nan 8.310 nan 0.000 0.493 104 K N 1.930 122.378 120.400 0.081 0.000 2.806 104 K HA 0.084 4.403 4.320 -0.001 0.000 0.293 104 K C -1.702 174.951 176.600 0.087 0.000 1.135 104 K CA -0.284 56.042 56.287 0.066 0.000 0.960 104 K CB 1.064 33.631 32.500 0.111 0.000 1.374 104 K HN 0.379 nan 8.250 nan 0.000 0.400 105 S N 2.357 118.079 115.700 0.037 0.000 2.498 105 S HA 0.599 5.069 4.470 -0.001 0.000 0.317 105 S C -1.462 173.203 174.600 0.108 0.000 1.090 105 S CA -0.473 57.818 58.200 0.152 0.000 1.089 105 S CB 0.404 63.765 63.200 0.268 0.000 0.997 105 S HN 0.360 nan 8.310 nan 0.000 0.470 106 Y N 0.238 120.710 120.300 0.287 0.000 2.602 106 Y HA 0.536 5.086 4.550 -0.000 0.000 0.342 106 Y C 0.336 176.373 175.900 0.228 0.000 1.029 106 Y CA -0.859 57.381 58.100 0.233 0.000 1.080 106 Y CB 1.144 39.676 38.460 0.119 0.000 1.284 106 Y HN 0.623 nan 8.280 nan 0.000 0.485 107 c N 2.507 121.200 118.600 0.155 0.000 2.365 107 c HA 0.377 4.947 4.570 -0.001 0.000 0.351 107 c C -0.044 174.023 174.090 -0.038 0.000 1.240 107 c CA -0.501 55.696 56.329 -0.219 0.000 2.062 107 c CB -0.185 41.941 42.510 -0.641 0.000 2.387 107 c HN 0.696 nan 8.230 nan 0.000 0.537 108 E N 2.808 122.974 120.200 -0.056 0.000 2.392 108 E HA 0.237 4.587 4.350 -0.001 0.000 0.264 108 E C -0.714 175.857 176.600 -0.047 0.000 1.024 108 E CA 0.141 56.526 56.400 -0.025 0.000 0.903 108 E CB 0.850 30.540 29.700 -0.017 0.000 0.963 108 E HN 0.602 nan 8.360 nan 0.000 0.432 109 L N -0.603 120.596 121.223 -0.039 0.000 2.305 109 L HA 0.611 4.950 4.340 -0.001 0.000 0.284 109 L C 0.839 177.674 176.870 -0.059 0.000 1.013 109 L CA -0.400 54.413 54.840 -0.046 0.000 0.819 109 L CB 1.773 43.813 42.059 -0.031 0.000 1.227 109 L HN 0.452 nan 8.230 nan 0.000 0.417 110 G N 0.476 109.229 108.800 -0.078 0.000 2.727 110 G HA2 0.316 4.275 3.960 -0.001 0.000 0.203 110 G HA3 0.316 4.275 3.960 -0.001 0.000 0.203 110 G C 0.627 175.473 174.900 -0.090 0.000 1.117 110 G CA 0.957 46.013 45.100 -0.075 0.000 0.817 110 G HN 0.722 nan 8.290 nan 0.000 0.553 111 S N -2.154 113.463 115.700 -0.138 0.000 5.444 111 S HA 0.201 4.671 4.470 -0.001 0.000 0.141 111 S C 1.393 175.823 174.600 -0.283 0.000 1.258 111 S CA 1.208 59.296 58.200 -0.187 0.000 1.126 111 S CB -0.113 62.984 63.200 -0.173 0.000 2.053 111 S HN 0.108 nan 8.310 nan 0.000 0.692 112 T N 0.931 115.244 114.554 -0.401 0.000 3.075 112 T HA 0.315 4.665 4.350 -0.001 0.000 0.251 112 T C 1.737 175.915 174.700 -0.871 0.000 0.979 112 T CA 0.603 62.221 62.100 -0.803 0.000 1.033 112 T CB -0.885 67.549 68.868 -0.723 0.000 1.104 112 T HN 0.584 nan 8.240 nan 0.000 0.473 113 G N 1.991 110.528 108.800 -0.437 0.000 2.875 113 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.220 113 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.220 113 G C 0.323 175.114 174.900 -0.182 0.000 1.293 113 G CA 1.265 46.209 45.100 -0.259 0.000 0.789 113 G HN 0.670 nan 8.290 nan 0.000 0.677 114 S N -3.134 112.483 115.700 -0.139 0.000 2.802 114 S HA 0.365 4.835 4.470 -0.001 0.000 0.272 114 S C -0.809 173.726 174.600 -0.109 0.000 0.788 114 S CA -0.447 57.691 58.200 -0.103 0.000 1.016 114 S CB 0.500 63.650 63.200 -0.083 0.000 1.278 114 S HN 0.553 nan 8.310 nan 0.000 0.494 115 M N 1.330 120.853 119.600 -0.128 0.000 3.262 115 M HA 0.618 5.097 4.480 -0.001 0.000 0.297 115 M C -0.902 175.320 176.300 -0.130 0.000 1.356 115 M CA -0.635 54.603 55.300 -0.104 0.000 0.757 115 M CB 1.459 34.011 32.600 -0.080 0.000 1.851 115 M HN 0.597 nan 8.290 nan 0.000 0.428 116 V N -0.062 119.813 119.914 -0.065 0.000 3.133 116 V HA 0.121 4.240 4.120 -0.001 0.000 0.305 116 V C -0.442 175.647 176.094 -0.009 0.000 1.084 116 V CA -0.541 61.755 62.300 -0.008 0.000 1.089 116 V CB 0.211 32.075 31.823 0.068 0.000 1.073 116 V HN 0.785 nan 8.190 nan 0.000 0.477 117 W N 1.280 122.606 121.300 0.043 0.000 2.079 117 W HA 0.214 4.873 4.660 -0.000 0.000 0.354 117 W C 1.482 178.031 176.519 0.051 0.000 1.302 117 W CA 0.268 57.648 57.345 0.058 0.000 1.281 117 W CB 0.091 29.585 29.460 0.058 0.000 1.165 117 W HN 0.646 nan 8.180 nan 0.000 0.603 118 N N 1.361 120.277 118.700 0.361 0.000 2.234 118 N HA 0.086 4.826 4.740 -0.001 0.000 0.217 118 N C -2.012 173.606 175.510 0.180 0.000 1.028 118 N CA 0.099 53.281 53.050 0.220 0.000 1.080 118 N CB -1.417 37.186 38.487 0.193 0.000 1.341 118 N HN 0.015 nan 8.380 nan 0.000 0.574 119 P HA 0.151 nan 4.420 nan 0.000 0.270 119 P C -0.087 177.203 177.300 -0.017 0.000 1.242 119 P CA 0.651 63.775 63.100 0.040 0.000 0.768 119 P CB 1.277 32.975 31.700 -0.005 0.000 0.820 120 E N 2.504 122.688 120.200 -0.026 0.000 2.783 120 E HA 0.048 4.398 4.350 -0.001 0.000 0.205 120 E C 1.563 178.124 176.600 -0.065 0.000 0.955 120 E CA 0.330 56.694 56.400 -0.060 0.000 1.594 120 E CB 0.049 29.754 29.700 0.007 0.000 1.686 120 E HN 0.270 nan 8.360 nan 0.000 0.902 121 A N 2.322 125.122 122.820 -0.034 0.000 1.978 121 A HA 0.009 4.329 4.320 -0.001 0.000 0.220 121 A C -1.304 176.249 177.584 -0.052 0.000 1.170 121 A CA 0.793 52.811 52.037 -0.032 0.000 0.636 121 A CB -1.417 17.574 19.000 -0.015 0.000 0.810 121 A HN 0.200 nan 8.150 nan 0.000 0.448 122 P HA 0.490 nan 4.420 nan 0.000 0.287 122 P C -0.863 176.359 177.300 -0.131 0.000 1.281 122 P CA -0.145 62.903 63.100 -0.087 0.000 0.781 122 P CB 1.023 32.670 31.700 -0.088 0.000 0.903 123 I N 2.003 122.514 120.570 -0.099 0.000 3.023 123 I HA 0.406 4.575 4.170 -0.001 0.000 0.312 123 I C 0.054 176.119 176.117 -0.086 0.000 1.056 123 I CA -1.087 60.148 61.300 -0.109 0.000 1.033 123 I CB 1.041 38.996 38.000 -0.075 0.000 1.233 123 I HN 0.292 nan 8.210 nan 0.000 0.462 124 c N 2.645 121.184 118.600 -0.103 0.000 2.246 124 c HA 0.747 5.317 4.570 -0.001 0.000 0.329 124 c C -0.095 174.016 174.090 0.035 0.000 1.221 124 c CA 0.384 56.671 56.329 -0.070 0.000 1.697 124 c CB -1.548 40.860 42.510 -0.169 0.000 2.312 124 c HN 0.912 nan 8.230 nan 0.000 0.509 125 E N 2.197 122.494 120.200 0.162 0.000 2.388 125 E HA 0.403 4.753 4.350 -0.001 0.000 0.269 125 E C -1.108 175.571 176.600 0.132 0.000 1.172 125 E CA -0.320 56.220 56.400 0.233 0.000 0.887 125 E CB 1.609 31.384 29.700 0.124 0.000 1.544 125 E HN 0.716 nan 8.360 nan 0.000 0.451 126 S N 0.592 116.318 115.700 0.042 0.000 3.787 126 S HA -0.085 4.385 4.470 -0.001 0.000 0.779 126 S C -1.139 173.469 174.600 0.014 0.000 0.453 126 S CA 0.332 58.543 58.200 0.018 0.000 1.412 126 S CB -0.946 62.278 63.200 0.041 0.000 0.793 126 S HN 1.240 nan 8.310 nan 0.000 1.065 127 V N 2.408 122.270 119.914 -0.086 0.000 3.906 127 V HA -0.116 4.004 4.120 -0.001 0.000 0.429 127 V C -0.238 175.712 176.094 -0.239 0.000 0.673 127 V CA 2.020 64.245 62.300 -0.126 0.000 1.832 127 V CB -1.093 30.701 31.823 -0.049 0.000 2.254 127 V HN 1.361 nan 8.190 nan 0.000 0.488 128 K N 3.830 123.995 120.400 -0.393 0.000 2.522 128 K HA 0.950 5.269 4.320 -0.001 0.000 0.275 128 K C -1.185 175.112 176.600 -0.506 0.000 1.006 128 K CA -0.600 55.288 56.287 -0.665 0.000 0.890 128 K CB 2.058 33.640 32.500 -1.529 0.000 1.475 128 K HN 0.222 nan 8.250 nan 0.000 0.441 129 c N 0.907 119.236 118.600 -0.451 0.000 2.482 129 c HA 0.505 5.074 4.570 -0.001 0.000 0.317 129 c C -0.704 173.294 174.090 -0.154 0.000 1.197 129 c CA -0.397 55.726 56.329 -0.344 0.000 1.432 129 c CB 1.502 43.888 42.510 -0.206 0.000 2.062 129 c HN 0.803 nan 8.230 nan 0.000 0.471 130 Q N 0.381 120.125 119.800 -0.093 0.000 2.293 130 Q HA 0.447 4.787 4.340 -0.001 0.000 0.216 130 Q C -0.080 176.161 176.000 0.403 0.000 1.003 130 Q CA -0.389 55.577 55.803 0.272 0.000 0.995 130 Q CB 1.330 30.195 28.738 0.212 0.000 1.172 130 Q HN 0.719 nan 8.270 nan 0.000 0.518 131 S N 1.266 117.216 115.700 0.418 0.000 2.499 131 S HA 0.242 4.711 4.470 -0.001 0.000 0.275 131 S C -2.317 172.289 174.600 0.011 0.000 1.257 131 S CA -1.342 56.868 58.200 0.016 0.000 1.050 131 S CB 0.179 63.248 63.200 -0.219 0.000 0.937 131 S HN 0.174 nan 8.310 nan 0.000 0.490 132 P HA 0.049 nan 4.420 nan 0.000 0.259 132 P C -2.415 174.641 177.300 -0.406 0.000 1.155 132 P CA -0.586 62.225 63.100 -0.482 0.000 0.759 132 P CB -0.356 30.921 31.700 -0.704 0.000 0.753 133 P HA 0.014 nan 4.420 nan 0.000 0.271 133 P C -0.334 176.934 177.300 -0.054 0.000 1.216 133 P CA -0.063 62.956 63.100 -0.135 0.000 0.771 133 P CB 0.365 31.987 31.700 -0.129 0.000 0.864 134 S N 3.491 119.194 115.700 0.004 0.000 2.498 134 S HA 0.252 4.721 4.470 -0.001 0.000 0.281 134 S C 0.706 175.308 174.600 0.003 0.000 1.265 134 S CA -0.714 57.525 58.200 0.066 0.000 1.071 134 S CB -0.478 62.763 63.200 0.067 0.000 0.894 134 S HN 0.514 nan 8.310 nan 0.000 0.491 135 I N 1.096 121.660 120.570 -0.011 0.000 3.432 135 I HA 0.333 4.503 4.170 -0.001 0.000 0.291 135 I C 1.356 177.414 176.117 -0.099 0.000 1.127 135 I CA -0.621 60.606 61.300 -0.121 0.000 0.962 135 I CB 0.203 38.045 38.000 -0.263 0.000 1.550 135 I HN 0.584 nan 8.210 nan 0.000 0.736 136 S N 1.052 116.675 115.700 -0.129 0.000 2.398 136 S HA -0.172 4.298 4.470 -0.001 0.000 0.220 136 S C 0.501 175.029 174.600 -0.119 0.000 1.038 136 S CA 1.786 59.920 58.200 -0.109 0.000 1.080 136 S CB -0.664 62.467 63.200 -0.114 0.000 1.039 136 S HN 0.760 nan 8.310 nan 0.000 0.419 137 N N 0.607 119.185 118.700 -0.202 0.000 2.682 137 N HA 0.587 5.326 4.740 -0.001 0.000 0.252 137 N C -0.606 174.739 175.510 -0.275 0.000 1.081 137 N CA -0.035 52.878 53.050 -0.229 0.000 0.844 137 N CB 1.636 39.947 38.487 -0.294 0.000 1.167 137 N HN 0.432 nan 8.380 nan 0.000 0.523 138 G N 0.879 109.602 108.800 -0.129 0.000 2.616 138 G HA2 0.517 4.477 3.960 -0.001 0.000 0.294 138 G HA3 0.517 4.477 3.960 -0.001 0.000 0.294 138 G C -1.403 173.520 174.900 0.038 0.000 1.489 138 G CA -0.743 44.323 45.100 -0.055 0.000 0.836 138 G HN 0.248 nan 8.290 nan 0.000 0.527 139 R N -0.641 119.893 120.500 0.057 0.000 2.832 139 R HA 0.691 5.030 4.340 -0.001 0.000 0.271 139 R C -0.541 175.775 176.300 0.028 0.000 0.996 139 R CA -0.989 55.112 56.100 0.001 0.000 0.977 139 R CB 1.423 31.677 30.300 -0.076 0.000 1.168 139 R HN 0.870 nan 8.270 nan 0.000 0.482 140 H N -1.166 117.845 119.070 -0.097 0.000 2.481 140 H HA 0.528 5.084 4.556 -0.001 0.000 0.333 140 H C -0.889 174.332 175.328 -0.179 0.000 1.066 140 H CA -0.779 55.112 56.048 -0.262 0.000 1.209 140 H CB 0.998 30.522 29.762 -0.397 0.000 1.445 140 H HN 0.224 nan 8.280 nan 0.000 0.488 141 N N 2.558 121.197 118.700 -0.103 0.000 2.399 141 N HA 0.469 5.209 4.740 -0.001 0.000 0.280 141 N C -0.888 174.582 175.510 -0.067 0.000 1.008 141 N CA -0.506 52.483 53.050 -0.101 0.000 0.894 141 N CB 2.214 40.632 38.487 -0.114 0.000 1.273 141 N HN 0.941 nan 8.380 nan 0.000 0.486 142 G N 0.847 109.632 108.800 -0.026 0.000 2.690 142 G HA2 0.344 4.304 3.960 -0.001 0.000 0.293 142 G HA3 0.344 4.304 3.960 -0.001 0.000 0.293 142 G C -0.257 174.642 174.900 -0.002 0.000 1.399 142 G CA -0.343 44.795 45.100 0.064 0.000 0.890 142 G HN 0.407 nan 8.290 nan 0.000 0.485 143 Y N 0.202 120.543 120.300 0.068 0.000 2.089 143 Y HA -0.017 4.532 4.550 -0.001 0.000 0.282 143 Y C 2.290 178.242 175.900 0.087 0.000 1.139 143 Y CA 1.853 59.975 58.100 0.037 0.000 1.123 143 Y CB 0.154 38.598 38.460 -0.025 0.000 0.980 143 Y HN 0.644 nan 8.280 nan 0.000 0.493 144 E N -0.034 120.375 120.200 0.348 0.000 3.341 144 E HA 0.163 4.512 4.350 -0.001 0.000 0.310 144 E C -0.324 176.402 176.600 0.209 0.000 0.616 144 E CA -0.300 56.254 56.400 0.256 0.000 2.067 144 E CB 0.128 29.975 29.700 0.245 0.000 2.001 144 E HN 0.114 nan 8.360 nan 0.000 0.503 145 D N -0.377 120.076 120.400 0.089 0.000 2.995 145 D HA 0.250 4.890 4.640 -0.001 0.000 0.208 145 D C 0.043 176.171 176.300 -0.287 0.000 1.222 145 D CA -0.416 53.474 54.000 -0.183 0.000 1.201 145 D CB -0.303 40.314 40.800 -0.305 0.000 1.099 145 D HN 0.205 nan 8.370 nan 0.000 0.449 146 F N 1.360 121.255 119.950 -0.091 0.000 2.571 146 F HA 0.107 4.634 4.527 -0.000 0.000 0.384 146 F C -0.121 175.665 175.800 -0.023 0.000 1.058 146 F CA -0.420 57.501 58.000 -0.133 0.000 1.200 146 F CB -0.426 38.605 39.000 0.053 0.000 1.077 146 F HN 0.077 nan 8.300 nan 0.000 0.558 147 Y N 1.886 122.339 120.300 0.255 0.000 2.526 147 Y HA 0.573 5.123 4.550 -0.001 0.000 0.328 147 Y C 0.257 176.216 175.900 0.098 0.000 0.995 147 Y CA -1.457 56.741 58.100 0.163 0.000 1.304 147 Y CB -0.077 38.463 38.460 0.133 0.000 1.096 147 Y HN 0.975 nan 8.280 nan 0.000 0.499 148 T N -0.219 114.464 114.554 0.215 0.000 0.586 148 T HA -0.304 4.045 4.350 -0.001 0.000 0.774 148 T C -0.064 174.636 174.700 0.001 0.000 0.992 148 T CA 1.296 63.451 62.100 0.091 0.000 4.077 148 T CB -1.177 67.740 68.868 0.080 0.000 2.303 148 T HN 0.750 nan 8.240 nan 0.000 0.398 149 D N 0.311 120.697 120.400 -0.024 0.000 2.871 149 D HA 0.533 5.173 4.640 -0.001 0.000 0.223 149 D C 1.191 177.483 176.300 -0.013 0.000 1.225 149 D CA 0.615 54.577 54.000 -0.064 0.000 1.188 149 D CB -0.139 40.618 40.800 -0.071 0.000 1.105 149 D HN 1.109 nan 8.370 nan 0.000 0.444 150 G N -0.350 108.445 108.800 -0.008 0.000 2.298 150 G HA2 0.439 4.398 3.960 -0.001 0.000 0.263 150 G HA3 0.439 4.398 3.960 -0.001 0.000 0.263 150 G C -0.369 174.557 174.900 0.042 0.000 1.229 150 G CA 0.489 45.601 45.100 0.020 0.000 0.976 150 G HN 0.425 nan 8.290 nan 0.000 0.459 151 S N 0.351 116.098 115.700 0.078 0.000 2.705 151 S HA 0.660 5.130 4.470 -0.001 0.000 0.280 151 S C -0.848 173.811 174.600 0.098 0.000 1.174 151 S CA -0.875 57.370 58.200 0.075 0.000 0.823 151 S CB 1.705 64.961 63.200 0.094 0.000 1.162 151 S HN 0.617 nan 8.310 nan 0.000 0.487 152 V N 1.611 121.557 119.914 0.053 0.000 2.407 152 V HA 0.575 4.694 4.120 -0.001 0.000 0.278 152 V C -0.379 175.778 176.094 0.104 0.000 1.037 152 V CA -0.590 61.757 62.300 0.077 0.000 0.900 152 V CB 0.995 32.843 31.823 0.040 0.000 0.983 152 V HN 0.746 nan 8.190 nan 0.000 0.459 153 V N 3.627 123.660 119.914 0.198 0.000 2.483 153 V HA 0.615 4.734 4.120 -0.001 0.000 0.295 153 V C 0.213 176.415 176.094 0.181 0.000 1.035 153 V CA -0.363 62.093 62.300 0.259 0.000 0.896 153 V CB 1.819 33.854 31.823 0.354 0.000 0.986 153 V HN 0.955 nan 8.190 nan 0.000 0.447 154 T N 3.277 117.899 114.554 0.114 0.000 2.885 154 T HA 0.712 5.062 4.350 -0.001 0.000 0.285 154 T C -1.176 173.544 174.700 0.033 0.000 1.019 154 T CA -0.417 61.739 62.100 0.093 0.000 1.010 154 T CB 1.456 70.334 68.868 0.016 0.000 1.022 154 T HN 0.482 nan 8.240 nan 0.000 0.466 155 Y N 0.164 120.531 120.300 0.111 0.000 2.536 155 Y HA 0.610 5.160 4.550 -0.001 0.000 0.347 155 Y C 0.337 176.295 175.900 0.097 0.000 1.000 155 Y CA -0.608 57.546 58.100 0.091 0.000 1.051 155 Y CB 2.448 40.945 38.460 0.062 0.000 1.259 155 Y HN 0.625 nan 8.280 nan 0.000 0.468 156 S N 0.734 116.571 115.700 0.228 0.000 2.600 156 S HA 0.690 5.160 4.470 -0.001 0.000 0.300 156 S C -1.343 173.320 174.600 0.105 0.000 1.087 156 S CA -0.591 57.689 58.200 0.133 0.000 0.965 156 S CB 1.831 65.056 63.200 0.042 0.000 1.089 156 S HN 0.721 nan 8.310 nan 0.000 0.496 157 c N 1.664 120.310 118.600 0.076 0.000 3.044 157 c HA 0.530 5.099 4.570 -0.001 0.000 0.315 157 c C -1.023 173.107 174.090 0.066 0.000 1.320 157 c CA -0.924 55.424 56.329 0.031 0.000 1.582 157 c CB 1.330 43.856 42.510 0.028 0.000 2.039 157 c HN 0.895 nan 8.230 nan 0.000 0.466 158 N N 2.298 121.054 118.700 0.094 0.000 2.414 158 N HA 0.116 4.856 4.740 -0.001 0.000 0.256 158 N C -0.341 175.267 175.510 0.164 0.000 1.029 158 N CA 0.045 53.166 53.050 0.118 0.000 0.948 158 N CB 1.204 39.760 38.487 0.114 0.000 1.102 158 N HN 0.695 nan 8.380 nan 0.000 0.496 159 S N 1.650 117.407 115.700 0.096 0.000 3.731 159 S HA -0.051 4.418 4.470 -0.001 0.000 0.394 159 S C 1.114 175.741 174.600 0.044 0.000 0.700 159 S CA 0.675 58.914 58.200 0.066 0.000 1.881 159 S CB -0.850 62.371 63.200 0.036 0.000 1.196 159 S HN 0.903 nan 8.310 nan 0.000 0.566 160 G N 1.703 110.531 108.800 0.046 0.000 2.587 160 G HA2 0.016 3.976 3.960 -0.001 0.000 0.216 160 G HA3 0.016 3.976 3.960 -0.001 0.000 0.216 160 G C -0.785 174.053 174.900 -0.104 0.000 1.124 160 G CA -0.907 44.169 45.100 -0.039 0.000 0.858 160 G HN 0.581 nan 8.290 nan 0.000 0.523 161 Y N -0.566 119.729 120.300 -0.008 0.000 2.624 161 Y HA 0.629 5.179 4.550 -0.000 0.000 0.334 161 Y C -0.001 175.884 175.900 -0.024 0.000 1.155 161 Y CA -0.787 57.300 58.100 -0.023 0.000 1.046 161 Y CB 2.257 40.700 38.460 -0.028 0.000 1.316 161 Y HN 0.277 nan 8.280 nan 0.000 0.457 162 S N 2.503 118.311 115.700 0.180 0.000 2.500 162 S HA 0.731 5.201 4.470 -0.001 0.000 0.301 162 S C -1.366 173.166 174.600 -0.113 0.000 1.092 162 S CA -0.657 57.561 58.200 0.031 0.000 1.030 162 S CB 1.211 64.416 63.200 0.008 0.000 1.031 162 S HN 0.368 nan 8.310 nan 0.000 0.483 163 L N 3.580 124.579 121.223 -0.373 0.000 2.334 163 L HA 0.672 5.012 4.340 -0.001 0.000 0.272 163 L C -0.191 176.228 176.870 -0.751 0.000 1.020 163 L CA -0.680 53.806 54.840 -0.589 0.000 0.812 163 L CB 1.177 42.845 42.059 -0.652 0.000 1.264 163 L HN 0.581 nan 8.230 nan 0.000 0.439 164 I N -1.078 119.213 120.570 -0.464 0.000 2.569 164 I HA 1.002 5.171 4.170 -0.001 0.000 0.296 164 I C -0.257 175.741 176.117 -0.198 0.000 1.028 164 I CA -0.266 60.853 61.300 -0.301 0.000 1.082 164 I CB 1.694 39.590 38.000 -0.173 0.000 1.264 164 I HN 0.623 nan 8.210 nan 0.000 0.429 165 G N 4.170 112.929 108.800 -0.069 0.000 2.600 165 G HA2 0.247 4.206 3.960 -0.001 0.000 0.293 165 G HA3 0.247 4.206 3.960 -0.001 0.000 0.293 165 G C -0.474 174.464 174.900 0.062 0.000 1.408 165 G CA -0.665 44.446 45.100 0.019 0.000 0.782 165 G HN 0.687 nan 8.290 nan 0.000 0.482 166 N N -0.138 118.607 118.700 0.075 0.000 2.054 166 N HA -0.058 4.682 4.740 -0.001 0.000 0.193 166 N C 1.025 176.577 175.510 0.069 0.000 1.066 166 N CA 1.958 55.048 53.050 0.068 0.000 0.853 166 N CB -0.107 38.421 38.487 0.067 0.000 1.048 166 N HN 0.805 nan 8.380 nan 0.000 0.431 167 S N -1.090 114.656 115.700 0.077 0.000 2.530 167 S HA 0.490 4.960 4.470 -0.001 0.000 0.203 167 S C -0.275 174.367 174.600 0.071 0.000 0.787 167 S CA -0.259 57.979 58.200 0.063 0.000 1.015 167 S CB 0.395 63.602 63.200 0.013 0.000 1.687 167 S HN 0.713 nan 8.310 nan 0.000 0.484 168 G N 0.376 109.243 108.800 0.112 0.000 2.316 168 G HA2 0.301 4.261 3.960 -0.001 0.000 0.468 168 G HA3 0.301 4.261 3.960 -0.001 0.000 0.468 168 G C -1.279 173.722 174.900 0.169 0.000 1.523 168 G CA -0.449 44.726 45.100 0.125 0.000 0.972 168 G HN 0.960 nan 8.290 nan 0.000 0.667 169 V N 1.358 121.402 119.914 0.216 0.000 2.432 169 V HA 0.643 4.762 4.120 -0.001 0.000 0.271 169 V C 0.364 176.639 176.094 0.301 0.000 1.046 169 V CA -0.330 62.139 62.300 0.281 0.000 0.945 169 V CB 1.069 33.092 31.823 0.334 0.000 0.992 169 V HN 0.851 nan 8.190 nan 0.000 0.471 170 L N 6.125 127.520 121.223 0.286 0.000 2.381 170 L HA 0.883 5.222 4.340 -0.001 0.000 0.268 170 L C -0.656 176.340 176.870 0.209 0.000 0.997 170 L CA -0.007 54.964 54.840 0.218 0.000 0.818 170 L CB 1.889 44.028 42.059 0.133 0.000 1.310 170 L HN 0.907 nan 8.230 nan 0.000 0.416 171 c N 2.000 120.651 118.600 0.087 0.000 2.782 171 c HA 0.803 5.372 4.570 -0.001 0.000 0.328 171 c C -0.582 173.452 174.090 -0.093 0.000 1.145 171 c CA -0.308 55.975 56.329 -0.077 0.000 1.358 171 c CB 1.295 43.588 42.510 -0.362 0.000 1.841 171 c HN 0.887 nan 8.230 nan 0.000 0.477 172 S N 2.650 118.288 115.700 -0.102 0.000 2.359 172 S HA 0.602 5.072 4.470 -0.001 0.000 0.148 172 S C 0.395 174.934 174.600 -0.101 0.000 1.610 172 S CA 0.698 58.847 58.200 -0.086 0.000 1.274 172 S CB -0.438 62.738 63.200 -0.041 0.000 1.380 172 S HN 2.620 nan 8.310 nan 0.000 0.380 173 G N 0.585 109.294 108.800 -0.151 0.000 2.174 173 G HA2 0.284 4.244 3.960 -0.001 0.000 0.140 173 G HA3 0.284 4.244 3.960 -0.001 0.000 0.140 173 G C 0.612 175.405 174.900 -0.179 0.000 1.031 173 G CA -0.007 45.004 45.100 -0.148 0.000 0.728 173 G HN 1.729 nan 8.290 nan 0.000 0.496 174 G N -0.808 107.845 108.800 -0.246 0.000 2.953 174 G HA2 0.324 4.283 3.960 -0.001 0.000 0.203 174 G HA3 0.324 4.283 3.960 -0.001 0.000 0.203 174 G C -0.588 174.165 174.900 -0.245 0.000 1.094 174 G CA 0.493 45.436 45.100 -0.261 0.000 1.016 174 G HN 1.039 nan 8.290 nan 0.000 0.535 175 E N -1.516 118.477 120.200 -0.344 0.000 2.392 175 E HA 0.433 4.783 4.350 -0.001 0.000 0.281 175 E C -1.374 175.037 176.600 -0.315 0.000 1.088 175 E CA -0.925 55.330 56.400 -0.242 0.000 0.850 175 E CB 1.594 31.236 29.700 -0.097 0.000 1.267 175 E HN 0.246 nan 8.360 nan 0.000 0.438 176 W N 1.468 122.779 121.300 0.018 0.000 2.532 176 W HA 0.369 5.029 4.660 -0.000 0.000 0.321 176 W C -0.139 176.397 176.519 0.029 0.000 1.037 176 W CA -0.606 56.759 57.345 0.033 0.000 1.220 176 W CB 1.916 31.401 29.460 0.042 0.000 1.361 176 W HN 0.393 nan 8.180 nan 0.000 0.468 177 S N 2.279 118.159 115.700 0.301 0.000 2.060 177 S HA 0.327 4.797 4.470 -0.001 0.000 0.156 177 S C -1.129 173.569 174.600 0.164 0.000 1.690 177 S CA -0.585 57.722 58.200 0.177 0.000 1.238 177 S CB 0.445 63.712 63.200 0.112 0.000 1.150 177 S HN 0.452 nan 8.310 nan 0.000 0.437 178 D N 2.116 122.607 120.400 0.151 0.000 2.127 178 D HA 0.147 4.786 4.640 -0.001 0.000 0.167 178 D C -3.280 173.024 176.300 0.007 0.000 1.210 178 D CA -0.459 53.594 54.000 0.088 0.000 0.976 178 D CB 1.729 42.602 40.800 0.123 0.000 1.975 178 D HN 0.266 nan 8.370 nan 0.000 0.527 179 P HA 0.316 nan 4.420 nan 0.000 0.276 179 P C -2.583 174.596 177.300 -0.202 0.000 1.264 179 P CA -1.184 61.857 63.100 -0.099 0.000 0.769 179 P CB 0.305 31.968 31.700 -0.062 0.000 0.840 180 P HA 0.187 nan 4.420 nan 0.000 0.286 180 P C -0.887 176.189 177.300 -0.373 0.000 1.321 180 P CA 0.084 62.871 63.100 -0.521 0.000 0.790 180 P CB 0.553 31.728 31.700 -0.876 0.000 0.897 181 T N 1.366 115.720 114.554 -0.332 0.000 2.993 181 T HA 0.337 4.687 4.350 -0.001 0.000 0.312 181 T C -0.935 173.605 174.700 -0.268 0.000 1.115 181 T CA -0.475 61.470 62.100 -0.257 0.000 1.027 181 T CB 0.551 69.312 68.868 -0.177 0.000 1.116 181 T HN 0.306 nan 8.240 nan 0.000 0.464 182 c N 2.529 120.959 118.600 -0.283 0.000 2.319 182 c HA 0.872 5.441 4.570 -0.001 0.000 0.323 182 c C -0.036 173.996 174.090 -0.097 0.000 1.277 182 c CA -0.031 56.111 56.329 -0.313 0.000 1.517 182 c CB 0.787 42.890 42.510 -0.679 0.000 2.206 182 c HN 1.026 nan 8.230 nan 0.000 0.486 183 Q N 1.890 121.776 119.800 0.143 0.000 2.590 183 Q HA 0.636 4.976 4.340 -0.001 0.000 0.295 183 Q C -1.501 174.598 176.000 0.165 0.000 0.973 183 Q CA -0.539 55.398 55.803 0.223 0.000 0.768 183 Q CB 1.135 29.904 28.738 0.051 0.000 1.479 183 Q HN 0.603 nan 8.270 nan 0.000 0.419 184 I N 1.480 122.077 120.570 0.045 0.000 2.241 184 I HA 0.492 4.662 4.170 -0.001 0.000 0.294 184 I C -0.813 175.290 176.117 -0.023 0.000 1.145 184 I CA -0.179 61.106 61.300 -0.026 0.000 1.261 184 I CB 0.813 38.759 38.000 -0.090 0.000 1.475 184 I HN 0.237 nan 8.210 nan 0.000 0.533 185 V N 5.723 125.626 119.914 -0.018 0.000 2.969 185 V HA 0.573 4.693 4.120 -0.001 0.000 0.304 185 V C -1.137 174.937 176.094 -0.033 0.000 1.192 185 V CA -0.632 61.647 62.300 -0.036 0.000 0.962 185 V CB 2.513 34.307 31.823 -0.047 0.000 1.045 185 V HN 0.528 nan 8.190 nan 0.000 0.428 186 K N 3.681 124.058 120.400 -0.038 0.000 2.259 186 K HA 0.686 5.006 4.320 -0.001 0.000 0.252 186 K C -1.141 175.437 176.600 -0.037 0.000 0.936 186 K CA -0.152 56.123 56.287 -0.019 0.000 0.810 186 K CB 1.867 34.359 32.500 -0.014 0.000 1.143 186 K HN 0.758 nan 8.250 nan 0.000 0.427 187 c N 4.871 123.469 118.600 -0.003 0.000 2.330 187 c HA 0.618 5.188 4.570 -0.001 0.000 0.344 187 c C -2.317 171.777 174.090 0.006 0.000 1.273 187 c CA -1.918 54.392 56.329 -0.032 0.000 1.879 187 c CB 0.098 42.600 42.510 -0.013 0.000 2.376 187 c HN 0.626 nan 8.230 nan 0.000 0.534 188 P HA 0.235 nan 4.420 nan 0.000 0.282 188 P C -0.853 176.595 177.300 0.245 0.000 1.259 188 P CA -0.175 62.941 63.100 0.027 0.000 0.826 188 P CB 0.420 32.070 31.700 -0.083 0.000 1.064 189 H N 1.281 120.536 119.070 0.309 0.000 3.152 189 H HA -0.006 4.550 4.556 -0.001 0.000 0.319 189 H C -1.421 174.168 175.328 0.434 0.000 0.994 189 H CA -0.177 56.078 56.048 0.344 0.000 1.370 189 H CB -0.570 29.358 29.762 0.276 0.000 1.322 189 H HN 0.307 nan 8.280 nan 0.000 0.590 190 P HA -0.009 nan 4.420 nan 0.000 0.270 190 P C -0.659 176.716 177.300 0.126 0.000 1.242 190 P CA -0.339 62.929 63.100 0.280 0.000 0.768 190 P CB 0.422 32.378 31.700 0.426 0.000 0.820 191 T N 2.880 117.343 114.554 -0.152 0.000 2.729 191 T HA 0.639 4.988 4.350 -0.001 0.000 0.296 191 T C 0.113 174.664 174.700 -0.248 0.000 0.928 191 T CA -0.596 61.424 62.100 -0.134 0.000 1.045 191 T CB 0.334 69.133 68.868 -0.115 0.000 0.902 191 T HN 0.395 nan 8.240 nan 0.000 0.500 192 I N 1.568 122.026 120.570 -0.186 0.000 2.752 192 I HA 0.359 4.529 4.170 -0.001 0.000 0.295 192 I C 0.685 176.715 176.117 -0.145 0.000 1.219 192 I CA -0.446 60.693 61.300 -0.270 0.000 1.030 192 I CB 2.218 39.915 38.000 -0.505 0.000 1.259 192 I HN 0.624 nan 8.210 nan 0.000 0.423 193 S N 4.026 119.649 115.700 -0.129 0.000 2.325 193 S HA 0.162 4.632 4.470 -0.001 0.000 0.214 193 S C 0.359 174.934 174.600 -0.042 0.000 1.031 193 S CA 0.816 58.980 58.200 -0.060 0.000 0.972 193 S CB -0.078 63.100 63.200 -0.037 0.000 0.908 193 S HN 0.628 nan 8.310 nan 0.000 0.453 194 N N 0.997 119.663 118.700 -0.058 0.000 2.617 194 N HA 0.583 5.323 4.740 -0.001 0.000 0.263 194 N C -0.619 174.799 175.510 -0.153 0.000 1.074 194 N CA 0.057 53.069 53.050 -0.063 0.000 0.841 194 N CB 1.445 39.940 38.487 0.014 0.000 1.221 194 N HN 0.419 nan 8.380 nan 0.000 0.529 195 G N 1.036 109.766 108.800 -0.117 0.000 2.473 195 G HA2 0.423 4.383 3.960 -0.001 0.000 0.298 195 G HA3 0.423 4.383 3.960 -0.001 0.000 0.298 195 G C -2.098 172.827 174.900 0.042 0.000 1.575 195 G CA -0.790 44.218 45.100 -0.152 0.000 0.846 195 G HN 0.261 nan 8.290 nan 0.000 0.585 196 Y N 0.593 120.927 120.300 0.057 0.000 2.512 196 Y HA 0.833 5.383 4.550 -0.001 0.000 0.348 196 Y C -0.571 175.444 175.900 0.192 0.000 0.990 196 Y CA -1.963 56.196 58.100 0.099 0.000 1.033 196 Y CB 1.995 40.450 38.460 -0.009 0.000 1.259 196 Y HN 0.633 nan 8.280 nan 0.000 0.461 197 L N 1.296 122.726 121.223 0.346 0.000 2.341 197 L HA 0.773 5.113 4.340 -0.001 0.000 0.278 197 L C -0.770 176.200 176.870 0.166 0.000 1.005 197 L CA -0.884 54.072 54.840 0.195 0.000 0.818 197 L CB 1.276 43.395 42.059 0.100 0.000 1.259 197 L HN 0.831 nan 8.230 nan 0.000 0.418 198 S N 2.521 118.287 115.700 0.110 0.000 2.524 198 S HA 0.627 5.097 4.470 -0.001 0.000 0.227 198 S C -0.694 173.957 174.600 0.085 0.000 1.304 198 S CA -0.091 58.169 58.200 0.100 0.000 1.185 198 S CB -0.008 63.244 63.200 0.087 0.000 1.104 198 S HN 0.978 nan 8.310 nan 0.000 0.475 199 S N 3.288 119.061 115.700 0.123 0.000 2.333 199 S HA 0.491 4.961 4.470 -0.001 0.000 0.250 199 S C 0.036 174.720 174.600 0.139 0.000 0.959 199 S CA 0.268 58.521 58.200 0.089 0.000 1.037 199 S CB -0.022 63.194 63.200 0.028 0.000 1.215 199 S HN 2.011 nan 8.310 nan 0.000 0.410 200 G N 3.911 112.801 108.800 0.150 0.000 2.374 200 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.289 200 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.289 200 G C -0.458 174.617 174.900 0.291 0.000 1.004 200 G CA 0.158 45.361 45.100 0.171 0.000 1.292 200 G HN 0.998 nan 8.290 nan 0.000 0.502 201 F N 2.057 122.094 119.950 0.146 0.000 2.375 201 F HA 0.560 5.087 4.527 -0.001 0.000 0.362 201 F C 0.786 176.633 175.800 0.078 0.000 1.129 201 F CA -0.502 57.616 58.000 0.196 0.000 1.154 201 F CB 0.555 39.649 39.000 0.157 0.000 1.205 201 F HN 0.236 nan 8.300 nan 0.000 0.513 202 K N 4.834 125.002 120.400 -0.387 0.000 2.211 202 K HA 0.470 4.789 4.320 -0.001 0.000 0.237 202 K C 0.889 176.976 176.600 -0.856 0.000 1.002 202 K CA -0.901 55.029 56.287 -0.595 0.000 0.885 202 K CB 1.837 33.922 32.500 -0.692 0.000 1.136 202 K HN 0.583 nan 8.250 nan 0.000 0.448 203 R N 0.022 120.214 120.500 -0.514 0.000 2.057 203 R HA 0.026 4.365 4.340 -0.001 0.000 0.224 203 R C 0.749 176.756 176.300 -0.489 0.000 1.136 203 R CA 0.716 56.619 56.100 -0.328 0.000 0.968 203 R CB 0.083 30.308 30.300 -0.125 0.000 0.863 203 R HN 0.371 nan 8.270 nan 0.000 0.433 204 S N -0.183 115.222 115.700 -0.492 0.000 2.473 204 S HA 0.470 4.940 4.470 -0.001 0.000 0.307 204 S C -1.351 172.984 174.600 -0.442 0.000 1.094 204 S CA -0.762 57.195 58.200 -0.405 0.000 1.070 204 S CB 0.624 63.709 63.200 -0.191 0.000 1.019 204 S HN 0.094 nan 8.310 nan 0.000 0.480 205 Y N 1.678 121.875 120.300 -0.172 0.000 2.528 205 Y HA 0.483 5.032 4.550 -0.001 0.000 0.335 205 Y C 1.500 177.373 175.900 -0.045 0.000 1.093 205 Y CA -0.539 57.506 58.100 -0.092 0.000 1.134 205 Y CB 1.989 40.400 38.460 -0.082 0.000 1.253 205 Y HN 0.757 nan 8.280 nan 0.000 0.478 206 S N -0.210 115.605 115.700 0.193 0.000 3.200 206 S HA 0.134 4.604 4.470 -0.001 0.000 0.209 206 S C 0.401 175.087 174.600 0.142 0.000 0.869 206 S CA -0.127 58.151 58.200 0.131 0.000 0.820 206 S CB -0.564 62.712 63.200 0.127 0.000 0.834 206 S HN 0.548 nan 8.310 nan 0.000 0.622 207 Y N 3.488 123.822 120.300 0.057 0.000 2.190 207 Y HA 0.194 4.744 4.550 -0.001 0.000 0.405 207 Y C 0.651 176.558 175.900 0.012 0.000 1.262 207 Y CA 0.396 58.517 58.100 0.036 0.000 1.867 207 Y CB -0.141 38.349 38.460 0.050 0.000 1.579 207 Y HN 0.292 nan 8.280 nan 0.000 0.726 208 N N 2.058 120.934 118.700 0.293 0.000 2.036 208 N HA -0.191 4.549 4.740 -0.001 0.000 0.288 208 N C -0.687 174.851 175.510 0.046 0.000 1.293 208 N CA 1.228 54.373 53.050 0.159 0.000 0.808 208 N CB 0.141 38.767 38.487 0.232 0.000 1.040 208 N HN 0.551 nan 8.380 nan 0.000 0.489 209 D N 0.184 120.602 120.400 0.031 0.000 2.520 209 D HA 0.130 4.770 4.640 -0.001 0.000 0.223 209 D C -0.555 175.779 176.300 0.056 0.000 1.186 209 D CA -0.067 53.933 54.000 -0.000 0.000 0.821 209 D CB 0.455 41.269 40.800 0.023 0.000 1.072 209 D HN 0.418 nan 8.370 nan 0.000 0.518 210 N N 1.048 119.787 118.700 0.065 0.000 2.577 210 N HA 0.157 4.896 4.740 -0.001 0.000 0.275 210 N C -0.095 175.395 175.510 -0.034 0.000 1.091 210 N CA -0.319 52.760 53.050 0.049 0.000 0.843 210 N CB 1.549 40.123 38.487 0.146 0.000 1.295 210 N HN -0.094 nan 8.380 nan 0.000 0.530 211 V N 0.226 120.029 119.914 -0.185 0.000 3.751 211 V HA 0.338 4.457 4.120 -0.001 0.000 0.279 211 V C 0.366 176.185 176.094 -0.459 0.000 1.010 211 V CA -0.069 62.047 62.300 -0.307 0.000 1.015 211 V CB 0.539 32.151 31.823 -0.351 0.000 1.240 211 V HN 0.434 nan 8.190 nan 0.000 0.438 212 D N 0.064 120.230 120.400 -0.390 0.000 2.210 212 D HA 0.473 5.112 4.640 -0.001 0.000 0.249 212 D C -1.028 175.010 176.300 -0.437 0.000 1.078 212 D CA 0.237 54.063 54.000 -0.290 0.000 0.875 212 D CB 1.491 42.214 40.800 -0.130 0.000 1.175 212 D HN 0.441 nan 8.370 nan 0.000 0.440 213 F N 0.940 120.851 119.950 -0.065 0.000 2.538 213 F HA 0.368 4.894 4.527 -0.001 0.000 0.325 213 F C 0.584 176.271 175.800 -0.188 0.000 1.066 213 F CA -0.968 56.965 58.000 -0.112 0.000 0.946 213 F CB 1.611 40.544 39.000 -0.112 0.000 1.199 213 F HN -0.007 nan 8.300 nan 0.000 0.473 214 K N 0.866 121.187 120.400 -0.131 0.000 2.207 214 K HA 0.707 5.026 4.320 -0.001 0.000 0.255 214 K C -1.467 174.775 176.600 -0.597 0.000 0.941 214 K CA -0.222 55.831 56.287 -0.390 0.000 0.825 214 K CB 1.275 33.455 32.500 -0.534 0.000 1.119 214 K HN 0.735 nan 8.250 nan 0.000 0.430 215 c N 2.174 120.519 118.600 -0.424 0.000 2.401 215 c HA 0.566 5.135 4.570 -0.001 0.000 0.356 215 c C -0.953 172.956 174.090 -0.302 0.000 1.192 215 c CA -0.766 55.333 56.329 -0.383 0.000 2.028 215 c CB 1.023 43.393 42.510 -0.233 0.000 2.344 215 c HN 0.877 nan 8.230 nan 0.000 0.525 216 K N 0.966 121.159 120.400 -0.345 0.000 2.264 216 K HA 0.323 4.643 4.320 -0.001 0.000 0.277 216 K C -0.570 176.009 176.600 -0.034 0.000 1.067 216 K CA -0.048 56.164 56.287 -0.124 0.000 0.900 216 K CB -0.260 32.162 32.500 -0.129 0.000 1.124 216 K HN 0.695 nan 8.250 nan 0.000 0.469 217 Y N 3.402 123.718 120.300 0.027 0.000 2.887 217 Y HA -0.269 4.281 4.550 -0.001 0.000 0.399 217 Y C 1.204 177.244 175.900 0.234 0.000 1.014 217 Y CA 1.689 59.852 58.100 0.105 0.000 1.510 217 Y CB -0.096 38.419 38.460 0.091 0.000 0.976 217 Y HN 1.166 nan 8.280 nan 0.000 0.528 218 G N 4.556 113.542 108.800 0.310 0.000 2.363 218 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.286 218 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.286 218 G C -1.203 173.924 174.900 0.378 0.000 0.975 218 G CA 0.245 45.520 45.100 0.292 0.000 1.309 218 G HN 0.753 nan 8.290 nan 0.000 0.491 219 Y N -1.193 119.115 120.300 0.014 0.000 2.581 219 Y HA 0.784 5.333 4.550 -0.001 0.000 0.345 219 Y C 0.285 176.173 175.900 -0.020 0.000 1.036 219 Y CA -2.036 56.064 58.100 0.001 0.000 1.042 219 Y CB 1.796 40.255 38.460 -0.002 0.000 1.289 219 Y HN 0.173 nan 8.280 nan 0.000 0.471 220 K N 1.004 121.487 120.400 0.138 0.000 2.208 220 K HA 0.623 4.943 4.320 -0.001 0.000 0.247 220 K C -1.411 175.218 176.600 0.048 0.000 0.953 220 K CA -0.560 55.764 56.287 0.062 0.000 0.837 220 K CB 1.101 33.618 32.500 0.028 0.000 1.131 220 K HN 0.392 nan 8.250 nan 0.000 0.431 221 L N 1.490 122.726 121.223 0.021 0.000 2.289 221 L HA 0.400 4.740 4.340 -0.001 0.000 0.285 221 L C -0.055 176.815 176.870 0.001 0.000 1.049 221 L CA -0.055 54.788 54.840 0.006 0.000 0.804 221 L CB 1.386 43.448 42.059 0.005 0.000 1.195 221 L HN 0.602 nan 8.230 nan 0.000 0.428 222 S N 2.258 117.952 115.700 -0.010 0.000 2.130 222 S HA 0.750 5.219 4.470 -0.001 0.000 0.165 222 S C -0.253 174.337 174.600 -0.017 0.000 1.677 222 S CA -0.242 57.952 58.200 -0.011 0.000 1.227 222 S CB 0.038 63.231 63.200 -0.011 0.000 1.115 222 S HN 1.003 nan 8.310 nan 0.000 0.452 223 G N 1.254 110.050 108.800 -0.008 0.000 2.378 223 G HA2 0.304 4.264 3.960 -0.001 0.000 0.302 223 G HA3 0.304 4.264 3.960 -0.001 0.000 0.302 223 G C -0.853 174.055 174.900 0.013 0.000 1.669 223 G CA -0.557 44.540 45.100 -0.005 0.000 0.920 223 G HN 0.479 nan 8.290 nan 0.000 0.697 224 S N -0.136 115.575 115.700 0.019 0.000 2.572 224 S HA 0.559 5.029 4.470 -0.001 0.000 0.279 224 S C 0.666 175.293 174.600 0.045 0.000 1.341 224 S CA 0.166 58.382 58.200 0.027 0.000 1.043 224 S CB 0.571 63.786 63.200 0.025 0.000 0.887 224 S HN 0.936 nan 8.310 nan 0.000 0.516 225 S N 3.087 118.815 115.700 0.047 0.000 2.516 225 S HA 0.579 5.049 4.470 -0.001 0.000 0.268 225 S C -1.270 173.346 174.600 0.027 0.000 1.251 225 S CA -0.648 57.589 58.200 0.062 0.000 1.153 225 S CB 0.421 63.668 63.200 0.078 0.000 1.009 225 S HN 0.879 nan 8.310 nan 0.000 0.479 226 S N 0.961 116.679 115.700 0.030 0.000 2.596 226 S HA 0.578 5.048 4.470 -0.001 0.000 0.305 226 S C -1.028 173.596 174.600 0.039 0.000 1.086 226 S CA -0.767 57.446 58.200 0.022 0.000 0.909 226 S CB 1.055 64.271 63.200 0.026 0.000 1.106 226 S HN 0.375 nan 8.310 nan 0.000 0.450 227 S N 1.738 117.462 115.700 0.040 0.000 2.546 227 S HA 0.756 5.226 4.470 -0.001 0.000 0.272 227 S C -0.623 174.020 174.600 0.072 0.000 1.140 227 S CA -0.393 57.848 58.200 0.068 0.000 0.920 227 S CB 1.699 64.957 63.200 0.096 0.000 1.083 227 S HN 0.911 nan 8.310 nan 0.000 0.476 228 T N 2.898 117.497 114.554 0.075 0.000 2.909 228 T HA 0.436 4.786 4.350 -0.001 0.000 0.286 228 T C -0.063 174.680 174.700 0.071 0.000 1.002 228 T CA -0.420 61.715 62.100 0.059 0.000 1.074 228 T CB 0.950 69.842 68.868 0.041 0.000 0.984 228 T HN 0.710 nan 8.240 nan 0.000 0.495 229 c N 2.572 121.194 118.600 0.036 0.000 2.365 229 c HA 0.683 5.253 4.570 -0.001 0.000 0.351 229 c C 0.572 174.648 174.090 -0.023 0.000 1.240 229 c CA -0.249 56.090 56.329 0.017 0.000 2.062 229 c CB -0.042 42.462 42.510 -0.009 0.000 2.387 229 c HN 0.951 nan 8.230 nan 0.000 0.537 230 S N 4.518 120.194 115.700 -0.039 0.000 2.681 230 S HA 0.625 5.095 4.470 -0.001 0.000 0.299 230 S C -2.709 171.845 174.600 -0.077 0.000 1.113 230 S CA -0.599 57.571 58.200 -0.051 0.000 1.013 230 S CB 1.523 64.702 63.200 -0.035 0.000 1.076 230 S HN 0.752 nan 8.310 nan 0.000 0.534 231 P HA 0.373 nan 4.420 nan 0.000 0.271 231 P C 0.690 177.947 177.300 -0.072 0.000 1.226 231 P CA 0.643 63.705 63.100 -0.064 0.000 0.765 231 P CB 0.251 31.922 31.700 -0.049 0.000 0.835 232 G N 4.041 112.793 108.800 -0.080 0.000 2.936 232 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.237 232 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.237 232 G C -0.500 174.322 174.900 -0.131 0.000 1.403 232 G CA -0.005 45.042 45.100 -0.087 0.000 1.011 232 G HN 0.695 nan 8.290 nan 0.000 0.568 233 N N 1.328 119.929 118.700 -0.166 0.000 2.707 233 N HA 0.575 5.315 4.740 -0.001 0.000 0.249 233 N C -0.780 174.513 175.510 -0.363 0.000 1.299 233 N CA 0.565 53.450 53.050 -0.275 0.000 0.769 233 N CB 1.079 39.427 38.487 -0.232 0.000 1.236 233 N HN 0.954 nan 8.380 nan 0.000 0.524 234 T N -0.905 113.410 114.554 -0.398 0.000 2.923 234 T HA 0.628 4.977 4.350 -0.001 0.000 0.311 234 T C -1.424 173.098 174.700 -0.296 0.000 1.183 234 T CA -0.824 61.061 62.100 -0.359 0.000 1.020 234 T CB 0.715 69.517 68.868 -0.110 0.000 1.165 234 T HN 0.253 nan 8.240 nan 0.000 0.482 235 W N 0.562 121.871 121.300 0.015 0.000 2.656 235 W HA 0.842 5.501 4.660 -0.001 0.000 0.327 235 W C -0.444 176.086 176.519 0.018 0.000 1.041 235 W CA -1.346 56.010 57.345 0.018 0.000 1.229 235 W CB 1.151 30.631 29.460 0.032 0.000 1.397 235 W HN 0.831 nan 8.180 nan 0.000 0.479 236 K N 4.029 124.569 120.400 0.234 0.000 2.601 236 K HA 0.406 4.726 4.320 -0.001 0.000 0.249 236 K C -2.723 173.941 176.600 0.107 0.000 0.966 236 K CA -1.689 54.686 56.287 0.147 0.000 0.827 236 K CB 2.380 34.939 32.500 0.098 0.000 1.178 236 K HN 0.131 nan 8.250 nan 0.000 0.437 237 P HA 0.077 nan 4.420 nan 0.000 0.277 237 P C -0.851 176.503 177.300 0.091 0.000 1.240 237 P CA -0.302 62.849 63.100 0.085 0.000 0.798 237 P CB 0.665 32.397 31.700 0.053 0.000 0.979 238 E N 2.012 122.264 120.200 0.087 0.000 2.534 238 E HA -0.030 4.319 4.350 -0.001 0.000 0.264 238 E C 0.325 176.828 176.600 -0.161 0.000 0.981 238 E CA -0.266 56.134 56.400 -0.000 0.000 0.948 238 E CB 0.065 29.783 29.700 0.030 0.000 0.934 238 E HN 0.359 nan 8.360 nan 0.000 0.459 239 L N 1.073 122.023 121.223 -0.455 0.000 2.678 239 L HA 0.065 4.405 4.340 -0.001 0.000 0.285 239 L C -2.061 174.652 176.870 -0.262 0.000 1.233 239 L CA -0.677 53.911 54.840 -0.420 0.000 0.920 239 L CB -1.446 40.171 42.059 -0.737 0.000 1.176 239 L HN 0.304 nan 8.230 nan 0.000 0.495 240 P HA 0.412 nan 4.420 nan 0.000 0.277 240 P C -0.797 176.348 177.300 -0.258 0.000 1.240 240 P CA -0.553 62.458 63.100 -0.149 0.000 0.798 240 P CB 1.644 33.325 31.700 -0.032 0.000 0.979 241 K N 0.693 120.989 120.400 -0.173 0.000 2.318 241 K HA 0.488 4.807 4.320 -0.001 0.000 0.249 241 K C -1.466 175.070 176.600 -0.107 0.000 0.942 241 K CA -0.708 55.477 56.287 -0.170 0.000 0.808 241 K CB 1.643 34.073 32.500 -0.116 0.000 1.189 241 K HN 0.482 nan 8.250 nan 0.000 0.428 242 c N 5.059 123.603 118.600 -0.094 0.000 2.281 242 c HA 0.624 5.193 4.570 -0.001 0.000 0.323 242 c C -0.800 173.355 174.090 0.108 0.000 1.270 242 c CA -0.397 55.927 56.329 -0.008 0.000 1.559 242 c CB -0.536 41.938 42.510 -0.059 0.000 2.239 242 c HN 0.494 nan 8.230 nan 0.000 0.488 243 V N 5.364 125.341 119.914 0.106 0.000 2.604 243 V HA 0.690 4.810 4.120 -0.001 0.000 0.305 243 V C -0.055 176.058 176.094 0.032 0.000 1.043 243 V CA -0.892 61.459 62.300 0.086 0.000 0.888 243 V CB 1.242 33.072 31.823 0.012 0.000 0.995 243 V HN 1.032 nan 8.190 nan 0.000 0.429 244 R N 0.000 120.398 120.500 -0.170 0.000 2.786 244 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 244 R CA 0.000 55.882 56.100 -0.364 0.000 0.921 244 R CB 0.000 29.760 30.300 -0.900 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535