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 3pdb_1_B DATA FIRST_RESID 30 DATA SEQUENCE SSWWTHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLPS DATA SEQUENCE VRKAEAQIAA KNLDKEYLPI GGLAEFCKAS AELALGENNE VLKSGRFVTV DATA SEQUENCE QTISGTGALR VGASFLQRFF KFSRDVFLPK PSWGNHTPIF RDAGMQLQGY DATA SEQUENCE RYYDPKTCGF DFSGALEDIS KIPEQSVLLL HACAHNPTGV DPRPEQWKEI DATA SEQUENCE ASVVKKKNLF AFFDMAYQGF ASGDGDKDAW AVRHFIEQGI NVCLCQSYAK DATA SEQUENCE NMGLYGERVG AFTVVCKDAE EAKRVESQLK ILIRPLYSNP PLNGARIAAT DATA SEQUENCE ILTSPDLRKQ WLQEVKGMAD RIISMRTQLV SNLKKEGSSH NWQHITDQIG DATA SEQUENCE MFCFTGLKPE QVERLTKEFS VYMTKDGRIS VAGVTSGNVG YLAHAIHQVT DATA SEQUENCE K 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.408 174.600 -0.320 0.000 1.055 30 S CA 0.000 58.037 58.200 -0.271 0.000 1.107 30 S CB 0.000 63.095 63.200 -0.175 0.000 0.593 31 S N -0.727 114.728 115.700 -0.408 0.000 2.543 31 S HA 0.524 4.992 4.470 -0.002 0.000 0.274 31 S C -0.419 173.856 174.600 -0.542 0.000 1.149 31 S CA -0.458 57.471 58.200 -0.451 0.000 0.866 31 S CB 0.153 63.225 63.200 -0.214 0.000 1.111 31 S HN 0.391 nan 8.310 nan 0.000 0.457 32 W N 1.880 122.870 121.300 -0.517 0.000 2.350 32 W HA 0.029 4.687 4.660 -0.003 0.000 0.289 32 W C 0.969 176.976 176.519 -0.853 0.000 1.215 32 W CA 0.540 57.317 57.345 -0.946 0.000 1.236 32 W CB -0.043 28.425 29.460 -1.653 0.000 1.130 32 W HN 0.746 nan 8.180 nan 0.000 0.541 33 W N -0.499 120.892 121.300 0.151 0.000 2.846 33 W HA 0.156 4.816 4.660 0.000 0.000 0.391 33 W C 2.171 178.697 176.519 0.011 0.000 1.011 33 W CA 0.400 57.802 57.345 0.094 0.000 1.832 33 W CB -0.657 28.864 29.460 0.101 0.000 1.151 33 W HN -0.260 nan 8.180 nan 0.000 0.582 34 T N -1.885 112.693 114.554 0.039 0.000 2.778 34 T HA -0.293 4.055 4.350 -0.002 0.000 0.269 34 T C 1.292 175.975 174.700 -0.028 0.000 1.050 34 T CA 1.548 63.606 62.100 -0.070 0.000 1.137 34 T CB -0.364 68.354 68.868 -0.250 0.000 0.860 34 T HN 0.185 nan 8.240 nan 0.000 0.468 35 H N 0.295 119.439 119.070 0.125 0.000 2.539 35 H HA 0.412 4.966 4.556 -0.003 0.000 0.269 35 H C 0.325 175.727 175.328 0.124 0.000 0.980 35 H CA -0.464 55.647 56.048 0.105 0.000 1.152 35 H CB -0.353 29.461 29.762 0.088 0.000 1.407 35 H HN 0.299 nan 8.280 nan 0.000 0.564 36 V N 2.284 122.352 119.914 0.256 0.000 2.439 36 V HA 0.002 4.121 4.120 -0.002 0.000 0.271 36 V C 0.783 176.948 176.094 0.119 0.000 1.040 36 V CA -0.091 62.320 62.300 0.186 0.000 1.002 36 V CB 0.814 32.740 31.823 0.171 0.000 1.000 36 V HN 0.251 nan 8.190 nan 0.000 0.477 37 E N 3.057 123.310 120.200 0.088 0.000 2.319 37 E HA 0.347 4.696 4.350 -0.002 0.000 0.268 37 E C -0.085 176.537 176.600 0.036 0.000 1.050 37 E CA -0.880 55.557 56.400 0.062 0.000 0.878 37 E CB 1.293 31.024 29.700 0.052 0.000 1.066 37 E HN 0.612 nan 8.360 nan 0.000 0.406 38 M N 1.951 121.569 119.600 0.030 0.000 2.238 38 M HA 0.137 4.615 4.480 -0.002 0.000 0.350 38 M C 0.180 176.485 176.300 0.009 0.000 1.321 38 M CA 0.329 55.638 55.300 0.016 0.000 1.097 38 M CB 0.627 33.237 32.600 0.017 0.000 1.713 38 M HN 0.476 nan 8.290 nan 0.000 0.455 39 G N 5.415 114.215 108.800 -0.000 0.000 2.569 39 G HA2 0.459 4.418 3.960 -0.002 0.000 0.249 39 G HA3 0.459 4.418 3.960 -0.002 0.000 0.249 39 G C -2.372 172.526 174.900 -0.003 0.000 1.216 39 G CA -1.097 44.000 45.100 -0.005 0.000 0.845 39 G HN 0.693 nan 8.290 nan 0.000 0.568 40 P HA 0.220 nan 4.420 nan 0.000 0.269 40 P C -2.266 175.032 177.300 -0.004 0.000 1.209 40 P CA -0.761 62.337 63.100 -0.003 0.000 0.776 40 P CB 0.114 31.810 31.700 -0.007 0.000 0.876 41 P HA 0.181 nan 4.420 nan 0.000 0.274 41 P C -0.490 176.811 177.300 0.001 0.000 1.256 41 P CA -0.124 62.978 63.100 0.003 0.000 0.795 41 P CB 0.383 32.089 31.700 0.010 0.000 1.038 42 D N 0.999 121.401 120.400 0.003 0.000 2.380 42 D HA 0.094 4.732 4.640 -0.002 0.000 0.230 42 D C -1.405 174.902 176.300 0.012 0.000 1.154 42 D CA -2.041 51.959 54.000 0.001 0.000 0.859 42 D CB 0.884 41.684 40.800 0.001 0.000 1.045 42 D HN 0.108 nan 8.370 nan 0.000 0.495 43 P HA -0.124 nan 4.420 nan 0.000 0.215 43 P C 1.827 179.149 177.300 0.035 0.000 1.153 43 P CA 0.781 63.895 63.100 0.023 0.000 0.853 43 P CB 0.542 32.251 31.700 0.015 0.000 0.788 44 I N -1.236 119.352 120.570 0.029 0.000 2.315 44 I HA -0.198 3.970 4.170 -0.002 0.000 0.248 44 I C 2.470 178.614 176.117 0.046 0.000 1.117 44 I CA 0.889 62.214 61.300 0.042 0.000 1.404 44 I CB -0.522 37.502 38.000 0.039 0.000 1.071 44 I HN -0.111 nan 8.210 nan 0.000 0.419 45 L N 0.626 121.871 121.223 0.035 0.000 2.240 45 L HA 0.049 4.387 4.340 -0.002 0.000 0.211 45 L C 2.318 179.212 176.870 0.039 0.000 1.106 45 L CA 1.447 56.308 54.840 0.034 0.000 0.793 45 L CB -0.738 41.336 42.059 0.024 0.000 0.927 45 L HN 0.156 nan 8.230 nan 0.000 0.446 46 G N -1.064 107.761 108.800 0.043 0.000 2.421 46 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 46 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 46 G C 1.505 176.449 174.900 0.073 0.000 1.171 46 G CA 1.074 46.205 45.100 0.051 0.000 0.775 46 G HN 0.271 nan 8.290 nan 0.000 0.543 47 V N 0.582 120.553 119.914 0.094 0.000 2.343 47 V HA -0.166 3.952 4.120 -0.002 0.000 0.247 47 V C 3.087 179.236 176.094 0.092 0.000 1.051 47 V CA 2.279 64.667 62.300 0.147 0.000 1.036 47 V CB -0.880 31.039 31.823 0.160 0.000 0.654 47 V HN 0.367 nan 8.190 nan 0.000 0.451 48 T N -0.610 113.980 114.554 0.059 0.000 2.881 48 T HA -0.182 4.166 4.350 -0.002 0.000 0.270 48 T C 1.783 176.520 174.700 0.062 0.000 1.068 48 T CA 1.639 63.762 62.100 0.039 0.000 1.131 48 T CB -0.144 68.739 68.868 0.026 0.000 0.871 48 T HN 0.621 nan 8.240 nan 0.000 0.479 49 E N 0.400 120.623 120.200 0.038 0.000 2.140 49 E HA 0.176 4.524 4.350 -0.002 0.000 0.191 49 E C 2.483 179.069 176.600 -0.024 0.000 0.973 49 E CA 0.551 56.962 56.400 0.017 0.000 0.829 49 E CB -0.094 29.617 29.700 0.019 0.000 0.781 49 E HN 0.395 nan 8.360 nan 0.000 0.466 50 A N 0.939 123.750 122.820 -0.014 0.000 1.978 50 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 50 A C 1.920 179.280 177.584 -0.374 0.000 1.170 50 A CA 1.100 53.116 52.037 -0.035 0.000 0.636 50 A CB -0.638 18.466 19.000 0.173 0.000 0.810 50 A HN 0.386 nan 8.150 nan 0.000 0.448 51 F N 0.409 119.917 119.950 -0.738 0.000 2.234 51 F HA -0.001 4.525 4.527 -0.002 0.000 0.296 51 F C 1.998 177.554 175.800 -0.407 0.000 1.089 51 F CA 1.721 59.136 58.000 -0.975 0.000 1.343 51 F CB -0.099 38.494 39.000 -0.678 0.000 1.040 51 F HN 0.076 nan 8.300 nan 0.000 0.498 52 K N 0.076 120.315 120.400 -0.268 0.000 2.211 52 K HA -0.162 4.157 4.320 -0.002 0.000 0.203 52 K C 2.272 178.713 176.600 -0.266 0.000 1.050 52 K CA 1.128 57.253 56.287 -0.269 0.000 0.945 52 K CB -0.203 32.265 32.500 -0.053 0.000 0.732 52 K HN 0.270 nan 8.250 nan 0.000 0.451 53 R N 1.259 121.633 120.500 -0.211 0.000 2.093 53 R HA -0.062 4.277 4.340 -0.002 0.000 0.224 53 R C 0.430 176.649 176.300 -0.136 0.000 1.101 53 R CA 0.597 56.619 56.100 -0.130 0.000 0.979 53 R CB 0.069 30.329 30.300 -0.068 0.000 0.877 53 R HN 0.071 nan 8.270 nan 0.000 0.441 54 D N -0.007 120.282 120.400 -0.186 0.000 2.458 54 D HA -0.074 4.565 4.640 -0.002 0.000 0.243 54 D C 0.182 176.398 176.300 -0.140 0.000 1.146 54 D CA 0.665 54.609 54.000 -0.094 0.000 0.877 54 D CB 1.805 42.621 40.800 0.026 0.000 1.176 54 D HN 0.062 nan 8.370 nan 0.000 0.461 55 T N 2.740 117.254 114.554 -0.067 0.000 3.037 55 T HA -0.066 4.282 4.350 -0.002 0.000 0.252 55 T C 0.777 175.444 174.700 -0.056 0.000 1.073 55 T CA -0.296 61.761 62.100 -0.071 0.000 1.091 55 T CB -0.045 68.795 68.868 -0.046 0.000 0.935 55 T HN 0.391 nan 8.240 nan 0.000 0.488 56 N N 1.838 120.522 118.700 -0.027 0.000 2.414 56 N HA -0.028 4.710 4.740 -0.002 0.000 0.268 56 N C 1.357 176.850 175.510 -0.028 0.000 1.286 56 N CA 0.712 53.754 53.050 -0.014 0.000 0.896 56 N CB 0.968 39.468 38.487 0.022 0.000 1.093 56 N HN 0.276 nan 8.380 nan 0.000 0.480 57 S N 3.368 119.044 115.700 -0.040 0.000 2.465 57 S HA -0.096 4.372 4.470 -0.002 0.000 0.241 57 S C 1.068 175.639 174.600 -0.048 0.000 1.000 57 S CA 0.792 58.965 58.200 -0.045 0.000 0.964 57 S CB -0.069 63.103 63.200 -0.046 0.000 0.763 57 S HN 0.502 nan 8.310 nan 0.000 0.512 58 K N 1.981 122.335 120.400 -0.077 0.000 2.437 58 K HA 0.156 4.475 4.320 -0.002 0.000 0.198 58 K C 0.282 176.897 176.600 0.025 0.000 1.024 58 K CA 0.038 56.227 56.287 -0.163 0.000 1.148 58 K CB 0.036 32.238 32.500 -0.496 0.000 0.860 58 K HN 0.789 nan 8.250 nan 0.000 0.515 59 K N 0.484 120.968 120.400 0.139 0.000 2.436 59 K HA 0.200 4.518 4.320 -0.002 0.000 0.275 59 K C -0.158 176.739 176.600 0.494 0.000 0.999 59 K CA 0.245 56.736 56.287 0.341 0.000 0.980 59 K CB 0.524 33.167 32.500 0.239 0.000 0.919 59 K HN -0.162 nan 8.250 nan 0.000 0.484 60 M N 2.265 122.204 119.600 0.564 0.000 2.393 60 M HA 0.197 4.675 4.480 -0.002 0.000 0.316 60 M C -0.638 175.807 176.300 0.241 0.000 1.087 60 M CA -0.885 54.645 55.300 0.382 0.000 0.937 60 M CB 2.056 34.801 32.600 0.243 0.000 1.668 60 M HN 0.610 nan 8.290 nan 0.000 0.438 61 N N 3.429 121.912 118.700 -0.362 0.000 2.485 61 N HA 0.340 5.079 4.740 -0.002 0.000 0.243 61 N C -0.804 174.572 175.510 -0.223 0.000 0.987 61 N CA -0.099 52.591 53.050 -0.601 0.000 0.940 61 N CB 0.662 38.303 38.487 -1.410 0.000 1.122 61 N HN 0.742 nan 8.380 nan 0.000 0.509 62 L N 2.170 123.366 121.223 -0.045 0.000 2.928 62 L HA 0.359 4.698 4.340 -0.002 0.000 0.246 62 L C 1.527 178.433 176.870 0.061 0.000 1.239 62 L CA -0.159 54.686 54.840 0.008 0.000 1.035 62 L CB 0.515 42.595 42.059 0.035 0.000 1.360 62 L HN 0.513 nan 8.230 nan 0.000 0.529 63 G N -0.476 108.342 108.800 0.031 0.000 2.848 63 G HA2 0.014 3.973 3.960 -0.002 0.000 0.213 63 G HA3 0.014 3.973 3.960 -0.002 0.000 0.213 63 G C 0.537 175.495 174.900 0.097 0.000 1.101 63 G CA 0.028 45.177 45.100 0.082 0.000 0.778 63 G HN 0.077 nan 8.290 nan 0.000 0.536 64 V N 1.821 121.751 119.914 0.026 0.000 2.617 64 V HA 0.438 4.557 4.120 -0.002 0.000 0.304 64 V C 1.344 177.520 176.094 0.137 0.000 1.040 64 V CA 0.995 63.312 62.300 0.028 0.000 1.149 64 V CB 1.224 33.009 31.823 -0.064 0.000 0.914 64 V HN 0.138 nan 8.190 nan 0.000 0.487 65 G N 4.987 113.882 108.800 0.159 0.000 3.523 65 G HA2 0.633 4.591 3.960 -0.002 0.000 0.270 65 G HA3 0.633 4.591 3.960 -0.002 0.000 0.270 65 G C 0.098 175.128 174.900 0.217 0.000 1.134 65 G CA 0.475 45.760 45.100 0.308 0.000 0.825 65 G HN 1.366 nan 8.290 nan 0.000 0.534 66 A N -0.566 122.297 122.820 0.071 0.000 2.587 66 A HA 0.614 4.933 4.320 -0.002 0.000 0.293 66 A C -1.347 176.302 177.584 0.109 0.000 1.087 66 A CA -0.883 51.148 52.037 -0.009 0.000 0.692 66 A CB 1.054 19.733 19.000 -0.534 0.000 1.291 66 A HN 0.230 nan 8.150 nan 0.000 0.407 67 Y N 1.915 122.342 120.300 0.212 0.000 2.610 67 Y HA 0.372 4.920 4.550 -0.002 0.000 0.332 67 Y C 0.442 176.431 175.900 0.148 0.000 1.201 67 Y CA 0.918 59.181 58.100 0.270 0.000 1.465 67 Y CB 0.445 39.212 38.460 0.511 0.000 1.283 67 Y HN 0.584 nan 8.280 nan 0.000 0.563 68 R N 4.350 124.520 120.500 -0.551 0.000 2.803 68 R HA 0.226 4.565 4.340 -0.002 0.000 0.276 68 R C -0.591 175.271 176.300 -0.730 0.000 0.978 68 R CA -0.886 54.967 56.100 -0.412 0.000 0.939 68 R CB 1.216 31.373 30.300 -0.239 0.000 1.179 68 R HN 0.849 nan 8.270 nan 0.000 0.472 69 D N -0.601 119.618 120.400 -0.301 0.000 2.398 69 D HA -0.027 4.611 4.640 -0.002 0.000 0.264 69 D C 0.426 176.616 176.300 -0.182 0.000 1.263 69 D CA -0.379 53.487 54.000 -0.222 0.000 1.037 69 D CB 0.311 41.058 40.800 -0.089 0.000 1.101 69 D HN 0.459 nan 8.370 nan 0.000 0.551 70 D N -2.033 118.297 120.400 -0.117 0.000 2.351 70 D HA -0.090 4.549 4.640 -0.002 0.000 0.216 70 D C 0.609 176.873 176.300 -0.060 0.000 0.968 70 D CA 0.894 54.843 54.000 -0.085 0.000 0.899 70 D CB -0.180 40.584 40.800 -0.059 0.000 0.907 70 D HN 0.399 nan 8.370 nan 0.000 0.514 71 N N -1.253 117.417 118.700 -0.049 0.000 2.270 71 N HA 0.191 4.930 4.740 -0.002 0.000 0.198 71 N C 0.848 176.344 175.510 -0.024 0.000 1.117 71 N CA 0.299 53.335 53.050 -0.024 0.000 0.845 71 N CB 1.113 39.597 38.487 -0.005 0.000 0.980 71 N HN 0.105 nan 8.380 nan 0.000 0.486 72 G N 0.974 109.739 108.800 -0.058 0.000 2.153 72 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.252 72 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.252 72 G C -0.089 174.792 174.900 -0.033 0.000 0.994 72 G CA 0.271 45.335 45.100 -0.060 0.000 0.698 72 G HN 0.100 nan 8.290 nan 0.000 0.521 73 K N 0.130 120.523 120.400 -0.012 0.000 2.087 73 K HA 0.534 4.852 4.320 -0.002 0.000 0.255 73 K C -2.432 174.202 176.600 0.056 0.000 0.988 73 K CA -2.389 53.915 56.287 0.028 0.000 0.915 73 K CB 0.777 33.310 32.500 0.054 0.000 1.043 73 K HN -0.007 nan 8.250 nan 0.000 0.457 74 P HA 0.028 nan 4.420 nan 0.000 0.271 74 P C -1.023 176.434 177.300 0.262 0.000 1.218 74 P CA 0.067 63.248 63.100 0.136 0.000 0.780 74 P CB 0.208 31.953 31.700 0.076 0.000 0.901 75 Y N 3.084 123.504 120.300 0.200 0.000 2.338 75 Y HA 0.407 4.956 4.550 -0.002 0.000 0.328 75 Y C -1.173 174.859 175.900 0.219 0.000 0.965 75 Y CA -1.086 57.154 58.100 0.233 0.000 1.208 75 Y CB 0.920 39.605 38.460 0.375 0.000 1.132 75 Y HN 0.006 nan 8.280 nan 0.000 0.469 76 V N 7.890 127.703 119.914 -0.169 0.000 2.334 76 V HA 0.167 4.286 4.120 -0.002 0.000 0.267 76 V C -0.218 175.570 176.094 -0.511 0.000 1.040 76 V CA -0.803 61.354 62.300 -0.238 0.000 0.866 76 V CB 0.297 32.080 31.823 -0.067 0.000 1.019 76 V HN 0.569 nan 8.190 nan 0.000 0.468 77 L N 8.963 129.842 121.223 -0.573 0.000 2.615 77 L HA 0.064 4.403 4.340 -0.002 0.000 0.284 77 L C -1.134 175.648 176.870 -0.146 0.000 1.237 77 L CA -0.537 54.054 54.840 -0.415 0.000 0.905 77 L CB -0.228 41.771 42.059 -0.100 0.000 1.149 77 L HN 0.395 nan 8.230 nan 0.000 0.499 78 P HA -0.129 nan 4.420 nan 0.000 0.220 78 P C 1.438 178.756 177.300 0.030 0.000 1.148 78 P CA 1.304 64.414 63.100 0.017 0.000 0.803 78 P CB 0.131 31.872 31.700 0.069 0.000 0.782 79 S N -1.182 114.556 115.700 0.063 0.000 2.382 79 S HA -0.114 4.355 4.470 -0.002 0.000 0.228 79 S C 1.998 176.608 174.600 0.015 0.000 1.027 79 S CA 1.207 59.451 58.200 0.072 0.000 0.991 79 S CB -1.765 61.533 63.200 0.164 0.000 0.823 79 S HN -0.035 nan 8.310 nan 0.000 0.469 80 V N 2.366 122.273 119.914 -0.011 0.000 2.295 80 V HA -0.129 3.989 4.120 -0.002 0.000 0.246 80 V C 3.018 179.087 176.094 -0.042 0.000 1.049 80 V CA 1.724 63.992 62.300 -0.054 0.000 1.024 80 V CB -0.707 31.076 31.823 -0.068 0.000 0.648 80 V HN 0.385 nan 8.190 nan 0.000 0.447 81 R N 0.188 120.670 120.500 -0.030 0.000 2.105 81 R HA -0.176 4.163 4.340 -0.002 0.000 0.239 81 R C 2.288 178.580 176.300 -0.012 0.000 1.135 81 R CA 1.626 57.714 56.100 -0.019 0.000 0.967 81 R CB -0.594 29.701 30.300 -0.009 0.000 0.861 81 R HN 0.510 nan 8.270 nan 0.000 0.442 82 K N 0.040 120.438 120.400 -0.005 0.000 2.103 82 K HA -0.004 4.315 4.320 -0.002 0.000 0.204 82 K C 1.972 178.565 176.600 -0.011 0.000 1.052 82 K CA 1.048 57.335 56.287 -0.000 0.000 0.945 82 K CB -0.010 32.499 32.500 0.014 0.000 0.722 82 K HN 0.097 nan 8.250 nan 0.000 0.443 83 A N 1.643 124.449 122.820 -0.023 0.000 1.883 83 A HA -0.223 4.096 4.320 -0.002 0.000 0.217 83 A C 1.826 179.386 177.584 -0.041 0.000 1.186 83 A CA 1.818 53.831 52.037 -0.039 0.000 0.624 83 A CB -0.541 18.420 19.000 -0.065 0.000 0.822 83 A HN 0.457 nan 8.150 nan 0.000 0.444 84 E N -0.250 119.926 120.200 -0.041 0.000 2.085 84 E HA -0.147 4.201 4.350 -0.002 0.000 0.194 84 E C 2.344 178.927 176.600 -0.027 0.000 0.994 84 E CA 0.936 57.313 56.400 -0.038 0.000 0.801 84 E CB -0.340 29.340 29.700 -0.035 0.000 0.743 84 E HN 0.636 nan 8.360 nan 0.000 0.453 85 A N 1.617 124.425 122.820 -0.020 0.000 1.851 85 A HA -0.301 4.018 4.320 -0.002 0.000 0.216 85 A C 2.117 179.692 177.584 -0.014 0.000 1.195 85 A CA 1.786 53.815 52.037 -0.013 0.000 0.622 85 A CB -0.683 18.312 19.000 -0.007 0.000 0.831 85 A HN 0.201 nan 8.150 nan 0.000 0.444 86 Q N -0.651 119.140 119.800 -0.015 0.000 2.096 86 Q HA -0.160 4.179 4.340 -0.002 0.000 0.204 86 Q C 2.071 178.059 176.000 -0.020 0.000 0.982 86 Q CA 1.650 57.444 55.803 -0.015 0.000 0.850 86 Q CB -0.399 28.330 28.738 -0.015 0.000 0.901 86 Q HN 0.749 nan 8.270 nan 0.000 0.422 87 I N 0.606 121.160 120.570 -0.027 0.000 2.202 87 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 87 I C 2.452 178.552 176.117 -0.028 0.000 1.091 87 I CA 0.996 62.276 61.300 -0.032 0.000 1.368 87 I CB -0.396 37.578 38.000 -0.044 0.000 1.058 87 I HN 0.174 nan 8.210 nan 0.000 0.410 88 A N 0.677 123.482 122.820 -0.025 0.000 1.908 88 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 88 A C 2.530 180.103 177.584 -0.018 0.000 1.181 88 A CA 1.933 53.957 52.037 -0.022 0.000 0.627 88 A CB -0.955 18.034 19.000 -0.019 0.000 0.818 88 A HN 0.444 nan 8.150 nan 0.000 0.445 89 A N -0.141 122.670 122.820 -0.015 0.000 1.940 89 A HA -0.193 4.125 4.320 -0.002 0.000 0.219 89 A C 2.044 179.621 177.584 -0.013 0.000 1.176 89 A CA 1.803 53.833 52.037 -0.012 0.000 0.631 89 A CB -0.439 18.555 19.000 -0.010 0.000 0.814 89 A HN 0.556 nan 8.150 nan 0.000 0.446 90 K N -0.672 119.719 120.400 -0.015 0.000 2.365 90 K HA -0.089 4.229 4.320 -0.002 0.000 0.199 90 K C 0.351 176.941 176.600 -0.016 0.000 1.045 90 K CA 0.557 56.834 56.287 -0.015 0.000 0.962 90 K CB -0.286 32.203 32.500 -0.017 0.000 0.759 90 K HN 0.691 nan 8.250 nan 0.000 0.469 91 N N 1.348 120.037 118.700 -0.018 0.000 2.696 91 N HA -0.193 4.545 4.740 -0.002 0.000 0.256 91 N C -0.839 174.658 175.510 -0.021 0.000 1.031 91 N CA -0.117 52.922 53.050 -0.019 0.000 0.730 91 N CB -0.955 37.523 38.487 -0.016 0.000 0.894 91 N HN 0.149 nan 8.380 nan 0.000 0.544 92 L N 0.717 121.925 121.223 -0.025 0.000 2.466 92 L HA 0.196 4.535 4.340 -0.002 0.000 0.257 92 L C 1.170 178.022 176.870 -0.030 0.000 1.189 92 L CA -0.496 54.328 54.840 -0.026 0.000 0.813 92 L CB 0.431 42.472 42.059 -0.029 0.000 1.118 92 L HN 0.388 nan 8.230 nan 0.000 0.471 93 D N 0.009 120.391 120.400 -0.031 0.000 2.447 93 D HA 0.128 4.766 4.640 -0.002 0.000 0.265 93 D C -0.438 175.833 176.300 -0.048 0.000 1.250 93 D CA -0.321 53.655 54.000 -0.039 0.000 1.046 93 D CB 0.663 41.441 40.800 -0.038 0.000 1.095 93 D HN 0.330 nan 8.370 nan 0.000 0.555 94 K N -0.706 119.656 120.400 -0.064 0.000 2.792 94 K HA 0.153 4.472 4.320 -0.002 0.000 0.207 94 K C -0.454 176.076 176.600 -0.117 0.000 1.103 94 K CA -0.525 55.715 56.287 -0.079 0.000 1.048 94 K CB 0.719 33.171 32.500 -0.081 0.000 0.777 94 K HN 0.327 nan 8.250 nan 0.000 0.468 95 E N 0.497 120.637 120.200 -0.099 0.000 2.392 95 E HA 0.037 4.386 4.350 -0.002 0.000 0.259 95 E C -0.106 176.448 176.600 -0.076 0.000 1.108 95 E CA -0.105 56.215 56.400 -0.134 0.000 0.916 95 E CB 0.366 30.029 29.700 -0.061 0.000 0.989 95 E HN 0.037 nan 8.360 nan 0.000 0.432 96 Y N 0.498 120.797 120.300 -0.002 0.000 2.903 96 Y HA -0.121 4.427 4.550 -0.002 0.000 0.338 96 Y C 1.101 177.003 175.900 0.002 0.000 1.265 96 Y CA 0.443 58.545 58.100 0.003 0.000 1.532 96 Y CB -0.142 38.322 38.460 0.006 0.000 1.293 96 Y HN 0.253 nan 8.280 nan 0.000 0.609 97 L N 5.589 126.930 121.223 0.196 0.000 2.453 97 L HA 0.230 4.568 4.340 -0.002 0.000 0.261 97 L C -1.763 175.161 176.870 0.090 0.000 1.179 97 L CA -1.907 52.999 54.840 0.110 0.000 0.813 97 L CB 0.097 42.204 42.059 0.080 0.000 1.110 97 L HN 0.455 nan 8.230 nan 0.000 0.466 98 P HA 0.040 nan 4.420 nan 0.000 0.270 98 P C 0.900 178.217 177.300 0.028 0.000 1.227 98 P CA -0.034 63.084 63.100 0.031 0.000 0.788 98 P CB 0.539 32.255 31.700 0.026 0.000 0.926 99 I N 0.490 121.057 120.570 -0.004 0.000 2.194 99 I HA -0.242 3.926 4.170 -0.002 0.000 0.246 99 I C 2.152 178.287 176.117 0.029 0.000 1.093 99 I CA 2.205 63.495 61.300 -0.018 0.000 1.355 99 I CB -0.895 37.073 38.000 -0.053 0.000 1.046 99 I HN 0.499 nan 8.210 nan 0.000 0.413 100 G N -0.154 108.669 108.800 0.039 0.000 2.920 100 G HA2 0.402 4.361 3.960 -0.002 0.000 0.208 100 G HA3 0.402 4.361 3.960 -0.002 0.000 0.208 100 G C 0.798 175.761 174.900 0.106 0.000 1.159 100 G CA 0.458 45.601 45.100 0.071 0.000 0.784 100 G HN 0.684 nan 8.290 nan 0.000 0.535 101 G N -0.555 108.304 108.800 0.098 0.000 2.660 101 G HA2 -0.040 3.918 3.960 -0.002 0.000 0.215 101 G HA3 -0.040 3.918 3.960 -0.002 0.000 0.215 101 G C -0.466 174.493 174.900 0.098 0.000 1.345 101 G CA -0.325 44.839 45.100 0.105 0.000 0.877 101 G HN 0.836 nan 8.290 nan 0.000 0.549 102 L N 1.523 122.812 121.223 0.110 0.000 2.385 102 L HA 0.629 4.968 4.340 -0.002 0.000 0.281 102 L C 2.024 178.972 176.870 0.130 0.000 1.106 102 L CA 1.373 56.272 54.840 0.097 0.000 0.856 102 L CB 0.512 42.611 42.059 0.068 0.000 1.186 102 L HN 1.690 nan 8.230 nan 0.000 0.453 103 A N 4.462 127.327 122.820 0.075 0.000 1.903 103 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 103 A C 1.953 179.568 177.584 0.052 0.000 1.191 103 A CA 1.976 54.045 52.037 0.052 0.000 0.638 103 A CB -0.689 18.326 19.000 0.024 0.000 0.823 103 A HN 0.917 nan 8.150 nan 0.000 0.451 104 E N -1.513 118.720 120.200 0.054 0.000 2.150 104 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 104 E C 1.856 178.485 176.600 0.047 0.000 0.985 104 E CA 1.378 57.801 56.400 0.039 0.000 0.814 104 E CB -0.496 29.221 29.700 0.029 0.000 0.752 104 E HN 0.641 nan 8.360 nan 0.000 0.466 105 F N 1.634 121.551 119.950 -0.055 0.000 2.186 105 F HA -0.091 4.434 4.527 -0.002 0.000 0.299 105 F C 2.042 177.812 175.800 -0.051 0.000 1.090 105 F CA 1.060 59.005 58.000 -0.092 0.000 1.307 105 F CB -0.371 38.549 39.000 -0.133 0.000 1.019 105 F HN 0.099 nan 8.300 nan 0.000 0.489 106 C N 1.068 120.276 119.300 -0.153 0.000 2.432 106 C HA -0.145 4.313 4.460 -0.002 0.000 0.277 106 C C 2.791 177.691 174.990 -0.150 0.000 1.249 106 C CA 1.367 60.264 59.018 -0.201 0.000 1.725 106 C CB -1.118 26.626 27.740 0.007 0.000 2.028 106 C HN 0.511 nan 8.230 nan 0.000 0.477 107 K N 0.987 121.357 120.400 -0.049 0.000 2.009 107 K HA -0.160 4.159 4.320 -0.002 0.000 0.210 107 K C 2.202 178.751 176.600 -0.084 0.000 1.049 107 K CA 1.703 57.994 56.287 0.007 0.000 0.929 107 K CB -0.383 32.136 32.500 0.030 0.000 0.714 107 K HN 0.405 nan 8.250 nan 0.000 0.440 108 A N 0.445 123.192 122.820 -0.121 0.000 1.917 108 A HA -0.213 4.105 4.320 -0.002 0.000 0.219 108 A C 2.183 179.664 177.584 -0.171 0.000 1.182 108 A CA 2.350 54.312 52.037 -0.126 0.000 0.633 108 A CB -0.914 18.023 19.000 -0.106 0.000 0.819 108 A HN 0.444 nan 8.150 nan 0.000 0.448 109 S N -0.705 114.796 115.700 -0.331 0.000 2.368 109 S HA -0.015 4.453 4.470 -0.002 0.000 0.225 109 S C 2.179 176.665 174.600 -0.190 0.000 1.030 109 S CA 1.524 59.552 58.200 -0.286 0.000 0.999 109 S CB -0.472 62.334 63.200 -0.658 0.000 0.844 109 S HN 0.829 nan 8.310 nan 0.000 0.459 110 A N 0.982 123.672 122.820 -0.217 0.000 1.902 110 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 110 A C 1.967 179.376 177.584 -0.291 0.000 1.181 110 A CA 1.661 53.529 52.037 -0.281 0.000 0.623 110 A CB -0.739 18.036 19.000 -0.376 0.000 0.818 110 A HN 0.686 nan 8.150 nan 0.000 0.443 111 E N -0.733 119.336 120.200 -0.219 0.000 2.058 111 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 111 E C 1.964 178.496 176.600 -0.112 0.000 0.997 111 E CA 1.330 57.633 56.400 -0.162 0.000 0.801 111 E CB -0.282 29.356 29.700 -0.103 0.000 0.746 111 E HN 0.550 nan 8.360 nan 0.000 0.450 112 L N 0.682 121.864 121.223 -0.069 0.000 2.083 112 L HA -0.132 4.207 4.340 -0.002 0.000 0.209 112 L C 2.135 178.965 176.870 -0.066 0.000 1.083 112 L CA 1.995 56.830 54.840 -0.008 0.000 0.752 112 L CB -0.340 41.771 42.059 0.087 0.000 0.899 112 L HN 0.038 nan 8.230 nan 0.000 0.433 113 A N -0.953 121.789 122.820 -0.130 0.000 1.968 113 A HA 0.028 4.346 4.320 -0.002 0.000 0.217 113 A C 2.012 179.471 177.584 -0.207 0.000 1.169 113 A CA 1.682 53.614 52.037 -0.175 0.000 0.638 113 A CB -0.439 18.434 19.000 -0.212 0.000 0.812 113 A HN 0.499 nan 8.150 nan 0.000 0.446 114 L N -1.776 119.315 121.223 -0.220 0.000 2.858 114 L HA 0.387 4.726 4.340 -0.002 0.000 0.251 114 L C 0.899 177.658 176.870 -0.185 0.000 1.149 114 L CA 0.190 54.887 54.840 -0.238 0.000 0.955 114 L CB -0.063 41.814 42.059 -0.303 0.000 1.289 114 L HN 0.512 nan 8.230 nan 0.000 0.542 115 G N 1.317 110.030 108.800 -0.144 0.000 2.767 115 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.686 115 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.686 115 G C 0.261 175.097 174.900 -0.107 0.000 1.213 115 G CA 0.011 45.050 45.100 -0.101 0.000 0.803 115 G HN 0.306 nan 8.290 nan 0.000 0.603 116 E N 0.525 120.681 120.200 -0.075 0.000 2.153 116 E HA -0.128 4.220 4.350 -0.002 0.000 0.194 116 E C 1.736 178.292 176.600 -0.073 0.000 0.988 116 E CA 1.508 57.865 56.400 -0.071 0.000 0.811 116 E CB -0.011 29.665 29.700 -0.041 0.000 0.746 116 E HN 0.575 nan 8.360 nan 0.000 0.466 117 N N 0.592 119.253 118.700 -0.066 0.000 2.273 117 N HA 0.028 4.767 4.740 -0.002 0.000 0.231 117 N C -0.566 174.900 175.510 -0.072 0.000 1.134 117 N CA -0.291 52.724 53.050 -0.058 0.000 0.856 117 N CB 0.316 38.781 38.487 -0.038 0.000 1.068 117 N HN 0.022 nan 8.380 nan 0.000 0.510 118 N N 2.219 120.856 118.700 -0.104 0.000 2.359 118 N HA -0.135 4.603 4.740 -0.002 0.000 0.261 118 N C 1.181 176.630 175.510 -0.102 0.000 1.267 118 N CA 0.475 53.451 53.050 -0.122 0.000 0.864 118 N CB 0.685 39.065 38.487 -0.178 0.000 1.063 118 N HN 0.286 nan 8.380 nan 0.000 0.474 119 E N 3.535 123.686 120.200 -0.083 0.000 2.236 119 E HA -0.211 4.138 4.350 -0.002 0.000 0.205 119 E C 1.087 177.654 176.600 -0.055 0.000 1.028 119 E CA 1.477 57.841 56.400 -0.061 0.000 0.827 119 E CB 0.114 29.777 29.700 -0.062 0.000 0.735 119 E HN 0.516 nan 8.360 nan 0.000 0.470 120 V N 0.860 120.719 119.914 -0.093 0.000 2.379 120 V HA -0.211 3.907 4.120 -0.002 0.000 0.245 120 V C 2.553 178.623 176.094 -0.039 0.000 1.044 120 V CA 1.421 63.676 62.300 -0.074 0.000 1.036 120 V CB -0.344 31.392 31.823 -0.145 0.000 0.664 120 V HN 0.255 nan 8.190 nan 0.000 0.453 121 L N -0.733 120.392 121.223 -0.162 0.000 2.156 121 L HA -0.088 4.250 4.340 -0.002 0.000 0.208 121 L C 2.470 179.367 176.870 0.046 0.000 1.095 121 L CA 1.309 56.077 54.840 -0.120 0.000 0.770 121 L CB -0.641 41.272 42.059 -0.243 0.000 0.914 121 L HN 0.255 nan 8.230 nan 0.000 0.439 122 K N 0.293 120.693 120.400 0.001 0.000 2.103 122 K HA -0.072 4.246 4.320 -0.002 0.000 0.204 122 K C 2.204 178.825 176.600 0.034 0.000 1.052 122 K CA 1.627 57.922 56.287 0.013 0.000 0.945 122 K CB -0.025 32.469 32.500 -0.009 0.000 0.722 122 K HN 0.355 nan 8.250 nan 0.000 0.443 123 S N -0.736 114.990 115.700 0.043 0.000 2.548 123 S HA 0.123 4.592 4.470 -0.002 0.000 0.215 123 S C 1.275 175.913 174.600 0.063 0.000 0.976 123 S CA 0.287 58.511 58.200 0.042 0.000 0.908 123 S CB 0.487 63.703 63.200 0.027 0.000 0.781 123 S HN 0.390 nan 8.310 nan 0.000 0.519 124 G N 3.033 111.914 108.800 0.135 0.000 2.176 124 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.252 124 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.252 124 G C 0.271 175.215 174.900 0.073 0.000 1.024 124 G CA 0.115 45.287 45.100 0.120 0.000 0.755 124 G HN 0.826 nan 8.290 nan 0.000 0.507 125 R N -0.666 119.946 120.500 0.186 0.000 3.782 125 R HA 0.575 4.914 4.340 -0.002 0.000 0.291 125 R C 0.142 176.544 176.300 0.170 0.000 1.539 125 R CA -0.169 55.992 56.100 0.102 0.000 1.345 125 R CB -0.402 29.937 30.300 0.066 0.000 1.408 125 R HN 0.855 nan 8.270 nan 0.000 0.654 126 F N -2.337 117.570 119.950 -0.071 0.000 2.668 126 F HA 0.639 5.165 4.527 -0.002 0.000 0.309 126 F C -1.743 173.997 175.800 -0.101 0.000 1.117 126 F CA -1.716 56.225 58.000 -0.098 0.000 0.951 126 F CB 1.362 40.290 39.000 -0.120 0.000 1.323 126 F HN -0.191 nan 8.300 nan 0.000 0.451 127 V N 1.209 120.995 119.914 -0.212 0.000 2.656 127 V HA 0.797 4.916 4.120 -0.002 0.000 0.307 127 V C -1.229 174.815 176.094 -0.082 0.000 1.051 127 V CA -0.038 62.075 62.300 -0.312 0.000 0.893 127 V CB 1.998 33.686 31.823 -0.225 0.000 0.999 127 V HN 1.051 nan 8.190 nan 0.000 0.426 128 T N 6.371 120.907 114.554 -0.030 0.000 2.809 128 T HA 0.595 4.944 4.350 -0.002 0.000 0.284 128 T C -0.537 174.180 174.700 0.028 0.000 0.992 128 T CA -0.314 61.809 62.100 0.038 0.000 0.957 128 T CB 1.304 70.251 68.868 0.132 0.000 0.942 128 T HN 1.067 nan 8.240 nan 0.000 0.439 129 V N 2.089 122.048 119.914 0.076 0.000 2.581 129 V HA 0.594 4.712 4.120 -0.002 0.000 0.303 129 V C 0.101 176.322 176.094 0.212 0.000 1.041 129 V CA -1.197 61.184 62.300 0.134 0.000 0.907 129 V CB 1.576 33.489 31.823 0.149 0.000 0.994 129 V HN 0.888 nan 8.190 nan 0.000 0.442 130 Q N 2.441 122.394 119.800 0.254 0.000 2.364 130 Q HA 0.489 4.827 4.340 -0.002 0.000 0.267 130 Q C 0.140 176.290 176.000 0.250 0.000 0.999 130 Q CA 0.454 56.462 55.803 0.341 0.000 0.886 130 Q CB 0.951 29.859 28.738 0.284 0.000 1.243 130 Q HN 1.159 nan 8.270 nan 0.000 0.415 131 T N -0.122 114.561 114.554 0.214 0.000 2.804 131 T HA 0.470 4.818 4.350 -0.002 0.000 0.290 131 T C -0.056 174.652 174.700 0.013 0.000 1.099 131 T CA -0.947 61.245 62.100 0.154 0.000 1.011 131 T CB 0.665 69.643 68.868 0.183 0.000 1.291 131 T HN 0.474 nan 8.240 nan 0.000 0.523 132 I N 2.331 122.844 120.570 -0.095 0.000 2.227 132 I HA 0.302 4.471 4.170 -0.002 0.000 0.297 132 I C 1.186 177.265 176.117 -0.063 0.000 1.173 132 I CA 0.444 61.640 61.300 -0.173 0.000 1.356 132 I CB -1.429 36.371 38.000 -0.333 0.000 1.485 132 I HN 0.981 nan 8.210 nan 0.000 0.604 133 S N 3.745 119.431 115.700 -0.024 0.000 3.109 133 S HA -0.210 4.259 4.470 -0.002 0.000 0.632 133 S C 1.529 176.155 174.600 0.044 0.000 2.927 133 S CA 1.139 59.349 58.200 0.015 0.000 3.233 133 S CB -0.897 62.299 63.200 -0.007 0.000 0.325 133 S HN 0.795 nan 8.310 nan 0.000 1.720 134 G N -0.424 108.383 108.800 0.012 0.000 2.408 134 G HA2 0.003 3.962 3.960 -0.002 0.000 0.215 134 G HA3 0.003 3.962 3.960 -0.002 0.000 0.215 134 G C 1.370 176.316 174.900 0.076 0.000 1.156 134 G CA 1.487 46.594 45.100 0.012 0.000 0.793 134 G HN 0.797 nan 8.290 nan 0.000 0.535 135 T N 1.288 115.905 114.554 0.105 0.000 2.635 135 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 135 T C 2.482 177.240 174.700 0.096 0.000 1.040 135 T CA 1.661 63.875 62.100 0.189 0.000 1.156 135 T CB -0.718 68.287 68.868 0.228 0.000 0.863 135 T HN 0.347 nan 8.240 nan 0.000 0.430 136 G N 0.872 109.702 108.800 0.050 0.000 2.432 136 G HA2 -0.024 3.934 3.960 -0.002 0.000 0.219 136 G HA3 -0.024 3.934 3.960 -0.002 0.000 0.219 136 G C 1.795 176.723 174.900 0.046 0.000 1.135 136 G CA 0.934 46.051 45.100 0.029 0.000 0.767 136 G HN 0.613 nan 8.290 nan 0.000 0.550 137 A N 0.592 123.459 122.820 0.078 0.000 1.898 137 A HA 0.125 4.444 4.320 -0.002 0.000 0.216 137 A C 2.422 179.998 177.584 -0.014 0.000 1.181 137 A CA 1.177 53.268 52.037 0.090 0.000 0.620 137 A CB -0.403 18.733 19.000 0.227 0.000 0.819 137 A HN 0.344 nan 8.150 nan 0.000 0.442 138 L N -1.097 120.181 121.223 0.092 0.000 2.012 138 L HA -0.227 4.111 4.340 -0.002 0.000 0.210 138 L C 2.803 179.574 176.870 -0.164 0.000 1.073 138 L CA 1.939 56.826 54.840 0.078 0.000 0.748 138 L CB -0.389 41.756 42.059 0.143 0.000 0.891 138 L HN 0.372 nan 8.230 nan 0.000 0.431 139 R N -0.204 120.216 120.500 -0.133 0.000 2.073 139 R HA -0.082 4.257 4.340 -0.002 0.000 0.229 139 R C 2.016 178.231 176.300 -0.141 0.000 1.120 139 R CA 1.387 57.389 56.100 -0.164 0.000 0.967 139 R CB -0.752 29.505 30.300 -0.071 0.000 0.862 139 R HN 0.109 nan 8.270 nan 0.000 0.436 140 V N 0.227 120.060 119.914 -0.136 0.000 2.295 140 V HA -0.136 3.982 4.120 -0.002 0.000 0.246 140 V C 2.279 178.187 176.094 -0.310 0.000 1.049 140 V CA 2.123 64.330 62.300 -0.156 0.000 1.024 140 V CB -1.215 30.533 31.823 -0.124 0.000 0.648 140 V HN 0.623 nan 8.190 nan 0.000 0.447 141 G N -0.200 108.164 108.800 -0.726 0.000 2.529 141 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.219 141 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.219 141 G C 1.783 176.752 174.900 0.114 0.000 1.177 141 G CA 1.370 46.138 45.100 -0.554 0.000 0.773 141 G HN 0.638 nan 8.290 nan 0.000 0.573 142 A N 0.995 123.778 122.820 -0.063 0.000 1.908 142 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 142 A C 2.773 180.386 177.584 0.048 0.000 1.181 142 A CA 2.858 54.852 52.037 -0.073 0.000 0.627 142 A CB -0.823 17.889 19.000 -0.479 0.000 0.818 142 A HN 0.893 nan 8.150 nan 0.000 0.445 143 S N -1.560 114.152 115.700 0.019 0.000 2.402 143 S HA -0.128 4.340 4.470 -0.002 0.000 0.229 143 S C 1.828 176.506 174.600 0.130 0.000 1.021 143 S CA 1.324 59.551 58.200 0.044 0.000 0.974 143 S CB -0.635 62.581 63.200 0.027 0.000 0.800 143 S HN 0.513 nan 8.310 nan 0.000 0.484 144 F N 2.337 122.340 119.950 0.088 0.000 2.146 144 F HA 0.186 4.711 4.527 -0.002 0.000 0.298 144 F C 1.877 177.839 175.800 0.269 0.000 1.096 144 F CA 1.060 59.205 58.000 0.241 0.000 1.275 144 F CB -0.289 38.875 39.000 0.274 0.000 1.008 144 F HN 0.147 nan 8.300 nan 0.000 0.480 145 L N -0.116 121.266 121.223 0.266 0.000 2.017 145 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 145 L C 2.657 179.569 176.870 0.069 0.000 1.073 145 L CA 1.455 56.390 54.840 0.158 0.000 0.745 145 L CB -1.096 41.040 42.059 0.128 0.000 0.894 145 L HN 0.202 nan 8.230 nan 0.000 0.432 146 Q N 0.865 120.685 119.800 0.033 0.000 2.077 146 Q HA -0.273 4.065 4.340 -0.002 0.000 0.206 146 Q C 2.315 178.223 176.000 -0.153 0.000 0.989 146 Q CA 1.993 57.778 55.803 -0.029 0.000 0.853 146 Q CB -0.108 28.612 28.738 -0.030 0.000 0.907 146 Q HN 0.427 nan 8.270 nan 0.000 0.418 147 R N -1.638 118.688 120.500 -0.289 0.000 2.075 147 R HA -0.038 4.300 4.340 -0.002 0.000 0.226 147 R C 1.551 177.346 176.300 -0.842 0.000 1.114 147 R CA 1.216 56.929 56.100 -0.645 0.000 0.972 147 R CB 0.078 29.830 30.300 -0.913 0.000 0.869 147 R HN 0.205 nan 8.270 nan 0.000 0.437 148 F N -1.858 117.888 119.950 -0.341 0.000 2.752 148 F HA 0.226 4.752 4.527 -0.002 0.000 0.310 148 F C 0.180 175.863 175.800 -0.195 0.000 1.097 148 F CA -0.604 57.185 58.000 -0.353 0.000 1.238 148 F CB 0.316 38.940 39.000 -0.627 0.000 1.061 148 F HN -0.144 nan 8.300 nan 0.000 0.591 149 F N 4.153 124.037 119.950 -0.109 0.000 2.619 149 F HA 0.173 4.699 4.527 -0.002 0.000 0.350 149 F C 1.749 177.455 175.800 -0.156 0.000 1.259 149 F CA -0.830 57.153 58.000 -0.029 0.000 1.204 149 F CB -0.114 38.911 39.000 0.042 0.000 1.556 149 F HN -0.024 nan 8.300 nan 0.000 0.650 150 K N 1.923 121.937 120.400 -0.643 0.000 2.288 150 K HA -0.155 4.164 4.320 -0.002 0.000 0.201 150 K C 1.303 177.564 176.600 -0.565 0.000 1.048 150 K CA 1.350 57.292 56.287 -0.576 0.000 0.956 150 K CB -0.516 31.613 32.500 -0.617 0.000 0.746 150 K HN 0.433 nan 8.250 nan 0.000 0.461 151 F N 1.571 121.239 119.950 -0.469 0.000 2.269 151 F HA -0.015 4.511 4.527 -0.002 0.000 0.301 151 F C 1.343 177.071 175.800 -0.121 0.000 1.082 151 F CA 0.394 58.169 58.000 -0.374 0.000 1.360 151 F CB -0.191 38.456 39.000 -0.589 0.000 1.041 151 F HN 0.043 nan 8.300 nan 0.000 0.512 152 S N -1.433 114.375 115.700 0.179 0.000 2.567 152 S HA 0.427 4.896 4.470 -0.002 0.000 0.270 152 S C 0.243 175.018 174.600 0.290 0.000 1.152 152 S CA -0.901 57.476 58.200 0.296 0.000 0.835 152 S CB 1.196 64.676 63.200 0.466 0.000 1.115 152 S HN -0.030 nan 8.310 nan 0.000 0.459 153 R N 1.049 121.653 120.500 0.173 0.000 2.312 153 R HA 0.253 4.592 4.340 -0.002 0.000 0.205 153 R C -0.684 175.657 176.300 0.068 0.000 0.904 153 R CA 0.099 56.265 56.100 0.111 0.000 1.052 153 R CB -0.307 30.024 30.300 0.051 0.000 1.014 153 R HN 0.552 nan 8.270 nan 0.000 0.503 154 D N 1.014 121.468 120.400 0.090 0.000 2.256 154 D HA 0.201 4.839 4.640 -0.002 0.000 0.250 154 D C -0.393 175.870 176.300 -0.062 0.000 1.093 154 D CA -0.145 53.833 54.000 -0.036 0.000 0.882 154 D CB 2.489 43.280 40.800 -0.015 0.000 1.185 154 D HN -0.293 nan 8.370 nan 0.000 0.437 155 V N 3.224 122.980 119.914 -0.263 0.000 2.444 155 V HA 0.301 4.420 4.120 -0.002 0.000 0.294 155 V C -0.502 175.387 176.094 -0.342 0.000 1.022 155 V CA -0.798 61.302 62.300 -0.333 0.000 0.850 155 V CB 1.067 32.438 31.823 -0.754 0.000 0.992 155 V HN 0.329 nan 8.190 nan 0.000 0.426 156 F N 5.287 125.183 119.950 -0.090 0.000 2.391 156 F HA 0.551 5.077 4.527 -0.002 0.000 0.359 156 F C 0.249 176.140 175.800 0.152 0.000 1.122 156 F CA -0.323 57.732 58.000 0.092 0.000 1.120 156 F CB 1.051 40.177 39.000 0.211 0.000 1.142 156 F HN 0.209 nan 8.300 nan 0.000 0.483 157 L N 6.066 127.372 121.223 0.138 0.000 2.343 157 L HA 0.485 4.823 4.340 -0.002 0.000 0.275 157 L C -2.125 174.526 176.870 -0.366 0.000 1.056 157 L CA -2.298 52.552 54.840 0.017 0.000 0.804 157 L CB 1.294 43.344 42.059 -0.015 0.000 1.203 157 L HN 0.313 nan 8.230 nan 0.000 0.440 158 P HA 0.009 nan 4.420 nan 0.000 0.268 158 P C -1.166 175.900 177.300 -0.391 0.000 1.208 158 P CA -0.107 62.380 63.100 -1.021 0.000 0.777 158 P CB 0.591 31.834 31.700 -0.762 0.000 0.875 159 K N 3.571 123.834 120.400 -0.228 0.000 2.292 159 K HA 0.354 4.672 4.320 -0.002 0.000 0.270 159 K C -2.075 174.569 176.600 0.074 0.000 1.062 159 K CA -1.568 54.704 56.287 -0.024 0.000 0.916 159 K CB 1.153 33.674 32.500 0.035 0.000 1.166 159 K HN 0.423 nan 8.250 nan 0.000 0.458 160 P HA 0.271 nan 4.420 nan 0.000 0.287 160 P C -0.511 176.807 177.300 0.031 0.000 1.296 160 P CA -0.592 62.519 63.100 0.018 0.000 0.811 160 P CB 1.518 33.220 31.700 0.003 0.000 1.211 161 S N -1.664 114.070 115.700 0.056 0.000 2.810 161 S HA 0.485 4.954 4.470 -0.002 0.000 0.315 161 S C -1.445 173.219 174.600 0.107 0.000 1.138 161 S CA -0.641 57.639 58.200 0.133 0.000 0.889 161 S CB 0.070 63.480 63.200 0.350 0.000 1.236 161 S HN 0.423 nan 8.310 nan 0.000 0.548 162 W N 2.318 123.532 121.300 -0.143 0.000 2.385 162 W HA 0.276 4.935 4.660 -0.002 0.000 0.336 162 W C 1.370 177.772 176.519 -0.194 0.000 1.351 162 W CA 0.269 57.429 57.345 -0.309 0.000 1.295 162 W CB -0.328 28.724 29.460 -0.680 0.000 1.239 162 W HN 0.822 nan 8.180 nan 0.000 0.565 163 G N 3.957 112.518 108.800 -0.398 0.000 2.491 163 G HA2 -0.433 3.526 3.960 -0.002 0.000 0.218 163 G HA3 -0.433 3.526 3.960 -0.002 0.000 0.218 163 G C 1.443 176.044 174.900 -0.498 0.000 1.180 163 G CA 1.333 46.207 45.100 -0.377 0.000 0.774 163 G HN 0.583 nan 8.290 nan 0.000 0.562 164 N N 0.205 118.288 118.700 -1.028 0.000 2.430 164 N HA -0.075 4.664 4.740 -0.002 0.000 0.186 164 N C 1.776 177.054 175.510 -0.386 0.000 1.032 164 N CA 0.848 53.368 53.050 -0.883 0.000 0.893 164 N CB -0.460 37.110 38.487 -1.529 0.000 0.957 164 N HN 0.673 nan 8.380 nan 0.000 0.442 165 H N -1.695 117.248 119.070 -0.211 0.000 2.387 165 H HA -0.083 4.471 4.556 -0.002 0.000 0.299 165 H C 1.548 176.970 175.328 0.156 0.000 1.099 165 H CA 1.540 57.676 56.048 0.147 0.000 1.315 165 H CB 0.205 30.134 29.762 0.279 0.000 1.380 165 H HN 0.218 nan 8.280 nan 0.000 0.513 166 T N 1.129 115.770 114.554 0.146 0.000 2.639 166 T HA -0.097 4.252 4.350 -0.002 0.000 0.261 166 T C -0.704 174.031 174.700 0.058 0.000 1.053 166 T CA 1.549 63.704 62.100 0.091 0.000 1.158 166 T CB -0.898 67.980 68.868 0.016 0.000 0.863 166 T HN 0.399 nan 8.240 nan 0.000 0.413 167 P HA 0.050 nan 4.420 nan 0.000 0.218 167 P C 1.542 178.816 177.300 -0.044 0.000 1.149 167 P CA 0.920 63.997 63.100 -0.038 0.000 0.817 167 P CB -0.293 31.361 31.700 -0.077 0.000 0.785 168 I N -1.387 119.140 120.570 -0.072 0.000 2.118 168 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 168 I C 2.308 178.301 176.117 -0.207 0.000 1.070 168 I CA 1.782 62.987 61.300 -0.159 0.000 1.327 168 I CB -0.778 37.086 38.000 -0.228 0.000 1.034 168 I HN -0.170 nan 8.210 nan 0.000 0.405 169 F N 0.278 120.193 119.950 -0.058 0.000 2.259 169 F HA -0.120 4.405 4.527 -0.002 0.000 0.298 169 F C 2.659 178.419 175.800 -0.066 0.000 1.088 169 F CA 1.143 59.093 58.000 -0.083 0.000 1.358 169 F CB -0.402 38.523 39.000 -0.125 0.000 1.040 169 F HN -0.097 nan 8.300 nan 0.000 0.505 170 R N 0.601 121.160 120.500 0.098 0.000 2.062 170 R HA -0.099 4.240 4.340 -0.002 0.000 0.229 170 R C 1.776 178.081 176.300 0.009 0.000 1.128 170 R CA 1.661 57.785 56.100 0.040 0.000 0.960 170 R CB -0.454 29.857 30.300 0.019 0.000 0.855 170 R HN 0.014 nan 8.270 nan 0.000 0.432 171 D N 0.108 120.501 120.400 -0.012 0.000 2.178 171 D HA -0.092 4.547 4.640 -0.002 0.000 0.201 171 D C 1.442 177.725 176.300 -0.027 0.000 0.980 171 D CA 1.516 55.501 54.000 -0.025 0.000 0.842 171 D CB -0.170 40.607 40.800 -0.039 0.000 0.948 171 D HN 0.400 nan 8.370 nan 0.000 0.472 172 A N -0.509 122.290 122.820 -0.035 0.000 2.168 172 A HA 0.343 4.662 4.320 -0.002 0.000 0.215 172 A C 1.754 179.332 177.584 -0.010 0.000 1.152 172 A CA 1.342 53.358 52.037 -0.035 0.000 0.716 172 A CB -0.154 18.804 19.000 -0.070 0.000 0.794 172 A HN 0.286 nan 8.150 nan 0.000 0.465 173 G N -2.565 106.238 108.800 0.005 0.000 2.148 173 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.203 173 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.203 173 G C -0.007 174.906 174.900 0.021 0.000 0.993 173 G CA 0.236 45.339 45.100 0.005 0.000 0.661 173 G HN 0.199 nan 8.290 nan 0.000 0.518 174 M N 0.054 119.686 119.600 0.053 0.000 2.573 174 M HA 0.557 5.036 4.480 -0.002 0.000 0.309 174 M C 0.356 176.665 176.300 0.015 0.000 1.202 174 M CA -0.737 54.595 55.300 0.054 0.000 0.975 174 M CB 1.040 33.709 32.600 0.115 0.000 1.600 174 M HN 0.059 nan 8.290 nan 0.000 0.479 175 Q N 1.291 121.076 119.800 -0.025 0.000 2.241 175 Q HA 0.523 4.861 4.340 -0.002 0.000 0.254 175 Q C -0.842 175.074 176.000 -0.139 0.000 0.917 175 Q CA -0.546 55.218 55.803 -0.065 0.000 0.919 175 Q CB 1.574 30.272 28.738 -0.066 0.000 1.237 175 Q HN 0.444 nan 8.270 nan 0.000 0.434 176 L N 2.386 123.525 121.223 -0.140 0.000 2.343 176 L HA 0.433 4.771 4.340 -0.002 0.000 0.275 176 L C 0.325 177.025 176.870 -0.283 0.000 1.056 176 L CA -0.092 54.624 54.840 -0.206 0.000 0.804 176 L CB 1.175 43.163 42.059 -0.118 0.000 1.203 176 L HN 0.529 nan 8.230 nan 0.000 0.440 177 Q N 0.956 120.500 119.800 -0.427 0.000 2.615 177 Q HA 0.693 5.031 4.340 -0.002 0.000 0.298 177 Q C -0.418 175.446 176.000 -0.226 0.000 1.023 177 Q CA -0.735 54.779 55.803 -0.481 0.000 0.768 177 Q CB 2.503 30.488 28.738 -1.256 0.000 1.500 177 Q HN 0.768 nan 8.270 nan 0.000 0.441 178 G N 0.288 109.086 108.800 -0.003 0.000 2.481 178 G HA2 0.689 4.648 3.960 -0.002 0.000 0.315 178 G HA3 0.689 4.648 3.960 -0.002 0.000 0.315 178 G C -1.660 173.479 174.900 0.399 0.000 1.231 178 G CA -0.468 44.717 45.100 0.143 0.000 0.968 178 G HN 0.469 nan 8.290 nan 0.000 0.482 179 Y N -0.707 119.760 120.300 0.278 0.000 2.477 179 Y HA 0.739 5.287 4.550 -0.002 0.000 0.347 179 Y C 0.216 176.249 175.900 0.222 0.000 0.981 179 Y CA -1.674 56.569 58.100 0.238 0.000 1.033 179 Y CB 1.333 39.926 38.460 0.221 0.000 1.245 179 Y HN 0.505 nan 8.280 nan 0.000 0.455 180 R N 1.966 122.640 120.500 0.291 0.000 2.623 180 R HA 0.086 4.424 4.340 -0.002 0.000 0.271 180 R C -0.910 175.602 176.300 0.353 0.000 1.043 180 R CA 0.655 56.887 56.100 0.221 0.000 1.083 180 R CB 0.319 30.705 30.300 0.143 0.000 0.974 180 R HN 0.977 nan 8.270 nan 0.000 0.436 181 Y N 1.862 122.241 120.300 0.132 0.000 3.299 181 Y HA 0.068 4.616 4.550 -0.002 0.000 0.195 181 Y C -0.837 175.193 175.900 0.217 0.000 0.972 181 Y CA -0.298 57.941 58.100 0.232 0.000 1.633 181 Y CB 0.255 38.742 38.460 0.045 0.000 1.465 181 Y HN 0.549 nan 8.280 nan 0.000 0.367 182 Y N 3.774 124.176 120.300 0.170 0.000 2.404 182 Y HA 0.300 4.849 4.550 -0.002 0.000 0.344 182 Y C -0.431 175.493 175.900 0.040 0.000 0.995 182 Y CA -0.941 57.188 58.100 0.048 0.000 1.201 182 Y CB 0.296 38.771 38.460 0.025 0.000 1.151 182 Y HN 0.126 nan 8.280 nan 0.000 0.517 183 D N 9.354 129.435 120.400 -0.532 0.000 2.365 183 D HA 0.162 4.800 4.640 -0.002 0.000 0.237 183 D C -1.897 173.971 176.300 -0.720 0.000 1.190 183 D CA -2.154 51.572 54.000 -0.456 0.000 0.867 183 D CB 1.776 42.402 40.800 -0.291 0.000 1.050 183 D HN 0.372 nan 8.370 nan 0.000 0.491 184 P HA -0.118 nan 4.420 nan 0.000 0.216 184 P C 1.176 178.363 177.300 -0.189 0.000 1.153 184 P CA 0.971 63.923 63.100 -0.246 0.000 0.848 184 P CB 0.471 32.204 31.700 0.055 0.000 0.787 185 K N -0.338 119.972 120.400 -0.150 0.000 2.077 185 K HA -0.176 4.143 4.320 -0.002 0.000 0.213 185 K C 2.012 178.527 176.600 -0.141 0.000 1.051 185 K CA 2.585 58.801 56.287 -0.119 0.000 0.929 185 K CB -0.886 31.558 32.500 -0.095 0.000 0.715 185 K HN 0.365 nan 8.250 nan 0.000 0.451 186 T N -3.733 110.709 114.554 -0.186 0.000 2.990 186 T HA 0.086 4.434 4.350 -0.002 0.000 0.250 186 T C 1.042 175.632 174.700 -0.183 0.000 1.041 186 T CA 0.259 62.268 62.100 -0.152 0.000 1.010 186 T CB -0.225 68.574 68.868 -0.114 0.000 1.003 186 T HN 0.307 nan 8.240 nan 0.000 0.499 187 C N 1.227 120.357 119.300 -0.283 0.000 4.456 187 C HA 0.073 4.532 4.460 -0.002 0.000 0.288 187 C C 1.356 176.361 174.990 0.025 0.000 1.374 187 C CA 0.011 58.935 59.018 -0.156 0.000 1.956 187 C CB -2.229 25.301 27.740 -0.351 0.000 1.255 187 C HN 1.084 nan 8.230 nan 0.000 0.788 188 G N -2.000 106.731 108.800 -0.116 0.000 3.021 188 G HA2 0.655 4.614 3.960 -0.002 0.000 0.290 188 G HA3 0.655 4.614 3.960 -0.002 0.000 0.290 188 G C -1.008 173.859 174.900 -0.055 0.000 1.291 188 G CA -0.492 44.607 45.100 -0.002 0.000 0.834 188 G HN 0.265 nan 8.290 nan 0.000 0.564 189 F N 1.660 121.480 119.950 -0.217 0.000 2.467 189 F HA 0.415 4.940 4.527 -0.002 0.000 0.362 189 F C 0.130 175.810 175.800 -0.200 0.000 1.090 189 F CA -1.825 55.986 58.000 -0.314 0.000 1.202 189 F CB 1.491 40.281 39.000 -0.350 0.000 1.113 189 F HN 0.269 nan 8.300 nan 0.000 0.541 190 D N 6.421 126.594 120.400 -0.378 0.000 2.631 190 D HA -0.031 4.608 4.640 -0.002 0.000 0.227 190 D C 1.252 177.113 176.300 -0.732 0.000 1.146 190 D CA -0.167 53.590 54.000 -0.406 0.000 1.009 190 D CB -0.722 39.952 40.800 -0.210 0.000 1.057 190 D HN 0.441 nan 8.370 nan 0.000 0.509 191 F N 2.446 121.684 119.950 -1.186 0.000 2.087 191 F HA -0.260 4.266 4.527 -0.002 0.000 0.299 191 F C 2.281 177.743 175.800 -0.564 0.000 1.100 191 F CA 2.074 59.339 58.000 -1.225 0.000 1.226 191 F CB -0.758 37.837 39.000 -0.674 0.000 0.983 191 F HN 0.361 nan 8.300 nan 0.000 0.479 192 S N -0.260 115.155 115.700 -0.475 0.000 2.377 192 S HA 0.023 4.491 4.470 -0.002 0.000 0.223 192 S C 2.428 176.849 174.600 -0.298 0.000 1.030 192 S CA 0.919 58.842 58.200 -0.462 0.000 0.970 192 S CB -1.369 61.651 63.200 -0.301 0.000 0.830 192 S HN 0.441 nan 8.310 nan 0.000 0.473 193 G N 1.640 110.313 108.800 -0.213 0.000 2.433 193 G HA2 0.027 3.986 3.960 -0.002 0.000 0.216 193 G HA3 0.027 3.986 3.960 -0.002 0.000 0.216 193 G C 1.794 176.667 174.900 -0.045 0.000 1.186 193 G CA 1.058 46.094 45.100 -0.105 0.000 0.779 193 G HN 0.841 nan 8.290 nan 0.000 0.543 194 A N 0.578 123.375 122.820 -0.037 0.000 1.896 194 A HA -0.139 4.180 4.320 -0.002 0.000 0.220 194 A C 2.464 180.073 177.584 0.043 0.000 1.206 194 A CA 1.805 53.921 52.037 0.133 0.000 0.647 194 A CB -0.628 18.488 19.000 0.192 0.000 0.828 194 A HN 0.380 nan 8.150 nan 0.000 0.455 195 L N -1.472 119.678 121.223 -0.123 0.000 2.072 195 L HA -0.159 4.180 4.340 -0.002 0.000 0.205 195 L C 2.728 179.527 176.870 -0.119 0.000 1.079 195 L CA 1.731 56.477 54.840 -0.157 0.000 0.752 195 L CB -0.406 41.440 42.059 -0.356 0.000 0.906 195 L HN 0.640 nan 8.230 nan 0.000 0.436 196 E N 0.110 120.239 120.200 -0.118 0.000 2.038 196 E HA -0.273 4.075 4.350 -0.002 0.000 0.195 196 E C 1.657 178.232 176.600 -0.042 0.000 1.000 196 E CA 1.747 58.100 56.400 -0.078 0.000 0.803 196 E CB 0.129 29.788 29.700 -0.068 0.000 0.750 196 E HN 0.403 nan 8.360 nan 0.000 0.448 197 D N 0.345 120.742 120.400 -0.004 0.000 2.104 197 D HA -0.182 4.457 4.640 -0.002 0.000 0.194 197 D C 2.013 178.289 176.300 -0.041 0.000 0.994 197 D CA 1.111 55.134 54.000 0.039 0.000 0.830 197 D CB -0.275 40.620 40.800 0.157 0.000 0.959 197 D HN 0.278 nan 8.370 nan 0.000 0.452 198 I N 0.556 121.077 120.570 -0.082 0.000 2.226 198 I HA -0.238 3.930 4.170 -0.002 0.000 0.245 198 I C 2.279 178.304 176.117 -0.152 0.000 1.100 198 I CA 0.832 62.023 61.300 -0.182 0.000 1.374 198 I CB -0.117 37.776 38.000 -0.177 0.000 1.057 198 I HN -0.122 nan 8.210 nan 0.000 0.413 199 S N 0.191 115.832 115.700 -0.098 0.000 2.440 199 S HA -0.144 4.325 4.470 -0.002 0.000 0.238 199 S C 1.762 176.319 174.600 -0.071 0.000 1.010 199 S CA 1.155 59.310 58.200 -0.075 0.000 0.972 199 S CB -0.151 63.012 63.200 -0.062 0.000 0.774 199 S HN 0.395 nan 8.310 nan 0.000 0.501 200 K N 0.302 120.656 120.400 -0.077 0.000 2.393 200 K HA 0.229 4.547 4.320 -0.002 0.000 0.193 200 K C -0.028 176.520 176.600 -0.087 0.000 1.026 200 K CA -0.007 56.248 56.287 -0.053 0.000 1.064 200 K CB 0.149 32.640 32.500 -0.015 0.000 0.833 200 K HN 0.333 nan 8.250 nan 0.000 0.521 201 I N 3.790 124.231 120.570 -0.215 0.000 2.587 201 I HA -0.022 4.147 4.170 -0.002 0.000 0.284 201 I C -2.121 173.920 176.117 -0.126 0.000 1.134 201 I CA -1.863 59.218 61.300 -0.364 0.000 1.410 201 I CB 0.193 37.762 38.000 -0.717 0.000 1.392 201 I HN -0.139 nan 8.210 nan 0.000 0.545 202 P HA -0.043 nan 4.420 nan 0.000 0.264 202 P C -0.704 176.632 177.300 0.060 0.000 1.179 202 P CA -0.004 63.133 63.100 0.061 0.000 0.763 202 P CB 0.279 32.058 31.700 0.132 0.000 0.806 203 E N 2.325 122.557 120.200 0.054 0.000 2.415 203 E HA -0.040 4.309 4.350 -0.002 0.000 0.262 203 E C 0.161 176.823 176.600 0.104 0.000 1.038 203 E CA -0.191 56.242 56.400 0.054 0.000 0.921 203 E CB -0.121 29.598 29.700 0.032 0.000 0.950 203 E HN 0.385 nan 8.360 nan 0.000 0.438 204 Q N -0.775 119.097 119.800 0.120 0.000 2.494 204 Q HA -0.167 4.171 4.340 -0.002 0.000 0.272 204 Q C -0.691 175.572 176.000 0.438 0.000 1.145 204 Q CA 0.342 56.262 55.803 0.194 0.000 0.943 204 Q CB -1.844 26.890 28.738 -0.005 0.000 1.338 204 Q HN 0.445 nan 8.270 nan 0.000 0.492 205 S N -0.333 115.593 115.700 0.377 0.000 2.722 205 S HA 0.649 5.117 4.470 -0.002 0.000 0.292 205 S C 0.289 175.106 174.600 0.363 0.000 1.135 205 S CA -0.762 57.702 58.200 0.439 0.000 1.003 205 S CB 2.082 65.530 63.200 0.412 0.000 1.067 205 S HN 0.184 nan 8.310 nan 0.000 0.546 206 V N 2.075 122.140 119.914 0.253 0.000 2.481 206 V HA 0.486 4.605 4.120 -0.002 0.000 0.286 206 V C -0.610 175.609 176.094 0.208 0.000 1.042 206 V CA -0.596 61.788 62.300 0.140 0.000 0.928 206 V CB 1.226 32.977 31.823 -0.120 0.000 0.986 206 V HN 0.627 nan 8.190 nan 0.000 0.462 207 L N 5.733 127.063 121.223 0.177 0.000 2.349 207 L HA 0.620 4.959 4.340 -0.002 0.000 0.278 207 L C -0.775 176.163 176.870 0.113 0.000 0.996 207 L CA -0.162 54.760 54.840 0.137 0.000 0.825 207 L CB 1.449 43.514 42.059 0.009 0.000 1.243 207 L HN 0.669 nan 8.230 nan 0.000 0.412 208 L N 5.900 127.207 121.223 0.139 0.000 2.292 208 L HA 0.625 4.964 4.340 -0.002 0.000 0.284 208 L C -1.380 175.611 176.870 0.201 0.000 1.065 208 L CA -0.121 54.784 54.840 0.107 0.000 0.806 208 L CB 0.743 42.747 42.059 -0.092 0.000 1.175 208 L HN 0.667 nan 8.230 nan 0.000 0.431 209 L N 4.770 126.030 121.223 0.061 0.000 2.410 209 L HA 0.464 4.803 4.340 -0.002 0.000 0.270 209 L C -0.560 176.474 176.870 0.275 0.000 0.983 209 L CA -0.713 54.205 54.840 0.131 0.000 0.822 209 L CB 1.747 43.633 42.059 -0.288 0.000 1.285 209 L HN 0.545 nan 8.230 nan 0.000 0.409 210 H N 1.985 121.255 119.070 0.333 0.000 2.767 210 H HA 0.155 4.710 4.556 -0.002 0.000 0.316 210 H C 0.555 176.195 175.328 0.519 0.000 1.059 210 H CA -0.049 56.228 56.048 0.382 0.000 1.461 210 H CB 1.931 31.901 29.762 0.345 0.000 1.475 210 H HN 0.873 nan 8.280 nan 0.000 0.531 211 A N 3.588 126.720 122.820 0.520 0.000 2.066 211 A HA 0.025 4.343 4.320 -0.002 0.000 0.218 211 A C 0.957 178.761 177.584 0.366 0.000 1.157 211 A CA 1.048 53.308 52.037 0.371 0.000 0.670 211 A CB -0.260 18.799 19.000 0.097 0.000 0.804 211 A HN 0.851 nan 8.150 nan 0.000 0.453 212 C N -6.255 113.309 119.300 0.440 0.000 3.045 212 C HA 0.601 5.059 4.460 -0.002 0.000 0.338 212 C C 0.390 175.621 174.990 0.403 0.000 1.267 212 C CA -0.852 58.412 59.018 0.410 0.000 1.177 212 C CB 0.645 28.560 27.740 0.292 0.000 1.380 212 C HN 2.170 nan 8.230 nan 0.000 0.469 213 A N 1.429 124.433 122.820 0.307 0.000 2.203 213 A HA -0.075 4.244 4.320 -0.002 0.000 0.279 213 A C 0.342 178.108 177.584 0.304 0.000 1.396 213 A CA 1.391 53.550 52.037 0.202 0.000 0.747 213 A CB -1.935 17.053 19.000 -0.021 0.000 1.151 213 A HN 2.340 nan 8.150 nan 0.000 0.345 214 H N 0.982 120.190 119.070 0.229 0.000 3.038 214 H HA 0.196 4.751 4.556 -0.002 0.000 0.338 214 H C 0.220 175.628 175.328 0.133 0.000 1.041 214 H CA 1.435 57.562 56.048 0.132 0.000 1.394 214 H CB 0.465 30.219 29.762 -0.013 0.000 1.357 214 H HN 0.730 nan 8.280 nan 0.000 0.600 215 N N 5.576 124.105 118.700 -0.285 0.000 2.342 215 N HA 0.188 4.926 4.740 -0.002 0.000 0.293 215 N C -2.109 173.156 175.510 -0.408 0.000 1.026 215 N CA -2.308 50.670 53.050 -0.119 0.000 0.857 215 N CB 1.971 40.518 38.487 0.100 0.000 1.256 215 N HN 0.343 nan 8.380 nan 0.000 0.484 216 P HA 0.031 nan 4.420 nan 0.000 0.245 216 P C 0.925 178.209 177.300 -0.028 0.000 1.203 216 P CA 0.695 63.709 63.100 -0.145 0.000 0.792 216 P CB 0.236 31.912 31.700 -0.041 0.000 0.997 217 T N -3.722 110.710 114.554 -0.203 0.000 2.942 217 T HA 0.137 4.486 4.350 -0.002 0.000 0.265 217 T C 1.739 176.519 174.700 0.133 0.000 1.062 217 T CA 1.463 63.349 62.100 -0.356 0.000 1.139 217 T CB -1.282 67.191 68.868 -0.658 0.000 0.883 217 T HN 0.202 nan 8.240 nan 0.000 0.468 218 G N 0.331 109.273 108.800 0.236 0.000 2.179 218 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.260 218 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.260 218 G C 0.089 175.105 174.900 0.193 0.000 0.977 218 G CA 0.065 45.297 45.100 0.220 0.000 0.641 218 G HN 0.784 nan 8.290 nan 0.000 0.533 219 V N 1.769 121.792 119.914 0.180 0.000 2.364 219 V HA 0.524 4.643 4.120 -0.002 0.000 0.272 219 V C -0.416 175.682 176.094 0.008 0.000 1.036 219 V CA -0.471 61.885 62.300 0.093 0.000 0.880 219 V CB 1.476 33.357 31.823 0.097 0.000 0.991 219 V HN 0.268 nan 8.190 nan 0.000 0.460 220 D N 5.916 126.293 120.400 -0.039 0.000 2.342 220 D HA 0.522 5.160 4.640 -0.002 0.000 0.243 220 D C -2.493 173.566 176.300 -0.401 0.000 1.019 220 D CA -1.530 52.407 54.000 -0.105 0.000 0.864 220 D CB 1.834 42.701 40.800 0.113 0.000 1.315 220 D HN 0.261 nan 8.370 nan 0.000 0.468 221 P HA 0.121 nan 4.420 nan 0.000 0.269 221 P C -0.075 176.988 177.300 -0.395 0.000 1.217 221 P CA -0.110 62.458 63.100 -0.887 0.000 0.783 221 P CB 0.756 31.513 31.700 -1.571 0.000 0.898 222 R N 2.887 123.228 120.500 -0.265 0.000 2.532 222 R HA 0.203 4.542 4.340 -0.002 0.000 0.272 222 R C -1.544 174.743 176.300 -0.022 0.000 1.032 222 R CA -1.606 54.425 56.100 -0.114 0.000 1.089 222 R CB -0.261 29.960 30.300 -0.133 0.000 1.098 222 R HN 0.343 nan 8.270 nan 0.000 0.526 223 P HA -0.246 nan 4.420 nan 0.000 0.218 223 P C 0.664 177.995 177.300 0.052 0.000 1.154 223 P CA 1.440 64.502 63.100 -0.063 0.000 0.872 223 P CB 0.283 31.664 31.700 -0.531 0.000 0.790 224 E N -0.714 119.461 120.200 -0.042 0.000 2.204 224 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 224 E C 2.046 178.649 176.600 0.005 0.000 0.989 224 E CA 0.984 57.381 56.400 -0.006 0.000 0.824 224 E CB -0.453 29.220 29.700 -0.045 0.000 0.756 224 E HN 0.495 nan 8.360 nan 0.000 0.477 225 Q N -0.808 118.899 119.800 -0.153 0.000 2.046 225 Q HA -0.139 4.199 4.340 -0.002 0.000 0.200 225 Q C 2.209 178.285 176.000 0.127 0.000 0.975 225 Q CA 1.097 56.687 55.803 -0.356 0.000 0.836 225 Q CB -0.422 27.919 28.738 -0.662 0.000 0.896 225 Q HN 0.357 nan 8.270 nan 0.000 0.428 226 W N 1.932 123.363 121.300 0.217 0.000 2.302 226 W HA -0.248 4.411 4.660 -0.002 0.000 0.320 226 W C 2.332 179.052 176.519 0.335 0.000 1.241 226 W CA 1.045 58.629 57.345 0.398 0.000 1.264 226 W CB -0.057 29.725 29.460 0.537 0.000 1.154 226 W HN 0.104 nan 8.180 nan 0.000 0.483 227 K N -0.017 120.670 120.400 0.477 0.000 2.160 227 K HA -0.221 4.098 4.320 -0.002 0.000 0.206 227 K C 1.667 178.419 176.600 0.254 0.000 1.047 227 K CA 1.710 58.175 56.287 0.296 0.000 0.930 227 K CB -0.321 32.297 32.500 0.196 0.000 0.720 227 K HN 0.347 nan 8.250 nan 0.000 0.450 228 E N 0.490 120.867 120.200 0.295 0.000 2.112 228 E HA -0.085 4.264 4.350 -0.002 0.000 0.190 228 E C 2.063 178.805 176.600 0.237 0.000 0.979 228 E CA 0.660 57.222 56.400 0.268 0.000 0.814 228 E CB -0.006 29.929 29.700 0.392 0.000 0.762 228 E HN 0.264 nan 8.360 nan 0.000 0.460 229 I N 1.481 122.258 120.570 0.345 0.000 2.179 229 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 229 I C 2.664 178.876 176.117 0.158 0.000 1.088 229 I CA 1.042 62.537 61.300 0.326 0.000 1.357 229 I CB -0.484 37.836 38.000 0.532 0.000 1.051 229 I HN 0.044 nan 8.210 nan 0.000 0.409 230 A N 0.486 123.287 122.820 -0.032 0.000 1.903 230 A HA -0.289 4.030 4.320 -0.002 0.000 0.219 230 A C 2.508 179.954 177.584 -0.229 0.000 1.191 230 A CA 2.701 54.388 52.037 -0.583 0.000 0.638 230 A CB -1.024 17.594 19.000 -0.637 0.000 0.823 230 A HN 0.431 nan 8.150 nan 0.000 0.451 231 S N -0.668 115.000 115.700 -0.053 0.000 2.353 231 S HA -0.154 4.315 4.470 -0.002 0.000 0.222 231 S C 1.934 176.521 174.600 -0.021 0.000 1.035 231 S CA 1.585 59.772 58.200 -0.021 0.000 1.025 231 S CB -0.639 62.579 63.200 0.031 0.000 0.902 231 S HN 0.400 nan 8.310 nan 0.000 0.440 232 V N 1.439 121.353 119.914 0.001 0.000 2.332 232 V HA -0.145 3.974 4.120 -0.002 0.000 0.248 232 V C 2.294 178.379 176.094 -0.015 0.000 1.055 232 V CA 1.419 63.715 62.300 -0.008 0.000 1.038 232 V CB -0.905 30.915 31.823 -0.005 0.000 0.651 232 V HN 0.320 nan 8.190 nan 0.000 0.450 233 V N -0.108 119.801 119.914 -0.009 0.000 2.295 233 V HA -0.301 3.817 4.120 -0.002 0.000 0.246 233 V C 2.468 178.556 176.094 -0.011 0.000 1.049 233 V CA 2.519 64.824 62.300 0.009 0.000 1.024 233 V CB -0.595 31.274 31.823 0.076 0.000 0.648 233 V HN 0.561 nan 8.190 nan 0.000 0.447 234 K N 0.278 120.650 120.400 -0.047 0.000 2.062 234 K HA -0.228 4.090 4.320 -0.002 0.000 0.205 234 K C 2.176 178.760 176.600 -0.026 0.000 1.051 234 K CA 1.747 58.008 56.287 -0.043 0.000 0.941 234 K CB -0.116 32.340 32.500 -0.073 0.000 0.719 234 K HN 0.379 nan 8.250 nan 0.000 0.440 235 K N 1.104 121.489 120.400 -0.026 0.000 1.977 235 K HA -0.146 4.172 4.320 -0.002 0.000 0.218 235 K C 1.471 178.063 176.600 -0.013 0.000 1.051 235 K CA 1.744 58.021 56.287 -0.018 0.000 0.953 235 K CB -0.001 32.489 32.500 -0.016 0.000 0.727 235 K HN -0.131 nan 8.250 nan 0.000 0.445 236 K N 1.195 121.587 120.400 -0.014 0.000 2.589 236 K HA -0.044 4.275 4.320 -0.002 0.000 0.192 236 K C -0.050 176.551 176.600 0.001 0.000 1.029 236 K CA 0.385 56.665 56.287 -0.012 0.000 1.031 236 K CB -0.884 31.600 32.500 -0.026 0.000 0.821 236 K HN 0.454 nan 8.250 nan 0.000 0.502 237 N N 0.772 119.475 118.700 0.005 0.000 2.708 237 N HA -0.189 4.550 4.740 -0.002 0.000 0.255 237 N C -1.183 174.361 175.510 0.056 0.000 1.046 237 N CA 0.383 53.442 53.050 0.015 0.000 0.715 237 N CB -1.289 37.195 38.487 -0.006 0.000 0.895 237 N HN 0.182 nan 8.380 nan 0.000 0.545 238 L N -0.056 121.211 121.223 0.074 0.000 2.352 238 L HA 0.569 4.908 4.340 -0.002 0.000 0.269 238 L C 0.390 177.375 176.870 0.192 0.000 1.034 238 L CA -1.029 53.892 54.840 0.135 0.000 0.806 238 L CB 0.843 42.943 42.059 0.069 0.000 1.244 238 L HN 0.142 nan 8.230 nan 0.000 0.447 239 F N 1.518 121.553 119.950 0.142 0.000 2.385 239 F HA 0.568 5.093 4.527 -0.002 0.000 0.360 239 F C 0.200 176.069 175.800 0.115 0.000 1.122 239 F CA -0.634 57.451 58.000 0.141 0.000 1.090 239 F CB 1.110 40.163 39.000 0.088 0.000 1.150 239 F HN 0.412 nan 8.300 nan 0.000 0.472 240 A N 7.257 129.832 122.820 -0.409 0.000 2.260 240 A HA 0.402 4.721 4.320 -0.002 0.000 0.312 240 A C -1.396 176.082 177.584 -0.176 0.000 1.321 240 A CA -0.378 51.540 52.037 -0.197 0.000 0.928 240 A CB -0.313 18.648 19.000 -0.066 0.000 1.158 240 A HN 0.754 nan 8.150 nan 0.000 0.542 241 F N 3.274 123.175 119.950 -0.082 0.000 2.361 241 F HA 0.612 5.138 4.527 -0.002 0.000 0.364 241 F C -0.927 174.841 175.800 -0.053 0.000 1.120 241 F CA -0.613 57.453 58.000 0.111 0.000 1.102 241 F CB 0.521 39.665 39.000 0.239 0.000 1.183 241 F HN 0.510 nan 8.300 nan 0.000 0.476 242 F N 4.184 124.112 119.950 -0.037 0.000 2.408 242 F HA 0.242 4.767 4.527 -0.002 0.000 0.344 242 F C 0.029 175.843 175.800 0.024 0.000 1.112 242 F CA -0.482 57.500 58.000 -0.030 0.000 1.096 242 F CB 0.977 39.857 39.000 -0.200 0.000 1.129 242 F HN 0.334 nan 8.300 nan 0.000 0.486 243 D N 4.773 125.340 120.400 0.277 0.000 2.381 243 D HA 0.247 4.885 4.640 -0.002 0.000 0.235 243 D C -0.999 175.366 176.300 0.108 0.000 1.068 243 D CA -0.396 53.709 54.000 0.176 0.000 0.832 243 D CB 1.265 42.154 40.800 0.149 0.000 1.101 243 D HN 0.534 nan 8.370 nan 0.000 0.515 244 M N 4.129 123.746 119.600 0.027 0.000 2.325 244 M HA 0.483 4.961 4.480 -0.002 0.000 0.305 244 M C -0.165 176.039 176.300 -0.159 0.000 1.047 244 M CA -0.521 54.763 55.300 -0.026 0.000 0.981 244 M CB 1.010 33.568 32.600 -0.071 0.000 1.307 244 M HN 0.382 nan 8.290 nan 0.000 0.418 245 A N 2.834 125.489 122.820 -0.275 0.000 2.178 245 A HA 0.116 4.434 4.320 -0.002 0.000 0.211 245 A C 0.272 177.360 177.584 -0.827 0.000 1.157 245 A CA 0.697 52.336 52.037 -0.664 0.000 0.780 245 A CB -0.149 18.247 19.000 -1.006 0.000 0.828 245 A HN 0.854 nan 8.150 nan 0.000 0.476 246 Y N -0.526 119.734 120.300 -0.066 0.000 2.719 246 Y HA 0.274 4.822 4.550 -0.002 0.000 0.251 246 Y C 0.627 176.560 175.900 0.054 0.000 1.159 246 Y CA -0.889 57.209 58.100 -0.004 0.000 1.166 246 Y CB -0.195 38.327 38.460 0.104 0.000 1.219 246 Y HN 0.375 nan 8.280 nan 0.000 0.551 247 Q N 1.144 120.983 119.800 0.066 0.000 2.264 247 Q HA 0.258 4.597 4.340 -0.002 0.000 0.296 247 Q C 1.287 177.338 176.000 0.084 0.000 1.103 247 Q CA 1.631 57.465 55.803 0.051 0.000 0.967 247 Q CB 0.116 28.835 28.738 -0.031 0.000 1.090 247 Q HN 0.782 nan 8.270 nan 0.000 0.379 248 G N 4.058 112.904 108.800 0.077 0.000 2.420 248 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.221 248 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.221 248 G C 0.317 175.253 174.900 0.061 0.000 1.117 248 G CA 0.289 45.395 45.100 0.010 0.000 0.657 248 G HN 0.727 nan 8.290 nan 0.000 0.512 249 F N 2.623 122.578 119.950 0.008 0.000 2.325 249 F HA 0.406 4.931 4.527 -0.002 0.000 0.299 249 F C 2.634 178.448 175.800 0.023 0.000 1.090 249 F CA 1.999 60.014 58.000 0.025 0.000 1.392 249 F CB -0.120 38.955 39.000 0.124 0.000 1.053 249 F HN 0.409 nan 8.300 nan 0.000 0.521 250 A N -0.260 122.719 122.820 0.264 0.000 1.855 250 A HA -0.155 4.163 4.320 -0.002 0.000 0.215 250 A C 2.208 179.800 177.584 0.014 0.000 1.191 250 A CA 2.131 54.257 52.037 0.148 0.000 0.613 250 A CB -1.073 18.044 19.000 0.194 0.000 0.829 250 A HN 0.460 nan 8.150 nan 0.000 0.442 251 S N -4.128 111.577 115.700 0.009 0.000 2.604 251 S HA 0.452 4.920 4.470 -0.002 0.000 0.235 251 S C 1.318 175.882 174.600 -0.059 0.000 1.043 251 S CA 1.071 59.258 58.200 -0.022 0.000 0.997 251 S CB 0.598 63.802 63.200 0.006 0.000 0.956 251 S HN 1.993 nan 8.310 nan 0.000 0.535 252 G N 1.122 109.877 108.800 -0.076 0.000 2.213 252 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.236 252 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.236 252 G C -0.320 174.521 174.900 -0.099 0.000 0.991 252 G CA 0.165 45.200 45.100 -0.109 0.000 0.629 252 G HN 0.615 nan 8.290 nan 0.000 0.517 253 D N 0.619 120.981 120.400 -0.063 0.000 2.461 253 D HA 0.548 5.186 4.640 -0.002 0.000 0.240 253 D C 1.606 177.885 176.300 -0.034 0.000 1.094 253 D CA 0.446 54.413 54.000 -0.054 0.000 0.868 253 D CB 0.510 41.288 40.800 -0.036 0.000 1.062 253 D HN 0.216 nan 8.370 nan 0.000 0.530 254 G N 3.121 111.885 108.800 -0.060 0.000 2.513 254 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.219 254 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.219 254 G C 1.121 176.016 174.900 -0.009 0.000 1.160 254 G CA 0.675 45.752 45.100 -0.038 0.000 0.767 254 G HN 0.502 nan 8.290 nan 0.000 0.571 255 D N 0.404 120.803 120.400 -0.002 0.000 2.144 255 D HA -0.099 4.539 4.640 -0.002 0.000 0.199 255 D C 2.319 178.669 176.300 0.084 0.000 0.984 255 D CA 1.433 55.451 54.000 0.030 0.000 0.834 255 D CB -0.093 40.727 40.800 0.034 0.000 0.955 255 D HN 0.503 nan 8.370 nan 0.000 0.465 256 K N 0.945 121.383 120.400 0.063 0.000 2.062 256 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 256 K C 1.460 178.132 176.600 0.121 0.000 1.051 256 K CA 1.277 57.614 56.287 0.083 0.000 0.941 256 K CB 0.162 32.673 32.500 0.019 0.000 0.719 256 K HN -0.204 nan 8.250 nan 0.000 0.440 257 D N 0.559 121.007 120.400 0.080 0.000 2.144 257 D HA -0.083 4.555 4.640 -0.002 0.000 0.200 257 D C 1.426 177.757 176.300 0.051 0.000 0.978 257 D CA 1.424 55.478 54.000 0.090 0.000 0.833 257 D CB -0.079 40.769 40.800 0.079 0.000 0.961 257 D HN 0.411 nan 8.370 nan 0.000 0.470 258 A N -0.699 122.125 122.820 0.007 0.000 2.278 258 A HA 0.033 4.352 4.320 -0.002 0.000 0.212 258 A C 1.723 179.228 177.584 -0.132 0.000 1.213 258 A CA -0.226 51.751 52.037 -0.100 0.000 0.840 258 A CB -0.864 18.065 19.000 -0.119 0.000 0.866 258 A HN 0.294 nan 8.150 nan 0.000 0.489 259 W N 0.784 121.982 121.300 -0.170 0.000 2.355 259 W HA -0.199 4.460 4.660 -0.002 0.000 0.309 259 W C 2.273 178.656 176.519 -0.226 0.000 1.206 259 W CA 2.400 59.655 57.345 -0.150 0.000 1.284 259 W CB -0.149 29.265 29.460 -0.077 0.000 1.145 259 W HN 0.356 nan 8.180 nan 0.000 0.502 260 A N -0.146 122.505 122.820 -0.281 0.000 1.883 260 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 260 A C 2.011 179.112 177.584 -0.805 0.000 1.186 260 A CA 2.687 54.281 52.037 -0.737 0.000 0.624 260 A CB -1.345 16.633 19.000 -1.704 0.000 0.822 260 A HN 0.197 nan 8.150 nan 0.000 0.444 261 V N 0.052 119.331 119.914 -1.057 0.000 2.255 261 V HA -0.335 3.784 4.120 -0.002 0.000 0.247 261 V C 2.636 178.316 176.094 -0.690 0.000 1.051 261 V CA 2.467 63.997 62.300 -1.283 0.000 1.018 261 V CB -0.940 30.218 31.823 -1.107 0.000 0.641 261 V HN 0.554 nan 8.190 nan 0.000 0.445 262 R N -0.810 119.358 120.500 -0.552 0.000 2.105 262 R HA -0.214 4.124 4.340 -0.002 0.000 0.239 262 R C 2.349 178.386 176.300 -0.438 0.000 1.135 262 R CA 1.950 57.789 56.100 -0.435 0.000 0.967 262 R CB -0.573 29.497 30.300 -0.383 0.000 0.861 262 R HN 0.686 nan 8.270 nan 0.000 0.442 263 H N -0.036 118.618 119.070 -0.692 0.000 2.353 263 H HA -0.107 4.447 4.556 -0.002 0.000 0.300 263 H C 1.529 176.710 175.328 -0.246 0.000 1.090 263 H CA 1.701 57.363 56.048 -0.643 0.000 1.327 263 H CB -0.097 28.962 29.762 -1.171 0.000 1.383 263 H HN 0.048 nan 8.280 nan 0.000 0.508 264 F N 0.197 119.905 119.950 -0.404 0.000 2.161 264 F HA -0.159 4.367 4.527 -0.002 0.000 0.300 264 F C 2.459 178.095 175.800 -0.274 0.000 1.089 264 F CA 1.243 59.096 58.000 -0.244 0.000 1.282 264 F CB -0.649 38.337 39.000 -0.023 0.000 1.010 264 F HN 0.227 nan 8.300 nan 0.000 0.485 265 I N -0.306 120.191 120.570 -0.121 0.000 2.202 265 I HA -0.260 3.909 4.170 -0.002 0.000 0.242 265 I C 2.591 178.596 176.117 -0.187 0.000 1.091 265 I CA 1.587 62.795 61.300 -0.153 0.000 1.368 265 I CB -0.510 37.376 38.000 -0.190 0.000 1.058 265 I HN 0.154 nan 8.210 nan 0.000 0.410 266 E N 0.756 120.802 120.200 -0.257 0.000 2.153 266 E HA -0.259 4.089 4.350 -0.002 0.000 0.194 266 E C 1.859 178.300 176.600 -0.266 0.000 0.988 266 E CA 1.041 57.293 56.400 -0.246 0.000 0.811 266 E CB 0.053 29.597 29.700 -0.261 0.000 0.746 266 E HN 0.428 nan 8.360 nan 0.000 0.466 267 Q N -0.478 119.095 119.800 -0.379 0.000 2.541 267 Q HA -0.033 4.306 4.340 -0.002 0.000 0.215 267 Q C 1.187 177.078 176.000 -0.181 0.000 0.977 267 Q CA 1.057 56.673 55.803 -0.311 0.000 0.934 267 Q CB 0.165 28.657 28.738 -0.411 0.000 0.988 267 Q HN 0.540 nan 8.270 nan 0.000 0.521 268 G N 0.760 109.472 108.800 -0.147 0.000 2.132 268 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.234 268 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.234 268 G C 0.038 174.897 174.900 -0.069 0.000 0.989 268 G CA -0.026 45.020 45.100 -0.091 0.000 0.676 268 G HN 0.328 nan 8.290 nan 0.000 0.522 269 I N 0.839 121.367 120.570 -0.070 0.000 2.342 269 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 269 I C -0.154 175.940 176.117 -0.038 0.000 1.010 269 I CA -0.905 60.377 61.300 -0.030 0.000 1.308 269 I CB 1.104 39.126 38.000 0.037 0.000 1.400 269 I HN -0.090 nan 8.210 nan 0.000 0.488 270 N N 6.711 125.382 118.700 -0.048 0.000 2.807 270 N HA 0.150 4.889 4.740 -0.002 0.000 0.259 270 N C -0.198 175.220 175.510 -0.153 0.000 1.149 270 N CA -0.203 52.820 53.050 -0.045 0.000 1.042 270 N CB 0.544 39.055 38.487 0.041 0.000 1.367 270 N HN 0.448 nan 8.380 nan 0.000 0.516 271 V N -0.349 119.471 119.914 -0.157 0.000 3.185 271 V HA 0.426 4.545 4.120 -0.002 0.000 0.305 271 V C 0.927 176.924 176.094 -0.162 0.000 1.090 271 V CA -1.048 61.120 62.300 -0.220 0.000 1.107 271 V CB 0.613 32.412 31.823 -0.040 0.000 1.061 271 V HN 0.582 nan 8.190 nan 0.000 0.480 272 C N 3.631 122.847 119.300 -0.140 0.000 2.595 272 C HA 0.957 5.415 4.460 -0.002 0.000 0.338 272 C C -0.641 174.158 174.990 -0.319 0.000 1.219 272 C CA -0.822 58.064 59.018 -0.219 0.000 1.811 272 C CB 0.793 28.503 27.740 -0.049 0.000 2.313 272 C HN 1.351 nan 8.230 nan 0.000 0.499 273 L N 1.659 122.613 121.223 -0.449 0.000 2.526 273 L HA 0.664 5.002 4.340 -0.002 0.000 0.263 273 L C -1.038 175.742 176.870 -0.151 0.000 0.943 273 L CA -0.048 54.634 54.840 -0.263 0.000 0.859 273 L CB 1.387 43.294 42.059 -0.253 0.000 1.313 273 L HN 1.055 nan 8.230 nan 0.000 0.406 274 C N 3.714 123.017 119.300 0.005 0.000 2.281 274 C HA 0.699 5.158 4.460 -0.002 0.000 0.325 274 C C -0.051 174.952 174.990 0.023 0.000 1.282 274 C CA -0.588 58.508 59.018 0.129 0.000 1.640 274 C CB 0.692 28.564 27.740 0.219 0.000 2.288 274 C HN 0.779 nan 8.230 nan 0.000 0.507 275 Q N 1.299 121.107 119.800 0.013 0.000 2.266 275 Q HA 0.650 4.989 4.340 -0.002 0.000 0.261 275 Q C -0.377 175.593 176.000 -0.051 0.000 0.985 275 Q CA -0.147 55.609 55.803 -0.078 0.000 0.873 275 Q CB 2.096 30.775 28.738 -0.097 0.000 1.306 275 Q HN 0.745 nan 8.270 nan 0.000 0.447 276 S N 0.681 116.260 115.700 -0.202 0.000 2.526 276 S HA 0.453 4.922 4.470 -0.002 0.000 0.293 276 S C -1.108 173.299 174.600 -0.322 0.000 1.092 276 S CA -0.416 57.680 58.200 -0.174 0.000 0.980 276 S CB 0.564 63.598 63.200 -0.277 0.000 1.048 276 S HN 0.621 nan 8.310 nan 0.000 0.483 277 Y N 2.675 122.901 120.300 -0.123 0.000 2.607 277 Y HA 0.391 4.939 4.550 -0.002 0.000 0.266 277 Y C 1.854 177.597 175.900 -0.262 0.000 1.178 277 Y CA 0.137 58.153 58.100 -0.140 0.000 1.226 277 Y CB -0.195 38.207 38.460 -0.097 0.000 1.144 277 Y HN 0.801 nan 8.280 nan 0.000 0.528 278 A N 0.411 123.080 122.820 -0.252 0.000 1.902 278 A HA -0.133 4.186 4.320 -0.002 0.000 0.217 278 A C 2.187 179.174 177.584 -0.996 0.000 1.181 278 A CA 1.575 53.293 52.037 -0.531 0.000 0.623 278 A CB -0.035 18.732 19.000 -0.388 0.000 0.818 278 A HN 0.159 nan 8.150 nan 0.000 0.443 279 K N -0.050 119.940 120.400 -0.684 0.000 2.108 279 K HA -0.045 4.274 4.320 -0.002 0.000 0.204 279 K C 1.531 177.976 176.600 -0.259 0.000 1.036 279 K CA 1.164 57.063 56.287 -0.648 0.000 0.965 279 K CB -0.801 31.198 32.500 -0.835 0.000 0.804 279 K HN 0.618 nan 8.250 nan 0.000 0.454 280 N N 1.040 119.675 118.700 -0.108 0.000 2.520 280 N HA -0.101 4.638 4.740 -0.002 0.000 0.185 280 N C 1.258 177.037 175.510 0.448 0.000 1.068 280 N CA 1.107 54.310 53.050 0.256 0.000 0.911 280 N CB -0.123 38.518 38.487 0.258 0.000 0.961 280 N HN 0.200 nan 8.380 nan 0.000 0.446 281 M N -1.741 117.981 119.600 0.204 0.000 2.300 281 M HA 0.291 4.770 4.480 -0.002 0.000 0.313 281 M C 0.669 176.986 176.300 0.029 0.000 0.988 281 M CA 0.310 55.705 55.300 0.159 0.000 1.012 281 M CB 0.921 33.502 32.600 -0.032 0.000 1.586 281 M HN 0.250 nan 8.290 nan 0.000 0.562 282 G N 1.629 110.387 108.800 -0.069 0.000 2.153 282 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.252 282 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.252 282 G C 0.414 175.286 174.900 -0.047 0.000 0.994 282 G CA 0.036 45.126 45.100 -0.017 0.000 0.698 282 G HN 0.484 nan 8.290 nan 0.000 0.521 283 L N -0.475 120.623 121.223 -0.209 0.000 2.629 283 L HA 0.220 4.558 4.340 -0.002 0.000 0.230 283 L C 2.341 179.181 176.870 -0.051 0.000 1.151 283 L CA -0.464 54.321 54.840 -0.092 0.000 0.924 283 L CB -0.479 41.516 42.059 -0.105 0.000 1.137 283 L HN 0.334 nan 8.230 nan 0.000 0.457 284 Y N 1.046 121.351 120.300 0.008 0.000 1.924 284 Y HA -0.428 4.121 4.550 -0.002 0.000 0.194 284 Y C 2.439 178.337 175.900 -0.003 0.000 1.165 284 Y CA 1.963 60.067 58.100 0.008 0.000 0.921 284 Y CB -1.510 36.968 38.460 0.030 0.000 0.739 284 Y HN 0.263 nan 8.280 nan 0.000 0.568 285 G N -0.894 108.023 108.800 0.195 0.000 2.776 285 G HA2 -0.075 3.883 3.960 -0.002 0.000 0.209 285 G HA3 -0.075 3.883 3.960 -0.002 0.000 0.209 285 G C 1.201 176.118 174.900 0.028 0.000 1.145 285 G CA 0.634 45.788 45.100 0.092 0.000 0.791 285 G HN 0.426 nan 8.290 nan 0.000 0.530 286 E N 0.587 120.789 120.200 0.004 0.000 2.442 286 E HA 0.008 4.357 4.350 -0.002 0.000 0.195 286 E C 0.314 176.867 176.600 -0.078 0.000 1.030 286 E CA -0.084 56.286 56.400 -0.050 0.000 0.869 286 E CB 0.204 29.857 29.700 -0.078 0.000 0.857 286 E HN 0.201 nan 8.360 nan 0.000 0.505 287 R N -0.017 120.448 120.500 -0.058 0.000 2.873 287 R HA -0.115 4.223 4.340 -0.002 0.000 0.281 287 R C -0.866 175.371 176.300 -0.105 0.000 0.933 287 R CA 0.194 56.254 56.100 -0.067 0.000 0.712 287 R CB -2.962 27.292 30.300 -0.076 0.000 1.780 287 R HN -0.062 nan 8.270 nan 0.000 0.488 288 V N 0.838 120.698 119.914 -0.089 0.000 2.350 288 V HA 0.857 4.975 4.120 -0.002 0.000 0.285 288 V C 1.027 177.180 176.094 0.099 0.000 1.014 288 V CA 0.057 62.274 62.300 -0.139 0.000 0.831 288 V CB 2.078 33.745 31.823 -0.261 0.000 1.000 288 V HN 0.740 nan 8.190 nan 0.000 0.433 289 G N 2.957 111.856 108.800 0.165 0.000 2.682 289 G HA2 0.897 4.855 3.960 -0.002 0.000 0.290 289 G HA3 0.897 4.855 3.960 -0.002 0.000 0.290 289 G C -1.453 173.699 174.900 0.420 0.000 1.425 289 G CA -0.210 45.082 45.100 0.320 0.000 0.807 289 G HN 1.099 nan 8.290 nan 0.000 0.482 290 A N -0.658 122.369 122.820 0.346 0.000 2.520 290 A HA 0.735 5.053 4.320 -0.002 0.000 0.298 290 A C -1.990 175.735 177.584 0.235 0.000 1.051 290 A CA -0.569 51.636 52.037 0.280 0.000 0.690 290 A CB 1.744 20.833 19.000 0.150 0.000 1.281 290 A HN 1.454 nan 8.150 nan 0.000 0.402 291 F N 1.672 121.660 119.950 0.062 0.000 2.458 291 F HA 0.739 5.265 4.527 -0.002 0.000 0.336 291 F C -0.094 175.697 175.800 -0.015 0.000 1.114 291 F CA -0.023 57.982 58.000 0.008 0.000 0.987 291 F CB 2.038 41.052 39.000 0.023 0.000 1.130 291 F HN 0.485 nan 8.300 nan 0.000 0.458 292 T N 5.408 119.500 114.554 -0.771 0.000 2.863 292 T HA 0.637 4.986 4.350 -0.002 0.000 0.285 292 T C -1.237 173.010 174.700 -0.756 0.000 1.009 292 T CA -0.622 61.145 62.100 -0.556 0.000 0.989 292 T CB 1.777 70.485 68.868 -0.266 0.000 1.004 292 T HN 0.356 nan 8.240 nan 0.000 0.455 293 V N 3.142 122.796 119.914 -0.432 0.000 2.443 293 V HA 0.381 4.500 4.120 -0.002 0.000 0.293 293 V C -0.111 175.940 176.094 -0.073 0.000 1.021 293 V CA -0.866 61.269 62.300 -0.274 0.000 0.848 293 V CB 1.692 33.368 31.823 -0.245 0.000 0.998 293 V HN 0.739 nan 8.190 nan 0.000 0.424 294 V N 4.138 124.028 119.914 -0.039 0.000 2.498 294 V HA 0.372 4.490 4.120 -0.002 0.000 0.279 294 V C 0.247 176.371 176.094 0.051 0.000 1.048 294 V CA -0.028 62.281 62.300 0.016 0.000 0.967 294 V CB 1.089 32.888 31.823 -0.040 0.000 0.988 294 V HN 1.027 nan 8.190 nan 0.000 0.473 295 C N 3.515 122.851 119.300 0.061 0.000 2.913 295 C HA 0.408 4.867 4.460 -0.002 0.000 0.322 295 C C 1.721 176.744 174.990 0.055 0.000 1.292 295 C CA -0.945 58.115 59.018 0.069 0.000 1.649 295 C CB 1.945 29.714 27.740 0.048 0.000 2.139 295 C HN 1.010 nan 8.230 nan 0.000 0.475 296 K N 0.625 121.060 120.400 0.058 0.000 2.097 296 K HA -0.079 4.239 4.320 -0.002 0.000 0.205 296 K C 0.086 176.704 176.600 0.030 0.000 1.050 296 K CA 2.093 58.406 56.287 0.042 0.000 0.938 296 K CB 0.085 32.614 32.500 0.048 0.000 0.718 296 K HN 0.906 nan 8.250 nan 0.000 0.442 297 D N -3.336 117.079 120.400 0.026 0.000 2.643 297 D HA 0.278 4.916 4.640 -0.002 0.000 0.283 297 D C 0.183 176.483 176.300 -0.001 0.000 1.242 297 D CA -0.228 53.780 54.000 0.014 0.000 0.863 297 D CB 0.629 41.435 40.800 0.011 0.000 1.382 297 D HN -0.084 nan 8.370 nan 0.000 0.444 298 A N -0.224 122.589 122.820 -0.013 0.000 1.902 298 A HA -0.181 4.137 4.320 -0.002 0.000 0.217 298 A C 1.786 179.342 177.584 -0.046 0.000 1.181 298 A CA 1.415 53.426 52.037 -0.043 0.000 0.623 298 A CB -0.776 18.198 19.000 -0.042 0.000 0.818 298 A HN 0.548 nan 8.150 nan 0.000 0.443 299 E N -0.403 119.782 120.200 -0.026 0.000 2.153 299 E HA -0.196 4.152 4.350 -0.002 0.000 0.194 299 E C 1.934 178.522 176.600 -0.020 0.000 0.988 299 E CA 1.358 57.745 56.400 -0.023 0.000 0.811 299 E CB -0.200 29.493 29.700 -0.011 0.000 0.746 299 E HN 0.865 nan 8.360 nan 0.000 0.466 300 E N 0.113 120.307 120.200 -0.009 0.000 2.072 300 E HA -0.094 4.255 4.350 -0.002 0.000 0.190 300 E C 1.980 178.570 176.600 -0.016 0.000 0.982 300 E CA 0.865 57.267 56.400 0.003 0.000 0.803 300 E CB -0.022 29.695 29.700 0.029 0.000 0.755 300 E HN 0.155 nan 8.360 nan 0.000 0.453 301 A N 1.384 124.179 122.820 -0.041 0.000 1.940 301 A HA -0.239 4.080 4.320 -0.002 0.000 0.219 301 A C 2.040 179.564 177.584 -0.100 0.000 1.176 301 A CA 1.826 53.811 52.037 -0.087 0.000 0.631 301 A CB -0.405 18.509 19.000 -0.143 0.000 0.814 301 A HN 0.174 nan 8.150 nan 0.000 0.446 302 K N -0.743 119.607 120.400 -0.084 0.000 2.057 302 K HA -0.104 4.214 4.320 -0.002 0.000 0.207 302 K C 2.351 178.919 176.600 -0.054 0.000 1.049 302 K CA 1.391 57.634 56.287 -0.074 0.000 0.931 302 K CB -0.196 32.267 32.500 -0.062 0.000 0.714 302 K HN 0.400 nan 8.250 nan 0.000 0.440 303 R N 0.469 120.943 120.500 -0.042 0.000 2.083 303 R HA -0.121 4.218 4.340 -0.002 0.000 0.237 303 R C 2.325 178.593 176.300 -0.054 0.000 1.137 303 R CA 1.423 57.498 56.100 -0.041 0.000 0.951 303 R CB -0.555 29.726 30.300 -0.032 0.000 0.851 303 R HN 0.022 nan 8.270 nan 0.000 0.434 304 V N 1.226 121.114 119.914 -0.043 0.000 2.358 304 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 304 V C 2.388 178.443 176.094 -0.065 0.000 1.047 304 V CA 1.817 64.096 62.300 -0.035 0.000 1.035 304 V CB -0.508 31.281 31.823 -0.057 0.000 0.658 304 V HN 0.407 nan 8.190 nan 0.000 0.452 305 E N 0.779 120.931 120.200 -0.078 0.000 2.038 305 E HA -0.275 4.074 4.350 -0.002 0.000 0.195 305 E C 2.415 179.000 176.600 -0.024 0.000 1.000 305 E CA 1.972 58.330 56.400 -0.069 0.000 0.803 305 E CB -0.195 29.451 29.700 -0.090 0.000 0.750 305 E HN 0.706 nan 8.360 nan 0.000 0.448 306 S N 0.176 115.864 115.700 -0.021 0.000 2.400 306 S HA -0.203 4.266 4.470 -0.002 0.000 0.232 306 S C 1.890 176.514 174.600 0.040 0.000 1.025 306 S CA 1.175 59.376 58.200 0.001 0.000 0.993 306 S CB -0.217 62.980 63.200 -0.005 0.000 0.808 306 S HN 0.271 nan 8.310 nan 0.000 0.478 307 Q N 0.869 120.702 119.800 0.055 0.000 2.245 307 Q HA 0.236 4.574 4.340 -0.002 0.000 0.201 307 Q C 2.360 178.522 176.000 0.269 0.000 0.955 307 Q CA 0.672 56.574 55.803 0.164 0.000 0.870 307 Q CB -0.473 28.281 28.738 0.028 0.000 0.945 307 Q HN 0.583 nan 8.270 nan 0.000 0.461 308 L N 0.511 121.847 121.223 0.188 0.000 2.083 308 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 308 L C 2.331 179.259 176.870 0.097 0.000 1.083 308 L CA 1.257 56.192 54.840 0.158 0.000 0.752 308 L CB -0.308 41.786 42.059 0.059 0.000 0.899 308 L HN 0.127 nan 8.230 nan 0.000 0.433 309 K N 0.260 120.694 120.400 0.056 0.000 2.057 309 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 309 K C 2.017 178.621 176.600 0.007 0.000 1.049 309 K CA 1.254 57.548 56.287 0.012 0.000 0.931 309 K CB -0.132 32.368 32.500 0.001 0.000 0.714 309 K HN 0.215 nan 8.250 nan 0.000 0.440 310 I N 0.797 121.397 120.570 0.051 0.000 2.454 310 I HA -0.264 3.905 4.170 -0.002 0.000 0.254 310 I C 1.888 178.033 176.117 0.047 0.000 1.156 310 I CA 1.089 62.420 61.300 0.052 0.000 1.433 310 I CB -0.090 37.967 38.000 0.094 0.000 1.082 310 I HN 0.134 nan 8.210 nan 0.000 0.432 311 L N -0.157 121.116 121.223 0.083 0.000 2.162 311 L HA -0.066 4.273 4.340 -0.002 0.000 0.205 311 L C 2.394 179.241 176.870 -0.038 0.000 1.086 311 L CA 0.904 55.778 54.840 0.057 0.000 0.778 311 L CB -0.196 41.948 42.059 0.142 0.000 0.928 311 L HN 0.122 nan 8.230 nan 0.000 0.446 312 I N -0.702 119.821 120.570 -0.079 0.000 2.226 312 I HA -0.273 3.895 4.170 -0.002 0.000 0.245 312 I C 2.822 178.706 176.117 -0.389 0.000 1.100 312 I CA 1.042 62.183 61.300 -0.265 0.000 1.374 312 I CB -0.295 37.573 38.000 -0.221 0.000 1.057 312 I HN 0.193 nan 8.210 nan 0.000 0.413 313 R N 0.649 121.009 120.500 -0.234 0.000 2.096 313 R HA -0.178 4.161 4.340 -0.002 0.000 0.240 313 R C -0.647 175.543 176.300 -0.185 0.000 1.139 313 R CA 1.825 57.800 56.100 -0.210 0.000 0.952 313 R CB -1.415 28.809 30.300 -0.127 0.000 0.854 313 R HN 0.308 nan 8.270 nan 0.000 0.436 314 P HA 0.039 nan 4.420 nan 0.000 0.249 314 P C 0.796 178.045 177.300 -0.085 0.000 1.229 314 P CA 0.649 63.695 63.100 -0.091 0.000 0.788 314 P CB 0.131 31.797 31.700 -0.057 0.000 1.072 315 L N -1.583 119.548 121.223 -0.152 0.000 2.189 315 L HA 0.041 4.379 4.340 -0.002 0.000 0.199 315 L C 1.264 178.163 176.870 0.049 0.000 1.074 315 L CA 1.159 55.968 54.840 -0.052 0.000 0.783 315 L CB -0.175 41.876 42.059 -0.014 0.000 0.955 315 L HN 0.066 nan 8.230 nan 0.000 0.460 316 Y N -5.677 114.615 120.300 -0.012 0.000 3.022 316 Y HA 0.416 4.965 4.550 -0.002 0.000 0.275 316 Y C 1.007 176.893 175.900 -0.023 0.000 1.071 316 Y CA -0.046 58.047 58.100 -0.012 0.000 1.276 316 Y CB -0.263 38.195 38.460 -0.004 0.000 1.325 316 Y HN -0.043 nan 8.280 nan 0.000 0.594 317 S N 0.787 116.335 115.700 -0.255 0.000 1.694 317 S HA -0.350 4.119 4.470 -0.002 0.000 0.236 317 S C -0.043 174.455 174.600 -0.171 0.000 0.821 317 S CA 2.264 60.342 58.200 -0.204 0.000 1.530 317 S CB -1.427 61.680 63.200 -0.155 0.000 1.703 317 S HN 0.976 nan 8.310 nan 0.000 0.517 318 N N 1.096 119.819 118.700 0.039 0.000 2.504 318 N HA 0.645 5.384 4.740 -0.002 0.000 0.268 318 N C -3.506 172.194 175.510 0.317 0.000 1.184 318 N CA -1.550 51.577 53.050 0.129 0.000 0.875 318 N CB 1.390 39.895 38.487 0.030 0.000 1.630 318 N HN 0.241 nan 8.380 nan 0.000 0.486 319 P HA 0.444 nan 4.420 nan 0.000 0.278 319 P C -2.688 174.640 177.300 0.047 0.000 1.258 319 P CA -1.312 61.880 63.100 0.155 0.000 0.811 319 P CB 0.174 31.948 31.700 0.122 0.000 1.063 320 P HA 0.198 nan 4.420 nan 0.000 0.275 320 P C 0.923 178.170 177.300 -0.088 0.000 1.228 320 P CA -0.197 62.874 63.100 -0.049 0.000 0.786 320 P CB 1.072 32.726 31.700 -0.077 0.000 0.927 321 L N 1.806 122.986 121.223 -0.071 0.000 2.072 321 L HA -0.159 4.179 4.340 -0.002 0.000 0.205 321 L C 2.429 179.220 176.870 -0.132 0.000 1.079 321 L CA 1.461 56.246 54.840 -0.091 0.000 0.752 321 L CB -0.643 41.380 42.059 -0.061 0.000 0.906 321 L HN 0.418 nan 8.230 nan 0.000 0.436 322 N N -0.049 118.580 118.700 -0.118 0.000 2.039 322 N HA -0.161 4.578 4.740 -0.002 0.000 0.193 322 N C 1.794 177.205 175.510 -0.165 0.000 1.044 322 N CA 1.739 54.718 53.050 -0.119 0.000 0.847 322 N CB -0.322 38.111 38.487 -0.090 0.000 1.030 322 N HN 0.225 nan 8.380 nan 0.000 0.422 323 G N -0.194 108.487 108.800 -0.199 0.000 2.480 323 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.216 323 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.216 323 G C 1.569 176.233 174.900 -0.393 0.000 1.200 323 G CA 1.152 46.096 45.100 -0.260 0.000 0.782 323 G HN 0.502 nan 8.290 nan 0.000 0.554 324 A N 0.425 122.926 122.820 -0.531 0.000 1.986 324 A HA -0.100 4.218 4.320 -0.002 0.000 0.220 324 A C 2.437 179.783 177.584 -0.398 0.000 1.171 324 A CA 1.914 53.488 52.037 -0.772 0.000 0.640 324 A CB -0.385 18.152 19.000 -0.773 0.000 0.811 324 A HN 0.405 nan 8.150 nan 0.000 0.451 325 R N -0.832 119.516 120.500 -0.254 0.000 2.073 325 R HA 0.051 4.389 4.340 -0.002 0.000 0.229 325 R C 2.029 178.240 176.300 -0.150 0.000 1.120 325 R CA 1.337 57.344 56.100 -0.154 0.000 0.967 325 R CB -0.407 29.825 30.300 -0.114 0.000 0.862 325 R HN 0.581 nan 8.270 nan 0.000 0.436 326 I N 0.669 121.134 120.570 -0.176 0.000 2.091 326 I HA -0.334 3.835 4.170 -0.002 0.000 0.239 326 I C 2.595 178.586 176.117 -0.210 0.000 1.061 326 I CA 1.626 62.824 61.300 -0.171 0.000 1.317 326 I CB -0.460 37.437 38.000 -0.171 0.000 1.031 326 I HN 0.216 nan 8.210 nan 0.000 0.401 327 A N 0.506 123.155 122.820 -0.285 0.000 1.933 327 A HA -0.160 4.158 4.320 -0.002 0.000 0.218 327 A C 2.512 179.994 177.584 -0.169 0.000 1.175 327 A CA 1.912 53.755 52.037 -0.324 0.000 0.628 327 A CB -0.873 17.829 19.000 -0.497 0.000 0.814 327 A HN 0.472 nan 8.150 nan 0.000 0.444 328 A N -1.003 121.779 122.820 -0.063 0.000 1.902 328 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 328 A C 2.307 179.863 177.584 -0.047 0.000 1.181 328 A CA 2.253 54.292 52.037 0.004 0.000 0.623 328 A CB -1.260 17.766 19.000 0.044 0.000 0.818 328 A HN 0.426 nan 8.150 nan 0.000 0.443 329 T N 0.431 114.943 114.554 -0.070 0.000 2.746 329 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 329 T C 1.811 176.476 174.700 -0.059 0.000 1.039 329 T CA 1.519 63.585 62.100 -0.057 0.000 1.142 329 T CB -0.399 68.432 68.868 -0.061 0.000 0.866 329 T HN 0.417 nan 8.240 nan 0.000 0.444 330 I N 0.614 121.121 120.570 -0.105 0.000 2.142 330 I HA -0.130 4.038 4.170 -0.002 0.000 0.240 330 I C 2.276 178.361 176.117 -0.055 0.000 1.078 330 I CA 1.347 62.585 61.300 -0.103 0.000 1.343 330 I CB -0.405 37.443 38.000 -0.254 0.000 1.046 330 I HN 0.189 nan 8.210 nan 0.000 0.405 331 L N 0.283 121.447 121.223 -0.098 0.000 2.131 331 L HA -0.168 4.170 4.340 -0.002 0.000 0.210 331 L C 2.350 179.226 176.870 0.010 0.000 1.092 331 L CA 1.745 56.567 54.840 -0.029 0.000 0.759 331 L CB -0.718 41.304 42.059 -0.061 0.000 0.903 331 L HN 0.429 nan 8.230 nan 0.000 0.435 332 T N -5.194 109.357 114.554 -0.005 0.000 3.122 332 T HA 0.070 4.419 4.350 -0.002 0.000 0.250 332 T C 0.667 175.374 174.700 0.011 0.000 1.067 332 T CA -0.088 62.014 62.100 0.004 0.000 0.966 332 T CB 0.134 69.000 68.868 -0.003 0.000 1.002 332 T HN 0.093 nan 8.240 nan 0.000 0.542 333 S N 1.733 117.444 115.700 0.019 0.000 2.594 333 S HA 0.479 4.947 4.470 -0.002 0.000 0.322 333 S C -2.020 172.606 174.600 0.043 0.000 1.085 333 S CA -1.552 56.663 58.200 0.025 0.000 1.116 333 S CB 1.516 64.728 63.200 0.019 0.000 0.979 333 S HN -0.057 nan 8.310 nan 0.000 0.465 334 P HA -0.134 nan 4.420 nan 0.000 0.216 334 P C 0.707 178.038 177.300 0.053 0.000 1.154 334 P CA 1.263 64.390 63.100 0.044 0.000 0.865 334 P CB 0.154 31.872 31.700 0.030 0.000 0.789 335 D N -0.844 119.582 120.400 0.045 0.000 2.077 335 D HA -0.122 4.517 4.640 -0.002 0.000 0.193 335 D C 2.085 178.426 176.300 0.068 0.000 0.989 335 D CA 1.043 55.071 54.000 0.047 0.000 0.831 335 D CB -1.059 39.762 40.800 0.035 0.000 0.979 335 D HN 0.082 nan 8.370 nan 0.000 0.449 336 L N 0.440 121.705 121.223 0.070 0.000 2.081 336 L HA -0.193 4.145 4.340 -0.002 0.000 0.212 336 L C 2.620 179.591 176.870 0.168 0.000 1.080 336 L CA 1.050 55.948 54.840 0.096 0.000 0.754 336 L CB -0.188 41.907 42.059 0.062 0.000 0.893 336 L HN 0.035 nan 8.230 nan 0.000 0.433 337 R N 0.240 120.839 120.500 0.166 0.000 2.081 337 R HA -0.216 4.123 4.340 -0.002 0.000 0.235 337 R C 2.402 178.859 176.300 0.263 0.000 1.131 337 R CA 1.609 57.873 56.100 0.274 0.000 0.960 337 R CB -0.110 30.309 30.300 0.200 0.000 0.856 337 R HN 0.211 nan 8.270 nan 0.000 0.436 338 K N 0.503 120.986 120.400 0.138 0.000 2.026 338 K HA -0.233 4.086 4.320 -0.002 0.000 0.208 338 K C 2.129 178.763 176.600 0.057 0.000 1.048 338 K CA 1.830 58.158 56.287 0.069 0.000 0.929 338 K CB -0.099 32.429 32.500 0.047 0.000 0.713 338 K HN 0.295 nan 8.250 nan 0.000 0.439 339 Q N -0.451 119.405 119.800 0.094 0.000 2.124 339 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 339 Q C 1.921 177.994 176.000 0.122 0.000 0.977 339 Q CA 1.765 57.623 55.803 0.090 0.000 0.850 339 Q CB -0.303 28.493 28.738 0.097 0.000 0.901 339 Q HN 0.505 nan 8.270 nan 0.000 0.429 340 W N 0.934 122.248 121.300 0.024 0.000 2.381 340 W HA -0.114 4.545 4.660 -0.002 0.000 0.301 340 W C 1.398 177.936 176.519 0.033 0.000 1.205 340 W CA 1.057 58.419 57.345 0.029 0.000 1.285 340 W CB -0.445 29.034 29.460 0.032 0.000 1.133 340 W HN 0.118 nan 8.180 nan 0.000 0.521 341 L N 1.092 122.075 121.223 -0.400 0.000 2.131 341 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 341 L C 2.919 179.567 176.870 -0.370 0.000 1.092 341 L CA 2.099 56.561 54.840 -0.630 0.000 0.759 341 L CB -0.843 41.005 42.059 -0.352 0.000 0.903 341 L HN 0.310 nan 8.230 nan 0.000 0.435 342 Q N -0.354 119.332 119.800 -0.190 0.000 2.212 342 Q HA -0.171 4.168 4.340 -0.002 0.000 0.199 342 Q C 1.552 177.490 176.000 -0.104 0.000 0.950 342 Q CA 0.893 56.621 55.803 -0.126 0.000 0.863 342 Q CB -0.202 28.500 28.738 -0.061 0.000 0.944 342 Q HN 0.498 nan 8.270 nan 0.000 0.465 343 E N 0.890 121.049 120.200 -0.069 0.000 2.204 343 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 343 E C 2.037 178.607 176.600 -0.051 0.000 0.990 343 E CA 1.409 57.819 56.400 0.017 0.000 0.821 343 E CB 0.099 29.883 29.700 0.140 0.000 0.750 343 E HN 0.197 nan 8.360 nan 0.000 0.477 344 V N 1.179 120.962 119.914 -0.218 0.000 2.379 344 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 344 V C 2.281 178.245 176.094 -0.217 0.000 1.044 344 V CA 1.594 63.755 62.300 -0.231 0.000 1.036 344 V CB -0.360 31.209 31.823 -0.425 0.000 0.664 344 V HN 0.158 nan 8.190 nan 0.000 0.453 345 K N 0.472 120.747 120.400 -0.208 0.000 2.063 345 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 345 K C 2.148 178.657 176.600 -0.151 0.000 1.048 345 K CA 1.702 57.889 56.287 -0.167 0.000 0.928 345 K CB -0.619 31.798 32.500 -0.138 0.000 0.713 345 K HN 0.508 nan 8.250 nan 0.000 0.442 346 G N 0.649 109.373 108.800 -0.128 0.000 2.432 346 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.219 346 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.219 346 G C 1.396 176.204 174.900 -0.154 0.000 1.135 346 G CA 0.748 45.781 45.100 -0.112 0.000 0.767 346 G HN 0.217 nan 8.290 nan 0.000 0.550 347 M N 0.555 120.005 119.600 -0.250 0.000 2.123 347 M HA 0.101 4.580 4.480 -0.002 0.000 0.263 347 M C 3.109 179.168 176.300 -0.402 0.000 1.069 347 M CA 1.206 56.238 55.300 -0.446 0.000 1.133 347 M CB -0.221 31.914 32.600 -0.774 0.000 1.356 347 M HN 0.283 nan 8.290 nan 0.000 0.415 348 A N 0.696 123.257 122.820 -0.432 0.000 1.908 348 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 348 A C 1.723 179.176 177.584 -0.218 0.000 1.181 348 A CA 2.185 53.993 52.037 -0.383 0.000 0.627 348 A CB -0.823 18.014 19.000 -0.272 0.000 0.818 348 A HN 0.403 nan 8.150 nan 0.000 0.445 349 D N -0.905 119.399 120.400 -0.160 0.000 2.084 349 D HA -0.149 4.489 4.640 -0.002 0.000 0.194 349 D C 2.090 178.342 176.300 -0.080 0.000 0.990 349 D CA 1.299 55.236 54.000 -0.104 0.000 0.826 349 D CB -0.415 40.334 40.800 -0.086 0.000 0.971 349 D HN 0.472 nan 8.370 nan 0.000 0.453 350 R N 0.431 120.895 120.500 -0.060 0.000 2.117 350 R HA -0.149 4.189 4.340 -0.002 0.000 0.243 350 R C 2.173 178.454 176.300 -0.032 0.000 1.143 350 R CA 0.913 56.999 56.100 -0.023 0.000 0.968 350 R CB -0.134 30.190 30.300 0.039 0.000 0.863 350 R HN 0.138 nan 8.270 nan 0.000 0.444 351 I N 0.818 121.364 120.570 -0.041 0.000 2.179 351 I HA -0.277 3.892 4.170 -0.002 0.000 0.242 351 I C 2.411 178.488 176.117 -0.067 0.000 1.088 351 I CA 1.350 62.612 61.300 -0.063 0.000 1.357 351 I CB -0.895 37.035 38.000 -0.117 0.000 1.051 351 I HN 0.236 nan 8.210 nan 0.000 0.409 352 I N 0.291 120.815 120.570 -0.075 0.000 2.127 352 I HA -0.345 3.824 4.170 -0.002 0.000 0.241 352 I C 2.843 178.930 176.117 -0.050 0.000 1.075 352 I CA 1.574 62.839 61.300 -0.059 0.000 1.334 352 I CB -0.442 37.521 38.000 -0.061 0.000 1.040 352 I HN 0.195 nan 8.210 nan 0.000 0.405 353 S N 0.582 116.252 115.700 -0.051 0.000 2.381 353 S HA -0.274 4.194 4.470 -0.002 0.000 0.230 353 S C 2.129 176.701 174.600 -0.047 0.000 1.052 353 S CA 1.777 59.949 58.200 -0.045 0.000 1.068 353 S CB -0.120 63.054 63.200 -0.044 0.000 0.918 353 S HN 0.251 nan 8.310 nan 0.000 0.448 354 M N 0.625 120.194 119.600 -0.051 0.000 2.175 354 M HA 0.007 4.485 4.480 -0.002 0.000 0.264 354 M C 2.212 178.475 176.300 -0.061 0.000 1.063 354 M CA 1.331 56.597 55.300 -0.056 0.000 1.119 354 M CB -1.381 31.183 32.600 -0.059 0.000 1.377 354 M HN 0.353 nan 8.290 nan 0.000 0.415 355 R N 0.059 120.526 120.500 -0.054 0.000 2.070 355 R HA -0.126 4.213 4.340 -0.002 0.000 0.233 355 R C 2.393 178.658 176.300 -0.058 0.000 1.137 355 R CA 2.235 58.303 56.100 -0.053 0.000 0.945 355 R CB -0.843 29.436 30.300 -0.034 0.000 0.845 355 R HN 0.552 nan 8.270 nan 0.000 0.430 356 T N -0.840 113.686 114.554 -0.046 0.000 2.674 356 T HA -0.194 4.155 4.350 -0.002 0.000 0.265 356 T C 1.923 176.594 174.700 -0.048 0.000 1.039 356 T CA 1.024 63.100 62.100 -0.040 0.000 1.150 356 T CB -0.406 68.442 68.868 -0.032 0.000 0.864 356 T HN 0.237 nan 8.240 nan 0.000 0.427 357 Q N 0.294 120.064 119.800 -0.050 0.000 2.248 357 Q HA -0.050 4.288 4.340 -0.002 0.000 0.208 357 Q C 2.222 178.178 176.000 -0.074 0.000 0.984 357 Q CA 1.162 56.934 55.803 -0.053 0.000 0.875 357 Q CB -0.356 28.355 28.738 -0.045 0.000 0.910 357 Q HN 0.410 nan 8.270 nan 0.000 0.433 358 L N -0.475 120.690 121.223 -0.098 0.000 2.005 358 L HA -0.138 4.200 4.340 -0.002 0.000 0.207 358 L C 2.064 178.819 176.870 -0.192 0.000 1.072 358 L CA 1.403 56.152 54.840 -0.152 0.000 0.744 358 L CB -0.567 41.384 42.059 -0.180 0.000 0.895 358 L HN -0.020 nan 8.230 nan 0.000 0.433 359 V N -1.035 118.784 119.914 -0.158 0.000 2.282 359 V HA -0.328 3.791 4.120 -0.002 0.000 0.249 359 V C 2.712 178.771 176.094 -0.059 0.000 1.057 359 V CA 1.900 64.133 62.300 -0.111 0.000 1.032 359 V CB -0.990 30.816 31.823 -0.028 0.000 0.645 359 V HN 0.554 nan 8.190 nan 0.000 0.447 360 S N 0.084 115.754 115.700 -0.050 0.000 2.377 360 S HA -0.303 4.166 4.470 -0.002 0.000 0.224 360 S C 1.782 176.357 174.600 -0.041 0.000 1.042 360 S CA 2.462 60.642 58.200 -0.033 0.000 1.086 360 S CB -0.645 62.534 63.200 -0.034 0.000 0.995 360 S HN 0.746 nan 8.310 nan 0.000 0.428 361 N N 0.255 118.918 118.700 -0.062 0.000 2.453 361 N HA 0.057 4.796 4.740 -0.002 0.000 0.183 361 N C 1.601 177.062 175.510 -0.081 0.000 1.041 361 N CA 0.389 53.403 53.050 -0.060 0.000 0.900 361 N CB -0.073 38.380 38.487 -0.057 0.000 0.961 361 N HN 0.330 nan 8.380 nan 0.000 0.443 362 L N 0.899 122.052 121.223 -0.117 0.000 2.131 362 L HA -0.085 4.253 4.340 -0.002 0.000 0.206 362 L C 2.184 179.032 176.870 -0.037 0.000 1.087 362 L CA 1.012 55.776 54.840 -0.126 0.000 0.767 362 L CB -0.075 41.798 42.059 -0.310 0.000 0.917 362 L HN 0.062 nan 8.230 nan 0.000 0.441 363 K N 0.275 120.681 120.400 0.010 0.000 1.973 363 K HA -0.251 4.067 4.320 -0.002 0.000 0.212 363 K C 2.054 178.633 176.600 -0.035 0.000 1.047 363 K CA 1.500 57.791 56.287 0.007 0.000 0.937 363 K CB -0.212 32.300 32.500 0.020 0.000 0.721 363 K HN 0.035 nan 8.250 nan 0.000 0.440 364 K N 0.930 121.313 120.400 -0.029 0.000 2.304 364 K HA -0.227 4.092 4.320 -0.002 0.000 0.204 364 K C 1.361 177.944 176.600 -0.028 0.000 1.044 364 K CA 1.458 57.731 56.287 -0.023 0.000 0.932 364 K CB 0.131 32.620 32.500 -0.018 0.000 0.735 364 K HN 0.165 nan 8.250 nan 0.000 0.468 365 E N -1.547 118.614 120.200 -0.065 0.000 2.452 365 E HA 0.022 4.370 4.350 -0.002 0.000 0.197 365 E C 0.948 177.439 176.600 -0.181 0.000 1.022 365 E CA 0.778 57.134 56.400 -0.073 0.000 0.890 365 E CB 1.015 30.665 29.700 -0.083 0.000 0.918 365 E HN 0.574 nan 8.360 nan 0.000 0.496 366 G N 1.738 110.410 108.800 -0.214 0.000 2.192 366 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.193 366 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.193 366 G C 0.438 175.205 174.900 -0.221 0.000 0.999 366 G CA 0.382 45.392 45.100 -0.149 0.000 0.659 366 G HN 0.230 nan 8.290 nan 0.000 0.503 367 S N 0.284 115.750 115.700 -0.390 0.000 2.563 367 S HA 0.489 4.958 4.470 -0.002 0.000 0.284 367 S C 1.787 176.339 174.600 -0.080 0.000 1.331 367 S CA 1.085 59.196 58.200 -0.147 0.000 1.047 367 S CB 0.899 64.221 63.200 0.202 0.000 0.859 367 S HN 1.342 nan 8.310 nan 0.000 0.514 368 S N 2.540 118.100 115.700 -0.233 0.000 2.527 368 S HA 0.171 4.639 4.470 -0.002 0.000 0.227 368 S C 0.245 174.614 174.600 -0.384 0.000 1.059 368 S CA -0.197 57.816 58.200 -0.313 0.000 0.919 368 S CB -0.512 62.491 63.200 -0.328 0.000 0.805 368 S HN 0.876 nan 8.310 nan 0.000 0.500 369 H N 2.315 121.219 119.070 -0.277 0.000 2.679 369 H HA 0.481 5.035 4.556 -0.002 0.000 0.369 369 H C 0.093 175.057 175.328 -0.607 0.000 1.178 369 H CA -0.646 55.126 56.048 -0.460 0.000 1.419 369 H CB 0.004 29.393 29.762 -0.622 0.000 1.458 369 H HN 0.129 nan 8.280 nan 0.000 0.605 370 N N 1.433 119.965 118.700 -0.280 0.000 2.406 370 N HA -0.041 4.698 4.740 -0.002 0.000 0.265 370 N C -0.772 174.658 175.510 -0.134 0.000 1.203 370 N CA -0.105 52.849 53.050 -0.161 0.000 0.945 370 N CB 0.031 38.493 38.487 -0.041 0.000 1.165 370 N HN 0.646 nan 8.380 nan 0.000 0.485 371 W N 1.767 123.087 121.300 0.032 0.000 3.223 371 W HA 0.115 4.773 4.660 -0.002 0.000 0.389 371 W C 1.650 178.014 176.519 -0.258 0.000 1.118 371 W CA -0.461 56.788 57.345 -0.161 0.000 1.902 371 W CB 0.338 29.725 29.460 -0.121 0.000 1.094 371 W HN 0.655 nan 8.180 nan 0.000 0.666 372 Q N 0.185 120.040 119.800 0.092 0.000 2.291 372 Q HA -0.256 4.082 4.340 -0.002 0.000 0.205 372 Q C 1.974 178.011 176.000 0.061 0.000 0.970 372 Q CA 1.825 57.666 55.803 0.064 0.000 0.876 372 Q CB -0.853 27.927 28.738 0.071 0.000 0.935 372 Q HN 0.496 nan 8.270 nan 0.000 0.455 373 H N 0.604 119.769 119.070 0.157 0.000 2.421 373 H HA -0.064 4.490 4.556 -0.002 0.000 0.298 373 H C 1.773 177.202 175.328 0.168 0.000 1.087 373 H CA 1.219 57.361 56.048 0.158 0.000 1.330 373 H CB -0.411 29.459 29.762 0.180 0.000 1.388 373 H HN 0.351 nan 8.280 nan 0.000 0.526 374 I N 2.057 122.518 120.570 -0.183 0.000 2.756 374 I HA -0.174 3.995 4.170 -0.002 0.000 0.262 374 I C 1.757 177.876 176.117 0.003 0.000 1.225 374 I CA 1.680 62.947 61.300 -0.053 0.000 1.472 374 I CB -0.036 37.871 38.000 -0.154 0.000 1.094 374 I HN 0.461 nan 8.210 nan 0.000 0.454 375 T N -4.936 109.624 114.554 0.009 0.000 2.971 375 T HA 0.099 4.448 4.350 -0.002 0.000 0.252 375 T C 1.274 175.995 174.700 0.035 0.000 1.022 375 T CA -0.192 61.917 62.100 0.014 0.000 0.980 375 T CB 0.018 68.886 68.868 0.001 0.000 1.044 375 T HN 0.032 nan 8.240 nan 0.000 0.501 376 D N 1.972 122.409 120.400 0.061 0.000 2.178 376 D HA 0.025 4.663 4.640 -0.002 0.000 0.202 376 D C 0.986 177.335 176.300 0.081 0.000 0.974 376 D CA 0.799 54.840 54.000 0.069 0.000 0.841 376 D CB -0.165 40.691 40.800 0.093 0.000 0.953 376 D HN 0.545 nan 8.370 nan 0.000 0.478 377 Q N -0.020 119.847 119.800 0.111 0.000 2.394 377 Q HA 0.381 4.720 4.340 -0.002 0.000 0.248 377 Q C -0.039 176.012 176.000 0.085 0.000 0.992 377 Q CA 0.240 56.116 55.803 0.122 0.000 0.888 377 Q CB 1.527 30.369 28.738 0.174 0.000 1.257 377 Q HN 0.128 nan 8.270 nan 0.000 0.462 378 I N 0.861 121.486 120.570 0.091 0.000 2.509 378 I HA 0.617 4.785 4.170 -0.002 0.000 0.293 378 I C 0.467 176.612 176.117 0.047 0.000 1.020 378 I CA -0.407 60.932 61.300 0.065 0.000 1.088 378 I CB 1.750 39.801 38.000 0.085 0.000 1.267 378 I HN 0.854 nan 8.210 nan 0.000 0.430 379 G N 5.167 113.966 108.800 -0.002 0.000 2.627 379 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.214 379 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.214 379 G C 0.134 174.990 174.900 -0.074 0.000 1.331 379 G CA 0.048 45.115 45.100 -0.056 0.000 0.891 379 G HN 0.846 nan 8.290 nan 0.000 0.539 380 M N -1.356 118.150 119.600 -0.156 0.000 2.502 380 M HA 0.593 5.072 4.480 -0.002 0.000 0.243 380 M C -0.065 175.987 176.300 -0.413 0.000 1.130 380 M CA 0.500 55.653 55.300 -0.245 0.000 1.055 380 M CB 0.242 32.749 32.600 -0.155 0.000 1.457 380 M HN 0.232 nan 8.290 nan 0.000 0.488 381 F N 1.015 120.995 119.950 0.049 0.000 2.436 381 F HA 0.500 5.025 4.527 -0.002 0.000 0.340 381 F C -0.240 175.639 175.800 0.133 0.000 1.113 381 F CA -1.472 56.587 58.000 0.098 0.000 1.022 381 F CB 1.483 40.547 39.000 0.107 0.000 1.128 381 F HN 0.058 nan 8.300 nan 0.000 0.466 382 C N 5.564 125.086 119.300 0.370 0.000 2.346 382 C HA 0.572 5.031 4.460 -0.002 0.000 0.326 382 C C -0.734 174.502 174.990 0.409 0.000 1.224 382 C CA -0.995 58.215 59.018 0.320 0.000 1.408 382 C CB -0.971 26.889 27.740 0.200 0.000 2.089 382 C HN 0.617 nan 8.230 nan 0.000 0.456 383 F N 5.324 125.368 119.950 0.156 0.000 2.466 383 F HA 0.239 4.764 4.527 -0.002 0.000 0.363 383 F C 1.981 177.918 175.800 0.228 0.000 1.109 383 F CA 0.373 58.438 58.000 0.108 0.000 1.161 383 F CB 1.250 40.209 39.000 -0.069 0.000 1.117 383 F HN 0.803 nan 8.300 nan 0.000 0.539 384 T N -0.279 114.396 114.554 0.201 0.000 3.023 384 T HA 0.221 4.569 4.350 -0.002 0.000 0.266 384 T C 1.808 176.735 174.700 0.379 0.000 1.093 384 T CA 0.805 63.082 62.100 0.294 0.000 1.129 384 T CB -0.143 68.803 68.868 0.130 0.000 0.899 384 T HN 0.902 nan 8.240 nan 0.000 0.491 385 G N 1.452 110.355 108.800 0.172 0.000 2.284 385 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.230 385 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.230 385 G C 0.091 175.029 174.900 0.064 0.000 1.021 385 G CA -0.117 45.049 45.100 0.110 0.000 0.619 385 G HN 0.641 nan 8.290 nan 0.000 0.510 386 L N 1.804 123.075 121.223 0.080 0.000 2.653 386 L HA 0.111 4.450 4.340 -0.002 0.000 0.288 386 L C 1.175 178.030 176.870 -0.026 0.000 1.243 386 L CA 0.633 55.488 54.840 0.024 0.000 0.906 386 L CB 0.164 42.225 42.059 0.004 0.000 1.154 386 L HN 0.268 nan 8.230 nan 0.000 0.498 387 K N 4.995 125.385 120.400 -0.018 0.000 2.098 387 K HA 0.259 4.578 4.320 -0.002 0.000 0.244 387 K C -1.570 175.014 176.600 -0.026 0.000 1.014 387 K CA -1.654 54.619 56.287 -0.023 0.000 0.917 387 K CB 0.508 33.001 32.500 -0.012 0.000 1.072 387 K HN 0.240 nan 8.250 nan 0.000 0.477 388 P HA -0.141 nan 4.420 nan 0.000 0.216 388 P C 0.453 177.746 177.300 -0.011 0.000 1.153 388 P CA 1.457 64.545 63.100 -0.020 0.000 0.848 388 P CB 0.217 31.909 31.700 -0.013 0.000 0.787 389 E N 0.261 120.457 120.200 -0.006 0.000 2.077 389 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 389 E C 2.140 178.741 176.600 0.003 0.000 0.989 389 E CA 1.244 57.644 56.400 0.000 0.000 0.800 389 E CB -1.170 28.532 29.700 0.003 0.000 0.746 389 E HN 0.429 nan 8.360 nan 0.000 0.452 390 Q N 0.573 120.374 119.800 0.001 0.000 2.084 390 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 390 Q C 2.341 178.338 176.000 -0.004 0.000 0.978 390 Q CA 1.500 57.304 55.803 0.003 0.000 0.844 390 Q CB -0.324 28.414 28.738 -0.000 0.000 0.898 390 Q HN 0.155 nan 8.270 nan 0.000 0.426 391 V N 1.726 121.630 119.914 -0.016 0.000 2.287 391 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 391 V C 1.984 178.065 176.094 -0.022 0.000 1.053 391 V CA 2.215 64.500 62.300 -0.025 0.000 1.027 391 V CB -0.585 31.218 31.823 -0.033 0.000 0.646 391 V HN 0.370 nan 8.190 nan 0.000 0.447 392 E N -0.360 119.832 120.200 -0.013 0.000 2.110 392 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 392 E C 2.467 179.063 176.600 -0.006 0.000 0.988 392 E CA 1.126 57.519 56.400 -0.012 0.000 0.804 392 E CB -0.191 29.507 29.700 -0.004 0.000 0.745 392 E HN 0.506 nan 8.360 nan 0.000 0.458 393 R N 0.294 120.805 120.500 0.019 0.000 2.092 393 R HA -0.041 4.298 4.340 -0.002 0.000 0.231 393 R C 2.391 178.771 176.300 0.133 0.000 1.119 393 R CA 0.680 56.813 56.100 0.055 0.000 0.970 393 R CB -0.176 30.171 30.300 0.079 0.000 0.864 393 R HN 0.174 nan 8.270 nan 0.000 0.440 394 L N -0.097 121.191 121.223 0.109 0.000 2.083 394 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 394 L C 2.185 179.083 176.870 0.046 0.000 1.083 394 L CA 1.395 56.314 54.840 0.132 0.000 0.752 394 L CB -0.505 41.544 42.059 -0.016 0.000 0.899 394 L HN 0.253 nan 8.230 nan 0.000 0.433 395 T N -1.001 113.500 114.554 -0.088 0.000 2.698 395 T HA -0.171 4.177 4.350 -0.002 0.000 0.260 395 T C 1.894 176.493 174.700 -0.169 0.000 1.044 395 T CA 1.090 63.022 62.100 -0.280 0.000 1.149 395 T CB -0.045 68.649 68.868 -0.290 0.000 0.864 395 T HN 0.084 nan 8.240 nan 0.000 0.419 396 K N 1.157 121.508 120.400 -0.081 0.000 1.977 396 K HA -0.107 4.212 4.320 -0.002 0.000 0.218 396 K C 2.392 178.930 176.600 -0.104 0.000 1.051 396 K CA 1.710 57.957 56.287 -0.066 0.000 0.953 396 K CB -0.143 32.327 32.500 -0.050 0.000 0.727 396 K HN 0.369 nan 8.250 nan 0.000 0.445 397 E N -1.601 118.492 120.200 -0.178 0.000 2.216 397 E HA -0.049 4.300 4.350 -0.002 0.000 0.192 397 E C 1.068 177.310 176.600 -0.597 0.000 0.988 397 E CA 0.849 56.968 56.400 -0.468 0.000 0.834 397 E CB 0.178 29.423 29.700 -0.759 0.000 0.772 397 E HN 0.242 nan 8.360 nan 0.000 0.479 398 F N -0.946 119.015 119.950 0.018 0.000 2.767 398 F HA 0.249 4.775 4.527 -0.002 0.000 0.323 398 F C 0.490 176.392 175.800 0.169 0.000 1.091 398 F CA -0.235 57.826 58.000 0.102 0.000 1.192 398 F CB 0.800 39.790 39.000 -0.016 0.000 1.056 398 F HN -0.326 nan 8.300 nan 0.000 0.571 399 S N 0.830 116.634 115.700 0.175 0.000 3.682 399 S HA -0.129 4.340 4.470 -0.002 0.000 0.354 399 S C -0.240 174.479 174.600 0.198 0.000 1.034 399 S CA 0.270 58.556 58.200 0.143 0.000 1.084 399 S CB -2.037 61.340 63.200 0.295 0.000 0.903 399 S HN 0.064 nan 8.310 nan 0.000 0.470 400 V N 2.021 121.959 119.914 0.041 0.000 2.328 400 V HA 0.399 4.517 4.120 -0.002 0.000 0.278 400 V C -0.051 175.990 176.094 -0.088 0.000 1.021 400 V CA -0.548 61.799 62.300 0.079 0.000 0.838 400 V CB 0.352 32.196 31.823 0.035 0.000 0.999 400 V HN 0.410 nan 8.190 nan 0.000 0.447 401 Y N 6.203 126.587 120.300 0.140 0.000 2.327 401 Y HA 0.737 5.286 4.550 -0.002 0.000 0.336 401 Y C 0.354 176.283 175.900 0.050 0.000 1.035 401 Y CA -0.395 57.771 58.100 0.111 0.000 1.165 401 Y CB 1.392 39.954 38.460 0.169 0.000 1.181 401 Y HN 0.750 nan 8.280 nan 0.000 0.494 402 M N 0.870 120.554 119.600 0.140 0.000 2.605 402 M HA 0.394 4.873 4.480 -0.002 0.000 0.281 402 M C -1.260 175.074 176.300 0.057 0.000 1.166 402 M CA -0.898 54.453 55.300 0.085 0.000 0.875 402 M CB 1.702 34.327 32.600 0.041 0.000 1.732 402 M HN 0.501 nan 8.290 nan 0.000 0.504 403 T N 0.067 114.646 114.554 0.043 0.000 2.940 403 T HA 0.254 4.602 4.350 -0.002 0.000 0.309 403 T C 0.607 175.291 174.700 -0.027 0.000 1.056 403 T CA -0.241 61.869 62.100 0.016 0.000 1.137 403 T CB 0.531 69.408 68.868 0.015 0.000 0.976 403 T HN 0.868 nan 8.240 nan 0.000 0.547 404 K N 1.049 121.436 120.400 -0.022 0.000 2.442 404 K HA -0.110 4.209 4.320 -0.002 0.000 0.199 404 K C 1.340 177.889 176.600 -0.084 0.000 1.044 404 K CA 1.254 57.518 56.287 -0.038 0.000 0.941 404 K CB -0.176 32.314 32.500 -0.017 0.000 0.759 404 K HN 0.782 nan 8.250 nan 0.000 0.472 405 D N -0.699 119.623 120.400 -0.130 0.000 2.340 405 D HA 0.027 4.666 4.640 -0.002 0.000 0.220 405 D C 1.124 177.120 176.300 -0.507 0.000 1.039 405 D CA 0.612 54.457 54.000 -0.258 0.000 0.866 405 D CB 0.060 40.738 40.800 -0.203 0.000 0.913 405 D HN 0.193 nan 8.370 nan 0.000 0.523 406 G N 0.474 109.078 108.800 -0.326 0.000 2.157 406 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.248 406 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.248 406 G C 0.223 174.943 174.900 -0.299 0.000 0.979 406 G CA -0.009 44.915 45.100 -0.295 0.000 0.650 406 G HN 0.567 nan 8.290 nan 0.000 0.529 407 R N 0.618 120.944 120.500 -0.289 0.000 2.389 407 R HA 0.573 4.911 4.340 -0.002 0.000 0.295 407 R C 0.675 177.030 176.300 0.092 0.000 1.075 407 R CA -0.120 55.978 56.100 -0.002 0.000 1.005 407 R CB 0.114 30.500 30.300 0.143 0.000 0.987 407 R HN 0.639 nan 8.270 nan 0.000 0.452 408 I N -0.282 120.391 120.570 0.172 0.000 2.740 408 I HA 0.349 4.518 4.170 -0.002 0.000 0.303 408 I C -0.223 176.046 176.117 0.254 0.000 1.044 408 I CA -0.809 60.586 61.300 0.158 0.000 1.064 408 I CB 2.174 40.217 38.000 0.071 0.000 1.249 408 I HN 0.336 nan 8.210 nan 0.000 0.433 409 S N 3.003 118.820 115.700 0.196 0.000 2.405 409 S HA 0.242 4.710 4.470 -0.002 0.000 0.291 409 S C 1.059 175.657 174.600 -0.003 0.000 1.137 409 S CA -0.643 57.618 58.200 0.102 0.000 1.061 409 S CB 0.484 63.739 63.200 0.092 0.000 1.001 409 S HN 0.540 nan 8.310 nan 0.000 0.507 410 V N 5.727 125.619 119.914 -0.037 0.000 2.546 410 V HA -0.225 3.894 4.120 -0.002 0.000 0.254 410 V C 2.665 178.713 176.094 -0.077 0.000 1.076 410 V CA 2.159 64.430 62.300 -0.048 0.000 1.087 410 V CB -1.273 30.524 31.823 -0.044 0.000 0.674 410 V HN 0.949 nan 8.190 nan 0.000 0.470 411 A N 0.494 123.256 122.820 -0.096 0.000 2.125 411 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 411 A C 2.299 179.791 177.584 -0.155 0.000 1.156 411 A CA 1.591 53.541 52.037 -0.145 0.000 0.671 411 A CB -0.766 18.169 19.000 -0.108 0.000 0.794 411 A HN 0.555 nan 8.150 nan 0.000 0.459 412 G N -0.807 107.933 108.800 -0.100 0.000 2.551 412 G HA2 0.238 4.197 3.960 -0.002 0.000 0.216 412 G HA3 0.238 4.197 3.960 -0.002 0.000 0.216 412 G C 0.560 175.419 174.900 -0.068 0.000 1.137 412 G CA 0.565 45.610 45.100 -0.092 0.000 0.798 412 G HN 0.277 nan 8.290 nan 0.000 0.536 413 V N 2.262 122.137 119.914 -0.063 0.000 2.572 413 V HA 0.388 4.507 4.120 -0.002 0.000 0.291 413 V C 0.794 176.853 176.094 -0.059 0.000 1.039 413 V CA 0.119 62.390 62.300 -0.048 0.000 1.055 413 V CB 0.504 32.295 31.823 -0.053 0.000 0.969 413 V HN 0.396 nan 8.190 nan 0.000 0.482 414 T N 0.494 115.028 114.554 -0.033 0.000 2.940 414 T HA 0.388 4.736 4.350 -0.002 0.000 0.288 414 T C 1.209 175.895 174.700 -0.024 0.000 1.045 414 T CA -0.002 62.075 62.100 -0.038 0.000 1.018 414 T CB 1.674 70.526 68.868 -0.026 0.000 1.151 414 T HN 0.668 nan 8.240 nan 0.000 0.529 415 S N 0.174 115.858 115.700 -0.026 0.000 2.368 415 S HA 0.044 4.513 4.470 -0.002 0.000 0.224 415 S C 2.362 176.959 174.600 -0.004 0.000 1.029 415 S CA 1.011 59.200 58.200 -0.018 0.000 0.988 415 S CB -1.512 61.675 63.200 -0.021 0.000 0.838 415 S HN 1.111 nan 8.310 nan 0.000 0.462 416 G N 2.779 111.578 108.800 -0.001 0.000 2.501 416 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.220 416 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.220 416 G C 1.211 176.130 174.900 0.032 0.000 1.114 416 G CA 1.159 46.265 45.100 0.010 0.000 0.757 416 G HN 0.814 nan 8.290 nan 0.000 0.559 417 N N -1.520 117.206 118.700 0.043 0.000 2.113 417 N HA 0.044 4.783 4.740 -0.002 0.000 0.223 417 N C 1.392 176.964 175.510 0.104 0.000 1.310 417 N CA 0.564 53.673 53.050 0.098 0.000 0.896 417 N CB 0.043 38.598 38.487 0.115 0.000 1.097 417 N HN 0.044 nan 8.380 nan 0.000 0.507 418 V N 0.645 120.584 119.914 0.041 0.000 2.407 418 V HA 0.028 4.146 4.120 -0.002 0.000 0.248 418 V C 1.995 178.094 176.094 0.008 0.000 1.055 418 V CA 2.375 64.677 62.300 0.004 0.000 1.049 418 V CB -1.019 30.789 31.823 -0.026 0.000 0.662 418 V HN 0.384 nan 8.190 nan 0.000 0.455 419 G N -1.132 107.691 108.800 0.038 0.000 2.545 419 G HA2 -0.395 3.563 3.960 -0.002 0.000 0.217 419 G HA3 -0.395 3.563 3.960 -0.002 0.000 0.217 419 G C 1.508 176.463 174.900 0.093 0.000 1.218 419 G CA 1.370 46.498 45.100 0.048 0.000 0.787 419 G HN 0.616 nan 8.290 nan 0.000 0.571 420 Y N 1.104 121.421 120.300 0.028 0.000 2.096 420 Y HA -0.227 4.321 4.550 -0.002 0.000 0.278 420 Y C 2.536 178.468 175.900 0.053 0.000 1.192 420 Y CA 2.053 60.197 58.100 0.073 0.000 1.143 420 Y CB -0.594 37.911 38.460 0.076 0.000 0.963 420 Y HN 0.164 nan 8.280 nan 0.000 0.505 421 L N 0.555 121.709 121.223 -0.115 0.000 2.017 421 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 421 L C 2.495 179.199 176.870 -0.278 0.000 1.073 421 L CA 2.310 57.003 54.840 -0.245 0.000 0.745 421 L CB -1.417 40.576 42.059 -0.111 0.000 0.894 421 L HN 0.257 nan 8.230 nan 0.000 0.432 422 A N -1.312 121.401 122.820 -0.179 0.000 1.908 422 A HA -0.321 3.997 4.320 -0.002 0.000 0.218 422 A C 2.267 179.774 177.584 -0.129 0.000 1.181 422 A CA 1.880 53.809 52.037 -0.181 0.000 0.627 422 A CB -1.126 17.795 19.000 -0.131 0.000 0.818 422 A HN 0.769 nan 8.150 nan 0.000 0.445 423 H N 0.229 119.185 119.070 -0.188 0.000 2.290 423 H HA -0.045 4.510 4.556 -0.002 0.000 0.298 423 H C 2.183 177.312 175.328 -0.332 0.000 1.087 423 H CA 2.360 58.314 56.048 -0.156 0.000 1.291 423 H CB -0.481 29.221 29.762 -0.100 0.000 1.369 423 H HN 0.365 nan 8.280 nan 0.000 0.492 424 A N 0.677 123.033 122.820 -0.772 0.000 1.877 424 A HA -0.111 4.207 4.320 -0.002 0.000 0.216 424 A C 2.728 179.777 177.584 -0.892 0.000 1.186 424 A CA 1.719 52.978 52.037 -1.297 0.000 0.620 424 A CB -0.950 17.290 19.000 -1.266 0.000 0.822 424 A HN 0.536 nan 8.150 nan 0.000 0.443 425 I N -1.297 118.965 120.570 -0.513 0.000 2.208 425 I HA -0.292 3.876 4.170 -0.002 0.000 0.245 425 I C 2.553 178.597 176.117 -0.122 0.000 1.097 425 I CA 1.805 62.922 61.300 -0.305 0.000 1.363 425 I CB -0.428 37.379 38.000 -0.321 0.000 1.051 425 I HN 0.537 nan 8.210 nan 0.000 0.413 426 H N 1.206 120.157 119.070 -0.199 0.000 2.319 426 H HA -0.193 4.361 4.556 -0.002 0.000 0.299 426 H C 2.220 177.505 175.328 -0.072 0.000 1.092 426 H CA 1.729 57.755 56.048 -0.036 0.000 1.302 426 H CB -0.100 29.646 29.762 -0.028 0.000 1.373 426 H HN 0.246 nan 8.280 nan 0.000 0.497 427 Q N 0.009 119.612 119.800 -0.329 0.000 2.030 427 Q HA -0.109 4.229 4.340 -0.002 0.000 0.204 427 Q C 2.582 178.498 176.000 -0.140 0.000 0.986 427 Q CA 1.934 57.551 55.803 -0.310 0.000 0.843 427 Q CB -0.978 27.563 28.738 -0.327 0.000 0.904 427 Q HN 0.614 nan 8.270 nan 0.000 0.420 428 V N -1.087 118.748 119.914 -0.131 0.000 3.141 428 V HA -0.037 4.082 4.120 -0.002 0.000 0.265 428 V C 1.669 177.766 176.094 0.005 0.000 1.126 428 V CA 1.795 64.081 62.300 -0.022 0.000 1.141 428 V CB -0.901 30.912 31.823 -0.017 0.000 0.743 428 V HN 0.425 nan 8.190 nan 0.000 0.492 429 T N -2.537 112.037 114.554 0.033 0.000 3.043 429 T HA 0.251 4.599 4.350 -0.002 0.000 0.272 429 T C 0.838 175.681 174.700 0.238 0.000 0.990 429 T CA -0.046 62.126 62.100 0.119 0.000 0.897 429 T CB -0.015 68.955 68.868 0.170 0.000 1.111 429 T HN 0.775 nan 8.240 nan 0.000 0.529 430 K N 0.000 120.453 120.400 0.088 0.000 2.780 430 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 430 K CA 0.000 56.313 56.287 0.044 0.000 0.838 430 K CB 0.000 32.338 32.500 -0.270 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543