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 1ne2_1_B DATA FIRST_RESID 2 DATA SEQUENCE GIKNDLEIRL QKLQXXXXXX XXXXXXXTDA STAAYFLIEI YNDGNIGGRS DATA SEQUENCE VIDAGTGNGI LAcGSYLLGA ESVTAFDIDP DAIETAKRNc GGVNFXVADV DATA SEQUENCE SEISGKYDTW IXNPPFGSVV KHSDRAFIDK AFETSXWIYS IGNAKARDFL DATA SEQUENCE RREFSARGDV FREEKVYITV PRIYRHHSYD RARIEAVIFG VRNHSF 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 2 G C 0.000 174.888 174.900 -0.019 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 3 I N 0.350 120.901 120.570 -0.032 0.000 2.394 3 I HA -0.056 4.117 4.170 0.006 0.000 0.251 3 I C 2.552 178.625 176.117 -0.074 0.000 1.136 3 I CA 1.219 62.475 61.300 -0.073 0.000 1.425 3 I CB 0.061 37.995 38.000 -0.110 0.000 1.079 3 I HN 0.529 nan 8.210 nan 0.000 0.425 4 K N 1.108 121.487 120.400 -0.036 0.000 2.057 4 K HA -0.193 4.131 4.320 0.006 0.000 0.206 4 K C 1.678 178.276 176.600 -0.002 0.000 1.050 4 K CA 1.522 57.802 56.287 -0.011 0.000 0.935 4 K CB -0.324 32.200 32.500 0.040 0.000 0.715 4 K HN 0.419 nan 8.250 nan 0.000 0.439 5 N N 1.489 120.189 118.700 0.000 0.000 2.216 5 N HA -0.115 4.629 4.740 0.006 0.000 0.183 5 N C 1.286 176.788 175.510 -0.012 0.000 1.017 5 N CA 1.072 54.123 53.050 0.001 0.000 0.861 5 N CB -0.190 38.299 38.487 0.004 0.000 0.986 5 N HN 0.256 nan 8.380 nan 0.000 0.428 6 D N 0.925 121.310 120.400 -0.026 0.000 2.144 6 D HA -0.104 4.540 4.640 0.006 0.000 0.200 6 D C 2.046 178.321 176.300 -0.042 0.000 0.978 6 D CA 0.377 54.357 54.000 -0.034 0.000 0.833 6 D CB -0.168 40.604 40.800 -0.046 0.000 0.961 6 D HN 0.150 nan 8.370 nan 0.000 0.470 7 L N 1.188 122.378 121.223 -0.056 0.000 2.044 7 L HA -0.060 4.284 4.340 0.006 0.000 0.205 7 L C 2.094 178.949 176.870 -0.026 0.000 1.075 7 L CA 1.677 56.482 54.840 -0.060 0.000 0.747 7 L CB -0.512 41.492 42.059 -0.091 0.000 0.903 7 L HN -0.083 nan 8.230 nan 0.000 0.435 8 E N 0.016 120.209 120.200 -0.012 0.000 2.097 8 E HA -0.270 4.084 4.350 0.006 0.000 0.196 8 E C 2.214 178.816 176.600 0.004 0.000 1.000 8 E CA 2.206 58.610 56.400 0.006 0.000 0.804 8 E CB -0.350 29.360 29.700 0.016 0.000 0.740 8 E HN 0.758 nan 8.360 nan 0.000 0.454 9 I N -1.724 118.844 120.570 -0.002 0.000 2.493 9 I HA -0.159 4.015 4.170 0.006 0.000 0.254 9 I C 2.082 178.199 176.117 0.000 0.000 1.160 9 I CA 0.772 62.072 61.300 -0.001 0.000 1.445 9 I CB -0.264 37.734 38.000 -0.004 0.000 1.086 9 I HN -0.066 nan 8.210 nan 0.000 0.433 10 R N 1.536 122.034 120.500 -0.003 0.000 2.119 10 R HA 0.147 4.490 4.340 0.006 0.000 0.222 10 R C 2.283 178.590 176.300 0.012 0.000 1.088 10 R CA 1.007 57.109 56.100 0.003 0.000 0.984 10 R CB -0.721 29.578 30.300 -0.003 0.000 0.884 10 R HN 0.472 nan 8.270 nan 0.000 0.447 11 L N 0.729 121.959 121.223 0.012 0.000 2.156 11 L HA -0.122 4.222 4.340 0.006 0.000 0.208 11 L C 2.215 179.094 176.870 0.016 0.000 1.095 11 L CA 1.103 55.954 54.840 0.019 0.000 0.770 11 L CB -0.361 41.711 42.059 0.022 0.000 0.914 11 L HN 0.164 nan 8.230 nan 0.000 0.439 12 Q N 0.089 119.896 119.800 0.011 0.000 2.364 12 Q HA -0.166 4.177 4.340 0.006 0.000 0.207 12 Q C 1.916 177.920 176.000 0.006 0.000 0.970 12 Q CA 0.975 56.782 55.803 0.008 0.000 0.888 12 Q CB 0.049 28.791 28.738 0.006 0.000 0.951 12 Q HN 0.465 nan 8.270 nan 0.000 0.469 13 K N -0.204 120.201 120.400 0.008 0.000 2.296 13 K HA -0.038 4.285 4.320 0.006 0.000 0.200 13 K C 0.234 176.838 176.600 0.006 0.000 1.048 13 K CA 0.103 56.395 56.287 0.007 0.000 0.966 13 K CB 0.113 32.618 32.500 0.010 0.000 0.754 13 K HN 0.024 nan 8.250 nan 0.000 0.466 14 L N 1.828 123.056 121.223 0.009 0.000 2.473 14 L HA -0.056 4.287 4.340 0.006 0.000 0.265 14 L C 0.730 177.597 176.870 -0.005 0.000 1.243 14 L CA 0.886 55.729 54.840 0.004 0.000 0.822 14 L CB 0.079 42.144 42.059 0.010 0.000 1.101 14 L HN 0.102 nan 8.230 nan 0.000 0.507 30 D N 2.490 122.893 120.400 0.005 0.000 2.363 30 D HA 0.552 5.195 4.640 0.006 0.000 0.240 30 D C 1.777 178.093 176.300 0.026 0.000 1.236 30 D CA -0.260 53.748 54.000 0.013 0.000 0.927 30 D CB 0.587 41.393 40.800 0.011 0.000 1.150 30 D HN 0.723 nan 8.370 nan 0.000 0.458 31 A N 0.829 123.664 122.820 0.025 0.000 1.940 31 A HA -0.206 4.118 4.320 0.006 0.000 0.219 31 A C 2.199 179.811 177.584 0.047 0.000 1.176 31 A CA 1.956 54.013 52.037 0.033 0.000 0.631 31 A CB -1.162 17.852 19.000 0.023 0.000 0.814 31 A HN 0.549 nan 8.150 nan 0.000 0.446 32 S N -1.078 114.647 115.700 0.042 0.000 2.345 32 S HA -0.139 4.335 4.470 0.006 0.000 0.220 32 S C 2.102 176.759 174.600 0.094 0.000 1.031 32 S CA 2.190 60.423 58.200 0.055 0.000 0.996 32 S CB -0.634 62.584 63.200 0.030 0.000 0.882 32 S HN 0.604 nan 8.310 nan 0.000 0.445 33 T N 2.147 116.745 114.554 0.074 0.000 2.746 33 T HA 0.008 4.361 4.350 0.006 0.000 0.267 33 T C 2.053 176.861 174.700 0.179 0.000 1.039 33 T CA 1.345 63.507 62.100 0.103 0.000 1.142 33 T CB -0.724 68.163 68.868 0.033 0.000 0.866 33 T HN 0.525 nan 8.240 nan 0.000 0.444 34 A N 1.479 124.379 122.820 0.133 0.000 1.877 34 A HA 0.141 4.464 4.320 0.006 0.000 0.216 34 A C 2.657 180.347 177.584 0.177 0.000 1.186 34 A CA 1.867 54.006 52.037 0.170 0.000 0.620 34 A CB -1.141 17.923 19.000 0.107 0.000 0.822 34 A HN 0.507 nan 8.150 nan 0.000 0.443 35 A N -1.501 121.393 122.820 0.124 0.000 1.902 35 A HA -0.112 4.211 4.320 0.006 0.000 0.217 35 A C 2.151 179.799 177.584 0.107 0.000 1.181 35 A CA 1.705 53.790 52.037 0.080 0.000 0.623 35 A CB -0.865 18.170 19.000 0.058 0.000 0.818 35 A HN 0.739 nan 8.150 nan 0.000 0.443 36 Y N -0.699 119.639 120.300 0.063 0.000 2.097 36 Y HA -0.248 4.305 4.550 0.006 0.000 0.282 36 Y C 2.038 178.010 175.900 0.120 0.000 1.152 36 Y CA 2.163 60.307 58.100 0.075 0.000 1.136 36 Y CB -0.641 37.866 38.460 0.079 0.000 0.975 36 Y HN 0.341 nan 8.280 nan 0.000 0.498 37 F N 0.416 120.391 119.950 0.042 0.000 2.069 37 F HA -0.254 4.277 4.527 0.006 0.000 0.298 37 F C 1.954 177.666 175.800 -0.147 0.000 1.113 37 F CA 1.879 59.851 58.000 -0.048 0.000 1.214 37 F CB -0.862 38.165 39.000 0.045 0.000 0.978 37 F HN 0.087 nan 8.300 nan 0.000 0.474 38 L N -0.289 120.818 121.223 -0.192 0.000 2.083 38 L HA -0.240 4.104 4.340 0.006 0.000 0.209 38 L C 2.470 179.177 176.870 -0.270 0.000 1.083 38 L CA 0.622 55.262 54.840 -0.333 0.000 0.752 38 L CB -0.707 41.254 42.059 -0.164 0.000 0.899 38 L HN 0.163 nan 8.230 nan 0.000 0.433 39 I N 0.028 120.478 120.570 -0.199 0.000 2.361 39 I HA -0.232 3.942 4.170 0.006 0.000 0.251 39 I C 2.449 178.477 176.117 -0.148 0.000 1.133 39 I CA 1.403 62.618 61.300 -0.142 0.000 1.413 39 I CB -0.972 36.951 38.000 -0.129 0.000 1.073 39 I HN 0.368 nan 8.210 nan 0.000 0.424 40 E N 0.793 120.821 120.200 -0.286 0.000 2.051 40 E HA -0.199 4.155 4.350 0.006 0.000 0.192 40 E C 2.342 178.801 176.600 -0.236 0.000 0.991 40 E CA 1.222 57.472 56.400 -0.250 0.000 0.799 40 E CB -0.093 29.449 29.700 -0.264 0.000 0.748 40 E HN 0.454 nan 8.360 nan 0.000 0.449 41 I N 0.299 120.610 120.570 -0.432 0.000 2.286 41 I HA -0.277 3.897 4.170 0.006 0.000 0.248 41 I C 2.449 178.389 176.117 -0.295 0.000 1.115 41 I CA 1.045 62.000 61.300 -0.576 0.000 1.392 41 I CB -0.332 37.095 38.000 -0.954 0.000 1.065 41 I HN 0.142 nan 8.210 nan 0.000 0.418 42 Y N 2.429 122.537 120.300 -0.321 0.000 2.145 42 Y HA -0.226 4.329 4.550 0.008 0.000 0.286 42 Y C 2.346 178.129 175.900 -0.195 0.000 1.145 42 Y CA 1.675 59.636 58.100 -0.231 0.000 1.148 42 Y CB -0.307 38.037 38.460 -0.194 0.000 0.981 42 Y HN 0.159 nan 8.280 nan 0.000 0.507 43 N N 0.425 119.047 118.700 -0.129 0.000 2.381 43 N HA -0.139 4.605 4.740 0.006 0.000 0.182 43 N C 0.967 176.343 175.510 -0.224 0.000 1.025 43 N CA 1.337 54.276 53.050 -0.186 0.000 0.888 43 N CB -0.344 38.100 38.487 -0.072 0.000 0.965 43 N HN 0.482 nan 8.380 nan 0.000 0.438 44 D N -0.201 120.067 120.400 -0.220 0.000 2.312 44 D HA 0.046 4.689 4.640 0.006 0.000 0.211 44 D C 1.196 177.269 176.300 -0.378 0.000 0.964 44 D CA 0.739 54.586 54.000 -0.254 0.000 0.877 44 D CB -0.076 40.627 40.800 -0.163 0.000 0.924 44 D HN 0.344 nan 8.370 nan 0.000 0.515 45 G N 1.105 109.673 108.800 -0.387 0.000 2.130 45 G HA2 -0.262 3.701 3.960 0.006 0.000 0.216 45 G HA3 -0.262 3.701 3.960 0.006 0.000 0.216 45 G C 0.391 175.055 174.900 -0.393 0.000 0.999 45 G CA 0.030 44.890 45.100 -0.401 0.000 0.686 45 G HN 0.279 nan 8.290 nan 0.000 0.515 46 N N -0.257 118.226 118.700 -0.363 0.000 2.238 46 N HA 0.389 5.133 4.740 0.006 0.000 0.222 46 N C 1.423 176.848 175.510 -0.143 0.000 1.133 46 N CA -0.078 52.801 53.050 -0.284 0.000 0.854 46 N CB 0.495 38.842 38.487 -0.235 0.000 1.041 46 N HN 0.398 nan 8.380 nan 0.000 0.510 47 I N -0.783 119.710 120.570 -0.128 0.000 3.623 47 I HA 0.228 4.401 4.170 0.006 0.000 0.253 47 I C 1.115 177.231 176.117 -0.002 0.000 1.144 47 I CA 0.356 61.636 61.300 -0.032 0.000 1.461 47 I CB -1.129 36.900 38.000 0.049 0.000 1.575 47 I HN -0.004 nan 8.210 nan 0.000 0.445 48 G N 0.907 109.711 108.800 0.008 0.000 2.202 48 G HA2 0.276 4.240 3.960 0.006 0.000 0.251 48 G HA3 0.276 4.240 3.960 0.006 0.000 0.251 48 G C 1.133 176.009 174.900 -0.040 0.000 1.219 48 G CA 0.629 45.733 45.100 0.007 0.000 0.943 48 G HN 0.818 nan 8.290 nan 0.000 0.465 49 G N 1.953 110.743 108.800 -0.017 0.000 2.168 49 G HA2 -0.263 3.701 3.960 0.006 0.000 0.257 49 G HA3 -0.263 3.701 3.960 0.006 0.000 0.257 49 G C 0.623 175.521 174.900 -0.004 0.000 0.997 49 G CA 0.477 45.567 45.100 -0.017 0.000 0.708 49 G HN 0.806 nan 8.290 nan 0.000 0.520 50 R N 0.050 120.555 120.500 0.008 0.000 2.828 50 R HA 0.686 5.030 4.340 0.006 0.000 0.264 50 R C 0.397 176.739 176.300 0.070 0.000 1.022 50 R CA -0.107 56.015 56.100 0.037 0.000 1.021 50 R CB 1.258 31.578 30.300 0.032 0.000 1.163 50 R HN 0.591 nan 8.270 nan 0.000 0.494 51 S N -0.245 115.520 115.700 0.109 0.000 2.475 51 S HA 0.534 5.007 4.470 0.006 0.000 0.281 51 S C 0.061 174.792 174.600 0.218 0.000 1.198 51 S CA -0.707 57.594 58.200 0.168 0.000 1.063 51 S CB 1.061 64.367 63.200 0.177 0.000 0.972 51 S HN 0.249 nan 8.310 nan 0.000 0.486 52 V N 4.271 124.279 119.914 0.157 0.000 2.680 52 V HA 0.591 4.715 4.120 0.006 0.000 0.309 52 V C -0.397 175.631 176.094 -0.110 0.000 1.052 52 V CA -0.883 61.460 62.300 0.071 0.000 0.908 52 V CB 1.825 33.657 31.823 0.016 0.000 1.001 52 V HN 1.004 nan 8.190 nan 0.000 0.431 53 I N 2.637 123.080 120.570 -0.212 0.000 2.466 53 I HA 0.548 4.721 4.170 0.006 0.000 0.289 53 I C -1.433 174.432 176.117 -0.419 0.000 1.026 53 I CA -0.322 60.697 61.300 -0.468 0.000 1.078 53 I CB 1.852 39.368 38.000 -0.806 0.000 1.249 53 I HN 0.718 nan 8.210 nan 0.000 0.429 54 D N 6.932 127.088 120.400 -0.408 0.000 2.392 54 D HA 0.541 5.185 4.640 0.006 0.000 0.228 54 D C -0.508 175.399 176.300 -0.655 0.000 1.074 54 D CA -0.130 53.623 54.000 -0.411 0.000 0.838 54 D CB 1.674 42.335 40.800 -0.231 0.000 1.067 54 D HN 0.589 nan 8.370 nan 0.000 0.511 55 A N 2.617 124.924 122.820 -0.855 0.000 2.301 55 A HA 0.612 4.936 4.320 0.006 0.000 0.298 55 A C 1.082 178.351 177.584 -0.526 0.000 1.185 55 A CA -0.020 51.314 52.037 -1.172 0.000 0.830 55 A CB 0.383 18.876 19.000 -0.844 0.000 1.112 55 A HN 1.123 nan 8.150 nan 0.000 0.508 56 G N 2.152 110.576 108.800 -0.626 0.000 2.333 56 G HA2 -0.218 3.746 3.960 0.006 0.000 0.296 56 G HA3 -0.218 3.746 3.960 0.006 0.000 0.296 56 G C 0.729 175.539 174.900 -0.151 0.000 1.059 56 G CA 0.812 45.826 45.100 -0.144 0.000 1.050 56 G HN 1.355 nan 8.290 nan 0.000 0.508 57 T N -0.676 113.762 114.554 -0.194 0.000 2.929 57 T HA 0.277 4.631 4.350 0.006 0.000 0.271 57 T C 2.565 177.252 174.700 -0.022 0.000 1.085 57 T CA 2.440 64.500 62.100 -0.067 0.000 1.125 57 T CB -0.591 68.307 68.868 0.051 0.000 0.874 57 T HN 2.351 nan 8.240 nan 0.000 0.494 58 G N 2.054 110.833 108.800 -0.036 0.000 2.651 58 G HA2 -0.457 3.506 3.960 0.006 0.000 0.315 58 G HA3 -0.457 3.506 3.960 0.006 0.000 0.315 58 G C 0.729 175.589 174.900 -0.067 0.000 1.258 58 G CA 0.653 45.728 45.100 -0.040 0.000 1.002 58 G HN 0.647 nan 8.290 nan 0.000 0.551 59 N N 3.018 121.682 118.700 -0.061 0.000 2.571 59 N HA 0.200 4.944 4.740 0.006 0.000 0.189 59 N C 1.765 177.217 175.510 -0.097 0.000 1.154 59 N CA 1.854 54.851 53.050 -0.089 0.000 0.907 59 N CB -0.337 38.116 38.487 -0.055 0.000 0.977 59 N HN 2.451 nan 8.380 nan 0.000 0.449 60 G N 1.115 109.902 108.800 -0.022 0.000 2.159 60 G HA2 -0.311 3.652 3.960 0.006 0.000 0.256 60 G HA3 -0.311 3.652 3.960 0.006 0.000 0.256 60 G C 0.589 175.571 174.900 0.137 0.000 0.977 60 G CA 0.286 45.463 45.100 0.128 0.000 0.652 60 G HN 0.469 nan 8.290 nan 0.000 0.531 61 I N 0.189 120.798 120.570 0.065 0.000 2.151 61 I HA -0.197 3.976 4.170 0.006 0.000 0.243 61 I C 2.622 178.783 176.117 0.073 0.000 1.080 61 I CA 2.016 63.354 61.300 0.063 0.000 1.339 61 I CB -0.066 37.958 38.000 0.041 0.000 1.039 61 I HN 0.386 nan 8.210 nan 0.000 0.409 62 L N 0.318 121.585 121.223 0.073 0.000 2.156 62 L HA -0.124 4.220 4.340 0.006 0.000 0.208 62 L C 2.732 179.622 176.870 0.034 0.000 1.095 62 L CA 0.999 55.881 54.840 0.070 0.000 0.770 62 L CB -0.786 41.333 42.059 0.101 0.000 0.914 62 L HN 0.314 nan 8.230 nan 0.000 0.439 63 A N -0.677 122.168 122.820 0.041 0.000 1.872 63 A HA -0.171 4.152 4.320 0.006 0.000 0.214 63 A C 2.401 179.998 177.584 0.022 0.000 1.187 63 A CA 1.424 53.448 52.037 -0.021 0.000 0.614 63 A CB -1.005 17.945 19.000 -0.084 0.000 0.826 63 A HN 0.480 nan 8.150 nan 0.000 0.442 64 c N -0.752 117.911 118.600 0.105 0.000 2.429 64 c HA -0.011 4.562 4.570 0.006 0.000 0.277 64 c C 2.975 177.136 174.090 0.118 0.000 1.262 64 c CA 0.632 57.038 56.329 0.129 0.000 1.733 64 c CB -1.626 40.966 42.510 0.136 0.000 2.010 64 c HN 0.700 nan 8.230 nan 0.000 0.483 65 G N 0.232 109.071 108.800 0.066 0.000 2.418 65 G HA2 -0.191 3.773 3.960 0.006 0.000 0.217 65 G HA3 -0.191 3.773 3.960 0.006 0.000 0.217 65 G C 1.796 176.693 174.900 -0.005 0.000 1.158 65 G CA 1.233 46.346 45.100 0.022 0.000 0.771 65 G HN 0.557 nan 8.290 nan 0.000 0.545 66 S N -0.397 115.305 115.700 0.002 0.000 2.382 66 S HA -0.123 4.351 4.470 0.006 0.000 0.228 66 S C 1.958 176.574 174.600 0.027 0.000 1.027 66 S CA 1.123 59.314 58.200 -0.015 0.000 0.991 66 S CB -0.401 62.783 63.200 -0.025 0.000 0.823 66 S HN 0.519 nan 8.310 nan 0.000 0.469 67 Y N 2.236 122.497 120.300 -0.065 0.000 2.200 67 Y HA -0.025 4.528 4.550 0.006 0.000 0.290 67 Y C 1.821 177.693 175.900 -0.047 0.000 1.137 67 Y CA 1.179 59.247 58.100 -0.054 0.000 1.163 67 Y CB -0.435 37.992 38.460 -0.054 0.000 0.988 67 Y HN 0.132 nan 8.280 nan 0.000 0.518 68 L N -0.325 120.896 121.223 -0.003 0.000 2.191 68 L HA -0.203 4.140 4.340 0.006 0.000 0.212 68 L C 1.922 178.689 176.870 -0.172 0.000 1.103 68 L CA 0.890 55.670 54.840 -0.101 0.000 0.769 68 L CB -0.421 41.624 42.059 -0.022 0.000 0.908 68 L HN 0.258 nan 8.230 nan 0.000 0.438 69 L N -0.312 120.813 121.223 -0.165 0.000 2.627 69 L HA 0.137 4.481 4.340 0.006 0.000 0.233 69 L C 1.217 178.015 176.870 -0.121 0.000 1.144 69 L CA 0.442 55.145 54.840 -0.228 0.000 0.892 69 L CB -0.293 41.609 42.059 -0.261 0.000 1.039 69 L HN 0.469 nan 8.230 nan 0.000 0.442 70 G N 0.043 108.755 108.800 -0.148 0.000 2.130 70 G HA2 -0.222 3.741 3.960 0.006 0.000 0.216 70 G HA3 -0.222 3.741 3.960 0.006 0.000 0.216 70 G C 0.369 175.232 174.900 -0.062 0.000 0.999 70 G CA -0.085 44.947 45.100 -0.115 0.000 0.686 70 G HN 0.467 nan 8.290 nan 0.000 0.515 71 A N -0.240 122.550 122.820 -0.051 0.000 2.483 71 A HA 0.581 4.905 4.320 0.006 0.000 0.238 71 A C 1.245 178.830 177.584 0.002 0.000 1.070 71 A CA 1.258 53.295 52.037 -0.001 0.000 0.770 71 A CB 0.318 19.334 19.000 0.027 0.000 1.008 71 A HN 0.716 nan 8.150 nan 0.000 0.497 72 E N 0.692 120.904 120.200 0.020 0.000 2.106 72 E HA -0.063 4.290 4.350 0.006 0.000 0.192 72 E C 0.330 176.966 176.600 0.060 0.000 0.984 72 E CA 1.254 57.670 56.400 0.027 0.000 0.806 72 E CB 0.050 29.765 29.700 0.025 0.000 0.750 72 E HN 0.800 nan 8.360 nan 0.000 0.458 73 S N -0.898 114.850 115.700 0.079 0.000 2.533 73 S HA 0.568 5.041 4.470 0.006 0.000 0.271 73 S C -0.954 173.696 174.600 0.084 0.000 1.143 73 S CA -1.111 57.147 58.200 0.096 0.000 0.891 73 S CB 2.262 65.520 63.200 0.097 0.000 1.105 73 S HN -0.042 nan 8.310 nan 0.000 0.468 74 V N 1.872 121.809 119.914 0.039 0.000 2.577 74 V HA 0.713 4.837 4.120 0.006 0.000 0.303 74 V C -0.402 175.592 176.094 -0.167 0.000 1.042 74 V CA -0.345 61.921 62.300 -0.058 0.000 0.872 74 V CB 1.946 33.728 31.823 -0.067 0.000 0.998 74 V HN 1.058 nan 8.190 nan 0.000 0.423 75 T N 3.502 117.924 114.554 -0.220 0.000 2.863 75 T HA 0.866 5.220 4.350 0.006 0.000 0.285 75 T C -0.437 174.079 174.700 -0.305 0.000 1.009 75 T CA -0.365 61.583 62.100 -0.254 0.000 0.989 75 T CB 1.858 70.592 68.868 -0.223 0.000 1.004 75 T HN 1.072 nan 8.240 nan 0.000 0.455 76 A N 2.660 125.329 122.820 -0.252 0.000 2.520 76 A HA 0.879 5.202 4.320 0.006 0.000 0.298 76 A C -1.461 176.188 177.584 0.109 0.000 1.051 76 A CA -0.905 51.034 52.037 -0.165 0.000 0.690 76 A CB 1.072 19.924 19.000 -0.246 0.000 1.281 76 A HN 0.852 nan 8.150 nan 0.000 0.402 77 F N 0.081 120.015 119.950 -0.026 0.000 2.613 77 F HA 0.920 5.450 4.527 0.005 0.000 0.314 77 F C -0.987 174.852 175.800 0.065 0.000 1.075 77 F CA -0.771 57.247 58.000 0.030 0.000 0.945 77 F CB 1.767 40.750 39.000 -0.029 0.000 1.310 77 F HN 0.549 nan 8.300 nan 0.000 0.467 78 D N 1.584 122.138 120.400 0.257 0.000 2.655 78 D HA 0.222 4.866 4.640 0.006 0.000 0.229 78 D C -0.297 176.137 176.300 0.222 0.000 1.229 78 D CA -0.395 53.706 54.000 0.168 0.000 0.807 78 D CB 3.110 43.948 40.800 0.063 0.000 1.514 78 D HN 0.709 nan 8.370 nan 0.000 0.444 79 I N 1.448 122.141 120.570 0.205 0.000 2.761 79 I HA -0.003 4.171 4.170 0.006 0.000 0.261 79 I C 0.337 176.514 176.117 0.100 0.000 1.198 79 I CA 0.788 62.186 61.300 0.162 0.000 1.482 79 I CB -0.071 38.026 38.000 0.163 0.000 1.100 79 I HN 0.248 nan 8.210 nan 0.000 0.445 80 D N 1.451 121.897 120.400 0.077 0.000 2.339 80 D HA 0.153 4.796 4.640 0.006 0.000 0.241 80 D C -1.588 174.728 176.300 0.027 0.000 1.183 80 D CA -2.522 51.504 54.000 0.042 0.000 0.859 80 D CB 1.325 42.140 40.800 0.025 0.000 1.067 80 D HN 0.128 nan 8.370 nan 0.000 0.484 81 P HA -0.109 nan 4.420 nan 0.000 0.220 81 P C 0.587 177.879 177.300 -0.014 0.000 1.148 81 P CA 0.710 63.816 63.100 0.010 0.000 0.803 81 P CB 0.625 32.333 31.700 0.014 0.000 0.782 82 D N 0.267 120.658 120.400 -0.015 0.000 2.144 82 D HA -0.074 4.570 4.640 0.006 0.000 0.200 82 D C 2.129 178.397 176.300 -0.052 0.000 0.978 82 D CA 1.355 55.338 54.000 -0.029 0.000 0.833 82 D CB -0.334 40.454 40.800 -0.020 0.000 0.961 82 D HN 0.121 nan 8.370 nan 0.000 0.470 83 A N 1.414 124.205 122.820 -0.049 0.000 1.877 83 A HA -0.142 4.181 4.320 0.006 0.000 0.216 83 A C 2.182 179.680 177.584 -0.144 0.000 1.186 83 A CA 0.818 52.807 52.037 -0.079 0.000 0.620 83 A CB -0.454 18.515 19.000 -0.051 0.000 0.822 83 A HN 0.101 nan 8.150 nan 0.000 0.443 84 I N 0.212 120.712 120.570 -0.118 0.000 2.286 84 I HA -0.176 3.998 4.170 0.006 0.000 0.248 84 I C 2.475 178.459 176.117 -0.222 0.000 1.115 84 I CA 1.476 62.667 61.300 -0.182 0.000 1.392 84 I CB -1.229 36.745 38.000 -0.043 0.000 1.065 84 I HN 0.453 nan 8.210 nan 0.000 0.418 85 E N 0.984 121.105 120.200 -0.131 0.000 2.085 85 E HA -0.197 4.157 4.350 0.006 0.000 0.194 85 E C 2.013 178.524 176.600 -0.148 0.000 0.994 85 E CA 1.913 58.247 56.400 -0.110 0.000 0.801 85 E CB 0.070 29.731 29.700 -0.065 0.000 0.743 85 E HN 0.392 nan 8.360 nan 0.000 0.453 86 T N 0.748 115.206 114.554 -0.160 0.000 2.812 86 T HA -0.004 4.349 4.350 0.006 0.000 0.264 86 T C 1.881 176.430 174.700 -0.251 0.000 1.042 86 T CA 1.416 63.421 62.100 -0.159 0.000 1.140 86 T CB -0.293 68.501 68.868 -0.122 0.000 0.870 86 T HN 0.321 nan 8.240 nan 0.000 0.445 87 A N 2.034 124.600 122.820 -0.424 0.000 1.908 87 A HA -0.164 4.159 4.320 0.006 0.000 0.218 87 A C 2.233 179.322 177.584 -0.825 0.000 1.181 87 A CA 1.653 53.226 52.037 -0.774 0.000 0.627 87 A CB -0.480 17.693 19.000 -1.379 0.000 0.818 87 A HN 0.455 nan 8.150 nan 0.000 0.445 88 K N -0.687 119.323 120.400 -0.650 0.000 2.103 88 K HA -0.136 4.188 4.320 0.006 0.000 0.207 88 K C 2.203 178.751 176.600 -0.087 0.000 1.048 88 K CA 1.475 57.632 56.287 -0.217 0.000 0.930 88 K CB -0.182 32.263 32.500 -0.092 0.000 0.716 88 K HN 0.421 nan 8.250 nan 0.000 0.444 89 R N 0.407 120.837 120.500 -0.116 0.000 2.153 89 R HA 0.010 4.353 4.340 0.006 0.000 0.218 89 R C 1.818 178.093 176.300 -0.042 0.000 1.072 89 R CA 0.677 56.741 56.100 -0.060 0.000 0.990 89 R CB -0.143 30.121 30.300 -0.060 0.000 0.889 89 R HN 0.202 nan 8.270 nan 0.000 0.452 90 N N 0.603 119.264 118.700 -0.065 0.000 2.142 90 N HA -0.083 4.660 4.740 0.006 0.000 0.186 90 N C 0.683 176.212 175.510 0.032 0.000 1.023 90 N CA 1.171 54.208 53.050 -0.020 0.000 0.852 90 N CB 0.106 38.572 38.487 -0.035 0.000 0.998 90 N HN 0.306 nan 8.380 nan 0.000 0.424 91 c N -2.332 116.312 118.600 0.074 0.000 3.171 91 c HA 0.618 5.192 4.570 0.006 0.000 0.336 91 c C 1.480 175.595 174.090 0.041 0.000 1.035 91 c CA -1.204 55.161 56.329 0.060 0.000 1.361 91 c CB 0.454 43.002 42.510 0.064 0.000 1.804 91 c HN 0.250 nan 8.230 nan 0.000 0.535 92 G N 2.069 110.862 108.800 -0.013 0.000 2.498 92 G HA2 0.168 4.132 3.960 0.006 0.000 0.219 92 G HA3 0.168 4.132 3.960 0.006 0.000 0.219 92 G C 1.397 176.213 174.900 -0.140 0.000 1.119 92 G CA 1.094 46.181 45.100 -0.021 0.000 0.766 92 G HN 1.260 nan 8.290 nan 0.000 0.552 93 G N -0.335 108.242 108.800 -0.373 0.000 2.598 93 G HA2 0.170 4.133 3.960 0.006 0.000 0.215 93 G HA3 0.170 4.133 3.960 0.006 0.000 0.215 93 G C 0.480 174.984 174.900 -0.661 0.000 1.131 93 G CA 0.214 44.952 45.100 -0.604 0.000 0.785 93 G HN 0.302 nan 8.290 nan 0.000 0.539 94 V N 0.863 120.417 119.914 -0.600 0.000 2.567 94 V HA 0.186 4.309 4.120 0.006 0.000 0.289 94 V C 0.061 175.881 176.094 -0.457 0.000 1.049 94 V CA -0.994 60.951 62.300 -0.591 0.000 0.969 94 V CB 1.602 32.880 31.823 -0.908 0.000 0.995 94 V HN 0.251 nan 8.190 nan 0.000 0.471 95 N N 3.826 122.300 118.700 -0.378 0.000 2.605 95 N HA 0.221 4.965 4.740 0.006 0.000 0.258 95 N C -0.741 174.628 175.510 -0.235 0.000 1.156 95 N CA 0.073 53.003 53.050 -0.200 0.000 1.008 95 N CB -0.346 38.084 38.487 -0.095 0.000 1.354 95 N HN 0.380 nan 8.380 nan 0.000 0.509 99 A N 3.009 125.917 122.820 0.146 0.000 2.590 99 A HA 0.772 5.095 4.320 0.006 0.000 0.294 99 A C -1.611 176.033 177.584 0.100 0.000 1.046 99 A CA -0.448 51.626 52.037 0.062 0.000 0.684 99 A CB 1.715 20.675 19.000 -0.068 0.000 1.279 99 A HN 0.944 nan 8.150 nan 0.000 0.415 100 D N 0.226 120.640 120.400 0.023 0.000 2.283 100 D HA 0.364 5.007 4.640 0.006 0.000 0.248 100 D C 1.124 177.373 176.300 -0.084 0.000 1.072 100 D CA 0.385 54.420 54.000 0.058 0.000 0.929 100 D CB 1.792 42.615 40.800 0.039 0.000 1.182 100 D HN 0.613 nan 8.370 nan 0.000 0.433 101 V N 2.660 122.558 119.914 -0.026 0.000 2.469 101 V HA -0.205 3.919 4.120 0.006 0.000 0.251 101 V C 1.906 177.897 176.094 -0.172 0.000 1.064 101 V CA 2.722 64.887 62.300 -0.225 0.000 1.066 101 V CB -0.762 30.847 31.823 -0.355 0.000 0.667 101 V HN 0.744 nan 8.190 nan 0.000 0.461 102 S N -0.327 115.324 115.700 -0.081 0.000 2.442 102 S HA -0.201 4.273 4.470 0.006 0.000 0.236 102 S C 1.599 176.161 174.600 -0.064 0.000 1.007 102 S CA 1.530 59.701 58.200 -0.049 0.000 0.965 102 S CB -0.544 62.643 63.200 -0.022 0.000 0.773 102 S HN 0.838 nan 8.310 nan 0.000 0.504 103 E N 0.637 120.773 120.200 -0.107 0.000 2.358 103 E HA 0.119 4.472 4.350 0.006 0.000 0.195 103 E C -0.007 176.519 176.600 -0.123 0.000 1.010 103 E CA -0.031 56.308 56.400 -0.101 0.000 0.856 103 E CB -0.104 29.534 29.700 -0.103 0.000 0.795 103 E HN 0.463 nan 8.360 nan 0.000 0.504 104 I N 2.039 122.489 120.570 -0.200 0.000 2.668 104 I HA -0.085 4.089 4.170 0.006 0.000 0.285 104 I C 1.021 177.140 176.117 0.002 0.000 1.168 104 I CA 0.770 61.982 61.300 -0.146 0.000 1.424 104 I CB 0.610 38.484 38.000 -0.210 0.000 1.377 104 I HN 0.014 nan 8.210 nan 0.000 0.560 105 S N 2.710 118.439 115.700 0.049 0.000 2.911 105 S HA 0.276 4.749 4.470 0.006 0.000 0.261 105 S C 0.488 175.123 174.600 0.059 0.000 1.021 105 S CA -0.287 57.946 58.200 0.055 0.000 1.222 105 S CB 0.333 63.546 63.200 0.022 0.000 1.171 105 S HN 0.670 nan 8.310 nan 0.000 0.669 106 G N 1.333 110.199 108.800 0.109 0.000 2.522 106 G HA2 0.563 4.526 3.960 0.006 0.000 0.304 106 G HA3 0.563 4.526 3.960 0.006 0.000 0.304 106 G C -1.049 173.752 174.900 -0.165 0.000 1.210 106 G CA -0.836 44.232 45.100 -0.053 0.000 0.960 106 G HN 0.358 nan 8.290 nan 0.000 0.497 107 K N -0.491 119.621 120.400 -0.479 0.000 2.182 107 K HA 0.576 4.900 4.320 0.006 0.000 0.262 107 K C -1.647 174.480 176.600 -0.788 0.000 0.957 107 K CA -0.631 55.389 56.287 -0.445 0.000 0.842 107 K CB 1.102 33.376 32.500 -0.377 0.000 1.099 107 K HN 0.487 nan 8.250 nan 0.000 0.438 108 Y N 1.179 121.484 120.300 0.008 0.000 2.534 108 Y HA 0.144 4.698 4.550 0.005 0.000 0.345 108 Y C 0.605 176.561 175.900 0.093 0.000 1.031 108 Y CA -0.918 57.221 58.100 0.065 0.000 1.022 108 Y CB 1.952 40.492 38.460 0.133 0.000 1.292 108 Y HN 0.660 nan 8.280 nan 0.000 0.459 109 D N 0.605 121.159 120.400 0.256 0.000 2.097 109 D HA -0.064 4.579 4.640 0.006 0.000 0.195 109 D C -0.079 176.471 176.300 0.415 0.000 0.989 109 D CA 1.653 55.824 54.000 0.285 0.000 0.827 109 D CB 0.225 41.168 40.800 0.238 0.000 0.966 109 D HN 0.466 nan 8.370 nan 0.000 0.456 110 T N 0.197 114.981 114.554 0.383 0.000 2.848 110 T HA 0.224 4.578 4.350 0.006 0.000 0.285 110 T C -0.916 174.028 174.700 0.408 0.000 0.995 110 T CA -0.743 61.612 62.100 0.425 0.000 0.970 110 T CB 2.248 71.309 68.868 0.323 0.000 0.976 110 T HN 0.066 nan 8.240 nan 0.000 0.441 111 W N 5.842 127.282 121.300 0.234 0.000 2.475 111 W HA 0.678 5.341 4.660 0.006 0.000 0.317 111 W C -1.831 174.816 176.519 0.214 0.000 1.046 111 W CA -1.147 56.299 57.345 0.169 0.000 1.215 111 W CB 0.439 29.973 29.460 0.122 0.000 1.335 111 W HN 0.595 nan 8.180 nan 0.000 0.471 115 P HA 0.187 nan 4.420 nan 0.000 0.262 115 P C -2.002 175.008 177.300 -0.483 0.000 1.199 115 P CA -0.720 62.126 63.100 -0.423 0.000 0.763 115 P CB 0.816 32.089 31.700 -0.711 0.000 0.790 116 P HA 0.004 nan 4.420 nan 0.000 0.222 116 P C 0.147 177.338 177.300 -0.181 0.000 1.157 116 P CA 0.178 63.153 63.100 -0.208 0.000 0.816 116 P CB -0.113 31.525 31.700 -0.104 0.000 0.813 117 F N -0.285 119.638 119.950 -0.045 0.000 2.586 117 F HA 0.468 4.998 4.527 0.005 0.000 0.344 117 F C 1.115 176.911 175.800 -0.007 0.000 1.188 117 F CA -0.117 57.864 58.000 -0.031 0.000 1.359 117 F CB -0.421 38.559 39.000 -0.033 0.000 1.129 117 F HN -0.096 nan 8.300 nan 0.000 0.609 118 G N 0.549 109.508 108.800 0.264 0.000 2.890 118 G HA2 0.173 4.137 3.960 0.006 0.000 0.199 118 G HA3 0.173 4.137 3.960 0.006 0.000 0.199 118 G C 0.699 175.704 174.900 0.174 0.000 1.729 118 G CA 0.099 45.301 45.100 0.170 0.000 0.767 118 G HN 0.606 nan 8.290 nan 0.000 0.804 119 S N -0.296 115.452 115.700 0.080 0.000 2.355 119 S HA 0.038 4.512 4.470 0.006 0.000 0.222 119 S C 1.043 175.623 174.600 -0.032 0.000 1.031 119 S CA 0.529 58.747 58.200 0.031 0.000 0.993 119 S CB -0.118 63.093 63.200 0.018 0.000 0.859 119 S HN 0.161 nan 8.310 nan 0.000 0.453 120 V N 3.347 123.244 119.914 -0.028 0.000 2.408 120 V HA 0.279 4.402 4.120 0.006 0.000 0.267 120 V C -0.145 175.862 176.094 -0.145 0.000 1.047 120 V CA -0.407 61.842 62.300 -0.085 0.000 0.937 120 V CB 0.999 32.792 31.823 -0.049 0.000 0.999 120 V HN 0.076 nan 8.190 nan 0.000 0.472 121 V N 6.237 125.974 119.914 -0.295 0.000 2.539 121 V HA 0.496 4.620 4.120 0.006 0.000 0.292 121 V C 0.223 176.146 176.094 -0.286 0.000 1.045 121 V CA -0.716 61.314 62.300 -0.451 0.000 0.945 121 V CB 1.605 32.906 31.823 -0.869 0.000 0.993 121 V HN 0.869 nan 8.190 nan 0.000 0.464 122 K N 0.877 121.139 120.400 -0.231 0.000 2.331 122 K HA 0.426 4.750 4.320 0.006 0.000 0.238 122 K C 1.072 177.672 176.600 -0.001 0.000 1.058 122 K CA -0.852 55.383 56.287 -0.086 0.000 0.871 122 K CB 1.464 33.945 32.500 -0.032 0.000 1.292 122 K HN 0.750 nan 8.250 nan 0.000 0.470 123 H N 0.129 119.172 119.070 -0.045 0.000 2.352 123 H HA -0.166 4.393 4.556 0.006 0.000 0.299 123 H C 1.910 177.262 175.328 0.041 0.000 1.097 123 H CA 1.950 57.996 56.048 -0.003 0.000 1.311 123 H CB 0.429 30.200 29.762 0.015 0.000 1.377 123 H HN 0.555 nan 8.280 nan 0.000 0.504 124 S N -0.248 115.498 115.700 0.076 0.000 2.368 124 S HA -0.146 4.328 4.470 0.006 0.000 0.224 124 S C 1.638 176.335 174.600 0.161 0.000 1.029 124 S CA 1.515 59.769 58.200 0.090 0.000 0.988 124 S CB -0.206 63.052 63.200 0.097 0.000 0.838 124 S HN 0.514 nan 8.310 nan 0.000 0.462 125 D N 1.139 121.527 120.400 -0.020 0.000 2.123 125 D HA -0.101 4.542 4.640 0.006 0.000 0.196 125 D C 2.173 178.454 176.300 -0.031 0.000 0.992 125 D CA 1.095 54.944 54.000 -0.253 0.000 0.833 125 D CB -0.325 39.931 40.800 -0.906 0.000 0.954 125 D HN 0.485 nan 8.370 nan 0.000 0.455 126 R N 0.618 121.150 120.500 0.053 0.000 2.153 126 R HA 0.111 4.454 4.340 0.006 0.000 0.218 126 R C 2.295 178.719 176.300 0.207 0.000 1.072 126 R CA 0.721 56.911 56.100 0.150 0.000 0.990 126 R CB -0.123 30.270 30.300 0.155 0.000 0.889 126 R HN 0.080 nan 8.270 nan 0.000 0.452 127 A N 1.001 123.971 122.820 0.250 0.000 1.908 127 A HA -0.171 4.152 4.320 0.006 0.000 0.218 127 A C 1.770 179.531 177.584 0.295 0.000 1.181 127 A CA 1.253 53.433 52.037 0.239 0.000 0.627 127 A CB -0.533 18.579 19.000 0.188 0.000 0.818 127 A HN 0.170 nan 8.150 nan 0.000 0.445 128 F N 0.007 120.099 119.950 0.236 0.000 2.146 128 F HA -0.076 4.454 4.527 0.005 0.000 0.298 128 F C 2.176 178.105 175.800 0.215 0.000 1.096 128 F CA 1.135 59.356 58.000 0.369 0.000 1.275 128 F CB -0.397 38.899 39.000 0.493 0.000 1.008 128 F HN 0.128 nan 8.300 nan 0.000 0.480 129 I N -0.386 120.410 120.570 0.375 0.000 2.179 129 I HA -0.285 3.889 4.170 0.006 0.000 0.242 129 I C 2.041 178.276 176.117 0.197 0.000 1.088 129 I CA 1.366 62.831 61.300 0.274 0.000 1.357 129 I CB -0.536 37.561 38.000 0.162 0.000 1.051 129 I HN 0.015 nan 8.210 nan 0.000 0.409 130 D N 0.969 121.450 120.400 0.135 0.000 2.104 130 D HA -0.219 4.424 4.640 0.006 0.000 0.194 130 D C 2.081 178.387 176.300 0.010 0.000 0.994 130 D CA 1.358 55.410 54.000 0.086 0.000 0.830 130 D CB -0.192 40.651 40.800 0.073 0.000 0.959 130 D HN 0.138 nan 8.370 nan 0.000 0.452 131 K N 0.808 121.170 120.400 -0.063 0.000 2.097 131 K HA -0.042 4.282 4.320 0.006 0.000 0.206 131 K C 1.859 178.144 176.600 -0.526 0.000 1.049 131 K CA 1.338 57.524 56.287 -0.169 0.000 0.933 131 K CB -0.325 32.133 32.500 -0.069 0.000 0.717 131 K HN 0.033 nan 8.250 nan 0.000 0.442 132 A N -0.071 122.136 122.820 -1.022 0.000 1.883 132 A HA -0.123 4.200 4.320 0.006 0.000 0.217 132 A C 1.964 179.110 177.584 -0.731 0.000 1.186 132 A CA 1.580 52.653 52.037 -1.606 0.000 0.624 132 A CB -0.906 17.073 19.000 -1.702 0.000 0.822 132 A HN 0.383 nan 8.150 nan 0.000 0.444 133 F N -0.340 119.412 119.950 -0.329 0.000 2.604 133 F HA 0.019 4.548 4.527 0.004 0.000 0.298 133 F C 2.188 177.898 175.800 -0.150 0.000 1.131 133 F CA 1.360 59.233 58.000 -0.212 0.000 1.457 133 F CB 0.081 38.965 39.000 -0.192 0.000 1.095 133 F HN 0.429 nan 8.300 nan 0.000 0.574 134 E N -0.942 119.295 120.200 0.061 0.000 2.452 134 E HA -0.029 4.324 4.350 0.006 0.000 0.197 134 E C 1.365 178.162 176.600 0.328 0.000 1.022 134 E CA 0.795 57.283 56.400 0.146 0.000 0.890 134 E CB 0.229 29.981 29.700 0.087 0.000 0.918 134 E HN 0.234 nan 8.360 nan 0.000 0.496 135 T N -0.719 113.992 114.554 0.262 0.000 3.056 135 T HA 0.174 4.528 4.350 0.006 0.000 0.241 135 T C 0.507 175.421 174.700 0.357 0.000 1.006 135 T CA 0.113 62.407 62.100 0.323 0.000 1.115 135 T CB 0.597 69.697 68.868 0.386 0.000 0.939 135 T HN -0.077 nan 8.240 nan 0.000 0.462 139 I N 3.501 124.006 120.570 -0.108 0.000 2.406 139 I HA 0.478 4.652 4.170 0.006 0.000 0.290 139 I C -0.959 174.949 176.117 -0.350 0.000 0.999 139 I CA -1.068 60.127 61.300 -0.174 0.000 1.124 139 I CB 1.236 38.891 38.000 -0.575 0.000 1.289 139 I HN 0.282 nan 8.210 nan 0.000 0.441 140 Y N 3.578 123.981 120.300 0.172 0.000 2.462 140 Y HA 0.624 5.178 4.550 0.006 0.000 0.346 140 Y C 0.107 176.238 175.900 0.385 0.000 0.976 140 Y CA -0.690 57.545 58.100 0.225 0.000 1.044 140 Y CB 2.366 40.955 38.460 0.214 0.000 1.230 140 Y HN 0.450 nan 8.280 nan 0.000 0.455 141 S N 3.314 119.345 115.700 0.551 0.000 2.536 141 S HA 0.720 5.194 4.470 0.006 0.000 0.271 141 S C -1.866 172.858 174.600 0.206 0.000 1.134 141 S CA -0.553 57.906 58.200 0.433 0.000 0.897 141 S CB 0.990 64.486 63.200 0.493 0.000 1.094 141 S HN 0.661 nan 8.310 nan 0.000 0.473 142 I N 3.673 124.179 120.570 -0.106 0.000 2.499 142 I HA 0.808 4.982 4.170 0.006 0.000 0.288 142 I C -0.082 175.911 176.117 -0.207 0.000 1.048 142 I CA 0.029 61.121 61.300 -0.347 0.000 1.062 142 I CB 1.356 38.774 38.000 -0.970 0.000 1.238 142 I HN 0.895 nan 8.210 nan 0.000 0.426 143 G N 4.996 113.706 108.800 -0.150 0.000 2.490 143 G HA2 0.098 4.062 3.960 0.006 0.000 0.308 143 G HA3 0.098 4.062 3.960 0.006 0.000 0.308 143 G C -1.540 173.285 174.900 -0.125 0.000 1.286 143 G CA -0.977 44.025 45.100 -0.163 0.000 0.825 143 G HN 0.737 nan 8.290 nan 0.000 0.479 144 N N 0.212 118.830 118.700 -0.138 0.000 2.357 144 N HA 0.268 5.012 4.740 0.006 0.000 0.257 144 N C 1.509 177.003 175.510 -0.028 0.000 1.250 144 N CA 0.512 53.513 53.050 -0.081 0.000 0.862 144 N CB 0.960 39.401 38.487 -0.077 0.000 1.066 144 N HN 0.653 nan 8.380 nan 0.000 0.468 145 A N 4.023 126.830 122.820 -0.022 0.000 2.209 145 A HA -0.070 4.253 4.320 0.006 0.000 0.212 145 A C 1.770 179.389 177.584 0.058 0.000 1.158 145 A CA 0.807 52.848 52.037 0.006 0.000 0.742 145 A CB -0.067 18.910 19.000 -0.039 0.000 0.790 145 A HN 0.794 nan 8.150 nan 0.000 0.472 146 K N -0.315 120.119 120.400 0.056 0.000 2.283 146 K HA 0.019 4.343 4.320 0.006 0.000 0.202 146 K C 1.597 178.277 176.600 0.133 0.000 1.048 146 K CA 0.918 57.253 56.287 0.079 0.000 0.948 146 K CB -0.101 32.435 32.500 0.060 0.000 0.742 146 K HN 0.431 nan 8.250 nan 0.000 0.458 147 A N 0.992 123.920 122.820 0.180 0.000 2.308 147 A HA 0.056 4.380 4.320 0.006 0.000 0.217 147 A C 1.771 179.554 177.584 0.331 0.000 1.216 147 A CA -0.071 52.151 52.037 0.309 0.000 0.864 147 A CB -0.184 19.085 19.000 0.448 0.000 0.902 147 A HN 0.140 nan 8.150 nan 0.000 0.499 148 R N 0.647 121.314 120.500 0.279 0.000 2.112 148 R HA -0.204 4.139 4.340 0.006 0.000 0.242 148 R C 1.251 177.736 176.300 0.309 0.000 1.137 148 R CA 2.312 58.623 56.100 0.351 0.000 0.944 148 R CB -0.264 30.162 30.300 0.209 0.000 0.857 148 R HN 0.515 nan 8.270 nan 0.000 0.435 149 D N -0.370 120.158 120.400 0.213 0.000 2.097 149 D HA -0.204 4.439 4.640 0.006 0.000 0.195 149 D C 1.702 178.080 176.300 0.130 0.000 0.989 149 D CA 1.265 55.361 54.000 0.159 0.000 0.827 149 D CB -0.406 40.473 40.800 0.131 0.000 0.966 149 D HN 0.204 nan 8.370 nan 0.000 0.456 150 F N 1.790 121.745 119.950 0.008 0.000 2.095 150 F HA -0.142 4.390 4.527 0.008 0.000 0.298 150 F C 2.255 177.946 175.800 -0.181 0.000 1.104 150 F CA 1.110 59.070 58.000 -0.066 0.000 1.232 150 F CB -0.492 38.482 39.000 -0.044 0.000 0.987 150 F HN -0.138 nan 8.300 nan 0.000 0.475 151 L N -0.030 121.021 121.223 -0.286 0.000 2.017 151 L HA -0.215 4.129 4.340 0.006 0.000 0.208 151 L C 2.761 179.091 176.870 -0.900 0.000 1.073 151 L CA 1.764 56.118 54.840 -0.811 0.000 0.745 151 L CB -0.764 40.979 42.059 -0.526 0.000 0.894 151 L HN 0.120 nan 8.230 nan 0.000 0.432 152 R N 0.356 120.607 120.500 -0.415 0.000 2.091 152 R HA -0.215 4.128 4.340 0.006 0.000 0.238 152 R C 2.508 178.696 176.300 -0.186 0.000 1.136 152 R CA 1.621 57.622 56.100 -0.165 0.000 0.959 152 R CB -0.191 30.212 30.300 0.171 0.000 0.856 152 R HN 0.216 nan 8.270 nan 0.000 0.437 153 R N 0.229 120.597 120.500 -0.221 0.000 2.080 153 R HA -0.150 4.194 4.340 0.006 0.000 0.236 153 R C 1.919 178.022 176.300 -0.328 0.000 1.137 153 R CA 1.857 57.830 56.100 -0.213 0.000 0.943 153 R CB -0.115 30.080 30.300 -0.176 0.000 0.846 153 R HN 0.239 nan 8.270 nan 0.000 0.431 154 E N 0.061 119.917 120.200 -0.574 0.000 2.051 154 E HA -0.179 4.175 4.350 0.006 0.000 0.192 154 E C 1.942 178.254 176.600 -0.480 0.000 0.991 154 E CA 1.167 57.190 56.400 -0.629 0.000 0.799 154 E CB -0.355 28.768 29.700 -0.961 0.000 0.748 154 E HN 0.301 nan 8.360 nan 0.000 0.449 155 F N 1.562 121.283 119.950 -0.382 0.000 2.134 155 F HA -0.144 4.387 4.527 0.006 0.000 0.299 155 F C 2.714 178.340 175.800 -0.289 0.000 1.097 155 F CA 1.312 59.157 58.000 -0.259 0.000 1.264 155 F CB -1.214 37.629 39.000 -0.261 0.000 1.001 155 F HN 0.001 nan 8.300 nan 0.000 0.479 156 S N -0.107 115.561 115.700 -0.054 0.000 2.447 156 S HA -0.022 4.452 4.470 0.006 0.000 0.233 156 S C 2.069 176.591 174.600 -0.130 0.000 1.006 156 S CA 0.649 58.805 58.200 -0.074 0.000 0.957 156 S CB -0.784 62.403 63.200 -0.021 0.000 0.773 156 S HN 0.227 nan 8.310 nan 0.000 0.507 157 A N 1.272 123.972 122.820 -0.200 0.000 2.119 157 A HA 0.230 4.553 4.320 0.006 0.000 0.216 157 A C 2.147 179.578 177.584 -0.256 0.000 1.152 157 A CA 0.406 52.328 52.037 -0.192 0.000 0.708 157 A CB -0.103 18.766 19.000 -0.218 0.000 0.805 157 A HN 0.347 nan 8.150 nan 0.000 0.460 158 R N -1.330 118.876 120.500 -0.491 0.000 2.509 158 R HA 0.282 4.625 4.340 0.006 0.000 0.297 158 R C 0.535 176.417 176.300 -0.697 0.000 0.951 158 R CA 0.858 56.560 56.100 -0.663 0.000 1.103 158 R CB 0.755 30.231 30.300 -1.373 0.000 1.283 158 R HN 0.463 nan 8.270 nan 0.000 0.534 159 G N -0.461 107.848 108.800 -0.818 0.000 2.554 159 G HA2 0.232 4.195 3.960 0.006 0.000 0.306 159 G HA3 0.232 4.195 3.960 0.006 0.000 0.306 159 G C -1.808 172.712 174.900 -0.632 0.000 1.320 159 G CA -0.562 43.956 45.100 -0.969 0.000 0.800 159 G HN -0.131 nan 8.290 nan 0.000 0.481 160 D N 0.865 121.112 120.400 -0.256 0.000 2.329 160 D HA 0.369 5.013 4.640 0.006 0.000 0.232 160 D C -0.073 176.268 176.300 0.068 0.000 1.088 160 D CA -0.090 53.921 54.000 0.019 0.000 0.835 160 D CB 2.236 43.122 40.800 0.144 0.000 1.078 160 D HN 0.093 nan 8.370 nan 0.000 0.495 161 V N 4.528 124.474 119.914 0.052 0.000 2.387 161 V HA -0.000 4.123 4.120 0.006 0.000 0.260 161 V C 0.943 177.089 176.094 0.086 0.000 1.054 161 V CA -0.119 62.187 62.300 0.010 0.000 0.967 161 V CB -0.539 31.346 31.823 0.104 0.000 1.036 161 V HN 0.435 nan 8.190 nan 0.000 0.481 162 F N 2.910 122.920 119.950 0.101 0.000 2.749 162 F HA 0.481 5.012 4.527 0.007 0.000 0.300 162 F C 0.777 176.648 175.800 0.120 0.000 1.103 162 F CA -0.528 57.540 58.000 0.113 0.000 1.342 162 F CB 0.141 39.221 39.000 0.133 0.000 1.098 162 F HN 0.344 nan 8.300 nan 0.000 0.586 163 R N 1.204 121.578 120.500 -0.211 0.000 2.533 163 R HA 0.371 4.715 4.340 0.006 0.000 0.288 163 R C -1.584 174.672 176.300 -0.073 0.000 1.039 163 R CA -0.368 55.697 56.100 -0.059 0.000 0.909 163 R CB 1.485 31.773 30.300 -0.022 0.000 1.195 163 R HN 0.305 nan 8.270 nan 0.000 0.438 164 E N 3.608 123.755 120.200 -0.089 0.000 2.768 164 E HA 0.099 4.453 4.350 0.006 0.000 0.290 164 E C -1.712 174.763 176.600 -0.208 0.000 1.100 164 E CA -0.269 55.946 56.400 -0.309 0.000 0.768 164 E CB 1.238 30.849 29.700 -0.149 0.000 1.501 164 E HN 0.608 nan 8.360 nan 0.000 0.384 165 E N 3.769 123.847 120.200 -0.203 0.000 2.171 165 E HA 0.248 4.601 4.350 0.006 0.000 0.271 165 E C -1.003 175.511 176.600 -0.144 0.000 0.916 165 E CA -0.772 55.571 56.400 -0.095 0.000 0.774 165 E CB 1.322 31.038 29.700 0.026 0.000 1.128 165 E HN 0.206 nan 8.360 nan 0.000 0.403 166 K N 3.778 124.095 120.400 -0.139 0.000 2.258 166 K HA 0.278 4.601 4.320 0.006 0.000 0.284 166 K C -0.797 175.644 176.600 -0.265 0.000 1.051 166 K CA -0.536 55.611 56.287 -0.234 0.000 0.923 166 K CB 0.828 33.179 32.500 -0.248 0.000 1.046 166 K HN 0.361 nan 8.250 nan 0.000 0.474 167 V N 1.513 121.226 119.914 -0.335 0.000 2.789 167 V HA 0.475 4.598 4.120 0.006 0.000 0.311 167 V C -1.419 174.444 176.094 -0.385 0.000 1.073 167 V CA -1.083 61.050 62.300 -0.279 0.000 0.921 167 V CB 0.996 32.732 31.823 -0.146 0.000 1.009 167 V HN 0.621 nan 8.190 nan 0.000 0.426 168 Y N 3.913 124.168 120.300 -0.074 0.000 2.323 168 Y HA 0.743 5.296 4.550 0.006 0.000 0.331 168 Y C 0.229 176.094 175.900 -0.057 0.000 1.092 168 Y CA -0.951 57.115 58.100 -0.056 0.000 1.150 168 Y CB 1.694 40.126 38.460 -0.048 0.000 1.200 168 Y HN 0.498 nan 8.280 nan 0.000 0.472 169 I N 2.462 123.097 120.570 0.108 0.000 2.509 169 I HA 0.225 4.399 4.170 0.006 0.000 0.293 169 I C 0.095 176.249 176.117 0.062 0.000 1.020 169 I CA -0.811 60.518 61.300 0.048 0.000 1.088 169 I CB 1.810 39.812 38.000 0.004 0.000 1.267 169 I HN 0.555 nan 8.210 nan 0.000 0.430 170 T N 5.059 119.636 114.554 0.039 0.000 2.919 170 T HA 0.342 4.695 4.350 0.006 0.000 0.302 170 T C 0.138 174.860 174.700 0.037 0.000 1.031 170 T CA -0.170 61.949 62.100 0.031 0.000 1.127 170 T CB 0.997 69.873 68.868 0.014 0.000 0.952 170 T HN 0.265 nan 8.240 nan 0.000 0.540 171 V N 6.951 126.886 119.914 0.035 0.000 2.328 171 V HA 0.279 4.403 4.120 0.006 0.000 0.278 171 V C -2.112 174.005 176.094 0.038 0.000 1.021 171 V CA -2.121 60.212 62.300 0.055 0.000 0.838 171 V CB 1.023 32.869 31.823 0.038 0.000 0.999 171 V HN 0.725 nan 8.190 nan 0.000 0.447 172 P HA 0.109 nan 4.420 nan 0.000 0.265 172 P C 0.848 178.088 177.300 -0.101 0.000 1.187 172 P CA 0.153 63.219 63.100 -0.056 0.000 0.766 172 P CB 0.532 32.143 31.700 -0.149 0.000 0.820 173 R N 2.861 123.293 120.500 -0.114 0.000 2.159 173 R HA -0.126 4.218 4.340 0.006 0.000 0.237 173 R C 1.951 178.158 176.300 -0.155 0.000 1.131 173 R CA 1.339 57.373 56.100 -0.110 0.000 0.982 173 R CB -0.772 29.475 30.300 -0.088 0.000 0.868 173 R HN 0.609 nan 8.270 nan 0.000 0.453 174 I N -2.776 117.636 120.570 -0.262 0.000 2.700 174 I HA -0.178 3.995 4.170 0.006 0.000 0.261 174 I C 0.659 176.593 176.117 -0.305 0.000 1.219 174 I CA 1.391 62.492 61.300 -0.331 0.000 1.463 174 I CB -0.169 37.538 38.000 -0.489 0.000 1.092 174 I HN -0.002 nan 8.210 nan 0.000 0.452 175 Y N 1.704 121.945 120.300 -0.099 0.000 2.507 175 Y HA 0.423 4.976 4.550 0.006 0.000 0.254 175 Y C 0.896 176.607 175.900 -0.315 0.000 1.171 175 Y CA -1.035 56.980 58.100 -0.143 0.000 1.238 175 Y CB -0.124 38.276 38.460 -0.099 0.000 1.148 175 Y HN 0.066 nan 8.280 nan 0.000 0.525 176 R N -0.222 120.171 120.500 -0.178 0.000 2.532 176 R HA 0.272 4.616 4.340 0.006 0.000 0.272 176 R C 0.194 176.270 176.300 -0.372 0.000 1.032 176 R CA -0.468 55.440 56.100 -0.320 0.000 1.089 176 R CB 0.661 30.871 30.300 -0.149 0.000 1.098 176 R HN 0.222 nan 8.270 nan 0.000 0.526 177 H N 0.060 119.102 119.070 -0.048 0.000 2.705 177 H HA 0.245 4.804 4.556 0.006 0.000 0.269 177 H C -0.037 175.167 175.328 -0.207 0.000 0.998 177 H CA 0.413 56.382 56.048 -0.131 0.000 1.193 177 H CB 0.627 30.292 29.762 -0.161 0.000 1.485 177 H HN 0.512 nan 8.280 nan 0.000 0.521 178 H N -0.803 118.172 119.070 -0.158 0.000 3.094 178 H HA 0.058 4.617 4.556 0.006 0.000 0.346 178 H C 0.693 175.792 175.328 -0.381 0.000 1.238 178 H CA 0.150 55.970 56.048 -0.381 0.000 1.209 178 H CB 1.877 31.156 29.762 -0.805 0.000 1.911 178 H HN 0.070 nan 8.280 nan 0.000 0.540 179 S N 1.445 117.000 115.700 -0.240 0.000 2.400 179 S HA -0.255 4.218 4.470 0.006 0.000 0.232 179 S C 1.548 176.096 174.600 -0.087 0.000 1.025 179 S CA 1.734 59.849 58.200 -0.141 0.000 0.993 179 S CB -0.467 62.678 63.200 -0.093 0.000 0.808 179 S HN 0.671 nan 8.310 nan 0.000 0.478 180 Y N 1.123 121.423 120.300 0.000 0.000 2.490 180 Y HA 0.445 4.999 4.550 0.006 0.000 0.281 180 Y C -0.092 175.827 175.900 0.032 0.000 1.174 180 Y CA -1.557 56.544 58.100 0.000 0.000 1.295 180 Y CB -0.974 37.471 38.460 -0.025 0.000 1.062 180 Y HN 0.028 nan 8.280 nan 0.000 0.522 181 D N 1.823 122.265 120.400 0.070 0.000 2.357 181 D HA 0.078 4.722 4.640 0.006 0.000 0.242 181 D C 0.164 176.508 176.300 0.074 0.000 1.153 181 D CA -0.143 53.924 54.000 0.112 0.000 0.918 181 D CB 0.753 41.572 40.800 0.030 0.000 1.181 181 D HN 0.076 nan 8.370 nan 0.000 0.435 182 R N 0.428 120.971 120.500 0.071 0.000 2.590 182 R HA 0.218 4.561 4.340 0.006 0.000 0.274 182 R C 0.567 176.877 176.300 0.016 0.000 1.061 182 R CA -0.211 55.913 56.100 0.039 0.000 1.081 182 R CB 0.372 30.700 30.300 0.046 0.000 0.984 182 R HN 0.482 nan 8.270 nan 0.000 0.448 183 A N 3.622 126.439 122.820 -0.004 0.000 2.072 183 A HA 0.031 4.355 4.320 0.006 0.000 0.216 183 A C 0.363 177.948 177.584 0.001 0.000 1.156 183 A CA 0.791 52.821 52.037 -0.011 0.000 0.701 183 A CB 0.236 19.221 19.000 -0.026 0.000 0.816 183 A HN 0.530 nan 8.150 nan 0.000 0.458 184 R N 0.197 120.702 120.500 0.010 0.000 2.502 184 R HA 0.481 4.824 4.340 0.006 0.000 0.298 184 R C -0.393 175.996 176.300 0.148 0.000 1.018 184 R CA -0.396 55.741 56.100 0.061 0.000 0.899 184 R CB 1.540 31.862 30.300 0.037 0.000 1.181 184 R HN 0.507 nan 8.270 nan 0.000 0.444 185 I N -1.692 118.955 120.570 0.129 0.000 3.211 185 I HA 0.327 4.501 4.170 0.006 0.000 0.297 185 I C 0.069 176.273 176.117 0.146 0.000 1.095 185 I CA -0.463 60.912 61.300 0.125 0.000 1.239 185 I CB 0.642 38.676 38.000 0.056 0.000 1.455 185 I HN 0.513 nan 8.210 nan 0.000 0.630 186 E N 1.384 121.613 120.200 0.048 0.000 2.175 186 E HA 0.634 4.988 4.350 0.006 0.000 0.278 186 E C -1.066 175.459 176.600 -0.126 0.000 0.969 186 E CA -0.768 55.559 56.400 -0.121 0.000 0.796 186 E CB 1.584 31.212 29.700 -0.121 0.000 1.104 186 E HN 0.794 nan 8.360 nan 0.000 0.395 187 A N 3.288 125.993 122.820 -0.192 0.000 2.346 187 A HA 0.731 5.055 4.320 0.006 0.000 0.313 187 A C -1.296 176.179 177.584 -0.183 0.000 1.140 187 A CA -0.696 51.251 52.037 -0.151 0.000 0.826 187 A CB 2.007 20.924 19.000 -0.140 0.000 1.332 187 A HN 0.453 nan 8.150 nan 0.000 0.457 188 V N 0.905 120.725 119.914 -0.157 0.000 2.760 188 V HA 0.609 4.732 4.120 0.006 0.000 0.309 188 V C -1.371 174.597 176.094 -0.209 0.000 1.077 188 V CA -0.578 61.591 62.300 -0.218 0.000 0.910 188 V CB 1.608 33.283 31.823 -0.247 0.000 1.008 188 V HN 0.728 nan 8.190 nan 0.000 0.424 189 I N 6.528 126.958 120.570 -0.234 0.000 2.354 189 I HA 0.475 4.649 4.170 0.006 0.000 0.292 189 I C -1.149 174.861 176.117 -0.178 0.000 0.989 189 I CA -0.293 60.958 61.300 -0.081 0.000 1.188 189 I CB 1.546 39.606 38.000 0.100 0.000 1.342 189 I HN 0.468 nan 8.210 nan 0.000 0.457 190 F N 3.403 123.427 119.950 0.124 0.000 2.469 190 F HA 0.690 5.219 4.527 0.004 0.000 0.332 190 F C 0.634 176.344 175.800 -0.150 0.000 1.103 190 F CA -0.720 57.266 58.000 -0.023 0.000 0.979 190 F CB 2.224 41.211 39.000 -0.021 0.000 1.137 190 F HN 0.338 nan 8.300 nan 0.000 0.463 191 G N 2.230 110.857 108.800 -0.289 0.000 2.683 191 G HA2 0.618 4.581 3.960 0.006 0.000 0.299 191 G HA3 0.618 4.581 3.960 0.006 0.000 0.299 191 G C -2.058 172.013 174.900 -1.383 0.000 1.432 191 G CA -0.672 43.844 45.100 -0.973 0.000 0.978 191 G HN 0.500 nan 8.290 nan 0.000 0.513 192 V N 1.731 121.076 119.914 -0.948 0.000 2.789 192 V HA 0.619 4.743 4.120 0.006 0.000 0.311 192 V C -0.336 175.703 176.094 -0.092 0.000 1.073 192 V CA -1.203 60.811 62.300 -0.476 0.000 0.921 192 V CB 2.041 33.577 31.823 -0.479 0.000 1.009 192 V HN 0.777 nan 8.190 nan 0.000 0.426 193 R N 3.362 123.887 120.500 0.042 0.000 2.229 193 R HA 0.361 4.704 4.340 0.006 0.000 0.332 193 R C -0.089 176.055 176.300 -0.260 0.000 0.989 193 R CA -0.265 55.668 56.100 -0.279 0.000 0.842 193 R CB 0.410 30.515 30.300 -0.325 0.000 1.119 193 R HN 0.776 nan 8.270 nan 0.000 0.456 194 N N 2.302 120.819 118.700 -0.305 0.000 2.454 194 N HA -0.078 4.665 4.740 0.006 0.000 0.260 194 N C 0.320 175.765 175.510 -0.108 0.000 1.218 194 N CA 0.670 53.639 53.050 -0.136 0.000 0.904 194 N CB 0.453 38.826 38.487 -0.191 0.000 1.065 194 N HN 0.696 nan 8.380 nan 0.000 0.462 195 H N 1.052 120.067 119.070 -0.091 0.000 2.462 195 H HA -0.030 4.530 4.556 0.006 0.000 0.292 195 H C 1.462 176.685 175.328 -0.176 0.000 1.049 195 H CA 0.805 56.778 56.048 -0.126 0.000 1.334 195 H CB 0.619 30.311 29.762 -0.116 0.000 1.404 195 H HN 0.501 nan 8.280 nan 0.000 0.544 196 S N 0.772 116.374 115.700 -0.163 0.000 2.436 196 S HA -0.083 4.391 4.470 0.006 0.000 0.208 196 S C 0.472 174.921 174.600 -0.253 0.000 1.063 196 S CA 1.172 59.167 58.200 -0.342 0.000 1.120 196 S CB -0.226 62.523 63.200 -0.752 0.000 1.053 196 S HN 0.274 nan 8.310 nan 0.000 0.407 197 F N 0.000 119.944 119.950 -0.010 0.000 2.286 197 F HA 0.000 4.530 4.527 0.005 0.000 0.279 197 F CA 0.000 57.985 58.000 -0.026 0.000 1.383 197 F CB 0.000 38.994 39.000 -0.011 0.000 1.145 197 F HN 0.000 nan 8.300 nan 0.000 0.574