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 1g40_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 KcV 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 0.000 174.981 174.990 -0.014 0.000 1.270 1 C CA 0.000 59.089 59.018 0.118 0.000 1.963 1 C CB 0.000 27.827 27.740 0.144 0.000 2.134 2 c N 1.733 120.284 118.600 -0.080 0.000 2.411 2 c HA 0.860 5.430 4.570 0.000 0.000 0.358 2 c C 1.118 175.127 174.090 -0.135 0.000 1.349 2 c CA 0.219 56.369 56.329 -0.299 0.000 2.326 2 c CB 1.185 43.394 42.510 -0.502 0.000 2.166 2 c HN 0.983 nan 8.230 nan 0.000 0.609 3 T N 0.833 115.336 114.554 -0.085 0.000 2.870 3 T HA 0.543 4.893 4.350 0.000 0.000 0.277 3 T C 0.015 174.801 174.700 0.142 0.000 1.000 3 T CA -0.490 61.656 62.100 0.076 0.000 0.982 3 T CB 0.625 69.586 68.868 0.155 0.000 1.249 3 T HN 0.708 nan 8.240 nan 0.000 0.589 4 I N -1.128 119.518 120.570 0.127 0.000 3.269 4 I HA 0.425 4.595 4.170 0.000 0.000 0.287 4 I C -2.320 173.881 176.117 0.140 0.000 1.152 4 I CA -2.040 59.323 61.300 0.106 0.000 1.263 4 I CB -1.063 36.983 38.000 0.075 0.000 1.439 4 I HN 0.327 nan 8.210 nan 0.000 0.637 5 P HA -0.078 nan 4.420 nan 0.000 0.270 5 P C -0.391 176.943 177.300 0.057 0.000 1.181 5 P CA 0.345 63.490 63.100 0.074 0.000 0.767 5 P CB 0.250 31.983 31.700 0.055 0.000 0.799 6 S N 2.157 117.858 115.700 0.003 0.000 2.632 6 S HA 0.417 4.887 4.470 0.000 0.000 0.267 6 S C 0.269 174.840 174.600 -0.048 0.000 1.193 6 S CA -0.475 57.690 58.200 -0.058 0.000 1.003 6 S CB 0.814 63.939 63.200 -0.126 0.000 1.073 6 S HN 0.414 nan 8.310 nan 0.000 0.553 7 R N 1.035 121.485 120.500 -0.083 0.000 2.647 7 R HA 0.344 4.685 4.340 0.000 0.000 0.295 7 R C -2.673 173.552 176.300 -0.125 0.000 1.267 7 R CA -0.802 55.250 56.100 -0.080 0.000 1.386 7 R CB 0.895 31.167 30.300 -0.047 0.000 1.309 7 R HN 0.600 nan 8.270 nan 0.000 0.692 8 P HA 0.428 nan 4.420 nan 0.000 0.301 8 P C -0.430 176.727 177.300 -0.237 0.000 1.337 8 P CA -0.535 62.425 63.100 -0.232 0.000 0.889 8 P CB 1.739 33.251 31.700 -0.313 0.000 1.050 9 I N 2.449 122.909 120.570 -0.184 0.000 2.301 9 I HA 0.168 4.338 4.170 0.000 0.000 0.292 9 I C 0.131 176.135 176.117 -0.189 0.000 1.046 9 I CA -0.430 60.782 61.300 -0.146 0.000 1.282 9 I CB -0.250 37.697 38.000 -0.089 0.000 1.409 9 I HN 0.342 nan 8.210 nan 0.000 0.484 10 N N 5.222 123.803 118.700 -0.197 0.000 2.688 10 N HA -0.143 4.597 4.740 0.000 0.000 0.261 10 N C -0.857 174.360 175.510 -0.488 0.000 1.116 10 N CA 0.807 53.701 53.050 -0.261 0.000 0.689 10 N CB -0.454 37.916 38.487 -0.195 0.000 0.882 10 N HN 0.563 nan 8.380 nan 0.000 0.554 11 M N -0.018 119.298 119.600 -0.473 0.000 2.907 11 M HA 0.377 4.857 4.480 0.000 0.000 0.282 11 M C -0.379 175.653 176.300 -0.448 0.000 1.259 11 M CA -0.654 54.340 55.300 -0.509 0.000 0.753 11 M CB 0.886 33.207 32.600 -0.465 0.000 1.744 11 M HN 0.129 nan 8.290 nan 0.000 0.434 12 K N 0.591 120.790 120.400 -0.334 0.000 2.339 12 K HA 0.478 4.799 4.320 0.000 0.000 0.286 12 K C -1.456 175.101 176.600 -0.071 0.000 1.050 12 K CA 0.098 56.319 56.287 -0.110 0.000 0.956 12 K CB -0.026 32.459 32.500 -0.025 0.000 0.990 12 K HN 0.270 nan 8.250 nan 0.000 0.475 13 F N 1.833 121.834 119.950 0.084 0.000 2.379 13 F HA 0.229 4.756 4.527 0.000 0.000 0.332 13 F C 0.672 176.497 175.800 0.041 0.000 1.096 13 F CA -0.750 57.291 58.000 0.068 0.000 1.105 13 F CB 1.369 40.375 39.000 0.009 0.000 1.189 13 F HN 0.312 nan 8.300 nan 0.000 0.515 14 K N 2.418 122.892 120.400 0.124 0.000 2.336 14 K HA 0.139 4.459 4.320 0.000 0.000 0.290 14 K C -0.776 175.815 176.600 -0.015 0.000 1.067 14 K CA -0.031 56.186 56.287 -0.116 0.000 0.962 14 K CB 0.004 32.360 32.500 -0.239 0.000 1.008 14 K HN 0.397 nan 8.250 nan 0.000 0.467 15 N N 1.431 120.115 118.700 -0.027 0.000 2.430 15 N HA 0.066 4.806 4.740 0.000 0.000 0.290 15 N C -1.703 173.779 175.510 -0.046 0.000 1.063 15 N CA -0.153 52.888 53.050 -0.016 0.000 0.883 15 N CB 1.297 39.805 38.487 0.034 0.000 1.465 15 N HN 0.531 nan 8.380 nan 0.000 0.493 16 S N 1.358 117.028 115.700 -0.049 0.000 3.723 16 S HA -0.104 4.367 4.470 0.000 0.000 0.621 16 S C -0.078 174.486 174.600 -0.060 0.000 0.618 16 S CA 0.550 58.720 58.200 -0.049 0.000 1.427 16 S CB -1.563 61.614 63.200 -0.038 0.000 0.882 16 S HN 1.248 nan 8.310 nan 0.000 0.913 17 V N 2.297 122.177 119.914 -0.057 0.000 4.689 17 V HA 0.374 4.494 4.120 0.000 0.000 0.158 17 V C -0.696 175.370 176.094 -0.046 0.000 1.405 17 V CA 1.072 63.338 62.300 -0.057 0.000 0.791 17 V CB -0.418 31.357 31.823 -0.079 0.000 0.887 17 V HN 1.065 nan 8.190 nan 0.000 0.618 18 E N 0.661 120.831 120.200 -0.050 0.000 2.466 18 E HA 0.488 4.838 4.350 0.000 0.000 0.308 18 E C -1.338 175.239 176.600 -0.039 0.000 0.933 18 E CA 0.187 56.564 56.400 -0.039 0.000 0.800 18 E CB 1.874 31.553 29.700 -0.035 0.000 1.434 18 E HN 0.412 nan 8.360 nan 0.000 0.389 19 T N 2.659 117.194 114.554 -0.033 0.000 3.042 19 T HA 0.307 4.657 4.350 0.000 0.000 0.356 19 T C -0.637 174.048 174.700 -0.024 0.000 1.233 19 T CA -0.815 61.267 62.100 -0.029 0.000 1.038 19 T CB 0.229 69.079 68.868 -0.029 0.000 1.089 19 T HN 0.210 nan 8.240 nan 0.000 0.531 20 D N 1.175 121.560 120.400 -0.025 0.000 2.326 20 D HA 0.555 5.196 4.640 0.000 0.000 0.251 20 D C 1.104 177.388 176.300 -0.026 0.000 1.023 20 D CA -0.696 53.289 54.000 -0.026 0.000 0.966 20 D CB 1.852 42.631 40.800 -0.035 0.000 1.156 20 D HN 0.400 nan 8.370 nan 0.000 0.494 21 A N 1.513 124.318 122.820 -0.025 0.000 1.843 21 A HA -0.041 4.279 4.320 0.000 0.000 0.213 21 A C 0.810 178.369 177.584 -0.041 0.000 1.202 21 A CA 0.907 52.931 52.037 -0.021 0.000 0.607 21 A CB -0.036 18.956 19.000 -0.013 0.000 0.847 21 A HN 0.440 nan 8.150 nan 0.000 0.445 22 N N -0.948 117.715 118.700 -0.061 0.000 2.479 22 N HA 0.637 5.378 4.740 0.000 0.000 0.261 22 N C 0.009 175.405 175.510 -0.191 0.000 0.979 22 N CA 0.623 53.595 53.050 -0.129 0.000 0.930 22 N CB 1.825 40.261 38.487 -0.085 0.000 1.172 22 N HN 0.372 nan 8.380 nan 0.000 0.499 23 A N 2.726 125.381 122.820 -0.276 0.000 1.780 23 A HA 0.202 4.522 4.320 0.000 0.000 0.178 23 A C 0.059 177.394 177.584 -0.414 0.000 2.054 23 A CA -0.274 51.610 52.037 -0.256 0.000 1.289 23 A CB -0.208 18.725 19.000 -0.112 0.000 0.942 23 A HN 0.619 nan 8.150 nan 0.000 0.659 24 N N -0.251 118.283 118.700 -0.277 0.000 2.353 24 N HA 0.199 4.939 4.740 0.000 0.000 0.248 24 N C -0.461 174.801 175.510 -0.412 0.000 1.240 24 N CA 1.222 54.109 53.050 -0.271 0.000 0.862 24 N CB 0.602 38.955 38.487 -0.223 0.000 1.086 24 N HN 0.596 nan 8.380 nan 0.000 0.453 25 Y N -0.709 119.497 120.300 -0.158 0.000 3.122 25 Y HA 0.084 4.634 4.550 0.000 0.000 0.141 25 Y C 0.777 176.580 175.900 -0.163 0.000 0.952 25 Y CA -0.477 57.532 58.100 -0.151 0.000 1.885 25 Y CB -0.475 37.930 38.460 -0.092 0.000 1.325 25 Y HN 0.333 nan 8.280 nan 0.000 0.247 26 N N 1.759 120.549 118.700 0.150 0.000 2.271 26 N HA 0.096 4.836 4.740 0.000 0.000 0.276 26 N C 1.722 177.227 175.510 -0.008 0.000 1.292 26 N CA 0.805 53.879 53.050 0.040 0.000 0.934 26 N CB -0.516 38.011 38.487 0.067 0.000 1.037 26 N HN 0.429 nan 8.380 nan 0.000 0.483 27 I N -1.896 118.672 120.570 -0.003 0.000 3.187 27 I HA -0.268 3.902 4.170 0.000 0.000 0.193 27 I C 0.943 177.055 176.117 -0.007 0.000 0.840 27 I CA 1.961 63.257 61.300 -0.007 0.000 1.121 27 I CB -1.138 36.862 38.000 0.001 0.000 0.859 27 I HN 0.412 nan 8.210 nan 0.000 0.334 28 G N 1.354 110.154 108.800 0.000 0.000 2.824 28 G HA2 0.458 4.418 3.960 0.000 0.000 0.288 28 G HA3 0.458 4.418 3.960 0.000 0.000 0.288 28 G C -1.568 173.336 174.900 0.007 0.000 1.554 28 G CA -0.282 44.820 45.100 0.004 0.000 1.107 28 G HN 0.379 nan 8.290 nan 0.000 0.566 29 D N 2.222 122.626 120.400 0.006 0.000 2.408 29 D HA 0.286 4.926 4.640 0.000 0.000 0.261 29 D C -0.382 175.954 176.300 0.060 0.000 1.190 29 D CA -0.046 53.964 54.000 0.017 0.000 0.910 29 D CB 1.727 42.524 40.800 -0.006 0.000 1.097 29 D HN 0.172 nan 8.370 nan 0.000 0.522 30 T N 3.193 117.777 114.554 0.050 0.000 2.781 30 T HA 0.427 4.777 4.350 0.000 0.000 0.305 30 T C 0.811 175.515 174.700 0.005 0.000 1.001 30 T CA -0.413 61.730 62.100 0.073 0.000 0.950 30 T CB 0.457 69.371 68.868 0.076 0.000 0.955 30 T HN 0.189 nan 8.240 nan 0.000 0.471 31 I N 2.483 123.043 120.570 -0.018 0.000 2.359 31 I HA 0.378 4.548 4.170 0.000 0.000 0.294 31 I C 0.506 176.408 176.117 -0.359 0.000 0.987 31 I CA -0.899 60.289 61.300 -0.185 0.000 1.225 31 I CB 1.204 39.075 38.000 -0.215 0.000 1.366 31 I HN 0.433 nan 8.210 nan 0.000 0.466 32 E N 5.076 124.991 120.200 -0.475 0.000 2.266 32 E HA 0.359 4.709 4.350 0.000 0.000 0.277 32 E C -1.516 174.812 176.600 -0.454 0.000 1.018 32 E CA -0.593 55.341 56.400 -0.777 0.000 0.840 32 E CB 1.279 30.356 29.700 -1.038 0.000 1.082 32 E HN 0.397 nan 8.360 nan 0.000 0.395 33 Y N 1.426 121.659 120.300 -0.111 0.000 2.342 33 Y HA 0.325 4.875 4.550 0.000 0.000 0.334 33 Y C 0.032 175.943 175.900 0.019 0.000 1.067 33 Y CA -0.694 57.400 58.100 -0.011 0.000 1.128 33 Y CB 0.964 39.439 38.460 0.025 0.000 1.200 33 Y HN 0.239 nan 8.280 nan 0.000 0.464 34 L N 3.809 125.137 121.223 0.174 0.000 2.298 34 L HA 0.416 4.757 4.340 0.000 0.000 0.284 34 L C -0.584 176.376 176.870 0.149 0.000 1.013 34 L CA -0.574 54.345 54.840 0.131 0.000 0.824 34 L CB 0.936 43.044 42.059 0.082 0.000 1.221 34 L HN 0.742 nan 8.230 nan 0.000 0.418 35 c N 3.183 121.856 118.600 0.121 0.000 2.649 35 c HA 0.291 4.861 4.570 0.000 0.000 0.377 35 c C 0.720 174.907 174.090 0.162 0.000 1.321 35 c CA -0.707 55.684 56.329 0.105 0.000 2.368 35 c CB 0.563 43.127 42.510 0.089 0.000 2.597 35 c HN 0.485 nan 8.230 nan 0.000 0.678 36 L N 2.519 123.868 121.223 0.210 0.000 2.418 36 L HA 0.237 4.578 4.340 0.000 0.000 0.265 36 L C -1.250 175.817 176.870 0.329 0.000 1.143 36 L CA -1.094 53.918 54.840 0.287 0.000 0.809 36 L CB -0.133 42.109 42.059 0.304 0.000 1.124 36 L HN 0.477 nan 8.230 nan 0.000 0.456 37 P HA -0.188 nan 4.420 nan 0.000 0.150 37 P C 0.287 177.572 177.300 -0.024 0.000 1.188 37 P CA 1.240 64.379 63.100 0.066 0.000 0.922 37 P CB -0.398 31.336 31.700 0.057 0.000 1.554 38 G N -3.853 104.917 108.800 -0.050 0.000 3.198 38 G HA2 0.008 3.968 3.960 0.000 0.000 0.228 38 G HA3 0.008 3.968 3.960 0.000 0.000 0.228 38 G C -0.810 173.911 174.900 -0.298 0.000 1.499 38 G CA -0.776 44.221 45.100 -0.171 0.000 1.104 38 G HN 0.104 nan 8.290 nan 0.000 0.563 39 Y N 0.442 120.731 120.300 -0.018 0.000 2.562 39 Y HA 0.808 5.358 4.550 0.000 0.000 0.343 39 Y C 0.558 176.427 175.900 -0.052 0.000 1.025 39 Y CA -1.114 56.966 58.100 -0.034 0.000 1.082 39 Y CB 1.517 39.957 38.460 -0.033 0.000 1.264 39 Y HN 0.160 nan 8.280 nan 0.000 0.478 40 R N 1.272 121.845 120.500 0.123 0.000 2.711 40 R HA 0.484 4.825 4.340 0.000 0.000 0.284 40 R C -1.105 175.164 176.300 -0.051 0.000 0.968 40 R CA -1.190 54.903 56.100 -0.010 0.000 0.924 40 R CB 1.712 31.978 30.300 -0.057 0.000 1.162 40 R HN 0.614 nan 8.270 nan 0.000 0.465 41 K N 1.576 121.904 120.400 -0.120 0.000 2.258 41 K HA 0.106 4.427 4.320 0.000 0.000 0.264 41 K C -0.040 176.468 176.600 -0.153 0.000 1.007 41 K CA 0.043 56.241 56.287 -0.148 0.000 0.941 41 K CB 0.660 33.061 32.500 -0.165 0.000 0.966 41 K HN 0.406 nan 8.250 nan 0.000 0.480 42 Q N 0.755 120.481 119.800 -0.125 0.000 2.528 42 Q HA 0.244 4.584 4.340 0.000 0.000 0.289 42 Q C -1.480 174.505 176.000 -0.025 0.000 1.091 42 Q CA -0.921 54.840 55.803 -0.070 0.000 0.797 42 Q CB 1.639 30.348 28.738 -0.048 0.000 1.466 42 Q HN 0.296 nan 8.270 nan 0.000 0.436 43 K N 1.733 122.147 120.400 0.023 0.000 2.371 43 K HA -0.277 4.044 4.320 0.000 0.000 0.242 43 K C 0.282 176.905 176.600 0.038 0.000 1.060 43 K CA 1.176 57.489 56.287 0.044 0.000 1.136 43 K CB -0.520 31.994 32.500 0.023 0.000 0.721 43 K HN 0.810 nan 8.250 nan 0.000 0.481 44 M N -0.809 118.825 119.600 0.057 0.000 2.871 44 M HA -0.206 4.274 4.480 0.000 0.000 0.174 44 M C 0.105 176.440 176.300 0.058 0.000 0.655 44 M CA 2.265 57.596 55.300 0.053 0.000 0.654 44 M CB -1.525 31.101 32.600 0.044 0.000 2.369 44 M HN 0.643 nan 8.290 nan 0.000 0.306 45 G N 0.169 108.993 108.800 0.040 0.000 4.465 45 G HA2 0.597 4.557 3.960 0.000 0.000 0.330 45 G HA3 0.597 4.557 3.960 0.000 0.000 0.330 45 G C -1.880 173.005 174.900 -0.025 0.000 1.475 45 G CA -0.369 44.744 45.100 0.022 0.000 0.955 45 G HN 0.387 nan 8.290 nan 0.000 0.516 46 P HA -0.081 nan 4.420 nan 0.000 0.210 46 P C 1.199 178.388 177.300 -0.185 0.000 1.191 46 P CA 0.431 63.487 63.100 -0.074 0.000 0.917 46 P CB 0.539 32.232 31.700 -0.012 0.000 0.778 47 I N -0.998 119.486 120.570 -0.145 0.000 3.045 47 I HA -0.132 4.038 4.170 0.000 0.000 0.288 47 I C 1.404 177.446 176.117 -0.124 0.000 1.238 47 I CA 0.067 61.252 61.300 -0.191 0.000 1.396 47 I CB -0.119 37.846 38.000 -0.059 0.000 1.355 47 I HN -0.092 nan 8.210 nan 0.000 0.601 48 Y N 2.517 122.874 120.300 0.096 0.000 2.188 48 Y HA 0.359 4.909 4.550 0.000 0.000 0.360 48 Y C 0.769 176.760 175.900 0.151 0.000 1.324 48 Y CA -0.814 57.377 58.100 0.152 0.000 1.726 48 Y CB 0.073 38.574 38.460 0.069 0.000 1.536 48 Y HN 0.510 nan 8.280 nan 0.000 0.628 49 A N 1.354 124.359 122.820 0.307 0.000 2.396 49 A HA 0.335 4.655 4.320 0.000 0.000 0.279 49 A C -0.201 177.596 177.584 0.356 0.000 1.165 49 A CA -0.491 51.692 52.037 0.244 0.000 0.824 49 A CB -0.561 18.369 19.000 -0.117 0.000 1.100 49 A HN 0.640 nan 8.150 nan 0.000 0.516 50 K N 1.434 122.052 120.400 0.364 0.000 2.207 50 K HA 0.426 4.746 4.320 0.000 0.000 0.255 50 K C -1.147 175.544 176.600 0.152 0.000 0.941 50 K CA -0.498 55.924 56.287 0.224 0.000 0.825 50 K CB 2.036 34.602 32.500 0.111 0.000 1.119 50 K HN 0.644 nan 8.250 nan 0.000 0.430 51 c N 3.265 121.821 118.600 -0.072 0.000 2.246 51 c HA 0.411 4.981 4.570 0.000 0.000 0.329 51 c C 0.557 174.517 174.090 -0.216 0.000 1.221 51 c CA -0.032 56.092 56.329 -0.342 0.000 1.697 51 c CB -1.086 41.137 42.510 -0.479 0.000 2.312 51 c HN 0.823 nan 8.230 nan 0.000 0.509 52 T N 3.238 117.666 114.554 -0.211 0.000 2.628 52 T HA 0.456 4.806 4.350 0.000 0.000 0.223 52 T C 1.328 175.941 174.700 -0.145 0.000 0.959 52 T CA 0.368 62.390 62.100 -0.131 0.000 1.113 52 T CB 0.065 68.887 68.868 -0.077 0.000 2.140 52 T HN 0.600 nan 8.240 nan 0.000 0.516 53 G N -0.208 108.538 108.800 -0.090 0.000 2.641 53 G HA2 0.118 4.079 3.960 0.000 0.000 0.207 53 G HA3 0.118 4.079 3.960 0.000 0.000 0.207 53 G C 1.433 176.307 174.900 -0.043 0.000 1.137 53 G CA 0.550 45.608 45.100 -0.069 0.000 0.824 53 G HN 0.543 nan 8.290 nan 0.000 0.547 54 T N 0.220 114.772 114.554 -0.004 0.000 2.818 54 T HA 0.226 4.577 4.350 0.000 0.000 0.246 54 T C 2.072 176.824 174.700 0.088 0.000 1.036 54 T CA 1.393 63.519 62.100 0.044 0.000 1.160 54 T CB -0.264 68.648 68.868 0.072 0.000 0.869 54 T HN 0.283 nan 8.240 nan 0.000 0.419 55 G N -1.188 107.699 108.800 0.145 0.000 2.543 55 G HA2 0.430 4.391 3.960 0.000 0.000 0.221 55 G HA3 0.430 4.391 3.960 0.000 0.000 0.221 55 G C -0.778 174.281 174.900 0.265 0.000 1.902 55 G CA -0.228 45.040 45.100 0.280 0.000 0.838 55 G HN 0.426 nan 8.290 nan 0.000 0.650 56 W N -1.804 119.459 121.300 -0.063 0.000 3.146 56 W HA 0.428 5.088 4.660 0.000 0.000 0.319 56 W C 0.900 177.207 176.519 -0.355 0.000 1.258 56 W CA -0.157 57.107 57.345 -0.135 0.000 1.189 56 W CB 1.132 30.549 29.460 -0.072 0.000 1.412 56 W HN 0.189 nan 8.180 nan 0.000 0.567 57 T N 0.925 115.458 114.554 -0.034 0.000 2.985 57 T HA 0.045 4.396 4.350 0.000 0.000 0.266 57 T C 0.255 174.780 174.700 -0.292 0.000 1.076 57 T CA 0.735 62.734 62.100 -0.169 0.000 1.135 57 T CB 0.074 68.907 68.868 -0.059 0.000 0.890 57 T HN 0.113 nan 8.240 nan 0.000 0.480 58 L N 1.792 122.886 121.223 -0.215 0.000 2.490 58 L HA 0.420 4.761 4.340 0.000 0.000 0.256 58 L C -1.007 175.777 176.870 -0.143 0.000 1.089 58 L CA -0.836 53.894 54.840 -0.184 0.000 0.916 58 L CB 0.326 42.373 42.059 -0.019 0.000 1.188 58 L HN -0.001 nan 8.230 nan 0.000 0.476 59 F N 1.901 121.894 119.950 0.072 0.000 2.604 59 F HA -0.102 4.425 4.527 0.000 0.000 0.326 59 F C 1.125 176.882 175.800 -0.071 0.000 1.070 59 F CA 0.597 58.604 58.000 0.012 0.000 1.303 59 F CB 0.056 39.058 39.000 0.004 0.000 0.974 59 F HN 0.509 nan 8.300 nan 0.000 0.636 60 N N 2.176 120.904 118.700 0.046 0.000 2.272 60 N HA 0.546 5.286 4.740 0.000 0.000 0.305 60 N C -1.543 173.828 175.510 -0.231 0.000 1.103 60 N CA -0.912 52.017 53.050 -0.201 0.000 0.791 60 N CB 2.711 40.991 38.487 -0.346 0.000 1.356 60 N HN 0.658 nan 8.380 nan 0.000 0.486 61 Q N -0.704 118.898 119.800 -0.330 0.000 2.837 61 Q HA 0.211 4.551 4.340 0.000 0.000 0.239 61 Q C -2.099 173.740 176.000 -0.268 0.000 1.001 61 Q CA -0.843 54.794 55.803 -0.277 0.000 0.960 61 Q CB 0.305 28.940 28.738 -0.172 0.000 1.923 61 Q HN 0.654 nan 8.270 nan 0.000 0.471 62 c N 3.170 121.610 118.600 -0.266 0.000 2.498 62 c HA 0.975 5.545 4.570 0.000 0.000 0.316 62 c C -0.369 173.614 174.090 -0.178 0.000 1.209 62 c CA -0.161 56.037 56.329 -0.219 0.000 1.518 62 c CB 0.556 42.905 42.510 -0.268 0.000 2.147 62 c HN 0.892 nan 8.230 nan 0.000 0.483 63 I N 2.805 123.347 120.570 -0.046 0.000 3.553 63 I HA 0.575 4.746 4.170 0.000 0.000 0.310 63 I C -1.666 174.570 176.117 0.199 0.000 1.227 63 I CA -0.813 60.531 61.300 0.073 0.000 1.050 63 I CB 1.590 39.598 38.000 0.012 0.000 1.315 63 I HN 0.623 nan 8.210 nan 0.000 0.452 64 K N 1.912 122.396 120.400 0.140 0.000 2.535 64 K HA 0.669 4.989 4.320 0.000 0.000 0.250 64 K C -1.426 175.184 176.600 0.016 0.000 0.948 64 K CA -0.542 55.785 56.287 0.065 0.000 0.796 64 K CB 1.811 34.313 32.500 0.004 0.000 1.216 64 K HN 0.564 nan 8.250 nan 0.000 0.432 65 R N 2.120 122.619 120.500 -0.002 0.000 2.687 65 R HA 0.355 4.695 4.340 0.000 0.000 0.265 65 R C -1.627 174.663 176.300 -0.018 0.000 1.048 65 R CA -0.835 55.261 56.100 -0.008 0.000 0.884 65 R CB 1.705 32.007 30.300 0.002 0.000 1.258 65 R HN 0.526 nan 8.270 nan 0.000 0.469 66 R N 0.263 120.748 120.500 -0.024 0.000 2.854 66 R HA 0.482 4.822 4.340 0.000 0.000 0.271 66 R C -1.019 175.241 176.300 -0.067 0.000 0.996 66 R CA -0.440 55.638 56.100 -0.036 0.000 0.961 66 R CB 1.847 32.130 30.300 -0.028 0.000 1.182 66 R HN 0.484 nan 8.270 nan 0.000 0.479 67 c N 3.790 122.312 118.600 -0.131 0.000 2.566 67 c HA 0.352 4.922 4.570 0.000 0.000 0.393 67 c C -1.734 172.294 174.090 -0.103 0.000 1.309 67 c CA -1.422 54.743 56.329 -0.273 0.000 1.801 67 c CB -0.339 41.773 42.510 -0.662 0.000 2.493 67 c HN 0.588 nan 8.230 nan 0.000 0.575 68 P HA 0.102 nan 4.420 nan 0.000 0.285 68 P C -0.607 176.820 177.300 0.212 0.000 1.282 68 P CA -0.123 63.039 63.100 0.104 0.000 0.778 68 P CB 0.200 31.972 31.700 0.120 0.000 1.222 69 S N 0.142 115.948 115.700 0.177 0.000 2.555 69 S HA 0.134 4.604 4.470 0.000 0.000 0.293 69 S C -1.883 172.868 174.600 0.252 0.000 1.248 69 S CA -0.879 57.428 58.200 0.177 0.000 1.096 69 S CB -1.144 62.118 63.200 0.104 0.000 0.881 69 S HN 0.243 nan 8.310 nan 0.000 0.498 70 P HA 0.037 nan 4.420 nan 0.000 0.267 70 P C -0.074 177.192 177.300 -0.056 0.000 1.200 70 P CA -0.383 62.789 63.100 0.121 0.000 0.772 70 P CB 0.416 32.136 31.700 0.034 0.000 0.855 71 R N 1.643 122.020 120.500 -0.205 0.000 2.537 71 R HA 0.009 4.349 4.340 0.000 0.000 0.281 71 R C -0.621 175.657 176.300 -0.036 0.000 0.988 71 R CA 0.368 56.402 56.100 -0.110 0.000 1.077 71 R CB -0.855 29.343 30.300 -0.171 0.000 0.932 71 R HN 0.371 nan 8.270 nan 0.000 0.409 72 D N 1.926 122.316 120.400 -0.017 0.000 2.615 72 D HA 0.216 4.856 4.640 0.000 0.000 0.236 72 D C -0.180 176.118 176.300 -0.004 0.000 1.233 72 D CA -0.473 53.524 54.000 -0.005 0.000 0.829 72 D CB -0.004 40.796 40.800 0.000 0.000 1.024 72 D HN 0.399 nan 8.370 nan 0.000 0.490 73 I N 1.789 122.352 120.570 -0.011 0.000 2.821 73 I HA -0.151 4.019 4.170 0.000 0.000 0.294 73 I C 0.635 176.730 176.117 -0.037 0.000 1.210 73 I CA 0.186 61.468 61.300 -0.031 0.000 1.430 73 I CB 0.348 38.305 38.000 -0.071 0.000 1.356 73 I HN 0.052 nan 8.210 nan 0.000 0.563 74 D N 8.733 129.114 120.400 -0.030 0.000 2.433 74 D HA -0.107 4.533 4.640 0.000 0.000 0.274 74 D C 0.079 176.292 176.300 -0.144 0.000 1.344 74 D CA 0.649 54.625 54.000 -0.041 0.000 0.989 74 D CB -0.122 40.690 40.800 0.019 0.000 1.116 74 D HN 0.515 nan 8.370 nan 0.000 0.533 75 N N 1.974 120.520 118.700 -0.256 0.000 2.932 75 N HA -0.108 4.632 4.740 0.000 0.000 0.247 75 N C -0.314 174.972 175.510 -0.374 0.000 1.101 75 N CA 0.826 53.551 53.050 -0.542 0.000 0.672 75 N CB -1.047 36.755 38.487 -1.141 0.000 0.985 75 N HN 0.657 nan 8.380 nan 0.000 0.561 76 G N 0.986 109.686 108.800 -0.168 0.000 3.148 76 G HA2 0.318 4.278 3.960 0.000 0.000 0.300 76 G HA3 0.318 4.278 3.960 0.000 0.000 0.300 76 G C -0.735 174.229 174.900 0.107 0.000 2.403 76 G CA -0.542 44.578 45.100 0.033 0.000 0.763 76 G HN 0.093 nan 8.290 nan 0.000 0.371 77 Q N 2.352 122.127 119.800 -0.042 0.000 2.307 77 Q HA 0.405 4.745 4.340 0.000 0.000 0.262 77 Q C 0.153 175.979 176.000 -0.290 0.000 0.961 77 Q CA -1.056 54.670 55.803 -0.128 0.000 0.882 77 Q CB 2.718 31.397 28.738 -0.098 0.000 1.264 77 Q HN 0.567 nan 8.270 nan 0.000 0.446 78 L N 0.386 121.332 121.223 -0.463 0.000 2.290 78 L HA 0.408 4.748 4.340 0.000 0.000 0.284 78 L C -0.340 176.351 176.870 -0.298 0.000 1.078 78 L CA 0.072 54.556 54.840 -0.594 0.000 0.815 78 L CB 0.469 42.022 42.059 -0.844 0.000 1.162 78 L HN 0.536 nan 8.230 nan 0.000 0.435 79 D N 4.822 125.080 120.400 -0.236 0.000 3.072 79 D HA 0.430 5.070 4.640 0.000 0.000 0.250 79 D C 0.726 176.961 176.300 -0.108 0.000 1.304 79 D CA 0.269 54.185 54.000 -0.139 0.000 0.861 79 D CB 0.894 41.631 40.800 -0.105 0.000 1.062 79 D HN 0.615 nan 8.370 nan 0.000 0.481 80 I N -1.668 118.835 120.570 -0.111 0.000 3.228 80 I HA 0.529 4.700 4.170 0.000 0.000 0.157 80 I C 1.128 177.219 176.117 -0.043 0.000 0.440 80 I CA -0.773 60.489 61.300 -0.063 0.000 2.985 80 I CB 1.005 38.971 38.000 -0.056 0.000 1.400 80 I HN 0.152 nan 8.210 nan 0.000 0.501 81 G N -0.471 108.324 108.800 -0.009 0.000 2.899 81 G HA2 0.478 4.439 3.960 0.000 0.000 0.137 81 G HA3 0.478 4.439 3.960 0.000 0.000 0.137 81 G C -0.979 173.973 174.900 0.086 0.000 1.198 81 G CA 0.201 45.312 45.100 0.018 0.000 1.126 81 G HN 0.674 nan 8.290 nan 0.000 0.589 82 G N -0.976 107.880 108.800 0.093 0.000 2.389 82 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 82 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 82 G C -1.213 173.750 174.900 0.106 0.000 1.137 82 G CA -0.045 45.140 45.100 0.142 0.000 0.870 82 G HN 1.300 nan 8.290 nan 0.000 0.496 83 V N 0.448 120.412 119.914 0.083 0.000 3.182 83 V HA 0.428 4.548 4.120 0.000 0.000 0.308 83 V C -0.206 175.848 176.094 -0.066 0.000 1.240 83 V CA -0.632 61.673 62.300 0.009 0.000 1.063 83 V CB 2.229 34.069 31.823 0.029 0.000 1.076 83 V HN 0.747 nan 8.190 nan 0.000 0.446 84 D N 1.468 121.854 120.400 -0.023 0.000 2.128 84 D HA 0.052 4.692 4.640 0.000 0.000 0.213 84 D C 0.530 176.845 176.300 0.025 0.000 0.983 84 D CA 2.147 56.142 54.000 -0.009 0.000 0.889 84 D CB 0.164 40.975 40.800 0.019 0.000 1.018 84 D HN 0.507 nan 8.370 nan 0.000 0.448 85 F N -0.762 119.106 119.950 -0.136 0.000 3.033 85 F HA 0.399 4.927 4.527 0.000 0.000 0.332 85 F C -0.409 175.364 175.800 -0.044 0.000 1.266 85 F CA -0.351 57.567 58.000 -0.136 0.000 0.998 85 F CB 0.603 39.533 39.000 -0.117 0.000 1.438 85 F HN -0.028 nan 8.300 nan 0.000 0.501 86 G N 1.695 110.640 108.800 0.241 0.000 4.465 86 G HA2 0.492 4.452 3.960 0.000 0.000 0.330 86 G HA3 0.492 4.452 3.960 0.000 0.000 0.330 86 G C -1.227 173.753 174.900 0.132 0.000 1.475 86 G CA -0.060 45.166 45.100 0.210 0.000 0.955 86 G HN 0.831 nan 8.290 nan 0.000 0.516 87 S N -0.494 115.282 115.700 0.127 0.000 2.582 87 S HA 0.474 4.944 4.470 0.000 0.000 0.296 87 S C -0.559 174.071 174.600 0.050 0.000 1.118 87 S CA -0.377 57.875 58.200 0.087 0.000 0.947 87 S CB 0.861 64.110 63.200 0.082 0.000 1.131 87 S HN 1.075 nan 8.310 nan 0.000 0.453 88 S N 3.526 119.185 115.700 -0.068 0.000 2.399 88 S HA 0.650 5.120 4.470 0.000 0.000 0.301 88 S C -0.204 174.285 174.600 -0.185 0.000 1.093 88 S CA -0.637 57.363 58.200 -0.333 0.000 1.077 88 S CB -0.478 62.382 63.200 -0.566 0.000 0.980 88 S HN 0.663 nan 8.310 nan 0.000 0.494 89 I N 3.217 123.712 120.570 -0.125 0.000 2.331 89 I HA 0.265 4.435 4.170 0.000 0.000 0.292 89 I C 0.642 176.648 176.117 -0.184 0.000 0.998 89 I CA -0.203 61.005 61.300 -0.154 0.000 1.267 89 I CB 1.109 38.989 38.000 -0.199 0.000 1.386 89 I HN 0.510 nan 8.210 nan 0.000 0.476 90 T N 5.212 119.659 114.554 -0.178 0.000 2.869 90 T HA 0.279 4.629 4.350 0.000 0.000 0.295 90 T C -0.460 174.115 174.700 -0.209 0.000 0.987 90 T CA -0.020 62.014 62.100 -0.109 0.000 1.109 90 T CB 0.086 68.906 68.868 -0.080 0.000 0.932 90 T HN 0.172 nan 8.240 nan 0.000 0.518 91 Y N 2.433 122.672 120.300 -0.102 0.000 2.425 91 Y HA 0.319 4.869 4.550 0.000 0.000 0.347 91 Y C 1.146 176.985 175.900 -0.100 0.000 0.976 91 Y CA -0.681 57.352 58.100 -0.112 0.000 1.190 91 Y CB 0.655 39.041 38.460 -0.124 0.000 1.136 91 Y HN 0.677 nan 8.280 nan 0.000 0.517 92 S N 2.958 118.618 115.700 -0.066 0.000 2.499 92 S HA 0.489 4.959 4.470 0.000 0.000 0.275 92 S C -0.275 174.278 174.600 -0.079 0.000 1.257 92 S CA -0.779 57.382 58.200 -0.065 0.000 1.050 92 S CB 0.087 63.234 63.200 -0.087 0.000 0.937 92 S HN 0.605 nan 8.310 nan 0.000 0.490 93 c N 3.459 122.008 118.600 -0.085 0.000 2.470 93 c HA 0.579 5.150 4.570 0.000 0.000 0.341 93 c C 0.270 174.262 174.090 -0.163 0.000 1.190 93 c CA -0.915 55.318 56.329 -0.160 0.000 1.904 93 c CB 0.821 43.268 42.510 -0.106 0.000 2.354 93 c HN 0.959 nan 8.230 nan 0.000 0.509 94 N N 0.781 119.314 118.700 -0.278 0.000 2.438 94 N HA 0.322 5.062 4.740 0.000 0.000 0.282 94 N C -0.212 175.294 175.510 -0.007 0.000 1.037 94 N CA -0.031 52.925 53.050 -0.158 0.000 0.942 94 N CB 0.815 39.123 38.487 -0.297 0.000 1.136 94 N HN 0.791 nan 8.380 nan 0.000 0.481 95 S N 0.796 116.513 115.700 0.028 0.000 3.074 95 S HA 0.226 4.696 4.470 0.000 0.000 0.359 95 S C 1.220 175.857 174.600 0.061 0.000 1.207 95 S CA 0.345 58.566 58.200 0.036 0.000 1.061 95 S CB -0.479 62.742 63.200 0.035 0.000 0.769 95 S HN 0.914 nan 8.310 nan 0.000 0.512 96 G N 2.702 111.488 108.800 -0.022 0.000 2.169 96 G HA2 -0.112 3.848 3.960 0.000 0.000 0.173 96 G HA3 -0.112 3.848 3.960 0.000 0.000 0.173 96 G C -0.420 174.321 174.900 -0.265 0.000 2.429 96 G CA -0.365 44.662 45.100 -0.121 0.000 1.467 96 G HN 0.707 nan 8.290 nan 0.000 0.454 97 Y N 4.039 124.174 120.300 -0.276 0.000 2.903 97 Y HA 0.376 4.926 4.550 0.000 0.000 0.338 97 Y C 1.146 176.850 175.900 -0.327 0.000 1.265 97 Y CA 0.406 58.354 58.100 -0.253 0.000 1.532 97 Y CB 0.084 38.432 38.460 -0.186 0.000 1.293 97 Y HN 0.328 nan 8.280 nan 0.000 0.609 98 H N 2.933 122.061 119.070 0.097 0.000 2.469 98 H HA 0.315 4.871 4.556 0.000 0.000 0.342 98 H C -0.520 174.820 175.328 0.020 0.000 1.115 98 H CA -1.025 55.047 56.048 0.040 0.000 1.204 98 H CB 1.710 31.480 29.762 0.012 0.000 1.492 98 H HN 0.550 nan 8.280 nan 0.000 0.499 99 L N 4.052 125.349 121.223 0.124 0.000 2.433 99 L HA 0.091 4.432 4.340 0.000 0.000 0.275 99 L C 0.333 177.215 176.870 0.020 0.000 1.128 99 L CA -0.033 54.827 54.840 0.033 0.000 0.875 99 L CB 0.076 42.140 42.059 0.009 0.000 1.171 99 L HN 0.429 nan 8.230 nan 0.000 0.463 100 I N 4.819 125.384 120.570 -0.009 0.000 2.268 100 I HA 0.508 4.678 4.170 0.000 0.000 0.290 100 I C 0.764 176.854 176.117 -0.044 0.000 1.125 100 I CA -0.065 61.224 61.300 -0.018 0.000 1.236 100 I CB -0.064 37.928 38.000 -0.015 0.000 1.469 100 I HN 0.748 nan 8.210 nan 0.000 0.512 101 G N 3.998 112.777 108.800 -0.036 0.000 2.369 101 G HA2 -0.049 3.912 3.960 0.000 0.000 0.295 101 G HA3 -0.049 3.912 3.960 0.000 0.000 0.295 101 G C -1.283 173.602 174.900 -0.025 0.000 1.298 101 G CA -0.890 44.187 45.100 -0.040 0.000 0.940 101 G HN 0.379 nan 8.290 nan 0.000 0.536 102 E N 0.171 120.364 120.200 -0.012 0.000 2.414 102 E HA 0.294 4.644 4.350 0.000 0.000 0.263 102 E C 0.037 176.642 176.600 0.009 0.000 1.000 102 E CA 0.280 56.689 56.400 0.016 0.000 0.914 102 E CB 1.044 30.773 29.700 0.049 0.000 0.948 102 E HN 0.455 nan 8.360 nan 0.000 0.444 103 S N 5.046 120.761 115.700 0.024 0.000 3.363 103 S HA 0.238 4.708 4.470 0.000 0.000 0.267 103 S C -0.740 173.886 174.600 0.044 0.000 1.288 103 S CA -0.218 57.999 58.200 0.029 0.000 0.948 103 S CB -0.462 62.757 63.200 0.032 0.000 1.397 103 S HN 0.453 nan 8.310 nan 0.000 0.493 104 K N 1.648 122.081 120.400 0.054 0.000 3.063 104 K HA -0.010 4.310 4.320 0.000 0.000 0.367 104 K C -1.603 174.995 176.600 -0.004 0.000 1.279 104 K CA -0.181 56.113 56.287 0.012 0.000 1.008 104 K CB 0.157 32.603 32.500 -0.090 0.000 1.270 104 K HN 0.378 nan 8.250 nan 0.000 0.428 105 S N 2.364 118.082 115.700 0.030 0.000 2.451 105 S HA 0.588 5.058 4.470 0.000 0.000 0.301 105 S C -1.409 173.222 174.600 0.053 0.000 1.116 105 S CA -0.451 57.800 58.200 0.086 0.000 1.093 105 S CB 0.420 63.722 63.200 0.169 0.000 1.017 105 S HN 0.327 nan 8.310 nan 0.000 0.482 106 Y N 0.742 121.166 120.300 0.206 0.000 2.364 106 Y HA 0.366 4.916 4.550 0.001 0.000 0.340 106 Y C 0.556 176.591 175.900 0.225 0.000 0.975 106 Y CA -0.895 57.307 58.100 0.170 0.000 1.089 106 Y CB 0.992 39.469 38.460 0.028 0.000 1.192 106 Y HN 0.649 nan 8.280 nan 0.000 0.454 107 c N 5.017 123.782 118.600 0.276 0.000 2.648 107 c HA 0.112 4.682 4.570 0.000 0.000 0.415 107 c C 0.605 174.506 174.090 -0.315 0.000 1.366 107 c CA -0.475 55.743 56.329 -0.185 0.000 1.756 107 c CB -0.866 41.159 42.510 -0.809 0.000 2.549 107 c HN 0.695 nan 8.230 nan 0.000 0.597 108 E N 4.603 124.673 120.200 -0.218 0.000 2.924 108 E HA -0.020 4.331 4.350 0.000 0.000 0.236 108 E C 0.258 176.423 176.600 -0.725 0.000 1.028 108 E CA 0.563 56.781 56.400 -0.304 0.000 0.952 108 E CB -0.089 29.540 29.700 -0.118 0.000 0.918 108 E HN 0.657 nan 8.360 nan 0.000 0.536 109 L N 0.114 120.859 121.223 -0.798 0.000 2.642 109 L HA 0.769 5.109 4.340 0.000 0.000 0.229 109 L C 0.959 177.742 176.870 -0.144 0.000 1.179 109 L CA -0.314 53.850 54.840 -1.126 0.000 0.834 109 L CB 0.209 41.876 42.059 -0.654 0.000 1.515 109 L HN 0.414 nan 8.230 nan 0.000 0.512 110 G N -0.719 108.267 108.800 0.309 0.000 2.956 110 G HA2 0.262 4.222 3.960 0.000 0.000 0.263 110 G HA3 0.262 4.222 3.960 0.000 0.000 0.263 110 G C -0.124 174.963 174.900 0.311 0.000 1.090 110 G CA 0.018 45.246 45.100 0.214 0.000 1.185 110 G HN 0.982 nan 8.290 nan 0.000 0.566 111 S N -2.045 113.828 115.700 0.289 0.000 2.547 111 S HA 0.259 4.730 4.470 0.000 0.000 0.282 111 S C 0.661 174.892 174.600 -0.616 0.000 0.813 111 S CA 0.091 58.236 58.200 -0.091 0.000 1.250 111 S CB -0.395 62.775 63.200 -0.051 0.000 1.554 111 S HN 1.230 nan 8.310 nan 0.000 0.438 112 T N 1.118 115.317 114.554 -0.593 0.000 3.145 112 T HA 0.345 4.695 4.350 0.000 0.000 0.255 112 T C 1.225 175.422 174.700 -0.838 0.000 1.039 112 T CA 0.420 62.074 62.100 -0.743 0.000 0.928 112 T CB 0.159 68.827 68.868 -0.333 0.000 1.029 112 T HN 0.730 nan 8.240 nan 0.000 0.554 113 G N 2.105 110.387 108.800 -0.864 0.000 3.056 113 G HA2 0.498 4.458 3.960 0.000 0.000 0.175 113 G HA3 0.498 4.458 3.960 0.000 0.000 0.175 113 G C -0.056 174.723 174.900 -0.201 0.000 1.894 113 G CA 0.362 45.213 45.100 -0.415 0.000 0.910 113 G HN 0.840 nan 8.290 nan 0.000 0.462 114 S N -2.705 113.124 115.700 0.214 0.000 2.798 114 S HA 0.463 4.934 4.470 0.000 0.000 0.291 114 S C -0.931 173.741 174.600 0.120 0.000 0.894 114 S CA -0.608 57.802 58.200 0.350 0.000 0.838 114 S CB 0.908 64.188 63.200 0.134 0.000 1.047 114 S HN 0.686 nan 8.310 nan 0.000 0.482 115 M N 0.714 120.325 119.600 0.020 0.000 3.079 115 M HA 0.495 4.976 4.480 0.000 0.000 0.511 115 M C -1.401 174.836 176.300 -0.104 0.000 2.111 115 M CA -0.450 54.834 55.300 -0.026 0.000 0.709 115 M CB 0.799 33.408 32.600 0.014 0.000 3.733 115 M HN 0.848 nan 8.290 nan 0.000 0.466 116 V N 2.224 122.122 119.914 -0.026 0.000 2.583 116 V HA 0.144 4.264 4.120 0.000 0.000 0.287 116 V C -0.377 175.780 176.094 0.104 0.000 1.051 116 V CA -0.340 61.994 62.300 0.057 0.000 1.010 116 V CB 0.389 32.286 31.823 0.124 0.000 0.988 116 V HN 0.707 nan 8.190 nan 0.000 0.478 117 W N 3.217 124.510 121.300 -0.011 0.000 1.671 117 W HA 0.364 5.024 4.660 0.000 0.000 0.407 117 W C 1.217 177.732 176.519 -0.007 0.000 1.867 117 W CA -0.771 56.566 57.345 -0.013 0.000 2.059 117 W CB -0.475 28.995 29.460 0.016 0.000 1.469 117 W HN 0.374 nan 8.180 nan 0.000 0.776 118 N N -0.584 118.287 118.700 0.284 0.000 2.724 118 N HA 0.103 4.843 4.740 0.000 0.000 0.226 118 N C -1.622 173.911 175.510 0.037 0.000 1.030 118 N CA 0.347 53.476 53.050 0.131 0.000 1.038 118 N CB -1.349 37.202 38.487 0.108 0.000 1.475 118 N HN 0.059 nan 8.380 nan 0.000 0.472 119 P HA 0.019 nan 4.420 nan 0.000 0.286 119 P C -0.906 176.271 177.300 -0.206 0.000 1.577 119 P CA 0.395 63.430 63.100 -0.109 0.000 0.805 119 P CB -0.642 30.971 31.700 -0.145 0.000 1.706 120 E N 0.808 120.924 120.200 -0.140 0.000 2.105 120 E HA 0.535 4.885 4.350 0.000 0.000 0.285 120 E C -0.143 176.402 176.600 -0.092 0.000 1.055 120 E CA -0.513 55.798 56.400 -0.148 0.000 0.843 120 E CB 0.080 29.731 29.700 -0.083 0.000 1.067 120 E HN 0.135 nan 8.360 nan 0.000 0.398 121 A N 4.003 126.757 122.820 -0.109 0.000 2.317 121 A HA 0.336 4.657 4.320 0.000 0.000 0.291 121 A C -2.643 174.885 177.584 -0.094 0.000 1.003 121 A CA -1.044 50.948 52.037 -0.074 0.000 0.557 121 A CB -0.616 18.350 19.000 -0.056 0.000 1.504 121 A HN 0.530 nan 8.150 nan 0.000 0.616 122 P HA 0.217 nan 4.420 nan 0.000 0.259 122 P C 0.378 177.622 177.300 -0.095 0.000 1.163 122 P CA 0.159 63.219 63.100 -0.066 0.000 0.760 122 P CB -0.126 31.550 31.700 -0.039 0.000 0.762 123 I N 2.560 123.070 120.570 -0.099 0.000 3.624 123 I HA -0.149 4.021 4.170 0.000 0.000 0.226 123 I C 1.191 177.257 176.117 -0.085 0.000 1.359 123 I CA -0.813 60.413 61.300 -0.123 0.000 1.076 123 I CB -0.989 36.961 38.000 -0.084 0.000 1.508 123 I HN 0.379 nan 8.210 nan 0.000 0.814 124 c N 3.527 122.071 118.600 -0.093 0.000 2.345 124 c HA 0.413 4.983 4.570 0.000 0.000 0.349 124 c C 0.341 174.463 174.090 0.053 0.000 1.130 124 c CA 0.139 56.445 56.329 -0.039 0.000 1.574 124 c CB -2.054 40.401 42.510 -0.092 0.000 2.108 124 c HN 0.860 nan 8.230 nan 0.000 0.516 125 E N 3.420 123.688 120.200 0.114 0.000 2.425 125 E HA 0.499 4.850 4.350 0.000 0.000 0.272 125 E C -1.073 175.580 176.600 0.089 0.000 1.061 125 E CA 0.077 56.585 56.400 0.179 0.000 0.877 125 E CB 1.719 31.487 29.700 0.114 0.000 1.590 125 E HN 1.316 nan 8.360 nan 0.000 0.462 126 S N -0.094 115.614 115.700 0.014 0.000 2.868 126 S HA -0.093 4.377 4.470 0.000 0.000 0.847 126 S C -0.714 173.851 174.600 -0.058 0.000 0.716 126 S CA -0.019 58.175 58.200 -0.010 0.000 1.565 126 S CB -1.716 61.509 63.200 0.041 0.000 1.106 126 S HN 1.662 nan 8.310 nan 0.000 0.590 127 V N 2.151 121.996 119.914 -0.115 0.000 4.959 127 V HA -0.090 4.030 4.120 0.000 0.000 0.370 127 V C -0.075 175.840 176.094 -0.297 0.000 0.656 127 V CA 2.047 64.256 62.300 -0.151 0.000 1.480 127 V CB -1.884 29.900 31.823 -0.064 0.000 1.789 127 V HN 1.854 nan 8.190 nan 0.000 0.474 128 K N 2.971 123.138 120.400 -0.389 0.000 2.575 128 K HA 0.880 5.200 4.320 0.000 0.000 0.279 128 K C -1.264 175.080 176.600 -0.427 0.000 0.969 128 K CA -0.680 55.226 56.287 -0.635 0.000 0.868 128 K CB 1.841 33.491 32.500 -1.416 0.000 1.457 128 K HN 0.186 nan 8.250 nan 0.000 0.426 129 c N 1.947 120.360 118.600 -0.311 0.000 2.369 129 c HA 0.521 5.091 4.570 0.000 0.000 0.322 129 c C -0.517 173.704 174.090 0.220 0.000 1.258 129 c CA -0.475 55.781 56.329 -0.123 0.000 1.487 129 c CB 0.908 43.361 42.510 -0.095 0.000 2.165 129 c HN 0.764 nan 8.230 nan 0.000 0.483 130 Q N 0.533 120.554 119.800 0.368 0.000 2.293 130 Q HA 0.389 4.729 4.340 0.000 0.000 0.216 130 Q C 0.100 176.424 176.000 0.540 0.000 1.003 130 Q CA -0.442 55.748 55.803 0.645 0.000 0.995 130 Q CB 1.056 30.114 28.738 0.534 0.000 1.172 130 Q HN 0.708 nan 8.270 nan 0.000 0.518 131 S N 1.948 117.787 115.700 0.231 0.000 2.481 131 S HA 0.149 4.619 4.470 0.000 0.000 0.282 131 S C -2.193 172.396 174.600 -0.018 0.000 1.243 131 S CA -1.262 56.950 58.200 0.021 0.000 1.078 131 S CB 0.009 63.087 63.200 -0.205 0.000 0.916 131 S HN 0.177 nan 8.310 nan 0.000 0.495 132 P HA 0.169 nan 4.420 nan 0.000 0.266 132 P C -2.445 174.333 177.300 -0.870 0.000 1.193 132 P CA -1.084 61.592 63.100 -0.708 0.000 0.770 132 P CB -0.396 30.695 31.700 -1.015 0.000 0.836 133 P HA 0.051 nan 4.420 nan 0.000 0.274 133 P C -0.510 176.541 177.300 -0.415 0.000 1.246 133 P CA -0.260 62.595 63.100 -0.408 0.000 0.795 133 P CB 0.494 32.059 31.700 -0.226 0.000 1.006 134 S N 1.410 116.993 115.700 -0.195 0.000 2.499 134 S HA 0.384 4.855 4.470 0.000 0.000 0.275 134 S C 0.862 175.415 174.600 -0.077 0.000 1.257 134 S CA -0.767 57.382 58.200 -0.086 0.000 1.050 134 S CB -0.568 62.620 63.200 -0.020 0.000 0.937 134 S HN 0.403 nan 8.310 nan 0.000 0.490 135 I N 0.691 121.236 120.570 -0.042 0.000 3.269 135 I HA 0.320 4.490 4.170 0.000 0.000 0.287 135 I C 0.215 176.303 176.117 -0.048 0.000 1.152 135 I CA -0.777 60.522 61.300 -0.003 0.000 1.263 135 I CB 0.232 38.282 38.000 0.082 0.000 1.439 135 I HN 0.479 nan 8.210 nan 0.000 0.637 136 S N 2.792 118.461 115.700 -0.051 0.000 2.701 136 S HA 0.223 4.693 4.470 0.000 0.000 0.317 136 S C -0.229 174.302 174.600 -0.115 0.000 1.149 136 S CA -0.032 58.127 58.200 -0.068 0.000 1.052 136 S CB -1.074 62.099 63.200 -0.044 0.000 1.257 136 S HN 0.779 nan 8.310 nan 0.000 0.532 137 N N 0.751 119.348 118.700 -0.171 0.000 3.249 137 N HA -0.069 4.671 4.740 0.000 0.000 0.247 137 N C -0.341 174.940 175.510 -0.383 0.000 1.139 137 N CA 0.681 53.533 53.050 -0.331 0.000 0.713 137 N CB -1.075 37.147 38.487 -0.442 0.000 1.119 137 N HN 0.790 nan 8.380 nan 0.000 0.561 138 G N -0.652 108.012 108.800 -0.227 0.000 2.576 138 G HA2 0.733 4.694 3.960 0.000 0.000 0.290 138 G HA3 0.733 4.694 3.960 0.000 0.000 0.290 138 G C -1.223 173.601 174.900 -0.127 0.000 1.442 138 G CA -0.833 44.161 45.100 -0.177 0.000 0.792 138 G HN 0.114 nan 8.290 nan 0.000 0.491 139 R N -1.173 119.251 120.500 -0.127 0.000 2.923 139 R HA 0.723 5.063 4.340 0.000 0.000 0.252 139 R C -0.637 175.551 176.300 -0.187 0.000 1.130 139 R CA -0.981 55.020 56.100 -0.166 0.000 1.043 139 R CB 1.218 31.394 30.300 -0.206 0.000 1.205 139 R HN 0.875 nan 8.270 nan 0.000 0.495 140 H N -1.545 117.334 119.070 -0.319 0.000 2.505 140 H HA 0.587 5.144 4.556 0.001 0.000 0.338 140 H C -0.881 174.312 175.328 -0.225 0.000 1.057 140 H CA -0.842 54.941 56.048 -0.441 0.000 1.202 140 H CB 1.154 30.501 29.762 -0.692 0.000 1.466 140 H HN 0.193 nan 8.280 nan 0.000 0.499 141 N N 1.859 120.504 118.700 -0.091 0.000 2.292 141 N HA 0.636 5.377 4.740 0.000 0.000 0.303 141 N C -0.629 174.906 175.510 0.041 0.000 1.140 141 N CA -0.354 52.656 53.050 -0.066 0.000 0.788 141 N CB 2.465 40.902 38.487 -0.082 0.000 1.361 141 N HN 0.958 nan 8.380 nan 0.000 0.489 142 G N -0.016 108.791 108.800 0.012 0.000 2.441 142 G HA2 0.214 4.174 3.960 0.000 0.000 0.294 142 G HA3 0.214 4.174 3.960 0.000 0.000 0.294 142 G C -0.736 174.136 174.900 -0.047 0.000 1.393 142 G CA -0.389 44.757 45.100 0.076 0.000 0.796 142 G HN 0.441 nan 8.290 nan 0.000 0.494 143 Y N 0.577 120.959 120.300 0.136 0.000 2.176 143 Y HA 0.153 4.704 4.550 0.000 0.000 0.291 143 Y C 1.929 177.814 175.900 -0.026 0.000 1.122 143 Y CA 1.562 59.694 58.100 0.054 0.000 1.128 143 Y CB 0.230 38.736 38.460 0.077 0.000 1.005 143 Y HN 0.607 nan 8.280 nan 0.000 0.509 144 E N -0.355 119.883 120.200 0.063 0.000 2.390 144 E HA 0.166 4.516 4.350 0.000 0.000 0.249 144 E C -0.280 176.073 176.600 -0.412 0.000 0.981 144 E CA -0.413 55.898 56.400 -0.149 0.000 0.860 144 E CB 1.120 30.742 29.700 -0.129 0.000 1.278 144 E HN 0.091 nan 8.360 nan 0.000 0.416 145 D N -0.505 119.648 120.400 -0.412 0.000 2.584 145 D HA 0.128 4.769 4.640 0.000 0.000 0.254 145 D C 0.102 176.031 176.300 -0.619 0.000 1.085 145 D CA 0.589 54.271 54.000 -0.530 0.000 0.971 145 D CB 0.054 40.490 40.800 -0.606 0.000 1.103 145 D HN 0.196 nan 8.370 nan 0.000 0.453 146 F N 0.574 120.430 119.950 -0.157 0.000 2.412 146 F HA 0.165 4.692 4.527 0.000 0.000 0.348 146 F C 0.216 175.967 175.800 -0.081 0.000 1.102 146 F CA -0.450 57.560 58.000 0.016 0.000 1.196 146 F CB 0.392 39.490 39.000 0.163 0.000 1.144 146 F HN -0.029 nan 8.300 nan 0.000 0.541 147 Y N 1.621 122.107 120.300 0.311 0.000 2.839 147 Y HA 0.220 4.770 4.550 0.000 0.000 0.361 147 Y C 1.135 177.112 175.900 0.128 0.000 1.008 147 Y CA -0.104 58.121 58.100 0.208 0.000 1.534 147 Y CB -0.785 37.801 38.460 0.211 0.000 1.395 147 Y HN 0.918 nan 8.280 nan 0.000 0.534 148 T N -3.074 111.614 114.554 0.224 0.000 14.090 148 T HA -0.404 3.946 4.350 0.000 0.000 0.418 148 T C 0.511 175.207 174.700 -0.006 0.000 1.441 148 T CA 1.722 63.876 62.100 0.091 0.000 2.331 148 T CB -0.929 67.986 68.868 0.079 0.000 2.757 148 T HN 0.416 nan 8.240 nan 0.000 0.287 149 D N 1.036 121.419 120.400 -0.028 0.000 3.132 149 D HA 0.467 5.107 4.640 0.000 0.000 0.233 149 D C 1.215 177.486 176.300 -0.048 0.000 1.216 149 D CA 0.726 54.678 54.000 -0.081 0.000 1.227 149 D CB -0.378 40.371 40.800 -0.084 0.000 0.930 149 D HN 1.089 nan 8.370 nan 0.000 0.202 150 G N -0.154 108.622 108.800 -0.041 0.000 2.255 150 G HA2 0.431 4.391 3.960 0.000 0.000 0.267 150 G HA3 0.431 4.391 3.960 0.000 0.000 0.267 150 G C -0.356 174.551 174.900 0.011 0.000 1.177 150 G CA 0.683 45.767 45.100 -0.027 0.000 1.027 150 G HN 0.430 nan 8.290 nan 0.000 0.437 151 S N 0.167 115.877 115.700 0.017 0.000 2.615 151 S HA 0.599 5.070 4.470 0.000 0.000 0.269 151 S C -1.024 173.589 174.600 0.022 0.000 1.161 151 S CA -0.894 57.334 58.200 0.048 0.000 0.817 151 S CB 1.823 65.094 63.200 0.119 0.000 1.131 151 S HN 0.678 nan 8.310 nan 0.000 0.467 152 V N 1.638 121.568 119.914 0.027 0.000 2.350 152 V HA 0.567 4.687 4.120 0.000 0.000 0.276 152 V C -0.575 175.492 176.094 -0.044 0.000 1.028 152 V CA -0.588 61.721 62.300 0.014 0.000 0.860 152 V CB 0.928 32.775 31.823 0.039 0.000 0.990 152 V HN 0.742 nan 8.190 nan 0.000 0.453 153 V N 4.072 123.945 119.914 -0.069 0.000 2.384 153 V HA 0.461 4.581 4.120 0.000 0.000 0.287 153 V C 0.338 176.472 176.094 0.067 0.000 1.020 153 V CA -0.305 61.907 62.300 -0.148 0.000 0.850 153 V CB 1.814 33.546 31.823 -0.151 0.000 0.987 153 V HN 0.922 nan 8.190 nan 0.000 0.436 154 T N 4.765 119.388 114.554 0.114 0.000 2.829 154 T HA 0.648 4.999 4.350 0.000 0.000 0.282 154 T C -0.823 174.066 174.700 0.316 0.000 0.990 154 T CA -0.225 61.984 62.100 0.181 0.000 1.028 154 T CB 0.936 69.886 68.868 0.136 0.000 0.951 154 T HN 0.395 nan 8.240 nan 0.000 0.460 155 Y N 0.523 120.805 120.300 -0.029 0.000 2.534 155 Y HA 0.665 5.215 4.550 0.000 0.000 0.329 155 Y C 0.764 176.618 175.900 -0.076 0.000 1.154 155 Y CA -1.653 56.413 58.100 -0.058 0.000 1.192 155 Y CB 1.592 39.993 38.460 -0.099 0.000 1.275 155 Y HN 0.573 nan 8.280 nan 0.000 0.491 156 S N -0.375 115.361 115.700 0.061 0.000 2.689 156 S HA 0.763 5.233 4.470 0.000 0.000 0.306 156 S C -0.958 173.611 174.600 -0.052 0.000 1.104 156 S CA -0.508 57.681 58.200 -0.018 0.000 0.973 156 S CB 1.584 64.753 63.200 -0.052 0.000 1.121 156 S HN 0.641 nan 8.310 nan 0.000 0.523 157 c N 1.251 119.813 118.600 -0.063 0.000 2.913 157 c HA 0.572 5.142 4.570 0.000 0.000 0.322 157 c C 0.390 174.439 174.090 -0.068 0.000 1.292 157 c CA -1.077 55.199 56.329 -0.088 0.000 1.649 157 c CB 1.255 43.749 42.510 -0.028 0.000 2.139 157 c HN 0.832 nan 8.230 nan 0.000 0.475 158 N N 0.399 119.033 118.700 -0.109 0.000 2.379 158 N HA 0.185 4.925 4.740 0.000 0.000 0.260 158 N C -0.397 175.204 175.510 0.151 0.000 1.254 158 N CA 0.015 53.054 53.050 -0.017 0.000 0.958 158 N CB 0.593 39.026 38.487 -0.090 0.000 1.208 158 N HN 0.577 nan 8.380 nan 0.000 0.532 159 S N 0.072 115.843 115.700 0.120 0.000 2.686 159 S HA 0.352 4.822 4.470 0.000 0.000 0.324 159 S C 0.833 175.499 174.600 0.109 0.000 1.172 159 S CA -0.266 57.992 58.200 0.097 0.000 1.127 159 S CB -0.406 62.819 63.200 0.043 0.000 1.338 159 S HN 0.784 nan 8.310 nan 0.000 0.547 160 G N 2.293 111.147 108.800 0.090 0.000 2.325 160 G HA2 -0.028 3.932 3.960 0.000 0.000 0.214 160 G HA3 -0.028 3.932 3.960 0.000 0.000 0.214 160 G C -0.777 173.909 174.900 -0.358 0.000 1.087 160 G CA -0.764 44.269 45.100 -0.111 0.000 0.811 160 G HN 0.533 nan 8.290 nan 0.000 0.486 161 Y N -0.605 119.668 120.300 -0.045 0.000 2.592 161 Y HA 0.696 5.246 4.550 0.000 0.000 0.334 161 Y C 0.072 175.928 175.900 -0.074 0.000 1.136 161 Y CA -0.840 57.226 58.100 -0.058 0.000 1.042 161 Y CB 2.021 40.445 38.460 -0.059 0.000 1.325 161 Y HN 0.188 nan 8.280 nan 0.000 0.457 162 S N 2.487 118.225 115.700 0.063 0.000 2.542 162 S HA 0.629 5.099 4.470 0.000 0.000 0.293 162 S C -1.430 173.092 174.600 -0.130 0.000 1.089 162 S CA -0.767 57.407 58.200 -0.042 0.000 0.961 162 S CB 1.240 64.412 63.200 -0.048 0.000 1.062 162 S HN 0.333 nan 8.310 nan 0.000 0.483 163 L N 3.031 124.053 121.223 -0.336 0.000 2.350 163 L HA 0.490 4.831 4.340 0.000 0.000 0.275 163 L C -0.372 176.194 176.870 -0.507 0.000 1.099 163 L CA -0.168 54.361 54.840 -0.519 0.000 0.808 163 L CB 0.435 41.942 42.059 -0.921 0.000 1.149 163 L HN 0.552 nan 8.230 nan 0.000 0.442 164 I N 2.343 122.748 120.570 -0.275 0.000 2.382 164 I HA 0.662 4.833 4.170 0.000 0.000 0.285 164 I C 0.508 176.590 176.117 -0.058 0.000 1.007 164 I CA -0.120 61.117 61.300 -0.105 0.000 1.142 164 I CB 0.896 38.852 38.000 -0.073 0.000 1.289 164 I HN 0.685 nan 8.210 nan 0.000 0.453 165 G N 4.540 113.408 108.800 0.114 0.000 2.650 165 G HA2 0.194 4.155 3.960 0.000 0.000 0.310 165 G HA3 0.194 4.155 3.960 0.000 0.000 0.310 165 G C 0.024 175.008 174.900 0.140 0.000 1.270 165 G CA -0.253 44.915 45.100 0.114 0.000 0.810 165 G HN 0.377 nan 8.290 nan 0.000 0.493 166 N N -0.731 118.012 118.700 0.072 0.000 2.258 166 N HA 0.067 4.807 4.740 0.000 0.000 0.183 166 N C 1.185 176.665 175.510 -0.050 0.000 1.029 166 N CA 1.963 55.016 53.050 0.006 0.000 0.857 166 N CB 0.269 38.752 38.487 -0.005 0.000 1.008 166 N HN 1.039 nan 8.380 nan 0.000 0.433 167 S N -2.852 112.835 115.700 -0.021 0.000 4.596 167 S HA 0.393 4.864 4.470 0.000 0.000 0.046 167 S C -0.179 174.425 174.600 0.007 0.000 0.861 167 S CA -0.205 57.934 58.200 -0.102 0.000 0.881 167 S CB -0.997 62.097 63.200 -0.176 0.000 0.488 167 S HN 0.601 nan 8.310 nan 0.000 0.792 168 G N 0.059 108.894 108.800 0.059 0.000 2.347 168 G HA2 0.402 4.362 3.960 0.000 0.000 0.321 168 G HA3 0.402 4.362 3.960 0.000 0.000 0.321 168 G C -1.456 173.439 174.900 -0.009 0.000 1.412 168 G CA -0.102 45.020 45.100 0.036 0.000 0.990 168 G HN 1.198 nan 8.290 nan 0.000 0.637 169 V N 0.305 120.208 119.914 -0.019 0.000 2.513 169 V HA 0.733 4.853 4.120 0.000 0.000 0.299 169 V C -0.033 176.106 176.094 0.075 0.000 1.035 169 V CA -0.814 61.488 62.300 0.002 0.000 0.889 169 V CB 1.530 33.343 31.823 -0.016 0.000 0.988 169 V HN 0.888 nan 8.190 nan 0.000 0.440 170 L N 5.035 126.297 121.223 0.065 0.000 2.287 170 L HA 0.599 4.939 4.340 0.000 0.000 0.287 170 L C -0.332 176.545 176.870 0.012 0.000 1.022 170 L CA 0.096 54.956 54.840 0.033 0.000 0.814 170 L CB 1.085 43.148 42.059 0.006 0.000 1.217 170 L HN 0.880 nan 8.230 nan 0.000 0.420 171 c N 3.671 122.234 118.600 -0.062 0.000 2.251 171 c HA 0.650 5.220 4.570 0.000 0.000 0.323 171 c C 0.437 174.397 174.090 -0.217 0.000 1.241 171 c CA -0.382 55.778 56.329 -0.282 0.000 1.601 171 c CB -0.068 42.094 42.510 -0.580 0.000 2.251 171 c HN 0.855 nan 8.230 nan 0.000 0.488 172 S N 3.672 119.255 115.700 -0.195 0.000 2.080 172 S HA 0.558 5.028 4.470 0.000 0.000 0.162 172 S C 0.708 175.220 174.600 -0.146 0.000 1.618 172 S CA 0.553 58.670 58.200 -0.139 0.000 1.200 172 S CB -0.399 62.750 63.200 -0.085 0.000 1.135 172 S HN 1.895 nan 8.310 nan 0.000 0.455 173 G N 0.881 109.570 108.800 -0.185 0.000 2.205 173 G HA2 0.087 4.047 3.960 0.000 0.000 0.180 173 G HA3 0.087 4.047 3.960 0.000 0.000 0.180 173 G C 0.714 175.494 174.900 -0.200 0.000 1.004 173 G CA -0.046 44.955 45.100 -0.165 0.000 0.670 173 G HN 1.777 nan 8.290 nan 0.000 0.496 174 G N -0.545 108.081 108.800 -0.291 0.000 2.455 174 G HA2 0.228 4.188 3.960 0.000 0.000 0.169 174 G HA3 0.228 4.188 3.960 0.000 0.000 0.169 174 G C -0.524 174.187 174.900 -0.316 0.000 1.074 174 G CA 0.366 45.273 45.100 -0.323 0.000 0.796 174 G HN 1.143 nan 8.290 nan 0.000 0.489 175 E N -0.799 119.150 120.200 -0.419 0.000 2.334 175 E HA 0.314 4.664 4.350 0.000 0.000 0.280 175 E C -0.900 175.529 176.600 -0.285 0.000 0.899 175 E CA -0.813 55.427 56.400 -0.266 0.000 0.813 175 E CB 1.169 30.791 29.700 -0.129 0.000 1.318 175 E HN 0.314 nan 8.360 nan 0.000 0.399 176 W N 2.358 123.655 121.300 -0.005 0.000 2.358 176 W HA 0.219 4.879 4.660 0.000 0.000 0.307 176 W C 0.616 177.115 176.519 -0.034 0.000 1.203 176 W CA -0.583 56.752 57.345 -0.016 0.000 1.279 176 W CB 0.942 30.403 29.460 0.001 0.000 1.264 176 W HN 0.361 nan 8.180 nan 0.000 0.474 177 S N 1.734 117.510 115.700 0.127 0.000 2.257 177 S HA 0.385 4.855 4.470 0.000 0.000 0.191 177 S C -0.829 173.790 174.600 0.031 0.000 1.386 177 S CA -0.666 57.569 58.200 0.059 0.000 1.233 177 S CB 0.223 63.435 63.200 0.020 0.000 1.138 177 S HN 0.526 nan 8.310 nan 0.000 0.483 178 D N 1.323 121.734 120.400 0.018 0.000 2.885 178 D HA 0.100 4.740 4.640 0.000 0.000 0.146 178 D C -3.170 173.071 176.300 -0.098 0.000 1.085 178 D CA -0.156 53.827 54.000 -0.028 0.000 1.587 178 D CB 0.930 41.715 40.800 -0.024 0.000 1.317 178 D HN 0.234 nan 8.370 nan 0.000 0.759 179 P HA 0.318 nan 4.420 nan 0.000 0.287 179 P C -2.609 174.567 177.300 -0.206 0.000 1.307 179 P CA -1.304 61.690 63.100 -0.177 0.000 0.777 179 P CB 0.866 32.511 31.700 -0.092 0.000 0.883 180 P HA 0.122 nan 4.420 nan 0.000 0.287 180 P C -0.299 176.890 177.300 -0.185 0.000 1.294 180 P CA 0.092 63.024 63.100 -0.280 0.000 0.776 180 P CB 0.610 32.071 31.700 -0.399 0.000 0.889 181 T N 0.411 114.880 114.554 -0.142 0.000 2.794 181 T HA 0.312 4.662 4.350 0.000 0.000 0.280 181 T C -0.085 174.564 174.700 -0.084 0.000 0.987 181 T CA -0.616 61.429 62.100 -0.092 0.000 0.993 181 T CB 0.181 69.011 68.868 -0.063 0.000 0.939 181 T HN 0.346 nan 8.240 nan 0.000 0.449 182 c N 5.056 123.624 118.600 -0.053 0.000 2.289 182 c HA 0.434 5.004 4.570 0.000 0.000 0.340 182 c C 0.411 174.578 174.090 0.129 0.000 1.152 182 c CA -0.631 55.701 56.329 0.006 0.000 1.650 182 c CB -1.455 41.006 42.510 -0.081 0.000 2.203 182 c HN 0.758 nan 8.230 nan 0.000 0.511 183 Q N 2.107 121.957 119.800 0.084 0.000 2.348 183 Q HA 0.505 4.845 4.340 0.000 0.000 0.271 183 Q C -0.711 175.294 176.000 0.008 0.000 1.067 183 Q CA -0.669 55.167 55.803 0.055 0.000 0.839 183 Q CB 2.326 31.059 28.738 -0.007 0.000 1.354 183 Q HN 0.607 nan 8.270 nan 0.000 0.447 184 I N 1.425 121.957 120.570 -0.064 0.000 2.243 184 I HA 0.212 4.382 4.170 0.000 0.000 0.289 184 I C -0.173 175.890 176.117 -0.090 0.000 1.140 184 I CA -0.386 60.834 61.300 -0.135 0.000 1.289 184 I CB 0.606 38.460 38.000 -0.243 0.000 1.498 184 I HN 0.189 nan 8.210 nan 0.000 0.561 185 V N 2.429 122.301 119.914 -0.071 0.000 2.777 185 V HA 0.693 4.813 4.120 0.000 0.000 0.306 185 V C -1.096 174.956 176.094 -0.069 0.000 1.112 185 V CA -0.673 61.588 62.300 -0.065 0.000 0.917 185 V CB 2.194 33.979 31.823 -0.064 0.000 1.018 185 V HN 0.378 nan 8.190 nan 0.000 0.426 186 K N 4.405 124.769 120.400 -0.061 0.000 2.270 186 K HA 0.700 5.020 4.320 0.000 0.000 0.255 186 K C -0.813 175.748 176.600 -0.065 0.000 0.936 186 K CA -0.171 56.083 56.287 -0.055 0.000 0.809 186 K CB 1.861 34.337 32.500 -0.039 0.000 1.131 186 K HN 0.907 nan 8.250 nan 0.000 0.427 187 c N 5.396 123.934 118.600 -0.105 0.000 2.632 187 c HA 0.335 4.905 4.570 0.000 0.000 0.415 187 c C -1.708 172.476 174.090 0.157 0.000 1.332 187 c CA -0.850 55.387 56.329 -0.154 0.000 1.874 187 c CB -0.376 41.713 42.510 -0.701 0.000 2.596 187 c HN 0.650 nan 8.230 nan 0.000 0.590 188 P HA 0.242 nan 4.420 nan 0.000 0.284 188 P C -0.943 176.651 177.300 0.491 0.000 1.292 188 P CA -0.416 62.848 63.100 0.273 0.000 0.800 188 P CB 0.474 32.322 31.700 0.247 0.000 1.188 189 H N 0.387 119.662 119.070 0.343 0.000 3.034 189 H HA 0.081 4.637 4.556 0.000 0.000 0.324 189 H C -1.410 174.029 175.328 0.185 0.000 1.015 189 H CA -0.251 55.980 56.048 0.305 0.000 1.429 189 H CB -0.764 29.102 29.762 0.173 0.000 1.429 189 H HN 0.280 nan 8.280 nan 0.000 0.585 190 P HA -0.011 nan 4.420 nan 0.000 0.271 190 P C -0.489 176.759 177.300 -0.086 0.000 1.226 190 P CA -0.445 62.484 63.100 -0.285 0.000 0.765 190 P CB 0.605 32.135 31.700 -0.283 0.000 0.835 191 T N 2.689 117.136 114.554 -0.178 0.000 2.782 191 T HA 0.577 4.927 4.350 0.000 0.000 0.298 191 T C 0.113 174.701 174.700 -0.187 0.000 0.944 191 T CA -0.580 61.453 62.100 -0.113 0.000 1.001 191 T CB -0.264 68.556 68.868 -0.080 0.000 0.932 191 T HN 0.454 nan 8.240 nan 0.000 0.524 192 I N 1.761 122.234 120.570 -0.161 0.000 2.644 192 I HA 0.482 4.652 4.170 0.000 0.000 0.291 192 I C -1.155 174.870 176.117 -0.153 0.000 1.180 192 I CA -0.555 60.597 61.300 -0.246 0.000 1.040 192 I CB 2.127 39.852 38.000 -0.458 0.000 1.255 192 I HN 0.546 nan 8.210 nan 0.000 0.422 193 S N 6.365 121.962 115.700 -0.171 0.000 2.456 193 S HA 0.508 4.978 4.470 0.000 0.000 0.316 193 S C 0.343 174.822 174.600 -0.202 0.000 1.089 193 S CA -0.383 57.734 58.200 -0.139 0.000 1.101 193 S CB 1.169 64.298 63.200 -0.118 0.000 0.995 193 S HN 0.848 nan 8.310 nan 0.000 0.468 194 N N 0.422 119.021 118.700 -0.168 0.000 2.976 194 N HA -0.128 4.613 4.740 0.000 0.000 0.206 194 N C 0.063 175.443 175.510 -0.218 0.000 0.910 194 N CA 1.280 54.177 53.050 -0.254 0.000 1.030 194 N CB -1.016 37.103 38.487 -0.613 0.000 1.019 194 N HN 0.778 nan 8.380 nan 0.000 0.577 195 G N -0.104 108.594 108.800 -0.170 0.000 2.481 195 G HA2 0.651 4.611 3.960 0.000 0.000 0.315 195 G HA3 0.651 4.611 3.960 0.000 0.000 0.315 195 G C -1.248 173.643 174.900 -0.016 0.000 1.231 195 G CA -0.536 44.449 45.100 -0.190 0.000 0.968 195 G HN 0.187 nan 8.290 nan 0.000 0.482 196 Y N 0.966 121.302 120.300 0.060 0.000 2.406 196 Y HA 0.608 5.158 4.550 0.001 0.000 0.340 196 Y C -0.140 175.837 175.900 0.129 0.000 0.975 196 Y CA -2.237 55.910 58.100 0.078 0.000 1.056 196 Y CB 1.428 39.880 38.460 -0.014 0.000 1.210 196 Y HN 0.459 nan 8.280 nan 0.000 0.448 197 L N 1.376 122.801 121.223 0.337 0.000 2.418 197 L HA 0.463 4.803 4.340 0.000 0.000 0.274 197 L C -0.166 176.793 176.870 0.148 0.000 1.135 197 L CA 0.296 55.222 54.840 0.144 0.000 0.870 197 L CB 0.866 42.940 42.059 0.024 0.000 1.154 197 L HN 0.841 nan 8.230 nan 0.000 0.462 198 S N 3.233 118.976 115.700 0.072 0.000 2.269 198 S HA 0.526 4.996 4.470 0.000 0.000 0.194 198 S C -0.162 174.465 174.600 0.045 0.000 1.547 198 S CA -0.167 58.086 58.200 0.089 0.000 1.186 198 S CB -0.349 62.912 63.200 0.102 0.000 1.069 198 S HN 0.920 nan 8.310 nan 0.000 0.473 199 S N 3.132 118.873 115.700 0.068 0.000 2.486 199 S HA 0.449 4.919 4.470 0.000 0.000 0.184 199 S C -0.107 174.556 174.600 0.105 0.000 0.774 199 S CA 0.193 58.421 58.200 0.047 0.000 0.995 199 S CB -0.407 62.782 63.200 -0.018 0.000 1.427 199 S HN 1.784 nan 8.310 nan 0.000 0.398 200 G N 3.727 112.610 108.800 0.139 0.000 2.402 200 G HA2 -0.231 3.729 3.960 0.000 0.000 0.241 200 G HA3 -0.231 3.729 3.960 0.000 0.000 0.241 200 G C -0.564 174.532 174.900 0.326 0.000 0.871 200 G CA 0.162 45.375 45.100 0.188 0.000 1.232 200 G HN 1.268 nan 8.290 nan 0.000 0.369 201 F N 3.459 123.504 119.950 0.158 0.000 2.390 201 F HA 0.641 5.168 4.527 0.000 0.000 0.361 201 F C 0.565 176.395 175.800 0.050 0.000 1.124 201 F CA -0.732 57.377 58.000 0.183 0.000 1.149 201 F CB 0.657 39.741 39.000 0.141 0.000 1.160 201 F HN 0.343 nan 8.300 nan 0.000 0.501 202 K N 5.411 125.453 120.400 -0.597 0.000 2.238 202 K HA 0.472 4.792 4.320 0.000 0.000 0.239 202 K C 0.723 176.649 176.600 -1.123 0.000 0.987 202 K CA -0.945 54.884 56.287 -0.763 0.000 0.857 202 K CB 2.184 34.253 32.500 -0.718 0.000 1.154 202 K HN 0.622 nan 8.250 nan 0.000 0.439 203 R N 0.038 120.127 120.500 -0.684 0.000 2.057 203 R HA 0.020 4.360 4.340 0.000 0.000 0.224 203 R C 0.667 176.535 176.300 -0.721 0.000 1.136 203 R CA 0.770 56.547 56.100 -0.538 0.000 0.968 203 R CB 0.085 30.272 30.300 -0.187 0.000 0.863 203 R HN 0.344 nan 8.270 nan 0.000 0.433 204 S N 0.512 115.910 115.700 -0.503 0.000 2.669 204 S HA 0.357 4.827 4.470 0.000 0.000 0.315 204 S C -0.993 173.424 174.600 -0.305 0.000 1.106 204 S CA -0.802 57.187 58.200 -0.352 0.000 1.107 204 S CB 0.228 63.323 63.200 -0.175 0.000 0.990 204 S HN 0.073 nan 8.310 nan 0.000 0.471 205 Y N 2.151 122.359 120.300 -0.154 0.000 2.282 205 Y HA 0.407 4.958 4.550 0.001 0.000 0.335 205 Y C 1.879 177.712 175.900 -0.110 0.000 1.335 205 Y CA 0.074 58.100 58.100 -0.123 0.000 1.529 205 Y CB 0.757 39.134 38.460 -0.139 0.000 1.429 205 Y HN 0.740 nan 8.280 nan 0.000 0.563 206 S N -0.778 114.988 115.700 0.111 0.000 3.248 206 S HA 0.126 4.597 4.470 0.000 0.000 0.173 206 S C 0.444 175.065 174.600 0.036 0.000 0.749 206 S CA -0.144 58.090 58.200 0.057 0.000 0.898 206 S CB -0.498 62.760 63.200 0.097 0.000 1.027 206 S HN 0.530 nan 8.310 nan 0.000 0.781 207 Y N 4.835 125.082 120.300 -0.089 0.000 2.695 207 Y HA 0.305 4.855 4.550 0.000 0.000 0.485 207 Y C 0.651 176.447 175.900 -0.174 0.000 1.363 207 Y CA -0.194 57.840 58.100 -0.109 0.000 2.129 207 Y CB -0.650 37.772 38.460 -0.063 0.000 1.790 207 Y HN 0.705 nan 8.280 nan 0.000 0.690 208 N N 1.419 120.158 118.700 0.065 0.000 2.530 208 N HA 0.182 4.922 4.740 0.000 0.000 0.273 208 N C -1.695 173.670 175.510 -0.241 0.000 1.173 208 N CA -0.164 52.800 53.050 -0.144 0.000 0.967 208 N CB 0.757 39.177 38.487 -0.111 0.000 1.109 208 N HN 0.356 nan 8.380 nan 0.000 0.453 209 D N 0.300 120.550 120.400 -0.249 0.000 2.990 209 D HA 0.175 4.815 4.640 0.000 0.000 0.227 209 D C -1.171 175.045 176.300 -0.138 0.000 1.249 209 D CA -0.414 53.445 54.000 -0.234 0.000 0.891 209 D CB 1.254 41.800 40.800 -0.424 0.000 1.647 209 D HN 0.738 nan 8.370 nan 0.000 0.530 210 N N 2.951 121.586 118.700 -0.108 0.000 2.467 210 N HA 0.061 4.801 4.740 0.000 0.000 0.278 210 N C 0.102 175.527 175.510 -0.141 0.000 1.306 210 N CA -0.253 52.749 53.050 -0.080 0.000 0.905 210 N CB 0.942 39.388 38.487 -0.069 0.000 1.236 210 N HN 0.266 nan 8.380 nan 0.000 0.509 211 V N -0.203 119.593 119.914 -0.198 0.000 2.506 211 V HA 0.008 4.128 4.120 0.000 0.000 0.296 211 V C -0.352 175.429 176.094 -0.523 0.000 1.004 211 V CA -0.117 62.010 62.300 -0.289 0.000 1.150 211 V CB -0.240 31.427 31.823 -0.260 0.000 0.911 211 V HN 0.138 nan 8.190 nan 0.000 0.476 212 D N 6.142 126.358 120.400 -0.306 0.000 2.371 212 D HA 0.367 5.007 4.640 0.000 0.000 0.256 212 D C -0.348 175.794 176.300 -0.263 0.000 1.193 212 D CA 0.226 54.078 54.000 -0.247 0.000 0.881 212 D CB 0.311 41.052 40.800 -0.098 0.000 1.143 212 D HN 0.594 nan 8.370 nan 0.000 0.473 213 F N 2.388 122.316 119.950 -0.036 0.000 2.466 213 F HA 0.122 4.649 4.527 0.000 0.000 0.363 213 F C 1.261 176.986 175.800 -0.125 0.000 1.109 213 F CA -0.442 57.514 58.000 -0.072 0.000 1.161 213 F CB 0.434 39.382 39.000 -0.087 0.000 1.117 213 F HN 0.104 nan 8.300 nan 0.000 0.539 214 K N 4.710 125.084 120.400 -0.043 0.000 2.285 214 K HA 0.331 4.652 4.320 0.000 0.000 0.286 214 K C -0.469 175.879 176.600 -0.421 0.000 1.072 214 K CA -0.497 55.672 56.287 -0.197 0.000 0.913 214 K CB 0.436 32.819 32.500 -0.196 0.000 1.067 214 K HN 0.713 nan 8.250 nan 0.000 0.479 215 c N 3.542 121.981 118.600 -0.269 0.000 2.705 215 c HA 0.148 4.718 4.570 0.000 0.000 0.382 215 c C 0.865 174.760 174.090 -0.324 0.000 1.322 215 c CA -0.366 55.814 56.329 -0.247 0.000 2.290 215 c CB 0.217 42.686 42.510 -0.068 0.000 2.650 215 c HN 0.821 nan 8.230 nan 0.000 0.695 216 K N -0.257 120.072 120.400 -0.118 0.000 2.109 216 K HA 0.217 4.538 4.320 0.000 0.000 0.243 216 K C -0.130 176.507 176.600 0.062 0.000 1.006 216 K CA -0.447 55.817 56.287 -0.038 0.000 0.917 216 K CB 0.218 32.858 32.500 0.233 0.000 1.081 216 K HN 0.599 nan 8.250 nan 0.000 0.468 217 Y N 0.564 120.941 120.300 0.128 0.000 2.827 217 Y HA -0.190 4.360 4.550 0.000 0.000 0.233 217 Y C 1.029 176.840 175.900 -0.149 0.000 1.196 217 Y CA 1.337 59.435 58.100 -0.004 0.000 1.996 217 Y CB -1.006 37.456 38.460 0.004 0.000 1.030 217 Y HN 0.776 nan 8.280 nan 0.000 0.761 218 G N -1.988 106.748 108.800 -0.107 0.000 2.325 218 G HA2 -0.054 3.906 3.960 0.000 0.000 0.214 218 G HA3 -0.054 3.906 3.960 0.000 0.000 0.214 218 G C -0.774 173.941 174.900 -0.308 0.000 1.087 218 G CA -0.994 43.989 45.100 -0.195 0.000 0.811 218 G HN 0.237 nan 8.290 nan 0.000 0.486 219 Y N -0.371 119.919 120.300 -0.017 0.000 2.630 219 Y HA 0.792 5.343 4.550 0.000 0.000 0.337 219 Y C 0.378 176.256 175.900 -0.037 0.000 1.051 219 Y CA -1.165 56.919 58.100 -0.026 0.000 1.121 219 Y CB 1.830 40.268 38.460 -0.036 0.000 1.299 219 Y HN 0.097 nan 8.280 nan 0.000 0.498 220 K N 1.283 121.771 120.400 0.146 0.000 2.259 220 K HA 0.556 4.876 4.320 0.000 0.000 0.252 220 K C -1.549 175.067 176.600 0.027 0.000 0.936 220 K CA -0.660 55.662 56.287 0.060 0.000 0.810 220 K CB 1.122 33.645 32.500 0.039 0.000 1.143 220 K HN 0.680 nan 8.250 nan 0.000 0.427 221 L N 2.508 123.734 121.223 0.004 0.000 2.418 221 L HA 0.094 4.435 4.340 0.000 0.000 0.274 221 L C 0.352 177.208 176.870 -0.023 0.000 1.135 221 L CA 0.026 54.852 54.840 -0.023 0.000 0.870 221 L CB 1.258 43.315 42.059 -0.005 0.000 1.154 221 L HN 0.520 nan 8.230 nan 0.000 0.462 222 S N 2.860 118.532 115.700 -0.046 0.000 2.468 222 S HA 0.727 5.197 4.470 0.000 0.000 0.190 222 S C 0.056 174.626 174.600 -0.050 0.000 1.445 222 S CA 0.149 58.327 58.200 -0.037 0.000 1.084 222 S CB -0.168 63.010 63.200 -0.035 0.000 1.175 222 S HN 0.933 nan 8.310 nan 0.000 0.484 223 G N 1.387 110.166 108.800 -0.034 0.000 2.356 223 G HA2 0.225 4.185 3.960 0.000 0.000 0.266 223 G HA3 0.225 4.185 3.960 0.000 0.000 0.266 223 G C -0.510 174.389 174.900 -0.002 0.000 1.312 223 G CA -0.248 44.835 45.100 -0.029 0.000 0.922 223 G HN 0.499 nan 8.290 nan 0.000 0.480 224 S N -1.386 114.326 115.700 0.021 0.000 2.634 224 S HA 0.580 5.050 4.470 0.000 0.000 0.254 224 S C 0.651 175.315 174.600 0.107 0.000 1.299 224 S CA 0.802 59.041 58.200 0.064 0.000 0.974 224 S CB 0.524 63.778 63.200 0.091 0.000 1.001 224 S HN 1.318 nan 8.310 nan 0.000 0.584 225 S N 1.157 116.939 115.700 0.136 0.000 2.569 225 S HA 0.489 4.959 4.470 0.000 0.000 0.215 225 S C -1.317 173.358 174.600 0.125 0.000 1.096 225 S CA -0.346 57.960 58.200 0.178 0.000 1.183 225 S CB 0.208 63.462 63.200 0.090 0.000 1.324 225 S HN 0.975 nan 8.310 nan 0.000 0.421 226 S N -0.393 115.388 115.700 0.134 0.000 2.744 226 S HA 0.554 5.024 4.470 0.000 0.000 0.284 226 S C -1.351 173.270 174.600 0.035 0.000 0.979 226 S CA -0.700 57.460 58.200 -0.066 0.000 0.870 226 S CB 0.959 64.140 63.200 -0.032 0.000 1.094 226 S HN 0.060 nan 8.310 nan 0.000 0.458 227 S N 1.196 116.870 115.700 -0.044 0.000 2.736 227 S HA 0.710 5.180 4.470 0.000 0.000 0.285 227 S C -0.661 174.104 174.600 0.274 0.000 1.163 227 S CA -0.428 57.889 58.200 0.195 0.000 1.025 227 S CB 1.573 64.947 63.200 0.288 0.000 1.030 227 S HN 0.863 nan 8.310 nan 0.000 0.486 228 T N 2.251 116.933 114.554 0.213 0.000 2.909 228 T HA 0.338 4.688 4.350 0.000 0.000 0.286 228 T C 0.156 174.842 174.700 -0.024 0.000 1.002 228 T CA -0.378 61.759 62.100 0.062 0.000 1.074 228 T CB 0.917 69.800 68.868 0.025 0.000 0.984 228 T HN 0.668 nan 8.240 nan 0.000 0.495 229 c N 2.624 121.047 118.600 -0.294 0.000 2.463 229 c HA 0.686 5.256 4.570 0.000 0.000 0.380 229 c C 0.505 174.452 174.090 -0.238 0.000 1.264 229 c CA -0.038 55.983 56.329 -0.513 0.000 2.161 229 c CB -0.404 41.737 42.510 -0.615 0.000 2.515 229 c HN 0.905 nan 8.230 nan 0.000 0.565 230 S N 4.664 120.232 115.700 -0.220 0.000 2.671 230 S HA 0.686 5.156 4.470 0.000 0.000 0.299 230 S C -2.721 171.822 174.600 -0.097 0.000 1.116 230 S CA -0.522 57.617 58.200 -0.101 0.000 0.912 230 S CB 2.129 65.311 63.200 -0.031 0.000 1.130 230 S HN 0.789 nan 8.310 nan 0.000 0.501 231 P HA 0.372 nan 4.420 nan 0.000 0.272 231 P C 0.642 177.924 177.300 -0.030 0.000 1.223 231 P CA 0.584 63.656 63.100 -0.046 0.000 0.784 231 P CB 0.261 31.943 31.700 -0.031 0.000 0.923 232 G N 2.660 111.443 108.800 -0.028 0.000 2.669 232 G HA2 -0.241 3.719 3.960 0.000 0.000 0.250 232 G HA3 -0.241 3.719 3.960 0.000 0.000 0.250 232 G C -0.298 174.595 174.900 -0.012 0.000 1.247 232 G CA 0.327 45.420 45.100 -0.012 0.000 0.958 232 G HN 0.706 nan 8.290 nan 0.000 0.559 233 N N 1.023 119.732 118.700 0.015 0.000 2.700 233 N HA 0.527 5.268 4.740 0.000 0.000 0.242 233 N C -0.835 174.735 175.510 0.100 0.000 1.541 233 N CA 0.605 53.679 53.050 0.040 0.000 0.764 233 N CB 0.860 39.378 38.487 0.052 0.000 1.319 233 N HN 0.964 nan 8.380 nan 0.000 0.518 234 T N -2.070 112.541 114.554 0.095 0.000 2.923 234 T HA 0.464 4.814 4.350 0.000 0.000 0.311 234 T C -1.091 173.721 174.700 0.187 0.000 1.183 234 T CA -0.631 61.578 62.100 0.181 0.000 1.020 234 T CB 0.855 69.790 68.868 0.112 0.000 1.165 234 T HN 0.068 nan 8.240 nan 0.000 0.482 235 W N 1.423 122.738 121.300 0.025 0.000 2.496 235 W HA 0.667 5.327 4.660 0.000 0.000 0.327 235 W C 0.294 176.827 176.519 0.022 0.000 1.086 235 W CA -0.750 56.609 57.345 0.023 0.000 1.222 235 W CB 1.290 30.774 29.460 0.039 0.000 1.304 235 W HN 0.436 nan 8.180 nan 0.000 0.547 236 K N 3.978 124.512 120.400 0.222 0.000 2.463 236 K HA 0.341 4.661 4.320 0.000 0.000 0.255 236 K C -2.530 174.149 176.600 0.132 0.000 0.942 236 K CA -1.707 54.664 56.287 0.140 0.000 0.814 236 K CB 2.275 34.820 32.500 0.075 0.000 1.122 236 K HN 0.120 nan 8.250 nan 0.000 0.425 237 P HA 0.100 nan 4.420 nan 0.000 0.286 237 P C -0.533 176.843 177.300 0.127 0.000 1.269 237 P CA -0.401 62.762 63.100 0.106 0.000 0.787 237 P CB 0.953 32.697 31.700 0.074 0.000 0.920 238 E N 2.667 122.932 120.200 0.108 0.000 3.326 238 E HA -0.136 4.214 4.350 0.000 0.000 0.285 238 E C -0.017 176.593 176.600 0.016 0.000 0.864 238 E CA 0.283 56.733 56.400 0.083 0.000 0.984 238 E CB 0.037 29.764 29.700 0.046 0.000 0.952 238 E HN 0.240 nan 8.360 nan 0.000 0.525 239 L N 7.018 128.211 121.223 -0.050 0.000 2.771 239 L HA -0.025 4.315 4.340 0.000 0.000 0.278 239 L C -1.536 175.193 176.870 -0.235 0.000 1.175 239 L CA -0.007 54.710 54.840 -0.205 0.000 0.973 239 L CB -1.316 40.560 42.059 -0.305 0.000 1.286 239 L HN 0.630 nan 8.230 nan 0.000 0.481 240 P HA 0.331 nan 4.420 nan 0.000 0.282 240 P C -0.841 176.246 177.300 -0.355 0.000 1.287 240 P CA -0.756 62.179 63.100 -0.274 0.000 0.792 240 P CB 1.673 33.240 31.700 -0.221 0.000 1.163 241 K N -0.508 119.741 120.400 -0.253 0.000 2.443 241 K HA 0.396 4.716 4.320 0.000 0.000 0.252 241 K C -1.406 175.070 176.600 -0.206 0.000 0.933 241 K CA -0.682 55.458 56.287 -0.245 0.000 0.792 241 K CB 1.493 33.885 32.500 -0.181 0.000 1.185 241 K HN 0.491 nan 8.250 nan 0.000 0.425 242 c N 6.416 124.874 118.600 -0.236 0.000 2.256 242 c HA 0.635 5.205 4.570 0.000 0.000 0.333 242 c C -0.099 173.857 174.090 -0.222 0.000 1.183 242 c CA -0.230 55.989 56.329 -0.183 0.000 1.692 242 c CB -1.525 40.874 42.510 -0.185 0.000 2.274 242 c HN 0.512 nan 8.230 nan 0.000 0.509 243 V N 0.000 119.867 119.914 -0.078 0.000 2.409 243 V HA 0.000 4.120 4.120 0.000 0.000 0.244 243 V CA 0.000 62.310 62.300 0.016 0.000 1.235 243 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 243 V HN 0.000 nan 8.190 nan 0.000 0.556