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 3iqw_1_B DATA FIRST_RESID 13 DATA SEQUENCE SMEPTLQSIL DQRSLRWIFV GGKGGVGKTT TSCSLAIQLA KVRRSVLLLS DATA SEQUENCE TDPAHNLSDA FSQKFGKEAR LVEGFDNLYA MEIDPXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXI DEAMSFAEVL KQVNSLSYET IVFDTAPTGH DATA SEQUENCE TLRFLQFPTV LEXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXME DATA SEQUENCE KLDSLRVTIS EVNAQFKDER LTTFVCVCIP EFLSLYETER MIQELANYGI DATA SEQUENCE DTHCIVVNQL LFPKPGSDCE QCTARRRMQK KYLDQIEELY DEEFNVVKMP DATA SEQUENCE LLVEEVRGKE RLEKFSEMLI KPFVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.636 174.600 0.060 0.000 1.055 13 S CA 0.000 58.236 58.200 0.059 0.000 1.107 13 S CB 0.000 63.235 63.200 0.058 0.000 0.593 14 M N 2.428 122.076 119.600 0.080 0.000 2.326 14 M HA 0.421 4.904 4.480 0.005 0.000 0.306 14 M C -0.918 175.434 176.300 0.087 0.000 1.054 14 M CA -0.727 54.621 55.300 0.080 0.000 0.922 14 M CB 1.816 34.476 32.600 0.100 0.000 1.632 14 M HN 0.746 nan 8.290 nan 0.000 0.436 15 E N 4.931 125.175 120.200 0.072 0.000 2.820 15 E HA -0.058 4.295 4.350 0.005 0.000 0.251 15 E C -1.810 174.845 176.600 0.091 0.000 0.944 15 E CA -0.140 56.303 56.400 0.072 0.000 0.955 15 E CB 0.277 30.013 29.700 0.060 0.000 0.904 15 E HN 0.198 nan 8.360 nan 0.000 0.513 16 P HA -0.003 nan 4.420 nan 0.000 0.228 16 P C -0.802 176.551 177.300 0.087 0.000 1.748 16 P CA 0.110 63.270 63.100 0.100 0.000 0.909 16 P CB -0.164 31.596 31.700 0.099 0.000 1.882 17 T N -2.370 112.236 114.554 0.086 0.000 2.792 17 T HA 0.365 4.718 4.350 0.005 0.000 0.303 17 T C 0.171 174.918 174.700 0.079 0.000 1.310 17 T CA -0.789 61.353 62.100 0.069 0.000 1.007 17 T CB 0.859 69.761 68.868 0.057 0.000 1.335 17 T HN -0.069 nan 8.240 nan 0.000 0.504 18 L N 1.519 122.779 121.223 0.061 0.000 2.685 18 L HA 0.219 4.562 4.340 0.005 0.000 0.233 18 L C 2.405 179.318 176.870 0.071 0.000 1.173 18 L CA -0.131 54.750 54.840 0.067 0.000 0.961 18 L CB -0.236 41.849 42.059 0.045 0.000 1.217 18 L HN 0.744 nan 8.230 nan 0.000 0.478 19 Q N 1.403 121.244 119.800 0.067 0.000 2.133 19 Q HA -0.240 4.103 4.340 0.005 0.000 0.208 19 Q C 2.273 178.317 176.000 0.073 0.000 0.991 19 Q CA 2.594 58.434 55.803 0.060 0.000 0.867 19 Q CB -0.155 28.613 28.738 0.051 0.000 0.911 19 Q HN 0.594 nan 8.270 nan 0.000 0.417 20 S N -0.463 115.298 115.700 0.102 0.000 2.399 20 S HA -0.117 4.356 4.470 0.005 0.000 0.231 20 S C 1.852 176.533 174.600 0.136 0.000 1.022 20 S CA 1.117 59.390 58.200 0.121 0.000 0.983 20 S CB -0.416 62.889 63.200 0.175 0.000 0.803 20 S HN 0.355 nan 8.310 nan 0.000 0.480 21 I N 1.513 122.164 120.570 0.134 0.000 2.226 21 I HA -0.067 4.106 4.170 0.005 0.000 0.245 21 I C 2.258 178.420 176.117 0.074 0.000 1.100 21 I CA 0.857 62.219 61.300 0.103 0.000 1.374 21 I CB -1.437 36.602 38.000 0.064 0.000 1.057 21 I HN 0.269 nan 8.210 nan 0.000 0.413 22 L N 0.783 122.043 121.223 0.061 0.000 2.042 22 L HA -0.231 4.112 4.340 0.005 0.000 0.210 22 L C 2.106 179.003 176.870 0.046 0.000 1.076 22 L CA 1.821 56.690 54.840 0.048 0.000 0.749 22 L CB -1.235 40.850 42.059 0.044 0.000 0.893 22 L HN 0.232 nan 8.230 nan 0.000 0.432 23 D N -1.237 119.193 120.400 0.050 0.000 2.234 23 D HA -0.111 4.532 4.640 0.005 0.000 0.205 23 D C 1.367 177.691 176.300 0.039 0.000 0.962 23 D CA 0.434 54.459 54.000 0.041 0.000 0.855 23 D CB 0.017 40.840 40.800 0.038 0.000 0.951 23 D HN 0.373 nan 8.370 nan 0.000 0.500 24 Q N 1.162 120.994 119.800 0.053 0.000 2.678 24 Q HA 0.136 4.479 4.340 0.005 0.000 0.222 24 Q C 0.667 176.692 176.000 0.043 0.000 1.281 24 Q CA -0.207 55.627 55.803 0.051 0.000 0.994 24 Q CB 0.226 29.012 28.738 0.080 0.000 1.452 24 Q HN -0.017 nan 8.270 nan 0.000 0.570 25 R N 0.434 120.951 120.500 0.028 0.000 2.237 25 R HA -0.048 4.295 4.340 0.005 0.000 0.219 25 R C 1.620 177.927 176.300 0.012 0.000 1.080 25 R CA 1.188 57.300 56.100 0.021 0.000 0.995 25 R CB 0.334 30.644 30.300 0.016 0.000 0.875 25 R HN 0.491 nan 8.270 nan 0.000 0.462 26 S N 0.908 116.613 115.700 0.009 0.000 2.447 26 S HA -0.017 4.456 4.470 0.005 0.000 0.233 26 S C 0.788 175.380 174.600 -0.014 0.000 1.006 26 S CA 0.383 58.578 58.200 -0.009 0.000 0.957 26 S CB -0.109 63.085 63.200 -0.010 0.000 0.773 26 S HN 0.223 nan 8.310 nan 0.000 0.507 27 L N 1.967 123.199 121.223 0.015 0.000 2.601 27 L HA 0.051 4.394 4.340 0.005 0.000 0.277 27 L C 1.537 178.414 176.870 0.012 0.000 1.219 27 L CA 0.019 54.875 54.840 0.027 0.000 0.915 27 L CB 0.252 42.349 42.059 0.063 0.000 1.160 27 L HN 0.109 nan 8.230 nan 0.000 0.494 28 R N 2.540 123.030 120.500 -0.017 0.000 2.310 28 R HA 0.152 4.495 4.340 0.005 0.000 0.199 28 R C -0.851 175.588 176.300 0.232 0.000 0.891 28 R CA 0.278 56.368 56.100 -0.017 0.000 1.060 28 R CB 0.640 30.791 30.300 -0.248 0.000 1.188 28 R HN 0.482 nan 8.270 nan 0.000 0.607 29 W N 1.225 122.532 121.300 0.012 0.000 2.499 29 W HA 0.481 5.145 4.660 0.006 0.000 0.320 29 W C -1.161 175.322 176.519 -0.060 0.000 1.010 29 W CA -1.386 55.971 57.345 0.019 0.000 1.267 29 W CB 0.593 29.991 29.460 -0.105 0.000 1.316 29 W HN -0.117 nan 8.180 nan 0.000 0.431 30 I N 4.509 125.147 120.570 0.114 0.000 2.354 30 I HA 0.260 4.433 4.170 0.005 0.000 0.286 30 I C -0.524 175.503 176.117 -0.150 0.000 1.007 30 I CA -0.759 60.547 61.300 0.009 0.000 1.167 30 I CB 0.499 38.507 38.000 0.014 0.000 1.320 30 I HN 0.005 nan 8.210 nan 0.000 0.458 31 F N 5.574 125.387 119.950 -0.228 0.000 2.396 31 F HA 0.400 4.930 4.527 0.005 0.000 0.343 31 F C 0.315 175.884 175.800 -0.384 0.000 1.104 31 F CA -0.531 57.173 58.000 -0.494 0.000 1.161 31 F CB 1.366 39.526 39.000 -1.399 0.000 1.146 31 F HN 0.037 nan 8.300 nan 0.000 0.522 32 V N 2.684 122.604 119.914 0.009 0.000 2.384 32 V HA 0.820 4.943 4.120 0.005 0.000 0.287 32 V C 0.205 176.359 176.094 0.100 0.000 1.020 32 V CA -0.558 61.770 62.300 0.046 0.000 0.850 32 V CB 1.089 32.939 31.823 0.044 0.000 0.987 32 V HN 0.925 nan 8.190 nan 0.000 0.436 33 G N 2.043 110.928 108.800 0.142 0.000 2.733 33 G HA2 0.923 4.885 3.960 0.005 0.000 0.288 33 G HA3 0.923 4.885 3.960 0.005 0.000 0.288 33 G C -0.412 174.553 174.900 0.109 0.000 1.373 33 G CA -0.432 44.767 45.100 0.165 0.000 0.895 33 G HN 1.331 nan 8.290 nan 0.000 0.479 34 G N -0.846 108.002 108.800 0.080 0.000 2.345 34 G HA2 0.316 4.279 3.960 0.005 0.000 0.310 34 G HA3 0.316 4.279 3.960 0.005 0.000 0.310 34 G C -0.705 174.208 174.900 0.021 0.000 1.476 34 G CA -0.968 44.154 45.100 0.038 0.000 0.978 34 G HN 0.577 nan 8.290 nan 0.000 0.656 35 K N -0.416 119.983 120.400 -0.001 0.000 2.402 35 K HA 0.324 4.647 4.320 0.005 0.000 0.265 35 K C 1.278 177.875 176.600 -0.004 0.000 0.978 35 K CA 0.615 56.895 56.287 -0.011 0.000 0.913 35 K CB 0.229 32.711 32.500 -0.030 0.000 0.954 35 K HN 0.891 nan 8.250 nan 0.000 0.511 36 G N -0.383 108.412 108.800 -0.008 0.000 2.313 36 G HA2 0.306 4.269 3.960 0.005 0.000 0.250 36 G HA3 0.306 4.269 3.960 0.005 0.000 0.250 36 G C 0.867 175.762 174.900 -0.009 0.000 1.281 36 G CA 0.373 45.468 45.100 -0.007 0.000 0.917 36 G HN 0.759 nan 8.290 nan 0.000 0.501 37 G N 0.370 109.165 108.800 -0.008 0.000 2.232 37 G HA2 -0.248 3.715 3.960 0.005 0.000 0.226 37 G HA3 -0.248 3.715 3.960 0.005 0.000 0.226 37 G C 1.454 176.349 174.900 -0.008 0.000 0.996 37 G CA 0.750 45.843 45.100 -0.011 0.000 0.626 37 G HN 1.944 nan 8.290 nan 0.000 0.509 38 V N -1.081 118.832 119.914 -0.002 0.000 2.913 38 V HA 0.457 4.579 4.120 0.005 0.000 0.260 38 V C 1.773 177.876 176.094 0.015 0.000 1.098 38 V CA 1.898 64.201 62.300 0.005 0.000 1.121 38 V CB -0.447 31.379 31.823 0.006 0.000 0.714 38 V HN 2.395 nan 8.190 nan 0.000 0.487 39 G N -0.044 108.761 108.800 0.009 0.000 2.337 39 G HA2 -0.157 3.805 3.960 0.005 0.000 0.134 39 G HA3 -0.157 3.805 3.960 0.005 0.000 0.134 39 G C 0.313 175.230 174.900 0.027 0.000 1.052 39 G CA 0.208 45.313 45.100 0.008 0.000 0.737 39 G HN 0.447 nan 8.290 nan 0.000 0.485 40 K N -0.552 119.862 120.400 0.023 0.000 1.985 40 K HA -0.060 4.263 4.320 0.005 0.000 0.210 40 K C 2.676 179.293 176.600 0.029 0.000 1.047 40 K CA 1.964 58.271 56.287 0.035 0.000 0.932 40 K CB -0.226 32.296 32.500 0.036 0.000 0.716 40 K HN 0.316 nan 8.250 nan 0.000 0.439 41 T N 0.696 115.258 114.554 0.014 0.000 2.622 41 T HA -0.159 4.194 4.350 0.005 0.000 0.266 41 T C 1.912 176.606 174.700 -0.010 0.000 1.047 41 T CA 2.000 64.104 62.100 0.006 0.000 1.159 41 T CB -0.494 68.374 68.868 -0.000 0.000 0.863 41 T HN 0.285 nan 8.240 nan 0.000 0.422 42 T N 1.842 116.375 114.554 -0.035 0.000 2.680 42 T HA -0.183 4.170 4.350 0.005 0.000 0.268 42 T C 2.147 176.871 174.700 0.041 0.000 1.033 42 T CA 1.986 64.048 62.100 -0.063 0.000 1.152 42 T CB -0.744 68.046 68.868 -0.130 0.000 0.859 42 T HN 0.485 nan 8.240 nan 0.000 0.452 43 T N 1.627 116.228 114.554 0.080 0.000 2.732 43 T HA -0.060 4.293 4.350 0.005 0.000 0.261 43 T C 2.460 177.199 174.700 0.065 0.000 1.040 43 T CA 1.320 63.488 62.100 0.113 0.000 1.145 43 T CB -0.524 68.403 68.868 0.098 0.000 0.866 43 T HN 0.361 nan 8.240 nan 0.000 0.427 44 S N 1.311 117.033 115.700 0.037 0.000 2.378 44 S HA -0.221 4.252 4.470 0.005 0.000 0.229 44 S C 2.480 177.087 174.600 0.011 0.000 1.052 44 S CA 1.463 59.669 58.200 0.011 0.000 1.084 44 S CB -1.123 62.077 63.200 0.001 0.000 0.950 44 S HN 0.579 nan 8.310 nan 0.000 0.440 45 C N 1.330 120.643 119.300 0.021 0.000 2.393 45 C HA -0.093 4.370 4.460 0.005 0.000 0.276 45 C C 3.162 178.185 174.990 0.055 0.000 1.215 45 C CA 1.124 60.167 59.018 0.042 0.000 1.743 45 C CB -1.601 26.093 27.740 -0.077 0.000 2.044 45 C HN 0.592 nan 8.230 nan 0.000 0.464 46 S N 0.609 116.351 115.700 0.070 0.000 2.359 46 S HA -0.211 4.262 4.470 0.005 0.000 0.222 46 S C 1.734 176.375 174.600 0.068 0.000 1.038 46 S CA 1.727 59.993 58.200 0.109 0.000 1.051 46 S CB -0.647 62.661 63.200 0.179 0.000 0.944 46 S HN 0.508 nan 8.310 nan 0.000 0.433 47 L N 1.869 123.120 121.223 0.047 0.000 2.043 47 L HA -0.101 4.242 4.340 0.005 0.000 0.212 47 L C 2.337 179.209 176.870 0.004 0.000 1.075 47 L CA 2.133 56.987 54.840 0.023 0.000 0.752 47 L CB -1.245 40.822 42.059 0.014 0.000 0.891 47 L HN 0.271 nan 8.230 nan 0.000 0.432 48 A N -0.597 122.211 122.820 -0.020 0.000 1.930 48 A HA -0.148 4.174 4.320 0.005 0.000 0.217 48 A C 2.284 179.830 177.584 -0.065 0.000 1.175 48 A CA 1.798 53.795 52.037 -0.065 0.000 0.627 48 A CB -0.775 18.155 19.000 -0.118 0.000 0.815 48 A HN 0.514 nan 8.150 nan 0.000 0.443 49 I N -0.945 119.607 120.570 -0.030 0.000 2.208 49 I HA -0.299 3.874 4.170 0.005 0.000 0.245 49 I C 2.782 178.943 176.117 0.073 0.000 1.097 49 I CA 1.734 63.045 61.300 0.018 0.000 1.363 49 I CB -0.265 37.818 38.000 0.139 0.000 1.051 49 I HN 0.332 nan 8.210 nan 0.000 0.413 50 Q N 0.799 120.634 119.800 0.058 0.000 2.079 50 Q HA -0.107 4.236 4.340 0.005 0.000 0.200 50 Q C 2.171 178.196 176.000 0.043 0.000 0.974 50 Q CA 1.586 57.423 55.803 0.057 0.000 0.840 50 Q CB -0.237 28.529 28.738 0.045 0.000 0.898 50 Q HN 0.457 nan 8.270 nan 0.000 0.430 51 L N -0.608 120.629 121.223 0.023 0.000 2.027 51 L HA -0.128 4.215 4.340 0.005 0.000 0.206 51 L C 2.164 179.047 176.870 0.021 0.000 1.074 51 L CA 1.018 55.869 54.840 0.018 0.000 0.745 51 L CB -0.625 41.434 42.059 0.000 0.000 0.898 51 L HN 0.237 nan 8.230 nan 0.000 0.433 52 A N -0.432 122.392 122.820 0.007 0.000 2.139 52 A HA -0.267 4.056 4.320 0.005 0.000 0.221 52 A C 2.292 179.911 177.584 0.058 0.000 1.159 52 A CA 1.775 53.822 52.037 0.016 0.000 0.662 52 A CB -0.463 18.518 19.000 -0.031 0.000 0.796 52 A HN 0.350 nan 8.150 nan 0.000 0.463 53 K N -0.479 119.960 120.400 0.065 0.000 2.305 53 K HA 0.043 4.366 4.320 0.005 0.000 0.199 53 K C 0.607 177.237 176.600 0.050 0.000 1.047 53 K CA 1.236 57.565 56.287 0.070 0.000 0.976 53 K CB 0.148 32.693 32.500 0.075 0.000 0.765 53 K HN 0.489 nan 8.250 nan 0.000 0.474 54 V N -1.388 118.551 119.914 0.043 0.000 2.967 54 V HA 0.477 4.600 4.120 0.005 0.000 0.364 54 V C -0.749 175.365 176.094 0.034 0.000 1.373 54 V CA -0.941 61.381 62.300 0.036 0.000 1.193 54 V CB 0.023 31.866 31.823 0.033 0.000 1.236 54 V HN -0.010 nan 8.190 nan 0.000 0.582 55 R N 0.078 120.600 120.500 0.037 0.000 2.817 55 R HA 0.546 4.888 4.340 0.005 0.000 0.268 55 R C 0.683 177.011 176.300 0.046 0.000 1.027 55 R CA -0.546 55.577 56.100 0.038 0.000 0.928 55 R CB 2.007 32.330 30.300 0.038 0.000 1.228 55 R HN 0.212 nan 8.270 nan 0.000 0.469 56 R N 0.586 121.115 120.500 0.048 0.000 2.092 56 R HA -0.046 4.297 4.340 0.005 0.000 0.231 56 R C -0.045 176.310 176.300 0.092 0.000 1.119 56 R CA 1.720 57.854 56.100 0.056 0.000 0.970 56 R CB 0.220 30.545 30.300 0.042 0.000 0.864 56 R HN 0.670 nan 8.270 nan 0.000 0.440 57 S N -1.980 113.789 115.700 0.115 0.000 2.597 57 S HA 0.471 4.944 4.470 0.005 0.000 0.274 57 S C -1.223 173.477 174.600 0.167 0.000 1.132 57 S CA -1.114 57.204 58.200 0.197 0.000 0.835 57 S CB 2.188 65.585 63.200 0.328 0.000 1.092 57 S HN -0.100 nan 8.310 nan 0.000 0.457 58 V N 1.760 121.755 119.914 0.135 0.000 2.808 58 V HA 0.693 4.816 4.120 0.005 0.000 0.308 58 V C -1.248 174.751 176.094 -0.159 0.000 1.099 58 V CA -0.649 61.643 62.300 -0.013 0.000 0.920 58 V CB 1.679 33.461 31.823 -0.069 0.000 1.014 58 V HN 1.015 nan 8.190 nan 0.000 0.425 59 L N 5.071 126.090 121.223 -0.339 0.000 2.322 59 L HA 0.760 5.102 4.340 0.005 0.000 0.281 59 L C -1.043 175.541 176.870 -0.477 0.000 1.014 59 L CA -0.373 54.114 54.840 -0.589 0.000 0.815 59 L CB 1.517 43.043 42.059 -0.889 0.000 1.247 59 L HN 0.640 nan 8.230 nan 0.000 0.421 60 L N 6.161 127.107 121.223 -0.463 0.000 2.294 60 L HA 0.543 4.886 4.340 0.005 0.000 0.283 60 L C -1.402 175.218 176.870 -0.417 0.000 1.015 60 L CA -0.044 54.557 54.840 -0.398 0.000 0.831 60 L CB 1.108 42.975 42.059 -0.321 0.000 1.217 60 L HN 0.694 nan 8.230 nan 0.000 0.420 61 L N 4.436 125.398 121.223 -0.434 0.000 2.319 61 L HA 0.594 4.937 4.340 0.005 0.000 0.281 61 L C -0.617 176.127 176.870 -0.209 0.000 1.005 61 L CA -0.171 54.443 54.840 -0.376 0.000 0.828 61 L CB 1.722 43.464 42.059 -0.528 0.000 1.227 61 L HN 0.707 nan 8.230 nan 0.000 0.415 62 S N 2.258 117.879 115.700 -0.132 0.000 2.454 62 S HA 0.420 4.893 4.470 0.005 0.000 0.306 62 S C 0.441 175.112 174.600 0.119 0.000 1.100 62 S CA -0.394 57.820 58.200 0.023 0.000 1.087 62 S CB 1.719 64.988 63.200 0.115 0.000 1.019 62 S HN 0.722 nan 8.310 nan 0.000 0.480 63 T N 2.557 117.202 114.554 0.151 0.000 3.001 63 T HA 0.133 4.486 4.350 0.005 0.000 0.251 63 T C 0.057 174.782 174.700 0.041 0.000 1.040 63 T CA -0.055 62.126 62.100 0.136 0.000 0.985 63 T CB -0.308 68.525 68.868 -0.057 0.000 1.011 63 T HN 0.844 nan 8.240 nan 0.000 0.509 64 D N 2.714 123.091 120.400 -0.039 0.000 2.658 64 D HA -0.042 4.601 4.640 0.005 0.000 0.230 64 D C -1.593 174.325 176.300 -0.637 0.000 1.118 64 D CA -1.236 52.600 54.000 -0.274 0.000 0.848 64 D CB 0.953 41.629 40.800 -0.206 0.000 1.160 64 D HN 0.014 nan 8.370 nan 0.000 0.497 65 P HA -0.151 nan 4.420 nan 0.000 0.218 65 P C -0.146 176.896 177.300 -0.429 0.000 1.154 65 P CA 1.966 64.860 63.100 -0.344 0.000 0.872 65 P CB -0.006 31.563 31.700 -0.220 0.000 0.790 66 A N -0.827 121.752 122.820 -0.401 0.000 2.264 66 A HA 0.429 4.752 4.320 0.005 0.000 0.304 66 A C -0.217 177.056 177.584 -0.517 0.000 1.100 66 A CA -0.220 51.631 52.037 -0.310 0.000 0.839 66 A CB 0.272 19.182 19.000 -0.150 0.000 1.121 66 A HN 0.137 nan 8.150 nan 0.000 0.496 67 H N 0.450 119.519 119.070 -0.000 0.000 2.667 67 H HA 0.268 4.827 4.556 0.005 0.000 0.353 67 H C -0.516 174.828 175.328 0.027 0.000 1.072 67 H CA -0.482 55.576 56.048 0.017 0.000 1.214 67 H CB 1.750 31.536 29.762 0.040 0.000 1.600 67 H HN 0.857 nan 8.280 nan 0.000 0.527 68 N N 1.534 120.320 118.700 0.144 0.000 2.280 68 N HA -0.040 4.703 4.740 0.005 0.000 0.192 68 N C 1.383 176.969 175.510 0.127 0.000 1.109 68 N CA -0.151 52.952 53.050 0.089 0.000 0.855 68 N CB 0.682 39.190 38.487 0.035 0.000 0.974 68 N HN 0.244 nan 8.380 nan 0.000 0.482 69 L N 0.857 122.206 121.223 0.209 0.000 2.017 69 L HA -0.077 4.266 4.340 0.005 0.000 0.208 69 L C 2.084 179.201 176.870 0.411 0.000 1.073 69 L CA 1.777 56.803 54.840 0.309 0.000 0.745 69 L CB -0.823 41.420 42.059 0.307 0.000 0.894 69 L HN 0.075 nan 8.230 nan 0.000 0.432 70 S N -0.610 115.251 115.700 0.268 0.000 2.368 70 S HA -0.148 4.325 4.470 0.005 0.000 0.224 70 S C 1.551 176.155 174.600 0.007 0.000 1.029 70 S CA 1.131 59.319 58.200 -0.021 0.000 0.988 70 S CB -0.357 62.771 63.200 -0.119 0.000 0.838 70 S HN 0.464 nan 8.310 nan 0.000 0.462 71 D N 2.024 122.446 120.400 0.037 0.000 2.178 71 D HA -0.014 4.629 4.640 0.005 0.000 0.201 71 D C 2.092 178.387 176.300 -0.009 0.000 0.980 71 D CA 1.155 55.157 54.000 0.004 0.000 0.842 71 D CB -0.369 40.431 40.800 0.001 0.000 0.948 71 D HN 0.424 nan 8.370 nan 0.000 0.472 72 A N -0.245 122.578 122.820 0.005 0.000 1.969 72 A HA -0.112 4.211 4.320 0.005 0.000 0.218 72 A C 1.516 178.979 177.584 -0.201 0.000 1.169 72 A CA 0.957 52.920 52.037 -0.123 0.000 0.635 72 A CB -0.403 18.499 19.000 -0.164 0.000 0.810 72 A HN 0.169 nan 8.150 nan 0.000 0.445 73 F N -0.426 119.539 119.950 0.025 0.000 2.688 73 F HA 0.223 4.753 4.527 0.004 0.000 0.310 73 F C 0.929 176.704 175.800 -0.041 0.000 1.098 73 F CA 0.138 58.159 58.000 0.034 0.000 1.228 73 F CB 0.218 39.294 39.000 0.128 0.000 1.042 73 F HN 0.042 nan 8.300 nan 0.000 0.557 74 S N 1.707 117.450 115.700 0.072 0.000 3.447 74 S HA -0.285 4.188 4.470 0.005 0.000 0.371 74 S C -0.057 174.501 174.600 -0.070 0.000 0.951 74 S CA 0.786 58.980 58.200 -0.009 0.000 1.269 74 S CB -1.361 61.841 63.200 0.005 0.000 0.919 74 S HN 0.696 nan 8.310 nan 0.000 0.516 75 Q N 0.013 119.680 119.800 -0.221 0.000 2.320 75 Q HA 0.476 4.819 4.340 0.005 0.000 0.272 75 Q C -0.913 174.658 176.000 -0.714 0.000 1.023 75 Q CA -1.024 54.533 55.803 -0.411 0.000 0.855 75 Q CB 1.223 29.701 28.738 -0.432 0.000 1.367 75 Q HN 0.211 nan 8.270 nan 0.000 0.406 76 K N 3.026 123.152 120.400 -0.457 0.000 2.383 76 K HA 0.300 4.623 4.320 0.005 0.000 0.286 76 K C -1.535 174.833 176.600 -0.386 0.000 1.051 76 K CA 0.349 56.436 56.287 -0.334 0.000 0.974 76 K CB 0.240 32.655 32.500 -0.143 0.000 0.968 76 K HN 0.270 nan 8.250 nan 0.000 0.475 77 F N 1.835 121.770 119.950 -0.025 0.000 2.572 77 F HA 0.788 5.318 4.527 0.004 0.000 0.342 77 F C 1.081 176.837 175.800 -0.073 0.000 1.064 77 F CA -0.549 57.416 58.000 -0.058 0.000 1.008 77 F CB 1.941 40.891 39.000 -0.084 0.000 1.303 77 F HN 0.665 nan 8.300 nan 0.000 0.492 78 G N -0.008 108.878 108.800 0.143 0.000 2.682 78 G HA2 0.403 4.366 3.960 0.005 0.000 0.303 78 G HA3 0.403 4.366 3.960 0.005 0.000 0.303 78 G C -0.721 174.157 174.900 -0.035 0.000 1.341 78 G CA -0.772 44.343 45.100 0.026 0.000 0.784 78 G HN 0.522 nan 8.290 nan 0.000 0.497 79 K N -0.451 119.930 120.400 -0.031 0.000 2.555 79 K HA 0.195 4.518 4.320 0.005 0.000 0.193 79 K C 0.471 177.051 176.600 -0.033 0.000 1.032 79 K CA 0.805 57.066 56.287 -0.042 0.000 1.004 79 K CB 0.419 32.909 32.500 -0.017 0.000 0.804 79 K HN 0.293 nan 8.250 nan 0.000 0.496 80 E N 1.036 121.225 120.200 -0.018 0.000 2.113 80 E HA 0.455 4.808 4.350 0.005 0.000 0.273 80 E C -0.938 175.653 176.600 -0.015 0.000 0.924 80 E CA -0.559 55.837 56.400 -0.007 0.000 0.764 80 E CB 1.149 30.857 29.700 0.014 0.000 1.104 80 E HN 0.362 nan 8.360 nan 0.000 0.406 81 A N 5.026 127.825 122.820 -0.034 0.000 2.520 81 A HA 0.417 4.740 4.320 0.005 0.000 0.235 81 A C -0.065 177.539 177.584 0.034 0.000 1.065 81 A CA 0.147 52.146 52.037 -0.063 0.000 0.764 81 A CB 0.204 19.148 19.000 -0.092 0.000 1.002 81 A HN 0.777 nan 8.150 nan 0.000 0.502 82 R N 0.720 121.257 120.500 0.062 0.000 2.752 82 R HA 0.638 4.980 4.340 0.005 0.000 0.271 82 R C -1.787 174.613 176.300 0.167 0.000 1.026 82 R CA -1.038 55.175 56.100 0.188 0.000 0.901 82 R CB 0.641 31.032 30.300 0.152 0.000 1.243 82 R HN 0.445 nan 8.270 nan 0.000 0.463 83 L N 1.592 122.867 121.223 0.087 0.000 2.367 83 L HA 0.191 4.534 4.340 0.005 0.000 0.275 83 L C -0.446 176.339 176.870 -0.141 0.000 1.129 83 L CA -0.132 54.554 54.840 -0.257 0.000 0.839 83 L CB 1.469 43.406 42.059 -0.202 0.000 1.133 83 L HN 0.444 nan 8.230 nan 0.000 0.453 84 V N 5.201 124.956 119.914 -0.265 0.000 2.479 84 V HA 0.070 4.193 4.120 0.005 0.000 0.281 84 V C 0.661 176.785 176.094 0.050 0.000 1.031 84 V CA -0.750 61.447 62.300 -0.173 0.000 1.038 84 V CB 0.378 31.855 31.823 -0.577 0.000 0.981 84 V HN 0.628 nan 8.190 nan 0.000 0.478 85 E N 3.449 123.691 120.200 0.070 0.000 2.558 85 E HA 0.142 4.494 4.350 0.005 0.000 0.255 85 E C 1.226 177.891 176.600 0.109 0.000 0.968 85 E CA 1.306 57.750 56.400 0.072 0.000 0.939 85 E CB 0.705 30.432 29.700 0.045 0.000 0.921 85 E HN 1.078 nan 8.360 nan 0.000 0.477 86 G N 3.215 112.007 108.800 -0.013 0.000 2.179 86 G HA2 -0.246 3.717 3.960 0.005 0.000 0.220 86 G HA3 -0.246 3.717 3.960 0.005 0.000 0.220 86 G C -0.087 174.487 174.900 -0.544 0.000 0.990 86 G CA -0.153 44.800 45.100 -0.244 0.000 0.646 86 G HN 0.393 nan 8.290 nan 0.000 0.517 87 F N 0.244 120.135 119.950 -0.098 0.000 2.603 87 F HA 0.579 5.110 4.527 0.005 0.000 0.317 87 F C 0.470 176.178 175.800 -0.154 0.000 1.066 87 F CA -0.419 57.510 58.000 -0.119 0.000 0.941 87 F CB 1.823 40.725 39.000 -0.164 0.000 1.291 87 F HN 0.032 nan 8.300 nan 0.000 0.472 88 D N -2.411 118.012 120.400 0.039 0.000 2.513 88 D HA 0.131 4.774 4.640 0.005 0.000 0.222 88 D C 0.145 176.396 176.300 -0.081 0.000 1.210 88 D CA -0.003 53.972 54.000 -0.041 0.000 0.825 88 D CB 0.015 40.807 40.800 -0.014 0.000 1.037 88 D HN 0.576 nan 8.370 nan 0.000 0.506 89 N N -0.525 118.121 118.700 -0.090 0.000 2.266 89 N HA 0.106 4.849 4.740 0.005 0.000 0.217 89 N C -0.696 174.713 175.510 -0.167 0.000 1.211 89 N CA -0.241 52.778 53.050 -0.053 0.000 0.881 89 N CB 1.116 39.627 38.487 0.040 0.000 1.153 89 N HN -0.008 nan 8.380 nan 0.000 0.489 90 L N 1.473 122.484 121.223 -0.354 0.000 2.317 90 L HA 0.489 4.832 4.340 0.005 0.000 0.281 90 L C -1.618 174.842 176.870 -0.683 0.000 1.024 90 L CA -0.584 53.990 54.840 -0.443 0.000 0.810 90 L CB 0.878 42.573 42.059 -0.606 0.000 1.240 90 L HN -0.029 nan 8.230 nan 0.000 0.427 91 Y N 3.011 123.078 120.300 -0.389 0.000 2.576 91 Y HA 0.855 5.407 4.550 0.005 0.000 0.346 91 Y C -0.084 175.439 175.900 -0.628 0.000 1.018 91 Y CA -0.718 57.111 58.100 -0.452 0.000 1.050 91 Y CB 2.215 40.419 38.460 -0.428 0.000 1.280 91 Y HN 0.722 nan 8.280 nan 0.000 0.474 92 A N 3.205 125.668 122.820 -0.596 0.000 2.486 92 A HA 0.905 5.228 4.320 0.005 0.000 0.300 92 A C -1.074 176.100 177.584 -0.684 0.000 1.048 92 A CA -0.804 50.745 52.037 -0.814 0.000 0.696 92 A CB 1.467 19.646 19.000 -1.369 0.000 1.278 92 A HN 0.772 nan 8.150 nan 0.000 0.405 93 M N 0.226 119.536 119.600 -0.483 0.000 2.593 93 M HA 0.820 5.303 4.480 0.005 0.000 0.290 93 M C -1.448 174.674 176.300 -0.296 0.000 1.244 93 M CA -0.389 54.724 55.300 -0.313 0.000 0.857 93 M CB 2.252 34.713 32.600 -0.232 0.000 1.738 93 M HN 0.520 nan 8.290 nan 0.000 0.461 94 E N 2.723 122.749 120.200 -0.289 0.000 2.216 94 E HA 0.665 5.018 4.350 0.005 0.000 0.260 94 E C -1.183 175.153 176.600 -0.439 0.000 0.880 94 E CA -0.605 55.435 56.400 -0.601 0.000 0.765 94 E CB 2.446 31.637 29.700 -0.848 0.000 1.174 94 E HN 0.705 nan 8.360 nan 0.000 0.417 95 I N -1.502 118.905 120.570 -0.272 0.000 3.264 95 I HA 0.628 4.801 4.170 0.005 0.000 0.309 95 I C -0.650 175.543 176.117 0.126 0.000 1.099 95 I CA -1.060 60.221 61.300 -0.032 0.000 0.989 95 I CB 1.943 39.935 38.000 -0.013 0.000 1.250 95 I HN 0.109 nan 8.210 nan 0.000 0.478 96 D N 2.361 122.807 120.400 0.077 0.000 2.358 96 D HA 0.380 5.023 4.640 0.005 0.000 0.253 96 D C -2.070 174.242 176.300 0.021 0.000 1.288 96 D CA -0.491 53.537 54.000 0.046 0.000 0.950 96 D CB 1.089 41.913 40.800 0.041 0.000 1.197 96 D HN 0.481 nan 8.370 nan 0.000 0.550 133 D N 0.268 120.733 120.400 0.109 0.000 2.530 133 D HA 0.142 4.785 4.640 0.005 0.000 0.290 133 D C 1.056 177.361 176.300 0.009 0.000 1.398 133 D CA 0.322 54.389 54.000 0.110 0.000 0.848 133 D CB 0.527 41.417 40.800 0.151 0.000 1.279 133 D HN -0.051 nan 8.370 nan 0.000 0.483 134 E N -0.026 120.149 120.200 -0.042 0.000 2.485 134 E HA 0.299 4.652 4.350 0.005 0.000 0.194 134 E C 0.926 177.511 176.600 -0.025 0.000 1.098 134 E CA 0.413 56.803 56.400 -0.017 0.000 0.878 134 E CB 0.276 29.979 29.700 0.005 0.000 0.939 134 E HN 0.333 nan 8.360 nan 0.000 0.503 135 A N -0.655 122.090 122.820 -0.124 0.000 2.653 135 A HA 0.166 4.489 4.320 0.005 0.000 0.248 135 A C 1.504 179.136 177.584 0.080 0.000 1.211 135 A CA 0.011 52.024 52.037 -0.042 0.000 0.991 135 A CB -0.024 18.741 19.000 -0.390 0.000 1.252 135 A HN 0.224 nan 8.150 nan 0.000 0.593 136 M N 0.899 120.553 119.600 0.090 0.000 2.099 136 M HA -0.001 4.482 4.480 0.005 0.000 0.262 136 M C 1.670 178.084 176.300 0.190 0.000 1.067 136 M CA 2.789 58.222 55.300 0.221 0.000 1.124 136 M CB -1.172 31.554 32.600 0.210 0.000 1.353 136 M HN 0.136 nan 8.290 nan 0.000 0.410 137 S N 0.487 116.281 115.700 0.156 0.000 2.370 137 S HA -0.121 4.352 4.470 0.005 0.000 0.226 137 S C 1.701 176.424 174.600 0.205 0.000 1.033 137 S CA 1.477 59.765 58.200 0.146 0.000 1.011 137 S CB -0.897 62.369 63.200 0.110 0.000 0.852 137 S HN 0.641 nan 8.310 nan 0.000 0.457 138 F N 2.868 122.851 119.950 0.055 0.000 2.126 138 F HA -0.085 4.444 4.527 0.004 0.000 0.299 138 F C 2.311 178.117 175.800 0.010 0.000 1.096 138 F CA 0.719 58.726 58.000 0.011 0.000 1.255 138 F CB -1.113 37.881 39.000 -0.011 0.000 0.997 138 F HN 0.174 nan 8.300 nan 0.000 0.479 139 A N 0.001 122.826 122.820 0.008 0.000 1.933 139 A HA -0.149 4.173 4.320 0.005 0.000 0.218 139 A C 2.198 179.774 177.584 -0.014 0.000 1.175 139 A CA 1.594 53.602 52.037 -0.048 0.000 0.628 139 A CB -0.697 18.452 19.000 0.249 0.000 0.814 139 A HN 0.377 nan 8.150 nan 0.000 0.444 140 E N -0.248 119.988 120.200 0.060 0.000 2.051 140 E HA -0.132 4.220 4.350 0.005 0.000 0.192 140 E C 2.270 178.899 176.600 0.048 0.000 0.991 140 E CA 1.314 57.753 56.400 0.064 0.000 0.799 140 E CB -0.945 28.803 29.700 0.079 0.000 0.748 140 E HN 0.423 nan 8.360 nan 0.000 0.449 141 V N 1.209 121.157 119.914 0.058 0.000 2.233 141 V HA -0.324 3.799 4.120 0.005 0.000 0.252 141 V C 2.343 178.454 176.094 0.028 0.000 1.063 141 V CA 2.054 64.391 62.300 0.062 0.000 1.032 141 V CB -0.630 31.269 31.823 0.128 0.000 0.645 141 V HN 0.248 nan 8.190 nan 0.000 0.446 142 L N -0.351 120.836 121.223 -0.060 0.000 1.989 142 L HA -0.242 4.101 4.340 0.005 0.000 0.211 142 L C 2.839 179.763 176.870 0.089 0.000 1.071 142 L CA 2.623 57.406 54.840 -0.096 0.000 0.749 142 L CB -0.731 41.096 42.059 -0.387 0.000 0.890 142 L HN 0.408 nan 8.230 nan 0.000 0.431 143 K N -0.125 120.328 120.400 0.088 0.000 2.020 143 K HA -0.298 4.025 4.320 0.005 0.000 0.212 143 K C 2.206 178.866 176.600 0.101 0.000 1.050 143 K CA 2.254 58.614 56.287 0.122 0.000 0.929 143 K CB -0.199 32.357 32.500 0.094 0.000 0.714 143 K HN 0.435 nan 8.250 nan 0.000 0.443 144 Q N 0.229 120.072 119.800 0.072 0.000 2.030 144 Q HA -0.163 4.180 4.340 0.005 0.000 0.204 144 Q C 1.941 177.981 176.000 0.067 0.000 0.986 144 Q CA 1.912 57.750 55.803 0.057 0.000 0.843 144 Q CB -0.498 28.267 28.738 0.045 0.000 0.904 144 Q HN 0.145 nan 8.270 nan 0.000 0.420 145 V N 2.069 122.030 119.914 0.079 0.000 2.490 145 V HA -0.213 3.910 4.120 0.005 0.000 0.250 145 V C 2.194 178.378 176.094 0.150 0.000 1.061 145 V CA 1.968 64.324 62.300 0.093 0.000 1.064 145 V CB -0.736 31.128 31.823 0.068 0.000 0.670 145 V HN 0.520 nan 8.190 nan 0.000 0.461 146 N N 0.243 119.069 118.700 0.209 0.000 2.453 146 N HA -0.112 4.631 4.740 0.005 0.000 0.183 146 N C 1.954 177.535 175.510 0.118 0.000 1.041 146 N CA 1.472 54.676 53.050 0.257 0.000 0.900 146 N CB -0.103 38.594 38.487 0.349 0.000 0.961 146 N HN 0.600 nan 8.380 nan 0.000 0.443 147 S N -0.607 115.139 115.700 0.077 0.000 2.527 147 S HA 0.071 4.543 4.470 0.005 0.000 0.222 147 S C 0.793 175.384 174.600 -0.015 0.000 0.985 147 S CA -0.298 57.916 58.200 0.024 0.000 0.921 147 S CB -0.051 63.160 63.200 0.018 0.000 0.772 147 S HN -0.008 nan 8.310 nan 0.000 0.529 148 L N 2.756 123.972 121.223 -0.011 0.000 2.472 148 L HA 0.297 4.640 4.340 0.005 0.000 0.260 148 L C 1.321 178.087 176.870 -0.174 0.000 1.209 148 L CA 0.314 55.087 54.840 -0.111 0.000 0.817 148 L CB 0.324 42.339 42.059 -0.074 0.000 1.106 148 L HN 0.390 nan 8.230 nan 0.000 0.479 149 S N -0.454 115.028 115.700 -0.364 0.000 2.679 149 S HA 0.152 4.625 4.470 0.005 0.000 0.233 149 S C 0.066 174.479 174.600 -0.312 0.000 0.951 149 S CA -0.389 57.632 58.200 -0.299 0.000 0.973 149 S CB -0.784 62.254 63.200 -0.270 0.000 0.778 149 S HN 0.372 nan 8.310 nan 0.000 0.477 150 Y N 2.222 122.473 120.300 -0.082 0.000 2.402 150 Y HA 0.171 4.723 4.550 0.005 0.000 0.333 150 Y C 1.699 177.578 175.900 -0.036 0.000 1.076 150 Y CA -0.477 57.580 58.100 -0.073 0.000 1.299 150 Y CB 0.497 38.894 38.460 -0.106 0.000 1.197 150 Y HN 0.232 nan 8.280 nan 0.000 0.517 151 E N 1.492 121.766 120.200 0.123 0.000 2.106 151 E HA -0.094 4.259 4.350 0.005 0.000 0.192 151 E C -0.286 176.352 176.600 0.064 0.000 0.984 151 E CA 1.089 57.528 56.400 0.064 0.000 0.806 151 E CB 0.349 30.078 29.700 0.049 0.000 0.750 151 E HN 0.655 nan 8.360 nan 0.000 0.458 152 T N 0.032 114.627 114.554 0.069 0.000 2.912 152 T HA 0.524 4.877 4.350 0.005 0.000 0.299 152 T C -0.553 174.134 174.700 -0.022 0.000 1.052 152 T CA -0.652 61.470 62.100 0.038 0.000 0.996 152 T CB 1.785 70.663 68.868 0.017 0.000 1.070 152 T HN 0.004 nan 8.240 nan 0.000 0.465 153 I N 2.101 122.649 120.570 -0.036 0.000 2.436 153 I HA 0.482 4.655 4.170 0.005 0.000 0.289 153 I C -0.771 175.115 176.117 -0.384 0.000 1.010 153 I CA -1.166 59.958 61.300 -0.293 0.000 1.098 153 I CB 2.045 39.799 38.000 -0.410 0.000 1.266 153 I HN 0.267 nan 8.210 nan 0.000 0.434 154 V N 6.784 126.419 119.914 -0.466 0.000 2.334 154 V HA 0.359 4.482 4.120 0.005 0.000 0.281 154 V C -0.363 175.458 176.094 -0.455 0.000 1.016 154 V CA -0.438 61.663 62.300 -0.331 0.000 0.832 154 V CB 0.791 32.499 31.823 -0.192 0.000 0.999 154 V HN 0.382 nan 8.190 nan 0.000 0.439 155 F N 2.690 122.415 119.950 -0.376 0.000 2.404 155 F HA 0.441 4.971 4.527 0.005 0.000 0.345 155 F C 0.468 176.190 175.800 -0.129 0.000 1.110 155 F CA -0.344 57.476 58.000 -0.299 0.000 1.130 155 F CB 1.069 39.788 39.000 -0.468 0.000 1.129 155 F HN 0.397 nan 8.300 nan 0.000 0.500 156 D N 2.340 122.787 120.400 0.078 0.000 2.303 156 D HA 0.443 5.086 4.640 0.005 0.000 0.236 156 D C -0.913 175.448 176.300 0.103 0.000 1.068 156 D CA -0.182 53.861 54.000 0.072 0.000 0.830 156 D CB 1.106 41.927 40.800 0.035 0.000 1.109 156 D HN 0.533 nan 8.370 nan 0.000 0.496 157 T N 0.932 115.548 114.554 0.103 0.000 2.903 157 T HA 0.725 5.078 4.350 0.005 0.000 0.299 157 T C -0.154 174.567 174.700 0.034 0.000 1.093 157 T CA -0.963 61.179 62.100 0.070 0.000 1.002 157 T CB 1.538 70.466 68.868 0.099 0.000 1.127 157 T HN 0.425 nan 8.240 nan 0.000 0.488 158 A N 2.726 125.536 122.820 -0.016 0.000 2.546 158 A HA 0.491 4.814 4.320 0.005 0.000 0.243 158 A C -2.231 175.389 177.584 0.061 0.000 1.063 158 A CA -0.835 51.199 52.037 -0.005 0.000 0.757 158 A CB -0.976 17.976 19.000 -0.081 0.000 0.991 158 A HN 0.583 nan 8.150 nan 0.000 0.503 159 P HA -0.012 nan 4.420 nan 0.000 0.266 159 P C 1.154 178.484 177.300 0.050 0.000 1.180 159 P CA 0.590 63.720 63.100 0.050 0.000 0.765 159 P CB 0.171 31.888 31.700 0.028 0.000 0.806 160 T N 1.054 115.633 114.554 0.041 0.000 2.902 160 T HA -0.303 4.050 4.350 0.005 0.000 0.260 160 T C 1.925 176.623 174.700 -0.003 0.000 1.064 160 T CA 1.859 63.978 62.100 0.033 0.000 1.152 160 T CB -1.215 67.664 68.868 0.019 0.000 0.810 160 T HN 0.687 nan 8.240 nan 0.000 0.523 161 G N 1.346 110.127 108.800 -0.032 0.000 2.649 161 G HA2 -0.355 3.607 3.960 0.005 0.000 0.220 161 G HA3 -0.355 3.607 3.960 0.005 0.000 0.220 161 G C 1.335 176.100 174.900 -0.224 0.000 1.189 161 G CA 1.321 46.335 45.100 -0.143 0.000 0.777 161 G HN 0.615 nan 8.290 nan 0.000 0.602 162 H N -0.686 118.357 119.070 -0.045 0.000 2.431 162 H HA 0.064 4.622 4.556 0.003 0.000 0.295 162 H C 2.947 178.250 175.328 -0.042 0.000 1.038 162 H CA 1.133 57.142 56.048 -0.065 0.000 1.360 162 H CB -0.329 29.361 29.762 -0.120 0.000 1.433 162 H HN 0.271 nan 8.280 nan 0.000 0.536 163 T N 2.708 117.309 114.554 0.077 0.000 2.516 163 T HA -0.153 4.199 4.350 0.005 0.000 0.261 163 T C 2.125 176.850 174.700 0.042 0.000 1.130 163 T CA 1.057 63.193 62.100 0.060 0.000 1.193 163 T CB -0.454 68.466 68.868 0.086 0.000 0.864 163 T HN 0.060 nan 8.240 nan 0.000 0.410 164 L N 1.155 122.382 121.223 0.006 0.000 2.197 164 L HA -0.079 4.264 4.340 0.005 0.000 0.215 164 L C 2.438 179.293 176.870 -0.024 0.000 1.095 164 L CA 1.682 56.514 54.840 -0.015 0.000 0.764 164 L CB -0.989 41.070 42.059 -0.001 0.000 0.897 164 L HN 0.240 nan 8.230 nan 0.000 0.436 165 R N -1.927 118.561 120.500 -0.020 0.000 2.073 165 R HA -0.185 4.158 4.340 0.005 0.000 0.229 165 R C 2.279 178.563 176.300 -0.026 0.000 1.120 165 R CA 1.271 57.349 56.100 -0.036 0.000 0.967 165 R CB -0.351 29.902 30.300 -0.078 0.000 0.862 165 R HN 0.252 nan 8.270 nan 0.000 0.436 166 F N 1.489 121.388 119.950 -0.085 0.000 2.046 166 F HA -0.262 4.268 4.527 0.005 0.000 0.297 166 F C 1.706 177.419 175.800 -0.145 0.000 1.123 166 F CA 1.774 59.734 58.000 -0.067 0.000 1.199 166 F CB -0.414 38.651 39.000 0.110 0.000 0.972 166 F HN -0.054 nan 8.300 nan 0.000 0.474 167 L N 0.079 121.173 121.223 -0.216 0.000 1.991 167 L HA -0.351 3.992 4.340 0.005 0.000 0.221 167 L C 2.528 179.006 176.870 -0.653 0.000 1.079 167 L CA 1.727 56.176 54.840 -0.651 0.000 0.778 167 L CB -1.568 39.927 42.059 -0.939 0.000 0.893 167 L HN 0.229 nan 8.230 nan 0.000 0.437 168 Q N -0.676 118.907 119.800 -0.362 0.000 2.388 168 Q HA -0.272 4.071 4.340 0.005 0.000 0.216 168 Q C 2.036 178.007 176.000 -0.048 0.000 0.997 168 Q CA 1.950 57.700 55.803 -0.088 0.000 0.923 168 Q CB -0.622 28.125 28.738 0.015 0.000 0.922 168 Q HN 0.448 nan 8.270 nan 0.000 0.435 169 F N 0.592 120.310 119.950 -0.387 0.000 2.049 169 F HA -0.013 4.515 4.527 0.001 0.000 0.288 169 F C -0.688 174.923 175.800 -0.315 0.000 1.141 169 F CA 0.226 58.000 58.000 -0.377 0.000 1.165 169 F CB -1.552 37.085 39.000 -0.606 0.000 1.012 169 F HN -0.025 nan 8.300 nan 0.000 0.475 170 P HA -0.231 nan 4.420 nan 0.000 0.214 170 P C 1.585 178.775 177.300 -0.184 0.000 1.172 170 P CA 3.349 66.302 63.100 -0.246 0.000 0.925 170 P CB -0.717 30.879 31.700 -0.173 0.000 0.793 171 T N -3.856 110.628 114.554 -0.117 0.000 3.118 171 T HA -0.057 4.296 4.350 0.005 0.000 0.269 171 T C 1.470 176.146 174.700 -0.040 0.000 1.166 171 T CA 0.823 62.914 62.100 -0.015 0.000 1.073 171 T CB -1.055 67.909 68.868 0.161 0.000 0.884 171 T HN -0.103 nan 8.240 nan 0.000 0.550 172 V N -0.272 119.573 119.914 -0.116 0.000 3.048 172 V HA 0.215 4.338 4.120 0.005 0.000 0.241 172 V C 2.241 178.229 176.094 -0.177 0.000 1.129 172 V CA 0.313 62.543 62.300 -0.116 0.000 1.128 172 V CB 0.037 31.812 31.823 -0.080 0.000 0.849 172 V HN 0.334 nan 8.190 nan 0.000 0.475 173 L N -0.002 121.045 121.223 -0.294 0.000 2.046 173 L HA -0.036 4.307 4.340 0.005 0.000 0.208 173 L C 0.890 177.661 176.870 -0.166 0.000 1.077 173 L CA 1.472 56.138 54.840 -0.290 0.000 0.747 173 L CB -0.737 41.085 42.059 -0.396 0.000 0.896 173 L HN 0.456 nan 8.230 nan 0.000 0.432 212 E N 2.557 122.762 120.200 0.007 0.000 2.515 212 E HA -0.093 4.260 4.350 0.005 0.000 0.201 212 E C 1.046 177.652 176.600 0.011 0.000 1.071 212 E CA 1.077 57.482 56.400 0.008 0.000 0.880 212 E CB -0.696 29.009 29.700 0.008 0.000 0.828 212 E HN 0.623 nan 8.360 nan 0.000 0.540 213 K N 0.319 120.726 120.400 0.012 0.000 2.459 213 K HA 0.084 4.407 4.320 0.005 0.000 0.193 213 K C 1.316 177.926 176.600 0.016 0.000 1.030 213 K CA 0.375 56.672 56.287 0.017 0.000 1.026 213 K CB 0.022 32.533 32.500 0.019 0.000 0.809 213 K HN 0.111 nan 8.250 nan 0.000 0.504 214 L N 1.065 122.294 121.223 0.010 0.000 2.056 214 L HA -0.006 4.337 4.340 0.005 0.000 0.202 214 L C 2.105 178.976 176.870 0.001 0.000 1.086 214 L CA 1.242 56.085 54.840 0.004 0.000 0.758 214 L CB -0.778 41.280 42.059 -0.002 0.000 0.912 214 L HN 0.066 nan 8.230 nan 0.000 0.446 215 D N 0.355 120.755 120.400 0.001 0.000 2.230 215 D HA -0.297 4.346 4.640 0.005 0.000 0.189 215 D C 2.301 178.606 176.300 0.008 0.000 1.006 215 D CA 2.287 56.287 54.000 0.001 0.000 0.853 215 D CB -0.044 40.758 40.800 0.003 0.000 0.959 215 D HN 0.331 nan 8.370 nan 0.000 0.449 216 S N -0.508 115.201 115.700 0.014 0.000 2.359 216 S HA -0.242 4.231 4.470 0.005 0.000 0.223 216 S C 1.997 176.615 174.600 0.029 0.000 1.039 216 S CA 1.475 59.688 58.200 0.021 0.000 1.042 216 S CB -0.837 62.377 63.200 0.022 0.000 0.915 216 S HN 0.332 nan 8.310 nan 0.000 0.439 217 L N 3.278 124.519 121.223 0.031 0.000 1.933 217 L HA -0.101 4.242 4.340 0.005 0.000 0.220 217 L C 2.796 179.687 176.870 0.035 0.000 1.078 217 L CA 2.611 57.477 54.840 0.043 0.000 0.773 217 L CB -1.548 40.538 42.059 0.045 0.000 0.890 217 L HN 0.538 nan 8.230 nan 0.000 0.434 218 R N 0.062 120.567 120.500 0.009 0.000 2.136 218 R HA -0.214 4.129 4.340 0.005 0.000 0.242 218 R C 2.035 178.341 176.300 0.010 0.000 1.131 218 R CA 2.837 58.931 56.100 -0.011 0.000 0.937 218 R CB -1.479 28.802 30.300 -0.033 0.000 0.863 218 R HN 0.363 nan 8.270 nan 0.000 0.435 219 V N 1.103 121.026 119.914 0.014 0.000 2.236 219 V HA -0.347 3.776 4.120 0.005 0.000 0.255 219 V C 2.662 178.781 176.094 0.041 0.000 1.068 219 V CA 2.817 65.130 62.300 0.023 0.000 1.044 219 V CB -0.968 30.868 31.823 0.022 0.000 0.653 219 V HN 0.681 nan 8.190 nan 0.000 0.448 220 T N -0.852 113.733 114.554 0.051 0.000 2.778 220 T HA -0.182 4.171 4.350 0.005 0.000 0.269 220 T C 1.606 176.369 174.700 0.105 0.000 1.050 220 T CA 1.967 64.112 62.100 0.074 0.000 1.137 220 T CB -0.298 68.616 68.868 0.076 0.000 0.860 220 T HN 0.435 nan 8.240 nan 0.000 0.468 221 I N 0.266 120.896 120.570 0.100 0.000 2.163 221 I HA -0.141 4.032 4.170 0.005 0.000 0.240 221 I C 2.777 178.962 176.117 0.114 0.000 1.081 221 I CA 0.899 62.274 61.300 0.126 0.000 1.353 221 I CB -0.781 37.253 38.000 0.057 0.000 1.054 221 I HN 0.217 nan 8.210 nan 0.000 0.407 222 S N 0.761 116.500 115.700 0.065 0.000 2.393 222 S HA -0.300 4.173 4.470 0.005 0.000 0.235 222 S C 1.826 176.476 174.600 0.083 0.000 1.061 222 S CA 2.100 60.334 58.200 0.057 0.000 1.129 222 S CB -0.447 62.774 63.200 0.034 0.000 1.011 222 S HN 0.481 nan 8.310 nan 0.000 0.436 223 E N 0.122 120.370 120.200 0.080 0.000 2.012 223 E HA -0.143 4.210 4.350 0.005 0.000 0.197 223 E C 2.169 178.839 176.600 0.116 0.000 1.007 223 E CA 1.379 57.825 56.400 0.076 0.000 0.816 223 E CB -0.536 29.201 29.700 0.062 0.000 0.762 223 E HN 0.218 nan 8.360 nan 0.000 0.451 224 V N 1.689 121.708 119.914 0.175 0.000 2.222 224 V HA -0.401 3.722 4.120 0.005 0.000 0.252 224 V C 2.233 178.535 176.094 0.346 0.000 1.060 224 V CA 2.463 64.932 62.300 0.281 0.000 1.027 224 V CB -0.745 31.296 31.823 0.364 0.000 0.644 224 V HN 0.357 nan 8.190 nan 0.000 0.448 225 N N -0.478 118.430 118.700 0.347 0.000 2.060 225 N HA -0.243 4.499 4.740 0.005 0.000 0.195 225 N C 1.750 177.426 175.510 0.277 0.000 1.028 225 N CA 1.920 55.181 53.050 0.350 0.000 0.861 225 N CB -0.383 38.214 38.487 0.183 0.000 1.029 225 N HN 0.510 nan 8.380 nan 0.000 0.428 226 A N 0.235 123.154 122.820 0.164 0.000 1.908 226 A HA -0.235 4.088 4.320 0.005 0.000 0.218 226 A C 2.151 179.792 177.584 0.096 0.000 1.181 226 A CA 1.351 53.454 52.037 0.109 0.000 0.627 226 A CB -0.765 18.270 19.000 0.058 0.000 0.818 226 A HN 0.453 nan 8.150 nan 0.000 0.445 227 Q N -1.378 118.454 119.800 0.053 0.000 2.077 227 Q HA -0.209 4.134 4.340 0.005 0.000 0.206 227 Q C 1.887 177.872 176.000 -0.025 0.000 0.989 227 Q CA 1.823 57.553 55.803 -0.122 0.000 0.853 227 Q CB -0.329 28.207 28.738 -0.335 0.000 0.907 227 Q HN 0.677 nan 8.270 nan 0.000 0.418 228 F N 0.972 121.032 119.950 0.183 0.000 2.126 228 F HA -0.183 4.347 4.527 0.005 0.000 0.299 228 F C 2.212 178.122 175.800 0.183 0.000 1.096 228 F CA 1.416 59.575 58.000 0.265 0.000 1.255 228 F CB -0.016 39.141 39.000 0.262 0.000 0.997 228 F HN 0.050 nan 8.300 nan 0.000 0.479 229 K N -0.774 119.824 120.400 0.330 0.000 2.459 229 K HA -0.064 4.259 4.320 0.005 0.000 0.193 229 K C 0.178 176.866 176.600 0.146 0.000 1.030 229 K CA 0.301 56.717 56.287 0.214 0.000 1.026 229 K CB -0.165 32.433 32.500 0.164 0.000 0.809 229 K HN -0.003 nan 8.250 nan 0.000 0.504 230 D N 2.550 123.018 120.400 0.113 0.000 2.352 230 D HA -0.058 4.585 4.640 0.005 0.000 0.245 230 D C 0.914 177.257 176.300 0.072 0.000 1.224 230 D CA -0.057 53.977 54.000 0.056 0.000 0.879 230 D CB 0.761 41.556 40.800 -0.008 0.000 1.057 230 D HN 0.278 nan 8.370 nan 0.000 0.491 231 E N 3.783 124.031 120.200 0.080 0.000 2.409 231 E HA -0.179 4.174 4.350 0.005 0.000 0.198 231 E C 0.733 177.382 176.600 0.081 0.000 1.024 231 E CA 0.522 56.984 56.400 0.102 0.000 0.861 231 E CB 0.101 29.854 29.700 0.088 0.000 0.788 231 E HN 0.456 nan 8.360 nan 0.000 0.521 232 R N 0.249 120.773 120.500 0.040 0.000 2.161 232 R HA 0.141 4.484 4.340 0.005 0.000 0.213 232 R C 2.258 178.561 176.300 0.004 0.000 1.055 232 R CA 0.660 56.773 56.100 0.021 0.000 0.996 232 R CB -0.031 30.267 30.300 -0.003 0.000 0.901 232 R HN 0.210 nan 8.270 nan 0.000 0.456 233 L N -0.152 121.057 121.223 -0.024 0.000 2.408 233 L HA 0.172 4.515 4.340 0.005 0.000 0.215 233 L C 0.110 176.956 176.870 -0.040 0.000 1.081 233 L CA 0.514 55.289 54.840 -0.108 0.000 0.840 233 L CB 0.460 42.367 42.059 -0.255 0.000 1.002 233 L HN 0.019 nan 8.230 nan 0.000 0.468 234 T N -0.094 114.518 114.554 0.097 0.000 2.952 234 T HA 0.552 4.905 4.350 0.005 0.000 0.305 234 T C -0.450 174.458 174.700 0.347 0.000 1.064 234 T CA -0.462 61.802 62.100 0.273 0.000 1.008 234 T CB 2.469 71.571 68.868 0.390 0.000 1.078 234 T HN -0.035 nan 8.240 nan 0.000 0.459 235 T N 0.914 115.699 114.554 0.384 0.000 2.812 235 T HA 0.761 5.114 4.350 0.005 0.000 0.294 235 T C -1.273 173.725 174.700 0.496 0.000 1.159 235 T CA -0.792 61.556 62.100 0.413 0.000 1.008 235 T CB 1.317 70.319 68.868 0.224 0.000 1.289 235 T HN 0.412 nan 8.240 nan 0.000 0.514 236 F N 0.415 120.499 119.950 0.224 0.000 2.508 236 F HA 0.643 5.172 4.527 0.004 0.000 0.325 236 F C -0.381 175.492 175.800 0.122 0.000 1.090 236 F CA -0.980 57.151 58.000 0.219 0.000 0.945 236 F CB 2.037 41.152 39.000 0.191 0.000 1.156 236 F HN 0.237 nan 8.300 nan 0.000 0.463 237 V N 2.773 122.800 119.914 0.189 0.000 2.398 237 V HA 0.286 4.408 4.120 0.005 0.000 0.286 237 V C -0.583 175.600 176.094 0.147 0.000 1.026 237 V CA -0.814 61.561 62.300 0.125 0.000 0.868 237 V CB 1.341 33.199 31.823 0.059 0.000 0.982 237 V HN 0.802 nan 8.190 nan 0.000 0.443 238 C N 5.265 124.627 119.300 0.105 0.000 2.330 238 C HA 0.700 5.163 4.460 0.005 0.000 0.344 238 C C 0.267 175.273 174.990 0.026 0.000 1.273 238 C CA -0.743 58.310 59.018 0.058 0.000 1.879 238 C CB 0.692 28.412 27.740 -0.032 0.000 2.376 238 C HN 0.641 nan 8.230 nan 0.000 0.534 239 V N 3.094 123.028 119.914 0.033 0.000 2.513 239 V HA 0.762 4.885 4.120 0.005 0.000 0.299 239 V C 0.217 176.316 176.094 0.007 0.000 1.035 239 V CA -0.275 62.042 62.300 0.028 0.000 0.889 239 V CB 1.166 33.016 31.823 0.045 0.000 0.988 239 V HN 1.186 nan 8.190 nan 0.000 0.440 240 C N 4.088 123.389 119.300 0.002 0.000 3.332 240 C HA 0.870 5.333 4.460 0.005 0.000 0.329 240 C C -0.584 174.405 174.990 -0.001 0.000 1.434 240 C CA -0.979 58.031 59.018 -0.014 0.000 1.314 240 C CB 1.038 28.752 27.740 -0.043 0.000 1.664 240 C HN 1.007 nan 8.230 nan 0.000 0.457 241 I N -2.192 118.369 120.570 -0.014 0.000 3.133 241 I HA 0.776 4.949 4.170 0.005 0.000 0.311 241 I C -2.559 173.548 176.117 -0.017 0.000 1.072 241 I CA -2.443 58.857 61.300 0.000 0.000 1.015 241 I CB 1.892 39.896 38.000 0.007 0.000 1.233 241 I HN 0.424 nan 8.210 nan 0.000 0.473 242 P HA 0.236 nan 4.420 nan 0.000 0.214 242 P C -1.298 176.034 177.300 0.053 0.000 1.807 242 P CA 0.174 63.318 63.100 0.073 0.000 0.921 242 P CB -0.608 31.209 31.700 0.194 0.000 1.835 243 E N -1.243 118.869 120.200 -0.146 0.000 2.320 243 E HA 0.324 4.677 4.350 0.005 0.000 0.264 243 E C 0.203 176.598 176.600 -0.341 0.000 0.923 243 E CA -0.934 55.380 56.400 -0.144 0.000 0.796 243 E CB 0.188 29.910 29.700 0.037 0.000 1.262 243 E HN -0.124 nan 8.360 nan 0.000 0.428 244 F N 1.254 121.007 119.950 -0.328 0.000 2.046 244 F HA -0.095 4.435 4.527 0.005 0.000 0.297 244 F C 1.373 177.123 175.800 -0.085 0.000 1.123 244 F CA 1.735 59.598 58.000 -0.227 0.000 1.199 244 F CB -0.335 38.672 39.000 0.011 0.000 0.972 244 F HN 0.516 nan 8.300 nan 0.000 0.474 245 L N -0.757 120.329 121.223 -0.228 0.000 2.083 245 L HA -0.224 4.119 4.340 0.005 0.000 0.209 245 L C 2.779 179.507 176.870 -0.236 0.000 1.083 245 L CA 1.525 56.162 54.840 -0.339 0.000 0.752 245 L CB -0.899 41.074 42.059 -0.143 0.000 0.899 245 L HN 0.291 nan 8.230 nan 0.000 0.433 246 S N 0.150 115.750 115.700 -0.166 0.000 2.345 246 S HA -0.136 4.336 4.470 0.005 0.000 0.220 246 S C 1.996 176.517 174.600 -0.131 0.000 1.031 246 S CA 1.068 59.196 58.200 -0.121 0.000 0.996 246 S CB -0.187 62.957 63.200 -0.093 0.000 0.882 246 S HN 0.305 nan 8.310 nan 0.000 0.445 247 L N -0.314 120.799 121.223 -0.183 0.000 2.042 247 L HA -0.132 4.211 4.340 0.005 0.000 0.210 247 L C 2.416 179.207 176.870 -0.132 0.000 1.076 247 L CA 2.046 56.794 54.840 -0.154 0.000 0.749 247 L CB -1.021 40.920 42.059 -0.196 0.000 0.893 247 L HN 0.426 nan 8.230 nan 0.000 0.432 248 Y N 0.864 120.957 120.300 -0.345 0.000 2.097 248 Y HA -0.316 4.237 4.550 0.005 0.000 0.282 248 Y C 2.893 178.665 175.900 -0.214 0.000 1.152 248 Y CA 1.914 59.810 58.100 -0.339 0.000 1.136 248 Y CB 0.050 38.139 38.460 -0.619 0.000 0.975 248 Y HN 0.177 nan 8.280 nan 0.000 0.498 249 E N -0.952 119.280 120.200 0.053 0.000 2.110 249 E HA -0.187 4.165 4.350 0.005 0.000 0.193 249 E C 1.940 178.530 176.600 -0.016 0.000 0.988 249 E CA 1.608 58.020 56.400 0.019 0.000 0.804 249 E CB -0.035 29.645 29.700 -0.034 0.000 0.745 249 E HN 0.449 nan 8.360 nan 0.000 0.458 250 T N 1.039 115.560 114.554 -0.055 0.000 2.788 250 T HA -0.148 4.205 4.350 0.005 0.000 0.268 250 T C 1.499 176.128 174.700 -0.119 0.000 1.044 250 T CA 1.266 63.307 62.100 -0.098 0.000 1.139 250 T CB -0.127 68.663 68.868 -0.130 0.000 0.867 250 T HN 0.286 nan 8.240 nan 0.000 0.454 251 E N 0.826 120.978 120.200 -0.080 0.000 2.051 251 E HA -0.161 4.192 4.350 0.005 0.000 0.192 251 E C 2.441 179.019 176.600 -0.036 0.000 0.991 251 E CA 0.910 57.282 56.400 -0.047 0.000 0.799 251 E CB -0.189 29.455 29.700 -0.093 0.000 0.748 251 E HN 0.405 nan 8.360 nan 0.000 0.449 252 R N 0.866 121.360 120.500 -0.011 0.000 2.091 252 R HA -0.147 4.196 4.340 0.005 0.000 0.238 252 R C 2.297 178.587 176.300 -0.017 0.000 1.136 252 R CA 1.470 57.575 56.100 0.009 0.000 0.959 252 R CB -0.187 30.145 30.300 0.053 0.000 0.856 252 R HN 0.167 nan 8.270 nan 0.000 0.437 253 M N 0.409 119.991 119.600 -0.030 0.000 2.099 253 M HA -0.130 4.353 4.480 0.005 0.000 0.262 253 M C 2.212 178.475 176.300 -0.061 0.000 1.067 253 M CA 1.670 56.944 55.300 -0.044 0.000 1.124 253 M CB -0.083 32.497 32.600 -0.033 0.000 1.353 253 M HN 0.239 nan 8.290 nan 0.000 0.410 254 I N 0.062 120.589 120.570 -0.072 0.000 2.194 254 I HA -0.358 3.815 4.170 0.005 0.000 0.246 254 I C 2.458 178.577 176.117 0.003 0.000 1.093 254 I CA 1.578 62.851 61.300 -0.045 0.000 1.355 254 I CB -0.446 37.472 38.000 -0.137 0.000 1.046 254 I HN 0.422 nan 8.210 nan 0.000 0.413 255 Q N 0.885 120.680 119.800 -0.009 0.000 2.167 255 Q HA -0.198 4.145 4.340 0.005 0.000 0.202 255 Q C 1.987 177.952 176.000 -0.059 0.000 0.970 255 Q CA 1.481 57.276 55.803 -0.013 0.000 0.855 255 Q CB -0.003 28.727 28.738 -0.013 0.000 0.911 255 Q HN 0.373 nan 8.270 nan 0.000 0.438 256 E N 0.237 120.397 120.200 -0.067 0.000 2.028 256 E HA -0.128 4.225 4.350 0.005 0.000 0.191 256 E C 2.122 178.673 176.600 -0.082 0.000 0.988 256 E CA 1.142 57.483 56.400 -0.099 0.000 0.799 256 E CB -0.387 29.303 29.700 -0.017 0.000 0.755 256 E HN 0.423 nan 8.360 nan 0.000 0.447 257 L N 0.810 121.992 121.223 -0.069 0.000 2.043 257 L HA -0.237 4.106 4.340 0.005 0.000 0.212 257 L C 2.619 179.479 176.870 -0.015 0.000 1.075 257 L CA 1.284 56.076 54.840 -0.081 0.000 0.752 257 L CB -0.705 41.250 42.059 -0.173 0.000 0.891 257 L HN 0.076 nan 8.230 nan 0.000 0.432 258 A N 0.602 123.414 122.820 -0.013 0.000 1.859 258 A HA -0.274 4.049 4.320 0.005 0.000 0.217 258 A C 2.032 179.587 177.584 -0.049 0.000 1.198 258 A CA 2.346 54.382 52.037 -0.001 0.000 0.629 258 A CB -0.780 18.229 19.000 0.013 0.000 0.830 258 A HN 0.458 nan 8.150 nan 0.000 0.446 259 N N -1.149 117.465 118.700 -0.143 0.000 2.137 259 N HA -0.166 4.577 4.740 0.005 0.000 0.190 259 N C 1.225 176.577 175.510 -0.264 0.000 1.017 259 N CA 1.606 54.503 53.050 -0.255 0.000 0.859 259 N CB -0.579 37.652 38.487 -0.427 0.000 1.002 259 N HN 0.629 nan 8.380 nan 0.000 0.428 260 Y N -0.249 120.021 120.300 -0.051 0.000 2.546 260 Y HA 0.234 4.787 4.550 0.004 0.000 0.287 260 Y C 1.673 177.560 175.900 -0.022 0.000 1.158 260 Y CA 0.156 58.223 58.100 -0.055 0.000 1.307 260 Y CB -0.321 38.074 38.460 -0.109 0.000 1.036 260 Y HN 0.114 nan 8.280 nan 0.000 0.532 261 G N 1.004 109.866 108.800 0.104 0.000 2.198 261 G HA2 -0.300 3.663 3.960 0.005 0.000 0.257 261 G HA3 -0.300 3.663 3.960 0.005 0.000 0.257 261 G C -0.038 174.935 174.900 0.122 0.000 1.042 261 G CA 0.140 45.296 45.100 0.093 0.000 0.791 261 G HN 0.321 nan 8.290 nan 0.000 0.502 262 I N 0.344 120.981 120.570 0.112 0.000 2.353 262 I HA 0.301 4.473 4.170 0.005 0.000 0.293 262 I C 0.464 176.666 176.117 0.141 0.000 0.992 262 I CA -0.744 60.643 61.300 0.144 0.000 1.268 262 I CB 1.359 39.398 38.000 0.066 0.000 1.387 262 I HN 0.203 nan 8.210 nan 0.000 0.478 263 D N 3.926 124.454 120.400 0.212 0.000 2.389 263 D HA 0.249 4.892 4.640 0.005 0.000 0.247 263 D C -0.505 175.949 176.300 0.258 0.000 1.128 263 D CA 0.413 54.537 54.000 0.206 0.000 0.884 263 D CB 0.882 41.812 40.800 0.218 0.000 1.194 263 D HN 0.501 nan 8.370 nan 0.000 0.441 264 T N 1.836 116.522 114.554 0.220 0.000 3.041 264 T HA 0.397 4.750 4.350 0.005 0.000 0.321 264 T C -0.894 173.921 174.700 0.192 0.000 1.184 264 T CA -0.627 61.633 62.100 0.267 0.000 1.050 264 T CB 0.632 69.696 68.868 0.326 0.000 1.159 264 T HN 0.694 nan 8.240 nan 0.000 0.469 265 H N 0.631 119.774 119.070 0.121 0.000 3.234 265 H HA 0.542 5.101 4.556 0.005 0.000 0.253 265 H C -0.912 174.557 175.328 0.235 0.000 1.171 265 H CA -0.549 55.400 56.048 -0.165 0.000 0.990 265 H CB -0.680 28.945 29.762 -0.227 0.000 2.344 265 H HN 0.509 nan 8.280 nan 0.000 0.713 266 C N 1.491 120.950 119.300 0.265 0.000 2.481 266 C HA 0.634 5.096 4.460 0.005 0.000 0.324 266 C C -0.253 174.839 174.990 0.170 0.000 1.170 266 C CA -0.829 58.303 59.018 0.191 0.000 1.361 266 C CB 0.440 28.173 27.740 -0.013 0.000 1.977 266 C HN 0.559 nan 8.230 nan 0.000 0.459 267 I N 2.497 123.138 120.570 0.119 0.000 2.433 267 I HA 0.497 4.670 4.170 0.005 0.000 0.292 267 I C -0.571 175.569 176.117 0.039 0.000 1.001 267 I CA -0.531 60.768 61.300 -0.001 0.000 1.119 267 I CB 1.769 39.694 38.000 -0.125 0.000 1.289 267 I HN 0.310 nan 8.210 nan 0.000 0.438 268 V N 7.148 127.080 119.914 0.030 0.000 2.328 268 V HA 0.260 4.382 4.120 0.005 0.000 0.278 268 V C -0.061 176.058 176.094 0.041 0.000 1.021 268 V CA -0.648 61.678 62.300 0.044 0.000 0.838 268 V CB 1.606 33.458 31.823 0.049 0.000 0.999 268 V HN 0.381 nan 8.190 nan 0.000 0.447 269 V N 5.323 125.268 119.914 0.052 0.000 2.334 269 V HA 0.340 4.463 4.120 0.005 0.000 0.267 269 V C 0.310 176.443 176.094 0.064 0.000 1.040 269 V CA -0.372 61.958 62.300 0.051 0.000 0.866 269 V CB 1.052 32.910 31.823 0.058 0.000 1.019 269 V HN 0.872 nan 8.190 nan 0.000 0.468 270 N N 2.827 121.567 118.700 0.065 0.000 2.478 270 N HA 0.295 5.038 4.740 0.005 0.000 0.275 270 N C 0.283 175.838 175.510 0.075 0.000 1.221 270 N CA -0.393 52.715 53.050 0.097 0.000 0.979 270 N CB 0.875 39.428 38.487 0.111 0.000 1.202 270 N HN 0.630 nan 8.380 nan 0.000 0.564 271 Q N -0.731 119.128 119.800 0.099 0.000 2.457 271 Q HA -0.209 4.134 4.340 0.005 0.000 0.283 271 Q C -0.705 175.307 176.000 0.019 0.000 1.234 271 Q CA 0.356 56.195 55.803 0.060 0.000 0.877 271 Q CB -1.809 26.950 28.738 0.035 0.000 1.250 271 Q HN 0.465 nan 8.270 nan 0.000 0.481 272 L N 1.110 122.330 121.223 -0.004 0.000 2.410 272 L HA 0.148 4.491 4.340 0.005 0.000 0.273 272 L C 0.540 177.286 176.870 -0.207 0.000 1.144 272 L CA -0.225 54.507 54.840 -0.180 0.000 0.863 272 L CB 0.293 42.129 42.059 -0.372 0.000 1.140 272 L HN 0.225 nan 8.230 nan 0.000 0.463 273 L N 5.238 126.340 121.223 -0.202 0.000 2.260 273 L HA 0.345 4.688 4.340 0.005 0.000 0.289 273 L C -0.852 175.910 176.870 -0.181 0.000 1.057 273 L CA 0.092 54.884 54.840 -0.081 0.000 0.811 273 L CB 0.436 42.478 42.059 -0.027 0.000 1.184 273 L HN 0.388 nan 8.230 nan 0.000 0.429 274 F N 6.287 126.285 119.950 0.079 0.000 2.334 274 F HA 0.403 4.933 4.527 0.005 0.000 0.367 274 F C -1.504 174.351 175.800 0.093 0.000 1.115 274 F CA -1.998 56.070 58.000 0.113 0.000 1.116 274 F CB 0.520 39.645 39.000 0.209 0.000 1.230 274 F HN 0.451 nan 8.300 nan 0.000 0.484 275 P HA 0.034 nan 4.420 nan 0.000 0.268 275 P C -0.553 176.843 177.300 0.161 0.000 1.208 275 P CA -0.377 62.808 63.100 0.143 0.000 0.777 275 P CB 0.661 32.417 31.700 0.093 0.000 0.875 276 K N 2.857 123.328 120.400 0.120 0.000 2.298 276 K HA 0.205 4.527 4.320 0.005 0.000 0.280 276 K C -2.009 174.635 176.600 0.073 0.000 1.032 276 K CA -1.489 54.857 56.287 0.098 0.000 0.958 276 K CB -0.076 32.471 32.500 0.077 0.000 0.978 276 K HN 0.423 nan 8.250 nan 0.000 0.472 277 P HA -0.034 nan 4.420 nan 0.000 0.267 277 P C 0.535 177.856 177.300 0.035 0.000 1.209 277 P CA 0.483 63.611 63.100 0.047 0.000 0.763 277 P CB 0.826 32.546 31.700 0.033 0.000 0.816 278 G N 2.604 111.424 108.800 0.032 0.000 2.234 278 G HA2 -0.237 3.726 3.960 0.005 0.000 0.260 278 G HA3 -0.237 3.726 3.960 0.005 0.000 0.260 278 G C 0.223 175.139 174.900 0.027 0.000 0.987 278 G CA 0.067 45.182 45.100 0.025 0.000 0.625 278 G HN 0.606 nan 8.290 nan 0.000 0.532 279 S N 2.111 117.831 115.700 0.034 0.000 2.448 279 S HA 0.480 4.953 4.470 0.005 0.000 0.279 279 S C -0.205 174.414 174.600 0.032 0.000 1.195 279 S CA 0.214 58.434 58.200 0.033 0.000 1.051 279 S CB 1.196 64.421 63.200 0.042 0.000 0.948 279 S HN 0.629 nan 8.310 nan 0.000 0.493 280 D N 1.047 121.462 120.400 0.025 0.000 2.280 280 D HA 0.415 5.058 4.640 0.005 0.000 0.236 280 D C -0.753 175.559 176.300 0.021 0.000 1.082 280 D CA -0.581 53.432 54.000 0.022 0.000 0.834 280 D CB 0.805 41.615 40.800 0.017 0.000 1.100 280 D HN 0.292 nan 8.370 nan 0.000 0.486 281 C N 3.073 122.386 119.300 0.022 0.000 2.535 281 C HA 0.286 4.749 4.460 0.005 0.000 0.319 281 C C 1.320 176.319 174.990 0.016 0.000 1.171 281 C CA -0.415 58.615 59.018 0.020 0.000 1.394 281 C CB 0.904 28.659 27.740 0.025 0.000 1.990 281 C HN 0.806 nan 8.230 nan 0.000 0.466 282 E N 0.935 121.143 120.200 0.012 0.000 2.017 282 E HA -0.215 4.138 4.350 0.005 0.000 0.193 282 E C 1.789 178.394 176.600 0.009 0.000 0.997 282 E CA 1.732 58.137 56.400 0.009 0.000 0.804 282 E CB 0.094 29.798 29.700 0.007 0.000 0.757 282 E HN 0.715 nan 8.360 nan 0.000 0.448 283 Q N 0.074 119.880 119.800 0.011 0.000 1.975 283 Q HA -0.222 4.121 4.340 0.005 0.000 0.205 283 Q C 2.536 178.544 176.000 0.013 0.000 0.990 283 Q CA 1.584 57.393 55.803 0.011 0.000 0.845 283 Q CB -0.550 28.195 28.738 0.012 0.000 0.913 283 Q HN 0.369 nan 8.270 nan 0.000 0.420 284 C N 0.332 119.643 119.300 0.018 0.000 2.363 284 C HA -0.236 4.226 4.460 0.005 0.000 0.274 284 C C 2.921 177.923 174.990 0.019 0.000 1.183 284 C CA 1.625 60.657 59.018 0.024 0.000 1.771 284 C CB -1.153 26.607 27.740 0.034 0.000 2.059 284 C HN 0.633 nan 8.230 nan 0.000 0.455 285 T N 0.645 115.210 114.554 0.018 0.000 2.614 285 T HA -0.159 4.194 4.350 0.005 0.000 0.263 285 T C 2.062 176.763 174.700 0.002 0.000 1.055 285 T CA 1.862 63.970 62.100 0.013 0.000 1.162 285 T CB -0.658 68.218 68.868 0.012 0.000 0.863 285 T HN 0.655 nan 8.240 nan 0.000 0.414 286 A N 1.157 123.977 122.820 -0.000 0.000 1.986 286 A HA -0.183 4.140 4.320 0.005 0.000 0.220 286 A C 2.283 179.859 177.584 -0.012 0.000 1.171 286 A CA 2.038 54.070 52.037 -0.008 0.000 0.640 286 A CB -0.576 18.421 19.000 -0.005 0.000 0.811 286 A HN 0.400 nan 8.150 nan 0.000 0.451 287 R N -1.221 119.276 120.500 -0.005 0.000 2.073 287 R HA 0.018 4.361 4.340 0.005 0.000 0.229 287 R C 2.468 178.757 176.300 -0.019 0.000 1.120 287 R CA 0.972 57.069 56.100 -0.006 0.000 0.967 287 R CB -0.208 30.093 30.300 0.002 0.000 0.862 287 R HN 0.387 nan 8.270 nan 0.000 0.436 288 R N 0.362 120.848 120.500 -0.023 0.000 2.148 288 R HA -0.067 4.276 4.340 0.005 0.000 0.227 288 R C 2.043 178.318 176.300 -0.043 0.000 1.103 288 R CA 1.093 57.166 56.100 -0.044 0.000 0.983 288 R CB -0.092 30.191 30.300 -0.028 0.000 0.874 288 R HN 0.183 nan 8.270 nan 0.000 0.451 289 R N 0.425 120.904 120.500 -0.034 0.000 2.073 289 R HA -0.175 4.168 4.340 0.005 0.000 0.234 289 R C 2.466 178.721 176.300 -0.075 0.000 1.134 289 R CA 2.242 58.315 56.100 -0.044 0.000 0.952 289 R CB -0.222 30.057 30.300 -0.036 0.000 0.850 289 R HN 0.207 nan 8.270 nan 0.000 0.433 290 M N 0.018 119.572 119.600 -0.077 0.000 2.123 290 M HA -0.110 4.373 4.480 0.005 0.000 0.263 290 M C 1.769 177.967 176.300 -0.170 0.000 1.069 290 M CA 1.610 56.830 55.300 -0.134 0.000 1.133 290 M CB -0.376 32.176 32.600 -0.080 0.000 1.356 290 M HN -0.028 nan 8.290 nan 0.000 0.415 291 Q N 0.673 120.445 119.800 -0.047 0.000 2.135 291 Q HA -0.151 4.192 4.340 0.005 0.000 0.204 291 Q C 2.211 178.208 176.000 -0.005 0.000 0.981 291 Q CA 1.443 57.266 55.803 0.033 0.000 0.856 291 Q CB -0.563 28.180 28.738 0.009 0.000 0.902 291 Q HN 0.590 nan 8.270 nan 0.000 0.425 292 K N 1.592 121.960 120.400 -0.053 0.000 2.148 292 K HA -0.143 4.180 4.320 0.005 0.000 0.204 292 K C 2.011 178.584 176.600 -0.045 0.000 1.050 292 K CA 0.859 57.124 56.287 -0.037 0.000 0.942 292 K CB -0.037 32.442 32.500 -0.036 0.000 0.724 292 K HN 0.094 nan 8.250 nan 0.000 0.446 293 K N -0.181 120.144 120.400 -0.125 0.000 2.211 293 K HA -0.163 4.160 4.320 0.005 0.000 0.203 293 K C 1.478 177.991 176.600 -0.144 0.000 1.050 293 K CA 1.081 57.265 56.287 -0.171 0.000 0.945 293 K CB -0.051 32.283 32.500 -0.277 0.000 0.732 293 K HN 0.025 nan 8.250 nan 0.000 0.451 294 Y N 1.359 121.673 120.300 0.022 0.000 2.153 294 Y HA -0.050 4.503 4.550 0.005 0.000 0.289 294 Y C 2.384 178.302 175.900 0.031 0.000 1.119 294 Y CA 0.470 58.592 58.100 0.037 0.000 1.116 294 Y CB -0.792 37.697 38.460 0.048 0.000 1.004 294 Y HN -0.103 nan 8.280 nan 0.000 0.501 295 L N 0.054 121.388 121.223 0.185 0.000 1.997 295 L HA -0.391 3.952 4.340 0.005 0.000 0.227 295 L C 2.115 179.040 176.870 0.093 0.000 1.087 295 L CA 2.001 56.910 54.840 0.115 0.000 0.797 295 L CB -0.589 41.512 42.059 0.070 0.000 0.902 295 L HN 0.225 nan 8.230 nan 0.000 0.441 296 D N -0.676 119.763 120.400 0.064 0.000 2.192 296 D HA -0.279 4.364 4.640 0.005 0.000 0.189 296 D C 2.243 178.572 176.300 0.049 0.000 1.007 296 D CA 1.667 55.695 54.000 0.047 0.000 0.859 296 D CB -0.286 40.528 40.800 0.022 0.000 0.936 296 D HN 0.508 nan 8.370 nan 0.000 0.447 297 Q N -0.252 119.588 119.800 0.067 0.000 2.079 297 Q HA -0.054 4.289 4.340 0.005 0.000 0.200 297 Q C 2.603 178.623 176.000 0.032 0.000 0.974 297 Q CA 0.647 56.481 55.803 0.051 0.000 0.840 297 Q CB -0.008 28.789 28.738 0.098 0.000 0.898 297 Q HN 0.403 nan 8.270 nan 0.000 0.430 298 I N 1.521 122.146 120.570 0.091 0.000 2.194 298 I HA -0.283 3.890 4.170 0.005 0.000 0.246 298 I C 2.111 178.294 176.117 0.111 0.000 1.093 298 I CA 1.449 62.827 61.300 0.129 0.000 1.355 298 I CB -0.670 37.423 38.000 0.156 0.000 1.046 298 I HN 0.308 nan 8.210 nan 0.000 0.413 299 E N 0.489 120.743 120.200 0.090 0.000 2.158 299 E HA -0.172 4.181 4.350 0.005 0.000 0.191 299 E C 1.899 178.525 176.600 0.045 0.000 0.982 299 E CA 0.470 56.927 56.400 0.094 0.000 0.823 299 E CB -0.263 29.490 29.700 0.089 0.000 0.766 299 E HN 0.455 nan 8.360 nan 0.000 0.468 300 E N 0.946 121.149 120.200 0.004 0.000 2.268 300 E HA -0.087 4.266 4.350 0.005 0.000 0.195 300 E C 1.896 178.447 176.600 -0.081 0.000 0.995 300 E CA 0.497 56.884 56.400 -0.022 0.000 0.836 300 E CB 0.153 29.838 29.700 -0.024 0.000 0.763 300 E HN 0.287 nan 8.360 nan 0.000 0.491 301 L N -1.243 119.867 121.223 -0.187 0.000 2.357 301 L HA -0.019 4.324 4.340 0.005 0.000 0.211 301 L C 1.047 177.641 176.870 -0.460 0.000 1.075 301 L CA 0.393 54.967 54.840 -0.443 0.000 0.830 301 L CB 0.265 41.842 42.059 -0.803 0.000 0.996 301 L HN 0.085 nan 8.230 nan 0.000 0.467 302 Y N -2.752 117.604 120.300 0.093 0.000 2.499 302 Y HA 0.098 4.651 4.550 0.005 0.000 0.253 302 Y C 1.558 177.619 175.900 0.267 0.000 1.105 302 Y CA -0.949 57.279 58.100 0.214 0.000 1.240 302 Y CB -0.132 38.316 38.460 -0.021 0.000 1.289 302 Y HN -0.021 nan 8.280 nan 0.000 0.534 303 D N 1.381 121.934 120.400 0.255 0.000 2.339 303 D HA -0.252 4.391 4.640 0.005 0.000 0.189 303 D C 1.390 177.801 176.300 0.184 0.000 1.022 303 D CA 2.202 56.315 54.000 0.189 0.000 0.884 303 D CB 0.209 41.074 40.800 0.110 0.000 0.916 303 D HN 0.515 nan 8.370 nan 0.000 0.453 304 E N -0.988 119.317 120.200 0.174 0.000 2.452 304 E HA 0.004 4.357 4.350 0.005 0.000 0.197 304 E C 0.822 177.481 176.600 0.098 0.000 1.022 304 E CA 0.278 56.748 56.400 0.116 0.000 0.890 304 E CB 0.329 30.077 29.700 0.080 0.000 0.918 304 E HN 0.552 nan 8.360 nan 0.000 0.496 305 E N 0.093 120.382 120.200 0.149 0.000 2.876 305 E HA 0.162 4.514 4.350 0.005 0.000 0.208 305 E C -0.566 175.853 176.600 -0.300 0.000 0.981 305 E CA -0.295 56.075 56.400 -0.050 0.000 1.174 305 E CB 0.131 29.771 29.700 -0.101 0.000 1.047 305 E HN -0.045 nan 8.360 nan 0.000 0.477 306 F N 1.119 121.170 119.950 0.169 0.000 2.569 306 F HA 0.361 4.891 4.527 0.005 0.000 0.312 306 F C -0.177 175.719 175.800 0.160 0.000 1.109 306 F CA -1.218 56.887 58.000 0.174 0.000 0.919 306 F CB 1.562 40.642 39.000 0.134 0.000 1.211 306 F HN -0.200 nan 8.300 nan 0.000 0.446 307 N N 1.948 120.851 118.700 0.337 0.000 2.431 307 N HA 0.235 4.978 4.740 0.005 0.000 0.265 307 N C -0.685 174.961 175.510 0.225 0.000 1.184 307 N CA -0.095 53.101 53.050 0.244 0.000 0.943 307 N CB 1.189 39.805 38.487 0.215 0.000 1.080 307 N HN 0.260 nan 8.380 nan 0.000 0.477 308 V N 3.627 123.655 119.914 0.190 0.000 2.247 308 V HA 0.153 4.276 4.120 0.005 0.000 0.262 308 V C 0.455 176.622 176.094 0.123 0.000 1.096 308 V CA -0.689 61.704 62.300 0.154 0.000 0.895 308 V CB 0.269 32.189 31.823 0.163 0.000 1.141 308 V HN 0.323 nan 8.190 nan 0.000 0.478 309 V N 4.207 124.183 119.914 0.103 0.000 3.051 309 V HA 0.301 4.424 4.120 0.005 0.000 0.306 309 V C 0.283 176.435 176.094 0.096 0.000 1.083 309 V CA -0.506 61.847 62.300 0.087 0.000 1.104 309 V CB 1.051 32.908 31.823 0.055 0.000 1.027 309 V HN 0.790 nan 8.190 nan 0.000 0.483 310 K N 2.913 123.382 120.400 0.114 0.000 2.675 310 K HA 0.447 4.770 4.320 0.005 0.000 0.224 310 K C -1.052 175.645 176.600 0.163 0.000 1.003 310 K CA -0.357 56.027 56.287 0.161 0.000 1.034 310 K CB 1.056 33.703 32.500 0.246 0.000 1.218 310 K HN 0.480 nan 8.250 nan 0.000 0.507 311 M N 3.959 123.603 119.600 0.073 0.000 2.185 311 M HA 0.271 4.753 4.480 0.005 0.000 0.357 311 M C -2.226 174.137 176.300 0.105 0.000 1.260 311 M CA -2.842 52.447 55.300 -0.018 0.000 1.124 311 M CB -0.193 32.372 32.600 -0.058 0.000 1.600 311 M HN 0.250 nan 8.290 nan 0.000 0.467 312 P HA 0.225 nan 4.420 nan 0.000 0.277 312 P C -0.677 176.696 177.300 0.122 0.000 1.240 312 P CA -0.716 62.460 63.100 0.127 0.000 0.798 312 P CB 0.991 32.367 31.700 -0.539 0.000 0.979 313 L N 3.497 124.796 121.223 0.127 0.000 2.361 313 L HA 0.177 4.520 4.340 0.005 0.000 0.278 313 L C -0.628 176.279 176.870 0.063 0.000 1.113 313 L CA 0.027 54.916 54.840 0.083 0.000 0.849 313 L CB -0.703 41.389 42.059 0.055 0.000 1.155 313 L HN 0.132 nan 8.230 nan 0.000 0.452 314 L N 5.328 126.572 121.223 0.035 0.000 2.399 314 L HA 0.307 4.650 4.340 0.005 0.000 0.265 314 L C 1.326 178.196 176.870 0.000 0.000 1.089 314 L CA 0.020 54.870 54.840 0.017 0.000 0.802 314 L CB 1.490 43.549 42.059 0.000 0.000 1.180 314 L HN 0.622 nan 8.230 nan 0.000 0.454 315 V N -1.911 118.009 119.914 0.009 0.000 2.427 315 V HA -0.004 4.119 4.120 0.005 0.000 0.248 315 V C 0.796 176.881 176.094 -0.014 0.000 1.051 315 V CA 0.938 63.241 62.300 0.004 0.000 1.048 315 V CB -0.743 31.088 31.823 0.014 0.000 0.666 315 V HN 0.736 nan 8.190 nan 0.000 0.456 316 E N 0.290 120.475 120.200 -0.026 0.000 2.232 316 E HA 0.435 4.787 4.350 0.005 0.000 0.264 316 E C -0.638 175.916 176.600 -0.076 0.000 0.973 316 E CA -0.774 55.600 56.400 -0.042 0.000 0.849 316 E CB 1.444 31.124 29.700 -0.033 0.000 1.198 316 E HN 0.486 nan 8.360 nan 0.000 0.407 317 E N 0.170 120.320 120.200 -0.083 0.000 2.422 317 E HA 0.038 4.391 4.350 0.005 0.000 0.260 317 E C -0.586 175.917 176.600 -0.162 0.000 1.108 317 E CA 0.019 56.346 56.400 -0.123 0.000 0.943 317 E CB 0.497 30.135 29.700 -0.104 0.000 0.961 317 E HN 0.064 nan 8.360 nan 0.000 0.443 318 V N 3.642 123.406 119.914 -0.250 0.000 2.313 318 V HA 0.207 4.330 4.120 0.005 0.000 0.252 318 V C 0.087 176.042 176.094 -0.231 0.000 1.112 318 V CA 0.133 62.255 62.300 -0.297 0.000 0.984 318 V CB -0.669 30.807 31.823 -0.578 0.000 1.157 318 V HN 0.486 nan 8.190 nan 0.000 0.493 319 R N 2.708 123.110 120.500 -0.163 0.000 2.807 319 R HA 0.793 5.136 4.340 0.005 0.000 0.276 319 R C 0.238 176.473 176.300 -0.110 0.000 0.979 319 R CA -0.285 55.724 56.100 -0.151 0.000 0.928 319 R CB 2.184 32.421 30.300 -0.105 0.000 1.191 319 R HN 0.851 nan 8.270 nan 0.000 0.471 320 G N 1.374 110.104 108.800 -0.116 0.000 2.733 320 G HA2 -0.267 3.696 3.960 0.005 0.000 0.686 320 G HA3 -0.267 3.696 3.960 0.005 0.000 0.686 320 G C 0.295 175.221 174.900 0.044 0.000 1.373 320 G CA 0.096 45.196 45.100 -0.001 0.000 0.838 320 G HN 0.733 nan 8.290 nan 0.000 0.588 321 K N 0.169 120.704 120.400 0.225 0.000 2.044 321 K HA -0.162 4.161 4.320 0.005 0.000 0.210 321 K C 2.150 178.864 176.600 0.190 0.000 1.049 321 K CA 2.321 58.819 56.287 0.352 0.000 0.927 321 K CB -0.222 32.484 32.500 0.343 0.000 0.713 321 K HN 0.673 nan 8.250 nan 0.000 0.443 322 E N 0.111 120.373 120.200 0.103 0.000 2.005 322 E HA -0.204 4.149 4.350 0.005 0.000 0.198 322 E C 2.211 178.852 176.600 0.067 0.000 1.010 322 E CA 1.586 58.027 56.400 0.069 0.000 0.825 322 E CB -0.021 29.703 29.700 0.040 0.000 0.769 322 E HN 0.311 nan 8.360 nan 0.000 0.456 323 R N 0.271 120.793 120.500 0.037 0.000 2.127 323 R HA -0.159 4.184 4.340 0.005 0.000 0.238 323 R C 2.516 178.847 176.300 0.050 0.000 1.134 323 R CA 0.951 57.068 56.100 0.028 0.000 0.975 323 R CB -0.379 29.909 30.300 -0.020 0.000 0.865 323 R HN 0.220 nan 8.270 nan 0.000 0.447 324 L N 0.616 121.854 121.223 0.025 0.000 2.056 324 L HA -0.147 4.196 4.340 0.005 0.000 0.207 324 L C 2.400 179.367 176.870 0.161 0.000 1.078 324 L CA 1.323 56.191 54.840 0.046 0.000 0.749 324 L CB -0.347 41.656 42.059 -0.094 0.000 0.901 324 L HN 0.199 nan 8.230 nan 0.000 0.433 325 E N 0.202 120.504 120.200 0.170 0.000 2.058 325 E HA -0.246 4.106 4.350 0.005 0.000 0.194 325 E C 2.189 178.874 176.600 0.142 0.000 0.997 325 E CA 1.282 57.788 56.400 0.176 0.000 0.801 325 E CB -0.003 29.797 29.700 0.167 0.000 0.746 325 E HN 0.435 nan 8.360 nan 0.000 0.450 326 K N 0.272 120.750 120.400 0.131 0.000 1.991 326 K HA -0.188 4.135 4.320 0.005 0.000 0.212 326 K C 2.089 178.779 176.600 0.151 0.000 1.049 326 K CA 1.368 57.727 56.287 0.120 0.000 0.932 326 K CB -0.476 32.089 32.500 0.109 0.000 0.717 326 K HN 0.036 nan 8.250 nan 0.000 0.441 327 F N 2.432 122.390 119.950 0.014 0.000 2.063 327 F HA -0.348 4.182 4.527 0.005 0.000 0.298 327 F C 2.708 178.518 175.800 0.018 0.000 1.105 327 F CA 2.228 60.228 58.000 0.000 0.000 1.215 327 F CB -0.806 38.183 39.000 -0.019 0.000 0.972 327 F HN 0.133 nan 8.300 nan 0.000 0.483 328 S N -0.327 115.447 115.700 0.124 0.000 2.400 328 S HA -0.228 4.245 4.470 0.005 0.000 0.232 328 S C 1.853 176.439 174.600 -0.022 0.000 1.025 328 S CA 1.331 59.548 58.200 0.029 0.000 0.993 328 S CB -0.724 62.538 63.200 0.102 0.000 0.808 328 S HN 0.524 nan 8.310 nan 0.000 0.478 329 E N 1.316 121.520 120.200 0.008 0.000 2.130 329 E HA -0.142 4.211 4.350 0.005 0.000 0.196 329 E C 1.965 178.548 176.600 -0.027 0.000 0.998 329 E CA 1.368 57.772 56.400 0.007 0.000 0.806 329 E CB -0.488 29.229 29.700 0.029 0.000 0.738 329 E HN 0.659 nan 8.360 nan 0.000 0.459 330 M N -0.145 119.400 119.600 -0.092 0.000 2.374 330 M HA -0.122 4.361 4.480 0.005 0.000 0.264 330 M C 1.953 178.191 176.300 -0.103 0.000 1.067 330 M CA 0.433 55.675 55.300 -0.097 0.000 1.103 330 M CB -0.017 32.467 32.600 -0.193 0.000 1.402 330 M HN 0.044 nan 8.290 nan 0.000 0.444 331 L N 0.065 121.206 121.223 -0.137 0.000 2.127 331 L HA -0.191 4.152 4.340 0.005 0.000 0.211 331 L C 1.962 178.824 176.870 -0.013 0.000 1.089 331 L CA 1.663 56.458 54.840 -0.074 0.000 0.757 331 L CB -0.469 41.554 42.059 -0.060 0.000 0.899 331 L HN 0.264 nan 8.230 nan 0.000 0.434 332 I N -1.300 119.268 120.570 -0.004 0.000 3.339 332 I HA 0.065 4.238 4.170 0.005 0.000 0.285 332 I C 0.725 176.855 176.117 0.022 0.000 1.201 332 I CA 0.399 61.709 61.300 0.018 0.000 1.434 332 I CB -0.486 37.527 38.000 0.022 0.000 1.152 332 I HN 0.194 nan 8.210 nan 0.000 0.443 333 K N 2.669 123.079 120.400 0.017 0.000 2.507 333 K HA 0.494 4.817 4.320 0.005 0.000 0.252 333 K C -3.152 173.464 176.600 0.026 0.000 0.943 333 K CA -2.182 54.117 56.287 0.020 0.000 0.808 333 K CB 1.600 34.109 32.500 0.015 0.000 1.142 333 K HN -0.225 nan 8.250 nan 0.000 0.426 334 P HA 0.008 nan 4.420 nan 0.000 0.262 334 P C -0.704 176.627 177.300 0.052 0.000 1.182 334 P CA -0.006 63.127 63.100 0.055 0.000 0.761 334 P CB 0.016 31.743 31.700 0.044 0.000 0.795 335 F N 5.729 125.634 119.950 -0.075 0.000 2.495 335 F HA 0.316 4.846 4.527 0.005 0.000 0.365 335 F C 0.077 175.785 175.800 -0.152 0.000 1.090 335 F CA 0.172 58.088 58.000 -0.139 0.000 1.235 335 F CB 0.451 39.334 39.000 -0.196 0.000 1.119 335 F HN 0.134 nan 8.300 nan 0.000 0.562 336 V N 6.072 125.542 119.914 -0.741 0.000 2.637 336 V HA 0.493 4.616 4.120 0.005 0.000 0.274 336 V C -2.563 173.152 176.094 -0.632 0.000 1.004 336 V CA -0.993 60.994 62.300 -0.521 0.000 0.894 336 V CB 0.160 31.863 31.823 -0.201 0.000 1.046 336 V HN 0.775 nan 8.190 nan 0.000 0.467 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P CA 0.000 62.832 63.100 -0.447 0.000 0.800 337 P CB 0.000 31.428 31.700 -0.453 0.000 0.726