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 3af0_1_A DATA FIRST_RESID 6 DATA SEQUENCE EPSPYVEFDR RQWRALRMST PLALTEEELV GLRGLGEQID LLEVEEVYLP DATA SEQUENCE LARLIHLQVA ARQRLFAATA EFLGEPQQNP DRPVPFIIGV AGSVAVGKST DATA SEQUENCE TARVLQALLA RWDHHPRVDL VTTDGFLYPN AELQRRNLMH RKGFPESYNR DATA SEQUENCE RALMRFVTSV KSGSDYACAP VYSHLHYDII PGAEQVVRHP DILILEGLNV DATA SEQUENCE LQTGPTLMVS DLFDFSLYVD ARIEDIEQWY VSRFLAMRTT AFADPESHFH DATA SEQUENCE HYAAFSDSQA VVAAREIWRT INRPNLVENI LPTRPRATLV LRKDADHSIN DATA SEQUENCE RLRLRKL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.598 176.600 -0.003 0.000 1.382 6 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 6 E CB 0.000 29.700 29.700 0.000 0.000 0.812 7 P HA 0.357 nan 4.420 nan 0.000 0.272 7 P C -1.064 176.228 177.300 -0.014 0.000 1.240 7 P CA -0.497 62.596 63.100 -0.012 0.000 0.791 7 P CB 0.897 32.586 31.700 -0.019 0.000 0.978 8 S N 0.015 115.702 115.700 -0.021 0.000 2.541 8 S HA 0.488 4.957 4.470 -0.001 0.000 0.271 8 S C -2.293 172.251 174.600 -0.092 0.000 1.133 8 S CA -1.096 57.089 58.200 -0.025 0.000 0.876 8 S CB 1.463 64.692 63.200 0.048 0.000 1.105 8 S HN 0.308 nan 8.310 nan 0.000 0.470 9 P HA 0.164 nan 4.420 nan 0.000 0.236 9 P C -0.592 176.514 177.300 -0.324 0.000 1.177 9 P CA 0.510 63.396 63.100 -0.356 0.000 0.773 9 P CB -0.110 31.245 31.700 -0.575 0.000 0.878 10 Y N -0.611 119.688 120.300 -0.001 0.000 2.496 10 Y HA 0.476 5.026 4.550 -0.001 0.000 0.331 10 Y C 0.380 176.284 175.900 0.007 0.000 1.140 10 Y CA -1.371 56.736 58.100 0.011 0.000 1.166 10 Y CB 1.556 40.013 38.460 -0.006 0.000 1.249 10 Y HN -0.345 nan 8.280 nan 0.000 0.479 11 V N 2.526 122.563 119.914 0.205 0.000 2.588 11 V HA 0.499 4.618 4.120 -0.001 0.000 0.304 11 V C -0.848 175.243 176.094 -0.006 0.000 1.042 11 V CA -0.664 61.657 62.300 0.036 0.000 0.877 11 V CB 1.559 33.351 31.823 -0.050 0.000 0.996 11 V HN 0.768 nan 8.190 nan 0.000 0.425 12 E N 5.228 125.361 120.200 -0.111 0.000 2.331 12 E HA 0.431 4.781 4.350 -0.001 0.000 0.272 12 E C -1.302 175.156 176.600 -0.236 0.000 1.036 12 E CA 0.135 56.493 56.400 -0.070 0.000 0.864 12 E CB 1.687 31.355 29.700 -0.053 0.000 1.035 12 E HN 0.636 nan 8.360 nan 0.000 0.408 13 F N 0.681 120.675 119.950 0.073 0.000 2.577 13 F HA 0.174 4.701 4.527 -0.001 0.000 0.318 13 F C 0.471 176.311 175.800 0.067 0.000 1.065 13 F CA -1.036 57.037 58.000 0.122 0.000 0.929 13 F CB 1.534 40.698 39.000 0.273 0.000 1.237 13 F HN 0.313 nan 8.300 nan 0.000 0.468 14 D N -0.316 120.252 120.400 0.279 0.000 2.487 14 D HA 0.323 4.963 4.640 -0.001 0.000 0.262 14 D C 0.848 177.297 176.300 0.248 0.000 1.130 14 D CA -0.762 53.354 54.000 0.194 0.000 1.038 14 D CB 0.813 41.688 40.800 0.125 0.000 1.142 14 D HN 0.475 nan 8.370 nan 0.000 0.575 15 R N -0.828 119.775 120.500 0.171 0.000 2.115 15 R HA -0.035 4.305 4.340 -0.001 0.000 0.230 15 R C 2.048 178.472 176.300 0.207 0.000 1.111 15 R CA 0.789 57.002 56.100 0.188 0.000 0.976 15 R CB 0.103 30.475 30.300 0.120 0.000 0.870 15 R HN 0.340 nan 8.270 nan 0.000 0.445 16 R N 0.585 121.183 120.500 0.163 0.000 2.088 16 R HA -0.187 4.153 4.340 -0.001 0.000 0.232 16 R C 2.223 178.624 176.300 0.168 0.000 1.136 16 R CA 1.899 58.081 56.100 0.138 0.000 0.926 16 R CB -0.885 29.478 30.300 0.105 0.000 0.837 16 R HN 0.452 nan 8.270 nan 0.000 0.429 17 Q N -0.423 119.513 119.800 0.225 0.000 2.133 17 Q HA -0.210 4.130 4.340 -0.001 0.000 0.208 17 Q C 1.952 178.131 176.000 0.298 0.000 0.991 17 Q CA 1.607 57.588 55.803 0.298 0.000 0.867 17 Q CB -0.274 28.715 28.738 0.418 0.000 0.911 17 Q HN 0.517 nan 8.270 nan 0.000 0.417 18 W N 2.284 123.649 121.300 0.108 0.000 2.443 18 W HA -0.123 4.538 4.660 0.001 0.000 0.296 18 W C 1.977 178.457 176.519 -0.064 0.000 1.202 18 W CA 1.568 58.862 57.345 -0.085 0.000 1.312 18 W CB 0.054 29.433 29.460 -0.136 0.000 1.120 18 W HN 0.127 nan 8.180 nan 0.000 0.536 19 R N 0.687 121.238 120.500 0.084 0.000 2.148 19 R HA 0.028 4.367 4.340 -0.001 0.000 0.227 19 R C 2.251 178.509 176.300 -0.069 0.000 1.103 19 R CA 1.524 57.631 56.100 0.012 0.000 0.983 19 R CB -1.359 28.995 30.300 0.089 0.000 0.874 19 R HN -0.042 nan 8.270 nan 0.000 0.451 20 A N 2.191 124.983 122.820 -0.046 0.000 1.986 20 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 20 A C 2.104 179.611 177.584 -0.129 0.000 1.171 20 A CA 1.318 53.322 52.037 -0.055 0.000 0.640 20 A CB -0.597 18.398 19.000 -0.008 0.000 0.811 20 A HN 0.354 nan 8.150 nan 0.000 0.451 21 L N -0.788 120.276 121.223 -0.266 0.000 2.650 21 L HA 0.015 4.354 4.340 -0.001 0.000 0.235 21 L C 2.323 179.007 176.870 -0.310 0.000 1.149 21 L CA 0.561 55.194 54.840 -0.346 0.000 0.887 21 L CB -0.475 41.231 42.059 -0.589 0.000 1.021 21 L HN 0.503 nan 8.230 nan 0.000 0.441 22 R N 0.381 120.748 120.500 -0.222 0.000 2.115 22 R HA -0.135 4.205 4.340 -0.001 0.000 0.230 22 R C 1.269 177.515 176.300 -0.090 0.000 1.111 22 R CA 0.574 56.590 56.100 -0.141 0.000 0.976 22 R CB 0.128 30.385 30.300 -0.071 0.000 0.870 22 R HN 0.078 nan 8.270 nan 0.000 0.445 23 M N -0.368 119.186 119.600 -0.077 0.000 7.319 23 M HA -0.352 4.128 4.480 -0.001 0.000 0.345 23 M C 1.490 177.782 176.300 -0.014 0.000 0.480 23 M CA 2.335 57.611 55.300 -0.040 0.000 1.311 23 M CB -2.273 30.304 32.600 -0.037 0.000 0.421 23 M HN 0.295 nan 8.290 nan 0.000 1.020 24 S N 0.137 115.838 115.700 0.003 0.000 2.593 24 S HA 0.073 4.543 4.470 -0.001 0.000 0.217 24 S C 0.240 174.863 174.600 0.039 0.000 0.966 24 S CA 0.639 58.851 58.200 0.020 0.000 0.914 24 S CB -0.528 62.688 63.200 0.026 0.000 0.776 24 S HN 0.613 nan 8.310 nan 0.000 0.523 25 T N 5.716 120.292 114.554 0.035 0.000 2.829 25 T HA 0.230 4.579 4.350 -0.001 0.000 0.293 25 T C -2.442 172.300 174.700 0.071 0.000 0.970 25 T CA -0.818 61.320 62.100 0.064 0.000 1.168 25 T CB 0.685 69.567 68.868 0.023 0.000 0.911 25 T HN 0.399 nan 8.240 nan 0.000 0.535 26 P HA 0.207 nan 4.420 nan 0.000 0.271 26 P C -0.678 176.673 177.300 0.085 0.000 1.218 26 P CA -0.790 62.361 63.100 0.085 0.000 0.780 26 P CB 0.644 32.401 31.700 0.095 0.000 0.901 27 L N 2.468 123.729 121.223 0.064 0.000 2.272 27 L HA 0.550 4.890 4.340 -0.001 0.000 0.289 27 L C 0.383 177.288 176.870 0.057 0.000 1.032 27 L CA -0.448 54.427 54.840 0.059 0.000 0.810 27 L CB 0.415 42.500 42.059 0.044 0.000 1.205 27 L HN 0.493 nan 8.230 nan 0.000 0.422 28 A N 5.663 128.521 122.820 0.065 0.000 2.701 28 A HA 0.521 4.841 4.320 -0.001 0.000 0.297 28 A C -0.638 176.973 177.584 0.046 0.000 1.197 28 A CA -0.227 51.848 52.037 0.064 0.000 0.963 28 A CB -0.298 18.758 19.000 0.094 0.000 1.175 28 A HN 0.510 nan 8.150 nan 0.000 0.531 29 L N 0.713 121.953 121.223 0.029 0.000 2.381 29 L HA 0.513 4.853 4.340 -0.001 0.000 0.274 29 L C 0.246 177.117 176.870 0.002 0.000 0.988 29 L CA 0.198 55.044 54.840 0.011 0.000 0.824 29 L CB 1.860 43.917 42.059 -0.003 0.000 1.263 29 L HN 0.266 nan 8.230 nan 0.000 0.410 30 T N 1.379 115.932 114.554 -0.003 0.000 2.813 30 T HA 0.097 4.447 4.350 -0.001 0.000 0.297 30 T C 1.142 175.831 174.700 -0.018 0.000 1.036 30 T CA -0.423 61.673 62.100 -0.008 0.000 1.044 30 T CB 0.773 69.636 68.868 -0.009 0.000 0.993 30 T HN 0.643 nan 8.240 nan 0.000 0.535 31 E N 0.208 120.397 120.200 -0.019 0.000 2.106 31 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 31 E C 2.115 178.697 176.600 -0.030 0.000 0.984 31 E CA 1.008 57.392 56.400 -0.027 0.000 0.806 31 E CB 0.059 29.745 29.700 -0.023 0.000 0.750 31 E HN 0.830 nan 8.360 nan 0.000 0.458 32 E N 0.605 120.790 120.200 -0.024 0.000 2.204 32 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 32 E C 1.617 178.200 176.600 -0.027 0.000 0.989 32 E CA 1.106 57.491 56.400 -0.025 0.000 0.824 32 E CB 0.138 29.826 29.700 -0.020 0.000 0.756 32 E HN 0.231 nan 8.360 nan 0.000 0.477 33 E N -0.012 120.173 120.200 -0.025 0.000 2.076 33 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 33 E C 1.973 178.550 176.600 -0.038 0.000 0.979 33 E CA 0.678 57.063 56.400 -0.025 0.000 0.807 33 E CB -0.052 29.638 29.700 -0.017 0.000 0.761 33 E HN 0.213 nan 8.360 nan 0.000 0.454 34 L N 0.784 121.979 121.223 -0.046 0.000 2.079 34 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 34 L C 2.134 178.962 176.870 -0.070 0.000 1.081 34 L CA 1.382 56.181 54.840 -0.068 0.000 0.752 34 L CB -0.468 41.547 42.059 -0.073 0.000 0.896 34 L HN -0.022 nan 8.230 nan 0.000 0.433 35 V N 0.189 120.068 119.914 -0.058 0.000 2.324 35 V HA -0.263 3.856 4.120 -0.001 0.000 0.250 35 V C 2.425 178.484 176.094 -0.058 0.000 1.060 35 V CA 1.986 64.250 62.300 -0.059 0.000 1.042 35 V CB -1.296 30.498 31.823 -0.050 0.000 0.650 35 V HN 0.665 nan 8.190 nan 0.000 0.450 36 G N -1.342 107.429 108.800 -0.048 0.000 2.848 36 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.208 36 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.208 36 G C 1.253 176.128 174.900 -0.043 0.000 1.152 36 G CA 0.210 45.285 45.100 -0.041 0.000 0.789 36 G HN 0.528 nan 8.290 nan 0.000 0.531 37 L N -0.265 120.926 121.223 -0.054 0.000 2.590 37 L HA 0.283 4.623 4.340 -0.001 0.000 0.227 37 L C 1.357 178.187 176.870 -0.067 0.000 1.099 37 L CA -0.329 54.478 54.840 -0.055 0.000 0.872 37 L CB 0.149 42.170 42.059 -0.065 0.000 1.088 37 L HN 0.165 nan 8.230 nan 0.000 0.479 38 R N 0.681 121.134 120.500 -0.078 0.000 2.349 38 R HA 0.567 4.907 4.340 -0.001 0.000 0.299 38 R C 0.169 176.417 176.300 -0.087 0.000 1.027 38 R CA -0.353 55.693 56.100 -0.091 0.000 0.958 38 R CB 0.796 31.030 30.300 -0.111 0.000 1.047 38 R HN -0.058 nan 8.270 nan 0.000 0.468 39 G N 2.413 111.161 108.800 -0.087 0.000 2.537 39 G HA2 0.274 4.233 3.960 -0.001 0.000 0.273 39 G HA3 0.274 4.233 3.960 -0.001 0.000 0.273 39 G C -0.542 174.289 174.900 -0.116 0.000 1.189 39 G CA -1.016 44.032 45.100 -0.087 0.000 0.881 39 G HN 0.550 nan 8.290 nan 0.000 0.535 40 L N 1.086 122.239 121.223 -0.117 0.000 2.706 40 L HA 0.270 4.610 4.340 -0.001 0.000 0.282 40 L C 1.622 178.395 176.870 -0.161 0.000 1.219 40 L CA 2.205 56.962 54.840 -0.139 0.000 0.935 40 L CB 0.085 42.058 42.059 -0.144 0.000 1.204 40 L HN 1.396 nan 8.230 nan 0.000 0.491 41 G N 2.389 111.062 108.800 -0.211 0.000 2.195 41 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.246 41 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.246 41 G C 0.295 174.877 174.900 -0.530 0.000 0.984 41 G CA 0.049 44.962 45.100 -0.312 0.000 0.633 41 G HN 0.555 nan 8.290 nan 0.000 0.525 42 E N 0.073 120.051 120.200 -0.369 0.000 2.283 42 E HA 0.456 4.805 4.350 -0.001 0.000 0.278 42 E C 0.740 177.136 176.600 -0.340 0.000 1.027 42 E CA -0.293 55.878 56.400 -0.381 0.000 0.843 42 E CB 1.280 30.865 29.700 -0.193 0.000 1.062 42 E HN 0.502 nan 8.360 nan 0.000 0.401 43 Q N 1.782 121.374 119.800 -0.347 0.000 2.188 43 Q HA 0.297 4.637 4.340 -0.001 0.000 0.212 43 Q C 0.372 176.290 176.000 -0.137 0.000 0.846 43 Q CA -0.259 55.392 55.803 -0.253 0.000 0.989 43 Q CB 0.572 29.141 28.738 -0.281 0.000 1.114 43 Q HN 0.522 nan 8.270 nan 0.000 0.488 44 I N 2.298 122.795 120.570 -0.122 0.000 2.648 44 I HA -0.016 4.154 4.170 -0.001 0.000 0.284 44 I C -0.534 175.533 176.117 -0.082 0.000 1.153 44 I CA 0.077 61.327 61.300 -0.084 0.000 1.426 44 I CB 0.468 38.399 38.000 -0.114 0.000 1.381 44 I HN 0.220 nan 8.210 nan 0.000 0.571 45 D N 5.668 126.036 120.400 -0.053 0.000 2.553 45 D HA 0.188 4.828 4.640 -0.001 0.000 0.249 45 D C 0.567 176.846 176.300 -0.035 0.000 1.062 45 D CA -0.708 53.265 54.000 -0.046 0.000 1.085 45 D CB 0.731 41.514 40.800 -0.029 0.000 1.350 45 D HN 0.267 nan 8.370 nan 0.000 0.575 46 L N -0.372 120.836 121.223 -0.026 0.000 2.187 46 L HA -0.053 4.287 4.340 -0.001 0.000 0.213 46 L C 2.064 178.944 176.870 0.016 0.000 1.100 46 L CA 1.099 55.932 54.840 -0.012 0.000 0.765 46 L CB -1.103 40.952 42.059 -0.007 0.000 0.904 46 L HN 0.559 nan 8.230 nan 0.000 0.437 47 L N -0.555 120.680 121.223 0.021 0.000 2.027 47 L HA -0.187 4.153 4.340 -0.001 0.000 0.206 47 L C 2.496 179.409 176.870 0.072 0.000 1.074 47 L CA 1.678 56.544 54.840 0.042 0.000 0.745 47 L CB -0.572 41.508 42.059 0.036 0.000 0.898 47 L HN 0.339 nan 8.230 nan 0.000 0.433 48 E N -0.954 119.290 120.200 0.073 0.000 2.085 48 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 48 E C 2.081 178.813 176.600 0.219 0.000 0.994 48 E CA 1.857 58.337 56.400 0.133 0.000 0.801 48 E CB -0.042 29.730 29.700 0.120 0.000 0.743 48 E HN 0.419 nan 8.360 nan 0.000 0.453 49 V N 0.979 120.962 119.914 0.115 0.000 2.332 49 V HA -0.280 3.840 4.120 -0.001 0.000 0.248 49 V C 2.107 178.310 176.094 0.182 0.000 1.055 49 V CA 2.172 64.548 62.300 0.125 0.000 1.038 49 V CB -0.541 31.266 31.823 -0.027 0.000 0.651 49 V HN 0.283 nan 8.190 nan 0.000 0.450 50 E N -0.236 120.036 120.200 0.120 0.000 2.047 50 E HA -0.186 4.164 4.350 -0.001 0.000 0.191 50 E C 2.306 178.980 176.600 0.122 0.000 0.987 50 E CA 1.404 57.864 56.400 0.099 0.000 0.799 50 E CB -0.051 29.689 29.700 0.068 0.000 0.752 50 E HN 0.695 nan 8.360 nan 0.000 0.449 51 E N -0.340 119.950 120.200 0.149 0.000 2.250 51 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 51 E C 1.802 178.578 176.600 0.293 0.000 0.986 51 E CA 0.502 57.004 56.400 0.170 0.000 0.849 51 E CB 0.691 30.479 29.700 0.147 0.000 0.797 51 E HN 0.074 nan 8.360 nan 0.000 0.482 52 V N -0.478 119.610 119.914 0.289 0.000 2.911 52 V HA -0.047 4.073 4.120 -0.001 0.000 0.237 52 V C 1.234 177.460 176.094 0.220 0.000 1.156 52 V CA 0.631 63.083 62.300 0.254 0.000 1.180 52 V CB -0.055 31.794 31.823 0.043 0.000 0.932 52 V HN 0.163 nan 8.190 nan 0.000 0.483 53 Y N -0.349 120.038 120.300 0.146 0.000 2.544 53 Y HA 0.164 4.713 4.550 -0.001 0.000 0.286 53 Y C 2.018 177.963 175.900 0.075 0.000 1.141 53 Y CA 0.765 58.924 58.100 0.098 0.000 1.299 53 Y CB 0.220 38.707 38.460 0.044 0.000 1.030 53 Y HN 0.157 nan 8.280 nan 0.000 0.543 54 L N -0.417 120.922 121.223 0.193 0.000 2.145 54 L HA 0.014 4.354 4.340 -0.001 0.000 0.201 54 L C -0.566 176.297 176.870 -0.013 0.000 1.075 54 L CA 0.376 55.264 54.840 0.081 0.000 0.773 54 L CB -1.359 40.741 42.059 0.067 0.000 0.936 54 L HN 0.082 nan 8.230 nan 0.000 0.451 55 P HA -0.244 nan 4.420 nan 0.000 0.215 55 P C 1.769 178.981 177.300 -0.147 0.000 1.163 55 P CA 1.368 64.301 63.100 -0.278 0.000 0.894 55 P CB -0.019 31.219 31.700 -0.770 0.000 0.791 56 L N -0.184 121.120 121.223 0.135 0.000 1.997 56 L HA -0.225 4.114 4.340 -0.001 0.000 0.216 56 L C 2.256 179.047 176.870 -0.131 0.000 1.074 56 L CA 2.580 57.493 54.840 0.122 0.000 0.763 56 L CB -1.572 40.552 42.059 0.109 0.000 0.890 56 L HN -0.074 nan 8.230 nan 0.000 0.434 57 A N -0.654 122.087 122.820 -0.132 0.000 1.972 57 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 57 A C 2.510 179.843 177.584 -0.417 0.000 1.169 57 A CA 1.783 53.644 52.037 -0.294 0.000 0.635 57 A CB -0.662 18.249 19.000 -0.149 0.000 0.810 57 A HN 0.592 nan 8.150 nan 0.000 0.446 58 R N -0.751 119.605 120.500 -0.240 0.000 2.064 58 R HA -0.103 4.237 4.340 -0.001 0.000 0.228 58 R C 2.106 178.268 176.300 -0.230 0.000 1.144 58 R CA 1.596 57.574 56.100 -0.202 0.000 0.932 58 R CB -0.590 29.615 30.300 -0.158 0.000 0.833 58 R HN 0.380 nan 8.270 nan 0.000 0.429 59 L N 1.612 122.706 121.223 -0.215 0.000 2.058 59 L HA -0.264 4.076 4.340 -0.001 0.000 0.226 59 L C 2.089 178.793 176.870 -0.276 0.000 1.089 59 L CA 1.968 56.703 54.840 -0.176 0.000 0.799 59 L CB -0.550 41.457 42.059 -0.086 0.000 0.900 59 L HN 0.375 nan 8.230 nan 0.000 0.442 60 I N -1.453 118.820 120.570 -0.494 0.000 2.286 60 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 60 I C 2.368 178.116 176.117 -0.616 0.000 1.115 60 I CA 1.084 61.986 61.300 -0.664 0.000 1.392 60 I CB -0.563 36.951 38.000 -0.810 0.000 1.065 60 I HN 0.421 nan 8.210 nan 0.000 0.418 61 H N 0.471 119.270 119.070 -0.451 0.000 2.395 61 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 61 H C 2.413 177.602 175.328 -0.233 0.000 1.070 61 H CA 1.114 56.905 56.048 -0.429 0.000 1.356 61 H CB -0.269 29.108 29.762 -0.642 0.000 1.401 61 H HN 0.316 nan 8.280 nan 0.000 0.524 62 L N 0.675 121.854 121.223 -0.073 0.000 2.042 62 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 62 L C 2.559 179.419 176.870 -0.016 0.000 1.076 62 L CA 1.340 56.165 54.840 -0.024 0.000 0.749 62 L CB -0.364 41.681 42.059 -0.024 0.000 0.893 62 L HN 0.302 nan 8.230 nan 0.000 0.432 63 Q N -0.633 119.133 119.800 -0.057 0.000 2.123 63 Q HA -0.106 4.234 4.340 -0.001 0.000 0.199 63 Q C 2.402 178.394 176.000 -0.013 0.000 0.966 63 Q CA 1.173 56.997 55.803 0.036 0.000 0.845 63 Q CB -0.191 28.648 28.738 0.168 0.000 0.907 63 Q HN 0.417 nan 8.270 nan 0.000 0.439 64 V N 1.709 121.417 119.914 -0.343 0.000 2.255 64 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 64 V C 2.512 178.605 176.094 -0.002 0.000 1.051 64 V CA 1.961 64.032 62.300 -0.382 0.000 1.018 64 V CB -1.278 30.257 31.823 -0.480 0.000 0.641 64 V HN 0.340 nan 8.190 nan 0.000 0.445 65 A N 0.299 123.132 122.820 0.022 0.000 1.869 65 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 65 A C 2.447 180.091 177.584 0.101 0.000 1.203 65 A CA 2.891 54.974 52.037 0.078 0.000 0.638 65 A CB -1.110 17.934 19.000 0.072 0.000 0.831 65 A HN 0.641 nan 8.150 nan 0.000 0.450 66 A N -0.886 121.991 122.820 0.095 0.000 1.902 66 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 66 A C 2.198 179.863 177.584 0.136 0.000 1.181 66 A CA 2.068 54.167 52.037 0.103 0.000 0.623 66 A CB -0.406 18.649 19.000 0.092 0.000 0.818 66 A HN 0.483 nan 8.150 nan 0.000 0.443 67 R N -0.270 120.359 120.500 0.215 0.000 2.189 67 R HA -0.035 4.305 4.340 -0.001 0.000 0.218 67 R C 2.122 178.612 176.300 0.317 0.000 1.074 67 R CA 1.473 57.736 56.100 0.272 0.000 0.991 67 R CB -0.372 30.229 30.300 0.501 0.000 0.883 67 R HN 0.695 nan 8.270 nan 0.000 0.457 68 Q N -0.980 118.997 119.800 0.295 0.000 2.083 68 Q HA -0.114 4.226 4.340 -0.001 0.000 0.198 68 Q C 2.423 178.555 176.000 0.221 0.000 0.969 68 Q CA 1.822 57.808 55.803 0.305 0.000 0.838 68 Q CB -0.058 28.811 28.738 0.218 0.000 0.900 68 Q HN 0.443 nan 8.270 nan 0.000 0.436 69 R N 0.979 121.564 120.500 0.142 0.000 2.117 69 R HA -0.164 4.175 4.340 -0.001 0.000 0.243 69 R C 1.910 178.246 176.300 0.060 0.000 1.143 69 R CA 1.742 57.897 56.100 0.092 0.000 0.968 69 R CB -1.619 28.721 30.300 0.067 0.000 0.863 69 R HN 0.364 nan 8.270 nan 0.000 0.444 70 L N -1.114 120.119 121.223 0.016 0.000 2.046 70 L HA -0.007 4.333 4.340 -0.001 0.000 0.208 70 L C 2.327 179.093 176.870 -0.173 0.000 1.077 70 L CA 1.834 56.600 54.840 -0.123 0.000 0.747 70 L CB -0.160 41.748 42.059 -0.251 0.000 0.896 70 L HN 0.413 nan 8.230 nan 0.000 0.432 71 F N -0.765 119.224 119.950 0.065 0.000 2.293 71 F HA 0.008 4.534 4.527 -0.002 0.000 0.297 71 F C 2.460 178.297 175.800 0.062 0.000 1.089 71 F CA 0.787 58.823 58.000 0.060 0.000 1.377 71 F CB -0.844 38.195 39.000 0.065 0.000 1.051 71 F HN 0.101 nan 8.300 nan 0.000 0.511 72 A N 0.124 123.077 122.820 0.222 0.000 1.972 72 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 72 A C 2.399 180.053 177.584 0.117 0.000 1.169 72 A CA 1.668 53.795 52.037 0.151 0.000 0.635 72 A CB -1.114 17.959 19.000 0.122 0.000 0.810 72 A HN 0.292 nan 8.150 nan 0.000 0.446 73 A N -1.148 121.725 122.820 0.088 0.000 1.897 73 A HA -0.031 4.288 4.320 -0.001 0.000 0.215 73 A C 2.287 179.936 177.584 0.108 0.000 1.181 73 A CA 2.110 54.191 52.037 0.073 0.000 0.620 73 A CB -1.120 17.895 19.000 0.025 0.000 0.821 73 A HN 0.401 nan 8.150 nan 0.000 0.443 74 T N 0.298 114.910 114.554 0.098 0.000 2.746 74 T HA -0.006 4.344 4.350 -0.001 0.000 0.267 74 T C 2.171 177.005 174.700 0.222 0.000 1.039 74 T CA 1.509 63.700 62.100 0.151 0.000 1.142 74 T CB -0.359 68.572 68.868 0.105 0.000 0.866 74 T HN 0.565 nan 8.240 nan 0.000 0.444 75 A N 1.138 124.062 122.820 0.173 0.000 1.969 75 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 75 A C 2.188 179.836 177.584 0.107 0.000 1.169 75 A CA 1.634 53.753 52.037 0.137 0.000 0.635 75 A CB -0.474 18.598 19.000 0.119 0.000 0.810 75 A HN 0.618 nan 8.150 nan 0.000 0.445 76 E N -0.935 119.335 120.200 0.117 0.000 2.047 76 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 76 E C 1.781 178.434 176.600 0.088 0.000 0.987 76 E CA 1.358 57.811 56.400 0.088 0.000 0.799 76 E CB -0.308 29.445 29.700 0.089 0.000 0.752 76 E HN 0.597 nan 8.360 nan 0.000 0.449 77 F N 1.435 121.397 119.950 0.021 0.000 2.126 77 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 77 F C 1.710 177.520 175.800 0.016 0.000 1.096 77 F CA 1.306 59.315 58.000 0.015 0.000 1.255 77 F CB -0.076 38.931 39.000 0.012 0.000 0.997 77 F HN 0.001 nan 8.300 nan 0.000 0.479 78 L N 0.524 121.683 121.223 -0.107 0.000 2.610 78 L HA 0.173 4.513 4.340 -0.001 0.000 0.232 78 L C 1.443 178.225 176.870 -0.147 0.000 1.149 78 L CA 0.485 55.217 54.840 -0.181 0.000 0.872 78 L CB -1.354 40.730 42.059 0.042 0.000 0.992 78 L HN 0.439 nan 8.230 nan 0.000 0.447 79 G N 1.350 110.077 108.800 -0.122 0.000 2.366 79 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.299 79 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.299 79 G C -0.002 174.876 174.900 -0.036 0.000 1.020 79 G CA 0.200 45.255 45.100 -0.076 0.000 1.026 79 G HN 0.486 nan 8.290 nan 0.000 0.512 80 E N 0.256 120.452 120.200 -0.007 0.000 2.248 80 E HA 0.457 4.806 4.350 -0.001 0.000 0.272 80 E C -1.491 175.117 176.600 0.013 0.000 1.008 80 E CA -1.902 54.502 56.400 0.007 0.000 0.856 80 E CB 1.000 30.716 29.700 0.027 0.000 1.120 80 E HN 0.187 nan 8.360 nan 0.000 0.397 81 P HA -0.197 nan 4.420 nan 0.000 0.272 81 P C 0.025 177.338 177.300 0.022 0.000 1.194 81 P CA 0.553 63.661 63.100 0.013 0.000 0.777 81 P CB 0.569 32.275 31.700 0.010 0.000 0.814 82 Q N 0.940 120.753 119.800 0.022 0.000 2.311 82 Q HA -0.102 4.237 4.340 -0.001 0.000 0.203 82 Q C -0.020 176.002 176.000 0.037 0.000 0.954 82 Q CA 0.888 56.709 55.803 0.030 0.000 0.885 82 Q CB -0.075 28.678 28.738 0.025 0.000 0.963 82 Q HN 0.450 nan 8.270 nan 0.000 0.471 83 Q N 1.392 121.210 119.800 0.030 0.000 2.334 83 Q HA -0.135 4.205 4.340 -0.001 0.000 0.295 83 Q C -1.564 174.456 176.000 0.032 0.000 1.179 83 Q CA 0.529 56.352 55.803 0.032 0.000 0.704 83 Q CB -1.289 27.477 28.738 0.047 0.000 0.828 83 Q HN 0.662 nan 8.270 nan 0.000 0.317 84 N N 4.880 123.594 118.700 0.024 0.000 2.412 84 N HA 0.139 4.879 4.740 -0.001 0.000 0.258 84 N C -2.121 173.414 175.510 0.041 0.000 1.236 84 N CA -0.904 52.161 53.050 0.025 0.000 0.882 84 N CB 0.561 39.057 38.487 0.015 0.000 1.066 84 N HN 0.352 nan 8.380 nan 0.000 0.465 85 P HA 0.032 nan 4.420 nan 0.000 0.241 85 P C -0.387 176.976 177.300 0.104 0.000 1.191 85 P CA 0.656 63.798 63.100 0.069 0.000 0.771 85 P CB 0.254 31.979 31.700 0.042 0.000 0.929 86 D N -0.249 120.201 120.400 0.083 0.000 2.325 86 D HA 0.048 4.687 4.640 -0.001 0.000 0.234 86 D C 0.554 176.913 176.300 0.098 0.000 1.122 86 D CA 0.393 54.463 54.000 0.117 0.000 0.850 86 D CB 0.149 40.996 40.800 0.079 0.000 0.921 86 D HN 0.172 nan 8.370 nan 0.000 0.513 87 R N 1.067 121.616 120.500 0.081 0.000 3.066 87 R HA 0.101 4.441 4.340 -0.001 0.000 0.201 87 R C -2.964 173.367 176.300 0.053 0.000 1.606 87 R CA -0.750 55.388 56.100 0.063 0.000 1.062 87 R CB 1.389 31.687 30.300 -0.003 0.000 1.545 87 R HN -0.072 nan 8.270 nan 0.000 0.543 88 P HA 0.020 nan 4.420 nan 0.000 0.302 88 P C -0.342 176.966 177.300 0.012 0.000 1.301 88 P CA -0.384 62.751 63.100 0.059 0.000 0.745 88 P CB 0.652 32.411 31.700 0.098 0.000 1.331 89 V N 0.529 120.421 119.914 -0.037 0.000 2.408 89 V HA 0.252 4.371 4.120 -0.001 0.000 0.267 89 V C -2.324 173.716 176.094 -0.089 0.000 1.047 89 V CA -2.179 60.025 62.300 -0.159 0.000 0.937 89 V CB -0.206 31.348 31.823 -0.447 0.000 0.999 89 V HN 0.370 nan 8.190 nan 0.000 0.472 90 P HA 0.031 nan 4.420 nan 0.000 0.263 90 P C -0.866 176.498 177.300 0.108 0.000 1.175 90 P CA 0.327 63.451 63.100 0.041 0.000 0.761 90 P CB 0.098 31.804 31.700 0.010 0.000 0.794 91 F N 4.500 124.463 119.950 0.022 0.000 2.420 91 F HA 0.275 4.802 4.527 0.000 0.000 0.352 91 F C 0.055 175.902 175.800 0.078 0.000 1.108 91 F CA -0.265 57.775 58.000 0.066 0.000 1.162 91 F CB 0.312 39.350 39.000 0.063 0.000 1.118 91 F HN 0.111 nan 8.300 nan 0.000 0.510 92 I N 7.967 128.464 120.570 -0.123 0.000 2.354 92 I HA 0.327 4.497 4.170 -0.001 0.000 0.292 92 I C -0.228 175.857 176.117 -0.054 0.000 0.989 92 I CA -0.550 60.759 61.300 0.015 0.000 1.188 92 I CB 1.152 39.236 38.000 0.139 0.000 1.342 92 I HN 0.452 nan 8.210 nan 0.000 0.457 93 I N 4.852 125.411 120.570 -0.019 0.000 2.406 93 I HA 0.493 4.662 4.170 -0.001 0.000 0.290 93 I C 0.617 176.474 176.117 -0.432 0.000 0.999 93 I CA -0.580 60.653 61.300 -0.111 0.000 1.124 93 I CB 2.135 40.179 38.000 0.074 0.000 1.289 93 I HN 0.607 nan 8.210 nan 0.000 0.441 94 G N 5.056 113.281 108.800 -0.959 0.000 2.367 94 G HA2 0.594 4.554 3.960 -0.001 0.000 0.314 94 G HA3 0.594 4.554 3.960 -0.001 0.000 0.314 94 G C -0.847 173.787 174.900 -0.444 0.000 1.130 94 G CA -0.342 44.047 45.100 -1.185 0.000 0.864 94 G HN 0.356 nan 8.290 nan 0.000 0.486 95 V N 1.161 120.921 119.914 -0.255 0.000 2.443 95 V HA 0.736 4.855 4.120 -0.001 0.000 0.293 95 V C 0.294 176.325 176.094 -0.105 0.000 1.021 95 V CA -0.555 61.671 62.300 -0.123 0.000 0.848 95 V CB 0.878 32.666 31.823 -0.057 0.000 0.998 95 V HN 1.155 nan 8.190 nan 0.000 0.424 96 A N 3.362 126.110 122.820 -0.121 0.000 2.387 96 A HA 1.105 5.424 4.320 -0.001 0.000 0.298 96 A C 0.158 177.495 177.584 -0.412 0.000 1.165 96 A CA -0.217 51.716 52.037 -0.173 0.000 0.814 96 A CB 2.038 21.001 19.000 -0.063 0.000 1.357 96 A HN 1.961 nan 8.150 nan 0.000 0.443 97 G N -1.160 107.359 108.800 -0.468 0.000 2.369 97 G HA2 0.501 4.461 3.960 -0.001 0.000 0.307 97 G HA3 0.501 4.461 3.960 -0.001 0.000 0.307 97 G C -0.141 174.613 174.900 -0.243 0.000 1.327 97 G CA 0.094 44.808 45.100 -0.643 0.000 0.963 97 G HN 1.765 nan 8.290 nan 0.000 0.590 98 S N -1.426 114.187 115.700 -0.144 0.000 2.569 98 S HA 0.371 4.841 4.470 -0.001 0.000 0.274 98 S C 1.175 175.808 174.600 0.055 0.000 1.353 98 S CA 0.131 58.321 58.200 -0.016 0.000 1.023 98 S CB 0.660 63.906 63.200 0.077 0.000 0.876 98 S HN 1.511 nan 8.310 nan 0.000 0.540 99 V N 3.922 123.887 119.914 0.086 0.000 2.928 99 V HA 0.274 4.393 4.120 -0.001 0.000 0.307 99 V C 1.397 177.667 176.094 0.292 0.000 1.105 99 V CA 1.369 63.778 62.300 0.182 0.000 1.223 99 V CB -0.047 31.886 31.823 0.182 0.000 0.930 99 V HN 1.733 nan 8.190 nan 0.000 0.499 100 A N 3.348 126.354 122.820 0.309 0.000 3.172 100 A HA -0.160 4.160 4.320 -0.001 0.000 0.263 100 A C 1.180 179.004 177.584 0.399 0.000 1.215 100 A CA 1.063 53.321 52.037 0.369 0.000 1.065 100 A CB -1.882 17.421 19.000 0.505 0.000 1.148 100 A HN 1.319 nan 8.150 nan 0.000 0.904 101 V N -0.932 119.166 119.914 0.307 0.000 3.650 101 V HA 0.458 4.578 4.120 -0.001 0.000 0.271 101 V C 1.767 178.000 176.094 0.231 0.000 1.281 101 V CA 2.091 64.608 62.300 0.362 0.000 1.120 101 V CB 0.038 31.979 31.823 0.198 0.000 0.856 101 V HN 2.414 nan 8.190 nan 0.000 0.443 102 G N 0.341 109.231 108.800 0.149 0.000 2.141 102 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.231 102 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.231 102 G C 0.810 175.746 174.900 0.060 0.000 0.984 102 G CA 0.563 45.711 45.100 0.079 0.000 0.660 102 G HN 0.451 nan 8.290 nan 0.000 0.525 103 K N 0.297 120.726 120.400 0.049 0.000 2.077 103 K HA -0.187 4.133 4.320 -0.001 0.000 0.213 103 K C 2.680 179.301 176.600 0.036 0.000 1.051 103 K CA 1.825 58.127 56.287 0.024 0.000 0.929 103 K CB -0.371 32.130 32.500 0.001 0.000 0.715 103 K HN 0.342 nan 8.250 nan 0.000 0.451 104 S N -0.074 115.649 115.700 0.037 0.000 2.372 104 S HA -0.203 4.266 4.470 -0.001 0.000 0.227 104 S C 1.964 176.576 174.600 0.021 0.000 1.044 104 S CA 2.070 60.289 58.200 0.031 0.000 1.050 104 S CB -0.321 62.893 63.200 0.023 0.000 0.901 104 S HN 0.379 nan 8.310 nan 0.000 0.447 105 T N 0.845 115.406 114.554 0.012 0.000 2.701 105 T HA -0.062 4.288 4.350 -0.001 0.000 0.263 105 T C 1.981 176.687 174.700 0.010 0.000 1.040 105 T CA 1.728 63.821 62.100 -0.013 0.000 1.147 105 T CB -0.799 68.048 68.868 -0.035 0.000 0.865 105 T HN 0.465 nan 8.240 nan 0.000 0.426 106 T N 2.011 116.613 114.554 0.081 0.000 2.685 106 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 106 T C 2.237 177.029 174.700 0.154 0.000 1.034 106 T CA 1.388 63.608 62.100 0.200 0.000 1.149 106 T CB -0.473 68.512 68.868 0.195 0.000 0.860 106 T HN 0.433 nan 8.240 nan 0.000 0.449 107 A N 1.266 124.135 122.820 0.081 0.000 1.898 107 A HA 0.014 4.333 4.320 -0.001 0.000 0.214 107 A C 2.369 179.984 177.584 0.051 0.000 1.183 107 A CA 1.012 53.088 52.037 0.065 0.000 0.622 107 A CB -0.413 18.614 19.000 0.044 0.000 0.824 107 A HN 0.371 nan 8.150 nan 0.000 0.444 108 R N -0.501 120.017 120.500 0.030 0.000 2.091 108 R HA -0.106 4.233 4.340 -0.001 0.000 0.238 108 R C 2.046 178.342 176.300 -0.008 0.000 1.136 108 R CA 1.516 57.623 56.100 0.011 0.000 0.959 108 R CB -0.576 29.721 30.300 -0.005 0.000 0.856 108 R HN 0.396 nan 8.270 nan 0.000 0.437 109 V N 1.307 121.197 119.914 -0.040 0.000 2.237 109 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 109 V C 2.242 178.332 176.094 -0.007 0.000 1.046 109 V CA 1.620 63.857 62.300 -0.105 0.000 1.007 109 V CB -0.543 31.060 31.823 -0.366 0.000 0.638 109 V HN 0.233 nan 8.190 nan 0.000 0.445 110 L N 0.112 121.389 121.223 0.091 0.000 2.021 110 L HA -0.284 4.055 4.340 -0.001 0.000 0.215 110 L C 2.560 179.461 176.870 0.053 0.000 1.074 110 L CA 2.478 57.384 54.840 0.110 0.000 0.760 110 L CB -0.965 41.166 42.059 0.119 0.000 0.889 110 L HN 0.475 nan 8.230 nan 0.000 0.433 111 Q N -1.270 118.559 119.800 0.047 0.000 2.112 111 Q HA -0.253 4.087 4.340 -0.001 0.000 0.206 111 Q C 2.051 178.080 176.000 0.049 0.000 0.987 111 Q CA 2.098 57.929 55.803 0.046 0.000 0.858 111 Q CB -0.155 28.610 28.738 0.045 0.000 0.905 111 Q HN 0.661 nan 8.270 nan 0.000 0.420 112 A N 0.715 123.557 122.820 0.037 0.000 1.872 112 A HA -0.112 4.207 4.320 -0.001 0.000 0.214 112 A C 2.083 179.706 177.584 0.064 0.000 1.187 112 A CA 1.048 53.109 52.037 0.041 0.000 0.614 112 A CB -0.734 18.273 19.000 0.013 0.000 0.826 112 A HN 0.436 nan 8.150 nan 0.000 0.442 113 L N -0.855 120.402 121.223 0.057 0.000 1.997 113 L HA -0.239 4.101 4.340 -0.001 0.000 0.216 113 L C 2.444 179.384 176.870 0.116 0.000 1.074 113 L CA 1.128 56.017 54.840 0.081 0.000 0.763 113 L CB -0.762 41.339 42.059 0.070 0.000 0.890 113 L HN 0.286 nan 8.230 nan 0.000 0.434 114 L N -0.101 121.172 121.223 0.083 0.000 2.131 114 L HA -0.112 4.228 4.340 -0.001 0.000 0.210 114 L C 2.649 179.633 176.870 0.191 0.000 1.092 114 L CA 1.885 56.793 54.840 0.113 0.000 0.759 114 L CB -1.332 40.738 42.059 0.018 0.000 0.903 114 L HN 0.183 nan 8.230 nan 0.000 0.435 115 A N -1.107 121.807 122.820 0.157 0.000 2.119 115 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 115 A C 1.817 179.552 177.584 0.252 0.000 1.152 115 A CA 0.383 52.525 52.037 0.175 0.000 0.708 115 A CB -0.343 18.729 19.000 0.120 0.000 0.805 115 A HN 0.294 nan 8.150 nan 0.000 0.460 116 R N -0.597 120.050 120.500 0.246 0.000 3.782 116 R HA 0.153 4.493 4.340 -0.001 0.000 0.291 116 R C -0.435 176.060 176.300 0.325 0.000 1.539 116 R CA -0.351 55.916 56.100 0.277 0.000 1.345 116 R CB -0.009 30.411 30.300 0.200 0.000 1.408 116 R HN 0.725 nan 8.270 nan 0.000 0.654 117 W N 0.074 121.372 121.300 -0.004 0.000 2.578 117 W HA 0.126 4.786 4.660 -0.001 0.000 0.364 117 W C 0.326 176.686 176.519 -0.265 0.000 1.144 117 W CA -0.842 56.415 57.345 -0.148 0.000 1.242 117 W CB 1.207 30.554 29.460 -0.188 0.000 1.382 117 W HN 0.174 nan 8.180 nan 0.000 0.625 118 D N 0.148 120.001 120.400 -0.911 0.000 2.106 118 D HA -0.284 4.356 4.640 -0.001 0.000 0.191 118 D C 1.745 177.737 176.300 -0.513 0.000 0.997 118 D CA 2.086 55.605 54.000 -0.802 0.000 0.834 118 D CB -0.543 39.703 40.800 -0.923 0.000 0.956 118 D HN 0.580 nan 8.370 nan 0.000 0.448 119 H N -0.130 118.705 119.070 -0.392 0.000 2.478 119 H HA -0.192 4.365 4.556 0.001 0.000 0.294 119 H C -0.168 175.121 175.328 -0.066 0.000 1.125 119 H CA 1.410 57.370 56.048 -0.146 0.000 1.225 119 H CB -0.205 29.558 29.762 0.002 0.000 1.360 119 H HN 0.333 nan 8.280 nan 0.000 0.519 120 H N -0.917 118.242 119.070 0.148 0.000 2.514 120 H HA -0.118 4.438 4.556 0.000 0.000 0.318 120 H C -2.434 172.951 175.328 0.095 0.000 0.994 120 H CA -0.197 55.922 56.048 0.119 0.000 1.056 120 H CB -0.715 29.093 29.762 0.078 0.000 1.621 120 H HN 0.468 nan 8.280 nan 0.000 0.360 121 P HA 0.075 nan 4.420 nan 0.000 0.279 121 P C -0.053 177.256 177.300 0.014 0.000 1.239 121 P CA -0.417 62.645 63.100 -0.063 0.000 0.789 121 P CB 0.913 32.587 31.700 -0.044 0.000 0.933 122 R N 2.443 122.929 120.500 -0.023 0.000 2.345 122 R HA 0.250 4.590 4.340 -0.001 0.000 0.331 122 R C -0.946 175.365 176.300 0.019 0.000 1.067 122 R CA -0.101 56.003 56.100 0.007 0.000 0.962 122 R CB -0.385 29.907 30.300 -0.013 0.000 0.987 122 R HN 0.241 nan 8.270 nan 0.000 0.451 123 V N 5.598 125.537 119.914 0.042 0.000 2.313 123 V HA 0.200 4.320 4.120 -0.001 0.000 0.278 123 V C -0.192 175.937 176.094 0.058 0.000 1.017 123 V CA -0.702 61.632 62.300 0.055 0.000 0.823 123 V CB 1.258 33.120 31.823 0.064 0.000 1.010 123 V HN 0.764 nan 8.190 nan 0.000 0.443 124 D N 3.274 123.715 120.400 0.068 0.000 2.277 124 D HA 0.642 5.282 4.640 -0.001 0.000 0.250 124 D C -0.721 175.637 176.300 0.097 0.000 1.032 124 D CA -0.317 53.731 54.000 0.081 0.000 0.947 124 D CB 2.746 43.605 40.800 0.099 0.000 1.159 124 D HN 0.390 nan 8.370 nan 0.000 0.460 125 L N 1.115 122.398 121.223 0.099 0.000 2.438 125 L HA 0.477 4.817 4.340 -0.001 0.000 0.270 125 L C -1.703 175.234 176.870 0.111 0.000 0.972 125 L CA -0.527 54.372 54.840 0.098 0.000 0.831 125 L CB 1.865 43.967 42.059 0.072 0.000 1.273 125 L HN 0.099 nan 8.230 nan 0.000 0.405 126 V N 3.070 123.063 119.914 0.131 0.000 2.656 126 V HA 0.709 4.828 4.120 -0.001 0.000 0.307 126 V C -0.002 176.163 176.094 0.118 0.000 1.051 126 V CA -0.191 62.186 62.300 0.129 0.000 0.893 126 V CB 2.340 34.277 31.823 0.189 0.000 0.999 126 V HN 0.904 nan 8.190 nan 0.000 0.426 127 T N -0.815 113.802 114.554 0.105 0.000 2.929 127 T HA 0.334 4.684 4.350 -0.001 0.000 0.284 127 T C 0.958 175.750 174.700 0.154 0.000 1.014 127 T CA 0.145 62.312 62.100 0.111 0.000 1.051 127 T CB 1.508 70.445 68.868 0.115 0.000 1.028 127 T HN 0.824 nan 8.240 nan 0.000 0.485 128 T N -1.888 112.755 114.554 0.149 0.000 3.148 128 T HA 0.042 4.392 4.350 -0.001 0.000 0.253 128 T C 0.837 175.714 174.700 0.296 0.000 1.134 128 T CA 0.118 62.358 62.100 0.233 0.000 1.051 128 T CB -0.439 68.406 68.868 -0.038 0.000 0.959 128 T HN 0.527 nan 8.240 nan 0.000 0.525 129 D N 2.399 122.885 120.400 0.143 0.000 2.117 129 D HA -0.004 4.636 4.640 -0.001 0.000 0.197 129 D C 2.271 178.513 176.300 -0.097 0.000 0.987 129 D CA 1.395 55.367 54.000 -0.047 0.000 0.829 129 D CB -0.780 39.988 40.800 -0.052 0.000 0.961 129 D HN 0.596 nan 8.370 nan 0.000 0.460 130 G N -1.200 107.560 108.800 -0.067 0.000 2.776 130 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.209 130 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.209 130 G C 0.645 175.276 174.900 -0.449 0.000 1.145 130 G CA -0.098 44.867 45.100 -0.225 0.000 0.791 130 G HN 0.177 nan 8.290 nan 0.000 0.530 131 F N 0.276 120.211 119.950 -0.026 0.000 2.641 131 F HA 0.437 4.964 4.527 -0.001 0.000 0.302 131 F C 1.058 176.804 175.800 -0.090 0.000 1.098 131 F CA -0.788 57.191 58.000 -0.035 0.000 1.318 131 F CB 0.156 39.157 39.000 0.002 0.000 1.035 131 F HN -0.116 nan 8.300 nan 0.000 0.551 132 L N 0.047 121.226 121.223 -0.074 0.000 2.461 132 L HA 0.011 4.350 4.340 -0.001 0.000 0.272 132 L C -0.022 176.720 176.870 -0.214 0.000 1.197 132 L CA -0.383 54.258 54.840 -0.331 0.000 0.836 132 L CB 0.180 41.978 42.059 -0.436 0.000 1.105 132 L HN 0.014 nan 8.230 nan 0.000 0.477 133 Y N 2.381 122.615 120.300 -0.110 0.000 2.480 133 Y HA 0.105 4.655 4.550 -0.000 0.000 0.338 133 Y C -1.722 174.135 175.900 -0.072 0.000 1.220 133 Y CA -1.967 56.096 58.100 -0.061 0.000 1.430 133 Y CB -0.396 38.030 38.460 -0.057 0.000 1.311 133 Y HN 0.397 nan 8.280 nan 0.000 0.575 134 P HA 0.041 nan 4.420 nan 0.000 0.271 134 P C 0.218 177.521 177.300 0.005 0.000 1.233 134 P CA -0.078 63.045 63.100 0.038 0.000 0.789 134 P CB 0.771 32.485 31.700 0.023 0.000 0.951 135 N N 0.743 119.414 118.700 -0.048 0.000 2.094 135 N HA -0.192 4.548 4.740 -0.001 0.000 0.191 135 N C 1.716 177.200 175.510 -0.044 0.000 1.023 135 N CA 1.977 54.986 53.050 -0.069 0.000 0.857 135 N CB -1.189 37.242 38.487 -0.094 0.000 1.013 135 N HN 0.426 nan 8.380 nan 0.000 0.426 136 A N 0.698 123.497 122.820 -0.036 0.000 1.933 136 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 136 A C 2.196 179.753 177.584 -0.046 0.000 1.175 136 A CA 1.798 53.814 52.037 -0.035 0.000 0.628 136 A CB -0.519 18.464 19.000 -0.030 0.000 0.814 136 A HN 0.334 nan 8.150 nan 0.000 0.444 137 E N -0.034 120.138 120.200 -0.047 0.000 2.208 137 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 137 E C 1.741 178.265 176.600 -0.126 0.000 0.988 137 E CA 0.869 57.208 56.400 -0.101 0.000 0.828 137 E CB -0.319 29.309 29.700 -0.120 0.000 0.763 137 E HN 0.612 nan 8.360 nan 0.000 0.478 138 L N -0.198 120.986 121.223 -0.064 0.000 2.068 138 L HA -0.087 4.252 4.340 -0.001 0.000 0.204 138 L C 2.660 179.492 176.870 -0.064 0.000 1.076 138 L CA 1.134 55.940 54.840 -0.055 0.000 0.753 138 L CB -0.396 41.644 42.059 -0.031 0.000 0.910 138 L HN 0.188 nan 8.230 nan 0.000 0.439 139 Q N 0.065 119.832 119.800 -0.055 0.000 2.062 139 Q HA -0.300 4.040 4.340 -0.001 0.000 0.209 139 Q C 2.346 178.319 176.000 -0.046 0.000 0.996 139 Q CA 2.059 57.836 55.803 -0.044 0.000 0.859 139 Q CB -0.129 28.590 28.738 -0.032 0.000 0.920 139 Q HN 0.196 nan 8.270 nan 0.000 0.415 140 R N -0.060 120.404 120.500 -0.059 0.000 2.112 140 R HA -0.168 4.172 4.340 -0.001 0.000 0.242 140 R C 1.743 178.001 176.300 -0.071 0.000 1.137 140 R CA 1.956 58.017 56.100 -0.065 0.000 0.944 140 R CB -0.071 30.178 30.300 -0.084 0.000 0.857 140 R HN 0.195 nan 8.270 nan 0.000 0.435 141 R N -0.012 120.432 120.500 -0.094 0.000 2.313 141 R HA 0.031 4.370 4.340 -0.001 0.000 0.199 141 R C 0.193 176.461 176.300 -0.055 0.000 0.958 141 R CA 0.335 56.382 56.100 -0.087 0.000 1.047 141 R CB -0.099 30.126 30.300 -0.125 0.000 0.955 141 R HN 0.320 nan 8.270 nan 0.000 0.481 142 N N -0.120 118.554 118.700 -0.044 0.000 2.776 142 N HA -0.156 4.584 4.740 -0.001 0.000 0.249 142 N C -0.514 174.980 175.510 -0.027 0.000 1.111 142 N CA 0.584 53.620 53.050 -0.025 0.000 0.711 142 N CB -0.978 37.498 38.487 -0.017 0.000 1.065 142 N HN 0.238 nan 8.380 nan 0.000 0.556 143 L N -1.015 120.183 121.223 -0.041 0.000 3.122 143 L HA 0.274 4.614 4.340 -0.001 0.000 0.274 143 L C 1.414 178.251 176.870 -0.055 0.000 1.222 143 L CA -0.486 54.330 54.840 -0.039 0.000 1.028 143 L CB 0.046 42.093 42.059 -0.019 0.000 1.386 143 L HN 0.149 nan 8.230 nan 0.000 0.578 144 M N -0.234 119.296 119.600 -0.117 0.000 2.435 144 M HA -0.100 4.380 4.480 -0.001 0.000 0.262 144 M C 1.221 177.321 176.300 -0.334 0.000 1.065 144 M CA 1.504 56.675 55.300 -0.215 0.000 1.076 144 M CB -0.779 31.652 32.600 -0.281 0.000 1.403 144 M HN 0.302 nan 8.290 nan 0.000 0.454 145 H N -1.255 117.876 119.070 0.102 0.000 2.469 145 H HA 0.360 4.916 4.556 -0.001 0.000 0.286 145 H C 0.516 175.895 175.328 0.085 0.000 1.106 145 H CA 0.055 56.176 56.048 0.122 0.000 1.055 145 H CB 0.390 30.206 29.762 0.091 0.000 1.618 145 H HN 0.318 nan 8.280 nan 0.000 0.559 146 R N 0.452 121.025 120.500 0.122 0.000 2.569 146 R HA 0.117 4.457 4.340 -0.001 0.000 0.422 146 R C 0.056 176.542 176.300 0.311 0.000 0.980 146 R CA -0.274 55.909 56.100 0.138 0.000 1.164 146 R CB 1.131 31.282 30.300 -0.249 0.000 1.520 146 R HN -0.060 nan 8.270 nan 0.000 0.567 147 K N 0.454 120.967 120.400 0.189 0.000 2.491 147 K HA 0.017 4.337 4.320 -0.001 0.000 0.279 147 K C 1.043 177.717 176.600 0.125 0.000 1.026 147 K CA 1.664 57.992 56.287 0.067 0.000 1.070 147 K CB 0.406 32.944 32.500 0.062 0.000 0.887 147 K HN 0.392 nan 8.250 nan 0.000 0.481 148 G N 3.383 112.183 108.800 0.001 0.000 2.254 148 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.225 148 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.225 148 G C 0.005 175.018 174.900 0.189 0.000 1.003 148 G CA -0.393 44.777 45.100 0.116 0.000 0.622 148 G HN 0.516 nan 8.290 nan 0.000 0.507 149 F N 1.748 121.756 119.950 0.097 0.000 2.496 149 F HA 0.386 4.913 4.527 -0.000 0.000 0.344 149 F C -0.215 175.717 175.800 0.219 0.000 1.155 149 F CA -1.013 57.059 58.000 0.119 0.000 1.302 149 F CB 0.659 39.697 39.000 0.062 0.000 1.159 149 F HN -0.119 nan 8.300 nan 0.000 0.595 150 P HA -0.241 nan 4.420 nan 0.000 0.217 150 P C 1.101 178.596 177.300 0.325 0.000 1.151 150 P CA 1.718 65.002 63.100 0.307 0.000 0.849 150 P CB -0.053 31.753 31.700 0.176 0.000 0.787 151 E N -0.206 120.154 120.200 0.266 0.000 2.502 151 E HA -0.031 4.319 4.350 -0.001 0.000 0.194 151 E C 1.080 177.821 176.600 0.234 0.000 1.062 151 E CA 0.882 57.413 56.400 0.218 0.000 0.867 151 E CB -0.698 29.091 29.700 0.148 0.000 0.888 151 E HN 0.320 nan 8.360 nan 0.000 0.510 152 S N -0.748 115.045 115.700 0.155 0.000 2.575 152 S HA 0.091 4.560 4.470 -0.001 0.000 0.215 152 S C 0.178 174.614 174.600 -0.273 0.000 0.966 152 S CA -0.547 57.660 58.200 0.011 0.000 0.911 152 S CB -0.515 62.606 63.200 -0.132 0.000 0.780 152 S HN 0.160 nan 8.310 nan 0.000 0.514 153 Y N 1.957 122.211 120.300 -0.077 0.000 2.387 153 Y HA 0.482 5.031 4.550 -0.000 0.000 0.330 153 Y C 0.590 176.132 175.900 -0.597 0.000 1.133 153 Y CA -1.435 56.485 58.100 -0.299 0.000 1.152 153 Y CB 0.541 38.926 38.460 -0.126 0.000 1.215 153 Y HN 0.044 nan 8.280 nan 0.000 0.466 154 N N 2.831 121.152 118.700 -0.632 0.000 2.739 154 N HA 0.045 4.784 4.740 -0.001 0.000 0.266 154 N C 0.850 176.330 175.510 -0.050 0.000 1.168 154 N CA 0.275 53.104 53.050 -0.368 0.000 1.055 154 N CB -0.004 38.358 38.487 -0.209 0.000 1.393 154 N HN 0.714 nan 8.380 nan 0.000 0.514 155 R N 1.276 121.770 120.500 -0.010 0.000 2.091 155 R HA -0.073 4.266 4.340 -0.001 0.000 0.238 155 R C 1.878 178.149 176.300 -0.048 0.000 1.136 155 R CA 1.344 57.422 56.100 -0.037 0.000 0.959 155 R CB 0.117 30.413 30.300 -0.006 0.000 0.856 155 R HN 0.448 nan 8.270 nan 0.000 0.437 156 R N -0.088 120.419 120.500 0.011 0.000 2.073 156 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 156 R C 2.306 178.621 176.300 0.024 0.000 1.134 156 R CA 1.547 57.660 56.100 0.021 0.000 0.952 156 R CB -0.331 30.004 30.300 0.058 0.000 0.850 156 R HN 0.228 nan 8.270 nan 0.000 0.433 157 A N 1.001 123.863 122.820 0.069 0.000 1.933 157 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 157 A C 2.019 179.628 177.584 0.042 0.000 1.175 157 A CA 1.168 53.295 52.037 0.150 0.000 0.628 157 A CB -0.512 18.651 19.000 0.272 0.000 0.814 157 A HN 0.288 nan 8.150 nan 0.000 0.444 158 L N -1.149 119.901 121.223 -0.288 0.000 1.994 158 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 158 L C 2.394 179.063 176.870 -0.335 0.000 1.071 158 L CA 2.827 57.156 54.840 -0.851 0.000 0.745 158 L CB -0.651 40.941 42.059 -0.777 0.000 0.892 158 L HN 0.406 nan 8.230 nan 0.000 0.431 159 M N -0.353 119.135 119.600 -0.187 0.000 2.144 159 M HA -0.221 4.258 4.480 -0.001 0.000 0.260 159 M C 2.389 178.663 176.300 -0.044 0.000 1.067 159 M CA 1.725 56.961 55.300 -0.106 0.000 1.095 159 M CB -0.500 32.048 32.600 -0.087 0.000 1.365 159 M HN 0.213 nan 8.290 nan 0.000 0.406 160 R N -1.559 118.944 120.500 0.004 0.000 2.081 160 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 160 R C 2.181 178.525 176.300 0.073 0.000 1.131 160 R CA 1.848 57.974 56.100 0.044 0.000 0.960 160 R CB -0.794 29.558 30.300 0.088 0.000 0.856 160 R HN 0.455 nan 8.270 nan 0.000 0.436 161 F N 1.128 121.072 119.950 -0.010 0.000 2.046 161 F HA -0.259 4.268 4.527 -0.000 0.000 0.297 161 F C 2.076 177.883 175.800 0.011 0.000 1.123 161 F CA 1.623 59.651 58.000 0.046 0.000 1.199 161 F CB -0.467 38.608 39.000 0.126 0.000 0.972 161 F HN -0.273 nan 8.300 nan 0.000 0.474 162 V N -0.430 119.441 119.914 -0.071 0.000 2.358 162 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 162 V C 2.307 178.301 176.094 -0.166 0.000 1.047 162 V CA 2.220 64.432 62.300 -0.147 0.000 1.035 162 V CB -1.208 30.609 31.823 -0.010 0.000 0.658 162 V HN 0.436 nan 8.190 nan 0.000 0.452 163 T N -0.301 114.183 114.554 -0.117 0.000 2.684 163 T HA -0.245 4.105 4.350 -0.001 0.000 0.267 163 T C 2.177 176.803 174.700 -0.123 0.000 1.036 163 T CA 2.060 64.100 62.100 -0.100 0.000 1.148 163 T CB -0.373 68.455 68.868 -0.067 0.000 0.863 163 T HN 0.541 nan 8.240 nan 0.000 0.436 164 S N 0.398 116.011 115.700 -0.144 0.000 2.365 164 S HA -0.145 4.325 4.470 -0.001 0.000 0.225 164 S C 2.156 176.640 174.600 -0.193 0.000 1.039 164 S CA 1.638 59.744 58.200 -0.156 0.000 1.033 164 S CB -0.605 62.506 63.200 -0.147 0.000 0.887 164 S HN 0.300 nan 8.310 nan 0.000 0.447 165 V N 1.721 121.457 119.914 -0.296 0.000 2.295 165 V HA -0.105 4.015 4.120 -0.001 0.000 0.246 165 V C 2.620 178.624 176.094 -0.149 0.000 1.049 165 V CA 2.156 64.306 62.300 -0.252 0.000 1.024 165 V CB -0.642 30.957 31.823 -0.373 0.000 0.648 165 V HN 0.491 nan 8.190 nan 0.000 0.447 166 K N 0.519 120.833 120.400 -0.145 0.000 2.288 166 K HA -0.106 4.214 4.320 -0.001 0.000 0.201 166 K C 2.005 178.521 176.600 -0.139 0.000 1.048 166 K CA 1.326 57.535 56.287 -0.129 0.000 0.956 166 K CB -0.118 32.310 32.500 -0.119 0.000 0.746 166 K HN 0.615 nan 8.250 nan 0.000 0.461 167 S N -0.943 114.689 115.700 -0.115 0.000 2.701 167 S HA 0.108 4.578 4.470 -0.001 0.000 0.220 167 S C 1.028 175.580 174.600 -0.080 0.000 0.954 167 S CA 0.396 58.540 58.200 -0.093 0.000 0.936 167 S CB 0.201 63.357 63.200 -0.073 0.000 0.777 167 S HN 0.447 nan 8.310 nan 0.000 0.518 168 G N 1.364 110.117 108.800 -0.078 0.000 2.141 168 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.242 168 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.242 168 G C 0.182 175.058 174.900 -0.041 0.000 0.982 168 G CA 0.118 45.187 45.100 -0.051 0.000 0.662 168 G HN 1.444 nan 8.290 nan 0.000 0.527 169 S N -0.369 115.296 115.700 -0.059 0.000 2.569 169 S HA 0.321 4.791 4.470 -0.001 0.000 0.274 169 S C 1.027 175.628 174.600 0.001 0.000 1.353 169 S CA 0.691 58.848 58.200 -0.072 0.000 1.023 169 S CB 1.219 64.341 63.200 -0.130 0.000 0.876 169 S HN 0.122 nan 8.310 nan 0.000 0.540 170 D N 0.371 120.771 120.400 0.001 0.000 2.162 170 D HA 0.126 4.766 4.640 -0.001 0.000 0.203 170 D C 0.261 176.763 176.300 0.336 0.000 0.967 170 D CA 1.409 55.525 54.000 0.193 0.000 0.840 170 D CB -0.084 40.818 40.800 0.171 0.000 0.972 170 D HN 0.815 nan 8.370 nan 0.000 0.482 171 Y N -1.578 118.783 120.300 0.102 0.000 2.571 171 Y HA 0.674 5.224 4.550 -0.001 0.000 0.341 171 Y C -1.514 174.422 175.900 0.061 0.000 1.076 171 Y CA -1.709 56.437 58.100 0.077 0.000 1.029 171 Y CB 1.191 39.699 38.460 0.080 0.000 1.308 171 Y HN -0.129 nan 8.280 nan 0.000 0.461 172 A N 1.261 124.233 122.820 0.252 0.000 2.515 172 A HA 0.784 5.104 4.320 -0.001 0.000 0.298 172 A C -1.551 176.324 177.584 0.486 0.000 1.059 172 A CA -0.730 51.457 52.037 0.250 0.000 0.698 172 A CB 1.000 19.991 19.000 -0.015 0.000 1.289 172 A HN 0.998 nan 8.150 nan 0.000 0.404 173 C N 1.213 120.793 119.300 0.466 0.000 2.376 173 C HA 0.916 5.376 4.460 -0.001 0.000 0.335 173 C C 0.746 175.887 174.990 0.252 0.000 1.229 173 C CA -0.110 59.111 59.018 0.338 0.000 1.867 173 C CB 0.707 28.580 27.740 0.222 0.000 2.319 173 C HN 1.152 nan 8.230 nan 0.000 0.515 174 A N 3.791 126.586 122.820 -0.041 0.000 2.401 174 A HA 0.938 5.258 4.320 -0.001 0.000 0.310 174 A C -2.838 174.524 177.584 -0.369 0.000 1.075 174 A CA -1.239 50.550 52.037 -0.413 0.000 0.746 174 A CB 0.940 19.470 19.000 -0.783 0.000 1.277 174 A HN 0.636 nan 8.150 nan 0.000 0.425 175 P HA 0.501 nan 4.420 nan 0.000 0.279 175 P C -0.872 176.255 177.300 -0.288 0.000 1.282 175 P CA -0.410 62.501 63.100 -0.316 0.000 0.788 175 P CB 0.654 32.180 31.700 -0.291 0.000 1.139 176 V N -0.112 119.714 119.914 -0.146 0.000 2.638 176 V HA 0.316 4.436 4.120 -0.001 0.000 0.306 176 V C -1.020 175.078 176.094 0.008 0.000 1.052 176 V CA -0.592 61.668 62.300 -0.067 0.000 0.885 176 V CB 1.511 33.309 31.823 -0.042 0.000 0.999 176 V HN 0.412 nan 8.190 nan 0.000 0.424 177 Y N 2.702 122.948 120.300 -0.089 0.000 2.342 177 Y HA 0.619 5.169 4.550 -0.001 0.000 0.334 177 Y C 0.439 176.318 175.900 -0.035 0.000 1.067 177 Y CA -0.190 57.856 58.100 -0.090 0.000 1.128 177 Y CB 1.961 40.344 38.460 -0.127 0.000 1.200 177 Y HN 0.643 nan 8.280 nan 0.000 0.464 178 S N 4.358 119.698 115.700 -0.600 0.000 2.438 178 S HA 0.240 4.710 4.470 -0.001 0.000 0.316 178 S C 0.321 174.586 174.600 -0.559 0.000 1.084 178 S CA -0.398 57.590 58.200 -0.352 0.000 1.107 178 S CB 0.193 63.328 63.200 -0.108 0.000 0.981 178 S HN 0.939 nan 8.310 nan 0.000 0.466 179 H N 3.468 122.486 119.070 -0.086 0.000 2.353 179 H HA -0.034 4.522 4.556 -0.001 0.000 0.300 179 H C 1.799 177.218 175.328 0.152 0.000 1.090 179 H CA 2.127 58.280 56.048 0.174 0.000 1.327 179 H CB -0.009 29.917 29.762 0.273 0.000 1.383 179 H HN 0.561 nan 8.280 nan 0.000 0.508 180 L N 0.163 121.455 121.223 0.115 0.000 2.012 180 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 180 L C 1.574 178.395 176.870 -0.081 0.000 1.073 180 L CA 1.912 56.740 54.840 -0.021 0.000 0.748 180 L CB -0.426 41.478 42.059 -0.258 0.000 0.891 180 L HN 0.407 nan 8.230 nan 0.000 0.431 181 H N -2.127 116.961 119.070 0.031 0.000 2.539 181 H HA 0.011 4.567 4.556 -0.001 0.000 0.267 181 H C 0.211 175.497 175.328 -0.070 0.000 0.982 181 H CA 0.535 56.572 56.048 -0.019 0.000 1.146 181 H CB -0.140 29.575 29.762 -0.079 0.000 1.382 181 H HN 0.460 nan 8.280 nan 0.000 0.577 182 Y N 1.243 121.425 120.300 -0.197 0.000 4.177 182 Y HA -0.299 4.251 4.550 -0.001 0.000 0.227 182 Y C -0.796 174.910 175.900 -0.322 0.000 1.154 182 Y CA 0.795 58.735 58.100 -0.266 0.000 1.887 182 Y CB -1.202 36.954 38.460 -0.506 0.000 1.594 182 Y HN 0.307 nan 8.280 nan 0.000 0.668 183 D N -1.034 119.030 120.400 -0.561 0.000 2.671 183 D HA 0.381 5.020 4.640 -0.001 0.000 0.273 183 D C -0.442 175.609 176.300 -0.415 0.000 1.264 183 D CA -0.422 53.343 54.000 -0.392 0.000 0.788 183 D CB 1.103 41.777 40.800 -0.211 0.000 1.324 183 D HN -0.063 nan 8.370 nan 0.000 0.424 184 I N 1.599 122.095 120.570 -0.123 0.000 2.752 184 I HA 0.110 4.280 4.170 -0.001 0.000 0.287 184 I C 0.609 176.667 176.117 -0.098 0.000 1.188 184 I CA 0.166 61.434 61.300 -0.054 0.000 1.427 184 I CB 0.051 38.051 38.000 -0.000 0.000 1.365 184 I HN 0.324 nan 8.210 nan 0.000 0.585 185 I N 7.488 128.008 120.570 -0.083 0.000 2.325 185 I HA 0.181 4.351 4.170 -0.001 0.000 0.291 185 I C -2.006 174.075 176.117 -0.060 0.000 1.019 185 I CA -1.699 59.557 61.300 -0.073 0.000 1.302 185 I CB 0.541 38.512 38.000 -0.049 0.000 1.401 185 I HN 0.293 nan 8.210 nan 0.000 0.485 186 P HA 0.038 nan 4.420 nan 0.000 0.261 186 P C 0.894 178.170 177.300 -0.040 0.000 1.183 186 P CA 0.695 63.766 63.100 -0.049 0.000 0.761 186 P CB 0.562 32.230 31.700 -0.055 0.000 0.785 187 G N 2.133 110.915 108.800 -0.031 0.000 2.205 187 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.261 187 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.261 187 G C 0.403 175.289 174.900 -0.024 0.000 0.980 187 G CA 0.005 45.091 45.100 -0.023 0.000 0.632 187 G HN 0.867 nan 8.290 nan 0.000 0.533 188 A N 0.051 122.852 122.820 -0.031 0.000 2.331 188 A HA 0.732 5.052 4.320 -0.001 0.000 0.283 188 A C 0.169 177.731 177.584 -0.037 0.000 1.142 188 A CA 0.198 52.217 52.037 -0.030 0.000 0.812 188 A CB 0.537 19.519 19.000 -0.030 0.000 1.074 188 A HN 0.530 nan 8.150 nan 0.000 0.497 189 E N 0.822 121.006 120.200 -0.028 0.000 2.340 189 E HA 0.398 4.748 4.350 -0.001 0.000 0.273 189 E C -1.113 175.477 176.600 -0.017 0.000 0.891 189 E CA -0.668 55.715 56.400 -0.028 0.000 0.757 189 E CB 2.078 31.778 29.700 -0.001 0.000 1.231 189 E HN 0.715 nan 8.360 nan 0.000 0.439 190 Q N 1.841 121.626 119.800 -0.024 0.000 2.293 190 Q HA 0.443 4.782 4.340 -0.001 0.000 0.261 190 Q C -1.450 174.596 176.000 0.078 0.000 0.960 190 Q CA -0.693 55.117 55.803 0.012 0.000 0.882 190 Q CB 1.508 30.238 28.738 -0.013 0.000 1.275 190 Q HN 0.344 nan 8.270 nan 0.000 0.445 191 V N 4.646 124.616 119.914 0.093 0.000 2.378 191 V HA 0.354 4.474 4.120 -0.001 0.000 0.288 191 V C -0.496 175.690 176.094 0.154 0.000 1.016 191 V CA -0.748 61.635 62.300 0.138 0.000 0.840 191 V CB 1.565 33.425 31.823 0.061 0.000 0.994 191 V HN 0.590 nan 8.190 nan 0.000 0.431 192 V N 6.286 126.343 119.914 0.238 0.000 2.370 192 V HA 0.487 4.606 4.120 -0.001 0.000 0.283 192 V C 0.231 176.389 176.094 0.105 0.000 1.023 192 V CA -0.616 61.793 62.300 0.181 0.000 0.857 192 V CB 1.537 33.531 31.823 0.284 0.000 0.985 192 V HN 0.793 nan 8.190 nan 0.000 0.443 193 R N 3.761 124.251 120.500 -0.017 0.000 2.335 193 R HA 0.338 4.678 4.340 -0.001 0.000 0.302 193 R C 0.074 176.080 176.300 -0.489 0.000 1.147 193 R CA -0.770 55.240 56.100 -0.149 0.000 1.111 193 R CB 0.303 30.474 30.300 -0.214 0.000 1.122 193 R HN 1.136 nan 8.270 nan 0.000 0.557 194 H N -0.509 118.591 119.070 0.049 0.000 2.315 194 H HA -0.149 4.407 4.556 -0.001 0.000 0.324 194 H C -2.301 173.042 175.328 0.025 0.000 0.996 194 H CA -0.510 55.550 56.048 0.020 0.000 1.090 194 H CB -1.492 28.284 29.762 0.023 0.000 1.580 194 H HN 0.356 nan 8.280 nan 0.000 0.374 195 P HA -0.006 nan 4.420 nan 0.000 0.271 195 P C 0.411 177.736 177.300 0.041 0.000 1.244 195 P CA -0.152 62.946 63.100 -0.003 0.000 0.793 195 P CB 1.032 32.743 31.700 0.018 0.000 0.984 196 D N -0.454 119.960 120.400 0.023 0.000 2.240 196 D HA 0.120 4.760 4.640 -0.001 0.000 0.206 196 D C 0.632 176.980 176.300 0.080 0.000 0.963 196 D CA 1.254 55.269 54.000 0.024 0.000 0.863 196 D CB 0.429 41.185 40.800 -0.073 0.000 0.973 196 D HN 0.330 nan 8.370 nan 0.000 0.501 197 I N 1.227 121.848 120.570 0.085 0.000 2.571 197 I HA 0.216 4.386 4.170 -0.001 0.000 0.289 197 I C -1.358 174.827 176.117 0.113 0.000 1.115 197 I CA -0.935 60.447 61.300 0.138 0.000 1.045 197 I CB 2.924 40.994 38.000 0.116 0.000 1.238 197 I HN -0.218 nan 8.210 nan 0.000 0.424 198 L N 7.825 129.124 121.223 0.128 0.000 2.325 198 L HA 0.622 4.962 4.340 -0.001 0.000 0.281 198 L C -1.031 175.909 176.870 0.115 0.000 1.004 198 L CA -0.064 54.848 54.840 0.120 0.000 0.823 198 L CB 1.340 43.470 42.059 0.117 0.000 1.236 198 L HN 0.409 nan 8.230 nan 0.000 0.415 199 I N 5.671 126.301 120.570 0.100 0.000 2.331 199 I HA 0.334 4.503 4.170 -0.001 0.000 0.292 199 I C -0.805 175.353 176.117 0.069 0.000 0.998 199 I CA -0.503 60.832 61.300 0.059 0.000 1.267 199 I CB 1.605 39.636 38.000 0.052 0.000 1.386 199 I HN 0.495 nan 8.210 nan 0.000 0.476 200 L N 7.591 128.821 121.223 0.012 0.000 2.319 200 L HA 0.436 4.775 4.340 -0.001 0.000 0.281 200 L C -0.406 176.456 176.870 -0.013 0.000 1.005 200 L CA -0.003 54.875 54.840 0.063 0.000 0.828 200 L CB 1.264 43.427 42.059 0.172 0.000 1.227 200 L HN 0.601 nan 8.230 nan 0.000 0.415 201 E N 4.352 124.568 120.200 0.027 0.000 2.158 201 E HA 0.748 5.098 4.350 -0.001 0.000 0.271 201 E C -0.919 175.689 176.600 0.012 0.000 0.911 201 E CA -0.578 55.824 56.400 0.004 0.000 0.767 201 E CB 1.570 31.285 29.700 0.024 0.000 1.120 201 E HN 0.829 nan 8.360 nan 0.000 0.405 202 G N 2.763 111.552 108.800 -0.019 0.000 2.489 202 G HA2 0.146 4.106 3.960 -0.001 0.000 0.291 202 G HA3 0.146 4.106 3.960 -0.001 0.000 0.291 202 G C 0.405 175.266 174.900 -0.064 0.000 1.487 202 G CA -0.733 44.346 45.100 -0.035 0.000 0.795 202 G HN 0.546 nan 8.290 nan 0.000 0.513 203 L N -0.153 121.032 121.223 -0.064 0.000 2.013 203 L HA -0.093 4.247 4.340 -0.001 0.000 0.212 203 L C 1.831 178.653 176.870 -0.080 0.000 1.073 203 L CA 1.248 56.044 54.840 -0.072 0.000 0.753 203 L CB -0.074 41.957 42.059 -0.046 0.000 0.890 203 L HN 0.436 nan 8.230 nan 0.000 0.432 204 N N -0.687 117.938 118.700 -0.124 0.000 2.235 204 N HA 0.071 4.811 4.740 -0.001 0.000 0.231 204 N C 1.377 176.849 175.510 -0.064 0.000 1.177 204 N CA 0.277 53.272 53.050 -0.093 0.000 0.874 204 N CB 1.001 39.416 38.487 -0.119 0.000 1.097 204 N HN 0.199 nan 8.380 nan 0.000 0.518 205 V N -1.676 118.227 119.914 -0.019 0.000 2.867 205 V HA -0.023 4.097 4.120 -0.001 0.000 0.260 205 V C 1.566 177.792 176.094 0.219 0.000 1.099 205 V CA 1.229 63.592 62.300 0.104 0.000 1.122 205 V CB -0.611 31.338 31.823 0.210 0.000 0.708 205 V HN 0.179 nan 8.190 nan 0.000 0.490 206 L N -0.432 120.890 121.223 0.165 0.000 2.607 206 L HA 0.233 4.572 4.340 -0.001 0.000 0.228 206 L C 1.395 178.300 176.870 0.059 0.000 1.123 206 L CA 0.072 55.010 54.840 0.164 0.000 0.890 206 L CB -0.183 41.982 42.059 0.178 0.000 1.103 206 L HN 0.398 nan 8.230 nan 0.000 0.468 207 Q N 0.111 119.923 119.800 0.020 0.000 2.479 207 Q HA 0.058 4.397 4.340 -0.001 0.000 0.267 207 Q C 0.051 176.030 176.000 -0.035 0.000 1.071 207 Q CA 0.821 56.620 55.803 -0.008 0.000 0.935 207 Q CB 0.953 29.682 28.738 -0.015 0.000 1.295 207 Q HN -0.011 nan 8.270 nan 0.000 0.476 208 T N -0.585 113.952 114.554 -0.028 0.000 2.896 208 T HA 0.792 5.142 4.350 -0.001 0.000 0.297 208 T C -1.000 173.684 174.700 -0.027 0.000 1.108 208 T CA 0.081 62.158 62.100 -0.037 0.000 1.004 208 T CB 1.725 70.575 68.868 -0.030 0.000 1.159 208 T HN 0.796 nan 8.240 nan 0.000 0.499 209 G N 1.747 110.530 108.800 -0.029 0.000 2.430 209 G HA2 0.501 4.460 3.960 -0.001 0.000 0.300 209 G HA3 0.501 4.460 3.960 -0.001 0.000 0.300 209 G C -2.292 172.596 174.900 -0.019 0.000 1.330 209 G CA -0.607 44.481 45.100 -0.019 0.000 0.813 209 G HN 0.505 nan 8.290 nan 0.000 0.487 210 P HA 0.109 nan 4.420 nan 0.000 0.234 210 P C 0.654 177.946 177.300 -0.014 0.000 1.167 210 P CA 1.072 64.166 63.100 -0.010 0.000 0.763 210 P CB 0.399 32.097 31.700 -0.003 0.000 0.835 211 T N -0.522 114.021 114.554 -0.019 0.000 2.916 211 T HA 0.449 4.798 4.350 -0.001 0.000 0.292 211 T C -0.887 173.789 174.700 -0.039 0.000 1.064 211 T CA -0.863 61.222 62.100 -0.024 0.000 1.011 211 T CB 0.907 69.764 68.868 -0.017 0.000 1.152 211 T HN -0.209 nan 8.240 nan 0.000 0.510 212 L N 3.434 124.631 121.223 -0.044 0.000 2.455 212 L HA 0.491 4.831 4.340 -0.001 0.000 0.272 212 L C -0.271 176.549 176.870 -0.084 0.000 1.174 212 L CA 0.899 55.701 54.840 -0.063 0.000 0.869 212 L CB -0.052 41.973 42.059 -0.056 0.000 1.130 212 L HN 0.700 nan 8.230 nan 0.000 0.474 213 M N 3.198 122.727 119.600 -0.118 0.000 2.755 213 M HA 0.275 4.755 4.480 -0.001 0.000 0.298 213 M C 1.107 177.259 176.300 -0.245 0.000 1.251 213 M CA -0.772 54.436 55.300 -0.153 0.000 0.817 213 M CB 1.757 34.276 32.600 -0.134 0.000 1.760 213 M HN 0.436 nan 8.290 nan 0.000 0.473 214 V N -1.727 118.011 119.914 -0.294 0.000 2.568 214 V HA -0.183 3.936 4.120 -0.001 0.000 0.253 214 V C 1.904 177.389 176.094 -1.015 0.000 1.072 214 V CA 2.301 64.312 62.300 -0.482 0.000 1.084 214 V CB -1.525 30.103 31.823 -0.324 0.000 0.676 214 V HN 1.032 nan 8.190 nan 0.000 0.469 215 S N -0.004 115.235 115.700 -0.768 0.000 2.442 215 S HA -0.230 4.240 4.470 -0.001 0.000 0.236 215 S C 1.583 175.884 174.600 -0.499 0.000 1.007 215 S CA 1.519 59.272 58.200 -0.746 0.000 0.965 215 S CB -0.743 62.325 63.200 -0.220 0.000 0.773 215 S HN 0.732 nan 8.310 nan 0.000 0.504 216 D N 1.462 121.641 120.400 -0.368 0.000 2.277 216 D HA 0.112 4.752 4.640 -0.001 0.000 0.208 216 D C 1.639 177.820 176.300 -0.198 0.000 0.962 216 D CA 0.666 54.538 54.000 -0.212 0.000 0.865 216 D CB -0.035 40.678 40.800 -0.146 0.000 0.939 216 D HN 0.443 nan 8.370 nan 0.000 0.510 217 L N 0.271 121.310 121.223 -0.306 0.000 2.558 217 L HA 0.069 4.409 4.340 -0.001 0.000 0.225 217 L C 0.220 177.044 176.870 -0.077 0.000 1.128 217 L CA -0.071 54.660 54.840 -0.180 0.000 0.868 217 L CB -0.095 41.864 42.059 -0.166 0.000 1.006 217 L HN -0.178 nan 8.230 nan 0.000 0.454 218 F N 0.935 120.851 119.950 -0.057 0.000 2.495 218 F HA 0.047 4.573 4.527 -0.001 0.000 0.365 218 F C 1.523 177.246 175.800 -0.128 0.000 1.090 218 F CA -0.834 57.112 58.000 -0.090 0.000 1.235 218 F CB 0.247 39.206 39.000 -0.068 0.000 1.119 218 F HN 0.006 nan 8.300 nan 0.000 0.562 219 D N 1.870 122.224 120.400 -0.077 0.000 2.348 219 D HA -0.010 4.630 4.640 -0.001 0.000 0.211 219 D C -0.149 176.088 176.300 -0.105 0.000 0.998 219 D CA 1.009 54.850 54.000 -0.265 0.000 0.873 219 D CB 0.383 40.676 40.800 -0.844 0.000 0.925 219 D HN 0.316 nan 8.370 nan 0.000 0.524 220 F N 0.781 120.608 119.950 -0.206 0.000 2.672 220 F HA 0.220 4.747 4.527 -0.000 0.000 0.311 220 F C -1.373 174.380 175.800 -0.078 0.000 1.113 220 F CA -0.827 57.151 58.000 -0.037 0.000 0.996 220 F CB 1.629 40.692 39.000 0.105 0.000 1.286 220 F HN -0.256 nan 8.300 nan 0.000 0.441 221 S N 5.238 120.695 115.700 -0.405 0.000 2.548 221 S HA 0.881 5.351 4.470 -0.001 0.000 0.286 221 S C -1.602 172.863 174.600 -0.225 0.000 1.098 221 S CA -0.851 57.198 58.200 -0.252 0.000 0.930 221 S CB 2.080 65.199 63.200 -0.135 0.000 1.070 221 S HN 0.698 nan 8.310 nan 0.000 0.480 222 L N 2.203 123.389 121.223 -0.062 0.000 2.334 222 L HA 0.566 4.906 4.340 -0.001 0.000 0.273 222 L C -1.306 175.586 176.870 0.037 0.000 1.013 222 L CA -0.949 53.891 54.840 -0.000 0.000 0.816 222 L CB 1.671 43.756 42.059 0.043 0.000 1.278 222 L HN 0.873 nan 8.230 nan 0.000 0.431 223 Y N 2.081 122.338 120.300 -0.072 0.000 2.326 223 Y HA 0.491 5.040 4.550 -0.001 0.000 0.331 223 Y C -0.643 175.230 175.900 -0.044 0.000 0.962 223 Y CA -0.870 57.200 58.100 -0.051 0.000 1.167 223 Y CB 1.581 40.008 38.460 -0.054 0.000 1.148 223 Y HN 0.221 nan 8.280 nan 0.000 0.463 224 V N 6.300 126.113 119.914 -0.168 0.000 2.408 224 V HA 0.187 4.307 4.120 -0.001 0.000 0.267 224 V C -0.311 175.738 176.094 -0.075 0.000 1.047 224 V CA 0.012 62.269 62.300 -0.071 0.000 0.937 224 V CB 0.882 32.668 31.823 -0.062 0.000 0.999 224 V HN 0.719 nan 8.190 nan 0.000 0.472 225 D N 3.113 123.586 120.400 0.121 0.000 2.419 225 D HA 0.883 5.522 4.640 -0.001 0.000 0.234 225 D C -0.501 175.862 176.300 0.105 0.000 1.014 225 D CA -0.027 54.093 54.000 0.199 0.000 0.919 225 D CB 2.325 43.290 40.800 0.275 0.000 1.366 225 D HN 0.815 nan 8.370 nan 0.000 0.490 226 A N 1.475 124.321 122.820 0.045 0.000 2.586 226 A HA 0.531 4.851 4.320 -0.001 0.000 0.291 226 A C -0.894 176.624 177.584 -0.111 0.000 1.062 226 A CA -0.771 51.229 52.037 -0.062 0.000 0.666 226 A CB 0.998 19.867 19.000 -0.217 0.000 1.281 226 A HN 0.488 nan 8.150 nan 0.000 0.421 227 R N 0.497 120.904 120.500 -0.154 0.000 2.570 227 R HA 0.130 4.470 4.340 -0.001 0.000 0.277 227 R C 1.137 177.329 176.300 -0.180 0.000 1.039 227 R CA 0.230 56.247 56.100 -0.137 0.000 1.065 227 R CB 0.348 30.569 30.300 -0.131 0.000 0.964 227 R HN 0.713 nan 8.270 nan 0.000 0.428 228 I N 2.476 122.997 120.570 -0.083 0.000 2.286 228 I HA -0.300 3.870 4.170 -0.001 0.000 0.248 228 I C 1.151 177.213 176.117 -0.092 0.000 1.115 228 I CA 1.754 63.049 61.300 -0.010 0.000 1.392 228 I CB 0.185 38.234 38.000 0.082 0.000 1.065 228 I HN 0.626 nan 8.210 nan 0.000 0.418 229 E N 0.828 120.942 120.200 -0.142 0.000 2.106 229 E HA -0.207 4.143 4.350 -0.001 0.000 0.192 229 E C 1.770 178.149 176.600 -0.368 0.000 0.984 229 E CA 1.316 57.591 56.400 -0.208 0.000 0.806 229 E CB -0.290 29.326 29.700 -0.139 0.000 0.750 229 E HN 0.501 nan 8.360 nan 0.000 0.458 230 D N 0.607 120.743 120.400 -0.441 0.000 2.092 230 D HA -0.158 4.481 4.640 -0.001 0.000 0.193 230 D C 1.986 177.581 176.300 -1.176 0.000 0.994 230 D CA 1.013 54.564 54.000 -0.748 0.000 0.828 230 D CB -0.311 40.023 40.800 -0.777 0.000 0.963 230 D HN 0.198 nan 8.370 nan 0.000 0.450 231 I N 0.932 120.897 120.570 -1.010 0.000 2.264 231 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 231 I C 2.483 178.150 176.117 -0.751 0.000 1.111 231 I CA 1.117 61.942 61.300 -0.791 0.000 1.382 231 I CB -0.347 37.489 38.000 -0.274 0.000 1.060 231 I HN 0.068 nan 8.210 nan 0.000 0.418 232 E N 1.003 120.588 120.200 -1.025 0.000 2.058 232 E HA -0.340 4.010 4.350 -0.001 0.000 0.194 232 E C 2.185 178.410 176.600 -0.624 0.000 0.997 232 E CA 1.688 57.245 56.400 -1.405 0.000 0.801 232 E CB -0.024 28.923 29.700 -1.255 0.000 0.746 232 E HN 0.368 nan 8.360 nan 0.000 0.450 233 Q N 0.067 119.598 119.800 -0.447 0.000 2.084 233 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 233 Q C 1.699 177.719 176.000 0.033 0.000 0.978 233 Q CA 2.167 57.856 55.803 -0.190 0.000 0.844 233 Q CB -0.506 28.141 28.738 -0.150 0.000 0.898 233 Q HN 0.425 nan 8.270 nan 0.000 0.426 234 W N -0.385 120.851 121.300 -0.107 0.000 2.363 234 W HA -0.138 4.521 4.660 -0.001 0.000 0.296 234 W C 2.215 178.737 176.519 0.006 0.000 1.212 234 W CA 0.870 58.214 57.345 -0.002 0.000 1.260 234 W CB -1.485 27.988 29.460 0.022 0.000 1.131 234 W HN 0.336 nan 8.180 nan 0.000 0.530 235 Y N 0.759 121.094 120.300 0.059 0.000 2.133 235 Y HA -0.200 4.350 4.550 -0.001 0.000 0.287 235 Y C 2.397 178.326 175.900 0.049 0.000 1.134 235 Y CA 2.177 60.302 58.100 0.043 0.000 1.133 235 Y CB -0.749 37.684 38.460 -0.046 0.000 0.987 235 Y HN -0.272 nan 8.280 nan 0.000 0.502 236 V N -0.216 119.676 119.914 -0.037 0.000 2.287 236 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 236 V C 2.707 178.770 176.094 -0.051 0.000 1.053 236 V CA 2.213 64.452 62.300 -0.101 0.000 1.027 236 V CB -1.246 30.534 31.823 -0.071 0.000 0.646 236 V HN 0.590 nan 8.190 nan 0.000 0.447 237 S N -0.226 115.472 115.700 -0.004 0.000 2.370 237 S HA -0.295 4.175 4.470 -0.001 0.000 0.226 237 S C 2.231 176.817 174.600 -0.022 0.000 1.033 237 S CA 2.111 60.321 58.200 0.017 0.000 1.011 237 S CB -0.395 62.848 63.200 0.072 0.000 0.852 237 S HN 0.564 nan 8.310 nan 0.000 0.457 238 R N -1.016 119.457 120.500 -0.045 0.000 2.115 238 R HA -0.034 4.306 4.340 -0.001 0.000 0.230 238 R C 2.165 178.347 176.300 -0.197 0.000 1.111 238 R CA 1.394 57.425 56.100 -0.116 0.000 0.976 238 R CB -0.524 29.722 30.300 -0.090 0.000 0.870 238 R HN 0.568 nan 8.270 nan 0.000 0.445 239 F N 1.013 120.746 119.950 -0.362 0.000 2.069 239 F HA -0.263 4.263 4.527 -0.001 0.000 0.298 239 F C 1.744 177.408 175.800 -0.227 0.000 1.113 239 F CA 1.409 59.206 58.000 -0.337 0.000 1.214 239 F CB -0.208 38.545 39.000 -0.413 0.000 0.978 239 F HN -0.001 nan 8.300 nan 0.000 0.474 240 L N 0.550 121.859 121.223 0.144 0.000 2.042 240 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 240 L C 2.695 179.514 176.870 -0.085 0.000 1.076 240 L CA 1.950 56.833 54.840 0.071 0.000 0.749 240 L CB -1.545 40.557 42.059 0.071 0.000 0.893 240 L HN 0.255 nan 8.230 nan 0.000 0.432 241 A N -1.379 121.357 122.820 -0.140 0.000 1.933 241 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 241 A C 2.292 179.696 177.584 -0.300 0.000 1.175 241 A CA 1.750 53.680 52.037 -0.179 0.000 0.628 241 A CB -0.538 18.367 19.000 -0.160 0.000 0.814 241 A HN 0.410 nan 8.150 nan 0.000 0.444 242 M N -1.083 118.200 119.600 -0.529 0.000 2.557 242 M HA -0.061 4.418 4.480 -0.001 0.000 0.259 242 M C 1.978 177.773 176.300 -0.841 0.000 1.086 242 M CA 0.626 55.411 55.300 -0.860 0.000 1.096 242 M CB -0.158 31.541 32.600 -1.501 0.000 1.424 242 M HN 0.365 nan 8.290 nan 0.000 0.488 243 R N -0.276 119.940 120.500 -0.473 0.000 2.159 243 R HA -0.128 4.212 4.340 -0.001 0.000 0.237 243 R C 1.832 178.099 176.300 -0.056 0.000 1.131 243 R CA 1.848 57.893 56.100 -0.091 0.000 0.982 243 R CB -0.491 29.819 30.300 0.015 0.000 0.868 243 R HN 0.474 nan 8.270 nan 0.000 0.453 244 T N -4.084 110.403 114.554 -0.112 0.000 3.010 244 T HA 0.070 4.420 4.350 -0.001 0.000 0.257 244 T C 1.470 176.124 174.700 -0.076 0.000 1.020 244 T CA 0.347 62.411 62.100 -0.060 0.000 0.938 244 T CB 0.458 69.299 68.868 -0.045 0.000 1.049 244 T HN 0.241 nan 8.240 nan 0.000 0.522 245 T N 0.804 115.271 114.554 -0.145 0.000 3.412 245 T HA 0.569 4.919 4.350 -0.001 0.000 0.193 245 T C 2.252 176.889 174.700 -0.104 0.000 0.810 245 T CA 0.538 62.560 62.100 -0.129 0.000 1.910 245 T CB -0.840 67.929 68.868 -0.164 0.000 1.974 245 T HN 0.183 nan 8.240 nan 0.000 0.443 246 A N 1.001 123.716 122.820 -0.175 0.000 1.855 246 A HA 0.149 4.468 4.320 -0.001 0.000 0.215 246 A C 2.156 179.828 177.584 0.146 0.000 1.191 246 A CA 1.434 53.444 52.037 -0.044 0.000 0.613 246 A CB -1.339 17.631 19.000 -0.049 0.000 0.829 246 A HN 0.569 nan 8.150 nan 0.000 0.442 247 F N 0.480 120.419 119.950 -0.019 0.000 2.307 247 F HA -0.099 4.428 4.527 -0.001 0.000 0.301 247 F C 2.659 178.537 175.800 0.130 0.000 1.076 247 F CA 0.137 58.152 58.000 0.025 0.000 1.383 247 F CB -1.320 37.621 39.000 -0.097 0.000 1.055 247 F HN 0.286 nan 8.300 nan 0.000 0.526 248 A N -0.893 122.077 122.820 0.250 0.000 2.015 248 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 248 A C 1.169 178.898 177.584 0.241 0.000 1.163 248 A CA 0.587 52.763 52.037 0.233 0.000 0.646 248 A CB -0.696 18.367 19.000 0.105 0.000 0.806 248 A HN 0.193 nan 8.150 nan 0.000 0.448 249 D N -0.041 120.448 120.400 0.148 0.000 2.487 249 D HA 0.062 4.702 4.640 -0.001 0.000 0.243 249 D C -1.686 174.545 176.300 -0.116 0.000 1.154 249 D CA -1.316 52.704 54.000 0.033 0.000 0.876 249 D CB 1.063 41.880 40.800 0.028 0.000 1.161 249 D HN 0.056 nan 8.370 nan 0.000 0.478 250 P HA -0.051 nan 4.420 nan 0.000 0.226 250 P C 0.719 177.847 177.300 -0.286 0.000 1.153 250 P CA 0.801 63.541 63.100 -0.601 0.000 0.777 250 P CB 0.314 31.808 31.700 -0.343 0.000 0.794 251 E N -0.640 119.495 120.200 -0.108 0.000 2.435 251 E HA 0.009 4.359 4.350 -0.001 0.000 0.195 251 E C 0.560 177.182 176.600 0.037 0.000 1.029 251 E CA -0.092 56.313 56.400 0.008 0.000 0.865 251 E CB -0.046 29.703 29.700 0.082 0.000 0.833 251 E HN 0.071 nan 8.360 nan 0.000 0.510 252 S N 0.072 115.788 115.700 0.028 0.000 2.537 252 S HA -0.092 4.378 4.470 -0.001 0.000 0.286 252 S C 1.046 175.689 174.600 0.073 0.000 1.299 252 S CA -0.324 57.935 58.200 0.099 0.000 1.067 252 S CB 0.626 63.956 63.200 0.217 0.000 0.864 252 S HN 0.350 nan 8.310 nan 0.000 0.494 253 H N 3.807 122.830 119.070 -0.079 0.000 2.543 253 H HA -0.035 4.520 4.556 -0.001 0.000 0.286 253 H C -0.259 174.736 175.328 -0.554 0.000 1.037 253 H CA 1.223 57.081 56.048 -0.317 0.000 1.250 253 H CB 0.071 29.572 29.762 -0.437 0.000 1.373 253 H HN 0.739 nan 8.280 nan 0.000 0.580 254 F N -0.728 119.151 119.950 -0.118 0.000 2.850 254 F HA 0.131 4.658 4.527 -0.001 0.000 0.329 254 F C 1.471 176.983 175.800 -0.481 0.000 1.182 254 F CA -0.422 57.313 58.000 -0.442 0.000 1.270 254 F CB -0.103 38.515 39.000 -0.637 0.000 0.979 254 F HN 0.134 nan 8.300 nan 0.000 0.506 255 H N 0.579 119.584 119.070 -0.109 0.000 2.457 255 H HA -0.197 4.359 4.556 -0.001 0.000 0.297 255 H C 2.482 177.762 175.328 -0.080 0.000 1.092 255 H CA 2.359 58.380 56.048 -0.045 0.000 1.309 255 H CB -0.100 29.666 29.762 0.006 0.000 1.382 255 H HN 0.377 nan 8.280 nan 0.000 0.535 256 H N -1.930 116.949 119.070 -0.317 0.000 2.456 256 H HA -0.169 4.386 4.556 -0.001 0.000 0.296 256 H C 1.162 176.251 175.328 -0.399 0.000 1.079 256 H CA 1.332 57.172 56.048 -0.346 0.000 1.322 256 H CB -1.029 28.525 29.762 -0.347 0.000 1.388 256 H HN 0.435 nan 8.280 nan 0.000 0.538 257 Y N 1.430 121.227 120.300 -0.838 0.000 2.439 257 Y HA 0.177 4.727 4.550 -0.001 0.000 0.292 257 Y C 2.990 178.630 175.900 -0.432 0.000 1.130 257 Y CA 0.396 57.867 58.100 -1.048 0.000 1.254 257 Y CB -0.594 37.095 38.460 -1.286 0.000 1.000 257 Y HN 0.372 nan 8.280 nan 0.000 0.554 258 A N 0.318 123.075 122.820 -0.106 0.000 1.927 258 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 258 A C 2.454 180.082 177.584 0.073 0.000 1.185 258 A CA 2.263 54.308 52.037 0.013 0.000 0.639 258 A CB -1.087 17.851 19.000 -0.103 0.000 0.820 258 A HN 0.387 nan 8.150 nan 0.000 0.451 259 A N -1.511 121.374 122.820 0.109 0.000 2.072 259 A HA 0.363 4.683 4.320 -0.001 0.000 0.216 259 A C 0.563 178.334 177.584 0.312 0.000 1.156 259 A CA -0.254 51.890 52.037 0.178 0.000 0.701 259 A CB -0.417 18.668 19.000 0.143 0.000 0.816 259 A HN 0.307 nan 8.150 nan 0.000 0.458 260 F N 2.025 122.030 119.950 0.091 0.000 2.637 260 F HA 0.067 4.594 4.527 -0.000 0.000 0.372 260 F C 1.636 177.489 175.800 0.088 0.000 1.107 260 F CA 0.075 58.145 58.000 0.116 0.000 1.325 260 F CB -0.016 39.102 39.000 0.198 0.000 1.016 260 F HN 0.257 nan 8.300 nan 0.000 0.593 261 S N 1.430 117.239 115.700 0.182 0.000 2.584 261 S HA 0.033 4.503 4.470 -0.001 0.000 0.270 261 S C 0.932 175.618 174.600 0.144 0.000 1.346 261 S CA -0.608 57.661 58.200 0.115 0.000 1.018 261 S CB 0.691 63.917 63.200 0.044 0.000 0.899 261 S HN 0.557 nan 8.310 nan 0.000 0.542 262 D N 1.287 121.746 120.400 0.098 0.000 2.170 262 D HA -0.143 4.497 4.640 -0.001 0.000 0.193 262 D C 2.077 178.428 176.300 0.084 0.000 1.004 262 D CA 2.039 56.091 54.000 0.087 0.000 0.860 262 D CB -0.494 40.337 40.800 0.053 0.000 0.931 262 D HN 0.649 nan 8.370 nan 0.000 0.448 263 S N -0.465 115.273 115.700 0.063 0.000 2.421 263 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 263 S C 1.774 176.404 174.600 0.050 0.000 1.035 263 S CA 0.498 58.723 58.200 0.042 0.000 0.953 263 S CB -0.095 63.117 63.200 0.020 0.000 0.810 263 S HN 0.222 nan 8.310 nan 0.000 0.497 264 Q N 0.756 120.590 119.800 0.056 0.000 2.170 264 Q HA 0.034 4.373 4.340 -0.001 0.000 0.203 264 Q C 2.431 178.579 176.000 0.246 0.000 0.976 264 Q CA 1.454 57.289 55.803 0.054 0.000 0.858 264 Q CB -0.402 28.245 28.738 -0.152 0.000 0.907 264 Q HN 0.754 nan 8.270 nan 0.000 0.433 265 A N 0.322 123.321 122.820 0.298 0.000 1.930 265 A HA -0.047 4.273 4.320 -0.001 0.000 0.215 265 A C 2.315 179.887 177.584 -0.020 0.000 1.176 265 A CA 0.638 52.860 52.037 0.308 0.000 0.632 265 A CB -0.430 18.800 19.000 0.382 0.000 0.819 265 A HN 0.183 nan 8.150 nan 0.000 0.445 266 V N -0.240 119.680 119.914 0.010 0.000 2.392 266 V HA -0.236 3.883 4.120 -0.001 0.000 0.249 266 V C 2.575 178.620 176.094 -0.082 0.000 1.059 266 V CA 2.047 64.312 62.300 -0.059 0.000 1.051 266 V CB -0.596 31.218 31.823 -0.015 0.000 0.658 266 V HN 0.371 nan 8.190 nan 0.000 0.455 267 V N 0.006 119.906 119.914 -0.024 0.000 2.307 267 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 267 V C 2.690 178.766 176.094 -0.030 0.000 1.045 267 V CA 1.998 64.294 62.300 -0.007 0.000 1.024 267 V CB -1.039 30.800 31.823 0.027 0.000 0.651 267 V HN 0.569 nan 8.190 nan 0.000 0.449 268 A N -0.051 122.749 122.820 -0.034 0.000 1.892 268 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 268 A C 2.386 179.744 177.584 -0.377 0.000 1.188 268 A CA 2.517 54.481 52.037 -0.122 0.000 0.631 268 A CB -0.843 18.095 19.000 -0.102 0.000 0.822 268 A HN 0.597 nan 8.150 nan 0.000 0.447 269 A N -0.734 121.668 122.820 -0.695 0.000 1.897 269 A HA -0.077 4.243 4.320 -0.001 0.000 0.215 269 A C 2.196 179.762 177.584 -0.030 0.000 1.181 269 A CA 1.236 52.882 52.037 -0.652 0.000 0.620 269 A CB -0.454 17.981 19.000 -0.943 0.000 0.821 269 A HN 0.519 nan 8.150 nan 0.000 0.443 270 R N -0.676 119.798 120.500 -0.043 0.000 2.139 270 R HA -0.193 4.146 4.340 -0.001 0.000 0.243 270 R C 2.139 178.511 176.300 0.119 0.000 1.145 270 R CA 1.627 57.768 56.100 0.070 0.000 0.976 270 R CB -0.159 30.153 30.300 0.021 0.000 0.866 270 R HN 0.592 nan 8.270 nan 0.000 0.449 271 E N 0.973 121.209 120.200 0.060 0.000 2.076 271 E HA -0.073 4.277 4.350 -0.001 0.000 0.190 271 E C 1.783 178.439 176.600 0.093 0.000 0.979 271 E CA 1.031 57.473 56.400 0.071 0.000 0.807 271 E CB -0.084 29.651 29.700 0.058 0.000 0.761 271 E HN 0.251 nan 8.360 nan 0.000 0.454 272 I N 0.057 120.692 120.570 0.109 0.000 2.163 272 I HA -0.259 3.911 4.170 -0.001 0.000 0.243 272 I C 2.428 178.595 176.117 0.084 0.000 1.085 272 I CA 1.341 62.725 61.300 0.139 0.000 1.347 272 I CB -0.631 37.497 38.000 0.213 0.000 1.044 272 I HN 0.332 nan 8.210 nan 0.000 0.408 273 W N 2.787 124.019 121.300 -0.114 0.000 2.335 273 W HA -0.232 4.428 4.660 -0.001 0.000 0.311 273 W C 2.716 179.177 176.519 -0.098 0.000 1.213 273 W CA 1.583 58.792 57.345 -0.227 0.000 1.274 273 W CB -0.333 29.008 29.460 -0.200 0.000 1.148 273 W HN 0.111 nan 8.180 nan 0.000 0.498 274 R N -0.028 120.525 120.500 0.088 0.000 2.120 274 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 274 R C 2.266 178.540 176.300 -0.043 0.000 1.123 274 R CA 2.324 58.440 56.100 0.026 0.000 0.975 274 R CB -0.410 29.941 30.300 0.085 0.000 0.866 274 R HN 0.289 nan 8.270 nan 0.000 0.446 275 T N -3.411 111.136 114.554 -0.012 0.000 3.015 275 T HA 0.203 4.552 4.350 -0.001 0.000 0.250 275 T C 1.731 176.471 174.700 0.066 0.000 1.057 275 T CA 0.051 62.164 62.100 0.020 0.000 1.066 275 T CB 0.241 69.132 68.868 0.038 0.000 0.959 275 T HN 0.128 nan 8.240 nan 0.000 0.488 276 I N 0.425 121.015 120.570 0.034 0.000 3.674 276 I HA 0.230 4.399 4.170 -0.001 0.000 0.248 276 I C 2.042 178.094 176.117 -0.109 0.000 1.134 276 I CA -0.190 61.200 61.300 0.151 0.000 1.519 276 I CB 0.155 38.273 38.000 0.197 0.000 1.598 276 I HN -0.025 nan 8.210 nan 0.000 0.442 277 N N 1.312 119.800 118.700 -0.353 0.000 2.216 277 N HA -0.099 4.641 4.740 -0.001 0.000 0.183 277 N C 1.806 176.745 175.510 -0.951 0.000 1.017 277 N CA 1.056 53.734 53.050 -0.620 0.000 0.861 277 N CB -0.227 37.865 38.487 -0.658 0.000 0.986 277 N HN 0.260 nan 8.380 nan 0.000 0.428 278 R N 0.880 120.658 120.500 -1.204 0.000 2.057 278 R HA -0.023 4.316 4.340 -0.001 0.000 0.229 278 R C -0.778 175.239 176.300 -0.472 0.000 1.136 278 R CA 1.010 56.480 56.100 -1.051 0.000 0.952 278 R CB -0.917 28.784 30.300 -0.997 0.000 0.848 278 R HN 0.098 nan 8.270 nan 0.000 0.430 279 P HA -0.159 nan 4.420 nan 0.000 0.217 279 P C 0.465 177.682 177.300 -0.137 0.000 1.151 279 P CA 1.459 64.508 63.100 -0.084 0.000 0.849 279 P CB -0.183 31.584 31.700 0.113 0.000 0.787 280 N N -0.850 117.605 118.700 -0.408 0.000 2.216 280 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 280 N C 1.524 176.814 175.510 -0.367 0.000 1.017 280 N CA 0.684 53.317 53.050 -0.694 0.000 0.861 280 N CB -0.955 36.792 38.487 -1.233 0.000 0.986 280 N HN -0.064 nan 8.380 nan 0.000 0.428 281 L N 0.078 121.103 121.223 -0.330 0.000 2.027 281 L HA 0.006 4.345 4.340 -0.001 0.000 0.206 281 L C 1.943 178.748 176.870 -0.108 0.000 1.074 281 L CA 1.448 56.171 54.840 -0.195 0.000 0.745 281 L CB -0.821 41.109 42.059 -0.215 0.000 0.898 281 L HN 0.016 nan 8.230 nan 0.000 0.433 282 V N -0.226 119.617 119.914 -0.118 0.000 2.379 282 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 282 V C 2.454 178.526 176.094 -0.036 0.000 1.044 282 V CA 2.032 64.296 62.300 -0.060 0.000 1.036 282 V CB -0.520 31.269 31.823 -0.056 0.000 0.664 282 V HN 0.507 nan 8.190 nan 0.000 0.453 283 E N -0.057 120.122 120.200 -0.035 0.000 2.140 283 E HA -0.058 4.292 4.350 -0.001 0.000 0.191 283 E C 1.678 178.281 176.600 0.004 0.000 0.973 283 E CA 1.342 57.746 56.400 0.007 0.000 0.829 283 E CB 0.011 29.751 29.700 0.067 0.000 0.781 283 E HN 0.724 nan 8.360 nan 0.000 0.466 284 N N -0.467 118.215 118.700 -0.030 0.000 2.503 284 N HA 0.164 4.903 4.740 -0.001 0.000 0.210 284 N C 1.630 177.135 175.510 -0.008 0.000 1.077 284 N CA 0.041 53.081 53.050 -0.016 0.000 0.855 284 N CB 0.549 39.024 38.487 -0.021 0.000 1.323 284 N HN -0.047 nan 8.380 nan 0.000 0.452 285 I N 0.364 120.922 120.570 -0.019 0.000 2.296 285 I HA -0.061 4.109 4.170 -0.001 0.000 0.242 285 I C 1.642 177.844 176.117 0.142 0.000 1.087 285 I CA 0.558 61.891 61.300 0.054 0.000 1.393 285 I CB -0.064 37.945 38.000 0.015 0.000 1.093 285 I HN 0.080 nan 8.210 nan 0.000 0.421 286 L N 1.822 123.098 121.223 0.088 0.000 2.079 286 L HA -0.090 4.249 4.340 -0.001 0.000 0.210 286 L C -0.471 176.378 176.870 -0.036 0.000 1.081 286 L CA 2.228 57.097 54.840 0.048 0.000 0.752 286 L CB -1.981 40.088 42.059 0.016 0.000 0.896 286 L HN 0.086 nan 8.230 nan 0.000 0.433 287 P HA -0.070 nan 4.420 nan 0.000 0.231 287 P C 1.290 178.574 177.300 -0.027 0.000 1.158 287 P CA 1.269 64.353 63.100 -0.026 0.000 0.763 287 P CB -0.219 31.476 31.700 -0.009 0.000 0.805 288 T N -4.552 110.001 114.554 -0.002 0.000 3.081 288 T HA 0.085 4.435 4.350 -0.001 0.000 0.250 288 T C 1.814 176.474 174.700 -0.067 0.000 1.100 288 T CA -0.118 61.990 62.100 0.012 0.000 1.038 288 T CB -0.350 68.569 68.868 0.086 0.000 0.962 288 T HN -0.018 nan 8.240 nan 0.000 0.516 289 R N 1.874 122.206 120.500 -0.280 0.000 2.091 289 R HA -0.021 4.318 4.340 -0.001 0.000 0.238 289 R C -0.844 175.274 176.300 -0.304 0.000 1.136 289 R CA 1.458 57.178 56.100 -0.633 0.000 0.959 289 R CB -1.181 28.500 30.300 -1.031 0.000 0.856 289 R HN 0.348 nan 8.270 nan 0.000 0.437 290 P HA -0.134 nan 4.420 nan 0.000 0.223 290 P C 0.446 177.797 177.300 0.084 0.000 1.144 290 P CA 1.316 64.415 63.100 -0.003 0.000 0.783 290 P CB -0.045 31.673 31.700 0.030 0.000 0.771 291 R N -1.104 119.407 120.500 0.018 0.000 2.280 291 R HA 0.272 4.612 4.340 -0.001 0.000 0.195 291 R C 0.810 177.124 176.300 0.023 0.000 0.935 291 R CA -0.139 55.978 56.100 0.029 0.000 1.033 291 R CB -0.019 30.293 30.300 0.019 0.000 0.964 291 R HN 0.113 nan 8.270 nan 0.000 0.489 292 A N 0.560 123.385 122.820 0.008 0.000 2.483 292 A HA 0.080 4.400 4.320 -0.001 0.000 0.238 292 A C 1.058 178.599 177.584 -0.071 0.000 1.070 292 A CA 0.002 52.026 52.037 -0.022 0.000 0.770 292 A CB 0.490 19.494 19.000 0.008 0.000 1.008 292 A HN 0.186 nan 8.150 nan 0.000 0.497 293 T N 1.111 115.524 114.554 -0.235 0.000 2.737 293 T HA 0.016 4.366 4.350 -0.001 0.000 0.265 293 T C 0.385 174.962 174.700 -0.204 0.000 1.038 293 T CA 1.416 63.309 62.100 -0.345 0.000 1.144 293 T CB -0.236 68.055 68.868 -0.962 0.000 0.866 293 T HN 0.453 nan 8.240 nan 0.000 0.434 294 L N 1.746 122.843 121.223 -0.209 0.000 2.441 294 L HA 0.531 4.870 4.340 -0.001 0.000 0.270 294 L C -1.185 175.650 176.870 -0.057 0.000 0.973 294 L CA -0.786 54.013 54.840 -0.069 0.000 0.842 294 L CB 1.853 43.925 42.059 0.021 0.000 1.239 294 L HN -0.134 nan 8.230 nan 0.000 0.406 295 V N 6.274 126.152 119.914 -0.061 0.000 2.461 295 V HA 0.326 4.445 4.120 -0.001 0.000 0.275 295 V C 0.103 176.143 176.094 -0.090 0.000 1.047 295 V CA -0.342 61.939 62.300 -0.032 0.000 0.955 295 V CB 1.206 32.980 31.823 -0.082 0.000 0.988 295 V HN 0.554 nan 8.190 nan 0.000 0.471 296 L N 6.686 127.873 121.223 -0.059 0.000 2.264 296 L HA 0.528 4.867 4.340 -0.001 0.000 0.287 296 L C 0.405 177.255 176.870 -0.034 0.000 1.039 296 L CA -0.364 54.404 54.840 -0.121 0.000 0.829 296 L CB 0.490 42.462 42.059 -0.145 0.000 1.211 296 L HN 0.541 nan 8.230 nan 0.000 0.427 297 R N 3.251 123.722 120.500 -0.049 0.000 2.308 297 R HA 0.453 4.792 4.340 -0.001 0.000 0.305 297 R C -0.616 175.699 176.300 0.024 0.000 1.053 297 R CA -0.498 55.601 56.100 -0.001 0.000 0.957 297 R CB 1.204 31.492 30.300 -0.021 0.000 1.022 297 R HN 0.458 nan 8.270 nan 0.000 0.461 298 K N 1.880 122.328 120.400 0.079 0.000 2.270 298 K HA 0.248 4.568 4.320 -0.001 0.000 0.255 298 K C -0.781 175.904 176.600 0.142 0.000 0.936 298 K CA -0.848 55.524 56.287 0.141 0.000 0.809 298 K CB 1.793 34.455 32.500 0.270 0.000 1.131 298 K HN 0.441 nan 8.250 nan 0.000 0.427 299 D N 0.726 121.209 120.400 0.139 0.000 2.383 299 D HA 0.090 4.729 4.640 -0.001 0.000 0.248 299 D C 1.127 177.562 176.300 0.225 0.000 1.170 299 D CA -0.095 53.979 54.000 0.123 0.000 0.977 299 D CB 1.314 42.167 40.800 0.088 0.000 1.120 299 D HN 0.618 nan 8.370 nan 0.000 0.481 300 A N 0.945 123.863 122.820 0.163 0.000 2.093 300 A HA -0.215 4.105 4.320 -0.001 0.000 0.222 300 A C 1.147 178.976 177.584 0.409 0.000 1.162 300 A CA 1.807 53.986 52.037 0.236 0.000 0.655 300 A CB -0.394 18.669 19.000 0.105 0.000 0.805 300 A HN 0.572 nan 8.150 nan 0.000 0.461 301 D N -3.314 117.256 120.400 0.283 0.000 2.336 301 D HA 0.162 4.801 4.640 -0.001 0.000 0.228 301 D C 0.289 176.750 176.300 0.268 0.000 1.120 301 D CA 0.090 54.247 54.000 0.261 0.000 0.839 301 D CB -0.701 40.184 40.800 0.141 0.000 0.932 301 D HN 0.565 nan 8.370 nan 0.000 0.509 302 H N -2.031 117.068 119.070 0.049 0.000 3.642 302 H HA -0.170 4.386 4.556 -0.001 0.000 0.185 302 H C -0.110 175.196 175.328 -0.038 0.000 0.992 302 H CA 0.819 56.744 56.048 -0.205 0.000 1.216 302 H CB -2.125 27.329 29.762 -0.513 0.000 1.055 302 H HN 0.205 nan 8.280 nan 0.000 0.351 303 S N 0.281 116.058 115.700 0.129 0.000 2.499 303 S HA 0.426 4.896 4.470 -0.001 0.000 0.275 303 S C 0.537 175.187 174.600 0.084 0.000 1.257 303 S CA -0.683 57.573 58.200 0.093 0.000 1.050 303 S CB 0.284 63.532 63.200 0.080 0.000 0.937 303 S HN 0.313 nan 8.310 nan 0.000 0.490 304 I N 5.974 126.583 120.570 0.064 0.000 2.421 304 I HA 0.168 4.338 4.170 -0.001 0.000 0.291 304 I C 0.856 176.976 176.117 0.006 0.000 1.089 304 I CA -0.149 61.162 61.300 0.019 0.000 1.354 304 I CB 0.419 38.399 38.000 -0.034 0.000 1.413 304 I HN 0.647 nan 8.210 nan 0.000 0.513 305 N N 5.728 124.433 118.700 0.008 0.000 2.257 305 N HA 0.201 4.940 4.740 -0.001 0.000 0.200 305 N C 0.170 175.685 175.510 0.009 0.000 1.163 305 N CA 0.098 53.159 53.050 0.019 0.000 0.891 305 N CB 0.724 39.234 38.487 0.038 0.000 1.067 305 N HN 0.499 nan 8.380 nan 0.000 0.497 306 R N -0.054 120.433 120.500 -0.021 0.000 2.854 306 R HA 0.674 5.013 4.340 -0.001 0.000 0.271 306 R C -1.195 175.044 176.300 -0.101 0.000 0.994 306 R CA -0.614 55.473 56.100 -0.022 0.000 0.945 306 R CB 1.906 32.203 30.300 -0.004 0.000 1.194 306 R HN -0.153 nan 8.270 nan 0.000 0.476 307 L N 0.584 121.760 121.223 -0.077 0.000 2.434 307 L HA 0.560 4.900 4.340 -0.001 0.000 0.260 307 L C -0.674 176.210 176.870 0.024 0.000 0.983 307 L CA -0.524 54.209 54.840 -0.178 0.000 0.820 307 L CB 2.110 43.812 42.059 -0.596 0.000 1.361 307 L HN 0.400 nan 8.230 nan 0.000 0.410 308 R N 2.022 122.510 120.500 -0.020 0.000 2.409 308 R HA 0.685 5.024 4.340 -0.001 0.000 0.313 308 R C -1.758 174.611 176.300 0.114 0.000 0.953 308 R CA -0.793 55.333 56.100 0.043 0.000 0.849 308 R CB 1.576 31.797 30.300 -0.131 0.000 1.171 308 R HN 0.581 nan 8.270 nan 0.000 0.458 309 L N 3.737 125.134 121.223 0.290 0.000 2.317 309 L HA 0.487 4.826 4.340 -0.001 0.000 0.281 309 L C -0.360 176.691 176.870 0.303 0.000 1.024 309 L CA -0.333 54.691 54.840 0.306 0.000 0.810 309 L CB 1.360 43.705 42.059 0.477 0.000 1.240 309 L HN 0.512 nan 8.230 nan 0.000 0.427 310 R N 4.122 124.752 120.500 0.217 0.000 2.291 310 R HA 0.121 4.460 4.340 -0.001 0.000 0.333 310 R C 0.702 177.056 176.300 0.091 0.000 1.082 310 R CA -0.033 56.145 56.100 0.130 0.000 0.948 310 R CB 0.653 30.980 30.300 0.044 0.000 1.009 310 R HN 0.706 nan 8.270 nan 0.000 0.460 311 K N 2.505 122.946 120.400 0.069 0.000 2.098 311 K HA 0.067 4.387 4.320 -0.001 0.000 0.203 311 K C 0.509 177.110 176.600 0.003 0.000 1.051 311 K CA 0.906 57.228 56.287 0.058 0.000 0.957 311 K CB 0.330 32.864 32.500 0.056 0.000 0.738 311 K HN 0.383 nan 8.250 nan 0.000 0.447 312 L N 0.000 121.186 121.223 -0.061 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 312 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 312 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502