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 1owc_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTKAKLTLN GDTAVELDVL KGTLGQDVID IRTLGSKGVF TFDPGFTSTA DATA SEQUENCE SCESKITFID GDEGILLHRG FPIDQLATDS NYLEVCYILL NGEKPTQEQY DATA SEQUENCE DEFKTTVTLH TMIHEQITRL FHAFRRDSHP MAVMCGITGA LAAFYHDSLD DATA SEQUENCE VNNPRHREIA AFRLLSKMPT MAAMCYKYSI GQPFVYPRND LSYAGNFLNM DATA SEQUENCE MFSTPCEPYE VNPILERAMD RILILHADHE QNASTSTVRT AGSSGANPFA DATA SEQUENCE CIAAGIASLW GPAHGGANEA ALKMLEEISS VKHIPEFFRR AKDKNDSFRL DATA SEQUENCE MGFGHRVYKN YDPRATVMRE TCHEVLKELG TKDDLLEVAM ELENIALNDP DATA SEQUENCE YFIEKKLYPN VDFYSGIILK AMGIPSSMFT VIFAMARTVG WIAHWSEMHS DATA SEQUENCE DGMKIARPRQ LYTGYEKRDF KSDIKR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.576 177.584 -0.013 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 D N 1.057 121.450 120.400 -0.011 0.000 2.541 2 D HA 0.163 4.803 4.640 0.000 0.000 0.261 2 D C 1.560 177.855 176.300 -0.008 0.000 1.415 2 D CA 1.444 55.438 54.000 -0.009 0.000 1.059 2 D CB 0.628 41.423 40.800 -0.008 0.000 0.971 2 D HN 0.486 nan 8.370 nan 0.000 0.308 3 T N -0.569 113.980 114.554 -0.007 0.000 3.272 3 T HA 0.106 4.456 4.350 0.000 0.000 0.250 3 T C 0.331 175.026 174.700 -0.007 0.000 1.082 3 T CA 0.029 62.125 62.100 -0.007 0.000 0.968 3 T CB -0.356 68.509 68.868 -0.005 0.000 1.015 3 T HN 0.036 nan 8.240 nan 0.000 0.563 4 K N 0.502 120.897 120.400 -0.008 0.000 2.630 4 K HA 0.293 4.613 4.320 0.000 0.000 0.204 4 K C 1.620 178.214 176.600 -0.010 0.000 1.024 4 K CA 0.155 56.436 56.287 -0.009 0.000 1.157 4 K CB 0.199 32.693 32.500 -0.011 0.000 0.899 4 K HN 0.309 nan 8.250 nan 0.000 0.501 5 A N 1.701 124.515 122.820 -0.010 0.000 1.993 5 A HA 0.033 4.353 4.320 0.000 0.000 0.207 5 A C 0.488 178.066 177.584 -0.010 0.000 1.224 5 A CA 0.535 52.566 52.037 -0.010 0.000 0.749 5 A CB 0.265 19.259 19.000 -0.010 0.000 0.884 5 A HN 0.317 nan 8.150 nan 0.000 0.467 6 K N -1.312 119.083 120.400 -0.009 0.000 2.607 6 K HA 0.618 4.938 4.320 0.000 0.000 0.287 6 K C -1.489 175.106 176.600 -0.007 0.000 0.996 6 K CA -0.869 55.413 56.287 -0.009 0.000 0.876 6 K CB 1.133 33.628 32.500 -0.009 0.000 1.496 6 K HN 0.468 nan 8.250 nan 0.000 0.415 7 L N -2.761 118.457 121.223 -0.007 0.000 2.892 7 L HA 0.740 5.080 4.340 0.000 0.000 0.269 7 L C -1.313 175.553 176.870 -0.007 0.000 1.058 7 L CA -0.358 54.479 54.840 -0.006 0.000 0.923 7 L CB 1.259 43.316 42.059 -0.004 0.000 1.518 7 L HN 0.962 nan 8.230 nan 0.000 0.402 8 T N -0.855 113.695 114.554 -0.006 0.000 2.909 8 T HA 0.789 5.139 4.350 0.000 0.000 0.299 8 T C -1.150 173.547 174.700 -0.006 0.000 1.073 8 T CA -0.557 61.539 62.100 -0.007 0.000 0.999 8 T CB 1.675 70.539 68.868 -0.007 0.000 1.098 8 T HN 0.958 nan 8.240 nan 0.000 0.477 9 L N 1.764 122.982 121.223 -0.009 0.000 2.331 9 L HA 0.773 5.113 4.340 0.000 0.000 0.275 9 L C -0.553 176.312 176.870 -0.008 0.000 1.022 9 L CA -0.517 54.319 54.840 -0.007 0.000 0.812 9 L CB 1.692 43.744 42.059 -0.012 0.000 1.257 9 L HN 0.957 nan 8.230 nan 0.000 0.435 10 N N 2.118 120.815 118.700 -0.004 0.000 2.648 10 N HA 0.474 5.214 4.740 0.000 0.000 0.261 10 N C 0.378 175.887 175.510 -0.001 0.000 1.138 10 N CA 0.321 53.368 53.050 -0.003 0.000 0.804 10 N CB 1.246 39.732 38.487 -0.002 0.000 1.237 10 N HN 0.741 nan 8.380 nan 0.000 0.532 11 G N 1.338 110.136 108.800 -0.003 0.000 2.471 11 G HA2 -0.067 3.893 3.960 0.000 0.000 0.211 11 G HA3 -0.067 3.893 3.960 0.000 0.000 0.211 11 G C 0.724 175.624 174.900 0.001 0.000 1.194 11 G CA 0.839 45.939 45.100 0.001 0.000 0.816 11 G HN 0.585 nan 8.290 nan 0.000 0.545 12 D N -1.332 119.067 120.400 -0.002 0.000 2.690 12 D HA 0.052 4.692 4.640 0.000 0.000 0.235 12 D C 0.807 177.105 176.300 -0.004 0.000 1.327 12 D CA 0.865 54.864 54.000 -0.002 0.000 1.264 12 D CB -0.055 40.745 40.800 -0.000 0.000 1.574 12 D HN 0.271 nan 8.370 nan 0.000 0.421 13 T N -0.116 114.435 114.554 -0.006 0.000 2.837 13 T HA 0.731 5.081 4.350 0.000 0.000 0.285 13 T C 0.345 175.039 174.700 -0.010 0.000 0.984 13 T CA -0.452 61.643 62.100 -0.008 0.000 1.049 13 T CB 1.696 70.558 68.868 -0.010 0.000 0.947 13 T HN 0.318 nan 8.240 nan 0.000 0.472 14 A N 3.481 126.295 122.820 -0.009 0.000 2.541 14 A HA 0.481 4.801 4.320 0.000 0.000 0.293 14 A C 0.342 177.919 177.584 -0.013 0.000 1.307 14 A CA -0.596 51.435 52.037 -0.010 0.000 0.978 14 A CB -0.847 18.148 19.000 -0.008 0.000 1.111 14 A HN 0.839 nan 8.150 nan 0.000 0.535 15 V N 3.973 123.877 119.914 -0.016 0.000 2.432 15 V HA 0.142 4.262 4.120 0.000 0.000 0.271 15 V C 0.677 176.760 176.094 -0.018 0.000 1.046 15 V CA -0.370 61.917 62.300 -0.021 0.000 0.945 15 V CB 1.049 32.854 31.823 -0.030 0.000 0.992 15 V HN 0.905 nan 8.190 nan 0.000 0.471 16 E N 5.214 125.403 120.200 -0.018 0.000 2.229 16 E HA 0.518 4.868 4.350 0.000 0.000 0.283 16 E C -1.355 175.235 176.600 -0.017 0.000 1.030 16 E CA -0.443 55.948 56.400 -0.015 0.000 0.836 16 E CB 1.020 30.712 29.700 -0.013 0.000 1.068 16 E HN 0.573 nan 8.360 nan 0.000 0.401 17 L N 3.713 124.927 121.223 -0.015 0.000 2.386 17 L HA 0.370 4.710 4.340 0.000 0.000 0.271 17 L C -0.209 176.653 176.870 -0.013 0.000 0.993 17 L CA -1.203 53.627 54.840 -0.016 0.000 0.819 17 L CB 1.859 43.909 42.059 -0.015 0.000 1.294 17 L HN 0.452 nan 8.230 nan 0.000 0.414 18 D N 1.360 121.752 120.400 -0.013 0.000 2.368 18 D HA 0.167 4.807 4.640 0.000 0.000 0.240 18 D C -0.230 176.064 176.300 -0.010 0.000 1.169 18 D CA -0.012 53.981 54.000 -0.012 0.000 0.906 18 D CB 2.044 42.837 40.800 -0.013 0.000 1.187 18 D HN 0.058 nan 8.370 nan 0.000 0.435 19 V N 2.781 122.689 119.914 -0.009 0.000 2.235 19 V HA 0.144 4.264 4.120 0.000 0.000 0.266 19 V C 0.406 176.495 176.094 -0.008 0.000 1.055 19 V CA -0.551 61.744 62.300 -0.007 0.000 0.844 19 V CB -0.074 31.746 31.823 -0.006 0.000 1.097 19 V HN 0.287 nan 8.190 nan 0.000 0.453 20 L N 4.929 126.147 121.223 -0.009 0.000 2.485 20 L HA 0.281 4.621 4.340 0.000 0.000 0.275 20 L C 0.682 177.547 176.870 -0.009 0.000 1.207 20 L CA 0.244 55.078 54.840 -0.010 0.000 0.855 20 L CB 0.279 42.332 42.059 -0.010 0.000 1.114 20 L HN 0.504 nan 8.230 nan 0.000 0.485 21 K N 2.218 122.610 120.400 -0.014 0.000 2.221 21 K HA 0.728 5.048 4.320 0.000 0.000 0.243 21 K C -0.245 176.343 176.600 -0.021 0.000 0.968 21 K CA -0.624 55.654 56.287 -0.016 0.000 0.846 21 K CB 1.860 34.348 32.500 -0.021 0.000 1.141 21 K HN 0.563 nan 8.250 nan 0.000 0.434 22 G N -0.720 108.065 108.800 -0.025 0.000 2.705 22 G HA2 0.351 4.311 3.960 0.000 0.000 0.299 22 G HA3 0.351 4.311 3.960 0.000 0.000 0.299 22 G C 0.479 175.339 174.900 -0.067 0.000 1.315 22 G CA -0.264 44.815 45.100 -0.036 0.000 1.045 22 G HN 0.673 nan 8.290 nan 0.000 0.517 23 T N -2.483 112.014 114.554 -0.095 0.000 3.057 23 T HA 0.370 4.720 4.350 0.000 0.000 0.254 23 T C 0.652 175.232 174.700 -0.202 0.000 1.094 23 T CA 0.361 62.386 62.100 -0.125 0.000 1.088 23 T CB -0.125 68.670 68.868 -0.121 0.000 0.934 23 T HN 0.173 nan 8.240 nan 0.000 0.497 24 L N -0.109 120.956 121.223 -0.264 0.000 2.518 24 L HA 0.611 4.952 4.340 0.000 0.000 0.257 24 L C 0.527 177.230 176.870 -0.278 0.000 0.980 24 L CA -0.366 54.182 54.840 -0.486 0.000 0.837 24 L CB 1.994 43.387 42.059 -1.110 0.000 1.410 24 L HN 0.495 nan 8.230 nan 0.000 0.410 25 G N 1.601 110.321 108.800 -0.133 0.000 2.741 25 G HA2 -0.218 3.743 3.960 0.000 0.000 0.222 25 G HA3 -0.218 3.743 3.960 0.000 0.000 0.222 25 G C -0.725 174.224 174.900 0.082 0.000 1.364 25 G CA -0.427 44.784 45.100 0.185 0.000 0.866 25 G HN 0.582 nan 8.290 nan 0.000 0.555 26 Q N 0.553 120.411 119.800 0.096 0.000 2.421 26 Q HA 0.412 4.752 4.340 0.000 0.000 0.255 26 Q C 0.559 176.578 176.000 0.032 0.000 1.013 26 Q CA 0.310 56.143 55.803 0.050 0.000 0.895 26 Q CB 0.443 29.208 28.738 0.045 0.000 1.271 26 Q HN 0.549 nan 8.270 nan 0.000 0.460 27 D N -0.001 120.410 120.400 0.017 0.000 2.383 27 D HA 0.382 5.022 4.640 0.000 0.000 0.248 27 D C -0.799 175.507 176.300 0.011 0.000 1.170 27 D CA -0.194 53.811 54.000 0.008 0.000 0.977 27 D CB 0.873 41.674 40.800 0.002 0.000 1.120 27 D HN 0.317 nan 8.370 nan 0.000 0.481 28 V N -1.702 118.216 119.914 0.006 0.000 2.760 28 V HA 0.493 4.613 4.120 0.000 0.000 0.309 28 V C -0.572 175.523 176.094 0.002 0.000 1.077 28 V CA -1.063 61.241 62.300 0.006 0.000 0.910 28 V CB 1.540 33.366 31.823 0.006 0.000 1.008 28 V HN 0.228 nan 8.190 nan 0.000 0.424 29 I N 3.713 124.285 120.570 0.003 0.000 2.308 29 I HA 0.289 4.459 4.170 0.000 0.000 0.293 29 I C 0.525 176.640 176.117 -0.003 0.000 1.078 29 I CA 0.311 61.611 61.300 -0.000 0.000 1.292 29 I CB 0.411 38.412 38.000 0.002 0.000 1.423 29 I HN 0.738 nan 8.210 nan 0.000 0.493 30 D N 7.494 127.889 120.400 -0.008 0.000 2.356 30 D HA -0.008 4.632 4.640 0.000 0.000 0.272 30 D C 0.907 177.198 176.300 -0.015 0.000 1.337 30 D CA 0.291 54.283 54.000 -0.012 0.000 0.970 30 D CB 0.512 41.303 40.800 -0.014 0.000 1.092 30 D HN 0.570 nan 8.370 nan 0.000 0.516 31 I N 0.654 121.215 120.570 -0.014 0.000 3.974 31 I HA 0.236 4.406 4.170 0.000 0.000 0.334 31 I C 1.379 177.478 176.117 -0.029 0.000 1.437 31 I CA -0.661 60.626 61.300 -0.022 0.000 1.113 31 I CB 0.225 38.218 38.000 -0.011 0.000 1.063 31 I HN -0.009 nan 8.210 nan 0.000 0.400 32 R N 1.514 122.000 120.500 -0.024 0.000 2.211 32 R HA -0.116 4.224 4.340 0.000 0.000 0.240 32 R C 2.134 178.414 176.300 -0.033 0.000 1.144 32 R CA 2.150 58.236 56.100 -0.023 0.000 0.992 32 R CB -0.529 29.758 30.300 -0.021 0.000 0.869 32 R HN 0.688 nan 8.270 nan 0.000 0.462 33 T N -2.432 112.095 114.554 -0.044 0.000 3.037 33 T HA 0.151 4.501 4.350 0.000 0.000 0.252 33 T C 1.785 176.428 174.700 -0.095 0.000 1.073 33 T CA -0.055 62.012 62.100 -0.055 0.000 1.091 33 T CB -0.020 68.822 68.868 -0.044 0.000 0.935 33 T HN 0.065 nan 8.240 nan 0.000 0.488 34 L N 1.302 122.453 121.223 -0.119 0.000 2.089 34 L HA -0.069 4.271 4.340 0.000 0.000 0.213 34 L C 3.037 179.679 176.870 -0.379 0.000 1.079 34 L CA 1.675 56.395 54.840 -0.200 0.000 0.758 34 L CB -1.167 40.785 42.059 -0.178 0.000 0.891 34 L HN 0.514 nan 8.230 nan 0.000 0.433 35 G N -0.105 108.460 108.800 -0.392 0.000 2.476 35 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 35 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 35 G C 1.742 176.454 174.900 -0.314 0.000 1.164 35 G CA 1.182 45.924 45.100 -0.597 0.000 0.768 35 G HN 0.537 nan 8.290 nan 0.000 0.560 36 S N 0.336 115.963 115.700 -0.121 0.000 2.419 36 S HA -0.027 4.443 4.470 0.000 0.000 0.233 36 S C 1.904 176.465 174.600 -0.065 0.000 1.016 36 S CA 1.446 59.621 58.200 -0.042 0.000 0.974 36 S CB -0.177 63.009 63.200 -0.023 0.000 0.786 36 S HN 0.433 nan 8.310 nan 0.000 0.492 37 K N 0.928 121.252 120.400 -0.127 0.000 2.505 37 K HA 0.247 4.567 4.320 0.000 0.000 0.192 37 K C 1.091 177.621 176.600 -0.116 0.000 1.025 37 K CA 0.326 56.551 56.287 -0.103 0.000 1.086 37 K CB -0.357 32.080 32.500 -0.105 0.000 0.840 37 K HN 0.568 nan 8.250 nan 0.000 0.514 38 G N 1.066 109.772 108.800 -0.158 0.000 2.160 38 G HA2 -0.231 3.729 3.960 0.000 0.000 0.251 38 G HA3 -0.231 3.729 3.960 0.000 0.000 0.251 38 G C -0.094 174.694 174.900 -0.186 0.000 1.008 38 G CA 0.112 45.179 45.100 -0.054 0.000 0.724 38 G HN 0.141 nan 8.290 nan 0.000 0.514 39 V N -0.019 119.568 119.914 -0.546 0.000 2.448 39 V HA 0.824 4.944 4.120 0.000 0.000 0.295 39 V C -0.330 175.306 176.094 -0.764 0.000 1.025 39 V CA -0.795 61.260 62.300 -0.408 0.000 0.859 39 V CB 1.315 33.006 31.823 -0.219 0.000 0.988 39 V HN 0.254 nan 8.190 nan 0.000 0.431 40 F N 1.663 121.642 119.950 0.048 0.000 2.569 40 F HA 0.623 5.149 4.527 -0.000 0.000 0.312 40 F C 0.649 176.504 175.800 0.092 0.000 1.109 40 F CA -0.689 57.353 58.000 0.069 0.000 0.919 40 F CB 2.231 41.277 39.000 0.077 0.000 1.211 40 F HN 0.573 nan 8.300 nan 0.000 0.446 41 T N -0.979 113.729 114.554 0.257 0.000 2.824 41 T HA 0.581 4.931 4.350 0.000 0.000 0.277 41 T C -0.971 173.919 174.700 0.316 0.000 0.975 41 T CA -0.467 61.768 62.100 0.224 0.000 0.966 41 T CB 1.442 70.403 68.868 0.154 0.000 1.054 41 T HN 0.493 nan 8.240 nan 0.000 0.533 42 F N 0.988 120.991 119.950 0.088 0.000 2.539 42 F HA 0.488 5.015 4.527 0.000 0.000 0.328 42 F C -1.135 174.685 175.800 0.033 0.000 1.148 42 F CA -0.719 57.316 58.000 0.058 0.000 0.940 42 F CB 1.523 40.545 39.000 0.036 0.000 1.194 42 F HN 0.701 nan 8.300 nan 0.000 0.438 43 D N 7.663 127.788 120.400 -0.458 0.000 2.823 43 D HA 0.297 4.937 4.640 0.000 0.000 0.255 43 D C -2.862 173.079 176.300 -0.600 0.000 1.257 43 D CA -1.503 52.242 54.000 -0.425 0.000 0.803 43 D CB 1.147 41.888 40.800 -0.098 0.000 1.384 43 D HN 0.104 nan 8.370 nan 0.000 0.541 44 P HA 0.355 nan 4.420 nan 0.000 0.266 44 P C 0.948 177.913 177.300 -0.559 0.000 1.215 44 P CA 0.598 63.298 63.100 -0.666 0.000 0.763 44 P CB 1.100 32.487 31.700 -0.522 0.000 0.806 45 G N 2.720 111.079 108.800 -0.736 0.000 2.259 45 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 45 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 45 G C 0.607 175.327 174.900 -0.300 0.000 1.001 45 G CA -0.105 44.733 45.100 -0.438 0.000 0.627 45 G HN 0.466 nan 8.290 nan 0.000 0.501 46 F N -0.065 119.833 119.950 -0.086 0.000 3.034 46 F HA -0.270 4.257 4.527 0.000 0.000 0.286 46 F C 1.788 177.558 175.800 -0.051 0.000 0.804 46 F CA 1.003 58.966 58.000 -0.062 0.000 1.161 46 F CB -2.249 36.727 39.000 -0.041 0.000 1.317 46 F HN 0.265 nan 8.300 nan 0.000 0.453 47 T N -1.782 112.797 114.554 0.043 0.000 2.929 47 T HA -0.133 4.217 4.350 0.000 0.000 0.271 47 T C 1.555 176.271 174.700 0.026 0.000 1.085 47 T CA 1.766 63.879 62.100 0.020 0.000 1.125 47 T CB -0.083 68.771 68.868 -0.023 0.000 0.874 47 T HN 0.432 nan 8.240 nan 0.000 0.494 48 S N 0.421 116.144 115.700 0.039 0.000 2.578 48 S HA 0.179 4.649 4.470 0.000 0.000 0.231 48 S C 0.313 174.947 174.600 0.057 0.000 0.994 48 S CA -0.340 57.882 58.200 0.036 0.000 0.956 48 S CB 0.727 63.943 63.200 0.026 0.000 0.870 48 S HN 0.312 nan 8.310 nan 0.000 0.494 49 T N 2.599 117.207 114.554 0.091 0.000 2.812 49 T HA 0.587 4.937 4.350 0.000 0.000 0.282 49 T C -0.312 174.409 174.700 0.034 0.000 0.990 49 T CA -0.492 61.657 62.100 0.081 0.000 0.960 49 T CB 1.617 70.577 68.868 0.153 0.000 0.948 49 T HN 0.149 nan 8.240 nan 0.000 0.438 50 A N 2.429 125.253 122.820 0.005 0.000 2.415 50 A HA 0.452 4.772 4.320 0.000 0.000 0.309 50 A C 1.507 179.060 177.584 -0.053 0.000 1.356 50 A CA -0.529 51.501 52.037 -0.012 0.000 0.998 50 A CB -0.137 18.863 19.000 -0.000 0.000 1.145 50 A HN 0.927 nan 8.150 nan 0.000 0.545 51 S N 1.125 116.770 115.700 -0.091 0.000 2.507 51 S HA 0.039 4.509 4.470 0.000 0.000 0.235 51 S C 0.785 175.329 174.600 -0.092 0.000 0.988 51 S CA 0.626 58.733 58.200 -0.155 0.000 0.944 51 S CB -1.417 61.653 63.200 -0.217 0.000 0.762 51 S HN 1.752 nan 8.310 nan 0.000 0.526 52 C N -1.221 118.052 119.300 -0.045 0.000 3.249 52 C HA 0.722 5.182 4.460 0.000 0.000 0.350 52 C C -1.255 173.733 174.990 -0.002 0.000 1.431 52 C CA -1.181 57.823 59.018 -0.024 0.000 1.209 52 C CB 0.940 28.677 27.740 -0.006 0.000 1.546 52 C HN 0.473 nan 8.230 nan 0.000 0.450 53 E N 1.112 121.312 120.200 -0.001 0.000 2.151 53 E HA 0.644 4.994 4.350 0.000 0.000 0.275 53 E C -0.891 175.718 176.600 0.016 0.000 0.936 53 E CA 0.149 56.552 56.400 0.005 0.000 0.777 53 E CB 1.581 31.276 29.700 -0.009 0.000 1.108 53 E HN 0.808 nan 8.360 nan 0.000 0.401 54 S N 3.173 118.894 115.700 0.034 0.000 2.548 54 S HA 0.413 4.883 4.470 0.000 0.000 0.286 54 S C -0.188 174.430 174.600 0.029 0.000 1.098 54 S CA -0.617 57.607 58.200 0.040 0.000 0.930 54 S CB 1.272 64.531 63.200 0.099 0.000 1.070 54 S HN 0.610 nan 8.310 nan 0.000 0.480 55 K N 2.640 123.040 120.400 -0.001 0.000 2.438 55 K HA 0.357 4.677 4.320 0.000 0.000 0.206 55 K C 1.164 177.758 176.600 -0.011 0.000 1.081 55 K CA 0.074 56.353 56.287 -0.012 0.000 1.053 55 K CB 0.251 32.728 32.500 -0.039 0.000 0.908 55 K HN 0.530 nan 8.250 nan 0.000 0.556 56 I N 0.729 121.284 120.570 -0.024 0.000 2.110 56 I HA -0.115 4.055 4.170 0.000 0.000 0.236 56 I C 0.614 176.793 176.117 0.104 0.000 1.068 56 I CA 1.116 62.396 61.300 -0.033 0.000 1.333 56 I CB 0.005 37.859 38.000 -0.243 0.000 1.054 56 I HN -0.074 nan 8.210 nan 0.000 0.402 57 T N 0.790 115.452 114.554 0.180 0.000 2.861 57 T HA 0.439 4.789 4.350 0.000 0.000 0.287 57 T C -1.211 173.611 174.700 0.203 0.000 1.003 57 T CA -0.299 61.950 62.100 0.249 0.000 0.977 57 T CB 2.202 71.286 68.868 0.360 0.000 0.996 57 T HN 0.021 nan 8.240 nan 0.000 0.448 58 F N 3.668 123.634 119.950 0.028 0.000 2.482 58 F HA 0.790 5.317 4.527 0.000 0.000 0.331 58 F C -1.344 174.448 175.800 -0.013 0.000 1.115 58 F CA -0.987 57.012 58.000 -0.000 0.000 0.955 58 F CB 0.821 39.811 39.000 -0.016 0.000 1.136 58 F HN 0.432 nan 8.300 nan 0.000 0.452 59 I N 5.402 125.231 120.570 -1.234 0.000 2.533 59 I HA 0.245 4.415 4.170 0.000 0.000 0.290 59 I C -1.539 173.932 176.117 -1.077 0.000 1.056 59 I CA -0.705 60.058 61.300 -0.895 0.000 1.057 59 I CB 2.001 39.691 38.000 -0.517 0.000 1.240 59 I HN 0.488 nan 8.210 nan 0.000 0.423 60 D N 4.856 124.894 120.400 -0.603 0.000 2.461 60 D HA 0.263 4.903 4.640 0.000 0.000 0.240 60 D C 0.935 177.151 176.300 -0.139 0.000 1.094 60 D CA -0.308 53.536 54.000 -0.260 0.000 0.868 60 D CB 2.028 42.847 40.800 0.032 0.000 1.062 60 D HN 0.744 nan 8.370 nan 0.000 0.530 61 G N 3.302 111.986 108.800 -0.194 0.000 2.418 61 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 61 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 61 G C 1.124 175.989 174.900 -0.058 0.000 1.158 61 G CA 0.533 45.525 45.100 -0.180 0.000 0.771 61 G HN 0.440 nan 8.290 nan 0.000 0.545 62 D N 0.730 121.096 120.400 -0.056 0.000 2.097 62 D HA -0.037 4.603 4.640 0.000 0.000 0.197 62 D C 2.166 178.432 176.300 -0.057 0.000 0.984 62 D CA 0.931 54.905 54.000 -0.043 0.000 0.826 62 D CB -0.188 40.600 40.800 -0.019 0.000 0.973 62 D HN 0.225 nan 8.370 nan 0.000 0.460 63 E N -0.295 119.888 120.200 -0.029 0.000 2.494 63 E HA 0.242 4.592 4.350 0.000 0.000 0.193 63 E C 0.859 177.426 176.600 -0.055 0.000 1.074 63 E CA 0.189 56.582 56.400 -0.012 0.000 0.867 63 E CB -0.126 29.597 29.700 0.039 0.000 0.924 63 E HN 0.263 nan 8.360 nan 0.000 0.502 64 G N 1.396 110.119 108.800 -0.129 0.000 2.366 64 G HA2 -0.253 3.707 3.960 0.000 0.000 0.299 64 G HA3 -0.253 3.707 3.960 0.000 0.000 0.299 64 G C -0.066 174.784 174.900 -0.084 0.000 1.020 64 G CA 0.076 45.031 45.100 -0.240 0.000 1.026 64 G HN 0.173 nan 8.290 nan 0.000 0.512 65 I N -0.049 120.540 120.570 0.032 0.000 2.336 65 I HA 0.552 4.723 4.170 0.000 0.000 0.292 65 I C 0.008 176.145 176.117 0.033 0.000 0.991 65 I CA -1.153 60.179 61.300 0.053 0.000 1.227 65 I CB 1.460 39.550 38.000 0.150 0.000 1.366 65 I HN 0.132 nan 8.210 nan 0.000 0.466 66 L N 8.396 129.625 121.223 0.011 0.000 2.406 66 L HA 0.552 4.893 4.340 0.000 0.000 0.270 66 L C -1.328 175.485 176.870 -0.094 0.000 0.982 66 L CA -0.133 54.682 54.840 -0.041 0.000 0.843 66 L CB 1.267 43.311 42.059 -0.026 0.000 1.225 66 L HN 0.396 nan 8.230 nan 0.000 0.412 67 L N 4.748 125.935 121.223 -0.060 0.000 2.346 67 L HA 0.549 4.889 4.340 0.000 0.000 0.276 67 L C -0.832 175.998 176.870 -0.067 0.000 1.006 67 L CA -0.819 54.013 54.840 -0.013 0.000 0.817 67 L CB 1.687 43.829 42.059 0.138 0.000 1.272 67 L HN 0.495 nan 8.230 nan 0.000 0.421 68 H N 5.236 124.393 119.070 0.145 0.000 2.638 68 H HA 0.362 4.918 4.556 0.000 0.000 0.303 68 H C -0.143 175.248 175.328 0.105 0.000 1.034 68 H CA -0.541 55.584 56.048 0.128 0.000 1.225 68 H CB 1.276 31.119 29.762 0.135 0.000 1.394 68 H HN 0.457 nan 8.280 nan 0.000 0.477 69 R N 2.013 122.589 120.500 0.127 0.000 3.641 69 R HA -0.206 4.134 4.340 0.000 0.000 0.286 69 R C 1.110 177.234 176.300 -0.293 0.000 1.153 69 R CA 0.889 56.958 56.100 -0.052 0.000 0.775 69 R CB -2.146 28.148 30.300 -0.009 0.000 1.215 69 R HN 1.151 nan 8.270 nan 0.000 0.474 70 G N -1.235 107.463 108.800 -0.171 0.000 2.268 70 G HA2 -0.348 3.612 3.960 0.000 0.000 0.240 70 G HA3 -0.348 3.612 3.960 0.000 0.000 0.240 70 G C 0.228 175.017 174.900 -0.185 0.000 1.010 70 G CA 0.216 45.172 45.100 -0.239 0.000 0.618 70 G HN 0.304 nan 8.290 nan 0.000 0.516 71 F N 2.691 122.668 119.950 0.046 0.000 2.445 71 F HA 0.462 4.989 4.527 0.000 0.000 0.359 71 F C -1.610 174.207 175.800 0.028 0.000 1.101 71 F CA -2.115 55.907 58.000 0.037 0.000 1.177 71 F CB 1.083 40.112 39.000 0.048 0.000 1.110 71 F HN -0.117 nan 8.300 nan 0.000 0.522 72 P HA -0.048 nan 4.420 nan 0.000 0.268 72 P C 0.781 178.128 177.300 0.079 0.000 1.205 72 P CA -0.031 63.128 63.100 0.098 0.000 0.771 72 P CB 0.759 32.504 31.700 0.076 0.000 0.858 73 I N 2.548 123.126 120.570 0.014 0.000 2.264 73 I HA -0.245 3.925 4.170 0.000 0.000 0.248 73 I C 1.589 177.720 176.117 0.023 0.000 1.111 73 I CA 1.723 63.036 61.300 0.022 0.000 1.382 73 I CB -0.630 37.347 38.000 -0.038 0.000 1.060 73 I HN 0.363 nan 8.210 nan 0.000 0.418 74 D N -0.033 120.369 120.400 0.004 0.000 2.104 74 D HA -0.230 4.410 4.640 0.000 0.000 0.194 74 D C 2.066 178.365 176.300 -0.001 0.000 0.994 74 D CA 1.526 55.522 54.000 -0.007 0.000 0.830 74 D CB -0.046 40.746 40.800 -0.013 0.000 0.959 74 D HN 0.555 nan 8.370 nan 0.000 0.452 75 Q N -0.083 119.722 119.800 0.008 0.000 2.170 75 Q HA -0.087 4.253 4.340 0.000 0.000 0.203 75 Q C 2.528 178.508 176.000 -0.033 0.000 0.976 75 Q CA 0.640 56.437 55.803 -0.010 0.000 0.858 75 Q CB 0.055 28.794 28.738 0.002 0.000 0.907 75 Q HN 0.354 nan 8.270 nan 0.000 0.433 76 L N -0.084 121.134 121.223 -0.009 0.000 2.095 76 L HA -0.061 4.279 4.340 0.000 0.000 0.204 76 L C 2.475 179.346 176.870 0.001 0.000 1.080 76 L CA 0.796 55.625 54.840 -0.019 0.000 0.759 76 L CB -0.491 41.597 42.059 0.048 0.000 0.914 76 L HN 0.157 nan 8.230 nan 0.000 0.439 77 A N -0.061 122.770 122.820 0.020 0.000 2.015 77 A HA -0.168 4.152 4.320 0.000 0.000 0.219 77 A C 2.373 179.963 177.584 0.010 0.000 1.163 77 A CA 2.098 54.149 52.037 0.023 0.000 0.646 77 A CB -0.672 18.338 19.000 0.017 0.000 0.806 77 A HN 0.522 nan 8.150 nan 0.000 0.448 78 T N -4.214 110.337 114.554 -0.005 0.000 3.033 78 T HA 0.048 4.398 4.350 0.000 0.000 0.248 78 T C 1.144 175.832 174.700 -0.019 0.000 1.040 78 T CA 1.088 63.183 62.100 -0.010 0.000 1.133 78 T CB -0.069 68.790 68.868 -0.015 0.000 0.895 78 T HN 0.213 nan 8.240 nan 0.000 0.465 79 D N 1.151 121.530 120.400 -0.036 0.000 2.323 79 D HA 0.302 4.942 4.640 0.000 0.000 0.218 79 D C 1.405 177.661 176.300 -0.073 0.000 0.973 79 D CA 0.320 54.286 54.000 -0.056 0.000 0.890 79 D CB 0.118 40.873 40.800 -0.075 0.000 1.011 79 D HN 0.390 nan 8.370 nan 0.000 0.499 80 S N -0.088 115.565 115.700 -0.078 0.000 2.552 80 S HA 0.349 4.820 4.470 0.000 0.000 0.271 80 S C -0.139 174.442 174.600 -0.033 0.000 1.168 80 S CA -0.677 57.469 58.200 -0.090 0.000 1.026 80 S CB 0.299 63.431 63.200 -0.114 0.000 1.120 80 S HN 0.320 nan 8.310 nan 0.000 0.514 81 N N -0.813 117.880 118.700 -0.012 0.000 2.525 81 N HA 0.154 4.894 4.740 0.000 0.000 0.270 81 N C -0.072 175.490 175.510 0.087 0.000 1.321 81 N CA -0.576 52.513 53.050 0.064 0.000 0.797 81 N CB 0.607 39.148 38.487 0.089 0.000 1.529 81 N HN 0.590 nan 8.380 nan 0.000 0.491 82 Y N 0.719 121.017 120.300 -0.003 0.000 2.114 82 Y HA -0.151 4.399 4.550 0.000 0.000 0.282 82 Y C 2.242 178.113 175.900 -0.049 0.000 1.165 82 Y CA 1.672 59.717 58.100 -0.090 0.000 1.148 82 Y CB -0.166 38.143 38.460 -0.252 0.000 0.972 82 Y HN 0.618 nan 8.280 nan 0.000 0.504 83 L N 0.553 121.796 121.223 0.034 0.000 2.131 83 L HA -0.177 4.163 4.340 0.000 0.000 0.210 83 L C 2.425 179.495 176.870 0.333 0.000 1.092 83 L CA 2.196 57.133 54.840 0.162 0.000 0.759 83 L CB -0.684 41.559 42.059 0.306 0.000 0.903 83 L HN 0.412 nan 8.230 nan 0.000 0.435 84 E N -1.349 119.029 120.200 0.296 0.000 2.107 84 E HA -0.154 4.196 4.350 0.000 0.000 0.191 84 E C 2.087 178.714 176.600 0.045 0.000 0.982 84 E CA 1.125 57.648 56.400 0.204 0.000 0.809 84 E CB 0.090 29.770 29.700 -0.033 0.000 0.756 84 E HN 0.333 nan 8.360 nan 0.000 0.459 85 V N 0.506 120.378 119.914 -0.070 0.000 2.427 85 V HA -0.307 3.813 4.120 0.000 0.000 0.248 85 V C 2.458 178.436 176.094 -0.192 0.000 1.051 85 V CA 1.487 63.707 62.300 -0.133 0.000 1.048 85 V CB -0.423 31.296 31.823 -0.175 0.000 0.666 85 V HN 0.548 nan 8.190 nan 0.000 0.456 86 C N -0.973 118.154 119.300 -0.288 0.000 2.432 86 C HA -0.202 4.258 4.460 0.000 0.000 0.277 86 C C 2.615 177.505 174.990 -0.167 0.000 1.249 86 C CA 1.302 60.180 59.018 -0.233 0.000 1.725 86 C CB -1.014 26.651 27.740 -0.126 0.000 2.028 86 C HN 0.688 nan 8.230 nan 0.000 0.477 87 Y N 1.328 121.439 120.300 -0.314 0.000 2.165 87 Y HA -0.159 4.391 4.550 0.000 0.000 0.286 87 Y C 2.182 177.909 175.900 -0.287 0.000 1.155 87 Y CA 1.553 59.289 58.100 -0.606 0.000 1.164 87 Y CB -0.371 37.716 38.460 -0.623 0.000 0.978 87 Y HN 0.299 nan 8.280 nan 0.000 0.513 88 I N -0.568 120.009 120.570 0.012 0.000 2.179 88 I HA -0.350 3.820 4.170 0.000 0.000 0.242 88 I C 2.281 178.375 176.117 -0.038 0.000 1.088 88 I CA 1.395 62.738 61.300 0.071 0.000 1.357 88 I CB -0.437 37.658 38.000 0.158 0.000 1.051 88 I HN 0.229 nan 8.210 nan 0.000 0.409 89 L N -0.007 121.159 121.223 -0.095 0.000 2.046 89 L HA -0.210 4.130 4.340 0.000 0.000 0.208 89 L C 2.445 179.217 176.870 -0.163 0.000 1.077 89 L CA 1.322 56.090 54.840 -0.119 0.000 0.747 89 L CB -0.431 41.536 42.059 -0.154 0.000 0.896 89 L HN 0.276 nan 8.230 nan 0.000 0.432 90 L N -0.800 120.282 121.223 -0.234 0.000 2.179 90 L HA -0.111 4.229 4.340 0.000 0.000 0.208 90 L C 1.448 178.111 176.870 -0.346 0.000 1.096 90 L CA 1.227 55.903 54.840 -0.273 0.000 0.779 90 L CB -0.243 41.632 42.059 -0.306 0.000 0.922 90 L HN 0.334 nan 8.230 nan 0.000 0.443 91 N N -1.421 116.993 118.700 -0.475 0.000 2.227 91 N HA 0.137 4.877 4.740 0.000 0.000 0.196 91 N C 1.057 176.442 175.510 -0.209 0.000 1.142 91 N CA 0.646 53.426 53.050 -0.451 0.000 0.887 91 N CB 1.231 39.161 38.487 -0.928 0.000 1.022 91 N HN 0.212 nan 8.380 nan 0.000 0.500 92 G N 0.028 108.747 108.800 -0.135 0.000 2.179 92 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 92 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 92 G C -0.240 174.682 174.900 0.037 0.000 0.977 92 G CA 0.207 45.279 45.100 -0.047 0.000 0.641 92 G HN 0.239 nan 8.290 nan 0.000 0.533 93 E N -0.286 119.991 120.200 0.129 0.000 2.413 93 E HA 0.312 4.662 4.350 0.000 0.000 0.277 93 E C -0.182 176.622 176.600 0.340 0.000 0.958 93 E CA -0.825 55.723 56.400 0.246 0.000 0.779 93 E CB 1.104 30.914 29.700 0.183 0.000 1.278 93 E HN 0.467 nan 8.360 nan 0.000 0.456 94 K N 1.545 122.121 120.400 0.292 0.000 2.379 94 K HA 0.293 4.613 4.320 0.000 0.000 0.284 94 K C -2.241 174.364 176.600 0.009 0.000 1.044 94 K CA -1.289 55.053 56.287 0.091 0.000 0.974 94 K CB 0.070 32.555 32.500 -0.024 0.000 0.962 94 K HN 0.090 nan 8.250 nan 0.000 0.474 95 P HA -0.023 nan 4.420 nan 0.000 0.275 95 P C -0.157 177.002 177.300 -0.235 0.000 1.227 95 P CA -0.183 62.625 63.100 -0.487 0.000 0.781 95 P CB 0.802 31.929 31.700 -0.955 0.000 0.906 96 T N -0.675 113.781 114.554 -0.163 0.000 2.860 96 T HA 0.016 4.366 4.350 0.000 0.000 0.299 96 T C 1.402 176.066 174.700 -0.059 0.000 1.045 96 T CA -0.194 61.859 62.100 -0.079 0.000 1.071 96 T CB 0.715 69.563 68.868 -0.033 0.000 0.985 96 T HN 0.320 nan 8.240 nan 0.000 0.537 97 Q N 0.725 120.507 119.800 -0.030 0.000 2.118 97 Q HA -0.254 4.086 4.340 0.000 0.000 0.211 97 Q C 2.150 178.190 176.000 0.068 0.000 0.998 97 Q CA 2.684 58.498 55.803 0.019 0.000 0.872 97 Q CB -0.512 28.231 28.738 0.009 0.000 0.925 97 Q HN 0.959 nan 8.270 nan 0.000 0.414 98 E N -0.776 119.445 120.200 0.034 0.000 2.051 98 E HA -0.249 4.101 4.350 0.000 0.000 0.192 98 E C 2.044 178.669 176.600 0.042 0.000 0.991 98 E CA 1.269 57.693 56.400 0.039 0.000 0.799 98 E CB -0.105 29.612 29.700 0.028 0.000 0.748 98 E HN 0.577 nan 8.360 nan 0.000 0.449 99 Q N -0.744 119.060 119.800 0.008 0.000 2.124 99 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 99 Q C 1.948 177.932 176.000 -0.027 0.000 0.977 99 Q CA 1.702 57.496 55.803 -0.015 0.000 0.850 99 Q CB -0.242 28.416 28.738 -0.133 0.000 0.901 99 Q HN 0.454 nan 8.270 nan 0.000 0.429 100 Y N 1.591 121.782 120.300 -0.182 0.000 2.220 100 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 100 Y C 1.595 177.545 175.900 0.082 0.000 1.129 100 Y CA 1.426 59.477 58.100 -0.082 0.000 1.161 100 Y CB 0.136 38.523 38.460 -0.121 0.000 0.997 100 Y HN 0.078 nan 8.280 nan 0.000 0.522 101 D N 0.372 120.812 120.400 0.066 0.000 2.084 101 D HA -0.187 4.453 4.640 0.000 0.000 0.194 101 D C 1.950 178.231 176.300 -0.032 0.000 0.990 101 D CA 1.850 55.853 54.000 0.005 0.000 0.826 101 D CB -0.322 40.510 40.800 0.054 0.000 0.971 101 D HN 0.535 nan 8.370 nan 0.000 0.453 102 E N -0.421 119.794 120.200 0.026 0.000 2.085 102 E HA -0.170 4.180 4.350 0.000 0.000 0.194 102 E C 1.942 178.579 176.600 0.062 0.000 0.994 102 E CA 0.477 56.898 56.400 0.036 0.000 0.801 102 E CB -0.188 29.559 29.700 0.079 0.000 0.743 102 E HN 0.191 nan 8.360 nan 0.000 0.453 103 F N 2.042 121.976 119.950 -0.027 0.000 2.075 103 F HA -0.197 4.330 4.527 0.000 0.000 0.297 103 F C 2.285 178.052 175.800 -0.054 0.000 1.113 103 F CA 1.733 59.770 58.000 0.061 0.000 1.218 103 F CB -0.141 38.954 39.000 0.159 0.000 0.984 103 F HN -0.231 nan 8.300 nan 0.000 0.472 104 K N -0.561 119.679 120.400 -0.266 0.000 2.147 104 K HA -0.136 4.184 4.320 0.000 0.000 0.205 104 K C 1.847 178.301 176.600 -0.242 0.000 1.049 104 K CA 1.878 57.961 56.287 -0.342 0.000 0.936 104 K CB -0.332 31.942 32.500 -0.377 0.000 0.722 104 K HN 0.296 nan 8.250 nan 0.000 0.446 105 T N -0.370 114.066 114.554 -0.196 0.000 2.812 105 T HA -0.082 4.268 4.350 0.000 0.000 0.264 105 T C 1.643 176.176 174.700 -0.279 0.000 1.042 105 T CA 1.722 63.715 62.100 -0.178 0.000 1.140 105 T CB -0.285 68.508 68.868 -0.125 0.000 0.870 105 T HN 0.309 nan 8.240 nan 0.000 0.445 106 T N 1.823 116.145 114.554 -0.386 0.000 2.857 106 T HA -0.019 4.331 4.350 0.000 0.000 0.266 106 T C 2.202 176.500 174.700 -0.670 0.000 1.048 106 T CA 0.625 62.314 62.100 -0.685 0.000 1.139 106 T CB -0.409 67.819 68.868 -1.068 0.000 0.874 106 T HN 0.140 nan 8.240 nan 0.000 0.455 107 V N 1.731 121.394 119.914 -0.418 0.000 2.270 107 V HA -0.175 3.945 4.120 0.000 0.000 0.245 107 V C 2.820 178.820 176.094 -0.156 0.000 1.043 107 V CA 1.977 64.150 62.300 -0.213 0.000 1.014 107 V CB -1.197 30.493 31.823 -0.221 0.000 0.645 107 V HN 0.487 nan 8.190 nan 0.000 0.447 108 T N 0.632 115.090 114.554 -0.160 0.000 2.737 108 T HA -0.136 4.215 4.350 0.000 0.000 0.269 108 T C 1.736 176.392 174.700 -0.073 0.000 1.040 108 T CA 1.164 63.208 62.100 -0.092 0.000 1.142 108 T CB -0.242 68.577 68.868 -0.082 0.000 0.861 108 T HN 0.114 nan 8.240 nan 0.000 0.456 109 L N 0.505 121.645 121.223 -0.139 0.000 2.552 109 L HA 0.045 4.385 4.340 0.000 0.000 0.227 109 L C 0.922 177.907 176.870 0.191 0.000 1.146 109 L CA 1.492 56.304 54.840 -0.047 0.000 0.858 109 L CB -0.832 41.156 42.059 -0.119 0.000 0.969 109 L HN 0.361 nan 8.230 nan 0.000 0.451 110 H N -1.826 117.207 119.070 -0.062 0.000 2.510 110 H HA 0.170 4.726 4.556 0.000 0.000 0.266 110 H C 1.836 177.145 175.328 -0.031 0.000 1.146 110 H CA 0.247 56.267 56.048 -0.047 0.000 0.993 110 H CB -0.097 29.635 29.762 -0.050 0.000 1.727 110 H HN 0.187 nan 8.280 nan 0.000 0.590 111 T N -2.567 112.037 114.554 0.082 0.000 2.812 111 T HA -0.004 4.346 4.350 0.000 0.000 0.264 111 T C 1.217 175.931 174.700 0.023 0.000 1.042 111 T CA 0.317 62.435 62.100 0.030 0.000 1.140 111 T CB 0.206 69.073 68.868 -0.001 0.000 0.870 111 T HN 0.093 nan 8.240 nan 0.000 0.445 112 M N 2.113 121.742 119.600 0.049 0.000 2.252 112 M HA 0.344 4.824 4.480 0.000 0.000 0.333 112 M C 0.186 176.521 176.300 0.058 0.000 1.111 112 M CA -0.258 55.077 55.300 0.059 0.000 1.140 112 M CB 0.512 33.173 32.600 0.102 0.000 1.538 112 M HN 0.415 nan 8.290 nan 0.000 0.448 113 I N -0.846 119.749 120.570 0.041 0.000 2.460 113 I HA 0.346 4.516 4.170 0.000 0.000 0.298 113 I C 0.230 176.409 176.117 0.104 0.000 0.989 113 I CA -0.903 60.454 61.300 0.094 0.000 1.173 113 I CB 1.237 39.253 38.000 0.026 0.000 1.338 113 I HN 0.549 nan 8.210 nan 0.000 0.456 114 H N 5.743 124.834 119.070 0.034 0.000 3.167 114 H HA -0.027 4.529 4.556 0.000 0.000 0.306 114 H C 0.674 175.959 175.328 -0.073 0.000 0.965 114 H CA 0.786 56.811 56.048 -0.039 0.000 1.408 114 H CB 1.014 30.673 29.762 -0.173 0.000 1.406 114 H HN 0.770 nan 8.280 nan 0.000 0.576 115 E N 3.921 124.103 120.200 -0.031 0.000 2.219 115 E HA -0.247 4.103 4.350 0.000 0.000 0.198 115 E C 1.751 178.436 176.600 0.140 0.000 0.998 115 E CA 1.063 57.495 56.400 0.053 0.000 0.818 115 E CB 0.133 29.839 29.700 0.010 0.000 0.741 115 E HN 0.641 nan 8.360 nan 0.000 0.477 116 Q N 0.553 120.555 119.800 0.337 0.000 2.119 116 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 116 Q C 2.092 178.047 176.000 -0.075 0.000 0.972 116 Q CA 0.867 56.804 55.803 0.224 0.000 0.847 116 Q CB -0.193 28.768 28.738 0.373 0.000 0.903 116 Q HN 0.330 nan 8.270 nan 0.000 0.433 117 I N -0.350 119.974 120.570 -0.410 0.000 2.454 117 I HA -0.245 3.926 4.170 0.000 0.000 0.254 117 I C 1.684 177.743 176.117 -0.097 0.000 1.156 117 I CA 1.350 62.242 61.300 -0.679 0.000 1.433 117 I CB -0.369 37.218 38.000 -0.688 0.000 1.082 117 I HN 0.165 nan 8.210 nan 0.000 0.432 118 T N 0.056 114.653 114.554 0.072 0.000 2.867 118 T HA -0.156 4.194 4.350 0.000 0.000 0.268 118 T C 1.998 176.962 174.700 0.440 0.000 1.057 118 T CA 0.988 63.255 62.100 0.278 0.000 1.136 118 T CB -0.224 68.755 68.868 0.184 0.000 0.874 118 T HN 0.281 nan 8.240 nan 0.000 0.466 119 R N 0.416 121.084 120.500 0.280 0.000 2.235 119 R HA 0.150 4.490 4.340 0.000 0.000 0.213 119 R C 2.056 178.536 176.300 0.299 0.000 1.059 119 R CA 0.534 56.809 56.100 0.292 0.000 0.997 119 R CB -0.305 30.074 30.300 0.132 0.000 0.884 119 R HN 0.365 nan 8.270 nan 0.000 0.462 120 L N -0.507 120.841 121.223 0.208 0.000 2.141 120 L HA -0.144 4.196 4.340 0.000 0.000 0.209 120 L C 1.707 178.696 176.870 0.198 0.000 1.094 120 L CA 1.155 56.082 54.840 0.146 0.000 0.763 120 L CB -0.339 41.732 42.059 0.021 0.000 0.908 120 L HN 0.190 nan 8.230 nan 0.000 0.437 121 F N -0.552 119.422 119.950 0.040 0.000 2.161 121 F HA -0.239 4.288 4.527 0.000 0.000 0.300 121 F C 2.612 178.157 175.800 -0.426 0.000 1.089 121 F CA 1.311 59.130 58.000 -0.303 0.000 1.282 121 F CB -0.486 38.252 39.000 -0.436 0.000 1.010 121 F HN 0.177 nan 8.300 nan 0.000 0.485 122 H N -1.136 118.007 119.070 0.122 0.000 2.561 122 H HA 0.106 4.662 4.556 0.000 0.000 0.278 122 H C 1.924 177.373 175.328 0.202 0.000 1.014 122 H CA 0.872 57.047 56.048 0.212 0.000 1.211 122 H CB -0.063 29.803 29.762 0.172 0.000 1.365 122 H HN 0.292 nan 8.280 nan 0.000 0.594 123 A N 0.373 123.331 122.820 0.231 0.000 2.308 123 A HA 0.169 4.489 4.320 0.000 0.000 0.217 123 A C 0.138 177.698 177.584 -0.039 0.000 1.216 123 A CA -0.296 51.783 52.037 0.071 0.000 0.864 123 A CB -0.075 18.904 19.000 -0.036 0.000 0.902 123 A HN 0.010 nan 8.150 nan 0.000 0.499 124 F N 0.448 120.424 119.950 0.043 0.000 2.385 124 F HA 0.506 5.033 4.527 0.000 0.000 0.336 124 F C 0.906 176.839 175.800 0.222 0.000 1.100 124 F CA -0.738 57.305 58.000 0.073 0.000 1.116 124 F CB 0.918 39.910 39.000 -0.014 0.000 1.166 124 F HN -0.031 nan 8.300 nan 0.000 0.511 125 R N 2.441 123.128 120.500 0.312 0.000 2.538 125 R HA 0.044 4.384 4.340 0.000 0.000 0.282 125 R C 1.290 177.757 176.300 0.277 0.000 1.009 125 R CA -0.107 56.131 56.100 0.231 0.000 1.063 125 R CB 0.337 30.726 30.300 0.148 0.000 0.945 125 R HN 0.495 nan 8.270 nan 0.000 0.414 126 R N 2.215 122.790 120.500 0.124 0.000 2.139 126 R HA -0.164 4.176 4.340 0.000 0.000 0.243 126 R C 0.715 177.002 176.300 -0.021 0.000 1.145 126 R CA 1.710 57.748 56.100 -0.102 0.000 0.976 126 R CB -0.376 29.787 30.300 -0.228 0.000 0.866 126 R HN 0.783 nan 8.270 nan 0.000 0.449 127 D N 0.003 120.424 120.400 0.034 0.000 2.336 127 D HA -0.006 4.634 4.640 0.000 0.000 0.229 127 D C -0.252 176.102 176.300 0.090 0.000 1.061 127 D CA -0.009 54.015 54.000 0.039 0.000 0.875 127 D CB 0.039 40.859 40.800 0.033 0.000 0.904 127 D HN -0.149 nan 8.370 nan 0.000 0.525 128 S N 0.633 116.425 115.700 0.154 0.000 2.579 128 S HA -0.038 4.432 4.470 0.000 0.000 0.275 128 S C 0.176 174.878 174.600 0.169 0.000 1.345 128 S CA -0.452 57.866 58.200 0.197 0.000 1.031 128 S CB 0.885 64.249 63.200 0.275 0.000 0.892 128 S HN 0.351 nan 8.310 nan 0.000 0.529 129 H N 4.703 123.831 119.070 0.097 0.000 2.848 129 H HA 0.104 4.661 4.556 0.000 0.000 0.317 129 H C -1.638 173.666 175.328 -0.040 0.000 1.046 129 H CA -1.814 54.269 56.048 0.057 0.000 1.470 129 H CB 0.925 30.770 29.762 0.138 0.000 1.483 129 H HN 0.319 nan 8.280 nan 0.000 0.548 130 P HA -0.202 nan 4.420 nan 0.000 0.220 130 P C 1.443 178.729 177.300 -0.024 0.000 1.144 130 P CA 0.979 64.125 63.100 0.077 0.000 0.800 130 P CB 0.242 31.972 31.700 0.050 0.000 0.772 131 M N -0.039 119.556 119.600 -0.008 0.000 2.349 131 M HA 0.108 4.588 4.480 0.000 0.000 0.266 131 M C 2.030 177.793 176.300 -0.895 0.000 1.076 131 M CA 1.231 56.114 55.300 -0.695 0.000 1.126 131 M CB -1.079 30.716 32.600 -1.341 0.000 1.392 131 M HN -0.112 nan 8.290 nan 0.000 0.440 132 A N -1.207 121.259 122.820 -0.590 0.000 1.970 132 A HA 0.007 4.327 4.320 0.000 0.000 0.216 132 A C 2.044 179.527 177.584 -0.168 0.000 1.170 132 A CA 1.440 53.353 52.037 -0.206 0.000 0.645 132 A CB -0.878 18.197 19.000 0.125 0.000 0.816 132 A HN 0.316 nan 8.150 nan 0.000 0.447 133 V N -0.630 119.111 119.914 -0.288 0.000 2.427 133 V HA -0.244 3.876 4.120 0.000 0.000 0.248 133 V C 2.524 178.240 176.094 -0.630 0.000 1.051 133 V CA 2.168 64.043 62.300 -0.708 0.000 1.048 133 V CB -0.657 30.823 31.823 -0.572 0.000 0.666 133 V HN 0.607 nan 8.190 nan 0.000 0.456 134 M N -0.242 119.132 119.600 -0.377 0.000 2.117 134 M HA -0.153 4.327 4.480 0.000 0.000 0.262 134 M C 2.104 178.269 176.300 -0.224 0.000 1.065 134 M CA 1.954 57.090 55.300 -0.272 0.000 1.114 134 M CB -0.782 31.694 32.600 -0.207 0.000 1.361 134 M HN 0.389 nan 8.290 nan 0.000 0.408 135 C N -0.431 118.741 119.300 -0.212 0.000 2.446 135 C HA 0.017 4.477 4.460 0.000 0.000 0.277 135 C C 2.729 177.691 174.990 -0.046 0.000 1.275 135 C CA 0.864 59.828 59.018 -0.090 0.000 1.727 135 C CB -1.929 25.803 27.740 -0.014 0.000 2.010 135 C HN 0.753 nan 8.230 nan 0.000 0.486 136 G N 0.720 109.491 108.800 -0.048 0.000 2.421 136 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 136 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 136 G C 1.412 176.308 174.900 -0.006 0.000 1.171 136 G CA 0.769 45.926 45.100 0.096 0.000 0.775 136 G HN 0.378 nan 8.290 nan 0.000 0.543 137 I N 1.368 121.777 120.570 -0.269 0.000 2.202 137 I HA -0.104 4.066 4.170 0.000 0.000 0.242 137 I C 2.904 178.932 176.117 -0.148 0.000 1.091 137 I CA 1.513 62.618 61.300 -0.326 0.000 1.368 137 I CB -1.517 36.094 38.000 -0.648 0.000 1.058 137 I HN 0.117 nan 8.210 nan 0.000 0.410 138 T N 0.744 115.239 114.554 -0.099 0.000 2.821 138 T HA -0.078 4.272 4.350 0.000 0.000 0.267 138 T C 1.841 176.560 174.700 0.032 0.000 1.046 138 T CA 1.375 63.467 62.100 -0.013 0.000 1.139 138 T CB -0.631 68.247 68.868 0.017 0.000 0.871 138 T HN 0.523 nan 8.240 nan 0.000 0.454 139 G N 0.472 109.288 108.800 0.026 0.000 2.559 139 G HA2 0.146 4.106 3.960 0.000 0.000 0.216 139 G HA3 0.146 4.106 3.960 0.000 0.000 0.216 139 G C 1.395 176.337 174.900 0.069 0.000 1.126 139 G CA 0.663 45.797 45.100 0.056 0.000 0.778 139 G HN 0.577 nan 8.290 nan 0.000 0.543 140 A N -0.094 122.763 122.820 0.062 0.000 2.252 140 A HA 0.442 4.762 4.320 0.000 0.000 0.213 140 A C 2.140 179.816 177.584 0.153 0.000 1.188 140 A CA -0.134 51.970 52.037 0.111 0.000 0.863 140 A CB -0.028 19.058 19.000 0.143 0.000 0.893 140 A HN 0.283 nan 8.150 nan 0.000 0.495 141 L N -0.422 120.822 121.223 0.034 0.000 2.043 141 L HA -0.267 4.073 4.340 0.000 0.000 0.212 141 L C 3.031 179.807 176.870 -0.156 0.000 1.075 141 L CA 1.348 56.125 54.840 -0.106 0.000 0.752 141 L CB -0.579 41.289 42.059 -0.318 0.000 0.891 141 L HN 0.444 nan 8.230 nan 0.000 0.432 142 A N -0.016 122.787 122.820 -0.028 0.000 2.032 142 A HA -0.215 4.105 4.320 0.000 0.000 0.221 142 A C 2.481 180.092 177.584 0.046 0.000 1.165 142 A CA 1.839 53.952 52.037 0.126 0.000 0.645 142 A CB -0.604 18.557 19.000 0.267 0.000 0.807 142 A HN 0.454 nan 8.150 nan 0.000 0.453 143 A N -1.580 121.211 122.820 -0.049 0.000 2.014 143 A HA 0.182 4.502 4.320 0.000 0.000 0.218 143 A C 1.824 179.187 177.584 -0.368 0.000 1.163 143 A CA 1.248 53.152 52.037 -0.221 0.000 0.652 143 A CB -0.509 18.253 19.000 -0.398 0.000 0.808 143 A HN 0.485 nan 8.150 nan 0.000 0.449 144 F N -2.529 117.228 119.950 -0.321 0.000 2.317 144 F HA 0.122 4.649 4.527 0.000 0.000 0.290 144 F C 0.663 175.963 175.800 -0.833 0.000 1.075 144 F CA 0.481 58.112 58.000 -0.615 0.000 1.380 144 F CB -0.160 38.304 39.000 -0.892 0.000 1.093 144 F HN 0.153 nan 8.300 nan 0.000 0.524 145 Y N 0.860 121.004 120.300 -0.261 0.000 2.845 145 Y HA 0.144 4.694 4.550 0.000 0.000 0.385 145 Y C 1.205 176.997 175.900 -0.181 0.000 1.133 145 Y CA -1.306 56.596 58.100 -0.329 0.000 1.660 145 Y CB -1.723 36.509 38.460 -0.380 0.000 1.683 145 Y HN 0.197 nan 8.280 nan 0.000 0.503 146 H N -2.265 116.858 119.070 0.088 0.000 2.545 146 H HA -0.062 4.495 4.556 0.000 0.000 0.282 146 H C 0.950 176.333 175.328 0.092 0.000 1.020 146 H CA 1.133 57.227 56.048 0.077 0.000 1.243 146 H CB -0.220 29.540 29.762 -0.003 0.000 1.377 146 H HN 0.333 nan 8.280 nan 0.000 0.581 147 D N 0.490 120.993 120.400 0.172 0.000 2.340 147 D HA -0.040 4.600 4.640 0.000 0.000 0.220 147 D C 0.623 176.803 176.300 -0.201 0.000 1.039 147 D CA 0.598 54.672 54.000 0.122 0.000 0.866 147 D CB -0.303 40.575 40.800 0.131 0.000 0.913 147 D HN 0.450 nan 8.370 nan 0.000 0.523 148 S N -0.064 115.537 115.700 -0.164 0.000 2.422 148 S HA 0.353 4.823 4.470 0.000 0.000 0.226 148 S C 0.672 175.253 174.600 -0.032 0.000 1.242 148 S CA -0.748 57.194 58.200 -0.429 0.000 1.231 148 S CB -0.648 62.465 63.200 -0.146 0.000 1.067 148 S HN 0.178 nan 8.310 nan 0.000 0.462 149 L N -0.178 121.125 121.223 0.134 0.000 2.664 149 L HA 0.389 4.729 4.340 0.000 0.000 0.233 149 L C 0.392 177.430 176.870 0.280 0.000 1.113 149 L CA -0.111 54.860 54.840 0.217 0.000 0.896 149 L CB 0.038 42.231 42.059 0.224 0.000 1.163 149 L HN 0.343 nan 8.230 nan 0.000 0.497 150 D N 1.316 122.007 120.400 0.484 0.000 2.402 150 D HA 0.083 4.723 4.640 0.000 0.000 0.235 150 D C 1.367 177.802 176.300 0.225 0.000 1.226 150 D CA -0.020 54.154 54.000 0.289 0.000 0.918 150 D CB 1.411 42.276 40.800 0.108 0.000 1.043 150 D HN 0.025 nan 8.370 nan 0.000 0.506 151 V N 2.547 122.586 119.914 0.208 0.000 2.490 151 V HA -0.193 3.927 4.120 0.000 0.000 0.250 151 V C 1.891 178.014 176.094 0.049 0.000 1.061 151 V CA 1.619 64.013 62.300 0.157 0.000 1.064 151 V CB -0.736 31.299 31.823 0.353 0.000 0.670 151 V HN 0.350 nan 8.190 nan 0.000 0.461 152 N N 1.785 120.541 118.700 0.094 0.000 2.244 152 N HA -0.134 4.606 4.740 0.000 0.000 0.183 152 N C 0.892 176.402 175.510 0.001 0.000 1.016 152 N CA 1.038 54.123 53.050 0.059 0.000 0.866 152 N CB -0.738 37.775 38.487 0.043 0.000 0.980 152 N HN 0.836 nan 8.380 nan 0.000 0.430 153 N N 0.487 119.166 118.700 -0.034 0.000 2.431 153 N HA 0.037 4.777 4.740 0.000 0.000 0.265 153 N C -1.664 173.832 175.510 -0.025 0.000 1.184 153 N CA -1.341 51.653 53.050 -0.093 0.000 0.943 153 N CB 1.193 39.481 38.487 -0.332 0.000 1.080 153 N HN 0.120 nan 8.380 nan 0.000 0.477 154 P HA -0.166 nan 4.420 nan 0.000 0.215 154 P C 0.620 177.961 177.300 0.067 0.000 1.153 154 P CA 1.360 64.468 63.100 0.013 0.000 0.853 154 P CB 0.271 31.977 31.700 0.009 0.000 0.788 155 R N -1.326 119.228 120.500 0.089 0.000 2.115 155 R HA -0.087 4.254 4.340 0.000 0.000 0.226 155 R C 2.500 178.961 176.300 0.268 0.000 1.100 155 R CA 1.001 57.198 56.100 0.162 0.000 0.980 155 R CB -1.187 29.206 30.300 0.155 0.000 0.875 155 R HN 0.309 nan 8.270 nan 0.000 0.445 156 H N 0.299 119.420 119.070 0.085 0.000 2.457 156 H HA 0.038 4.595 4.556 0.000 0.000 0.294 156 H C 1.740 177.131 175.328 0.105 0.000 1.064 156 H CA 1.163 57.270 56.048 0.098 0.000 1.330 156 H CB 0.111 29.927 29.762 0.091 0.000 1.395 156 H HN 0.124 nan 8.280 nan 0.000 0.541 157 R N 0.166 120.799 120.500 0.223 0.000 2.090 157 R HA -0.081 4.259 4.340 0.000 0.000 0.228 157 R C 2.181 178.583 176.300 0.171 0.000 1.110 157 R CA 0.936 57.162 56.100 0.210 0.000 0.973 157 R CB 0.001 30.362 30.300 0.101 0.000 0.869 157 R HN 0.414 nan 8.270 nan 0.000 0.440 158 E N 1.750 122.057 120.200 0.178 0.000 2.023 158 E HA -0.222 4.128 4.350 0.000 0.000 0.196 158 E C 1.964 178.771 176.600 0.344 0.000 1.003 158 E CA 1.508 58.053 56.400 0.242 0.000 0.809 158 E CB -0.093 29.786 29.700 0.299 0.000 0.755 158 E HN 0.269 nan 8.360 nan 0.000 0.449 159 I N 1.337 122.077 120.570 0.284 0.000 2.127 159 I HA -0.305 3.865 4.170 0.000 0.000 0.241 159 I C 2.831 179.063 176.117 0.192 0.000 1.075 159 I CA 1.398 62.846 61.300 0.246 0.000 1.334 159 I CB -0.575 37.501 38.000 0.127 0.000 1.040 159 I HN 0.159 nan 8.210 nan 0.000 0.405 160 A N 0.803 123.678 122.820 0.093 0.000 1.883 160 A HA -0.210 4.110 4.320 0.000 0.000 0.217 160 A C 2.562 180.132 177.584 -0.022 0.000 1.186 160 A CA 2.197 54.209 52.037 -0.041 0.000 0.624 160 A CB -1.032 17.780 19.000 -0.313 0.000 0.822 160 A HN 0.464 nan 8.150 nan 0.000 0.444 161 A N -1.176 121.642 122.820 -0.003 0.000 1.865 161 A HA -0.049 4.271 4.320 0.000 0.000 0.217 161 A C 1.965 179.542 177.584 -0.011 0.000 1.191 161 A CA 1.712 53.723 52.037 -0.042 0.000 0.623 161 A CB -0.833 18.111 19.000 -0.092 0.000 0.826 161 A HN 0.455 nan 8.150 nan 0.000 0.444 162 F N -0.071 119.940 119.950 0.100 0.000 2.171 162 F HA -0.116 4.411 4.527 0.000 0.000 0.300 162 F C 2.544 178.405 175.800 0.102 0.000 1.090 162 F CA 1.566 59.625 58.000 0.099 0.000 1.293 162 F CB -0.368 38.707 39.000 0.124 0.000 1.013 162 F HN 0.136 nan 8.300 nan 0.000 0.486 163 R N 0.017 120.669 120.500 0.254 0.000 2.070 163 R HA -0.153 4.187 4.340 0.000 0.000 0.232 163 R C 2.249 178.610 176.300 0.102 0.000 1.138 163 R CA 1.642 57.793 56.100 0.085 0.000 0.936 163 R CB -0.875 29.398 30.300 -0.046 0.000 0.839 163 R HN 0.269 nan 8.270 nan 0.000 0.429 164 L N 0.450 121.770 121.223 0.162 0.000 2.012 164 L HA -0.233 4.107 4.340 0.000 0.000 0.210 164 L C 2.429 179.384 176.870 0.141 0.000 1.073 164 L CA 0.804 55.738 54.840 0.157 0.000 0.748 164 L CB -0.512 41.630 42.059 0.138 0.000 0.891 164 L HN 0.178 nan 8.230 nan 0.000 0.431 165 L N -0.494 120.813 121.223 0.141 0.000 1.971 165 L HA -0.265 4.075 4.340 0.000 0.000 0.215 165 L C 2.667 179.665 176.870 0.213 0.000 1.072 165 L CA 2.041 56.986 54.840 0.174 0.000 0.758 165 L CB -0.647 41.484 42.059 0.120 0.000 0.889 165 L HN 0.155 nan 8.230 nan 0.000 0.433 166 S N -0.886 114.916 115.700 0.171 0.000 2.368 166 S HA -0.146 4.324 4.470 0.000 0.000 0.224 166 S C 1.795 176.421 174.600 0.043 0.000 1.029 166 S CA 1.369 59.637 58.200 0.113 0.000 0.988 166 S CB -0.192 63.080 63.200 0.121 0.000 0.838 166 S HN 0.444 nan 8.310 nan 0.000 0.462 167 K N 0.505 120.933 120.400 0.047 0.000 2.305 167 K HA 0.178 4.499 4.320 0.000 0.000 0.199 167 K C 1.884 178.486 176.600 0.004 0.000 1.047 167 K CA 0.397 56.690 56.287 0.011 0.000 0.976 167 K CB -0.109 32.395 32.500 0.007 0.000 0.765 167 K HN 0.210 nan 8.250 nan 0.000 0.474 168 M N 1.379 121.001 119.600 0.037 0.000 2.082 168 M HA -0.112 4.368 4.480 0.000 0.000 0.258 168 M C -0.835 175.445 176.300 -0.033 0.000 1.069 168 M CA 1.663 56.980 55.300 0.028 0.000 1.102 168 M CB -1.899 30.745 32.600 0.074 0.000 1.336 168 M HN -0.012 nan 8.290 nan 0.000 0.404 169 P HA -0.081 nan 4.420 nan 0.000 0.220 169 P C 1.276 178.561 177.300 -0.024 0.000 1.148 169 P CA 1.381 64.402 63.100 -0.131 0.000 0.803 169 P CB -0.390 31.096 31.700 -0.358 0.000 0.782 170 T N 0.048 114.549 114.554 -0.089 0.000 2.777 170 T HA -0.040 4.310 4.350 0.000 0.000 0.266 170 T C 2.051 176.633 174.700 -0.197 0.000 1.040 170 T CA 1.399 63.414 62.100 -0.141 0.000 1.141 170 T CB -0.597 68.193 68.868 -0.131 0.000 0.868 170 T HN 0.098 nan 8.240 nan 0.000 0.444 171 M N 0.848 120.379 119.600 -0.114 0.000 2.200 171 M HA 0.085 4.565 4.480 0.000 0.000 0.265 171 M C 2.870 179.138 176.300 -0.052 0.000 1.066 171 M CA 1.158 56.418 55.300 -0.068 0.000 1.127 171 M CB -0.455 32.167 32.600 0.036 0.000 1.379 171 M HN 0.297 nan 8.290 nan 0.000 0.420 172 A N 0.774 123.584 122.820 -0.017 0.000 1.877 172 A HA -0.080 4.240 4.320 0.000 0.000 0.216 172 A C 2.382 180.001 177.584 0.058 0.000 1.186 172 A CA 2.056 54.114 52.037 0.035 0.000 0.620 172 A CB -0.995 18.032 19.000 0.044 0.000 0.822 172 A HN 0.481 nan 8.150 nan 0.000 0.443 173 A N -0.948 121.907 122.820 0.058 0.000 1.969 173 A HA -0.069 4.251 4.320 0.000 0.000 0.218 173 A C 2.227 179.679 177.584 -0.220 0.000 1.169 173 A CA 1.743 53.714 52.037 -0.109 0.000 0.635 173 A CB -0.509 18.361 19.000 -0.216 0.000 0.810 173 A HN 0.541 nan 8.150 nan 0.000 0.445 174 M N -1.311 118.034 119.600 -0.425 0.000 2.175 174 M HA -0.154 4.326 4.480 0.000 0.000 0.264 174 M C 2.261 178.288 176.300 -0.455 0.000 1.063 174 M CA 1.069 55.839 55.300 -0.884 0.000 1.119 174 M CB -0.528 31.038 32.600 -1.722 0.000 1.377 174 M HN 0.539 nan 8.290 nan 0.000 0.415 175 C N -0.705 118.516 119.300 -0.131 0.000 2.413 175 C HA -0.213 4.247 4.460 0.000 0.000 0.276 175 C C 2.619 177.686 174.990 0.127 0.000 1.248 175 C CA 0.919 59.998 59.018 0.100 0.000 1.742 175 C CB -1.002 26.782 27.740 0.073 0.000 2.017 175 C HN 0.566 nan 8.230 nan 0.000 0.481 176 Y N 1.653 121.915 120.300 -0.063 0.000 2.133 176 Y HA -0.157 4.393 4.550 0.000 0.000 0.287 176 Y C 2.479 178.356 175.900 -0.040 0.000 1.134 176 Y CA 1.463 59.516 58.100 -0.078 0.000 1.133 176 Y CB -0.200 38.158 38.460 -0.170 0.000 0.987 176 Y HN 0.053 nan 8.280 nan 0.000 0.502 177 K N 0.040 120.312 120.400 -0.214 0.000 2.074 177 K HA -0.286 4.034 4.320 0.000 0.000 0.209 177 K C 1.963 178.523 176.600 -0.067 0.000 1.048 177 K CA 2.017 58.185 56.287 -0.197 0.000 0.926 177 K CB -1.190 31.346 32.500 0.061 0.000 0.713 177 K HN 0.541 nan 8.250 nan 0.000 0.444 178 Y N 1.855 122.180 120.300 0.041 0.000 2.242 178 Y HA -0.237 4.313 4.550 0.000 0.000 0.291 178 Y C 2.467 178.336 175.900 -0.051 0.000 1.137 178 Y CA 1.932 60.061 58.100 0.049 0.000 1.181 178 Y CB -0.084 38.503 38.460 0.212 0.000 0.989 178 Y HN 0.194 nan 8.280 nan 0.000 0.527 179 S N 0.038 115.714 115.700 -0.040 0.000 2.474 179 S HA -0.141 4.329 4.470 0.000 0.000 0.235 179 S C 1.492 175.971 174.600 -0.202 0.000 0.997 179 S CA 1.129 59.268 58.200 -0.103 0.000 0.949 179 S CB -1.022 62.177 63.200 -0.001 0.000 0.766 179 S HN 0.677 nan 8.310 nan 0.000 0.517 180 I N -3.918 116.473 120.570 -0.299 0.000 4.227 180 I HA 0.607 4.777 4.170 0.000 0.000 0.334 180 I C 1.290 177.261 176.117 -0.244 0.000 1.341 180 I CA 0.062 61.194 61.300 -0.279 0.000 1.123 180 I CB 0.153 37.923 38.000 -0.382 0.000 1.097 180 I HN 0.284 nan 8.210 nan 0.000 0.399 181 G N 1.452 110.086 108.800 -0.276 0.000 2.132 181 G HA2 -0.228 3.733 3.960 0.000 0.000 0.234 181 G HA3 -0.228 3.733 3.960 0.000 0.000 0.234 181 G C -0.099 174.681 174.900 -0.200 0.000 0.989 181 G CA -0.006 44.948 45.100 -0.243 0.000 0.676 181 G HN 0.575 nan 8.290 nan 0.000 0.522 182 Q N 0.506 120.183 119.800 -0.204 0.000 2.215 182 Q HA 0.525 4.865 4.340 0.000 0.000 0.256 182 Q C -2.149 173.754 176.000 -0.162 0.000 0.972 182 Q CA -1.970 53.739 55.803 -0.158 0.000 0.889 182 Q CB 2.096 30.747 28.738 -0.145 0.000 1.281 182 Q HN 0.255 nan 8.270 nan 0.000 0.456 183 P HA 0.029 nan 4.420 nan 0.000 0.272 183 P C -0.872 176.399 177.300 -0.048 0.000 1.223 183 P CA -0.048 62.955 63.100 -0.162 0.000 0.784 183 P CB 0.455 32.101 31.700 -0.090 0.000 0.923 184 F N 0.411 120.259 119.950 -0.169 0.000 2.496 184 F HA 0.103 4.630 4.527 0.000 0.000 0.344 184 F C 0.898 176.553 175.800 -0.241 0.000 1.155 184 F CA -0.578 57.263 58.000 -0.265 0.000 1.302 184 F CB -0.091 38.687 39.000 -0.370 0.000 1.159 184 F HN -0.032 nan 8.300 nan 0.000 0.595 185 V N 3.806 123.680 119.914 -0.067 0.000 2.417 185 V HA 0.265 4.385 4.120 0.000 0.000 0.291 185 V C -0.488 175.531 176.094 -0.125 0.000 1.024 185 V CA -1.105 61.155 62.300 -0.067 0.000 0.861 185 V CB 0.907 32.677 31.823 -0.089 0.000 0.985 185 V HN 0.471 nan 8.190 nan 0.000 0.436 186 Y N 5.029 125.308 120.300 -0.035 0.000 2.379 186 Y HA 0.274 4.824 4.550 0.000 0.000 0.337 186 Y C -1.684 174.184 175.900 -0.052 0.000 1.238 186 Y CA -1.418 56.657 58.100 -0.042 0.000 1.405 186 Y CB 0.311 38.758 38.460 -0.022 0.000 1.310 186 Y HN 0.461 nan 8.280 nan 0.000 0.569 187 P HA 0.097 nan 4.420 nan 0.000 0.269 187 P C -0.794 176.539 177.300 0.055 0.000 1.215 187 P CA -0.078 63.042 63.100 0.033 0.000 0.780 187 P CB 0.575 32.283 31.700 0.013 0.000 0.898 188 R N 2.575 123.093 120.500 0.030 0.000 2.337 188 R HA 0.212 4.552 4.340 0.000 0.000 0.319 188 R C 0.485 176.801 176.300 0.025 0.000 0.954 188 R CA -0.541 55.579 56.100 0.033 0.000 0.840 188 R CB 0.888 31.212 30.300 0.040 0.000 1.164 188 R HN 0.400 nan 8.270 nan 0.000 0.472 189 N N 1.653 120.365 118.700 0.019 0.000 2.205 189 N HA -0.191 4.549 4.740 0.000 0.000 0.186 189 N C 0.946 176.469 175.510 0.022 0.000 1.015 189 N CA 1.422 54.480 53.050 0.013 0.000 0.862 189 N CB 0.081 38.571 38.487 0.005 0.000 0.986 189 N HN 0.614 nan 8.380 nan 0.000 0.429 190 D N -0.198 120.218 120.400 0.028 0.000 2.378 190 D HA -0.083 4.557 4.640 0.000 0.000 0.227 190 D C 0.194 176.524 176.300 0.050 0.000 1.012 190 D CA 0.249 54.270 54.000 0.036 0.000 0.905 190 D CB 0.002 40.823 40.800 0.034 0.000 0.895 190 D HN 0.239 nan 8.370 nan 0.000 0.532 191 L N 0.629 121.884 121.223 0.055 0.000 2.319 191 L HA 0.279 4.620 4.340 0.000 0.000 0.267 191 L C 0.759 177.682 176.870 0.089 0.000 1.011 191 L CA -1.118 53.766 54.840 0.074 0.000 0.818 191 L CB 1.968 44.073 42.059 0.077 0.000 1.316 191 L HN -0.086 nan 8.230 nan 0.000 0.432 192 S N -0.514 115.258 115.700 0.120 0.000 2.624 192 S HA 0.075 4.545 4.470 0.000 0.000 0.263 192 S C 0.918 175.640 174.600 0.203 0.000 1.287 192 S CA -0.221 58.080 58.200 0.168 0.000 0.990 192 S CB 0.498 63.806 63.200 0.180 0.000 0.950 192 S HN 0.607 nan 8.310 nan 0.000 0.561 193 Y N 1.308 121.682 120.300 0.124 0.000 2.114 193 Y HA -0.177 4.373 4.550 0.000 0.000 0.282 193 Y C 2.614 178.584 175.900 0.117 0.000 1.165 193 Y CA 2.292 60.465 58.100 0.121 0.000 1.148 193 Y CB -0.923 37.642 38.460 0.175 0.000 0.972 193 Y HN 0.840 nan 8.280 nan 0.000 0.504 194 A N -0.173 122.880 122.820 0.388 0.000 1.855 194 A HA -0.094 4.226 4.320 0.000 0.000 0.215 194 A C 2.442 180.177 177.584 0.251 0.000 1.191 194 A CA 1.671 53.889 52.037 0.300 0.000 0.613 194 A CB -1.709 17.429 19.000 0.230 0.000 0.829 194 A HN 0.582 nan 8.150 nan 0.000 0.442 195 G N -0.071 108.849 108.800 0.201 0.000 2.418 195 G HA2 -0.333 3.628 3.960 0.000 0.000 0.217 195 G HA3 -0.333 3.628 3.960 0.000 0.000 0.217 195 G C 1.468 176.451 174.900 0.138 0.000 1.158 195 G CA 1.402 46.606 45.100 0.173 0.000 0.771 195 G HN 0.635 nan 8.290 nan 0.000 0.545 196 N N -0.343 118.421 118.700 0.107 0.000 2.166 196 N HA -0.135 4.605 4.740 0.000 0.000 0.186 196 N C 1.800 177.320 175.510 0.016 0.000 1.019 196 N CA 1.209 54.284 53.050 0.041 0.000 0.856 196 N CB -0.333 38.151 38.487 -0.005 0.000 0.993 196 N HN 0.249 nan 8.380 nan 0.000 0.426 197 F N 0.821 120.704 119.950 -0.111 0.000 2.113 197 F HA 0.067 4.594 4.527 0.000 0.000 0.297 197 F C 1.810 177.523 175.800 -0.146 0.000 1.103 197 F CA 1.100 59.007 58.000 -0.155 0.000 1.248 197 F CB -0.482 38.435 39.000 -0.139 0.000 0.999 197 F HN 0.052 nan 8.300 nan 0.000 0.475 198 L N 0.254 121.384 121.223 -0.154 0.000 2.131 198 L HA -0.254 4.087 4.340 0.000 0.000 0.210 198 L C 2.484 179.192 176.870 -0.271 0.000 1.092 198 L CA 1.477 56.217 54.840 -0.167 0.000 0.759 198 L CB -0.839 41.340 42.059 0.199 0.000 0.903 198 L HN 0.345 nan 8.230 nan 0.000 0.435 199 N N 0.509 119.086 118.700 -0.205 0.000 2.080 199 N HA -0.173 4.567 4.740 0.000 0.000 0.189 199 N C 1.959 177.243 175.510 -0.377 0.000 1.036 199 N CA 1.342 54.204 53.050 -0.314 0.000 0.846 199 N CB 0.017 38.468 38.487 -0.060 0.000 1.015 199 N HN 0.290 nan 8.380 nan 0.000 0.423 200 M N -0.031 119.378 119.600 -0.319 0.000 2.296 200 M HA -0.082 4.398 4.480 0.000 0.000 0.265 200 M C 2.109 178.161 176.300 -0.413 0.000 1.064 200 M CA 0.958 56.073 55.300 -0.309 0.000 1.109 200 M CB -0.045 32.405 32.600 -0.251 0.000 1.396 200 M HN 0.199 nan 8.290 nan 0.000 0.430 201 M N -1.040 118.161 119.600 -0.666 0.000 2.160 201 M HA -0.037 4.443 4.480 0.000 0.000 0.264 201 M C 1.627 177.545 176.300 -0.638 0.000 1.073 201 M CA 1.908 56.718 55.300 -0.816 0.000 1.142 201 M CB -0.566 31.124 32.600 -1.517 0.000 1.358 201 M HN 0.255 nan 8.290 nan 0.000 0.422 202 F N -0.543 119.223 119.950 -0.307 0.000 2.694 202 F HA 0.101 4.628 4.527 0.000 0.000 0.292 202 F C 1.515 177.122 175.800 -0.322 0.000 1.121 202 F CA -0.574 57.275 58.000 -0.252 0.000 1.352 202 F CB 0.018 38.892 39.000 -0.210 0.000 1.107 202 F HN -0.003 nan 8.300 nan 0.000 0.597 203 S N 0.832 116.315 115.700 -0.362 0.000 2.576 203 S HA 0.415 4.885 4.470 0.000 0.000 0.276 203 S C 0.032 174.598 174.600 -0.057 0.000 1.339 203 S CA -0.225 57.849 58.200 -0.209 0.000 1.039 203 S CB 1.060 64.117 63.200 -0.238 0.000 0.902 203 S HN 0.221 nan 8.310 nan 0.000 0.516 204 T N -1.380 113.181 114.554 0.013 0.000 2.930 204 T HA 0.612 4.962 4.350 0.000 0.000 0.290 204 T C -2.547 172.168 174.700 0.026 0.000 1.052 204 T CA -1.902 60.205 62.100 0.012 0.000 1.017 204 T CB 1.141 70.020 68.868 0.018 0.000 1.137 204 T HN 0.344 nan 8.240 nan 0.000 0.511 205 P HA 0.195 nan 4.420 nan 0.000 0.237 205 P C 1.028 178.343 177.300 0.024 0.000 1.178 205 P CA 0.157 63.271 63.100 0.024 0.000 0.766 205 P CB -0.285 31.425 31.700 0.017 0.000 0.876 206 C N -0.116 119.198 119.300 0.024 0.000 2.446 206 C HA 0.028 4.488 4.460 0.000 0.000 0.279 206 C C 1.211 176.219 174.990 0.030 0.000 1.366 206 C CA 0.291 59.322 59.018 0.022 0.000 1.763 206 C CB -1.420 26.330 27.740 0.017 0.000 1.929 206 C HN 0.375 nan 8.230 nan 0.000 0.509 207 E N 0.595 120.823 120.200 0.046 0.000 2.412 207 E HA 0.463 4.813 4.350 0.000 0.000 0.279 207 E C -3.086 173.560 176.600 0.077 0.000 0.984 207 E CA -1.545 54.886 56.400 0.052 0.000 0.788 207 E CB 0.765 30.494 29.700 0.048 0.000 1.277 207 E HN -0.065 nan 8.360 nan 0.000 0.455 208 P HA 0.059 nan 4.420 nan 0.000 0.275 208 P C -1.490 175.888 177.300 0.129 0.000 1.227 208 P CA -0.083 63.069 63.100 0.086 0.000 0.781 208 P CB 0.361 32.090 31.700 0.047 0.000 0.906 209 Y N 1.292 121.606 120.300 0.023 0.000 2.341 209 Y HA 0.326 4.876 4.550 0.000 0.000 0.337 209 Y C -0.183 175.733 175.900 0.026 0.000 1.014 209 Y CA -0.562 57.555 58.100 0.028 0.000 1.111 209 Y CB 1.645 40.131 38.460 0.043 0.000 1.194 209 Y HN 0.339 nan 8.280 nan 0.000 0.462 210 E N 4.566 124.474 120.200 -0.488 0.000 2.129 210 E HA 0.361 4.711 4.350 0.000 0.000 0.268 210 E C -1.238 175.076 176.600 -0.477 0.000 0.900 210 E CA -0.799 55.409 56.400 -0.320 0.000 0.755 210 E CB 1.772 31.348 29.700 -0.206 0.000 1.117 210 E HN 0.429 nan 8.360 nan 0.000 0.410 211 V N 3.675 123.496 119.914 -0.155 0.000 2.479 211 V HA -0.019 4.101 4.120 0.000 0.000 0.281 211 V C 0.448 176.519 176.094 -0.038 0.000 1.031 211 V CA -0.160 62.130 62.300 -0.017 0.000 1.038 211 V CB 0.237 32.147 31.823 0.145 0.000 0.981 211 V HN 0.678 nan 8.190 nan 0.000 0.478 212 N N 6.132 124.807 118.700 -0.042 0.000 2.420 212 N HA 0.148 4.888 4.740 0.000 0.000 0.262 212 N C -1.694 173.829 175.510 0.021 0.000 1.144 212 N CA -1.394 51.640 53.050 -0.026 0.000 0.952 212 N CB 1.378 39.844 38.487 -0.034 0.000 1.081 212 N HN 0.334 nan 8.380 nan 0.000 0.480 213 P HA -0.199 nan 4.420 nan 0.000 0.217 213 P C 0.995 178.318 177.300 0.038 0.000 1.148 213 P CA 0.813 63.933 63.100 0.034 0.000 0.828 213 P CB 0.245 31.957 31.700 0.021 0.000 0.783 214 I N -1.341 119.245 120.570 0.026 0.000 2.193 214 I HA -0.146 4.024 4.170 0.000 0.000 0.240 214 I C 2.313 178.456 176.117 0.043 0.000 1.084 214 I CA 1.448 62.764 61.300 0.027 0.000 1.365 214 I CB -1.617 36.389 38.000 0.010 0.000 1.064 214 I HN -0.023 nan 8.210 nan 0.000 0.410 215 L N 0.308 121.560 121.223 0.048 0.000 2.093 215 L HA -0.193 4.147 4.340 0.000 0.000 0.208 215 L C 2.529 179.462 176.870 0.105 0.000 1.085 215 L CA 1.297 56.181 54.840 0.074 0.000 0.755 215 L CB -0.611 41.495 42.059 0.078 0.000 0.904 215 L HN 0.368 nan 8.230 nan 0.000 0.435 216 E N 1.014 121.277 120.200 0.105 0.000 2.031 216 E HA -0.293 4.057 4.350 0.000 0.000 0.193 216 E C 2.369 179.038 176.600 0.115 0.000 0.994 216 E CA 1.439 57.915 56.400 0.126 0.000 0.800 216 E CB -0.009 29.759 29.700 0.114 0.000 0.752 216 E HN 0.279 nan 8.360 nan 0.000 0.447 217 R N -0.114 120.439 120.500 0.088 0.000 2.115 217 R HA -0.067 4.273 4.340 0.000 0.000 0.230 217 R C 2.181 178.528 176.300 0.079 0.000 1.111 217 R CA 1.160 57.307 56.100 0.079 0.000 0.976 217 R CB -0.240 30.095 30.300 0.058 0.000 0.870 217 R HN 0.247 nan 8.270 nan 0.000 0.445 218 A N 0.590 123.457 122.820 0.077 0.000 1.930 218 A HA -0.178 4.142 4.320 0.000 0.000 0.217 218 A C 2.035 179.673 177.584 0.091 0.000 1.175 218 A CA 1.442 53.525 52.037 0.075 0.000 0.627 218 A CB -0.401 18.640 19.000 0.068 0.000 0.815 218 A HN 0.431 nan 8.150 nan 0.000 0.443 219 M N 0.164 119.830 119.600 0.111 0.000 2.156 219 M HA -0.064 4.416 4.480 0.000 0.000 0.264 219 M C 1.534 177.892 176.300 0.096 0.000 1.067 219 M CA 2.297 57.672 55.300 0.124 0.000 1.131 219 M CB -0.570 32.142 32.600 0.187 0.000 1.368 219 M HN 0.404 nan 8.290 nan 0.000 0.416 220 D N -0.393 120.071 120.400 0.107 0.000 2.158 220 D HA -0.188 4.452 4.640 0.000 0.000 0.197 220 D C 1.935 178.292 176.300 0.095 0.000 0.995 220 D CA 1.509 55.570 54.000 0.103 0.000 0.846 220 D CB 0.027 40.901 40.800 0.124 0.000 0.941 220 D HN 0.414 nan 8.370 nan 0.000 0.456 221 R N -0.215 120.338 120.500 0.089 0.000 2.090 221 R HA 0.013 4.353 4.340 0.000 0.000 0.228 221 R C 2.534 178.895 176.300 0.102 0.000 1.110 221 R CA 0.810 56.961 56.100 0.084 0.000 0.973 221 R CB -0.269 30.071 30.300 0.066 0.000 0.869 221 R HN 0.364 nan 8.270 nan 0.000 0.440 222 I N 1.110 121.747 120.570 0.111 0.000 2.286 222 I HA -0.270 3.900 4.170 0.000 0.000 0.248 222 I C 2.164 178.397 176.117 0.194 0.000 1.115 222 I CA 1.247 62.650 61.300 0.171 0.000 1.392 222 I CB -0.226 37.858 38.000 0.141 0.000 1.065 222 I HN 0.119 nan 8.210 nan 0.000 0.418 223 L N 0.284 121.537 121.223 0.050 0.000 2.023 223 L HA -0.171 4.170 4.340 0.000 0.000 0.205 223 L C 2.516 179.471 176.870 0.141 0.000 1.073 223 L CA 1.406 56.191 54.840 -0.092 0.000 0.745 223 L CB -0.531 41.229 42.059 -0.499 0.000 0.900 223 L HN 0.131 nan 8.230 nan 0.000 0.435 224 I N 0.048 120.758 120.570 0.234 0.000 2.208 224 I HA -0.312 3.858 4.170 0.000 0.000 0.245 224 I C 2.267 178.463 176.117 0.131 0.000 1.097 224 I CA 1.447 62.887 61.300 0.232 0.000 1.363 224 I CB -0.257 37.835 38.000 0.153 0.000 1.051 224 I HN 0.221 nan 8.210 nan 0.000 0.413 225 L N -0.388 120.891 121.223 0.093 0.000 2.633 225 L HA -0.170 4.170 4.340 0.000 0.000 0.235 225 L C 1.178 177.914 176.870 -0.224 0.000 1.163 225 L CA 0.977 55.798 54.840 -0.031 0.000 0.859 225 L CB -0.553 41.476 42.059 -0.050 0.000 0.973 225 L HN 0.363 nan 8.230 nan 0.000 0.451 226 H N -2.458 116.588 119.070 -0.039 0.000 3.078 226 H HA 0.278 4.834 4.556 0.000 0.000 0.263 226 H C 1.813 177.104 175.328 -0.063 0.000 1.177 226 H CA 0.372 56.367 56.048 -0.088 0.000 1.128 226 H CB 0.568 30.279 29.762 -0.085 0.000 1.623 226 H HN 0.140 nan 8.280 nan 0.000 0.592 227 A N 0.091 122.950 122.820 0.065 0.000 1.908 227 A HA -0.084 4.236 4.320 0.000 0.000 0.218 227 A C 0.513 178.024 177.584 -0.121 0.000 1.181 227 A CA 2.025 54.060 52.037 -0.003 0.000 0.627 227 A CB 0.059 19.012 19.000 -0.079 0.000 0.818 227 A HN 0.462 nan 8.150 nan 0.000 0.445 228 D N -4.875 115.467 120.400 -0.098 0.000 2.706 228 D HA 0.342 4.982 4.640 0.000 0.000 0.227 228 D C -0.994 175.484 176.300 0.298 0.000 1.233 228 D CA -0.518 53.501 54.000 0.032 0.000 0.768 228 D CB 0.625 41.439 40.800 0.024 0.000 1.490 228 D HN 0.200 nan 8.370 nan 0.000 0.458 229 H N 2.752 121.899 119.070 0.129 0.000 2.825 229 H HA 0.209 4.765 4.556 0.000 0.000 0.226 229 H C -0.130 175.245 175.328 0.078 0.000 1.414 229 H CA -0.344 55.778 56.048 0.123 0.000 1.198 229 H CB 0.284 30.093 29.762 0.079 0.000 2.013 229 H HN 0.556 nan 8.280 nan 0.000 0.530 230 E N 0.412 120.709 120.200 0.162 0.000 4.788 230 E HA -0.226 4.125 4.350 0.000 0.000 0.194 230 E C -0.250 176.288 176.600 -0.102 0.000 1.477 230 E CA 0.653 57.079 56.400 0.044 0.000 2.443 230 E CB -0.018 29.639 29.700 -0.072 0.000 2.075 230 E HN 0.535 nan 8.360 nan 0.000 0.466 231 Q N 1.288 121.040 119.800 -0.080 0.000 2.516 231 Q HA 0.026 4.366 4.340 0.000 0.000 0.245 231 Q C 0.477 176.461 176.000 -0.028 0.000 0.958 231 Q CA 0.683 56.442 55.803 -0.073 0.000 0.959 231 Q CB -1.598 27.127 28.738 -0.022 0.000 1.403 231 Q HN 0.358 nan 8.270 nan 0.000 0.405 232 N N -1.549 117.150 118.700 -0.002 0.000 2.255 232 N HA 0.161 4.901 4.740 0.000 0.000 0.253 232 N C 0.978 176.535 175.510 0.078 0.000 1.313 232 N CA 0.143 53.223 53.050 0.049 0.000 0.912 232 N CB 0.550 39.104 38.487 0.112 0.000 1.145 232 N HN 0.018 nan 8.380 nan 0.000 0.511 233 A N 0.344 123.218 122.820 0.090 0.000 1.877 233 A HA -0.215 4.105 4.320 0.000 0.000 0.216 233 A C 2.428 180.069 177.584 0.094 0.000 1.186 233 A CA 2.204 54.291 52.037 0.084 0.000 0.620 233 A CB -1.338 17.702 19.000 0.067 0.000 0.822 233 A HN 0.819 nan 8.150 nan 0.000 0.443 234 S N -1.300 114.488 115.700 0.147 0.000 2.402 234 S HA -0.114 4.356 4.470 0.000 0.000 0.229 234 S C 1.733 176.388 174.600 0.092 0.000 1.021 234 S CA 1.799 60.084 58.200 0.141 0.000 0.974 234 S CB -0.910 62.471 63.200 0.301 0.000 0.800 234 S HN 0.472 nan 8.310 nan 0.000 0.484 235 T N 1.954 116.644 114.554 0.227 0.000 2.978 235 T HA 0.119 4.469 4.350 0.000 0.000 0.262 235 T C 2.015 176.753 174.700 0.063 0.000 1.063 235 T CA 1.124 63.346 62.100 0.203 0.000 1.140 235 T CB -0.356 68.614 68.868 0.169 0.000 0.886 235 T HN 0.474 nan 8.240 nan 0.000 0.470 236 S N 1.213 116.943 115.700 0.050 0.000 2.402 236 S HA -0.084 4.386 4.470 0.000 0.000 0.229 236 S C 2.297 176.918 174.600 0.036 0.000 1.021 236 S CA 1.098 59.322 58.200 0.040 0.000 0.974 236 S CB -0.439 62.797 63.200 0.059 0.000 0.800 236 S HN 0.506 nan 8.310 nan 0.000 0.484 237 T N 1.922 116.487 114.554 0.018 0.000 2.821 237 T HA -0.022 4.328 4.350 0.000 0.000 0.267 237 T C 1.923 176.608 174.700 -0.025 0.000 1.046 237 T CA 0.953 63.049 62.100 -0.005 0.000 1.139 237 T CB -0.307 68.540 68.868 -0.036 0.000 0.871 237 T HN 0.185 nan 8.240 nan 0.000 0.454 238 V N 1.406 121.281 119.914 -0.065 0.000 2.358 238 V HA -0.154 3.966 4.120 0.000 0.000 0.246 238 V C 2.614 178.795 176.094 0.145 0.000 1.047 238 V CA 1.612 63.892 62.300 -0.033 0.000 1.035 238 V CB -0.501 31.256 31.823 -0.110 0.000 0.658 238 V HN 0.374 nan 8.190 nan 0.000 0.452 239 R N -0.506 120.073 120.500 0.131 0.000 2.066 239 R HA -0.106 4.234 4.340 0.000 0.000 0.232 239 R C 2.461 178.805 176.300 0.073 0.000 1.131 239 R CA 1.862 58.039 56.100 0.129 0.000 0.955 239 R CB -0.712 29.638 30.300 0.084 0.000 0.851 239 R HN 0.470 nan 8.270 nan 0.000 0.432 240 T N 1.029 115.611 114.554 0.045 0.000 2.674 240 T HA -0.165 4.185 4.350 0.000 0.000 0.265 240 T C 1.960 176.689 174.700 0.048 0.000 1.039 240 T CA 1.571 63.688 62.100 0.028 0.000 1.150 240 T CB -0.330 68.556 68.868 0.031 0.000 0.864 240 T HN 0.381 nan 8.240 nan 0.000 0.427 241 A N 1.349 124.207 122.820 0.063 0.000 1.908 241 A HA 0.051 4.371 4.320 0.000 0.000 0.218 241 A C 2.623 180.287 177.584 0.132 0.000 1.181 241 A CA 2.033 54.115 52.037 0.076 0.000 0.627 241 A CB -1.423 17.608 19.000 0.051 0.000 0.818 241 A HN 0.528 nan 8.150 nan 0.000 0.445 242 G N -0.060 108.869 108.800 0.215 0.000 2.418 242 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 242 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 242 G C 1.940 176.910 174.900 0.117 0.000 1.158 242 G CA 1.790 47.109 45.100 0.364 0.000 0.771 242 G HN 0.937 nan 8.290 nan 0.000 0.545 243 S N 0.364 116.064 115.700 -0.001 0.000 2.474 243 S HA -0.017 4.453 4.470 0.000 0.000 0.235 243 S C 2.166 176.745 174.600 -0.035 0.000 0.997 243 S CA 1.522 59.665 58.200 -0.095 0.000 0.949 243 S CB -0.206 62.941 63.200 -0.088 0.000 0.766 243 S HN 0.169 nan 8.310 nan 0.000 0.517 244 S N 0.623 116.337 115.700 0.023 0.000 2.561 244 S HA 0.392 4.862 4.470 0.000 0.000 0.225 244 S C 1.582 176.217 174.600 0.058 0.000 0.977 244 S CA 0.498 58.720 58.200 0.037 0.000 0.926 244 S CB -0.245 62.984 63.200 0.048 0.000 0.769 244 S HN 1.093 nan 8.310 nan 0.000 0.533 245 G N 1.087 109.940 108.800 0.088 0.000 2.176 245 G HA2 -0.185 3.775 3.960 0.000 0.000 0.232 245 G HA3 -0.185 3.775 3.960 0.000 0.000 0.232 245 G C 0.212 175.218 174.900 0.176 0.000 0.986 245 G CA -0.189 44.988 45.100 0.129 0.000 0.643 245 G HN 0.856 nan 8.290 nan 0.000 0.522 246 A N 0.495 123.417 122.820 0.169 0.000 2.540 246 A HA 0.512 4.832 4.320 0.000 0.000 0.239 246 A C 0.768 178.465 177.584 0.189 0.000 1.061 246 A CA 0.712 52.840 52.037 0.152 0.000 0.758 246 A CB -0.160 18.907 19.000 0.112 0.000 0.991 246 A HN 1.771 nan 8.150 nan 0.000 0.502 247 N N 3.288 122.062 118.700 0.124 0.000 2.441 247 N HA 0.144 4.884 4.740 0.000 0.000 0.251 247 N C -1.510 173.895 175.510 -0.175 0.000 1.242 247 N CA -0.574 52.508 53.050 0.052 0.000 0.898 247 N CB 0.247 38.786 38.487 0.086 0.000 1.100 247 N HN 0.342 nan 8.380 nan 0.000 0.443 248 P HA -0.249 nan 4.420 nan 0.000 0.216 248 P C 0.770 177.626 177.300 -0.740 0.000 1.154 248 P CA 1.715 64.122 63.100 -1.155 0.000 0.865 248 P CB -0.164 30.593 31.700 -1.572 0.000 0.789 249 F N 0.327 120.147 119.950 -0.215 0.000 2.234 249 F HA -0.031 4.496 4.527 0.000 0.000 0.299 249 F C 2.729 178.474 175.800 -0.092 0.000 1.087 249 F CA 0.771 58.705 58.000 -0.110 0.000 1.340 249 F CB -1.168 37.823 39.000 -0.014 0.000 1.031 249 F HN -0.053 nan 8.300 nan 0.000 0.500 250 A N -0.686 122.165 122.820 0.053 0.000 1.929 250 A HA -0.129 4.191 4.320 0.000 0.000 0.216 250 A C 2.128 179.682 177.584 -0.050 0.000 1.176 250 A CA 1.459 53.512 52.037 0.027 0.000 0.628 250 A CB -1.350 17.679 19.000 0.048 0.000 0.816 250 A HN 0.483 nan 8.150 nan 0.000 0.444 251 C N -1.012 118.210 119.300 -0.129 0.000 2.457 251 C HA 0.030 4.490 4.460 0.000 0.000 0.278 251 C C 2.423 177.261 174.990 -0.255 0.000 1.309 251 C CA 0.632 59.551 59.018 -0.165 0.000 1.735 251 C CB -1.222 26.408 27.740 -0.183 0.000 1.992 251 C HN 0.563 nan 8.230 nan 0.000 0.493 252 I N 1.867 122.295 120.570 -0.237 0.000 2.353 252 I HA -0.062 4.108 4.170 0.000 0.000 0.248 252 I C 2.625 178.634 176.117 -0.181 0.000 1.119 252 I CA 1.480 62.668 61.300 -0.188 0.000 1.417 252 I CB -0.776 37.224 38.000 -0.001 0.000 1.078 252 I HN 0.224 nan 8.210 nan 0.000 0.421 253 A N 0.144 122.914 122.820 -0.082 0.000 1.972 253 A HA -0.080 4.240 4.320 0.000 0.000 0.219 253 A C 2.488 180.025 177.584 -0.078 0.000 1.169 253 A CA 1.706 53.718 52.037 -0.042 0.000 0.635 253 A CB -0.894 18.113 19.000 0.011 0.000 0.810 253 A HN 0.382 nan 8.150 nan 0.000 0.446 254 A N -0.502 122.243 122.820 -0.125 0.000 1.929 254 A HA 0.213 4.533 4.320 0.000 0.000 0.216 254 A C 2.379 179.831 177.584 -0.220 0.000 1.176 254 A CA 1.647 53.615 52.037 -0.114 0.000 0.628 254 A CB -1.270 17.672 19.000 -0.097 0.000 0.816 254 A HN 0.673 nan 8.150 nan 0.000 0.444 255 G N 0.228 108.717 108.800 -0.518 0.000 2.418 255 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 255 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 255 G C 1.504 176.063 174.900 -0.569 0.000 1.158 255 G CA 1.156 45.674 45.100 -0.970 0.000 0.771 255 G HN 0.477 nan 8.290 nan 0.000 0.545 256 I N 1.275 121.659 120.570 -0.309 0.000 2.226 256 I HA -0.168 4.002 4.170 0.000 0.000 0.245 256 I C 3.263 179.522 176.117 0.237 0.000 1.100 256 I CA 0.966 62.333 61.300 0.111 0.000 1.374 256 I CB -0.206 37.841 38.000 0.078 0.000 1.057 256 I HN 0.250 nan 8.210 nan 0.000 0.413 257 A N 0.087 123.040 122.820 0.222 0.000 1.930 257 A HA -0.155 4.165 4.320 0.000 0.000 0.217 257 A C 2.460 180.264 177.584 0.366 0.000 1.175 257 A CA 1.972 54.282 52.037 0.456 0.000 0.627 257 A CB -0.574 18.593 19.000 0.278 0.000 0.815 257 A HN 0.386 nan 8.150 nan 0.000 0.443 258 S N -0.590 115.219 115.700 0.182 0.000 2.406 258 S HA -0.059 4.411 4.470 0.000 0.000 0.228 258 S C 1.804 176.518 174.600 0.190 0.000 1.020 258 S CA 1.135 59.410 58.200 0.125 0.000 0.965 258 S CB -0.322 62.910 63.200 0.054 0.000 0.798 258 S HN 0.510 nan 8.310 nan 0.000 0.488 259 L N 1.785 123.188 121.223 0.300 0.000 2.027 259 L HA -0.023 4.317 4.340 0.000 0.000 0.206 259 L C 2.042 179.137 176.870 0.375 0.000 1.074 259 L CA 1.355 56.420 54.840 0.376 0.000 0.745 259 L CB -0.321 42.043 42.059 0.508 0.000 0.898 259 L HN 0.678 nan 8.230 nan 0.000 0.433 260 W N -0.080 121.295 121.300 0.124 0.000 3.405 260 W HA 0.364 5.024 4.660 0.000 0.000 0.300 260 W C 1.339 177.806 176.519 -0.086 0.000 1.286 260 W CA -0.165 57.222 57.345 0.070 0.000 1.762 260 W CB -1.808 27.701 29.460 0.083 0.000 1.087 260 W HN 0.187 nan 8.180 nan 0.000 0.703 261 G N 3.576 112.264 108.800 -0.187 0.000 2.446 261 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 261 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 261 G C -0.206 174.283 174.900 -0.684 0.000 1.168 261 G CA 1.483 46.251 45.100 -0.553 0.000 0.771 261 G HN 0.227 nan 8.290 nan 0.000 0.551 262 P HA -0.007 nan 4.420 nan 0.000 0.220 262 P C 2.005 179.180 177.300 -0.208 0.000 1.148 262 P CA 1.615 64.591 63.100 -0.208 0.000 0.803 262 P CB -0.100 31.562 31.700 -0.064 0.000 0.782 263 A N 1.311 124.020 122.820 -0.185 0.000 1.908 263 A HA -0.200 4.120 4.320 0.000 0.000 0.218 263 A C 1.613 179.137 177.584 -0.100 0.000 1.181 263 A CA 1.919 53.931 52.037 -0.041 0.000 0.627 263 A CB -1.972 17.129 19.000 0.168 0.000 0.818 263 A HN 0.482 nan 8.150 nan 0.000 0.445 264 H N -2.452 116.493 119.070 -0.208 0.000 2.550 264 H HA 0.524 5.080 4.556 0.000 0.000 0.304 264 H C 0.881 176.109 175.328 -0.168 0.000 1.086 264 H CA 0.001 55.916 56.048 -0.221 0.000 1.089 264 H CB -0.749 28.769 29.762 -0.407 0.000 1.528 264 H HN 0.188 nan 8.280 nan 0.000 0.539 265 G N -0.060 108.615 108.800 -0.209 0.000 3.379 265 G HA2 0.358 4.318 3.960 0.000 0.000 0.253 265 G HA3 0.358 4.318 3.960 0.000 0.000 0.253 265 G C 1.194 176.052 174.900 -0.069 0.000 1.262 265 G CA -0.035 44.977 45.100 -0.146 0.000 0.959 265 G HN 0.799 nan 8.290 nan 0.000 0.524 266 G N 0.402 109.179 108.800 -0.039 0.000 4.825 266 G HA2 -0.288 3.672 3.960 0.000 0.000 0.224 266 G HA3 -0.288 3.672 3.960 0.000 0.000 0.224 266 G C 1.754 176.637 174.900 -0.029 0.000 1.356 266 G CA 1.216 46.302 45.100 -0.024 0.000 0.966 266 G HN 1.313 nan 8.290 nan 0.000 0.690 267 A N 0.665 123.460 122.820 -0.041 0.000 2.015 267 A HA 0.141 4.461 4.320 0.000 0.000 0.219 267 A C 2.001 179.550 177.584 -0.058 0.000 1.163 267 A CA 2.254 54.260 52.037 -0.052 0.000 0.646 267 A CB -0.473 18.492 19.000 -0.059 0.000 0.806 267 A HN 0.694 nan 8.150 nan 0.000 0.448 268 N N -0.534 118.137 118.700 -0.049 0.000 2.290 268 N HA -0.043 4.697 4.740 0.000 0.000 0.179 268 N C 1.698 177.207 175.510 -0.001 0.000 1.016 268 N CA 1.034 54.065 53.050 -0.032 0.000 0.871 268 N CB -0.188 38.282 38.487 -0.030 0.000 0.987 268 N HN 0.627 nan 8.380 nan 0.000 0.431 269 E N 0.463 120.664 120.200 0.001 0.000 2.077 269 E HA -0.148 4.202 4.350 0.000 0.000 0.193 269 E C 1.743 178.360 176.600 0.028 0.000 0.989 269 E CA 1.117 57.536 56.400 0.032 0.000 0.800 269 E CB 0.007 29.727 29.700 0.034 0.000 0.746 269 E HN 0.438 nan 8.360 nan 0.000 0.452 270 A N 0.786 123.609 122.820 0.005 0.000 1.874 270 A HA 0.086 4.406 4.320 0.000 0.000 0.214 270 A C 2.297 179.878 177.584 -0.006 0.000 1.189 270 A CA 1.260 53.297 52.037 -0.000 0.000 0.615 270 A CB -0.472 18.520 19.000 -0.014 0.000 0.830 270 A HN 0.340 nan 8.150 nan 0.000 0.443 271 A N -0.266 122.538 122.820 -0.027 0.000 1.969 271 A HA 0.044 4.364 4.320 0.000 0.000 0.218 271 A C 2.094 179.683 177.584 0.008 0.000 1.169 271 A CA 1.268 53.281 52.037 -0.039 0.000 0.635 271 A CB -0.551 18.384 19.000 -0.108 0.000 0.810 271 A HN 0.450 nan 8.150 nan 0.000 0.445 272 L N -1.229 120.013 121.223 0.031 0.000 2.141 272 L HA -0.157 4.183 4.340 0.000 0.000 0.209 272 L C 2.485 179.396 176.870 0.068 0.000 1.094 272 L CA 1.467 56.348 54.840 0.069 0.000 0.763 272 L CB -0.283 41.827 42.059 0.084 0.000 0.908 272 L HN 0.281 nan 8.230 nan 0.000 0.437 273 K N -0.399 120.032 120.400 0.052 0.000 2.103 273 K HA -0.128 4.192 4.320 0.000 0.000 0.204 273 K C 2.092 178.727 176.600 0.058 0.000 1.052 273 K CA 1.065 57.381 56.287 0.050 0.000 0.945 273 K CB -0.075 32.449 32.500 0.041 0.000 0.722 273 K HN 0.163 nan 8.250 nan 0.000 0.443 274 M N 0.477 120.109 119.600 0.052 0.000 2.117 274 M HA -0.170 4.310 4.480 0.000 0.000 0.262 274 M C 1.951 178.317 176.300 0.111 0.000 1.065 274 M CA 1.590 56.929 55.300 0.065 0.000 1.114 274 M CB -0.008 32.598 32.600 0.011 0.000 1.361 274 M HN 0.257 nan 8.290 nan 0.000 0.408 275 L N -0.019 121.271 121.223 0.112 0.000 2.179 275 L HA -0.141 4.199 4.340 0.000 0.000 0.208 275 L C 2.124 179.073 176.870 0.132 0.000 1.096 275 L CA 1.388 56.319 54.840 0.151 0.000 0.779 275 L CB -0.315 41.852 42.059 0.181 0.000 0.922 275 L HN 0.338 nan 8.230 nan 0.000 0.443 276 E N 0.794 121.054 120.200 0.099 0.000 2.013 276 E HA -0.311 4.039 4.350 0.000 0.000 0.202 276 E C 1.903 178.545 176.600 0.070 0.000 1.018 276 E CA 2.360 58.803 56.400 0.072 0.000 0.834 276 E CB -0.240 29.487 29.700 0.045 0.000 0.770 276 E HN 0.715 nan 8.360 nan 0.000 0.459 277 E N 0.509 120.750 120.200 0.068 0.000 2.001 277 E HA -0.156 4.194 4.350 0.000 0.000 0.195 277 E C 0.536 177.180 176.600 0.074 0.000 1.002 277 E CA 0.784 57.219 56.400 0.059 0.000 0.819 277 E CB -0.598 29.132 29.700 0.050 0.000 0.769 277 E HN 0.175 nan 8.360 nan 0.000 0.454 278 I N 2.254 122.888 120.570 0.106 0.000 3.209 278 I HA -0.091 4.079 4.170 0.000 0.000 0.288 278 I C 0.228 176.422 176.117 0.128 0.000 1.182 278 I CA 0.924 62.300 61.300 0.126 0.000 1.472 278 I CB -0.867 37.281 38.000 0.247 0.000 1.515 278 I HN 0.147 nan 8.210 nan 0.000 0.646 279 S N 3.424 119.180 115.700 0.093 0.000 2.569 279 S HA 0.195 4.665 4.470 0.000 0.000 0.215 279 S C 0.882 175.521 174.600 0.066 0.000 1.096 279 S CA -0.162 58.089 58.200 0.085 0.000 1.183 279 S CB 0.049 63.291 63.200 0.070 0.000 1.324 279 S HN 0.673 nan 8.310 nan 0.000 0.421 280 S N 0.578 116.324 115.700 0.078 0.000 2.554 280 S HA 0.135 4.606 4.470 0.000 0.000 0.226 280 S C 1.028 175.635 174.600 0.012 0.000 0.980 280 S CA 0.344 58.577 58.200 0.056 0.000 0.939 280 S CB -0.228 63.035 63.200 0.105 0.000 0.832 280 S HN 1.585 nan 8.310 nan 0.000 0.486 281 V N -1.029 118.897 119.914 0.020 0.000 4.766 281 V HA -0.286 3.834 4.120 0.000 0.000 0.260 281 V C 0.380 176.428 176.094 -0.077 0.000 0.542 281 V CA 1.996 64.292 62.300 -0.008 0.000 0.766 281 V CB -2.878 28.946 31.823 0.000 0.000 0.697 281 V HN 0.761 nan 8.190 nan 0.000 1.171 282 K N -1.911 118.397 120.400 -0.152 0.000 2.552 282 K HA 0.233 4.553 4.320 0.000 0.000 0.196 282 K C 1.179 177.484 176.600 -0.491 0.000 1.785 282 K CA 0.499 56.587 56.287 -0.332 0.000 1.076 282 K CB 0.408 32.645 32.500 -0.437 0.000 1.559 282 K HN 0.719 nan 8.250 nan 0.000 0.591 283 H N -0.211 118.790 119.070 -0.114 0.000 2.373 283 H HA 0.283 4.839 4.556 0.000 0.000 0.290 283 H C 1.813 177.206 175.328 0.108 0.000 0.989 283 H CA 0.628 56.631 56.048 -0.074 0.000 1.250 283 H CB 0.509 30.073 29.762 -0.330 0.000 1.477 283 H HN -0.078 nan 8.280 nan 0.000 0.551 284 I N 1.854 122.569 120.570 0.242 0.000 2.179 284 I HA -0.139 4.031 4.170 0.000 0.000 0.242 284 I C -0.564 175.629 176.117 0.126 0.000 1.088 284 I CA 1.079 62.506 61.300 0.212 0.000 1.357 284 I CB -0.734 37.383 38.000 0.195 0.000 1.051 284 I HN 0.277 nan 8.210 nan 0.000 0.409 285 P HA -0.105 nan 4.420 nan 0.000 0.225 285 P C 0.210 177.502 177.300 -0.014 0.000 1.156 285 P CA 1.279 64.399 63.100 0.033 0.000 0.787 285 P CB -0.042 31.667 31.700 0.015 0.000 0.802 286 E N 0.205 120.334 120.200 -0.119 0.000 3.351 286 E HA 0.201 4.551 4.350 0.000 0.000 0.220 286 E C -0.447 175.667 176.600 -0.809 0.000 1.150 286 E CA -0.671 55.491 56.400 -0.397 0.000 1.359 286 E CB -0.799 28.622 29.700 -0.464 0.000 1.365 286 E HN 0.085 nan 8.360 nan 0.000 0.434 287 F N -1.920 118.090 119.950 0.099 0.000 3.079 287 F HA -0.373 4.154 4.527 0.000 0.000 0.274 287 F C 0.023 175.926 175.800 0.172 0.000 0.940 287 F CA 0.131 58.193 58.000 0.102 0.000 0.932 287 F CB -2.553 36.479 39.000 0.054 0.000 0.891 287 F HN 0.341 nan 8.300 nan 0.000 0.722 288 F N 0.695 120.684 119.950 0.065 0.000 2.343 288 F HA 0.245 4.772 4.527 0.000 0.000 0.286 288 F C 2.496 178.364 175.800 0.113 0.000 1.057 288 F CA 1.083 59.147 58.000 0.107 0.000 1.365 288 F CB -0.354 38.735 39.000 0.149 0.000 1.114 288 F HN 0.043 nan 8.300 nan 0.000 0.545 289 R N 0.380 120.986 120.500 0.176 0.000 2.148 289 R HA -0.058 4.282 4.340 0.000 0.000 0.227 289 R C 1.959 178.284 176.300 0.041 0.000 1.103 289 R CA 0.748 56.877 56.100 0.050 0.000 0.983 289 R CB -0.065 30.365 30.300 0.217 0.000 0.874 289 R HN 0.172 nan 8.270 nan 0.000 0.451 290 R N -0.172 120.398 120.500 0.117 0.000 2.193 290 R HA 0.069 4.409 4.340 0.000 0.000 0.213 290 R C 1.918 178.276 176.300 0.098 0.000 1.055 290 R CA 0.845 57.041 56.100 0.160 0.000 0.995 290 R CB -0.453 29.948 30.300 0.169 0.000 0.893 290 R HN 0.205 nan 8.270 nan 0.000 0.459 291 A N 1.118 123.961 122.820 0.038 0.000 1.978 291 A HA -0.152 4.168 4.320 0.000 0.000 0.220 291 A C 1.189 178.730 177.584 -0.073 0.000 1.170 291 A CA 1.091 53.123 52.037 -0.009 0.000 0.636 291 A CB -0.148 18.824 19.000 -0.046 0.000 0.810 291 A HN 0.025 nan 8.150 nan 0.000 0.448 292 K N 1.360 121.697 120.400 -0.105 0.000 2.299 292 K HA 0.334 4.654 4.320 0.000 0.000 0.268 292 K C -1.146 175.422 176.600 -0.054 0.000 1.075 292 K CA 0.090 56.317 56.287 -0.100 0.000 0.936 292 K CB 0.587 33.001 32.500 -0.143 0.000 1.228 292 K HN 0.335 nan 8.250 nan 0.000 0.454 293 D N 2.013 122.382 120.400 -0.052 0.000 2.594 293 D HA 0.106 4.747 4.640 0.000 0.000 0.256 293 D C 0.429 176.724 176.300 -0.008 0.000 1.393 293 D CA -0.308 53.697 54.000 0.008 0.000 0.797 293 D CB 0.401 41.203 40.800 0.003 0.000 1.110 293 D HN 0.157 nan 8.370 nan 0.000 0.495 294 K N 0.998 121.373 120.400 -0.041 0.000 2.002 294 K HA 0.047 4.367 4.320 0.000 0.000 0.209 294 K C 0.057 176.655 176.600 -0.003 0.000 1.048 294 K CA 0.982 57.257 56.287 -0.020 0.000 0.930 294 K CB -0.368 32.113 32.500 -0.032 0.000 0.714 294 K HN 0.316 nan 8.250 nan 0.000 0.438 295 N N 1.666 120.343 118.700 -0.040 0.000 2.426 295 N HA 0.018 4.758 4.740 0.000 0.000 0.257 295 N C -0.001 175.442 175.510 -0.112 0.000 1.002 295 N CA -0.302 52.716 53.050 -0.053 0.000 0.942 295 N CB 1.324 39.770 38.487 -0.068 0.000 1.112 295 N HN 0.211 nan 8.380 nan 0.000 0.499 296 D N 1.784 122.147 120.400 -0.060 0.000 2.077 296 D HA -0.218 4.422 4.640 0.000 0.000 0.197 296 D C 0.638 176.622 176.300 -0.527 0.000 0.983 296 D CA 1.183 55.090 54.000 -0.156 0.000 0.841 296 D CB -0.538 40.424 40.800 0.269 0.000 0.992 296 D HN 0.433 nan 8.370 nan 0.000 0.450 297 S N -1.182 114.394 115.700 -0.207 0.000 3.521 297 S HA -0.217 4.253 4.470 0.000 0.000 0.362 297 S C 0.501 175.009 174.600 -0.154 0.000 1.044 297 S CA 0.472 58.579 58.200 -0.155 0.000 1.091 297 S CB -2.121 60.982 63.200 -0.161 0.000 0.908 297 S HN 0.367 nan 8.310 nan 0.000 0.473 298 F N 0.678 120.688 119.950 0.101 0.000 2.270 298 F HA 0.246 4.773 4.527 0.000 0.000 0.295 298 F C 2.351 178.252 175.800 0.170 0.000 1.087 298 F CA 1.120 59.233 58.000 0.189 0.000 1.365 298 F CB -0.479 38.611 39.000 0.150 0.000 1.056 298 F HN 0.401 nan 8.300 nan 0.000 0.506 299 R N 0.215 120.855 120.500 0.233 0.000 2.105 299 R HA -0.176 4.164 4.340 0.000 0.000 0.239 299 R C 1.892 178.280 176.300 0.146 0.000 1.135 299 R CA 1.395 57.572 56.100 0.128 0.000 0.967 299 R CB -0.457 29.836 30.300 -0.012 0.000 0.861 299 R HN 0.206 nan 8.270 nan 0.000 0.442 300 L N 0.364 121.673 121.223 0.144 0.000 2.141 300 L HA -0.021 4.319 4.340 0.000 0.000 0.209 300 L C 2.066 179.053 176.870 0.195 0.000 1.094 300 L CA 1.560 56.499 54.840 0.165 0.000 0.763 300 L CB -0.152 41.985 42.059 0.129 0.000 0.908 300 L HN 0.259 nan 8.230 nan 0.000 0.437 301 M N -1.666 118.063 119.600 0.216 0.000 2.561 301 M HA 0.230 4.710 4.480 0.000 0.000 0.238 301 M C 1.231 177.574 176.300 0.072 0.000 1.131 301 M CA 0.743 56.197 55.300 0.255 0.000 1.046 301 M CB 0.049 32.903 32.600 0.424 0.000 1.532 301 M HN 0.349 nan 8.290 nan 0.000 0.497 302 G N 0.893 109.701 108.800 0.012 0.000 2.144 302 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 302 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 302 G C -0.371 174.262 174.900 -0.445 0.000 0.988 302 G CA -0.590 44.404 45.100 -0.175 0.000 0.659 302 G HN 0.378 nan 8.290 nan 0.000 0.522 303 F N 0.881 120.978 119.950 0.245 0.000 2.467 303 F HA 0.652 5.179 4.527 0.000 0.000 0.336 303 F C 0.930 176.686 175.800 -0.072 0.000 1.123 303 F CA -0.293 57.764 58.000 0.096 0.000 0.964 303 F CB 1.795 40.914 39.000 0.199 0.000 1.136 303 F HN 0.980 nan 8.300 nan 0.000 0.447 304 G N 1.918 110.533 108.800 -0.308 0.000 2.785 304 G HA2 -0.058 3.902 3.960 0.000 0.000 0.685 304 G HA3 -0.058 3.902 3.960 0.000 0.000 0.685 304 G C -1.543 173.259 174.900 -0.165 0.000 1.480 304 G CA -0.640 44.099 45.100 -0.600 0.000 0.915 304 G HN 1.151 nan 8.290 nan 0.000 0.576 305 H N 0.002 119.009 119.070 -0.104 0.000 3.129 305 H HA 0.478 5.034 4.556 0.000 0.000 0.342 305 H C 1.313 176.722 175.328 0.135 0.000 1.092 305 H CA 0.004 56.133 56.048 0.136 0.000 1.310 305 H CB 0.865 30.822 29.762 0.325 0.000 1.932 305 H HN 0.782 nan 8.280 nan 0.000 0.507 306 R N 2.629 123.220 120.500 0.151 0.000 2.152 306 R HA -0.055 4.285 4.340 0.000 0.000 0.232 306 R C 0.622 176.992 176.300 0.117 0.000 1.117 306 R CA 1.899 58.066 56.100 0.112 0.000 0.981 306 R CB -0.869 29.436 30.300 0.008 0.000 0.870 306 R HN 0.331 nan 8.270 nan 0.000 0.451 307 V N -0.239 119.810 119.914 0.225 0.000 2.379 307 V HA -0.080 4.040 4.120 0.000 0.000 0.245 307 V C 0.287 176.086 176.094 -0.492 0.000 1.044 307 V CA 1.161 63.286 62.300 -0.292 0.000 1.036 307 V CB -0.509 30.892 31.823 -0.704 0.000 0.664 307 V HN 0.232 nan 8.190 nan 0.000 0.453 308 Y N -0.549 119.777 120.300 0.042 0.000 2.377 308 Y HA 0.380 4.930 4.550 0.000 0.000 0.339 308 Y C 1.034 176.941 175.900 0.011 0.000 1.011 308 Y CA -0.978 57.079 58.100 -0.072 0.000 1.093 308 Y CB 1.386 39.729 38.460 -0.195 0.000 1.201 308 Y HN -0.180 nan 8.280 nan 0.000 0.455 309 K N 1.182 121.612 120.400 0.050 0.000 1.991 309 K HA -0.093 4.227 4.320 0.000 0.000 0.207 309 K C 0.724 177.354 176.600 0.051 0.000 1.045 309 K CA 1.616 57.936 56.287 0.054 0.000 0.937 309 K CB 0.128 32.627 32.500 -0.001 0.000 0.720 309 K HN 0.681 nan 8.250 nan 0.000 0.438 310 N N -1.128 117.474 118.700 -0.164 0.000 2.348 310 N HA 0.062 4.802 4.740 0.000 0.000 0.183 310 N C -0.653 174.586 175.510 -0.451 0.000 1.094 310 N CA 0.277 53.254 53.050 -0.123 0.000 0.885 310 N CB 0.881 39.424 38.487 0.093 0.000 1.065 310 N HN 0.208 nan 8.380 nan 0.000 0.472 311 Y N -2.061 117.745 120.300 -0.824 0.000 2.702 311 Y HA 0.444 4.994 4.550 0.000 0.000 0.336 311 Y C -1.791 173.714 175.900 -0.659 0.000 1.203 311 Y CA -1.615 55.900 58.100 -0.974 0.000 1.072 311 Y CB 0.459 38.652 38.460 -0.445 0.000 1.327 311 Y HN -0.324 nan 8.280 nan 0.000 0.456 312 D N 3.543 123.762 120.400 -0.302 0.000 2.373 312 D HA 0.378 5.018 4.640 0.000 0.000 0.227 312 D C -1.748 174.373 176.300 -0.297 0.000 1.091 312 D CA -2.786 51.001 54.000 -0.355 0.000 0.840 312 D CB 1.675 42.518 40.800 0.071 0.000 1.060 312 D HN 0.388 nan 8.370 nan 0.000 0.502 313 P HA -0.128 nan 4.420 nan 0.000 0.226 313 P C 0.803 177.999 177.300 -0.173 0.000 1.146 313 P CA 0.656 63.622 63.100 -0.223 0.000 0.773 313 P CB 0.377 31.901 31.700 -0.293 0.000 0.772 314 R N -0.369 120.006 120.500 -0.209 0.000 2.240 314 R HA 0.182 4.522 4.340 0.000 0.000 0.203 314 R C 2.265 178.509 176.300 -0.094 0.000 1.011 314 R CA 0.791 56.800 56.100 -0.151 0.000 1.007 314 R CB -0.405 29.765 30.300 -0.215 0.000 0.911 314 R HN 0.131 nan 8.270 nan 0.000 0.468 315 A N 0.466 123.251 122.820 -0.058 0.000 2.119 315 A HA -0.031 4.289 4.320 0.000 0.000 0.216 315 A C 1.849 179.311 177.584 -0.203 0.000 1.152 315 A CA 1.013 53.029 52.037 -0.035 0.000 0.708 315 A CB -0.303 18.782 19.000 0.143 0.000 0.805 315 A HN 0.141 nan 8.150 nan 0.000 0.460 316 T N -0.018 114.443 114.554 -0.154 0.000 2.595 316 T HA -0.166 4.184 4.350 0.000 0.000 0.264 316 T C 1.854 176.459 174.700 -0.159 0.000 1.058 316 T CA 1.943 63.940 62.100 -0.171 0.000 1.166 316 T CB -0.549 68.243 68.868 -0.127 0.000 0.863 316 T HN 0.138 nan 8.240 nan 0.000 0.415 317 V N 1.056 120.907 119.914 -0.104 0.000 2.490 317 V HA -0.145 3.975 4.120 0.000 0.000 0.250 317 V C 2.416 178.474 176.094 -0.060 0.000 1.061 317 V CA 1.671 63.931 62.300 -0.067 0.000 1.064 317 V CB -0.587 31.214 31.823 -0.036 0.000 0.670 317 V HN 0.377 nan 8.190 nan 0.000 0.461 318 M N -0.217 119.340 119.600 -0.072 0.000 2.200 318 M HA -0.091 4.389 4.480 0.000 0.000 0.265 318 M C 2.238 178.498 176.300 -0.067 0.000 1.066 318 M CA 1.718 57.007 55.300 -0.018 0.000 1.127 318 M CB -0.404 32.232 32.600 0.060 0.000 1.379 318 M HN 0.152 nan 8.290 nan 0.000 0.420 319 R N -0.033 120.257 120.500 -0.350 0.000 2.081 319 R HA -0.159 4.181 4.340 0.000 0.000 0.235 319 R C 1.855 178.091 176.300 -0.107 0.000 1.131 319 R CA 1.999 57.814 56.100 -0.475 0.000 0.960 319 R CB -0.323 29.453 30.300 -0.872 0.000 0.856 319 R HN 0.491 nan 8.270 nan 0.000 0.436 320 E N -0.687 119.455 120.200 -0.097 0.000 2.153 320 E HA -0.140 4.210 4.350 0.000 0.000 0.194 320 E C 1.768 178.398 176.600 0.050 0.000 0.988 320 E CA 1.696 58.092 56.400 -0.008 0.000 0.811 320 E CB 0.045 29.727 29.700 -0.030 0.000 0.746 320 E HN 0.422 nan 8.360 nan 0.000 0.466 321 T N 0.553 115.128 114.554 0.034 0.000 2.770 321 T HA -0.159 4.191 4.350 0.000 0.000 0.263 321 T C 2.086 176.832 174.700 0.077 0.000 1.039 321 T CA 1.016 63.147 62.100 0.052 0.000 1.142 321 T CB -0.505 68.392 68.868 0.049 0.000 0.868 321 T HN 0.343 nan 8.240 nan 0.000 0.435 322 C N 1.598 120.962 119.300 0.107 0.000 2.413 322 C HA -0.176 4.284 4.460 0.000 0.000 0.276 322 C C 2.558 177.640 174.990 0.152 0.000 1.236 322 C CA 1.221 60.324 59.018 0.142 0.000 1.735 322 C CB -1.487 26.396 27.740 0.238 0.000 2.031 322 C HN 0.667 nan 8.230 nan 0.000 0.474 323 H N -0.045 119.067 119.070 0.070 0.000 2.352 323 H HA -0.168 4.388 4.556 0.000 0.000 0.299 323 H C 2.343 177.695 175.328 0.040 0.000 1.097 323 H CA 2.164 58.248 56.048 0.059 0.000 1.311 323 H CB -0.321 29.469 29.762 0.046 0.000 1.377 323 H HN 0.719 nan 8.280 nan 0.000 0.504 324 E N 0.080 120.278 120.200 -0.002 0.000 2.047 324 E HA -0.119 4.231 4.350 0.000 0.000 0.191 324 E C 2.441 179.010 176.600 -0.051 0.000 0.987 324 E CA 1.142 57.508 56.400 -0.056 0.000 0.799 324 E CB 0.139 29.844 29.700 0.007 0.000 0.752 324 E HN 0.247 nan 8.360 nan 0.000 0.449 325 V N 1.207 121.117 119.914 -0.007 0.000 2.287 325 V HA -0.273 3.847 4.120 0.000 0.000 0.248 325 V C 2.471 178.553 176.094 -0.020 0.000 1.053 325 V CA 1.343 63.641 62.300 -0.003 0.000 1.027 325 V CB -0.469 31.367 31.823 0.022 0.000 0.646 325 V HN 0.313 nan 8.190 nan 0.000 0.447 326 L N -0.205 121.006 121.223 -0.020 0.000 2.043 326 L HA -0.207 4.133 4.340 0.000 0.000 0.212 326 L C 2.381 179.219 176.870 -0.054 0.000 1.075 326 L CA 1.898 56.724 54.840 -0.024 0.000 0.752 326 L CB -0.982 41.077 42.059 -0.000 0.000 0.891 326 L HN 0.328 nan 8.230 nan 0.000 0.432 327 K N -0.836 119.501 120.400 -0.104 0.000 1.985 327 K HA -0.250 4.070 4.320 0.000 0.000 0.210 327 K C 2.001 178.564 176.600 -0.063 0.000 1.047 327 K CA 1.499 57.723 56.287 -0.105 0.000 0.932 327 K CB -0.288 32.119 32.500 -0.154 0.000 0.716 327 K HN 0.125 nan 8.250 nan 0.000 0.439 328 E N 1.560 121.727 120.200 -0.055 0.000 2.147 328 E HA -0.185 4.165 4.350 0.000 0.000 0.199 328 E C 1.154 177.732 176.600 -0.036 0.000 1.005 328 E CA 1.290 57.667 56.400 -0.039 0.000 0.810 328 E CB -0.264 29.418 29.700 -0.030 0.000 0.736 328 E HN 0.253 nan 8.360 nan 0.000 0.460 329 L N 0.289 121.491 121.223 -0.034 0.000 2.777 329 L HA 0.212 4.552 4.340 0.000 0.000 0.244 329 L C 1.369 178.221 176.870 -0.030 0.000 1.235 329 L CA -0.173 54.647 54.840 -0.033 0.000 1.062 329 L CB -1.303 40.738 42.059 -0.031 0.000 1.340 329 L HN 0.350 nan 8.230 nan 0.000 0.439 330 G N 0.770 109.552 108.800 -0.030 0.000 2.602 330 G HA2 -0.360 3.600 3.960 0.000 0.000 0.317 330 G HA3 -0.360 3.600 3.960 0.000 0.000 0.317 330 G C 0.347 175.236 174.900 -0.019 0.000 1.327 330 G CA 0.398 45.483 45.100 -0.025 0.000 0.971 330 G HN 0.307 nan 8.290 nan 0.000 0.540 331 T N 0.976 115.521 114.554 -0.015 0.000 3.945 331 T HA 0.518 4.869 4.350 0.000 0.000 0.306 331 T C 0.936 175.631 174.700 -0.008 0.000 1.475 331 T CA 0.880 62.974 62.100 -0.009 0.000 1.177 331 T CB 0.575 69.438 68.868 -0.008 0.000 1.272 331 T HN 0.586 nan 8.240 nan 0.000 0.930 332 K N 0.904 121.299 120.400 -0.008 0.000 2.645 332 K HA 0.145 4.465 4.320 0.000 0.000 0.203 332 K C -0.361 176.239 176.600 0.001 0.000 1.653 332 K CA 0.151 56.434 56.287 -0.006 0.000 1.138 332 K CB 0.704 33.197 32.500 -0.013 0.000 1.515 332 K HN 0.241 nan 8.250 nan 0.000 0.592 333 D N 1.651 122.052 120.400 0.002 0.000 3.057 333 D HA 0.091 4.731 4.640 0.000 0.000 0.246 333 D C -0.140 176.171 176.300 0.018 0.000 1.238 333 D CA 0.134 54.141 54.000 0.011 0.000 0.949 333 D CB 0.840 41.645 40.800 0.008 0.000 1.086 333 D HN 0.084 nan 8.370 nan 0.000 0.487 334 D N 0.108 120.518 120.400 0.017 0.000 2.369 334 D HA -0.018 4.622 4.640 0.000 0.000 0.231 334 D C 2.256 178.571 176.300 0.025 0.000 0.967 334 D CA 0.312 54.324 54.000 0.019 0.000 0.905 334 D CB -0.091 40.717 40.800 0.012 0.000 1.044 334 D HN 0.333 nan 8.370 nan 0.000 0.487 335 L N -0.957 120.281 121.223 0.025 0.000 2.549 335 L HA 0.077 4.417 4.340 0.000 0.000 0.229 335 L C 0.566 177.462 176.870 0.042 0.000 1.158 335 L CA 0.500 55.358 54.840 0.030 0.000 0.842 335 L CB -0.404 41.671 42.059 0.027 0.000 0.952 335 L HN -0.144 nan 8.230 nan 0.000 0.452 336 L N 1.292 122.542 121.223 0.044 0.000 2.727 336 L HA 0.186 4.526 4.340 0.000 0.000 0.237 336 L C 1.496 178.408 176.870 0.071 0.000 1.370 336 L CA 0.626 55.500 54.840 0.057 0.000 1.248 336 L CB -0.552 41.536 42.059 0.048 0.000 1.556 336 L HN 0.219 nan 8.230 nan 0.000 0.420 337 E N -0.628 119.614 120.200 0.069 0.000 2.431 337 E HA 0.015 4.365 4.350 0.000 0.000 0.200 337 E C 2.067 178.722 176.600 0.093 0.000 0.995 337 E CA 0.608 57.052 56.400 0.074 0.000 0.915 337 E CB 0.604 30.334 29.700 0.051 0.000 0.930 337 E HN 0.437 nan 8.360 nan 0.000 0.496 338 V N -1.321 118.652 119.914 0.099 0.000 2.667 338 V HA 0.043 4.163 4.120 0.000 0.000 0.252 338 V C 2.179 178.384 176.094 0.186 0.000 1.065 338 V CA 1.484 63.861 62.300 0.129 0.000 1.083 338 V CB -0.502 31.397 31.823 0.126 0.000 0.692 338 V HN 0.101 nan 8.190 nan 0.000 0.468 339 A N 0.466 123.388 122.820 0.169 0.000 1.898 339 A HA -0.011 4.309 4.320 0.000 0.000 0.216 339 A C 2.286 180.060 177.584 0.315 0.000 1.181 339 A CA 2.142 54.312 52.037 0.222 0.000 0.620 339 A CB -0.494 18.571 19.000 0.108 0.000 0.819 339 A HN 0.525 nan 8.150 nan 0.000 0.442 340 M N -1.344 118.384 119.600 0.213 0.000 2.132 340 M HA -0.126 4.354 4.480 0.000 0.000 0.263 340 M C 2.217 178.611 176.300 0.158 0.000 1.065 340 M CA 1.876 57.288 55.300 0.186 0.000 1.122 340 M CB -0.388 32.293 32.600 0.134 0.000 1.365 340 M HN 0.475 nan 8.290 nan 0.000 0.411 341 E N 1.117 121.400 120.200 0.139 0.000 2.047 341 E HA -0.078 4.272 4.350 0.000 0.000 0.191 341 E C 1.881 178.540 176.600 0.097 0.000 0.987 341 E CA 1.212 57.672 56.400 0.101 0.000 0.799 341 E CB -0.384 29.366 29.700 0.083 0.000 0.752 341 E HN 0.398 nan 8.360 nan 0.000 0.449 342 L N 0.669 121.998 121.223 0.176 0.000 2.079 342 L HA -0.207 4.133 4.340 0.000 0.000 0.210 342 L C 2.654 179.561 176.870 0.063 0.000 1.081 342 L CA 1.808 56.755 54.840 0.177 0.000 0.752 342 L CB -0.453 41.889 42.059 0.471 0.000 0.896 342 L HN 0.322 nan 8.230 nan 0.000 0.433 343 E N 0.380 120.641 120.200 0.103 0.000 2.110 343 E HA -0.280 4.070 4.350 0.000 0.000 0.193 343 E C 1.875 178.450 176.600 -0.042 0.000 0.988 343 E CA 1.608 57.966 56.400 -0.070 0.000 0.804 343 E CB 0.023 29.756 29.700 0.055 0.000 0.745 343 E HN 0.445 nan 8.360 nan 0.000 0.458 344 N N 0.060 118.758 118.700 -0.003 0.000 2.188 344 N HA -0.105 4.635 4.740 0.000 0.000 0.184 344 N C 1.780 177.234 175.510 -0.094 0.000 1.018 344 N CA 1.092 54.130 53.050 -0.021 0.000 0.858 344 N CB -0.010 38.483 38.487 0.010 0.000 0.989 344 N HN 0.173 nan 8.380 nan 0.000 0.426 345 I N -0.146 120.326 120.570 -0.164 0.000 2.493 345 I HA -0.135 4.035 4.170 0.000 0.000 0.254 345 I C 2.089 177.834 176.117 -0.620 0.000 1.160 345 I CA 0.731 61.829 61.300 -0.337 0.000 1.445 345 I CB -0.247 37.532 38.000 -0.369 0.000 1.086 345 I HN 0.224 nan 8.210 nan 0.000 0.433 346 A N 0.738 123.261 122.820 -0.494 0.000 1.975 346 A HA 0.051 4.371 4.320 0.000 0.000 0.215 346 A C 2.170 179.710 177.584 -0.073 0.000 1.170 346 A CA 0.809 52.614 52.037 -0.387 0.000 0.656 346 A CB -0.398 18.541 19.000 -0.102 0.000 0.821 346 A HN 0.373 nan 8.150 nan 0.000 0.449 347 L N -0.612 120.580 121.223 -0.052 0.000 2.446 347 L HA 0.063 4.403 4.340 0.000 0.000 0.219 347 L C 1.358 178.232 176.870 0.007 0.000 1.116 347 L CA 0.444 55.293 54.840 0.015 0.000 0.844 347 L CB -0.142 41.928 42.059 0.019 0.000 0.970 347 L HN 0.339 nan 8.230 nan 0.000 0.457 348 N N -1.980 116.701 118.700 -0.031 0.000 2.239 348 N HA 0.006 4.746 4.740 0.000 0.000 0.208 348 N C 0.202 175.711 175.510 -0.002 0.000 1.200 348 N CA 0.066 53.109 53.050 -0.012 0.000 0.895 348 N CB 0.676 39.154 38.487 -0.015 0.000 1.085 348 N HN 0.125 nan 8.380 nan 0.000 0.500 349 D N 2.460 122.844 120.400 -0.026 0.000 2.417 349 D HA 0.066 4.706 4.640 0.000 0.000 0.250 349 D C -1.577 174.810 176.300 0.146 0.000 1.166 349 D CA -1.486 52.545 54.000 0.052 0.000 0.881 349 D CB 2.120 42.941 40.800 0.036 0.000 1.164 349 D HN -0.031 nan 8.370 nan 0.000 0.467 350 P HA -0.174 nan 4.420 nan 0.000 0.216 350 P C 1.158 178.530 177.300 0.119 0.000 1.153 350 P CA 1.055 64.214 63.100 0.097 0.000 0.858 350 P CB -0.050 31.695 31.700 0.074 0.000 0.789 351 Y N -0.869 119.473 120.300 0.070 0.000 2.145 351 Y HA -0.214 4.336 4.550 0.000 0.000 0.286 351 Y C 1.985 177.846 175.900 -0.065 0.000 1.145 351 Y CA 1.627 59.729 58.100 0.003 0.000 1.148 351 Y CB -0.911 37.552 38.460 0.005 0.000 0.981 351 Y HN -0.184 nan 8.280 nan 0.000 0.507 352 F N -0.175 119.742 119.950 -0.055 0.000 2.186 352 F HA -0.148 4.379 4.527 0.000 0.000 0.299 352 F C 2.224 177.938 175.800 -0.144 0.000 1.090 352 F CA 1.277 59.172 58.000 -0.175 0.000 1.307 352 F CB -0.624 38.287 39.000 -0.148 0.000 1.019 352 F HN 0.037 nan 8.300 nan 0.000 0.489 353 I N -0.486 120.146 120.570 0.105 0.000 2.315 353 I HA -0.215 3.955 4.170 0.000 0.000 0.248 353 I C 2.400 178.510 176.117 -0.011 0.000 1.117 353 I CA 1.202 62.536 61.300 0.056 0.000 1.404 353 I CB -0.306 37.727 38.000 0.055 0.000 1.071 353 I HN 0.072 nan 8.210 nan 0.000 0.419 354 E N 1.713 121.867 120.200 -0.077 0.000 2.015 354 E HA -0.181 4.169 4.350 0.000 0.000 0.191 354 E C 1.937 178.433 176.600 -0.174 0.000 0.991 354 E CA 1.465 57.793 56.400 -0.121 0.000 0.802 354 E CB 0.048 29.653 29.700 -0.158 0.000 0.759 354 E HN 0.094 nan 8.360 nan 0.000 0.447 355 K N 0.751 120.955 120.400 -0.327 0.000 2.525 355 K HA 0.014 4.334 4.320 0.000 0.000 0.192 355 K C -0.186 176.293 176.600 -0.202 0.000 1.029 355 K CA 0.304 56.386 56.287 -0.342 0.000 1.029 355 K CB 0.043 32.164 32.500 -0.632 0.000 0.814 355 K HN 0.170 nan 8.250 nan 0.000 0.503 356 K N 0.836 121.178 120.400 -0.096 0.000 3.419 356 K HA -0.167 4.153 4.320 0.000 0.000 0.272 356 K C -0.483 176.098 176.600 -0.031 0.000 0.973 356 K CA 0.037 56.366 56.287 0.070 0.000 0.749 356 K CB -1.097 31.510 32.500 0.179 0.000 1.403 356 K HN -0.030 nan 8.250 nan 0.000 0.456 357 L N 2.189 123.333 121.223 -0.133 0.000 2.934 357 L HA 0.138 4.478 4.340 0.000 0.000 0.233 357 L C 0.100 176.999 176.870 0.049 0.000 1.358 357 L CA -0.191 54.516 54.840 -0.222 0.000 1.233 357 L CB -1.123 40.615 42.059 -0.536 0.000 1.594 357 L HN 0.165 nan 8.230 nan 0.000 0.439 358 Y N -0.900 119.524 120.300 0.207 0.000 2.426 358 Y HA 0.460 5.010 4.550 0.000 0.000 0.344 358 Y C -2.218 173.827 175.900 0.242 0.000 1.256 358 Y CA -3.633 54.596 58.100 0.216 0.000 1.451 358 Y CB -0.916 37.652 38.460 0.180 0.000 1.342 358 Y HN 0.221 nan 8.280 nan 0.000 0.600 359 P HA 0.125 nan 4.420 nan 0.000 0.276 359 P C -1.074 176.439 177.300 0.355 0.000 1.235 359 P CA -0.158 62.953 63.100 0.018 0.000 0.772 359 P CB 0.688 32.183 31.700 -0.341 0.000 0.871 360 N N 1.584 120.437 118.700 0.255 0.000 2.604 360 N HA 0.139 4.879 4.740 0.000 0.000 0.297 360 N C 0.942 176.659 175.510 0.346 0.000 1.266 360 N CA -0.858 52.416 53.050 0.374 0.000 0.961 360 N CB -0.496 38.211 38.487 0.367 0.000 1.166 360 N HN 0.040 nan 8.380 nan 0.000 0.601 361 V N -0.312 119.743 119.914 0.234 0.000 2.453 361 V HA -0.236 3.884 4.120 0.000 0.000 0.252 361 V C 0.657 176.845 176.094 0.157 0.000 1.068 361 V CA 2.217 64.617 62.300 0.167 0.000 1.070 361 V CB -0.787 30.980 31.823 -0.093 0.000 0.664 361 V HN 0.595 nan 8.190 nan 0.000 0.461 362 D N -1.174 119.283 120.400 0.094 0.000 2.347 362 D HA -0.072 4.568 4.640 0.000 0.000 0.215 362 D C 1.652 177.980 176.300 0.047 0.000 0.976 362 D CA 0.838 54.878 54.000 0.066 0.000 0.884 362 D CB -0.038 40.804 40.800 0.069 0.000 0.915 362 D HN 0.624 nan 8.370 nan 0.000 0.526 363 F N 0.443 120.289 119.950 -0.174 0.000 2.128 363 F HA -0.175 4.352 4.527 0.000 0.000 0.295 363 F C 1.796 177.386 175.800 -0.349 0.000 1.100 363 F CA 1.286 59.047 58.000 -0.399 0.000 1.260 363 F CB -0.304 38.252 39.000 -0.739 0.000 1.009 363 F HN -0.120 nan 8.300 nan 0.000 0.476 364 Y N -0.285 120.062 120.300 0.078 0.000 2.263 364 Y HA -0.105 4.445 4.550 0.000 0.000 0.292 364 Y C 2.761 178.636 175.900 -0.042 0.000 1.130 364 Y CA 1.247 59.358 58.100 0.018 0.000 1.179 364 Y CB -0.964 37.576 38.460 0.134 0.000 0.998 364 Y HN -0.020 nan 8.280 nan 0.000 0.532 365 S N -0.083 115.689 115.700 0.120 0.000 2.368 365 S HA -0.151 4.319 4.470 0.000 0.000 0.224 365 S C 2.400 176.943 174.600 -0.096 0.000 1.029 365 S CA 1.156 59.407 58.200 0.086 0.000 0.988 365 S CB -0.927 62.388 63.200 0.191 0.000 0.838 365 S HN 0.665 nan 8.310 nan 0.000 0.462 366 G N 1.692 110.399 108.800 -0.155 0.000 2.440 366 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 366 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 366 G C 1.332 176.073 174.900 -0.266 0.000 1.154 366 G CA 0.714 45.618 45.100 -0.327 0.000 0.767 366 G HN 0.486 nan 8.290 nan 0.000 0.552 367 I N 0.476 120.903 120.570 -0.239 0.000 2.226 367 I HA -0.128 4.042 4.170 0.000 0.000 0.245 367 I C 2.666 178.740 176.117 -0.072 0.000 1.100 367 I CA 0.787 61.992 61.300 -0.159 0.000 1.374 367 I CB -0.195 37.697 38.000 -0.180 0.000 1.057 367 I HN 0.159 nan 8.210 nan 0.000 0.413 368 I N 0.504 121.041 120.570 -0.056 0.000 2.179 368 I HA -0.304 3.866 4.170 0.000 0.000 0.242 368 I C 2.442 178.535 176.117 -0.040 0.000 1.088 368 I CA 1.528 62.818 61.300 -0.017 0.000 1.357 368 I CB -0.321 37.690 38.000 0.018 0.000 1.051 368 I HN 0.200 nan 8.210 nan 0.000 0.409 369 L N 0.355 121.487 121.223 -0.151 0.000 2.093 369 L HA -0.195 4.145 4.340 0.000 0.000 0.208 369 L C 2.517 179.413 176.870 0.043 0.000 1.085 369 L CA 1.458 56.199 54.840 -0.166 0.000 0.755 369 L CB -0.525 41.118 42.059 -0.694 0.000 0.904 369 L HN 0.157 nan 8.230 nan 0.000 0.435 370 K N 0.081 120.522 120.400 0.069 0.000 2.097 370 K HA -0.084 4.236 4.320 0.000 0.000 0.205 370 K C 2.227 178.878 176.600 0.084 0.000 1.050 370 K CA 1.209 57.606 56.287 0.183 0.000 0.938 370 K CB -0.227 32.373 32.500 0.165 0.000 0.718 370 K HN 0.260 nan 8.250 nan 0.000 0.442 371 A N 0.901 123.743 122.820 0.036 0.000 2.015 371 A HA -0.115 4.205 4.320 0.000 0.000 0.219 371 A C 1.929 179.512 177.584 -0.001 0.000 1.163 371 A CA 1.304 53.350 52.037 0.015 0.000 0.646 371 A CB -0.398 18.607 19.000 0.008 0.000 0.806 371 A HN 0.206 nan 8.150 nan 0.000 0.448 372 M N -1.419 118.189 119.600 0.014 0.000 2.618 372 M HA 0.154 4.635 4.480 0.000 0.000 0.240 372 M C 1.393 177.645 176.300 -0.081 0.000 1.123 372 M CA 0.818 56.105 55.300 -0.022 0.000 1.060 372 M CB 0.196 32.844 32.600 0.080 0.000 1.535 372 M HN 0.613 nan 8.290 nan 0.000 0.507 373 G N 1.455 110.261 108.800 0.012 0.000 2.157 373 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 373 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 373 G C 0.130 175.117 174.900 0.145 0.000 0.979 373 G CA -0.392 44.726 45.100 0.030 0.000 0.650 373 G HN 0.445 nan 8.290 nan 0.000 0.529 374 I N 3.415 124.109 120.570 0.206 0.000 2.496 374 I HA 0.241 4.411 4.170 0.000 0.000 0.285 374 I C -1.075 175.113 176.117 0.118 0.000 1.080 374 I CA -1.881 59.502 61.300 0.138 0.000 1.404 374 I CB 0.886 38.998 38.000 0.187 0.000 1.403 374 I HN -0.018 nan 8.210 nan 0.000 0.539 375 P HA 0.094 nan 4.420 nan 0.000 0.272 375 P C 0.157 177.113 177.300 -0.573 0.000 1.223 375 P CA -0.264 62.739 63.100 -0.162 0.000 0.784 375 P CB 1.006 32.675 31.700 -0.053 0.000 0.923 376 S N 1.200 116.399 115.700 -0.834 0.000 2.419 376 S HA -0.136 4.334 4.470 0.000 0.000 0.233 376 S C 1.927 176.017 174.600 -0.850 0.000 1.016 376 S CA 1.770 59.058 58.200 -1.520 0.000 0.974 376 S CB -0.782 61.962 63.200 -0.760 0.000 0.786 376 S HN 0.726 nan 8.310 nan 0.000 0.492 377 S N 1.143 116.572 115.700 -0.453 0.000 2.442 377 S HA 0.057 4.527 4.470 0.000 0.000 0.236 377 S C 1.507 176.028 174.600 -0.133 0.000 1.007 377 S CA 0.743 58.767 58.200 -0.293 0.000 0.965 377 S CB -0.294 62.585 63.200 -0.535 0.000 0.773 377 S HN 0.287 nan 8.310 nan 0.000 0.504 378 M N 0.523 120.005 119.600 -0.198 0.000 2.561 378 M HA 0.357 4.837 4.480 0.000 0.000 0.238 378 M C 1.019 177.324 176.300 0.008 0.000 1.131 378 M CA -0.014 55.241 55.300 -0.074 0.000 1.046 378 M CB -1.227 31.303 32.600 -0.116 0.000 1.532 378 M HN 0.414 nan 8.290 nan 0.000 0.497 379 F N 0.671 120.465 119.950 -0.261 0.000 2.128 379 F HA -0.185 4.342 4.527 0.000 0.000 0.295 379 F C 2.460 177.712 175.800 -0.913 0.000 1.100 379 F CA 1.459 59.108 58.000 -0.585 0.000 1.260 379 F CB -0.567 38.220 39.000 -0.356 0.000 1.009 379 F HN 0.259 nan 8.300 nan 0.000 0.476 380 T N -1.878 112.584 114.554 -0.153 0.000 2.951 380 T HA -0.071 4.279 4.350 0.000 0.000 0.268 380 T C 1.753 176.415 174.700 -0.063 0.000 1.073 380 T CA 0.767 62.856 62.100 -0.018 0.000 1.134 380 T CB -0.894 68.099 68.868 0.208 0.000 0.884 380 T HN 0.066 nan 8.240 nan 0.000 0.479 381 V N 1.352 121.205 119.914 -0.103 0.000 2.427 381 V HA -0.059 4.061 4.120 0.000 0.000 0.248 381 V C 2.533 178.555 176.094 -0.121 0.000 1.051 381 V CA 1.317 63.564 62.300 -0.089 0.000 1.048 381 V CB -0.625 31.161 31.823 -0.061 0.000 0.666 381 V HN 0.483 nan 8.190 nan 0.000 0.456 382 I N -1.002 119.430 120.570 -0.230 0.000 2.286 382 I HA -0.163 4.007 4.170 0.000 0.000 0.245 382 I C 2.287 178.280 176.117 -0.207 0.000 1.104 382 I CA 1.640 62.768 61.300 -0.288 0.000 1.397 382 I CB -0.336 37.472 38.000 -0.321 0.000 1.072 382 I HN 0.214 nan 8.210 nan 0.000 0.417 383 F N 0.807 120.638 119.950 -0.198 0.000 2.134 383 F HA -0.212 4.315 4.527 0.000 0.000 0.299 383 F C 2.684 178.410 175.800 -0.123 0.000 1.097 383 F CA 0.567 58.412 58.000 -0.259 0.000 1.264 383 F CB -0.436 38.448 39.000 -0.193 0.000 1.001 383 F HN 0.045 nan 8.300 nan 0.000 0.479 384 A N 0.267 123.164 122.820 0.130 0.000 1.930 384 A HA -0.217 4.103 4.320 0.000 0.000 0.217 384 A C 2.188 179.778 177.584 0.010 0.000 1.175 384 A CA 1.440 53.553 52.037 0.127 0.000 0.627 384 A CB -0.759 18.393 19.000 0.253 0.000 0.815 384 A HN 0.459 nan 8.150 nan 0.000 0.443 385 M N -0.255 119.331 119.600 -0.024 0.000 2.086 385 M HA -0.143 4.337 4.480 0.000 0.000 0.261 385 M C 2.232 178.482 176.300 -0.083 0.000 1.067 385 M CA 1.881 57.147 55.300 -0.058 0.000 1.116 385 M CB -0.247 32.249 32.600 -0.172 0.000 1.348 385 M HN 0.394 nan 8.290 nan 0.000 0.407 386 A N 0.151 122.887 122.820 -0.139 0.000 1.930 386 A HA -0.170 4.150 4.320 0.000 0.000 0.217 386 A C 2.025 179.580 177.584 -0.048 0.000 1.175 386 A CA 1.690 53.650 52.037 -0.129 0.000 0.627 386 A CB -0.616 18.308 19.000 -0.128 0.000 0.815 386 A HN 0.560 nan 8.150 nan 0.000 0.443 387 R N 0.106 120.472 120.500 -0.224 0.000 2.237 387 R HA -0.029 4.311 4.340 0.000 0.000 0.219 387 R C 1.712 177.540 176.300 -0.786 0.000 1.080 387 R CA 1.859 57.626 56.100 -0.556 0.000 0.995 387 R CB -1.418 28.384 30.300 -0.830 0.000 0.875 387 R HN 0.432 nan 8.270 nan 0.000 0.462 388 T N -0.454 113.864 114.554 -0.393 0.000 2.803 388 T HA -0.154 4.196 4.350 0.000 0.000 0.269 388 T C 1.702 176.444 174.700 0.070 0.000 1.052 388 T CA 1.457 63.561 62.100 0.007 0.000 1.136 388 T CB -0.377 68.609 68.868 0.197 0.000 0.864 388 T HN 0.143 nan 8.240 nan 0.000 0.467 389 V N 1.316 121.246 119.914 0.027 0.000 2.407 389 V HA -0.047 4.073 4.120 0.000 0.000 0.248 389 V C 2.522 178.623 176.094 0.012 0.000 1.055 389 V CA 2.283 64.596 62.300 0.022 0.000 1.049 389 V CB -1.011 30.783 31.823 -0.048 0.000 0.662 389 V HN 0.561 nan 8.190 nan 0.000 0.455 390 G N -1.226 107.545 108.800 -0.048 0.000 2.402 390 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 390 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 390 G C 1.337 176.408 174.900 0.284 0.000 1.162 390 G CA 0.851 45.983 45.100 0.053 0.000 0.777 390 G HN 0.580 nan 8.290 nan 0.000 0.539 391 W N 0.915 122.340 121.300 0.208 0.000 2.358 391 W HA 0.073 4.733 4.660 0.000 0.000 0.303 391 W C 2.530 179.188 176.519 0.233 0.000 1.208 391 W CA 0.207 57.676 57.345 0.207 0.000 1.274 391 W CB -0.997 28.537 29.460 0.124 0.000 1.138 391 W HN 0.188 nan 8.180 nan 0.000 0.515 392 I N 0.188 120.981 120.570 0.372 0.000 2.286 392 I HA -0.271 3.899 4.170 0.000 0.000 0.248 392 I C 2.553 178.843 176.117 0.289 0.000 1.115 392 I CA 1.447 62.924 61.300 0.295 0.000 1.392 392 I CB -0.915 37.173 38.000 0.147 0.000 1.065 392 I HN -0.170 nan 8.210 nan 0.000 0.418 393 A N 0.175 123.100 122.820 0.175 0.000 1.877 393 A HA -0.222 4.098 4.320 0.000 0.000 0.216 393 A C 2.235 179.839 177.584 0.034 0.000 1.186 393 A CA 1.482 53.543 52.037 0.040 0.000 0.620 393 A CB -0.870 18.087 19.000 -0.071 0.000 0.822 393 A HN 0.412 nan 8.150 nan 0.000 0.443 394 H N -3.042 116.146 119.070 0.195 0.000 2.395 394 H HA -0.142 4.414 4.556 0.000 0.000 0.299 394 H C 1.960 177.423 175.328 0.224 0.000 1.070 394 H CA 1.614 57.778 56.048 0.193 0.000 1.356 394 H CB -0.290 29.612 29.762 0.234 0.000 1.401 394 H HN 0.812 nan 8.280 nan 0.000 0.524 395 W N 2.073 123.514 121.300 0.235 0.000 2.379 395 W HA -0.166 4.494 4.660 0.000 0.000 0.307 395 W C 2.494 179.137 176.519 0.206 0.000 1.200 395 W CA 1.714 59.177 57.345 0.197 0.000 1.297 395 W CB -0.255 29.299 29.460 0.157 0.000 1.140 395 W HN -0.091 nan 8.180 nan 0.000 0.507 396 S N 0.074 115.866 115.700 0.153 0.000 2.356 396 S HA -0.267 4.203 4.470 0.000 0.000 0.223 396 S C 1.704 176.246 174.600 -0.097 0.000 1.032 396 S CA 1.635 59.777 58.200 -0.096 0.000 1.005 396 S CB -0.652 62.569 63.200 0.035 0.000 0.867 396 S HN 0.488 nan 8.310 nan 0.000 0.449 397 E N 0.981 121.157 120.200 -0.039 0.000 2.058 397 E HA -0.190 4.160 4.350 0.000 0.000 0.194 397 E C 2.135 178.697 176.600 -0.062 0.000 0.997 397 E CA 1.037 57.404 56.400 -0.055 0.000 0.801 397 E CB -0.198 29.466 29.700 -0.059 0.000 0.746 397 E HN 0.345 nan 8.360 nan 0.000 0.450 398 M N 0.197 119.763 119.600 -0.057 0.000 2.144 398 M HA -0.221 4.259 4.480 0.000 0.000 0.260 398 M C 1.588 177.756 176.300 -0.219 0.000 1.067 398 M CA 1.840 57.073 55.300 -0.112 0.000 1.095 398 M CB -0.451 32.092 32.600 -0.095 0.000 1.365 398 M HN 0.238 nan 8.290 nan 0.000 0.406 399 H N -0.086 118.795 119.070 -0.316 0.000 2.260 399 H HA -0.067 4.489 4.556 0.000 0.000 0.304 399 H C 2.309 177.515 175.328 -0.202 0.000 1.059 399 H CA 2.794 58.647 56.048 -0.325 0.000 1.305 399 H CB -0.403 29.052 29.762 -0.512 0.000 1.388 399 H HN 0.540 nan 8.280 nan 0.000 0.496 400 S N 0.423 116.098 115.700 -0.041 0.000 2.440 400 S HA -0.199 4.271 4.470 0.000 0.000 0.240 400 S C 1.442 176.009 174.600 -0.055 0.000 1.014 400 S CA 1.532 59.702 58.200 -0.049 0.000 0.980 400 S CB -0.194 62.974 63.200 -0.052 0.000 0.775 400 S HN 0.306 nan 8.310 nan 0.000 0.499 401 D N 2.228 122.587 120.400 -0.069 0.000 2.074 401 D HA 0.191 4.831 4.640 0.000 0.000 0.221 401 D C 1.780 178.042 176.300 -0.064 0.000 0.972 401 D CA 1.866 55.828 54.000 -0.064 0.000 0.901 401 D CB -0.684 40.076 40.800 -0.068 0.000 1.047 401 D HN 0.544 nan 8.370 nan 0.000 0.453 402 G N -2.358 106.394 108.800 -0.080 0.000 3.941 402 G HA2 0.099 4.059 3.960 0.000 0.000 0.222 402 G HA3 0.099 4.059 3.960 0.000 0.000 0.222 402 G C 0.086 174.930 174.900 -0.094 0.000 1.118 402 G CA -0.089 44.967 45.100 -0.073 0.000 0.880 402 G HN 0.088 nan 8.290 nan 0.000 0.546 403 M N 1.513 121.027 119.600 -0.142 0.000 2.253 403 M HA -0.113 4.367 4.480 0.000 0.000 0.195 403 M C 0.093 176.314 176.300 -0.132 0.000 0.512 403 M CA 0.705 55.890 55.300 -0.191 0.000 0.442 403 M CB -1.231 31.252 32.600 -0.195 0.000 1.189 403 M HN 0.472 nan 8.290 nan 0.000 0.923 404 K N 0.950 121.282 120.400 -0.112 0.000 2.228 404 K HA 0.365 4.685 4.320 0.000 0.000 0.284 404 K C 0.023 176.574 176.600 -0.080 0.000 1.088 404 K CA -0.080 56.158 56.287 -0.081 0.000 0.941 404 K CB -0.238 32.220 32.500 -0.070 0.000 1.158 404 K HN 0.567 nan 8.250 nan 0.000 0.438 405 I N 2.058 122.588 120.570 -0.066 0.000 2.752 405 I HA -0.126 4.044 4.170 0.000 0.000 0.289 405 I C 0.756 176.851 176.117 -0.038 0.000 1.197 405 I CA -0.030 61.239 61.300 -0.051 0.000 1.432 405 I CB 0.398 38.379 38.000 -0.033 0.000 1.359 405 I HN 0.592 nan 8.210 nan 0.000 0.571 406 A N 7.889 130.689 122.820 -0.033 0.000 2.489 406 A HA 0.203 4.524 4.320 0.000 0.000 0.289 406 A C 0.462 178.048 177.584 0.002 0.000 1.216 406 A CA 0.023 52.045 52.037 -0.026 0.000 0.883 406 A CB -0.463 18.527 19.000 -0.017 0.000 1.110 406 A HN 0.794 nan 8.150 nan 0.000 0.523 407 R N 3.279 123.783 120.500 0.007 0.000 2.653 407 R HA 0.246 4.586 4.340 0.000 0.000 0.269 407 R C -2.367 173.961 176.300 0.046 0.000 1.603 407 R CA -0.985 55.130 56.100 0.025 0.000 1.671 407 R CB 0.937 31.248 30.300 0.019 0.000 1.300 407 R HN 0.692 nan 8.270 nan 0.000 0.668 408 P HA 0.250 nan 4.420 nan 0.000 0.274 408 P C -0.332 177.020 177.300 0.085 0.000 1.256 408 P CA -0.488 62.679 63.100 0.111 0.000 0.795 408 P CB 1.029 32.845 31.700 0.192 0.000 1.038 409 R N -0.128 120.429 120.500 0.094 0.000 2.602 409 R HA 0.440 4.780 4.340 0.000 0.000 0.237 409 R C 0.361 176.696 176.300 0.059 0.000 1.219 409 R CA -0.473 55.635 56.100 0.013 0.000 1.121 409 R CB 0.297 30.548 30.300 -0.082 0.000 1.408 409 R HN 0.732 nan 8.270 nan 0.000 0.559 410 Q N -0.490 119.329 119.800 0.030 0.000 2.377 410 Q HA 0.417 4.757 4.340 0.000 0.000 0.279 410 Q C -1.305 174.744 176.000 0.083 0.000 1.049 410 Q CA -0.792 55.068 55.803 0.096 0.000 0.825 410 Q CB 1.603 30.398 28.738 0.094 0.000 1.401 410 Q HN 0.416 nan 8.270 nan 0.000 0.404 411 L N 3.581 124.872 121.223 0.113 0.000 2.268 411 L HA 0.363 4.703 4.340 0.000 0.000 0.289 411 L C -1.433 175.448 176.870 0.019 0.000 1.064 411 L CA -0.631 54.207 54.840 -0.004 0.000 0.824 411 L CB 0.224 42.156 42.059 -0.212 0.000 1.202 411 L HN 0.858 nan 8.230 nan 0.000 0.433 412 Y N 4.508 124.771 120.300 -0.063 0.000 2.486 412 Y HA 0.138 4.689 4.550 0.000 0.000 0.348 412 Y C 0.523 176.386 175.900 -0.061 0.000 1.000 412 Y CA 0.182 58.253 58.100 -0.049 0.000 1.253 412 Y CB 0.758 39.193 38.460 -0.042 0.000 1.140 412 Y HN 0.575 nan 8.280 nan 0.000 0.526 413 T N 4.522 118.707 114.554 -0.615 0.000 3.252 413 T HA 0.272 4.622 4.350 0.000 0.000 0.286 413 T C 0.790 175.103 174.700 -0.645 0.000 1.013 413 T CA 0.088 61.894 62.100 -0.490 0.000 0.914 413 T CB 0.038 68.733 68.868 -0.288 0.000 1.131 413 T HN 0.829 nan 8.240 nan 0.000 0.529 414 G N 0.156 108.211 108.800 -1.241 0.000 2.509 414 G HA2 0.484 4.444 3.960 0.000 0.000 0.269 414 G HA3 0.484 4.444 3.960 0.000 0.000 0.269 414 G C -0.776 173.924 174.900 -0.333 0.000 1.416 414 G CA -0.656 43.998 45.100 -0.743 0.000 1.052 414 G HN 0.305 nan 8.290 nan 0.000 0.542 415 Y N 0.609 120.912 120.300 0.005 0.000 2.511 415 Y HA 0.239 4.789 4.550 0.000 0.000 0.332 415 Y C 1.005 177.026 175.900 0.202 0.000 1.177 415 Y CA 0.228 58.383 58.100 0.092 0.000 1.422 415 Y CB 0.623 39.136 38.460 0.087 0.000 1.271 415 Y HN 0.390 nan 8.280 nan 0.000 0.550 416 E N 2.291 122.679 120.200 0.313 0.000 2.374 416 E HA 0.075 4.425 4.350 0.000 0.000 0.260 416 E C -0.263 176.455 176.600 0.197 0.000 1.101 416 E CA -0.764 55.773 56.400 0.227 0.000 0.907 416 E CB 0.355 30.144 29.700 0.147 0.000 1.014 416 E HN 0.201 nan 8.360 nan 0.000 0.427 417 K N 2.764 123.236 120.400 0.119 0.000 2.473 417 K HA -0.103 4.217 4.320 0.000 0.000 0.277 417 K C -0.575 176.070 176.600 0.076 0.000 1.052 417 K CA 0.528 56.862 56.287 0.078 0.000 1.114 417 K CB -0.019 32.505 32.500 0.041 0.000 0.869 417 K HN 0.645 nan 8.250 nan 0.000 0.481 418 R N 2.194 122.730 120.500 0.061 0.000 2.795 418 R HA 0.393 4.733 4.340 0.000 0.000 0.275 418 R C -1.086 175.238 176.300 0.039 0.000 0.981 418 R CA -0.977 55.145 56.100 0.037 0.000 0.917 418 R CB 0.848 31.147 30.300 -0.002 0.000 1.202 418 R HN 0.327 nan 8.270 nan 0.000 0.469 419 D N 1.092 121.512 120.400 0.033 0.000 2.339 419 D HA 0.158 4.798 4.640 0.000 0.000 0.245 419 D C -1.221 175.130 176.300 0.085 0.000 1.115 419 D CA 0.120 54.151 54.000 0.052 0.000 0.917 419 D CB 0.724 41.536 40.800 0.020 0.000 1.192 419 D HN 0.345 nan 8.370 nan 0.000 0.428 420 F N 1.455 121.385 119.950 -0.033 0.000 2.436 420 F HA 0.491 5.018 4.527 -0.000 0.000 0.340 420 F C -0.562 175.221 175.800 -0.028 0.000 1.113 420 F CA -0.921 57.057 58.000 -0.037 0.000 1.022 420 F CB 1.123 40.103 39.000 -0.032 0.000 1.128 420 F HN 0.021 nan 8.300 nan 0.000 0.466 421 K N 4.821 124.639 120.400 -0.971 0.000 2.731 421 K HA 0.233 4.553 4.320 0.000 0.000 0.257 421 K C -0.898 175.185 176.600 -0.862 0.000 1.032 421 K CA -0.340 55.496 56.287 -0.751 0.000 0.983 421 K CB 1.317 33.619 32.500 -0.329 0.000 1.248 421 K HN 0.609 nan 8.250 nan 0.000 0.484 422 S N 2.123 117.235 115.700 -0.979 0.000 2.554 422 S HA -0.038 4.432 4.470 0.000 0.000 0.290 422 S C 0.323 174.786 174.600 -0.227 0.000 1.309 422 S CA 0.497 58.414 58.200 -0.472 0.000 1.047 422 S CB 0.315 63.432 63.200 -0.138 0.000 0.828 422 S HN 0.605 nan 8.310 nan 0.000 0.509 423 D N 1.202 121.532 120.400 -0.116 0.000 2.407 423 D HA 0.238 4.878 4.640 0.000 0.000 0.208 423 D C 0.610 176.890 176.300 -0.033 0.000 1.083 423 D CA 0.099 54.057 54.000 -0.069 0.000 0.844 423 D CB 0.066 40.839 40.800 -0.044 0.000 0.967 423 D HN 0.675 nan 8.370 nan 0.000 0.506 424 I N -2.071 118.491 120.570 -0.014 0.000 2.793 424 I HA 0.470 4.640 4.170 0.000 0.000 0.313 424 I C -0.167 175.951 176.117 0.001 0.000 0.998 424 I CA -0.805 60.497 61.300 0.004 0.000 1.140 424 I CB 1.917 39.933 38.000 0.026 0.000 1.327 424 I HN -0.366 nan 8.210 nan 0.000 0.491 425 K N 4.208 124.611 120.400 0.004 0.000 2.954 425 K HA 0.500 4.820 4.320 0.000 0.000 0.171 425 K C -0.760 175.844 176.600 0.008 0.000 1.079 425 K CA -0.470 55.819 56.287 0.003 0.000 0.908 425 K CB 0.500 32.998 32.500 -0.003 0.000 1.142 425 K HN 0.853 nan 8.250 nan 0.000 0.613 426 R N 0.000 120.509 120.500 0.015 0.000 2.786 426 R HA 0.000 4.340 4.340 0.000 0.000 0.208 426 R CA 0.000 56.109 56.100 0.015 0.000 0.921 426 R CB 0.000 30.308 30.300 0.013 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535