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 2avw_1_D DATA FIRST_RESID 42 DATA SEQUENCE EVTPYXVTSV WTKGVTPPAN FTQGEDVFHA PYVANQGWYD ITKTFNGKDD DATA SEQUENCE LLAGAATAGN MLHWWFDQNK DQIKRYLEEH PEKQKINFNG EQMFDVKEAI DATA SEQUENCE DTKNHQLDSK LFEYFKEKAF PYLSTKHLGV FPDHVIDMFI NGYRLSLTNH DATA SEQUENCE GPTPVKEGSK DPRGGIFDAV FTRGDQSKLL TSRHDFKEKN LKEISDLIKK DATA SEQUENCE ELTEGKALGL SHTYANVRIN HVINLWGADF DSNGNLKAIY VTDSDSNASI DATA SEQUENCE GMKKYFVGVN SAGKVAISAK EIKEDNIGAQ VLGLFTLSTG QDSWNQT 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 42 E HA 0.000 nan 4.350 nan 0.000 0.291 42 E C 0.000 176.692 176.600 0.153 0.000 1.382 42 E CA 0.000 56.509 56.400 0.182 0.000 0.976 42 E CB 0.000 29.821 29.700 0.202 0.000 0.812 43 V N 3.259 123.264 119.914 0.153 0.000 2.461 43 V HA 0.494 4.614 4.120 -0.001 0.000 0.275 43 V C 0.171 176.358 176.094 0.155 0.000 1.047 43 V CA 0.243 62.609 62.300 0.110 0.000 0.955 43 V CB 1.359 33.184 31.823 0.004 0.000 0.988 43 V HN 0.677 nan 8.190 nan 0.000 0.471 44 T N 6.890 121.496 114.554 0.087 0.000 3.348 44 T HA 0.430 4.780 4.350 -0.001 0.000 0.328 44 T C -2.964 171.610 174.700 -0.210 0.000 0.913 44 T CA -1.015 61.057 62.100 -0.047 0.000 1.043 44 T CB 1.474 70.269 68.868 -0.121 0.000 1.021 44 T HN 0.433 nan 8.240 nan 0.000 0.461 45 P HA 0.507 nan 4.420 nan 0.000 0.284 45 P C -1.121 176.023 177.300 -0.260 0.000 1.253 45 P CA -0.313 62.741 63.100 -0.077 0.000 0.800 45 P CB 0.513 32.231 31.700 0.029 0.000 0.961 49 T N -1.097 113.455 114.554 -0.003 0.000 3.018 49 T HA 0.329 4.679 4.350 -0.001 0.000 0.246 49 T C 0.601 175.437 174.700 0.227 0.000 1.026 49 T CA 0.665 62.837 62.100 0.120 0.000 1.081 49 T CB 0.517 69.438 68.868 0.090 0.000 0.970 49 T HN 1.356 nan 8.240 nan 0.000 0.475 50 S N -0.051 115.745 115.700 0.160 0.000 2.537 50 S HA 0.713 5.183 4.470 -0.001 0.000 0.270 50 S C -1.564 173.135 174.600 0.164 0.000 1.142 50 S CA -0.755 57.586 58.200 0.234 0.000 0.870 50 S CB 2.268 65.610 63.200 0.238 0.000 1.112 50 S HN 0.243 nan 8.310 nan 0.000 0.466 51 V N 1.996 122.019 119.914 0.181 0.000 2.623 51 V HA 0.599 4.718 4.120 -0.001 0.000 0.304 51 V C -1.393 174.713 176.094 0.020 0.000 1.054 51 V CA -0.451 61.925 62.300 0.126 0.000 0.882 51 V CB 1.432 33.320 31.823 0.109 0.000 1.002 51 V HN 0.981 nan 8.190 nan 0.000 0.424 52 W N 1.210 122.565 121.300 0.092 0.000 2.719 52 W HA 0.604 5.263 4.660 -0.001 0.000 0.352 52 W C 0.565 177.173 176.519 0.147 0.000 1.085 52 W CA -0.485 56.929 57.345 0.114 0.000 1.187 52 W CB 1.521 31.024 29.460 0.072 0.000 1.417 52 W HN 0.416 nan 8.180 nan 0.000 0.557 53 T N 2.733 117.554 114.554 0.445 0.000 2.902 53 T HA -0.023 4.326 4.350 -0.001 0.000 0.301 53 T C 0.257 175.226 174.700 0.449 0.000 1.012 53 T CA -0.198 62.125 62.100 0.373 0.000 1.151 53 T CB 0.186 69.304 68.868 0.417 0.000 0.946 53 T HN 0.235 nan 8.240 nan 0.000 0.542 54 K N 2.125 122.783 120.400 0.430 0.000 2.504 54 K HA 0.062 4.382 4.320 -0.001 0.000 0.278 54 K C 1.342 178.268 176.600 0.544 0.000 1.025 54 K CA 1.068 57.624 56.287 0.448 0.000 1.093 54 K CB -0.444 32.335 32.500 0.466 0.000 0.873 54 K HN 0.927 nan 8.250 nan 0.000 0.483 55 G N 2.160 111.171 108.800 0.351 0.000 2.179 55 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.260 55 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.260 55 G C -0.120 174.953 174.900 0.289 0.000 0.977 55 G CA 0.153 45.423 45.100 0.284 0.000 0.641 55 G HN 0.534 nan 8.290 nan 0.000 0.533 56 V N 1.464 121.580 119.914 0.337 0.000 2.439 56 V HA 0.601 4.720 4.120 -0.001 0.000 0.282 56 V C 0.561 176.702 176.094 0.078 0.000 1.039 56 V CA 0.043 62.507 62.300 0.273 0.000 0.913 56 V CB 1.719 33.789 31.823 0.412 0.000 0.983 56 V HN 0.242 nan 8.190 nan 0.000 0.460 57 T N 7.355 121.902 114.554 -0.012 0.000 2.753 57 T HA 0.328 4.678 4.350 -0.001 0.000 0.297 57 T C -2.495 171.959 174.700 -0.410 0.000 0.981 57 T CA -1.082 60.916 62.100 -0.169 0.000 0.956 57 T CB 1.144 69.952 68.868 -0.100 0.000 0.936 57 T HN 0.440 nan 8.240 nan 0.000 0.463 58 P HA 0.128 nan 4.420 nan 0.000 0.262 58 P C -2.371 174.512 177.300 -0.695 0.000 1.182 58 P CA -0.906 61.407 63.100 -1.312 0.000 0.761 58 P CB -0.309 30.459 31.700 -1.554 0.000 0.795 59 P HA 0.058 nan 4.420 nan 0.000 0.266 59 P C -0.069 177.027 177.300 -0.341 0.000 1.195 59 P CA 0.361 63.166 63.100 -0.492 0.000 0.768 59 P CB 0.478 31.684 31.700 -0.823 0.000 0.838 60 A N 2.562 125.233 122.820 -0.247 0.000 2.564 60 A HA 0.115 4.435 4.320 -0.001 0.000 0.279 60 A C 0.512 178.025 177.584 -0.118 0.000 1.232 60 A CA -0.183 51.777 52.037 -0.128 0.000 0.950 60 A CB -0.597 18.340 19.000 -0.106 0.000 1.138 60 A HN 0.607 nan 8.150 nan 0.000 0.526 61 N N -0.564 117.996 118.700 -0.233 0.000 2.497 61 N HA 0.187 4.927 4.740 -0.001 0.000 0.284 61 N C -1.035 174.291 175.510 -0.306 0.000 1.459 61 N CA -0.441 52.484 53.050 -0.209 0.000 0.899 61 N CB -0.421 37.951 38.487 -0.191 0.000 1.316 61 N HN 0.061 nan 8.380 nan 0.000 0.500 62 F N 1.346 121.143 119.950 -0.255 0.000 2.506 62 F HA 0.253 4.780 4.527 -0.001 0.000 0.371 62 F C 1.356 176.812 175.800 -0.572 0.000 1.078 62 F CA 0.338 58.015 58.000 -0.538 0.000 1.195 62 F CB 1.066 39.707 39.000 -0.599 0.000 1.099 62 F HN -0.063 nan 8.300 nan 0.000 0.548 63 T N 2.949 117.198 114.554 -0.508 0.000 2.908 63 T HA 0.308 4.657 4.350 -0.001 0.000 0.290 63 T C -0.846 173.738 174.700 -0.194 0.000 1.034 63 T CA -0.783 61.163 62.100 -0.257 0.000 1.010 63 T CB 1.361 70.102 68.868 -0.213 0.000 1.068 63 T HN 0.444 nan 8.240 nan 0.000 0.481 64 Q N 2.522 122.464 119.800 0.236 0.000 2.389 64 Q HA 0.517 4.856 4.340 -0.001 0.000 0.244 64 Q C 0.521 176.696 176.000 0.291 0.000 1.056 64 Q CA -0.188 55.886 55.803 0.451 0.000 0.908 64 Q CB 0.147 29.132 28.738 0.412 0.000 1.273 64 Q HN 0.847 nan 8.270 nan 0.000 0.471 65 G N 2.995 112.017 108.800 0.370 0.000 2.525 65 G HA2 0.014 3.974 3.960 -0.001 0.000 0.276 65 G HA3 0.014 3.974 3.960 -0.001 0.000 0.276 65 G C 0.224 175.277 174.900 0.255 0.000 1.388 65 G CA -0.139 45.197 45.100 0.393 0.000 1.050 65 G HN 0.790 nan 8.290 nan 0.000 0.520 66 E N -0.564 119.752 120.200 0.193 0.000 2.112 66 E HA -0.038 4.312 4.350 -0.001 0.000 0.190 66 E C 0.995 177.672 176.600 0.129 0.000 0.979 66 E CA 1.482 57.964 56.400 0.135 0.000 0.814 66 E CB 0.203 29.963 29.700 0.100 0.000 0.762 66 E HN 0.561 nan 8.360 nan 0.000 0.460 67 D N -0.348 120.137 120.400 0.140 0.000 2.498 67 D HA 0.133 4.773 4.640 -0.001 0.000 0.223 67 D C -0.417 175.995 176.300 0.187 0.000 1.125 67 D CA 0.008 54.087 54.000 0.132 0.000 0.835 67 D CB 1.769 42.627 40.800 0.098 0.000 1.086 67 D HN -0.117 nan 8.370 nan 0.000 0.510 68 V N 0.385 120.449 119.914 0.250 0.000 3.077 68 V HA 0.362 4.481 4.120 -0.001 0.000 0.299 68 V C -1.839 174.544 176.094 0.482 0.000 1.276 68 V CA -1.155 61.350 62.300 0.341 0.000 0.993 68 V CB 1.990 34.004 31.823 0.318 0.000 1.076 68 V HN -0.004 nan 8.190 nan 0.000 0.434 69 F N 7.921 128.052 119.950 0.301 0.000 2.471 69 F HA 0.593 5.119 4.527 -0.001 0.000 0.365 69 F C 0.239 176.292 175.800 0.422 0.000 1.095 69 F CA 0.098 58.269 58.000 0.285 0.000 1.174 69 F CB -0.009 39.074 39.000 0.138 0.000 1.105 69 F HN 0.770 nan 8.300 nan 0.000 0.535 70 H N 3.813 122.901 119.070 0.031 0.000 2.941 70 H HA 0.852 5.407 4.556 -0.001 0.000 0.344 70 H C -1.926 173.365 175.328 -0.062 0.000 1.235 70 H CA -1.592 54.543 56.048 0.146 0.000 1.149 70 H CB 1.334 31.172 29.762 0.125 0.000 1.885 70 H HN 0.590 nan 8.280 nan 0.000 0.558 71 A N 1.662 124.326 122.820 -0.261 0.000 2.457 71 A HA 0.478 4.798 4.320 -0.001 0.000 0.283 71 A C -3.015 174.509 177.584 -0.100 0.000 1.166 71 A CA -1.654 50.021 52.037 -0.604 0.000 0.740 71 A CB 0.889 18.973 19.000 -1.528 0.000 1.181 71 A HN 0.425 nan 8.150 nan 0.000 0.446 72 P HA -0.055 nan 4.420 nan 0.000 0.264 72 P C -0.425 177.017 177.300 0.237 0.000 1.179 72 P CA 0.536 63.742 63.100 0.176 0.000 0.763 72 P CB 0.121 31.878 31.700 0.095 0.000 0.806 73 Y N 3.621 124.010 120.300 0.148 0.000 2.610 73 Y HA 0.243 4.792 4.550 -0.001 0.000 0.332 73 Y C -0.371 175.425 175.900 -0.174 0.000 1.201 73 Y CA 0.375 58.444 58.100 -0.051 0.000 1.465 73 Y CB 0.377 38.725 38.460 -0.186 0.000 1.283 73 Y HN 0.056 nan 8.280 nan 0.000 0.563 74 V N 6.870 126.180 119.914 -1.007 0.000 2.524 74 V HA 0.540 4.659 4.120 -0.001 0.000 0.297 74 V C 0.086 175.413 176.094 -1.278 0.000 1.035 74 V CA -0.853 60.947 62.300 -0.834 0.000 0.867 74 V CB 0.881 32.475 31.823 -0.382 0.000 1.004 74 V HN 1.070 nan 8.190 nan 0.000 0.426 75 A N 3.456 125.626 122.820 -1.085 0.000 2.455 75 A HA 0.346 4.666 4.320 -0.001 0.000 0.244 75 A C 0.912 178.175 177.584 -0.534 0.000 1.099 75 A CA 0.697 52.248 52.037 -0.810 0.000 0.786 75 A CB -0.463 18.325 19.000 -0.354 0.000 1.051 75 A HN 1.209 nan 8.150 nan 0.000 0.508 76 N N -0.779 117.682 118.700 -0.398 0.000 2.721 76 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 76 N C 0.073 175.435 175.510 -0.246 0.000 1.072 76 N CA 0.776 53.677 53.050 -0.249 0.000 0.710 76 N CB -0.411 37.981 38.487 -0.158 0.000 0.993 76 N HN 0.638 nan 8.380 nan 0.000 0.547 77 Q N -1.163 118.424 119.800 -0.355 0.000 2.189 77 Q HA 0.178 4.518 4.340 -0.001 0.000 0.223 77 Q C 1.572 177.547 176.000 -0.041 0.000 0.828 77 Q CA 0.868 56.561 55.803 -0.183 0.000 0.967 77 Q CB 1.323 29.979 28.738 -0.136 0.000 1.139 77 Q HN 0.614 nan 8.270 nan 0.000 0.497 78 G N 0.969 109.689 108.800 -0.134 0.000 2.254 78 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.225 78 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.225 78 G C -0.107 174.831 174.900 0.063 0.000 1.003 78 G CA 0.164 45.314 45.100 0.084 0.000 0.622 78 G HN 0.260 nan 8.290 nan 0.000 0.507 79 W N 0.184 121.178 121.300 -0.510 0.000 2.647 79 W HA 0.853 5.512 4.660 -0.001 0.000 0.353 79 W C -0.836 175.218 176.519 -0.775 0.000 1.080 79 W CA -2.205 54.564 57.345 -0.961 0.000 1.208 79 W CB 0.407 29.045 29.460 -1.370 0.000 1.396 79 W HN 0.030 nan 8.180 nan 0.000 0.573 80 Y N 0.450 120.697 120.300 -0.089 0.000 2.576 80 Y HA 0.324 4.873 4.550 -0.001 0.000 0.346 80 Y C -0.423 175.589 175.900 0.187 0.000 1.018 80 Y CA -0.960 57.195 58.100 0.093 0.000 1.050 80 Y CB 2.101 40.721 38.460 0.268 0.000 1.280 80 Y HN 0.415 nan 8.280 nan 0.000 0.474 81 D N 1.131 121.533 120.400 0.004 0.000 2.968 81 D HA 0.275 4.914 4.640 -0.001 0.000 0.301 81 D C -1.003 175.234 176.300 -0.105 0.000 1.226 81 D CA -0.042 53.964 54.000 0.010 0.000 0.746 81 D CB -0.026 40.760 40.800 -0.024 0.000 1.278 81 D HN 0.460 nan 8.370 nan 0.000 0.544 82 I N 1.064 121.588 120.570 -0.077 0.000 2.845 82 I HA 0.004 4.174 4.170 -0.001 0.000 0.296 82 I C 0.358 176.346 176.117 -0.215 0.000 1.216 82 I CA 1.001 62.185 61.300 -0.195 0.000 1.438 82 I CB 0.725 38.463 38.000 -0.436 0.000 1.342 82 I HN 0.183 nan 8.210 nan 0.000 0.577 83 T N 6.386 120.864 114.554 -0.127 0.000 2.824 83 T HA 0.317 4.667 4.350 -0.001 0.000 0.282 83 T C -0.368 174.358 174.700 0.044 0.000 0.993 83 T CA -0.940 61.138 62.100 -0.036 0.000 0.967 83 T CB 1.392 70.278 68.868 0.030 0.000 0.960 83 T HN 0.376 nan 8.240 nan 0.000 0.441 84 K N 1.510 121.900 120.400 -0.016 0.000 2.326 84 K HA 0.280 4.599 4.320 -0.001 0.000 0.275 84 K C 1.346 177.892 176.600 -0.089 0.000 1.018 84 K CA -0.183 56.047 56.287 -0.094 0.000 0.962 84 K CB 0.506 32.645 32.500 -0.602 0.000 0.953 84 K HN 0.731 nan 8.250 nan 0.000 0.475 85 T N -0.766 113.788 114.554 0.001 0.000 3.069 85 T HA 0.127 4.477 4.350 -0.001 0.000 0.252 85 T C 0.289 175.150 174.700 0.267 0.000 1.053 85 T CA -0.447 61.746 62.100 0.155 0.000 0.964 85 T CB -0.391 68.557 68.868 0.134 0.000 1.005 85 T HN 0.584 nan 8.240 nan 0.000 0.532 86 F N 3.025 123.048 119.950 0.122 0.000 3.048 86 F HA -0.206 4.321 4.527 -0.001 0.000 0.269 86 F C 0.976 176.819 175.800 0.072 0.000 0.960 86 F CA 0.421 58.480 58.000 0.098 0.000 0.909 86 F CB -2.440 36.615 39.000 0.092 0.000 0.837 86 F HN 0.459 nan 8.300 nan 0.000 0.768 87 N N 0.522 119.314 118.700 0.153 0.000 2.434 87 N HA 0.234 4.973 4.740 -0.001 0.000 0.196 87 N C 1.596 177.158 175.510 0.087 0.000 1.183 87 N CA 0.894 54.010 53.050 0.110 0.000 0.849 87 N CB 0.360 38.888 38.487 0.069 0.000 0.992 87 N HN 0.727 nan 8.380 nan 0.000 0.460 88 G N 0.165 109.028 108.800 0.104 0.000 2.232 88 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.226 88 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.226 88 G C 0.940 175.871 174.900 0.051 0.000 0.996 88 G CA 0.391 45.537 45.100 0.077 0.000 0.626 88 G HN 0.478 nan 8.290 nan 0.000 0.509 89 K N -0.007 120.412 120.400 0.031 0.000 2.399 89 K HA 0.191 4.511 4.320 -0.001 0.000 0.196 89 K C 1.422 178.006 176.600 -0.027 0.000 1.117 89 K CA 0.819 57.114 56.287 0.012 0.000 0.965 89 K CB 0.359 32.859 32.500 0.001 0.000 0.983 89 K HN 0.385 nan 8.250 nan 0.000 0.531 90 D N 0.078 120.445 120.400 -0.056 0.000 2.369 90 D HA -0.026 4.613 4.640 -0.001 0.000 0.211 90 D C 0.581 176.864 176.300 -0.028 0.000 1.077 90 D CA 0.190 54.145 54.000 -0.075 0.000 0.842 90 D CB 0.112 40.817 40.800 -0.157 0.000 0.947 90 D HN -0.065 nan 8.370 nan 0.000 0.509 91 D N 0.723 121.128 120.400 0.009 0.000 2.170 91 D HA -0.149 4.490 4.640 -0.001 0.000 0.193 91 D C 1.077 177.463 176.300 0.143 0.000 1.004 91 D CA 1.241 55.309 54.000 0.113 0.000 0.860 91 D CB 0.017 40.968 40.800 0.252 0.000 0.931 91 D HN 0.317 nan 8.370 nan 0.000 0.448 92 L N 0.172 121.458 121.223 0.104 0.000 3.110 92 L HA 0.270 4.609 4.340 -0.001 0.000 0.266 92 L C 0.374 177.270 176.870 0.043 0.000 1.257 92 L CA -0.123 54.780 54.840 0.105 0.000 1.038 92 L CB 0.415 42.530 42.059 0.093 0.000 1.395 92 L HN 0.020 nan 8.230 nan 0.000 0.566 93 L N 0.195 121.449 121.223 0.052 0.000 2.848 93 L HA 0.278 4.617 4.340 -0.001 0.000 0.240 93 L C 2.135 179.030 176.870 0.041 0.000 1.232 93 L CA -0.103 54.764 54.840 0.045 0.000 1.031 93 L CB 0.212 42.349 42.059 0.130 0.000 1.338 93 L HN 0.304 nan 8.230 nan 0.000 0.509 94 A N 0.768 123.574 122.820 -0.023 0.000 1.917 94 A HA -0.196 4.124 4.320 -0.001 0.000 0.219 94 A C 2.343 179.787 177.584 -0.233 0.000 1.182 94 A CA 2.075 54.022 52.037 -0.150 0.000 0.633 94 A CB -0.789 18.030 19.000 -0.302 0.000 0.819 94 A HN 0.501 nan 8.150 nan 0.000 0.448 95 G N -0.772 107.889 108.800 -0.233 0.000 2.442 95 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.219 95 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.219 95 G C 1.707 176.426 174.900 -0.301 0.000 1.141 95 G CA 1.527 46.449 45.100 -0.297 0.000 0.763 95 G HN 0.865 nan 8.290 nan 0.000 0.554 96 A N 0.962 123.653 122.820 -0.216 0.000 1.897 96 A HA 0.410 4.730 4.320 -0.001 0.000 0.215 96 A C 2.801 180.436 177.584 0.085 0.000 1.181 96 A CA 1.943 53.905 52.037 -0.125 0.000 0.620 96 A CB -0.688 18.333 19.000 0.034 0.000 0.821 96 A HN 0.726 nan 8.150 nan 0.000 0.443 97 A N -0.836 121.963 122.820 -0.035 0.000 1.902 97 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 97 A C 2.294 179.707 177.584 -0.285 0.000 1.181 97 A CA 2.306 54.092 52.037 -0.420 0.000 0.623 97 A CB -1.262 17.352 19.000 -0.643 0.000 0.818 97 A HN 0.406 nan 8.150 nan 0.000 0.443 98 T N 0.178 114.577 114.554 -0.258 0.000 2.788 98 T HA 0.008 4.357 4.350 -0.001 0.000 0.268 98 T C 2.200 176.751 174.700 -0.248 0.000 1.044 98 T CA 1.486 63.427 62.100 -0.264 0.000 1.139 98 T CB -0.391 68.275 68.868 -0.338 0.000 0.867 98 T HN 0.591 nan 8.240 nan 0.000 0.454 99 A N 1.372 124.052 122.820 -0.234 0.000 1.898 99 A HA 0.144 4.464 4.320 -0.001 0.000 0.216 99 A C 2.634 180.137 177.584 -0.134 0.000 1.181 99 A CA 1.794 53.715 52.037 -0.193 0.000 0.620 99 A CB -1.356 17.526 19.000 -0.197 0.000 0.819 99 A HN 0.501 nan 8.150 nan 0.000 0.442 100 G N 0.074 108.835 108.800 -0.065 0.000 2.440 100 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.218 100 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.218 100 G C 1.438 175.997 174.900 -0.568 0.000 1.154 100 G CA 1.097 46.029 45.100 -0.280 0.000 0.767 100 G HN 0.530 nan 8.290 nan 0.000 0.552 101 N N 0.330 118.849 118.700 -0.303 0.000 2.188 101 N HA -0.033 4.706 4.740 -0.001 0.000 0.184 101 N C 2.343 177.910 175.510 0.095 0.000 1.018 101 N CA 1.000 54.025 53.050 -0.042 0.000 0.858 101 N CB -0.288 38.340 38.487 0.235 0.000 0.989 101 N HN 0.349 nan 8.380 nan 0.000 0.426 102 M N 0.294 119.875 119.600 -0.032 0.000 2.132 102 M HA -0.054 4.425 4.480 -0.001 0.000 0.263 102 M C 2.024 178.418 176.300 0.156 0.000 1.065 102 M CA 1.120 56.446 55.300 0.043 0.000 1.122 102 M CB -0.228 32.301 32.600 -0.118 0.000 1.365 102 M HN 0.038 nan 8.290 nan 0.000 0.411 103 L N -1.077 120.067 121.223 -0.131 0.000 2.093 103 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 103 L C 2.558 179.098 176.870 -0.551 0.000 1.085 103 L CA 0.935 55.592 54.840 -0.305 0.000 0.755 103 L CB -0.929 40.793 42.059 -0.563 0.000 0.904 103 L HN 0.317 nan 8.230 nan 0.000 0.435 104 H N -1.567 117.126 119.070 -0.629 0.000 2.387 104 H HA -0.242 4.314 4.556 -0.001 0.000 0.299 104 H C 1.748 176.885 175.328 -0.318 0.000 1.099 104 H CA 1.467 57.047 56.048 -0.780 0.000 1.315 104 H CB -0.507 28.446 29.762 -1.349 0.000 1.380 104 H HN 0.501 nan 8.280 nan 0.000 0.513 105 W N 0.009 121.320 121.300 0.018 0.000 2.381 105 W HA -0.192 4.468 4.660 -0.001 0.000 0.301 105 W C 2.043 178.733 176.519 0.286 0.000 1.205 105 W CA 0.976 58.523 57.345 0.337 0.000 1.285 105 W CB -0.744 29.011 29.460 0.492 0.000 1.133 105 W HN 0.185 nan 8.180 nan 0.000 0.521 106 W N 0.269 121.632 121.300 0.105 0.000 2.374 106 W HA -0.127 4.532 4.660 -0.001 0.000 0.288 106 W C 2.169 178.702 176.519 0.022 0.000 1.218 106 W CA 2.292 59.588 57.345 -0.083 0.000 1.245 106 W CB -0.864 28.645 29.460 0.081 0.000 1.126 106 W HN -0.070 nan 8.180 nan 0.000 0.545 107 F N 0.159 120.191 119.950 0.136 0.000 2.113 107 F HA -0.268 4.258 4.527 -0.001 0.000 0.297 107 F C 2.280 177.989 175.800 -0.152 0.000 1.103 107 F CA 0.909 58.912 58.000 0.005 0.000 1.248 107 F CB -0.560 38.502 39.000 0.103 0.000 0.999 107 F HN -0.225 nan 8.300 nan 0.000 0.475 108 D N 0.102 120.550 120.400 0.081 0.000 2.092 108 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 108 D C 2.219 178.392 176.300 -0.212 0.000 0.994 108 D CA 1.128 55.108 54.000 -0.035 0.000 0.828 108 D CB -0.613 40.207 40.800 0.033 0.000 0.963 108 D HN 0.221 nan 8.370 nan 0.000 0.450 109 Q N 0.333 119.886 119.800 -0.412 0.000 2.234 109 Q HA -0.051 4.289 4.340 -0.001 0.000 0.206 109 Q C 0.644 176.376 176.000 -0.447 0.000 0.980 109 Q CA 0.809 56.321 55.803 -0.485 0.000 0.869 109 Q CB -0.249 28.014 28.738 -0.792 0.000 0.912 109 Q HN 0.357 nan 8.270 nan 0.000 0.436 110 N N 0.186 118.567 118.700 -0.532 0.000 2.416 110 N HA 0.057 4.797 4.740 -0.001 0.000 0.267 110 N C 0.885 176.069 175.510 -0.543 0.000 1.294 110 N CA -0.071 52.587 53.050 -0.654 0.000 0.891 110 N CB 0.784 38.699 38.487 -0.953 0.000 1.238 110 N HN 0.227 nan 8.380 nan 0.000 0.508 111 K N 1.103 121.299 120.400 -0.340 0.000 2.020 111 K HA -0.201 4.119 4.320 -0.001 0.000 0.212 111 K C 1.083 177.528 176.600 -0.258 0.000 1.050 111 K CA 1.808 57.952 56.287 -0.238 0.000 0.929 111 K CB 0.138 32.548 32.500 -0.151 0.000 0.714 111 K HN -0.044 nan 8.250 nan 0.000 0.443 112 D N -0.349 119.886 120.400 -0.275 0.000 2.183 112 D HA -0.097 4.542 4.640 -0.001 0.000 0.203 112 D C 1.919 178.023 176.300 -0.325 0.000 0.969 112 D CA 0.931 54.788 54.000 -0.239 0.000 0.842 112 D CB 0.193 40.878 40.800 -0.190 0.000 0.957 112 D HN 0.215 nan 8.370 nan 0.000 0.484 113 Q N -0.024 119.426 119.800 -0.584 0.000 2.020 113 Q HA -0.041 4.298 4.340 -0.001 0.000 0.202 113 Q C 2.304 177.896 176.000 -0.680 0.000 0.982 113 Q CA 1.063 56.322 55.803 -0.907 0.000 0.838 113 Q CB -0.195 27.242 28.738 -2.168 0.000 0.899 113 Q HN 0.398 nan 8.270 nan 0.000 0.423 114 I N 0.507 120.681 120.570 -0.659 0.000 2.163 114 I HA -0.329 3.841 4.170 -0.001 0.000 0.243 114 I C 2.390 178.552 176.117 0.075 0.000 1.085 114 I CA 1.318 62.514 61.300 -0.173 0.000 1.347 114 I CB -0.408 37.484 38.000 -0.179 0.000 1.044 114 I HN 0.232 nan 8.210 nan 0.000 0.408 115 K N 1.421 121.792 120.400 -0.048 0.000 2.020 115 K HA -0.231 4.088 4.320 -0.001 0.000 0.212 115 K C 2.316 178.947 176.600 0.052 0.000 1.050 115 K CA 1.776 58.061 56.287 -0.003 0.000 0.929 115 K CB -0.089 32.376 32.500 -0.058 0.000 0.714 115 K HN 0.224 nan 8.250 nan 0.000 0.443 116 R N -0.939 119.582 120.500 0.034 0.000 2.115 116 R HA -0.153 4.187 4.340 -0.001 0.000 0.230 116 R C 2.360 178.767 176.300 0.178 0.000 1.111 116 R CA 1.545 57.685 56.100 0.067 0.000 0.976 116 R CB -0.413 29.905 30.300 0.030 0.000 0.870 116 R HN 0.388 nan 8.270 nan 0.000 0.445 117 Y N 1.405 121.805 120.300 0.166 0.000 2.163 117 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 117 Y C 1.907 178.013 175.900 0.343 0.000 1.136 117 Y CA 1.406 59.724 58.100 0.365 0.000 1.147 117 Y CB -0.066 38.725 38.460 0.553 0.000 0.987 117 Y HN -0.075 nan 8.280 nan 0.000 0.509 118 L N 0.084 121.583 121.223 0.460 0.000 2.093 118 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 118 L C 2.256 179.180 176.870 0.089 0.000 1.085 118 L CA 1.662 56.659 54.840 0.262 0.000 0.755 118 L CB -0.548 41.633 42.059 0.202 0.000 0.904 118 L HN 0.310 nan 8.230 nan 0.000 0.435 119 E N 0.071 120.309 120.200 0.064 0.000 2.150 119 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 119 E C 1.874 178.441 176.600 -0.055 0.000 0.985 119 E CA 1.072 57.471 56.400 -0.001 0.000 0.814 119 E CB 0.023 29.721 29.700 -0.003 0.000 0.752 119 E HN 0.551 nan 8.360 nan 0.000 0.466 120 E N -0.386 119.762 120.200 -0.085 0.000 2.385 120 E HA -0.023 4.327 4.350 -0.001 0.000 0.194 120 E C -0.020 176.272 176.600 -0.514 0.000 1.013 120 E CA 0.407 56.648 56.400 -0.265 0.000 0.866 120 E CB 0.286 29.822 29.700 -0.274 0.000 0.832 120 E HN 0.296 nan 8.360 nan 0.000 0.500 121 H N -0.809 118.130 119.070 -0.219 0.000 2.348 121 H HA 0.161 4.717 4.556 -0.001 0.000 0.232 121 H C -2.102 173.145 175.328 -0.136 0.000 1.419 121 H CA -1.744 54.164 56.048 -0.234 0.000 1.416 121 H CB 0.861 30.349 29.762 -0.456 0.000 1.510 121 H HN 0.035 nan 8.280 nan 0.000 0.507 122 P HA -0.239 nan 4.420 nan 0.000 0.217 122 P C 1.661 178.952 177.300 -0.015 0.000 1.148 122 P CA 1.166 64.252 63.100 -0.024 0.000 0.828 122 P CB 0.415 32.091 31.700 -0.039 0.000 0.783 123 E N -0.134 120.061 120.200 -0.008 0.000 2.510 123 E HA -0.187 4.163 4.350 -0.001 0.000 0.202 123 E C 0.974 177.568 176.600 -0.010 0.000 1.072 123 E CA 1.095 57.491 56.400 -0.007 0.000 0.883 123 E CB -0.366 29.334 29.700 -0.000 0.000 0.818 123 E HN 0.169 nan 8.360 nan 0.000 0.548 124 K N 0.173 120.570 120.400 -0.005 0.000 2.391 124 K HA 0.063 4.383 4.320 -0.001 0.000 0.197 124 K C 1.836 178.397 176.600 -0.065 0.000 1.087 124 K CA 0.137 56.408 56.287 -0.026 0.000 1.012 124 K CB 0.234 32.754 32.500 0.033 0.000 0.925 124 K HN 0.207 nan 8.250 nan 0.000 0.547 125 Q N 1.155 120.926 119.800 -0.048 0.000 2.291 125 Q HA -0.065 4.274 4.340 -0.001 0.000 0.206 125 Q C -0.371 175.546 176.000 -0.137 0.000 0.976 125 Q CA 1.277 57.027 55.803 -0.087 0.000 0.875 125 Q CB 0.381 29.080 28.738 -0.065 0.000 0.927 125 Q HN 0.053 nan 8.270 nan 0.000 0.450 126 K N 0.219 120.561 120.400 -0.096 0.000 2.426 126 K HA 0.477 4.796 4.320 -0.001 0.000 0.251 126 K C -1.219 175.359 176.600 -0.036 0.000 0.941 126 K CA -0.618 55.614 56.287 -0.090 0.000 0.808 126 K CB 2.176 34.634 32.500 -0.070 0.000 1.265 126 K HN -0.008 nan 8.250 nan 0.000 0.432 127 I N 2.892 123.462 120.570 -0.001 0.000 2.359 127 I HA 0.229 4.398 4.170 -0.001 0.000 0.284 127 I C -0.682 175.479 176.117 0.072 0.000 1.018 127 I CA -0.731 60.590 61.300 0.035 0.000 1.173 127 I CB 0.977 39.004 38.000 0.046 0.000 1.326 127 I HN 0.421 nan 8.210 nan 0.000 0.462 128 N N 6.998 125.743 118.700 0.076 0.000 2.370 128 N HA 0.454 5.193 4.740 -0.001 0.000 0.303 128 N C -1.251 174.380 175.510 0.203 0.000 1.103 128 N CA -0.373 52.746 53.050 0.115 0.000 0.848 128 N CB 2.821 41.350 38.487 0.071 0.000 1.235 128 N HN 0.489 nan 8.380 nan 0.000 0.496 129 F N 2.116 122.079 119.950 0.021 0.000 2.500 129 F HA 0.165 4.691 4.527 -0.001 0.000 0.349 129 F C 0.430 176.235 175.800 0.009 0.000 1.127 129 F CA -0.842 57.167 58.000 0.015 0.000 0.998 129 F CB 0.588 39.599 39.000 0.019 0.000 1.237 129 F HN 0.483 nan 8.300 nan 0.000 0.439 130 N N 4.694 123.501 118.700 0.179 0.000 2.686 130 N HA -0.218 4.522 4.740 -0.001 0.000 0.261 130 N C 0.618 176.083 175.510 -0.074 0.000 1.001 130 N CA 1.586 54.612 53.050 -0.040 0.000 0.764 130 N CB -0.919 37.416 38.487 -0.253 0.000 0.898 130 N HN 1.247 nan 8.380 nan 0.000 0.544 131 G N -0.657 108.138 108.800 -0.008 0.000 2.284 131 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.247 131 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.247 131 G C -0.112 174.781 174.900 -0.011 0.000 1.012 131 G CA 0.515 45.605 45.100 -0.016 0.000 0.618 131 G HN 0.829 nan 8.290 nan 0.000 0.521 132 E N 1.077 121.267 120.200 -0.017 0.000 2.197 132 E HA 0.507 4.856 4.350 -0.001 0.000 0.281 132 E C 0.256 176.893 176.600 0.062 0.000 0.995 132 E CA -0.588 55.816 56.400 0.007 0.000 0.808 132 E CB 0.511 30.198 29.700 -0.023 0.000 1.093 132 E HN 0.390 nan 8.360 nan 0.000 0.394 133 Q N 5.043 124.875 119.800 0.053 0.000 2.296 133 Q HA 0.049 4.388 4.340 -0.001 0.000 0.262 133 Q C 0.315 176.380 176.000 0.109 0.000 0.981 133 Q CA -0.162 55.680 55.803 0.065 0.000 0.905 133 Q CB 0.788 29.544 28.738 0.030 0.000 1.186 133 Q HN 0.720 nan 8.270 nan 0.000 0.399 134 M N 3.649 123.340 119.600 0.152 0.000 2.615 134 M HA 0.223 4.702 4.480 -0.001 0.000 0.262 134 M C -0.352 176.111 176.300 0.272 0.000 1.198 134 M CA 0.569 56.012 55.300 0.239 0.000 1.165 134 M CB 0.218 33.001 32.600 0.304 0.000 1.310 134 M HN 0.559 nan 8.290 nan 0.000 0.494 135 F N 0.453 120.339 119.950 -0.107 0.000 2.641 135 F HA 0.420 4.946 4.527 -0.001 0.000 0.308 135 F C -1.752 173.947 175.800 -0.168 0.000 1.105 135 F CA -1.637 56.202 58.000 -0.269 0.000 0.964 135 F CB 1.501 40.010 39.000 -0.818 0.000 1.294 135 F HN -0.106 nan 8.300 nan 0.000 0.442 136 D N 4.397 124.245 120.400 -0.920 0.000 2.358 136 D HA 0.137 4.776 4.640 -0.001 0.000 0.253 136 D C 0.569 176.264 176.300 -1.008 0.000 1.288 136 D CA -0.042 53.542 54.000 -0.693 0.000 0.950 136 D CB 1.981 42.572 40.800 -0.349 0.000 1.197 136 D HN 0.519 nan 8.370 nan 0.000 0.550 137 V N 5.079 124.454 119.914 -0.898 0.000 2.439 137 V HA -0.250 3.870 4.120 -0.001 0.000 0.253 137 V C 2.005 177.905 176.094 -0.325 0.000 1.074 137 V CA 1.753 63.735 62.300 -0.529 0.000 1.076 137 V CB -0.193 31.538 31.823 -0.152 0.000 0.664 137 V HN 0.422 nan 8.190 nan 0.000 0.461 138 K N -0.142 120.094 120.400 -0.273 0.000 2.057 138 K HA -0.182 4.138 4.320 -0.001 0.000 0.207 138 K C 2.055 178.546 176.600 -0.182 0.000 1.049 138 K CA 2.018 58.193 56.287 -0.187 0.000 0.931 138 K CB -0.415 32.001 32.500 -0.140 0.000 0.714 138 K HN 0.673 nan 8.250 nan 0.000 0.440 139 E N 0.526 120.595 120.200 -0.219 0.000 2.051 139 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 139 E C 2.066 178.598 176.600 -0.114 0.000 0.991 139 E CA 1.106 57.413 56.400 -0.155 0.000 0.799 139 E CB -0.133 29.474 29.700 -0.155 0.000 0.748 139 E HN 0.289 nan 8.360 nan 0.000 0.449 140 A N 1.429 124.179 122.820 -0.117 0.000 1.873 140 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 140 A C 2.205 179.828 177.584 0.064 0.000 1.193 140 A CA 1.493 53.597 52.037 0.111 0.000 0.629 140 A CB -0.792 18.442 19.000 0.389 0.000 0.826 140 A HN 0.170 nan 8.150 nan 0.000 0.447 141 I N -0.136 120.388 120.570 -0.076 0.000 2.226 141 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 141 I C 1.611 177.669 176.117 -0.098 0.000 1.100 141 I CA 1.574 62.793 61.300 -0.135 0.000 1.374 141 I CB -0.487 37.347 38.000 -0.276 0.000 1.057 141 I HN 0.269 nan 8.210 nan 0.000 0.413 142 D N 0.101 120.432 120.400 -0.114 0.000 2.269 142 D HA -0.099 4.540 4.640 -0.001 0.000 0.208 142 D C 1.894 178.079 176.300 -0.192 0.000 0.963 142 D CA 1.682 55.615 54.000 -0.112 0.000 0.864 142 D CB -0.090 40.657 40.800 -0.089 0.000 0.936 142 D HN 0.428 nan 8.370 nan 0.000 0.505 143 T N -2.090 112.305 114.554 -0.265 0.000 3.085 143 T HA 0.085 4.435 4.350 -0.001 0.000 0.264 143 T C 1.502 175.921 174.700 -0.469 0.000 1.019 143 T CA -0.387 61.348 62.100 -0.609 0.000 0.910 143 T CB 0.203 68.807 68.868 -0.440 0.000 1.059 143 T HN 0.172 nan 8.240 nan 0.000 0.542 144 K N 1.787 122.001 120.400 -0.311 0.000 2.218 144 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 144 K C 1.362 177.862 176.600 -0.167 0.000 1.046 144 K CA 1.608 57.557 56.287 -0.565 0.000 0.933 144 K CB -0.515 31.688 32.500 -0.495 0.000 0.728 144 K HN 0.171 nan 8.250 nan 0.000 0.454 145 N N 0.606 119.346 118.700 0.067 0.000 2.494 145 N HA -0.038 4.701 4.740 -0.001 0.000 0.182 145 N C -0.403 175.348 175.510 0.402 0.000 1.076 145 N CA 0.487 53.722 53.050 0.310 0.000 0.908 145 N CB -0.157 38.469 38.487 0.232 0.000 0.967 145 N HN 0.326 nan 8.380 nan 0.000 0.449 146 H N 1.049 120.192 119.070 0.123 0.000 2.819 146 H HA 0.144 4.699 4.556 -0.001 0.000 0.303 146 H C 1.161 176.528 175.328 0.066 0.000 1.058 146 H CA 0.038 56.144 56.048 0.097 0.000 1.471 146 H CB 0.701 30.520 29.762 0.095 0.000 1.480 146 H HN 0.150 nan 8.280 nan 0.000 0.517 147 Q N 1.993 121.843 119.800 0.084 0.000 2.083 147 Q HA -0.027 4.313 4.340 -0.001 0.000 0.198 147 Q C 1.286 177.324 176.000 0.063 0.000 0.969 147 Q CA 1.098 56.877 55.803 -0.040 0.000 0.838 147 Q CB 0.264 28.903 28.738 -0.164 0.000 0.900 147 Q HN 0.553 nan 8.270 nan 0.000 0.436 148 L N 0.244 121.530 121.223 0.106 0.000 2.408 148 L HA 0.011 4.351 4.340 -0.001 0.000 0.215 148 L C 0.602 177.588 176.870 0.194 0.000 1.081 148 L CA 0.405 55.329 54.840 0.141 0.000 0.840 148 L CB 0.388 42.508 42.059 0.103 0.000 1.002 148 L HN 0.210 nan 8.230 nan 0.000 0.468 149 D N -1.197 119.333 120.400 0.215 0.000 2.720 149 D HA 0.043 4.682 4.640 -0.001 0.000 0.285 149 D C 0.247 176.713 176.300 0.276 0.000 1.359 149 D CA -0.167 53.970 54.000 0.229 0.000 0.818 149 D CB -0.189 40.720 40.800 0.182 0.000 1.108 149 D HN 0.064 nan 8.370 nan 0.000 0.474 150 S N -0.176 115.701 115.700 0.295 0.000 2.560 150 S HA 0.103 4.572 4.470 -0.001 0.000 0.284 150 S C 1.186 175.928 174.600 0.237 0.000 1.327 150 S CA -0.413 57.933 58.200 0.244 0.000 1.055 150 S CB 2.213 65.609 63.200 0.326 0.000 0.868 150 S HN -0.092 nan 8.310 nan 0.000 0.506 151 K N 1.086 121.600 120.400 0.189 0.000 2.147 151 K HA 0.034 4.354 4.320 -0.001 0.000 0.205 151 K C 1.683 178.489 176.600 0.344 0.000 1.049 151 K CA 0.976 57.401 56.287 0.230 0.000 0.936 151 K CB -0.713 31.879 32.500 0.152 0.000 0.722 151 K HN 0.656 nan 8.250 nan 0.000 0.446 152 L N -0.276 121.142 121.223 0.324 0.000 1.994 152 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 152 L C 1.950 178.666 176.870 -0.256 0.000 1.071 152 L CA 1.698 56.589 54.840 0.085 0.000 0.745 152 L CB -0.686 41.391 42.059 0.029 0.000 0.892 152 L HN 0.264 nan 8.230 nan 0.000 0.431 153 F N 0.013 119.839 119.950 -0.206 0.000 2.234 153 F HA -0.199 4.328 4.527 -0.001 0.000 0.299 153 F C 2.505 178.325 175.800 0.033 0.000 1.087 153 F CA 1.329 59.267 58.000 -0.103 0.000 1.340 153 F CB 0.093 39.099 39.000 0.010 0.000 1.031 153 F HN 0.339 nan 8.300 nan 0.000 0.500 154 E N -0.512 119.735 120.200 0.078 0.000 2.110 154 E HA -0.312 4.038 4.350 -0.001 0.000 0.193 154 E C 2.069 178.697 176.600 0.048 0.000 0.988 154 E CA 1.390 57.805 56.400 0.025 0.000 0.804 154 E CB -0.492 29.281 29.700 0.123 0.000 0.745 154 E HN 0.605 nan 8.360 nan 0.000 0.458 155 Y N 0.420 120.708 120.300 -0.020 0.000 2.200 155 Y HA -0.170 4.380 4.550 -0.001 0.000 0.290 155 Y C 1.700 177.586 175.900 -0.022 0.000 1.137 155 Y CA 1.659 59.736 58.100 -0.039 0.000 1.163 155 Y CB -0.590 37.752 38.460 -0.197 0.000 0.988 155 Y HN 0.075 nan 8.280 nan 0.000 0.518 156 F N 1.133 120.922 119.950 -0.268 0.000 2.102 156 F HA -0.269 4.257 4.527 -0.001 0.000 0.298 156 F C 2.494 178.101 175.800 -0.323 0.000 1.105 156 F CA 1.409 59.211 58.000 -0.331 0.000 1.239 156 F CB -0.237 38.790 39.000 0.045 0.000 0.991 156 F HN 0.113 nan 8.300 nan 0.000 0.474 157 K N -0.047 120.239 120.400 -0.189 0.000 2.167 157 K HA -0.098 4.221 4.320 -0.001 0.000 0.203 157 K C 1.360 177.870 176.600 -0.150 0.000 1.052 157 K CA 1.279 57.426 56.287 -0.232 0.000 0.956 157 K CB -0.158 32.080 32.500 -0.437 0.000 0.735 157 K HN 0.147 nan 8.250 nan 0.000 0.451 158 E N 0.630 120.746 120.200 -0.140 0.000 2.216 158 E HA 0.027 4.377 4.350 -0.001 0.000 0.192 158 E C 1.465 177.989 176.600 -0.128 0.000 0.973 158 E CA 0.691 57.041 56.400 -0.085 0.000 0.851 158 E CB 0.406 30.096 29.700 -0.017 0.000 0.804 158 E HN 0.297 nan 8.360 nan 0.000 0.477 159 K N -0.027 120.227 120.400 -0.244 0.000 2.362 159 K HA 0.322 4.641 4.320 -0.001 0.000 0.203 159 K C 2.007 178.288 176.600 -0.531 0.000 1.198 159 K CA 0.812 56.922 56.287 -0.295 0.000 0.908 159 K CB -0.277 32.151 32.500 -0.119 0.000 1.236 159 K HN -0.003 nan 8.250 nan 0.000 0.487 160 A N 1.246 123.506 122.820 -0.932 0.000 1.841 160 A HA -0.009 4.311 4.320 -0.001 0.000 0.214 160 A C 0.598 177.522 177.584 -1.100 0.000 1.195 160 A CA 1.265 52.574 52.037 -1.213 0.000 0.611 160 A CB -0.403 17.542 19.000 -1.759 0.000 0.835 160 A HN 0.215 nan 8.150 nan 0.000 0.443 161 F N -1.242 118.534 119.950 -0.289 0.000 2.597 161 F HA 0.368 4.894 4.527 -0.001 0.000 0.336 161 F C -2.183 173.518 175.800 -0.165 0.000 1.432 161 F CA -2.257 55.610 58.000 -0.222 0.000 1.120 161 F CB 0.595 39.458 39.000 -0.229 0.000 1.253 161 F HN 0.092 nan 8.300 nan 0.000 0.546 162 P HA -0.138 nan 4.420 nan 0.000 0.216 162 P C 0.858 178.306 177.300 0.246 0.000 1.153 162 P CA 1.649 64.737 63.100 -0.020 0.000 0.848 162 P CB 0.038 31.609 31.700 -0.216 0.000 0.787 163 Y N -1.290 118.996 120.300 -0.023 0.000 2.583 163 Y HA 0.215 4.764 4.550 -0.001 0.000 0.294 163 Y C 1.716 177.591 175.900 -0.042 0.000 1.170 163 Y CA -0.659 57.421 58.100 -0.033 0.000 1.265 163 Y CB -0.222 38.219 38.460 -0.031 0.000 1.119 163 Y HN -0.103 nan 8.280 nan 0.000 0.522 164 L N -1.143 120.147 121.223 0.112 0.000 2.209 164 L HA -0.113 4.227 4.340 -0.001 0.000 0.207 164 L C 2.117 178.977 176.870 -0.016 0.000 1.094 164 L CA 0.694 55.547 54.840 0.022 0.000 0.790 164 L CB -0.228 41.816 42.059 -0.025 0.000 0.932 164 L HN 0.169 nan 8.230 nan 0.000 0.447 165 S N -0.592 115.106 115.700 -0.002 0.000 2.402 165 S HA -0.137 4.332 4.470 -0.001 0.000 0.229 165 S C 1.993 176.512 174.600 -0.136 0.000 1.021 165 S CA 1.615 59.800 58.200 -0.025 0.000 0.974 165 S CB -0.169 63.039 63.200 0.013 0.000 0.800 165 S HN 0.424 nan 8.310 nan 0.000 0.484 166 T N 2.172 116.640 114.554 -0.143 0.000 2.746 166 T HA -0.040 4.310 4.350 -0.001 0.000 0.267 166 T C 1.304 175.782 174.700 -0.371 0.000 1.039 166 T CA 1.020 62.963 62.100 -0.261 0.000 1.142 166 T CB -0.179 68.563 68.868 -0.210 0.000 0.866 166 T HN 0.367 nan 8.240 nan 0.000 0.444 167 K N 0.850 121.134 120.400 -0.193 0.000 2.589 167 K HA 0.044 4.363 4.320 -0.001 0.000 0.204 167 K C -0.312 176.262 176.600 -0.044 0.000 1.029 167 K CA -0.106 56.114 56.287 -0.112 0.000 1.177 167 K CB -0.069 32.411 32.500 -0.034 0.000 0.902 167 K HN 0.401 nan 8.250 nan 0.000 0.501 168 H N -0.186 118.888 119.070 0.006 0.000 2.636 168 H HA -0.216 4.340 4.556 -0.001 0.000 0.312 168 H C -0.405 174.922 175.328 -0.002 0.000 1.106 168 H CA 0.860 56.916 56.048 0.013 0.000 1.139 168 H CB -1.756 28.015 29.762 0.016 0.000 1.423 168 H HN 0.258 nan 8.280 nan 0.000 0.407 169 L N -1.279 119.966 121.223 0.036 0.000 2.376 169 L HA 0.702 5.041 4.340 -0.001 0.000 0.258 169 L C 1.117 177.934 176.870 -0.088 0.000 1.013 169 L CA -0.432 54.391 54.840 -0.029 0.000 0.822 169 L CB 2.526 44.547 42.059 -0.064 0.000 1.388 169 L HN 0.216 nan 8.230 nan 0.000 0.413 170 G N -0.088 108.612 108.800 -0.167 0.000 3.119 170 G HA2 0.686 4.645 3.960 -0.001 0.000 0.206 170 G HA3 0.686 4.645 3.960 -0.001 0.000 0.206 170 G C -1.559 173.102 174.900 -0.398 0.000 1.313 170 G CA -0.473 44.486 45.100 -0.235 0.000 1.010 170 G HN 0.385 nan 8.290 nan 0.000 0.578 171 V N -1.118 118.512 119.914 -0.472 0.000 3.159 171 V HA 0.723 4.843 4.120 -0.001 0.000 0.308 171 V C -1.580 174.230 176.094 -0.474 0.000 1.190 171 V CA -1.193 60.758 62.300 -0.580 0.000 1.037 171 V CB 2.038 33.417 31.823 -0.741 0.000 1.060 171 V HN 0.569 nan 8.190 nan 0.000 0.437 172 F N 3.944 123.608 119.950 -0.477 0.000 2.422 172 F HA 0.424 4.950 4.527 -0.001 0.000 0.333 172 F C -1.345 174.038 175.800 -0.696 0.000 1.095 172 F CA -1.939 55.672 58.000 -0.649 0.000 1.038 172 F CB 2.229 40.868 39.000 -0.600 0.000 1.156 172 F HN 0.410 nan 8.300 nan 0.000 0.483 173 P HA -0.261 nan 4.420 nan 0.000 0.216 173 P C 1.004 178.086 177.300 -0.363 0.000 1.157 173 P CA 1.920 64.670 63.100 -0.582 0.000 0.880 173 P CB 0.023 31.251 31.700 -0.786 0.000 0.791 174 D N -1.503 118.708 120.400 -0.315 0.000 2.097 174 D HA -0.226 4.413 4.640 -0.001 0.000 0.195 174 D C 1.744 178.036 176.300 -0.013 0.000 0.989 174 D CA 1.753 55.693 54.000 -0.101 0.000 0.827 174 D CB -1.664 39.136 40.800 0.000 0.000 0.966 174 D HN 0.378 nan 8.370 nan 0.000 0.456 175 H N -0.101 118.915 119.070 -0.091 0.000 2.353 175 H HA -0.037 4.519 4.556 -0.001 0.000 0.300 175 H C 2.306 177.583 175.328 -0.086 0.000 1.090 175 H CA 1.055 57.051 56.048 -0.087 0.000 1.327 175 H CB 0.251 29.945 29.762 -0.113 0.000 1.383 175 H HN -0.002 nan 8.280 nan 0.000 0.508 176 V N 1.037 120.924 119.914 -0.046 0.000 2.295 176 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 176 V C 2.354 178.469 176.094 0.035 0.000 1.049 176 V CA 1.776 64.021 62.300 -0.092 0.000 1.024 176 V CB -0.400 31.217 31.823 -0.343 0.000 0.648 176 V HN 0.363 nan 8.190 nan 0.000 0.447 177 I N 0.053 120.617 120.570 -0.011 0.000 2.252 177 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 177 I C 2.246 178.409 176.117 0.078 0.000 1.102 177 I CA 1.491 62.801 61.300 0.016 0.000 1.385 177 I CB -0.542 37.399 38.000 -0.099 0.000 1.064 177 I HN 0.292 nan 8.210 nan 0.000 0.414 178 D N 0.481 120.930 120.400 0.081 0.000 2.182 178 D HA -0.218 4.421 4.640 -0.001 0.000 0.201 178 D C 2.056 178.498 176.300 0.236 0.000 0.986 178 D CA 1.261 55.360 54.000 0.165 0.000 0.847 178 D CB -0.162 40.711 40.800 0.121 0.000 0.942 178 D HN 0.364 nan 8.370 nan 0.000 0.467 179 M N -0.751 118.967 119.600 0.197 0.000 2.160 179 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 179 M C 2.082 178.501 176.300 0.199 0.000 1.073 179 M CA 0.995 56.405 55.300 0.184 0.000 1.142 179 M CB -0.155 32.550 32.600 0.174 0.000 1.358 179 M HN -0.075 nan 8.290 nan 0.000 0.422 180 F N 1.224 121.241 119.950 0.112 0.000 2.102 180 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 180 F C 1.804 177.687 175.800 0.138 0.000 1.105 180 F CA 1.828 59.920 58.000 0.153 0.000 1.239 180 F CB -0.043 39.098 39.000 0.235 0.000 0.991 180 F HN 0.102 nan 8.300 nan 0.000 0.474 181 I N -0.148 120.551 120.570 0.216 0.000 2.272 181 I HA -0.225 3.945 4.170 -0.001 0.000 0.235 181 I C 1.670 177.842 176.117 0.091 0.000 1.071 181 I CA 1.347 62.716 61.300 0.115 0.000 1.374 181 I CB -0.632 37.268 38.000 -0.166 0.000 1.121 181 I HN 0.060 nan 8.210 nan 0.000 0.420 182 N N 0.524 119.274 118.700 0.084 0.000 2.300 182 N HA 0.020 4.760 4.740 -0.001 0.000 0.179 182 N C 1.251 176.709 175.510 -0.085 0.000 1.016 182 N CA 1.263 54.333 53.050 0.033 0.000 0.876 182 N CB 0.079 38.607 38.487 0.070 0.000 0.979 182 N HN 0.508 nan 8.380 nan 0.000 0.432 183 G N -1.320 107.467 108.800 -0.021 0.000 2.159 183 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.227 183 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.227 183 G C -0.434 174.437 174.900 -0.049 0.000 0.986 183 G CA -0.480 44.590 45.100 -0.051 0.000 0.651 183 G HN 0.328 nan 8.290 nan 0.000 0.523 184 Y N 1.741 122.045 120.300 0.007 0.000 2.810 184 Y HA 0.180 4.729 4.550 -0.001 0.000 0.332 184 Y C 1.738 177.623 175.900 -0.026 0.000 1.243 184 Y CA 0.150 58.243 58.100 -0.010 0.000 1.537 184 Y CB 0.403 38.856 38.460 -0.011 0.000 1.265 184 Y HN 0.189 nan 8.280 nan 0.000 0.572 185 R N 3.974 124.542 120.500 0.113 0.000 2.484 185 R HA 0.099 4.439 4.340 -0.001 0.000 0.293 185 R C -0.636 175.667 176.300 0.005 0.000 1.023 185 R CA -0.280 55.842 56.100 0.037 0.000 1.037 185 R CB 0.257 30.563 30.300 0.010 0.000 0.951 185 R HN 0.581 nan 8.270 nan 0.000 0.418 186 L N 2.593 123.810 121.223 -0.009 0.000 2.255 186 L HA 0.171 4.510 4.340 -0.001 0.000 0.289 186 L C -0.180 176.641 176.870 -0.081 0.000 1.046 186 L CA -0.008 54.795 54.840 -0.061 0.000 0.816 186 L CB 1.271 43.346 42.059 0.028 0.000 1.197 186 L HN 0.536 nan 8.230 nan 0.000 0.427 187 S N 4.250 119.863 115.700 -0.146 0.000 2.480 187 S HA 0.350 4.819 4.470 -0.001 0.000 0.286 187 S C 1.112 175.634 174.600 -0.129 0.000 1.180 187 S CA -0.716 57.416 58.200 -0.114 0.000 1.075 187 S CB 1.013 64.150 63.200 -0.106 0.000 0.996 187 S HN 0.758 nan 8.310 nan 0.000 0.487 188 L N 4.001 125.166 121.223 -0.096 0.000 2.275 188 L HA -0.017 4.322 4.340 -0.001 0.000 0.215 188 L C 2.158 178.957 176.870 -0.118 0.000 1.119 188 L CA 0.902 55.673 54.840 -0.115 0.000 0.790 188 L CB -0.546 41.464 42.059 -0.081 0.000 0.919 188 L HN 0.647 nan 8.230 nan 0.000 0.443 189 T N -1.896 112.610 114.554 -0.080 0.000 3.031 189 T HA -0.037 4.313 4.350 -0.001 0.000 0.254 189 T C 0.883 175.566 174.700 -0.028 0.000 1.060 189 T CA -0.034 62.038 62.100 -0.047 0.000 1.135 189 T CB -0.272 68.584 68.868 -0.020 0.000 0.896 189 T HN 0.155 nan 8.240 nan 0.000 0.472 190 N N 2.306 120.977 118.700 -0.049 0.000 2.418 190 N HA -0.116 4.623 4.740 -0.001 0.000 0.277 190 N C 0.389 175.936 175.510 0.062 0.000 1.317 190 N CA 0.321 53.364 53.050 -0.013 0.000 0.922 190 N CB -0.008 38.421 38.487 -0.096 0.000 1.194 190 N HN 0.168 nan 8.380 nan 0.000 0.485 191 H N 2.023 121.126 119.070 0.055 0.000 2.524 191 H HA 0.287 4.843 4.556 -0.001 0.000 0.280 191 H C 0.391 175.800 175.328 0.135 0.000 1.018 191 H CA 0.260 56.362 56.048 0.090 0.000 1.165 191 H CB -0.009 29.779 29.762 0.043 0.000 1.411 191 H HN 0.613 nan 8.280 nan 0.000 0.569 192 G N 0.364 109.317 108.800 0.255 0.000 2.685 192 G HA2 0.405 4.364 3.960 -0.001 0.000 0.298 192 G HA3 0.405 4.364 3.960 -0.001 0.000 0.298 192 G C -2.744 172.296 174.900 0.234 0.000 1.277 192 G CA -1.561 43.652 45.100 0.189 0.000 0.986 192 G HN -0.049 nan 8.290 nan 0.000 0.487 193 P HA 0.126 nan 4.420 nan 0.000 0.269 193 P C 0.159 177.506 177.300 0.077 0.000 1.211 193 P CA 0.197 63.359 63.100 0.103 0.000 0.781 193 P CB 0.308 31.995 31.700 -0.022 0.000 0.877 194 T N 3.696 118.257 114.554 0.012 0.000 2.769 194 T HA 0.180 4.530 4.350 -0.001 0.000 0.293 194 T C -2.083 172.473 174.700 -0.241 0.000 0.931 194 T CA -0.685 61.306 62.100 -0.183 0.000 1.139 194 T CB -0.622 68.042 68.868 -0.340 0.000 0.881 194 T HN 0.278 nan 8.240 nan 0.000 0.532 195 P HA 0.121 nan 4.420 nan 0.000 0.267 195 P C -0.366 176.850 177.300 -0.140 0.000 1.209 195 P CA -0.320 62.715 63.100 -0.107 0.000 0.763 195 P CB 0.394 32.069 31.700 -0.041 0.000 0.816 196 V N 5.303 125.165 119.914 -0.087 0.000 2.055 196 V HA 0.056 4.176 4.120 -0.001 0.000 0.248 196 V C 0.657 176.829 176.094 0.131 0.000 1.476 196 V CA 0.571 62.879 62.300 0.014 0.000 1.417 196 V CB -1.591 30.246 31.823 0.023 0.000 1.465 196 V HN 0.494 nan 8.190 nan 0.000 0.502 197 K N 2.005 122.536 120.400 0.218 0.000 2.400 197 K HA 0.632 4.952 4.320 -0.001 0.000 0.246 197 K C -0.496 176.213 176.600 0.182 0.000 0.995 197 K CA -0.963 55.419 56.287 0.158 0.000 0.840 197 K CB 2.439 34.998 32.500 0.098 0.000 1.293 197 K HN 0.388 nan 8.250 nan 0.000 0.445 198 E N 0.215 120.466 120.200 0.084 0.000 2.343 198 E HA 0.474 4.824 4.350 -0.001 0.000 0.269 198 E C -0.049 176.561 176.600 0.017 0.000 1.047 198 E CA -0.589 55.827 56.400 0.026 0.000 0.874 198 E CB 1.404 31.110 29.700 0.010 0.000 1.033 198 E HN 0.724 nan 8.360 nan 0.000 0.409 199 G N 0.475 109.260 108.800 -0.025 0.000 2.488 199 G HA2 0.267 4.226 3.960 -0.001 0.000 0.301 199 G HA3 0.267 4.226 3.960 -0.001 0.000 0.301 199 G C -0.919 173.953 174.900 -0.046 0.000 1.339 199 G CA -0.648 44.441 45.100 -0.018 0.000 0.803 199 G HN 0.496 nan 8.290 nan 0.000 0.482 200 S N -0.801 114.878 115.700 -0.035 0.000 2.592 200 S HA 0.498 4.968 4.470 -0.001 0.000 0.271 200 S C 0.235 174.800 174.600 -0.058 0.000 1.326 200 S CA -0.199 57.975 58.200 -0.043 0.000 1.024 200 S CB 1.191 64.371 63.200 -0.032 0.000 0.921 200 S HN 0.979 nan 8.310 nan 0.000 0.527 201 K N 0.988 121.349 120.400 -0.065 0.000 2.249 201 K HA 0.198 4.517 4.320 -0.001 0.000 0.280 201 K C -0.493 176.073 176.600 -0.057 0.000 1.033 201 K CA -0.564 55.679 56.287 -0.073 0.000 0.946 201 K CB 0.587 33.042 32.500 -0.075 0.000 1.005 201 K HN 0.559 nan 8.250 nan 0.000 0.469 202 D N 4.385 124.758 120.400 -0.045 0.000 2.434 202 D HA 0.028 4.667 4.640 -0.001 0.000 0.252 202 D C -1.538 174.729 176.300 -0.054 0.000 1.185 202 D CA -1.934 52.042 54.000 -0.040 0.000 0.886 202 D CB 1.265 42.059 40.800 -0.010 0.000 1.148 202 D HN 0.412 nan 8.370 nan 0.000 0.483 203 P HA -0.099 nan 4.420 nan 0.000 0.222 203 P C 0.816 178.078 177.300 -0.063 0.000 1.142 203 P CA 1.017 64.061 63.100 -0.094 0.000 0.788 203 P CB 0.213 31.816 31.700 -0.162 0.000 0.767 204 R N -1.491 118.982 120.500 -0.046 0.000 2.297 204 R HA 0.267 4.607 4.340 -0.001 0.000 0.197 204 R C 1.447 177.810 176.300 0.106 0.000 0.943 204 R CA 0.595 56.718 56.100 0.039 0.000 1.038 204 R CB 0.008 30.253 30.300 -0.091 0.000 0.957 204 R HN 0.256 nan 8.270 nan 0.000 0.484 205 G N -1.798 107.013 108.800 0.018 0.000 3.100 205 G HA2 0.392 4.351 3.960 -0.001 0.000 0.174 205 G HA3 0.392 4.351 3.960 -0.001 0.000 0.174 205 G C -0.019 174.812 174.900 -0.116 0.000 1.136 205 G CA -0.090 44.988 45.100 -0.036 0.000 0.881 205 G HN 0.057 nan 8.290 nan 0.000 0.616 206 G N -0.333 108.399 108.800 -0.113 0.000 2.179 206 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.257 206 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.257 206 G C 1.226 176.029 174.900 -0.162 0.000 1.010 206 G CA 0.721 45.759 45.100 -0.103 0.000 0.736 206 G HN 0.684 nan 8.290 nan 0.000 0.513 207 I N -1.301 119.063 120.570 -0.344 0.000 2.194 207 I HA -0.140 4.029 4.170 -0.001 0.000 0.246 207 I C 1.700 177.504 176.117 -0.522 0.000 1.093 207 I CA 1.503 62.485 61.300 -0.530 0.000 1.355 207 I CB -0.224 37.209 38.000 -0.944 0.000 1.046 207 I HN 0.249 nan 8.210 nan 0.000 0.413 208 F N 0.854 120.783 119.950 -0.034 0.000 2.850 208 F HA 0.089 4.616 4.527 -0.001 0.000 0.306 208 F C 1.349 177.177 175.800 0.048 0.000 1.162 208 F CA -0.715 57.220 58.000 -0.107 0.000 1.327 208 F CB -0.385 38.568 39.000 -0.078 0.000 0.953 208 F HN 0.109 nan 8.300 nan 0.000 0.507 209 D N 0.076 120.558 120.400 0.137 0.000 2.371 209 D HA -0.077 4.563 4.640 -0.001 0.000 0.221 209 D C 1.834 178.168 176.300 0.056 0.000 0.986 209 D CA 0.748 54.794 54.000 0.076 0.000 0.899 209 D CB -0.125 40.668 40.800 -0.012 0.000 0.902 209 D HN 0.245 nan 8.370 nan 0.000 0.530 210 A N 0.153 123.038 122.820 0.110 0.000 2.066 210 A HA 0.087 4.406 4.320 -0.001 0.000 0.218 210 A C 2.190 179.793 177.584 0.033 0.000 1.157 210 A CA 1.008 53.057 52.037 0.021 0.000 0.670 210 A CB -0.094 18.761 19.000 -0.242 0.000 0.804 210 A HN 0.215 nan 8.150 nan 0.000 0.453 211 V N -2.282 117.650 119.914 0.029 0.000 2.735 211 V HA 0.171 4.291 4.120 -0.001 0.000 0.234 211 V C 0.271 176.092 176.094 -0.455 0.000 1.121 211 V CA 0.213 62.348 62.300 -0.274 0.000 1.160 211 V CB -0.508 30.988 31.823 -0.545 0.000 0.908 211 V HN 0.413 nan 8.190 nan 0.000 0.495 212 F N 3.107 122.995 119.950 -0.104 0.000 2.462 212 F HA 0.352 4.878 4.527 -0.001 0.000 0.354 212 F C 1.193 176.961 175.800 -0.053 0.000 1.192 212 F CA -0.415 57.538 58.000 -0.078 0.000 1.173 212 F CB -0.288 38.665 39.000 -0.078 0.000 1.402 212 F HN 0.152 nan 8.300 nan 0.000 0.595 213 T N 0.382 114.955 114.554 0.031 0.000 2.766 213 T HA 0.428 4.777 4.350 -0.001 0.000 0.295 213 T C 0.281 174.936 174.700 -0.076 0.000 1.024 213 T CA -0.968 61.115 62.100 -0.028 0.000 1.018 213 T CB 0.866 69.715 68.868 -0.032 0.000 1.002 213 T HN 0.476 nan 8.240 nan 0.000 0.532 214 R N 0.062 120.431 120.500 -0.218 0.000 2.294 214 R HA 0.530 4.869 4.340 -0.001 0.000 0.319 214 R C 1.132 177.392 176.300 -0.066 0.000 0.984 214 R CA 0.033 55.861 56.100 -0.454 0.000 0.861 214 R CB 1.289 31.130 30.300 -0.765 0.000 1.104 214 R HN 1.121 nan 8.270 nan 0.000 0.451 215 G N 1.727 110.641 108.800 0.189 0.000 2.201 215 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.212 215 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.212 215 G C -0.354 174.622 174.900 0.127 0.000 0.994 215 G CA -0.164 45.031 45.100 0.158 0.000 0.644 215 G HN 0.586 nan 8.290 nan 0.000 0.508 216 D N 0.661 121.141 120.400 0.133 0.000 2.392 216 D HA 0.454 5.093 4.640 -0.001 0.000 0.228 216 D C 1.486 177.860 176.300 0.123 0.000 1.074 216 D CA -0.540 53.520 54.000 0.101 0.000 0.838 216 D CB 0.982 41.824 40.800 0.070 0.000 1.067 216 D HN 0.059 nan 8.370 nan 0.000 0.511 217 Q N 1.630 121.486 119.800 0.095 0.000 2.197 217 Q HA -0.103 4.237 4.340 -0.001 0.000 0.207 217 Q C 1.385 177.442 176.000 0.094 0.000 0.984 217 Q CA 1.019 56.873 55.803 0.084 0.000 0.869 217 Q CB 0.085 28.858 28.738 0.059 0.000 0.906 217 Q HN 0.406 nan 8.270 nan 0.000 0.426 218 S N 0.313 116.067 115.700 0.091 0.000 2.515 218 S HA -0.009 4.461 4.470 -0.001 0.000 0.231 218 S C 1.269 175.953 174.600 0.140 0.000 0.987 218 S CA 0.593 58.852 58.200 0.098 0.000 0.936 218 S CB 0.212 63.455 63.200 0.072 0.000 0.766 218 S HN 0.213 nan 8.310 nan 0.000 0.528 219 K N 0.569 121.067 120.400 0.164 0.000 2.358 219 K HA 0.287 4.606 4.320 -0.001 0.000 0.200 219 K C -0.028 176.746 176.600 0.290 0.000 1.030 219 K CA -0.168 56.279 56.287 0.267 0.000 1.097 219 K CB -0.074 32.544 32.500 0.197 0.000 0.862 219 K HN 0.247 nan 8.250 nan 0.000 0.534 220 L N 1.864 123.207 121.223 0.200 0.000 2.313 220 L HA 0.150 4.490 4.340 -0.001 0.000 0.282 220 L C 0.642 177.569 176.870 0.095 0.000 1.092 220 L CA 0.212 55.139 54.840 0.145 0.000 0.831 220 L CB 0.369 42.477 42.059 0.081 0.000 1.159 220 L HN 0.014 nan 8.230 nan 0.000 0.442 221 L N 3.900 125.143 121.223 0.034 0.000 2.640 221 L HA 0.214 4.553 4.340 -0.001 0.000 0.230 221 L C 0.635 177.509 176.870 0.008 0.000 1.123 221 L CA 0.091 54.941 54.840 0.016 0.000 0.900 221 L CB -0.427 41.574 42.059 -0.096 0.000 1.146 221 L HN 0.759 nan 8.230 nan 0.000 0.484 222 T N -2.438 112.107 114.554 -0.014 0.000 2.949 222 T HA 0.706 5.055 4.350 -0.001 0.000 0.287 222 T C -0.094 174.580 174.700 -0.044 0.000 1.034 222 T CA -0.539 61.544 62.100 -0.028 0.000 1.018 222 T CB 2.382 71.223 68.868 -0.045 0.000 1.135 222 T HN 0.095 nan 8.240 nan 0.000 0.532 223 S N -0.075 115.578 115.700 -0.078 0.000 2.565 223 S HA 0.682 5.152 4.470 -0.001 0.000 0.269 223 S C -1.235 173.166 174.600 -0.332 0.000 1.153 223 S CA -1.176 56.907 58.200 -0.195 0.000 0.835 223 S CB 2.023 65.141 63.200 -0.137 0.000 1.122 223 S HN 1.182 nan 8.310 nan 0.000 0.462 224 R N 1.261 121.413 120.500 -0.581 0.000 2.686 224 R HA 0.579 4.919 4.340 -0.001 0.000 0.283 224 R C -1.712 174.004 176.300 -0.974 0.000 0.978 224 R CA -0.568 55.109 56.100 -0.705 0.000 0.897 224 R CB 1.305 31.319 30.300 -0.475 0.000 1.192 224 R HN 0.922 nan 8.270 nan 0.000 0.457 225 H N 1.846 120.584 119.070 -0.553 0.000 2.840 225 H HA 0.169 4.724 4.556 -0.001 0.000 0.340 225 H C -1.319 173.658 175.328 -0.586 0.000 1.004 225 H CA -0.768 55.022 56.048 -0.430 0.000 1.288 225 H CB 2.142 31.716 29.762 -0.314 0.000 1.607 225 H HN 0.586 nan 8.280 nan 0.000 0.522 226 D N 2.547 122.789 120.400 -0.262 0.000 2.249 226 D HA 0.094 4.733 4.640 -0.001 0.000 0.246 226 D C 0.288 176.563 176.300 -0.042 0.000 1.114 226 D CA -0.379 53.469 54.000 -0.253 0.000 0.854 226 D CB 0.613 41.329 40.800 -0.141 0.000 1.132 226 D HN 0.478 nan 8.370 nan 0.000 0.461 227 F N 2.739 122.633 119.950 -0.093 0.000 2.731 227 F HA -0.002 4.524 4.527 -0.001 0.000 0.304 227 F C 2.107 177.879 175.800 -0.047 0.000 1.133 227 F CA -0.850 57.111 58.000 -0.066 0.000 1.380 227 F CB 0.360 39.320 39.000 -0.067 0.000 1.079 227 F HN 0.176 nan 8.300 nan 0.000 0.550 228 K N 1.411 121.882 120.400 0.119 0.000 2.057 228 K HA -0.283 4.036 4.320 -0.001 0.000 0.230 228 K C 0.796 177.426 176.600 0.050 0.000 0.885 228 K CA 2.011 58.334 56.287 0.060 0.000 1.000 228 K CB -0.737 31.780 32.500 0.028 0.000 0.664 228 K HN 0.389 nan 8.250 nan 0.000 0.621 229 E N 0.912 121.133 120.200 0.035 0.000 2.496 229 E HA 0.093 4.442 4.350 -0.001 0.000 0.202 229 E C -0.415 176.189 176.600 0.006 0.000 1.021 229 E CA -0.134 56.275 56.400 0.016 0.000 1.015 229 E CB 0.520 30.225 29.700 0.008 0.000 1.102 229 E HN 0.218 nan 8.360 nan 0.000 0.452 230 K N 1.535 121.941 120.400 0.009 0.000 2.154 230 K HA 0.173 4.493 4.320 -0.001 0.000 0.264 230 K C 0.240 176.799 176.600 -0.069 0.000 1.008 230 K CA -0.489 55.780 56.287 -0.029 0.000 0.937 230 K CB 0.623 33.100 32.500 -0.037 0.000 1.002 230 K HN 0.073 nan 8.250 nan 0.000 0.469 231 N N 0.561 119.214 118.700 -0.078 0.000 2.566 231 N HA 0.060 4.799 4.740 -0.001 0.000 0.299 231 N C 0.569 176.004 175.510 -0.124 0.000 1.277 231 N CA -0.648 52.352 53.050 -0.083 0.000 0.965 231 N CB 0.097 38.550 38.487 -0.057 0.000 1.142 231 N HN 0.365 nan 8.380 nan 0.000 0.596 232 L N -1.106 120.055 121.223 -0.104 0.000 2.093 232 L HA 0.062 4.401 4.340 -0.001 0.000 0.208 232 L C 1.967 178.777 176.870 -0.100 0.000 1.085 232 L CA 1.857 56.628 54.840 -0.116 0.000 0.755 232 L CB -0.912 41.099 42.059 -0.081 0.000 0.904 232 L HN 0.694 nan 8.230 nan 0.000 0.435 233 K N 0.235 120.593 120.400 -0.069 0.000 2.001 233 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 233 K C 1.982 178.545 176.600 -0.062 0.000 1.048 233 K CA 1.891 58.151 56.287 -0.047 0.000 0.932 233 K CB -0.251 32.228 32.500 -0.034 0.000 0.715 233 K HN 0.477 nan 8.250 nan 0.000 0.437 234 E N -0.042 120.111 120.200 -0.078 0.000 2.085 234 E HA -0.196 4.154 4.350 -0.001 0.000 0.194 234 E C 2.112 178.635 176.600 -0.129 0.000 0.994 234 E CA 1.554 57.905 56.400 -0.082 0.000 0.801 234 E CB -0.212 29.447 29.700 -0.069 0.000 0.743 234 E HN 0.293 nan 8.360 nan 0.000 0.453 235 I N 0.868 121.295 120.570 -0.238 0.000 2.226 235 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 235 I C 2.322 178.299 176.117 -0.235 0.000 1.100 235 I CA 0.858 61.892 61.300 -0.444 0.000 1.374 235 I CB -0.109 37.446 38.000 -0.742 0.000 1.057 235 I HN 0.026 nan 8.210 nan 0.000 0.413 236 S N 0.319 115.948 115.700 -0.119 0.000 2.368 236 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 236 S C 1.593 176.262 174.600 0.114 0.000 1.029 236 S CA 1.239 59.470 58.200 0.052 0.000 0.988 236 S CB -0.301 62.966 63.200 0.111 0.000 0.838 236 S HN 0.426 nan 8.310 nan 0.000 0.462 237 D N 1.319 121.726 120.400 0.013 0.000 2.097 237 D HA -0.074 4.565 4.640 -0.001 0.000 0.195 237 D C 1.939 178.222 176.300 -0.029 0.000 0.989 237 D CA 0.686 54.672 54.000 -0.023 0.000 0.827 237 D CB -0.445 40.330 40.800 -0.041 0.000 0.966 237 D HN 0.200 nan 8.370 nan 0.000 0.456 238 L N 0.953 122.152 121.223 -0.040 0.000 2.017 238 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 238 L C 2.221 179.076 176.870 -0.025 0.000 1.073 238 L CA 1.327 56.130 54.840 -0.063 0.000 0.745 238 L CB -0.456 41.564 42.059 -0.065 0.000 0.894 238 L HN -0.009 nan 8.230 nan 0.000 0.432 239 I N -0.713 119.878 120.570 0.034 0.000 2.252 239 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 239 I C 2.544 178.719 176.117 0.097 0.000 1.102 239 I CA 1.445 62.785 61.300 0.066 0.000 1.385 239 I CB -0.323 37.720 38.000 0.072 0.000 1.064 239 I HN 0.296 nan 8.210 nan 0.000 0.414 240 K N 1.385 121.868 120.400 0.137 0.000 2.057 240 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 240 K C 2.247 178.830 176.600 -0.029 0.000 1.049 240 K CA 1.536 57.838 56.287 0.024 0.000 0.931 240 K CB -0.041 32.279 32.500 -0.301 0.000 0.714 240 K HN 0.107 nan 8.250 nan 0.000 0.440 241 K N 0.511 120.892 120.400 -0.032 0.000 1.985 241 K HA -0.190 4.130 4.320 -0.001 0.000 0.210 241 K C 1.770 178.369 176.600 -0.001 0.000 1.047 241 K CA 1.733 58.005 56.287 -0.025 0.000 0.932 241 K CB -0.032 32.445 32.500 -0.040 0.000 0.716 241 K HN 0.097 nan 8.250 nan 0.000 0.439 242 E N 1.049 121.244 120.200 -0.008 0.000 2.085 242 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 242 E C 2.189 178.804 176.600 0.025 0.000 0.994 242 E CA 1.086 57.489 56.400 0.006 0.000 0.801 242 E CB -0.296 29.395 29.700 -0.014 0.000 0.743 242 E HN 0.411 nan 8.360 nan 0.000 0.453 243 L N 0.631 121.869 121.223 0.025 0.000 2.141 243 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 243 L C 2.409 179.326 176.870 0.078 0.000 1.094 243 L CA 1.147 56.014 54.840 0.045 0.000 0.763 243 L CB -0.370 41.718 42.059 0.048 0.000 0.908 243 L HN 0.115 nan 8.230 nan 0.000 0.437 244 T N -0.909 113.679 114.554 0.057 0.000 2.857 244 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 244 T C 1.445 176.201 174.700 0.093 0.000 1.048 244 T CA 0.907 63.048 62.100 0.069 0.000 1.139 244 T CB -0.095 68.794 68.868 0.035 0.000 0.874 244 T HN 0.383 nan 8.240 nan 0.000 0.455 245 E N 0.603 120.854 120.200 0.085 0.000 2.516 245 E HA 0.185 4.535 4.350 -0.001 0.000 0.199 245 E C 1.247 177.936 176.600 0.149 0.000 1.069 245 E CA 0.103 56.566 56.400 0.104 0.000 0.876 245 E CB -0.175 29.578 29.700 0.088 0.000 0.843 245 E HN 0.516 nan 8.360 nan 0.000 0.530 246 G N 2.049 110.950 108.800 0.169 0.000 2.198 246 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.257 246 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.257 246 G C -0.070 175.019 174.900 0.315 0.000 1.042 246 G CA 0.348 45.600 45.100 0.253 0.000 0.791 246 G HN 0.184 nan 8.290 nan 0.000 0.502 247 K N -0.346 120.150 120.400 0.161 0.000 2.168 247 K HA 0.812 5.131 4.320 -0.001 0.000 0.239 247 K C 0.461 176.886 176.600 -0.292 0.000 0.999 247 K CA -0.192 56.125 56.287 0.050 0.000 0.900 247 K CB 1.520 34.046 32.500 0.042 0.000 1.111 247 K HN 0.509 nan 8.250 nan 0.000 0.452 248 A N 1.296 123.729 122.820 -0.644 0.000 2.312 248 A HA 0.587 4.907 4.320 -0.001 0.000 0.326 248 A C -1.193 176.115 177.584 -0.461 0.000 1.172 248 A CA -0.590 50.935 52.037 -0.853 0.000 0.821 248 A CB 0.249 18.504 19.000 -1.242 0.000 1.166 248 A HN 0.376 nan 8.150 nan 0.000 0.493 249 L N 1.388 122.335 121.223 -0.461 0.000 2.346 249 L HA 0.712 5.052 4.340 -0.001 0.000 0.276 249 L C 0.661 177.312 176.870 -0.364 0.000 1.006 249 L CA -0.049 54.598 54.840 -0.320 0.000 0.817 249 L CB 1.856 43.776 42.059 -0.233 0.000 1.272 249 L HN 0.826 nan 8.230 nan 0.000 0.421 250 G N 1.918 110.599 108.800 -0.199 0.000 2.452 250 G HA2 0.681 4.640 3.960 -0.001 0.000 0.324 250 G HA3 0.681 4.640 3.960 -0.001 0.000 0.324 250 G C -1.943 172.952 174.900 -0.009 0.000 1.214 250 G CA -0.416 44.587 45.100 -0.161 0.000 0.947 250 G HN 0.500 nan 8.290 nan 0.000 0.478 251 L N 1.901 123.092 121.223 -0.054 0.000 2.438 251 L HA 0.742 5.081 4.340 -0.001 0.000 0.270 251 L C 0.008 176.864 176.870 -0.024 0.000 0.972 251 L CA -0.545 54.286 54.840 -0.015 0.000 0.831 251 L CB 2.259 44.321 42.059 0.005 0.000 1.273 251 L HN 0.611 nan 8.230 nan 0.000 0.405 252 S N 2.279 117.966 115.700 -0.021 0.000 2.509 252 S HA 0.900 5.370 4.470 -0.001 0.000 0.297 252 S C -0.637 173.969 174.600 0.010 0.000 1.118 252 S CA -0.410 57.741 58.200 -0.081 0.000 1.074 252 S CB 1.225 64.383 63.200 -0.070 0.000 1.038 252 S HN 0.968 nan 8.310 nan 0.000 0.498 253 H N -1.528 117.579 119.070 0.062 0.000 2.990 253 H HA 0.704 5.259 4.556 -0.001 0.000 0.343 253 H C -0.241 175.169 175.328 0.137 0.000 1.270 253 H CA -0.598 55.511 56.048 0.101 0.000 1.118 253 H CB 0.063 29.895 29.762 0.116 0.000 1.861 253 H HN 0.688 nan 8.280 nan 0.000 0.544 254 T N -0.939 113.856 114.554 0.402 0.000 2.903 254 T HA 0.288 4.638 4.350 -0.001 0.000 0.314 254 T C -0.419 174.608 174.700 0.545 0.000 1.078 254 T CA -0.077 62.229 62.100 0.342 0.000 1.114 254 T CB 0.452 69.450 68.868 0.217 0.000 0.987 254 T HN 0.666 nan 8.240 nan 0.000 0.548 255 Y N -0.661 119.758 120.300 0.197 0.000 2.670 255 Y HA 0.467 5.016 4.550 -0.001 0.000 0.334 255 Y C -0.315 175.633 175.900 0.079 0.000 1.185 255 Y CA -1.478 56.716 58.100 0.157 0.000 1.053 255 Y CB 1.514 40.057 38.460 0.138 0.000 1.298 255 Y HN 0.805 nan 8.280 nan 0.000 0.459 256 A N 2.981 125.674 122.820 -0.212 0.000 3.117 256 A HA 0.243 4.563 4.320 -0.001 0.000 0.255 256 A C -0.969 176.545 177.584 -0.116 0.000 1.583 256 A CA 0.037 51.963 52.037 -0.185 0.000 1.234 256 A CB -1.750 17.083 19.000 -0.279 0.000 1.076 256 A HN 0.547 nan 8.150 nan 0.000 0.653 257 N N -2.497 116.235 118.700 0.053 0.000 2.509 257 N HA 0.390 5.129 4.740 -0.001 0.000 0.280 257 N C 0.534 176.097 175.510 0.089 0.000 1.306 257 N CA -0.368 52.744 53.050 0.104 0.000 0.782 257 N CB 0.644 39.282 38.487 0.251 0.000 1.493 257 N HN -0.126 nan 8.380 nan 0.000 0.498 258 V N 0.231 120.185 119.914 0.067 0.000 2.311 258 V HA -0.320 3.799 4.120 -0.001 0.000 0.256 258 V C 1.766 177.894 176.094 0.057 0.000 1.077 258 V CA 2.234 64.555 62.300 0.035 0.000 1.067 258 V CB -0.905 30.936 31.823 0.031 0.000 0.659 258 V HN 0.695 nan 8.190 nan 0.000 0.451 259 R N -0.864 119.690 120.500 0.090 0.000 2.362 259 R HA 0.445 4.784 4.340 -0.001 0.000 0.227 259 R C 0.605 176.975 176.300 0.116 0.000 0.905 259 R CA -0.022 56.133 56.100 0.092 0.000 1.067 259 R CB 0.218 30.567 30.300 0.082 0.000 1.078 259 R HN 0.439 nan 8.270 nan 0.000 0.516 260 I N 2.098 122.750 120.570 0.137 0.000 6.521 260 I HA -0.321 3.848 4.170 -0.001 0.000 0.126 260 I C -0.706 175.522 176.117 0.184 0.000 1.822 260 I CA 0.511 61.906 61.300 0.159 0.000 2.063 260 I CB -1.480 36.589 38.000 0.115 0.000 3.493 260 I HN 0.336 nan 8.210 nan 0.000 0.177 261 N N 1.433 120.254 118.700 0.201 0.000 2.537 261 N HA 0.374 5.114 4.740 -0.001 0.000 0.281 261 N C -1.410 174.162 175.510 0.104 0.000 1.097 261 N CA -0.533 52.612 53.050 0.158 0.000 0.964 261 N CB 1.644 40.251 38.487 0.199 0.000 1.588 261 N HN 0.326 nan 8.380 nan 0.000 0.511 262 H N 1.211 120.125 119.070 -0.259 0.000 2.768 262 H HA 0.708 5.263 4.556 -0.001 0.000 0.371 262 H C -1.501 173.517 175.328 -0.518 0.000 1.151 262 H CA -0.551 55.186 56.048 -0.518 0.000 1.165 262 H CB 1.739 30.820 29.762 -1.135 0.000 1.722 262 H HN 0.168 nan 8.280 nan 0.000 0.543 263 V N 6.860 126.254 119.914 -0.867 0.000 2.656 263 V HA 0.623 4.742 4.120 -0.001 0.000 0.307 263 V C -0.742 174.977 176.094 -0.626 0.000 1.051 263 V CA -0.414 61.530 62.300 -0.593 0.000 0.893 263 V CB 0.954 32.520 31.823 -0.429 0.000 0.999 263 V HN 0.791 nan 8.190 nan 0.000 0.426 264 I N 2.952 123.308 120.570 -0.357 0.000 3.322 264 I HA 0.711 4.881 4.170 -0.001 0.000 0.313 264 I C -0.964 175.009 176.117 -0.240 0.000 1.129 264 I CA -1.235 59.925 61.300 -0.233 0.000 0.963 264 I CB 2.546 40.510 38.000 -0.060 0.000 1.273 264 I HN 0.504 nan 8.210 nan 0.000 0.473 265 N N 1.753 120.304 118.700 -0.248 0.000 2.430 265 N HA 0.554 5.293 4.740 -0.001 0.000 0.292 265 N C -1.230 173.943 175.510 -0.562 0.000 1.051 265 N CA -0.459 52.291 53.050 -0.499 0.000 0.917 265 N CB 2.070 40.161 38.487 -0.661 0.000 1.164 265 N HN 0.538 nan 8.380 nan 0.000 0.484 266 L N 2.874 123.739 121.223 -0.596 0.000 2.277 266 L HA 0.379 4.719 4.340 -0.001 0.000 0.284 266 L C -0.446 176.134 176.870 -0.484 0.000 1.028 266 L CA -0.464 54.127 54.840 -0.415 0.000 0.835 266 L CB 0.529 42.438 42.059 -0.251 0.000 1.215 266 L HN 0.772 nan 8.230 nan 0.000 0.425 267 W N 3.580 124.800 121.300 -0.132 0.000 2.574 267 W HA 0.275 4.935 4.660 -0.001 0.000 0.282 267 W C 1.224 177.513 176.519 -0.383 0.000 1.197 267 W CA 0.322 57.598 57.345 -0.115 0.000 1.376 267 W CB 0.178 29.680 29.460 0.070 0.000 1.091 267 W HN 0.543 nan 8.180 nan 0.000 0.569 268 G N -0.705 107.740 108.800 -0.592 0.000 2.658 268 G HA2 0.720 4.679 3.960 -0.001 0.000 0.292 268 G HA3 0.720 4.679 3.960 -0.001 0.000 0.292 268 G C -1.844 172.705 174.900 -0.585 0.000 1.320 268 G CA -0.466 43.871 45.100 -1.271 0.000 0.933 268 G HN 0.147 nan 8.290 nan 0.000 0.476 269 A N 0.570 123.102 122.820 -0.480 0.000 2.517 269 A HA 0.681 5.001 4.320 -0.001 0.000 0.297 269 A C -1.820 175.591 177.584 -0.287 0.000 1.050 269 A CA -0.670 51.144 52.037 -0.372 0.000 0.694 269 A CB 1.904 20.654 19.000 -0.416 0.000 1.277 269 A HN 0.458 nan 8.150 nan 0.000 0.400 270 D N 0.958 121.129 120.400 -0.382 0.000 2.192 270 D HA 0.729 5.368 4.640 -0.001 0.000 0.246 270 D C -0.972 175.049 176.300 -0.465 0.000 1.042 270 D CA 0.437 54.322 54.000 -0.192 0.000 0.847 270 D CB 1.159 41.916 40.800 -0.072 0.000 1.186 270 D HN 0.264 nan 8.370 nan 0.000 0.461 271 F N 0.559 120.490 119.950 -0.033 0.000 2.579 271 F HA 0.290 4.817 4.527 -0.001 0.000 0.324 271 F C 0.651 176.441 175.800 -0.018 0.000 1.058 271 F CA -1.073 56.906 58.000 -0.035 0.000 0.944 271 F CB 1.213 40.189 39.000 -0.039 0.000 1.245 271 F HN 0.140 nan 8.300 nan 0.000 0.477 272 D N -1.428 119.063 120.400 0.153 0.000 2.478 272 D HA 0.261 4.900 4.640 -0.001 0.000 0.263 272 D C 0.985 177.337 176.300 0.087 0.000 1.153 272 D CA -0.378 53.675 54.000 0.088 0.000 1.038 272 D CB 0.403 41.230 40.800 0.045 0.000 1.120 272 D HN 0.411 nan 8.370 nan 0.000 0.564 273 S N -0.436 115.298 115.700 0.057 0.000 2.423 273 S HA -0.259 4.211 4.470 -0.001 0.000 0.238 273 S C 1.026 175.649 174.600 0.038 0.000 1.028 273 S CA 0.965 59.192 58.200 0.045 0.000 1.000 273 S CB -0.672 62.547 63.200 0.031 0.000 0.797 273 S HN 0.530 nan 8.310 nan 0.000 0.487 274 N N 1.129 119.853 118.700 0.039 0.000 2.280 274 N HA 0.226 4.966 4.740 -0.001 0.000 0.192 274 N C 1.224 176.755 175.510 0.035 0.000 1.109 274 N CA 0.743 53.810 53.050 0.029 0.000 0.855 274 N CB 0.519 39.017 38.487 0.019 0.000 0.974 274 N HN 0.684 nan 8.380 nan 0.000 0.482 275 G N 0.799 109.638 108.800 0.065 0.000 2.141 275 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.231 275 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.231 275 G C -0.191 174.816 174.900 0.178 0.000 0.984 275 G CA -0.441 44.702 45.100 0.071 0.000 0.660 275 G HN 0.246 nan 8.290 nan 0.000 0.525 276 N N 0.189 118.981 118.700 0.153 0.000 2.479 276 N HA 0.444 5.183 4.740 -0.001 0.000 0.285 276 N C 0.195 175.763 175.510 0.096 0.000 1.075 276 N CA -0.542 52.578 53.050 0.116 0.000 0.967 276 N CB 1.640 40.145 38.487 0.029 0.000 1.137 276 N HN 0.200 nan 8.380 nan 0.000 0.472 277 L N 2.734 123.941 121.223 -0.027 0.000 2.499 277 L HA -0.038 4.301 4.340 -0.001 0.000 0.273 277 L C 1.464 178.183 176.870 -0.252 0.000 1.195 277 L CA 0.882 55.497 54.840 -0.375 0.000 0.882 277 L CB 0.364 42.201 42.059 -0.370 0.000 1.133 277 L HN 0.659 nan 8.230 nan 0.000 0.483 278 K N 3.703 123.928 120.400 -0.293 0.000 2.435 278 K HA 0.662 4.982 4.320 -0.001 0.000 0.199 278 K C -0.073 176.417 176.600 -0.183 0.000 1.153 278 K CA 0.265 56.458 56.287 -0.157 0.000 0.974 278 K CB 0.584 33.035 32.500 -0.082 0.000 0.997 278 K HN 0.536 nan 8.250 nan 0.000 0.547 279 A N 1.484 124.110 122.820 -0.324 0.000 2.605 279 A HA 0.611 4.931 4.320 -0.001 0.000 0.294 279 A C -1.490 175.769 177.584 -0.543 0.000 1.062 279 A CA -1.018 50.762 52.037 -0.430 0.000 0.682 279 A CB 0.882 19.570 19.000 -0.518 0.000 1.278 279 A HN 0.392 nan 8.150 nan 0.000 0.410 280 I N -2.107 118.102 120.570 -0.601 0.000 2.934 280 I HA 0.814 4.984 4.170 -0.001 0.000 0.306 280 I C -1.677 173.969 176.117 -0.785 0.000 1.110 280 I CA -1.086 59.869 61.300 -0.576 0.000 1.019 280 I CB 2.147 39.953 38.000 -0.323 0.000 1.227 280 I HN 0.566 nan 8.210 nan 0.000 0.434 281 Y N 4.000 124.118 120.300 -0.304 0.000 2.328 281 Y HA 0.673 5.222 4.550 -0.001 0.000 0.336 281 Y C 0.155 175.997 175.900 -0.097 0.000 0.960 281 Y CA -0.800 57.198 58.100 -0.170 0.000 1.134 281 Y CB 1.897 40.303 38.460 -0.090 0.000 1.166 281 Y HN 0.556 nan 8.280 nan 0.000 0.464 282 V N -0.646 119.259 119.914 -0.015 0.000 3.141 282 V HA 0.921 5.041 4.120 -0.001 0.000 0.312 282 V C -0.493 175.705 176.094 0.173 0.000 1.157 282 V CA -1.044 61.265 62.300 0.015 0.000 1.041 282 V CB 1.963 33.624 31.823 -0.270 0.000 1.071 282 V HN 0.693 nan 8.190 nan 0.000 0.441 283 T N -0.571 114.151 114.554 0.279 0.000 2.824 283 T HA 0.643 4.992 4.350 -0.001 0.000 0.282 283 T C -1.138 173.662 174.700 0.166 0.000 0.993 283 T CA -0.325 61.975 62.100 0.332 0.000 0.967 283 T CB 1.587 70.819 68.868 0.606 0.000 0.960 283 T HN 0.934 nan 8.240 nan 0.000 0.441 284 D N 1.492 121.986 120.400 0.156 0.000 2.492 284 D HA 0.300 4.939 4.640 -0.001 0.000 0.248 284 D C 1.296 177.681 176.300 0.143 0.000 1.101 284 D CA -0.565 53.531 54.000 0.160 0.000 0.840 284 D CB 2.191 43.140 40.800 0.249 0.000 1.209 284 D HN 0.573 nan 8.370 nan 0.000 0.524 285 S N 2.416 118.160 115.700 0.073 0.000 2.447 285 S HA -0.141 4.329 4.470 -0.001 0.000 0.233 285 S C 1.107 175.772 174.600 0.109 0.000 1.006 285 S CA 0.706 58.914 58.200 0.015 0.000 0.957 285 S CB 0.143 63.268 63.200 -0.125 0.000 0.773 285 S HN 0.363 nan 8.310 nan 0.000 0.507 286 D N 1.816 122.365 120.400 0.249 0.000 2.234 286 D HA 0.159 4.798 4.640 -0.001 0.000 0.205 286 D C 0.640 177.154 176.300 0.357 0.000 0.962 286 D CA 0.472 54.697 54.000 0.375 0.000 0.855 286 D CB -0.139 40.910 40.800 0.415 0.000 0.951 286 D HN 0.347 nan 8.370 nan 0.000 0.500 287 S N 0.488 116.346 115.700 0.264 0.000 2.584 287 S HA 0.053 4.522 4.470 -0.001 0.000 0.270 287 S C 0.282 174.993 174.600 0.185 0.000 1.346 287 S CA -0.685 57.643 58.200 0.212 0.000 1.018 287 S CB 0.649 63.959 63.200 0.182 0.000 0.899 287 S HN 0.215 nan 8.310 nan 0.000 0.542 288 N N 0.775 119.562 118.700 0.145 0.000 2.492 288 N HA 0.133 4.873 4.740 -0.001 0.000 0.260 288 N C 0.850 176.422 175.510 0.103 0.000 1.215 288 N CA 0.328 53.452 53.050 0.123 0.000 0.923 288 N CB 0.630 39.168 38.487 0.085 0.000 1.092 288 N HN 0.583 nan 8.380 nan 0.000 0.448 289 A N 2.433 125.311 122.820 0.097 0.000 2.131 289 A HA -0.152 4.167 4.320 -0.001 0.000 0.220 289 A C 1.963 179.600 177.584 0.089 0.000 1.158 289 A CA 1.876 53.959 52.037 0.076 0.000 0.665 289 A CB -0.895 18.142 19.000 0.062 0.000 0.795 289 A HN 0.816 nan 8.150 nan 0.000 0.460 290 S N -0.956 114.796 115.700 0.087 0.000 2.562 290 S HA 0.078 4.548 4.470 -0.001 0.000 0.221 290 S C 1.605 176.271 174.600 0.109 0.000 0.975 290 S CA 0.495 58.755 58.200 0.098 0.000 0.918 290 S CB -0.297 62.951 63.200 0.080 0.000 0.772 290 S HN 0.352 nan 8.310 nan 0.000 0.531 291 I N 1.971 122.578 120.570 0.063 0.000 2.235 291 I HA 0.158 4.328 4.170 -0.001 0.000 0.241 291 I C 2.164 178.415 176.117 0.223 0.000 1.085 291 I CA 1.513 62.804 61.300 -0.014 0.000 1.378 291 I CB -2.195 35.772 38.000 -0.055 0.000 1.076 291 I HN 0.570 nan 8.210 nan 0.000 0.415 292 G N 1.266 110.216 108.800 0.251 0.000 2.514 292 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.265 292 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.265 292 G C 0.130 175.253 174.900 0.371 0.000 1.150 292 G CA 0.234 45.578 45.100 0.405 0.000 0.959 292 G HN 0.282 nan 8.290 nan 0.000 0.556 293 M N 1.615 121.372 119.600 0.262 0.000 2.217 293 M HA 0.574 5.054 4.480 -0.001 0.000 0.352 293 M C 0.109 176.572 176.300 0.271 0.000 1.376 293 M CA 0.644 55.986 55.300 0.071 0.000 1.107 293 M CB 0.314 32.668 32.600 -0.410 0.000 1.723 293 M HN 0.429 nan 8.290 nan 0.000 0.461 294 K N 3.922 124.460 120.400 0.231 0.000 2.207 294 K HA 0.393 4.712 4.320 -0.001 0.000 0.255 294 K C -0.990 175.665 176.600 0.092 0.000 0.941 294 K CA -0.876 55.539 56.287 0.214 0.000 0.825 294 K CB 1.645 34.191 32.500 0.077 0.000 1.119 294 K HN 0.511 nan 8.250 nan 0.000 0.430 295 K N 3.811 124.305 120.400 0.157 0.000 2.253 295 K HA 0.197 4.517 4.320 -0.001 0.000 0.277 295 K C -1.220 175.319 176.600 -0.102 0.000 1.053 295 K CA -0.296 55.888 56.287 -0.173 0.000 0.892 295 K CB 0.506 32.922 32.500 -0.141 0.000 1.102 295 K HN 0.605 nan 8.250 nan 0.000 0.469 296 Y N 3.539 123.583 120.300 -0.427 0.000 2.387 296 Y HA 0.271 4.820 4.550 -0.001 0.000 0.336 296 Y C -0.079 175.539 175.900 -0.470 0.000 1.067 296 Y CA -1.380 56.533 58.100 -0.312 0.000 1.114 296 Y CB 1.235 39.593 38.460 -0.171 0.000 1.208 296 Y HN 0.425 nan 8.280 nan 0.000 0.458 297 F N 1.672 121.604 119.950 -0.031 0.000 2.375 297 F HA 0.426 4.952 4.527 -0.001 0.000 0.333 297 F C -0.022 175.710 175.800 -0.113 0.000 1.104 297 F CA -0.557 57.380 58.000 -0.105 0.000 1.149 297 F CB 0.991 39.929 39.000 -0.103 0.000 1.190 297 F HN 0.008 nan 8.300 nan 0.000 0.533 298 V N 1.199 121.134 119.914 0.036 0.000 2.769 298 V HA 0.975 5.095 4.120 -0.001 0.000 0.312 298 V C 0.060 176.136 176.094 -0.029 0.000 1.061 298 V CA -0.631 61.647 62.300 -0.036 0.000 0.931 298 V CB 1.474 33.226 31.823 -0.118 0.000 1.010 298 V HN 1.000 nan 8.190 nan 0.000 0.433 299 G N 1.501 110.273 108.800 -0.047 0.000 2.338 299 G HA2 0.436 4.395 3.960 -0.001 0.000 0.295 299 G HA3 0.436 4.395 3.960 -0.001 0.000 0.295 299 G C -1.734 173.134 174.900 -0.054 0.000 1.461 299 G CA -0.613 44.457 45.100 -0.049 0.000 0.817 299 G HN 0.525 nan 8.290 nan 0.000 0.556 300 V N 2.192 122.075 119.914 -0.051 0.000 2.427 300 V HA 0.270 4.389 4.120 -0.001 0.000 0.268 300 V C 0.648 176.716 176.094 -0.043 0.000 1.046 300 V CA -0.655 61.616 62.300 -0.048 0.000 0.970 300 V CB 0.353 32.149 31.823 -0.044 0.000 1.001 300 V HN 0.891 nan 8.190 nan 0.000 0.476 301 N N 3.784 122.460 118.700 -0.040 0.000 2.327 301 N HA 0.064 4.803 4.740 -0.001 0.000 0.257 301 N C 1.459 176.949 175.510 -0.034 0.000 1.281 301 N CA 0.029 53.055 53.050 -0.039 0.000 0.942 301 N CB 0.238 38.703 38.487 -0.037 0.000 1.199 301 N HN 0.517 nan 8.380 nan 0.000 0.532 302 S N -1.970 113.710 115.700 -0.033 0.000 2.441 302 S HA -0.213 4.256 4.470 -0.001 0.000 0.242 302 S C 1.400 175.987 174.600 -0.023 0.000 1.018 302 S CA 0.874 59.057 58.200 -0.028 0.000 0.988 302 S CB -0.929 62.255 63.200 -0.028 0.000 0.778 302 S HN 0.824 nan 8.310 nan 0.000 0.498 303 A N 0.273 123.080 122.820 -0.021 0.000 2.379 303 A HA 0.620 4.940 4.320 -0.001 0.000 0.236 303 A C 1.562 179.136 177.584 -0.016 0.000 1.272 303 A CA 0.316 52.344 52.037 -0.015 0.000 0.886 303 A CB -1.055 17.939 19.000 -0.010 0.000 0.962 303 A HN 1.566 nan 8.150 nan 0.000 0.504 304 G N -0.058 108.729 108.800 -0.021 0.000 2.160 304 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.251 304 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.251 304 G C -0.082 174.804 174.900 -0.024 0.000 1.008 304 G CA 0.459 45.545 45.100 -0.023 0.000 0.724 304 G HN 0.400 nan 8.290 nan 0.000 0.514 305 K N 0.405 120.792 120.400 -0.022 0.000 2.206 305 K HA 0.532 4.851 4.320 -0.001 0.000 0.264 305 K C 0.419 177.000 176.600 -0.032 0.000 0.967 305 K CA -0.885 55.391 56.287 -0.019 0.000 0.844 305 K CB 2.380 34.879 32.500 -0.002 0.000 1.099 305 K HN 0.078 nan 8.250 nan 0.000 0.441 306 V N 2.785 122.671 119.914 -0.048 0.000 2.434 306 V HA 0.108 4.228 4.120 -0.001 0.000 0.281 306 V C 0.544 176.612 176.094 -0.045 0.000 1.005 306 V CA 0.046 62.303 62.300 -0.071 0.000 1.089 306 V CB -0.045 31.699 31.823 -0.131 0.000 0.978 306 V HN 0.839 nan 8.190 nan 0.000 0.474 307 A N 6.757 129.549 122.820 -0.046 0.000 2.387 307 A HA 0.992 5.311 4.320 -0.001 0.000 0.303 307 A C -0.564 176.985 177.584 -0.059 0.000 1.145 307 A CA -0.819 51.192 52.037 -0.043 0.000 0.801 307 A CB 1.621 20.593 19.000 -0.046 0.000 1.342 307 A HN 0.901 nan 8.150 nan 0.000 0.440 308 I N -1.920 118.595 120.570 -0.091 0.000 2.785 308 I HA 0.889 5.059 4.170 -0.001 0.000 0.302 308 I C -0.437 175.525 176.117 -0.257 0.000 1.069 308 I CA -0.646 60.581 61.300 -0.121 0.000 1.045 308 I CB 2.129 40.096 38.000 -0.055 0.000 1.236 308 I HN 0.631 nan 8.210 nan 0.000 0.429 309 S N 2.479 118.011 115.700 -0.280 0.000 2.567 309 S HA 0.661 5.131 4.470 -0.001 0.000 0.270 309 S C 0.201 174.661 174.600 -0.234 0.000 1.152 309 S CA 0.015 58.012 58.200 -0.337 0.000 0.835 309 S CB 1.738 64.852 63.200 -0.143 0.000 1.115 309 S HN 1.057 nan 8.310 nan 0.000 0.459 310 A N 1.975 124.675 122.820 -0.199 0.000 2.239 310 A HA 0.348 4.668 4.320 -0.001 0.000 0.209 310 A C 0.536 178.319 177.584 0.331 0.000 1.171 310 A CA 0.772 52.878 52.037 0.115 0.000 0.768 310 A CB -0.324 18.753 19.000 0.127 0.000 0.790 310 A HN 0.604 nan 8.150 nan 0.000 0.478 311 K N -0.133 120.406 120.400 0.232 0.000 2.532 311 K HA 0.348 4.668 4.320 -0.001 0.000 0.265 311 K C -0.966 175.477 176.600 -0.262 0.000 0.948 311 K CA -0.822 55.467 56.287 0.004 0.000 0.842 311 K CB 1.703 34.166 32.500 -0.062 0.000 1.392 311 K HN 0.280 nan 8.250 nan 0.000 0.436 312 E N 1.388 121.099 120.200 -0.814 0.000 2.641 312 E HA -0.128 4.221 4.350 -0.001 0.000 0.272 312 E C -0.016 176.437 176.600 -0.244 0.000 0.990 312 E CA 0.412 56.454 56.400 -0.597 0.000 0.971 312 E CB 0.300 29.666 29.700 -0.557 0.000 0.967 312 E HN 0.247 nan 8.360 nan 0.000 0.464 313 I N 3.788 124.267 120.570 -0.151 0.000 2.268 313 I HA 0.023 4.192 4.170 -0.001 0.000 0.298 313 I C 0.718 176.776 176.117 -0.099 0.000 1.185 313 I CA 0.666 61.907 61.300 -0.099 0.000 1.548 313 I CB -1.006 36.955 38.000 -0.065 0.000 1.492 313 I HN 0.393 nan 8.210 nan 0.000 0.711 314 K N 3.270 123.607 120.400 -0.106 0.000 2.385 314 K HA 0.372 4.691 4.320 -0.001 0.000 0.274 314 K C 0.742 177.300 176.600 -0.070 0.000 0.981 314 K CA -0.671 55.562 56.287 -0.090 0.000 1.400 314 K CB 1.052 33.493 32.500 -0.099 0.000 2.019 314 K HN 0.181 nan 8.250 nan 0.000 0.855 315 E N 0.695 120.859 120.200 -0.062 0.000 2.562 315 E HA 0.036 4.385 4.350 -0.001 0.000 0.214 315 E C -0.265 176.306 176.600 -0.048 0.000 0.979 315 E CA 0.195 56.565 56.400 -0.050 0.000 1.002 315 E CB 0.637 30.312 29.700 -0.042 0.000 1.048 315 E HN 0.399 nan 8.360 nan 0.000 0.488 316 D N 0.957 121.324 120.400 -0.055 0.000 2.349 316 D HA 0.028 4.667 4.640 -0.001 0.000 0.214 316 D C 0.257 176.525 176.300 -0.054 0.000 1.063 316 D CA 0.309 54.279 54.000 -0.051 0.000 0.847 316 D CB 0.520 41.288 40.800 -0.053 0.000 0.933 316 D HN 0.047 nan 8.370 nan 0.000 0.513 317 N N 0.914 119.577 118.700 -0.062 0.000 2.839 317 N HA 0.038 4.777 4.740 -0.001 0.000 0.258 317 N C -0.566 174.903 175.510 -0.068 0.000 1.150 317 N CA -0.256 52.755 53.050 -0.066 0.000 0.957 317 N CB 1.503 39.944 38.487 -0.076 0.000 1.560 317 N HN -0.112 nan 8.380 nan 0.000 0.588 318 I N 2.696 123.231 120.570 -0.060 0.000 3.783 318 I HA 0.232 4.401 4.170 -0.001 0.000 0.310 318 I C 1.040 177.119 176.117 -0.063 0.000 1.274 318 I CA 1.019 62.285 61.300 -0.055 0.000 1.294 318 I CB -0.129 37.846 38.000 -0.042 0.000 1.051 318 I HN 0.843 nan 8.210 nan 0.000 0.435 319 G N 1.434 110.186 108.800 -0.079 0.000 2.692 319 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.248 319 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.248 319 G C -0.252 174.595 174.900 -0.088 0.000 1.340 319 G CA -0.166 44.868 45.100 -0.110 0.000 0.896 319 G HN 0.815 nan 8.290 nan 0.000 0.570 320 A N -0.627 122.117 122.820 -0.127 0.000 2.331 320 A HA 0.733 5.052 4.320 -0.001 0.000 0.320 320 A C 0.296 177.872 177.584 -0.013 0.000 1.138 320 A CA 0.585 52.585 52.037 -0.063 0.000 0.790 320 A CB 1.416 20.333 19.000 -0.138 0.000 1.206 320 A HN 1.071 nan 8.150 nan 0.000 0.470 321 Q N 1.786 121.618 119.800 0.054 0.000 2.311 321 Q HA 0.367 4.707 4.340 -0.001 0.000 0.272 321 Q C -0.055 176.031 176.000 0.143 0.000 1.012 321 Q CA -0.314 55.532 55.803 0.072 0.000 0.891 321 Q CB 0.600 29.380 28.738 0.070 0.000 1.201 321 Q HN 0.825 nan 8.270 nan 0.000 0.391 322 V N 3.231 123.235 119.914 0.150 0.000 2.555 322 V HA 0.114 4.234 4.120 -0.001 0.000 0.286 322 V C 0.714 176.981 176.094 0.288 0.000 1.044 322 V CA -0.014 62.441 62.300 0.258 0.000 1.026 322 V CB 0.649 32.651 31.823 0.299 0.000 0.981 322 V HN 0.930 nan 8.190 nan 0.000 0.480 323 L N 3.624 124.957 121.223 0.185 0.000 2.362 323 L HA 0.630 4.970 4.340 -0.001 0.000 0.204 323 L C 1.275 178.015 176.870 -0.217 0.000 1.060 323 L CA 1.001 55.871 54.840 0.051 0.000 0.827 323 L CB -0.023 42.048 42.059 0.020 0.000 1.027 323 L HN 0.933 nan 8.230 nan 0.000 0.474 324 G N -0.716 107.789 108.800 -0.491 0.000 2.663 324 G HA2 0.572 4.532 3.960 -0.001 0.000 0.299 324 G HA3 0.572 4.532 3.960 -0.001 0.000 0.299 324 G C -2.353 171.874 174.900 -1.121 0.000 1.372 324 G CA -0.319 44.151 45.100 -1.051 0.000 0.781 324 G HN -0.161 nan 8.290 nan 0.000 0.491 325 L N -1.094 119.380 121.223 -1.249 0.000 2.424 325 L HA 0.924 5.263 4.340 -0.001 0.000 0.258 325 L C -1.798 174.479 176.870 -0.988 0.000 0.995 325 L CA -0.792 53.571 54.840 -0.795 0.000 0.821 325 L CB 2.047 43.842 42.059 -0.441 0.000 1.383 325 L HN 0.473 nan 8.230 nan 0.000 0.410 326 F N 0.501 120.280 119.950 -0.286 0.000 2.588 326 F HA 0.810 5.337 4.527 -0.001 0.000 0.310 326 F C 0.008 175.687 175.800 -0.201 0.000 1.082 326 F CA -0.460 57.376 58.000 -0.272 0.000 0.929 326 F CB 2.479 41.281 39.000 -0.329 0.000 1.254 326 F HN 0.518 nan 8.300 nan 0.000 0.455 327 T N 0.095 114.655 114.554 0.011 0.000 2.896 327 T HA 0.818 5.168 4.350 -0.001 0.000 0.297 327 T C -1.851 172.833 174.700 -0.027 0.000 1.108 327 T CA -0.806 61.278 62.100 -0.028 0.000 1.004 327 T CB 2.043 70.920 68.868 0.015 0.000 1.159 327 T HN 0.637 nan 8.240 nan 0.000 0.499 328 L N 2.159 123.365 121.223 -0.028 0.000 2.438 328 L HA 0.738 5.078 4.340 -0.001 0.000 0.270 328 L C -0.250 176.769 176.870 0.249 0.000 0.972 328 L CA -0.232 54.646 54.840 0.064 0.000 0.831 328 L CB 2.088 44.184 42.059 0.061 0.000 1.273 328 L HN 1.096 nan 8.230 nan 0.000 0.405 329 S N 1.060 116.938 115.700 0.297 0.000 2.651 329 S HA 0.472 4.942 4.470 -0.001 0.000 0.291 329 S C 1.074 176.017 174.600 0.571 0.000 1.141 329 S CA 0.121 58.567 58.200 0.411 0.000 1.027 329 S CB 1.303 64.664 63.200 0.269 0.000 1.043 329 S HN 0.832 nan 8.310 nan 0.000 0.530 330 T N -1.922 112.938 114.554 0.510 0.000 2.951 330 T HA 0.189 4.538 4.350 -0.001 0.000 0.268 330 T C 1.651 176.609 174.700 0.431 0.000 1.073 330 T CA 0.891 63.209 62.100 0.364 0.000 1.134 330 T CB -1.372 67.553 68.868 0.094 0.000 0.884 330 T HN 2.113 nan 8.240 nan 0.000 0.479 331 G N 2.164 111.202 108.800 0.397 0.000 2.225 331 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.267 331 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.267 331 G C 0.733 175.928 174.900 0.492 0.000 1.024 331 G CA 0.795 46.162 45.100 0.446 0.000 0.784 331 G HN 0.882 nan 8.290 nan 0.000 0.507 332 Q N 0.061 120.132 119.800 0.452 0.000 2.226 332 Q HA -0.123 4.216 4.340 -0.001 0.000 0.204 332 Q C 1.801 178.047 176.000 0.410 0.000 0.975 332 Q CA 1.641 57.757 55.803 0.521 0.000 0.866 332 Q CB -0.338 28.542 28.738 0.237 0.000 0.915 332 Q HN 0.626 nan 8.270 nan 0.000 0.440 333 D N 0.447 121.007 120.400 0.266 0.000 2.348 333 D HA -0.054 4.586 4.640 -0.001 0.000 0.216 333 D C 1.028 177.409 176.300 0.135 0.000 0.970 333 D CA 0.759 54.866 54.000 0.178 0.000 0.889 333 D CB 0.115 41.000 40.800 0.140 0.000 0.912 333 D HN 0.219 nan 8.370 nan 0.000 0.524 334 S N -0.382 115.380 115.700 0.104 0.000 2.503 334 S HA 0.054 4.523 4.470 -0.001 0.000 0.215 334 S C 0.050 174.528 174.600 -0.203 0.000 1.003 334 S CA -0.603 57.534 58.200 -0.104 0.000 0.910 334 S CB -0.163 62.892 63.200 -0.241 0.000 0.790 334 S HN 0.289 nan 8.310 nan 0.000 0.514 335 W N 3.935 125.201 121.300 -0.057 0.000 2.591 335 W HA 0.316 4.975 4.660 -0.001 0.000 0.330 335 W C 0.526 177.039 176.519 -0.010 0.000 1.435 335 W CA -0.224 57.093 57.345 -0.047 0.000 1.350 335 W CB -0.136 29.334 29.460 0.017 0.000 1.434 335 W HN 0.054 nan 8.180 nan 0.000 0.553 336 N N 2.216 121.027 118.700 0.186 0.000 2.314 336 N HA 0.161 4.901 4.740 -0.001 0.000 0.294 336 N C 0.047 175.672 175.510 0.192 0.000 1.029 336 N CA -0.578 52.559 53.050 0.145 0.000 0.845 336 N CB 1.480 40.006 38.487 0.066 0.000 1.321 336 N HN 0.477 nan 8.380 nan 0.000 0.481 337 Q N 0.662 120.564 119.800 0.170 0.000 2.329 337 Q HA 0.094 4.433 4.340 -0.001 0.000 0.208 337 Q C 0.162 176.233 176.000 0.118 0.000 0.934 337 Q CA 0.224 56.130 55.803 0.171 0.000 0.951 337 Q CB 0.048 28.859 28.738 0.122 0.000 1.017 337 Q HN 0.734 nan 8.270 nan 0.000 0.490 338 T N 0.000 114.616 114.554 0.104 0.000 3.816 338 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 338 T CA 0.000 62.141 62.100 0.069 0.000 1.349 338 T CB 0.000 68.895 68.868 0.045 0.000 0.612 338 T HN 0.000 nan 8.240 nan 0.000 0.658