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 3af3_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 0.000 176.594 176.600 -0.010 0.000 1.382 6 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 6 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 7 P HA 0.312 nan 4.420 nan 0.000 0.271 7 P C -0.919 176.365 177.300 -0.027 0.000 1.233 7 P CA -0.378 62.709 63.100 -0.021 0.000 0.789 7 P CB 0.717 32.402 31.700 -0.025 0.000 0.951 8 S N -0.150 115.527 115.700 -0.038 0.000 2.533 8 S HA 0.440 4.908 4.470 -0.002 0.000 0.271 8 S C -2.342 172.191 174.600 -0.112 0.000 1.143 8 S CA -1.064 57.104 58.200 -0.053 0.000 0.891 8 S CB 1.260 64.468 63.200 0.014 0.000 1.105 8 S HN 0.260 nan 8.310 nan 0.000 0.468 9 P HA 0.121 nan 4.420 nan 0.000 0.233 9 P C -0.552 176.592 177.300 -0.260 0.000 1.167 9 P CA 0.731 63.625 63.100 -0.343 0.000 0.770 9 P CB -0.119 31.230 31.700 -0.584 0.000 0.837 10 Y N -1.105 119.182 120.300 -0.021 0.000 2.457 10 Y HA 0.487 5.035 4.550 -0.003 0.000 0.333 10 Y C 0.290 176.170 175.900 -0.033 0.000 1.119 10 Y CA -1.526 56.563 58.100 -0.019 0.000 1.143 10 Y CB 1.621 40.060 38.460 -0.034 0.000 1.230 10 Y HN -0.371 nan 8.280 nan 0.000 0.469 11 V N 3.556 123.555 119.914 0.141 0.000 2.588 11 V HA 0.442 4.561 4.120 -0.002 0.000 0.304 11 V C -0.945 175.045 176.094 -0.173 0.000 1.042 11 V CA -0.647 61.619 62.300 -0.056 0.000 0.877 11 V CB 1.504 33.249 31.823 -0.130 0.000 0.996 11 V HN 0.781 nan 8.190 nan 0.000 0.425 12 E N 6.207 126.261 120.200 -0.243 0.000 2.227 12 E HA 0.404 4.752 4.350 -0.002 0.000 0.282 12 E C -1.427 174.974 176.600 -0.331 0.000 1.015 12 E CA -0.072 56.216 56.400 -0.186 0.000 0.823 12 E CB 1.821 31.462 29.700 -0.098 0.000 1.081 12 E HN 0.546 nan 8.360 nan 0.000 0.396 13 F N 1.394 121.386 119.950 0.070 0.000 2.522 13 F HA 0.167 4.693 4.527 -0.003 0.000 0.324 13 F C 0.721 176.561 175.800 0.068 0.000 1.077 13 F CA -1.048 57.023 58.000 0.118 0.000 0.944 13 F CB 1.245 40.400 39.000 0.258 0.000 1.175 13 F HN 0.343 nan 8.300 nan 0.000 0.468 14 D N 0.072 120.637 120.400 0.276 0.000 2.432 14 D HA 0.253 4.891 4.640 -0.002 0.000 0.258 14 D C 1.019 177.458 176.300 0.232 0.000 1.146 14 D CA -0.729 53.385 54.000 0.190 0.000 1.015 14 D CB 0.683 41.558 40.800 0.126 0.000 1.107 14 D HN 0.506 nan 8.370 nan 0.000 0.529 15 R N -0.613 119.984 120.500 0.162 0.000 2.120 15 R HA -0.070 4.268 4.340 -0.002 0.000 0.234 15 R C 2.161 178.575 176.300 0.190 0.000 1.123 15 R CA 1.137 57.342 56.100 0.174 0.000 0.975 15 R CB -0.077 30.295 30.300 0.120 0.000 0.866 15 R HN 0.489 nan 8.270 nan 0.000 0.446 16 R N 0.232 120.825 120.500 0.156 0.000 2.080 16 R HA -0.185 4.153 4.340 -0.002 0.000 0.236 16 R C 2.258 178.653 176.300 0.158 0.000 1.137 16 R CA 2.377 58.556 56.100 0.132 0.000 0.943 16 R CB -0.089 30.276 30.300 0.108 0.000 0.846 16 R HN 0.364 nan 8.270 nan 0.000 0.431 17 Q N -0.971 118.963 119.800 0.223 0.000 2.079 17 Q HA -0.211 4.128 4.340 -0.002 0.000 0.200 17 Q C 1.887 178.037 176.000 0.249 0.000 0.974 17 Q CA 1.442 57.413 55.803 0.280 0.000 0.840 17 Q CB -0.321 28.666 28.738 0.415 0.000 0.898 17 Q HN 0.543 nan 8.270 nan 0.000 0.430 18 W N 2.875 124.197 121.300 0.037 0.000 2.388 18 W HA -0.153 4.508 4.660 0.001 0.000 0.294 18 W C 1.956 178.403 176.519 -0.120 0.000 1.212 18 W CA 1.679 58.901 57.345 -0.206 0.000 1.271 18 W CB 0.041 29.369 29.460 -0.220 0.000 1.126 18 W HN 0.129 nan 8.180 nan 0.000 0.535 19 R N 0.702 121.248 120.500 0.076 0.000 2.148 19 R HA 0.018 4.357 4.340 -0.002 0.000 0.223 19 R C 2.158 178.416 176.300 -0.070 0.000 1.088 19 R CA 1.427 57.533 56.100 0.010 0.000 0.985 19 R CB -1.191 29.166 30.300 0.095 0.000 0.880 19 R HN -0.046 nan 8.270 nan 0.000 0.451 20 A N 2.024 124.815 122.820 -0.049 0.000 2.032 20 A HA -0.083 4.236 4.320 -0.002 0.000 0.221 20 A C 2.078 179.586 177.584 -0.127 0.000 1.165 20 A CA 1.173 53.176 52.037 -0.056 0.000 0.645 20 A CB -0.493 18.500 19.000 -0.012 0.000 0.807 20 A HN 0.375 nan 8.150 nan 0.000 0.453 21 L N -1.037 120.028 121.223 -0.263 0.000 2.627 21 L HA 0.043 4.381 4.340 -0.002 0.000 0.233 21 L C 2.318 179.009 176.870 -0.298 0.000 1.144 21 L CA 0.453 55.089 54.840 -0.340 0.000 0.892 21 L CB -0.449 41.244 42.059 -0.609 0.000 1.039 21 L HN 0.517 nan 8.230 nan 0.000 0.442 22 R N 0.375 120.749 120.500 -0.210 0.000 2.096 22 R HA -0.152 4.186 4.340 -0.002 0.000 0.235 22 R C 1.231 177.491 176.300 -0.067 0.000 1.127 22 R CA 0.751 56.781 56.100 -0.117 0.000 0.968 22 R CB 0.134 30.402 30.300 -0.054 0.000 0.861 22 R HN 0.065 nan 8.270 nan 0.000 0.440 23 M N -0.892 118.670 119.600 -0.064 0.000 7.319 23 M HA -0.309 4.169 4.480 -0.002 0.000 0.329 23 M C 1.090 177.380 176.300 -0.017 0.000 0.480 23 M CA 2.110 57.389 55.300 -0.034 0.000 1.311 23 M CB -2.016 30.567 32.600 -0.027 0.000 0.421 23 M HN 0.175 nan 8.290 nan 0.000 0.888 24 S N 0.214 115.910 115.700 -0.007 0.000 2.574 24 S HA 0.182 4.650 4.470 -0.002 0.000 0.242 24 S C -0.380 174.219 174.600 -0.002 0.000 0.982 24 S CA 0.122 58.316 58.200 -0.009 0.000 0.977 24 S CB -0.261 62.927 63.200 -0.020 0.000 0.814 24 S HN 0.591 nan 8.310 nan 0.000 0.464 25 T N 5.535 120.106 114.554 0.028 0.000 2.831 25 T HA 0.110 4.458 4.350 -0.002 0.000 0.291 25 T C -2.373 172.349 174.700 0.036 0.000 0.981 25 T CA -0.602 61.539 62.100 0.068 0.000 1.174 25 T CB 0.313 69.259 68.868 0.130 0.000 0.929 25 T HN 0.246 nan 8.240 nan 0.000 0.532 26 P HA 0.223 nan 4.420 nan 0.000 0.275 26 P C -0.440 176.877 177.300 0.029 0.000 1.227 26 P CA -0.818 62.278 63.100 -0.007 0.000 0.781 26 P CB 0.655 32.322 31.700 -0.054 0.000 0.906 27 L N 2.758 123.996 121.223 0.024 0.000 2.315 27 L HA 0.419 4.758 4.340 -0.002 0.000 0.283 27 L C 0.710 177.594 176.870 0.023 0.000 1.089 27 L CA 0.191 55.051 54.840 0.033 0.000 0.833 27 L CB 0.086 42.162 42.059 0.027 0.000 1.170 27 L HN 0.499 nan 8.230 nan 0.000 0.442 28 A N 5.726 128.567 122.820 0.035 0.000 2.594 28 A HA 0.452 4.770 4.320 -0.002 0.000 0.287 28 A C -0.476 177.124 177.584 0.026 0.000 1.227 28 A CA -0.273 51.782 52.037 0.029 0.000 0.952 28 A CB -0.190 18.837 19.000 0.045 0.000 1.161 28 A HN 0.536 nan 8.150 nan 0.000 0.524 29 L N 1.139 122.372 121.223 0.016 0.000 2.381 29 L HA 0.538 4.877 4.340 -0.002 0.000 0.274 29 L C 0.427 177.293 176.870 -0.007 0.000 0.988 29 L CA 0.088 54.930 54.840 0.003 0.000 0.824 29 L CB 1.922 43.978 42.059 -0.005 0.000 1.263 29 L HN 0.299 nan 8.230 nan 0.000 0.410 30 T N -0.484 114.064 114.554 -0.011 0.000 2.849 30 T HA 0.226 4.574 4.350 -0.002 0.000 0.284 30 T C 0.884 175.570 174.700 -0.024 0.000 1.004 30 T CA -0.349 61.741 62.100 -0.016 0.000 1.021 30 T CB 0.962 69.821 68.868 -0.015 0.000 1.013 30 T HN 0.721 nan 8.240 nan 0.000 0.527 31 E N 0.240 120.425 120.200 -0.025 0.000 2.085 31 E HA -0.243 4.106 4.350 -0.002 0.000 0.194 31 E C 1.965 178.544 176.600 -0.035 0.000 0.994 31 E CA 1.792 58.173 56.400 -0.032 0.000 0.801 31 E CB -0.027 29.656 29.700 -0.028 0.000 0.743 31 E HN 0.933 nan 8.360 nan 0.000 0.453 32 E N 0.726 120.908 120.200 -0.029 0.000 2.047 32 E HA -0.222 4.126 4.350 -0.002 0.000 0.191 32 E C 1.842 178.423 176.600 -0.032 0.000 0.987 32 E CA 1.446 57.828 56.400 -0.030 0.000 0.799 32 E CB -0.051 29.634 29.700 -0.025 0.000 0.752 32 E HN 0.235 nan 8.360 nan 0.000 0.449 33 E N 0.135 120.318 120.200 -0.028 0.000 2.058 33 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 33 E C 2.085 178.662 176.600 -0.039 0.000 0.997 33 E CA 1.175 57.559 56.400 -0.028 0.000 0.801 33 E CB -0.201 29.487 29.700 -0.020 0.000 0.746 33 E HN 0.240 nan 8.360 nan 0.000 0.450 34 L N 0.677 121.870 121.223 -0.048 0.000 2.043 34 L HA -0.210 4.128 4.340 -0.002 0.000 0.212 34 L C 2.210 179.039 176.870 -0.069 0.000 1.075 34 L CA 1.479 56.278 54.840 -0.068 0.000 0.752 34 L CB -0.600 41.414 42.059 -0.075 0.000 0.891 34 L HN 0.003 nan 8.230 nan 0.000 0.432 35 V N -0.013 119.866 119.914 -0.059 0.000 2.255 35 V HA -0.269 3.850 4.120 -0.002 0.000 0.247 35 V C 2.599 178.660 176.094 -0.055 0.000 1.051 35 V CA 1.918 64.182 62.300 -0.060 0.000 1.018 35 V CB -1.562 30.231 31.823 -0.051 0.000 0.641 35 V HN 0.645 nan 8.190 nan 0.000 0.445 36 G N -0.685 108.088 108.800 -0.045 0.000 2.499 36 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.221 36 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.221 36 G C 1.406 176.283 174.900 -0.038 0.000 1.109 36 G CA 1.048 46.126 45.100 -0.037 0.000 0.749 36 G HN 0.528 nan 8.290 nan 0.000 0.568 37 L N -1.225 119.969 121.223 -0.048 0.000 2.515 37 L HA 0.292 4.631 4.340 -0.002 0.000 0.223 37 L C 1.481 178.315 176.870 -0.061 0.000 1.079 37 L CA -0.352 54.459 54.840 -0.049 0.000 0.857 37 L CB 0.141 42.165 42.059 -0.058 0.000 1.050 37 L HN 0.036 nan 8.230 nan 0.000 0.476 38 R N 1.320 121.775 120.500 -0.075 0.000 2.340 38 R HA 0.361 4.699 4.340 -0.002 0.000 0.300 38 R C 0.193 176.441 176.300 -0.088 0.000 1.069 38 R CA -0.074 55.971 56.100 -0.091 0.000 0.984 38 R CB 1.000 31.239 30.300 -0.102 0.000 1.003 38 R HN 0.049 nan 8.270 nan 0.000 0.459 39 G N 3.523 112.269 108.800 -0.090 0.000 2.448 39 G HA2 0.231 4.189 3.960 -0.002 0.000 0.285 39 G HA3 0.231 4.189 3.960 -0.002 0.000 0.285 39 G C -0.743 174.084 174.900 -0.121 0.000 1.176 39 G CA -0.817 44.229 45.100 -0.091 0.000 0.852 39 G HN 0.592 nan 8.290 nan 0.000 0.530 40 L N 1.581 122.733 121.223 -0.118 0.000 2.706 40 L HA 0.278 4.616 4.340 -0.002 0.000 0.282 40 L C 1.601 178.376 176.870 -0.158 0.000 1.219 40 L CA 2.308 57.066 54.840 -0.136 0.000 0.935 40 L CB 0.159 42.134 42.059 -0.140 0.000 1.204 40 L HN 1.344 nan 8.230 nan 0.000 0.491 41 G N 2.303 110.983 108.800 -0.202 0.000 2.217 41 G HA2 -0.208 3.750 3.960 -0.002 0.000 0.246 41 G HA3 -0.208 3.750 3.960 -0.002 0.000 0.246 41 G C 0.320 174.899 174.900 -0.534 0.000 0.990 41 G CA 0.059 44.988 45.100 -0.286 0.000 0.627 41 G HN 0.575 nan 8.290 nan 0.000 0.522 42 E N 0.576 120.531 120.200 -0.410 0.000 2.354 42 E HA 0.316 4.664 4.350 -0.002 0.000 0.269 42 E C 0.806 177.160 176.600 -0.411 0.000 1.036 42 E CA -0.119 56.006 56.400 -0.458 0.000 0.876 42 E CB 0.830 30.390 29.700 -0.233 0.000 1.009 42 E HN 0.414 nan 8.360 nan 0.000 0.416 43 Q N 1.413 120.961 119.800 -0.421 0.000 2.282 43 Q HA 0.204 4.543 4.340 -0.002 0.000 0.206 43 Q C 0.827 176.743 176.000 -0.140 0.000 0.878 43 Q CA -0.428 55.218 55.803 -0.261 0.000 0.944 43 Q CB 0.357 28.956 28.738 -0.232 0.000 1.100 43 Q HN 0.579 nan 8.270 nan 0.000 0.509 44 I N 3.583 124.078 120.570 -0.125 0.000 2.826 44 I HA -0.172 3.997 4.170 -0.002 0.000 0.295 44 I C -0.408 175.659 176.117 -0.083 0.000 1.213 44 I CA 0.350 61.601 61.300 -0.082 0.000 1.436 44 I CB 0.383 38.317 38.000 -0.110 0.000 1.348 44 I HN 0.093 nan 8.210 nan 0.000 0.570 45 D N 5.416 125.784 120.400 -0.053 0.000 2.585 45 D HA 0.218 4.856 4.640 -0.002 0.000 0.254 45 D C 0.639 176.918 176.300 -0.036 0.000 1.067 45 D CA -0.709 53.263 54.000 -0.047 0.000 1.090 45 D CB 0.821 41.603 40.800 -0.031 0.000 1.408 45 D HN 0.429 nan 8.370 nan 0.000 0.554 46 L N -0.518 120.688 121.223 -0.029 0.000 2.191 46 L HA -0.099 4.239 4.340 -0.002 0.000 0.212 46 L C 2.124 179.001 176.870 0.012 0.000 1.103 46 L CA 0.650 55.480 54.840 -0.017 0.000 0.769 46 L CB -0.365 41.686 42.059 -0.014 0.000 0.908 46 L HN 0.385 nan 8.230 nan 0.000 0.438 47 L N -0.058 121.176 121.223 0.019 0.000 2.056 47 L HA -0.202 4.137 4.340 -0.002 0.000 0.207 47 L C 2.412 179.326 176.870 0.073 0.000 1.078 47 L CA 1.724 56.589 54.840 0.041 0.000 0.749 47 L CB -0.379 41.700 42.059 0.035 0.000 0.901 47 L HN 0.210 nan 8.230 nan 0.000 0.433 48 E N -0.980 119.266 120.200 0.076 0.000 2.077 48 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 48 E C 2.111 178.838 176.600 0.212 0.000 0.989 48 E CA 1.636 58.120 56.400 0.139 0.000 0.800 48 E CB -0.034 29.746 29.700 0.132 0.000 0.746 48 E HN 0.388 nan 8.360 nan 0.000 0.452 49 V N 1.392 121.368 119.914 0.105 0.000 2.282 49 V HA -0.310 3.809 4.120 -0.002 0.000 0.249 49 V C 2.055 178.258 176.094 0.182 0.000 1.057 49 V CA 2.406 64.767 62.300 0.102 0.000 1.032 49 V CB -0.542 31.257 31.823 -0.039 0.000 0.645 49 V HN 0.334 nan 8.190 nan 0.000 0.447 50 E N -0.366 119.907 120.200 0.122 0.000 2.107 50 E HA -0.171 4.178 4.350 -0.002 0.000 0.191 50 E C 2.130 178.809 176.600 0.132 0.000 0.982 50 E CA 1.188 57.653 56.400 0.109 0.000 0.809 50 E CB -0.110 29.632 29.700 0.069 0.000 0.756 50 E HN 0.682 nan 8.360 nan 0.000 0.459 51 E N 0.072 120.363 120.200 0.153 0.000 2.385 51 E HA -0.018 4.331 4.350 -0.002 0.000 0.194 51 E C 1.515 178.286 176.600 0.284 0.000 1.013 51 E CA 0.377 56.879 56.400 0.169 0.000 0.866 51 E CB 0.783 30.569 29.700 0.143 0.000 0.832 51 E HN 0.069 nan 8.360 nan 0.000 0.500 52 V N -0.891 119.210 119.914 0.311 0.000 3.029 52 V HA -0.036 4.083 4.120 -0.002 0.000 0.230 52 V C 1.189 177.464 176.094 0.302 0.000 1.254 52 V CA 0.342 62.836 62.300 0.322 0.000 1.276 52 V CB -0.118 31.779 31.823 0.124 0.000 1.080 52 V HN 0.154 nan 8.190 nan 0.000 0.495 53 Y N 0.082 120.489 120.300 0.180 0.000 2.519 53 Y HA 0.139 4.687 4.550 -0.003 0.000 0.287 53 Y C 2.126 178.105 175.900 0.132 0.000 1.128 53 Y CA 0.853 59.039 58.100 0.143 0.000 1.282 53 Y CB 0.129 38.639 38.460 0.083 0.000 1.027 53 Y HN 0.160 nan 8.280 nan 0.000 0.551 54 L N -0.323 121.050 121.223 0.251 0.000 2.127 54 L HA -0.021 4.318 4.340 -0.002 0.000 0.203 54 L C -0.651 176.257 176.870 0.063 0.000 1.080 54 L CA 0.447 55.378 54.840 0.151 0.000 0.768 54 L CB -1.456 40.676 42.059 0.121 0.000 0.924 54 L HN 0.127 nan 8.230 nan 0.000 0.444 55 P HA -0.204 nan 4.420 nan 0.000 0.214 55 P C 1.751 178.984 177.300 -0.113 0.000 1.163 55 P CA 1.033 63.977 63.100 -0.261 0.000 0.883 55 P CB -0.019 31.184 31.700 -0.828 0.000 0.788 56 L N 0.344 121.703 121.223 0.226 0.000 2.011 56 L HA -0.283 4.056 4.340 -0.002 0.000 0.225 56 L C 2.206 179.055 176.870 -0.036 0.000 1.084 56 L CA 2.696 57.663 54.840 0.213 0.000 0.791 56 L CB -1.717 40.440 42.059 0.163 0.000 0.898 56 L HN -0.033 nan 8.230 nan 0.000 0.440 57 A N -1.112 121.696 122.820 -0.019 0.000 2.067 57 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 57 A C 2.504 179.975 177.584 -0.189 0.000 1.158 57 A CA 1.622 53.590 52.037 -0.115 0.000 0.661 57 A CB -0.612 18.410 19.000 0.037 0.000 0.801 57 A HN 0.590 nan 8.150 nan 0.000 0.452 58 R N -0.928 119.510 120.500 -0.103 0.000 2.055 58 R HA -0.050 4.289 4.340 -0.002 0.000 0.226 58 R C 2.062 178.268 176.300 -0.157 0.000 1.135 58 R CA 1.334 57.377 56.100 -0.096 0.000 0.959 58 R CB -0.464 29.805 30.300 -0.052 0.000 0.854 58 R HN 0.392 nan 8.270 nan 0.000 0.431 59 L N 1.681 122.812 121.223 -0.153 0.000 1.991 59 L HA -0.251 4.088 4.340 -0.002 0.000 0.221 59 L C 2.091 178.821 176.870 -0.233 0.000 1.079 59 L CA 1.909 56.678 54.840 -0.119 0.000 0.778 59 L CB -0.557 41.503 42.059 0.002 0.000 0.893 59 L HN 0.298 nan 8.230 nan 0.000 0.437 60 I N -1.559 118.749 120.570 -0.437 0.000 2.264 60 I HA -0.354 3.814 4.170 -0.002 0.000 0.248 60 I C 2.218 177.921 176.117 -0.691 0.000 1.111 60 I CA 1.688 62.582 61.300 -0.677 0.000 1.382 60 I CB -0.389 37.114 38.000 -0.829 0.000 1.060 60 I HN 0.422 nan 8.210 nan 0.000 0.418 61 H N -0.156 118.554 119.070 -0.600 0.000 2.482 61 H HA 0.050 4.605 4.556 -0.001 0.000 0.286 61 H C 2.242 177.340 175.328 -0.385 0.000 1.017 61 H CA 0.586 56.220 56.048 -0.690 0.000 1.322 61 H CB 0.280 29.298 29.762 -1.240 0.000 1.426 61 H HN 0.202 nan 8.280 nan 0.000 0.546 62 L N 0.124 121.256 121.223 -0.151 0.000 2.046 62 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 62 L C 2.056 178.893 176.870 -0.055 0.000 1.077 62 L CA 1.393 56.197 54.840 -0.060 0.000 0.747 62 L CB -0.234 41.807 42.059 -0.029 0.000 0.896 62 L HN 0.375 nan 8.230 nan 0.000 0.432 63 Q N -1.022 118.719 119.800 -0.098 0.000 2.331 63 Q HA -0.084 4.255 4.340 -0.002 0.000 0.203 63 Q C 2.271 178.258 176.000 -0.022 0.000 0.944 63 Q CA 0.504 56.316 55.803 0.014 0.000 0.892 63 Q CB 0.326 29.164 28.738 0.166 0.000 0.983 63 Q HN 0.328 nan 8.270 nan 0.000 0.482 64 V N 0.462 120.154 119.914 -0.369 0.000 2.427 64 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 64 V C 2.096 178.174 176.094 -0.028 0.000 1.051 64 V CA 1.944 63.998 62.300 -0.410 0.000 1.048 64 V CB -0.588 30.895 31.823 -0.566 0.000 0.666 64 V HN 0.390 nan 8.190 nan 0.000 0.456 65 A N -0.208 122.600 122.820 -0.019 0.000 1.874 65 A HA 0.028 4.347 4.320 -0.002 0.000 0.214 65 A C 2.441 180.071 177.584 0.078 0.000 1.189 65 A CA 1.609 53.670 52.037 0.041 0.000 0.615 65 A CB -0.861 18.160 19.000 0.035 0.000 0.830 65 A HN 0.530 nan 8.150 nan 0.000 0.443 66 A N 0.048 122.912 122.820 0.074 0.000 1.917 66 A HA -0.246 4.072 4.320 -0.002 0.000 0.219 66 A C 2.187 179.849 177.584 0.129 0.000 1.182 66 A CA 2.397 54.488 52.037 0.090 0.000 0.633 66 A CB -0.438 18.613 19.000 0.084 0.000 0.819 66 A HN 0.491 nan 8.150 nan 0.000 0.448 67 R N -0.794 119.831 120.500 0.208 0.000 2.193 67 R HA -0.035 4.303 4.340 -0.002 0.000 0.213 67 R C 2.092 178.581 176.300 0.316 0.000 1.055 67 R CA 1.578 57.843 56.100 0.275 0.000 0.995 67 R CB -0.446 30.140 30.300 0.478 0.000 0.893 67 R HN 0.507 nan 8.270 nan 0.000 0.459 68 Q N 0.238 120.205 119.800 0.279 0.000 2.119 68 Q HA -0.025 4.313 4.340 -0.002 0.000 0.201 68 Q C 1.689 177.809 176.000 0.201 0.000 0.972 68 Q CA 1.494 57.461 55.803 0.273 0.000 0.847 68 Q CB 0.004 28.851 28.738 0.181 0.000 0.903 68 Q HN 0.194 nan 8.270 nan 0.000 0.433 69 R N -0.037 120.539 120.500 0.127 0.000 2.113 69 R HA -0.213 4.125 4.340 -0.002 0.000 0.244 69 R C 2.316 178.647 176.300 0.053 0.000 1.142 69 R CA 1.568 57.716 56.100 0.081 0.000 0.953 69 R CB -1.116 29.217 30.300 0.055 0.000 0.860 69 R HN 0.351 nan 8.270 nan 0.000 0.438 70 L N -0.114 121.114 121.223 0.008 0.000 2.012 70 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 70 L C 2.203 178.962 176.870 -0.186 0.000 1.073 70 L CA 1.648 56.404 54.840 -0.139 0.000 0.748 70 L CB -0.274 41.616 42.059 -0.282 0.000 0.891 70 L HN 0.021 nan 8.230 nan 0.000 0.431 71 F N -0.987 118.990 119.950 0.046 0.000 2.325 71 F HA -0.081 4.444 4.527 -0.003 0.000 0.299 71 F C 2.382 178.210 175.800 0.047 0.000 1.090 71 F CA 0.811 58.837 58.000 0.044 0.000 1.392 71 F CB -0.808 38.219 39.000 0.045 0.000 1.053 71 F HN 0.106 nan 8.300 nan 0.000 0.521 72 A N 0.072 123.006 122.820 0.191 0.000 1.929 72 A HA 0.016 4.335 4.320 -0.002 0.000 0.216 72 A C 2.422 180.065 177.584 0.098 0.000 1.176 72 A CA 1.415 53.530 52.037 0.131 0.000 0.628 72 A CB -1.132 17.930 19.000 0.104 0.000 0.816 72 A HN 0.272 nan 8.150 nan 0.000 0.444 73 A N -0.955 121.906 122.820 0.069 0.000 1.902 73 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 73 A C 2.280 179.924 177.584 0.099 0.000 1.181 73 A CA 2.285 54.358 52.037 0.060 0.000 0.623 73 A CB -1.184 17.824 19.000 0.013 0.000 0.818 73 A HN 0.402 nan 8.150 nan 0.000 0.443 74 T N -0.036 114.570 114.554 0.088 0.000 2.904 74 T HA 0.085 4.434 4.350 -0.002 0.000 0.267 74 T C 2.182 177.003 174.700 0.201 0.000 1.059 74 T CA 1.236 63.422 62.100 0.143 0.000 1.137 74 T CB -0.325 68.597 68.868 0.091 0.000 0.879 74 T HN 0.582 nan 8.240 nan 0.000 0.467 75 A N 1.439 124.352 122.820 0.155 0.000 1.877 75 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 75 A C 2.199 179.842 177.584 0.098 0.000 1.186 75 A CA 1.865 53.973 52.037 0.118 0.000 0.620 75 A CB -0.593 18.468 19.000 0.102 0.000 0.822 75 A HN 0.592 nan 8.150 nan 0.000 0.443 76 E N -1.080 119.184 120.200 0.107 0.000 2.017 76 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 76 E C 1.828 178.485 176.600 0.094 0.000 0.997 76 E CA 1.485 57.936 56.400 0.085 0.000 0.804 76 E CB -0.355 29.396 29.700 0.085 0.000 0.757 76 E HN 0.534 nan 8.360 nan 0.000 0.448 77 F N 1.571 121.528 119.950 0.012 0.000 2.085 77 F HA -0.248 4.277 4.527 -0.003 0.000 0.299 77 F C 1.824 177.629 175.800 0.009 0.000 1.096 77 F CA 1.702 59.707 58.000 0.008 0.000 1.227 77 F CB -0.297 38.706 39.000 0.004 0.000 0.983 77 F HN 0.046 nan 8.300 nan 0.000 0.482 78 L N 0.320 121.455 121.223 -0.147 0.000 2.610 78 L HA 0.130 4.468 4.340 -0.002 0.000 0.232 78 L C 1.557 178.313 176.870 -0.190 0.000 1.149 78 L CA 0.529 55.216 54.840 -0.255 0.000 0.872 78 L CB -1.358 40.695 42.059 -0.011 0.000 0.992 78 L HN 0.488 nan 8.230 nan 0.000 0.447 79 G N 1.087 109.802 108.800 -0.142 0.000 2.356 79 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.296 79 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.296 79 G C 0.095 174.968 174.900 -0.044 0.000 1.022 79 G CA 0.134 45.185 45.100 -0.082 0.000 0.961 79 G HN 0.479 nan 8.290 nan 0.000 0.510 80 E N 0.655 120.844 120.200 -0.018 0.000 2.343 80 E HA 0.310 4.658 4.350 -0.002 0.000 0.269 80 E C -1.353 175.251 176.600 0.006 0.000 1.047 80 E CA -1.522 54.878 56.400 0.000 0.000 0.874 80 E CB 0.891 30.604 29.700 0.022 0.000 1.033 80 E HN 0.253 nan 8.360 nan 0.000 0.409 81 P HA -0.120 nan 4.420 nan 0.000 0.271 81 P C -0.585 176.723 177.300 0.014 0.000 1.228 81 P CA 0.248 63.352 63.100 0.006 0.000 0.797 81 P CB 0.410 32.111 31.700 0.002 0.000 0.914 82 Q N -0.417 119.390 119.800 0.013 0.000 2.330 82 Q HA 0.196 4.535 4.340 -0.002 0.000 0.279 82 Q C 0.640 176.650 176.000 0.016 0.000 1.024 82 Q CA 0.298 56.112 55.803 0.018 0.000 0.900 82 Q CB -0.248 28.498 28.738 0.014 0.000 1.221 82 Q HN 0.604 nan 8.270 nan 0.000 0.396 83 Q N 0.859 120.673 119.800 0.023 0.000 2.297 83 Q HA 0.311 4.649 4.340 -0.002 0.000 0.267 83 Q C 0.517 176.523 176.000 0.010 0.000 1.006 83 Q CA 0.347 56.161 55.803 0.017 0.000 0.896 83 Q CB -0.888 27.867 28.738 0.028 0.000 1.186 83 Q HN 0.763 nan 8.270 nan 0.000 0.392 84 N N 3.638 122.338 118.700 -0.000 0.000 2.294 84 N HA 0.193 4.932 4.740 -0.002 0.000 0.263 84 N C -1.520 173.991 175.510 0.001 0.000 1.281 84 N CA -0.308 52.740 53.050 -0.004 0.000 0.846 84 N CB -0.024 38.453 38.487 -0.017 0.000 1.061 84 N HN 0.641 nan 8.380 nan 0.000 0.478 85 P HA 0.052 nan 4.420 nan 0.000 0.241 85 P C -0.217 177.088 177.300 0.008 0.000 1.191 85 P CA 0.580 63.683 63.100 0.005 0.000 0.771 85 P CB 0.450 32.149 31.700 -0.002 0.000 0.929 86 D N -0.394 120.010 120.400 0.007 0.000 2.340 86 D HA 0.054 4.693 4.640 -0.002 0.000 0.220 86 D C 0.499 176.809 176.300 0.017 0.000 1.039 86 D CA 0.473 54.484 54.000 0.017 0.000 0.866 86 D CB 0.263 41.070 40.800 0.012 0.000 0.913 86 D HN 0.162 nan 8.370 nan 0.000 0.523 87 R N 1.346 121.848 120.500 0.004 0.000 2.818 87 R HA 0.235 4.574 4.340 -0.002 0.000 0.258 87 R C -2.694 173.607 176.300 0.003 0.000 1.797 87 R CA -1.051 55.048 56.100 -0.001 0.000 1.532 87 R CB 1.659 31.926 30.300 -0.055 0.000 1.413 87 R HN 0.064 nan 8.270 nan 0.000 0.622 88 P HA 0.141 nan 4.420 nan 0.000 0.000 88 P C 0.161 177.448 177.300 -0.021 0.000 0.000 88 P CA -0.427 62.681 63.100 0.013 0.000 0.000 88 P CB 0.822 32.545 31.700 0.038 0.000 0.000 89 V N 1.566 121.438 119.914 -0.071 0.000 2.439 89 V HA 0.115 4.233 4.120 -0.002 0.000 0.271 89 V C -1.945 174.077 176.094 -0.121 0.000 1.040 89 V CA -1.204 60.976 62.300 -0.199 0.000 1.002 89 V CB -0.227 31.279 31.823 -0.528 0.000 1.000 89 V HN 0.522 nan 8.190 nan 0.000 0.477 90 P HA -0.012 nan 4.420 nan 0.000 0.261 90 P C -0.500 176.829 177.300 0.048 0.000 1.183 90 P CA 0.093 63.200 63.100 0.011 0.000 0.761 90 P CB 0.101 31.795 31.700 -0.010 0.000 0.785 91 F N 5.292 125.231 119.950 -0.018 0.000 2.472 91 F HA 0.207 4.734 4.527 -0.001 0.000 0.364 91 F C 0.100 175.921 175.800 0.035 0.000 1.090 91 F CA -0.088 57.924 58.000 0.020 0.000 1.188 91 F CB 0.217 39.218 39.000 0.001 0.000 1.105 91 F HN 0.142 nan 8.300 nan 0.000 0.536 92 I N 8.137 128.598 120.570 -0.182 0.000 2.354 92 I HA 0.327 4.495 4.170 -0.002 0.000 0.292 92 I C -0.187 175.871 176.117 -0.097 0.000 0.989 92 I CA -0.649 60.634 61.300 -0.029 0.000 1.188 92 I CB 1.190 39.247 38.000 0.095 0.000 1.342 92 I HN 0.459 nan 8.210 nan 0.000 0.457 93 I N 4.904 125.435 120.570 -0.064 0.000 2.389 93 I HA 0.468 4.636 4.170 -0.002 0.000 0.288 93 I C 0.569 176.416 176.117 -0.451 0.000 0.999 93 I CA -0.544 60.683 61.300 -0.121 0.000 1.129 93 I CB 2.159 40.200 38.000 0.068 0.000 1.288 93 I HN 0.619 nan 8.210 nan 0.000 0.444 94 G N 5.355 113.606 108.800 -0.915 0.000 2.367 94 G HA2 0.595 4.554 3.960 -0.002 0.000 0.314 94 G HA3 0.595 4.554 3.960 -0.002 0.000 0.314 94 G C -0.816 173.841 174.900 -0.405 0.000 1.130 94 G CA -0.316 44.080 45.100 -1.173 0.000 0.864 94 G HN 0.348 nan 8.290 nan 0.000 0.486 95 V N 1.085 120.861 119.914 -0.229 0.000 2.483 95 V HA 0.777 4.896 4.120 -0.002 0.000 0.297 95 V C 0.242 176.287 176.094 -0.082 0.000 1.027 95 V CA -0.627 61.616 62.300 -0.095 0.000 0.855 95 V CB 1.035 32.835 31.823 -0.038 0.000 0.995 95 V HN 1.160 nan 8.190 nan 0.000 0.424 96 A N 3.179 125.938 122.820 -0.101 0.000 2.430 96 A HA 1.099 5.417 4.320 -0.002 0.000 0.300 96 A C 0.049 177.393 177.584 -0.400 0.000 1.124 96 A CA -0.140 51.800 52.037 -0.161 0.000 0.766 96 A CB 2.176 21.141 19.000 -0.059 0.000 1.328 96 A HN 1.830 nan 8.150 nan 0.000 0.424 97 G N -0.973 107.582 108.800 -0.407 0.000 2.341 97 G HA2 0.514 4.473 3.960 -0.002 0.000 0.293 97 G HA3 0.514 4.473 3.960 -0.002 0.000 0.293 97 G C -0.247 174.524 174.900 -0.216 0.000 1.298 97 G CA 0.121 44.872 45.100 -0.583 0.000 0.868 97 G HN 1.579 nan 8.290 nan 0.000 0.540 98 S N -1.348 114.281 115.700 -0.118 0.000 2.566 98 S HA 0.317 4.786 4.470 -0.002 0.000 0.280 98 S C 1.153 175.798 174.600 0.075 0.000 1.343 98 S CA -0.056 58.150 58.200 0.009 0.000 1.036 98 S CB 0.461 63.730 63.200 0.116 0.000 0.866 98 S HN 1.359 nan 8.310 nan 0.000 0.526 99 V N 4.251 124.227 119.914 0.104 0.000 2.752 99 V HA 0.206 4.325 4.120 -0.002 0.000 0.306 99 V C 1.361 177.637 176.094 0.303 0.000 1.099 99 V CA 1.371 63.789 62.300 0.197 0.000 1.240 99 V CB -0.305 31.634 31.823 0.193 0.000 0.887 99 V HN 1.659 nan 8.190 nan 0.000 0.499 100 A N 3.336 126.340 122.820 0.306 0.000 3.201 100 A HA -0.157 4.162 4.320 -0.002 0.000 0.260 100 A C 1.195 179.017 177.584 0.397 0.000 1.222 100 A CA 0.991 53.245 52.037 0.362 0.000 1.124 100 A CB -1.908 17.388 19.000 0.493 0.000 1.155 100 A HN 1.406 nan 8.150 nan 0.000 0.924 101 V N -0.942 119.163 119.914 0.319 0.000 3.608 101 V HA 0.450 4.569 4.120 -0.002 0.000 0.269 101 V C 1.805 178.065 176.094 0.277 0.000 1.245 101 V CA 2.378 64.911 62.300 0.388 0.000 1.138 101 V CB 0.109 32.069 31.823 0.229 0.000 0.841 101 V HN 2.426 nan 8.190 nan 0.000 0.451 102 G N 0.852 109.756 108.800 0.173 0.000 2.179 102 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.220 102 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.220 102 G C 0.996 175.943 174.900 0.079 0.000 0.990 102 G CA 0.505 45.664 45.100 0.098 0.000 0.646 102 G HN 0.596 nan 8.290 nan 0.000 0.517 103 K N 0.563 121.004 120.400 0.068 0.000 2.148 103 K HA 0.070 4.388 4.320 -0.002 0.000 0.204 103 K C 2.116 178.745 176.600 0.048 0.000 1.050 103 K CA 1.802 58.114 56.287 0.041 0.000 0.942 103 K CB -0.334 32.159 32.500 -0.012 0.000 0.724 103 K HN 0.259 nan 8.250 nan 0.000 0.446 104 S N 1.047 116.776 115.700 0.048 0.000 2.402 104 S HA -0.077 4.391 4.470 -0.002 0.000 0.229 104 S C 1.849 176.471 174.600 0.037 0.000 1.021 104 S CA 1.610 59.836 58.200 0.044 0.000 0.974 104 S CB -0.273 62.951 63.200 0.041 0.000 0.800 104 S HN 0.445 nan 8.310 nan 0.000 0.484 105 T N 2.088 116.659 114.554 0.029 0.000 2.770 105 T HA -0.075 4.273 4.350 -0.002 0.000 0.263 105 T C 2.119 176.841 174.700 0.037 0.000 1.039 105 T CA 1.624 63.728 62.100 0.007 0.000 1.142 105 T CB -0.740 68.115 68.868 -0.021 0.000 0.868 105 T HN 0.392 nan 8.240 nan 0.000 0.435 106 T N 2.180 116.800 114.554 0.110 0.000 2.653 106 T HA -0.190 4.158 4.350 -0.002 0.000 0.268 106 T C 2.291 177.111 174.700 0.200 0.000 1.035 106 T CA 1.523 63.775 62.100 0.254 0.000 1.154 106 T CB -0.587 68.415 68.868 0.224 0.000 0.862 106 T HN 0.449 nan 8.240 nan 0.000 0.441 107 A N 1.187 124.073 122.820 0.110 0.000 1.930 107 A HA -0.040 4.278 4.320 -0.002 0.000 0.217 107 A C 2.375 180.002 177.584 0.070 0.000 1.175 107 A CA 1.227 53.315 52.037 0.086 0.000 0.627 107 A CB -0.433 18.601 19.000 0.056 0.000 0.815 107 A HN 0.397 nan 8.150 nan 0.000 0.443 108 R N -0.623 119.905 120.500 0.047 0.000 2.092 108 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 108 R C 2.023 178.330 176.300 0.012 0.000 1.119 108 R CA 1.385 57.501 56.100 0.027 0.000 0.970 108 R CB -0.438 29.868 30.300 0.009 0.000 0.864 108 R HN 0.415 nan 8.270 nan 0.000 0.440 109 V N 1.314 121.221 119.914 -0.012 0.000 2.270 109 V HA -0.236 3.883 4.120 -0.002 0.000 0.245 109 V C 2.228 178.338 176.094 0.027 0.000 1.043 109 V CA 1.456 63.710 62.300 -0.077 0.000 1.014 109 V CB -0.535 31.090 31.823 -0.330 0.000 0.645 109 V HN 0.227 nan 8.190 nan 0.000 0.447 110 L N 0.307 121.611 121.223 0.135 0.000 1.997 110 L HA -0.295 4.044 4.340 -0.002 0.000 0.216 110 L C 2.563 179.480 176.870 0.078 0.000 1.074 110 L CA 2.536 57.465 54.840 0.147 0.000 0.763 110 L CB -0.937 41.207 42.059 0.140 0.000 0.890 110 L HN 0.465 nan 8.230 nan 0.000 0.434 111 Q N -1.277 118.562 119.800 0.065 0.000 2.181 111 Q HA -0.225 4.113 4.340 -0.002 0.000 0.205 111 Q C 2.012 178.051 176.000 0.066 0.000 0.980 111 Q CA 1.796 57.634 55.803 0.059 0.000 0.862 111 Q CB -0.124 28.648 28.738 0.056 0.000 0.905 111 Q HN 0.679 nan 8.270 nan 0.000 0.429 112 A N 0.624 123.478 122.820 0.055 0.000 1.872 112 A HA -0.086 4.232 4.320 -0.002 0.000 0.214 112 A C 2.044 179.679 177.584 0.085 0.000 1.187 112 A CA 0.869 52.938 52.037 0.054 0.000 0.614 112 A CB -0.574 18.438 19.000 0.021 0.000 0.826 112 A HN 0.411 nan 8.150 nan 0.000 0.442 113 L N -0.382 120.895 121.223 0.091 0.000 2.012 113 L HA -0.201 4.137 4.340 -0.002 0.000 0.210 113 L C 2.548 179.533 176.870 0.192 0.000 1.073 113 L CA 1.315 56.236 54.840 0.135 0.000 0.748 113 L CB -0.753 41.391 42.059 0.140 0.000 0.891 113 L HN 0.366 nan 8.230 nan 0.000 0.431 114 L N -0.251 121.059 121.223 0.144 0.000 2.131 114 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 114 L C 2.803 179.823 176.870 0.250 0.000 1.092 114 L CA 0.962 55.909 54.840 0.179 0.000 0.759 114 L CB -0.805 41.249 42.059 -0.008 0.000 0.903 114 L HN 0.235 nan 8.230 nan 0.000 0.435 115 A N 0.027 122.960 122.820 0.188 0.000 2.067 115 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 115 A C 2.258 180.003 177.584 0.268 0.000 1.158 115 A CA 1.076 53.232 52.037 0.199 0.000 0.661 115 A CB -0.348 18.734 19.000 0.136 0.000 0.801 115 A HN 0.343 nan 8.150 nan 0.000 0.452 116 R N -1.841 118.812 120.500 0.255 0.000 2.359 116 R HA 0.063 4.402 4.340 -0.002 0.000 0.231 116 R C 0.260 176.677 176.300 0.195 0.000 0.913 116 R CA -0.577 55.669 56.100 0.244 0.000 1.075 116 R CB 0.086 30.485 30.300 0.164 0.000 1.087 116 R HN 0.727 nan 8.270 nan 0.000 0.515 117 W N 1.558 122.863 121.300 0.009 0.000 2.123 117 W HA -0.106 4.553 4.660 -0.003 0.000 0.351 117 W C 0.335 176.676 176.519 -0.297 0.000 1.292 117 W CA 0.033 57.289 57.345 -0.149 0.000 1.263 117 W CB 0.704 30.031 29.460 -0.222 0.000 1.165 117 W HN 0.117 nan 8.180 nan 0.000 0.590 118 D N 0.814 120.686 120.400 -0.880 0.000 2.127 118 D HA -0.259 4.380 4.640 -0.002 0.000 0.190 118 D C 1.766 177.570 176.300 -0.827 0.000 1.000 118 D CA 1.897 55.389 54.000 -0.847 0.000 0.839 118 D CB -0.380 39.875 40.800 -0.909 0.000 0.955 118 D HN 0.376 nan 8.370 nan 0.000 0.446 119 H N -0.245 118.623 119.070 -0.338 0.000 2.543 119 H HA 0.019 4.572 4.556 -0.004 0.000 0.269 119 H C -0.056 175.238 175.328 -0.056 0.000 1.005 119 H CA 0.457 56.401 56.048 -0.173 0.000 1.146 119 H CB -0.119 29.623 29.762 -0.034 0.000 1.353 119 H HN 0.323 nan 8.280 nan 0.000 0.595 120 H N -1.384 117.762 119.070 0.127 0.000 2.765 120 H HA -0.080 4.475 4.556 -0.001 0.000 0.332 120 H C -2.300 173.114 175.328 0.143 0.000 1.180 120 H CA -0.238 55.880 56.048 0.117 0.000 1.142 120 H CB -1.888 27.912 29.762 0.065 0.000 1.576 120 H HN 0.424 nan 8.280 nan 0.000 0.420 121 P HA 0.054 nan 4.420 nan 0.000 0.266 121 P C 0.640 178.040 177.300 0.166 0.000 1.195 121 P CA 0.019 63.241 63.100 0.205 0.000 0.768 121 P CB 0.631 32.461 31.700 0.216 0.000 0.838 122 R N 2.461 123.039 120.500 0.130 0.000 2.296 122 R HA 0.300 4.639 4.340 -0.002 0.000 0.323 122 R C -1.210 175.142 176.300 0.087 0.000 1.067 122 R CA -0.210 55.946 56.100 0.094 0.000 0.946 122 R CB -0.023 30.314 30.300 0.061 0.000 0.991 122 R HN 0.230 nan 8.270 nan 0.000 0.448 123 V N 5.425 125.391 119.914 0.086 0.000 2.349 123 V HA 0.218 4.336 4.120 -0.002 0.000 0.284 123 V C -0.512 175.627 176.094 0.076 0.000 1.014 123 V CA -0.847 61.502 62.300 0.081 0.000 0.826 123 V CB 1.353 33.226 31.823 0.085 0.000 1.009 123 V HN 0.784 nan 8.190 nan 0.000 0.431 124 D N 3.341 123.789 120.400 0.080 0.000 2.229 124 D HA 0.613 5.252 4.640 -0.002 0.000 0.249 124 D C -0.708 175.653 176.300 0.103 0.000 1.027 124 D CA -0.314 53.741 54.000 0.092 0.000 0.923 124 D CB 2.786 43.651 40.800 0.108 0.000 1.174 124 D HN 0.369 nan 8.370 nan 0.000 0.443 125 L N 1.693 122.979 121.223 0.105 0.000 2.381 125 L HA 0.490 4.829 4.340 -0.002 0.000 0.274 125 L C -1.570 175.372 176.870 0.120 0.000 0.988 125 L CA -0.637 54.264 54.840 0.102 0.000 0.824 125 L CB 1.819 43.924 42.059 0.078 0.000 1.263 125 L HN 0.101 nan 8.230 nan 0.000 0.410 126 V N 3.361 123.359 119.914 0.139 0.000 2.577 126 V HA 0.639 4.758 4.120 -0.002 0.000 0.303 126 V C 0.020 176.192 176.094 0.130 0.000 1.042 126 V CA -0.249 62.137 62.300 0.143 0.000 0.872 126 V CB 2.210 34.166 31.823 0.222 0.000 0.998 126 V HN 0.905 nan 8.190 nan 0.000 0.423 127 T N -0.431 114.192 114.554 0.115 0.000 2.928 127 T HA 0.311 4.660 4.350 -0.002 0.000 0.284 127 T C 1.125 175.921 174.700 0.159 0.000 1.008 127 T CA 0.213 62.386 62.100 0.121 0.000 1.057 127 T CB 1.545 70.489 68.868 0.128 0.000 1.018 127 T HN 0.829 nan 8.240 nan 0.000 0.493 128 T N -1.514 113.131 114.554 0.152 0.000 3.118 128 T HA -0.005 4.343 4.350 -0.002 0.000 0.260 128 T C 1.073 175.952 174.700 0.299 0.000 1.139 128 T CA 0.391 62.623 62.100 0.220 0.000 1.085 128 T CB -0.495 68.339 68.868 -0.057 0.000 0.934 128 T HN 0.579 nan 8.240 nan 0.000 0.518 129 D N 2.402 122.899 120.400 0.162 0.000 2.149 129 D HA -0.078 4.560 4.640 -0.002 0.000 0.194 129 D C 2.336 178.584 176.300 -0.087 0.000 1.001 129 D CA 1.647 55.625 54.000 -0.037 0.000 0.849 129 D CB -0.933 39.853 40.800 -0.023 0.000 0.939 129 D HN 0.596 nan 8.370 nan 0.000 0.449 130 G N -1.035 107.725 108.800 -0.066 0.000 2.498 130 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.219 130 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.219 130 G C 0.961 175.612 174.900 -0.415 0.000 1.119 130 G CA 0.114 45.062 45.100 -0.254 0.000 0.766 130 G HN 0.224 nan 8.290 nan 0.000 0.552 131 F N 0.312 120.249 119.950 -0.023 0.000 2.727 131 F HA 0.423 4.948 4.527 -0.003 0.000 0.302 131 F C 1.112 176.871 175.800 -0.067 0.000 1.097 131 F CA -0.807 57.175 58.000 -0.030 0.000 1.330 131 F CB 0.059 39.056 39.000 -0.005 0.000 1.084 131 F HN -0.119 nan 8.300 nan 0.000 0.578 132 L N 0.520 121.723 121.223 -0.034 0.000 2.514 132 L HA -0.073 4.266 4.340 -0.002 0.000 0.280 132 L C 0.006 176.759 176.870 -0.195 0.000 1.223 132 L CA -0.246 54.401 54.840 -0.321 0.000 0.864 132 L CB 0.011 41.794 42.059 -0.459 0.000 1.118 132 L HN 0.032 nan 8.230 nan 0.000 0.494 133 Y N 3.424 123.671 120.300 -0.089 0.000 2.702 133 Y HA 0.029 4.578 4.550 -0.002 0.000 0.336 133 Y C -1.648 174.212 175.900 -0.066 0.000 1.235 133 Y CA -1.833 56.236 58.100 -0.052 0.000 1.492 133 Y CB -0.526 37.903 38.460 -0.051 0.000 1.308 133 Y HN 0.424 nan 8.280 nan 0.000 0.589 134 P HA 0.014 nan 4.420 nan 0.000 0.271 134 P C 0.192 177.490 177.300 -0.003 0.000 1.233 134 P CA -0.009 63.114 63.100 0.039 0.000 0.789 134 P CB 0.762 32.478 31.700 0.027 0.000 0.951 135 N N 0.804 119.467 118.700 -0.062 0.000 2.166 135 N HA -0.156 4.582 4.740 -0.002 0.000 0.186 135 N C 1.697 177.167 175.510 -0.067 0.000 1.019 135 N CA 1.772 54.765 53.050 -0.095 0.000 0.856 135 N CB -1.087 37.317 38.487 -0.138 0.000 0.993 135 N HN 0.419 nan 8.380 nan 0.000 0.426 136 A N 0.705 123.493 122.820 -0.053 0.000 1.930 136 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 136 A C 2.213 179.763 177.584 -0.057 0.000 1.175 136 A CA 1.644 53.652 52.037 -0.050 0.000 0.627 136 A CB -0.474 18.501 19.000 -0.041 0.000 0.815 136 A HN 0.270 nan 8.150 nan 0.000 0.443 137 E N 0.257 120.425 120.200 -0.054 0.000 2.106 137 E HA -0.084 4.265 4.350 -0.002 0.000 0.192 137 E C 1.808 178.333 176.600 -0.125 0.000 0.984 137 E CA 1.065 57.405 56.400 -0.099 0.000 0.806 137 E CB -0.423 29.220 29.700 -0.094 0.000 0.750 137 E HN 0.593 nan 8.360 nan 0.000 0.458 138 L N 0.177 121.361 121.223 -0.066 0.000 2.046 138 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 138 L C 2.661 179.483 176.870 -0.080 0.000 1.077 138 L CA 1.639 56.441 54.840 -0.063 0.000 0.747 138 L CB -0.504 41.528 42.059 -0.045 0.000 0.896 138 L HN 0.206 nan 8.230 nan 0.000 0.432 139 Q N -0.434 119.319 119.800 -0.077 0.000 2.096 139 Q HA -0.253 4.086 4.340 -0.002 0.000 0.204 139 Q C 2.311 178.271 176.000 -0.067 0.000 0.982 139 Q CA 1.482 57.242 55.803 -0.071 0.000 0.850 139 Q CB -0.267 28.435 28.738 -0.059 0.000 0.901 139 Q HN 0.353 nan 8.270 nan 0.000 0.422 140 R N 0.906 121.361 120.500 -0.075 0.000 2.105 140 R HA -0.120 4.218 4.340 -0.002 0.000 0.239 140 R C 1.530 177.782 176.300 -0.080 0.000 1.135 140 R CA 1.296 57.351 56.100 -0.075 0.000 0.967 140 R CB 0.112 30.359 30.300 -0.088 0.000 0.861 140 R HN 0.119 nan 8.270 nan 0.000 0.442 141 R N -0.293 120.149 120.500 -0.096 0.000 2.334 141 R HA 0.101 4.439 4.340 -0.002 0.000 0.216 141 R C -0.124 176.137 176.300 -0.065 0.000 0.905 141 R CA 0.174 56.219 56.100 -0.092 0.000 1.064 141 R CB 0.092 30.316 30.300 -0.125 0.000 1.046 141 R HN 0.298 nan 8.270 nan 0.000 0.508 142 N N 0.201 118.866 118.700 -0.059 0.000 2.758 142 N HA -0.168 4.571 4.740 -0.002 0.000 0.248 142 N C -0.314 175.165 175.510 -0.052 0.000 1.076 142 N CA 0.351 53.373 53.050 -0.047 0.000 0.696 142 N CB -0.732 37.735 38.487 -0.033 0.000 0.979 142 N HN 0.232 nan 8.380 nan 0.000 0.550 143 L N -1.003 120.182 121.223 -0.062 0.000 3.016 143 L HA 0.249 4.588 4.340 -0.002 0.000 0.267 143 L C 1.459 178.294 176.870 -0.058 0.000 1.182 143 L CA -0.462 54.347 54.840 -0.052 0.000 0.997 143 L CB 0.038 42.081 42.059 -0.026 0.000 1.354 143 L HN 0.284 nan 8.230 nan 0.000 0.569 144 M N -0.308 119.218 119.600 -0.123 0.000 2.435 144 M HA -0.143 4.335 4.480 -0.002 0.000 0.262 144 M C 1.047 177.233 176.300 -0.189 0.000 1.065 144 M CA 1.727 56.916 55.300 -0.185 0.000 1.076 144 M CB -0.936 31.496 32.600 -0.280 0.000 1.403 144 M HN 0.338 nan 8.290 nan 0.000 0.454 145 H N -1.975 117.150 119.070 0.092 0.000 2.581 145 H HA 0.287 4.841 4.556 -0.003 0.000 0.275 145 H C 0.527 175.903 175.328 0.080 0.000 1.126 145 H CA -0.098 56.022 56.048 0.121 0.000 1.097 145 H CB 0.598 30.414 29.762 0.090 0.000 1.626 145 H HN 0.145 nan 8.280 nan 0.000 0.565 146 R N 0.669 121.244 120.500 0.126 0.000 2.659 146 R HA 0.135 4.474 4.340 -0.002 0.000 0.418 146 R C -0.276 176.201 176.300 0.295 0.000 1.076 146 R CA -0.274 55.889 56.100 0.104 0.000 1.093 146 R CB 0.689 30.814 30.300 -0.291 0.000 1.400 146 R HN 0.037 nan 8.270 nan 0.000 0.583 147 K N 0.521 121.051 120.400 0.215 0.000 2.447 147 K HA 0.038 4.356 4.320 -0.002 0.000 0.281 147 K C 0.882 177.574 176.600 0.153 0.000 1.031 147 K CA 1.302 57.649 56.287 0.100 0.000 1.019 147 K CB 0.747 33.296 32.500 0.081 0.000 0.918 147 K HN 0.482 nan 8.250 nan 0.000 0.476 148 G N 3.667 112.487 108.800 0.032 0.000 2.284 148 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.216 148 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.216 148 G C 0.030 175.058 174.900 0.214 0.000 1.009 148 G CA -0.578 44.614 45.100 0.152 0.000 0.625 148 G HN 0.520 nan 8.290 nan 0.000 0.501 149 F N 1.759 121.777 119.950 0.113 0.000 2.450 149 F HA 0.410 4.936 4.527 -0.002 0.000 0.339 149 F C -0.254 175.676 175.800 0.218 0.000 1.146 149 F CA -1.041 57.034 58.000 0.126 0.000 1.267 149 F CB 0.733 39.774 39.000 0.069 0.000 1.178 149 F HN -0.122 nan 8.300 nan 0.000 0.585 150 P HA -0.251 nan 4.420 nan 0.000 0.216 150 P C 1.232 178.728 177.300 0.328 0.000 1.154 150 P CA 1.858 65.138 63.100 0.299 0.000 0.865 150 P CB -0.046 31.761 31.700 0.177 0.000 0.789 151 E N -0.179 120.183 120.200 0.270 0.000 2.482 151 E HA -0.067 4.281 4.350 -0.002 0.000 0.196 151 E C 1.246 177.996 176.600 0.250 0.000 1.047 151 E CA 1.164 57.699 56.400 0.225 0.000 0.869 151 E CB -0.736 29.055 29.700 0.152 0.000 0.836 151 E HN 0.317 nan 8.360 nan 0.000 0.520 152 S N -0.723 115.083 115.700 0.176 0.000 2.558 152 S HA 0.049 4.517 4.470 -0.002 0.000 0.217 152 S C 0.190 174.653 174.600 -0.228 0.000 0.975 152 S CA -0.482 57.735 58.200 0.029 0.000 0.912 152 S CB -0.504 62.628 63.200 -0.113 0.000 0.776 152 S HN 0.180 nan 8.310 nan 0.000 0.526 153 Y N 1.999 122.258 120.300 -0.069 0.000 2.361 153 Y HA 0.480 5.028 4.550 -0.002 0.000 0.332 153 Y C 0.526 176.060 175.900 -0.610 0.000 1.101 153 Y CA -1.488 56.435 58.100 -0.294 0.000 1.137 153 Y CB 0.574 38.961 38.460 -0.122 0.000 1.207 153 Y HN 0.035 nan 8.280 nan 0.000 0.463 154 N N 2.977 121.244 118.700 -0.721 0.000 2.605 154 N HA 0.007 4.745 4.740 -0.002 0.000 0.282 154 N C 0.822 176.287 175.510 -0.075 0.000 1.206 154 N CA 0.391 53.180 53.050 -0.436 0.000 1.074 154 N CB -0.029 38.295 38.487 -0.271 0.000 1.434 154 N HN 0.688 nan 8.380 nan 0.000 0.506 155 R N 1.312 121.795 120.500 -0.027 0.000 2.115 155 R HA 0.043 4.381 4.340 -0.002 0.000 0.226 155 R C 1.753 178.019 176.300 -0.056 0.000 1.100 155 R CA 0.867 56.937 56.100 -0.050 0.000 0.980 155 R CB 0.214 30.506 30.300 -0.014 0.000 0.875 155 R HN 0.448 nan 8.270 nan 0.000 0.445 156 R N 0.215 120.718 120.500 0.005 0.000 2.083 156 R HA -0.122 4.216 4.340 -0.002 0.000 0.237 156 R C 2.317 178.626 176.300 0.015 0.000 1.137 156 R CA 1.603 57.713 56.100 0.017 0.000 0.951 156 R CB -0.392 29.941 30.300 0.056 0.000 0.851 156 R HN 0.191 nan 8.270 nan 0.000 0.434 157 A N 1.287 124.138 122.820 0.053 0.000 1.902 157 A HA -0.169 4.149 4.320 -0.002 0.000 0.217 157 A C 2.096 179.671 177.584 -0.014 0.000 1.181 157 A CA 1.135 53.246 52.037 0.124 0.000 0.623 157 A CB -0.528 18.632 19.000 0.267 0.000 0.818 157 A HN 0.253 nan 8.150 nan 0.000 0.443 158 L N -1.115 119.895 121.223 -0.354 0.000 2.012 158 L HA -0.178 4.160 4.340 -0.002 0.000 0.210 158 L C 2.391 179.067 176.870 -0.324 0.000 1.073 158 L CA 2.876 57.205 54.840 -0.851 0.000 0.748 158 L CB -0.599 40.987 42.059 -0.787 0.000 0.891 158 L HN 0.432 nan 8.230 nan 0.000 0.431 159 M N -0.458 119.035 119.600 -0.178 0.000 2.117 159 M HA -0.159 4.319 4.480 -0.002 0.000 0.262 159 M C 2.389 178.663 176.300 -0.044 0.000 1.065 159 M CA 1.671 56.909 55.300 -0.103 0.000 1.114 159 M CB -0.516 32.034 32.600 -0.084 0.000 1.361 159 M HN 0.191 nan 8.290 nan 0.000 0.408 160 R N -1.335 119.162 120.500 -0.004 0.000 2.091 160 R HA -0.197 4.141 4.340 -0.002 0.000 0.238 160 R C 2.215 178.554 176.300 0.065 0.000 1.136 160 R CA 1.975 58.096 56.100 0.036 0.000 0.959 160 R CB -0.937 29.409 30.300 0.077 0.000 0.856 160 R HN 0.467 nan 8.270 nan 0.000 0.437 161 F N 1.021 120.958 119.950 -0.021 0.000 2.075 161 F HA -0.201 4.324 4.527 -0.002 0.000 0.297 161 F C 2.032 177.839 175.800 0.013 0.000 1.113 161 F CA 1.397 59.424 58.000 0.045 0.000 1.218 161 F CB -0.306 38.775 39.000 0.135 0.000 0.984 161 F HN -0.275 nan 8.300 nan 0.000 0.472 162 V N -0.450 119.439 119.914 -0.040 0.000 2.548 162 V HA -0.224 3.895 4.120 -0.002 0.000 0.249 162 V C 2.269 178.279 176.094 -0.140 0.000 1.055 162 V CA 2.130 64.359 62.300 -0.119 0.000 1.065 162 V CB -0.920 30.917 31.823 0.023 0.000 0.681 162 V HN 0.422 nan 8.190 nan 0.000 0.462 163 T N -0.533 113.960 114.554 -0.101 0.000 2.737 163 T HA -0.203 4.146 4.350 -0.002 0.000 0.265 163 T C 2.170 176.802 174.700 -0.113 0.000 1.038 163 T CA 1.901 63.948 62.100 -0.088 0.000 1.144 163 T CB -0.285 68.548 68.868 -0.059 0.000 0.866 163 T HN 0.531 nan 8.240 nan 0.000 0.434 164 S N 0.572 116.190 115.700 -0.136 0.000 2.359 164 S HA -0.147 4.322 4.470 -0.002 0.000 0.223 164 S C 2.170 176.655 174.600 -0.193 0.000 1.039 164 S CA 1.683 59.789 58.200 -0.157 0.000 1.042 164 S CB -0.665 62.437 63.200 -0.162 0.000 0.915 164 S HN 0.278 nan 8.310 nan 0.000 0.439 165 V N 1.870 121.610 119.914 -0.291 0.000 2.261 165 V HA -0.143 3.976 4.120 -0.002 0.000 0.246 165 V C 2.643 178.648 176.094 -0.149 0.000 1.047 165 V CA 2.288 64.441 62.300 -0.246 0.000 1.015 165 V CB -0.684 30.932 31.823 -0.346 0.000 0.642 165 V HN 0.516 nan 8.190 nan 0.000 0.446 166 K N 0.403 120.717 120.400 -0.143 0.000 2.211 166 K HA -0.134 4.184 4.320 -0.002 0.000 0.203 166 K C 2.118 178.632 176.600 -0.142 0.000 1.050 166 K CA 1.462 57.670 56.287 -0.131 0.000 0.945 166 K CB -0.150 32.282 32.500 -0.114 0.000 0.732 166 K HN 0.617 nan 8.250 nan 0.000 0.451 167 S N -1.236 114.396 115.700 -0.114 0.000 2.603 167 S HA 0.100 4.568 4.470 -0.002 0.000 0.220 167 S C 1.047 175.596 174.600 -0.084 0.000 0.967 167 S CA 0.505 58.649 58.200 -0.092 0.000 0.920 167 S CB 0.393 63.552 63.200 -0.069 0.000 0.773 167 S HN 0.459 nan 8.310 nan 0.000 0.529 168 G N 1.221 109.970 108.800 -0.085 0.000 2.154 168 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.186 168 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.186 168 G C 0.082 174.954 174.900 -0.046 0.000 1.000 168 G CA -0.075 44.989 45.100 -0.060 0.000 0.664 168 G HN 1.324 nan 8.290 nan 0.000 0.513 169 S N -0.061 115.599 115.700 -0.068 0.000 2.566 169 S HA 0.335 4.803 4.470 -0.002 0.000 0.280 169 S C 1.041 175.637 174.600 -0.006 0.000 1.343 169 S CA 0.597 58.747 58.200 -0.084 0.000 1.036 169 S CB 1.355 64.463 63.200 -0.155 0.000 0.866 169 S HN 0.102 nan 8.310 nan 0.000 0.526 170 D N 0.576 120.978 120.400 0.004 0.000 2.117 170 D HA 0.079 4.717 4.640 -0.002 0.000 0.198 170 D C 0.411 176.904 176.300 0.322 0.000 0.982 170 D CA 1.686 55.805 54.000 0.198 0.000 0.828 170 D CB -0.190 40.731 40.800 0.203 0.000 0.967 170 D HN 0.841 nan 8.370 nan 0.000 0.464 171 Y N -1.805 118.553 120.300 0.096 0.000 2.571 171 Y HA 0.688 5.236 4.550 -0.003 0.000 0.341 171 Y C -1.427 174.505 175.900 0.053 0.000 1.076 171 Y CA -1.739 56.405 58.100 0.073 0.000 1.029 171 Y CB 1.281 39.788 38.460 0.078 0.000 1.308 171 Y HN -0.116 nan 8.280 nan 0.000 0.461 172 A N 1.229 124.160 122.820 0.185 0.000 2.486 172 A HA 0.784 5.102 4.320 -0.002 0.000 0.300 172 A C -1.607 176.258 177.584 0.468 0.000 1.048 172 A CA -0.722 51.418 52.037 0.172 0.000 0.696 172 A CB 0.988 19.895 19.000 -0.155 0.000 1.278 172 A HN 0.988 nan 8.150 nan 0.000 0.405 173 C N 1.406 121.004 119.300 0.497 0.000 2.382 173 C HA 0.898 5.356 4.460 -0.002 0.000 0.327 173 C C 0.732 175.887 174.990 0.275 0.000 1.250 173 C CA -0.258 58.991 59.018 0.384 0.000 1.707 173 C CB 0.645 28.535 27.740 0.250 0.000 2.272 173 C HN 1.131 nan 8.230 nan 0.000 0.506 174 A N 4.220 127.012 122.820 -0.047 0.000 2.355 174 A HA 0.947 5.265 4.320 -0.002 0.000 0.324 174 A C -2.750 174.604 177.584 -0.384 0.000 1.117 174 A CA -1.280 50.476 52.037 -0.469 0.000 0.785 174 A CB 0.807 19.274 19.000 -0.888 0.000 1.254 174 A HN 0.641 nan 8.150 nan 0.000 0.453 175 P HA 0.466 nan 4.420 nan 0.000 0.277 175 P C -0.850 176.277 177.300 -0.288 0.000 1.276 175 P CA -0.388 62.530 63.100 -0.304 0.000 0.788 175 P CB 0.612 32.147 31.700 -0.274 0.000 1.114 176 V N -0.004 119.824 119.914 -0.143 0.000 2.638 176 V HA 0.294 4.412 4.120 -0.002 0.000 0.306 176 V C -0.996 175.102 176.094 0.008 0.000 1.052 176 V CA -0.579 61.682 62.300 -0.066 0.000 0.885 176 V CB 1.493 33.292 31.823 -0.039 0.000 0.999 176 V HN 0.427 nan 8.190 nan 0.000 0.424 177 Y N 2.943 123.183 120.300 -0.101 0.000 2.361 177 Y HA 0.608 5.157 4.550 -0.003 0.000 0.332 177 Y C 0.518 176.380 175.900 -0.064 0.000 1.101 177 Y CA -0.175 57.859 58.100 -0.109 0.000 1.137 177 Y CB 1.956 40.322 38.460 -0.156 0.000 1.207 177 Y HN 0.622 nan 8.280 nan 0.000 0.463 178 S N 5.229 120.608 115.700 -0.535 0.000 2.448 178 S HA 0.244 4.713 4.470 -0.002 0.000 0.320 178 S C 0.554 174.881 174.600 -0.455 0.000 1.071 178 S CA -0.543 57.472 58.200 -0.308 0.000 1.113 178 S CB 0.024 63.156 63.200 -0.113 0.000 0.972 178 S HN 0.922 nan 8.310 nan 0.000 0.465 179 H N 3.864 122.911 119.070 -0.037 0.000 2.387 179 H HA -0.083 4.471 4.556 -0.003 0.000 0.299 179 H C 1.813 177.230 175.328 0.147 0.000 1.090 179 H CA 1.734 57.880 56.048 0.163 0.000 1.332 179 H CB 0.022 29.935 29.762 0.253 0.000 1.386 179 H HN 0.579 nan 8.280 nan 0.000 0.516 180 L N 0.820 122.116 121.223 0.122 0.000 1.990 180 L HA -0.224 4.115 4.340 -0.002 0.000 0.213 180 L C 1.848 178.655 176.870 -0.104 0.000 1.072 180 L CA 1.993 56.811 54.840 -0.037 0.000 0.755 180 L CB -0.601 41.309 42.059 -0.248 0.000 0.889 180 L HN 0.242 nan 8.230 nan 0.000 0.432 181 H N -3.190 115.903 119.070 0.038 0.000 2.548 181 H HA 0.022 4.577 4.556 -0.002 0.000 0.265 181 H C -0.108 175.194 175.328 -0.043 0.000 0.969 181 H CA 0.628 56.673 56.048 -0.005 0.000 1.155 181 H CB 0.154 29.876 29.762 -0.066 0.000 1.394 181 H HN 0.368 nan 8.280 nan 0.000 0.570 182 Y N 1.310 121.489 120.300 -0.203 0.000 3.689 182 Y HA -0.313 4.235 4.550 -0.003 0.000 0.221 182 Y C -1.095 174.593 175.900 -0.354 0.000 1.247 182 Y CA 0.812 58.768 58.100 -0.239 0.000 1.671 182 Y CB -1.404 36.884 38.460 -0.286 0.000 1.521 182 Y HN 0.359 nan 8.280 nan 0.000 0.632 183 D N -0.666 119.362 120.400 -0.620 0.000 2.653 183 D HA 0.401 5.040 4.640 -0.002 0.000 0.258 183 D C -0.483 175.553 176.300 -0.440 0.000 1.252 183 D CA -0.411 53.343 54.000 -0.409 0.000 0.777 183 D CB 1.127 41.795 40.800 -0.220 0.000 1.339 183 D HN -0.027 nan 8.370 nan 0.000 0.422 184 I N 1.659 122.160 120.570 -0.116 0.000 2.692 184 I HA 0.138 4.307 4.170 -0.002 0.000 0.284 184 I C 0.601 176.664 176.117 -0.089 0.000 1.159 184 I CA 0.119 61.395 61.300 -0.041 0.000 1.423 184 I CB 0.076 38.085 38.000 0.015 0.000 1.380 184 I HN 0.330 nan 8.210 nan 0.000 0.580 185 I N 7.684 128.209 120.570 -0.074 0.000 2.312 185 I HA 0.182 4.351 4.170 -0.002 0.000 0.291 185 I C -1.966 174.121 176.117 -0.050 0.000 1.031 185 I CA -1.689 59.572 61.300 -0.064 0.000 1.293 185 I CB 0.635 38.610 38.000 -0.042 0.000 1.403 185 I HN 0.296 nan 8.210 nan 0.000 0.484 186 P HA 0.022 nan 4.420 nan 0.000 0.260 186 P C 0.882 178.164 177.300 -0.031 0.000 1.185 186 P CA 0.792 63.869 63.100 -0.040 0.000 0.763 186 P CB 0.483 32.156 31.700 -0.045 0.000 0.776 187 G N 2.301 111.087 108.800 -0.023 0.000 2.217 187 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.246 187 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.246 187 G C 0.406 175.296 174.900 -0.016 0.000 0.990 187 G CA -0.038 45.052 45.100 -0.016 0.000 0.627 187 G HN 0.861 nan 8.290 nan 0.000 0.522 188 A N 0.150 122.956 122.820 -0.024 0.000 2.363 188 A HA 0.717 5.035 4.320 -0.002 0.000 0.270 188 A C 0.115 177.680 177.584 -0.031 0.000 1.121 188 A CA 0.329 52.352 52.037 -0.023 0.000 0.800 188 A CB 0.523 19.509 19.000 -0.024 0.000 1.052 188 A HN 0.445 nan 8.150 nan 0.000 0.493 189 E N 0.554 120.742 120.200 -0.020 0.000 2.248 189 E HA 0.329 4.678 4.350 -0.002 0.000 0.267 189 E C -0.938 175.656 176.600 -0.010 0.000 0.877 189 E CA -0.492 55.897 56.400 -0.017 0.000 0.759 189 E CB 1.921 31.629 29.700 0.013 0.000 1.182 189 E HN 0.728 nan 8.360 nan 0.000 0.418 190 Q N 2.880 122.666 119.800 -0.024 0.000 2.314 190 Q HA 0.385 4.723 4.340 -0.002 0.000 0.259 190 Q C -1.383 174.672 176.000 0.092 0.000 0.951 190 Q CA -0.619 55.194 55.803 0.016 0.000 0.909 190 Q CB 1.246 29.978 28.738 -0.011 0.000 1.236 190 Q HN 0.292 nan 8.270 nan 0.000 0.444 191 V N 4.857 124.837 119.914 0.110 0.000 2.370 191 V HA 0.371 4.490 4.120 -0.002 0.000 0.283 191 V C -0.328 175.870 176.094 0.174 0.000 1.023 191 V CA -0.642 61.755 62.300 0.162 0.000 0.857 191 V CB 1.572 33.453 31.823 0.096 0.000 0.985 191 V HN 0.585 nan 8.190 nan 0.000 0.443 192 V N 6.371 126.432 119.914 0.246 0.000 2.459 192 V HA 0.537 4.656 4.120 -0.002 0.000 0.295 192 V C 0.045 176.196 176.094 0.096 0.000 1.029 192 V CA -0.706 61.698 62.300 0.174 0.000 0.874 192 V CB 1.950 33.932 31.823 0.264 0.000 0.985 192 V HN 0.818 nan 8.190 nan 0.000 0.438 193 R N 4.805 125.290 120.500 -0.025 0.000 2.363 193 R HA 0.336 4.675 4.340 -0.002 0.000 0.297 193 R C 0.053 176.040 176.300 -0.522 0.000 1.208 193 R CA -0.568 55.435 56.100 -0.162 0.000 1.121 193 R CB 0.382 30.552 30.300 -0.217 0.000 1.124 193 R HN 1.094 nan 8.270 nan 0.000 0.561 194 H N -0.330 118.767 119.070 0.045 0.000 2.415 194 H HA -0.105 4.450 4.556 -0.003 0.000 0.323 194 H C -2.405 172.944 175.328 0.035 0.000 1.035 194 H CA -0.435 55.626 56.048 0.021 0.000 1.098 194 H CB -1.501 28.274 29.762 0.022 0.000 1.575 194 H HN 0.341 nan 8.280 nan 0.000 0.387 195 P HA 0.061 nan 4.420 nan 0.000 0.272 195 P C 0.803 178.151 177.300 0.079 0.000 1.240 195 P CA -0.262 62.856 63.100 0.029 0.000 0.791 195 P CB 1.137 32.858 31.700 0.034 0.000 0.978 196 D N 0.081 120.537 120.400 0.092 0.000 2.194 196 D HA 0.051 4.690 4.640 -0.002 0.000 0.204 196 D C 0.730 177.094 176.300 0.107 0.000 0.964 196 D CA 1.394 55.453 54.000 0.098 0.000 0.846 196 D CB 0.327 41.190 40.800 0.104 0.000 0.962 196 D HN 0.350 nan 8.370 nan 0.000 0.490 197 I N 0.747 121.378 120.570 0.101 0.000 2.619 197 I HA 0.257 4.426 4.170 -0.002 0.000 0.292 197 I C -1.226 174.954 176.117 0.105 0.000 1.100 197 I CA -0.998 60.377 61.300 0.125 0.000 1.043 197 I CB 3.007 41.059 38.000 0.088 0.000 1.239 197 I HN -0.218 nan 8.210 nan 0.000 0.420 198 L N 7.373 128.663 121.223 0.112 0.000 2.356 198 L HA 0.641 4.979 4.340 -0.002 0.000 0.277 198 L C -1.240 175.686 176.870 0.093 0.000 0.996 198 L CA -0.064 54.839 54.840 0.104 0.000 0.822 198 L CB 1.482 43.601 42.059 0.100 0.000 1.256 198 L HN 0.414 nan 8.230 nan 0.000 0.413 199 I N 5.605 126.226 120.570 0.085 0.000 2.336 199 I HA 0.380 4.548 4.170 -0.002 0.000 0.292 199 I C -0.828 175.323 176.117 0.057 0.000 0.991 199 I CA -0.478 60.849 61.300 0.045 0.000 1.227 199 I CB 1.659 39.685 38.000 0.044 0.000 1.366 199 I HN 0.504 nan 8.210 nan 0.000 0.466 200 L N 7.287 128.506 121.223 -0.006 0.000 2.325 200 L HA 0.501 4.839 4.340 -0.002 0.000 0.281 200 L C -0.576 176.280 176.870 -0.023 0.000 1.004 200 L CA 0.028 54.894 54.840 0.044 0.000 0.823 200 L CB 1.284 43.424 42.059 0.136 0.000 1.236 200 L HN 0.559 nan 8.230 nan 0.000 0.415 201 E N 3.988 124.203 120.200 0.025 0.000 2.210 201 E HA 0.745 5.093 4.350 -0.002 0.000 0.266 201 E C -1.053 175.558 176.600 0.019 0.000 0.883 201 E CA -0.447 55.957 56.400 0.007 0.000 0.761 201 E CB 1.979 31.695 29.700 0.027 0.000 1.156 201 E HN 0.843 nan 8.360 nan 0.000 0.412 202 G N 2.487 111.280 108.800 -0.011 0.000 2.488 202 G HA2 0.181 4.139 3.960 -0.002 0.000 0.301 202 G HA3 0.181 4.139 3.960 -0.002 0.000 0.301 202 G C 0.333 175.202 174.900 -0.051 0.000 1.339 202 G CA -0.583 44.501 45.100 -0.026 0.000 0.803 202 G HN 0.468 nan 8.290 nan 0.000 0.482 203 L N -0.290 120.898 121.223 -0.058 0.000 2.005 203 L HA 0.067 4.405 4.340 -0.002 0.000 0.207 203 L C 1.887 178.716 176.870 -0.068 0.000 1.072 203 L CA 1.036 55.840 54.840 -0.060 0.000 0.744 203 L CB -0.103 41.941 42.059 -0.026 0.000 0.895 203 L HN 0.410 nan 8.230 nan 0.000 0.433 204 N N -0.330 118.308 118.700 -0.103 0.000 2.204 204 N HA 0.045 4.783 4.740 -0.002 0.000 0.219 204 N C 1.572 177.057 175.510 -0.043 0.000 1.151 204 N CA 0.367 53.379 53.050 -0.063 0.000 0.867 204 N CB 1.030 39.478 38.487 -0.066 0.000 1.043 204 N HN 0.194 nan 8.380 nan 0.000 0.516 205 V N -1.286 118.616 119.914 -0.021 0.000 2.794 205 V HA -0.134 3.985 4.120 -0.002 0.000 0.260 205 V C 1.658 177.870 176.094 0.198 0.000 1.103 205 V CA 1.375 63.729 62.300 0.091 0.000 1.125 205 V CB -0.771 31.181 31.823 0.215 0.000 0.702 205 V HN 0.230 nan 8.190 nan 0.000 0.494 206 L N -0.440 120.886 121.223 0.172 0.000 2.591 206 L HA 0.207 4.545 4.340 -0.002 0.000 0.228 206 L C 1.458 178.359 176.870 0.052 0.000 1.133 206 L CA 0.171 55.116 54.840 0.175 0.000 0.880 206 L CB -0.151 42.027 42.059 0.198 0.000 1.033 206 L HN 0.454 nan 8.230 nan 0.000 0.450 207 Q N -0.200 119.607 119.800 0.011 0.000 2.454 207 Q HA 0.072 4.410 4.340 -0.002 0.000 0.247 207 Q C 0.050 176.022 176.000 -0.045 0.000 1.028 207 Q CA 0.558 56.353 55.803 -0.013 0.000 0.910 207 Q CB 1.112 29.840 28.738 -0.016 0.000 1.276 207 Q HN -0.034 nan 8.270 nan 0.000 0.489 208 T N 0.064 114.598 114.554 -0.033 0.000 2.907 208 T HA 0.873 5.222 4.350 -0.002 0.000 0.290 208 T C -0.658 174.023 174.700 -0.032 0.000 1.066 208 T CA 0.190 62.263 62.100 -0.045 0.000 1.012 208 T CB 1.611 70.456 68.868 -0.038 0.000 1.184 208 T HN 0.840 nan 8.240 nan 0.000 0.522 209 G N 1.133 109.913 108.800 -0.034 0.000 2.335 209 G HA2 0.396 4.355 3.960 -0.002 0.000 0.291 209 G HA3 0.396 4.355 3.960 -0.002 0.000 0.291 209 G C -2.377 172.510 174.900 -0.023 0.000 1.261 209 G CA -0.382 44.705 45.100 -0.022 0.000 0.871 209 G HN 0.531 nan 8.290 nan 0.000 0.491 210 P HA 0.222 nan 4.420 nan 0.000 0.253 210 P C 0.352 177.642 177.300 -0.016 0.000 1.260 210 P CA 0.860 63.952 63.100 -0.013 0.000 0.800 210 P CB 0.589 32.285 31.700 -0.006 0.000 1.162 211 T N -0.584 113.956 114.554 -0.023 0.000 2.865 211 T HA 0.424 4.773 4.350 -0.002 0.000 0.294 211 T C -1.194 173.480 174.700 -0.043 0.000 1.119 211 T CA -0.777 61.307 62.100 -0.027 0.000 1.007 211 T CB 0.950 69.806 68.868 -0.021 0.000 1.225 211 T HN -0.210 nan 8.240 nan 0.000 0.515 212 L N 3.193 124.388 121.223 -0.046 0.000 2.462 212 L HA 0.462 4.801 4.340 -0.002 0.000 0.272 212 L C -0.127 176.693 176.870 -0.085 0.000 1.166 212 L CA 1.032 55.833 54.840 -0.065 0.000 0.880 212 L CB -0.142 41.883 42.059 -0.055 0.000 1.142 212 L HN 0.679 nan 8.230 nan 0.000 0.473 213 M N 3.086 122.614 119.600 -0.121 0.000 2.727 213 M HA 0.265 4.744 4.480 -0.002 0.000 0.300 213 M C 1.142 177.294 176.300 -0.246 0.000 1.246 213 M CA -0.817 54.390 55.300 -0.155 0.000 0.835 213 M CB 1.842 34.358 32.600 -0.140 0.000 1.755 213 M HN 0.430 nan 8.290 nan 0.000 0.473 214 V N -1.661 118.081 119.914 -0.287 0.000 2.568 214 V HA -0.200 3.918 4.120 -0.002 0.000 0.253 214 V C 1.955 177.463 176.094 -0.977 0.000 1.072 214 V CA 2.354 64.389 62.300 -0.441 0.000 1.084 214 V CB -1.577 30.079 31.823 -0.278 0.000 0.676 214 V HN 1.047 nan 8.190 nan 0.000 0.469 215 S N 0.217 115.394 115.700 -0.872 0.000 2.419 215 S HA -0.252 4.216 4.470 -0.002 0.000 0.233 215 S C 1.621 175.852 174.600 -0.615 0.000 1.016 215 S CA 1.556 59.140 58.200 -1.028 0.000 0.974 215 S CB -0.835 62.145 63.200 -0.367 0.000 0.786 215 S HN 0.709 nan 8.310 nan 0.000 0.492 216 D N 1.428 121.594 120.400 -0.389 0.000 2.312 216 D HA 0.072 4.710 4.640 -0.002 0.000 0.211 216 D C 1.551 177.742 176.300 -0.181 0.000 0.964 216 D CA 0.707 54.578 54.000 -0.216 0.000 0.877 216 D CB -0.037 40.674 40.800 -0.148 0.000 0.924 216 D HN 0.471 nan 8.370 nan 0.000 0.515 217 L N -0.041 121.021 121.223 -0.269 0.000 2.567 217 L HA 0.098 4.436 4.340 -0.002 0.000 0.225 217 L C 0.209 177.085 176.870 0.010 0.000 1.119 217 L CA -0.146 54.622 54.840 -0.119 0.000 0.871 217 L CB 0.024 42.020 42.059 -0.104 0.000 1.036 217 L HN -0.185 nan 8.230 nan 0.000 0.459 218 F N 1.161 121.079 119.950 -0.054 0.000 2.495 218 F HA 0.050 4.576 4.527 -0.002 0.000 0.365 218 F C 1.540 177.266 175.800 -0.122 0.000 1.090 218 F CA -0.804 57.147 58.000 -0.083 0.000 1.235 218 F CB 0.228 39.196 39.000 -0.054 0.000 1.119 218 F HN 0.009 nan 8.300 nan 0.000 0.562 219 D N 1.921 122.277 120.400 -0.073 0.000 2.323 219 D HA -0.033 4.606 4.640 -0.002 0.000 0.209 219 D C -0.079 176.171 176.300 -0.082 0.000 0.973 219 D CA 1.156 54.988 54.000 -0.279 0.000 0.874 219 D CB 0.367 40.591 40.800 -0.959 0.000 0.930 219 D HN 0.323 nan 8.370 nan 0.000 0.521 220 F N 0.461 120.308 119.950 -0.172 0.000 2.688 220 F HA 0.232 4.758 4.527 -0.002 0.000 0.308 220 F C -1.405 174.366 175.800 -0.050 0.000 1.117 220 F CA -0.778 57.218 58.000 -0.006 0.000 0.976 220 F CB 1.681 40.770 39.000 0.147 0.000 1.291 220 F HN -0.256 nan 8.300 nan 0.000 0.439 221 S N 4.421 119.938 115.700 -0.304 0.000 2.546 221 S HA 0.898 5.366 4.470 -0.002 0.000 0.274 221 S C -1.995 172.511 174.600 -0.156 0.000 1.121 221 S CA -0.800 57.306 58.200 -0.157 0.000 0.887 221 S CB 2.172 65.337 63.200 -0.059 0.000 1.094 221 S HN 0.528 nan 8.310 nan 0.000 0.474 222 L N 2.064 123.286 121.223 -0.002 0.000 2.342 222 L HA 0.609 4.948 4.340 -0.002 0.000 0.271 222 L C -0.913 176.001 176.870 0.072 0.000 1.008 222 L CA -0.634 54.232 54.840 0.043 0.000 0.818 222 L CB 1.210 43.313 42.059 0.074 0.000 1.296 222 L HN 0.878 nan 8.230 nan 0.000 0.427 223 Y N 1.632 121.903 120.300 -0.047 0.000 2.331 223 Y HA 0.668 5.217 4.550 -0.003 0.000 0.334 223 Y C -0.797 175.088 175.900 -0.024 0.000 0.960 223 Y CA -0.973 57.109 58.100 -0.030 0.000 1.130 223 Y CB 1.662 40.099 38.460 -0.038 0.000 1.164 223 Y HN 0.296 nan 8.280 nan 0.000 0.458 224 V N 6.126 125.940 119.914 -0.166 0.000 2.368 224 V HA 0.208 4.326 4.120 -0.002 0.000 0.266 224 V C -0.440 175.654 176.094 -0.001 0.000 1.045 224 V CA -0.320 61.961 62.300 -0.031 0.000 0.899 224 V CB 0.836 32.647 31.823 -0.019 0.000 1.006 224 V HN 0.708 nan 8.190 nan 0.000 0.470 225 D N 3.362 123.878 120.400 0.193 0.000 2.269 225 D HA 0.853 5.492 4.640 -0.002 0.000 0.244 225 D C -0.319 176.069 176.300 0.146 0.000 0.992 225 D CA 0.040 54.195 54.000 0.260 0.000 0.894 225 D CB 2.155 43.116 40.800 0.269 0.000 1.248 225 D HN 0.821 nan 8.370 nan 0.000 0.468 226 A N 2.042 124.915 122.820 0.088 0.000 2.601 226 A HA 0.555 4.873 4.320 -0.002 0.000 0.291 226 A C -0.797 176.737 177.584 -0.084 0.000 1.075 226 A CA -0.808 51.219 52.037 -0.017 0.000 0.671 226 A CB 1.020 19.949 19.000 -0.118 0.000 1.277 226 A HN 0.529 nan 8.150 nan 0.000 0.417 227 R N 0.468 120.886 120.500 -0.138 0.000 2.640 227 R HA 0.102 4.440 4.340 -0.002 0.000 0.270 227 R C 1.105 177.302 176.300 -0.172 0.000 1.024 227 R CA 0.263 56.284 56.100 -0.132 0.000 1.085 227 R CB 0.264 30.483 30.300 -0.136 0.000 0.963 227 R HN 0.702 nan 8.270 nan 0.000 0.426 228 I N 2.416 122.943 120.570 -0.072 0.000 2.264 228 I HA -0.329 3.840 4.170 -0.002 0.000 0.248 228 I C 1.279 177.340 176.117 -0.093 0.000 1.111 228 I CA 1.808 63.109 61.300 0.002 0.000 1.382 228 I CB 0.150 38.204 38.000 0.090 0.000 1.060 228 I HN 0.639 nan 8.210 nan 0.000 0.418 229 E N 0.799 120.911 120.200 -0.145 0.000 2.072 229 E HA -0.220 4.128 4.350 -0.002 0.000 0.191 229 E C 1.805 178.179 176.600 -0.377 0.000 0.985 229 E CA 1.490 57.766 56.400 -0.207 0.000 0.801 229 E CB -0.250 29.366 29.700 -0.139 0.000 0.750 229 E HN 0.521 nan 8.360 nan 0.000 0.452 230 D N 0.585 120.698 120.400 -0.478 0.000 2.104 230 D HA -0.160 4.478 4.640 -0.002 0.000 0.194 230 D C 2.030 177.561 176.300 -1.281 0.000 0.994 230 D CA 0.980 54.465 54.000 -0.859 0.000 0.830 230 D CB -0.306 39.931 40.800 -0.939 0.000 0.959 230 D HN 0.208 nan 8.370 nan 0.000 0.452 231 I N 1.046 121.022 120.570 -0.990 0.000 2.208 231 I HA -0.255 3.913 4.170 -0.002 0.000 0.245 231 I C 2.530 178.211 176.117 -0.726 0.000 1.097 231 I CA 1.156 62.029 61.300 -0.711 0.000 1.363 231 I CB -0.311 37.572 38.000 -0.196 0.000 1.051 231 I HN 0.044 nan 8.210 nan 0.000 0.413 232 E N 0.784 120.372 120.200 -1.020 0.000 2.077 232 E HA -0.329 4.020 4.350 -0.002 0.000 0.193 232 E C 2.173 178.403 176.600 -0.616 0.000 0.989 232 E CA 1.523 57.082 56.400 -1.403 0.000 0.800 232 E CB 0.018 28.950 29.700 -1.280 0.000 0.746 232 E HN 0.348 nan 8.360 nan 0.000 0.452 233 Q N 0.172 119.702 119.800 -0.450 0.000 2.050 233 Q HA -0.165 4.173 4.340 -0.002 0.000 0.202 233 Q C 1.707 177.725 176.000 0.030 0.000 0.980 233 Q CA 2.120 57.808 55.803 -0.192 0.000 0.840 233 Q CB -0.571 28.073 28.738 -0.158 0.000 0.898 233 Q HN 0.407 nan 8.270 nan 0.000 0.424 234 W N -0.259 120.964 121.300 -0.129 0.000 2.342 234 W HA -0.169 4.489 4.660 -0.003 0.000 0.297 234 W C 2.250 178.762 176.519 -0.012 0.000 1.213 234 W CA 0.950 58.277 57.345 -0.030 0.000 1.251 234 W CB -1.569 27.880 29.460 -0.019 0.000 1.136 234 W HN 0.344 nan 8.180 nan 0.000 0.526 235 Y N 0.831 121.151 120.300 0.033 0.000 2.184 235 Y HA -0.185 4.363 4.550 -0.003 0.000 0.290 235 Y C 2.369 178.298 175.900 0.049 0.000 1.129 235 Y CA 2.092 60.213 58.100 0.035 0.000 1.144 235 Y CB -0.718 37.706 38.460 -0.059 0.000 0.995 235 Y HN -0.260 nan 8.280 nan 0.000 0.513 236 V N -0.354 119.516 119.914 -0.073 0.000 2.343 236 V HA -0.286 3.832 4.120 -0.002 0.000 0.247 236 V C 2.667 178.728 176.094 -0.056 0.000 1.051 236 V CA 2.105 64.332 62.300 -0.121 0.000 1.036 236 V CB -1.103 30.676 31.823 -0.074 0.000 0.654 236 V HN 0.562 nan 8.190 nan 0.000 0.451 237 S N -0.372 115.324 115.700 -0.007 0.000 2.368 237 S HA -0.224 4.245 4.470 -0.002 0.000 0.224 237 S C 2.206 176.796 174.600 -0.016 0.000 1.029 237 S CA 1.608 59.819 58.200 0.018 0.000 0.988 237 S CB -0.290 62.950 63.200 0.066 0.000 0.838 237 S HN 0.526 nan 8.310 nan 0.000 0.462 238 R N -0.786 119.691 120.500 -0.038 0.000 2.081 238 R HA -0.053 4.286 4.340 -0.002 0.000 0.235 238 R C 2.118 178.327 176.300 -0.151 0.000 1.131 238 R CA 1.752 57.794 56.100 -0.097 0.000 0.960 238 R CB -0.533 29.721 30.300 -0.078 0.000 0.856 238 R HN 0.576 nan 8.270 nan 0.000 0.436 239 F N 0.548 120.301 119.950 -0.329 0.000 2.134 239 F HA -0.224 4.301 4.527 -0.003 0.000 0.299 239 F C 1.681 177.389 175.800 -0.154 0.000 1.097 239 F CA 1.254 59.088 58.000 -0.277 0.000 1.264 239 F CB -0.094 38.680 39.000 -0.376 0.000 1.001 239 F HN -0.007 nan 8.300 nan 0.000 0.479 240 L N 0.400 121.699 121.223 0.127 0.000 2.017 240 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 240 L C 2.735 179.572 176.870 -0.055 0.000 1.073 240 L CA 1.864 56.752 54.840 0.080 0.000 0.745 240 L CB -1.423 40.682 42.059 0.076 0.000 0.894 240 L HN 0.201 nan 8.230 nan 0.000 0.432 241 A N -1.205 121.555 122.820 -0.101 0.000 1.978 241 A HA -0.266 4.053 4.320 -0.002 0.000 0.220 241 A C 2.295 179.726 177.584 -0.255 0.000 1.170 241 A CA 2.084 54.033 52.037 -0.147 0.000 0.636 241 A CB -0.594 18.323 19.000 -0.138 0.000 0.810 241 A HN 0.433 nan 8.150 nan 0.000 0.448 242 M N -1.216 118.121 119.600 -0.439 0.000 2.476 242 M HA -0.059 4.420 4.480 -0.002 0.000 0.262 242 M C 2.001 177.856 176.300 -0.741 0.000 1.079 242 M CA 0.676 55.513 55.300 -0.773 0.000 1.104 242 M CB -0.119 31.657 32.600 -1.373 0.000 1.409 242 M HN 0.370 nan 8.290 nan 0.000 0.467 243 R N -0.266 120.018 120.500 -0.361 0.000 2.170 243 R HA -0.134 4.204 4.340 -0.002 0.000 0.242 243 R C 1.793 178.056 176.300 -0.062 0.000 1.145 243 R CA 1.856 57.921 56.100 -0.058 0.000 0.984 243 R CB -0.744 29.573 30.300 0.029 0.000 0.869 243 R HN 0.466 nan 8.270 nan 0.000 0.455 244 T N -3.734 110.752 114.554 -0.112 0.000 3.054 244 T HA 0.097 4.445 4.350 -0.002 0.000 0.255 244 T C 1.411 176.056 174.700 -0.091 0.000 1.035 244 T CA 0.356 62.415 62.100 -0.068 0.000 0.941 244 T CB 0.449 69.288 68.868 -0.048 0.000 1.026 244 T HN 0.263 nan 8.240 nan 0.000 0.533 245 T N 0.496 114.950 114.554 -0.166 0.000 3.555 245 T HA 0.581 4.930 4.350 -0.002 0.000 0.201 245 T C 2.272 176.884 174.700 -0.147 0.000 0.850 245 T CA 0.444 62.451 62.100 -0.155 0.000 1.646 245 T CB -0.845 67.909 68.868 -0.190 0.000 1.774 245 T HN 0.177 nan 8.240 nan 0.000 0.447 246 A N 1.131 123.802 122.820 -0.249 0.000 1.873 246 A HA 0.149 4.467 4.320 -0.002 0.000 0.215 246 A C 2.071 179.680 177.584 0.043 0.000 1.186 246 A CA 1.428 53.380 52.037 -0.142 0.000 0.616 246 A CB -1.310 17.574 19.000 -0.193 0.000 0.823 246 A HN 0.541 nan 8.150 nan 0.000 0.442 247 F N 0.400 120.326 119.950 -0.041 0.000 2.408 247 F HA 0.035 4.560 4.527 -0.002 0.000 0.300 247 F C 2.578 178.437 175.800 0.098 0.000 1.090 247 F CA -0.022 57.975 58.000 -0.004 0.000 1.427 247 F CB -1.208 37.717 39.000 -0.125 0.000 1.070 247 F HN 0.264 nan 8.300 nan 0.000 0.549 248 A N -0.892 122.053 122.820 0.209 0.000 2.014 248 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 248 A C 1.110 178.842 177.584 0.247 0.000 1.163 248 A CA 0.579 52.748 52.037 0.220 0.000 0.652 248 A CB -0.652 18.401 19.000 0.087 0.000 0.808 248 A HN 0.175 nan 8.150 nan 0.000 0.449 249 D N -0.010 120.477 120.400 0.144 0.000 2.434 249 D HA 0.102 4.741 4.640 -0.002 0.000 0.252 249 D C -1.703 174.536 176.300 -0.102 0.000 1.185 249 D CA -1.601 52.415 54.000 0.027 0.000 0.886 249 D CB 1.095 41.903 40.800 0.013 0.000 1.148 249 D HN 0.048 nan 8.370 nan 0.000 0.483 250 P HA -0.087 nan 4.420 nan 0.000 0.222 250 P C 0.807 177.937 177.300 -0.284 0.000 1.147 250 P CA 0.760 63.476 63.100 -0.640 0.000 0.790 250 P CB 0.357 31.831 31.700 -0.378 0.000 0.780 251 E N -0.439 119.687 120.200 -0.125 0.000 2.358 251 E HA -0.014 4.335 4.350 -0.002 0.000 0.195 251 E C 0.833 177.420 176.600 -0.022 0.000 1.010 251 E CA 0.335 56.716 56.400 -0.032 0.000 0.856 251 E CB -0.257 29.432 29.700 -0.019 0.000 0.795 251 E HN 0.172 nan 8.360 nan 0.000 0.504 252 S N 0.503 116.202 115.700 -0.001 0.000 2.549 252 S HA -0.059 4.409 4.470 -0.002 0.000 0.283 252 S C 1.196 175.851 174.600 0.092 0.000 1.320 252 S CA -0.353 57.892 58.200 0.076 0.000 1.058 252 S CB 0.698 64.021 63.200 0.204 0.000 0.882 252 S HN 0.282 nan 8.310 nan 0.000 0.498 253 H N 3.639 122.691 119.070 -0.031 0.000 2.456 253 H HA -0.071 4.484 4.556 -0.002 0.000 0.296 253 H C 0.107 175.188 175.328 -0.412 0.000 1.079 253 H CA 1.557 57.472 56.048 -0.222 0.000 1.322 253 H CB 0.016 29.578 29.762 -0.332 0.000 1.388 253 H HN 0.754 nan 8.280 nan 0.000 0.538 254 F N -0.275 119.549 119.950 -0.209 0.000 2.647 254 F HA 0.112 4.638 4.527 -0.002 0.000 0.300 254 F C 2.056 177.497 175.800 -0.600 0.000 1.106 254 F CA -0.299 57.325 58.000 -0.627 0.000 1.313 254 F CB -0.303 38.250 39.000 -0.745 0.000 1.007 254 F HN 0.277 nan 8.300 nan 0.000 0.536 255 H N 0.549 119.525 119.070 -0.157 0.000 2.431 255 H HA -0.277 4.278 4.556 -0.003 0.000 0.297 255 H C 2.061 177.307 175.328 -0.135 0.000 1.115 255 H CA 2.486 58.490 56.048 -0.073 0.000 1.277 255 H CB -0.048 29.707 29.762 -0.012 0.000 1.372 255 H HN 0.586 nan 8.280 nan 0.000 0.516 256 H N -2.154 116.692 119.070 -0.373 0.000 2.457 256 H HA -0.163 4.392 4.556 -0.002 0.000 0.297 256 H C 1.509 176.587 175.328 -0.417 0.000 1.092 256 H CA 1.489 57.316 56.048 -0.368 0.000 1.309 256 H CB -0.682 28.893 29.762 -0.311 0.000 1.382 256 H HN 0.287 nan 8.280 nan 0.000 0.535 257 Y N 1.002 120.711 120.300 -0.984 0.000 2.509 257 Y HA 0.125 4.673 4.550 -0.003 0.000 0.293 257 Y C 2.720 178.322 175.900 -0.497 0.000 1.133 257 Y CA 0.138 57.553 58.100 -1.141 0.000 1.283 257 Y CB -0.697 36.938 38.460 -1.374 0.000 1.001 257 Y HN 0.511 nan 8.280 nan 0.000 0.555 258 A N -0.051 122.665 122.820 -0.173 0.000 2.024 258 A HA -0.035 4.283 4.320 -0.002 0.000 0.220 258 A C 2.223 179.820 177.584 0.022 0.000 1.164 258 A CA 1.687 53.700 52.037 -0.041 0.000 0.643 258 A CB -0.769 18.143 19.000 -0.146 0.000 0.806 258 A HN 0.309 nan 8.150 nan 0.000 0.451 259 A N -1.721 121.134 122.820 0.057 0.000 2.423 259 A HA 0.527 4.845 4.320 -0.002 0.000 0.246 259 A C -0.006 177.771 177.584 0.321 0.000 1.278 259 A CA -0.568 51.558 52.037 0.149 0.000 0.903 259 A CB -0.220 18.843 19.000 0.104 0.000 0.997 259 A HN 0.216 nan 8.150 nan 0.000 0.510 260 F N 1.939 121.933 119.950 0.074 0.000 2.518 260 F HA 0.242 4.768 4.527 -0.002 0.000 0.359 260 F C 1.505 177.347 175.800 0.071 0.000 1.118 260 F CA -0.743 57.314 58.000 0.096 0.000 1.287 260 F CB 0.641 39.730 39.000 0.149 0.000 1.132 260 F HN 0.253 nan 8.300 nan 0.000 0.587 261 S N 1.536 117.319 115.700 0.139 0.000 2.589 261 S HA 0.031 4.500 4.470 -0.002 0.000 0.265 261 S C 0.863 175.531 174.600 0.113 0.000 1.342 261 S CA -0.669 57.584 58.200 0.087 0.000 1.005 261 S CB 0.642 63.854 63.200 0.019 0.000 0.909 261 S HN 0.554 nan 8.310 nan 0.000 0.555 262 D N 1.368 121.816 120.400 0.081 0.000 2.149 262 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 262 D C 2.129 178.469 176.300 0.067 0.000 1.001 262 D CA 2.057 56.103 54.000 0.076 0.000 0.849 262 D CB -0.560 40.268 40.800 0.046 0.000 0.939 262 D HN 0.647 nan 8.370 nan 0.000 0.449 263 S N -0.429 115.293 115.700 0.036 0.000 2.395 263 S HA -0.132 4.337 4.470 -0.002 0.000 0.225 263 S C 1.847 176.448 174.600 0.003 0.000 1.027 263 S CA 0.811 59.018 58.200 0.012 0.000 0.965 263 S CB -0.145 63.052 63.200 -0.004 0.000 0.812 263 S HN 0.222 nan 8.310 nan 0.000 0.482 264 Q N 0.654 120.442 119.800 -0.021 0.000 2.135 264 Q HA -0.012 4.326 4.340 -0.002 0.000 0.204 264 Q C 2.548 178.620 176.000 0.119 0.000 0.981 264 Q CA 1.570 57.319 55.803 -0.091 0.000 0.856 264 Q CB -0.463 28.046 28.738 -0.382 0.000 0.902 264 Q HN 0.770 nan 8.270 nan 0.000 0.425 265 A N 0.206 123.180 122.820 0.257 0.000 1.873 265 A HA -0.111 4.207 4.320 -0.002 0.000 0.215 265 A C 2.319 179.920 177.584 0.028 0.000 1.186 265 A CA 1.119 53.368 52.037 0.353 0.000 0.616 265 A CB -0.658 18.583 19.000 0.401 0.000 0.823 265 A HN 0.206 nan 8.150 nan 0.000 0.442 266 V N -0.348 119.578 119.914 0.020 0.000 2.392 266 V HA -0.234 3.885 4.120 -0.002 0.000 0.249 266 V C 2.547 178.594 176.094 -0.079 0.000 1.059 266 V CA 2.019 64.290 62.300 -0.048 0.000 1.051 266 V CB -0.644 31.171 31.823 -0.014 0.000 0.658 266 V HN 0.370 nan 8.190 nan 0.000 0.455 267 V N -0.105 119.784 119.914 -0.041 0.000 2.323 267 V HA -0.184 3.934 4.120 -0.002 0.000 0.244 267 V C 2.664 178.729 176.094 -0.048 0.000 1.041 267 V CA 1.843 64.125 62.300 -0.030 0.000 1.025 267 V CB -0.891 30.924 31.823 -0.012 0.000 0.656 267 V HN 0.552 nan 8.190 nan 0.000 0.451 268 A N 0.040 122.828 122.820 -0.054 0.000 1.883 268 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 268 A C 2.404 179.761 177.584 -0.377 0.000 1.186 268 A CA 2.326 54.288 52.037 -0.125 0.000 0.624 268 A CB -0.850 18.127 19.000 -0.039 0.000 0.822 268 A HN 0.575 nan 8.150 nan 0.000 0.444 269 A N -0.515 121.880 122.820 -0.708 0.000 1.898 269 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 269 A C 2.230 179.808 177.584 -0.010 0.000 1.181 269 A CA 1.434 53.090 52.037 -0.635 0.000 0.620 269 A CB -0.476 18.003 19.000 -0.867 0.000 0.819 269 A HN 0.531 nan 8.150 nan 0.000 0.442 270 R N -0.866 119.617 120.500 -0.028 0.000 2.127 270 R HA -0.163 4.175 4.340 -0.002 0.000 0.238 270 R C 2.170 178.546 176.300 0.127 0.000 1.134 270 R CA 1.520 57.672 56.100 0.087 0.000 0.975 270 R CB -0.161 30.157 30.300 0.031 0.000 0.865 270 R HN 0.562 nan 8.270 nan 0.000 0.447 271 E N 0.988 121.223 120.200 0.058 0.000 2.072 271 E HA -0.081 4.268 4.350 -0.002 0.000 0.190 271 E C 1.746 178.392 176.600 0.078 0.000 0.982 271 E CA 1.074 57.510 56.400 0.061 0.000 0.803 271 E CB -0.088 29.638 29.700 0.044 0.000 0.755 271 E HN 0.242 nan 8.360 nan 0.000 0.453 272 I N 0.110 120.737 120.570 0.095 0.000 2.226 272 I HA -0.238 3.930 4.170 -0.002 0.000 0.245 272 I C 2.379 178.536 176.117 0.066 0.000 1.100 272 I CA 1.186 62.560 61.300 0.124 0.000 1.374 272 I CB -0.464 37.658 38.000 0.203 0.000 1.057 272 I HN 0.324 nan 8.210 nan 0.000 0.413 273 W N 2.596 123.823 121.300 -0.121 0.000 2.335 273 W HA -0.250 4.408 4.660 -0.003 0.000 0.311 273 W C 2.735 179.193 176.519 -0.102 0.000 1.213 273 W CA 1.734 58.941 57.345 -0.229 0.000 1.274 273 W CB -0.291 29.061 29.460 -0.180 0.000 1.148 273 W HN 0.109 nan 8.180 nan 0.000 0.498 274 R N 0.183 120.714 120.500 0.051 0.000 2.075 274 R HA -0.161 4.177 4.340 -0.002 0.000 0.232 274 R C 2.359 178.617 176.300 -0.070 0.000 1.126 274 R CA 2.608 58.699 56.100 -0.014 0.000 0.963 274 R CB -0.573 29.770 30.300 0.071 0.000 0.858 274 R HN 0.220 nan 8.270 nan 0.000 0.435 275 T N -2.769 111.770 114.554 -0.026 0.000 3.051 275 T HA 0.182 4.530 4.350 -0.002 0.000 0.255 275 T C 1.769 176.501 174.700 0.053 0.000 1.085 275 T CA 0.331 62.434 62.100 0.006 0.000 1.109 275 T CB 0.178 69.054 68.868 0.014 0.000 0.921 275 T HN 0.184 nan 8.240 nan 0.000 0.488 276 I N 0.564 121.151 120.570 0.029 0.000 3.632 276 I HA 0.243 4.411 4.170 -0.002 0.000 0.246 276 I C 2.088 178.145 176.117 -0.101 0.000 1.125 276 I CA -0.015 61.373 61.300 0.146 0.000 1.519 276 I CB 0.083 38.199 38.000 0.193 0.000 1.555 276 I HN 0.077 nan 8.210 nan 0.000 0.452 277 N N 0.860 119.343 118.700 -0.361 0.000 2.216 277 N HA -0.099 4.639 4.740 -0.002 0.000 0.183 277 N C 1.918 176.860 175.510 -0.947 0.000 1.017 277 N CA 0.696 53.369 53.050 -0.629 0.000 0.861 277 N CB 0.091 38.161 38.487 -0.694 0.000 0.986 277 N HN 0.176 nan 8.380 nan 0.000 0.428 278 R N 0.981 120.740 120.500 -1.235 0.000 2.062 278 R HA -0.037 4.301 4.340 -0.002 0.000 0.231 278 R C -0.840 175.168 176.300 -0.486 0.000 1.136 278 R CA 1.318 56.763 56.100 -1.092 0.000 0.948 278 R CB -0.788 28.905 30.300 -1.013 0.000 0.845 278 R HN 0.159 nan 8.270 nan 0.000 0.430 279 P HA -0.128 nan 4.420 nan 0.000 0.215 279 P C 0.498 177.703 177.300 -0.158 0.000 1.153 279 P CA 1.346 64.387 63.100 -0.099 0.000 0.853 279 P CB -0.189 31.568 31.700 0.094 0.000 0.788 280 N N -0.647 117.797 118.700 -0.426 0.000 2.166 280 N HA -0.146 4.592 4.740 -0.002 0.000 0.186 280 N C 1.553 176.838 175.510 -0.375 0.000 1.019 280 N CA 0.878 53.485 53.050 -0.738 0.000 0.856 280 N CB -1.016 36.715 38.487 -1.260 0.000 0.993 280 N HN -0.077 nan 8.380 nan 0.000 0.426 281 L N 0.139 121.161 121.223 -0.336 0.000 1.994 281 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 281 L C 2.071 178.878 176.870 -0.105 0.000 1.071 281 L CA 1.508 56.231 54.840 -0.196 0.000 0.745 281 L CB -0.917 41.011 42.059 -0.218 0.000 0.892 281 L HN 0.044 nan 8.230 nan 0.000 0.431 282 V N -0.434 119.412 119.914 -0.113 0.000 2.427 282 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 282 V C 2.443 178.517 176.094 -0.034 0.000 1.051 282 V CA 1.911 64.178 62.300 -0.055 0.000 1.048 282 V CB -0.531 31.261 31.823 -0.051 0.000 0.666 282 V HN 0.500 nan 8.190 nan 0.000 0.456 283 E N -0.177 120.001 120.200 -0.037 0.000 2.140 283 E HA -0.057 4.292 4.350 -0.002 0.000 0.191 283 E C 1.699 178.301 176.600 0.003 0.000 0.973 283 E CA 1.289 57.691 56.400 0.004 0.000 0.829 283 E CB 0.044 29.778 29.700 0.056 0.000 0.781 283 E HN 0.714 nan 8.360 nan 0.000 0.466 284 N N -0.711 117.972 118.700 -0.028 0.000 2.557 284 N HA 0.169 4.907 4.740 -0.002 0.000 0.217 284 N C 1.589 177.099 175.510 -0.000 0.000 1.062 284 N CA 0.021 53.064 53.050 -0.012 0.000 0.863 284 N CB 0.599 39.071 38.487 -0.025 0.000 1.390 284 N HN -0.062 nan 8.380 nan 0.000 0.445 285 I N 0.484 121.048 120.570 -0.010 0.000 2.296 285 I HA -0.079 4.090 4.170 -0.002 0.000 0.242 285 I C 1.651 177.866 176.117 0.162 0.000 1.087 285 I CA 0.555 61.894 61.300 0.064 0.000 1.393 285 I CB -0.049 37.964 38.000 0.021 0.000 1.093 285 I HN 0.096 nan 8.210 nan 0.000 0.421 286 L N 1.690 122.979 121.223 0.109 0.000 2.079 286 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 286 L C -0.403 176.457 176.870 -0.017 0.000 1.081 286 L CA 2.308 57.193 54.840 0.074 0.000 0.752 286 L CB -2.075 40.001 42.059 0.029 0.000 0.896 286 L HN 0.089 nan 8.230 nan 0.000 0.433 287 P HA -0.071 nan 4.420 nan 0.000 0.228 287 P C 1.333 178.623 177.300 -0.018 0.000 1.151 287 P CA 1.242 64.332 63.100 -0.018 0.000 0.770 287 P CB -0.200 31.498 31.700 -0.003 0.000 0.786 288 T N -4.313 110.249 114.554 0.012 0.000 3.100 288 T HA 0.053 4.401 4.350 -0.002 0.000 0.253 288 T C 1.802 176.474 174.700 -0.047 0.000 1.118 288 T CA -0.033 62.082 62.100 0.026 0.000 1.058 288 T CB -0.406 68.523 68.868 0.102 0.000 0.953 288 T HN 0.007 nan 8.240 nan 0.000 0.515 289 R N 1.783 122.132 120.500 -0.251 0.000 2.096 289 R HA -0.002 4.336 4.340 -0.002 0.000 0.235 289 R C -0.846 175.278 176.300 -0.293 0.000 1.127 289 R CA 1.186 56.921 56.100 -0.608 0.000 0.968 289 R CB -1.106 28.588 30.300 -1.010 0.000 0.861 289 R HN 0.352 nan 8.270 nan 0.000 0.440 290 P HA -0.118 nan 4.420 nan 0.000 0.221 290 P C 0.483 177.847 177.300 0.107 0.000 1.145 290 P CA 1.275 64.383 63.100 0.014 0.000 0.795 290 P CB -0.008 31.722 31.700 0.050 0.000 0.775 291 R N -1.079 119.441 120.500 0.032 0.000 2.254 291 R HA 0.272 4.611 4.340 -0.002 0.000 0.195 291 R C 0.834 177.155 176.300 0.035 0.000 0.957 291 R CA -0.100 56.025 56.100 0.042 0.000 1.024 291 R CB -0.068 30.247 30.300 0.026 0.000 0.952 291 R HN 0.098 nan 8.270 nan 0.000 0.484 292 A N 0.844 123.676 122.820 0.020 0.000 2.531 292 A HA 0.035 4.354 4.320 -0.002 0.000 0.236 292 A C 1.112 178.655 177.584 -0.069 0.000 1.062 292 A CA 0.126 52.157 52.037 -0.010 0.000 0.760 292 A CB 0.389 19.406 19.000 0.029 0.000 0.995 292 A HN 0.230 nan 8.150 nan 0.000 0.501 293 T N 1.237 115.650 114.554 -0.235 0.000 2.746 293 T HA -0.050 4.298 4.350 -0.002 0.000 0.267 293 T C 0.432 175.006 174.700 -0.211 0.000 1.039 293 T CA 1.588 63.478 62.100 -0.351 0.000 1.142 293 T CB -0.261 68.020 68.868 -0.977 0.000 0.866 293 T HN 0.481 nan 8.240 nan 0.000 0.444 294 L N 1.584 122.686 121.223 -0.202 0.000 2.441 294 L HA 0.532 4.871 4.340 -0.002 0.000 0.270 294 L C -1.168 175.670 176.870 -0.054 0.000 0.973 294 L CA -0.925 53.873 54.840 -0.069 0.000 0.842 294 L CB 1.914 43.985 42.059 0.020 0.000 1.239 294 L HN -0.132 nan 8.230 nan 0.000 0.406 295 V N 6.203 126.075 119.914 -0.070 0.000 2.432 295 V HA 0.359 4.477 4.120 -0.002 0.000 0.275 295 V C 0.161 176.205 176.094 -0.082 0.000 1.043 295 V CA -0.423 61.855 62.300 -0.037 0.000 0.925 295 V CB 1.304 33.067 31.823 -0.101 0.000 0.985 295 V HN 0.555 nan 8.190 nan 0.000 0.466 296 L N 6.998 128.197 121.223 -0.041 0.000 2.264 296 L HA 0.511 4.850 4.340 -0.002 0.000 0.287 296 L C 0.377 177.240 176.870 -0.011 0.000 1.039 296 L CA -0.431 54.352 54.840 -0.095 0.000 0.829 296 L CB 0.522 42.514 42.059 -0.112 0.000 1.211 296 L HN 0.607 nan 8.230 nan 0.000 0.427 297 R N 3.713 124.197 120.500 -0.027 0.000 2.221 297 R HA 0.434 4.773 4.340 -0.002 0.000 0.327 297 R C -0.762 175.568 176.300 0.050 0.000 1.033 297 R CA -0.671 55.442 56.100 0.021 0.000 0.887 297 R CB 1.069 31.367 30.300 -0.004 0.000 1.057 297 R HN 0.470 nan 8.270 nan 0.000 0.455 298 K N 2.207 122.673 120.400 0.110 0.000 2.138 298 K HA 0.220 4.539 4.320 -0.002 0.000 0.263 298 K C -0.396 176.309 176.600 0.174 0.000 0.965 298 K CA -0.787 55.604 56.287 0.174 0.000 0.868 298 K CB 1.316 34.004 32.500 0.314 0.000 1.083 298 K HN 0.428 nan 8.250 nan 0.000 0.443 299 D N 0.716 121.214 120.400 0.163 0.000 2.411 299 D HA 0.059 4.697 4.640 -0.002 0.000 0.251 299 D C 1.238 177.687 176.300 0.249 0.000 1.201 299 D CA -0.078 54.008 54.000 0.143 0.000 0.996 299 D CB 1.036 41.898 40.800 0.103 0.000 1.101 299 D HN 0.597 nan 8.370 nan 0.000 0.504 300 A N 0.972 123.893 122.820 0.168 0.000 2.054 300 A HA -0.236 4.082 4.320 -0.002 0.000 0.223 300 A C 1.233 179.044 177.584 0.379 0.000 1.169 300 A CA 2.156 54.328 52.037 0.224 0.000 0.655 300 A CB -0.460 18.595 19.000 0.093 0.000 0.812 300 A HN 0.613 nan 8.150 nan 0.000 0.462 301 D N -3.398 117.154 120.400 0.252 0.000 2.325 301 D HA 0.012 4.651 4.640 -0.002 0.000 0.225 301 D C 0.535 176.962 176.300 0.212 0.000 1.096 301 D CA 0.349 54.483 54.000 0.222 0.000 0.844 301 D CB -0.739 40.143 40.800 0.137 0.000 0.925 301 D HN 0.651 nan 8.370 nan 0.000 0.513 302 H N -1.616 117.465 119.070 0.020 0.000 3.636 302 H HA -0.173 4.381 4.556 -0.003 0.000 0.179 302 H C -0.036 175.260 175.328 -0.053 0.000 0.968 302 H CA 0.931 56.824 56.048 -0.258 0.000 1.220 302 H CB -1.799 27.655 29.762 -0.513 0.000 1.023 302 H HN 0.373 nan 8.280 nan 0.000 0.366 303 S N 1.128 116.902 115.700 0.124 0.000 2.523 303 S HA 0.444 4.913 4.470 -0.002 0.000 0.275 303 S C 0.461 175.117 174.600 0.094 0.000 1.281 303 S CA -0.695 57.562 58.200 0.095 0.000 1.050 303 S CB 0.564 63.812 63.200 0.080 0.000 0.937 303 S HN 0.290 nan 8.310 nan 0.000 0.492 304 I N 5.456 126.074 120.570 0.080 0.000 2.389 304 I HA 0.162 4.331 4.170 -0.002 0.000 0.295 304 I C 0.917 177.055 176.117 0.035 0.000 1.117 304 I CA -0.188 61.141 61.300 0.047 0.000 1.317 304 I CB 0.210 38.217 38.000 0.012 0.000 1.431 304 I HN 0.706 nan 8.210 nan 0.000 0.521 305 N N 6.258 124.979 118.700 0.036 0.000 2.184 305 N HA 0.225 4.964 4.740 -0.002 0.000 0.206 305 N C 0.053 175.581 175.510 0.032 0.000 1.151 305 N CA 0.093 53.167 53.050 0.041 0.000 0.878 305 N CB 0.759 39.277 38.487 0.052 0.000 1.014 305 N HN 0.527 nan 8.380 nan 0.000 0.512 306 R N 0.025 120.525 120.500 -0.001 0.000 2.668 306 R HA 0.564 4.903 4.340 -0.002 0.000 0.272 306 R C -1.452 174.806 176.300 -0.071 0.000 1.019 306 R CA -0.560 55.537 56.100 -0.004 0.000 0.894 306 R CB 1.955 32.258 30.300 0.005 0.000 1.228 306 R HN -0.126 nan 8.270 nan 0.000 0.460 307 L N 1.310 122.502 121.223 -0.053 0.000 2.422 307 L HA 0.585 4.924 4.340 -0.002 0.000 0.264 307 L C -0.657 176.223 176.870 0.016 0.000 0.984 307 L CA -0.576 54.178 54.840 -0.144 0.000 0.819 307 L CB 2.196 43.961 42.059 -0.491 0.000 1.330 307 L HN 0.393 nan 8.230 nan 0.000 0.410 308 R N 2.431 122.906 120.500 -0.041 0.000 2.451 308 R HA 0.637 4.975 4.340 -0.002 0.000 0.307 308 R C -1.769 174.571 176.300 0.067 0.000 0.965 308 R CA -0.769 55.327 56.100 -0.008 0.000 0.865 308 R CB 1.519 31.713 30.300 -0.177 0.000 1.174 308 R HN 0.583 nan 8.270 nan 0.000 0.455 309 L N 3.739 125.105 121.223 0.239 0.000 2.309 309 L HA 0.479 4.818 4.340 -0.002 0.000 0.282 309 L C -0.277 176.760 176.870 0.278 0.000 1.036 309 L CA -0.301 54.711 54.840 0.287 0.000 0.806 309 L CB 1.262 43.631 42.059 0.517 0.000 1.220 309 L HN 0.528 nan 8.230 nan 0.000 0.429 310 R N 3.978 124.608 120.500 0.217 0.000 2.288 310 R HA 0.132 4.471 4.340 -0.002 0.000 0.330 310 R C 0.677 177.041 176.300 0.107 0.000 1.069 310 R CA -0.023 56.172 56.100 0.158 0.000 0.941 310 R CB 0.498 30.840 30.300 0.070 0.000 0.998 310 R HN 0.693 nan 8.270 nan 0.000 0.452 311 K N 2.485 122.934 120.400 0.080 0.000 2.361 311 K HA 0.086 4.404 4.320 -0.002 0.000 0.196 311 K C 0.471 177.079 176.600 0.013 0.000 1.039 311 K CA 0.571 56.897 56.287 0.066 0.000 1.001 311 K CB 0.437 32.980 32.500 0.072 0.000 0.795 311 K HN 0.283 nan 8.250 nan 0.000 0.495 312 L N 0.000 121.198 121.223 -0.042 0.000 2.949 312 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 312 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 312 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502