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 2hlc_1_A DATA FIRST_RESID 16 DATA SEQUENCE IINGYEAYTG LFPYQAGLDI TQRRVWcGGS LIDNKWILTA AHcHDAVSVV DATA SEQUENCE VYLGSAVQYE GXXXEAVVNS ERIISHSMFN PDTYLNDVAL IKIPXHVEYT DATA SEQUENCE DNIQPIRLPE ELNNKFENIW ATVSGWGQSN TDXXXXTVIL QYTYNLVIDN DATA SEQUENCE DRcAEYPPGI IVESTIcGDT DGKSPcFGDS GGPFVLSDXX KNLLIGVVSF DATA SEQUENCE VGAGcESGKP VGFSRVTSYM DWIQQNTGIK F 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.079 176.117 -0.063 0.000 1.063 16 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 16 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 17 I N 6.114 126.647 120.570 -0.063 0.000 2.365 17 I HA 0.282 4.456 4.170 0.005 0.000 0.291 17 I C 0.807 176.898 176.117 -0.044 0.000 1.004 17 I CA -0.007 61.266 61.300 -0.045 0.000 1.311 17 I CB 0.569 38.544 38.000 -0.041 0.000 1.401 17 I HN 0.612 nan 8.210 nan 0.000 0.491 18 N N 3.766 122.444 118.700 -0.036 0.000 2.740 18 N HA -0.144 4.599 4.740 0.005 0.000 0.248 18 N C 0.315 175.786 175.510 -0.065 0.000 1.062 18 N CA 0.978 54.008 53.050 -0.034 0.000 0.704 18 N CB -1.064 37.413 38.487 -0.017 0.000 0.968 18 N HN 0.918 nan 8.380 nan 0.000 0.547 19 G N -1.331 107.412 108.800 -0.095 0.000 2.568 19 G HA2 0.560 4.524 3.960 0.005 0.000 0.293 19 G HA3 0.560 4.524 3.960 0.005 0.000 0.293 19 G C -0.973 173.839 174.900 -0.147 0.000 1.347 19 G CA -0.322 44.667 45.100 -0.185 0.000 1.039 19 G HN 0.159 nan 8.290 nan 0.000 0.523 20 Y N -0.536 119.436 120.300 -0.547 0.000 2.562 20 Y HA 0.445 4.998 4.550 0.005 0.000 0.343 20 Y C 0.182 175.912 175.900 -0.284 0.000 1.025 20 Y CA -1.105 56.731 58.100 -0.440 0.000 1.082 20 Y CB 1.805 39.916 38.460 -0.583 0.000 1.264 20 Y HN 0.533 nan 8.280 nan 0.000 0.478 21 E N 2.409 122.298 120.200 -0.518 0.000 2.313 21 E HA 0.531 4.884 4.350 0.005 0.000 0.276 21 E C -0.836 175.802 176.600 0.063 0.000 1.031 21 E CA -0.463 55.808 56.400 -0.215 0.000 0.857 21 E CB 1.068 30.611 29.700 -0.262 0.000 1.040 21 E HN 0.653 nan 8.360 nan 0.000 0.408 22 A N 3.025 125.944 122.820 0.165 0.000 2.264 22 A HA 0.528 4.851 4.320 0.005 0.000 0.304 22 A C -0.953 176.646 177.584 0.024 0.000 1.100 22 A CA -0.488 51.608 52.037 0.098 0.000 0.839 22 A CB 0.324 19.405 19.000 0.134 0.000 1.121 22 A HN 0.611 nan 8.150 nan 0.000 0.496 23 Y N -1.809 118.466 120.300 -0.042 0.000 2.587 23 Y HA 0.680 5.232 4.550 0.005 0.000 0.337 23 Y C 0.291 176.164 175.900 -0.045 0.000 1.065 23 Y CA -1.131 56.948 58.100 -0.035 0.000 1.126 23 Y CB 0.177 38.611 38.460 -0.043 0.000 1.279 23 Y HN 0.449 nan 8.280 nan 0.000 0.489 24 T N 2.092 116.741 114.554 0.159 0.000 2.867 24 T HA 0.369 4.722 4.350 0.005 0.000 0.297 24 T C 1.083 175.828 174.700 0.075 0.000 0.989 24 T CA 1.524 63.674 62.100 0.085 0.000 1.159 24 T CB -0.046 68.889 68.868 0.112 0.000 0.928 24 T HN 1.340 nan 8.240 nan 0.000 0.538 25 G N 2.207 110.972 108.800 -0.058 0.000 2.232 25 G HA2 -0.235 3.728 3.960 0.005 0.000 0.226 25 G HA3 -0.235 3.728 3.960 0.005 0.000 0.226 25 G C 0.760 175.488 174.900 -0.286 0.000 0.996 25 G CA 0.226 45.284 45.100 -0.070 0.000 0.626 25 G HN 0.653 nan 8.290 nan 0.000 0.509 26 L N 0.044 120.847 121.223 -0.700 0.000 2.027 26 L HA 0.455 4.798 4.340 0.005 0.000 0.206 26 L C 0.875 177.108 176.870 -1.061 0.000 1.074 26 L CA 1.773 55.927 54.840 -1.142 0.000 0.745 26 L CB -0.315 40.662 42.059 -1.804 0.000 0.898 26 L HN 0.186 nan 8.230 nan 0.000 0.433 27 F N 0.953 120.611 119.950 -0.487 0.000 2.449 27 F HA 0.409 4.939 4.527 0.005 0.000 0.344 27 F C -1.507 173.904 175.800 -0.647 0.000 1.180 27 F CA -2.354 55.230 58.000 -0.694 0.000 1.209 27 F CB 0.140 38.689 39.000 -0.751 0.000 1.440 27 F HN 0.024 nan 8.300 nan 0.000 0.526 28 P HA -0.191 nan 4.420 nan 0.000 0.225 28 P C 0.858 178.122 177.300 -0.059 0.000 1.148 28 P CA 1.364 64.393 63.100 -0.118 0.000 0.779 28 P CB -0.203 31.476 31.700 -0.034 0.000 0.780 29 Y N -1.411 118.920 120.300 0.052 0.000 2.482 29 Y HA 0.381 4.934 4.550 0.005 0.000 0.270 29 Y C 1.197 177.142 175.900 0.075 0.000 1.152 29 Y CA -1.091 57.034 58.100 0.042 0.000 1.292 29 Y CB -1.326 37.142 38.460 0.014 0.000 1.070 29 Y HN -0.153 nan 8.280 nan 0.000 0.528 30 Q N 2.537 122.214 119.800 -0.205 0.000 2.311 30 Q HA 0.500 4.843 4.340 0.005 0.000 0.272 30 Q C -0.745 175.356 176.000 0.168 0.000 1.012 30 Q CA 0.180 55.972 55.803 -0.017 0.000 0.891 30 Q CB 0.870 29.515 28.738 -0.156 0.000 1.201 30 Q HN 0.477 nan 8.270 nan 0.000 0.391 31 A N 3.111 126.060 122.820 0.214 0.000 2.350 31 A HA 0.822 5.145 4.320 0.005 0.000 0.324 31 A C -0.227 177.520 177.584 0.272 0.000 1.118 31 A CA -0.209 51.954 52.037 0.211 0.000 0.783 31 A CB 1.450 20.518 19.000 0.114 0.000 1.236 31 A HN 0.818 nan 8.150 nan 0.000 0.457 32 G N 0.736 109.644 108.800 0.179 0.000 2.416 32 G HA2 0.573 4.536 3.960 0.005 0.000 0.324 32 G HA3 0.573 4.536 3.960 0.005 0.000 0.324 32 G C -0.917 173.674 174.900 -0.515 0.000 1.194 32 G CA -0.459 44.559 45.100 -0.137 0.000 0.922 32 G HN 0.638 nan 8.290 nan 0.000 0.467 33 L N 2.280 122.830 121.223 -1.123 0.000 2.319 33 L HA 0.347 4.690 4.340 0.005 0.000 0.281 33 L C -1.000 175.358 176.870 -0.853 0.000 1.005 33 L CA -0.949 53.445 54.840 -0.744 0.000 0.828 33 L CB 2.147 43.923 42.059 -0.471 0.000 1.227 33 L HN 0.412 nan 8.230 nan 0.000 0.415 34 D N 4.628 124.859 120.400 -0.281 0.000 2.443 34 D HA 0.446 5.090 4.640 0.005 0.000 0.221 34 D C -0.570 175.753 176.300 0.037 0.000 1.097 34 D CA -0.102 53.956 54.000 0.097 0.000 0.865 34 D CB 0.733 41.828 40.800 0.491 0.000 1.034 34 D HN 0.280 nan 8.370 nan 0.000 0.511 35 I N 2.830 123.407 120.570 0.013 0.000 2.359 35 I HA 0.284 4.457 4.170 0.005 0.000 0.294 35 I C 0.686 176.820 176.117 0.028 0.000 0.987 35 I CA -0.476 60.819 61.300 -0.009 0.000 1.225 35 I CB 1.935 39.903 38.000 -0.053 0.000 1.366 35 I HN 0.178 nan 8.210 nan 0.000 0.466 36 T N 4.121 118.683 114.554 0.013 0.000 2.952 36 T HA 0.200 4.553 4.350 0.005 0.000 0.286 36 T C 0.755 175.453 174.700 -0.004 0.000 1.024 36 T CA -0.600 61.510 62.100 0.017 0.000 1.029 36 T CB 1.538 70.417 68.868 0.018 0.000 1.094 36 T HN 0.528 nan 8.240 nan 0.000 0.515 37 Q N 0.035 119.840 119.800 0.009 0.000 2.515 37 Q HA 0.051 4.394 4.340 0.005 0.000 0.212 37 Q C 0.455 176.465 176.000 0.018 0.000 0.970 37 Q CA 0.567 56.378 55.803 0.012 0.000 0.941 37 Q CB 0.127 28.872 28.738 0.011 0.000 0.998 37 Q HN 0.270 nan 8.270 nan 0.000 0.518 38 R N 0.989 121.501 120.500 0.020 0.000 2.582 38 R HA 0.310 4.653 4.340 0.005 0.000 0.271 38 R C -0.106 176.219 176.300 0.041 0.000 1.078 38 R CA -0.269 55.850 56.100 0.031 0.000 1.127 38 R CB 0.601 30.921 30.300 0.033 0.000 1.038 38 R HN -0.097 nan 8.270 nan 0.000 0.500 39 R N 1.354 121.890 120.500 0.059 0.000 2.265 39 R HA 0.319 4.662 4.340 0.005 0.000 0.328 39 R C -1.256 175.117 176.300 0.121 0.000 0.969 39 R CA -0.345 55.809 56.100 0.090 0.000 0.832 39 R CB 1.182 31.540 30.300 0.097 0.000 1.139 39 R HN 0.322 nan 8.270 nan 0.000 0.457 40 V N 4.285 124.275 119.914 0.127 0.000 2.815 40 V HA 0.500 4.624 4.120 0.005 0.000 0.314 40 V C -0.790 175.431 176.094 0.211 0.000 1.064 40 V CA -0.954 61.436 62.300 0.150 0.000 0.952 40 V CB 1.952 33.825 31.823 0.083 0.000 1.020 40 V HN 0.717 nan 8.190 nan 0.000 0.439 41 W N 3.706 125.039 121.300 0.056 0.000 2.632 41 W HA 0.684 5.347 4.660 0.005 0.000 0.328 41 W C -1.279 175.260 176.519 0.033 0.000 1.044 41 W CA -0.469 56.892 57.345 0.028 0.000 1.225 41 W CB 1.801 31.266 29.460 0.009 0.000 1.396 41 W HN 0.623 nan 8.180 nan 0.000 0.499 42 c N 2.541 120.718 118.600 -0.705 0.000 3.241 42 c HA 0.779 5.352 4.570 0.005 0.000 0.312 42 c C 0.743 174.521 174.090 -0.520 0.000 1.350 42 c CA -0.383 55.719 56.329 -0.378 0.000 1.415 42 c CB 1.463 43.819 42.510 -0.258 0.000 1.770 42 c HN 0.823 nan 8.230 nan 0.000 0.466 43 G N -0.207 108.522 108.800 -0.119 0.000 2.531 43 G HA2 0.796 4.759 3.960 0.005 0.000 0.313 43 G HA3 0.796 4.759 3.960 0.005 0.000 0.313 43 G C -0.347 174.537 174.900 -0.027 0.000 1.238 43 G CA 0.152 45.267 45.100 0.025 0.000 0.994 43 G HN 1.343 nan 8.290 nan 0.000 0.493 44 G N -1.752 107.077 108.800 0.047 0.000 2.559 44 G HA2 0.527 4.490 3.960 0.005 0.000 0.291 44 G HA3 0.527 4.490 3.960 0.005 0.000 0.291 44 G C -1.360 173.607 174.900 0.112 0.000 1.424 44 G CA -0.322 44.806 45.100 0.047 0.000 0.786 44 G HN 0.826 nan 8.290 nan 0.000 0.485 45 S N -0.611 115.160 115.700 0.117 0.000 2.532 45 S HA 0.507 4.980 4.470 0.005 0.000 0.299 45 S C -0.778 173.914 174.600 0.153 0.000 1.105 45 S CA -0.494 57.805 58.200 0.165 0.000 1.018 45 S CB 1.697 64.965 63.200 0.114 0.000 1.021 45 S HN 0.739 nan 8.310 nan 0.000 0.483 46 L N 5.088 126.423 121.223 0.186 0.000 2.315 46 L HA 0.438 4.782 4.340 0.005 0.000 0.283 46 L C 0.475 177.441 176.870 0.159 0.000 1.089 46 L CA 0.278 55.225 54.840 0.179 0.000 0.833 46 L CB -0.071 42.097 42.059 0.182 0.000 1.170 46 L HN 0.809 nan 8.230 nan 0.000 0.442 47 I N 0.182 120.862 120.570 0.183 0.000 4.139 47 I HA 0.533 4.707 4.170 0.005 0.000 0.335 47 I C -0.192 176.119 176.117 0.323 0.000 1.327 47 I CA -0.165 61.228 61.300 0.156 0.000 1.112 47 I CB 0.410 38.427 38.000 0.028 0.000 1.058 47 I HN 0.588 nan 8.210 nan 0.000 0.396 48 D N -0.491 120.139 120.400 0.384 0.000 2.694 48 D HA 0.184 4.828 4.640 0.005 0.000 0.260 48 D C 0.099 176.602 176.300 0.339 0.000 1.250 48 D CA -0.577 53.692 54.000 0.449 0.000 0.763 48 D CB 0.794 41.912 40.800 0.530 0.000 1.311 48 D HN -0.132 nan 8.370 nan 0.000 0.420 49 N N 0.270 119.050 118.700 0.134 0.000 2.348 49 N HA -0.104 4.639 4.740 0.005 0.000 0.185 49 N C 0.366 175.753 175.510 -0.206 0.000 1.019 49 N CA 0.989 53.875 53.050 -0.273 0.000 0.880 49 N CB 0.153 38.118 38.487 -0.869 0.000 0.965 49 N HN 0.369 nan 8.380 nan 0.000 0.437 50 K N -1.201 119.156 120.400 -0.072 0.000 2.438 50 K HA 0.147 4.470 4.320 0.005 0.000 0.205 50 K C -0.751 175.561 176.600 -0.481 0.000 1.033 50 K CA -0.139 55.979 56.287 -0.281 0.000 1.089 50 K CB 0.611 32.895 32.500 -0.361 0.000 0.857 50 K HN 0.044 nan 8.250 nan 0.000 0.522 51 W N 1.070 122.406 121.300 0.061 0.000 2.998 51 W HA 0.446 5.109 4.660 0.004 0.000 0.335 51 W C -0.764 175.798 176.519 0.072 0.000 1.110 51 W CA -0.749 56.639 57.345 0.071 0.000 1.230 51 W CB 1.201 30.725 29.460 0.108 0.000 1.405 51 W HN -0.259 nan 8.180 nan 0.000 0.493 52 I N 4.115 124.872 120.570 0.312 0.000 2.474 52 I HA 0.374 4.547 4.170 0.005 0.000 0.294 52 I C -0.782 175.457 176.117 0.204 0.000 1.005 52 I CA -1.167 60.251 61.300 0.197 0.000 1.113 52 I CB 1.452 39.514 38.000 0.103 0.000 1.289 52 I HN 0.263 nan 8.210 nan 0.000 0.436 53 L N 5.922 127.231 121.223 0.144 0.000 2.296 53 L HA 0.709 5.053 4.340 0.005 0.000 0.286 53 L C -0.058 176.852 176.870 0.067 0.000 1.023 53 L CA 0.640 55.550 54.840 0.116 0.000 0.812 53 L CB 1.582 43.686 42.059 0.075 0.000 1.223 53 L HN 0.801 nan 8.230 nan 0.000 0.421 54 T N 3.008 117.586 114.554 0.040 0.000 2.618 54 T HA 0.845 5.198 4.350 0.005 0.000 0.293 54 T C -1.267 173.386 174.700 -0.078 0.000 1.093 54 T CA -0.034 62.051 62.100 -0.025 0.000 1.061 54 T CB 1.111 69.947 68.868 -0.054 0.000 1.498 54 T HN 0.856 nan 8.240 nan 0.000 0.494 55 A N 0.349 123.076 122.820 -0.155 0.000 2.306 55 A HA 0.753 5.076 4.320 0.005 0.000 0.314 55 A C 1.389 178.792 177.584 -0.303 0.000 1.164 55 A CA 0.188 52.093 52.037 -0.221 0.000 0.822 55 A CB 0.521 19.371 19.000 -0.249 0.000 1.130 55 A HN 1.161 nan 8.150 nan 0.000 0.496 56 A N 1.131 123.712 122.820 -0.398 0.000 1.972 56 A HA -0.151 4.172 4.320 0.005 0.000 0.219 56 A C 1.798 179.042 177.584 -0.566 0.000 1.169 56 A CA 1.795 53.497 52.037 -0.558 0.000 0.635 56 A CB -1.018 17.411 19.000 -0.952 0.000 0.810 56 A HN 1.099 nan 8.150 nan 0.000 0.446 57 H N -1.717 117.010 119.070 -0.573 0.000 2.518 57 H HA -0.083 4.476 4.556 0.005 0.000 0.289 57 H C 1.550 176.957 175.328 0.132 0.000 1.051 57 H CA 1.465 57.467 56.048 -0.077 0.000 1.280 57 H CB -0.794 29.058 29.762 0.151 0.000 1.380 57 H HN 0.397 nan 8.280 nan 0.000 0.566 58 c N 1.395 119.782 118.600 -0.355 0.000 2.539 58 c HA 0.029 4.602 4.570 0.005 0.000 0.271 58 c C 1.390 175.408 174.090 -0.121 0.000 1.412 58 c CA 0.868 57.048 56.329 -0.248 0.000 1.729 58 c CB -1.963 40.356 42.510 -0.319 0.000 1.739 58 c HN 1.043 nan 8.230 nan 0.000 0.570 59 H N -0.069 118.975 119.070 -0.043 0.000 4.723 59 H HA -0.255 4.304 4.556 0.005 0.000 0.103 59 H C 0.231 175.597 175.328 0.064 0.000 0.619 59 H CA 1.968 58.032 56.048 0.027 0.000 1.203 59 H CB -1.903 27.912 29.762 0.087 0.000 0.604 59 H HN 0.530 nan 8.280 nan 0.000 0.623 60 D N 0.957 121.062 120.400 -0.491 0.000 2.571 60 D HA 0.557 5.200 4.640 0.005 0.000 0.239 60 D C 0.720 176.926 176.300 -0.156 0.000 1.267 60 D CA 0.207 54.040 54.000 -0.278 0.000 0.823 60 D CB -0.011 40.577 40.800 -0.353 0.000 1.056 60 D HN 0.843 nan 8.370 nan 0.000 0.494 61 A N 0.002 122.749 122.820 -0.121 0.000 2.371 61 A HA 0.460 4.783 4.320 0.005 0.000 0.257 61 A C 1.108 178.671 177.584 -0.036 0.000 1.089 61 A CA -0.489 51.507 52.037 -0.070 0.000 0.794 61 A CB 1.204 20.167 19.000 -0.062 0.000 1.029 61 A HN 0.043 nan 8.150 nan 0.000 0.488 62 V N 1.094 120.993 119.914 -0.025 0.000 2.788 62 V HA 0.123 4.246 4.120 0.005 0.000 0.241 62 V C 0.940 177.026 176.094 -0.015 0.000 1.083 62 V CA 1.765 64.057 62.300 -0.013 0.000 1.103 62 V CB 0.059 31.877 31.823 -0.008 0.000 0.800 62 V HN 1.105 nan 8.190 nan 0.000 0.476 63 S N -1.277 114.412 115.700 -0.019 0.000 2.570 63 S HA 0.775 5.248 4.470 0.005 0.000 0.270 63 S C -1.336 173.246 174.600 -0.030 0.000 1.149 63 S CA -0.626 57.560 58.200 -0.024 0.000 0.837 63 S CB 2.446 65.634 63.200 -0.019 0.000 1.124 63 S HN -0.052 nan 8.310 nan 0.000 0.465 64 V N 1.173 121.060 119.914 -0.045 0.000 2.733 64 V HA 0.550 4.673 4.120 0.005 0.000 0.306 64 V C -0.850 175.195 176.094 -0.083 0.000 1.084 64 V CA -0.715 61.548 62.300 -0.062 0.000 0.905 64 V CB 1.862 33.637 31.823 -0.079 0.000 1.010 64 V HN 0.871 nan 8.190 nan 0.000 0.424 65 V N 5.018 124.882 119.914 -0.083 0.000 2.370 65 V HA 0.431 4.554 4.120 0.005 0.000 0.279 65 V C -0.064 175.883 176.094 -0.246 0.000 1.029 65 V CA -0.525 61.675 62.300 -0.166 0.000 0.870 65 V CB 1.748 33.493 31.823 -0.130 0.000 0.984 65 V HN 0.628 nan 8.190 nan 0.000 0.451 66 V N 6.046 125.785 119.914 -0.291 0.000 2.370 66 V HA 0.409 4.532 4.120 0.005 0.000 0.279 66 V C -0.773 175.135 176.094 -0.310 0.000 1.029 66 V CA -0.631 61.534 62.300 -0.225 0.000 0.870 66 V CB 1.015 32.762 31.823 -0.128 0.000 0.984 66 V HN 0.715 nan 8.190 nan 0.000 0.451 67 Y N 5.528 125.797 120.300 -0.052 0.000 2.331 67 Y HA 0.735 5.288 4.550 0.005 0.000 0.338 67 Y C 0.004 175.933 175.900 0.048 0.000 0.992 67 Y CA -0.547 57.553 58.100 0.000 0.000 1.121 67 Y CB 1.499 39.949 38.460 -0.018 0.000 1.184 67 Y HN 0.433 nan 8.280 nan 0.000 0.469 68 L N 1.434 122.775 121.223 0.197 0.000 2.409 68 L HA 0.701 5.044 4.340 0.005 0.000 0.262 68 L C 0.540 177.509 176.870 0.164 0.000 0.992 68 L CA -0.874 54.069 54.840 0.172 0.000 0.817 68 L CB 2.420 44.549 42.059 0.117 0.000 1.350 68 L HN 0.810 nan 8.230 nan 0.000 0.411 69 G N 1.035 109.926 108.800 0.153 0.000 2.132 69 G HA2 -0.218 3.746 3.960 0.005 0.000 0.234 69 G HA3 -0.218 3.746 3.960 0.005 0.000 0.234 69 G C -0.087 174.893 174.900 0.134 0.000 0.989 69 G CA 0.335 45.510 45.100 0.125 0.000 0.676 69 G HN 0.689 nan 8.290 nan 0.000 0.522 70 S N -1.518 114.290 115.700 0.181 0.000 2.533 70 S HA 0.755 5.228 4.470 0.005 0.000 0.271 70 S C 0.911 175.678 174.600 0.280 0.000 1.143 70 S CA 0.557 58.868 58.200 0.185 0.000 0.891 70 S CB 1.365 64.662 63.200 0.162 0.000 1.105 70 S HN 1.632 nan 8.310 nan 0.000 0.468 71 A N 3.032 125.987 122.820 0.225 0.000 2.119 71 A HA 0.317 4.640 4.320 0.005 0.000 0.216 71 A C 0.539 178.378 177.584 0.425 0.000 1.152 71 A CA 0.611 52.809 52.037 0.267 0.000 0.708 71 A CB -0.273 18.803 19.000 0.126 0.000 0.805 71 A HN 0.736 nan 8.150 nan 0.000 0.460 72 V N 1.451 121.530 119.914 0.275 0.000 2.488 72 V HA 0.096 4.220 4.120 0.005 0.000 0.277 72 V C 0.513 176.595 176.094 -0.020 0.000 1.046 72 V CA -0.457 61.946 62.300 0.170 0.000 0.986 72 V CB 0.910 32.775 31.823 0.070 0.000 0.989 72 V HN 0.627 nan 8.190 nan 0.000 0.475 73 Q N 3.146 122.785 119.800 -0.268 0.000 2.361 73 Q HA 0.038 4.381 4.340 0.005 0.000 0.276 73 Q C -0.305 175.271 176.000 -0.708 0.000 1.022 73 Q CA 0.087 55.259 55.803 -1.052 0.000 0.898 73 Q CB 0.082 28.067 28.738 -1.255 0.000 1.246 73 Q HN 0.735 nan 8.270 nan 0.000 0.410 74 Y N -0.142 119.556 120.300 -1.004 0.000 4.409 74 Y HA -0.299 4.254 4.550 0.006 0.000 0.228 74 Y C -0.457 175.012 175.900 -0.717 0.000 1.108 74 Y CA 1.247 58.667 58.100 -1.134 0.000 1.955 74 Y CB -1.402 36.702 38.460 -0.593 0.000 1.615 74 Y HN 0.612 nan 8.280 nan 0.000 0.665 75 E N -0.864 119.120 120.200 -0.359 0.000 2.393 75 E HA 0.789 5.142 4.350 0.005 0.000 0.273 75 E C 0.436 177.149 176.600 0.188 0.000 0.918 75 E CA -0.398 56.022 56.400 0.032 0.000 0.773 75 E CB 2.637 32.354 29.700 0.028 0.000 1.275 75 E HN 0.212 nan 8.360 nan 0.000 0.451 81 A N 1.242 124.109 122.820 0.079 0.000 2.398 81 A HA 0.661 4.985 4.320 0.005 0.000 0.301 81 A C -1.158 176.432 177.584 0.011 0.000 1.041 81 A CA -0.436 51.626 52.037 0.040 0.000 0.711 81 A CB 1.919 20.941 19.000 0.036 0.000 1.240 81 A HN 0.000 nan 8.150 nan 0.000 0.420 82 V N 3.532 123.419 119.914 -0.045 0.000 2.409 82 V HA 0.605 4.728 4.120 0.005 0.000 0.290 82 V C -0.133 175.861 176.094 -0.166 0.000 1.017 82 V CA -0.430 61.763 62.300 -0.179 0.000 0.841 82 V CB 1.127 32.844 31.823 -0.177 0.000 1.003 82 V HN 1.213 nan 8.190 nan 0.000 0.426 83 V N 2.045 121.845 119.914 -0.190 0.000 3.102 83 V HA 0.752 4.875 4.120 0.005 0.000 0.312 83 V C -0.626 175.373 176.094 -0.159 0.000 1.135 83 V CA -0.975 61.241 62.300 -0.141 0.000 1.022 83 V CB 2.477 34.238 31.823 -0.103 0.000 1.056 83 V HN 0.662 nan 8.190 nan 0.000 0.436 84 N N 1.357 119.984 118.700 -0.120 0.000 2.473 84 N HA 0.589 5.332 4.740 0.005 0.000 0.291 84 N C -0.084 175.365 175.510 -0.102 0.000 1.083 84 N CA -0.145 52.840 53.050 -0.108 0.000 0.951 84 N CB 1.528 39.966 38.487 -0.082 0.000 1.164 84 N HN 1.081 nan 8.380 nan 0.000 0.480 85 S N 0.310 115.953 115.700 -0.094 0.000 2.560 85 S HA 0.078 4.551 4.470 0.005 0.000 0.284 85 S C 0.529 175.076 174.600 -0.089 0.000 1.327 85 S CA -0.210 57.935 58.200 -0.093 0.000 1.055 85 S CB 1.004 64.162 63.200 -0.070 0.000 0.868 85 S HN 0.609 nan 8.310 nan 0.000 0.506 86 E N 0.971 121.103 120.200 -0.113 0.000 2.251 86 E HA 0.167 4.520 4.350 0.005 0.000 0.194 86 E C 0.767 177.322 176.600 -0.076 0.000 0.964 86 E CA 0.161 56.501 56.400 -0.101 0.000 0.868 86 E CB 0.370 29.988 29.700 -0.138 0.000 0.828 86 E HN 0.724 nan 8.360 nan 0.000 0.481 87 R N 0.424 120.877 120.500 -0.078 0.000 2.629 87 R HA 0.418 4.762 4.340 0.005 0.000 0.266 87 R C -1.944 174.369 176.300 0.022 0.000 1.051 87 R CA -0.434 55.654 56.100 -0.020 0.000 0.895 87 R CB 1.263 31.558 30.300 -0.008 0.000 1.246 87 R HN -0.097 nan 8.270 nan 0.000 0.459 88 I N 4.896 125.501 120.570 0.059 0.000 2.436 88 I HA 0.405 4.578 4.170 0.005 0.000 0.289 88 I C -0.431 175.768 176.117 0.137 0.000 1.010 88 I CA -0.722 60.633 61.300 0.092 0.000 1.098 88 I CB 2.039 40.072 38.000 0.055 0.000 1.266 88 I HN 0.462 nan 8.210 nan 0.000 0.434 89 I N 5.143 125.832 120.570 0.198 0.000 2.464 89 I HA 0.208 4.381 4.170 0.005 0.000 0.277 89 I C 0.070 176.383 176.117 0.327 0.000 1.040 89 I CA -0.127 61.307 61.300 0.224 0.000 1.153 89 I CB 1.471 39.573 38.000 0.170 0.000 1.274 89 I HN 0.465 nan 8.210 nan 0.000 0.469 90 S N 4.589 120.449 115.700 0.266 0.000 2.562 90 S HA 0.207 4.680 4.470 0.005 0.000 0.275 90 S C 0.027 174.821 174.600 0.322 0.000 1.281 90 S CA -0.388 57.952 58.200 0.235 0.000 1.045 90 S CB 0.484 63.778 63.200 0.157 0.000 0.962 90 S HN 0.498 nan 8.310 nan 0.000 0.503 91 H N 3.194 122.302 119.070 0.063 0.000 3.125 91 H HA 0.007 4.566 4.556 0.005 0.000 0.310 91 H C 1.584 176.991 175.328 0.131 0.000 0.980 91 H CA 1.088 57.108 56.048 -0.047 0.000 1.422 91 H CB 0.758 30.177 29.762 -0.571 0.000 1.432 91 H HN 0.804 nan 8.280 nan 0.000 0.577 92 S N 4.209 120.066 115.700 0.263 0.000 2.419 92 S HA -0.118 4.356 4.470 0.005 0.000 0.233 92 S C 1.486 176.266 174.600 0.299 0.000 1.016 92 S CA 0.680 59.036 58.200 0.261 0.000 0.974 92 S CB 0.151 63.458 63.200 0.178 0.000 0.786 92 S HN 0.548 nan 8.310 nan 0.000 0.492 93 M N 1.285 121.175 119.600 0.483 0.000 2.549 93 M HA 0.425 4.908 4.480 0.005 0.000 0.273 93 M C -0.114 176.248 176.300 0.103 0.000 1.213 93 M CA -0.906 54.544 55.300 0.250 0.000 0.976 93 M CB -1.307 31.435 32.600 0.237 0.000 1.457 93 M HN 0.366 nan 8.290 nan 0.000 0.485 94 F N 2.706 122.658 119.950 0.003 0.000 2.578 94 F HA 0.191 4.722 4.527 0.005 0.000 0.376 94 F C 0.287 176.033 175.800 -0.091 0.000 1.085 94 F CA -0.146 57.791 58.000 -0.104 0.000 1.260 94 F CB 0.316 39.275 39.000 -0.067 0.000 1.095 94 F HN 0.110 nan 8.300 nan 0.000 0.573 95 N N 8.093 126.353 118.700 -0.734 0.000 2.518 95 N HA 0.348 5.091 4.740 0.005 0.000 0.254 95 N C -2.303 172.554 175.510 -1.088 0.000 0.979 95 N CA -2.375 50.233 53.050 -0.738 0.000 0.930 95 N CB 1.823 40.077 38.487 -0.388 0.000 1.152 95 N HN 0.252 nan 8.380 nan 0.000 0.505 96 P HA -0.064 nan 4.420 nan 0.000 0.218 96 P C 0.386 177.394 177.300 -0.487 0.000 1.148 96 P CA 1.083 63.721 63.100 -0.770 0.000 0.822 96 P CB 0.488 31.910 31.700 -0.462 0.000 0.784 97 D N -1.549 118.565 120.400 -0.477 0.000 2.194 97 D HA -0.055 4.588 4.640 0.005 0.000 0.204 97 D C 1.618 177.510 176.300 -0.679 0.000 0.964 97 D CA 1.791 55.518 54.000 -0.456 0.000 0.846 97 D CB -0.334 40.276 40.800 -0.316 0.000 0.962 97 D HN 0.317 nan 8.370 nan 0.000 0.490 98 T N -3.453 110.697 114.554 -0.674 0.000 3.010 98 T HA 0.061 4.415 4.350 0.005 0.000 0.257 98 T C 0.711 174.968 174.700 -0.739 0.000 1.020 98 T CA -0.340 61.327 62.100 -0.721 0.000 0.938 98 T CB -0.119 68.522 68.868 -0.378 0.000 1.049 98 T HN 0.187 nan 8.240 nan 0.000 0.522 99 Y N -1.005 119.141 120.300 -0.257 0.000 4.841 99 Y HA -0.184 4.369 4.550 0.005 0.000 0.242 99 Y C 0.360 176.278 175.900 0.029 0.000 1.002 99 Y CA -0.332 57.733 58.100 -0.059 0.000 2.011 99 Y CB -2.598 35.798 38.460 -0.107 0.000 1.554 99 Y HN 0.395 nan 8.280 nan 0.000 0.618 100 L N 2.826 124.044 121.223 -0.008 0.000 2.490 100 L HA 0.235 4.578 4.340 0.005 0.000 0.274 100 L C 0.863 177.760 176.870 0.046 0.000 1.201 100 L CA 0.196 55.047 54.840 0.018 0.000 0.869 100 L CB 0.217 42.232 42.059 -0.073 0.000 1.123 100 L HN 0.314 nan 8.230 nan 0.000 0.484 101 N N 2.548 121.256 118.700 0.014 0.000 2.738 101 N HA -0.235 4.509 4.740 0.005 0.000 0.249 101 N C -0.541 174.819 175.510 -0.251 0.000 1.047 101 N CA 1.075 53.955 53.050 -0.284 0.000 0.707 101 N CB -1.245 36.854 38.487 -0.648 0.000 0.937 101 N HN 0.709 nan 8.380 nan 0.000 0.545 102 D N 0.903 121.236 120.400 -0.113 0.000 2.713 102 D HA 0.286 4.930 4.640 0.005 0.000 0.229 102 D C -0.168 175.934 176.300 -0.330 0.000 1.136 102 D CA -0.271 53.667 54.000 -0.103 0.000 1.010 102 D CB -0.041 40.862 40.800 0.172 0.000 1.084 102 D HN 0.247 nan 8.370 nan 0.000 0.495 103 V N -1.122 118.490 119.914 -0.504 0.000 3.007 103 V HA 1.020 5.143 4.120 0.005 0.000 0.311 103 V C -0.610 175.291 176.094 -0.321 0.000 1.120 103 V CA -1.117 60.904 62.300 -0.464 0.000 0.980 103 V CB 1.486 32.875 31.823 -0.723 0.000 1.033 103 V HN 0.246 nan 8.190 nan 0.000 0.429 104 A N 3.141 125.930 122.820 -0.052 0.000 2.612 104 A HA 0.909 5.232 4.320 0.005 0.000 0.293 104 A C -1.584 176.171 177.584 0.285 0.000 1.075 104 A CA -0.706 51.440 52.037 0.183 0.000 0.680 104 A CB 1.788 20.818 19.000 0.049 0.000 1.279 104 A HN 1.060 nan 8.150 nan 0.000 0.411 105 L N 1.795 123.235 121.223 0.360 0.000 2.346 105 L HA 0.608 4.951 4.340 0.005 0.000 0.274 105 L C -0.978 176.089 176.870 0.328 0.000 1.007 105 L CA -0.739 54.301 54.840 0.333 0.000 0.818 105 L CB 1.824 44.033 42.059 0.250 0.000 1.284 105 L HN 0.509 nan 8.230 nan 0.000 0.424 106 I N 2.809 123.562 120.570 0.305 0.000 2.389 106 I HA 0.320 4.493 4.170 0.005 0.000 0.288 106 I C -0.089 176.064 176.117 0.059 0.000 0.999 106 I CA -0.596 60.793 61.300 0.149 0.000 1.129 106 I CB 1.628 39.657 38.000 0.048 0.000 1.288 106 I HN 0.584 nan 8.210 nan 0.000 0.444 107 K N 7.600 127.884 120.400 -0.194 0.000 2.234 107 K HA 0.679 5.003 4.320 0.005 0.000 0.282 107 K C -0.675 175.675 176.600 -0.416 0.000 1.039 107 K CA -0.364 55.480 56.287 -0.739 0.000 0.928 107 K CB 1.155 33.120 32.500 -0.891 0.000 1.039 107 K HN 0.686 nan 8.250 nan 0.000 0.470 108 I N 0.857 121.172 120.570 -0.425 0.000 3.042 108 I HA 0.600 4.773 4.170 0.005 0.000 0.310 108 I C -2.707 173.270 176.117 -0.234 0.000 1.117 108 I CA -3.324 57.827 61.300 -0.248 0.000 1.003 108 I CB 2.012 39.915 38.000 -0.163 0.000 1.228 108 I HN 0.431 nan 8.210 nan 0.000 0.443 112 V N 4.883 124.568 119.914 -0.381 0.000 2.417 112 V HA 0.251 4.374 4.120 0.005 0.000 0.291 112 V C 0.280 176.164 176.094 -0.349 0.000 1.024 112 V CA -0.691 61.489 62.300 -0.200 0.000 0.861 112 V CB 1.588 33.358 31.823 -0.088 0.000 0.985 112 V HN 0.764 nan 8.190 nan 0.000 0.436 113 E N 2.972 123.111 120.200 -0.101 0.000 2.338 113 E HA 0.255 4.608 4.350 0.005 0.000 0.272 113 E C -1.111 175.493 176.600 0.007 0.000 1.029 113 E CA -0.400 55.950 56.400 -0.083 0.000 0.872 113 E CB 0.728 30.459 29.700 0.052 0.000 1.015 113 E HN 0.521 nan 8.360 nan 0.000 0.417 114 Y N 1.509 121.827 120.300 0.030 0.000 2.480 114 Y HA 0.056 4.608 4.550 0.004 0.000 0.338 114 Y C 1.257 177.184 175.900 0.045 0.000 1.220 114 Y CA -0.291 57.831 58.100 0.037 0.000 1.430 114 Y CB 0.520 39.007 38.460 0.046 0.000 1.311 114 Y HN 0.510 nan 8.280 nan 0.000 0.575 115 T N -2.874 111.812 114.554 0.220 0.000 2.590 115 T HA 0.292 4.645 4.350 0.005 0.000 0.282 115 T C 0.348 175.108 174.700 0.099 0.000 0.989 115 T CA -0.683 61.496 62.100 0.133 0.000 1.091 115 T CB 1.072 70.003 68.868 0.105 0.000 1.460 115 T HN 0.257 nan 8.240 nan 0.000 0.499 116 D N 0.557 121.001 120.400 0.074 0.000 2.219 116 D HA 0.046 4.690 4.640 0.005 0.000 0.205 116 D C 1.216 177.543 176.300 0.046 0.000 0.970 116 D CA 0.891 54.925 54.000 0.056 0.000 0.851 116 D CB -0.106 40.724 40.800 0.051 0.000 0.943 116 D HN 0.430 nan 8.370 nan 0.000 0.488 117 N N -0.346 118.387 118.700 0.056 0.000 2.205 117 N HA 0.154 4.898 4.740 0.005 0.000 0.201 117 N C -0.118 175.423 175.510 0.051 0.000 1.128 117 N CA 0.045 53.122 53.050 0.046 0.000 0.867 117 N CB 1.756 40.279 38.487 0.061 0.000 0.996 117 N HN 0.191 nan 8.380 nan 0.000 0.503 118 I N 1.438 122.052 120.570 0.074 0.000 2.476 118 I HA 0.249 4.422 4.170 0.005 0.000 0.281 118 I C -0.781 175.375 176.117 0.065 0.000 1.040 118 I CA -0.452 60.907 61.300 0.097 0.000 1.094 118 I CB 1.332 39.420 38.000 0.148 0.000 1.219 118 I HN -0.311 nan 8.210 nan 0.000 0.450 119 Q N 6.949 126.731 119.800 -0.031 0.000 2.421 119 Q HA 0.554 4.897 4.340 0.005 0.000 0.280 119 Q C -2.691 173.178 176.000 -0.218 0.000 1.085 119 Q CA -1.678 53.976 55.803 -0.248 0.000 0.807 119 Q CB 3.481 32.149 28.738 -0.116 0.000 1.405 119 Q HN 0.244 nan 8.270 nan 0.000 0.419 120 P HA 0.317 nan 4.420 nan 0.000 0.279 120 P C -0.593 176.671 177.300 -0.060 0.000 1.252 120 P CA -0.580 62.423 63.100 -0.162 0.000 0.811 120 P CB 1.121 32.707 31.700 -0.190 0.000 1.035 121 I N 0.737 121.277 120.570 -0.051 0.000 2.488 121 I HA 0.359 4.533 4.170 0.005 0.000 0.299 121 I C 0.573 176.604 176.117 -0.144 0.000 0.984 121 I CA -1.407 59.764 61.300 -0.216 0.000 1.250 121 I CB 1.029 38.747 38.000 -0.470 0.000 1.389 121 I HN 0.272 nan 8.210 nan 0.000 0.488 122 R N 6.356 126.768 120.500 -0.147 0.000 2.441 122 R HA 0.522 4.865 4.340 0.005 0.000 0.284 122 R C -1.300 174.928 176.300 -0.120 0.000 1.070 122 R CA -0.456 55.595 56.100 -0.082 0.000 1.047 122 R CB 0.560 30.828 30.300 -0.054 0.000 1.016 122 R HN 0.693 nan 8.270 nan 0.000 0.477 123 L N 5.888 127.052 121.223 -0.100 0.000 2.344 123 L HA 0.522 4.865 4.340 0.005 0.000 0.272 123 L C -1.715 175.127 176.870 -0.046 0.000 1.035 123 L CA -2.350 52.403 54.840 -0.145 0.000 0.807 123 L CB 1.629 43.481 42.059 -0.345 0.000 1.237 123 L HN 0.627 nan 8.230 nan 0.000 0.442 124 P HA -0.015 nan 4.420 nan 0.000 0.272 124 P C 0.304 177.643 177.300 0.065 0.000 1.254 124 P CA -0.229 62.898 63.100 0.045 0.000 0.795 124 P CB 0.577 32.334 31.700 0.096 0.000 1.022 125 E N 0.428 120.632 120.200 0.007 0.000 2.664 125 E HA -0.292 4.061 4.350 0.005 0.000 0.267 125 E C 1.541 178.125 176.600 -0.026 0.000 1.223 125 E CA 2.019 58.410 56.400 -0.014 0.000 1.127 125 E CB -0.793 28.895 29.700 -0.020 0.000 0.934 125 E HN 0.585 nan 8.360 nan 0.000 0.411 126 E N -0.252 119.955 120.200 0.012 0.000 2.273 126 E HA -0.162 4.192 4.350 0.005 0.000 0.198 126 E C 2.167 178.790 176.600 0.038 0.000 1.002 126 E CA 0.754 57.184 56.400 0.051 0.000 0.828 126 E CB -0.204 29.587 29.700 0.152 0.000 0.747 126 E HN 0.330 nan 8.360 nan 0.000 0.491 127 L N 0.395 121.634 121.223 0.026 0.000 2.275 127 L HA -0.146 4.197 4.340 0.005 0.000 0.215 127 L C 1.059 177.914 176.870 -0.026 0.000 1.119 127 L CA 0.973 55.827 54.840 0.024 0.000 0.790 127 L CB -0.174 41.901 42.059 0.025 0.000 0.919 127 L HN 0.125 nan 8.230 nan 0.000 0.443 128 N N -1.509 117.147 118.700 -0.073 0.000 2.205 128 N HA 0.010 4.753 4.740 0.005 0.000 0.201 128 N C 0.207 175.601 175.510 -0.193 0.000 1.128 128 N CA -0.170 52.818 53.050 -0.102 0.000 0.867 128 N CB 0.210 38.651 38.487 -0.076 0.000 0.996 128 N HN 0.097 nan 8.380 nan 0.000 0.503 129 N N 1.370 119.870 118.700 -0.334 0.000 2.472 129 N HA 0.131 4.874 4.740 0.005 0.000 0.277 129 N C 0.298 175.341 175.510 -0.778 0.000 1.081 129 N CA 0.222 52.886 53.050 -0.643 0.000 0.973 129 N CB 0.919 38.811 38.487 -0.992 0.000 1.105 129 N HN 0.032 nan 8.380 nan 0.000 0.470 130 K N 2.612 122.702 120.400 -0.518 0.000 2.379 130 K HA 0.090 4.413 4.320 0.005 0.000 0.194 130 K C -0.396 176.140 176.600 -0.106 0.000 1.031 130 K CA 0.021 56.166 56.287 -0.236 0.000 1.037 130 K CB 0.103 32.537 32.500 -0.109 0.000 0.824 130 K HN 0.542 nan 8.250 nan 0.000 0.516 131 F N 1.373 121.286 119.950 -0.061 0.000 3.074 131 F HA -0.249 4.280 4.527 0.004 0.000 0.289 131 F C -0.315 175.429 175.800 -0.092 0.000 0.863 131 F CA 0.353 58.301 58.000 -0.088 0.000 1.121 131 F CB -2.597 36.329 39.000 -0.122 0.000 1.169 131 F HN 0.078 nan 8.300 nan 0.000 0.570 132 E N 1.259 121.466 120.200 0.012 0.000 2.384 132 E HA 0.135 4.488 4.350 0.005 0.000 0.266 132 E C 0.860 177.436 176.600 -0.039 0.000 1.012 132 E CA 0.140 56.532 56.400 -0.012 0.000 0.901 132 E CB 0.090 29.772 29.700 -0.029 0.000 0.967 132 E HN 0.301 nan 8.360 nan 0.000 0.435 133 N N 1.321 119.972 118.700 -0.080 0.000 2.725 133 N HA -0.177 4.566 4.740 0.005 0.000 0.249 133 N C -0.878 174.536 175.510 -0.161 0.000 1.103 133 N CA 0.830 53.795 53.050 -0.141 0.000 0.707 133 N CB -0.881 37.550 38.487 -0.093 0.000 1.043 133 N HN 0.348 nan 8.380 nan 0.000 0.553 134 I N -0.149 120.330 120.570 -0.151 0.000 2.493 134 I HA 0.290 4.463 4.170 0.005 0.000 0.298 134 I C 0.629 176.633 176.117 -0.188 0.000 0.998 134 I CA -0.814 60.425 61.300 -0.101 0.000 1.137 134 I CB 0.762 38.751 38.000 -0.018 0.000 1.310 134 I HN 0.008 nan 8.210 nan 0.000 0.445 135 W N 4.701 125.958 121.300 -0.073 0.000 2.322 135 W HA 0.588 5.251 4.660 0.004 0.000 0.307 135 W C 0.232 176.664 176.519 -0.145 0.000 1.220 135 W CA -0.092 57.211 57.345 -0.071 0.000 1.210 135 W CB 1.231 30.636 29.460 -0.091 0.000 1.223 135 W HN 0.564 nan 8.180 nan 0.000 0.511 136 A N 2.151 125.002 122.820 0.053 0.000 2.386 136 A HA 0.871 5.194 4.320 0.005 0.000 0.308 136 A C -0.709 176.962 177.584 0.145 0.000 1.128 136 A CA -0.730 51.149 52.037 -0.264 0.000 0.789 136 A CB 1.162 19.369 19.000 -1.323 0.000 1.325 136 A HN 0.360 nan 8.150 nan 0.000 0.437 137 T N 0.795 115.422 114.554 0.121 0.000 2.771 137 T HA 0.526 4.879 4.350 0.005 0.000 0.281 137 T C -0.731 174.122 174.700 0.255 0.000 0.982 137 T CA -0.327 61.951 62.100 0.297 0.000 0.978 137 T CB 1.187 70.226 68.868 0.286 0.000 0.930 137 T HN 0.929 nan 8.240 nan 0.000 0.447 138 V N 3.542 123.611 119.914 0.258 0.000 2.628 138 V HA 0.878 5.001 4.120 0.005 0.000 0.306 138 V C -0.721 175.344 176.094 -0.049 0.000 1.045 138 V CA -0.395 62.018 62.300 0.188 0.000 0.905 138 V CB 1.916 33.885 31.823 0.244 0.000 0.997 138 V HN 1.096 nan 8.190 nan 0.000 0.436 139 S N 3.947 119.553 115.700 -0.156 0.000 2.564 139 S HA 1.041 5.514 4.470 0.005 0.000 0.274 139 S C -0.329 174.123 174.600 -0.246 0.000 1.124 139 S CA -0.162 57.847 58.200 -0.317 0.000 0.869 139 S CB 1.810 64.561 63.200 -0.748 0.000 1.105 139 S HN 1.944 nan 8.310 nan 0.000 0.472 140 G N -0.172 108.433 108.800 -0.323 0.000 2.322 140 G HA2 0.399 4.362 3.960 0.005 0.000 0.295 140 G HA3 0.399 4.362 3.960 0.005 0.000 0.295 140 G C -1.535 173.218 174.900 -0.244 0.000 1.369 140 G CA -0.800 44.172 45.100 -0.212 0.000 0.821 140 G HN 0.649 nan 8.290 nan 0.000 0.536 141 W N 1.289 122.645 121.300 0.093 0.000 2.862 141 W HA 0.410 5.073 4.660 0.005 0.000 0.426 141 W C 1.011 177.490 176.519 -0.066 0.000 0.950 141 W CA -0.208 57.105 57.345 -0.054 0.000 2.150 141 W CB 0.924 30.227 29.460 -0.262 0.000 1.161 141 W HN 0.818 nan 8.180 nan 0.000 0.696 142 G N 1.006 109.924 108.800 0.197 0.000 2.611 142 G HA2 0.098 4.062 3.960 0.005 0.000 0.273 142 G HA3 0.098 4.062 3.960 0.005 0.000 0.273 142 G C 0.077 175.029 174.900 0.087 0.000 1.305 142 G CA -0.462 44.731 45.100 0.155 0.000 1.010 142 G HN 0.053 nan 8.290 nan 0.000 0.509 143 Q N -0.444 119.415 119.800 0.099 0.000 2.304 143 Q HA 0.292 4.635 4.340 0.005 0.000 0.301 143 Q C 0.329 176.347 176.000 0.031 0.000 1.063 143 Q CA 0.492 56.343 55.803 0.079 0.000 0.947 143 Q CB 0.576 29.397 28.738 0.139 0.000 1.201 143 Q HN 0.578 nan 8.270 nan 0.000 0.389 144 S N 0.865 116.578 115.700 0.022 0.000 2.661 144 S HA 0.322 4.795 4.470 0.005 0.000 0.285 144 S C 0.126 174.730 174.600 0.006 0.000 1.138 144 S CA -0.940 57.260 58.200 -0.000 0.000 0.855 144 S CB 1.063 64.254 63.200 -0.015 0.000 1.136 144 S HN 0.635 nan 8.310 nan 0.000 0.484 145 N N 1.087 119.786 118.700 -0.001 0.000 2.309 145 N HA 0.027 4.770 4.740 0.005 0.000 0.182 145 N C 1.003 176.515 175.510 0.003 0.000 1.018 145 N CA 1.318 54.371 53.050 0.004 0.000 0.876 145 N CB -0.653 37.835 38.487 0.001 0.000 0.972 145 N HN 0.880 nan 8.380 nan 0.000 0.434 146 T N -2.356 112.197 114.554 -0.003 0.000 2.862 146 T HA 0.445 4.798 4.350 0.005 0.000 0.276 146 T C -0.347 174.352 174.700 -0.002 0.000 0.974 146 T CA -0.863 61.235 62.100 -0.004 0.000 0.966 146 T CB 1.304 70.164 68.868 -0.013 0.000 1.072 146 T HN -0.170 nan 8.240 nan 0.000 0.538 153 V N 1.769 121.705 119.914 0.037 0.000 3.621 153 V HA 0.542 4.665 4.120 0.005 0.000 0.285 153 V C 0.515 176.721 176.094 0.187 0.000 1.346 153 V CA -0.149 62.182 62.300 0.051 0.000 1.104 153 V CB -0.152 31.665 31.823 -0.010 0.000 0.913 153 V HN 0.684 nan 8.190 nan 0.000 0.432 154 I N 2.073 122.732 120.570 0.148 0.000 2.428 154 I HA 0.324 4.497 4.170 0.005 0.000 0.289 154 I C 0.204 176.355 176.117 0.056 0.000 1.019 154 I CA -0.974 60.417 61.300 0.153 0.000 1.351 154 I CB 1.206 39.235 38.000 0.048 0.000 1.412 154 I HN 0.208 nan 8.210 nan 0.000 0.513 155 L N 7.440 128.616 121.223 -0.079 0.000 2.578 155 L HA -0.023 4.320 4.340 0.005 0.000 0.279 155 L C 0.199 176.888 176.870 -0.301 0.000 1.227 155 L CA 0.953 55.374 54.840 -0.697 0.000 0.900 155 L CB -0.028 41.615 42.059 -0.693 0.000 1.144 155 L HN 0.528 nan 8.230 nan 0.000 0.496 156 Q N 4.485 124.094 119.800 -0.318 0.000 2.359 156 Q HA 0.510 4.854 4.340 0.005 0.000 0.275 156 Q C -1.357 174.590 176.000 -0.089 0.000 1.082 156 Q CA -0.500 55.216 55.803 -0.144 0.000 0.849 156 Q CB 2.427 31.072 28.738 -0.155 0.000 1.377 156 Q HN 0.708 nan 8.270 nan 0.000 0.452 157 Y N -2.900 117.301 120.300 -0.165 0.000 2.638 157 Y HA 0.825 5.379 4.550 0.006 0.000 0.335 157 Y C -0.857 174.920 175.900 -0.206 0.000 1.155 157 Y CA -0.844 57.115 58.100 -0.234 0.000 1.046 157 Y CB 1.771 40.061 38.460 -0.284 0.000 1.303 157 Y HN 0.593 nan 8.280 nan 0.000 0.460 158 T N 0.023 114.470 114.554 -0.178 0.000 2.711 158 T HA 0.589 4.942 4.350 0.005 0.000 0.302 158 T C -2.378 172.238 174.700 -0.140 0.000 1.373 158 T CA -0.701 61.211 62.100 -0.313 0.000 1.000 158 T CB 0.873 69.654 68.868 -0.145 0.000 1.483 158 T HN 0.555 nan 8.240 nan 0.000 0.499 159 Y N 1.310 121.749 120.300 0.232 0.000 2.393 159 Y HA 0.629 5.182 4.550 0.005 0.000 0.341 159 Y C 0.361 176.564 175.900 0.505 0.000 0.988 159 Y CA -0.952 57.363 58.100 0.358 0.000 1.078 159 Y CB 1.403 40.001 38.460 0.229 0.000 1.203 159 Y HN 0.540 nan 8.280 nan 0.000 0.453 160 N N 1.788 120.920 118.700 0.721 0.000 2.249 160 N HA 0.477 5.220 4.740 0.005 0.000 0.296 160 N C -1.844 173.831 175.510 0.275 0.000 1.051 160 N CA -0.832 52.521 53.050 0.506 0.000 0.815 160 N CB 2.012 40.739 38.487 0.401 0.000 1.487 160 N HN 0.424 nan 8.380 nan 0.000 0.475 161 L N 2.536 123.609 121.223 -0.250 0.000 2.331 161 L HA 0.380 4.723 4.340 0.005 0.000 0.278 161 L C -0.768 175.983 176.870 -0.198 0.000 1.106 161 L CA -0.276 54.172 54.840 -0.654 0.000 0.824 161 L CB 0.886 42.304 42.059 -1.069 0.000 1.142 161 L HN 0.295 nan 8.230 nan 0.000 0.443 162 V N 6.617 126.437 119.914 -0.157 0.000 2.555 162 V HA 0.228 4.351 4.120 0.005 0.000 0.286 162 V C 0.536 176.600 176.094 -0.050 0.000 1.044 162 V CA -0.204 62.086 62.300 -0.016 0.000 1.026 162 V CB 0.646 32.457 31.823 -0.020 0.000 0.981 162 V HN 0.734 nan 8.190 nan 0.000 0.480 163 I N 2.051 122.623 120.570 0.003 0.000 2.822 163 I HA 0.641 4.814 4.170 0.005 0.000 0.312 163 I C 0.072 176.201 176.117 0.021 0.000 1.011 163 I CA -0.940 60.357 61.300 -0.005 0.000 1.105 163 I CB 1.699 39.703 38.000 0.008 0.000 1.291 163 I HN 0.683 nan 8.210 nan 0.000 0.474 164 D N 2.563 122.971 120.400 0.012 0.000 2.339 164 D HA 0.026 4.670 4.640 0.005 0.000 0.245 164 D C -0.003 176.319 176.300 0.038 0.000 1.115 164 D CA -0.355 53.656 54.000 0.019 0.000 0.917 164 D CB 1.038 41.841 40.800 0.006 0.000 1.192 164 D HN 0.581 nan 8.370 nan 0.000 0.428 165 N N 0.949 119.674 118.700 0.041 0.000 2.272 165 N HA -0.146 4.597 4.740 0.005 0.000 0.185 165 N C 0.941 176.484 175.510 0.054 0.000 1.014 165 N CA 0.895 53.977 53.050 0.053 0.000 0.870 165 N CB -0.074 38.441 38.487 0.048 0.000 0.975 165 N HN 0.433 nan 8.380 nan 0.000 0.433 166 D N -0.239 120.185 120.400 0.039 0.000 2.117 166 D HA -0.103 4.540 4.640 0.005 0.000 0.198 166 D C 1.980 178.308 176.300 0.046 0.000 0.982 166 D CA 0.716 54.739 54.000 0.038 0.000 0.828 166 D CB -0.062 40.752 40.800 0.024 0.000 0.967 166 D HN 0.258 nan 8.370 nan 0.000 0.464 167 R N 0.107 120.634 120.500 0.044 0.000 2.090 167 R HA -0.062 4.281 4.340 0.005 0.000 0.228 167 R C 2.396 178.741 176.300 0.076 0.000 1.110 167 R CA 0.984 57.112 56.100 0.047 0.000 0.973 167 R CB -0.564 29.756 30.300 0.033 0.000 0.869 167 R HN 0.165 nan 8.270 nan 0.000 0.440 168 c N 0.484 119.140 118.600 0.093 0.000 2.446 168 c HA 0.158 4.731 4.570 0.005 0.000 0.277 168 c C 2.114 176.327 174.090 0.204 0.000 1.275 168 c CA 0.709 57.128 56.329 0.149 0.000 1.727 168 c CB -1.008 41.583 42.510 0.135 0.000 2.010 168 c HN 0.596 nan 8.230 nan 0.000 0.486 169 A N 0.810 123.717 122.820 0.146 0.000 2.004 169 A HA 0.051 4.374 4.320 0.005 0.000 0.212 169 A C 1.109 178.784 177.584 0.152 0.000 1.442 169 A CA 0.887 53.013 52.037 0.149 0.000 1.450 169 A CB -0.771 18.284 19.000 0.091 0.000 0.749 169 A HN 0.741 nan 8.150 nan 0.000 0.591 170 E N -2.618 117.650 120.200 0.113 0.000 3.068 170 E HA -0.277 4.076 4.350 0.005 0.000 0.266 170 E C -0.586 175.925 176.600 -0.148 0.000 1.079 170 E CA 1.937 58.340 56.400 0.006 0.000 0.742 170 E CB -1.298 28.416 29.700 0.024 0.000 1.373 170 E HN 0.841 nan 8.360 nan 0.000 0.459 171 Y N -1.290 119.046 120.300 0.059 0.000 2.634 171 Y HA 0.413 4.967 4.550 0.005 0.000 0.340 171 Y C -1.933 173.985 175.900 0.029 0.000 1.058 171 Y CA -2.455 55.681 58.100 0.059 0.000 1.081 171 Y CB 1.248 39.765 38.460 0.096 0.000 1.295 171 Y HN -0.283 nan 8.280 nan 0.000 0.487 172 P HA 0.154 nan 4.420 nan 0.000 0.269 172 P C -2.640 174.706 177.300 0.076 0.000 1.215 172 P CA -0.964 62.185 63.100 0.082 0.000 0.780 172 P CB -0.010 31.718 31.700 0.048 0.000 0.898 173 P HA 0.077 nan 4.420 nan 0.000 0.264 173 P C 0.944 178.245 177.300 0.002 0.000 1.183 173 P CA 1.223 64.339 63.100 0.026 0.000 0.763 173 P CB 0.103 31.809 31.700 0.011 0.000 0.807 174 G N 2.402 111.202 108.800 0.001 0.000 2.213 174 G HA2 -0.259 3.704 3.960 0.005 0.000 0.236 174 G HA3 -0.259 3.704 3.960 0.005 0.000 0.236 174 G C 0.882 175.754 174.900 -0.047 0.000 0.991 174 G CA 0.040 45.124 45.100 -0.026 0.000 0.629 174 G HN 0.432 nan 8.290 nan 0.000 0.517 175 I N 1.077 121.623 120.570 -0.041 0.000 2.333 175 I HA 0.156 4.330 4.170 0.005 0.000 0.246 175 I C 1.282 177.379 176.117 -0.034 0.000 1.106 175 I CA 0.668 61.906 61.300 -0.103 0.000 1.411 175 I CB -0.697 37.215 38.000 -0.146 0.000 1.082 175 I HN 0.082 nan 8.210 nan 0.000 0.420 176 I N 3.603 124.184 120.570 0.019 0.000 2.322 176 I HA 0.172 4.345 4.170 0.005 0.000 0.292 176 I C 0.376 176.527 176.117 0.055 0.000 1.060 176 I CA -0.063 61.276 61.300 0.064 0.000 1.309 176 I CB 0.221 38.270 38.000 0.082 0.000 1.415 176 I HN -0.156 nan 8.210 nan 0.000 0.492 177 V N 3.784 123.737 119.914 0.065 0.000 3.181 177 V HA 0.560 4.684 4.120 0.005 0.000 0.314 177 V C 1.077 177.200 176.094 0.049 0.000 1.173 177 V CA -0.700 61.627 62.300 0.045 0.000 1.052 177 V CB 1.192 33.034 31.823 0.032 0.000 1.123 177 V HN 0.531 nan 8.190 nan 0.000 0.454 178 E N 1.373 121.589 120.200 0.026 0.000 2.118 178 E HA -0.140 4.213 4.350 0.005 0.000 0.195 178 E C 1.917 178.531 176.600 0.023 0.000 0.992 178 E CA 1.973 58.382 56.400 0.015 0.000 0.804 178 E CB -0.520 29.175 29.700 -0.009 0.000 0.741 178 E HN 0.948 nan 8.360 nan 0.000 0.458 179 S N -0.521 115.195 115.700 0.027 0.000 2.650 179 S HA 0.073 4.547 4.470 0.005 0.000 0.219 179 S C 0.427 175.125 174.600 0.163 0.000 0.960 179 S CA -0.191 58.041 58.200 0.053 0.000 0.925 179 S CB -0.225 62.987 63.200 0.021 0.000 0.775 179 S HN -0.008 nan 8.310 nan 0.000 0.525 180 T N 2.347 116.982 114.554 0.134 0.000 2.859 180 T HA 0.654 5.007 4.350 0.005 0.000 0.281 180 T C -0.638 174.138 174.700 0.127 0.000 1.005 180 T CA -0.619 61.569 62.100 0.148 0.000 1.025 180 T CB 1.740 70.696 68.868 0.146 0.000 0.977 180 T HN 0.362 nan 8.240 nan 0.000 0.458 181 I N 1.528 122.185 120.570 0.145 0.000 2.533 181 I HA 0.536 4.710 4.170 0.005 0.000 0.290 181 I C -1.073 175.161 176.117 0.194 0.000 1.056 181 I CA -0.610 60.783 61.300 0.155 0.000 1.057 181 I CB 0.831 38.928 38.000 0.162 0.000 1.240 181 I HN 0.689 nan 8.210 nan 0.000 0.423 182 c N 4.944 123.642 118.600 0.163 0.000 2.435 182 c HA 0.873 5.447 4.570 0.005 0.000 0.333 182 c C 0.517 174.724 174.090 0.196 0.000 1.202 182 c CA -0.481 55.951 56.329 0.171 0.000 1.830 182 c CB 0.964 43.536 42.510 0.104 0.000 2.326 182 c HN 0.891 nan 8.230 nan 0.000 0.507 183 G N 0.678 109.617 108.800 0.231 0.000 2.513 183 G HA2 0.532 4.495 3.960 0.005 0.000 0.317 183 G HA3 0.532 4.495 3.960 0.005 0.000 0.317 183 G C -1.492 173.479 174.900 0.117 0.000 1.277 183 G CA -0.155 45.063 45.100 0.196 0.000 0.955 183 G HN 0.807 nan 8.290 nan 0.000 0.484 184 D N 0.418 120.861 120.400 0.072 0.000 2.350 184 D HA 0.416 5.060 4.640 0.005 0.000 0.249 184 D C 0.552 176.891 176.300 0.065 0.000 1.119 184 D CA 0.033 54.058 54.000 0.042 0.000 0.886 184 D CB 0.836 41.627 40.800 -0.015 0.000 1.195 184 D HN 0.362 nan 8.370 nan 0.000 0.437 185 T N 1.006 115.590 114.554 0.051 0.000 2.912 185 T HA 0.232 4.585 4.350 0.005 0.000 0.326 185 T C 0.232 174.961 174.700 0.048 0.000 1.080 185 T CA -0.934 61.198 62.100 0.053 0.000 1.000 185 T CB 1.054 69.930 68.868 0.014 0.000 1.008 185 T HN 0.412 nan 8.240 nan 0.000 0.473 186 D N 2.773 123.225 120.400 0.087 0.000 3.043 186 D HA -0.318 4.325 4.640 0.005 0.000 0.199 186 D C 1.525 177.863 176.300 0.064 0.000 1.204 186 D CA 2.442 56.496 54.000 0.090 0.000 0.806 186 D CB -1.008 39.877 40.800 0.141 0.000 0.963 186 D HN 1.440 nan 8.370 nan 0.000 0.373 187 G N -0.354 108.474 108.800 0.048 0.000 2.179 187 G HA2 -0.353 3.610 3.960 0.005 0.000 0.260 187 G HA3 -0.353 3.610 3.960 0.005 0.000 0.260 187 G C 0.166 175.079 174.900 0.021 0.000 0.977 187 G CA 0.595 45.711 45.100 0.027 0.000 0.641 187 G HN 0.453 nan 8.290 nan 0.000 0.533 188 K N 0.597 121.021 120.400 0.040 0.000 2.213 188 K HA 0.670 4.993 4.320 0.005 0.000 0.270 188 K C -0.207 176.406 176.600 0.022 0.000 1.002 188 K CA 0.020 56.322 56.287 0.026 0.000 0.868 188 K CB 1.882 34.414 32.500 0.054 0.000 1.093 188 K HN 0.209 nan 8.250 nan 0.000 0.454 189 S N 2.986 118.674 115.700 -0.020 0.000 2.547 189 S HA 0.476 4.949 4.470 0.005 0.000 0.270 189 S C -2.920 171.622 174.600 -0.097 0.000 1.150 189 S CA -1.381 56.788 58.200 -0.051 0.000 0.850 189 S CB 1.402 64.558 63.200 -0.072 0.000 1.118 189 S HN 0.180 nan 8.310 nan 0.000 0.461 190 P HA 0.423 nan 4.420 nan 0.000 0.272 190 P C -0.795 176.362 177.300 -0.239 0.000 1.230 190 P CA -0.301 62.695 63.100 -0.173 0.000 0.788 190 P CB 0.585 32.133 31.700 -0.253 0.000 0.949 191 c N 2.035 120.496 118.600 -0.231 0.000 3.336 191 c HA 0.553 5.126 4.570 0.005 0.000 0.352 191 c C -0.851 173.055 174.090 -0.306 0.000 1.567 191 c CA -0.793 55.311 56.329 -0.374 0.000 1.328 191 c CB 0.165 42.539 42.510 -0.226 0.000 1.922 191 c HN 0.422 nan 8.230 nan 0.000 0.439 192 F N 2.230 122.200 119.950 0.033 0.000 2.623 192 F HA 0.423 4.954 4.527 0.006 0.000 0.383 192 F C 1.641 177.507 175.800 0.109 0.000 1.077 192 F CA 1.839 59.881 58.000 0.070 0.000 1.268 192 F CB -0.343 38.698 39.000 0.068 0.000 1.053 192 F HN 1.048 nan 8.300 nan 0.000 0.571 193 G N 1.816 110.806 108.800 0.317 0.000 2.232 193 G HA2 -0.270 3.693 3.960 0.005 0.000 0.226 193 G HA3 -0.270 3.693 3.960 0.005 0.000 0.226 193 G C 0.891 175.991 174.900 0.333 0.000 0.996 193 G CA 0.126 45.436 45.100 0.349 0.000 0.626 193 G HN 0.551 nan 8.290 nan 0.000 0.509 194 D N 1.216 121.724 120.400 0.179 0.000 2.323 194 D HA 0.170 4.813 4.640 0.005 0.000 0.209 194 D C 1.424 177.763 176.300 0.065 0.000 0.973 194 D CA 0.813 54.879 54.000 0.111 0.000 0.874 194 D CB -0.008 40.789 40.800 -0.004 0.000 0.930 194 D HN 0.375 nan 8.370 nan 0.000 0.521 195 S N -0.350 115.394 115.700 0.074 0.000 2.643 195 S HA 0.191 4.664 4.470 0.005 0.000 0.310 195 S C 1.596 176.173 174.600 -0.038 0.000 1.253 195 S CA 0.931 59.158 58.200 0.047 0.000 1.047 195 S CB 0.578 63.845 63.200 0.113 0.000 0.767 195 S HN 0.499 nan 8.310 nan 0.000 0.498 196 G N 2.185 110.952 108.800 -0.056 0.000 2.205 196 G HA2 -0.208 3.755 3.960 0.005 0.000 0.261 196 G HA3 -0.208 3.755 3.960 0.005 0.000 0.261 196 G C 0.447 175.350 174.900 0.005 0.000 0.980 196 G CA 0.082 45.144 45.100 -0.063 0.000 0.632 196 G HN 1.170 nan 8.290 nan 0.000 0.533 197 G N 0.656 109.477 108.800 0.035 0.000 2.634 197 G HA2 0.556 4.519 3.960 0.005 0.000 0.255 197 G HA3 0.556 4.519 3.960 0.005 0.000 0.255 197 G C -1.864 173.104 174.900 0.114 0.000 1.205 197 G CA -0.185 44.959 45.100 0.072 0.000 0.884 197 G HN 0.341 nan 8.290 nan 0.000 0.549 198 P HA 0.284 nan 4.420 nan 0.000 0.284 198 P C -1.363 176.060 177.300 0.204 0.000 1.253 198 P CA -0.422 62.768 63.100 0.149 0.000 0.800 198 P CB 1.313 33.133 31.700 0.200 0.000 0.961 199 F N 4.207 124.111 119.950 -0.076 0.000 2.445 199 F HA 0.409 4.940 4.527 0.007 0.000 0.348 199 F C -1.256 174.397 175.800 -0.245 0.000 1.125 199 F CA -1.390 56.482 58.000 -0.213 0.000 0.983 199 F CB 0.939 39.598 39.000 -0.569 0.000 1.198 199 F HN -0.012 nan 8.300 nan 0.000 0.436 200 V N 6.617 126.388 119.914 -0.238 0.000 2.680 200 V HA 0.369 4.492 4.120 0.005 0.000 0.309 200 V C -0.166 175.730 176.094 -0.330 0.000 1.052 200 V CA -0.957 61.155 62.300 -0.313 0.000 0.908 200 V CB 2.377 34.073 31.823 -0.212 0.000 1.001 200 V HN 0.526 nan 8.190 nan 0.000 0.431 201 L N 3.436 124.446 121.223 -0.355 0.000 2.334 201 L HA 0.211 4.554 4.340 0.005 0.000 0.286 201 L C 1.545 178.331 176.870 -0.141 0.000 1.108 201 L CA 0.051 54.735 54.840 -0.260 0.000 0.875 201 L CB 0.983 42.868 42.059 -0.290 0.000 1.246 201 L HN 0.832 nan 8.230 nan 0.000 0.439 202 S N 0.909 116.578 115.700 -0.052 0.000 2.374 202 S HA -0.149 4.324 4.470 0.005 0.000 0.227 202 S C 0.738 175.329 174.600 -0.015 0.000 1.037 202 S CA 0.877 59.082 58.200 0.008 0.000 1.024 202 S CB -0.192 63.059 63.200 0.085 0.000 0.861 202 S HN 0.669 nan 8.310 nan 0.000 0.456 207 N N 1.507 120.155 118.700 -0.086 0.000 2.727 207 N HA -0.211 4.532 4.740 0.005 0.000 0.249 207 N C -1.116 174.282 175.510 -0.188 0.000 1.048 207 N CA 0.360 53.337 53.050 -0.123 0.000 0.714 207 N CB -0.515 37.928 38.487 -0.074 0.000 0.959 207 N HN 0.163 nan 8.380 nan 0.000 0.544 208 L N 1.581 122.676 121.223 -0.214 0.000 2.313 208 L HA 0.522 4.865 4.340 0.005 0.000 0.283 208 L C -0.525 176.150 176.870 -0.325 0.000 1.013 208 L CA -0.708 53.988 54.840 -0.239 0.000 0.816 208 L CB 1.440 43.377 42.059 -0.204 0.000 1.236 208 L HN 0.173 nan 8.230 nan 0.000 0.419 209 L N 6.416 127.461 121.223 -0.296 0.000 2.315 209 L HA 0.339 4.682 4.340 0.005 0.000 0.283 209 L C 0.745 177.445 176.870 -0.283 0.000 1.089 209 L CA 0.517 55.187 54.840 -0.282 0.000 0.833 209 L CB 0.538 42.468 42.059 -0.216 0.000 1.170 209 L HN 0.765 nan 8.230 nan 0.000 0.442 210 I N 1.468 121.820 120.570 -0.364 0.000 4.035 210 I HA 0.580 4.753 4.170 0.005 0.000 0.321 210 I C 0.697 176.727 176.117 -0.144 0.000 1.289 210 I CA 0.151 61.212 61.300 -0.398 0.000 1.236 210 I CB 0.253 37.748 38.000 -0.843 0.000 1.076 210 I HN 0.591 nan 8.210 nan 0.000 0.418 211 G N 0.714 109.484 108.800 -0.050 0.000 2.692 211 G HA2 0.599 4.562 3.960 0.005 0.000 0.291 211 G HA3 0.599 4.562 3.960 0.005 0.000 0.291 211 G C -1.764 173.249 174.900 0.190 0.000 1.423 211 G CA -0.423 44.743 45.100 0.111 0.000 0.843 211 G HN -0.119 nan 8.290 nan 0.000 0.486 212 V N 0.857 120.916 119.914 0.241 0.000 2.444 212 V HA 0.344 4.467 4.120 0.005 0.000 0.294 212 V C 0.367 176.585 176.094 0.206 0.000 1.022 212 V CA -0.736 61.674 62.300 0.184 0.000 0.850 212 V CB 1.596 33.455 31.823 0.061 0.000 0.992 212 V HN 0.662 nan 8.190 nan 0.000 0.426 213 V N 4.208 124.207 119.914 0.141 0.000 2.539 213 V HA 0.022 4.145 4.120 0.005 0.000 0.300 213 V C 1.234 177.217 176.094 -0.185 0.000 1.019 213 V CA 1.427 63.585 62.300 -0.236 0.000 1.160 213 V CB 0.762 32.465 31.823 -0.199 0.000 0.901 213 V HN 1.086 nan 8.190 nan 0.000 0.481 214 S N 4.614 120.090 115.700 -0.372 0.000 2.891 214 S HA 0.394 4.867 4.470 0.005 0.000 0.247 214 S C 0.036 174.494 174.600 -0.237 0.000 1.063 214 S CA 0.033 58.152 58.200 -0.135 0.000 0.857 214 S CB 0.412 63.567 63.200 -0.075 0.000 0.800 214 S HN 0.737 nan 8.310 nan 0.000 0.540 215 F N -0.308 119.326 119.950 -0.527 0.000 2.641 215 F HA 0.818 5.348 4.527 0.006 0.000 0.308 215 F C -0.430 175.107 175.800 -0.438 0.000 1.105 215 F CA -1.168 56.463 58.000 -0.615 0.000 0.964 215 F CB 0.892 39.203 39.000 -1.148 0.000 1.294 215 F HN -0.100 nan 8.300 nan 0.000 0.442 216 V N 1.474 121.326 119.914 -0.103 0.000 6.922 216 V HA 0.559 4.683 4.120 0.005 0.000 0.263 216 V C 1.509 177.713 176.094 0.183 0.000 1.682 216 V CA 0.410 62.661 62.300 -0.082 0.000 0.590 216 V CB 0.769 32.408 31.823 -0.306 0.000 1.604 216 V HN 1.045 nan 8.190 nan 0.000 0.353 217 G N -1.186 107.688 108.800 0.123 0.000 2.719 217 G HA2 0.138 4.101 3.960 0.005 0.000 0.211 217 G HA3 0.138 4.101 3.960 0.005 0.000 0.211 217 G C 1.313 176.264 174.900 0.084 0.000 1.140 217 G CA 0.925 46.096 45.100 0.118 0.000 0.790 217 G HN 0.715 nan 8.290 nan 0.000 0.529 218 A N -0.117 122.725 122.820 0.036 0.000 2.209 218 A HA 0.512 4.835 4.320 0.005 0.000 0.212 218 A C 1.497 179.113 177.584 0.052 0.000 1.158 218 A CA 1.444 53.495 52.037 0.023 0.000 0.742 218 A CB -0.584 18.403 19.000 -0.021 0.000 0.790 218 A HN 1.734 nan 8.150 nan 0.000 0.472 219 G N -2.976 105.877 108.800 0.088 0.000 2.603 219 G HA2 -0.131 3.832 3.960 0.005 0.000 0.686 219 G HA3 -0.131 3.832 3.960 0.005 0.000 0.686 219 G C 0.415 175.311 174.900 -0.007 0.000 1.286 219 G CA -0.503 44.662 45.100 0.108 0.000 0.871 219 G HN 0.588 nan 8.290 nan 0.000 0.568 220 c N -0.540 118.024 118.600 -0.060 0.000 2.456 220 c HA 0.195 4.769 4.570 0.005 0.000 0.279 220 c C 1.781 175.832 174.090 -0.065 0.000 1.427 220 c CA 1.371 57.619 56.329 -0.135 0.000 1.778 220 c CB -0.991 41.402 42.510 -0.195 0.000 1.842 220 c HN 0.650 nan 8.230 nan 0.000 0.531 221 E N 0.758 120.945 120.200 -0.021 0.000 2.569 221 E HA 0.026 4.379 4.350 0.005 0.000 0.205 221 E C 1.416 178.013 176.600 -0.005 0.000 1.006 221 E CA 0.099 56.493 56.400 -0.010 0.000 0.985 221 E CB 0.198 29.900 29.700 0.003 0.000 1.060 221 E HN 0.741 nan 8.360 nan 0.000 0.460 222 S N -0.528 115.165 115.700 -0.012 0.000 2.496 222 S HA 0.075 4.548 4.470 0.005 0.000 0.224 222 S C 1.801 176.391 174.600 -0.017 0.000 0.996 222 S CA 0.418 58.609 58.200 -0.014 0.000 0.927 222 S CB 0.063 63.248 63.200 -0.024 0.000 0.774 222 S HN 0.374 nan 8.310 nan 0.000 0.524 223 G N 1.052 109.844 108.800 -0.014 0.000 2.162 223 G HA2 -0.236 3.727 3.960 0.005 0.000 0.260 223 G HA3 -0.236 3.727 3.960 0.005 0.000 0.260 223 G C 0.055 174.949 174.900 -0.009 0.000 0.976 223 G CA 0.292 45.390 45.100 -0.004 0.000 0.655 223 G HN 0.484 nan 8.290 nan 0.000 0.533 224 K N 0.754 121.138 120.400 -0.027 0.000 2.154 224 K HA 0.422 4.745 4.320 0.005 0.000 0.264 224 K C -2.276 174.332 176.600 0.013 0.000 1.008 224 K CA -1.744 54.520 56.287 -0.038 0.000 0.937 224 K CB 0.938 33.371 32.500 -0.111 0.000 1.002 224 K HN 0.056 nan 8.250 nan 0.000 0.469 225 P HA 0.065 nan 4.420 nan 0.000 0.272 225 P C -0.600 176.763 177.300 0.105 0.000 1.223 225 P CA -0.335 62.831 63.100 0.110 0.000 0.784 225 P CB 0.554 32.362 31.700 0.180 0.000 0.923 226 V N 2.025 121.904 119.914 -0.058 0.000 2.472 226 V HA 0.570 4.693 4.120 0.005 0.000 0.290 226 V C 0.856 176.595 176.094 -0.592 0.000 1.037 226 V CA -0.266 61.828 62.300 -0.344 0.000 0.908 226 V CB 1.412 32.921 31.823 -0.523 0.000 0.985 226 V HN 0.714 nan 8.190 nan 0.000 0.454 227 G N 3.246 111.353 108.800 -1.155 0.000 2.377 227 G HA2 0.635 4.598 3.960 0.005 0.000 0.299 227 G HA3 0.635 4.598 3.960 0.005 0.000 0.299 227 G C -1.233 172.918 174.900 -1.248 0.000 1.150 227 G CA -0.111 44.109 45.100 -1.467 0.000 0.847 227 G HN 0.382 nan 8.290 nan 0.000 0.501 228 F N -0.200 119.423 119.950 -0.545 0.000 2.603 228 F HA 0.468 4.999 4.527 0.006 0.000 0.317 228 F C 0.587 176.317 175.800 -0.116 0.000 1.066 228 F CA -0.866 56.953 58.000 -0.301 0.000 0.941 228 F CB 2.262 41.139 39.000 -0.205 0.000 1.291 228 F HN 0.288 nan 8.300 nan 0.000 0.472 229 S N 1.337 117.131 115.700 0.157 0.000 2.505 229 S HA 0.215 4.688 4.470 0.005 0.000 0.276 229 S C 0.096 174.837 174.600 0.235 0.000 1.274 229 S CA -0.579 57.721 58.200 0.166 0.000 1.053 229 S CB 0.272 63.476 63.200 0.007 0.000 0.919 229 S HN 0.507 nan 8.310 nan 0.000 0.490 230 R N 3.685 124.353 120.500 0.279 0.000 2.291 230 R HA 0.146 4.490 4.340 0.005 0.000 0.333 230 R C 0.787 177.243 176.300 0.261 0.000 1.082 230 R CA -0.196 56.037 56.100 0.221 0.000 0.948 230 R CB -0.014 30.386 30.300 0.166 0.000 1.009 230 R HN 0.540 nan 8.270 nan 0.000 0.460 231 V N 3.467 123.495 119.914 0.190 0.000 2.392 231 V HA -0.300 3.823 4.120 0.005 0.000 0.249 231 V C 2.368 178.554 176.094 0.153 0.000 1.059 231 V CA 2.453 64.858 62.300 0.176 0.000 1.051 231 V CB -0.707 31.149 31.823 0.056 0.000 0.658 231 V HN 0.971 nan 8.190 nan 0.000 0.455 232 T N -2.461 112.168 114.554 0.126 0.000 2.803 232 T HA -0.183 4.171 4.350 0.005 0.000 0.269 232 T C 1.799 176.511 174.700 0.019 0.000 1.052 232 T CA 1.710 63.865 62.100 0.092 0.000 1.136 232 T CB -0.479 68.459 68.868 0.117 0.000 0.864 232 T HN 0.447 nan 8.240 nan 0.000 0.467 233 S N 0.442 116.110 115.700 -0.054 0.000 2.515 233 S HA 0.107 4.580 4.470 0.005 0.000 0.231 233 S C 0.658 174.953 174.600 -0.508 0.000 0.987 233 S CA 0.292 58.317 58.200 -0.291 0.000 0.936 233 S CB -0.354 62.584 63.200 -0.438 0.000 0.766 233 S HN 0.704 nan 8.310 nan 0.000 0.528 234 Y N -0.219 120.140 120.300 0.099 0.000 2.531 234 Y HA 0.361 4.914 4.550 0.005 0.000 0.249 234 Y C 1.735 177.760 175.900 0.208 0.000 1.168 234 Y CA -0.491 57.709 58.100 0.166 0.000 1.226 234 Y CB -0.140 38.399 38.460 0.133 0.000 1.177 234 Y HN 0.117 nan 8.280 nan 0.000 0.527 235 M N 0.006 119.723 119.600 0.196 0.000 2.149 235 M HA -0.209 4.274 4.480 0.005 0.000 0.261 235 M C 1.180 177.581 176.300 0.168 0.000 1.064 235 M CA 1.490 56.881 55.300 0.151 0.000 1.102 235 M CB -0.665 31.993 32.600 0.096 0.000 1.369 235 M HN 0.272 nan 8.290 nan 0.000 0.408 236 D N -1.250 119.247 120.400 0.162 0.000 2.097 236 D HA -0.193 4.450 4.640 0.005 0.000 0.197 236 D C 1.734 178.136 176.300 0.169 0.000 0.984 236 D CA 0.990 55.073 54.000 0.138 0.000 0.826 236 D CB -0.461 40.409 40.800 0.117 0.000 0.973 236 D HN 0.528 nan 8.370 nan 0.000 0.460 237 W N 1.754 123.106 121.300 0.087 0.000 2.338 237 W HA -0.131 4.532 4.660 0.005 0.000 0.304 237 W C 2.122 178.660 176.519 0.031 0.000 1.212 237 W CA 1.225 58.617 57.345 0.080 0.000 1.264 237 W CB -0.363 29.222 29.460 0.208 0.000 1.142 237 W HN -0.127 nan 8.180 nan 0.000 0.512 238 I N 0.302 120.994 120.570 0.203 0.000 2.179 238 I HA -0.364 3.809 4.170 0.005 0.000 0.242 238 I C 2.510 178.556 176.117 -0.118 0.000 1.088 238 I CA 1.755 63.035 61.300 -0.032 0.000 1.357 238 I CB -0.800 37.242 38.000 0.070 0.000 1.051 238 I HN 0.085 nan 8.210 nan 0.000 0.409 239 Q N 0.063 119.887 119.800 0.041 0.000 2.119 239 Q HA -0.258 4.086 4.340 0.005 0.000 0.201 239 Q C 2.269 178.201 176.000 -0.114 0.000 0.972 239 Q CA 1.332 57.159 55.803 0.040 0.000 0.847 239 Q CB -0.096 28.702 28.738 0.100 0.000 0.903 239 Q HN 0.423 nan 8.270 nan 0.000 0.433 240 Q N 0.568 120.281 119.800 -0.144 0.000 2.079 240 Q HA -0.103 4.241 4.340 0.005 0.000 0.200 240 Q C 1.273 177.095 176.000 -0.297 0.000 0.974 240 Q CA 1.493 57.187 55.803 -0.182 0.000 0.840 240 Q CB 0.007 28.661 28.738 -0.140 0.000 0.898 240 Q HN 0.363 nan 8.270 nan 0.000 0.430 241 N N -1.480 116.917 118.700 -0.506 0.000 2.416 241 N HA -0.062 4.681 4.740 0.005 0.000 0.177 241 N C 1.192 176.346 175.510 -0.594 0.000 1.036 241 N CA 1.340 54.035 53.050 -0.591 0.000 0.901 241 N CB 0.242 38.143 38.487 -0.976 0.000 0.976 241 N HN 0.359 nan 8.380 nan 0.000 0.444 242 T N -4.270 109.883 114.554 -0.668 0.000 3.037 242 T HA 0.264 4.617 4.350 0.005 0.000 0.252 242 T C 1.651 176.145 174.700 -0.342 0.000 1.073 242 T CA 0.479 62.042 62.100 -0.895 0.000 1.091 242 T CB 0.211 68.445 68.868 -1.057 0.000 0.935 242 T HN 0.173 nan 8.240 nan 0.000 0.488 243 G N 1.592 110.246 108.800 -0.244 0.000 2.168 243 G HA2 -0.224 3.739 3.960 0.005 0.000 0.263 243 G HA3 -0.224 3.739 3.960 0.005 0.000 0.263 243 G C 0.044 174.851 174.900 -0.156 0.000 0.977 243 G CA 0.325 45.342 45.100 -0.138 0.000 0.659 243 G HN 0.673 nan 8.290 nan 0.000 0.533 244 I N 0.028 120.451 120.570 -0.245 0.000 2.385 244 I HA 0.430 4.603 4.170 0.005 0.000 0.294 244 I C 0.367 176.190 176.117 -0.490 0.000 0.988 244 I CA -0.850 60.196 61.300 -0.424 0.000 1.265 244 I CB 1.611 39.194 38.000 -0.695 0.000 1.388 244 I HN -0.081 nan 8.210 nan 0.000 0.480 245 K N 5.709 125.852 120.400 -0.429 0.000 2.281 245 K HA 0.470 4.794 4.320 0.005 0.000 0.272 245 K C -1.057 175.338 176.600 -0.342 0.000 1.048 245 K CA -0.094 56.043 56.287 -0.252 0.000 0.898 245 K CB 0.427 32.851 32.500 -0.126 0.000 1.128 245 K HN 0.202 nan 8.250 nan 0.000 0.460 246 F N 0.000 119.946 119.950 -0.006 0.000 2.286 246 F HA 0.000 4.530 4.527 0.004 0.000 0.279 246 F CA 0.000 58.004 58.000 0.006 0.000 1.383 246 F CB 0.000 39.003 39.000 0.005 0.000 1.145 246 F HN 0.000 nan 8.300 nan 0.000 0.574