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 1yz0_1_A DATA FIRST_RESID 9 DATA SEQUENCE NIVTLTRFVM EEGRKARGTG EMTQLLNSLC TAVKAISTAV RKAGILHLYG DATA SEQUENCE IAGSTNVTGD QVKKLDVLSN DLVINVLKSS FATCVLVSEE DKNAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSIGTIFGI YRKNSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMV NGVNCFMLDP AIGEFILVDR DVKIKKKGSI DATA SEQUENCE YSINEGYAKE FDPAITEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFMYPANK KSPKGKLRLL YECNPMAYVM EKAGGLATTG KEAVLDIVPT DATA SEQUENCE DIHQRAPIIL GSPEDVTELL EIYQKHAAK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.527 175.510 0.028 0.000 1.280 9 N CA 0.000 53.065 53.050 0.024 0.000 0.885 9 N CB 0.000 38.503 38.487 0.027 0.000 1.341 10 I N 1.527 122.120 120.570 0.038 0.000 2.569 10 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 10 I C -0.994 175.166 176.117 0.071 0.000 1.088 10 I CA -0.842 60.486 61.300 0.045 0.000 1.047 10 I CB 2.183 40.207 38.000 0.040 0.000 1.237 10 I HN 0.136 nan 8.210 nan 0.000 0.421 11 V N 3.972 123.941 119.914 0.091 0.000 2.398 11 V HA 0.430 4.550 4.120 -0.000 0.000 0.286 11 V C 0.350 176.570 176.094 0.211 0.000 1.026 11 V CA -0.567 61.825 62.300 0.152 0.000 0.868 11 V CB 1.544 33.481 31.823 0.190 0.000 0.982 11 V HN 0.844 nan 8.190 nan 0.000 0.443 12 T N 2.164 116.847 114.554 0.214 0.000 2.922 12 T HA 0.410 4.760 4.350 -0.000 0.000 0.285 12 T C 0.923 175.792 174.700 0.281 0.000 1.005 12 T CA -0.576 61.665 62.100 0.234 0.000 1.061 12 T CB 1.533 70.489 68.868 0.145 0.000 1.007 12 T HN 0.308 nan 8.240 nan 0.000 0.502 13 L N 2.351 123.702 121.223 0.213 0.000 2.043 13 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 13 L C 2.564 179.419 176.870 -0.025 0.000 1.075 13 L CA 2.191 56.922 54.840 -0.183 0.000 0.752 13 L CB -1.675 40.105 42.059 -0.465 0.000 0.891 13 L HN 0.989 nan 8.230 nan 0.000 0.432 14 T N -0.470 114.110 114.554 0.044 0.000 2.665 14 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 14 T C 2.020 176.759 174.700 0.065 0.000 1.035 14 T CA 1.857 63.980 62.100 0.038 0.000 1.151 14 T CB -0.282 68.612 68.868 0.043 0.000 0.862 14 T HN 0.371 nan 8.240 nan 0.000 0.438 15 R N -0.297 120.267 120.500 0.107 0.000 2.075 15 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 15 R C 2.296 178.679 176.300 0.139 0.000 1.126 15 R CA 1.214 57.377 56.100 0.106 0.000 0.963 15 R CB -0.466 29.902 30.300 0.113 0.000 0.858 15 R HN 0.410 nan 8.270 nan 0.000 0.435 16 F N 0.985 120.978 119.950 0.072 0.000 2.095 16 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 16 F C 1.905 177.723 175.800 0.031 0.000 1.104 16 F CA 1.600 59.660 58.000 0.099 0.000 1.232 16 F CB -0.418 38.736 39.000 0.257 0.000 0.987 16 F HN -0.192 nan 8.300 nan 0.000 0.475 17 V N 0.334 120.398 119.914 0.249 0.000 2.407 17 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 17 V C 2.333 178.408 176.094 -0.032 0.000 1.055 17 V CA 2.022 64.375 62.300 0.088 0.000 1.049 17 V CB -0.644 31.195 31.823 0.026 0.000 0.662 17 V HN 0.485 nan 8.190 nan 0.000 0.455 18 M N 0.603 120.191 119.600 -0.020 0.000 2.099 18 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 18 M C 1.999 178.262 176.300 -0.062 0.000 1.067 18 M CA 2.051 57.331 55.300 -0.034 0.000 1.124 18 M CB -0.613 31.979 32.600 -0.014 0.000 1.353 18 M HN 0.310 nan 8.290 nan 0.000 0.410 19 E N 0.026 120.174 120.200 -0.087 0.000 2.110 19 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 19 E C 1.806 178.308 176.600 -0.163 0.000 0.988 19 E CA 1.503 57.835 56.400 -0.114 0.000 0.804 19 E CB -0.223 29.404 29.700 -0.122 0.000 0.745 19 E HN 0.510 nan 8.360 nan 0.000 0.458 20 E N -0.448 119.602 120.200 -0.250 0.000 2.106 20 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 20 E C 2.018 178.548 176.600 -0.117 0.000 0.984 20 E CA 1.044 57.300 56.400 -0.240 0.000 0.806 20 E CB -0.551 28.949 29.700 -0.333 0.000 0.750 20 E HN 0.431 nan 8.360 nan 0.000 0.458 21 G N 1.456 110.203 108.800 -0.089 0.000 2.402 21 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 21 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 21 G C 1.688 176.565 174.900 -0.038 0.000 1.162 21 G CA 0.310 45.380 45.100 -0.050 0.000 0.777 21 G HN 0.151 nan 8.290 nan 0.000 0.539 22 R N 0.491 120.963 120.500 -0.046 0.000 2.075 22 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 22 R C 2.550 178.831 176.300 -0.032 0.000 1.126 22 R CA 1.193 57.273 56.100 -0.034 0.000 0.963 22 R CB -0.295 29.984 30.300 -0.035 0.000 0.858 22 R HN 0.316 nan 8.270 nan 0.000 0.435 23 K N 0.442 120.814 120.400 -0.046 0.000 2.211 23 K HA -0.028 4.292 4.320 -0.000 0.000 0.203 23 K C 1.874 178.460 176.600 -0.024 0.000 1.050 23 K CA 1.202 57.466 56.287 -0.039 0.000 0.945 23 K CB 0.016 32.482 32.500 -0.056 0.000 0.732 23 K HN 0.117 nan 8.250 nan 0.000 0.451 24 A N 0.925 123.731 122.820 -0.023 0.000 2.208 24 A HA 0.003 4.323 4.320 -0.000 0.000 0.209 24 A C 0.827 178.413 177.584 0.004 0.000 1.161 24 A CA 0.117 52.151 52.037 -0.005 0.000 0.782 24 A CB -0.303 18.697 19.000 -0.000 0.000 0.816 24 A HN 0.354 nan 8.150 nan 0.000 0.477 25 R N -1.283 119.215 120.500 -0.003 0.000 3.516 25 R HA -0.168 4.172 4.340 -0.000 0.000 0.271 25 R C 0.617 176.924 176.300 0.012 0.000 1.098 25 R CA 0.314 56.415 56.100 0.003 0.000 0.732 25 R CB -1.954 28.349 30.300 0.005 0.000 1.152 25 R HN 0.690 nan 8.270 nan 0.000 0.455 26 G N -1.014 107.794 108.800 0.014 0.000 2.606 26 G HA2 0.189 4.149 3.960 -0.000 0.000 0.252 26 G HA3 0.189 4.149 3.960 -0.000 0.000 0.252 26 G C 1.061 175.977 174.900 0.027 0.000 1.206 26 G CA 0.048 45.166 45.100 0.030 0.000 0.861 26 G HN 0.373 nan 8.290 nan 0.000 0.561 27 T N -2.710 111.869 114.554 0.041 0.000 3.160 27 T HA 0.304 4.654 4.350 -0.000 0.000 0.257 27 T C 1.764 176.482 174.700 0.030 0.000 1.147 27 T CA 0.957 63.078 62.100 0.034 0.000 1.064 27 T CB 0.029 68.923 68.868 0.043 0.000 0.949 27 T HN 2.079 nan 8.240 nan 0.000 0.526 28 G N 1.075 109.893 108.800 0.029 0.000 2.175 28 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 28 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 28 G C 0.541 175.454 174.900 0.022 0.000 0.982 28 G CA 0.462 45.570 45.100 0.013 0.000 0.641 28 G HN 0.575 nan 8.290 nan 0.000 0.527 29 E N -0.502 119.737 120.200 0.064 0.000 2.072 29 E HA 0.112 4.462 4.350 -0.000 0.000 0.190 29 E C 2.423 179.044 176.600 0.034 0.000 0.982 29 E CA 1.015 57.475 56.400 0.100 0.000 0.803 29 E CB -0.131 29.690 29.700 0.201 0.000 0.755 29 E HN 0.595 nan 8.360 nan 0.000 0.453 30 M N 0.152 119.738 119.600 -0.022 0.000 2.175 30 M HA -0.130 4.350 4.480 -0.000 0.000 0.264 30 M C 2.057 178.246 176.300 -0.184 0.000 1.063 30 M CA 1.360 56.497 55.300 -0.272 0.000 1.119 30 M CB 0.025 32.436 32.600 -0.315 0.000 1.377 30 M HN 0.090 nan 8.290 nan 0.000 0.415 31 T N 0.141 114.637 114.554 -0.096 0.000 2.684 31 T HA -0.244 4.105 4.350 -0.000 0.000 0.267 31 T C 1.580 176.228 174.700 -0.088 0.000 1.036 31 T CA 1.830 63.880 62.100 -0.083 0.000 1.148 31 T CB -0.259 68.579 68.868 -0.049 0.000 0.863 31 T HN 0.404 nan 8.240 nan 0.000 0.436 32 Q N 0.486 120.249 119.800 -0.062 0.000 2.135 32 Q HA -0.063 4.276 4.340 -0.000 0.000 0.204 32 Q C 2.092 178.043 176.000 -0.082 0.000 0.981 32 Q CA 1.158 56.930 55.803 -0.052 0.000 0.856 32 Q CB -0.685 28.044 28.738 -0.015 0.000 0.902 32 Q HN 0.432 nan 8.270 nan 0.000 0.425 33 L N -0.422 120.734 121.223 -0.113 0.000 2.012 33 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 33 L C 1.918 178.654 176.870 -0.222 0.000 1.073 33 L CA 1.803 56.544 54.840 -0.163 0.000 0.748 33 L CB -0.616 41.298 42.059 -0.242 0.000 0.891 33 L HN 0.369 nan 8.230 nan 0.000 0.431 34 L N -0.516 120.566 121.223 -0.235 0.000 2.093 34 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 34 L C 2.319 179.051 176.870 -0.231 0.000 1.085 34 L CA 0.855 55.532 54.840 -0.273 0.000 0.755 34 L CB -0.743 41.179 42.059 -0.229 0.000 0.904 34 L HN 0.364 nan 8.230 nan 0.000 0.435 35 N N -0.330 118.277 118.700 -0.156 0.000 2.120 35 N HA -0.144 4.596 4.740 -0.000 0.000 0.188 35 N C 2.050 177.494 175.510 -0.109 0.000 1.024 35 N CA 1.525 54.509 53.050 -0.111 0.000 0.852 35 N CB -0.257 38.188 38.487 -0.071 0.000 1.003 35 N HN 0.154 nan 8.380 nan 0.000 0.424 36 S N 1.127 116.756 115.700 -0.118 0.000 2.356 36 S HA -0.029 4.441 4.470 -0.000 0.000 0.223 36 S C 1.847 176.354 174.600 -0.155 0.000 1.032 36 S CA 0.437 58.571 58.200 -0.110 0.000 1.005 36 S CB -0.229 62.912 63.200 -0.098 0.000 0.867 36 S HN 0.233 nan 8.310 nan 0.000 0.449 37 L N 1.183 122.260 121.223 -0.243 0.000 2.083 37 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 37 L C 2.299 179.017 176.870 -0.254 0.000 1.083 37 L CA 1.501 56.144 54.840 -0.328 0.000 0.752 37 L CB -1.350 40.370 42.059 -0.566 0.000 0.899 37 L HN 0.415 nan 8.230 nan 0.000 0.433 38 C N -0.691 118.474 119.300 -0.226 0.000 2.432 38 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 38 C C 2.760 177.795 174.990 0.076 0.000 1.249 38 C CA 1.376 60.316 59.018 -0.129 0.000 1.725 38 C CB -0.844 26.826 27.740 -0.117 0.000 2.028 38 C HN 0.536 nan 8.230 nan 0.000 0.477 39 T N 0.979 115.546 114.554 0.020 0.000 2.788 39 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 39 T C 2.053 176.769 174.700 0.027 0.000 1.044 39 T CA 1.592 63.714 62.100 0.036 0.000 1.139 39 T CB -0.391 68.475 68.868 -0.004 0.000 0.867 39 T HN 0.642 nan 8.240 nan 0.000 0.454 40 A N 1.000 123.809 122.820 -0.019 0.000 1.883 40 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 40 A C 2.582 180.187 177.584 0.036 0.000 1.186 40 A CA 1.488 53.509 52.037 -0.026 0.000 0.624 40 A CB -1.093 17.850 19.000 -0.096 0.000 0.822 40 A HN 0.352 nan 8.150 nan 0.000 0.444 41 V N 0.247 120.212 119.914 0.085 0.000 2.332 41 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 41 V C 2.477 178.739 176.094 0.280 0.000 1.055 41 V CA 2.438 64.875 62.300 0.229 0.000 1.038 41 V CB -0.693 31.265 31.823 0.226 0.000 0.651 41 V HN 0.554 nan 8.190 nan 0.000 0.450 42 K N 0.045 120.595 120.400 0.250 0.000 2.057 42 K HA -0.115 4.204 4.320 -0.000 0.000 0.207 42 K C 2.301 178.919 176.600 0.030 0.000 1.049 42 K CA 1.446 57.803 56.287 0.118 0.000 0.931 42 K CB -0.383 32.132 32.500 0.025 0.000 0.714 42 K HN 0.488 nan 8.250 nan 0.000 0.440 43 A N 1.371 124.202 122.820 0.019 0.000 1.898 43 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 43 A C 2.087 179.639 177.584 -0.054 0.000 1.181 43 A CA 1.165 53.190 52.037 -0.020 0.000 0.620 43 A CB -0.483 18.507 19.000 -0.016 0.000 0.819 43 A HN 0.159 nan 8.150 nan 0.000 0.442 44 I N -0.928 119.607 120.570 -0.059 0.000 2.315 44 I HA -0.186 3.983 4.170 -0.000 0.000 0.248 44 I C 2.799 178.697 176.117 -0.366 0.000 1.117 44 I CA 1.326 62.525 61.300 -0.169 0.000 1.404 44 I CB -0.234 37.696 38.000 -0.117 0.000 1.071 44 I HN 0.386 nan 8.210 nan 0.000 0.419 45 S N 0.230 115.748 115.700 -0.304 0.000 2.359 45 S HA -0.212 4.257 4.470 -0.000 0.000 0.224 45 S C 2.103 176.594 174.600 -0.181 0.000 1.035 45 S CA 2.350 60.367 58.200 -0.304 0.000 1.018 45 S CB -0.311 62.933 63.200 0.074 0.000 0.876 45 S HN 0.420 nan 8.310 nan 0.000 0.448 46 T N 1.867 116.355 114.554 -0.110 0.000 2.746 46 T HA -0.018 4.331 4.350 -0.000 0.000 0.267 46 T C 2.025 176.671 174.700 -0.091 0.000 1.039 46 T CA 1.390 63.441 62.100 -0.082 0.000 1.142 46 T CB -0.653 68.178 68.868 -0.061 0.000 0.866 46 T HN 0.528 nan 8.240 nan 0.000 0.444 47 A N 0.822 123.576 122.820 -0.110 0.000 1.898 47 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 47 A C 2.579 180.098 177.584 -0.109 0.000 1.181 47 A CA 1.214 53.195 52.037 -0.093 0.000 0.620 47 A CB -0.968 17.981 19.000 -0.085 0.000 0.819 47 A HN 0.346 nan 8.150 nan 0.000 0.442 48 V N -0.020 119.784 119.914 -0.183 0.000 2.332 48 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 48 V C 2.535 178.574 176.094 -0.092 0.000 1.055 48 V CA 2.277 64.475 62.300 -0.170 0.000 1.038 48 V CB -0.804 30.828 31.823 -0.318 0.000 0.651 48 V HN 0.456 nan 8.190 nan 0.000 0.450 49 R N 0.173 120.623 120.500 -0.083 0.000 2.341 49 R HA -0.032 4.308 4.340 -0.000 0.000 0.213 49 R C 1.519 177.800 176.300 -0.032 0.000 1.082 49 R CA 0.865 56.941 56.100 -0.040 0.000 1.017 49 R CB -0.240 30.042 30.300 -0.031 0.000 0.860 49 R HN 0.523 nan 8.270 nan 0.000 0.473 50 K N -1.869 118.507 120.400 -0.039 0.000 2.533 50 K HA 0.320 4.640 4.320 -0.000 0.000 0.202 50 K C 1.075 177.668 176.600 -0.012 0.000 1.096 50 K CA 0.393 56.664 56.287 -0.027 0.000 1.056 50 K CB 1.068 33.545 32.500 -0.037 0.000 0.890 50 K HN 0.023 nan 8.250 nan 0.000 0.552 51 A N 1.405 124.215 122.820 -0.017 0.000 1.896 51 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 51 A C 2.212 179.823 177.584 0.044 0.000 1.206 51 A CA 2.431 54.468 52.037 -0.001 0.000 0.647 51 A CB -1.301 17.684 19.000 -0.025 0.000 0.828 51 A HN 0.437 nan 8.150 nan 0.000 0.455 52 G N -0.819 108.006 108.800 0.042 0.000 2.448 52 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.219 52 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.219 52 G C 1.175 176.122 174.900 0.079 0.000 1.127 52 G CA 1.044 46.187 45.100 0.072 0.000 0.766 52 G HN 0.433 nan 8.290 nan 0.000 0.552 53 I N 0.355 120.955 120.570 0.050 0.000 3.251 53 I HA 0.159 4.329 4.170 -0.000 0.000 0.277 53 I C 2.238 178.401 176.117 0.076 0.000 1.268 53 I CA 0.445 61.769 61.300 0.040 0.000 1.449 53 I CB -0.469 37.522 38.000 -0.015 0.000 1.083 53 I HN 0.211 nan 8.210 nan 0.000 0.464 54 L N -0.727 120.553 121.223 0.096 0.000 2.262 54 L HA 0.006 4.346 4.340 -0.000 0.000 0.197 54 L C 2.275 179.244 176.870 0.165 0.000 1.073 54 L CA 0.408 55.327 54.840 0.131 0.000 0.800 54 L CB -0.816 41.298 42.059 0.093 0.000 0.987 54 L HN 0.100 nan 8.230 nan 0.000 0.470 55 H N 0.086 119.185 119.070 0.049 0.000 2.568 55 H HA -0.089 4.467 4.556 -0.000 0.000 0.281 55 H C 1.266 176.620 175.328 0.043 0.000 1.028 55 H CA 0.905 56.976 56.048 0.038 0.000 1.199 55 H CB 0.326 30.103 29.762 0.025 0.000 1.352 55 H HN 0.118 nan 8.280 nan 0.000 0.605 56 L N -2.236 119.015 121.223 0.046 0.000 2.678 56 L HA 0.096 4.436 4.340 -0.000 0.000 0.211 56 L C 1.651 178.552 176.870 0.051 0.000 1.043 56 L CA 0.403 55.247 54.840 0.006 0.000 0.881 56 L CB -0.970 41.119 42.059 0.051 0.000 1.361 56 L HN 0.097 nan 8.230 nan 0.000 0.484 57 Y N 1.430 121.718 120.300 -0.020 0.000 2.114 57 Y HA -0.029 4.521 4.550 -0.000 0.000 0.282 57 Y C 1.363 177.248 175.900 -0.024 0.000 1.165 57 Y CA 1.647 59.737 58.100 -0.017 0.000 1.148 57 Y CB -0.555 37.901 38.460 -0.006 0.000 0.972 57 Y HN 0.175 nan 8.280 nan 0.000 0.504 58 G N 1.324 110.108 108.800 -0.026 0.000 3.286 58 G HA2 0.472 4.432 3.960 -0.000 0.000 0.303 58 G HA3 0.472 4.432 3.960 -0.000 0.000 0.303 58 G C -0.162 174.677 174.900 -0.102 0.000 0.974 58 G CA -0.035 44.995 45.100 -0.116 0.000 1.635 58 G HN 0.801 nan 8.290 nan 0.000 0.535 59 I N -1.778 118.714 120.570 -0.130 0.000 8.622 59 I HA -0.049 4.120 4.170 -0.000 0.000 0.126 59 I C -0.072 175.942 176.117 -0.172 0.000 1.742 59 I CA 0.684 61.911 61.300 -0.122 0.000 2.190 59 I CB -0.653 37.287 38.000 -0.100 0.000 3.655 59 I HN 1.361 nan 8.210 nan 0.000 0.214 60 A N 1.937 124.644 122.820 -0.187 0.000 4.056 60 A HA 1.010 5.330 4.320 -0.000 0.000 0.277 60 A C 0.066 177.539 177.584 -0.185 0.000 1.037 60 A CA 0.202 52.054 52.037 -0.309 0.000 0.572 60 A CB 0.185 19.027 19.000 -0.263 0.000 1.685 60 A HN 3.038 nan 8.150 nan 0.000 0.799 61 G N -2.459 106.260 108.800 -0.136 0.000 2.351 61 G HA2 0.525 4.485 3.960 -0.000 0.000 0.279 61 G HA3 0.525 4.485 3.960 -0.000 0.000 0.279 61 G C 0.092 175.004 174.900 0.019 0.000 1.297 61 G CA 0.807 45.884 45.100 -0.039 0.000 0.886 61 G HN 1.414 nan 8.290 nan 0.000 0.493 62 S N -0.839 114.882 115.700 0.036 0.000 2.619 62 S HA 0.247 4.717 4.470 -0.000 0.000 0.238 62 S C 1.479 176.115 174.600 0.060 0.000 1.068 62 S CA 1.090 59.322 58.200 0.053 0.000 0.926 62 S CB 0.326 63.547 63.200 0.034 0.000 0.864 62 S HN 1.320 nan 8.310 nan 0.000 0.493 63 T N 1.381 115.965 114.554 0.051 0.000 2.773 63 T HA 0.217 4.567 4.350 -0.000 0.000 0.337 63 T C 0.067 174.806 174.700 0.065 0.000 1.086 63 T CA -0.287 61.842 62.100 0.047 0.000 0.998 63 T CB 0.127 69.015 68.868 0.034 0.000 1.281 63 T HN 0.140 nan 8.240 nan 0.000 0.525 64 N N 0.329 119.059 118.700 0.051 0.000 2.790 64 N HA 0.356 5.096 4.740 -0.000 0.000 0.256 64 N C -1.846 173.690 175.510 0.043 0.000 1.409 64 N CA -0.349 52.731 53.050 0.051 0.000 0.799 64 N CB 0.753 39.261 38.487 0.034 0.000 1.170 64 N HN 0.477 nan 8.380 nan 0.000 0.507 65 V N 1.444 121.390 119.914 0.053 0.000 2.577 65 V HA 0.473 4.593 4.120 -0.000 0.000 0.303 65 V C 0.149 176.272 176.094 0.048 0.000 1.042 65 V CA -0.537 61.787 62.300 0.040 0.000 0.872 65 V CB 1.851 33.691 31.823 0.029 0.000 0.998 65 V HN 0.291 nan 8.190 nan 0.000 0.423 66 T N 3.474 118.051 114.554 0.038 0.000 2.895 66 T HA 0.719 5.068 4.350 -0.000 0.000 0.283 66 T C 0.558 175.274 174.700 0.026 0.000 1.014 66 T CA 0.261 62.384 62.100 0.039 0.000 1.037 66 T CB 1.926 70.814 68.868 0.034 0.000 1.006 66 T HN 0.926 nan 8.240 nan 0.000 0.468 67 G N 0.430 109.245 108.800 0.025 0.000 3.341 67 G HA2 0.289 4.249 3.960 -0.000 0.000 0.177 67 G HA3 0.289 4.249 3.960 -0.000 0.000 0.177 67 G C 0.418 175.327 174.900 0.015 0.000 1.236 67 G CA 0.016 45.126 45.100 0.016 0.000 0.888 67 G HN 0.636 nan 8.290 nan 0.000 0.644 68 D N -1.001 119.406 120.400 0.012 0.000 3.105 68 D HA -0.048 4.592 4.640 -0.000 0.000 0.291 68 D C 2.523 178.830 176.300 0.012 0.000 1.218 68 D CA 0.817 54.824 54.000 0.011 0.000 1.029 68 D CB 0.117 40.921 40.800 0.008 0.000 1.207 68 D HN 0.471 nan 8.370 nan 0.000 0.437 69 Q N 0.509 120.314 119.800 0.008 0.000 2.020 69 Q HA 0.008 4.348 4.340 -0.000 0.000 0.198 69 Q C 0.733 176.740 176.000 0.012 0.000 0.974 69 Q CA 0.910 56.718 55.803 0.008 0.000 0.829 69 Q CB -0.079 28.659 28.738 0.001 0.000 0.894 69 Q HN 0.010 nan 8.270 nan 0.000 0.433 70 V N 2.383 122.303 119.914 0.011 0.000 2.318 70 V HA 0.309 4.429 4.120 -0.000 0.000 0.271 70 V C -0.423 175.692 176.094 0.036 0.000 1.030 70 V CA -0.458 61.853 62.300 0.018 0.000 0.844 70 V CB 0.746 32.569 31.823 0.001 0.000 1.015 70 V HN 0.226 nan 8.190 nan 0.000 0.460 71 K N 3.530 123.959 120.400 0.048 0.000 2.328 71 K HA 0.604 4.924 4.320 -0.000 0.000 0.246 71 K C -0.439 176.212 176.600 0.084 0.000 0.955 71 K CA -1.045 55.277 56.287 0.058 0.000 0.817 71 K CB 2.704 35.227 32.500 0.039 0.000 1.208 71 K HN 0.447 nan 8.250 nan 0.000 0.432 72 K N 0.904 121.353 120.400 0.082 0.000 2.149 72 K HA 0.023 4.343 4.320 -0.000 0.000 0.245 72 K C 1.181 177.791 176.600 0.015 0.000 1.024 72 K CA -0.343 55.979 56.287 0.057 0.000 0.899 72 K CB 0.327 32.817 32.500 -0.016 0.000 1.038 72 K HN 0.335 nan 8.250 nan 0.000 0.496 73 L N 1.793 123.001 121.223 -0.025 0.000 2.042 73 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 73 L C 1.867 178.730 176.870 -0.013 0.000 1.076 73 L CA 1.931 56.757 54.840 -0.023 0.000 0.749 73 L CB -0.659 41.368 42.059 -0.052 0.000 0.893 73 L HN 0.734 nan 8.230 nan 0.000 0.432 74 D N -0.865 119.523 120.400 -0.020 0.000 2.127 74 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 74 D C 2.124 178.436 176.300 0.019 0.000 1.000 74 D CA 2.052 56.053 54.000 0.002 0.000 0.839 74 D CB -0.202 40.593 40.800 -0.008 0.000 0.955 74 D HN 0.220 nan 8.370 nan 0.000 0.446 75 V N 0.605 120.528 119.914 0.016 0.000 2.343 75 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 75 V C 2.601 178.713 176.094 0.031 0.000 1.051 75 V CA 1.495 63.810 62.300 0.025 0.000 1.036 75 V CB -0.597 31.240 31.823 0.023 0.000 0.654 75 V HN 0.255 nan 8.190 nan 0.000 0.451 76 L N 0.467 121.704 121.223 0.024 0.000 1.971 76 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 76 L C 2.527 179.410 176.870 0.022 0.000 1.072 76 L CA 2.524 57.377 54.840 0.021 0.000 0.758 76 L CB -0.982 41.086 42.059 0.014 0.000 0.889 76 L HN 0.287 nan 8.230 nan 0.000 0.433 77 S N -0.108 115.605 115.700 0.022 0.000 2.365 77 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 77 S C 1.842 176.479 174.600 0.061 0.000 1.039 77 S CA 1.710 59.928 58.200 0.030 0.000 1.033 77 S CB -0.812 62.412 63.200 0.041 0.000 0.887 77 S HN 0.673 nan 8.310 nan 0.000 0.447 78 N N 1.330 120.087 118.700 0.095 0.000 2.120 78 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 78 N C 1.201 176.784 175.510 0.121 0.000 1.024 78 N CA 1.480 54.628 53.050 0.164 0.000 0.852 78 N CB -0.204 38.360 38.487 0.129 0.000 1.003 78 N HN 0.217 nan 8.380 nan 0.000 0.424 79 D N 0.142 120.583 120.400 0.067 0.000 2.144 79 D HA -0.122 4.517 4.640 -0.000 0.000 0.200 79 D C 1.967 178.281 176.300 0.023 0.000 0.978 79 D CA 0.427 54.454 54.000 0.046 0.000 0.833 79 D CB -0.198 40.622 40.800 0.032 0.000 0.961 79 D HN 0.334 nan 8.370 nan 0.000 0.470 80 L N 0.594 121.822 121.223 0.010 0.000 2.027 80 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 80 L C 2.331 179.168 176.870 -0.055 0.000 1.074 80 L CA 0.848 55.678 54.840 -0.016 0.000 0.745 80 L CB -0.084 41.964 42.059 -0.017 0.000 0.898 80 L HN -0.124 nan 8.230 nan 0.000 0.433 81 V N 0.544 120.404 119.914 -0.090 0.000 2.261 81 V HA -0.348 3.772 4.120 -0.000 0.000 0.246 81 V C 2.398 178.355 176.094 -0.229 0.000 1.047 81 V CA 2.238 64.386 62.300 -0.254 0.000 1.015 81 V CB -0.439 31.071 31.823 -0.522 0.000 0.642 81 V HN 0.385 nan 8.190 nan 0.000 0.446 82 I N 0.404 120.933 120.570 -0.070 0.000 2.163 82 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 82 I C 2.575 178.685 176.117 -0.011 0.000 1.085 82 I CA 1.906 63.221 61.300 0.024 0.000 1.347 82 I CB -0.631 37.439 38.000 0.117 0.000 1.044 82 I HN 0.416 nan 8.210 nan 0.000 0.408 83 N N 1.063 119.757 118.700 -0.010 0.000 2.104 83 N HA -0.152 4.587 4.740 -0.000 0.000 0.190 83 N C 1.835 177.336 175.510 -0.015 0.000 1.024 83 N CA 1.521 54.567 53.050 -0.007 0.000 0.853 83 N CB 0.098 38.585 38.487 -0.000 0.000 1.008 83 N HN 0.145 nan 8.380 nan 0.000 0.424 84 V N 1.484 121.371 119.914 -0.044 0.000 2.548 84 V HA -0.107 4.013 4.120 -0.000 0.000 0.249 84 V C 2.405 178.468 176.094 -0.052 0.000 1.055 84 V CA 0.821 63.092 62.300 -0.048 0.000 1.065 84 V CB -0.236 31.539 31.823 -0.079 0.000 0.681 84 V HN 0.271 nan 8.190 nan 0.000 0.462 85 L N -0.680 120.495 121.223 -0.080 0.000 2.131 85 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 85 L C 2.483 179.339 176.870 -0.023 0.000 1.087 85 L CA 1.312 56.112 54.840 -0.067 0.000 0.767 85 L CB -0.500 41.504 42.059 -0.092 0.000 0.917 85 L HN 0.243 nan 8.230 nan 0.000 0.441 86 K N -0.331 120.053 120.400 -0.027 0.000 2.217 86 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 86 K C 2.086 178.657 176.600 -0.048 0.000 1.051 86 K CA 1.094 57.342 56.287 -0.065 0.000 0.952 86 K CB 0.042 32.506 32.500 -0.060 0.000 0.736 86 K HN 0.134 nan 8.250 nan 0.000 0.453 87 S N 0.531 116.269 115.700 0.064 0.000 2.527 87 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 87 S C 1.813 176.617 174.600 0.341 0.000 0.985 87 S CA 0.902 59.236 58.200 0.223 0.000 0.921 87 S CB 0.118 63.395 63.200 0.128 0.000 0.772 87 S HN 0.374 nan 8.310 nan 0.000 0.529 88 S N 0.663 116.484 115.700 0.201 0.000 2.489 88 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 88 S C 0.657 175.451 174.600 0.323 0.000 0.995 88 S CA -0.006 58.298 58.200 0.174 0.000 0.934 88 S CB -0.769 62.463 63.200 0.053 0.000 0.771 88 S HN 0.316 nan 8.310 nan 0.000 0.522 89 F N 0.142 120.095 119.950 0.006 0.000 3.084 89 F HA -0.275 4.252 4.527 -0.000 0.000 0.286 89 F C 1.308 177.133 175.800 0.042 0.000 0.855 89 F CA 0.221 58.233 58.000 0.019 0.000 1.091 89 F CB -1.667 37.340 39.000 0.013 0.000 1.177 89 F HN 0.436 nan 8.300 nan 0.000 0.542 90 A N -1.257 121.667 122.820 0.173 0.000 2.431 90 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 90 A C 1.041 178.754 177.584 0.215 0.000 1.230 90 A CA 0.798 52.954 52.037 0.198 0.000 0.928 90 A CB 0.142 19.238 19.000 0.159 0.000 1.006 90 A HN 0.404 nan 8.150 nan 0.000 0.520 91 T N -4.321 110.301 114.554 0.113 0.000 2.930 91 T HA 0.460 4.810 4.350 -0.000 0.000 0.290 91 T C 0.624 175.347 174.700 0.037 0.000 1.052 91 T CA -0.021 62.142 62.100 0.105 0.000 1.017 91 T CB 1.458 70.378 68.868 0.087 0.000 1.137 91 T HN 0.679 nan 8.240 nan 0.000 0.511 92 C N -0.084 119.240 119.300 0.040 0.000 3.484 92 C HA 0.669 5.129 4.460 -0.000 0.000 0.543 92 C C -0.130 174.869 174.990 0.016 0.000 1.395 92 C CA -0.334 58.688 59.018 0.006 0.000 2.412 92 C CB -0.540 27.196 27.740 -0.007 0.000 3.532 92 C HN 0.674 nan 8.230 nan 0.000 0.584 93 V N 2.320 122.261 119.914 0.045 0.000 2.733 93 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 93 V C -0.956 175.193 176.094 0.092 0.000 1.084 93 V CA -0.195 62.134 62.300 0.049 0.000 0.905 93 V CB 1.839 33.681 31.823 0.031 0.000 1.010 93 V HN 0.400 nan 8.190 nan 0.000 0.424 94 L N 4.551 125.830 121.223 0.093 0.000 2.365 94 L HA 0.788 5.128 4.340 -0.000 0.000 0.273 94 L C -0.941 175.963 176.870 0.057 0.000 1.000 94 L CA -0.949 53.983 54.840 0.154 0.000 0.819 94 L CB 2.282 44.483 42.059 0.237 0.000 1.284 94 L HN 0.343 nan 8.230 nan 0.000 0.418 95 V N 1.482 121.397 119.914 0.003 0.000 2.444 95 V HA 0.519 4.639 4.120 -0.000 0.000 0.294 95 V C -0.263 175.529 176.094 -0.504 0.000 1.022 95 V CA -0.318 61.898 62.300 -0.140 0.000 0.850 95 V CB 1.851 33.661 31.823 -0.021 0.000 0.992 95 V HN 0.822 nan 8.190 nan 0.000 0.426 96 S N 2.327 117.670 115.700 -0.596 0.000 2.542 96 S HA 0.407 4.877 4.470 -0.000 0.000 0.293 96 S C 0.828 175.006 174.600 -0.705 0.000 1.089 96 S CA -0.306 57.308 58.200 -0.976 0.000 0.961 96 S CB 2.033 64.696 63.200 -0.895 0.000 1.062 96 S HN 0.929 nan 8.310 nan 0.000 0.483 97 E N 2.146 121.740 120.200 -1.010 0.000 2.160 97 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 97 E C 0.907 177.332 176.600 -0.292 0.000 0.991 97 E CA 1.777 57.743 56.400 -0.723 0.000 0.810 97 E CB 0.004 29.404 29.700 -0.500 0.000 0.742 97 E HN 0.660 nan 8.360 nan 0.000 0.466 98 E N 0.522 120.575 120.200 -0.244 0.000 2.481 98 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 98 E C -0.507 176.039 176.600 -0.090 0.000 1.047 98 E CA 0.448 56.771 56.400 -0.128 0.000 0.867 98 E CB 0.083 29.741 29.700 -0.071 0.000 0.858 98 E HN 0.410 nan 8.360 nan 0.000 0.513 99 D N 0.187 120.540 120.400 -0.078 0.000 2.502 99 D HA 0.097 4.737 4.640 -0.000 0.000 0.249 99 D C 0.830 177.197 176.300 0.112 0.000 1.092 99 D CA -0.434 53.562 54.000 -0.007 0.000 0.839 99 D CB 2.241 43.032 40.800 -0.015 0.000 1.264 99 D HN -0.240 nan 8.370 nan 0.000 0.511 100 K N 2.193 122.641 120.400 0.081 0.000 2.044 100 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 100 K C 0.043 176.790 176.600 0.245 0.000 1.049 100 K CA 1.150 57.528 56.287 0.152 0.000 0.927 100 K CB 0.161 32.695 32.500 0.056 0.000 0.713 100 K HN 0.378 nan 8.250 nan 0.000 0.443 101 N N -0.374 118.391 118.700 0.110 0.000 2.483 101 N HA 0.272 5.012 4.740 -0.000 0.000 0.285 101 N C -1.028 174.489 175.510 0.010 0.000 1.210 101 N CA -0.182 52.896 53.050 0.047 0.000 0.931 101 N CB 1.617 40.120 38.487 0.026 0.000 1.220 101 N HN 0.230 nan 8.380 nan 0.000 0.542 102 A N 0.568 123.375 122.820 -0.022 0.000 2.366 102 A HA 0.420 4.740 4.320 -0.000 0.000 0.249 102 A C 0.217 177.798 177.584 -0.005 0.000 1.084 102 A CA -0.180 51.840 52.037 -0.028 0.000 0.794 102 A CB -0.097 18.884 19.000 -0.032 0.000 1.034 102 A HN 0.606 nan 8.150 nan 0.000 0.491 103 I N 2.445 123.019 120.570 0.006 0.000 2.321 103 I HA 0.191 4.360 4.170 -0.000 0.000 0.291 103 I C -0.597 175.529 176.117 0.016 0.000 0.998 103 I CA -0.408 60.903 61.300 0.017 0.000 1.227 103 I CB 1.062 39.086 38.000 0.039 0.000 1.368 103 I HN 0.360 nan 8.210 nan 0.000 0.466 104 I N 7.450 128.022 120.570 0.004 0.000 2.301 104 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 104 I C 0.442 176.552 176.117 -0.013 0.000 1.046 104 I CA -0.486 60.812 61.300 -0.004 0.000 1.282 104 I CB 0.956 38.950 38.000 -0.009 0.000 1.409 104 I HN 0.173 nan 8.210 nan 0.000 0.484 105 V N 6.636 126.539 119.914 -0.019 0.000 2.763 105 V HA -0.052 4.068 4.120 -0.000 0.000 0.306 105 V C 0.710 176.765 176.094 -0.065 0.000 1.059 105 V CA -0.466 61.805 62.300 -0.047 0.000 1.138 105 V CB 0.105 31.890 31.823 -0.063 0.000 0.940 105 V HN 0.645 nan 8.190 nan 0.000 0.489 106 E N 6.221 126.369 120.200 -0.085 0.000 2.465 106 E HA 0.068 4.418 4.350 -0.000 0.000 0.260 106 E C -1.665 174.875 176.600 -0.099 0.000 0.980 106 E CA -1.112 55.239 56.400 -0.082 0.000 0.927 106 E CB 0.014 29.661 29.700 -0.087 0.000 0.934 106 E HN 0.407 nan 8.360 nan 0.000 0.459 107 P HA -0.307 nan 4.420 nan 0.000 0.217 107 P C 0.904 178.170 177.300 -0.058 0.000 1.162 107 P CA 1.835 64.906 63.100 -0.048 0.000 0.901 107 P CB 0.085 31.770 31.700 -0.025 0.000 0.793 108 E N 0.211 120.379 120.200 -0.053 0.000 2.267 108 E HA -0.194 4.156 4.350 -0.000 0.000 0.197 108 E C 0.954 177.481 176.600 -0.122 0.000 0.998 108 E CA 1.195 57.583 56.400 -0.021 0.000 0.830 108 E CB -0.608 29.101 29.700 0.015 0.000 0.751 108 E HN 0.299 nan 8.360 nan 0.000 0.491 109 K N 0.575 120.743 120.400 -0.386 0.000 2.506 109 K HA 0.201 4.521 4.320 -0.000 0.000 0.204 109 K C -0.059 176.209 176.600 -0.553 0.000 1.045 109 K CA -0.426 55.232 56.287 -1.048 0.000 1.074 109 K CB 0.734 32.541 32.500 -1.154 0.000 0.842 109 K HN -0.068 nan 8.250 nan 0.000 0.514 110 R N 1.127 121.488 120.500 -0.232 0.000 2.442 110 R HA 0.173 4.512 4.340 -0.000 0.000 0.291 110 R C -0.040 176.244 176.300 -0.026 0.000 1.069 110 R CA 0.096 56.133 56.100 -0.104 0.000 1.022 110 R CB 0.568 30.831 30.300 -0.061 0.000 0.976 110 R HN 0.215 nan 8.270 nan 0.000 0.443 111 G N 1.748 110.549 108.800 0.001 0.000 3.108 111 G HA2 0.183 4.143 3.960 -0.000 0.000 0.268 111 G HA3 0.183 4.143 3.960 -0.000 0.000 0.268 111 G C -0.430 174.470 174.900 0.000 0.000 1.361 111 G CA -0.665 44.466 45.100 0.051 0.000 1.047 111 G HN 0.691 nan 8.290 nan 0.000 0.540 112 K N -1.405 118.956 120.400 -0.065 0.000 2.404 112 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 112 K C -0.781 175.596 176.600 -0.371 0.000 1.023 112 K CA -0.008 56.134 56.287 -0.241 0.000 1.094 112 K CB 0.036 32.316 32.500 -0.366 0.000 0.841 112 K HN 0.328 nan 8.250 nan 0.000 0.523 113 Y N 0.839 121.160 120.300 0.035 0.000 2.361 113 Y HA 0.340 4.890 4.550 -0.000 0.000 0.332 113 Y C -0.072 175.869 175.900 0.068 0.000 1.101 113 Y CA -1.158 56.972 58.100 0.051 0.000 1.137 113 Y CB 1.797 40.278 38.460 0.034 0.000 1.207 113 Y HN -0.294 nan 8.280 nan 0.000 0.463 114 V N 4.245 124.322 119.914 0.273 0.000 2.398 114 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 114 V C -0.650 175.619 176.094 0.291 0.000 1.026 114 V CA -0.815 61.627 62.300 0.237 0.000 0.868 114 V CB 1.414 33.368 31.823 0.218 0.000 0.982 114 V HN 0.507 nan 8.190 nan 0.000 0.443 115 V N 3.854 123.924 119.914 0.259 0.000 2.483 115 V HA 0.400 4.520 4.120 -0.000 0.000 0.297 115 V C -0.347 175.964 176.094 0.361 0.000 1.027 115 V CA -0.490 61.983 62.300 0.288 0.000 0.855 115 V CB 1.773 33.736 31.823 0.234 0.000 0.995 115 V HN 0.961 nan 8.190 nan 0.000 0.424 116 C N 6.354 125.872 119.300 0.363 0.000 2.303 116 C HA 0.898 5.358 4.460 -0.000 0.000 0.326 116 C C -0.251 174.989 174.990 0.416 0.000 1.285 116 C CA -0.789 58.422 59.018 0.321 0.000 1.675 116 C CB -0.300 27.644 27.740 0.340 0.000 2.289 116 C HN 0.848 nan 8.230 nan 0.000 0.512 117 F N 0.342 120.393 119.950 0.169 0.000 2.668 117 F HA 0.651 5.178 4.527 -0.000 0.000 0.309 117 F C -1.072 174.724 175.800 -0.006 0.000 1.117 117 F CA -1.068 57.021 58.000 0.148 0.000 0.951 117 F CB 1.127 40.207 39.000 0.133 0.000 1.323 117 F HN 0.308 nan 8.300 nan 0.000 0.451 118 D N 3.618 124.184 120.400 0.277 0.000 2.464 118 D HA 0.342 4.982 4.640 -0.000 0.000 0.243 118 D C -1.763 174.708 176.300 0.285 0.000 1.104 118 D CA -2.493 51.590 54.000 0.139 0.000 0.883 118 D CB 1.841 42.782 40.800 0.235 0.000 1.050 118 D HN 0.317 nan 8.370 nan 0.000 0.524 119 P HA -0.115 nan 4.420 nan 0.000 0.216 119 P C 0.407 177.838 177.300 0.219 0.000 1.150 119 P CA 0.512 63.804 63.100 0.319 0.000 0.843 119 P CB 0.863 32.747 31.700 0.307 0.000 0.787 120 L N -0.156 121.167 121.223 0.166 0.000 2.490 120 L HA 0.395 4.735 4.340 -0.000 0.000 0.261 120 L C -1.198 175.740 176.870 0.114 0.000 1.232 120 L CA -0.857 54.075 54.840 0.153 0.000 0.892 120 L CB 0.682 42.801 42.059 0.101 0.000 1.085 120 L HN -0.317 nan 8.230 nan 0.000 0.491 121 D N 2.168 122.639 120.400 0.118 0.000 2.382 121 D HA 0.508 5.148 4.640 -0.000 0.000 0.245 121 D C 1.350 177.686 176.300 0.060 0.000 1.120 121 D CA 1.624 55.673 54.000 0.082 0.000 0.890 121 D CB 1.232 42.072 40.800 0.067 0.000 1.201 121 D HN 0.798 nan 8.370 nan 0.000 0.433 122 G N 2.220 111.049 108.800 0.048 0.000 2.162 122 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 122 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 122 G C 1.204 176.124 174.900 0.034 0.000 0.976 122 G CA 1.163 46.283 45.100 0.035 0.000 0.655 122 G HN 0.798 nan 8.290 nan 0.000 0.533 123 S N -0.127 115.595 115.700 0.037 0.000 2.419 123 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 123 S C 2.204 176.806 174.600 0.003 0.000 1.019 123 S CA 1.909 60.120 58.200 0.019 0.000 0.982 123 S CB -0.363 62.846 63.200 0.015 0.000 0.789 123 S HN 0.742 nan 8.310 nan 0.000 0.490 124 S N 2.605 118.314 115.700 0.015 0.000 2.469 124 S HA 0.044 4.514 4.470 -0.000 0.000 0.238 124 S C 0.810 175.420 174.600 0.015 0.000 0.998 124 S CA 0.785 58.993 58.200 0.014 0.000 0.957 124 S CB -0.334 62.885 63.200 0.031 0.000 0.764 124 S HN 0.642 nan 8.310 nan 0.000 0.514 125 N N 0.528 119.238 118.700 0.017 0.000 2.416 125 N HA 0.291 5.031 4.740 -0.000 0.000 0.267 125 N C 0.634 176.150 175.510 0.010 0.000 1.294 125 N CA -0.048 53.012 53.050 0.017 0.000 0.891 125 N CB 0.430 38.930 38.487 0.022 0.000 1.238 125 N HN 0.338 nan 8.380 nan 0.000 0.508 126 I N 0.454 121.023 120.570 -0.001 0.000 2.546 126 I HA -0.160 4.010 4.170 -0.000 0.000 0.255 126 I C 1.045 177.160 176.117 -0.003 0.000 1.163 126 I CA 1.157 62.453 61.300 -0.006 0.000 1.457 126 I CB 0.322 38.304 38.000 -0.031 0.000 1.092 126 I HN -0.061 nan 8.210 nan 0.000 0.434 127 D N 0.748 121.148 120.400 -0.000 0.000 2.182 127 D HA -0.209 4.430 4.640 -0.000 0.000 0.201 127 D C 2.021 178.332 176.300 0.019 0.000 0.986 127 D CA 1.687 55.696 54.000 0.014 0.000 0.847 127 D CB -0.293 40.520 40.800 0.022 0.000 0.942 127 D HN 0.598 nan 8.370 nan 0.000 0.467 128 C N -0.491 118.819 119.300 0.016 0.000 2.754 128 C HA 0.429 4.889 4.460 -0.000 0.000 0.276 128 C C 1.490 176.489 174.990 0.015 0.000 1.264 128 C CA -0.572 58.456 59.018 0.017 0.000 1.700 128 C CB -1.226 26.525 27.740 0.017 0.000 1.885 128 C HN 0.371 nan 8.230 nan 0.000 0.607 129 L N -0.817 120.415 121.223 0.014 0.000 4.232 129 L HA -0.161 4.179 4.340 -0.000 0.000 0.415 129 L C 0.505 177.384 176.870 0.016 0.000 1.168 129 L CA -0.114 54.735 54.840 0.015 0.000 0.966 129 L CB -2.398 39.670 42.059 0.015 0.000 2.052 129 L HN 0.397 nan 8.230 nan 0.000 0.887 130 V N 0.299 120.220 119.914 0.012 0.000 3.096 130 V HA 0.100 4.220 4.120 -0.000 0.000 0.306 130 V C 1.384 177.485 176.094 0.012 0.000 1.088 130 V CA 0.360 62.663 62.300 0.005 0.000 1.129 130 V CB 1.679 33.498 31.823 -0.006 0.000 1.014 130 V HN 0.359 nan 8.190 nan 0.000 0.486 131 S N 4.342 120.044 115.700 0.003 0.000 2.563 131 S HA 0.354 4.824 4.470 -0.000 0.000 0.284 131 S C -0.118 174.495 174.600 0.021 0.000 1.331 131 S CA -0.019 58.190 58.200 0.015 0.000 1.047 131 S CB -0.043 63.144 63.200 -0.023 0.000 0.859 131 S HN 0.585 nan 8.310 nan 0.000 0.514 132 I N -1.657 118.963 120.570 0.082 0.000 3.264 132 I HA 1.023 5.193 4.170 -0.000 0.000 0.315 132 I C 0.100 176.302 176.117 0.141 0.000 1.154 132 I CA -1.224 60.140 61.300 0.107 0.000 0.962 132 I CB 2.050 40.136 38.000 0.143 0.000 1.265 132 I HN 0.694 nan 8.210 nan 0.000 0.463 133 G N 0.451 109.320 108.800 0.115 0.000 2.682 133 G HA2 0.644 4.604 3.960 -0.000 0.000 0.303 133 G HA3 0.644 4.604 3.960 -0.000 0.000 0.303 133 G C -1.736 173.248 174.900 0.140 0.000 1.341 133 G CA -0.537 44.543 45.100 -0.034 0.000 0.784 133 G HN 0.652 nan 8.290 nan 0.000 0.497 134 T N 1.213 115.822 114.554 0.092 0.000 2.841 134 T HA 0.563 4.913 4.350 -0.000 0.000 0.285 134 T C -0.541 174.286 174.700 0.212 0.000 0.991 134 T CA -0.305 61.926 62.100 0.218 0.000 0.966 134 T CB 1.162 70.205 68.868 0.291 0.000 0.962 134 T HN 0.388 nan 8.240 nan 0.000 0.438 135 I N 4.484 125.192 120.570 0.230 0.000 2.441 135 I HA 0.636 4.806 4.170 -0.000 0.000 0.295 135 I C -0.507 175.788 176.117 0.295 0.000 0.994 135 I CA -1.317 60.084 61.300 0.169 0.000 1.144 135 I CB 1.109 39.187 38.000 0.131 0.000 1.314 135 I HN 0.665 nan 8.210 nan 0.000 0.445 136 F N 2.103 122.141 119.950 0.147 0.000 2.588 136 F HA 0.919 5.446 4.527 -0.000 0.000 0.310 136 F C -0.253 175.574 175.800 0.045 0.000 1.082 136 F CA -1.065 57.013 58.000 0.130 0.000 0.929 136 F CB 1.923 40.951 39.000 0.047 0.000 1.254 136 F HN 0.490 nan 8.300 nan 0.000 0.455 137 G N 2.891 111.845 108.800 0.258 0.000 2.707 137 G HA2 0.660 4.620 3.960 -0.000 0.000 0.299 137 G HA3 0.660 4.620 3.960 -0.000 0.000 0.299 137 G C -1.803 173.077 174.900 -0.033 0.000 1.442 137 G CA -0.848 44.249 45.100 -0.005 0.000 1.009 137 G HN 0.787 nan 8.290 nan 0.000 0.515 138 I N 1.676 122.130 120.570 -0.194 0.000 2.378 138 I HA 0.435 4.604 4.170 -0.000 0.000 0.291 138 I C -0.965 174.989 176.117 -0.272 0.000 0.992 138 I CA -0.841 60.384 61.300 -0.125 0.000 1.154 138 I CB 1.737 39.690 38.000 -0.077 0.000 1.315 138 I HN 0.366 nan 8.210 nan 0.000 0.448 139 Y N 4.229 124.614 120.300 0.143 0.000 2.524 139 Y HA 0.539 5.089 4.550 -0.000 0.000 0.344 139 Y C 0.101 176.122 175.900 0.203 0.000 1.012 139 Y CA -0.856 57.323 58.100 0.131 0.000 1.068 139 Y CB 1.644 40.149 38.460 0.076 0.000 1.249 139 Y HN 0.424 nan 8.280 nan 0.000 0.468 140 R N 2.024 122.701 120.500 0.294 0.000 2.297 140 R HA 0.297 4.637 4.340 -0.000 0.000 0.308 140 R C -0.595 175.703 176.300 -0.003 0.000 1.029 140 R CA -0.997 55.127 56.100 0.040 0.000 0.929 140 R CB 0.728 31.048 30.300 0.033 0.000 1.046 140 R HN 0.540 nan 8.270 nan 0.000 0.461 141 K N 3.680 124.013 120.400 -0.112 0.000 2.419 141 K HA -0.064 4.256 4.320 -0.000 0.000 0.282 141 K C 0.359 176.924 176.600 -0.057 0.000 1.056 141 K CA 0.598 56.843 56.287 -0.069 0.000 1.035 141 K CB 0.193 32.636 32.500 -0.095 0.000 0.921 141 K HN 0.760 nan 8.250 nan 0.000 0.472 142 N N 1.931 120.610 118.700 -0.034 0.000 2.131 142 N HA -0.125 4.615 4.740 -0.000 0.000 0.190 142 N C 0.146 175.639 175.510 -0.029 0.000 1.055 142 N CA 0.329 53.363 53.050 -0.026 0.000 0.853 142 N CB -0.474 38.000 38.487 -0.022 0.000 1.035 142 N HN 0.565 nan 8.380 nan 0.000 0.440 143 S N 0.223 115.905 115.700 -0.030 0.000 2.612 143 S HA 0.030 4.500 4.470 -0.000 0.000 0.253 143 S C 1.123 175.706 174.600 -0.028 0.000 1.346 143 S CA 0.203 58.387 58.200 -0.027 0.000 0.976 143 S CB 0.632 63.816 63.200 -0.027 0.000 0.949 143 S HN 0.578 nan 8.310 nan 0.000 0.584 144 T N -3.437 111.103 114.554 -0.023 0.000 3.069 144 T HA 0.229 4.579 4.350 -0.000 0.000 0.252 144 T C -0.154 174.534 174.700 -0.020 0.000 1.053 144 T CA -0.255 61.831 62.100 -0.022 0.000 0.964 144 T CB -0.563 68.294 68.868 -0.017 0.000 1.005 144 T HN 0.540 nan 8.240 nan 0.000 0.532 145 D N 2.327 122.715 120.400 -0.021 0.000 2.325 145 D HA 0.264 4.904 4.640 -0.000 0.000 0.237 145 D C 0.355 176.643 176.300 -0.020 0.000 1.328 145 D CA 0.075 54.063 54.000 -0.019 0.000 0.918 145 D CB 0.295 41.082 40.800 -0.020 0.000 1.156 145 D HN 0.333 nan 8.370 nan 0.000 0.485 146 E N -0.080 120.109 120.200 -0.018 0.000 2.354 146 E HA 0.219 4.569 4.350 -0.000 0.000 0.269 146 E C -2.444 174.145 176.600 -0.019 0.000 1.036 146 E CA -1.633 54.757 56.400 -0.017 0.000 0.876 146 E CB 0.505 30.196 29.700 -0.015 0.000 1.009 146 E HN 0.044 nan 8.360 nan 0.000 0.416 147 P HA 0.020 nan 4.420 nan 0.000 0.262 147 P C -1.320 175.970 177.300 -0.017 0.000 1.182 147 P CA 0.393 63.482 63.100 -0.018 0.000 0.761 147 P CB 0.621 32.311 31.700 -0.016 0.000 0.795 148 S N 0.622 116.310 115.700 -0.019 0.000 2.625 148 S HA 0.265 4.734 4.470 -0.000 0.000 0.271 148 S C 0.816 175.400 174.600 -0.026 0.000 1.161 148 S CA -0.774 57.413 58.200 -0.021 0.000 0.820 148 S CB 1.369 64.555 63.200 -0.022 0.000 1.137 148 S HN 0.472 nan 8.310 nan 0.000 0.470 149 E N 0.803 120.986 120.200 -0.029 0.000 2.472 149 E HA -0.148 4.202 4.350 -0.000 0.000 0.200 149 E C 1.461 178.030 176.600 -0.052 0.000 1.046 149 E CA 1.053 57.430 56.400 -0.039 0.000 0.871 149 E CB -0.468 29.205 29.700 -0.045 0.000 0.806 149 E HN 0.755 nan 8.360 nan 0.000 0.533 150 K N 0.650 121.021 120.400 -0.048 0.000 2.288 150 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 150 K C 1.017 177.572 176.600 -0.074 0.000 1.048 150 K CA 1.244 57.496 56.287 -0.058 0.000 0.956 150 K CB 0.097 32.569 32.500 -0.046 0.000 0.746 150 K HN -0.042 nan 8.250 nan 0.000 0.461 151 D N 1.567 121.928 120.400 -0.064 0.000 2.264 151 D HA -0.066 4.574 4.640 -0.000 0.000 0.208 151 D C 1.470 177.704 176.300 -0.111 0.000 0.966 151 D CA 1.211 55.167 54.000 -0.073 0.000 0.864 151 D CB 0.176 40.951 40.800 -0.041 0.000 0.933 151 D HN 0.470 nan 8.370 nan 0.000 0.499 152 A N -0.129 122.631 122.820 -0.099 0.000 2.308 152 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 152 A C 1.421 178.893 177.584 -0.188 0.000 1.216 152 A CA -0.147 51.820 52.037 -0.116 0.000 0.864 152 A CB -0.099 18.882 19.000 -0.031 0.000 0.902 152 A HN 0.141 nan 8.150 nan 0.000 0.499 153 L N 0.681 121.795 121.223 -0.182 0.000 2.928 153 L HA 0.163 4.503 4.340 -0.000 0.000 0.236 153 L C 0.084 176.827 176.870 -0.211 0.000 1.290 153 L CA -0.136 54.604 54.840 -0.166 0.000 1.099 153 L CB -0.150 41.844 42.059 -0.108 0.000 1.437 153 L HN 0.424 nan 8.230 nan 0.000 0.493 154 Q N 1.773 121.344 119.800 -0.382 0.000 2.259 154 Q HA 0.311 4.651 4.340 -0.000 0.000 0.246 154 Q C -2.135 173.700 176.000 -0.275 0.000 0.920 154 Q CA -1.954 53.624 55.803 -0.375 0.000 0.895 154 Q CB 1.037 29.424 28.738 -0.585 0.000 1.220 154 Q HN 0.013 nan 8.270 nan 0.000 0.439 155 P HA -0.042 nan 4.420 nan 0.000 0.271 155 P C 0.368 177.774 177.300 0.175 0.000 1.218 155 P CA 0.114 63.230 63.100 0.026 0.000 0.780 155 P CB 0.786 32.505 31.700 0.031 0.000 0.901 156 G N 3.034 111.967 108.800 0.222 0.000 2.507 156 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.221 156 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.221 156 G C 1.622 176.694 174.900 0.287 0.000 1.119 156 G CA 0.621 45.902 45.100 0.302 0.000 0.751 156 G HN 0.444 nan 8.290 nan 0.000 0.574 157 R N 0.828 121.460 120.500 0.221 0.000 2.211 157 R HA -0.046 4.294 4.340 -0.000 0.000 0.240 157 R C 1.386 177.819 176.300 0.223 0.000 1.144 157 R CA 1.245 57.465 56.100 0.200 0.000 0.992 157 R CB -0.430 29.946 30.300 0.127 0.000 0.869 157 R HN 0.336 nan 8.270 nan 0.000 0.462 158 N N -0.535 118.331 118.700 0.276 0.000 2.322 158 N HA 0.097 4.837 4.740 -0.000 0.000 0.194 158 N C -0.614 175.073 175.510 0.296 0.000 1.126 158 N CA 0.073 53.295 53.050 0.286 0.000 0.845 158 N CB 0.173 38.820 38.487 0.267 0.000 0.976 158 N HN 0.158 nan 8.380 nan 0.000 0.475 159 L N 0.526 121.811 121.223 0.104 0.000 2.455 159 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 159 L C 1.257 177.977 176.870 -0.250 0.000 1.174 159 L CA -0.244 54.367 54.840 -0.382 0.000 0.869 159 L CB 0.977 42.583 42.059 -0.757 0.000 1.130 159 L HN -0.022 nan 8.230 nan 0.000 0.474 160 V N 2.730 122.508 119.914 -0.227 0.000 2.685 160 V HA 0.200 4.320 4.120 -0.000 0.000 0.244 160 V C 0.707 176.715 176.094 -0.143 0.000 1.054 160 V CA 1.120 63.382 62.300 -0.064 0.000 1.076 160 V CB 0.110 31.966 31.823 0.054 0.000 0.725 160 V HN 0.848 nan 8.190 nan 0.000 0.467 161 A N -0.881 121.757 122.820 -0.303 0.000 2.589 161 A HA 0.913 5.233 4.320 -0.000 0.000 0.296 161 A C -0.971 176.428 177.584 -0.309 0.000 1.062 161 A CA 0.150 52.053 52.037 -0.224 0.000 0.686 161 A CB 1.685 20.654 19.000 -0.051 0.000 1.282 161 A HN 0.770 nan 8.150 nan 0.000 0.404 162 A N -0.056 122.626 122.820 -0.231 0.000 2.612 162 A HA 1.032 5.352 4.320 -0.000 0.000 0.293 162 A C -0.076 177.247 177.584 -0.435 0.000 1.075 162 A CA 0.153 52.002 52.037 -0.313 0.000 0.680 162 A CB 1.096 19.863 19.000 -0.387 0.000 1.279 162 A HN 2.766 nan 8.150 nan 0.000 0.411 163 G N -1.001 107.166 108.800 -1.055 0.000 2.335 163 G HA2 0.705 4.665 3.960 -0.000 0.000 0.291 163 G HA3 0.705 4.665 3.960 -0.000 0.000 0.291 163 G C -1.472 172.799 174.900 -1.049 0.000 1.261 163 G CA 0.516 45.015 45.100 -1.002 0.000 0.871 163 G HN 2.332 nan 8.290 nan 0.000 0.491 164 Y N -2.687 117.268 120.300 -0.575 0.000 2.677 164 Y HA 0.830 5.380 4.550 -0.000 0.000 0.334 164 Y C -0.505 175.307 175.900 -0.146 0.000 1.196 164 Y CA -1.375 56.550 58.100 -0.292 0.000 1.059 164 Y CB 1.075 39.393 38.460 -0.236 0.000 1.315 164 Y HN 1.534 nan 8.280 nan 0.000 0.455 165 A N 2.242 125.098 122.820 0.060 0.000 2.318 165 A HA 0.709 5.029 4.320 -0.000 0.000 0.317 165 A C -1.978 175.359 177.584 -0.413 0.000 1.159 165 A CA -0.669 51.264 52.037 -0.172 0.000 0.799 165 A CB 1.135 20.037 19.000 -0.163 0.000 1.194 165 A HN 0.944 nan 8.150 nan 0.000 0.479 166 L N 2.993 124.002 121.223 -0.357 0.000 2.287 166 L HA 0.639 4.979 4.340 -0.000 0.000 0.287 166 L C -1.592 175.025 176.870 -0.422 0.000 1.022 166 L CA -0.299 54.308 54.840 -0.388 0.000 0.814 166 L CB 0.601 42.514 42.059 -0.243 0.000 1.217 166 L HN 0.564 nan 8.230 nan 0.000 0.420 167 Y N 5.425 125.735 120.300 0.016 0.000 2.880 167 Y HA 0.654 5.204 4.550 -0.000 0.000 0.329 167 Y C 0.884 176.781 175.900 -0.005 0.000 1.156 167 Y CA -0.293 57.817 58.100 0.016 0.000 1.348 167 Y CB 0.378 38.851 38.460 0.022 0.000 1.280 167 Y HN 0.721 nan 8.280 nan 0.000 0.516 168 G N 0.278 109.117 108.800 0.064 0.000 3.099 168 G HA2 0.184 4.144 3.960 -0.000 0.000 0.151 168 G HA3 0.184 4.144 3.960 -0.000 0.000 0.151 168 G C 1.004 175.930 174.900 0.043 0.000 1.265 168 G CA -0.083 45.037 45.100 0.034 0.000 0.981 168 G HN 0.376 nan 8.290 nan 0.000 0.601 169 S N -0.723 114.994 115.700 0.028 0.000 2.420 169 S HA 0.276 4.746 4.470 -0.000 0.000 0.237 169 S C 0.950 175.572 174.600 0.036 0.000 1.023 169 S CA 1.377 59.595 58.200 0.031 0.000 0.991 169 S CB -0.360 62.858 63.200 0.030 0.000 0.792 169 S HN 1.513 nan 8.310 nan 0.000 0.488 170 A N -0.206 122.637 122.820 0.038 0.000 2.566 170 A HA 0.693 5.013 4.320 -0.000 0.000 0.292 170 A C -0.527 177.093 177.584 0.060 0.000 1.112 170 A CA -0.712 51.353 52.037 0.046 0.000 0.707 170 A CB 1.082 20.105 19.000 0.039 0.000 1.302 170 A HN 0.139 nan 8.150 nan 0.000 0.409 171 T N 2.296 116.906 114.554 0.094 0.000 2.799 171 T HA 0.597 4.947 4.350 -0.000 0.000 0.286 171 T C -0.345 174.432 174.700 0.128 0.000 0.973 171 T CA 0.013 62.199 62.100 0.143 0.000 1.035 171 T CB 0.343 69.369 68.868 0.264 0.000 0.932 171 T HN 0.495 nan 8.240 nan 0.000 0.469 172 M N 3.338 122.962 119.600 0.040 0.000 2.457 172 M HA 0.485 4.965 4.480 -0.000 0.000 0.300 172 M C -1.381 174.889 176.300 -0.051 0.000 1.141 172 M CA -0.770 54.545 55.300 0.024 0.000 0.901 172 M CB 2.537 35.064 32.600 -0.121 0.000 1.687 172 M HN 0.481 nan 8.290 nan 0.000 0.449 173 L N 3.570 124.755 121.223 -0.063 0.000 2.319 173 L HA 0.608 4.948 4.340 -0.000 0.000 0.281 173 L C -1.438 175.319 176.870 -0.187 0.000 1.005 173 L CA -0.563 54.131 54.840 -0.243 0.000 0.828 173 L CB 1.351 43.039 42.059 -0.619 0.000 1.227 173 L HN 0.440 nan 8.230 nan 0.000 0.415 174 V N 6.067 125.729 119.914 -0.419 0.000 2.370 174 V HA 0.405 4.525 4.120 -0.000 0.000 0.283 174 V C -0.348 175.530 176.094 -0.361 0.000 1.023 174 V CA -0.495 61.535 62.300 -0.451 0.000 0.857 174 V CB 1.598 32.864 31.823 -0.928 0.000 0.985 174 V HN 0.569 nan 8.190 nan 0.000 0.443 175 L N 5.328 126.486 121.223 -0.109 0.000 2.341 175 L HA 0.938 5.278 4.340 -0.000 0.000 0.278 175 L C -0.053 176.837 176.870 0.034 0.000 1.005 175 L CA -0.170 54.660 54.840 -0.017 0.000 0.818 175 L CB 1.612 43.675 42.059 0.007 0.000 1.259 175 L HN 0.698 nan 8.230 nan 0.000 0.418 176 A N 6.399 129.266 122.820 0.078 0.000 2.343 176 A HA 0.902 5.222 4.320 -0.000 0.000 0.316 176 A C -0.769 177.007 177.584 0.321 0.000 1.104 176 A CA -0.582 51.568 52.037 0.188 0.000 0.768 176 A CB 1.094 20.233 19.000 0.232 0.000 1.213 176 A HN 0.793 nan 8.150 nan 0.000 0.456 177 M N 1.424 121.201 119.600 0.295 0.000 2.846 177 M HA 0.291 4.771 4.480 -0.000 0.000 0.282 177 M C 1.169 177.624 176.300 0.259 0.000 1.266 177 M CA -0.698 54.780 55.300 0.296 0.000 0.766 177 M CB 1.568 34.286 32.600 0.196 0.000 1.739 177 M HN 0.462 nan 8.290 nan 0.000 0.442 178 V N 1.505 121.551 119.914 0.220 0.000 2.370 178 V HA -0.263 3.857 4.120 -0.000 0.000 0.252 178 V C 1.295 177.435 176.094 0.078 0.000 1.068 178 V CA 2.310 64.696 62.300 0.143 0.000 1.061 178 V CB -0.474 31.420 31.823 0.118 0.000 0.656 178 V HN 0.727 nan 8.190 nan 0.000 0.455 179 N N 0.250 119.004 118.700 0.089 0.000 2.336 179 N HA 0.305 5.045 4.740 -0.000 0.000 0.189 179 N C 0.464 176.016 175.510 0.070 0.000 1.113 179 N CA 0.969 54.060 53.050 0.069 0.000 0.858 179 N CB 0.930 39.459 38.487 0.070 0.000 0.970 179 N HN 0.698 nan 8.380 nan 0.000 0.471 180 G N -0.777 108.067 108.800 0.073 0.000 2.369 180 G HA2 0.057 4.017 3.960 -0.000 0.000 0.307 180 G HA3 0.057 4.017 3.960 -0.000 0.000 0.307 180 G C -1.797 173.145 174.900 0.069 0.000 1.327 180 G CA -0.840 44.293 45.100 0.054 0.000 0.963 180 G HN -0.085 nan 8.290 nan 0.000 0.590 181 V N 0.717 120.649 119.914 0.030 0.000 2.459 181 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 181 V C -0.077 175.999 176.094 -0.030 0.000 1.029 181 V CA -0.812 61.494 62.300 0.010 0.000 0.874 181 V CB 1.606 33.422 31.823 -0.011 0.000 0.985 181 V HN 0.736 nan 8.190 nan 0.000 0.438 182 N N 1.995 120.658 118.700 -0.062 0.000 2.225 182 N HA 0.633 5.373 4.740 -0.000 0.000 0.298 182 N C -1.373 173.998 175.510 -0.232 0.000 1.076 182 N CA -0.461 52.450 53.050 -0.231 0.000 0.792 182 N CB 1.902 40.128 38.487 -0.434 0.000 1.498 182 N HN 0.622 nan 8.380 nan 0.000 0.474 183 C N 1.792 120.870 119.300 -0.369 0.000 2.351 183 C HA 0.590 5.050 4.460 -0.000 0.000 0.326 183 C C -1.014 173.733 174.990 -0.406 0.000 1.272 183 C CA -0.771 58.120 59.018 -0.211 0.000 1.650 183 C CB -1.123 26.575 27.740 -0.070 0.000 2.257 183 C HN 0.580 nan 8.230 nan 0.000 0.505 184 F N 2.851 122.733 119.950 -0.113 0.000 2.493 184 F HA 0.562 5.089 4.527 -0.000 0.000 0.329 184 F C 0.171 176.032 175.800 0.101 0.000 1.126 184 F CA -0.880 57.108 58.000 -0.021 0.000 0.937 184 F CB 1.167 40.143 39.000 -0.040 0.000 1.146 184 F HN 0.455 nan 8.300 nan 0.000 0.442 185 M N 4.664 124.416 119.600 0.254 0.000 2.209 185 M HA 0.491 4.971 4.480 -0.000 0.000 0.355 185 M C -1.181 175.245 176.300 0.211 0.000 1.171 185 M CA -1.159 54.268 55.300 0.212 0.000 1.069 185 M CB 1.168 33.827 32.600 0.098 0.000 1.622 185 M HN 0.651 nan 8.290 nan 0.000 0.459 186 L N 5.297 126.616 121.223 0.160 0.000 2.410 186 L HA 0.237 4.577 4.340 -0.000 0.000 0.273 186 L C -0.636 176.162 176.870 -0.121 0.000 1.144 186 L CA 0.589 55.320 54.840 -0.182 0.000 0.863 186 L CB 0.438 42.311 42.059 -0.311 0.000 1.140 186 L HN 0.617 nan 8.230 nan 0.000 0.463 187 D N 7.423 127.731 120.400 -0.153 0.000 2.428 187 D HA 0.263 4.903 4.640 -0.000 0.000 0.221 187 D C -1.830 174.398 176.300 -0.120 0.000 1.123 187 D CA -2.037 51.910 54.000 -0.090 0.000 0.869 187 D CB 1.626 42.390 40.800 -0.061 0.000 1.032 187 D HN 0.426 nan 8.370 nan 0.000 0.506 188 P HA -0.093 nan 4.420 nan 0.000 0.225 188 P C 1.011 178.268 177.300 -0.072 0.000 1.148 188 P CA 0.485 63.532 63.100 -0.089 0.000 0.779 188 P CB 0.359 32.024 31.700 -0.058 0.000 0.780 189 A N 0.993 123.779 122.820 -0.057 0.000 1.898 189 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 189 A C 2.110 179.665 177.584 -0.048 0.000 1.181 189 A CA 1.598 53.609 52.037 -0.044 0.000 0.620 189 A CB -1.204 17.777 19.000 -0.032 0.000 0.819 189 A HN 0.377 nan 8.150 nan 0.000 0.442 190 I N -4.984 115.551 120.570 -0.058 0.000 4.082 190 I HA 0.490 4.660 4.170 -0.000 0.000 0.337 190 I C 1.014 177.084 176.117 -0.079 0.000 1.352 190 I CA 0.325 61.592 61.300 -0.055 0.000 1.097 190 I CB -0.072 37.904 38.000 -0.040 0.000 1.048 190 I HN 0.314 nan 8.210 nan 0.000 0.393 191 G N 2.201 110.929 108.800 -0.119 0.000 2.350 191 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.298 191 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.298 191 G C -0.387 174.393 174.900 -0.199 0.000 1.037 191 G CA 0.673 45.671 45.100 -0.170 0.000 1.074 191 G HN 0.660 nan 8.290 nan 0.000 0.511 192 E N -1.054 119.002 120.200 -0.239 0.000 2.308 192 E HA 0.686 5.036 4.350 -0.000 0.000 0.275 192 E C -0.582 175.886 176.600 -0.219 0.000 0.890 192 E CA -0.926 55.374 56.400 -0.167 0.000 0.754 192 E CB 0.809 30.483 29.700 -0.043 0.000 1.207 192 E HN 0.101 nan 8.360 nan 0.000 0.426 193 F N 4.122 124.093 119.950 0.035 0.000 2.411 193 F HA 0.362 4.889 4.527 -0.000 0.000 0.355 193 F C 0.071 175.968 175.800 0.162 0.000 1.117 193 F CA -0.624 57.425 58.000 0.081 0.000 1.139 193 F CB 0.592 39.612 39.000 0.033 0.000 1.120 193 F HN 0.265 nan 8.300 nan 0.000 0.493 194 I N 5.006 125.751 120.570 0.292 0.000 2.359 194 I HA 0.167 4.337 4.170 -0.000 0.000 0.294 194 I C -0.173 176.035 176.117 0.152 0.000 0.987 194 I CA -1.053 60.370 61.300 0.206 0.000 1.225 194 I CB 1.197 39.255 38.000 0.095 0.000 1.366 194 I HN 0.357 nan 8.210 nan 0.000 0.466 195 L N 8.445 129.699 121.223 0.051 0.000 2.477 195 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 195 L C 0.773 177.512 176.870 -0.219 0.000 1.157 195 L CA 0.638 55.255 54.840 -0.372 0.000 0.889 195 L CB 0.609 42.437 42.059 -0.386 0.000 1.158 195 L HN 0.535 nan 8.230 nan 0.000 0.473 196 V N -0.169 119.597 119.914 -0.247 0.000 3.451 196 V HA 0.511 4.631 4.120 -0.000 0.000 0.288 196 V C -0.097 175.922 176.094 -0.125 0.000 1.502 196 V CA 0.033 62.259 62.300 -0.124 0.000 1.026 196 V CB 0.505 32.298 31.823 -0.051 0.000 0.840 196 V HN 0.741 nan 8.190 nan 0.000 0.437 197 D N 1.095 121.374 120.400 -0.202 0.000 2.616 197 D HA 0.487 5.127 4.640 -0.000 0.000 0.238 197 D C -0.840 175.334 176.300 -0.210 0.000 1.354 197 D CA -0.122 53.790 54.000 -0.147 0.000 0.970 197 D CB 2.477 43.222 40.800 -0.091 0.000 1.369 197 D HN 0.261 nan 8.370 nan 0.000 0.585 198 R N 2.238 122.651 120.500 -0.145 0.000 2.368 198 R HA 0.408 4.748 4.340 -0.000 0.000 0.302 198 R C -0.602 175.661 176.300 -0.062 0.000 1.002 198 R CA -0.194 55.833 56.100 -0.123 0.000 0.929 198 R CB 0.537 30.797 30.300 -0.066 0.000 1.073 198 R HN 0.420 nan 8.270 nan 0.000 0.464 199 D N 1.917 122.295 120.400 -0.038 0.000 2.810 199 D HA -0.163 4.477 4.640 -0.000 0.000 0.224 199 D C -0.799 175.490 176.300 -0.018 0.000 1.222 199 D CA 0.710 54.707 54.000 -0.005 0.000 0.698 199 D CB -0.299 40.512 40.800 0.019 0.000 0.961 199 D HN 0.268 nan 8.370 nan 0.000 0.403 200 V N 1.800 121.695 119.914 -0.032 0.000 2.763 200 V HA 0.063 4.183 4.120 -0.000 0.000 0.306 200 V C 0.848 176.933 176.094 -0.016 0.000 1.059 200 V CA 0.507 62.791 62.300 -0.027 0.000 1.138 200 V CB 1.183 32.988 31.823 -0.031 0.000 0.940 200 V HN 0.169 nan 8.190 nan 0.000 0.489 201 K N 4.512 124.905 120.400 -0.011 0.000 2.541 201 K HA 0.484 4.804 4.320 -0.000 0.000 0.250 201 K C -0.602 175.997 176.600 -0.001 0.000 0.950 201 K CA -0.615 55.669 56.287 -0.006 0.000 0.805 201 K CB 2.602 35.100 32.500 -0.004 0.000 1.166 201 K HN 0.647 nan 8.250 nan 0.000 0.430 202 I N 2.960 123.532 120.570 0.003 0.000 2.696 202 I HA 0.011 4.181 4.170 -0.000 0.000 0.284 202 I C 0.722 176.850 176.117 0.019 0.000 1.129 202 I CA -0.098 61.209 61.300 0.013 0.000 1.410 202 I CB 0.605 38.617 38.000 0.020 0.000 1.399 202 I HN 0.501 nan 8.210 nan 0.000 0.579 203 K N 6.867 127.282 120.400 0.025 0.000 2.319 203 K HA 0.133 4.453 4.320 -0.000 0.000 0.265 203 K C 0.342 176.961 176.600 0.033 0.000 1.000 203 K CA -0.693 55.608 56.287 0.023 0.000 0.943 203 K CB 0.614 33.126 32.500 0.019 0.000 0.950 203 K HN 0.434 nan 8.250 nan 0.000 0.485 204 K N 0.965 121.383 120.400 0.029 0.000 2.097 204 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 204 K C 0.398 177.033 176.600 0.057 0.000 1.049 204 K CA 1.444 57.753 56.287 0.038 0.000 0.933 204 K CB -0.215 32.303 32.500 0.031 0.000 0.717 204 K HN 0.671 nan 8.250 nan 0.000 0.442 205 K N -0.200 120.235 120.400 0.057 0.000 2.468 205 K HA 0.410 4.730 4.320 -0.000 0.000 0.252 205 K C -0.511 176.124 176.600 0.059 0.000 0.932 205 K CA -0.456 55.883 56.287 0.086 0.000 0.794 205 K CB 2.058 34.609 32.500 0.086 0.000 1.241 205 K HN 0.068 nan 8.250 nan 0.000 0.428 206 G N -0.071 108.783 108.800 0.090 0.000 2.938 206 G HA2 0.390 4.350 3.960 -0.000 0.000 0.258 206 G HA3 0.390 4.350 3.960 -0.000 0.000 0.258 206 G C -0.302 174.426 174.900 -0.287 0.000 1.356 206 G CA -0.544 44.556 45.100 0.001 0.000 1.052 206 G HN 0.592 nan 8.290 nan 0.000 0.550 207 S N -1.435 114.013 115.700 -0.421 0.000 3.082 207 S HA 0.460 4.930 4.470 -0.000 0.000 0.253 207 S C -0.195 174.141 174.600 -0.440 0.000 0.961 207 S CA -0.311 57.311 58.200 -0.964 0.000 1.129 207 S CB -0.330 62.560 63.200 -0.517 0.000 1.083 207 S HN 0.382 nan 8.310 nan 0.000 0.605 208 I N 2.479 123.058 120.570 0.015 0.000 2.569 208 I HA 0.502 4.672 4.170 -0.000 0.000 0.290 208 I C -1.380 175.004 176.117 0.444 0.000 1.088 208 I CA -1.207 60.234 61.300 0.235 0.000 1.047 208 I CB 2.246 40.323 38.000 0.128 0.000 1.237 208 I HN 0.400 nan 8.210 nan 0.000 0.421 209 Y N 3.382 123.860 120.300 0.296 0.000 2.429 209 Y HA 0.778 5.328 4.550 -0.000 0.000 0.342 209 Y C -0.492 175.527 175.900 0.198 0.000 1.004 209 Y CA -1.385 56.862 58.100 0.246 0.000 1.075 209 Y CB 1.746 40.302 38.460 0.159 0.000 1.214 209 Y HN 0.392 nan 8.280 nan 0.000 0.455 210 S N 5.617 121.451 115.700 0.224 0.000 2.707 210 S HA 0.767 5.237 4.470 -0.000 0.000 0.312 210 S C -1.323 173.372 174.600 0.159 0.000 1.116 210 S CA -0.516 57.823 58.200 0.232 0.000 1.078 210 S CB 0.012 63.498 63.200 0.478 0.000 0.997 210 S HN 0.846 nan 8.310 nan 0.000 0.477 211 I N 3.880 124.415 120.570 -0.058 0.000 2.882 211 I HA 0.397 4.567 4.170 -0.000 0.000 0.298 211 I C -1.498 174.084 176.117 -0.892 0.000 1.462 211 I CA -0.701 60.351 61.300 -0.413 0.000 1.000 211 I CB 1.849 39.725 38.000 -0.208 0.000 1.340 211 I HN 0.574 nan 8.210 nan 0.000 0.462 212 N N 4.945 122.967 118.700 -1.131 0.000 2.482 212 N HA 0.144 4.884 4.740 -0.000 0.000 0.242 212 N C 0.276 175.623 175.510 -0.271 0.000 1.100 212 N CA 0.250 52.755 53.050 -0.908 0.000 0.946 212 N CB 0.658 38.718 38.487 -0.710 0.000 1.227 212 N HN 0.597 nan 8.380 nan 0.000 0.508 213 E N 1.575 121.682 120.200 -0.155 0.000 2.516 213 E HA -0.040 4.310 4.350 -0.000 0.000 0.199 213 E C 1.352 177.861 176.600 -0.152 0.000 1.069 213 E CA 0.161 56.583 56.400 0.037 0.000 0.876 213 E CB 0.162 29.913 29.700 0.085 0.000 0.843 213 E HN 0.698 nan 8.360 nan 0.000 0.530 214 G N 0.049 108.661 108.800 -0.314 0.000 2.625 214 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 214 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 214 G C 0.854 175.512 174.900 -0.403 0.000 1.132 214 G CA 0.245 45.131 45.100 -0.358 0.000 0.782 214 G HN 0.354 nan 8.290 nan 0.000 0.538 215 Y N -0.077 119.973 120.300 -0.416 0.000 2.524 215 Y HA 0.385 4.935 4.550 -0.000 0.000 0.266 215 Y C 2.546 177.648 175.900 -1.330 0.000 1.180 215 Y CA -0.409 57.279 58.100 -0.686 0.000 1.244 215 Y CB 0.479 38.593 38.460 -0.577 0.000 1.125 215 Y HN 0.214 nan 8.280 nan 0.000 0.524 216 A N 1.280 123.560 122.820 -0.900 0.000 1.915 216 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 216 A C 2.159 179.515 177.584 -0.380 0.000 1.198 216 A CA 2.214 53.867 52.037 -0.640 0.000 0.647 216 A CB -0.491 18.424 19.000 -0.143 0.000 0.825 216 A HN 0.468 nan 8.150 nan 0.000 0.456 217 K N -0.323 119.925 120.400 -0.254 0.000 2.442 217 K HA -0.140 4.179 4.320 -0.000 0.000 0.198 217 K C 1.128 177.656 176.600 -0.121 0.000 1.044 217 K CA 1.595 57.804 56.287 -0.131 0.000 0.948 217 K CB -0.099 32.349 32.500 -0.086 0.000 0.762 217 K HN 0.681 nan 8.250 nan 0.000 0.472 218 E N -0.632 119.437 120.200 -0.217 0.000 2.526 218 E HA 0.080 4.430 4.350 -0.000 0.000 0.208 218 E C -0.568 176.033 176.600 0.001 0.000 0.997 218 E CA -0.493 55.836 56.400 -0.119 0.000 0.961 218 E CB 0.313 29.930 29.700 -0.139 0.000 1.030 218 E HN 0.034 nan 8.360 nan 0.000 0.483 219 F N 2.803 122.756 119.950 0.005 0.000 2.450 219 F HA 0.068 4.595 4.527 -0.000 0.000 0.339 219 F C 1.074 176.861 175.800 -0.022 0.000 1.146 219 F CA -1.676 56.318 58.000 -0.011 0.000 1.267 219 F CB 0.114 39.102 39.000 -0.020 0.000 1.178 219 F HN -0.042 nan 8.300 nan 0.000 0.585 220 D N 2.035 122.544 120.400 0.182 0.000 2.358 220 D HA 0.207 4.846 4.640 -0.000 0.000 0.244 220 D C -2.188 174.090 176.300 -0.037 0.000 1.163 220 D CA -1.810 52.229 54.000 0.064 0.000 0.945 220 D CB -0.009 40.837 40.800 0.077 0.000 1.152 220 D HN 0.121 nan 8.370 nan 0.000 0.451 221 P HA -0.207 nan 4.420 nan 0.000 0.216 221 P C 1.244 178.280 177.300 -0.439 0.000 1.154 221 P CA 2.675 65.664 63.100 -0.186 0.000 0.865 221 P CB -0.071 31.573 31.700 -0.094 0.000 0.789 222 A N -0.804 121.575 122.820 -0.734 0.000 1.877 222 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 222 A C 2.243 179.499 177.584 -0.547 0.000 1.186 222 A CA 1.610 53.128 52.037 -0.865 0.000 0.620 222 A CB -1.601 16.548 19.000 -1.419 0.000 0.822 222 A HN 0.113 nan 8.150 nan 0.000 0.443 223 I N -0.460 119.825 120.570 -0.474 0.000 2.315 223 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 223 I C 2.464 178.454 176.117 -0.212 0.000 1.117 223 I CA 1.636 62.730 61.300 -0.343 0.000 1.404 223 I CB -0.566 37.172 38.000 -0.435 0.000 1.071 223 I HN 0.269 nan 8.210 nan 0.000 0.419 224 T N -0.154 114.324 114.554 -0.126 0.000 2.788 224 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 224 T C 1.814 176.480 174.700 -0.055 0.000 1.044 224 T CA 1.384 63.474 62.100 -0.017 0.000 1.139 224 T CB -0.187 68.702 68.868 0.035 0.000 0.867 224 T HN 0.414 nan 8.240 nan 0.000 0.454 225 E N -0.359 119.789 120.200 -0.087 0.000 2.107 225 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 225 E C 1.985 178.539 176.600 -0.077 0.000 0.982 225 E CA 0.685 57.049 56.400 -0.061 0.000 0.809 225 E CB -0.143 29.540 29.700 -0.028 0.000 0.756 225 E HN 0.574 nan 8.360 nan 0.000 0.459 226 Y N 1.268 121.431 120.300 -0.229 0.000 2.181 226 Y HA -0.180 4.370 4.550 -0.000 0.000 0.288 226 Y C 1.928 177.644 175.900 -0.306 0.000 1.146 226 Y CA 1.634 59.578 58.100 -0.260 0.000 1.164 226 Y CB -0.177 38.108 38.460 -0.293 0.000 0.982 226 Y HN 0.027 nan 8.280 nan 0.000 0.515 227 I N -0.224 120.150 120.570 -0.326 0.000 2.286 227 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 227 I C 2.388 178.278 176.117 -0.378 0.000 1.115 227 I CA 1.180 62.202 61.300 -0.463 0.000 1.392 227 I CB -0.472 37.400 38.000 -0.215 0.000 1.065 227 I HN 0.255 nan 8.210 nan 0.000 0.418 228 Q N 0.843 120.532 119.800 -0.185 0.000 2.124 228 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 228 Q C 2.320 178.278 176.000 -0.070 0.000 0.977 228 Q CA 1.561 57.343 55.803 -0.034 0.000 0.850 228 Q CB -0.235 28.493 28.738 -0.016 0.000 0.901 228 Q HN 0.488 nan 8.270 nan 0.000 0.429 229 R N 0.093 120.456 120.500 -0.229 0.000 2.096 229 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 229 R C 2.082 178.161 176.300 -0.370 0.000 1.127 229 R CA 0.844 56.792 56.100 -0.253 0.000 0.968 229 R CB 0.012 30.130 30.300 -0.302 0.000 0.861 229 R HN 0.043 nan 8.270 nan 0.000 0.440 230 K N 0.953 120.973 120.400 -0.633 0.000 2.148 230 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 230 K C 1.781 178.164 176.600 -0.362 0.000 1.050 230 K CA 1.377 57.257 56.287 -0.678 0.000 0.942 230 K CB 0.020 31.838 32.500 -1.137 0.000 0.724 230 K HN 0.250 nan 8.250 nan 0.000 0.446 231 K N -0.875 119.325 120.400 -0.334 0.000 2.202 231 K HA 0.090 4.410 4.320 -0.000 0.000 0.201 231 K C 0.228 176.451 176.600 -0.629 0.000 1.051 231 K CA 0.474 56.527 56.287 -0.390 0.000 0.977 231 K CB 0.274 32.571 32.500 -0.338 0.000 0.792 231 K HN -0.042 nan 8.250 nan 0.000 0.469 232 F N 1.666 121.549 119.950 -0.111 0.000 2.531 232 F HA 0.298 4.824 4.527 -0.000 0.000 0.333 232 F C -2.561 173.187 175.800 -0.087 0.000 1.292 232 F CA -2.707 55.248 58.000 -0.077 0.000 1.184 232 F CB 0.939 39.898 39.000 -0.067 0.000 1.426 232 F HN -0.292 nan 8.300 nan 0.000 0.559 233 P HA 0.051 nan 4.420 nan 0.000 0.261 233 P C -1.966 175.349 177.300 0.025 0.000 1.203 233 P CA -0.765 62.329 63.100 -0.010 0.000 0.767 233 P CB 0.614 32.308 31.700 -0.010 0.000 0.785 234 P HA -0.198 nan 4.420 nan 0.000 0.216 234 P C 0.848 178.158 177.300 0.017 0.000 1.150 234 P CA 1.510 64.620 63.100 0.017 0.000 0.843 234 P CB -0.129 31.573 31.700 0.003 0.000 0.787 235 D N -1.922 118.486 120.400 0.014 0.000 2.324 235 D HA -0.070 4.570 4.640 -0.000 0.000 0.235 235 D C 0.032 176.343 176.300 0.019 0.000 1.095 235 D CA -0.045 53.964 54.000 0.016 0.000 0.871 235 D CB -1.294 39.517 40.800 0.017 0.000 0.906 235 D HN 0.007 nan 8.370 nan 0.000 0.522 236 N N 0.186 118.899 118.700 0.022 0.000 2.714 236 N HA -0.188 4.552 4.740 -0.000 0.000 0.250 236 N C -0.107 175.414 175.510 0.019 0.000 1.117 236 N CA 1.089 54.152 53.050 0.023 0.000 0.719 236 N CB -1.920 36.580 38.487 0.022 0.000 1.081 236 N HN 0.598 nan 8.380 nan 0.000 0.557 237 S N -0.846 114.868 115.700 0.023 0.000 2.625 237 S HA 0.651 5.121 4.470 -0.000 0.000 0.262 237 S C 0.743 175.360 174.600 0.027 0.000 1.223 237 S CA -0.255 57.962 58.200 0.029 0.000 0.993 237 S CB 1.263 64.492 63.200 0.049 0.000 1.051 237 S HN 0.445 nan 8.310 nan 0.000 0.562 238 A N 1.400 124.239 122.820 0.031 0.000 2.450 238 A HA 0.567 4.887 4.320 -0.000 0.000 0.255 238 A C -2.383 175.240 177.584 0.065 0.000 1.096 238 A CA -1.363 50.688 52.037 0.024 0.000 0.778 238 A CB -1.006 17.996 19.000 0.003 0.000 1.031 238 A HN 0.641 nan 8.150 nan 0.000 0.494 239 P HA 0.193 nan 4.420 nan 0.000 0.271 239 P C -0.586 176.829 177.300 0.191 0.000 1.218 239 P CA 0.094 63.231 63.100 0.061 0.000 0.780 239 P CB 0.204 31.871 31.700 -0.055 0.000 0.901 240 Y N 0.691 120.993 120.300 0.004 0.000 2.385 240 Y HA 0.373 4.922 4.550 -0.000 0.000 0.346 240 Y C 1.653 177.644 175.900 0.153 0.000 1.270 240 Y CA 0.213 58.374 58.100 0.102 0.000 1.472 240 Y CB -0.217 38.358 38.460 0.192 0.000 1.354 240 Y HN 0.372 nan 8.280 nan 0.000 0.611 241 G N -0.215 108.720 108.800 0.225 0.000 2.451 241 G HA2 0.581 4.541 3.960 -0.000 0.000 0.303 241 G HA3 0.581 4.541 3.960 -0.000 0.000 0.303 241 G C -1.354 173.543 174.900 -0.005 0.000 1.166 241 G CA -0.392 44.768 45.100 0.100 0.000 0.884 241 G HN 0.776 nan 8.290 nan 0.000 0.514 242 A N 1.426 124.144 122.820 -0.171 0.000 2.342 242 A HA 0.899 5.219 4.320 -0.000 0.000 0.323 242 A C -0.184 177.274 177.584 -0.210 0.000 1.125 242 A CA -0.756 50.977 52.037 -0.507 0.000 0.785 242 A CB 1.338 19.978 19.000 -0.599 0.000 1.221 242 A HN 0.527 nan 8.150 nan 0.000 0.463 243 R N 0.770 121.175 120.500 -0.157 0.000 2.548 243 R HA 0.379 4.719 4.340 -0.000 0.000 0.280 243 R C -2.373 174.009 176.300 0.137 0.000 1.061 243 R CA -0.422 55.679 56.100 0.002 0.000 0.915 243 R CB 1.661 31.974 30.300 0.022 0.000 1.210 243 R HN 0.787 nan 8.270 nan 0.000 0.442 244 Y N 2.317 122.610 120.300 -0.012 0.000 2.379 244 Y HA 0.145 4.695 4.550 -0.000 0.000 0.342 244 Y C 0.488 176.413 175.900 0.041 0.000 1.126 244 Y CA -0.408 57.719 58.100 0.045 0.000 1.310 244 Y CB 0.871 39.351 38.460 0.034 0.000 1.115 244 Y HN 0.339 nan 8.280 nan 0.000 0.505 245 V N 3.183 122.989 119.914 -0.181 0.000 2.427 245 V HA -0.032 4.088 4.120 -0.000 0.000 0.248 245 V C 1.798 177.735 176.094 -0.261 0.000 1.051 245 V CA 2.269 64.466 62.300 -0.170 0.000 1.048 245 V CB -0.845 30.887 31.823 -0.152 0.000 0.666 245 V HN 1.216 nan 8.190 nan 0.000 0.456 246 G N -0.093 108.362 108.800 -0.574 0.000 2.176 246 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.232 246 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.232 246 G C 0.377 175.154 174.900 -0.203 0.000 0.986 246 G CA 0.294 45.126 45.100 -0.446 0.000 0.643 246 G HN 0.783 nan 8.290 nan 0.000 0.522 247 S N 0.030 115.601 115.700 -0.214 0.000 2.640 247 S HA 0.623 5.092 4.470 -0.000 0.000 0.320 247 S C 1.425 175.904 174.600 -0.202 0.000 1.097 247 S CA 0.385 58.505 58.200 -0.134 0.000 1.092 247 S CB 0.915 64.050 63.200 -0.107 0.000 0.988 247 S HN 0.367 nan 8.310 nan 0.000 0.470 248 M N 4.863 124.372 119.600 -0.153 0.000 2.089 248 M HA -0.150 4.330 4.480 -0.000 0.000 0.257 248 M C 1.973 178.010 176.300 -0.437 0.000 1.071 248 M CA 2.879 58.004 55.300 -0.292 0.000 1.096 248 M CB -0.512 32.017 32.600 -0.117 0.000 1.330 248 M HN 0.809 nan 8.290 nan 0.000 0.403 249 V N -1.354 118.352 119.914 -0.346 0.000 2.287 249 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 249 V C 2.329 178.163 176.094 -0.433 0.000 1.053 249 V CA 1.953 63.963 62.300 -0.483 0.000 1.027 249 V CB -2.158 29.445 31.823 -0.368 0.000 0.646 249 V HN 0.519 nan 8.190 nan 0.000 0.447 250 A N 0.499 123.144 122.820 -0.292 0.000 1.877 250 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 250 A C 2.041 179.478 177.584 -0.245 0.000 1.186 250 A CA 1.977 53.886 52.037 -0.212 0.000 0.620 250 A CB -0.898 18.008 19.000 -0.156 0.000 0.822 250 A HN 0.625 nan 8.150 nan 0.000 0.443 251 D N -0.259 119.935 120.400 -0.344 0.000 2.117 251 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 251 D C 2.099 178.141 176.300 -0.429 0.000 0.987 251 D CA 1.525 55.304 54.000 -0.369 0.000 0.829 251 D CB -0.275 40.243 40.800 -0.471 0.000 0.961 251 D HN 0.238 nan 8.370 nan 0.000 0.460 252 V N 0.689 120.255 119.914 -0.579 0.000 2.358 252 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 252 V C 2.332 178.275 176.094 -0.251 0.000 1.047 252 V CA 1.558 63.599 62.300 -0.433 0.000 1.035 252 V CB -0.582 30.954 31.823 -0.479 0.000 0.658 252 V HN 0.203 nan 8.190 nan 0.000 0.452 253 H N 0.555 119.418 119.070 -0.345 0.000 2.387 253 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 253 H C 2.451 177.675 175.328 -0.172 0.000 1.090 253 H CA 2.083 58.032 56.048 -0.165 0.000 1.332 253 H CB -0.087 29.599 29.762 -0.127 0.000 1.386 253 H HN 0.186 nan 8.280 nan 0.000 0.516 254 R N -0.374 119.947 120.500 -0.298 0.000 2.092 254 R HA -0.099 4.241 4.340 -0.000 0.000 0.231 254 R C 1.702 177.817 176.300 -0.309 0.000 1.119 254 R CA 1.764 57.601 56.100 -0.439 0.000 0.970 254 R CB -0.336 29.758 30.300 -0.343 0.000 0.864 254 R HN 0.384 nan 8.270 nan 0.000 0.440 255 T N 2.134 116.590 114.554 -0.165 0.000 2.746 255 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 255 T C 1.727 176.398 174.700 -0.048 0.000 1.039 255 T CA 1.263 63.339 62.100 -0.040 0.000 1.142 255 T CB -0.253 68.627 68.868 0.020 0.000 0.866 255 T HN 0.169 nan 8.240 nan 0.000 0.444 256 L N 1.219 122.375 121.223 -0.112 0.000 2.046 256 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 256 L C 2.308 179.115 176.870 -0.105 0.000 1.077 256 L CA 1.594 56.381 54.840 -0.090 0.000 0.747 256 L CB -0.561 41.450 42.059 -0.080 0.000 0.896 256 L HN 0.086 nan 8.230 nan 0.000 0.432 257 V N -1.653 118.135 119.914 -0.210 0.000 2.535 257 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 257 V C 1.876 178.090 176.094 0.200 0.000 1.045 257 V CA 1.528 63.774 62.300 -0.090 0.000 1.058 257 V CB -0.559 31.121 31.823 -0.239 0.000 0.689 257 V HN 0.477 nan 8.190 nan 0.000 0.461 258 Y N -0.033 120.217 120.300 -0.083 0.000 2.458 258 Y HA 0.478 5.028 4.550 -0.000 0.000 0.254 258 Y C 1.516 177.396 175.900 -0.032 0.000 1.120 258 Y CA 0.004 58.074 58.100 -0.051 0.000 1.282 258 Y CB 0.754 39.188 38.460 -0.043 0.000 1.109 258 Y HN 0.406 nan 8.280 nan 0.000 0.526 259 G N 0.663 109.539 108.800 0.128 0.000 2.829 259 G HA2 0.163 4.123 3.960 -0.000 0.000 0.628 259 G HA3 0.163 4.123 3.960 -0.000 0.000 0.628 259 G C 0.012 174.985 174.900 0.122 0.000 1.412 259 G CA -0.476 44.681 45.100 0.095 0.000 0.864 259 G HN 0.962 nan 8.290 nan 0.000 0.544 260 G N -1.127 107.760 108.800 0.145 0.000 2.297 260 G HA2 0.454 4.414 3.960 -0.000 0.000 0.209 260 G HA3 0.454 4.414 3.960 -0.000 0.000 0.209 260 G C -0.590 174.453 174.900 0.239 0.000 1.267 260 G CA 0.134 45.367 45.100 0.223 0.000 1.127 260 G HN 2.242 nan 8.290 nan 0.000 0.498 261 I N -0.651 120.096 120.570 0.294 0.000 2.802 261 I HA 0.779 4.949 4.170 -0.000 0.000 0.298 261 I C -1.605 174.703 176.117 0.318 0.000 1.176 261 I CA -1.285 60.174 61.300 0.266 0.000 1.025 261 I CB 1.972 40.112 38.000 0.234 0.000 1.243 261 I HN 0.799 nan 8.210 nan 0.000 0.424 262 F N 7.875 127.900 119.950 0.125 0.000 2.507 262 F HA 0.720 5.247 4.527 -0.000 0.000 0.325 262 F C -1.462 174.413 175.800 0.126 0.000 1.116 262 F CA -0.699 57.382 58.000 0.135 0.000 0.930 262 F CB 1.658 40.722 39.000 0.106 0.000 1.146 262 F HN 0.254 nan 8.300 nan 0.000 0.447 263 M N 6.802 126.001 119.600 -0.667 0.000 2.327 263 M HA 0.329 4.808 4.480 -0.000 0.000 0.298 263 M C -1.918 174.029 176.300 -0.588 0.000 1.065 263 M CA -0.740 54.250 55.300 -0.516 0.000 0.916 263 M CB 2.443 34.880 32.600 -0.271 0.000 1.630 263 M HN 0.623 nan 8.290 nan 0.000 0.442 264 Y N 4.339 124.409 120.300 -0.383 0.000 2.516 264 Y HA 0.392 4.941 4.550 -0.000 0.000 0.329 264 Y C -2.710 173.148 175.900 -0.069 0.000 1.095 264 Y CA -2.140 55.863 58.100 -0.163 0.000 1.213 264 Y CB 0.818 39.243 38.460 -0.058 0.000 1.109 264 Y HN 0.355 nan 8.280 nan 0.000 0.630 265 P HA 0.381 nan 4.420 nan 0.000 0.279 265 P C -0.461 176.949 177.300 0.184 0.000 1.282 265 P CA -0.302 62.861 63.100 0.104 0.000 0.788 265 P CB 1.424 33.131 31.700 0.011 0.000 1.139 266 A N 1.216 124.105 122.820 0.116 0.000 2.322 266 A HA 0.500 4.820 4.320 -0.000 0.000 0.269 266 A C 0.435 178.086 177.584 0.112 0.000 1.094 266 A CA -0.129 51.967 52.037 0.099 0.000 0.807 266 A CB -0.478 18.551 19.000 0.048 0.000 1.047 266 A HN 0.818 nan 8.150 nan 0.000 0.487 267 N N 0.305 119.044 118.700 0.065 0.000 3.600 267 N HA 0.243 4.983 4.740 -0.000 0.000 0.348 267 N C 0.539 176.041 175.510 -0.014 0.000 1.649 267 N CA -0.157 52.918 53.050 0.042 0.000 0.710 267 N CB 0.195 38.668 38.487 -0.024 0.000 2.380 267 N HN 0.460 nan 8.380 nan 0.000 0.631 268 K N 0.398 120.767 120.400 -0.052 0.000 1.969 268 K HA 0.026 4.346 4.320 -0.000 0.000 0.220 268 K C 1.217 177.787 176.600 -0.050 0.000 1.040 268 K CA 1.319 57.580 56.287 -0.044 0.000 0.981 268 K CB -0.367 32.104 32.500 -0.048 0.000 0.746 268 K HN 0.439 nan 8.250 nan 0.000 0.444 269 K N 0.158 120.513 120.400 -0.076 0.000 2.362 269 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 269 K C 0.152 176.721 176.600 -0.052 0.000 1.045 269 K CA 0.797 57.049 56.287 -0.058 0.000 0.936 269 K CB 0.059 32.523 32.500 -0.061 0.000 0.747 269 K HN 0.024 nan 8.250 nan 0.000 0.467 270 S N 0.968 116.630 115.700 -0.063 0.000 2.158 270 S HA 0.158 4.628 4.470 -0.000 0.000 0.160 270 S C -2.001 172.596 174.600 -0.006 0.000 1.693 270 S CA -1.011 57.171 58.200 -0.029 0.000 1.251 270 S CB 1.340 64.532 63.200 -0.013 0.000 1.153 270 S HN 0.066 nan 8.310 nan 0.000 0.439 271 P HA -0.080 nan 4.420 nan 0.000 0.223 271 P C 0.229 177.531 177.300 0.003 0.000 1.144 271 P CA 0.990 64.091 63.100 0.002 0.000 0.783 271 P CB 0.148 31.847 31.700 -0.002 0.000 0.771 272 K N -0.334 120.064 120.400 -0.003 0.000 2.676 272 K HA 0.404 4.724 4.320 -0.000 0.000 0.205 272 K C 0.584 177.177 176.600 -0.013 0.000 1.084 272 K CA 0.033 56.314 56.287 -0.010 0.000 1.057 272 K CB 0.892 33.381 32.500 -0.019 0.000 0.791 272 K HN 0.101 nan 8.250 nan 0.000 0.484 273 G N 1.861 110.669 108.800 0.013 0.000 2.829 273 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.628 273 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.628 273 G C -0.008 174.831 174.900 -0.101 0.000 1.412 273 G CA -0.029 45.081 45.100 0.015 0.000 0.864 273 G HN 0.252 nan 8.290 nan 0.000 0.544 274 K N -0.887 119.306 120.400 -0.345 0.000 2.306 274 K HA 0.288 4.608 4.320 -0.000 0.000 0.200 274 K C 1.341 177.742 176.600 -0.331 0.000 1.083 274 K CA -0.154 55.895 56.287 -0.396 0.000 0.959 274 K CB -0.067 32.042 32.500 -0.650 0.000 0.994 274 K HN 0.519 nan 8.250 nan 0.000 0.492 275 L N 4.181 125.154 121.223 -0.417 0.000 2.540 275 L HA 0.054 4.394 4.340 -0.000 0.000 0.276 275 L C 0.239 177.015 176.870 -0.156 0.000 1.212 275 L CA -0.252 54.462 54.840 -0.210 0.000 0.893 275 L CB 0.170 42.158 42.059 -0.118 0.000 1.138 275 L HN 0.192 nan 8.230 nan 0.000 0.491 276 R N 2.597 122.993 120.500 -0.173 0.000 2.491 276 R HA 0.048 4.388 4.340 -0.000 0.000 0.283 276 R C 0.833 176.941 176.300 -0.320 0.000 1.072 276 R CA -0.497 55.420 56.100 -0.305 0.000 1.048 276 R CB 0.745 30.675 30.300 -0.617 0.000 0.983 276 R HN 0.515 nan 8.270 nan 0.000 0.450 277 L N 3.841 124.906 121.223 -0.262 0.000 2.005 277 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 277 L C 1.961 178.729 176.870 -0.170 0.000 1.072 277 L CA 1.779 56.519 54.840 -0.167 0.000 0.744 277 L CB -0.390 41.605 42.059 -0.107 0.000 0.895 277 L HN 0.590 nan 8.230 nan 0.000 0.433 278 L N -0.974 120.095 121.223 -0.256 0.000 2.027 278 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 278 L C 1.933 178.797 176.870 -0.010 0.000 1.074 278 L CA 1.704 56.485 54.840 -0.097 0.000 0.745 278 L CB -0.897 41.148 42.059 -0.024 0.000 0.898 278 L HN 0.527 nan 8.230 nan 0.000 0.433 279 Y N -2.579 117.756 120.300 0.059 0.000 2.660 279 Y HA 0.411 4.961 4.550 -0.000 0.000 0.254 279 Y C 1.298 177.231 175.900 0.054 0.000 1.176 279 Y CA -0.586 57.553 58.100 0.065 0.000 1.195 279 Y CB -0.260 38.226 38.460 0.044 0.000 1.190 279 Y HN 0.079 nan 8.280 nan 0.000 0.535 280 E N -0.706 119.467 120.200 -0.046 0.000 3.454 280 E HA 0.069 4.419 4.350 -0.000 0.000 0.208 280 E C 1.311 177.910 176.600 -0.002 0.000 1.153 280 E CA 0.667 57.070 56.400 0.006 0.000 1.553 280 E CB -0.282 29.407 29.700 -0.018 0.000 1.423 280 E HN 0.313 nan 8.360 nan 0.000 0.662 281 C N 1.854 121.135 119.300 -0.032 0.000 2.473 281 C HA -0.010 4.450 4.460 -0.000 0.000 0.279 281 C C 2.428 177.440 174.990 0.038 0.000 1.250 281 C CA 0.606 59.631 59.018 0.012 0.000 1.713 281 C CB -1.057 26.678 27.740 -0.008 0.000 2.066 281 C HN 0.436 nan 8.230 nan 0.000 0.474 282 N N 1.300 120.022 118.700 0.035 0.000 2.036 282 N HA -0.112 4.628 4.740 -0.000 0.000 0.195 282 N C -0.572 174.990 175.510 0.087 0.000 1.037 282 N CA 1.875 54.973 53.050 0.079 0.000 0.855 282 N CB -1.849 36.705 38.487 0.111 0.000 1.033 282 N HN 0.354 nan 8.380 nan 0.000 0.423 283 P HA -0.088 nan 4.420 nan 0.000 0.216 283 P C 1.551 178.899 177.300 0.080 0.000 1.153 283 P CA 1.279 64.388 63.100 0.014 0.000 0.858 283 P CB 0.042 31.719 31.700 -0.038 0.000 0.789 284 M N -1.444 118.198 119.600 0.069 0.000 2.254 284 M HA -0.012 4.468 4.480 -0.000 0.000 0.265 284 M C 2.065 178.423 176.300 0.097 0.000 1.066 284 M CA 1.448 56.794 55.300 0.077 0.000 1.123 284 M CB -1.884 30.731 32.600 0.024 0.000 1.388 284 M HN -0.112 nan 8.290 nan 0.000 0.425 285 A N -0.902 121.980 122.820 0.103 0.000 1.898 285 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 285 A C 2.163 179.807 177.584 0.100 0.000 1.181 285 A CA 1.229 53.323 52.037 0.094 0.000 0.620 285 A CB -1.113 17.941 19.000 0.090 0.000 0.819 285 A HN 0.470 nan 8.150 nan 0.000 0.442 286 Y N 0.593 120.902 120.300 0.014 0.000 2.165 286 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 286 Y C 2.373 178.275 175.900 0.005 0.000 1.155 286 Y CA 2.034 60.137 58.100 0.004 0.000 1.164 286 Y CB -0.249 38.199 38.460 -0.020 0.000 0.978 286 Y HN 0.076 nan 8.280 nan 0.000 0.513 287 V N 0.008 120.019 119.914 0.161 0.000 2.295 287 V HA -0.362 3.758 4.120 -0.000 0.000 0.246 287 V C 2.437 178.537 176.094 0.012 0.000 1.049 287 V CA 1.985 64.337 62.300 0.086 0.000 1.024 287 V CB -0.635 31.276 31.823 0.147 0.000 0.648 287 V HN 0.430 nan 8.190 nan 0.000 0.447 288 M N -0.443 119.176 119.600 0.032 0.000 2.065 288 M HA -0.191 4.289 4.480 -0.000 0.000 0.259 288 M C 2.239 178.523 176.300 -0.027 0.000 1.069 288 M CA 1.816 57.126 55.300 0.016 0.000 1.110 288 M CB -1.197 31.427 32.600 0.040 0.000 1.328 288 M HN 0.443 nan 8.290 nan 0.000 0.405 289 E N -0.324 119.839 120.200 -0.062 0.000 2.077 289 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 289 E C 1.872 178.392 176.600 -0.133 0.000 0.989 289 E CA 0.827 57.173 56.400 -0.091 0.000 0.800 289 E CB -0.059 29.575 29.700 -0.110 0.000 0.746 289 E HN 0.310 nan 8.360 nan 0.000 0.452 290 K N 0.067 120.336 120.400 -0.218 0.000 2.442 290 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 290 K C 1.401 177.946 176.600 -0.093 0.000 1.042 290 K CA 0.632 56.798 56.287 -0.203 0.000 0.958 290 K CB 0.103 32.430 32.500 -0.288 0.000 0.766 290 K HN 0.056 nan 8.250 nan 0.000 0.474 291 A N -0.275 122.508 122.820 -0.062 0.000 2.387 291 A HA 0.389 4.709 4.320 -0.000 0.000 0.234 291 A C 1.097 178.669 177.584 -0.019 0.000 1.253 291 A CA 0.574 52.594 52.037 -0.029 0.000 0.894 291 A CB 0.083 19.076 19.000 -0.012 0.000 0.963 291 A HN 0.272 nan 8.150 nan 0.000 0.508 292 G N -1.541 107.243 108.800 -0.027 0.000 2.137 292 G HA2 0.023 3.983 3.960 -0.000 0.000 0.237 292 G HA3 0.023 3.983 3.960 -0.000 0.000 0.237 292 G C 0.591 175.490 174.900 -0.002 0.000 1.002 292 G CA 0.317 45.408 45.100 -0.014 0.000 0.702 292 G HN 1.358 nan 8.290 nan 0.000 0.515 293 G N -1.256 107.543 108.800 -0.003 0.000 2.820 293 G HA2 0.809 4.769 3.960 -0.000 0.000 0.291 293 G HA3 0.809 4.769 3.960 -0.000 0.000 0.291 293 G C -0.388 174.519 174.900 0.011 0.000 1.323 293 G CA -1.129 43.980 45.100 0.014 0.000 1.055 293 G HN 0.631 nan 8.290 nan 0.000 0.520 294 L N -0.455 120.782 121.223 0.024 0.000 2.341 294 L HA 0.748 5.088 4.340 -0.000 0.000 0.267 294 L C -0.151 176.738 176.870 0.032 0.000 1.009 294 L CA -1.108 53.744 54.840 0.020 0.000 0.819 294 L CB 2.453 44.521 42.059 0.016 0.000 1.323 294 L HN 0.634 nan 8.230 nan 0.000 0.425 295 A N 1.101 123.938 122.820 0.028 0.000 2.499 295 A HA 0.657 4.977 4.320 -0.000 0.000 0.280 295 A C -0.667 176.929 177.584 0.020 0.000 1.135 295 A CA -0.375 51.686 52.037 0.039 0.000 0.744 295 A CB 1.619 20.651 19.000 0.052 0.000 1.213 295 A HN 0.581 nan 8.150 nan 0.000 0.434 296 T N 0.070 114.627 114.554 0.006 0.000 2.906 296 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 296 T C 1.215 175.888 174.700 -0.045 0.000 1.075 296 T CA 0.466 62.552 62.100 -0.024 0.000 1.005 296 T CB 1.486 70.330 68.868 -0.040 0.000 1.136 296 T HN 1.069 nan 8.240 nan 0.000 0.498 297 T N -0.483 114.023 114.554 -0.080 0.000 3.100 297 T HA 0.390 4.740 4.350 -0.000 0.000 0.253 297 T C 1.542 176.105 174.700 -0.229 0.000 1.118 297 T CA 0.992 63.027 62.100 -0.109 0.000 1.058 297 T CB -0.102 68.705 68.868 -0.102 0.000 0.953 297 T HN 1.508 nan 8.240 nan 0.000 0.515 298 G N 0.938 109.569 108.800 -0.281 0.000 2.255 298 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.196 298 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.196 298 G C 0.885 175.447 174.900 -0.563 0.000 0.998 298 G CA 0.202 44.940 45.100 -0.603 0.000 0.656 298 G HN 0.411 nan 8.290 nan 0.000 0.490 299 K N 0.163 120.370 120.400 -0.323 0.000 2.603 299 K HA 0.221 4.541 4.320 -0.000 0.000 0.205 299 K C 0.585 177.119 176.600 -0.110 0.000 1.500 299 K CA 1.234 57.400 56.287 -0.201 0.000 1.059 299 K CB 1.135 33.520 32.500 -0.192 0.000 1.416 299 K HN 0.752 nan 8.250 nan 0.000 0.562 300 E N 0.038 120.177 120.200 -0.101 0.000 2.340 300 E HA 0.675 5.025 4.350 -0.000 0.000 0.273 300 E C -1.111 175.463 176.600 -0.043 0.000 0.891 300 E CA -1.043 55.322 56.400 -0.058 0.000 0.757 300 E CB 1.930 31.600 29.700 -0.048 0.000 1.231 300 E HN -0.007 nan 8.360 nan 0.000 0.439 301 A N 2.028 124.835 122.820 -0.022 0.000 2.488 301 A HA 0.188 4.508 4.320 -0.000 0.000 0.249 301 A C 1.128 178.713 177.584 0.002 0.000 1.083 301 A CA -0.448 51.585 52.037 -0.007 0.000 0.768 301 A CB 0.379 19.382 19.000 0.004 0.000 1.017 301 A HN 0.559 nan 8.150 nan 0.000 0.496 302 V N 3.438 123.359 119.914 0.010 0.000 2.287 302 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 302 V C 2.370 178.487 176.094 0.040 0.000 1.053 302 V CA 2.318 64.630 62.300 0.020 0.000 1.027 302 V CB -0.957 30.886 31.823 0.033 0.000 0.646 302 V HN 0.846 nan 8.190 nan 0.000 0.447 303 L N -0.144 121.114 121.223 0.059 0.000 2.265 303 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 303 L C 1.845 178.759 176.870 0.073 0.000 1.117 303 L CA 1.135 56.029 54.840 0.089 0.000 0.782 303 L CB -0.549 41.576 42.059 0.110 0.000 0.914 303 L HN 0.378 nan 8.230 nan 0.000 0.441 304 D N -0.260 120.166 120.400 0.044 0.000 2.350 304 D HA 0.176 4.816 4.640 -0.000 0.000 0.213 304 D C 0.918 177.228 176.300 0.016 0.000 1.031 304 D CA 0.204 54.222 54.000 0.030 0.000 0.861 304 D CB 0.360 41.171 40.800 0.019 0.000 0.926 304 D HN 0.215 nan 8.370 nan 0.000 0.520 305 I N 1.300 121.877 120.570 0.012 0.000 2.710 305 I HA -0.074 4.095 4.170 -0.000 0.000 0.286 305 I C 0.335 176.449 176.117 -0.004 0.000 1.181 305 I CA -0.071 61.228 61.300 -0.002 0.000 1.430 305 I CB 1.111 39.106 38.000 -0.008 0.000 1.367 305 I HN -0.336 nan 8.210 nan 0.000 0.577 306 V N 8.695 128.601 119.914 -0.014 0.000 2.339 306 V HA 0.168 4.288 4.120 -0.000 0.000 0.261 306 V C -1.738 174.337 176.094 -0.031 0.000 1.058 306 V CA -1.517 60.770 62.300 -0.022 0.000 0.897 306 V CB 0.319 32.129 31.823 -0.021 0.000 1.052 306 V HN 0.626 nan 8.190 nan 0.000 0.480 307 P HA 0.094 nan 4.420 nan 0.000 0.265 307 P C 0.602 177.871 177.300 -0.050 0.000 1.193 307 P CA 0.211 63.281 63.100 -0.049 0.000 0.765 307 P CB 1.052 32.714 31.700 -0.064 0.000 0.823 308 T N -1.602 112.926 114.554 -0.043 0.000 2.975 308 T HA 0.214 4.564 4.350 -0.000 0.000 0.257 308 T C -0.031 174.647 174.700 -0.037 0.000 1.003 308 T CA -0.006 62.072 62.100 -0.038 0.000 0.932 308 T CB 0.075 68.927 68.868 -0.028 0.000 1.087 308 T HN 0.407 nan 8.240 nan 0.000 0.512 309 D N 0.321 120.696 120.400 -0.042 0.000 2.947 309 D HA 0.373 5.013 4.640 -0.000 0.000 0.224 309 D C 1.070 177.325 176.300 -0.075 0.000 1.230 309 D CA -0.774 53.201 54.000 -0.042 0.000 0.871 309 D CB 1.561 42.356 40.800 -0.009 0.000 1.671 309 D HN 0.188 nan 8.370 nan 0.000 0.507 310 I N 0.550 121.038 120.570 -0.136 0.000 2.700 310 I HA -0.056 4.114 4.170 -0.000 0.000 0.261 310 I C 0.417 176.385 176.117 -0.249 0.000 1.219 310 I CA 1.062 62.230 61.300 -0.219 0.000 1.463 310 I CB -0.087 37.719 38.000 -0.322 0.000 1.092 310 I HN 0.329 nan 8.210 nan 0.000 0.452 311 H N 1.316 120.410 119.070 0.040 0.000 2.528 311 H HA 0.287 4.843 4.556 -0.000 0.000 0.282 311 H C 0.291 175.601 175.328 -0.031 0.000 1.097 311 H CA -0.352 55.724 56.048 0.046 0.000 1.121 311 H CB -0.124 29.684 29.762 0.077 0.000 1.590 311 H HN 0.550 nan 8.280 nan 0.000 0.553 312 Q N 1.675 121.486 119.800 0.019 0.000 2.349 312 Q HA 0.043 4.382 4.340 -0.000 0.000 0.287 312 Q C -0.254 175.713 176.000 -0.056 0.000 1.044 312 Q CA 0.201 55.993 55.803 -0.018 0.000 0.918 312 Q CB 0.826 29.541 28.738 -0.039 0.000 1.242 312 Q HN 0.316 nan 8.270 nan 0.000 0.405 313 R N 1.108 121.580 120.500 -0.047 0.000 2.674 313 R HA 0.819 5.159 4.340 -0.000 0.000 0.266 313 R C -1.200 175.062 176.300 -0.063 0.000 1.016 313 R CA -0.368 55.690 56.100 -0.070 0.000 1.062 313 R CB 1.815 32.079 30.300 -0.061 0.000 1.142 313 R HN 0.707 nan 8.270 nan 0.000 0.517 314 A N 1.854 124.632 122.820 -0.069 0.000 2.566 314 A HA 0.520 4.840 4.320 -0.000 0.000 0.297 314 A C -2.798 174.766 177.584 -0.032 0.000 1.059 314 A CA -1.577 50.432 52.037 -0.047 0.000 0.691 314 A CB 1.728 20.701 19.000 -0.044 0.000 1.282 314 A HN 0.384 nan 8.150 nan 0.000 0.401 315 P HA 0.598 nan 4.420 nan 0.000 0.274 315 P C -0.726 176.582 177.300 0.013 0.000 1.231 315 P CA -0.093 63.016 63.100 0.015 0.000 0.790 315 P CB 0.824 32.519 31.700 -0.009 0.000 0.951 316 I N 2.126 122.725 120.570 0.047 0.000 2.644 316 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 316 I C -1.628 174.510 176.117 0.035 0.000 1.180 316 I CA -0.795 60.535 61.300 0.051 0.000 1.040 316 I CB 1.219 39.279 38.000 0.100 0.000 1.255 316 I HN 0.177 nan 8.210 nan 0.000 0.422 317 I N 8.149 128.733 120.570 0.023 0.000 2.498 317 I HA 0.538 4.708 4.170 -0.000 0.000 0.290 317 I C -1.329 174.822 176.117 0.056 0.000 1.032 317 I CA -0.686 60.617 61.300 0.006 0.000 1.073 317 I CB 1.922 39.905 38.000 -0.028 0.000 1.251 317 I HN 0.421 nan 8.210 nan 0.000 0.426 318 L N 4.142 125.431 121.223 0.110 0.000 2.671 318 L HA 1.123 5.463 4.340 -0.000 0.000 0.259 318 L C -0.262 176.693 176.870 0.142 0.000 1.021 318 L CA -0.282 54.633 54.840 0.125 0.000 0.871 318 L CB 1.468 43.623 42.059 0.160 0.000 1.472 318 L HN 0.792 nan 8.230 nan 0.000 0.410 319 G N -0.532 108.331 108.800 0.106 0.000 2.250 319 G HA2 0.173 4.133 3.960 -0.000 0.000 0.252 319 G HA3 0.173 4.133 3.960 -0.000 0.000 0.252 319 G C -1.027 173.923 174.900 0.083 0.000 1.325 319 G CA -0.403 44.760 45.100 0.106 0.000 1.091 319 G HN 0.912 nan 8.290 nan 0.000 0.476 320 S N 3.212 118.970 115.700 0.097 0.000 2.558 320 S HA 0.278 4.748 4.470 -0.000 0.000 0.293 320 S C -0.561 174.082 174.600 0.071 0.000 1.292 320 S CA 0.286 58.537 58.200 0.084 0.000 1.063 320 S CB 1.456 64.721 63.200 0.108 0.000 0.831 320 S HN 0.576 nan 8.310 nan 0.000 0.499 321 P HA -0.178 nan 4.420 nan 0.000 0.215 321 P C 0.911 178.238 177.300 0.045 0.000 1.153 321 P CA 1.322 64.446 63.100 0.040 0.000 0.853 321 P CB 0.219 31.937 31.700 0.030 0.000 0.788 322 E N -0.461 119.775 120.200 0.060 0.000 2.106 322 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 322 E C 1.827 178.478 176.600 0.085 0.000 0.984 322 E CA 0.806 57.247 56.400 0.069 0.000 0.806 322 E CB -0.284 29.463 29.700 0.079 0.000 0.750 322 E HN 0.289 nan 8.360 nan 0.000 0.458 323 D N 0.245 120.715 120.400 0.116 0.000 2.123 323 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 323 D C 2.080 178.389 176.300 0.013 0.000 0.976 323 D CA 0.774 54.858 54.000 0.141 0.000 0.831 323 D CB 0.044 40.986 40.800 0.236 0.000 0.974 323 D HN 0.030 nan 8.370 nan 0.000 0.469 324 V N 1.125 121.042 119.914 0.006 0.000 2.358 324 V HA -0.180 3.939 4.120 -0.000 0.000 0.246 324 V C 2.515 178.580 176.094 -0.048 0.000 1.047 324 V CA 1.639 63.910 62.300 -0.048 0.000 1.035 324 V CB -0.670 31.151 31.823 -0.005 0.000 0.658 324 V HN 0.191 nan 8.190 nan 0.000 0.452 325 T N -0.493 114.056 114.554 -0.008 0.000 2.708 325 T HA -0.251 4.099 4.350 -0.000 0.000 0.266 325 T C 1.871 176.568 174.700 -0.004 0.000 1.037 325 T CA 1.837 63.938 62.100 0.002 0.000 1.146 325 T CB -0.229 68.650 68.868 0.019 0.000 0.865 325 T HN 0.617 nan 8.240 nan 0.000 0.435 326 E N 0.340 120.540 120.200 -0.000 0.000 2.097 326 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 326 E C 2.125 178.696 176.600 -0.048 0.000 1.000 326 E CA 1.059 57.468 56.400 0.014 0.000 0.804 326 E CB -0.176 29.574 29.700 0.083 0.000 0.740 326 E HN 0.280 nan 8.360 nan 0.000 0.454 327 L N 0.733 121.835 121.223 -0.201 0.000 2.156 327 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 327 L C 2.052 178.879 176.870 -0.072 0.000 1.095 327 L CA 1.310 55.955 54.840 -0.326 0.000 0.770 327 L CB -0.299 41.396 42.059 -0.608 0.000 0.914 327 L HN 0.208 nan 8.230 nan 0.000 0.439 328 L N -0.730 120.497 121.223 0.006 0.000 2.083 328 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 328 L C 2.448 179.374 176.870 0.094 0.000 1.083 328 L CA 1.371 56.268 54.840 0.095 0.000 0.752 328 L CB -0.497 41.585 42.059 0.039 0.000 0.899 328 L HN 0.334 nan 8.230 nan 0.000 0.433 329 E N 0.140 120.367 120.200 0.045 0.000 2.150 329 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 329 E C 2.256 178.893 176.600 0.061 0.000 0.985 329 E CA 1.022 57.451 56.400 0.048 0.000 0.814 329 E CB -0.022 29.697 29.700 0.033 0.000 0.752 329 E HN 0.507 nan 8.360 nan 0.000 0.466 330 I N 0.024 120.610 120.570 0.026 0.000 2.252 330 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 330 I C 1.913 178.064 176.117 0.056 0.000 1.102 330 I CA 0.953 62.265 61.300 0.019 0.000 1.385 330 I CB -0.200 37.737 38.000 -0.104 0.000 1.064 330 I HN 0.098 nan 8.210 nan 0.000 0.414 331 Y N 1.442 121.745 120.300 0.006 0.000 2.181 331 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 331 Y C 2.733 178.677 175.900 0.073 0.000 1.146 331 Y CA 1.516 59.614 58.100 -0.003 0.000 1.164 331 Y CB -0.565 37.866 38.460 -0.048 0.000 0.982 331 Y HN 0.205 nan 8.280 nan 0.000 0.515 332 Q N -0.144 119.787 119.800 0.217 0.000 2.226 332 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 332 Q C 2.128 178.199 176.000 0.120 0.000 0.975 332 Q CA 1.429 57.314 55.803 0.135 0.000 0.866 332 Q CB -0.179 28.611 28.738 0.086 0.000 0.915 332 Q HN 0.386 nan 8.270 nan 0.000 0.440 333 K N 0.198 120.685 120.400 0.146 0.000 2.283 333 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 333 K C -0.371 176.210 176.600 -0.032 0.000 1.048 333 K CA 0.645 56.969 56.287 0.062 0.000 0.948 333 K CB 0.224 32.764 32.500 0.068 0.000 0.742 333 K HN 0.221 nan 8.250 nan 0.000 0.458 334 H N -1.741 117.344 119.070 0.025 0.000 2.529 334 H HA 0.562 5.118 4.556 -0.000 0.000 0.348 334 H C -0.024 175.332 175.328 0.048 0.000 1.152 334 H CA -0.029 56.036 56.048 0.029 0.000 1.202 334 H CB 2.176 31.953 29.762 0.025 0.000 1.562 334 H HN 0.140 nan 8.280 nan 0.000 0.515 335 A N 1.336 124.236 122.820 0.133 0.000 3.371 335 A HA 0.558 4.878 4.320 -0.000 0.000 0.114 335 A C -0.874 176.742 177.584 0.053 0.000 1.346 335 A CA 0.210 52.300 52.037 0.088 0.000 1.555 335 A CB -0.645 18.393 19.000 0.064 0.000 1.387 335 A HN 0.869 nan 8.150 nan 0.000 0.615 336 A N 0.999 123.837 122.820 0.030 0.000 3.030 336 A HA 0.607 4.927 4.320 -0.000 0.000 0.335 336 A C -0.140 177.447 177.584 0.005 0.000 1.089 336 A CA -0.265 51.783 52.037 0.018 0.000 0.807 336 A CB -0.138 18.871 19.000 0.016 0.000 1.099 336 A HN 0.434 nan 8.150 nan 0.000 0.474 337 K N 0.000 120.398 120.400 -0.004 0.000 2.780 337 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 337 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 337 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 337 K HN 0.000 nan 8.250 nan 0.000 0.543