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 1sgf_1_Z DATA FIRST_RESID 16 DATA SEQUENCE IVGGFKcEKN SQPWHVAVYR YXTQYLcGGV LLDPNWVLTA AHcYDDXNYK DATA SEQUENCE VWLGKNNLFK XDESAQHRFV SKAIPHPGFL EYDYSNDLML LRLSKPADIT DATA SEQUENCE DTVKPITLPT XXEEPKLGST cLASGWGSIT PTKFQFTDDL YcVNLKLLPN DATA SEQUENCE EDcAKAHIEK VTDAMLcAGE GGKDTcKGDS GGPLIcDXXX XGVLQGITSW DATA SEQUENCE GHTPcGPDMP GVYTKLNKFT SWIKDTMAKN P 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 0.000 176.052 176.117 -0.109 0.000 1.063 16 I CA 0.000 61.234 61.300 -0.110 0.000 1.566 16 I CB 0.000 37.952 38.000 -0.080 0.000 1.214 17 V N 1.857 121.745 119.914 -0.042 0.000 2.481 17 V HA 0.948 5.070 4.120 0.003 0.000 0.286 17 V C 1.017 177.127 176.094 0.026 0.000 1.042 17 V CA 0.518 62.806 62.300 -0.020 0.000 0.928 17 V CB 1.121 32.949 31.823 0.008 0.000 0.986 17 V HN 1.398 nan 8.190 nan 0.000 0.462 18 G N 2.383 111.206 108.800 0.039 0.000 2.198 18 G HA2 0.002 3.964 3.960 0.003 0.000 0.257 18 G HA3 0.002 3.964 3.960 0.003 0.000 0.257 18 G C 0.412 175.391 174.900 0.132 0.000 1.042 18 G CA 0.269 45.416 45.100 0.079 0.000 0.791 18 G HN 1.767 nan 8.290 nan 0.000 0.502 19 G N -0.879 108.022 108.800 0.168 0.000 2.887 19 G HA2 0.983 4.945 3.960 0.003 0.000 0.277 19 G HA3 0.983 4.945 3.960 0.003 0.000 0.277 19 G C -0.334 174.775 174.900 0.349 0.000 1.346 19 G CA -0.561 44.684 45.100 0.242 0.000 1.058 19 G HN 1.106 nan 8.290 nan 0.000 0.535 20 F N -1.733 118.254 119.950 0.063 0.000 2.598 20 F HA 0.744 5.273 4.527 0.004 0.000 0.327 20 F C -0.032 175.576 175.800 -0.320 0.000 1.057 20 F CA -1.867 56.089 58.000 -0.072 0.000 0.957 20 F CB 1.224 40.182 39.000 -0.069 0.000 1.278 20 F HN 0.218 nan 8.300 nan 0.000 0.484 21 K N 1.539 121.682 120.400 -0.428 0.000 2.350 21 K HA 0.325 4.647 4.320 0.003 0.000 0.279 21 K C -0.778 175.580 176.600 -0.403 0.000 1.027 21 K CA -0.453 55.421 56.287 -0.688 0.000 0.969 21 K CB 0.508 32.706 32.500 -0.503 0.000 0.954 21 K HN 0.693 nan 8.250 nan 0.000 0.474 22 c N 3.018 121.325 118.600 -0.488 0.000 2.652 22 c HA 0.090 4.662 4.570 0.003 0.000 0.412 22 c C 0.743 174.728 174.090 -0.176 0.000 1.294 22 c CA -0.938 55.189 56.329 -0.338 0.000 2.127 22 c CB -0.303 41.962 42.510 -0.409 0.000 2.691 22 c HN 0.652 nan 8.230 nan 0.000 0.615 23 E N 1.359 121.514 120.200 -0.075 0.000 2.437 23 E HA -0.037 4.315 4.350 0.003 0.000 0.263 23 E C 1.017 177.564 176.600 -0.089 0.000 1.030 23 E CA 0.080 56.448 56.400 -0.053 0.000 0.934 23 E CB 0.357 30.048 29.700 -0.014 0.000 0.943 23 E HN 0.618 nan 8.360 nan 0.000 0.444 24 K N 2.143 122.502 120.400 -0.069 0.000 2.081 24 K HA -0.285 4.037 4.320 0.003 0.000 0.222 24 K C 0.210 176.758 176.600 -0.087 0.000 1.055 24 K CA 2.380 58.626 56.287 -0.069 0.000 0.954 24 K CB -0.059 32.413 32.500 -0.046 0.000 0.732 24 K HN 0.395 nan 8.250 nan 0.000 0.458 25 N N -1.321 117.326 118.700 -0.088 0.000 2.672 25 N HA 0.074 4.816 4.740 0.003 0.000 0.295 25 N C -0.283 175.139 175.510 -0.146 0.000 1.924 25 N CA -0.119 52.863 53.050 -0.113 0.000 0.851 25 N CB 1.426 39.867 38.487 -0.078 0.000 1.281 25 N HN 0.163 nan 8.380 nan 0.000 0.494 26 S N -0.586 115.006 115.700 -0.181 0.000 2.458 26 S HA 0.014 4.486 4.470 0.003 0.000 0.223 26 S C 0.635 174.974 174.600 -0.435 0.000 1.019 26 S CA 0.456 58.540 58.200 -0.195 0.000 0.937 26 S CB 0.250 63.383 63.200 -0.112 0.000 0.788 26 S HN 0.178 nan 8.310 nan 0.000 0.511 27 Q N 1.259 120.704 119.800 -0.593 0.000 2.721 27 Q HA 0.358 4.700 4.340 0.003 0.000 0.257 27 Q C -2.463 172.951 176.000 -0.976 0.000 1.070 27 Q CA -1.685 53.424 55.803 -1.156 0.000 0.910 27 Q CB 1.299 29.571 28.738 -0.777 0.000 1.163 27 Q HN 0.300 nan 8.270 nan 0.000 0.501 28 P HA -0.087 nan 4.420 nan 0.000 0.225 28 P C 0.756 177.970 177.300 -0.144 0.000 1.156 28 P CA 0.710 63.612 63.100 -0.329 0.000 0.787 28 P CB -0.027 31.597 31.700 -0.127 0.000 0.802 29 W N -2.036 119.313 121.300 0.081 0.000 2.800 29 W HA 0.098 4.759 4.660 0.003 0.000 0.249 29 W C 0.619 177.190 176.519 0.086 0.000 1.294 29 W CA -0.250 57.138 57.345 0.072 0.000 1.402 29 W CB -2.013 27.479 29.460 0.052 0.000 1.126 29 W HN -0.015 nan 8.180 nan 0.000 0.652 30 H N 1.095 120.069 119.070 -0.159 0.000 2.803 30 H HA 0.353 4.911 4.556 0.003 0.000 0.330 30 H C -0.544 174.866 175.328 0.136 0.000 1.057 30 H CA 0.201 56.244 56.048 -0.008 0.000 1.458 30 H CB 0.745 30.400 29.762 -0.179 0.000 1.470 30 H HN -0.144 nan 8.280 nan 0.000 0.560 31 V N 3.463 123.390 119.914 0.021 0.000 2.823 31 V HA 0.602 4.724 4.120 0.003 0.000 0.312 31 V C -0.495 175.766 176.094 0.278 0.000 1.072 31 V CA -0.698 61.706 62.300 0.173 0.000 0.937 31 V CB 1.940 33.816 31.823 0.088 0.000 1.013 31 V HN 0.952 nan 8.190 nan 0.000 0.430 32 A N 3.781 126.820 122.820 0.365 0.000 2.267 32 A HA 0.750 5.072 4.320 0.003 0.000 0.315 32 A C -0.670 177.046 177.584 0.220 0.000 1.297 32 A CA -0.451 51.796 52.037 0.350 0.000 0.865 32 A CB 0.862 20.075 19.000 0.354 0.000 1.165 32 A HN 0.679 nan 8.150 nan 0.000 0.513 33 V N 3.728 123.624 119.914 -0.030 0.000 2.432 33 V HA 0.277 4.399 4.120 0.003 0.000 0.271 33 V C -0.503 175.502 176.094 -0.149 0.000 1.046 33 V CA -0.021 62.268 62.300 -0.018 0.000 0.945 33 V CB -0.189 31.601 31.823 -0.056 0.000 0.992 33 V HN 0.758 nan 8.190 nan 0.000 0.471 34 Y N 3.247 123.480 120.300 -0.113 0.000 2.602 34 Y HA 0.653 5.205 4.550 0.004 0.000 0.330 34 Y C 0.580 176.402 175.900 -0.130 0.000 1.114 34 Y CA -1.081 56.941 58.100 -0.130 0.000 1.182 34 Y CB 1.409 39.785 38.460 -0.141 0.000 1.305 34 Y HN 0.380 nan 8.280 nan 0.000 0.502 35 R N 2.624 123.141 120.500 0.029 0.000 2.407 35 R HA 0.273 4.616 4.340 0.003 0.000 0.298 35 R C -1.706 174.620 176.300 0.044 0.000 1.166 35 R CA -0.450 55.590 56.100 -0.099 0.000 1.006 35 R CB -0.232 30.017 30.300 -0.085 0.000 1.145 35 R HN 0.831 nan 8.270 nan 0.000 0.538 39 Q N 0.960 120.893 119.800 0.222 0.000 2.256 39 Q HA 0.618 4.960 4.340 0.003 0.000 0.257 39 Q C -1.101 174.923 176.000 0.040 0.000 0.936 39 Q CA -0.820 55.081 55.803 0.165 0.000 0.903 39 Q CB 1.536 30.323 28.738 0.083 0.000 1.263 39 Q HN 0.415 nan 8.270 nan 0.000 0.440 40 Y N 2.217 122.345 120.300 -0.287 0.000 2.597 40 Y HA 0.001 4.553 4.550 0.003 0.000 0.336 40 Y C 0.066 175.812 175.900 -0.257 0.000 1.216 40 Y CA 0.661 58.370 58.100 -0.650 0.000 1.463 40 Y CB 0.527 38.749 38.460 -0.397 0.000 1.303 40 Y HN 0.723 nan 8.280 nan 0.000 0.576 41 L N 3.622 124.397 121.223 -0.746 0.000 2.678 41 L HA 0.392 4.734 4.340 0.003 0.000 0.211 41 L C -0.482 176.183 176.870 -0.342 0.000 1.043 41 L CA 0.582 55.221 54.840 -0.335 0.000 0.881 41 L CB 0.627 42.564 42.059 -0.204 0.000 1.361 41 L HN 0.760 nan 8.230 nan 0.000 0.484 42 c N -2.062 116.168 118.600 -0.617 0.000 3.253 42 c HA 0.728 5.300 4.570 0.003 0.000 0.362 42 c C 0.278 174.226 174.090 -0.238 0.000 1.487 42 c CA -0.658 55.498 56.329 -0.288 0.000 1.179 42 c CB 0.854 43.267 42.510 -0.161 0.000 1.660 42 c HN 0.486 nan 8.230 nan 0.000 0.438 43 G N -0.671 108.125 108.800 -0.006 0.000 2.601 43 G HA2 0.836 4.798 3.960 0.003 0.000 0.317 43 G HA3 0.836 4.798 3.960 0.003 0.000 0.317 43 G C -0.446 174.401 174.900 -0.089 0.000 1.246 43 G CA 0.118 45.243 45.100 0.042 0.000 1.012 43 G HN 1.607 nan 8.290 nan 0.000 0.494 44 G N -2.279 106.408 108.800 -0.189 0.000 2.466 44 G HA2 0.630 4.592 3.960 0.003 0.000 0.291 44 G HA3 0.630 4.592 3.960 0.003 0.000 0.291 44 G C -1.242 173.602 174.900 -0.094 0.000 1.460 44 G CA 0.198 45.231 45.100 -0.112 0.000 0.791 44 G HN 1.650 nan 8.290 nan 0.000 0.505 45 V N -1.512 118.413 119.914 0.018 0.000 2.667 45 V HA 0.863 4.985 4.120 0.003 0.000 0.308 45 V C -0.423 175.750 176.094 0.131 0.000 1.048 45 V CA -1.207 61.166 62.300 0.123 0.000 0.928 45 V CB 1.592 33.492 31.823 0.129 0.000 1.004 45 V HN 0.949 nan 8.190 nan 0.000 0.444 46 L N 4.257 125.593 121.223 0.190 0.000 2.260 46 L HA 0.493 4.836 4.340 0.003 0.000 0.289 46 L C 0.460 177.423 176.870 0.156 0.000 1.057 46 L CA 0.271 55.211 54.840 0.166 0.000 0.811 46 L CB 0.726 42.887 42.059 0.171 0.000 1.184 46 L HN 0.823 nan 8.230 nan 0.000 0.429 47 L N 2.610 123.917 121.223 0.140 0.000 2.316 47 L HA 0.350 4.692 4.340 0.003 0.000 0.207 47 L C 0.055 176.991 176.870 0.110 0.000 1.070 47 L CA 0.235 55.136 54.840 0.102 0.000 0.820 47 L CB 0.047 42.150 42.059 0.074 0.000 0.992 47 L HN 0.622 nan 8.230 nan 0.000 0.466 48 D N -2.173 118.330 120.400 0.172 0.000 2.602 48 D HA 0.253 4.895 4.640 0.003 0.000 0.236 48 D C -2.162 174.243 176.300 0.174 0.000 1.209 48 D CA -1.678 52.430 54.000 0.180 0.000 0.831 48 D CB 2.277 43.237 40.800 0.267 0.000 1.478 48 D HN -0.359 nan 8.370 nan 0.000 0.438 49 P HA -0.085 nan 4.420 nan 0.000 0.217 49 P C 0.302 177.632 177.300 0.050 0.000 1.148 49 P CA 1.396 64.545 63.100 0.081 0.000 0.828 49 P CB 0.113 31.852 31.700 0.064 0.000 0.783 50 N N -3.272 115.465 118.700 0.063 0.000 2.392 50 N HA -0.014 4.728 4.740 0.003 0.000 0.177 50 N C -0.127 175.181 175.510 -0.338 0.000 1.066 50 N CA 0.108 53.078 53.050 -0.133 0.000 0.895 50 N CB 0.084 38.468 38.487 -0.172 0.000 0.988 50 N HN 0.199 nan 8.380 nan 0.000 0.457 51 W N 1.137 122.433 121.300 -0.007 0.000 2.632 51 W HA 0.554 5.216 4.660 0.003 0.000 0.328 51 W C -0.633 175.881 176.519 -0.008 0.000 1.044 51 W CA -0.545 56.789 57.345 -0.018 0.000 1.225 51 W CB 1.177 30.616 29.460 -0.034 0.000 1.396 51 W HN -0.406 nan 8.180 nan 0.000 0.499 52 V N 4.197 124.242 119.914 0.217 0.000 2.735 52 V HA 0.524 4.646 4.120 0.003 0.000 0.310 52 V C -1.167 175.003 176.094 0.127 0.000 1.061 52 V CA -1.136 61.240 62.300 0.128 0.000 0.913 52 V CB 1.846 33.696 31.823 0.045 0.000 1.005 52 V HN 0.338 nan 8.190 nan 0.000 0.428 53 L N 3.420 124.695 121.223 0.087 0.000 2.362 53 L HA 0.904 5.246 4.340 0.003 0.000 0.275 53 L C -0.209 176.664 176.870 0.006 0.000 0.998 53 L CA 0.729 55.607 54.840 0.064 0.000 0.820 53 L CB 1.894 43.996 42.059 0.073 0.000 1.270 53 L HN 0.874 nan 8.230 nan 0.000 0.415 54 T N 2.861 117.395 114.554 -0.033 0.000 2.590 54 T HA 0.881 5.233 4.350 0.003 0.000 0.282 54 T C -1.249 173.372 174.700 -0.132 0.000 0.989 54 T CA 0.005 62.050 62.100 -0.090 0.000 1.091 54 T CB 1.181 69.973 68.868 -0.127 0.000 1.460 54 T HN 0.909 nan 8.240 nan 0.000 0.499 55 A N 0.370 123.055 122.820 -0.225 0.000 2.306 55 A HA 0.754 5.076 4.320 0.003 0.000 0.314 55 A C 1.469 178.818 177.584 -0.391 0.000 1.164 55 A CA 0.159 51.996 52.037 -0.333 0.000 0.822 55 A CB 0.530 19.245 19.000 -0.474 0.000 1.130 55 A HN 1.218 nan 8.150 nan 0.000 0.496 56 A N 1.266 123.834 122.820 -0.420 0.000 1.948 56 A HA -0.213 4.109 4.320 0.003 0.000 0.220 56 A C 1.675 179.008 177.584 -0.419 0.000 1.177 56 A CA 1.932 53.707 52.037 -0.436 0.000 0.636 56 A CB -1.103 17.515 19.000 -0.637 0.000 0.815 56 A HN 1.106 nan 8.150 nan 0.000 0.449 57 H N -2.205 116.548 119.070 -0.528 0.000 2.562 57 H HA 0.054 4.613 4.556 0.003 0.000 0.272 57 H C 0.863 176.167 175.328 -0.041 0.000 1.019 57 H CA 0.920 56.812 56.048 -0.260 0.000 1.160 57 H CB -0.681 28.944 29.762 -0.227 0.000 1.334 57 H HN 0.420 nan 8.280 nan 0.000 0.611 58 c N 0.735 119.262 118.600 -0.122 0.000 2.754 58 c HA 0.073 4.645 4.570 0.003 0.000 0.276 58 c C 0.595 174.803 174.090 0.197 0.000 1.264 58 c CA -0.774 55.555 56.329 0.001 0.000 1.700 58 c CB -2.342 40.111 42.510 -0.096 0.000 1.885 58 c HN 0.531 nan 8.230 nan 0.000 0.607 59 Y N 3.157 123.515 120.300 0.097 0.000 2.770 59 Y HA 0.164 4.715 4.550 0.002 0.000 0.342 59 Y C 0.463 176.447 175.900 0.140 0.000 1.221 59 Y CA 0.970 59.186 58.100 0.195 0.000 1.560 59 Y CB -0.347 38.196 38.460 0.139 0.000 1.213 59 Y HN 0.398 nan 8.280 nan 0.000 0.525 60 D N 2.879 123.096 120.400 -0.306 0.000 2.781 60 D HA 0.149 4.791 4.640 0.003 0.000 0.295 60 D C -1.111 174.776 176.300 -0.687 0.000 1.143 60 D CA -0.426 53.304 54.000 -0.450 0.000 1.076 60 D CB 1.608 42.221 40.800 -0.312 0.000 1.444 60 D HN 0.571 nan 8.370 nan 0.000 0.567 64 Y N 1.193 121.375 120.300 -0.197 0.000 2.329 64 Y HA 0.477 5.029 4.550 0.003 0.000 0.328 64 Y C 0.110 175.940 175.900 -0.117 0.000 0.992 64 Y CA -0.775 57.243 58.100 -0.136 0.000 1.151 64 Y CB 1.748 40.157 38.460 -0.085 0.000 1.150 64 Y HN 0.145 nan 8.280 nan 0.000 0.450 65 K N 1.878 122.280 120.400 0.002 0.000 2.123 65 K HA 0.838 5.160 4.320 0.003 0.000 0.248 65 K C -1.293 175.298 176.600 -0.014 0.000 0.969 65 K CA -1.023 55.201 56.287 -0.105 0.000 0.882 65 K CB 2.241 34.596 32.500 -0.242 0.000 1.080 65 K HN 0.424 nan 8.250 nan 0.000 0.441 66 V N 2.062 121.936 119.914 -0.066 0.000 2.623 66 V HA 0.234 4.356 4.120 0.003 0.000 0.304 66 V C -1.352 174.804 176.094 0.105 0.000 1.054 66 V CA -0.925 61.408 62.300 0.055 0.000 0.882 66 V CB 1.693 33.538 31.823 0.036 0.000 1.002 66 V HN 0.714 nan 8.190 nan 0.000 0.424 67 W N 6.524 127.815 121.300 -0.015 0.000 2.291 67 W HA 0.676 5.338 4.660 0.003 0.000 0.312 67 W C -0.859 175.676 176.519 0.028 0.000 1.061 67 W CA -1.374 55.944 57.345 -0.046 0.000 1.296 67 W CB 1.231 30.619 29.460 -0.120 0.000 1.223 67 W HN 0.386 nan 8.180 nan 0.000 0.421 68 L N 4.466 125.846 121.223 0.262 0.000 2.307 68 L HA 0.540 4.882 4.340 0.003 0.000 0.282 68 L C 1.268 178.171 176.870 0.055 0.000 1.051 68 L CA -0.392 54.530 54.840 0.136 0.000 0.804 68 L CB 1.303 43.426 42.059 0.107 0.000 1.197 68 L HN 0.722 nan 8.230 nan 0.000 0.431 69 G N 1.536 110.361 108.800 0.041 0.000 2.298 69 G HA2 -0.200 3.762 3.960 0.003 0.000 0.287 69 G HA3 -0.200 3.762 3.960 0.003 0.000 0.287 69 G C -0.128 174.730 174.900 -0.071 0.000 1.075 69 G CA -0.261 44.833 45.100 -0.010 0.000 0.960 69 G HN 0.384 nan 8.290 nan 0.000 0.502 70 K N -0.577 119.792 120.400 -0.052 0.000 2.208 70 K HA 0.513 4.835 4.320 0.003 0.000 0.247 70 K C 0.694 177.373 176.600 0.131 0.000 0.953 70 K CA -0.987 55.212 56.287 -0.148 0.000 0.837 70 K CB 1.371 33.536 32.500 -0.559 0.000 1.131 70 K HN 0.151 nan 8.250 nan 0.000 0.431 71 N N 0.197 118.941 118.700 0.074 0.000 2.594 71 N HA -0.036 4.706 4.740 0.003 0.000 0.237 71 N C -0.422 175.251 175.510 0.272 0.000 1.057 71 N CA 0.153 53.297 53.050 0.155 0.000 0.883 71 N CB 0.565 39.054 38.487 0.004 0.000 1.538 71 N HN 0.480 nan 8.380 nan 0.000 0.451 72 N N 1.475 120.236 118.700 0.102 0.000 2.483 72 N HA 0.239 4.981 4.740 0.003 0.000 0.267 72 N C 0.584 176.056 175.510 -0.062 0.000 0.998 72 N CA -0.113 53.012 53.050 0.125 0.000 0.918 72 N CB 1.750 40.297 38.487 0.100 0.000 1.215 72 N HN -0.004 nan 8.380 nan 0.000 0.500 73 L N 2.408 123.548 121.223 -0.138 0.000 2.450 73 L HA -0.019 4.323 4.340 0.003 0.000 0.224 73 L C 0.537 177.227 176.870 -0.300 0.000 1.149 73 L CA 1.064 55.670 54.840 -0.391 0.000 0.816 73 L CB -0.306 41.538 42.059 -0.358 0.000 0.932 73 L HN 0.463 nan 8.230 nan 0.000 0.449 74 F N -0.596 119.347 119.950 -0.012 0.000 2.735 74 F HA 0.285 4.814 4.527 0.003 0.000 0.304 74 F C 0.923 176.741 175.800 0.030 0.000 1.119 74 F CA -0.255 57.771 58.000 0.045 0.000 1.280 74 F CB 0.207 39.237 39.000 0.049 0.000 0.994 74 F HN -0.157 nan 8.300 nan 0.000 0.520 78 E N 0.283 120.480 120.200 -0.005 0.000 2.410 78 E HA 0.610 4.962 4.350 0.003 0.000 0.269 78 E C 0.194 176.797 176.600 0.005 0.000 0.937 78 E CA -0.897 55.489 56.400 -0.023 0.000 0.793 78 E CB 1.701 31.352 29.700 -0.082 0.000 1.314 78 E HN 0.307 nan 8.360 nan 0.000 0.447 79 S N -1.153 114.551 115.700 0.007 0.000 2.409 79 S HA -0.360 4.112 4.470 0.003 0.000 0.235 79 S C 0.653 175.258 174.600 0.008 0.000 1.289 79 S CA 1.392 59.594 58.200 0.002 0.000 1.702 79 S CB -1.633 61.559 63.200 -0.013 0.000 2.277 79 S HN 0.744 nan 8.310 nan 0.000 0.660 80 A N 1.451 124.275 122.820 0.006 0.000 2.366 80 A HA 0.599 4.921 4.320 0.003 0.000 0.249 80 A C 0.323 177.965 177.584 0.096 0.000 1.084 80 A CA 0.093 52.144 52.037 0.024 0.000 0.794 80 A CB 0.316 19.293 19.000 -0.038 0.000 1.034 80 A HN 0.491 nan 8.150 nan 0.000 0.491 81 Q N -1.000 118.881 119.800 0.135 0.000 2.528 81 Q HA 0.600 4.943 4.340 0.003 0.000 0.289 81 Q C -1.433 174.718 176.000 0.252 0.000 1.091 81 Q CA -0.673 55.205 55.803 0.125 0.000 0.797 81 Q CB 2.321 31.089 28.738 0.050 0.000 1.466 81 Q HN 0.984 nan 8.270 nan 0.000 0.436 82 H N -1.111 117.979 119.070 0.034 0.000 3.083 82 H HA 0.611 5.169 4.556 0.003 0.000 0.339 82 H C -1.412 173.776 175.328 -0.234 0.000 1.020 82 H CA -0.919 55.070 56.048 -0.098 0.000 1.360 82 H CB 1.005 30.602 29.762 -0.275 0.000 1.811 82 H HN 0.341 nan 8.280 nan 0.000 0.493 83 R N 2.613 122.964 120.500 -0.248 0.000 2.930 83 R HA 0.528 4.870 4.340 0.003 0.000 0.257 83 R C -0.985 175.049 176.300 -0.444 0.000 1.107 83 R CA -0.944 54.973 56.100 -0.305 0.000 0.999 83 R CB 0.963 31.200 30.300 -0.106 0.000 1.209 83 R HN 0.463 nan 8.270 nan 0.000 0.486 84 F N -0.940 118.984 119.950 -0.043 0.000 2.585 84 F HA 0.626 5.155 4.527 0.003 0.000 0.350 84 F C 0.201 175.972 175.800 -0.048 0.000 1.074 84 F CA -0.959 57.018 58.000 -0.039 0.000 1.032 84 F CB 1.103 40.074 39.000 -0.049 0.000 1.330 84 F HN -0.108 nan 8.300 nan 0.000 0.495 85 V N 0.252 120.269 119.914 0.172 0.000 2.656 85 V HA 0.260 4.382 4.120 0.003 0.000 0.307 85 V C -0.037 176.091 176.094 0.055 0.000 1.051 85 V CA -0.467 61.873 62.300 0.068 0.000 0.893 85 V CB 1.807 33.689 31.823 0.099 0.000 0.999 85 V HN 0.877 nan 8.190 nan 0.000 0.426 86 S N 2.850 118.540 115.700 -0.016 0.000 2.497 86 S HA 0.351 4.823 4.470 0.003 0.000 0.221 86 S C 0.399 174.993 174.600 -0.011 0.000 1.037 86 S CA -0.163 58.025 58.200 -0.021 0.000 0.920 86 S CB 0.342 63.509 63.200 -0.055 0.000 0.800 86 S HN 0.617 nan 8.310 nan 0.000 0.505 87 K N 0.470 120.846 120.400 -0.042 0.000 2.469 87 K HA 0.778 5.100 4.320 0.003 0.000 0.254 87 K C -1.759 174.845 176.600 0.007 0.000 0.939 87 K CA -0.426 55.856 56.287 -0.007 0.000 0.812 87 K CB 2.436 34.911 32.500 -0.041 0.000 1.301 87 K HN 0.219 nan 8.250 nan 0.000 0.433 88 A N 2.681 125.555 122.820 0.091 0.000 2.359 88 A HA 0.725 5.047 4.320 0.003 0.000 0.303 88 A C -1.298 176.382 177.584 0.160 0.000 1.066 88 A CA -0.603 51.493 52.037 0.099 0.000 0.730 88 A CB 0.357 19.474 19.000 0.196 0.000 1.211 88 A HN 0.606 nan 8.150 nan 0.000 0.439 89 I N 3.947 124.619 120.570 0.169 0.000 2.493 89 I HA 0.367 4.539 4.170 0.003 0.000 0.279 89 I C -2.678 173.637 176.117 0.329 0.000 1.045 89 I CA -1.499 59.934 61.300 0.223 0.000 1.106 89 I CB 2.434 40.548 38.000 0.191 0.000 1.216 89 I HN 0.338 nan 8.210 nan 0.000 0.459 90 P HA 0.191 nan 4.420 nan 0.000 0.286 90 P C -0.719 176.710 177.300 0.214 0.000 1.261 90 P CA -0.452 62.764 63.100 0.192 0.000 0.821 90 P CB 0.600 32.300 31.700 0.000 0.000 1.013 91 H N 3.970 122.934 119.070 -0.176 0.000 2.964 91 H HA 0.035 4.593 4.556 0.003 0.000 0.328 91 H C -1.472 173.757 175.328 -0.164 0.000 1.030 91 H CA -0.906 54.830 56.048 -0.519 0.000 1.445 91 H CB 0.538 29.747 29.762 -0.923 0.000 1.449 91 H HN 0.237 nan 8.280 nan 0.000 0.581 92 P HA -0.059 nan 4.420 nan 0.000 0.228 92 P C 1.247 178.592 177.300 0.076 0.000 1.151 92 P CA 1.253 64.322 63.100 -0.053 0.000 0.770 92 P CB 0.088 31.723 31.700 -0.109 0.000 0.786 93 G N -1.774 107.202 108.800 0.293 0.000 2.572 93 G HA2 -0.122 3.840 3.960 0.003 0.000 0.216 93 G HA3 -0.122 3.840 3.960 0.003 0.000 0.216 93 G C 0.128 175.129 174.900 0.168 0.000 1.133 93 G CA -0.200 45.054 45.100 0.256 0.000 0.791 93 G HN 0.207 nan 8.290 nan 0.000 0.538 94 F N 1.144 121.126 119.950 0.055 0.000 2.427 94 F HA 0.352 4.881 4.527 0.004 0.000 0.352 94 F C 1.433 177.246 175.800 0.022 0.000 1.100 94 F CA -0.880 57.138 58.000 0.029 0.000 1.191 94 F CB 0.936 39.943 39.000 0.012 0.000 1.128 94 F HN -0.140 nan 8.300 nan 0.000 0.533 95 L N 3.519 124.623 121.223 -0.199 0.000 2.556 95 L HA -0.172 4.170 4.340 0.003 0.000 0.230 95 L C 0.499 177.260 176.870 -0.181 0.000 1.163 95 L CA 1.094 55.891 54.840 -0.071 0.000 0.819 95 L CB -0.681 41.394 42.059 0.028 0.000 0.939 95 L HN 0.605 nan 8.230 nan 0.000 0.452 96 E N -0.308 119.676 120.200 -0.359 0.000 2.028 96 E HA 0.136 4.488 4.350 0.003 0.000 0.275 96 E C -0.866 175.453 176.600 -0.468 0.000 1.171 96 E CA -0.258 55.959 56.400 -0.304 0.000 1.186 96 E CB 0.055 29.630 29.700 -0.207 0.000 1.256 96 E HN 0.174 nan 8.360 nan 0.000 0.474 97 Y N 0.558 120.644 120.300 -0.358 0.000 2.300 97 Y HA 0.200 4.751 4.550 0.002 0.000 0.328 97 Y C 0.696 176.179 175.900 -0.695 0.000 1.270 97 Y CA -0.603 57.146 58.100 -0.585 0.000 1.352 97 Y CB 0.728 38.676 38.460 -0.853 0.000 1.286 97 Y HN 0.159 nan 8.280 nan 0.000 0.536 98 D N 0.962 121.050 120.400 -0.519 0.000 2.464 98 D HA 0.181 4.823 4.640 0.003 0.000 0.243 98 D C -1.462 174.583 176.300 -0.426 0.000 1.104 98 D CA -0.613 53.157 54.000 -0.383 0.000 0.883 98 D CB -0.032 40.647 40.800 -0.202 0.000 1.050 98 D HN 0.336 nan 8.370 nan 0.000 0.524 99 Y N 2.180 122.401 120.300 -0.130 0.000 2.960 99 Y HA 0.225 4.776 4.550 0.003 0.000 0.393 99 Y C 1.906 177.946 175.900 0.234 0.000 1.118 99 Y CA -0.406 57.703 58.100 0.014 0.000 1.850 99 Y CB -0.056 38.403 38.460 -0.002 0.000 1.827 99 Y HN 0.225 nan 8.280 nan 0.000 0.463 100 S N 0.684 116.513 115.700 0.216 0.000 2.472 100 S HA -0.176 4.296 4.470 0.003 0.000 0.213 100 S C 1.005 175.753 174.600 0.247 0.000 1.064 100 S CA 1.087 59.427 58.200 0.234 0.000 1.144 100 S CB -0.276 63.004 63.200 0.134 0.000 1.085 100 S HN 0.594 nan 8.310 nan 0.000 0.405 101 N N 2.678 121.477 118.700 0.164 0.000 3.103 101 N HA 0.044 4.786 4.740 0.003 0.000 0.305 101 N C -1.012 174.427 175.510 -0.119 0.000 1.232 101 N CA 0.116 53.083 53.050 -0.139 0.000 1.190 101 N CB -0.113 38.152 38.487 -0.370 0.000 1.461 101 N HN 0.292 nan 8.380 nan 0.000 0.538 102 D N 1.808 122.196 120.400 -0.019 0.000 2.402 102 D HA 0.234 4.876 4.640 0.003 0.000 0.235 102 D C -0.740 175.362 176.300 -0.331 0.000 1.226 102 D CA -0.090 53.822 54.000 -0.147 0.000 0.918 102 D CB 0.275 41.109 40.800 0.056 0.000 1.043 102 D HN 0.186 nan 8.370 nan 0.000 0.506 103 L N 3.639 124.630 121.223 -0.388 0.000 2.591 103 L HA 0.523 4.865 4.340 0.003 0.000 0.257 103 L C -1.938 174.848 176.870 -0.139 0.000 0.935 103 L CA -0.519 54.126 54.840 -0.324 0.000 0.873 103 L CB 1.953 43.645 42.059 -0.611 0.000 1.397 103 L HN 0.346 nan 8.230 nan 0.000 0.414 104 M N 4.711 124.327 119.600 0.025 0.000 2.284 104 M HA 0.519 5.001 4.480 0.003 0.000 0.281 104 M C -2.075 174.335 176.300 0.182 0.000 1.083 104 M CA -0.385 55.006 55.300 0.153 0.000 0.965 104 M CB 1.626 34.226 32.600 -0.001 0.000 1.717 104 M HN 0.559 nan 8.290 nan 0.000 0.479 105 L N 4.380 125.765 121.223 0.270 0.000 2.334 105 L HA 0.579 4.921 4.340 0.003 0.000 0.277 105 L C -1.206 175.766 176.870 0.170 0.000 1.075 105 L CA -0.844 54.127 54.840 0.219 0.000 0.804 105 L CB 1.525 43.674 42.059 0.150 0.000 1.174 105 L HN 0.609 nan 8.230 nan 0.000 0.438 106 L N 4.026 125.331 121.223 0.137 0.000 2.406 106 L HA 0.386 4.728 4.340 0.003 0.000 0.270 106 L C -0.288 176.474 176.870 -0.181 0.000 0.982 106 L CA -0.100 54.694 54.840 -0.077 0.000 0.843 106 L CB 1.517 43.463 42.059 -0.189 0.000 1.225 106 L HN 0.450 nan 8.230 nan 0.000 0.412 107 R N 4.591 124.848 120.500 -0.405 0.000 2.216 107 R HA 0.482 4.824 4.340 0.003 0.000 0.332 107 R C -0.578 175.469 176.300 -0.421 0.000 1.056 107 R CA -0.519 55.111 56.100 -0.783 0.000 0.901 107 R CB 0.447 30.140 30.300 -1.013 0.000 1.039 107 R HN 0.623 nan 8.270 nan 0.000 0.456 108 L N 2.077 123.080 121.223 -0.367 0.000 2.476 108 L HA -0.002 4.340 4.340 0.003 0.000 0.264 108 L C 1.649 178.422 176.870 -0.162 0.000 1.224 108 L CA 0.109 54.840 54.840 -0.183 0.000 0.821 108 L CB 1.054 43.036 42.059 -0.129 0.000 1.101 108 L HN 0.723 nan 8.230 nan 0.000 0.488 109 S N 1.151 116.818 115.700 -0.055 0.000 2.320 109 S HA -0.019 4.453 4.470 0.003 0.000 0.180 109 S C 0.458 175.031 174.600 -0.044 0.000 1.145 109 S CA 0.272 58.452 58.200 -0.033 0.000 1.444 109 S CB 0.081 63.310 63.200 0.050 0.000 0.843 109 S HN 0.631 nan 8.310 nan 0.000 0.406 110 K N 2.107 122.501 120.400 -0.010 0.000 2.270 110 K HA 0.437 4.759 4.320 0.003 0.000 0.276 110 K C -2.806 173.776 176.600 -0.030 0.000 1.023 110 K CA -1.666 54.609 56.287 -0.020 0.000 0.955 110 K CB 0.148 32.643 32.500 -0.008 0.000 0.975 110 K HN 0.143 nan 8.250 nan 0.000 0.471 111 P HA -0.063 nan 4.420 nan 0.000 0.270 111 P C -0.908 176.387 177.300 -0.009 0.000 1.227 111 P CA -0.169 62.919 63.100 -0.021 0.000 0.788 111 P CB 0.532 32.229 31.700 -0.005 0.000 0.926 112 A N 1.047 123.870 122.820 0.005 0.000 2.354 112 A HA 0.192 4.514 4.320 0.003 0.000 0.269 112 A C 0.089 177.685 177.584 0.020 0.000 1.109 112 A CA -0.079 51.967 52.037 0.015 0.000 0.800 112 A CB -0.315 18.705 19.000 0.035 0.000 1.045 112 A HN 0.457 nan 8.150 nan 0.000 0.489 113 D N 2.474 122.884 120.400 0.016 0.000 2.508 113 D HA 0.198 4.840 4.640 0.003 0.000 0.224 113 D C 0.218 176.535 176.300 0.028 0.000 1.171 113 D CA -0.239 53.772 54.000 0.018 0.000 1.006 113 D CB -0.282 40.525 40.800 0.011 0.000 1.073 113 D HN 0.297 nan 8.370 nan 0.000 0.513 114 I N 3.484 124.075 120.570 0.035 0.000 2.907 114 I HA -0.059 4.113 4.170 0.003 0.000 0.285 114 I C 1.226 177.365 176.117 0.037 0.000 1.189 114 I CA 0.673 62.000 61.300 0.044 0.000 1.376 114 I CB -1.399 36.630 38.000 0.049 0.000 1.420 114 I HN 0.317 nan 8.210 nan 0.000 0.544 115 T N 1.411 115.987 114.554 0.036 0.000 2.633 115 T HA 0.374 4.726 4.350 0.003 0.000 0.262 115 T C 0.750 175.469 174.700 0.031 0.000 0.920 115 T CA -0.577 61.541 62.100 0.029 0.000 1.062 115 T CB 0.841 69.722 68.868 0.022 0.000 1.390 115 T HN 0.347 nan 8.240 nan 0.000 0.549 116 D N 0.452 120.865 120.400 0.022 0.000 2.144 116 D HA 0.017 4.659 4.640 0.003 0.000 0.200 116 D C 1.786 178.093 176.300 0.011 0.000 0.978 116 D CA 1.240 55.252 54.000 0.020 0.000 0.833 116 D CB -0.065 40.742 40.800 0.011 0.000 0.961 116 D HN 0.619 nan 8.370 nan 0.000 0.470 117 T N -0.681 113.874 114.554 0.003 0.000 3.144 117 T HA 0.173 4.525 4.350 0.003 0.000 0.249 117 T C -0.296 174.399 174.700 -0.008 0.000 1.089 117 T CA -0.034 62.056 62.100 -0.016 0.000 0.989 117 T CB 0.065 68.921 68.868 -0.020 0.000 0.992 117 T HN -0.184 nan 8.240 nan 0.000 0.540 118 V N 2.368 122.294 119.914 0.021 0.000 2.629 118 V HA 0.434 4.556 4.120 0.003 0.000 0.263 118 V C -0.770 175.370 176.094 0.077 0.000 0.959 118 V CA -0.962 61.365 62.300 0.045 0.000 0.869 118 V CB 1.361 33.212 31.823 0.046 0.000 1.060 118 V HN 0.175 nan 8.190 nan 0.000 0.474 119 K N 4.285 124.755 120.400 0.116 0.000 2.324 119 K HA 0.663 4.985 4.320 0.003 0.000 0.253 119 K C -2.911 173.832 176.600 0.238 0.000 0.932 119 K CA -1.913 54.472 56.287 0.163 0.000 0.799 119 K CB 3.049 35.661 32.500 0.186 0.000 1.154 119 K HN 0.253 nan 8.250 nan 0.000 0.425 120 P HA 0.219 nan 4.420 nan 0.000 0.274 120 P C -0.796 176.591 177.300 0.145 0.000 1.231 120 P CA -0.426 62.776 63.100 0.170 0.000 0.790 120 P CB 0.708 32.473 31.700 0.108 0.000 0.951 121 I N 0.923 121.534 120.570 0.069 0.000 2.562 121 I HA 0.336 4.508 4.170 0.003 0.000 0.301 121 I C -0.124 175.924 176.117 -0.115 0.000 1.003 121 I CA -0.681 60.532 61.300 -0.144 0.000 1.127 121 I CB 1.698 39.400 38.000 -0.497 0.000 1.304 121 I HN 0.339 nan 8.210 nan 0.000 0.446 122 T N 5.573 120.042 114.554 -0.141 0.000 2.869 122 T HA 0.423 4.775 4.350 0.003 0.000 0.295 122 T C 0.135 174.779 174.700 -0.093 0.000 0.987 122 T CA -0.686 61.357 62.100 -0.094 0.000 1.109 122 T CB 0.647 69.468 68.868 -0.078 0.000 0.932 122 T HN 0.405 nan 8.240 nan 0.000 0.518 123 L N 3.351 124.539 121.223 -0.058 0.000 2.479 123 L HA 0.341 4.683 4.340 0.003 0.000 0.270 123 L C -1.742 175.105 176.870 -0.037 0.000 1.236 123 L CA -1.823 52.994 54.840 -0.039 0.000 0.823 123 L CB -0.281 41.766 42.059 -0.020 0.000 1.098 123 L HN 0.534 nan 8.230 nan 0.000 0.500 124 P HA 0.349 nan 4.420 nan 0.000 0.286 124 P C -0.913 176.381 177.300 -0.010 0.000 1.261 124 P CA -0.459 62.629 63.100 -0.019 0.000 0.821 124 P CB 1.579 33.273 31.700 -0.009 0.000 1.013 129 E N 3.724 123.916 120.200 -0.013 0.000 2.167 129 E HA 0.301 4.653 4.350 0.003 0.000 0.284 129 E C -2.270 174.322 176.600 -0.014 0.000 1.016 129 E CA -1.817 54.576 56.400 -0.012 0.000 0.817 129 E CB 0.830 30.523 29.700 -0.012 0.000 1.080 129 E HN 0.120 nan 8.360 nan 0.000 0.397 130 P HA 0.063 nan 4.420 nan 0.000 0.272 130 P C -1.186 176.103 177.300 -0.017 0.000 1.223 130 P CA -0.192 62.897 63.100 -0.019 0.000 0.784 130 P CB 0.593 32.279 31.700 -0.024 0.000 0.923 131 K N 2.282 122.671 120.400 -0.019 0.000 2.118 131 K HA 0.480 4.802 4.320 0.003 0.000 0.267 131 K C 0.158 176.747 176.600 -0.017 0.000 0.991 131 K CA -0.966 55.311 56.287 -0.016 0.000 0.916 131 K CB 0.715 33.206 32.500 -0.015 0.000 1.041 131 K HN 0.322 nan 8.250 nan 0.000 0.455 132 L N 1.442 122.657 121.223 -0.014 0.000 2.439 132 L HA 0.144 4.486 4.340 0.003 0.000 0.269 132 L C 1.380 178.242 176.870 -0.014 0.000 1.179 132 L CA 0.850 55.682 54.840 -0.013 0.000 0.828 132 L CB 0.305 42.359 42.059 -0.009 0.000 1.106 132 L HN 1.153 nan 8.230 nan 0.000 0.467 133 G N 1.371 110.162 108.800 -0.015 0.000 2.241 133 G HA2 -0.280 3.682 3.960 0.003 0.000 0.244 133 G HA3 -0.280 3.682 3.960 0.003 0.000 0.244 133 G C 0.459 175.349 174.900 -0.016 0.000 0.998 133 G CA 0.179 45.271 45.100 -0.014 0.000 0.621 133 G HN 0.560 nan 8.290 nan 0.000 0.519 134 S N 1.071 116.758 115.700 -0.021 0.000 2.566 134 S HA 0.432 4.904 4.470 0.003 0.000 0.280 134 S C 0.622 175.207 174.600 -0.026 0.000 1.343 134 S CA 0.896 59.082 58.200 -0.024 0.000 1.036 134 S CB 0.864 64.046 63.200 -0.030 0.000 0.866 134 S HN 0.503 nan 8.310 nan 0.000 0.526 135 T N 3.064 117.606 114.554 -0.020 0.000 2.733 135 T HA 0.370 4.722 4.350 0.003 0.000 0.294 135 T C -0.021 174.667 174.700 -0.020 0.000 0.956 135 T CA -0.482 61.608 62.100 -0.015 0.000 0.987 135 T CB -0.215 68.651 68.868 -0.004 0.000 0.920 135 T HN 0.604 nan 8.240 nan 0.000 0.470 136 c N 3.612 122.191 118.600 -0.036 0.000 2.358 136 c HA 0.782 5.354 4.570 0.003 0.000 0.354 136 c C 0.078 174.152 174.090 -0.025 0.000 1.183 136 c CA -1.031 55.265 56.329 -0.055 0.000 2.150 136 c CB 0.606 43.041 42.510 -0.127 0.000 2.361 136 c HN 0.809 nan 8.230 nan 0.000 0.535 137 L N 2.210 123.425 121.223 -0.013 0.000 2.365 137 L HA 0.832 5.175 4.340 0.003 0.000 0.273 137 L C -0.242 176.634 176.870 0.009 0.000 1.000 137 L CA -0.033 54.822 54.840 0.026 0.000 0.819 137 L CB 1.268 43.373 42.059 0.077 0.000 1.284 137 L HN 0.886 nan 8.230 nan 0.000 0.418 138 A N 2.962 125.786 122.820 0.006 0.000 2.393 138 A HA 0.898 5.220 4.320 0.003 0.000 0.306 138 A C -0.920 176.656 177.584 -0.013 0.000 1.050 138 A CA -0.061 51.996 52.037 0.034 0.000 0.724 138 A CB 1.583 20.624 19.000 0.068 0.000 1.248 138 A HN 0.834 nan 8.150 nan 0.000 0.424 139 S N 0.317 116.019 115.700 0.004 0.000 2.667 139 S HA 1.008 5.480 4.470 0.003 0.000 0.292 139 S C -0.133 174.387 174.600 -0.133 0.000 1.126 139 S CA -0.366 57.725 58.200 -0.181 0.000 0.881 139 S CB 1.737 64.721 63.200 -0.360 0.000 1.132 139 S HN 2.551 nan 8.310 nan 0.000 0.492 140 G N -0.698 107.850 108.800 -0.421 0.000 2.347 140 G HA2 0.306 4.268 3.960 0.003 0.000 0.303 140 G HA3 0.306 4.268 3.960 0.003 0.000 0.303 140 G C -1.144 173.569 174.900 -0.312 0.000 1.481 140 G CA -0.906 44.057 45.100 -0.229 0.000 0.914 140 G HN 0.645 nan 8.290 nan 0.000 0.638 141 W N 1.435 122.754 121.300 0.033 0.000 3.391 141 W HA 0.369 5.031 4.660 0.003 0.000 0.372 141 W C 1.172 177.494 176.519 -0.330 0.000 1.171 141 W CA 0.036 57.314 57.345 -0.111 0.000 1.862 141 W CB 0.553 29.932 29.460 -0.135 0.000 1.048 141 W HN 0.822 nan 8.180 nan 0.000 0.726 142 G N 1.180 109.840 108.800 -0.234 0.000 2.611 142 G HA2 0.179 4.141 3.960 0.003 0.000 0.273 142 G HA3 0.179 4.141 3.960 0.003 0.000 0.273 142 G C 0.287 174.848 174.900 -0.565 0.000 1.305 142 G CA -0.394 44.324 45.100 -0.637 0.000 1.010 142 G HN 0.032 nan 8.290 nan 0.000 0.509 143 S N -1.263 114.066 115.700 -0.619 0.000 2.573 143 S HA 0.103 4.575 4.470 0.003 0.000 0.277 143 S C 1.190 175.689 174.600 -0.169 0.000 1.346 143 S CA 0.244 58.313 58.200 -0.218 0.000 1.034 143 S CB 0.775 64.006 63.200 0.051 0.000 0.879 143 S HN 0.703 nan 8.310 nan 0.000 0.528 144 I N -1.233 119.255 120.570 -0.137 0.000 3.941 144 I HA 0.170 4.342 4.170 0.003 0.000 0.321 144 I C 0.694 176.774 176.117 -0.062 0.000 1.284 144 I CA -0.409 60.784 61.300 -0.177 0.000 1.226 144 I CB -0.507 37.325 38.000 -0.280 0.000 1.045 144 I HN 0.678 nan 8.210 nan 0.000 0.420 145 T N -1.386 113.169 114.554 0.002 0.000 2.829 145 T HA 0.448 4.800 4.350 0.003 0.000 0.282 145 T C -2.010 172.732 174.700 0.069 0.000 0.990 145 T CA -1.861 60.255 62.100 0.028 0.000 1.028 145 T CB 1.901 70.786 68.868 0.028 0.000 0.951 145 T HN -0.196 nan 8.240 nan 0.000 0.460 146 P HA -0.141 nan 4.420 nan 0.000 0.214 146 P C 1.631 178.959 177.300 0.046 0.000 1.163 146 P CA 1.307 64.444 63.100 0.062 0.000 0.889 146 P CB 0.091 31.810 31.700 0.033 0.000 0.790 147 T N -1.839 112.681 114.554 -0.056 0.000 3.031 147 T HA 0.057 4.409 4.350 0.003 0.000 0.236 147 T C 0.653 175.077 174.700 -0.460 0.000 1.005 147 T CA 0.274 62.248 62.100 -0.211 0.000 1.230 147 T CB -0.534 68.244 68.868 -0.149 0.000 0.913 147 T HN -0.223 nan 8.240 nan 0.000 0.419 148 K N 1.779 122.019 120.400 -0.267 0.000 2.414 148 K HA 0.188 4.510 4.320 0.003 0.000 0.272 148 K C -0.720 175.790 176.600 -0.149 0.000 0.993 148 K CA -0.139 55.991 56.287 -0.262 0.000 0.964 148 K CB -0.166 32.279 32.500 -0.092 0.000 0.925 148 K HN 0.318 nan 8.250 nan 0.000 0.487 149 F N 1.912 121.917 119.950 0.093 0.000 2.351 149 F HA 0.176 4.705 4.527 0.003 0.000 0.362 149 F C 0.644 176.596 175.800 0.253 0.000 1.131 149 F CA -0.541 57.581 58.000 0.202 0.000 1.187 149 F CB 0.298 39.480 39.000 0.303 0.000 1.434 149 F HN 0.210 nan 8.300 nan 0.000 0.553 150 Q N 3.374 123.413 119.800 0.397 0.000 2.563 150 Q HA 0.263 4.605 4.340 0.003 0.000 0.232 150 Q C -0.603 175.591 176.000 0.322 0.000 1.106 150 Q CA -0.642 55.327 55.803 0.276 0.000 0.913 150 Q CB 0.737 29.549 28.738 0.123 0.000 1.175 150 Q HN 0.252 nan 8.270 nan 0.000 0.540 151 F N 1.353 121.313 119.950 0.017 0.000 2.539 151 F HA 0.021 4.550 4.527 0.003 0.000 0.340 151 F C 1.504 177.297 175.800 -0.012 0.000 1.185 151 F CA -0.348 57.636 58.000 -0.026 0.000 1.333 151 F CB 0.269 39.224 39.000 -0.074 0.000 1.152 151 F HN 0.228 nan 8.300 nan 0.000 0.602 152 T N -1.971 112.674 114.554 0.150 0.000 2.902 152 T HA 0.352 4.704 4.350 0.003 0.000 0.283 152 T C 0.310 175.222 174.700 0.353 0.000 1.009 152 T CA -0.815 61.389 62.100 0.173 0.000 1.051 152 T CB 1.662 70.560 68.868 0.051 0.000 0.999 152 T HN 0.371 nan 8.240 nan 0.000 0.474 153 D N 0.495 121.092 120.400 0.328 0.000 2.162 153 D HA 0.047 4.689 4.640 0.003 0.000 0.205 153 D C 0.282 176.880 176.300 0.495 0.000 0.964 153 D CA 0.878 55.102 54.000 0.373 0.000 0.847 153 D CB 0.042 41.008 40.800 0.276 0.000 0.988 153 D HN 0.639 nan 8.370 nan 0.000 0.480 154 D N 0.638 121.300 120.400 0.436 0.000 2.264 154 D HA 0.164 4.806 4.640 0.003 0.000 0.249 154 D C 0.099 176.528 176.300 0.216 0.000 1.070 154 D CA -0.586 53.614 54.000 0.333 0.000 0.912 154 D CB 2.070 42.954 40.800 0.140 0.000 1.193 154 D HN -0.052 nan 8.370 nan 0.000 0.427 155 L N 2.752 123.885 121.223 -0.150 0.000 2.369 155 L HA 0.134 4.477 4.340 0.003 0.000 0.279 155 L C -1.174 175.389 176.870 -0.512 0.000 1.108 155 L CA -0.003 54.359 54.840 -0.796 0.000 0.852 155 L CB -0.206 41.267 42.059 -0.975 0.000 1.169 155 L HN 0.194 nan 8.230 nan 0.000 0.452 156 Y N 3.708 123.670 120.300 -0.562 0.000 2.376 156 Y HA 0.522 5.074 4.550 0.004 0.000 0.325 156 Y C 0.367 175.948 175.900 -0.532 0.000 1.199 156 Y CA -0.372 57.458 58.100 -0.451 0.000 1.206 156 Y CB 1.492 39.774 38.460 -0.297 0.000 1.229 156 Y HN 0.565 nan 8.280 nan 0.000 0.480 157 c N 1.887 120.133 118.600 -0.590 0.000 2.614 157 c HA 0.859 5.431 4.570 0.003 0.000 0.320 157 c C -0.526 173.227 174.090 -0.562 0.000 1.200 157 c CA -0.986 54.933 56.329 -0.683 0.000 1.700 157 c CB 1.659 43.510 42.510 -1.098 0.000 2.275 157 c HN 0.645 nan 8.230 nan 0.000 0.492 158 V N 2.875 122.675 119.914 -0.191 0.000 3.120 158 V HA 0.540 4.662 4.120 0.003 0.000 0.303 158 V C -1.653 174.524 176.094 0.138 0.000 1.238 158 V CA -0.426 61.917 62.300 0.071 0.000 1.008 158 V CB 2.363 34.223 31.823 0.062 0.000 1.064 158 V HN 0.910 nan 8.190 nan 0.000 0.434 159 N N 5.100 123.916 118.700 0.194 0.000 2.444 159 N HA 0.591 5.333 4.740 0.003 0.000 0.262 159 N C -0.939 174.609 175.510 0.064 0.000 0.974 159 N CA -0.134 52.987 53.050 0.120 0.000 0.933 159 N CB 1.630 40.188 38.487 0.119 0.000 1.137 159 N HN 0.556 nan 8.380 nan 0.000 0.498 160 L N 0.999 122.236 121.223 0.022 0.000 2.304 160 L HA 0.559 4.901 4.340 0.003 0.000 0.268 160 L C 0.308 177.168 176.870 -0.017 0.000 1.010 160 L CA -0.903 53.939 54.840 0.003 0.000 0.813 160 L CB 1.270 43.314 42.059 -0.025 0.000 1.315 160 L HN 0.176 nan 8.230 nan 0.000 0.445 161 K N 0.744 121.135 120.400 -0.014 0.000 2.244 161 K HA 0.445 4.767 4.320 0.003 0.000 0.260 161 K C -1.114 175.467 176.600 -0.031 0.000 0.951 161 K CA -0.673 55.602 56.287 -0.019 0.000 0.826 161 K CB 1.577 34.074 32.500 -0.006 0.000 1.108 161 K HN 0.302 nan 8.250 nan 0.000 0.433 162 L N 6.330 127.529 121.223 -0.040 0.000 2.433 162 L HA 0.258 4.600 4.340 0.003 0.000 0.284 162 L C -1.097 175.761 176.870 -0.021 0.000 1.120 162 L CA 0.315 55.130 54.840 -0.042 0.000 0.879 162 L CB -0.269 41.761 42.059 -0.048 0.000 1.232 162 L HN 0.544 nan 8.230 nan 0.000 0.454 163 L N 5.902 127.118 121.223 -0.011 0.000 2.439 163 L HA 0.535 4.878 4.340 0.003 0.000 0.259 163 L C -1.982 174.887 176.870 -0.002 0.000 1.129 163 L CA -2.101 52.736 54.840 -0.005 0.000 0.803 163 L CB 0.259 42.317 42.059 -0.002 0.000 1.161 163 L HN 0.418 nan 8.230 nan 0.000 0.462 164 P HA 0.141 nan 4.420 nan 0.000 0.279 164 P C -0.049 177.256 177.300 0.007 0.000 1.239 164 P CA -0.303 62.798 63.100 0.003 0.000 0.789 164 P CB 0.470 32.171 31.700 0.001 0.000 0.933 165 N N 1.314 120.024 118.700 0.016 0.000 2.405 165 N HA -0.208 4.534 4.740 0.003 0.000 0.189 165 N C 0.911 176.436 175.510 0.025 0.000 1.021 165 N CA 0.916 53.982 53.050 0.027 0.000 0.891 165 N CB 0.128 38.639 38.487 0.040 0.000 0.955 165 N HN 0.592 nan 8.380 nan 0.000 0.443 166 E N 0.393 120.602 120.200 0.015 0.000 2.208 166 E HA -0.118 4.234 4.350 0.003 0.000 0.193 166 E C 0.985 177.582 176.600 -0.004 0.000 0.988 166 E CA 0.509 56.915 56.400 0.011 0.000 0.828 166 E CB 0.049 29.753 29.700 0.007 0.000 0.763 166 E HN 0.305 nan 8.360 nan 0.000 0.478 167 D N 0.600 120.991 120.400 -0.015 0.000 2.144 167 D HA -0.114 4.528 4.640 0.003 0.000 0.199 167 D C 1.921 178.175 176.300 -0.078 0.000 0.984 167 D CA 0.715 54.691 54.000 -0.039 0.000 0.834 167 D CB -0.125 40.655 40.800 -0.034 0.000 0.955 167 D HN 0.176 nan 8.370 nan 0.000 0.465 168 c N 0.674 119.239 118.600 -0.058 0.000 2.476 168 c HA 0.021 4.593 4.570 0.003 0.000 0.278 168 c C 2.876 176.953 174.090 -0.022 0.000 1.274 168 c CA 0.832 57.111 56.329 -0.083 0.000 1.713 168 c CB -0.895 41.621 42.510 0.010 0.000 2.039 168 c HN 0.366 nan 8.230 nan 0.000 0.484 169 A N -0.109 122.741 122.820 0.050 0.000 2.019 169 A HA -0.213 4.109 4.320 0.003 0.000 0.219 169 A C 2.210 179.822 177.584 0.047 0.000 1.164 169 A CA 1.752 53.844 52.037 0.091 0.000 0.644 169 A CB -0.532 18.514 19.000 0.077 0.000 0.805 169 A HN 0.692 nan 8.150 nan 0.000 0.449 170 K N -0.565 119.832 120.400 -0.005 0.000 2.025 170 K HA -0.038 4.284 4.320 0.003 0.000 0.207 170 K C 2.082 178.655 176.600 -0.044 0.000 1.049 170 K CA 1.190 57.464 56.287 -0.021 0.000 0.933 170 K CB -0.210 32.269 32.500 -0.035 0.000 0.714 170 K HN 0.403 nan 8.250 nan 0.000 0.438 171 A N 0.510 123.257 122.820 -0.122 0.000 2.030 171 A HA 0.017 4.339 4.320 0.003 0.000 0.215 171 A C 0.311 177.810 177.584 -0.142 0.000 1.164 171 A CA 0.392 52.312 52.037 -0.195 0.000 0.697 171 A CB -0.143 18.660 19.000 -0.330 0.000 0.827 171 A HN 0.235 nan 8.150 nan 0.000 0.457 172 H N -1.034 118.090 119.070 0.089 0.000 2.463 172 H HA 0.422 4.980 4.556 0.004 0.000 0.332 172 H C 0.771 176.191 175.328 0.154 0.000 1.127 172 H CA -0.826 55.330 56.048 0.180 0.000 1.238 172 H CB 1.236 31.249 29.762 0.419 0.000 1.478 172 H HN 0.160 nan 8.280 nan 0.000 0.499 173 I N 0.658 121.386 120.570 0.264 0.000 3.059 173 I HA -0.056 4.116 4.170 0.003 0.000 0.270 173 I C 0.265 176.440 176.117 0.096 0.000 1.238 173 I CA 0.657 62.040 61.300 0.139 0.000 1.478 173 I CB 0.122 38.182 38.000 0.100 0.000 1.097 173 I HN 0.408 nan 8.210 nan 0.000 0.455 174 E N 1.500 121.769 120.200 0.115 0.000 2.283 174 E HA 0.205 4.557 4.350 0.003 0.000 0.271 174 E C -0.121 176.528 176.600 0.080 0.000 1.031 174 E CA -0.670 55.691 56.400 -0.066 0.000 0.868 174 E CB 0.689 30.122 29.700 -0.446 0.000 1.094 174 E HN -0.087 nan 8.360 nan 0.000 0.401 175 K N 1.147 121.543 120.400 -0.008 0.000 2.491 175 K HA 0.039 4.361 4.320 0.003 0.000 0.279 175 K C -0.714 176.085 176.600 0.331 0.000 1.026 175 K CA 0.187 56.539 56.287 0.109 0.000 1.070 175 K CB 0.293 32.798 32.500 0.009 0.000 0.887 175 K HN 0.232 nan 8.250 nan 0.000 0.481 176 V N 4.224 124.317 119.914 0.299 0.000 2.313 176 V HA 0.158 4.280 4.120 0.003 0.000 0.278 176 V C 0.518 176.726 176.094 0.189 0.000 1.017 176 V CA -0.595 61.892 62.300 0.312 0.000 0.823 176 V CB 1.280 33.251 31.823 0.247 0.000 1.010 176 V HN 0.920 nan 8.190 nan 0.000 0.443 177 T N -0.010 114.657 114.554 0.188 0.000 2.919 177 T HA 0.360 4.712 4.350 0.003 0.000 0.282 177 T C 0.573 175.336 174.700 0.105 0.000 1.020 177 T CA -0.441 61.733 62.100 0.124 0.000 0.994 177 T CB 1.487 70.425 68.868 0.117 0.000 1.180 177 T HN 0.580 nan 8.240 nan 0.000 0.566 178 D N -0.561 119.879 120.400 0.067 0.000 2.348 178 D HA 0.178 4.820 4.640 0.003 0.000 0.248 178 D C 1.167 177.490 176.300 0.039 0.000 1.142 178 D CA 0.155 54.179 54.000 0.041 0.000 0.904 178 D CB -0.583 40.223 40.800 0.009 0.000 0.901 178 D HN 0.663 nan 8.370 nan 0.000 0.523 179 A N -0.446 122.432 122.820 0.097 0.000 2.508 179 A HA 0.369 4.691 4.320 0.003 0.000 0.257 179 A C 0.519 178.232 177.584 0.216 0.000 1.226 179 A CA -0.418 51.713 52.037 0.156 0.000 0.947 179 A CB 0.065 19.210 19.000 0.242 0.000 1.079 179 A HN 0.175 nan 8.150 nan 0.000 0.531 180 M N 0.299 119.998 119.600 0.167 0.000 2.456 180 M HA 0.517 4.999 4.480 0.003 0.000 0.324 180 M C -1.439 174.925 176.300 0.107 0.000 1.124 180 M CA -0.835 54.558 55.300 0.155 0.000 0.959 180 M CB 2.147 34.854 32.600 0.179 0.000 1.692 180 M HN 0.054 nan 8.290 nan 0.000 0.444 181 L N 2.042 123.330 121.223 0.108 0.000 2.322 181 L HA 0.491 4.833 4.340 0.003 0.000 0.281 181 L C -1.113 175.821 176.870 0.107 0.000 1.014 181 L CA -0.464 54.431 54.840 0.091 0.000 0.815 181 L CB 1.594 43.708 42.059 0.092 0.000 1.247 181 L HN 0.849 nan 8.230 nan 0.000 0.421 182 c N 4.622 123.260 118.600 0.064 0.000 2.295 182 c HA 0.937 5.509 4.570 0.003 0.000 0.331 182 c C 0.091 174.218 174.090 0.063 0.000 1.280 182 c CA -0.215 56.152 56.329 0.063 0.000 1.746 182 c CB -0.382 42.141 42.510 0.022 0.000 2.328 182 c HN 0.963 nan 8.230 nan 0.000 0.521 183 A N 4.364 127.260 122.820 0.127 0.000 2.587 183 A HA 1.030 5.352 4.320 0.003 0.000 0.293 183 A C -0.157 177.496 177.584 0.115 0.000 1.087 183 A CA 0.272 52.334 52.037 0.041 0.000 0.692 183 A CB 1.333 20.220 19.000 -0.188 0.000 1.291 183 A HN 2.281 nan 8.150 nan 0.000 0.407 184 G N -0.311 108.521 108.800 0.053 0.000 2.339 184 G HA2 0.454 4.416 3.960 0.003 0.000 0.275 184 G HA3 0.454 4.416 3.960 0.003 0.000 0.275 184 G C -0.442 174.484 174.900 0.044 0.000 1.323 184 G CA 0.536 45.681 45.100 0.075 0.000 0.927 184 G HN 1.038 nan 8.290 nan 0.000 0.486 185 E N -1.340 118.889 120.200 0.048 0.000 4.266 185 E HA 0.652 5.004 4.350 0.003 0.000 0.262 185 E C 1.119 177.738 176.600 0.031 0.000 0.941 185 E CA 0.622 57.044 56.400 0.035 0.000 1.317 185 E CB 0.213 29.938 29.700 0.041 0.000 2.138 185 E HN 1.047 nan 8.360 nan 0.000 0.463 186 G N -2.244 106.578 108.800 0.035 0.000 2.531 186 G HA2 0.461 4.423 3.960 0.003 0.000 0.313 186 G HA3 0.461 4.423 3.960 0.003 0.000 0.313 186 G C 0.441 175.369 174.900 0.047 0.000 1.238 186 G CA -0.317 44.810 45.100 0.046 0.000 0.994 186 G HN 0.995 nan 8.290 nan 0.000 0.493 187 G N -1.240 107.592 108.800 0.053 0.000 2.195 187 G HA2 -0.215 3.747 3.960 0.003 0.000 0.246 187 G HA3 -0.215 3.747 3.960 0.003 0.000 0.246 187 G C 0.292 175.226 174.900 0.056 0.000 0.984 187 G CA 0.668 45.798 45.100 0.050 0.000 0.633 187 G HN 0.741 nan 8.290 nan 0.000 0.525 188 K N 0.335 120.772 120.400 0.062 0.000 2.507 188 K HA 0.614 4.936 4.320 0.003 0.000 0.251 188 K C -1.571 175.075 176.600 0.077 0.000 0.943 188 K CA -0.735 55.593 56.287 0.068 0.000 0.794 188 K CB 2.421 34.964 32.500 0.071 0.000 1.188 188 K HN 0.167 nan 8.250 nan 0.000 0.428 189 D N 0.709 121.155 120.400 0.077 0.000 2.783 189 D HA 0.042 4.685 4.640 0.003 0.000 0.253 189 D C -1.038 175.307 176.300 0.075 0.000 1.206 189 D CA -0.294 53.763 54.000 0.096 0.000 0.740 189 D CB 1.326 42.182 40.800 0.094 0.000 1.313 189 D HN 0.463 nan 8.370 nan 0.000 0.427 190 T N -1.136 113.475 114.554 0.095 0.000 2.816 190 T HA 0.642 4.994 4.350 0.003 0.000 0.282 190 T C 0.413 175.105 174.700 -0.014 0.000 0.993 190 T CA -0.409 61.718 62.100 0.044 0.000 0.994 190 T CB 1.202 70.118 68.868 0.079 0.000 1.025 190 T HN 0.586 nan 8.240 nan 0.000 0.529 191 c N 0.125 118.683 118.600 -0.070 0.000 3.316 191 c HA 0.682 5.254 4.570 0.003 0.000 0.360 191 c C -0.715 173.242 174.090 -0.221 0.000 1.560 191 c CA -0.928 55.341 56.329 -0.099 0.000 1.229 191 c CB 1.438 43.916 42.510 -0.054 0.000 1.823 191 c HN 1.203 nan 8.230 nan 0.000 0.440 192 K N 0.854 121.036 120.400 -0.363 0.000 2.473 192 K HA 0.387 4.709 4.320 0.003 0.000 0.277 192 K C 0.856 177.108 176.600 -0.580 0.000 1.052 192 K CA 1.859 57.811 56.287 -0.557 0.000 1.114 192 K CB -0.421 31.304 32.500 -1.292 0.000 0.869 192 K HN 1.621 nan 8.250 nan 0.000 0.481 193 G N 3.590 112.213 108.800 -0.296 0.000 2.179 193 G HA2 -0.185 3.777 3.960 0.003 0.000 0.220 193 G HA3 -0.185 3.777 3.960 0.003 0.000 0.220 193 G C 0.373 175.261 174.900 -0.021 0.000 0.990 193 G CA 0.192 45.177 45.100 -0.191 0.000 0.646 193 G HN 0.687 nan 8.290 nan 0.000 0.517 194 D N 0.725 121.089 120.400 -0.061 0.000 2.367 194 D HA 0.199 4.841 4.640 0.003 0.000 0.207 194 D C 1.337 177.675 176.300 0.064 0.000 1.034 194 D CA 0.515 54.532 54.000 0.028 0.000 0.861 194 D CB 0.283 41.073 40.800 -0.016 0.000 0.943 194 D HN 0.333 nan 8.370 nan 0.000 0.515 195 S N -0.528 115.194 115.700 0.036 0.000 2.558 195 S HA 0.278 4.750 4.470 0.003 0.000 0.287 195 S C 1.566 176.139 174.600 -0.045 0.000 1.321 195 S CA 0.915 59.116 58.200 0.001 0.000 1.048 195 S CB 0.943 64.149 63.200 0.010 0.000 0.844 195 S HN 0.473 nan 8.310 nan 0.000 0.512 196 G N 1.650 110.406 108.800 -0.073 0.000 2.225 196 G HA2 -0.195 3.768 3.960 0.003 0.000 0.254 196 G HA3 -0.195 3.768 3.960 0.003 0.000 0.254 196 G C 0.413 175.295 174.900 -0.030 0.000 0.988 196 G CA -0.006 45.045 45.100 -0.082 0.000 0.625 196 G HN 1.138 nan 8.290 nan 0.000 0.527 197 G N 0.682 109.497 108.800 0.025 0.000 2.572 197 G HA2 0.592 4.554 3.960 0.003 0.000 0.261 197 G HA3 0.592 4.554 3.960 0.003 0.000 0.261 197 G C -1.979 172.996 174.900 0.124 0.000 1.197 197 G CA -0.335 44.808 45.100 0.070 0.000 0.870 197 G HN 0.318 nan 8.290 nan 0.000 0.548 198 P HA 0.290 nan 4.420 nan 0.000 0.276 198 P C -0.683 176.685 177.300 0.114 0.000 1.244 198 P CA -0.643 62.545 63.100 0.147 0.000 0.801 198 P CB 1.379 33.207 31.700 0.214 0.000 1.006 199 L N 2.889 124.130 121.223 0.031 0.000 2.433 199 L HA 0.439 4.781 4.340 0.003 0.000 0.256 199 L C -0.960 175.864 176.870 -0.077 0.000 1.063 199 L CA -0.238 54.547 54.840 -0.092 0.000 0.922 199 L CB -0.232 41.675 42.059 -0.253 0.000 1.238 199 L HN 0.193 nan 8.230 nan 0.000 0.466 200 I N 3.880 124.426 120.570 -0.040 0.000 2.294 200 I HA 0.195 4.367 4.170 0.003 0.000 0.295 200 I C -0.332 175.752 176.117 -0.054 0.000 1.098 200 I CA -0.063 61.203 61.300 -0.057 0.000 1.277 200 I CB 0.254 38.234 38.000 -0.033 0.000 1.434 200 I HN 0.497 nan 8.210 nan 0.000 0.498 201 c N 5.634 124.193 118.600 -0.070 0.000 2.285 201 c HA 0.364 4.936 4.570 0.003 0.000 0.335 201 c C 0.355 174.417 174.090 -0.047 0.000 1.267 201 c CA -0.367 55.927 56.329 -0.059 0.000 1.762 201 c CB -0.603 41.866 42.510 -0.069 0.000 2.365 201 c HN 0.788 nan 8.230 nan 0.000 0.527 208 V N 2.192 122.050 119.914 -0.094 0.000 2.459 208 V HA 0.585 4.707 4.120 0.003 0.000 0.295 208 V C 0.070 176.090 176.094 -0.123 0.000 1.029 208 V CA -0.950 61.282 62.300 -0.113 0.000 0.874 208 V CB 1.962 33.739 31.823 -0.076 0.000 0.985 208 V HN 0.289 nan 8.190 nan 0.000 0.438 209 L N 4.906 126.033 121.223 -0.160 0.000 2.500 209 L HA 0.216 4.558 4.340 0.003 0.000 0.272 209 L C 0.890 177.717 176.870 -0.072 0.000 1.149 209 L CA 1.207 55.964 54.840 -0.138 0.000 0.897 209 L CB 0.246 42.203 42.059 -0.170 0.000 1.178 209 L HN 0.723 nan 8.230 nan 0.000 0.473 210 Q N 4.226 123.994 119.800 -0.052 0.000 2.211 210 Q HA 0.412 4.754 4.340 0.003 0.000 0.242 210 Q C 0.310 176.315 176.000 0.009 0.000 0.825 210 Q CA 0.505 56.295 55.803 -0.022 0.000 0.951 210 Q CB 1.645 30.363 28.738 -0.034 0.000 1.130 210 Q HN 0.846 nan 8.270 nan 0.000 0.496 211 G N 0.319 109.122 108.800 0.006 0.000 2.660 211 G HA2 0.655 4.617 3.960 0.003 0.000 0.290 211 G HA3 0.655 4.617 3.960 0.003 0.000 0.290 211 G C -1.658 173.297 174.900 0.092 0.000 1.432 211 G CA -0.512 44.624 45.100 0.060 0.000 0.807 211 G HN 0.015 nan 8.290 nan 0.000 0.485 212 I N 0.951 121.607 120.570 0.142 0.000 2.499 212 I HA 0.258 4.430 4.170 0.003 0.000 0.288 212 I C 0.151 176.379 176.117 0.186 0.000 1.048 212 I CA -0.614 60.764 61.300 0.130 0.000 1.062 212 I CB 2.415 40.440 38.000 0.042 0.000 1.238 212 I HN 0.401 nan 8.210 nan 0.000 0.426 213 T N 4.183 118.872 114.554 0.224 0.000 2.792 213 T HA -0.009 4.343 4.350 0.003 0.000 0.286 213 T C 0.717 175.394 174.700 -0.039 0.000 0.970 213 T CA 0.391 62.528 62.100 0.062 0.000 1.187 213 T CB 0.822 69.738 68.868 0.080 0.000 0.915 213 T HN 0.742 nan 8.240 nan 0.000 0.529 214 S N 3.248 118.876 115.700 -0.120 0.000 3.226 214 S HA 0.393 4.865 4.470 0.003 0.000 0.195 214 S C -0.218 174.448 174.600 0.110 0.000 0.793 214 S CA -0.570 57.687 58.200 0.095 0.000 0.816 214 S CB 0.317 63.623 63.200 0.178 0.000 0.847 214 S HN 0.848 nan 8.310 nan 0.000 0.630 215 W N 0.580 121.761 121.300 -0.199 0.000 3.021 215 W HA 0.717 5.381 4.660 0.006 0.000 0.337 215 W C -0.061 176.317 176.519 -0.235 0.000 1.171 215 W CA -0.434 56.762 57.345 -0.248 0.000 1.060 215 W CB 0.399 29.695 29.460 -0.273 0.000 1.472 215 W HN 0.618 nan 8.180 nan 0.000 0.594 216 G N 0.073 108.971 108.800 0.164 0.000 2.450 216 G HA2 0.323 4.285 3.960 0.003 0.000 0.273 216 G HA3 0.323 4.285 3.960 0.003 0.000 0.273 216 G C -2.379 172.597 174.900 0.127 0.000 1.221 216 G CA -0.876 44.210 45.100 -0.024 0.000 0.900 216 G HN 0.910 nan 8.290 nan 0.000 0.483 217 H N -0.592 118.516 119.070 0.063 0.000 2.524 217 H HA 0.782 5.340 4.556 0.003 0.000 0.353 217 H C -0.813 174.595 175.328 0.132 0.000 1.136 217 H CA -0.080 56.049 56.048 0.135 0.000 1.193 217 H CB 2.129 32.047 29.762 0.260 0.000 1.558 217 H HN 0.446 nan 8.280 nan 0.000 0.515 218 T N 7.066 121.411 114.554 -0.349 0.000 2.809 218 T HA 0.323 4.675 4.350 0.003 0.000 0.284 218 T C -2.569 171.802 174.700 -0.547 0.000 0.992 218 T CA -1.277 60.690 62.100 -0.222 0.000 0.957 218 T CB 1.264 70.145 68.868 0.021 0.000 0.942 218 T HN 0.507 nan 8.240 nan 0.000 0.439 219 P HA 0.271 nan 4.420 nan 0.000 0.271 219 P C -0.449 176.859 177.300 0.013 0.000 1.216 219 P CA -0.490 62.560 63.100 -0.083 0.000 0.771 219 P CB 0.233 31.917 31.700 -0.026 0.000 0.864 220 c N 2.368 121.010 118.600 0.070 0.000 2.605 220 c HA 0.614 5.186 4.570 0.003 0.000 0.404 220 c C 1.146 175.294 174.090 0.097 0.000 1.284 220 c CA 0.630 57.020 56.329 0.101 0.000 2.199 220 c CB -0.424 42.139 42.510 0.090 0.000 2.647 220 c HN 0.980 nan 8.230 nan 0.000 0.604 221 G N 3.789 112.654 108.800 0.108 0.000 2.905 221 G HA2 -0.065 3.897 3.960 0.003 0.000 0.245 221 G HA3 -0.065 3.897 3.960 0.003 0.000 0.245 221 G C -2.983 171.973 174.900 0.093 0.000 1.004 221 G CA -0.866 44.288 45.100 0.090 0.000 1.089 221 G HN 0.556 nan 8.290 nan 0.000 0.456 222 P HA 0.621 nan 4.420 nan 0.000 0.301 222 P C -0.013 177.298 177.300 0.019 0.000 1.350 222 P CA -0.314 62.808 63.100 0.036 0.000 0.941 222 P CB 1.272 32.990 31.700 0.030 0.000 1.128 223 D N 0.404 120.807 120.400 0.004 0.000 3.076 223 D HA -0.135 4.507 4.640 0.003 0.000 0.218 223 D C -0.306 175.957 176.300 -0.062 0.000 1.156 223 D CA 1.204 55.188 54.000 -0.026 0.000 0.921 223 D CB -0.932 39.851 40.800 -0.030 0.000 1.113 223 D HN 0.325 nan 8.370 nan 0.000 0.418 224 M N 0.025 119.610 119.600 -0.025 0.000 2.066 224 M HA 0.284 4.766 4.480 0.003 0.000 0.264 224 M C -2.545 173.788 176.300 0.054 0.000 0.886 224 M CA -1.337 53.942 55.300 -0.035 0.000 0.810 224 M CB 1.447 34.082 32.600 0.058 0.000 1.451 224 M HN -0.298 nan 8.290 nan 0.000 0.373 225 P HA 0.365 nan 4.420 nan 0.000 0.274 225 P C 0.437 177.826 177.300 0.149 0.000 1.246 225 P CA -0.148 62.996 63.100 0.075 0.000 0.795 225 P CB 0.806 32.522 31.700 0.027 0.000 1.006 226 G N -0.324 108.550 108.800 0.123 0.000 2.504 226 G HA2 0.504 4.466 3.960 0.003 0.000 0.288 226 G HA3 0.504 4.466 3.960 0.003 0.000 0.288 226 G C -1.103 173.683 174.900 -0.190 0.000 1.182 226 G CA -0.483 44.585 45.100 -0.053 0.000 0.894 226 G HN 0.361 nan 8.290 nan 0.000 0.521 227 V N 0.862 120.389 119.914 -0.645 0.000 2.448 227 V HA 0.443 4.565 4.120 0.003 0.000 0.295 227 V C -1.185 174.507 176.094 -0.670 0.000 1.025 227 V CA -0.636 61.260 62.300 -0.673 0.000 0.859 227 V CB 0.937 31.875 31.823 -1.476 0.000 0.988 227 V HN 0.602 nan 8.190 nan 0.000 0.431 228 Y N 0.925 121.122 120.300 -0.172 0.000 2.485 228 Y HA 0.498 5.050 4.550 0.004 0.000 0.345 228 Y C 0.848 176.748 175.900 -0.001 0.000 0.998 228 Y CA -0.992 57.071 58.100 -0.062 0.000 1.059 228 Y CB 1.654 40.093 38.460 -0.035 0.000 1.234 228 Y HN 0.499 nan 8.280 nan 0.000 0.461 229 T N 2.696 117.347 114.554 0.162 0.000 2.853 229 T HA 0.046 4.398 4.350 0.003 0.000 0.298 229 T C 0.055 174.859 174.700 0.173 0.000 0.978 229 T CA -0.348 61.839 62.100 0.145 0.000 1.152 229 T CB -0.021 68.870 68.868 0.040 0.000 0.914 229 T HN 0.389 nan 8.240 nan 0.000 0.539 230 K N 4.240 124.772 120.400 0.220 0.000 2.278 230 K HA 0.193 4.515 4.320 0.003 0.000 0.289 230 K C 1.090 177.856 176.600 0.278 0.000 1.080 230 K CA -0.224 56.178 56.287 0.192 0.000 0.934 230 K CB -0.108 32.475 32.500 0.139 0.000 1.093 230 K HN 0.583 nan 8.250 nan 0.000 0.459 231 L N 3.284 124.628 121.223 0.202 0.000 2.362 231 L HA -0.153 4.190 4.340 0.003 0.000 0.219 231 L C 1.780 178.771 176.870 0.202 0.000 1.134 231 L CA 1.264 56.241 54.840 0.229 0.000 0.807 231 L CB -0.350 41.783 42.059 0.123 0.000 0.927 231 L HN 0.761 nan 8.230 nan 0.000 0.447 232 N N -0.120 118.646 118.700 0.111 0.000 2.467 232 N HA -0.167 4.575 4.740 0.003 0.000 0.184 232 N C 1.682 177.189 175.510 -0.004 0.000 1.106 232 N CA 0.301 53.383 53.050 0.052 0.000 0.892 232 N CB 0.087 38.587 38.487 0.020 0.000 0.969 232 N HN 0.118 nan 8.380 nan 0.000 0.454 233 K N -0.710 119.647 120.400 -0.073 0.000 2.417 233 K HA 0.087 4.409 4.320 0.003 0.000 0.196 233 K C -0.393 175.868 176.600 -0.565 0.000 1.023 233 K CA 0.193 56.289 56.287 -0.318 0.000 1.122 233 K CB 0.157 32.392 32.500 -0.441 0.000 0.850 233 K HN 0.209 nan 8.250 nan 0.000 0.521 234 F N -1.170 118.813 119.950 0.054 0.000 2.798 234 F HA 0.094 4.623 4.527 0.003 0.000 0.328 234 F C 1.516 177.421 175.800 0.175 0.000 1.098 234 F CA -0.137 57.934 58.000 0.118 0.000 1.172 234 F CB 0.565 39.616 39.000 0.086 0.000 1.072 234 F HN -0.086 nan 8.300 nan 0.000 0.555 235 T N -1.619 113.069 114.554 0.223 0.000 2.896 235 T HA -0.202 4.150 4.350 0.003 0.000 0.270 235 T C 1.960 176.734 174.700 0.123 0.000 1.104 235 T CA 1.738 63.925 62.100 0.145 0.000 1.115 235 T CB -0.392 68.518 68.868 0.070 0.000 0.843 235 T HN 0.194 nan 8.240 nan 0.000 0.523 236 S N 0.249 116.043 115.700 0.157 0.000 2.356 236 S HA -0.001 4.471 4.470 0.003 0.000 0.219 236 S C 1.451 176.154 174.600 0.171 0.000 1.036 236 S CA 0.488 58.763 58.200 0.126 0.000 0.965 236 S CB -0.669 62.600 63.200 0.115 0.000 0.864 236 S HN 0.776 nan 8.310 nan 0.000 0.471 237 W N 2.250 123.603 121.300 0.088 0.000 2.364 237 W HA -0.082 4.580 4.660 0.004 0.000 0.281 237 W C 1.410 177.939 176.519 0.016 0.000 1.219 237 W CA 0.888 58.285 57.345 0.086 0.000 1.220 237 W CB -0.353 29.241 29.460 0.223 0.000 1.127 237 W HN 0.177 nan 8.180 nan 0.000 0.556 238 I N 0.827 121.428 120.570 0.052 0.000 2.235 238 I HA -0.220 3.952 4.170 0.003 0.000 0.241 238 I C 2.423 178.328 176.117 -0.353 0.000 1.085 238 I CA 1.570 62.719 61.300 -0.251 0.000 1.378 238 I CB -0.673 37.304 38.000 -0.039 0.000 1.076 238 I HN -0.225 nan 8.210 nan 0.000 0.415 239 K N 0.379 120.663 120.400 -0.193 0.000 2.209 239 K HA -0.163 4.159 4.320 0.003 0.000 0.204 239 K C 1.428 177.898 176.600 -0.217 0.000 1.048 239 K CA 1.244 57.411 56.287 -0.200 0.000 0.940 239 K CB -0.150 32.286 32.500 -0.107 0.000 0.729 239 K HN 0.303 nan 8.250 nan 0.000 0.451 240 D N -0.019 120.259 120.400 -0.204 0.000 2.084 240 D HA -0.087 4.555 4.640 0.003 0.000 0.199 240 D C 1.771 177.905 176.300 -0.276 0.000 0.981 240 D CA 1.337 55.228 54.000 -0.182 0.000 0.841 240 D CB -0.605 40.121 40.800 -0.124 0.000 0.997 240 D HN -0.012 nan 8.370 nan 0.000 0.454 241 T N 0.727 115.019 114.554 -0.438 0.000 2.897 241 T HA -0.115 4.238 4.350 0.003 0.000 0.271 241 T C 1.959 176.307 174.700 -0.587 0.000 1.084 241 T CA 0.800 62.590 62.100 -0.517 0.000 1.123 241 T CB -0.125 68.236 68.868 -0.844 0.000 0.865 241 T HN 0.111 nan 8.240 nan 0.000 0.496 242 M N 0.344 119.495 119.600 -0.749 0.000 2.193 242 M HA 0.061 4.543 4.480 0.003 0.000 0.265 242 M C 2.693 178.758 176.300 -0.393 0.000 1.071 242 M CA 1.257 55.913 55.300 -1.073 0.000 1.140 242 M CB -0.187 31.786 32.600 -1.045 0.000 1.369 242 M HN 0.305 nan 8.290 nan 0.000 0.423 243 A N 0.083 122.764 122.820 -0.232 0.000 1.970 243 A HA -0.085 4.237 4.320 0.003 0.000 0.216 243 A C 1.948 179.527 177.584 -0.008 0.000 1.170 243 A CA 1.115 53.108 52.037 -0.072 0.000 0.645 243 A CB -0.388 18.567 19.000 -0.075 0.000 0.816 243 A HN 0.369 nan 8.150 nan 0.000 0.447 244 K N -0.567 119.808 120.400 -0.042 0.000 2.228 244 K HA -0.179 4.143 4.320 0.003 0.000 0.205 244 K C -0.109 176.526 176.600 0.057 0.000 1.045 244 K CA 0.800 57.086 56.287 -0.003 0.000 0.931 244 K CB -0.260 32.219 32.500 -0.033 0.000 0.727 244 K HN 0.424 nan 8.250 nan 0.000 0.458 245 N N 0.831 119.615 118.700 0.139 0.000 2.667 245 N HA -0.105 4.637 4.740 0.003 0.000 0.263 245 N C -2.604 172.971 175.510 0.108 0.000 1.038 245 N CA 0.365 53.516 53.050 0.169 0.000 0.749 245 N CB -0.874 37.677 38.487 0.107 0.000 0.892 245 N HN 0.197 nan 8.380 nan 0.000 0.546 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.149 63.100 0.082 0.000 0.800 246 P CB 0.000 31.758 31.700 0.096 0.000 0.726