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 2zub_1_A DATA FIRST_RESID 13 DATA SEQUENCE TINDLPGISQ TVINKLIEAG YSSLETLAVA SPQDLSVAAG IPLSTAQKII DATA SEQUENCE KEARDALDIR FKTALEVKKE RMNVKKISTG SQALDGLLAG GIETRTMTEF DATA SEQUENCE FGEFGSGKTQ LCHQLSVNVQ LPPEKGGLSG KAVYIDTEGT FRWERIENMA DATA SEQUENCE KALGLDIDNV MNNIYYIRAI NTDHQIAIVD DLQELVSKDP SIKLIVVDSV DATA SEQUENCE TSHFRAEYPG RENLAVRQQK LNKHLHQLTR LAEVYDIAVI ITNQVMXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXHVPG IRIQLKKSRG NRRIARVVDA PHLPEGEVVF DATA SEQUENCE ALTEEGIRDA 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 13 T HA 0.000 nan 4.350 nan 0.000 0.228 13 T C 0.000 174.709 174.700 0.015 0.000 1.109 13 T CA 0.000 62.108 62.100 0.014 0.000 1.349 13 T CB 0.000 68.874 68.868 0.010 0.000 0.612 14 I N 0.298 120.881 120.570 0.021 0.000 3.059 14 I HA 0.155 4.325 4.170 0.000 0.000 0.270 14 I C 1.883 178.010 176.117 0.016 0.000 1.238 14 I CA 0.350 61.663 61.300 0.021 0.000 1.478 14 I CB -0.462 37.557 38.000 0.032 0.000 1.097 14 I HN -0.014 nan 8.210 nan 0.000 0.455 15 N N 2.834 121.543 118.700 0.015 0.000 2.094 15 N HA -0.194 4.546 4.740 0.000 0.000 0.191 15 N C 0.658 176.173 175.510 0.009 0.000 1.023 15 N CA 1.931 54.988 53.050 0.012 0.000 0.857 15 N CB -0.590 37.904 38.487 0.011 0.000 1.013 15 N HN 0.665 nan 8.380 nan 0.000 0.426 16 D N 0.891 121.297 120.400 0.009 0.000 3.038 16 D HA 0.054 4.694 4.640 0.000 0.000 0.243 16 D C 0.087 176.391 176.300 0.007 0.000 1.245 16 D CA -0.008 53.996 54.000 0.007 0.000 0.871 16 D CB -0.283 40.521 40.800 0.008 0.000 1.089 16 D HN 0.189 nan 8.370 nan 0.000 0.464 17 L N 1.301 122.528 121.223 0.007 0.000 2.357 17 L HA 0.290 4.630 4.340 0.000 0.000 0.273 17 L C -1.779 175.093 176.870 0.004 0.000 1.080 17 L CA -2.071 52.773 54.840 0.006 0.000 0.803 17 L CB 1.263 43.326 42.059 0.006 0.000 1.174 17 L HN -0.096 nan 8.230 nan 0.000 0.443 18 P HA -0.029 nan 4.420 nan 0.000 0.258 18 P C 0.265 177.565 177.300 0.001 0.000 1.187 18 P CA 0.172 63.273 63.100 0.003 0.000 0.767 18 P CB 0.291 31.993 31.700 0.003 0.000 0.770 19 G N 3.311 112.112 108.800 0.001 0.000 2.195 19 G HA2 -0.180 3.780 3.960 0.000 0.000 0.256 19 G HA3 -0.180 3.780 3.960 0.000 0.000 0.256 19 G C -0.368 174.531 174.900 -0.002 0.000 0.817 19 G CA -0.045 45.055 45.100 -0.000 0.000 1.235 19 G HN 0.656 nan 8.290 nan 0.000 0.358 20 I N 1.247 121.816 120.570 -0.002 0.000 2.607 20 I HA 0.560 4.731 4.170 0.000 0.000 0.290 20 I C 0.429 176.544 176.117 -0.003 0.000 1.129 20 I CA -0.803 60.495 61.300 -0.004 0.000 1.042 20 I CB 2.087 40.084 38.000 -0.004 0.000 1.242 20 I HN 0.571 nan 8.210 nan 0.000 0.421 21 S N 5.223 120.921 115.700 -0.004 0.000 2.516 21 S HA 0.131 4.602 4.470 0.000 0.000 0.282 21 S C 0.833 175.432 174.600 -0.002 0.000 1.286 21 S CA -0.305 57.893 58.200 -0.003 0.000 1.066 21 S CB 1.237 64.434 63.200 -0.004 0.000 0.884 21 S HN 0.704 nan 8.310 nan 0.000 0.491 22 Q N 2.595 122.395 119.800 -0.000 0.000 2.234 22 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 22 Q C 2.076 178.077 176.000 0.002 0.000 0.980 22 Q CA 2.232 58.036 55.803 0.002 0.000 0.869 22 Q CB -0.991 27.748 28.738 0.002 0.000 0.912 22 Q HN 0.965 nan 8.270 nan 0.000 0.436 23 T N -1.441 113.113 114.554 0.000 0.000 2.759 23 T HA -0.133 4.218 4.350 0.000 0.000 0.269 23 T C 1.593 176.292 174.700 -0.001 0.000 1.042 23 T CA 1.863 63.963 62.100 0.000 0.000 1.140 23 T CB -0.308 68.560 68.868 -0.001 0.000 0.864 23 T HN 0.292 nan 8.240 nan 0.000 0.455 24 V N -0.456 119.455 119.914 -0.004 0.000 2.446 24 V HA 0.124 4.244 4.120 0.000 0.000 0.244 24 V C 2.457 178.548 176.094 -0.005 0.000 1.039 24 V CA 1.295 63.590 62.300 -0.009 0.000 1.045 24 V CB -0.996 30.818 31.823 -0.015 0.000 0.681 24 V HN 0.532 nan 8.190 nan 0.000 0.459 25 I N 1.589 122.158 120.570 -0.000 0.000 2.381 25 I HA -0.266 3.904 4.170 0.000 0.000 0.255 25 I C 2.349 178.475 176.117 0.015 0.000 1.140 25 I CA 2.172 63.476 61.300 0.007 0.000 1.404 25 I CB -0.738 37.267 38.000 0.009 0.000 1.075 25 I HN 0.424 nan 8.210 nan 0.000 0.433 26 N N 1.084 119.791 118.700 0.012 0.000 2.148 26 N HA -0.100 4.641 4.740 0.000 0.000 0.186 26 N C 1.664 177.187 175.510 0.022 0.000 1.031 26 N CA 1.047 54.107 53.050 0.017 0.000 0.848 26 N CB -0.159 38.335 38.487 0.012 0.000 1.005 26 N HN 0.233 nan 8.380 nan 0.000 0.427 27 K N 0.550 120.958 120.400 0.013 0.000 2.160 27 K HA -0.129 4.191 4.320 0.000 0.000 0.206 27 K C 1.809 178.425 176.600 0.026 0.000 1.047 27 K CA 0.829 57.124 56.287 0.014 0.000 0.930 27 K CB -0.270 32.228 32.500 -0.003 0.000 0.720 27 K HN 0.205 nan 8.250 nan 0.000 0.450 28 L N 0.723 121.959 121.223 0.023 0.000 1.982 28 L HA -0.117 4.223 4.340 0.000 0.000 0.206 28 L C 2.531 179.480 176.870 0.132 0.000 1.078 28 L CA 0.943 55.814 54.840 0.052 0.000 0.749 28 L CB -0.391 41.683 42.059 0.026 0.000 0.894 28 L HN 0.160 nan 8.230 nan 0.000 0.436 29 I N -0.330 120.294 120.570 0.091 0.000 2.530 29 I HA -0.265 3.905 4.170 0.000 0.000 0.257 29 I C 2.297 178.458 176.117 0.074 0.000 1.179 29 I CA 1.246 62.596 61.300 0.083 0.000 1.440 29 I CB -0.048 37.983 38.000 0.052 0.000 1.087 29 I HN 0.357 nan 8.210 nan 0.000 0.440 30 E N 0.768 121.008 120.200 0.068 0.000 2.285 30 E HA -0.033 4.317 4.350 0.000 0.000 0.194 30 E C 1.976 178.620 176.600 0.074 0.000 0.997 30 E CA 1.001 57.434 56.400 0.055 0.000 0.845 30 E CB 0.178 29.901 29.700 0.039 0.000 0.782 30 E HN 0.641 nan 8.360 nan 0.000 0.491 31 A N -0.647 122.249 122.820 0.126 0.000 2.147 31 A HA 0.325 4.645 4.320 0.000 0.000 0.211 31 A C 1.647 179.326 177.584 0.160 0.000 1.160 31 A CA 1.166 53.309 52.037 0.177 0.000 0.781 31 A CB 0.285 19.449 19.000 0.274 0.000 0.842 31 A HN 0.256 nan 8.150 nan 0.000 0.475 32 G N -2.534 106.347 108.800 0.134 0.000 2.192 32 G HA2 -0.210 3.750 3.960 0.000 0.000 0.193 32 G HA3 -0.210 3.750 3.960 0.000 0.000 0.193 32 G C 0.018 174.885 174.900 -0.055 0.000 0.999 32 G CA 0.034 45.137 45.100 0.006 0.000 0.659 32 G HN 0.327 nan 8.290 nan 0.000 0.503 33 Y N 3.047 123.349 120.300 0.004 0.000 3.040 33 Y HA 0.302 4.852 4.550 0.000 0.000 0.392 33 Y C 2.261 178.164 175.900 0.004 0.000 1.105 33 Y CA 0.346 58.449 58.100 0.004 0.000 1.950 33 Y CB -0.385 38.077 38.460 0.004 0.000 2.014 33 Y HN 0.397 nan 8.280 nan 0.000 0.433 34 S N -0.850 114.893 115.700 0.072 0.000 2.380 34 S HA -0.174 4.296 4.470 0.000 0.000 0.217 34 S C 1.214 175.846 174.600 0.052 0.000 1.036 34 S CA 0.746 58.978 58.200 0.053 0.000 1.050 34 S CB -1.087 62.127 63.200 0.023 0.000 1.016 34 S HN 0.502 nan 8.310 nan 0.000 0.419 35 S N 1.714 117.432 115.700 0.030 0.000 2.560 35 S HA 0.272 4.743 4.470 0.000 0.000 0.284 35 S C 0.997 175.626 174.600 0.047 0.000 1.327 35 S CA -0.543 57.674 58.200 0.027 0.000 1.055 35 S CB 0.243 63.448 63.200 0.008 0.000 0.868 35 S HN 0.431 nan 8.310 nan 0.000 0.506 36 L N 1.604 122.849 121.223 0.036 0.000 2.093 36 L HA -0.134 4.206 4.340 0.000 0.000 0.208 36 L C 2.844 179.739 176.870 0.041 0.000 1.085 36 L CA 1.776 56.640 54.840 0.040 0.000 0.755 36 L CB -0.639 41.435 42.059 0.024 0.000 0.904 36 L HN 0.940 nan 8.230 nan 0.000 0.435 37 E N -1.118 119.098 120.200 0.027 0.000 2.204 37 E HA -0.198 4.152 4.350 0.000 0.000 0.195 37 E C 1.702 178.325 176.600 0.037 0.000 0.990 37 E CA 1.702 58.116 56.400 0.024 0.000 0.821 37 E CB -0.436 29.270 29.700 0.009 0.000 0.750 37 E HN 0.300 nan 8.360 nan 0.000 0.477 38 T N 1.088 115.669 114.554 0.046 0.000 2.942 38 T HA 0.053 4.403 4.350 0.000 0.000 0.265 38 T C 1.792 176.583 174.700 0.152 0.000 1.062 38 T CA 0.595 62.731 62.100 0.059 0.000 1.139 38 T CB -0.075 68.791 68.868 -0.004 0.000 0.883 38 T HN 0.100 nan 8.240 nan 0.000 0.468 39 L N 0.904 122.231 121.223 0.173 0.000 2.027 39 L HA -0.010 4.331 4.340 0.000 0.000 0.206 39 L C 3.065 179.991 176.870 0.093 0.000 1.074 39 L CA 1.093 56.038 54.840 0.174 0.000 0.745 39 L CB -0.685 41.442 42.059 0.112 0.000 0.898 39 L HN 0.217 nan 8.230 nan 0.000 0.433 40 A N -0.001 122.858 122.820 0.066 0.000 1.997 40 A HA -0.181 4.139 4.320 0.000 0.000 0.221 40 A C 1.580 179.192 177.584 0.047 0.000 1.172 40 A CA 1.993 54.057 52.037 0.044 0.000 0.645 40 A CB -0.877 18.144 19.000 0.034 0.000 0.813 40 A HN 0.361 nan 8.150 nan 0.000 0.454 41 V N -4.328 115.621 119.914 0.058 0.000 2.776 41 V HA 0.767 4.888 4.120 0.000 0.000 0.332 41 V C 0.047 176.185 176.094 0.073 0.000 1.201 41 V CA -0.301 62.031 62.300 0.054 0.000 1.401 41 V CB -0.813 31.036 31.823 0.043 0.000 1.552 41 V HN 0.742 nan 8.190 nan 0.000 0.605 42 A N 0.979 123.847 122.820 0.080 0.000 2.386 42 A HA 0.933 5.254 4.320 0.000 0.000 0.308 42 A C 0.137 177.751 177.584 0.049 0.000 1.128 42 A CA -0.451 51.645 52.037 0.098 0.000 0.789 42 A CB 1.720 20.814 19.000 0.158 0.000 1.325 42 A HN 0.789 nan 8.150 nan 0.000 0.437 43 S N 1.951 117.678 115.700 0.045 0.000 2.475 43 S HA 0.420 4.890 4.470 0.000 0.000 0.281 43 S C -1.929 172.669 174.600 -0.004 0.000 1.198 43 S CA -1.139 57.073 58.200 0.021 0.000 1.063 43 S CB 1.094 64.310 63.200 0.027 0.000 0.972 43 S HN 0.597 nan 8.310 nan 0.000 0.486 44 P HA -0.217 nan 4.420 nan 0.000 0.221 44 P C 1.069 178.355 177.300 -0.024 0.000 1.145 44 P CA 1.272 64.358 63.100 -0.024 0.000 0.795 44 P CB 0.197 31.887 31.700 -0.015 0.000 0.775 45 Q N -1.170 118.623 119.800 -0.011 0.000 2.391 45 Q HA 0.023 4.364 4.340 0.000 0.000 0.211 45 Q C 1.305 177.303 176.000 -0.004 0.000 0.908 45 Q CA 0.802 56.601 55.803 -0.008 0.000 0.920 45 Q CB -0.639 28.099 28.738 -0.001 0.000 1.056 45 Q HN 0.222 nan 8.270 nan 0.000 0.523 46 D N 0.635 121.037 120.400 0.003 0.000 2.271 46 D HA 0.009 4.649 4.640 0.000 0.000 0.206 46 D C 1.822 178.126 176.300 0.006 0.000 0.967 46 D CA 0.294 54.306 54.000 0.021 0.000 0.867 46 D CB 0.514 41.341 40.800 0.045 0.000 0.960 46 D HN 0.178 nan 8.370 nan 0.000 0.509 47 L N 0.294 121.490 121.223 -0.047 0.000 2.127 47 L HA 0.017 4.357 4.340 0.000 0.000 0.203 47 L C 2.239 179.034 176.870 -0.125 0.000 1.080 47 L CA 1.240 55.985 54.840 -0.157 0.000 0.768 47 L CB -0.561 41.365 42.059 -0.222 0.000 0.924 47 L HN -0.208 nan 8.230 nan 0.000 0.444 48 S N -0.850 114.805 115.700 -0.076 0.000 2.374 48 S HA -0.138 4.333 4.470 0.000 0.000 0.227 48 S C 1.560 176.137 174.600 -0.038 0.000 1.037 48 S CA 1.624 59.791 58.200 -0.055 0.000 1.024 48 S CB -0.326 62.853 63.200 -0.035 0.000 0.861 48 S HN 0.286 nan 8.310 nan 0.000 0.456 49 V N 1.277 121.178 119.914 -0.022 0.000 3.563 49 V HA 0.342 4.463 4.120 0.000 0.000 0.299 49 V C 1.477 177.574 176.094 0.005 0.000 1.290 49 V CA 0.714 63.011 62.300 -0.006 0.000 1.201 49 V CB -0.504 31.321 31.823 0.003 0.000 1.045 49 V HN 0.541 nan 8.190 nan 0.000 0.425 50 A N 0.008 122.824 122.820 -0.007 0.000 2.026 50 A HA 0.655 4.975 4.320 0.000 0.000 0.201 50 A C 1.727 179.319 177.584 0.013 0.000 1.318 50 A CA 0.866 52.919 52.037 0.027 0.000 0.857 50 A CB 0.248 19.280 19.000 0.054 0.000 0.939 50 A HN 0.562 nan 8.150 nan 0.000 0.476 51 A N -1.472 121.329 122.820 -0.033 0.000 2.616 51 A HA 0.490 4.811 4.320 0.000 0.000 0.294 51 A C 1.578 179.146 177.584 -0.027 0.000 1.091 51 A CA 0.866 52.887 52.037 -0.027 0.000 0.971 51 A CB -0.767 18.199 19.000 -0.057 0.000 1.222 51 A HN 1.758 nan 8.150 nan 0.000 0.521 52 G N 0.339 109.127 108.800 -0.021 0.000 2.542 52 G HA2 -0.354 3.606 3.960 0.000 0.000 0.251 52 G HA3 -0.354 3.606 3.960 0.000 0.000 0.251 52 G C 0.558 175.444 174.900 -0.025 0.000 1.016 52 G CA 0.762 45.851 45.100 -0.017 0.000 0.646 52 G HN 1.208 nan 8.290 nan 0.000 0.553 53 I N 3.675 124.224 120.570 -0.035 0.000 2.996 53 I HA 0.254 4.424 4.170 0.000 0.000 0.310 53 I C -1.246 174.849 176.117 -0.037 0.000 1.225 53 I CA -1.823 59.454 61.300 -0.039 0.000 1.442 53 I CB 0.332 38.298 38.000 -0.056 0.000 1.334 53 I HN 0.074 nan 8.210 nan 0.000 0.550 54 P HA -0.045 nan 4.420 nan 0.000 0.269 54 P C 0.475 177.758 177.300 -0.027 0.000 1.211 54 P CA -0.072 63.015 63.100 -0.023 0.000 0.781 54 P CB 0.399 32.089 31.700 -0.018 0.000 0.877 55 L N 1.109 122.319 121.223 -0.022 0.000 2.093 55 L HA -0.156 4.184 4.340 0.000 0.000 0.208 55 L C 2.519 179.376 176.870 -0.021 0.000 1.085 55 L CA 1.935 56.761 54.840 -0.022 0.000 0.755 55 L CB -1.692 40.357 42.059 -0.015 0.000 0.904 55 L HN 0.403 nan 8.230 nan 0.000 0.435 56 S N -0.339 115.351 115.700 -0.017 0.000 2.377 56 S HA -0.279 4.191 4.470 0.000 0.000 0.224 56 S C 2.203 176.793 174.600 -0.017 0.000 1.042 56 S CA 2.547 60.739 58.200 -0.014 0.000 1.086 56 S CB -0.534 62.660 63.200 -0.011 0.000 0.995 56 S HN 0.669 nan 8.310 nan 0.000 0.428 57 T N 0.648 115.189 114.554 -0.021 0.000 2.746 57 T HA 0.085 4.435 4.350 0.000 0.000 0.267 57 T C 1.972 176.651 174.700 -0.034 0.000 1.039 57 T CA 1.500 63.585 62.100 -0.024 0.000 1.142 57 T CB -1.155 67.698 68.868 -0.025 0.000 0.866 57 T HN 0.533 nan 8.240 nan 0.000 0.444 58 A N 2.335 125.129 122.820 -0.043 0.000 1.852 58 A HA -0.273 4.047 4.320 0.000 0.000 0.217 58 A C 2.472 180.028 177.584 -0.046 0.000 1.215 58 A CA 2.281 54.282 52.037 -0.061 0.000 0.641 58 A CB -1.263 17.698 19.000 -0.065 0.000 0.838 58 A HN 0.651 nan 8.150 nan 0.000 0.450 59 Q N -0.765 119.016 119.800 -0.032 0.000 2.082 59 Q HA -0.280 4.061 4.340 0.000 0.000 0.211 59 Q C 2.204 178.194 176.000 -0.016 0.000 1.002 59 Q CA 2.030 57.822 55.803 -0.020 0.000 0.868 59 Q CB -0.347 28.384 28.738 -0.013 0.000 0.931 59 Q HN 0.712 nan 8.270 nan 0.000 0.414 60 K N 1.118 121.508 120.400 -0.016 0.000 2.362 60 K HA -0.189 4.131 4.320 0.000 0.000 0.202 60 K C 1.866 178.459 176.600 -0.012 0.000 1.045 60 K CA 1.391 57.671 56.287 -0.012 0.000 0.936 60 K CB -0.128 32.365 32.500 -0.012 0.000 0.747 60 K HN 0.496 nan 8.250 nan 0.000 0.467 61 I N -3.256 117.302 120.570 -0.020 0.000 3.339 61 I HA 0.011 4.181 4.170 0.000 0.000 0.285 61 I C 1.767 177.875 176.117 -0.014 0.000 1.201 61 I CA 0.153 61.441 61.300 -0.020 0.000 1.434 61 I CB -0.097 37.883 38.000 -0.034 0.000 1.152 61 I HN -0.099 nan 8.210 nan 0.000 0.443 62 I N 1.940 122.500 120.570 -0.017 0.000 2.394 62 I HA -0.170 4.000 4.170 0.000 0.000 0.251 62 I C 2.368 178.489 176.117 0.007 0.000 1.136 62 I CA 1.415 62.713 61.300 -0.004 0.000 1.425 62 I CB -0.372 37.625 38.000 -0.006 0.000 1.079 62 I HN 0.213 nan 8.210 nan 0.000 0.425 63 K N 0.418 120.820 120.400 0.004 0.000 2.103 63 K HA -0.099 4.221 4.320 0.000 0.000 0.204 63 K C 1.908 178.514 176.600 0.010 0.000 1.052 63 K CA 0.827 57.119 56.287 0.009 0.000 0.945 63 K CB 0.024 32.528 32.500 0.007 0.000 0.722 63 K HN 0.157 nan 8.250 nan 0.000 0.443 64 E N 0.400 120.604 120.200 0.006 0.000 2.371 64 E HA -0.017 4.333 4.350 0.000 0.000 0.194 64 E C 1.696 178.301 176.600 0.010 0.000 1.012 64 E CA 0.468 56.872 56.400 0.007 0.000 0.860 64 E CB 0.193 29.895 29.700 0.003 0.000 0.811 64 E HN 0.270 nan 8.360 nan 0.000 0.502 65 A N 0.630 123.457 122.820 0.012 0.000 2.067 65 A HA -0.048 4.272 4.320 0.000 0.000 0.217 65 A C 2.127 179.722 177.584 0.018 0.000 1.156 65 A CA 0.795 52.843 52.037 0.018 0.000 0.683 65 A CB -0.105 18.910 19.000 0.025 0.000 0.808 65 A HN 0.035 nan 8.150 nan 0.000 0.455 66 R N -0.187 120.324 120.500 0.018 0.000 2.064 66 R HA -0.046 4.294 4.340 0.000 0.000 0.221 66 R C 1.184 177.493 176.300 0.015 0.000 1.136 66 R CA 1.035 57.147 56.100 0.019 0.000 0.980 66 R CB -0.159 30.156 30.300 0.025 0.000 0.876 66 R HN 0.390 nan 8.270 nan 0.000 0.437 67 D N 0.903 121.313 120.400 0.017 0.000 2.271 67 D HA -0.197 4.443 4.640 0.000 0.000 0.207 67 D C 1.519 177.825 176.300 0.010 0.000 0.983 67 D CA 1.211 55.221 54.000 0.016 0.000 0.878 67 D CB -0.016 40.793 40.800 0.016 0.000 0.920 67 D HN 0.373 nan 8.370 nan 0.000 0.479 68 A N 1.661 124.486 122.820 0.008 0.000 1.824 68 A HA -0.167 4.153 4.320 0.000 0.000 0.215 68 A C 1.975 179.558 177.584 -0.001 0.000 1.209 68 A CA 1.393 53.433 52.037 0.005 0.000 0.614 68 A CB -0.902 18.102 19.000 0.006 0.000 0.852 68 A HN 0.287 nan 8.150 nan 0.000 0.447 69 L N -0.659 120.561 121.223 -0.004 0.000 2.737 69 L HA 0.198 4.538 4.340 0.000 0.000 0.246 69 L C 0.189 177.047 176.870 -0.020 0.000 1.153 69 L CA -0.259 54.573 54.840 -0.014 0.000 0.920 69 L CB -1.614 40.436 42.059 -0.015 0.000 1.090 69 L HN 0.280 nan 8.230 nan 0.000 0.430 70 D N 1.983 122.377 120.400 -0.010 0.000 5.561 70 D HA -0.186 4.454 4.640 0.000 0.000 0.166 70 D C 0.184 176.464 176.300 -0.034 0.000 1.127 70 D CA 1.056 55.050 54.000 -0.009 0.000 0.720 70 D CB 0.403 41.204 40.800 0.002 0.000 1.322 70 D HN 0.384 nan 8.370 nan 0.000 0.745 71 I N 4.649 125.187 120.570 -0.053 0.000 2.428 71 I HA 0.181 4.351 4.170 0.000 0.000 0.289 71 I C 0.720 176.750 176.117 -0.144 0.000 1.019 71 I CA -0.367 60.849 61.300 -0.139 0.000 1.351 71 I CB 0.942 38.827 38.000 -0.191 0.000 1.412 71 I HN 0.054 nan 8.210 nan 0.000 0.513 72 R N 5.619 126.002 120.500 -0.195 0.000 2.534 72 R HA 0.446 4.787 4.340 0.000 0.000 0.301 72 R C -1.349 174.843 176.300 -0.181 0.000 0.961 72 R CA -0.940 55.103 56.100 -0.096 0.000 0.871 72 R CB 1.296 31.581 30.300 -0.023 0.000 1.170 72 R HN 0.348 nan 8.270 nan 0.000 0.446 73 F N 2.852 122.807 119.950 0.009 0.000 2.350 73 F HA 0.394 4.922 4.527 0.000 0.000 0.365 73 F C 0.962 176.766 175.800 0.008 0.000 1.122 73 F CA -0.274 57.731 58.000 0.008 0.000 1.139 73 F CB 0.876 39.880 39.000 0.007 0.000 1.220 73 F HN 0.057 nan 8.300 nan 0.000 0.499 74 K N 0.765 121.247 120.400 0.136 0.000 2.168 74 K HA 0.534 4.854 4.320 0.000 0.000 0.239 74 K C 0.211 176.865 176.600 0.091 0.000 0.999 74 K CA -0.984 55.357 56.287 0.090 0.000 0.900 74 K CB 1.288 33.816 32.500 0.045 0.000 1.111 74 K HN 0.550 nan 8.250 nan 0.000 0.452 75 T N -2.215 112.376 114.554 0.063 0.000 2.913 75 T HA 0.289 4.639 4.350 0.000 0.000 0.287 75 T C 1.174 175.898 174.700 0.041 0.000 1.008 75 T CA -0.472 61.659 62.100 0.052 0.000 1.067 75 T CB 1.524 70.414 68.868 0.038 0.000 0.996 75 T HN 0.568 nan 8.240 nan 0.000 0.513 76 A N 1.723 124.566 122.820 0.038 0.000 2.084 76 A HA -0.016 4.304 4.320 0.000 0.000 0.221 76 A C 2.041 179.639 177.584 0.023 0.000 1.161 76 A CA 1.448 53.502 52.037 0.029 0.000 0.653 76 A CB -0.907 18.109 19.000 0.027 0.000 0.802 76 A HN 0.834 nan 8.150 nan 0.000 0.457 77 L N -0.576 120.660 121.223 0.022 0.000 2.072 77 L HA -0.058 4.282 4.340 0.000 0.000 0.205 77 L C 2.250 179.130 176.870 0.017 0.000 1.079 77 L CA 2.017 56.868 54.840 0.018 0.000 0.752 77 L CB -0.542 41.527 42.059 0.016 0.000 0.906 77 L HN 0.347 nan 8.230 nan 0.000 0.436 78 E N -0.360 119.852 120.200 0.020 0.000 2.038 78 E HA -0.193 4.157 4.350 0.000 0.000 0.195 78 E C 2.223 178.832 176.600 0.016 0.000 1.000 78 E CA 1.856 58.267 56.400 0.019 0.000 0.803 78 E CB -0.441 29.274 29.700 0.024 0.000 0.750 78 E HN 0.383 nan 8.360 nan 0.000 0.448 79 V N 1.631 121.555 119.914 0.018 0.000 2.332 79 V HA -0.254 3.866 4.120 0.000 0.000 0.248 79 V C 2.562 178.663 176.094 0.012 0.000 1.055 79 V CA 2.054 64.362 62.300 0.014 0.000 1.038 79 V CB -0.483 31.349 31.823 0.015 0.000 0.651 79 V HN 0.256 nan 8.190 nan 0.000 0.450 80 K N -0.331 120.077 120.400 0.013 0.000 2.283 80 K HA -0.175 4.145 4.320 0.000 0.000 0.202 80 K C 2.142 178.748 176.600 0.009 0.000 1.048 80 K CA 0.939 57.233 56.287 0.011 0.000 0.948 80 K CB 0.055 32.562 32.500 0.012 0.000 0.742 80 K HN 0.297 nan 8.250 nan 0.000 0.458 81 K N 1.278 121.684 120.400 0.009 0.000 1.975 81 K HA -0.109 4.212 4.320 0.000 0.000 0.210 81 K C 1.931 178.535 176.600 0.006 0.000 1.041 81 K CA 1.638 57.929 56.287 0.007 0.000 0.942 81 K CB -0.498 32.006 32.500 0.008 0.000 0.729 81 K HN 0.311 nan 8.250 nan 0.000 0.439 82 E N 0.761 120.965 120.200 0.006 0.000 2.147 82 E HA -0.233 4.117 4.350 0.000 0.000 0.199 82 E C 2.161 178.763 176.600 0.003 0.000 1.005 82 E CA 1.141 57.542 56.400 0.003 0.000 0.810 82 E CB -0.191 29.512 29.700 0.004 0.000 0.736 82 E HN 0.071 nan 8.360 nan 0.000 0.460 83 R N 0.210 120.713 120.500 0.005 0.000 2.127 83 R HA -0.043 4.297 4.340 0.000 0.000 0.238 83 R C 2.143 178.447 176.300 0.006 0.000 1.134 83 R CA 1.399 57.503 56.100 0.006 0.000 0.975 83 R CB -0.094 30.211 30.300 0.008 0.000 0.865 83 R HN 0.277 nan 8.270 nan 0.000 0.447 84 M N -1.017 118.586 119.600 0.005 0.000 2.429 84 M HA -0.009 4.472 4.480 0.000 0.000 0.265 84 M C 1.824 178.126 176.300 0.003 0.000 1.120 84 M CA 0.660 55.964 55.300 0.005 0.000 1.173 84 M CB -0.347 32.256 32.600 0.006 0.000 1.343 84 M HN 0.091 nan 8.290 nan 0.000 0.464 85 N N 1.231 119.932 118.700 0.001 0.000 2.133 85 N HA -0.139 4.601 4.740 0.000 0.000 0.193 85 N C 0.051 175.559 175.510 -0.004 0.000 1.012 85 N CA 1.173 54.222 53.050 -0.002 0.000 0.871 85 N CB 0.240 38.725 38.487 -0.003 0.000 1.011 85 N HN 0.187 nan 8.380 nan 0.000 0.435 86 V N 1.219 121.131 119.914 -0.004 0.000 2.409 86 V HA 0.347 4.467 4.120 0.000 0.000 0.290 86 V C -1.036 175.058 176.094 -0.001 0.000 1.017 86 V CA -0.824 61.472 62.300 -0.007 0.000 0.841 86 V CB 1.371 33.185 31.823 -0.015 0.000 1.003 86 V HN -0.068 nan 8.190 nan 0.000 0.426 87 K N 5.637 126.038 120.400 0.002 0.000 2.312 87 K HA 0.511 4.831 4.320 0.000 0.000 0.287 87 K C -0.378 176.228 176.600 0.010 0.000 1.062 87 K CA 0.179 56.471 56.287 0.008 0.000 0.934 87 K CB 0.735 33.242 32.500 0.011 0.000 1.027 87 K HN 0.702 nan 8.250 nan 0.000 0.478 88 K N 2.865 123.273 120.400 0.013 0.000 2.328 88 K HA 0.481 4.801 4.320 0.000 0.000 0.246 88 K C -0.415 176.199 176.600 0.022 0.000 0.955 88 K CA -0.832 55.466 56.287 0.018 0.000 0.817 88 K CB 1.912 34.423 32.500 0.019 0.000 1.208 88 K HN 0.381 nan 8.250 nan 0.000 0.432 89 I N 2.459 123.046 120.570 0.029 0.000 2.312 89 I HA 0.037 4.207 4.170 0.000 0.000 0.291 89 I C 0.751 176.883 176.117 0.025 0.000 1.031 89 I CA -0.235 61.082 61.300 0.029 0.000 1.293 89 I CB 1.159 39.181 38.000 0.036 0.000 1.403 89 I HN 0.661 nan 8.210 nan 0.000 0.484 90 S N 3.063 118.773 115.700 0.017 0.000 2.608 90 S HA 0.160 4.631 4.470 0.000 0.000 0.261 90 S C 0.923 175.522 174.600 -0.002 0.000 1.314 90 S CA -0.057 58.148 58.200 0.008 0.000 0.992 90 S CB 1.197 64.401 63.200 0.007 0.000 0.935 90 S HN 0.774 nan 8.310 nan 0.000 0.564 91 T N -4.134 110.407 114.554 -0.022 0.000 3.040 91 T HA 0.538 4.888 4.350 0.000 0.000 0.266 91 T C 1.364 176.034 174.700 -0.050 0.000 1.005 91 T CA 0.430 62.498 62.100 -0.054 0.000 0.906 91 T CB -0.187 68.614 68.868 -0.112 0.000 1.082 91 T HN 1.818 nan 8.240 nan 0.000 0.531 92 G N 1.199 109.985 108.800 -0.024 0.000 2.258 92 G HA2 -0.242 3.719 3.960 0.000 0.000 0.233 92 G HA3 -0.242 3.719 3.960 0.000 0.000 0.233 92 G C 0.244 175.142 174.900 -0.003 0.000 1.006 92 G CA 0.157 45.252 45.100 -0.009 0.000 0.620 92 G HN 1.095 nan 8.290 nan 0.000 0.511 93 S N 0.549 116.234 115.700 -0.024 0.000 2.448 93 S HA 0.571 5.041 4.470 0.000 0.000 0.320 93 S C 1.096 175.691 174.600 -0.009 0.000 1.071 93 S CA -0.115 58.084 58.200 -0.003 0.000 1.113 93 S CB 1.375 64.561 63.200 -0.023 0.000 0.972 93 S HN 0.209 nan 8.310 nan 0.000 0.465 94 Q N 3.380 123.186 119.800 0.009 0.000 2.369 94 Q HA 0.020 4.360 4.340 0.000 0.000 0.206 94 Q C 1.974 177.979 176.000 0.009 0.000 0.963 94 Q CA 1.199 57.007 55.803 0.007 0.000 0.894 94 Q CB -0.212 28.533 28.738 0.012 0.000 0.965 94 Q HN 0.877 nan 8.270 nan 0.000 0.475 95 A N 0.241 123.074 122.820 0.020 0.000 1.874 95 A HA -0.109 4.211 4.320 0.000 0.000 0.214 95 A C 1.972 179.562 177.584 0.012 0.000 1.189 95 A CA 0.713 52.767 52.037 0.029 0.000 0.615 95 A CB -0.476 18.562 19.000 0.063 0.000 0.830 95 A HN 0.319 nan 8.150 nan 0.000 0.443 96 L N 0.513 121.725 121.223 -0.019 0.000 2.046 96 L HA -0.161 4.180 4.340 0.000 0.000 0.208 96 L C 1.574 178.421 176.870 -0.038 0.000 1.077 96 L CA 2.154 56.948 54.840 -0.077 0.000 0.747 96 L CB -1.056 40.855 42.059 -0.246 0.000 0.896 96 L HN 0.360 nan 8.230 nan 0.000 0.432 97 D N -0.702 119.682 120.400 -0.028 0.000 2.149 97 D HA -0.144 4.497 4.640 0.000 0.000 0.198 97 D C 2.062 178.361 176.300 -0.001 0.000 0.990 97 D CA 1.390 55.385 54.000 -0.008 0.000 0.839 97 D CB -0.260 40.538 40.800 -0.004 0.000 0.948 97 D HN 0.484 nan 8.370 nan 0.000 0.460 98 G N 0.990 109.788 108.800 -0.002 0.000 2.404 98 G HA2 -0.220 3.741 3.960 0.000 0.000 0.215 98 G HA3 -0.220 3.741 3.960 0.000 0.000 0.215 98 G C 1.623 176.519 174.900 -0.006 0.000 1.174 98 G CA 0.405 45.504 45.100 -0.003 0.000 0.780 98 G HN 0.225 nan 8.290 nan 0.000 0.537 99 L N 0.466 121.685 121.223 -0.007 0.000 2.081 99 L HA 0.033 4.373 4.340 0.000 0.000 0.212 99 L C 2.302 179.158 176.870 -0.023 0.000 1.080 99 L CA 1.435 56.266 54.840 -0.016 0.000 0.754 99 L CB -0.234 41.819 42.059 -0.012 0.000 0.893 99 L HN 0.208 nan 8.230 nan 0.000 0.433 100 L N -0.248 120.971 121.223 -0.007 0.000 2.629 100 L HA 0.294 4.635 4.340 0.000 0.000 0.230 100 L C 1.144 178.034 176.870 0.034 0.000 1.151 100 L CA 0.159 55.005 54.840 0.010 0.000 0.924 100 L CB -0.754 41.322 42.059 0.029 0.000 1.137 100 L HN 0.319 nan 8.230 nan 0.000 0.457 101 A N 0.705 123.538 122.820 0.020 0.000 2.466 101 A HA -0.077 4.243 4.320 0.000 0.000 0.295 101 A C 1.320 178.921 177.584 0.029 0.000 1.465 101 A CA 0.911 52.964 52.037 0.026 0.000 0.744 101 A CB -1.663 17.365 19.000 0.048 0.000 1.098 101 A HN 0.875 nan 8.150 nan 0.000 0.402 102 G N -2.409 106.403 108.800 0.020 0.000 2.905 102 G HA2 0.531 4.491 3.960 0.000 0.000 0.199 102 G HA3 0.531 4.491 3.960 0.000 0.000 0.199 102 G C 0.810 175.722 174.900 0.020 0.000 1.370 102 G CA 1.025 46.136 45.100 0.018 0.000 0.966 102 G HN 3.046 nan 8.290 nan 0.000 0.522 103 G N -0.751 108.067 108.800 0.030 0.000 2.345 103 G HA2 0.521 4.481 3.960 0.000 0.000 0.285 103 G HA3 0.521 4.481 3.960 0.000 0.000 0.285 103 G C -1.476 173.455 174.900 0.052 0.000 1.297 103 G CA -0.068 45.053 45.100 0.036 0.000 0.875 103 G HN 0.946 nan 8.290 nan 0.000 0.506 104 I N 1.866 122.473 120.570 0.062 0.000 2.618 104 I HA 0.227 4.397 4.170 0.000 0.000 0.284 104 I C 0.870 177.016 176.117 0.048 0.000 1.146 104 I CA 0.360 61.704 61.300 0.073 0.000 1.425 104 I CB 0.832 38.888 38.000 0.092 0.000 1.383 104 I HN 0.435 nan 8.210 nan 0.000 0.562 105 E N 3.467 123.692 120.200 0.040 0.000 2.280 105 E HA 0.411 4.761 4.350 0.000 0.000 0.264 105 E C -0.027 176.581 176.600 0.014 0.000 1.064 105 E CA -0.648 55.760 56.400 0.014 0.000 0.900 105 E CB 0.875 30.563 29.700 -0.019 0.000 1.123 105 E HN 0.671 nan 8.360 nan 0.000 0.418 106 T N -1.318 113.239 114.554 0.005 0.000 2.881 106 T HA 0.313 4.664 4.350 0.000 0.000 0.278 106 T C 0.374 175.075 174.700 0.002 0.000 0.982 106 T CA -0.793 61.314 62.100 0.012 0.000 0.989 106 T CB 0.793 69.670 68.868 0.015 0.000 1.058 106 T HN 0.620 nan 8.240 nan 0.000 0.529 107 R N -0.713 119.795 120.500 0.013 0.000 3.422 107 R HA -0.138 4.202 4.340 0.000 0.000 0.267 107 R C -0.203 176.096 176.300 -0.002 0.000 1.074 107 R CA 0.938 57.043 56.100 0.008 0.000 0.718 107 R CB -2.410 27.886 30.300 -0.006 0.000 1.157 107 R HN 1.046 nan 8.270 nan 0.000 0.440 108 T N -1.141 113.416 114.554 0.005 0.000 2.977 108 T HA 0.446 4.797 4.350 0.000 0.000 0.345 108 T C -1.172 173.534 174.700 0.010 0.000 1.562 108 T CA -0.778 61.324 62.100 0.003 0.000 1.090 108 T CB 1.667 70.534 68.868 -0.002 0.000 1.383 108 T HN 0.265 nan 8.240 nan 0.000 0.484 109 M N 3.369 122.972 119.600 0.005 0.000 2.238 109 M HA 0.604 5.084 4.480 0.000 0.000 0.350 109 M C -1.010 175.288 176.300 -0.003 0.000 1.138 109 M CA -0.149 55.152 55.300 0.001 0.000 1.040 109 M CB 1.364 33.955 32.600 -0.015 0.000 1.639 109 M HN 0.693 nan 8.290 nan 0.000 0.451 110 T N 3.767 118.322 114.554 0.002 0.000 2.824 110 T HA 0.338 4.688 4.350 0.000 0.000 0.282 110 T C -1.164 173.506 174.700 -0.049 0.000 0.993 110 T CA -0.645 61.426 62.100 -0.050 0.000 0.967 110 T CB 1.469 70.310 68.868 -0.046 0.000 0.960 110 T HN 0.684 nan 8.240 nan 0.000 0.441 111 E N 2.713 122.838 120.200 -0.125 0.000 2.145 111 E HA 0.451 4.802 4.350 0.000 0.000 0.270 111 E C -1.376 175.135 176.600 -0.148 0.000 0.906 111 E CA -0.627 55.760 56.400 -0.022 0.000 0.761 111 E CB 0.793 30.538 29.700 0.075 0.000 1.116 111 E HN 0.431 nan 8.360 nan 0.000 0.408 112 F N 5.064 125.065 119.950 0.086 0.000 2.436 112 F HA 0.450 4.977 4.527 0.000 0.000 0.340 112 F C -0.313 175.558 175.800 0.118 0.000 1.113 112 F CA -0.713 57.296 58.000 0.014 0.000 1.022 112 F CB 0.932 39.925 39.000 -0.012 0.000 1.128 112 F HN 0.346 nan 8.300 nan 0.000 0.466 113 F N 0.641 120.689 119.950 0.164 0.000 2.601 113 F HA 0.996 5.524 4.527 0.000 0.000 0.309 113 F C -0.441 175.422 175.800 0.106 0.000 1.089 113 F CA -1.267 56.800 58.000 0.112 0.000 0.940 113 F CB 1.640 40.674 39.000 0.057 0.000 1.273 113 F HN 0.714 nan 8.300 nan 0.000 0.450 114 G N 1.258 110.232 108.800 0.289 0.000 2.321 114 G HA2 0.327 4.288 3.960 0.000 0.000 0.296 114 G HA3 0.327 4.288 3.960 0.000 0.000 0.296 114 G C -1.997 173.003 174.900 0.167 0.000 1.287 114 G CA -1.049 44.162 45.100 0.186 0.000 0.846 114 G HN 0.810 nan 8.290 nan 0.000 0.508 115 E N -0.483 119.793 120.200 0.127 0.000 2.374 115 E HA 0.346 4.696 4.350 0.000 0.000 0.260 115 E C -0.317 176.368 176.600 0.141 0.000 1.101 115 E CA -0.556 55.928 56.400 0.140 0.000 0.907 115 E CB 1.379 31.152 29.700 0.121 0.000 1.014 115 E HN 0.398 nan 8.360 nan 0.000 0.427 116 F N 1.151 121.133 119.950 0.054 0.000 2.579 116 F HA -0.014 4.513 4.527 0.000 0.000 0.397 116 F C 1.355 177.175 175.800 0.034 0.000 1.027 116 F CA 1.867 59.894 58.000 0.046 0.000 1.217 116 F CB 0.039 39.059 39.000 0.034 0.000 0.986 116 F HN 0.651 nan 8.300 nan 0.000 0.551 117 G N 3.096 111.478 108.800 -0.698 0.000 2.176 117 G HA2 -0.326 3.634 3.960 0.000 0.000 0.253 117 G HA3 -0.326 3.634 3.960 0.000 0.000 0.253 117 G C 1.103 175.884 174.900 -0.197 0.000 0.979 117 G CA 0.411 45.225 45.100 -0.476 0.000 0.641 117 G HN 0.794 nan 8.290 nan 0.000 0.530 118 S N -0.368 115.265 115.700 -0.111 0.000 2.469 118 S HA 0.284 4.754 4.470 0.000 0.000 0.238 118 S C 2.346 176.949 174.600 0.005 0.000 0.998 118 S CA 2.083 60.264 58.200 -0.031 0.000 0.957 118 S CB -0.189 63.026 63.200 0.025 0.000 0.764 118 S HN 2.233 nan 8.310 nan 0.000 0.514 119 G N 1.427 110.208 108.800 -0.032 0.000 2.278 119 G HA2 -0.298 3.663 3.960 0.000 0.000 0.210 119 G HA3 -0.298 3.663 3.960 0.000 0.000 0.210 119 G C 0.906 175.793 174.900 -0.021 0.000 1.000 119 G CA 0.347 45.464 45.100 0.030 0.000 0.635 119 G HN 0.527 nan 8.290 nan 0.000 0.495 120 K N 0.074 120.462 120.400 -0.020 0.000 2.144 120 K HA -0.190 4.130 4.320 0.000 0.000 0.209 120 K C 2.033 178.616 176.600 -0.029 0.000 1.047 120 K CA 2.335 58.594 56.287 -0.047 0.000 0.927 120 K CB -0.874 31.671 32.500 0.076 0.000 0.716 120 K HN 0.379 nan 8.250 nan 0.000 0.454 121 T N 1.862 116.429 114.554 0.022 0.000 2.770 121 T HA -0.099 4.251 4.350 0.000 0.000 0.258 121 T C 1.976 176.816 174.700 0.232 0.000 1.039 121 T CA 1.377 63.564 62.100 0.145 0.000 1.143 121 T CB -0.143 68.803 68.868 0.130 0.000 0.866 121 T HN 0.411 nan 8.240 nan 0.000 0.428 122 Q N 1.244 121.080 119.800 0.059 0.000 2.170 122 Q HA -0.000 4.340 4.340 0.000 0.000 0.203 122 Q C 2.247 178.288 176.000 0.068 0.000 0.976 122 Q CA 0.995 56.809 55.803 0.020 0.000 0.858 122 Q CB -1.060 27.637 28.738 -0.068 0.000 0.907 122 Q HN 0.367 nan 8.270 nan 0.000 0.433 123 L N 0.849 122.053 121.223 -0.031 0.000 2.265 123 L HA -0.068 4.272 4.340 0.000 0.000 0.215 123 L C 2.070 178.887 176.870 -0.088 0.000 1.117 123 L CA 1.114 55.857 54.840 -0.162 0.000 0.782 123 L CB -0.523 41.263 42.059 -0.454 0.000 0.914 123 L HN 0.254 nan 8.230 nan 0.000 0.441 124 C N -1.303 118.027 119.300 0.050 0.000 2.486 124 C HA -0.076 4.384 4.460 0.000 0.000 0.279 124 C C 2.559 177.686 174.990 0.230 0.000 1.302 124 C CA 0.462 59.547 59.018 0.112 0.000 1.720 124 C CB -1.031 26.795 27.740 0.143 0.000 2.030 124 C HN 0.620 nan 8.230 nan 0.000 0.490 125 H N 0.080 119.282 119.070 0.221 0.000 2.357 125 H HA -0.123 4.433 4.556 0.000 0.000 0.301 125 H C 2.162 177.558 175.328 0.114 0.000 1.082 125 H CA 1.767 57.937 56.048 0.203 0.000 1.342 125 H CB -0.471 29.334 29.762 0.072 0.000 1.389 125 H HN 0.344 nan 8.280 nan 0.000 0.511 126 Q N 0.813 120.724 119.800 0.185 0.000 2.112 126 Q HA -0.126 4.214 4.340 0.000 0.000 0.206 126 Q C 2.079 178.123 176.000 0.073 0.000 0.987 126 Q CA 1.476 57.332 55.803 0.088 0.000 0.858 126 Q CB -0.444 28.305 28.738 0.019 0.000 0.905 126 Q HN 0.508 nan 8.270 nan 0.000 0.420 127 L N -0.668 120.593 121.223 0.063 0.000 2.109 127 L HA -0.106 4.234 4.340 0.000 0.000 0.207 127 L C 2.245 179.167 176.870 0.086 0.000 1.086 127 L CA 1.201 56.074 54.840 0.054 0.000 0.760 127 L CB -0.438 41.640 42.059 0.032 0.000 0.910 127 L HN 0.154 nan 8.230 nan 0.000 0.437 128 S N -0.560 115.218 115.700 0.130 0.000 2.442 128 S HA -0.110 4.360 4.470 0.000 0.000 0.236 128 S C 1.866 176.542 174.600 0.128 0.000 1.007 128 S CA 0.842 59.133 58.200 0.152 0.000 0.965 128 S CB 0.007 63.347 63.200 0.233 0.000 0.773 128 S HN 0.193 nan 8.310 nan 0.000 0.504 129 V N 1.723 121.707 119.914 0.116 0.000 2.825 129 V HA 0.064 4.184 4.120 0.000 0.000 0.246 129 V C 1.584 177.717 176.094 0.066 0.000 1.068 129 V CA 0.928 63.283 62.300 0.092 0.000 1.088 129 V CB -0.438 31.440 31.823 0.091 0.000 0.733 129 V HN 0.346 nan 8.190 nan 0.000 0.468 130 N N 0.936 119.671 118.700 0.058 0.000 2.409 130 N HA -0.093 4.648 4.740 0.000 0.000 0.179 130 N C 1.777 177.312 175.510 0.043 0.000 1.032 130 N CA 1.354 54.430 53.050 0.043 0.000 0.898 130 N CB -0.226 38.281 38.487 0.032 0.000 0.971 130 N HN 0.517 nan 8.380 nan 0.000 0.441 131 V N -1.200 118.745 119.914 0.052 0.000 2.759 131 V HA -0.137 3.983 4.120 0.000 0.000 0.256 131 V C 1.653 177.775 176.094 0.048 0.000 1.080 131 V CA 1.319 63.650 62.300 0.050 0.000 1.101 131 V CB -0.590 31.268 31.823 0.060 0.000 0.698 131 V HN 0.187 nan 8.190 nan 0.000 0.477 132 Q N 0.413 120.243 119.800 0.049 0.000 2.187 132 Q HA 0.199 4.540 4.340 0.000 0.000 0.199 132 Q C 0.971 176.992 176.000 0.035 0.000 0.957 132 Q CA 0.567 56.396 55.803 0.043 0.000 0.857 132 Q CB -0.096 28.668 28.738 0.043 0.000 0.929 132 Q HN 0.612 nan 8.270 nan 0.000 0.453 133 L N 2.308 123.551 121.223 0.033 0.000 2.461 133 L HA 0.124 4.465 4.340 0.000 0.000 0.259 133 L C -1.969 174.916 176.870 0.025 0.000 1.248 133 L CA -1.588 53.268 54.840 0.027 0.000 0.823 133 L CB -0.529 41.545 42.059 0.025 0.000 1.111 133 L HN -0.008 nan 8.230 nan 0.000 0.516 134 P HA 0.257 nan 4.420 nan 0.000 0.285 134 P C -2.428 174.883 177.300 0.018 0.000 1.269 134 P CA -2.055 61.057 63.100 0.020 0.000 0.844 134 P CB 1.126 32.836 31.700 0.017 0.000 1.094 135 P HA -0.275 nan 4.420 nan 0.000 0.219 135 P C 1.602 178.910 177.300 0.014 0.000 1.158 135 P CA 2.095 65.205 63.100 0.016 0.000 0.895 135 P CB -0.228 31.480 31.700 0.014 0.000 0.792 136 E N 0.095 120.303 120.200 0.013 0.000 2.153 136 E HA -0.207 4.143 4.350 0.000 0.000 0.194 136 E C 1.393 178.000 176.600 0.013 0.000 0.988 136 E CA 1.274 57.681 56.400 0.012 0.000 0.811 136 E CB -0.756 28.951 29.700 0.012 0.000 0.746 136 E HN 0.312 nan 8.360 nan 0.000 0.466 137 K N -0.111 120.298 120.400 0.014 0.000 2.404 137 K HA 0.097 4.417 4.320 0.000 0.000 0.194 137 K C 0.859 177.469 176.600 0.015 0.000 1.023 137 K CA 0.584 56.880 56.287 0.015 0.000 1.094 137 K CB 0.819 33.328 32.500 0.016 0.000 0.841 137 K HN 0.406 nan 8.250 nan 0.000 0.523 138 G N 0.751 109.561 108.800 0.016 0.000 2.184 138 G HA2 -0.182 3.779 3.960 0.000 0.000 0.206 138 G HA3 -0.182 3.779 3.960 0.000 0.000 0.206 138 G C 0.359 175.271 174.900 0.020 0.000 0.995 138 G CA -0.221 44.889 45.100 0.016 0.000 0.651 138 G HN 0.494 nan 8.290 nan 0.000 0.511 139 G N -1.007 107.806 108.800 0.022 0.000 2.828 139 G HA2 0.693 4.653 3.960 0.000 0.000 0.244 139 G HA3 0.693 4.653 3.960 0.000 0.000 0.244 139 G C 0.543 175.459 174.900 0.026 0.000 1.365 139 G CA -0.414 44.702 45.100 0.026 0.000 1.041 139 G HN 0.670 nan 8.290 nan 0.000 0.560 140 L N -0.698 120.542 121.223 0.029 0.000 3.410 140 L HA 0.257 4.597 4.340 0.000 0.000 0.309 140 L C 0.996 177.885 176.870 0.031 0.000 1.254 140 L CA -0.129 54.728 54.840 0.029 0.000 1.048 140 L CB 0.804 42.882 42.059 0.032 0.000 1.442 140 L HN 0.501 nan 8.230 nan 0.000 0.615 141 S N 0.990 116.709 115.700 0.031 0.000 3.581 141 S HA -0.162 4.308 4.470 0.000 0.000 0.354 141 S C 0.674 175.297 174.600 0.039 0.000 1.059 141 S CA 0.744 58.963 58.200 0.032 0.000 1.060 141 S CB -1.087 62.129 63.200 0.027 0.000 0.908 141 S HN 0.735 nan 8.310 nan 0.000 0.475 142 G N -0.132 108.695 108.800 0.045 0.000 2.820 142 G HA2 0.684 4.645 3.960 0.000 0.000 0.291 142 G HA3 0.684 4.645 3.960 0.000 0.000 0.291 142 G C -0.678 174.263 174.900 0.067 0.000 1.323 142 G CA -0.924 44.209 45.100 0.056 0.000 1.055 142 G HN 0.289 nan 8.290 nan 0.000 0.520 143 K N -0.770 119.685 120.400 0.091 0.000 2.221 143 K HA 0.688 5.008 4.320 0.000 0.000 0.243 143 K C -0.528 176.154 176.600 0.137 0.000 0.968 143 K CA -0.548 55.811 56.287 0.120 0.000 0.846 143 K CB 2.310 34.923 32.500 0.189 0.000 1.141 143 K HN 0.567 nan 8.250 nan 0.000 0.434 144 A N 1.199 124.110 122.820 0.152 0.000 2.355 144 A HA 0.609 4.929 4.320 0.000 0.000 0.324 144 A C -1.033 176.678 177.584 0.212 0.000 1.117 144 A CA -0.698 51.430 52.037 0.151 0.000 0.785 144 A CB 1.296 20.377 19.000 0.135 0.000 1.254 144 A HN 0.379 nan 8.150 nan 0.000 0.453 145 V N 2.332 122.338 119.914 0.153 0.000 2.349 145 V HA 0.200 4.320 4.120 0.000 0.000 0.284 145 V C -1.188 174.954 176.094 0.079 0.000 1.014 145 V CA -0.236 62.151 62.300 0.145 0.000 0.826 145 V CB 0.710 32.554 31.823 0.036 0.000 1.009 145 V HN 0.799 nan 8.190 nan 0.000 0.431 146 Y N 5.721 125.994 120.300 -0.045 0.000 2.425 146 Y HA 0.523 5.073 4.550 0.000 0.000 0.347 146 Y C 0.334 176.100 175.900 -0.224 0.000 0.976 146 Y CA -0.423 57.608 58.100 -0.115 0.000 1.190 146 Y CB 0.830 39.195 38.460 -0.158 0.000 1.136 146 Y HN 0.546 nan 8.280 nan 0.000 0.517 147 I N 6.049 126.521 120.570 -0.163 0.000 2.281 147 I HA 0.067 4.237 4.170 0.000 0.000 0.293 147 I C -0.237 175.856 176.117 -0.040 0.000 1.085 147 I CA -0.327 60.902 61.300 -0.118 0.000 1.257 147 I CB 0.238 38.195 38.000 -0.071 0.000 1.430 147 I HN 0.540 nan 8.210 nan 0.000 0.489 148 D N 4.720 125.114 120.400 -0.010 0.000 2.339 148 D HA 0.079 4.719 4.640 0.000 0.000 0.256 148 D C 0.878 177.258 176.300 0.133 0.000 1.214 148 D CA 0.380 54.482 54.000 0.170 0.000 0.877 148 D CB 1.349 42.232 40.800 0.139 0.000 1.111 148 D HN 0.444 nan 8.370 nan 0.000 0.478 149 T N 2.871 117.525 114.554 0.167 0.000 3.004 149 T HA 0.012 4.363 4.350 0.000 0.000 0.243 149 T C 0.820 175.614 174.700 0.157 0.000 1.020 149 T CA 0.528 62.733 62.100 0.174 0.000 1.145 149 T CB 0.281 69.205 68.868 0.093 0.000 0.876 149 T HN 0.393 nan 8.240 nan 0.000 0.449 150 E N 0.227 120.505 120.200 0.130 0.000 2.685 150 E HA 0.408 4.758 4.350 0.000 0.000 0.208 150 E C 0.462 177.165 176.600 0.171 0.000 0.996 150 E CA -0.287 56.183 56.400 0.116 0.000 1.054 150 E CB 0.825 30.568 29.700 0.071 0.000 1.075 150 E HN 0.389 nan 8.360 nan 0.000 0.460 151 G N 2.045 110.977 108.800 0.221 0.000 2.298 151 G HA2 -0.327 3.633 3.960 0.000 0.000 0.287 151 G HA3 -0.327 3.633 3.960 0.000 0.000 0.287 151 G C 0.852 175.907 174.900 0.260 0.000 1.075 151 G CA 0.777 46.025 45.100 0.247 0.000 0.960 151 G HN 0.425 nan 8.290 nan 0.000 0.502 152 T N -3.027 111.723 114.554 0.326 0.000 3.051 152 T HA 0.351 4.701 4.350 0.000 0.000 0.255 152 T C 1.161 176.073 174.700 0.353 0.000 1.085 152 T CA 0.434 62.726 62.100 0.321 0.000 1.109 152 T CB 0.215 69.302 68.868 0.365 0.000 0.921 152 T HN 0.813 nan 8.240 nan 0.000 0.488 153 F N 3.460 123.541 119.950 0.218 0.000 2.595 153 F HA 0.455 4.982 4.527 0.001 0.000 0.359 153 F C 0.363 176.232 175.800 0.115 0.000 1.147 153 F CA -0.457 57.580 58.000 0.062 0.000 1.341 153 F CB 0.404 39.402 39.000 -0.003 0.000 1.104 153 F HN -0.030 nan 8.300 nan 0.000 0.603 154 R N 6.952 126.984 120.500 -0.779 0.000 2.522 154 R HA 0.038 4.378 4.340 0.000 0.000 0.283 154 R C 0.387 176.134 176.300 -0.921 0.000 1.074 154 R CA -0.511 55.175 56.100 -0.689 0.000 0.925 154 R CB 0.748 30.746 30.300 -0.504 0.000 1.205 154 R HN 0.988 nan 8.270 nan 0.000 0.436 155 W N 2.109 123.075 121.300 -0.558 0.000 2.576 155 W HA 0.045 4.705 4.660 0.000 0.000 0.270 155 W C 0.114 176.507 176.519 -0.211 0.000 1.255 155 W CA 0.360 57.495 57.345 -0.349 0.000 1.314 155 W CB 0.041 29.429 29.460 -0.120 0.000 1.101 155 W HN 0.444 nan 8.180 nan 0.000 0.595 156 E N 1.316 121.017 120.200 -0.832 0.000 2.265 156 E HA -0.164 4.186 4.350 0.000 0.000 0.196 156 E C 2.063 178.498 176.600 -0.275 0.000 0.996 156 E CA 1.421 57.434 56.400 -0.645 0.000 0.832 156 E CB -0.358 28.806 29.700 -0.893 0.000 0.756 156 E HN 0.260 nan 8.360 nan 0.000 0.491 157 R N 0.248 120.562 120.500 -0.311 0.000 2.057 157 R HA 0.030 4.370 4.340 0.000 0.000 0.224 157 R C 1.777 178.028 176.300 -0.081 0.000 1.136 157 R CA 0.754 56.710 56.100 -0.240 0.000 0.968 157 R CB -0.069 29.970 30.300 -0.434 0.000 0.863 157 R HN 0.061 nan 8.270 nan 0.000 0.433 158 I N 1.699 122.263 120.570 -0.011 0.000 2.623 158 I HA -0.229 3.941 4.170 0.000 0.000 0.261 158 I C 2.009 178.182 176.117 0.093 0.000 1.204 158 I CA 1.425 62.786 61.300 0.101 0.000 1.444 158 I CB -1.075 37.030 38.000 0.176 0.000 1.094 158 I HN 0.459 nan 8.210 nan 0.000 0.451 159 E N 1.311 121.563 120.200 0.088 0.000 2.030 159 E HA -0.158 4.192 4.350 0.000 0.000 0.189 159 E C 1.797 178.425 176.600 0.048 0.000 0.974 159 E CA 0.807 57.269 56.400 0.102 0.000 0.807 159 E CB 0.104 29.915 29.700 0.185 0.000 0.771 159 E HN 0.316 nan 8.360 nan 0.000 0.451 160 N N 0.342 119.047 118.700 0.008 0.000 2.272 160 N HA -0.164 4.576 4.740 0.000 0.000 0.185 160 N C 1.658 177.168 175.510 0.000 0.000 1.014 160 N CA 1.400 54.444 53.050 -0.009 0.000 0.870 160 N CB -0.144 38.316 38.487 -0.046 0.000 0.975 160 N HN 0.352 nan 8.380 nan 0.000 0.433 161 M N -0.481 119.124 119.600 0.009 0.000 2.334 161 M HA 0.128 4.608 4.480 0.000 0.000 0.266 161 M C 2.072 178.392 176.300 0.032 0.000 1.082 161 M CA 0.850 56.163 55.300 0.021 0.000 1.141 161 M CB -0.081 32.542 32.600 0.037 0.000 1.380 161 M HN 0.135 nan 8.290 nan 0.000 0.440 162 A N 0.721 123.566 122.820 0.042 0.000 1.929 162 A HA -0.102 4.218 4.320 0.000 0.000 0.216 162 A C 2.134 179.736 177.584 0.031 0.000 1.176 162 A CA 1.372 53.434 52.037 0.042 0.000 0.628 162 A CB -0.334 18.697 19.000 0.051 0.000 0.816 162 A HN 0.356 nan 8.150 nan 0.000 0.444 163 K N -0.290 120.127 120.400 0.028 0.000 1.984 163 K HA -0.029 4.292 4.320 0.000 0.000 0.209 163 K C 2.356 178.965 176.600 0.015 0.000 1.046 163 K CA 1.111 57.410 56.287 0.021 0.000 0.934 163 K CB -0.362 32.149 32.500 0.019 0.000 0.717 163 K HN 0.384 nan 8.250 nan 0.000 0.438 164 A N 1.247 124.074 122.820 0.012 0.000 1.948 164 A HA -0.156 4.164 4.320 0.000 0.000 0.220 164 A C 1.838 179.429 177.584 0.012 0.000 1.177 164 A CA 1.451 53.493 52.037 0.009 0.000 0.636 164 A CB -0.606 18.398 19.000 0.006 0.000 0.815 164 A HN 0.239 nan 8.150 nan 0.000 0.449 165 L N -0.602 120.631 121.223 0.016 0.000 2.629 165 L HA 0.207 4.547 4.340 0.000 0.000 0.230 165 L C 1.340 178.220 176.870 0.017 0.000 1.151 165 L CA 0.175 55.026 54.840 0.017 0.000 0.924 165 L CB -0.597 41.475 42.059 0.022 0.000 1.137 165 L HN 0.534 nan 8.230 nan 0.000 0.457 166 G N 1.570 110.379 108.800 0.016 0.000 2.386 166 G HA2 -0.271 3.689 3.960 0.000 0.000 0.295 166 G HA3 -0.271 3.689 3.960 0.000 0.000 0.295 166 G C -0.116 174.794 174.900 0.016 0.000 0.979 166 G CA 0.289 45.398 45.100 0.014 0.000 1.193 166 G HN 0.303 nan 8.290 nan 0.000 0.508 167 L N -1.020 120.215 121.223 0.019 0.000 2.298 167 L HA 0.567 4.908 4.340 0.000 0.000 0.268 167 L C 0.384 177.265 176.870 0.018 0.000 1.010 167 L CA -1.216 53.635 54.840 0.020 0.000 0.812 167 L CB 1.113 43.187 42.059 0.026 0.000 1.331 167 L HN 0.120 nan 8.230 nan 0.000 0.450 168 D N 0.841 121.250 120.400 0.015 0.000 2.470 168 D HA 0.152 4.793 4.640 0.000 0.000 0.226 168 D C 1.389 177.697 176.300 0.012 0.000 1.196 168 D CA -0.284 53.722 54.000 0.010 0.000 0.979 168 D CB 0.325 41.128 40.800 0.005 0.000 1.059 168 D HN 0.314 nan 8.370 nan 0.000 0.515 169 I N 2.590 123.171 120.570 0.018 0.000 2.267 169 I HA -0.448 3.723 4.170 0.000 0.000 0.239 169 I C 1.837 177.961 176.117 0.013 0.000 0.984 169 I CA 1.673 62.988 61.300 0.026 0.000 1.272 169 I CB -1.387 36.629 38.000 0.027 0.000 0.976 169 I HN 0.544 nan 8.210 nan 0.000 0.407 170 D N 0.806 121.202 120.400 -0.006 0.000 2.092 170 D HA -0.259 4.381 4.640 0.000 0.000 0.193 170 D C 1.804 178.093 176.300 -0.019 0.000 0.994 170 D CA 1.994 55.980 54.000 -0.023 0.000 0.828 170 D CB -1.080 39.702 40.800 -0.031 0.000 0.963 170 D HN 0.463 nan 8.370 nan 0.000 0.450 171 N N 0.220 118.914 118.700 -0.010 0.000 2.381 171 N HA -0.107 4.633 4.740 0.000 0.000 0.182 171 N C 1.701 177.210 175.510 -0.002 0.000 1.025 171 N CA 0.581 53.625 53.050 -0.010 0.000 0.888 171 N CB 0.130 38.614 38.487 -0.005 0.000 0.965 171 N HN 0.032 nan 8.380 nan 0.000 0.438 172 V N 0.310 120.232 119.914 0.014 0.000 2.488 172 V HA -0.057 4.063 4.120 0.000 0.000 0.246 172 V C 2.050 178.166 176.094 0.037 0.000 1.046 172 V CA 1.222 63.541 62.300 0.031 0.000 1.053 172 V CB -0.360 31.492 31.823 0.049 0.000 0.679 172 V HN 0.405 nan 8.190 nan 0.000 0.458 173 M N 0.365 119.986 119.600 0.034 0.000 2.630 173 M HA -0.049 4.432 4.480 0.000 0.000 0.254 173 M C 1.665 177.955 176.300 -0.016 0.000 1.092 173 M CA 0.909 56.234 55.300 0.042 0.000 1.087 173 M CB -0.354 32.267 32.600 0.035 0.000 1.453 173 M HN 0.377 nan 8.290 nan 0.000 0.509 174 N N 0.120 118.795 118.700 -0.042 0.000 2.325 174 N HA 0.006 4.746 4.740 0.000 0.000 0.182 174 N C 0.675 176.098 175.510 -0.143 0.000 1.088 174 N CA 0.530 53.526 53.050 -0.091 0.000 0.879 174 N CB 0.307 38.750 38.487 -0.073 0.000 0.983 174 N HN 0.134 nan 8.380 nan 0.000 0.471 175 N N -0.046 118.598 118.700 -0.093 0.000 2.270 175 N HA 0.181 4.921 4.740 0.000 0.000 0.198 175 N C -0.719 174.738 175.510 -0.088 0.000 1.117 175 N CA 0.177 53.169 53.050 -0.098 0.000 0.845 175 N CB 1.064 39.541 38.487 -0.017 0.000 0.980 175 N HN 0.308 nan 8.380 nan 0.000 0.486 176 I N 1.253 121.765 120.570 -0.095 0.000 2.382 176 I HA 0.219 4.389 4.170 0.000 0.000 0.285 176 I C -0.649 175.422 176.117 -0.077 0.000 1.007 176 I CA -0.772 60.523 61.300 -0.007 0.000 1.142 176 I CB 0.691 38.738 38.000 0.079 0.000 1.289 176 I HN -0.134 nan 8.210 nan 0.000 0.453 177 Y N 5.809 126.132 120.300 0.039 0.000 2.319 177 Y HA 0.267 4.817 4.550 0.000 0.000 0.328 177 Y C -0.217 175.707 175.900 0.039 0.000 1.133 177 Y CA 0.177 58.296 58.100 0.032 0.000 1.265 177 Y CB 0.744 39.210 38.460 0.010 0.000 1.218 177 Y HN 0.446 nan 8.280 nan 0.000 0.508 178 Y N 4.049 124.366 120.300 0.027 0.000 2.545 178 Y HA 0.755 5.305 4.550 0.000 0.000 0.348 178 Y C -1.349 174.539 175.900 -0.021 0.000 1.002 178 Y CA -1.600 56.441 58.100 -0.097 0.000 1.039 178 Y CB 1.588 39.856 38.460 -0.319 0.000 1.271 178 Y HN 0.614 nan 8.280 nan 0.000 0.467 179 I N 4.999 124.970 120.570 -0.999 0.000 2.718 179 I HA 0.323 4.494 4.170 0.000 0.000 0.287 179 I C -2.012 173.740 176.117 -0.608 0.000 1.645 179 I CA -0.552 60.417 61.300 -0.551 0.000 1.030 179 I CB 1.336 39.240 38.000 -0.159 0.000 1.470 179 I HN 0.806 nan 8.210 nan 0.000 0.455 180 R N 5.421 125.746 120.500 -0.292 0.000 2.312 180 R HA 0.778 5.118 4.340 0.000 0.000 0.311 180 R C -0.658 175.618 176.300 -0.041 0.000 1.004 180 R CA -0.397 55.638 56.100 -0.108 0.000 0.902 180 R CB 1.698 32.042 30.300 0.073 0.000 1.073 180 R HN 0.673 nan 8.270 nan 0.000 0.457 181 A N 6.236 129.067 122.820 0.018 0.000 2.478 181 A HA 0.189 4.510 4.320 0.000 0.000 0.327 181 A C 1.328 178.887 177.584 -0.042 0.000 1.431 181 A CA -0.619 51.427 52.037 0.015 0.000 1.014 181 A CB -0.333 18.730 19.000 0.104 0.000 1.143 181 A HN 0.993 nan 8.150 nan 0.000 0.532 182 I N 0.414 120.855 120.570 -0.214 0.000 2.454 182 I HA -0.098 4.073 4.170 0.000 0.000 0.254 182 I C 0.518 176.306 176.117 -0.549 0.000 1.156 182 I CA 1.359 62.502 61.300 -0.261 0.000 1.433 182 I CB -0.499 37.315 38.000 -0.310 0.000 1.082 182 I HN 0.663 nan 8.210 nan 0.000 0.432 183 N N -0.989 117.294 118.700 -0.695 0.000 3.277 183 N HA 0.189 4.929 4.740 0.000 0.000 0.278 183 N C 0.350 175.538 175.510 -0.537 0.000 1.544 183 N CA -0.097 52.443 53.050 -0.849 0.000 0.869 183 N CB 0.382 38.685 38.487 -0.307 0.000 1.584 183 N HN -0.060 nan 8.380 nan 0.000 0.564 184 T N -1.620 112.701 114.554 -0.388 0.000 2.674 184 T HA -0.116 4.234 4.350 0.000 0.000 0.265 184 T C 0.756 175.354 174.700 -0.170 0.000 1.039 184 T CA 1.696 63.561 62.100 -0.392 0.000 1.150 184 T CB -0.619 67.910 68.868 -0.564 0.000 0.864 184 T HN 0.498 nan 8.240 nan 0.000 0.427 185 D N 0.663 121.001 120.400 -0.103 0.000 2.149 185 D HA -0.146 4.495 4.640 0.000 0.000 0.194 185 D C 2.131 178.387 176.300 -0.074 0.000 1.001 185 D CA 1.228 55.187 54.000 -0.069 0.000 0.849 185 D CB -0.419 40.320 40.800 -0.103 0.000 0.939 185 D HN 0.503 nan 8.370 nan 0.000 0.449 186 H N 0.377 119.400 119.070 -0.077 0.000 2.299 186 H HA -0.064 4.493 4.556 0.000 0.000 0.302 186 H C 2.213 177.540 175.328 -0.003 0.000 1.078 186 H CA 1.271 57.289 56.048 -0.049 0.000 1.323 186 H CB -0.110 29.599 29.762 -0.088 0.000 1.381 186 H HN 0.258 nan 8.280 nan 0.000 0.498 187 Q N 0.712 120.589 119.800 0.128 0.000 2.029 187 Q HA -0.179 4.162 4.340 0.000 0.000 0.209 187 Q C 2.482 178.650 176.000 0.281 0.000 0.999 187 Q CA 1.968 57.878 55.803 0.178 0.000 0.857 187 Q CB -0.174 28.656 28.738 0.153 0.000 0.926 187 Q HN 0.406 nan 8.270 nan 0.000 0.415 188 I N 0.370 121.099 120.570 0.265 0.000 2.151 188 I HA -0.339 3.831 4.170 0.000 0.000 0.243 188 I C 2.399 178.616 176.117 0.166 0.000 1.080 188 I CA 1.260 62.771 61.300 0.352 0.000 1.339 188 I CB -0.456 37.707 38.000 0.271 0.000 1.039 188 I HN 0.326 nan 8.210 nan 0.000 0.409 189 A N 0.503 123.371 122.820 0.079 0.000 1.968 189 A HA -0.105 4.216 4.320 0.000 0.000 0.217 189 A C 2.242 179.841 177.584 0.025 0.000 1.169 189 A CA 1.183 53.233 52.037 0.021 0.000 0.638 189 A CB -0.639 18.335 19.000 -0.043 0.000 0.812 189 A HN 0.379 nan 8.150 nan 0.000 0.446 190 I N -0.616 119.988 120.570 0.056 0.000 2.252 190 I HA -0.187 3.983 4.170 0.000 0.000 0.245 190 I C 2.237 178.352 176.117 -0.004 0.000 1.102 190 I CA 0.962 62.282 61.300 0.033 0.000 1.385 190 I CB -0.166 37.866 38.000 0.053 0.000 1.064 190 I HN 0.130 nan 8.210 nan 0.000 0.414 191 V N 0.629 120.547 119.914 0.006 0.000 2.594 191 V HA -0.263 3.858 4.120 0.000 0.000 0.253 191 V C 1.912 177.949 176.094 -0.094 0.000 1.069 191 V CA 1.698 63.948 62.300 -0.084 0.000 1.082 191 V CB -0.691 30.992 31.823 -0.233 0.000 0.680 191 V HN 0.404 nan 8.190 nan 0.000 0.469 192 D N -0.059 120.310 120.400 -0.052 0.000 2.117 192 D HA -0.156 4.485 4.640 0.000 0.000 0.198 192 D C 1.881 178.147 176.300 -0.056 0.000 0.982 192 D CA 1.423 55.396 54.000 -0.046 0.000 0.828 192 D CB -0.239 40.550 40.800 -0.019 0.000 0.967 192 D HN 0.427 nan 8.370 nan 0.000 0.464 193 D N -0.564 119.804 120.400 -0.053 0.000 2.312 193 D HA -0.076 4.564 4.640 0.000 0.000 0.211 193 D C 1.834 178.072 176.300 -0.103 0.000 0.964 193 D CA 0.031 53.993 54.000 -0.063 0.000 0.877 193 D CB 0.037 40.809 40.800 -0.046 0.000 0.924 193 D HN -0.050 nan 8.370 nan 0.000 0.515 194 L N 0.743 121.895 121.223 -0.118 0.000 2.127 194 L HA -0.165 4.175 4.340 0.000 0.000 0.211 194 L C 2.181 178.911 176.870 -0.233 0.000 1.089 194 L CA 1.638 56.377 54.840 -0.168 0.000 0.757 194 L CB -0.703 41.263 42.059 -0.154 0.000 0.899 194 L HN 0.162 nan 8.230 nan 0.000 0.434 195 Q N -0.622 119.055 119.800 -0.205 0.000 2.020 195 Q HA -0.282 4.058 4.340 0.000 0.000 0.202 195 Q C 2.183 178.047 176.000 -0.228 0.000 0.982 195 Q CA 2.107 57.755 55.803 -0.258 0.000 0.838 195 Q CB -0.231 28.446 28.738 -0.101 0.000 0.899 195 Q HN 0.633 nan 8.270 nan 0.000 0.423 196 E N -0.211 119.911 120.200 -0.130 0.000 2.204 196 E HA -0.198 4.152 4.350 0.000 0.000 0.195 196 E C 2.023 178.549 176.600 -0.124 0.000 0.990 196 E CA 0.764 57.109 56.400 -0.091 0.000 0.821 196 E CB -0.011 29.653 29.700 -0.060 0.000 0.750 196 E HN 0.359 nan 8.360 nan 0.000 0.477 197 L N 0.434 121.550 121.223 -0.179 0.000 2.056 197 L HA -0.129 4.211 4.340 0.000 0.000 0.207 197 L C 2.402 179.129 176.870 -0.239 0.000 1.078 197 L CA 1.523 56.227 54.840 -0.226 0.000 0.749 197 L CB -0.343 41.538 42.059 -0.297 0.000 0.901 197 L HN 0.204 nan 8.230 nan 0.000 0.433 198 V N -4.431 115.318 119.914 -0.273 0.000 2.970 198 V HA -0.064 4.056 4.120 0.000 0.000 0.260 198 V C 2.180 178.215 176.094 -0.098 0.000 1.100 198 V CA 1.558 63.720 62.300 -0.230 0.000 1.122 198 V CB -0.833 30.773 31.823 -0.362 0.000 0.721 198 V HN 0.394 nan 8.190 nan 0.000 0.483 199 S N 0.387 116.044 115.700 -0.072 0.000 2.377 199 S HA -0.086 4.385 4.470 0.000 0.000 0.223 199 S C 1.911 176.515 174.600 0.008 0.000 1.030 199 S CA 1.588 59.812 58.200 0.039 0.000 0.970 199 S CB -0.334 62.900 63.200 0.058 0.000 0.830 199 S HN 0.734 nan 8.310 nan 0.000 0.473 200 K N 0.896 121.277 120.400 -0.031 0.000 2.063 200 K HA -0.139 4.181 4.320 0.000 0.000 0.208 200 K C -0.138 176.459 176.600 -0.006 0.000 1.048 200 K CA 1.565 57.839 56.287 -0.022 0.000 0.928 200 K CB 0.077 32.549 32.500 -0.047 0.000 0.713 200 K HN 0.152 nan 8.250 nan 0.000 0.442 201 D N -0.500 119.882 120.400 -0.030 0.000 2.358 201 D HA 0.153 4.793 4.640 0.000 0.000 0.253 201 D C -2.072 174.236 176.300 0.014 0.000 1.288 201 D CA -2.206 51.804 54.000 0.017 0.000 0.950 201 D CB 1.859 42.697 40.800 0.063 0.000 1.197 201 D HN -0.015 nan 8.370 nan 0.000 0.550 202 P HA -0.089 nan 4.420 nan 0.000 0.226 202 P C 1.292 178.625 177.300 0.056 0.000 1.153 202 P CA 0.328 63.459 63.100 0.051 0.000 0.777 202 P CB 0.464 32.198 31.700 0.057 0.000 0.794 203 S N -0.519 115.220 115.700 0.065 0.000 2.500 203 S HA -0.054 4.417 4.470 0.000 0.000 0.239 203 S C 1.002 175.652 174.600 0.083 0.000 0.989 203 S CA 0.075 58.319 58.200 0.074 0.000 0.951 203 S CB -1.080 62.171 63.200 0.085 0.000 0.759 203 S HN 0.053 nan 8.310 nan 0.000 0.523 204 I N 2.076 122.693 120.570 0.079 0.000 2.452 204 I HA 0.174 4.344 4.170 0.000 0.000 0.287 204 I C 0.856 177.001 176.117 0.046 0.000 1.079 204 I CA -0.214 61.130 61.300 0.073 0.000 1.387 204 I CB 0.948 38.961 38.000 0.022 0.000 1.404 204 I HN -0.004 nan 8.210 nan 0.000 0.522 205 K N 5.463 125.895 120.400 0.053 0.000 2.440 205 K HA 0.367 4.687 4.320 0.000 0.000 0.207 205 K C -0.556 176.068 176.600 0.039 0.000 1.112 205 K CA -0.081 56.233 56.287 0.045 0.000 1.036 205 K CB 0.723 33.251 32.500 0.046 0.000 0.935 205 K HN 0.392 nan 8.250 nan 0.000 0.564 206 L N 0.958 122.207 121.223 0.043 0.000 2.410 206 L HA 0.555 4.895 4.340 0.000 0.000 0.270 206 L C -1.344 175.541 176.870 0.024 0.000 0.983 206 L CA -0.599 54.263 54.840 0.037 0.000 0.822 206 L CB 1.561 43.651 42.059 0.051 0.000 1.285 206 L HN -0.073 nan 8.230 nan 0.000 0.409 207 I N 4.804 125.374 120.570 -0.000 0.000 2.569 207 I HA 0.661 4.831 4.170 0.000 0.000 0.296 207 I C -1.121 174.967 176.117 -0.048 0.000 1.028 207 I CA -0.957 60.327 61.300 -0.028 0.000 1.082 207 I CB 2.307 40.277 38.000 -0.050 0.000 1.264 207 I HN 0.284 nan 8.210 nan 0.000 0.429 208 V N 6.149 125.999 119.914 -0.106 0.000 2.612 208 V HA 0.362 4.482 4.120 0.000 0.000 0.301 208 V C -0.635 175.298 176.094 -0.269 0.000 1.059 208 V CA -0.644 61.538 62.300 -0.198 0.000 0.886 208 V CB 2.118 33.744 31.823 -0.329 0.000 1.007 208 V HN 0.371 nan 8.190 nan 0.000 0.426 209 V N 2.950 122.767 119.914 -0.162 0.000 2.350 209 V HA 0.382 4.502 4.120 0.000 0.000 0.285 209 V C -0.381 175.660 176.094 -0.087 0.000 1.014 209 V CA -0.547 61.691 62.300 -0.102 0.000 0.831 209 V CB 1.649 33.484 31.823 0.021 0.000 1.000 209 V HN 0.928 nan 8.190 nan 0.000 0.433 210 D N 3.111 123.441 120.400 -0.117 0.000 2.316 210 D HA 0.427 5.067 4.640 0.000 0.000 0.245 210 D C 0.339 176.673 176.300 0.058 0.000 1.171 210 D CA 0.493 54.483 54.000 -0.017 0.000 0.856 210 D CB 0.559 41.387 40.800 0.047 0.000 1.090 210 D HN 0.724 nan 8.370 nan 0.000 0.476 211 S N 1.530 117.274 115.700 0.074 0.000 3.886 211 S HA -0.174 4.296 4.470 0.000 0.000 0.398 211 S C 1.442 176.087 174.600 0.074 0.000 0.931 211 S CA 0.328 58.573 58.200 0.076 0.000 1.217 211 S CB -2.024 61.216 63.200 0.066 0.000 0.874 211 S HN 0.544 nan 8.310 nan 0.000 0.521 212 V N -0.353 119.611 119.914 0.083 0.000 2.317 212 V HA -0.278 3.842 4.120 0.000 0.000 0.251 212 V C 2.390 178.580 176.094 0.160 0.000 1.065 212 V CA 2.301 64.665 62.300 0.107 0.000 1.049 212 V CB -1.723 30.134 31.823 0.056 0.000 0.651 212 V HN 1.040 nan 8.190 nan 0.000 0.450 213 T N -2.767 111.852 114.554 0.107 0.000 3.129 213 T HA 0.042 4.392 4.350 0.000 0.000 0.251 213 T C 1.819 176.646 174.700 0.212 0.000 1.117 213 T CA 0.893 63.102 62.100 0.182 0.000 1.034 213 T CB 0.128 69.019 68.868 0.038 0.000 0.968 213 T HN 0.619 nan 8.240 nan 0.000 0.526 214 S N 1.986 117.736 115.700 0.082 0.000 2.392 214 S HA -0.321 4.149 4.470 0.000 0.000 0.225 214 S C 2.022 176.594 174.600 -0.047 0.000 1.041 214 S CA 1.678 59.847 58.200 -0.052 0.000 1.100 214 S CB -0.805 62.248 63.200 -0.245 0.000 1.029 214 S HN 0.738 nan 8.310 nan 0.000 0.424 215 H N -0.215 118.898 119.070 0.072 0.000 2.421 215 H HA -0.039 4.517 4.556 0.001 0.000 0.298 215 H C 2.036 177.323 175.328 -0.069 0.000 1.087 215 H CA 1.547 57.562 56.048 -0.056 0.000 1.330 215 H CB -0.714 28.936 29.762 -0.187 0.000 1.388 215 H HN 0.532 nan 8.280 nan 0.000 0.526 216 F N 1.165 121.222 119.950 0.178 0.000 2.113 216 F HA -0.093 4.434 4.527 0.001 0.000 0.297 216 F C 2.733 178.665 175.800 0.221 0.000 1.103 216 F CA 0.978 59.105 58.000 0.211 0.000 1.248 216 F CB -0.234 38.791 39.000 0.042 0.000 0.999 216 F HN -0.018 nan 8.300 nan 0.000 0.475 217 R N 0.104 120.783 120.500 0.300 0.000 2.096 217 R HA -0.105 4.235 4.340 0.000 0.000 0.235 217 R C 2.331 178.719 176.300 0.147 0.000 1.127 217 R CA 1.259 57.474 56.100 0.191 0.000 0.968 217 R CB -0.755 29.617 30.300 0.120 0.000 0.861 217 R HN 0.300 nan 8.270 nan 0.000 0.440 218 A N 0.976 123.866 122.820 0.117 0.000 1.970 218 A HA -0.087 4.233 4.320 0.000 0.000 0.216 218 A C 1.652 179.250 177.584 0.023 0.000 1.170 218 A CA 0.889 52.965 52.037 0.065 0.000 0.645 218 A CB 0.004 19.037 19.000 0.056 0.000 0.816 218 A HN 0.259 nan 8.150 nan 0.000 0.447 219 E N -1.979 118.224 120.200 0.004 0.000 2.385 219 E HA 0.018 4.368 4.350 0.000 0.000 0.194 219 E C -0.657 175.666 176.600 -0.462 0.000 1.013 219 E CA 0.269 56.542 56.400 -0.212 0.000 0.866 219 E CB 0.103 29.633 29.700 -0.284 0.000 0.832 219 E HN 0.734 nan 8.360 nan 0.000 0.500 220 Y N 1.323 121.640 120.300 0.029 0.000 2.638 220 Y HA 0.219 4.770 4.550 0.000 0.000 0.367 220 Y C -2.180 173.744 175.900 0.040 0.000 1.001 220 Y CA -2.830 55.295 58.100 0.041 0.000 1.133 220 Y CB 0.331 38.835 38.460 0.074 0.000 1.199 220 Y HN -0.021 nan 8.280 nan 0.000 0.642 221 P HA 0.034 nan 4.420 nan 0.000 0.267 221 P C 0.972 178.313 177.300 0.068 0.000 1.201 221 P CA 1.236 64.371 63.100 0.058 0.000 0.775 221 P CB 1.175 32.885 31.700 0.017 0.000 0.854 222 G N 2.803 111.636 108.800 0.054 0.000 2.614 222 G HA2 -0.263 3.697 3.960 0.000 0.000 0.303 222 G HA3 -0.263 3.697 3.960 0.000 0.000 0.303 222 G C -0.494 174.441 174.900 0.059 0.000 1.270 222 G CA -0.082 45.046 45.100 0.047 0.000 0.988 222 G HN 0.789 nan 8.290 nan 0.000 0.551 223 R N 1.346 121.876 120.500 0.050 0.000 2.513 223 R HA 0.404 4.744 4.340 0.000 0.000 0.283 223 R C 0.545 176.878 176.300 0.054 0.000 1.535 223 R CA 0.381 56.512 56.100 0.051 0.000 1.315 223 R CB 1.252 31.572 30.300 0.032 0.000 1.163 223 R HN 0.946 nan 8.270 nan 0.000 0.573 224 E N 0.598 120.845 120.200 0.078 0.000 3.139 224 E HA 0.125 4.475 4.350 0.000 0.000 0.230 224 E C 0.516 177.175 176.600 0.098 0.000 1.162 224 E CA -0.695 55.750 56.400 0.076 0.000 0.976 224 E CB 0.008 29.751 29.700 0.072 0.000 3.084 224 E HN 0.078 nan 8.360 nan 0.000 0.569 225 N N 0.943 119.737 118.700 0.157 0.000 2.678 225 N HA -0.054 4.686 4.740 0.000 0.000 0.199 225 N C 1.352 176.941 175.510 0.132 0.000 1.353 225 N CA 0.094 53.259 53.050 0.192 0.000 0.916 225 N CB -0.029 38.670 38.487 0.352 0.000 1.057 225 N HN 0.241 nan 8.380 nan 0.000 0.449 226 L N 0.891 122.166 121.223 0.087 0.000 2.351 226 L HA -0.196 4.145 4.340 0.000 0.000 0.220 226 L C 2.126 178.988 176.870 -0.012 0.000 1.127 226 L CA 1.149 56.001 54.840 0.021 0.000 0.786 226 L CB -0.448 41.627 42.059 0.025 0.000 0.914 226 L HN 0.142 nan 8.230 nan 0.000 0.443 227 A N -0.735 122.092 122.820 0.012 0.000 1.859 227 A HA -0.243 4.077 4.320 0.000 0.000 0.217 227 A C 2.242 179.816 177.584 -0.018 0.000 1.198 227 A CA 3.098 55.138 52.037 0.005 0.000 0.629 227 A CB -1.261 17.753 19.000 0.023 0.000 0.830 227 A HN 0.485 nan 8.150 nan 0.000 0.446 228 V N -2.861 117.037 119.914 -0.026 0.000 2.725 228 V HA 0.002 4.122 4.120 0.000 0.000 0.247 228 V C 2.295 178.270 176.094 -0.199 0.000 1.058 228 V CA 1.505 63.766 62.300 -0.066 0.000 1.080 228 V CB -0.924 30.896 31.823 -0.004 0.000 0.713 228 V HN 0.549 nan 8.190 nan 0.000 0.465 229 R N -0.107 120.158 120.500 -0.392 0.000 2.133 229 R HA -0.221 4.119 4.340 0.000 0.000 0.247 229 R C 2.370 178.537 176.300 -0.221 0.000 1.151 229 R CA 2.316 58.102 56.100 -0.523 0.000 0.971 229 R CB -0.209 29.832 30.300 -0.432 0.000 0.866 229 R HN 0.563 nan 8.270 nan 0.000 0.447 230 Q N -0.111 119.598 119.800 -0.151 0.000 2.123 230 Q HA -0.115 4.226 4.340 0.000 0.000 0.196 230 Q C 1.991 177.942 176.000 -0.082 0.000 0.958 230 Q CA 0.913 56.648 55.803 -0.114 0.000 0.841 230 Q CB -0.328 28.368 28.738 -0.071 0.000 0.915 230 Q HN 0.380 nan 8.270 nan 0.000 0.455 231 Q N 1.466 121.233 119.800 -0.055 0.000 2.030 231 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 231 Q C 1.818 177.815 176.000 -0.006 0.000 0.986 231 Q CA 1.536 57.328 55.803 -0.017 0.000 0.843 231 Q CB 0.044 28.778 28.738 -0.007 0.000 0.904 231 Q HN 0.279 nan 8.270 nan 0.000 0.420 232 K N 0.079 120.472 120.400 -0.012 0.000 2.026 232 K HA -0.170 4.150 4.320 0.000 0.000 0.208 232 K C 2.268 178.882 176.600 0.023 0.000 1.048 232 K CA 1.196 57.517 56.287 0.056 0.000 0.929 232 K CB -0.277 32.295 32.500 0.120 0.000 0.713 232 K HN 0.116 nan 8.250 nan 0.000 0.439 233 L N 2.111 123.223 121.223 -0.184 0.000 2.042 233 L HA -0.209 4.131 4.340 0.000 0.000 0.210 233 L C 1.782 178.548 176.870 -0.173 0.000 1.076 233 L CA 1.704 56.273 54.840 -0.452 0.000 0.749 233 L CB -0.603 41.082 42.059 -0.624 0.000 0.893 233 L HN 0.198 nan 8.230 nan 0.000 0.432 234 N N 0.078 118.726 118.700 -0.085 0.000 2.013 234 N HA -0.284 4.456 4.740 0.000 0.000 0.195 234 N C 1.915 177.490 175.510 0.109 0.000 1.051 234 N CA 1.839 54.892 53.050 0.006 0.000 0.851 234 N CB -0.297 38.247 38.487 0.096 0.000 1.044 234 N HN 0.360 nan 8.380 nan 0.000 0.422 235 K N 0.224 120.698 120.400 0.124 0.000 2.160 235 K HA -0.203 4.117 4.320 0.000 0.000 0.206 235 K C 2.128 178.795 176.600 0.111 0.000 1.047 235 K CA 1.256 57.618 56.287 0.126 0.000 0.930 235 K CB -0.121 32.432 32.500 0.089 0.000 0.720 235 K HN 0.323 nan 8.250 nan 0.000 0.450 236 H N 0.189 119.264 119.070 0.008 0.000 2.363 236 H HA -0.031 4.526 4.556 0.000 0.000 0.301 236 H C 1.939 177.247 175.328 -0.034 0.000 1.074 236 H CA 1.512 57.562 56.048 0.004 0.000 1.354 236 H CB 0.165 29.932 29.762 0.009 0.000 1.397 236 H HN 0.181 nan 8.280 nan 0.000 0.516 237 L N -0.319 120.921 121.223 0.029 0.000 2.095 237 L HA -0.136 4.204 4.340 0.000 0.000 0.204 237 L C 2.827 179.628 176.870 -0.113 0.000 1.080 237 L CA 0.693 55.491 54.840 -0.071 0.000 0.759 237 L CB -0.549 41.417 42.059 -0.156 0.000 0.914 237 L HN 0.302 nan 8.230 nan 0.000 0.439 238 H N -0.288 118.760 119.070 -0.036 0.000 2.352 238 H HA -0.234 4.322 4.556 0.000 0.000 0.299 238 H C 2.200 177.501 175.328 -0.044 0.000 1.097 238 H CA 1.885 57.910 56.048 -0.038 0.000 1.311 238 H CB -0.038 29.705 29.762 -0.032 0.000 1.377 238 H HN 0.402 nan 8.280 nan 0.000 0.504 239 Q N 0.679 120.518 119.800 0.065 0.000 2.045 239 Q HA -0.150 4.190 4.340 0.000 0.000 0.206 239 Q C 2.519 178.495 176.000 -0.040 0.000 0.991 239 Q CA 1.592 57.389 55.803 -0.010 0.000 0.851 239 Q CB -0.220 28.468 28.738 -0.083 0.000 0.911 239 Q HN 0.384 nan 8.270 nan 0.000 0.418 240 L N -0.205 120.965 121.223 -0.089 0.000 2.079 240 L HA -0.214 4.126 4.340 0.000 0.000 0.210 240 L C 2.448 179.302 176.870 -0.026 0.000 1.081 240 L CA 1.635 56.428 54.840 -0.078 0.000 0.752 240 L CB -0.482 41.524 42.059 -0.088 0.000 0.896 240 L HN 0.366 nan 8.230 nan 0.000 0.433 241 T N -1.176 113.373 114.554 -0.010 0.000 2.821 241 T HA -0.131 4.220 4.350 0.000 0.000 0.267 241 T C 2.035 176.758 174.700 0.038 0.000 1.046 241 T CA 0.780 62.888 62.100 0.013 0.000 1.139 241 T CB -0.090 68.788 68.868 0.017 0.000 0.871 241 T HN 0.221 nan 8.240 nan 0.000 0.454 242 R N 0.672 121.202 120.500 0.050 0.000 2.082 242 R HA -0.011 4.330 4.340 0.000 0.000 0.234 242 R C 2.393 178.754 176.300 0.103 0.000 1.136 242 R CA 0.842 56.979 56.100 0.062 0.000 0.935 242 R CB -1.156 29.180 30.300 0.060 0.000 0.842 242 R HN 0.275 nan 8.270 nan 0.000 0.430 243 L N 0.847 122.132 121.223 0.103 0.000 2.011 243 L HA -0.302 4.038 4.340 0.000 0.000 0.225 243 L C 2.398 179.375 176.870 0.179 0.000 1.084 243 L CA 2.507 57.427 54.840 0.133 0.000 0.791 243 L CB -1.419 40.624 42.059 -0.026 0.000 0.898 243 L HN 0.229 nan 8.230 nan 0.000 0.440 244 A N -0.745 122.123 122.820 0.081 0.000 1.865 244 A HA -0.243 4.078 4.320 0.000 0.000 0.217 244 A C 2.047 179.678 177.584 0.079 0.000 1.191 244 A CA 1.859 53.937 52.037 0.069 0.000 0.623 244 A CB -0.593 18.425 19.000 0.031 0.000 0.826 244 A HN 0.636 nan 8.150 nan 0.000 0.444 245 E N -0.400 119.834 120.200 0.057 0.000 2.077 245 E HA -0.133 4.218 4.350 0.000 0.000 0.193 245 E C 1.928 178.533 176.600 0.008 0.000 0.989 245 E CA 1.476 57.891 56.400 0.025 0.000 0.800 245 E CB -0.306 29.402 29.700 0.012 0.000 0.746 245 E HN 0.448 nan 8.360 nan 0.000 0.452 246 V N 0.001 119.928 119.914 0.021 0.000 2.591 246 V HA -0.167 3.953 4.120 0.000 0.000 0.249 246 V C 0.951 176.889 176.094 -0.260 0.000 1.053 246 V CA 1.290 63.508 62.300 -0.136 0.000 1.068 246 V CB -0.361 31.335 31.823 -0.211 0.000 0.689 246 V HN 0.253 nan 8.190 nan 0.000 0.462 247 Y N -0.394 119.895 120.300 -0.019 0.000 2.720 247 Y HA 0.400 4.950 4.550 0.000 0.000 0.277 247 Y C 0.734 176.627 175.900 -0.013 0.000 1.144 247 Y CA -1.058 57.032 58.100 -0.017 0.000 1.221 247 Y CB -0.377 38.071 38.460 -0.021 0.000 1.163 247 Y HN 0.243 nan 8.280 nan 0.000 0.537 248 D N 1.497 121.950 120.400 0.088 0.000 2.720 248 D HA -0.241 4.399 4.640 0.000 0.000 0.229 248 D C -0.547 175.793 176.300 0.066 0.000 1.198 248 D CA 0.784 54.816 54.000 0.054 0.000 0.639 248 D CB -0.930 39.889 40.800 0.032 0.000 1.003 248 D HN 0.434 nan 8.370 nan 0.000 0.411 249 I N -0.112 120.503 120.570 0.075 0.000 2.646 249 I HA 0.583 4.753 4.170 0.000 0.000 0.299 249 I C 0.438 176.577 176.117 0.036 0.000 1.036 249 I CA -1.143 60.190 61.300 0.054 0.000 1.074 249 I CB 1.924 39.953 38.000 0.048 0.000 1.258 249 I HN 0.190 nan 8.210 nan 0.000 0.430 250 A N 5.637 128.475 122.820 0.031 0.000 2.289 250 A HA 0.663 4.983 4.320 0.000 0.000 0.298 250 A C -0.691 176.908 177.584 0.024 0.000 1.208 250 A CA -0.355 51.699 52.037 0.029 0.000 0.845 250 A CB 0.762 19.784 19.000 0.036 0.000 1.125 250 A HN 0.418 nan 8.150 nan 0.000 0.517 251 V N 4.270 124.196 119.914 0.020 0.000 2.459 251 V HA 0.447 4.567 4.120 0.000 0.000 0.295 251 V C -0.206 175.905 176.094 0.028 0.000 1.029 251 V CA -0.297 62.010 62.300 0.011 0.000 0.874 251 V CB 1.523 33.345 31.823 -0.002 0.000 0.985 251 V HN 0.795 nan 8.190 nan 0.000 0.438 252 I N 5.973 126.559 120.570 0.026 0.000 2.466 252 I HA 0.557 4.727 4.170 0.000 0.000 0.289 252 I C -0.724 175.420 176.117 0.044 0.000 1.026 252 I CA -0.614 60.724 61.300 0.064 0.000 1.078 252 I CB 1.856 39.910 38.000 0.091 0.000 1.249 252 I HN 0.617 nan 8.210 nan 0.000 0.429 253 I N 3.415 124.032 120.570 0.079 0.000 2.498 253 I HA 0.644 4.814 4.170 0.000 0.000 0.290 253 I C -0.043 176.153 176.117 0.132 0.000 1.032 253 I CA -0.307 61.036 61.300 0.070 0.000 1.073 253 I CB 2.092 40.123 38.000 0.052 0.000 1.251 253 I HN 0.480 nan 8.210 nan 0.000 0.426 254 T N 1.527 116.151 114.554 0.118 0.000 2.948 254 T HA 0.493 4.843 4.350 0.000 0.000 0.285 254 T C -0.493 174.297 174.700 0.150 0.000 1.019 254 T CA -0.828 61.374 62.100 0.170 0.000 1.013 254 T CB 1.785 70.734 68.868 0.134 0.000 1.117 254 T HN 0.861 nan 8.240 nan 0.000 0.533 255 N N 0.577 119.391 118.700 0.191 0.000 2.537 255 N HA 0.116 4.856 4.740 0.000 0.000 0.281 255 N C -1.689 173.934 175.510 0.188 0.000 1.097 255 N CA -0.328 52.816 53.050 0.158 0.000 0.964 255 N CB 2.489 41.049 38.487 0.121 0.000 1.588 255 N HN 0.787 nan 8.380 nan 0.000 0.511 256 Q N 2.646 122.533 119.800 0.145 0.000 2.256 256 Q HA 0.538 4.878 4.340 0.000 0.000 0.254 256 Q C -0.979 175.102 176.000 0.134 0.000 0.916 256 Q CA -0.539 55.358 55.803 0.156 0.000 0.932 256 Q CB 1.100 29.931 28.738 0.156 0.000 1.207 256 Q HN 0.429 nan 8.270 nan 0.000 0.426 257 V N 1.502 121.509 119.914 0.155 0.000 2.891 257 V HA 0.534 4.654 4.120 0.000 0.000 0.304 257 V C -0.887 175.283 176.094 0.126 0.000 1.171 257 V CA -1.147 61.226 62.300 0.122 0.000 0.943 257 V CB 1.760 33.647 31.823 0.107 0.000 1.037 257 V HN 0.840 nan 8.190 nan 0.000 0.427 280 V N 1.518 121.374 119.914 -0.096 0.000 2.374 280 V HA 0.061 4.181 4.120 0.000 0.000 0.241 280 V C -1.416 174.606 176.094 -0.120 0.000 1.034 280 V CA 0.508 62.692 62.300 -0.193 0.000 1.037 280 V CB -1.139 30.442 31.823 -0.402 0.000 0.682 280 V HN 0.190 nan 8.190 nan 0.000 0.463 281 P HA -0.078 nan 4.420 nan 0.000 0.255 281 P C 0.996 178.277 177.300 -0.032 0.000 1.141 281 P CA 1.441 64.508 63.100 -0.055 0.000 0.767 281 P CB -0.010 31.668 31.700 -0.038 0.000 0.726 282 G N 4.599 113.386 108.800 -0.021 0.000 2.701 282 G HA2 -0.146 3.814 3.960 0.000 0.000 0.215 282 G HA3 -0.146 3.814 3.960 0.000 0.000 0.215 282 G C 0.430 175.335 174.900 0.008 0.000 1.297 282 G CA 0.389 45.495 45.100 0.009 0.000 0.807 282 G HN 0.475 nan 8.290 nan 0.000 0.608 283 I N 0.377 120.939 120.570 -0.012 0.000 2.437 283 I HA 0.483 4.654 4.170 0.000 0.000 0.298 283 I C -0.149 175.907 176.117 -0.102 0.000 0.984 283 I CA -0.554 60.705 61.300 -0.068 0.000 1.214 283 I CB 1.514 39.456 38.000 -0.096 0.000 1.365 283 I HN 0.175 nan 8.210 nan 0.000 0.469 284 R N 5.735 126.179 120.500 -0.093 0.000 2.468 284 R HA 0.555 4.895 4.340 0.000 0.000 0.302 284 R C -1.130 175.087 176.300 -0.138 0.000 1.041 284 R CA -0.715 55.375 56.100 -0.016 0.000 0.899 284 R CB 1.866 32.268 30.300 0.170 0.000 1.167 284 R HN 0.395 nan 8.270 nan 0.000 0.483 285 I N 2.811 123.143 120.570 -0.397 0.000 2.321 285 I HA 0.213 4.384 4.170 0.000 0.000 0.291 285 I C 0.396 176.143 176.117 -0.616 0.000 0.998 285 I CA -0.448 60.562 61.300 -0.484 0.000 1.227 285 I CB 1.442 39.003 38.000 -0.732 0.000 1.368 285 I HN 0.549 nan 8.210 nan 0.000 0.466 286 Q N 6.481 125.895 119.800 -0.644 0.000 2.243 286 Q HA 0.593 4.933 4.340 0.000 0.000 0.252 286 Q C -1.562 174.250 176.000 -0.313 0.000 0.909 286 Q CA -0.518 54.745 55.803 -0.900 0.000 0.922 286 Q CB 1.617 29.928 28.738 -0.711 0.000 1.215 286 Q HN 0.590 nan 8.270 nan 0.000 0.427 287 L N 3.026 124.130 121.223 -0.198 0.000 2.333 287 L HA 0.654 4.994 4.340 0.000 0.000 0.269 287 L C -0.480 176.387 176.870 -0.004 0.000 1.010 287 L CA -0.796 54.055 54.840 0.019 0.000 0.818 287 L CB 2.087 44.225 42.059 0.131 0.000 1.306 287 L HN 0.640 nan 8.230 nan 0.000 0.430 288 K N 1.250 121.653 120.400 0.005 0.000 2.533 288 K HA 0.518 4.839 4.320 0.000 0.000 0.272 288 K C -1.408 175.158 176.600 -0.055 0.000 0.985 288 K CA -1.058 55.219 56.287 -0.015 0.000 0.876 288 K CB 3.007 35.499 32.500 -0.013 0.000 1.452 288 K HN 0.391 nan 8.250 nan 0.000 0.439 289 K N 0.390 120.760 120.400 -0.050 0.000 2.106 289 K HA 0.479 4.799 4.320 0.000 0.000 0.246 289 K C -0.231 176.323 176.600 -0.077 0.000 0.987 289 K CA -0.445 55.794 56.287 -0.079 0.000 0.904 289 K CB 1.795 34.264 32.500 -0.051 0.000 1.071 289 K HN 0.421 nan 8.250 nan 0.000 0.453 290 S N -0.261 115.381 115.700 -0.096 0.000 3.331 290 S HA 0.312 4.783 4.470 0.000 0.000 0.316 290 S C -1.020 173.537 174.600 -0.072 0.000 1.104 290 S CA -0.803 57.348 58.200 -0.081 0.000 0.977 290 S CB 0.779 63.919 63.200 -0.100 0.000 1.370 290 S HN 0.488 nan 8.310 nan 0.000 0.731 291 R N 1.234 121.694 120.500 -0.066 0.000 2.498 291 R HA 0.192 4.532 4.340 0.000 0.000 0.334 291 R C 1.389 177.652 176.300 -0.062 0.000 1.106 291 R CA 0.816 56.883 56.100 -0.054 0.000 0.995 291 R CB -0.735 29.538 30.300 -0.045 0.000 0.989 291 R HN 0.907 nan 8.270 nan 0.000 0.455 292 G N 2.674 111.440 108.800 -0.055 0.000 2.471 292 G HA2 -0.459 3.502 3.960 0.000 0.000 0.257 292 G HA3 -0.459 3.502 3.960 0.000 0.000 0.257 292 G C 0.936 175.792 174.900 -0.073 0.000 1.016 292 G CA 1.800 46.867 45.100 -0.055 0.000 0.666 292 G HN 0.640 nan 8.290 nan 0.000 0.592 293 N N -1.316 117.330 118.700 -0.089 0.000 2.486 293 N HA 0.112 4.852 4.740 0.000 0.000 0.242 293 N C 0.938 176.352 175.510 -0.159 0.000 1.083 293 N CA -0.007 52.981 53.050 -0.104 0.000 0.844 293 N CB 0.469 38.910 38.487 -0.078 0.000 1.527 293 N HN 0.381 nan 8.380 nan 0.000 0.462 294 R N 0.772 121.172 120.500 -0.166 0.000 2.490 294 R HA 0.405 4.745 4.340 0.000 0.000 0.278 294 R C -0.428 175.671 176.300 -0.336 0.000 1.069 294 R CA -0.219 55.736 56.100 -0.241 0.000 1.080 294 R CB 0.845 31.047 30.300 -0.164 0.000 1.030 294 R HN 0.095 nan 8.270 nan 0.000 0.491 295 R N 2.067 122.213 120.500 -0.589 0.000 2.725 295 R HA 0.471 4.811 4.340 0.000 0.000 0.277 295 R C -0.512 175.448 176.300 -0.566 0.000 0.987 295 R CA -0.768 54.948 56.100 -0.640 0.000 0.901 295 R CB 1.786 31.530 30.300 -0.926 0.000 1.207 295 R HN 0.547 nan 8.270 nan 0.000 0.463 296 I N 1.221 121.671 120.570 -0.200 0.000 2.460 296 I HA 0.566 4.736 4.170 0.000 0.000 0.298 296 I C 0.163 176.377 176.117 0.161 0.000 0.989 296 I CA -0.963 60.333 61.300 -0.006 0.000 1.173 296 I CB 1.936 39.926 38.000 -0.017 0.000 1.338 296 I HN 0.520 nan 8.210 nan 0.000 0.456 297 A N 6.414 129.381 122.820 0.245 0.000 2.365 297 A HA 0.824 5.144 4.320 0.000 0.000 0.318 297 A C -0.624 176.999 177.584 0.065 0.000 1.091 297 A CA -0.651 51.506 52.037 0.200 0.000 0.763 297 A CB 1.630 20.770 19.000 0.233 0.000 1.248 297 A HN 0.824 nan 8.150 nan 0.000 0.442 298 R N 2.195 122.687 120.500 -0.013 0.000 2.564 298 R HA 0.496 4.836 4.340 0.000 0.000 0.284 298 R C -1.922 174.327 176.300 -0.086 0.000 1.031 298 R CA -0.515 55.560 56.100 -0.041 0.000 0.904 298 R CB 1.783 32.060 30.300 -0.037 0.000 1.199 298 R HN 0.474 nan 8.270 nan 0.000 0.443 299 V N 5.570 125.440 119.914 -0.073 0.000 2.390 299 V HA 0.008 4.128 4.120 0.000 0.000 0.260 299 V C 1.239 177.297 176.094 -0.061 0.000 1.043 299 V CA 0.146 62.390 62.300 -0.094 0.000 1.047 299 V CB 0.991 32.757 31.823 -0.095 0.000 1.066 299 V HN 0.686 nan 8.190 nan 0.000 0.481 300 V N 3.038 122.922 119.914 -0.050 0.000 2.871 300 V HA 0.082 4.202 4.120 0.000 0.000 0.256 300 V C 0.622 176.734 176.094 0.030 0.000 1.082 300 V CA 1.330 63.648 62.300 0.031 0.000 1.105 300 V CB -0.239 31.677 31.823 0.155 0.000 0.713 300 V HN 1.016 nan 8.190 nan 0.000 0.473 301 D N -1.475 118.918 120.400 -0.011 0.000 2.842 301 D HA 0.508 5.148 4.640 0.000 0.000 0.248 301 D C -1.435 174.823 176.300 -0.070 0.000 1.140 301 D CA 0.570 54.557 54.000 -0.023 0.000 0.728 301 D CB 1.810 42.619 40.800 0.014 0.000 1.595 301 D HN 0.210 nan 8.370 nan 0.000 0.450 302 A N 3.368 126.131 122.820 -0.095 0.000 2.068 302 A HA 0.451 4.772 4.320 0.000 0.000 0.274 302 A C -2.648 174.815 177.584 -0.202 0.000 0.977 302 A CA -0.612 51.325 52.037 -0.167 0.000 0.824 302 A CB 0.167 18.989 19.000 -0.296 0.000 0.867 302 A HN 0.333 nan 8.150 nan 0.000 0.338 303 P HA -0.247 nan 4.420 nan 0.000 0.207 303 P C 1.596 178.869 177.300 -0.045 0.000 0.926 303 P CA 2.215 65.326 63.100 0.018 0.000 0.982 303 P CB -0.302 31.498 31.700 0.168 0.000 0.686 304 H N 0.176 119.237 119.070 -0.015 0.000 2.385 304 H HA -0.158 4.398 4.556 0.000 0.000 0.291 304 H C 0.983 176.300 175.328 -0.019 0.000 1.073 304 H CA 0.847 56.886 56.048 -0.016 0.000 1.142 304 H CB -1.849 27.903 29.762 -0.017 0.000 1.377 304 H HN 0.040 nan 8.280 nan 0.000 0.567 305 L N 3.600 124.513 121.223 -0.517 0.000 2.811 305 L HA -0.088 4.252 4.340 0.000 0.000 0.304 305 L C -1.709 175.066 176.870 -0.158 0.000 1.227 305 L CA -0.415 54.253 54.840 -0.286 0.000 0.880 305 L CB -0.234 41.598 42.059 -0.379 0.000 1.169 305 L HN 0.361 nan 8.230 nan 0.000 0.498 306 P HA 0.088 nan 4.420 nan 0.000 0.280 306 P C -0.320 176.945 177.300 -0.059 0.000 1.300 306 P CA -0.426 62.638 63.100 -0.060 0.000 0.785 306 P CB 0.668 32.342 31.700 -0.045 0.000 0.874 307 E N 2.125 122.293 120.200 -0.053 0.000 2.485 307 E HA 0.267 4.617 4.350 0.000 0.000 0.266 307 E C 1.104 177.686 176.600 -0.030 0.000 1.137 307 E CA 1.037 57.412 56.400 -0.043 0.000 1.010 307 E CB -0.004 29.680 29.700 -0.028 0.000 0.986 307 E HN 0.811 nan 8.360 nan 0.000 0.460 308 G N 0.390 109.176 108.800 -0.024 0.000 2.381 308 G HA2 0.048 4.008 3.960 0.000 0.000 0.672 308 G HA3 0.048 4.008 3.960 0.000 0.000 0.672 308 G C -1.122 173.769 174.900 -0.014 0.000 1.324 308 G CA -0.222 44.869 45.100 -0.015 0.000 0.975 308 G HN 0.631 nan 8.290 nan 0.000 0.593 309 E N -1.752 118.446 120.200 -0.004 0.000 2.392 309 E HA 0.821 5.171 4.350 0.000 0.000 0.269 309 E C -1.413 175.201 176.600 0.024 0.000 0.924 309 E CA -1.060 55.345 56.400 0.008 0.000 0.784 309 E CB 2.630 32.334 29.700 0.008 0.000 1.292 309 E HN 1.438 nan 8.360 nan 0.000 0.447 310 V N 0.694 120.640 119.914 0.053 0.000 3.182 310 V HA 0.636 4.756 4.120 0.000 0.000 0.308 310 V C -1.622 174.547 176.094 0.126 0.000 1.240 310 V CA -0.667 61.677 62.300 0.074 0.000 1.063 310 V CB 2.222 34.090 31.823 0.075 0.000 1.076 310 V HN 0.616 nan 8.190 nan 0.000 0.446 311 V N 4.297 124.284 119.914 0.120 0.000 2.656 311 V HA 0.815 4.935 4.120 0.000 0.000 0.307 311 V C -0.824 175.372 176.094 0.169 0.000 1.051 311 V CA -0.215 62.143 62.300 0.097 0.000 0.893 311 V CB 1.437 33.255 31.823 -0.008 0.000 0.999 311 V HN 0.992 nan 8.190 nan 0.000 0.426 312 F N 4.752 124.691 119.950 -0.017 0.000 2.953 312 F HA 1.061 5.588 4.527 0.000 0.000 0.360 312 F C -0.259 175.525 175.800 -0.026 0.000 1.249 312 F CA -0.645 57.344 58.000 -0.019 0.000 1.063 312 F CB 1.268 40.256 39.000 -0.019 0.000 1.500 312 F HN 0.773 nan 8.300 nan 0.000 0.517 313 A N 0.478 123.327 122.820 0.048 0.000 2.594 313 A HA 0.704 5.024 4.320 0.000 0.000 0.295 313 A C -1.926 175.682 177.584 0.040 0.000 1.071 313 A CA -0.860 51.124 52.037 -0.088 0.000 0.685 313 A CB 1.483 20.455 19.000 -0.046 0.000 1.285 313 A HN 0.791 nan 8.150 nan 0.000 0.405 314 L N 2.456 123.654 121.223 -0.041 0.000 2.262 314 L HA 0.555 4.896 4.340 0.000 0.000 0.288 314 L C 0.604 177.458 176.870 -0.027 0.000 1.035 314 L CA -0.363 54.472 54.840 -0.008 0.000 0.820 314 L CB 1.218 43.249 42.059 -0.046 0.000 1.204 314 L HN 0.962 nan 8.230 nan 0.000 0.424 315 T N -1.905 112.641 114.554 -0.013 0.000 2.927 315 T HA 0.333 4.683 4.350 0.000 0.000 0.286 315 T C 0.723 175.402 174.700 -0.034 0.000 1.040 315 T CA -0.683 61.404 62.100 -0.023 0.000 1.010 315 T CB 2.066 70.928 68.868 -0.009 0.000 1.177 315 T HN 0.425 nan 8.240 nan 0.000 0.546 316 E N 0.052 120.231 120.200 -0.036 0.000 2.268 316 E HA -0.014 4.337 4.350 0.000 0.000 0.195 316 E C 1.877 178.455 176.600 -0.037 0.000 0.995 316 E CA 1.080 57.453 56.400 -0.045 0.000 0.836 316 E CB -0.100 29.576 29.700 -0.040 0.000 0.763 316 E HN 0.772 nan 8.360 nan 0.000 0.491 317 E N -0.744 119.443 120.200 -0.022 0.000 2.112 317 E HA 0.142 4.492 4.350 0.000 0.000 0.190 317 E C 1.013 177.607 176.600 -0.010 0.000 0.979 317 E CA 0.669 57.061 56.400 -0.012 0.000 0.814 317 E CB 0.316 30.014 29.700 -0.003 0.000 0.762 317 E HN 0.234 nan 8.360 nan 0.000 0.460 318 G N 0.284 109.078 108.800 -0.010 0.000 2.403 318 G HA2 0.005 3.965 3.960 0.000 0.000 0.223 318 G HA3 0.005 3.965 3.960 0.000 0.000 0.223 318 G C -1.445 173.464 174.900 0.015 0.000 1.287 318 G CA -0.888 44.209 45.100 -0.005 0.000 0.982 318 G HN -0.028 nan 8.290 nan 0.000 0.471 319 I N 2.461 123.044 120.570 0.023 0.000 2.337 319 I HA 0.505 4.676 4.170 0.000 0.000 0.291 319 I C 0.471 176.621 176.117 0.054 0.000 1.046 319 I CA -0.085 61.249 61.300 0.057 0.000 1.324 319 I CB 0.549 38.542 38.000 -0.011 0.000 1.409 319 I HN 0.407 nan 8.210 nan 0.000 0.494 320 R N 4.358 124.916 120.500 0.096 0.000 3.121 320 R HA 0.540 4.881 4.340 0.000 0.000 0.242 320 R C -0.584 175.786 176.300 0.117 0.000 1.402 320 R CA -0.857 55.287 56.100 0.073 0.000 1.042 320 R CB 0.879 31.205 30.300 0.044 0.000 1.410 320 R HN 0.435 nan 8.270 nan 0.000 0.494 321 D N -0.347 120.101 120.400 0.080 0.000 2.387 321 D HA 0.590 5.231 4.640 0.000 0.000 0.255 321 D C -0.472 175.859 176.300 0.052 0.000 1.081 321 D CA -0.384 53.668 54.000 0.088 0.000 0.994 321 D CB 1.873 42.710 40.800 0.061 0.000 1.127 321 D HN 0.459 nan 8.370 nan 0.000 0.513 322 A N 0.000 122.842 122.820 0.037 0.000 2.254 322 A HA 0.000 4.320 4.320 0.000 0.000 0.244 322 A CA 0.000 52.040 52.037 0.005 0.000 0.836 322 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 322 A HN 0.000 nan 8.150 nan 0.000 0.486