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 2ft8_1_A DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC TPHPMKGTLT LK 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.730 174.090 -0.600 0.000 1.270 3 c CA 0.000 56.275 56.329 -0.090 0.000 1.963 3 c CB 0.000 42.474 42.510 -0.059 0.000 2.134 4 S N -0.699 114.625 115.700 -0.628 0.000 2.625 4 S HA 0.899 5.370 4.470 0.001 0.000 0.271 4 S C -1.527 172.740 174.600 -0.555 0.000 1.161 4 S CA -0.665 56.990 58.200 -0.908 0.000 0.820 4 S CB 2.192 65.076 63.200 -0.526 0.000 1.137 4 S HN 0.886 nan 8.310 nan 0.000 0.470 5 V N 0.689 120.306 119.914 -0.495 0.000 2.932 5 V HA 0.559 4.679 4.120 0.001 0.000 0.307 5 V C -2.065 173.871 176.094 -0.262 0.000 1.147 5 V CA -0.631 61.531 62.300 -0.230 0.000 0.951 5 V CB 2.196 33.980 31.823 -0.066 0.000 1.031 5 V HN 1.049 nan 8.190 nan 0.000 0.426 6 D N 5.957 126.251 120.400 -0.177 0.000 2.233 6 D HA 0.559 5.200 4.640 0.001 0.000 0.240 6 D C -0.540 175.677 176.300 -0.138 0.000 1.074 6 D CA 0.019 53.925 54.000 -0.156 0.000 0.838 6 D CB 1.752 42.493 40.800 -0.097 0.000 1.124 6 D HN 0.347 nan 8.370 nan 0.000 0.475 7 I N 1.608 122.084 120.570 -0.157 0.000 2.545 7 I HA 0.250 4.421 4.170 0.001 0.000 0.292 7 I C -0.073 176.053 176.117 0.017 0.000 1.040 7 I CA -0.670 60.562 61.300 -0.113 0.000 1.068 7 I CB 1.951 39.773 38.000 -0.296 0.000 1.251 7 I HN 0.134 nan 8.210 nan 0.000 0.424 8 Q N 2.954 122.820 119.800 0.109 0.000 2.342 8 Q HA 0.711 5.051 4.340 0.001 0.000 0.267 8 Q C -0.135 175.999 176.000 0.224 0.000 1.038 8 Q CA -0.768 55.126 55.803 0.152 0.000 0.832 8 Q CB 3.093 31.896 28.738 0.108 0.000 1.323 8 Q HN 0.850 nan 8.270 nan 0.000 0.448 9 G N 1.624 110.494 108.800 0.117 0.000 2.530 9 G HA2 0.481 4.441 3.960 0.001 0.000 0.316 9 G HA3 0.481 4.441 3.960 0.001 0.000 0.316 9 G C -0.863 173.892 174.900 -0.243 0.000 1.298 9 G CA -0.443 44.522 45.100 -0.226 0.000 0.948 9 G HN 0.634 nan 8.290 nan 0.000 0.486 10 N N 0.198 118.784 118.700 -0.189 0.000 2.813 10 N HA 0.308 5.048 4.740 0.001 0.000 0.320 10 N C 0.058 175.619 175.510 0.084 0.000 1.315 10 N CA -0.925 52.119 53.050 -0.012 0.000 0.871 10 N CB 0.925 39.433 38.487 0.035 0.000 1.241 10 N HN 0.150 nan 8.380 nan 0.000 0.602 11 D N -1.104 119.384 120.400 0.147 0.000 2.348 11 D HA -0.034 4.607 4.640 0.001 0.000 0.216 11 D C 0.270 176.588 176.300 0.030 0.000 0.970 11 D CA 1.030 55.109 54.000 0.133 0.000 0.889 11 D CB -0.009 40.860 40.800 0.115 0.000 0.912 11 D HN 0.489 nan 8.370 nan 0.000 0.524 12 Q N -0.564 119.238 119.800 0.002 0.000 2.222 12 Q HA 0.304 4.645 4.340 0.001 0.000 0.206 12 Q C 0.227 176.175 176.000 -0.085 0.000 0.877 12 Q CA -0.172 55.610 55.803 -0.035 0.000 0.958 12 Q CB -0.032 28.695 28.738 -0.018 0.000 1.075 12 Q HN 0.115 nan 8.270 nan 0.000 0.483 13 M N 0.202 119.726 119.600 -0.126 0.000 2.297 13 M HA -0.299 4.181 4.480 0.001 0.000 0.200 13 M C -1.055 175.093 176.300 -0.253 0.000 0.414 13 M CA 0.843 56.005 55.300 -0.229 0.000 0.449 13 M CB -1.577 30.889 32.600 -0.223 0.000 1.436 13 M HN 0.274 nan 8.290 nan 0.000 0.912 14 Q N -0.297 119.351 119.800 -0.254 0.000 2.340 14 Q HA 0.647 4.988 4.340 0.001 0.000 0.268 14 Q C -0.714 175.175 176.000 -0.185 0.000 1.031 14 Q CA -0.706 54.995 55.803 -0.170 0.000 0.804 14 Q CB 1.785 30.494 28.738 -0.049 0.000 1.286 14 Q HN 0.165 nan 8.270 nan 0.000 0.448 15 F N 2.046 121.982 119.950 -0.023 0.000 2.382 15 F HA 0.081 4.608 4.527 0.000 0.000 0.331 15 F C 1.573 177.412 175.800 0.064 0.000 1.121 15 F CA -0.630 57.399 58.000 0.047 0.000 1.183 15 F CB 0.585 39.713 39.000 0.212 0.000 1.207 15 F HN 0.595 nan 8.300 nan 0.000 0.555 16 N N -0.443 118.429 118.700 0.286 0.000 2.398 16 N HA -0.028 4.713 4.740 0.001 0.000 0.188 16 N C -0.024 175.581 175.510 0.158 0.000 1.122 16 N CA 0.299 53.450 53.050 0.168 0.000 0.866 16 N CB 0.212 38.766 38.487 0.112 0.000 0.970 16 N HN 0.524 nan 8.380 nan 0.000 0.462 17 T N -2.543 112.141 114.554 0.216 0.000 2.883 17 T HA 0.521 4.872 4.350 0.001 0.000 0.301 17 T C 0.143 175.040 174.700 0.329 0.000 1.158 17 T CA 0.047 62.271 62.100 0.207 0.000 1.007 17 T CB 0.964 69.920 68.868 0.146 0.000 1.186 17 T HN 0.207 nan 8.240 nan 0.000 0.499 18 N N 0.444 119.305 118.700 0.269 0.000 2.220 18 N HA 0.633 5.374 4.740 0.001 0.000 0.195 18 N C 0.274 175.944 175.510 0.266 0.000 1.123 18 N CA 0.365 53.556 53.050 0.234 0.000 0.874 18 N CB 0.601 39.161 38.487 0.122 0.000 0.995 18 N HN 1.088 nan 8.380 nan 0.000 0.498 19 A N 0.137 123.164 122.820 0.345 0.000 2.491 19 A HA 0.709 5.029 4.320 0.001 0.000 0.293 19 A C -1.527 176.222 177.584 0.275 0.000 1.047 19 A CA -0.307 51.913 52.037 0.305 0.000 0.735 19 A CB 0.761 19.858 19.000 0.162 0.000 1.281 19 A HN 0.249 nan 8.150 nan 0.000 0.398 20 I N 2.323 123.074 120.570 0.302 0.000 2.404 20 I HA 0.552 4.723 4.170 0.001 0.000 0.293 20 I C 0.309 176.474 176.117 0.080 0.000 0.992 20 I CA -0.453 60.936 61.300 0.147 0.000 1.149 20 I CB 2.535 40.596 38.000 0.102 0.000 1.315 20 I HN 0.749 nan 8.210 nan 0.000 0.446 21 T N 2.838 117.405 114.554 0.022 0.000 2.856 21 T HA 0.703 5.054 4.350 0.001 0.000 0.283 21 T C -0.633 173.976 174.700 -0.151 0.000 1.008 21 T CA -0.761 61.319 62.100 -0.033 0.000 0.997 21 T CB 1.879 70.753 68.868 0.010 0.000 0.992 21 T HN 0.182 nan 8.240 nan 0.000 0.454 22 V N 3.087 122.863 119.914 -0.230 0.000 2.378 22 V HA 0.330 4.451 4.120 0.001 0.000 0.288 22 V C 0.192 176.212 176.094 -0.123 0.000 1.016 22 V CA -0.924 61.154 62.300 -0.370 0.000 0.840 22 V CB 1.395 32.878 31.823 -0.566 0.000 0.994 22 V HN 1.029 nan 8.190 nan 0.000 0.431 23 D N 4.400 124.780 120.400 -0.033 0.000 2.458 23 D HA 0.118 4.759 4.640 0.001 0.000 0.243 23 D C 1.118 177.413 176.300 -0.007 0.000 1.146 23 D CA 0.514 54.514 54.000 -0.000 0.000 0.877 23 D CB 1.683 42.500 40.800 0.029 0.000 1.176 23 D HN 0.676 nan 8.370 nan 0.000 0.461 24 K N 1.905 122.302 120.400 -0.005 0.000 2.362 24 K HA -0.119 4.201 4.320 0.001 0.000 0.200 24 K C 1.946 178.548 176.600 0.002 0.000 1.046 24 K CA 1.545 57.831 56.287 -0.002 0.000 0.952 24 K CB -0.785 31.718 32.500 0.005 0.000 0.753 24 K HN 0.609 nan 8.250 nan 0.000 0.466 25 S N -0.511 115.192 115.700 0.005 0.000 2.474 25 S HA -0.038 4.433 4.470 0.001 0.000 0.235 25 S C 1.164 175.765 174.600 0.002 0.000 0.997 25 S CA 0.391 58.593 58.200 0.004 0.000 0.949 25 S CB -1.159 62.044 63.200 0.004 0.000 0.766 25 S HN 0.530 nan 8.310 nan 0.000 0.517 26 c N 2.653 121.258 118.600 0.009 0.000 2.629 26 c HA 0.667 5.238 4.570 0.001 0.000 0.410 26 c C 1.934 176.018 174.090 -0.010 0.000 1.339 26 c CA -0.003 56.331 56.329 0.008 0.000 1.810 26 c CB 0.145 42.690 42.510 0.058 0.000 2.549 26 c HN 0.718 nan 8.230 nan 0.000 0.589 27 K N 2.624 123.012 120.400 -0.021 0.000 2.137 27 K HA 0.012 4.332 4.320 0.001 0.000 0.202 27 K C 0.837 177.408 176.600 -0.048 0.000 1.052 27 K CA 1.108 57.380 56.287 -0.025 0.000 0.961 27 K CB -0.124 32.362 32.500 -0.023 0.000 0.741 27 K HN 0.931 nan 8.250 nan 0.000 0.452 28 Q N -2.426 117.327 119.800 -0.077 0.000 2.458 28 Q HA 0.753 5.093 4.340 0.001 0.000 0.282 28 Q C -1.358 174.535 176.000 -0.179 0.000 1.106 28 Q CA -1.041 54.672 55.803 -0.149 0.000 0.814 28 Q CB 1.866 30.524 28.738 -0.133 0.000 1.425 28 Q HN 0.193 nan 8.270 nan 0.000 0.437 29 F N 0.348 119.936 119.950 -0.603 0.000 2.569 29 F HA 0.546 5.073 4.527 0.000 0.000 0.312 29 F C -1.385 174.061 175.800 -0.590 0.000 1.109 29 F CA -0.275 57.351 58.000 -0.624 0.000 0.919 29 F CB 2.711 41.230 39.000 -0.801 0.000 1.211 29 F HN 0.640 nan 8.300 nan 0.000 0.446 30 T N 5.066 119.064 114.554 -0.927 0.000 2.807 30 T HA 0.576 4.926 4.350 0.001 0.000 0.279 30 T C -1.091 173.168 174.700 -0.734 0.000 0.993 30 T CA -0.574 61.153 62.100 -0.622 0.000 0.970 30 T CB 1.588 70.192 68.868 -0.440 0.000 0.950 30 T HN 0.329 nan 8.240 nan 0.000 0.441 31 V N 4.564 124.163 119.914 -0.525 0.000 2.398 31 V HA 0.409 4.530 4.120 0.001 0.000 0.286 31 V C -0.236 175.587 176.094 -0.453 0.000 1.026 31 V CA -1.013 60.914 62.300 -0.622 0.000 0.868 31 V CB 1.355 32.505 31.823 -1.122 0.000 0.982 31 V HN 0.781 nan 8.190 nan 0.000 0.443 32 N N 4.586 123.063 118.700 -0.371 0.000 2.501 32 N HA 0.378 5.119 4.740 0.001 0.000 0.245 32 N C -0.847 174.550 175.510 -0.189 0.000 0.974 32 N CA -0.429 52.480 53.050 -0.234 0.000 0.941 32 N CB 2.076 40.451 38.487 -0.187 0.000 1.122 32 N HN 0.501 nan 8.380 nan 0.000 0.507 33 L N 2.266 123.414 121.223 -0.125 0.000 2.292 33 L HA 0.460 4.801 4.340 0.001 0.000 0.284 33 L C 0.347 177.252 176.870 0.058 0.000 1.065 33 L CA 0.044 54.874 54.840 -0.017 0.000 0.806 33 L CB 0.819 42.923 42.059 0.075 0.000 1.175 33 L HN 0.576 nan 8.230 nan 0.000 0.431 34 S N 2.724 118.485 115.700 0.102 0.000 2.732 34 S HA 0.596 5.066 4.470 0.001 0.000 0.293 34 S C -0.893 173.853 174.600 0.242 0.000 1.159 34 S CA -0.618 57.669 58.200 0.144 0.000 0.847 34 S CB 1.514 64.767 63.200 0.090 0.000 1.169 34 S HN 0.759 nan 8.310 nan 0.000 0.501 35 H N 1.022 120.165 119.070 0.123 0.000 2.596 35 H HA 0.487 5.043 4.556 -0.000 0.000 0.240 35 H C -3.253 172.137 175.328 0.103 0.000 1.406 35 H CA -1.824 54.318 56.048 0.157 0.000 1.504 35 H CB 0.502 30.366 29.762 0.169 0.000 1.688 35 H HN 0.369 nan 8.280 nan 0.000 0.546 36 P HA 0.359 nan 4.420 nan 0.000 0.268 36 P C 0.510 177.992 177.300 0.302 0.000 1.208 36 P CA 1.284 64.512 63.100 0.214 0.000 0.777 36 P CB 0.889 32.672 31.700 0.138 0.000 0.875 37 G N 1.882 110.778 108.800 0.159 0.000 2.331 37 G HA2 -0.031 3.930 3.960 0.001 0.000 0.479 37 G HA3 -0.031 3.930 3.960 0.001 0.000 0.479 37 G C -0.227 174.693 174.900 0.033 0.000 1.262 37 G CA 0.049 45.223 45.100 0.124 0.000 1.029 37 G HN 0.643 nan 8.290 nan 0.000 0.487 38 N N -1.334 117.375 118.700 0.015 0.000 2.143 38 N HA 0.313 5.054 4.740 0.001 0.000 0.222 38 N C 0.394 175.875 175.510 -0.048 0.000 1.264 38 N CA -0.052 52.985 53.050 -0.022 0.000 0.897 38 N CB 0.434 38.921 38.487 -0.001 0.000 1.092 38 N HN 0.589 nan 8.380 nan 0.000 0.516 39 L N 1.597 122.787 121.223 -0.055 0.000 2.334 39 L HA 0.572 4.913 4.340 0.001 0.000 0.277 39 L C -2.089 174.707 176.870 -0.123 0.000 1.075 39 L CA -2.091 52.719 54.840 -0.050 0.000 0.804 39 L CB 1.304 43.369 42.059 0.009 0.000 1.174 39 L HN 0.021 nan 8.230 nan 0.000 0.438 40 P HA 0.111 nan 4.420 nan 0.000 0.279 40 P C -0.115 177.164 177.300 -0.036 0.000 1.276 40 P CA -0.663 62.395 63.100 -0.071 0.000 0.801 40 P CB 1.210 32.890 31.700 -0.034 0.000 1.127 41 K N 1.077 121.465 120.400 -0.020 0.000 2.057 41 K HA -0.187 4.134 4.320 0.001 0.000 0.207 41 K C 1.669 178.304 176.600 0.058 0.000 1.049 41 K CA 1.957 58.259 56.287 0.026 0.000 0.931 41 K CB -0.418 32.096 32.500 0.023 0.000 0.714 41 K HN 0.428 nan 8.250 nan 0.000 0.440 42 N N 0.322 119.045 118.700 0.040 0.000 2.459 42 N HA -0.126 4.614 4.740 0.001 0.000 0.181 42 N C 1.399 176.962 175.510 0.090 0.000 1.046 42 N CA 1.220 54.304 53.050 0.057 0.000 0.904 42 N CB 0.141 38.646 38.487 0.030 0.000 0.964 42 N HN 0.188 nan 8.380 nan 0.000 0.444 43 V N -1.548 118.413 119.914 0.078 0.000 3.484 43 V HA 0.389 4.510 4.120 0.001 0.000 0.252 43 V C 0.423 176.585 176.094 0.112 0.000 1.282 43 V CA 0.387 62.740 62.300 0.088 0.000 1.104 43 V CB -0.059 31.796 31.823 0.053 0.000 0.868 43 V HN 0.228 nan 8.190 nan 0.000 0.457 44 M N 1.381 121.039 119.600 0.096 0.000 4.145 44 M HA 0.569 5.049 4.480 0.001 0.000 0.493 44 M C 0.137 176.446 176.300 0.015 0.000 1.957 44 M CA -0.145 55.196 55.300 0.068 0.000 0.584 44 M CB 0.179 32.795 32.600 0.026 0.000 1.446 44 M HN 0.200 nan 8.290 nan 0.000 0.557 45 G N 0.746 109.610 108.800 0.108 0.000 2.442 45 G HA2 0.448 4.409 3.960 0.001 0.000 0.249 45 G HA3 0.448 4.409 3.960 0.001 0.000 0.249 45 G C -0.860 174.078 174.900 0.064 0.000 1.263 45 G CA -0.108 45.051 45.100 0.098 0.000 0.846 45 G HN 0.591 nan 8.290 nan 0.000 0.555 46 H N 0.664 119.921 119.070 0.311 0.000 2.622 46 H HA 0.391 4.948 4.556 0.001 0.000 0.363 46 H C -0.059 175.432 175.328 0.271 0.000 1.151 46 H CA -0.817 55.380 56.048 0.248 0.000 1.184 46 H CB 2.244 32.089 29.762 0.137 0.000 1.643 46 H HN 0.692 nan 8.280 nan 0.000 0.531 47 N N 0.339 119.293 118.700 0.423 0.000 2.453 47 N HA 0.264 5.005 4.740 0.001 0.000 0.290 47 N C -1.516 174.284 175.510 0.483 0.000 1.250 47 N CA -0.978 52.305 53.050 0.388 0.000 0.815 47 N CB 1.762 40.424 38.487 0.291 0.000 1.381 47 N HN 0.626 nan 8.380 nan 0.000 0.510 48 W N 0.785 122.213 121.300 0.213 0.000 2.619 48 W HA 0.693 5.353 4.660 0.001 0.000 0.327 48 W C -1.970 174.549 176.519 0.000 0.000 1.027 48 W CA -0.535 56.887 57.345 0.128 0.000 1.233 48 W CB 1.209 30.678 29.460 0.015 0.000 1.370 48 W HN 0.367 nan 8.180 nan 0.000 0.453 49 V N 7.367 126.867 119.914 -0.690 0.000 2.709 49 V HA 0.505 4.626 4.120 0.001 0.000 0.308 49 V C -1.204 174.099 176.094 -1.319 0.000 1.062 49 V CA -1.022 60.796 62.300 -0.803 0.000 0.901 49 V CB 1.574 32.907 31.823 -0.818 0.000 1.003 49 V HN 0.412 nan 8.190 nan 0.000 0.425 50 L N 4.547 125.264 121.223 -0.844 0.000 2.333 50 L HA 0.932 5.272 4.340 0.001 0.000 0.280 50 L C -0.033 176.710 176.870 -0.212 0.000 1.004 50 L CA 0.487 54.966 54.840 -0.602 0.000 0.820 50 L CB 1.744 43.470 42.059 -0.554 0.000 1.247 50 L HN 0.967 nan 8.230 nan 0.000 0.416 51 S N 1.152 116.887 115.700 0.057 0.000 2.656 51 S HA 0.689 5.160 4.470 0.001 0.000 0.273 51 S C -0.345 174.417 174.600 0.270 0.000 1.168 51 S CA -0.187 58.132 58.200 0.199 0.000 0.817 51 S CB 0.962 64.321 63.200 0.264 0.000 1.146 51 S HN 0.881 nan 8.310 nan 0.000 0.475 52 T N -0.929 113.732 114.554 0.179 0.000 2.855 52 T HA 0.518 4.869 4.350 0.001 0.000 0.314 52 T C 1.682 176.367 174.700 -0.026 0.000 1.077 52 T CA -0.125 61.962 62.100 -0.022 0.000 1.095 52 T CB 0.277 69.081 68.868 -0.107 0.000 0.987 52 T HN 1.416 nan 8.240 nan 0.000 0.546 53 A N 1.959 124.719 122.820 -0.100 0.000 1.940 53 A HA 0.101 4.422 4.320 0.001 0.000 0.219 53 A C 2.657 180.177 177.584 -0.106 0.000 1.176 53 A CA 1.906 53.884 52.037 -0.099 0.000 0.631 53 A CB -1.494 17.440 19.000 -0.110 0.000 0.814 53 A HN 1.291 nan 8.150 nan 0.000 0.446 54 A N -0.614 122.150 122.820 -0.094 0.000 1.969 54 A HA -0.102 4.219 4.320 0.001 0.000 0.218 54 A C 1.648 179.189 177.584 -0.071 0.000 1.169 54 A CA 1.696 53.684 52.037 -0.080 0.000 0.635 54 A CB -0.349 18.610 19.000 -0.069 0.000 0.810 54 A HN 0.425 nan 8.150 nan 0.000 0.445 55 D N -1.090 119.279 120.400 -0.051 0.000 2.323 55 D HA -0.019 4.622 4.640 0.001 0.000 0.209 55 D C 1.741 178.005 176.300 -0.059 0.000 0.973 55 D CA 0.526 54.510 54.000 -0.027 0.000 0.874 55 D CB -0.177 40.637 40.800 0.024 0.000 0.930 55 D HN 0.533 nan 8.370 nan 0.000 0.521 56 M N 0.414 119.924 119.600 -0.150 0.000 2.082 56 M HA -0.285 4.196 4.480 0.001 0.000 0.258 56 M C 2.157 178.244 176.300 -0.355 0.000 1.069 56 M CA 1.661 56.714 55.300 -0.413 0.000 1.102 56 M CB 0.016 32.231 32.600 -0.642 0.000 1.336 56 M HN -0.100 nan 8.290 nan 0.000 0.404 57 Q N -0.538 119.119 119.800 -0.239 0.000 2.061 57 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 57 Q C 1.876 177.808 176.000 -0.112 0.000 0.984 57 Q CA 2.004 57.702 55.803 -0.176 0.000 0.846 57 Q CB -0.443 28.218 28.738 -0.129 0.000 0.902 57 Q HN 0.704 nan 8.270 nan 0.000 0.421 58 G N -0.221 108.533 108.800 -0.077 0.000 2.408 58 G HA2 -0.186 3.775 3.960 0.001 0.000 0.217 58 G HA3 -0.186 3.775 3.960 0.001 0.000 0.217 58 G C 1.415 176.306 174.900 -0.014 0.000 1.150 58 G CA 0.849 45.926 45.100 -0.038 0.000 0.776 58 G HN 0.292 nan 8.290 nan 0.000 0.542 59 V N 0.607 120.521 119.914 0.001 0.000 2.295 59 V HA -0.188 3.933 4.120 0.001 0.000 0.246 59 V C 3.020 179.155 176.094 0.069 0.000 1.049 59 V CA 1.587 63.928 62.300 0.069 0.000 1.024 59 V CB -0.494 31.448 31.823 0.197 0.000 0.648 59 V HN 0.249 nan 8.190 nan 0.000 0.447 60 V N -0.280 119.641 119.914 0.012 0.000 2.261 60 V HA -0.286 3.835 4.120 0.001 0.000 0.246 60 V C 2.578 178.665 176.094 -0.012 0.000 1.047 60 V CA 2.710 65.010 62.300 0.000 0.000 1.015 60 V CB -1.023 30.742 31.823 -0.097 0.000 0.642 60 V HN 0.601 nan 8.190 nan 0.000 0.446 61 T N -0.333 114.203 114.554 -0.030 0.000 2.708 61 T HA -0.194 4.157 4.350 0.001 0.000 0.266 61 T C 1.661 176.361 174.700 0.000 0.000 1.037 61 T CA 1.795 63.881 62.100 -0.023 0.000 1.146 61 T CB -0.396 68.453 68.868 -0.031 0.000 0.865 61 T HN 0.469 nan 8.240 nan 0.000 0.435 62 D N 0.623 121.028 120.400 0.008 0.000 2.178 62 D HA 0.011 4.651 4.640 0.001 0.000 0.202 62 D C 2.308 178.630 176.300 0.037 0.000 0.974 62 D CA 1.006 55.018 54.000 0.019 0.000 0.841 62 D CB -0.738 40.072 40.800 0.015 0.000 0.953 62 D HN 0.470 nan 8.370 nan 0.000 0.478 63 G N 0.674 109.505 108.800 0.051 0.000 2.402 63 G HA2 -0.221 3.740 3.960 0.001 0.000 0.216 63 G HA3 -0.221 3.740 3.960 0.001 0.000 0.216 63 G C 1.526 176.514 174.900 0.146 0.000 1.162 63 G CA 0.540 45.694 45.100 0.089 0.000 0.777 63 G HN 0.093 nan 8.290 nan 0.000 0.539 64 M N 1.414 121.069 119.600 0.092 0.000 2.159 64 M HA 0.048 4.528 4.480 0.001 0.000 0.263 64 M C 2.952 179.324 176.300 0.120 0.000 1.063 64 M CA 1.065 56.420 55.300 0.092 0.000 1.110 64 M CB -1.400 31.180 32.600 -0.034 0.000 1.374 64 M HN 0.310 nan 8.290 nan 0.000 0.411 65 A N -0.626 122.235 122.820 0.068 0.000 2.019 65 A HA -0.090 4.231 4.320 0.001 0.000 0.219 65 A C 2.458 180.076 177.584 0.058 0.000 1.164 65 A CA 1.951 54.020 52.037 0.052 0.000 0.644 65 A CB -0.626 18.392 19.000 0.029 0.000 0.805 65 A HN 0.506 nan 8.150 nan 0.000 0.449 66 S N -1.471 114.270 115.700 0.068 0.000 2.446 66 S HA 0.402 4.872 4.470 0.001 0.000 0.225 66 S C 1.188 175.799 174.600 0.019 0.000 1.016 66 S CA 0.733 58.955 58.200 0.037 0.000 0.943 66 S CB -0.314 62.901 63.200 0.025 0.000 0.786 66 S HN 1.668 nan 8.310 nan 0.000 0.508 67 G N 1.114 109.958 108.800 0.074 0.000 2.796 67 G HA2 -0.171 3.790 3.960 0.001 0.000 0.571 67 G HA3 -0.171 3.790 3.960 0.001 0.000 0.571 67 G C 0.183 174.790 174.900 -0.487 0.000 1.370 67 G CA -0.221 44.859 45.100 -0.033 0.000 0.856 67 G HN 0.279 nan 8.290 nan 0.000 0.538 68 L N 0.730 121.548 121.223 -0.675 0.000 2.013 68 L HA -0.016 4.325 4.340 0.001 0.000 0.212 68 L C 2.732 179.341 176.870 -0.434 0.000 1.073 68 L CA 3.267 57.596 54.840 -0.852 0.000 0.753 68 L CB -0.637 41.181 42.059 -0.402 0.000 0.890 68 L HN 0.826 nan 8.230 nan 0.000 0.432 69 D N -2.251 118.004 120.400 -0.241 0.000 2.371 69 D HA -0.127 4.513 4.640 0.001 0.000 0.221 69 D C 0.985 177.221 176.300 -0.107 0.000 0.986 69 D CA 0.462 54.382 54.000 -0.134 0.000 0.899 69 D CB -0.039 40.712 40.800 -0.081 0.000 0.902 69 D HN 0.230 nan 8.370 nan 0.000 0.530 70 K N 0.693 121.010 120.400 -0.137 0.000 2.514 70 K HA 0.064 4.385 4.320 0.001 0.000 0.207 70 K C -0.290 176.254 176.600 -0.093 0.000 1.035 70 K CA -0.210 56.027 56.287 -0.083 0.000 1.113 70 K CB -0.256 32.209 32.500 -0.058 0.000 0.846 70 K HN 0.180 nan 8.250 nan 0.000 0.491 71 D N -0.012 120.300 120.400 -0.146 0.000 2.911 71 D HA -0.213 4.427 4.640 0.001 0.000 0.227 71 D C -0.710 175.597 176.300 0.013 0.000 1.164 71 D CA 1.000 54.954 54.000 -0.076 0.000 0.782 71 D CB -1.402 39.420 40.800 0.037 0.000 1.094 71 D HN 0.565 nan 8.370 nan 0.000 0.425 72 Y N -2.518 117.780 120.300 -0.003 0.000 3.305 72 Y HA -0.257 4.294 4.550 0.002 0.000 0.212 72 Y C 0.459 176.346 175.900 -0.021 0.000 1.248 72 Y CA 0.627 58.720 58.100 -0.011 0.000 1.359 72 Y CB -1.785 36.667 38.460 -0.013 0.000 1.407 72 Y HN 0.333 nan 8.280 nan 0.000 0.572 73 L N -0.103 121.154 121.223 0.057 0.000 2.431 73 L HA 0.383 4.723 4.340 0.001 0.000 0.266 73 L C 0.153 177.006 176.870 -0.028 0.000 0.978 73 L CA -1.148 53.678 54.840 -0.023 0.000 0.822 73 L CB 2.188 44.139 42.059 -0.181 0.000 1.310 73 L HN 0.043 nan 8.230 nan 0.000 0.409 74 K N 3.811 124.202 120.400 -0.015 0.000 2.416 74 K HA 0.234 4.555 4.320 0.001 0.000 0.283 74 K C -2.288 174.298 176.600 -0.024 0.000 1.037 74 K CA -1.224 55.057 56.287 -0.009 0.000 0.995 74 K CB 0.721 33.224 32.500 0.005 0.000 0.938 74 K HN 0.158 nan 8.250 nan 0.000 0.475 75 P HA -0.064 nan 4.420 nan 0.000 0.264 75 P C -1.031 176.275 177.300 0.010 0.000 1.183 75 P CA 0.470 63.569 63.100 -0.001 0.000 0.763 75 P CB 0.378 32.082 31.700 0.007 0.000 0.807 76 D N -0.773 119.642 120.400 0.025 0.000 3.012 76 D HA -0.175 4.466 4.640 0.001 0.000 0.222 76 D C -0.038 176.280 176.300 0.031 0.000 1.167 76 D CA 0.952 54.974 54.000 0.036 0.000 0.854 76 D CB -1.214 39.605 40.800 0.032 0.000 1.107 76 D HN 0.470 nan 8.370 nan 0.000 0.421 77 D N 0.800 121.212 120.400 0.020 0.000 2.389 77 D HA 0.044 4.685 4.640 0.001 0.000 0.263 77 D C 1.308 177.629 176.300 0.036 0.000 1.255 77 D CA 0.658 54.671 54.000 0.022 0.000 0.914 77 D CB 0.685 41.491 40.800 0.010 0.000 1.116 77 D HN 0.180 nan 8.370 nan 0.000 0.502 78 S N 3.701 119.422 115.700 0.036 0.000 2.555 78 S HA -0.054 4.417 4.470 0.001 0.000 0.230 78 S C 1.516 176.144 174.600 0.046 0.000 0.978 78 S CA 0.207 58.432 58.200 0.042 0.000 0.934 78 S CB 0.076 63.298 63.200 0.036 0.000 0.766 78 S HN 0.484 nan 8.310 nan 0.000 0.533 79 R N 0.529 121.057 120.500 0.047 0.000 2.193 79 R HA 0.195 4.535 4.340 0.001 0.000 0.213 79 R C -0.176 176.165 176.300 0.068 0.000 1.055 79 R CA 0.310 56.445 56.100 0.057 0.000 0.995 79 R CB -0.105 30.229 30.300 0.056 0.000 0.893 79 R HN 0.290 nan 8.270 nan 0.000 0.459 80 V N 2.208 122.158 119.914 0.060 0.000 2.405 80 V HA 0.042 4.163 4.120 0.001 0.000 0.264 80 V C 1.413 177.533 176.094 0.044 0.000 1.048 80 V CA 0.141 62.472 62.300 0.051 0.000 0.966 80 V CB 0.945 32.799 31.823 0.052 0.000 1.015 80 V HN 0.204 nan 8.190 nan 0.000 0.477 81 I N 3.637 124.200 120.570 -0.012 0.000 2.353 81 I HA 0.093 4.264 4.170 0.001 0.000 0.248 81 I C 1.130 177.210 176.117 -0.061 0.000 1.119 81 I CA 1.318 62.579 61.300 -0.065 0.000 1.417 81 I CB 0.082 37.966 38.000 -0.194 0.000 1.078 81 I HN 0.707 nan 8.210 nan 0.000 0.421 82 A N -0.200 122.584 122.820 -0.060 0.000 2.589 82 A HA 0.682 5.003 4.320 0.001 0.000 0.296 82 A C -1.310 176.369 177.584 0.158 0.000 1.062 82 A CA -0.472 51.597 52.037 0.054 0.000 0.686 82 A CB 0.871 19.903 19.000 0.053 0.000 1.282 82 A HN 0.462 nan 8.150 nan 0.000 0.404 83 H N -1.393 117.759 119.070 0.137 0.000 3.046 83 H HA 0.783 5.341 4.556 0.003 0.000 0.361 83 H C -0.225 175.221 175.328 0.197 0.000 1.235 83 H CA -0.135 56.007 56.048 0.157 0.000 1.146 83 H CB 1.003 30.798 29.762 0.055 0.000 1.859 83 H HN 0.848 nan 8.280 nan 0.000 0.548 84 T N -0.595 114.134 114.554 0.291 0.000 2.862 84 T HA 0.445 4.796 4.350 0.001 0.000 0.276 84 T C 0.136 175.031 174.700 0.324 0.000 0.974 84 T CA -1.093 61.127 62.100 0.201 0.000 0.966 84 T CB 1.110 70.114 68.868 0.228 0.000 1.072 84 T HN 0.673 nan 8.240 nan 0.000 0.538 85 K N -0.211 120.319 120.400 0.217 0.000 2.155 85 K HA 0.487 4.808 4.320 0.001 0.000 0.237 85 K C -0.326 176.398 176.600 0.207 0.000 1.040 85 K CA -0.873 55.543 56.287 0.216 0.000 0.912 85 K CB 0.245 32.829 32.500 0.140 0.000 1.137 85 K HN 0.377 nan 8.250 nan 0.000 0.498 86 L N 2.083 123.408 121.223 0.170 0.000 2.349 86 L HA 0.322 4.662 4.340 0.001 0.000 0.275 86 L C -0.526 176.441 176.870 0.162 0.000 1.115 86 L CA 0.200 55.151 54.840 0.185 0.000 0.820 86 L CB 0.364 42.509 42.059 0.142 0.000 1.135 86 L HN 0.478 nan 8.230 nan 0.000 0.445 87 I N 1.183 121.877 120.570 0.207 0.000 2.689 87 I HA 0.862 5.033 4.170 0.001 0.000 0.299 87 I C 0.174 176.413 176.117 0.203 0.000 1.059 87 I CA -0.644 60.766 61.300 0.183 0.000 1.055 87 I CB 1.889 40.012 38.000 0.204 0.000 1.243 87 I HN 0.594 nan 8.210 nan 0.000 0.425 88 G N 2.362 111.199 108.800 0.061 0.000 2.557 88 G HA2 0.497 4.458 3.960 0.001 0.000 0.302 88 G HA3 0.497 4.458 3.960 0.001 0.000 0.302 88 G C -0.320 174.334 174.900 -0.410 0.000 1.311 88 G CA -0.525 44.495 45.100 -0.133 0.000 1.030 88 G HN 0.944 nan 8.290 nan 0.000 0.509 89 S N -1.401 113.837 115.700 -0.770 0.000 2.558 89 S HA 0.396 4.867 4.470 0.001 0.000 0.288 89 S C 1.484 175.958 174.600 -0.210 0.000 1.318 89 S CA 0.746 58.556 58.200 -0.650 0.000 1.056 89 S CB 0.793 63.738 63.200 -0.424 0.000 0.853 89 S HN 2.484 nan 8.310 nan 0.000 0.505 90 G N 1.916 110.673 108.800 -0.072 0.000 2.267 90 G HA2 -0.253 3.707 3.960 0.001 0.000 0.257 90 G HA3 -0.253 3.707 3.960 0.001 0.000 0.257 90 G C -0.071 174.835 174.900 0.010 0.000 0.998 90 G CA 0.389 45.480 45.100 -0.013 0.000 0.620 90 G HN 0.843 nan 8.290 nan 0.000 0.529 91 E N 0.407 120.615 120.200 0.013 0.000 2.342 91 E HA 0.649 5.000 4.350 0.001 0.000 0.257 91 E C 0.084 176.728 176.600 0.074 0.000 1.150 91 E CA -0.110 56.313 56.400 0.039 0.000 0.926 91 E CB 0.714 30.437 29.700 0.038 0.000 1.074 91 E HN 0.334 nan 8.360 nan 0.000 0.449 92 K N 0.731 121.166 120.400 0.058 0.000 2.502 92 K HA 0.401 4.722 4.320 0.001 0.000 0.257 92 K C -1.564 175.063 176.600 0.046 0.000 0.938 92 K CA -0.793 55.526 56.287 0.054 0.000 0.819 92 K CB 2.028 34.542 32.500 0.023 0.000 1.333 92 K HN 0.341 nan 8.250 nan 0.000 0.434 93 D N 0.087 120.511 120.400 0.041 0.000 2.837 93 D HA 0.339 4.980 4.640 0.001 0.000 0.220 93 D C -1.468 174.821 176.300 -0.018 0.000 1.236 93 D CA -0.187 53.827 54.000 0.023 0.000 0.838 93 D CB 2.127 42.963 40.800 0.059 0.000 1.647 93 D HN 0.342 nan 8.370 nan 0.000 0.486 94 S N 0.669 116.340 115.700 -0.048 0.000 2.578 94 S HA 0.765 5.235 4.470 0.001 0.000 0.301 94 S C -1.064 173.487 174.600 -0.082 0.000 1.091 94 S CA -0.738 57.403 58.200 -0.100 0.000 1.032 94 S CB 1.944 65.073 63.200 -0.117 0.000 1.064 94 S HN 0.367 nan 8.310 nan 0.000 0.508 95 V N 2.239 122.089 119.914 -0.107 0.000 2.709 95 V HA 0.707 4.828 4.120 0.001 0.000 0.308 95 V C -0.944 175.127 176.094 -0.037 0.000 1.062 95 V CA -0.127 62.149 62.300 -0.040 0.000 0.901 95 V CB 2.245 34.096 31.823 0.046 0.000 1.003 95 V HN 0.931 nan 8.190 nan 0.000 0.425 96 T N 7.364 121.917 114.554 -0.002 0.000 2.856 96 T HA 0.784 5.135 4.350 0.001 0.000 0.283 96 T C -0.927 173.845 174.700 0.121 0.000 1.008 96 T CA -0.126 61.955 62.100 -0.032 0.000 0.997 96 T CB 1.157 69.968 68.868 -0.095 0.000 0.992 96 T HN 0.731 nan 8.240 nan 0.000 0.454 97 F N -0.352 119.615 119.950 0.028 0.000 2.613 97 F HA 0.697 5.225 4.527 0.002 0.000 0.314 97 F C -0.734 175.092 175.800 0.042 0.000 1.075 97 F CA -1.530 56.496 58.000 0.043 0.000 0.945 97 F CB 0.911 39.952 39.000 0.068 0.000 1.310 97 F HN 0.291 nan 8.300 nan 0.000 0.467 98 D N 1.573 122.092 120.400 0.199 0.000 2.339 98 D HA 0.167 4.807 4.640 0.001 0.000 0.256 98 D C 0.967 177.373 176.300 0.176 0.000 1.214 98 D CA 0.022 54.084 54.000 0.103 0.000 0.877 98 D CB 1.748 42.605 40.800 0.095 0.000 1.111 98 D HN 0.460 nan 8.370 nan 0.000 0.478 99 V N 3.504 123.448 119.914 0.050 0.000 2.720 99 V HA -0.217 3.904 4.120 0.001 0.000 0.256 99 V C 2.382 178.520 176.094 0.073 0.000 1.082 99 V CA 1.953 64.296 62.300 0.071 0.000 1.101 99 V CB -0.654 31.156 31.823 -0.022 0.000 0.693 99 V HN 0.717 nan 8.190 nan 0.000 0.479 100 S N -0.123 115.612 115.700 0.058 0.000 2.507 100 S HA -0.162 4.309 4.470 0.001 0.000 0.235 100 S C 1.884 176.519 174.600 0.057 0.000 0.988 100 S CA 1.066 59.296 58.200 0.050 0.000 0.944 100 S CB -0.386 62.838 63.200 0.039 0.000 0.762 100 S HN 0.499 nan 8.310 nan 0.000 0.526 101 K N 0.717 121.160 120.400 0.073 0.000 2.362 101 K HA 0.264 4.585 4.320 0.001 0.000 0.200 101 K C 0.653 177.247 176.600 -0.010 0.000 1.046 101 K CA 0.376 56.691 56.287 0.047 0.000 0.952 101 K CB -0.855 31.675 32.500 0.051 0.000 0.753 101 K HN 0.627 nan 8.250 nan 0.000 0.466 102 L N 2.385 123.582 121.223 -0.043 0.000 2.278 102 L HA 0.278 4.619 4.340 0.001 0.000 0.287 102 L C -0.001 176.934 176.870 0.108 0.000 1.072 102 L CA -0.612 54.146 54.840 -0.136 0.000 0.819 102 L CB 0.682 42.625 42.059 -0.193 0.000 1.176 102 L HN -0.027 nan 8.230 nan 0.000 0.435 103 K N 2.932 123.498 120.400 0.277 0.000 2.130 103 K HA 0.280 4.601 4.320 0.001 0.000 0.268 103 K C -0.048 176.661 176.600 0.183 0.000 0.983 103 K CA -0.901 55.504 56.287 0.196 0.000 0.893 103 K CB 1.160 33.763 32.500 0.172 0.000 1.066 103 K HN 0.327 nan 8.250 nan 0.000 0.450 104 E N 0.499 120.762 120.200 0.106 0.000 2.608 104 E HA -0.031 4.320 4.350 0.001 0.000 0.259 104 E C 1.044 177.674 176.600 0.049 0.000 0.951 104 E CA 1.313 57.757 56.400 0.073 0.000 0.945 104 E CB 0.140 29.869 29.700 0.048 0.000 0.916 104 E HN 0.819 nan 8.360 nan 0.000 0.477 105 G N 3.133 111.953 108.800 0.033 0.000 2.199 105 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 105 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 105 G C 0.394 175.268 174.900 -0.045 0.000 0.982 105 G CA 0.616 45.715 45.100 -0.001 0.000 0.632 105 G HN 0.476 nan 8.290 nan 0.000 0.529 106 E N 0.515 120.674 120.200 -0.069 0.000 2.319 106 E HA 0.599 4.949 4.350 0.001 0.000 0.268 106 E C 0.233 176.605 176.600 -0.379 0.000 1.050 106 E CA -0.512 55.733 56.400 -0.259 0.000 0.878 106 E CB 0.609 30.089 29.700 -0.366 0.000 1.066 106 E HN 0.347 nan 8.360 nan 0.000 0.406 107 Q N 3.002 122.531 119.800 -0.451 0.000 2.347 107 Q HA 0.250 4.591 4.340 0.001 0.000 0.262 107 Q C -1.433 174.278 176.000 -0.482 0.000 0.980 107 Q CA -0.620 54.989 55.803 -0.323 0.000 0.867 107 Q CB 0.481 29.111 28.738 -0.180 0.000 1.242 107 Q HN 0.525 nan 8.270 nan 0.000 0.453 108 Y N 2.836 123.141 120.300 0.008 0.000 2.360 108 Y HA 0.470 5.020 4.550 0.000 0.000 0.337 108 Y C 0.122 176.036 175.900 0.024 0.000 1.039 108 Y CA -0.729 57.379 58.100 0.013 0.000 1.109 108 Y CB 1.425 39.891 38.460 0.010 0.000 1.201 108 Y HN 0.472 nan 8.280 nan 0.000 0.458 109 M N 4.471 124.181 119.600 0.183 0.000 2.535 109 M HA 0.417 4.897 4.480 0.001 0.000 0.314 109 M C -0.966 175.424 176.300 0.151 0.000 1.153 109 M CA -0.976 54.393 55.300 0.115 0.000 0.924 109 M CB 1.739 34.382 32.600 0.071 0.000 1.710 109 M HN 0.624 nan 8.290 nan 0.000 0.451 110 F N 1.359 121.290 119.950 -0.032 0.000 2.507 110 F HA 0.975 5.502 4.527 -0.000 0.000 0.327 110 F C -1.134 174.601 175.800 -0.109 0.000 1.068 110 F CA -1.226 56.493 58.000 -0.467 0.000 0.965 110 F CB 1.249 39.753 39.000 -0.827 0.000 1.192 110 F HN 0.514 nan 8.300 nan 0.000 0.476 111 F N 0.051 119.927 119.950 -0.123 0.000 2.744 111 F HA 0.523 5.049 4.527 -0.002 0.000 0.311 111 F C -1.508 174.427 175.800 0.225 0.000 1.144 111 F CA -1.946 56.113 58.000 0.099 0.000 0.938 111 F CB 0.280 39.265 39.000 -0.025 0.000 1.292 111 F HN 0.862 nan 8.300 nan 0.000 0.444 112 C N 2.389 121.979 119.300 0.485 0.000 2.369 112 C HA 0.515 4.976 4.460 0.001 0.000 0.358 112 C C 1.794 176.953 174.990 0.282 0.000 1.274 112 C CA 0.693 59.907 59.018 0.327 0.000 1.935 112 C CB 0.342 28.201 27.740 0.198 0.000 2.431 112 C HN 1.088 nan 8.230 nan 0.000 0.545 113 T N 2.872 117.557 114.554 0.220 0.000 2.770 113 T HA -0.010 4.340 4.350 0.001 0.000 0.263 113 T C -0.622 174.032 174.700 -0.078 0.000 1.039 113 T CA 1.676 63.866 62.100 0.151 0.000 1.142 113 T CB -1.350 67.615 68.868 0.161 0.000 0.868 113 T HN 0.723 nan 8.240 nan 0.000 0.435 114 P HA 0.066 nan 4.420 nan 0.000 0.225 114 P C -0.028 176.979 177.300 -0.488 0.000 1.156 114 P CA 1.006 63.747 63.100 -0.599 0.000 0.787 114 P CB -0.160 30.950 31.700 -0.984 0.000 0.802 115 H N -0.146 118.908 119.070 -0.027 0.000 2.679 115 H HA 0.334 4.892 4.556 0.004 0.000 0.367 115 H C -2.142 173.165 175.328 -0.035 0.000 1.162 115 H CA -2.616 53.416 56.048 -0.028 0.000 1.181 115 H CB 1.336 31.100 29.762 0.003 0.000 1.693 115 H HN -0.139 nan 8.280 nan 0.000 0.538 116 P HA 0.071 nan 4.420 nan 0.000 0.237 116 P C -1.011 176.290 177.300 0.001 0.000 1.788 116 P CA 0.336 63.449 63.100 0.022 0.000 1.061 116 P CB -0.341 31.361 31.700 0.004 0.000 1.967 117 M N 3.026 122.634 119.600 0.013 0.000 2.263 117 M HA 0.434 4.915 4.480 0.001 0.000 0.295 117 M C 0.001 176.416 176.300 0.193 0.000 1.028 117 M CA -0.324 54.966 55.300 -0.017 0.000 0.921 117 M CB 3.279 35.638 32.600 -0.401 0.000 1.601 117 M HN 0.049 nan 8.290 nan 0.000 0.440 118 K N 1.359 121.869 120.400 0.183 0.000 2.578 118 K HA 0.978 5.298 4.320 0.001 0.000 0.287 118 K C -1.176 175.229 176.600 -0.326 0.000 1.010 118 K CA -1.091 55.196 56.287 -0.000 0.000 0.889 118 K CB 2.282 34.755 32.500 -0.046 0.000 1.514 118 K HN 0.750 nan 8.250 nan 0.000 0.424 119 G N -0.030 108.210 108.800 -0.933 0.000 2.550 119 G HA2 0.493 4.453 3.960 0.001 0.000 0.293 119 G HA3 0.493 4.453 3.960 0.001 0.000 0.293 119 G C -1.410 173.019 174.900 -0.785 0.000 1.402 119 G CA -0.473 44.019 45.100 -1.014 0.000 0.784 119 G HN 0.824 nan 8.290 nan 0.000 0.482 120 T N -1.717 112.698 114.554 -0.231 0.000 2.902 120 T HA 0.722 5.073 4.350 0.001 0.000 0.283 120 T C -0.468 174.413 174.700 0.302 0.000 1.009 120 T CA -0.628 61.493 62.100 0.035 0.000 1.051 120 T CB 1.844 70.743 68.868 0.052 0.000 0.999 120 T HN 0.857 nan 8.240 nan 0.000 0.474 121 L N 1.952 123.354 121.223 0.299 0.000 2.356 121 L HA 0.710 5.050 4.340 0.001 0.000 0.277 121 L C -0.889 176.099 176.870 0.197 0.000 0.996 121 L CA -0.230 54.782 54.840 0.287 0.000 0.822 121 L CB 2.041 44.295 42.059 0.326 0.000 1.256 121 L HN 0.902 nan 8.230 nan 0.000 0.413 122 T N 4.974 119.600 114.554 0.120 0.000 2.893 122 T HA 0.480 4.830 4.350 0.001 0.000 0.293 122 T C -0.467 174.255 174.700 0.035 0.000 1.027 122 T CA -0.512 61.646 62.100 0.096 0.000 0.988 122 T CB 1.707 70.621 68.868 0.077 0.000 1.043 122 T HN 0.405 nan 8.240 nan 0.000 0.461 123 L N 2.801 124.052 121.223 0.046 0.000 2.367 123 L HA 0.371 4.712 4.340 0.001 0.000 0.275 123 L C 0.924 177.800 176.870 0.011 0.000 1.129 123 L CA -0.399 54.447 54.840 0.009 0.000 0.839 123 L CB 0.581 42.657 42.059 0.030 0.000 1.133 123 L HN 0.543 nan 8.230 nan 0.000 0.453 124 K N 0.000 120.396 120.400 -0.006 0.000 2.780 124 K HA 0.000 4.321 4.320 0.001 0.000 0.191 124 K CA 0.000 56.289 56.287 0.004 0.000 0.838 124 K CB 0.000 32.500 32.500 0.000 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543