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 3kcr_1_G DATA FIRST_RESID 1 DATA SEQUENCE SRVAKAPVVV PAGVDVKING QVITIKGKNG ELTRTLNDAV EVKHADNTLT DATA SEQUENCE FGPRDGYADG WAQAGTARAL LNSMVIGVTE GFTKKLQLVG VGYRAAVKGN DATA SEQUENCE VINLSLGFSH PVDHQLPAGI TAECPTQTEI VLKGADKQVI GQVAADLRAY DATA SEQUENCE RRPEPYKGKG VRYADEVVRT KEAKKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.227 58.200 0.045 0.000 1.107 1 S CB 0.000 63.214 63.200 0.023 0.000 0.593 2 R N 0.930 121.435 120.500 0.008 0.000 1.369 2 R HA -0.250 4.090 4.340 0.000 0.000 0.056 2 R C 1.613 177.911 176.300 -0.004 0.000 0.958 2 R CA 2.526 58.624 56.100 -0.003 0.000 1.206 2 R CB -2.873 27.421 30.300 -0.011 0.000 0.475 2 R HN 0.725 nan 8.270 nan 0.000 0.479 3 V N 1.515 121.422 119.914 -0.013 0.000 2.407 3 V HA -0.155 3.965 4.120 0.000 0.000 0.248 3 V C 2.454 178.500 176.094 -0.080 0.000 1.055 3 V CA 2.300 64.570 62.300 -0.049 0.000 1.049 3 V CB -0.860 30.930 31.823 -0.056 0.000 0.662 3 V HN 0.660 nan 8.190 nan 0.000 0.455 4 A N -0.782 122.035 122.820 -0.005 0.000 2.248 4 A HA -0.092 4.228 4.320 0.000 0.000 0.210 4 A C 2.071 179.762 177.584 0.177 0.000 1.174 4 A CA 1.103 53.174 52.037 0.057 0.000 0.750 4 A CB -0.375 18.786 19.000 0.268 0.000 0.780 4 A HN 0.604 nan 8.150 nan 0.000 0.478 5 K N -0.768 119.687 120.400 0.092 0.000 2.360 5 K HA 0.328 4.648 4.320 0.000 0.000 0.196 5 K C 0.599 177.264 176.600 0.107 0.000 1.049 5 K CA 0.403 56.776 56.287 0.143 0.000 1.049 5 K CB 0.525 33.054 32.500 0.048 0.000 0.881 5 K HN 0.370 nan 8.250 nan 0.000 0.542 6 A N 2.623 125.441 122.820 -0.003 0.000 2.316 6 A HA 0.292 4.612 4.320 0.000 0.000 0.284 6 A C -2.178 175.458 177.584 0.087 0.000 1.115 6 A CA -1.106 50.936 52.037 0.008 0.000 0.812 6 A CB 0.198 19.167 19.000 -0.053 0.000 1.064 6 A HN -0.036 nan 8.150 nan 0.000 0.489 7 P HA 0.324 nan 4.420 nan 0.000 0.288 7 P C 0.605 178.115 177.300 0.349 0.000 1.682 7 P CA -0.041 63.309 63.100 0.417 0.000 1.270 7 P CB 0.093 31.936 31.700 0.237 0.000 1.596 8 V N -1.954 118.100 119.914 0.233 0.000 0.673 8 V HA -0.406 3.714 4.120 0.000 0.000 0.092 8 V C 0.728 176.889 176.094 0.112 0.000 1.045 8 V CA 2.095 64.491 62.300 0.160 0.000 3.154 8 V CB -2.377 29.582 31.823 0.226 0.000 0.336 8 V HN 0.189 nan 8.190 nan 0.000 0.309 9 V N -1.368 118.612 119.914 0.109 0.000 3.456 9 V HA -0.108 4.012 4.120 0.000 0.000 0.495 9 V C -0.556 175.578 176.094 0.067 0.000 0.682 9 V CA 0.579 62.923 62.300 0.072 0.000 2.042 9 V CB -0.975 30.882 31.823 0.056 0.000 2.479 9 V HN 1.291 nan 8.190 nan 0.000 0.506 10 V N 6.901 126.854 119.914 0.065 0.000 2.448 10 V HA 0.652 4.772 4.120 0.000 0.000 0.295 10 V C -1.498 174.629 176.094 0.055 0.000 1.025 10 V CA -1.157 61.184 62.300 0.068 0.000 0.859 10 V CB 2.209 34.084 31.823 0.086 0.000 0.988 10 V HN 0.933 nan 8.190 nan 0.000 0.431 11 P HA 0.444 nan 4.420 nan 0.000 0.280 11 P C -0.112 177.211 177.300 0.038 0.000 1.244 11 P CA -0.129 62.994 63.100 0.039 0.000 0.784 11 P CB 1.353 33.073 31.700 0.034 0.000 0.913 12 A N 2.224 125.064 122.820 0.033 0.000 2.297 12 A HA 0.427 4.747 4.320 0.000 0.000 0.279 12 A C 1.470 179.066 177.584 0.021 0.000 1.219 12 A CA 0.787 52.841 52.037 0.028 0.000 0.827 12 A CB -1.306 17.708 19.000 0.024 0.000 1.129 12 A HN 0.970 nan 8.150 nan 0.000 0.511 13 G N -3.272 105.536 108.800 0.014 0.000 2.213 13 G HA2 -0.004 3.956 3.960 0.000 0.000 0.236 13 G HA3 -0.004 3.956 3.960 0.000 0.000 0.236 13 G C 0.309 175.211 174.900 0.004 0.000 0.991 13 G CA 0.662 45.767 45.100 0.007 0.000 0.629 13 G HN 2.285 nan 8.290 nan 0.000 0.517 14 V N -1.598 118.321 119.914 0.008 0.000 2.604 14 V HA 0.796 4.916 4.120 0.000 0.000 0.305 14 V C -1.225 174.868 176.094 -0.001 0.000 1.043 14 V CA -1.289 61.014 62.300 0.006 0.000 0.888 14 V CB 2.151 33.984 31.823 0.017 0.000 0.995 14 V HN 0.113 nan 8.190 nan 0.000 0.429 15 D N 3.967 124.359 120.400 -0.013 0.000 2.441 15 D HA 0.397 5.037 4.640 0.000 0.000 0.231 15 D C -0.215 176.056 176.300 -0.048 0.000 1.073 15 D CA -0.192 53.790 54.000 -0.029 0.000 0.850 15 D CB 2.144 42.928 40.800 -0.026 0.000 1.062 15 D HN 0.479 nan 8.370 nan 0.000 0.524 16 V N 2.614 122.477 119.914 -0.086 0.000 2.508 16 V HA 0.129 4.249 4.120 0.000 0.000 0.281 16 V C 0.620 176.616 176.094 -0.162 0.000 1.041 16 V CA -0.132 62.086 62.300 -0.136 0.000 1.016 16 V CB 1.010 32.677 31.823 -0.260 0.000 0.984 16 V HN 0.400 nan 8.190 nan 0.000 0.478 17 K N 5.605 125.939 120.400 -0.111 0.000 2.626 17 K HA 0.441 4.761 4.320 0.000 0.000 0.223 17 K C -0.562 175.996 176.600 -0.070 0.000 0.992 17 K CA -0.610 55.620 56.287 -0.096 0.000 1.024 17 K CB 1.124 33.589 32.500 -0.059 0.000 1.225 17 K HN 0.745 nan 8.250 nan 0.000 0.498 18 I N 3.062 123.584 120.570 -0.079 0.000 2.710 18 I HA -0.032 4.139 4.170 0.000 0.000 0.286 18 I C -0.792 175.311 176.117 -0.024 0.000 1.181 18 I CA 0.428 61.711 61.300 -0.028 0.000 1.430 18 I CB 0.398 38.406 38.000 0.012 0.000 1.367 18 I HN 0.638 nan 8.210 nan 0.000 0.577 19 N N 5.846 124.537 118.700 -0.014 0.000 2.818 19 N HA 0.402 5.142 4.740 0.000 0.000 0.301 19 N C 0.448 175.954 175.510 -0.007 0.000 1.821 19 N CA 0.397 53.440 53.050 -0.011 0.000 0.930 19 N CB 1.432 39.913 38.487 -0.011 0.000 1.263 19 N HN 0.932 nan 8.380 nan 0.000 0.487 20 G N 1.430 110.227 108.800 -0.005 0.000 2.900 20 G HA2 -0.394 3.566 3.960 0.000 0.000 0.223 20 G HA3 -0.394 3.566 3.960 0.000 0.000 0.223 20 G C 0.644 175.539 174.900 -0.008 0.000 1.293 20 G CA 0.917 46.015 45.100 -0.003 0.000 0.792 20 G HN 0.568 nan 8.290 nan 0.000 0.527 21 Q N -1.444 118.349 119.800 -0.012 0.000 1.719 21 Q HA 0.396 4.736 4.340 0.000 0.000 0.171 21 Q C -0.188 175.800 176.000 -0.019 0.000 0.727 21 Q CA 0.413 56.203 55.803 -0.022 0.000 0.786 21 Q CB 0.364 29.084 28.738 -0.031 0.000 1.209 21 Q HN 0.755 nan 8.270 nan 0.000 0.383 22 V N 3.302 123.209 119.914 -0.011 0.000 2.350 22 V HA 0.406 4.526 4.120 0.000 0.000 0.276 22 V C -0.245 175.845 176.094 -0.007 0.000 1.028 22 V CA -0.593 61.702 62.300 -0.008 0.000 0.860 22 V CB 1.211 33.031 31.823 -0.006 0.000 0.990 22 V HN 0.218 nan 8.190 nan 0.000 0.453 23 I N 4.167 124.736 120.570 -0.002 0.000 2.330 23 I HA 0.377 4.547 4.170 0.000 0.000 0.286 23 I C 0.334 176.452 176.117 0.003 0.000 1.025 23 I CA -0.027 61.273 61.300 0.000 0.000 1.197 23 I CB 0.977 38.985 38.000 0.014 0.000 1.358 23 I HN 0.509 nan 8.210 nan 0.000 0.467 24 T N 6.981 121.531 114.554 -0.007 0.000 2.771 24 T HA 0.593 4.943 4.350 0.000 0.000 0.281 24 T C -0.220 174.474 174.700 -0.009 0.000 0.982 24 T CA -0.359 61.738 62.100 -0.005 0.000 0.978 24 T CB 1.986 70.849 68.868 -0.009 0.000 0.930 24 T HN 0.355 nan 8.240 nan 0.000 0.447 25 I N 3.174 123.745 120.570 0.001 0.000 2.436 25 I HA 0.486 4.656 4.170 0.000 0.000 0.289 25 I C -0.705 175.411 176.117 -0.000 0.000 1.010 25 I CA -0.783 60.517 61.300 0.001 0.000 1.098 25 I CB 1.253 39.263 38.000 0.017 0.000 1.266 25 I HN 0.412 nan 8.210 nan 0.000 0.434 26 K N 4.334 124.729 120.400 -0.008 0.000 2.095 26 K HA 0.862 5.182 4.320 0.000 0.000 0.252 26 K C 0.281 176.876 176.600 -0.008 0.000 0.977 26 K CA -0.152 56.129 56.287 -0.010 0.000 0.900 26 K CB 1.559 34.050 32.500 -0.014 0.000 1.060 26 K HN 0.757 nan 8.250 nan 0.000 0.449 27 G N 0.453 109.246 108.800 -0.012 0.000 3.409 27 G HA2 0.123 4.083 3.960 0.000 0.000 0.168 27 G HA3 0.123 4.083 3.960 0.000 0.000 0.168 27 G C -0.553 174.336 174.900 -0.017 0.000 1.403 27 G CA -0.212 44.880 45.100 -0.012 0.000 1.195 27 G HN 0.541 nan 8.290 nan 0.000 0.751 28 K N -0.933 119.451 120.400 -0.026 0.000 2.582 28 K HA 0.146 4.466 4.320 0.000 0.000 0.191 28 K C -0.520 176.054 176.600 -0.042 0.000 1.593 28 K CA -0.203 56.067 56.287 -0.029 0.000 1.040 28 K CB 0.228 32.714 32.500 -0.024 0.000 1.374 28 K HN 0.261 nan 8.250 nan 0.000 0.608 29 N N 1.348 120.014 118.700 -0.056 0.000 2.679 29 N HA 0.203 4.943 4.740 0.000 0.000 0.302 29 N C -0.726 174.735 175.510 -0.082 0.000 1.941 29 N CA 0.825 53.824 53.050 -0.086 0.000 0.875 29 N CB 1.339 39.748 38.487 -0.130 0.000 1.278 29 N HN 0.492 nan 8.380 nan 0.000 0.490 30 G N 1.629 110.397 108.800 -0.053 0.000 2.788 30 G HA2 -0.132 3.828 3.960 0.000 0.000 0.686 30 G HA3 -0.132 3.828 3.960 0.000 0.000 0.686 30 G C -1.492 173.392 174.900 -0.027 0.000 1.147 30 G CA -0.823 44.254 45.100 -0.038 0.000 0.755 30 G HN 0.275 nan 8.290 nan 0.000 0.634 31 E N 0.895 121.084 120.200 -0.018 0.000 2.222 31 E HA 0.750 5.100 4.350 0.000 0.000 0.267 31 E C 0.656 177.251 176.600 -0.008 0.000 0.884 31 E CA -0.616 55.775 56.400 -0.014 0.000 0.764 31 E CB 1.778 31.470 29.700 -0.014 0.000 1.169 31 E HN 1.428 nan 8.360 nan 0.000 0.413 32 L N 1.297 122.517 121.223 -0.006 0.000 1.714 32 L HA -0.147 4.193 4.340 0.000 0.000 0.484 32 L C -0.974 175.899 176.870 0.006 0.000 1.002 32 L CA 0.091 54.930 54.840 -0.002 0.000 1.207 32 L CB -0.981 41.076 42.059 -0.003 0.000 1.513 32 L HN 0.701 nan 8.230 nan 0.000 0.810 33 T N 2.094 116.655 114.554 0.011 0.000 3.348 33 T HA 0.347 4.697 4.350 0.000 0.000 0.328 33 T C -0.409 174.302 174.700 0.019 0.000 0.913 33 T CA -0.712 61.401 62.100 0.020 0.000 1.043 33 T CB 1.602 70.490 68.868 0.033 0.000 1.021 33 T HN 0.600 nan 8.240 nan 0.000 0.461 34 R N 2.277 122.786 120.500 0.015 0.000 2.297 34 R HA 0.684 5.024 4.340 0.000 0.000 0.308 34 R C -0.969 175.340 176.300 0.015 0.000 1.029 34 R CA 0.010 56.117 56.100 0.011 0.000 0.929 34 R CB 0.566 30.870 30.300 0.007 0.000 1.046 34 R HN 0.597 nan 8.270 nan 0.000 0.461 35 T N 5.327 119.890 114.554 0.014 0.000 2.942 35 T HA 0.362 4.712 4.350 0.000 0.000 0.327 35 T C -1.135 173.570 174.700 0.009 0.000 1.360 35 T CA -0.793 61.317 62.100 0.016 0.000 1.055 35 T CB 1.292 70.176 68.868 0.027 0.000 1.261 35 T HN 0.624 nan 8.240 nan 0.000 0.485 36 L N 0.260 121.484 121.223 0.001 0.000 2.341 36 L HA 0.845 5.185 4.340 0.000 0.000 0.254 36 L C -1.149 175.707 176.870 -0.024 0.000 1.040 36 L CA -1.109 53.724 54.840 -0.012 0.000 0.837 36 L CB 2.217 44.266 42.059 -0.017 0.000 1.425 36 L HN 0.421 nan 8.230 nan 0.000 0.414 37 N N -0.378 118.292 118.700 -0.051 0.000 2.577 37 N HA 0.372 5.112 4.740 0.000 0.000 0.285 37 N C -0.842 174.603 175.510 -0.108 0.000 1.309 37 N CA -0.319 52.679 53.050 -0.087 0.000 0.798 37 N CB 2.302 40.717 38.487 -0.119 0.000 1.463 37 N HN 0.893 nan 8.380 nan 0.000 0.518 38 D N -1.005 119.295 120.400 -0.167 0.000 2.116 38 D HA 0.272 4.912 4.640 0.000 0.000 0.347 38 D C 1.059 177.064 176.300 -0.490 0.000 1.045 38 D CA 0.125 54.022 54.000 -0.171 0.000 0.885 38 D CB 0.136 40.913 40.800 -0.039 0.000 1.654 38 D HN 0.482 nan 8.370 nan 0.000 0.533 39 A N 0.399 122.872 122.820 -0.578 0.000 1.855 39 A HA 0.242 4.562 4.320 0.000 0.000 0.215 39 A C 1.091 178.102 177.584 -0.954 0.000 1.191 39 A CA 1.645 53.090 52.037 -0.987 0.000 0.613 39 A CB -0.567 18.203 19.000 -0.384 0.000 0.829 39 A HN 0.299 nan 8.150 nan 0.000 0.442 40 V N -2.662 116.959 119.914 -0.487 0.000 2.994 40 V HA 0.536 4.656 4.120 0.000 0.000 0.318 40 V C -0.498 175.409 176.094 -0.312 0.000 1.085 40 V CA -1.309 60.773 62.300 -0.364 0.000 0.998 40 V CB 1.259 32.944 31.823 -0.229 0.000 1.063 40 V HN 0.440 nan 8.190 nan 0.000 0.447 41 E N 0.643 120.663 120.200 -0.300 0.000 2.392 41 E HA 0.486 4.836 4.350 0.000 0.000 0.264 41 E C -0.691 175.671 176.600 -0.397 0.000 1.024 41 E CA 0.019 56.242 56.400 -0.295 0.000 0.903 41 E CB 1.701 31.235 29.700 -0.278 0.000 0.963 41 E HN 0.708 nan 8.360 nan 0.000 0.432 42 V N 2.514 122.225 119.914 -0.339 0.000 2.969 42 V HA 0.464 4.584 4.120 0.000 0.000 0.304 42 V C -1.746 174.204 176.094 -0.242 0.000 1.192 42 V CA -0.558 61.513 62.300 -0.382 0.000 0.962 42 V CB 1.906 33.594 31.823 -0.225 0.000 1.045 42 V HN 0.641 nan 8.190 nan 0.000 0.428 43 K N 3.187 123.453 120.400 -0.224 0.000 2.527 43 K HA 0.402 4.722 4.320 0.000 0.000 0.260 43 K C 0.115 176.675 176.600 -0.067 0.000 0.937 43 K CA -0.757 55.460 56.287 -0.117 0.000 0.826 43 K CB 1.971 34.397 32.500 -0.124 0.000 1.359 43 K HN 0.921 nan 8.250 nan 0.000 0.434 44 H N 2.401 121.432 119.070 -0.065 0.000 2.321 44 H HA -0.007 4.549 4.556 0.000 0.000 0.300 44 H C 0.909 176.217 175.328 -0.033 0.000 1.087 44 H CA 2.459 58.484 56.048 -0.039 0.000 1.319 44 H CB 0.115 29.863 29.762 -0.025 0.000 1.379 44 H HN 0.844 nan 8.280 nan 0.000 0.501 45 A N 0.037 122.653 122.820 -0.340 0.000 5.395 45 A HA -0.470 3.850 4.320 0.000 0.000 0.324 45 A C 1.953 179.171 177.584 -0.609 0.000 1.813 45 A CA 2.342 54.171 52.037 -0.346 0.000 0.714 45 A CB -2.118 16.757 19.000 -0.207 0.000 1.374 45 A HN 0.658 nan 8.150 nan 0.000 0.390 46 D N 0.677 120.846 120.400 -0.384 0.000 2.097 46 D HA -0.079 4.561 4.640 0.000 0.000 0.195 46 D C 1.011 177.073 176.300 -0.397 0.000 0.989 46 D CA 2.503 56.328 54.000 -0.291 0.000 0.827 46 D CB -0.183 40.542 40.800 -0.125 0.000 0.966 46 D HN 1.108 nan 8.370 nan 0.000 0.456 47 N N -2.299 116.183 118.700 -0.365 0.000 3.585 47 N HA -0.080 4.660 4.740 0.000 0.000 0.135 47 N C -1.131 174.362 175.510 -0.029 0.000 0.988 47 N CA 0.258 53.263 53.050 -0.075 0.000 3.015 47 N CB -1.222 37.338 38.487 0.121 0.000 1.178 47 N HN 0.213 nan 8.380 nan 0.000 0.799 48 T N -0.323 114.171 114.554 -0.101 0.000 2.829 48 T HA 0.740 5.090 4.350 0.000 0.000 0.280 48 T C -0.629 174.033 174.700 -0.063 0.000 0.999 48 T CA -0.604 61.475 62.100 -0.034 0.000 0.983 48 T CB 2.425 71.271 68.868 -0.035 0.000 0.968 48 T HN 0.058 nan 8.240 nan 0.000 0.446 49 L N 3.438 124.650 121.223 -0.018 0.000 2.325 49 L HA 0.496 4.836 4.340 0.000 0.000 0.281 49 L C 0.970 177.636 176.870 -0.341 0.000 1.004 49 L CA -0.438 54.293 54.840 -0.181 0.000 0.823 49 L CB 1.845 43.844 42.059 -0.100 0.000 1.236 49 L HN 1.040 nan 8.230 nan 0.000 0.415 50 T N -0.333 113.954 114.554 -0.446 0.000 2.900 50 T HA 0.612 4.962 4.350 0.000 0.000 0.307 50 T C -0.161 173.967 174.700 -0.953 0.000 1.065 50 T CA -0.062 61.786 62.100 -0.420 0.000 1.105 50 T CB 0.606 69.316 68.868 -0.263 0.000 0.979 50 T HN 0.143 nan 8.240 nan 0.000 0.544 51 F N -0.406 119.518 119.950 -0.043 0.000 2.754 51 F HA 0.728 5.255 4.527 0.000 0.000 0.320 51 F C 0.878 176.454 175.800 -0.373 0.000 1.156 51 F CA 0.070 57.983 58.000 -0.145 0.000 0.950 51 F CB 1.475 40.454 39.000 -0.034 0.000 1.388 51 F HN 1.213 nan 8.300 nan 0.000 0.485 52 G N 0.830 109.206 108.800 -0.706 0.000 2.757 52 G HA2 -0.000 3.960 3.960 0.000 0.000 0.638 52 G HA3 -0.000 3.960 3.960 0.000 0.000 0.638 52 G C -3.236 171.128 174.900 -0.894 0.000 1.344 52 G CA -1.147 42.819 45.100 -1.890 0.000 0.855 52 G HN 0.452 nan 8.290 nan 0.000 0.537 53 P HA 0.367 nan 4.420 nan 0.000 0.278 53 P C 0.179 177.340 177.300 -0.231 0.000 1.238 53 P CA -0.308 62.556 63.100 -0.392 0.000 0.794 53 P CB 0.773 32.341 31.700 -0.220 0.000 0.955 54 R N 1.360 121.725 120.500 -0.225 0.000 2.734 54 R HA 0.126 4.466 4.340 0.000 0.000 0.266 54 R C 0.318 176.741 176.300 0.205 0.000 1.044 54 R CA 0.170 56.239 56.100 -0.052 0.000 1.128 54 R CB 0.099 30.327 30.300 -0.120 0.000 1.010 54 R HN 0.491 nan 8.270 nan 0.000 0.461 55 D N 0.559 121.064 120.400 0.175 0.000 2.210 55 D HA 0.219 4.859 4.640 0.000 0.000 0.249 55 D C 0.896 177.272 176.300 0.127 0.000 1.078 55 D CA 0.383 54.463 54.000 0.133 0.000 0.875 55 D CB 1.692 42.536 40.800 0.074 0.000 1.175 55 D HN 0.769 nan 8.370 nan 0.000 0.440 56 G N 1.284 110.109 108.800 0.042 0.000 2.141 56 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 56 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 56 G C -0.457 174.267 174.900 -0.292 0.000 0.982 56 G CA 0.137 45.161 45.100 -0.128 0.000 0.662 56 G HN 0.460 nan 8.290 nan 0.000 0.527 57 Y N -2.538 117.750 120.300 -0.020 0.000 2.705 57 Y HA 0.685 5.236 4.550 0.000 0.000 0.332 57 Y C 0.509 176.394 175.900 -0.026 0.000 1.221 57 Y CA -0.428 57.655 58.100 -0.028 0.000 1.059 57 Y CB 1.266 39.696 38.460 -0.050 0.000 1.298 57 Y HN 0.560 nan 8.280 nan 0.000 0.459 58 A N -0.719 122.202 122.820 0.169 0.000 2.699 58 A HA 0.187 4.507 4.320 0.000 0.000 0.242 58 A C 0.535 178.141 177.584 0.038 0.000 1.142 58 A CA 0.317 52.410 52.037 0.094 0.000 1.008 58 A CB -0.440 18.627 19.000 0.111 0.000 1.232 58 A HN 0.769 nan 8.150 nan 0.000 0.574 59 D N 1.061 121.470 120.400 0.015 0.000 2.123 59 D HA 0.053 4.693 4.640 0.000 0.000 0.196 59 D C 1.283 177.518 176.300 -0.108 0.000 0.992 59 D CA 1.272 55.257 54.000 -0.025 0.000 0.833 59 D CB -0.873 39.903 40.800 -0.039 0.000 0.954 59 D HN 0.399 nan 8.370 nan 0.000 0.455 60 G N -1.663 106.967 108.800 -0.284 0.000 2.594 60 G HA2 0.229 4.189 3.960 0.000 0.000 0.243 60 G HA3 0.229 4.189 3.960 0.000 0.000 0.243 60 G C -0.331 174.260 174.900 -0.516 0.000 1.229 60 G CA -0.187 44.630 45.100 -0.471 0.000 0.843 60 G HN 0.539 nan 8.290 nan 0.000 0.578 61 W N -1.214 120.110 121.300 0.041 0.000 1.796 61 W HA -0.178 4.482 4.660 0.000 0.000 0.266 61 W C 0.876 177.401 176.519 0.010 0.000 1.069 61 W CA 0.008 57.368 57.345 0.024 0.000 0.455 61 W CB -1.757 27.719 29.460 0.027 0.000 2.095 61 W HN 1.319 nan 8.180 nan 0.000 1.161 62 A N -0.850 122.045 122.820 0.126 0.000 2.500 62 A HA 0.295 4.616 4.320 0.000 0.000 0.210 62 A C 0.812 178.410 177.584 0.023 0.000 1.342 62 A CA 0.686 52.769 52.037 0.077 0.000 1.079 62 A CB 0.189 19.238 19.000 0.082 0.000 1.112 62 A HN 0.374 nan 8.150 nan 0.000 0.470 63 Q N -1.827 117.969 119.800 -0.007 0.000 1.752 63 Q HA 0.296 4.636 4.340 0.000 0.000 0.169 63 Q C 1.100 177.077 176.000 -0.039 0.000 0.747 63 Q CA 0.943 56.729 55.803 -0.029 0.000 0.814 63 Q CB 0.321 29.032 28.738 -0.045 0.000 1.218 63 Q HN 0.665 nan 8.270 nan 0.000 0.384 64 A N -0.415 122.378 122.820 -0.044 0.000 2.095 64 A HA 0.304 4.624 4.320 0.000 0.000 0.212 64 A C 1.718 179.235 177.584 -0.111 0.000 1.162 64 A CA 1.058 53.088 52.037 -0.012 0.000 0.753 64 A CB -0.109 18.854 19.000 -0.063 0.000 0.840 64 A HN 0.364 nan 8.150 nan 0.000 0.468 65 G N -1.250 107.504 108.800 -0.076 0.000 2.712 65 G HA2 0.083 4.043 3.960 0.000 0.000 0.212 65 G HA3 0.083 4.043 3.960 0.000 0.000 0.212 65 G C 1.252 176.089 174.900 -0.105 0.000 1.142 65 G CA 1.342 46.370 45.100 -0.119 0.000 0.789 65 G HN 0.382 nan 8.290 nan 0.000 0.535 66 T N 1.193 115.707 114.554 -0.066 0.000 2.894 66 T HA 0.144 4.494 4.350 0.000 0.000 0.258 66 T C 2.751 177.422 174.700 -0.047 0.000 1.043 66 T CA 1.042 63.113 62.100 -0.049 0.000 1.141 66 T CB -0.064 68.788 68.868 -0.027 0.000 0.873 66 T HN 0.297 nan 8.240 nan 0.000 0.449 67 A N 1.507 124.310 122.820 -0.028 0.000 2.067 67 A HA 0.049 4.369 4.320 0.000 0.000 0.217 67 A C 2.299 179.924 177.584 0.068 0.000 1.156 67 A CA 0.715 52.797 52.037 0.075 0.000 0.683 67 A CB -0.361 18.769 19.000 0.217 0.000 0.808 67 A HN 0.130 nan 8.150 nan 0.000 0.455 68 R N -0.035 120.281 120.500 -0.307 0.000 2.075 68 R HA -0.005 4.335 4.340 0.000 0.000 0.232 68 R C 1.930 178.117 176.300 -0.189 0.000 1.126 68 R CA 1.580 57.306 56.100 -0.623 0.000 0.963 68 R CB -0.415 29.366 30.300 -0.864 0.000 0.858 68 R HN 0.441 nan 8.270 nan 0.000 0.435 69 A N -0.100 122.645 122.820 -0.126 0.000 2.169 69 A HA 0.154 4.474 4.320 0.000 0.000 0.210 69 A C 2.173 179.744 177.584 -0.021 0.000 1.168 69 A CA -0.111 51.886 52.037 -0.068 0.000 0.813 69 A CB -0.011 18.944 19.000 -0.075 0.000 0.861 69 A HN 0.224 nan 8.150 nan 0.000 0.481 70 L N -0.677 120.545 121.223 -0.002 0.000 2.093 70 L HA -0.046 4.294 4.340 0.000 0.000 0.208 70 L C 1.399 178.297 176.870 0.047 0.000 1.085 70 L CA 1.050 55.904 54.840 0.023 0.000 0.755 70 L CB -0.181 41.898 42.059 0.033 0.000 0.904 70 L HN 0.344 nan 8.230 nan 0.000 0.435 71 L N -0.573 120.694 121.223 0.072 0.000 2.872 71 L HA 0.126 4.466 4.340 0.000 0.000 0.245 71 L C 1.309 178.234 176.870 0.093 0.000 1.211 71 L CA -0.129 54.770 54.840 0.099 0.000 1.013 71 L CB -0.132 42.026 42.059 0.165 0.000 1.326 71 L HN 0.231 nan 8.230 nan 0.000 0.525 72 N N -0.498 118.237 118.700 0.060 0.000 2.503 72 N HA -0.050 4.690 4.740 0.000 0.000 0.210 72 N C 1.777 177.323 175.510 0.060 0.000 1.077 72 N CA 1.051 54.133 53.050 0.052 0.000 0.855 72 N CB 0.556 39.052 38.487 0.015 0.000 1.323 72 N HN 0.215 nan 8.380 nan 0.000 0.452 73 S N 0.552 116.282 115.700 0.050 0.000 2.489 73 S HA -0.049 4.421 4.470 0.000 0.000 0.228 73 S C 1.978 176.666 174.600 0.147 0.000 0.995 73 S CA 0.628 58.862 58.200 0.057 0.000 0.934 73 S CB -0.273 62.931 63.200 0.007 0.000 0.771 73 S HN 0.456 nan 8.310 nan 0.000 0.522 74 M N -0.073 119.599 119.600 0.121 0.000 2.514 74 M HA 0.334 4.814 4.480 0.000 0.000 0.258 74 M C 1.601 177.965 176.300 0.106 0.000 1.159 74 M CA 0.238 55.614 55.300 0.127 0.000 1.116 74 M CB -0.489 32.161 32.600 0.083 0.000 1.333 74 M HN 0.070 nan 8.290 nan 0.000 0.487 75 V N 2.027 121.998 119.914 0.095 0.000 2.255 75 V HA -0.233 3.887 4.120 0.000 0.000 0.247 75 V C 2.654 178.803 176.094 0.092 0.000 1.051 75 V CA 1.629 63.976 62.300 0.079 0.000 1.018 75 V CB -0.886 30.983 31.823 0.076 0.000 0.641 75 V HN 0.474 nan 8.190 nan 0.000 0.445 76 I N 1.494 122.152 120.570 0.147 0.000 2.335 76 I HA -0.160 4.010 4.170 0.000 0.000 0.251 76 I C 2.570 178.826 176.117 0.230 0.000 1.129 76 I CA 1.947 63.379 61.300 0.219 0.000 1.402 76 I CB -2.053 36.123 38.000 0.295 0.000 1.069 76 I HN 0.419 nan 8.210 nan 0.000 0.424 77 G N 1.119 110.064 108.800 0.241 0.000 2.408 77 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 77 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 77 G C 1.420 176.243 174.900 -0.128 0.000 1.150 77 G CA 0.922 46.033 45.100 0.019 0.000 0.776 77 G HN 0.413 nan 8.290 nan 0.000 0.542 78 V N -0.230 119.666 119.914 -0.031 0.000 3.415 78 V HA 0.338 4.458 4.120 0.000 0.000 0.325 78 V C 1.439 177.506 176.094 -0.046 0.000 1.313 78 V CA 1.274 63.548 62.300 -0.043 0.000 1.228 78 V CB -0.623 31.192 31.823 -0.013 0.000 1.131 78 V HN 0.339 nan 8.190 nan 0.000 0.433 79 T N -2.169 112.348 114.554 -0.063 0.000 2.980 79 T HA 0.327 4.677 4.350 0.000 0.000 0.252 79 T C 0.393 175.035 174.700 -0.097 0.000 0.962 79 T CA 0.530 62.601 62.100 -0.050 0.000 0.932 79 T CB 0.207 69.073 68.868 -0.004 0.000 1.188 79 T HN 0.802 nan 8.240 nan 0.000 0.500 80 E N 0.311 120.387 120.200 -0.207 0.000 2.375 80 E HA 0.599 4.949 4.350 0.000 0.000 0.280 80 E C -0.461 175.723 176.600 -0.694 0.000 0.972 80 E CA -1.440 54.789 56.400 -0.285 0.000 0.782 80 E CB 1.021 30.644 29.700 -0.128 0.000 1.229 80 E HN 0.181 nan 8.360 nan 0.000 0.439 81 G N 0.810 109.291 108.800 -0.532 0.000 2.557 81 G HA2 0.622 4.582 3.960 0.000 0.000 0.292 81 G HA3 0.622 4.582 3.960 0.000 0.000 0.292 81 G C -1.036 173.509 174.900 -0.591 0.000 1.237 81 G CA -0.350 44.401 45.100 -0.582 0.000 0.978 81 G HN 0.291 nan 8.290 nan 0.000 0.498 82 F N -2.636 117.322 119.950 0.013 0.000 2.685 82 F HA 0.482 5.009 4.527 0.000 0.000 0.315 82 F C 0.529 176.339 175.800 0.018 0.000 1.126 82 F CA -0.723 57.286 58.000 0.015 0.000 0.950 82 F CB 1.138 40.147 39.000 0.015 0.000 1.360 82 F HN 0.586 nan 8.300 nan 0.000 0.469 83 T N 0.408 115.113 114.554 0.252 0.000 3.730 83 T HA -0.168 4.183 4.350 0.000 0.000 0.391 83 T C 0.107 174.867 174.700 0.100 0.000 0.763 83 T CA 0.574 62.757 62.100 0.139 0.000 2.052 83 T CB -1.388 67.554 68.868 0.123 0.000 1.751 83 T HN 0.758 nan 8.240 nan 0.000 0.772 84 K N -0.114 120.337 120.400 0.086 0.000 2.374 84 K HA 0.190 4.510 4.320 0.000 0.000 0.202 84 K C 0.614 177.238 176.600 0.040 0.000 1.040 84 K CA -0.281 56.043 56.287 0.060 0.000 1.085 84 K CB 0.988 33.523 32.500 0.058 0.000 0.873 84 K HN 0.323 nan 8.250 nan 0.000 0.539 85 K N 1.739 122.159 120.400 0.034 0.000 2.463 85 K HA 0.383 4.703 4.320 0.000 0.000 0.255 85 K C -1.524 175.076 176.600 -0.001 0.000 0.942 85 K CA -0.458 55.835 56.287 0.010 0.000 0.814 85 K CB 0.999 33.501 32.500 0.003 0.000 1.122 85 K HN 0.002 nan 8.250 nan 0.000 0.425 86 L N 4.934 126.144 121.223 -0.021 0.000 2.673 86 L HA 0.184 4.524 4.340 0.000 0.000 0.255 86 L C -0.302 176.529 176.870 -0.065 0.000 1.015 86 L CA -0.445 54.373 54.840 -0.037 0.000 0.930 86 L CB 1.891 43.957 42.059 0.012 0.000 1.185 86 L HN 0.671 nan 8.230 nan 0.000 0.457 87 Q N 3.028 122.748 119.800 -0.134 0.000 2.247 87 Q HA 0.790 5.130 4.340 0.000 0.000 0.184 87 Q C -0.530 175.382 176.000 -0.146 0.000 1.067 87 Q CA -0.593 55.127 55.803 -0.137 0.000 1.115 87 Q CB 1.554 30.188 28.738 -0.173 0.000 1.147 87 Q HN 0.544 nan 8.270 nan 0.000 0.599 88 L N -4.492 116.643 121.223 -0.147 0.000 2.940 88 L HA 0.632 4.972 4.340 0.000 0.000 0.270 88 L C -1.418 175.329 176.870 -0.204 0.000 1.030 88 L CA -1.264 53.489 54.840 -0.145 0.000 0.928 88 L CB 1.367 43.383 42.059 -0.073 0.000 1.506 88 L HN 0.273 nan 8.230 nan 0.000 0.405 89 V N 0.969 120.691 119.914 -0.320 0.000 2.350 89 V HA 0.922 5.043 4.120 0.000 0.000 0.285 89 V C 0.457 176.060 176.094 -0.818 0.000 1.014 89 V CA 0.460 62.496 62.300 -0.440 0.000 0.831 89 V CB 0.394 31.979 31.823 -0.395 0.000 1.000 89 V HN 1.232 nan 8.190 nan 0.000 0.433 90 G N 2.992 111.503 108.800 -0.481 0.000 2.435 90 G HA2 0.209 4.169 3.960 0.000 0.000 0.603 90 G HA3 0.209 4.169 3.960 0.000 0.000 0.603 90 G C -0.312 174.529 174.900 -0.099 0.000 1.496 90 G CA -0.168 44.705 45.100 -0.378 0.000 0.896 90 G HN 1.319 nan 8.290 nan 0.000 0.657 91 V N -0.386 119.514 119.914 -0.024 0.000 3.578 91 V HA 0.565 4.685 4.120 0.000 0.000 0.290 91 V C 1.830 177.964 176.094 0.067 0.000 1.376 91 V CA 1.791 64.107 62.300 0.026 0.000 1.083 91 V CB 0.602 32.429 31.823 0.007 0.000 0.911 91 V HN 1.730 nan 8.190 nan 0.000 0.433 92 G N -0.947 107.914 108.800 0.103 0.000 2.985 92 G HA2 0.040 4.000 3.960 0.000 0.000 0.209 92 G HA3 0.040 4.000 3.960 0.000 0.000 0.209 92 G C 1.012 176.069 174.900 0.262 0.000 1.165 92 G CA 0.368 45.559 45.100 0.151 0.000 0.776 92 G HN 0.626 nan 8.290 nan 0.000 0.541 93 Y N -0.170 120.107 120.300 -0.038 0.000 2.467 93 Y HA 0.257 4.807 4.550 0.000 0.000 0.250 93 Y C 1.389 177.273 175.900 -0.028 0.000 1.155 93 Y CA -0.874 57.191 58.100 -0.058 0.000 1.249 93 Y CB 0.404 38.813 38.460 -0.085 0.000 1.146 93 Y HN 0.034 nan 8.280 nan 0.000 0.524 94 R N 0.543 121.135 120.500 0.153 0.000 3.840 94 R HA -0.172 4.168 4.340 0.000 0.000 0.475 94 R C -0.246 176.130 176.300 0.127 0.000 0.241 94 R CA 0.644 56.809 56.100 0.108 0.000 1.492 94 R CB -1.536 28.818 30.300 0.089 0.000 1.021 94 R HN 0.373 nan 8.270 nan 0.000 0.556 95 A N -0.920 121.984 122.820 0.141 0.000 2.337 95 A HA 0.427 4.747 4.320 0.000 0.000 0.658 95 A C -0.142 177.493 177.584 0.084 0.000 0.143 95 A CA 0.468 52.613 52.037 0.180 0.000 0.138 95 A CB -1.295 17.864 19.000 0.265 0.000 3.803 95 A HN 1.706 nan 8.150 nan 0.000 0.534 96 A N 1.555 124.397 122.820 0.036 0.000 2.674 96 A HA 0.718 5.038 4.320 0.000 0.000 0.274 96 A C 0.604 178.180 177.584 -0.012 0.000 1.065 96 A CA 0.752 52.798 52.037 0.014 0.000 0.978 96 A CB -0.272 18.736 19.000 0.013 0.000 1.242 96 A HN 2.482 nan 8.150 nan 0.000 0.583 97 V N -0.256 119.633 119.914 -0.042 0.000 3.547 97 V HA -0.188 3.932 4.120 0.000 0.000 0.507 97 V C -0.343 175.706 176.094 -0.074 0.000 0.682 97 V CA 1.571 63.825 62.300 -0.076 0.000 2.059 97 V CB -0.730 31.063 31.823 -0.049 0.000 2.485 97 V HN 1.247 nan 8.190 nan 0.000 0.509 98 K N 2.409 122.752 120.400 -0.095 0.000 3.218 98 K HA 0.626 4.946 4.320 0.000 0.000 0.187 98 K C 0.211 176.770 176.600 -0.068 0.000 1.186 98 K CA 0.054 56.300 56.287 -0.069 0.000 0.827 98 K CB 1.320 33.783 32.500 -0.061 0.000 1.083 98 K HN 2.446 nan 8.250 nan 0.000 0.583 99 G N 2.157 110.922 108.800 -0.058 0.000 2.542 99 G HA2 -0.363 3.597 3.960 0.000 0.000 0.235 99 G HA3 -0.363 3.597 3.960 0.000 0.000 0.235 99 G C 0.179 175.040 174.900 -0.064 0.000 1.286 99 G CA 0.190 45.260 45.100 -0.050 0.000 0.904 99 G HN 0.463 nan 8.290 nan 0.000 0.577 100 N N -0.140 118.527 118.700 -0.055 0.000 2.106 100 N HA 0.045 4.785 4.740 0.000 0.000 0.188 100 N C 1.596 177.050 175.510 -0.094 0.000 1.029 100 N CA 1.526 54.542 53.050 -0.058 0.000 0.848 100 N CB -0.197 38.268 38.487 -0.037 0.000 1.007 100 N HN 0.994 nan 8.380 nan 0.000 0.423 101 V N 0.562 120.417 119.914 -0.098 0.000 3.032 101 V HA 0.213 4.333 4.120 0.000 0.000 0.307 101 V C 0.137 176.090 176.094 -0.235 0.000 1.097 101 V CA 0.003 62.216 62.300 -0.145 0.000 1.191 101 V CB 0.309 32.076 31.823 -0.093 0.000 0.964 101 V HN 0.058 nan 8.190 nan 0.000 0.494 102 I N 0.970 121.282 120.570 -0.429 0.000 3.195 102 I HA 0.416 4.586 4.170 0.000 0.000 0.313 102 I C -0.751 175.113 176.117 -0.421 0.000 1.237 102 I CA -0.929 60.011 61.300 -0.601 0.000 0.963 102 I CB 2.351 39.749 38.000 -1.003 0.000 1.278 102 I HN 0.616 nan 8.210 nan 0.000 0.460 103 N N 4.598 123.255 118.700 -0.073 0.000 2.420 103 N HA 0.459 5.199 4.740 0.000 0.000 0.249 103 N C -1.340 174.321 175.510 0.251 0.000 1.033 103 N CA -0.198 52.909 53.050 0.095 0.000 0.944 103 N CB 1.891 40.414 38.487 0.060 0.000 1.113 103 N HN 0.323 nan 8.380 nan 0.000 0.502 104 L N 1.029 122.337 121.223 0.142 0.000 2.505 104 L HA 0.489 4.829 4.340 0.000 0.000 0.259 104 L C -1.313 175.465 176.870 -0.153 0.000 0.952 104 L CA -0.252 54.581 54.840 -0.011 0.000 0.840 104 L CB 2.078 44.071 42.059 -0.109 0.000 1.358 104 L HN 0.372 nan 8.230 nan 0.000 0.409 105 S N 3.989 119.502 115.700 -0.311 0.000 2.550 105 S HA 0.612 5.082 4.470 0.000 0.000 0.270 105 S C -0.277 173.810 174.600 -0.857 0.000 1.145 105 S CA -0.410 57.528 58.200 -0.436 0.000 0.852 105 S CB 2.114 65.170 63.200 -0.240 0.000 1.119 105 S HN 0.577 nan 8.310 nan 0.000 0.465 106 L N 1.539 122.115 121.223 -1.078 0.000 3.014 106 L HA 0.541 4.881 4.340 0.000 0.000 0.263 106 L C 1.298 177.726 176.870 -0.736 0.000 1.207 106 L CA 0.148 54.052 54.840 -1.560 0.000 1.017 106 L CB 0.429 41.675 42.059 -1.355 0.000 1.360 106 L HN 1.071 nan 8.230 nan 0.000 0.560 107 G N -0.988 107.609 108.800 -0.338 0.000 2.148 107 G HA2 -0.237 3.723 3.960 0.000 0.000 0.203 107 G HA3 -0.237 3.723 3.960 0.000 0.000 0.203 107 G C 0.214 175.235 174.900 0.203 0.000 0.993 107 G CA -0.640 44.465 45.100 0.010 0.000 0.661 107 G HN 0.195 nan 8.290 nan 0.000 0.518 108 F N 1.452 121.344 119.950 -0.097 0.000 2.429 108 F HA 0.364 4.891 4.527 0.000 0.000 0.348 108 F C 1.246 177.075 175.800 0.048 0.000 1.109 108 F CA -0.398 57.597 58.000 -0.008 0.000 1.232 108 F CB 1.326 40.222 39.000 -0.174 0.000 1.157 108 F HN 0.057 nan 8.300 nan 0.000 0.564 109 S N 2.370 118.247 115.700 0.296 0.000 3.811 109 S HA 0.137 4.607 4.470 0.000 0.000 0.205 109 S C -1.021 173.762 174.600 0.305 0.000 1.445 109 S CA -0.230 58.091 58.200 0.200 0.000 1.097 109 S CB -1.167 62.089 63.200 0.094 0.000 1.350 109 S HN 0.733 nan 8.310 nan 0.000 0.471 110 H N -2.373 116.736 119.070 0.065 0.000 2.949 110 H HA 0.239 4.795 4.556 0.000 0.000 0.284 110 H C -3.718 171.675 175.328 0.107 0.000 1.178 110 H CA -1.509 54.571 56.048 0.054 0.000 1.688 110 H CB -0.510 29.264 29.762 0.019 0.000 2.133 110 H HN 0.010 nan 8.280 nan 0.000 0.480 111 P HA 0.047 nan 4.420 nan 0.000 0.271 111 P C 0.247 177.408 177.300 -0.233 0.000 1.244 111 P CA -0.160 62.840 63.100 -0.166 0.000 0.793 111 P CB 1.358 33.020 31.700 -0.064 0.000 0.984 112 V N -2.018 117.793 119.914 -0.172 0.000 3.188 112 V HA 0.087 4.207 4.120 0.000 0.000 0.258 112 V C -0.260 175.777 176.094 -0.094 0.000 1.702 112 V CA 0.413 62.640 62.300 -0.122 0.000 1.020 112 V CB -0.378 31.385 31.823 -0.101 0.000 0.884 112 V HN 0.594 nan 8.190 nan 0.000 0.399 113 D N 2.006 122.367 120.400 -0.065 0.000 3.565 113 D HA -0.184 4.456 4.640 0.000 0.000 0.257 113 D C -0.263 176.109 176.300 0.120 0.000 1.938 113 D CA 1.887 55.920 54.000 0.055 0.000 1.130 113 D CB -0.934 39.866 40.800 0.001 0.000 0.859 113 D HN 0.929 nan 8.370 nan 0.000 1.039 114 H N -1.251 117.741 119.070 -0.129 0.000 3.179 114 H HA 0.356 4.912 4.556 0.000 0.000 0.301 114 H C -1.334 173.948 175.328 -0.077 0.000 1.382 114 H CA -0.490 55.470 56.048 -0.147 0.000 1.605 114 H CB -0.321 29.358 29.762 -0.138 0.000 2.343 114 H HN 0.483 nan 8.280 nan 0.000 0.372 115 Q N 3.059 122.856 119.800 -0.005 0.000 2.243 115 Q HA 0.572 4.912 4.340 0.000 0.000 0.252 115 Q C -0.949 175.049 176.000 -0.002 0.000 0.909 115 Q CA -0.894 54.887 55.803 -0.037 0.000 0.922 115 Q CB 1.240 29.963 28.738 -0.025 0.000 1.215 115 Q HN 0.651 nan 8.270 nan 0.000 0.427 116 L N 7.148 128.357 121.223 -0.024 0.000 2.388 116 L HA 0.376 4.716 4.340 0.000 0.000 0.267 116 L C -2.054 174.810 176.870 -0.010 0.000 0.995 116 L CA -1.420 53.422 54.840 0.003 0.000 0.864 116 L CB 2.164 44.225 42.059 0.003 0.000 1.216 116 L HN 0.650 nan 8.230 nan 0.000 0.430 117 P HA 0.252 nan 4.420 nan 0.000 0.277 117 P C 0.373 177.675 177.300 0.002 0.000 1.260 117 P CA 0.297 63.394 63.100 -0.004 0.000 0.878 117 P CB 1.626 33.325 31.700 -0.003 0.000 1.319 118 A N -1.280 121.547 122.820 0.011 0.000 2.487 118 A HA 0.379 4.699 4.320 0.000 0.000 0.192 118 A C 1.763 179.361 177.584 0.022 0.000 1.709 118 A CA 0.623 52.668 52.037 0.013 0.000 1.105 118 A CB -1.205 17.802 19.000 0.013 0.000 1.081 118 A HN 0.126 nan 8.150 nan 0.000 0.445 119 G N 0.029 108.848 108.800 0.032 0.000 2.421 119 G HA2 0.334 4.294 3.960 0.000 0.000 0.217 119 G HA3 0.334 4.294 3.960 0.000 0.000 0.217 119 G C 0.461 175.388 174.900 0.044 0.000 1.143 119 G CA 1.650 46.777 45.100 0.044 0.000 0.784 119 G HN 0.934 nan 8.290 nan 0.000 0.541 120 I N -0.315 120.276 120.570 0.036 0.000 2.775 120 I HA 0.399 4.569 4.170 0.000 0.000 0.295 120 I C -0.484 175.643 176.117 0.017 0.000 1.287 120 I CA -0.765 60.548 61.300 0.022 0.000 1.029 120 I CB 1.729 39.739 38.000 0.017 0.000 1.282 120 I HN -0.101 nan 8.210 nan 0.000 0.426 121 T N 5.968 120.526 114.554 0.006 0.000 2.926 121 T HA 0.543 4.893 4.350 0.000 0.000 0.307 121 T C 0.397 175.094 174.700 -0.006 0.000 1.059 121 T CA 0.307 62.406 62.100 -0.002 0.000 1.122 121 T CB 0.474 69.338 68.868 -0.007 0.000 0.972 121 T HN 0.964 nan 8.240 nan 0.000 0.545 122 A N 3.389 126.199 122.820 -0.018 0.000 2.581 122 A HA 0.225 4.546 4.320 0.000 0.000 0.257 122 A C 0.573 178.146 177.584 -0.019 0.000 1.022 122 A CA 0.270 52.289 52.037 -0.029 0.000 0.812 122 A CB -0.666 18.299 19.000 -0.059 0.000 0.918 122 A HN 0.864 nan 8.150 nan 0.000 0.516 123 E N 0.718 120.914 120.200 -0.006 0.000 2.372 123 E HA 0.659 5.009 4.350 0.000 0.000 0.279 123 E C -0.795 175.814 176.600 0.015 0.000 0.946 123 E CA -0.641 55.759 56.400 0.000 0.000 0.769 123 E CB 1.224 30.926 29.700 0.004 0.000 1.230 123 E HN 1.302 nan 8.360 nan 0.000 0.442 124 C N -0.225 119.084 119.300 0.015 0.000 3.312 124 C HA 0.625 5.085 4.460 0.000 0.000 0.332 124 C C -2.051 172.950 174.990 0.018 0.000 1.340 124 C CA -0.886 58.148 59.018 0.028 0.000 1.265 124 C CB 1.160 28.929 27.740 0.049 0.000 1.563 124 C HN 0.819 nan 8.230 nan 0.000 0.471 125 P HA 0.184 nan 4.420 nan 0.000 0.220 125 P C 0.404 177.712 177.300 0.013 0.000 1.154 125 P CA 1.438 64.545 63.100 0.012 0.000 0.837 125 P CB 0.296 32.002 31.700 0.009 0.000 0.815 126 T N -4.112 110.453 114.554 0.019 0.000 2.762 126 T HA 0.294 4.644 4.350 0.000 0.000 0.301 126 T C 0.234 174.951 174.700 0.029 0.000 1.299 126 T CA -0.675 61.436 62.100 0.017 0.000 1.005 126 T CB 1.403 70.276 68.868 0.007 0.000 1.377 126 T HN -0.154 nan 8.240 nan 0.000 0.504 127 Q N 0.345 120.161 119.800 0.026 0.000 2.320 127 Q HA 0.151 4.491 4.340 0.000 0.000 0.201 127 Q C 1.152 177.160 176.000 0.014 0.000 0.910 127 Q CA 0.734 56.559 55.803 0.036 0.000 0.946 127 Q CB 0.120 28.879 28.738 0.035 0.000 1.062 127 Q HN 0.911 nan 8.270 nan 0.000 0.503 128 T N -3.672 110.882 114.554 -0.001 0.000 3.003 128 T HA 0.207 4.557 4.350 0.000 0.000 0.261 128 T C 0.318 175.002 174.700 -0.027 0.000 1.003 128 T CA -0.197 61.888 62.100 -0.025 0.000 0.917 128 T CB 0.811 69.663 68.868 -0.026 0.000 1.084 128 T HN -0.090 nan 8.240 nan 0.000 0.522 129 E N 0.224 120.419 120.200 -0.007 0.000 2.401 129 E HA 0.515 4.865 4.350 0.000 0.000 0.283 129 E C -2.006 174.602 176.600 0.013 0.000 1.053 129 E CA -0.570 55.825 56.400 -0.008 0.000 0.842 129 E CB 2.151 31.845 29.700 -0.010 0.000 1.222 129 E HN 0.380 nan 8.360 nan 0.000 0.429 130 I N 1.964 122.544 120.570 0.017 0.000 2.607 130 I HA 0.376 4.546 4.170 0.000 0.000 0.290 130 I C -0.514 175.623 176.117 0.032 0.000 1.129 130 I CA -0.994 60.328 61.300 0.037 0.000 1.042 130 I CB 2.218 40.255 38.000 0.061 0.000 1.242 130 I HN 0.109 nan 8.210 nan 0.000 0.421 131 V N 6.637 126.571 119.914 0.034 0.000 2.513 131 V HA 0.552 4.672 4.120 0.000 0.000 0.299 131 V C 0.132 176.249 176.094 0.039 0.000 1.035 131 V CA -0.343 61.977 62.300 0.033 0.000 0.889 131 V CB 2.115 33.952 31.823 0.023 0.000 0.988 131 V HN 0.519 nan 8.190 nan 0.000 0.440 132 L N 3.757 125.007 121.223 0.047 0.000 2.242 132 L HA 0.794 5.134 4.340 0.000 0.000 0.261 132 L C -0.495 176.396 176.870 0.035 0.000 1.052 132 L CA -1.049 53.819 54.840 0.047 0.000 0.972 132 L CB 2.111 44.209 42.059 0.067 0.000 1.562 132 L HN 0.687 nan 8.230 nan 0.000 0.509 133 K N -0.902 119.515 120.400 0.029 0.000 2.579 133 K HA 0.833 5.153 4.320 0.000 0.000 0.284 133 K C -1.142 175.464 176.600 0.010 0.000 0.990 133 K CA -0.945 55.338 56.287 -0.006 0.000 0.880 133 K CB 2.385 34.851 32.500 -0.056 0.000 1.488 133 K HN 0.723 nan 8.250 nan 0.000 0.425 134 G N -0.947 107.830 108.800 -0.038 0.000 2.338 134 G HA2 0.461 4.421 3.960 0.000 0.000 0.295 134 G HA3 0.461 4.421 3.960 0.000 0.000 0.295 134 G C -0.982 173.894 174.900 -0.040 0.000 1.461 134 G CA -0.329 44.782 45.100 0.019 0.000 0.817 134 G HN 0.653 nan 8.290 nan 0.000 0.556 135 A N -0.551 122.304 122.820 0.059 0.000 2.348 135 A HA 0.612 4.932 4.320 0.000 0.000 0.224 135 A C 0.409 178.225 177.584 0.386 0.000 1.227 135 A CA 0.775 52.866 52.037 0.090 0.000 0.885 135 A CB 0.128 19.152 19.000 0.039 0.000 0.933 135 A HN 0.551 nan 8.150 nan 0.000 0.506 136 D N -1.975 118.668 120.400 0.405 0.000 2.648 136 D HA 0.147 4.787 4.640 0.000 0.000 0.244 136 D C -0.360 176.046 176.300 0.177 0.000 1.244 136 D CA -0.390 53.767 54.000 0.261 0.000 0.772 136 D CB 1.420 42.295 40.800 0.126 0.000 1.379 136 D HN 0.029 nan 8.370 nan 0.000 0.428 137 K N 0.740 121.147 120.400 0.012 0.000 2.404 137 K HA 0.041 4.361 4.320 0.000 0.000 0.194 137 K C 1.560 178.167 176.600 0.013 0.000 1.023 137 K CA 0.402 56.682 56.287 -0.011 0.000 1.094 137 K CB 0.404 32.837 32.500 -0.110 0.000 0.841 137 K HN 0.310 nan 8.250 nan 0.000 0.523 138 Q N 0.408 120.222 119.800 0.022 0.000 2.020 138 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 138 Q C 1.825 177.849 176.000 0.040 0.000 0.982 138 Q CA 2.075 57.893 55.803 0.025 0.000 0.838 138 Q CB 0.110 28.862 28.738 0.024 0.000 0.899 138 Q HN 0.325 nan 8.270 nan 0.000 0.423 139 V N -0.946 119.001 119.914 0.056 0.000 3.217 139 V HA 0.054 4.174 4.120 0.000 0.000 0.264 139 V C 1.228 177.362 176.094 0.066 0.000 1.135 139 V CA 0.766 63.101 62.300 0.058 0.000 1.142 139 V CB -0.513 31.346 31.823 0.060 0.000 0.754 139 V HN 0.389 nan 8.190 nan 0.000 0.484 140 I N -1.580 119.035 120.570 0.076 0.000 2.954 140 I HA 0.878 5.048 4.170 0.000 0.000 0.312 140 I C 0.643 176.799 176.117 0.066 0.000 1.391 140 I CA 0.129 61.477 61.300 0.081 0.000 0.906 140 I CB 0.452 38.513 38.000 0.102 0.000 2.079 140 I HN 0.046 nan 8.210 nan 0.000 0.618 141 G N 1.894 110.725 108.800 0.052 0.000 2.937 141 G HA2 0.071 4.031 3.960 0.000 0.000 0.162 141 G HA3 0.071 4.031 3.960 0.000 0.000 0.162 141 G C 0.766 175.689 174.900 0.037 0.000 1.352 141 G CA 0.065 45.187 45.100 0.036 0.000 0.843 141 G HN 0.385 nan 8.290 nan 0.000 0.965 142 Q N 0.118 119.945 119.800 0.046 0.000 2.217 142 Q HA 0.291 4.632 4.340 0.000 0.000 0.217 142 Q C 1.761 177.800 176.000 0.063 0.000 0.844 142 Q CA 0.613 56.444 55.803 0.046 0.000 0.957 142 Q CB 1.422 30.184 28.738 0.041 0.000 1.127 142 Q HN 0.515 nan 8.270 nan 0.000 0.503 143 V N -5.573 114.386 119.914 0.075 0.000 3.294 143 V HA 0.549 4.670 4.120 0.000 0.000 0.255 143 V C 0.145 176.305 176.094 0.110 0.000 1.528 143 V CA 0.115 62.473 62.300 0.098 0.000 1.086 143 V CB 0.810 32.688 31.823 0.091 0.000 0.906 143 V HN -0.021 nan 8.190 nan 0.000 0.433 144 A N 0.230 123.105 122.820 0.091 0.000 2.318 144 A HA 0.893 5.213 4.320 0.000 0.000 0.317 144 A C 0.793 178.429 177.584 0.087 0.000 1.159 144 A CA 0.168 52.261 52.037 0.093 0.000 0.799 144 A CB 1.058 20.110 19.000 0.088 0.000 1.194 144 A HN 2.090 nan 8.150 nan 0.000 0.479 145 A N 2.521 125.398 122.820 0.096 0.000 3.095 145 A HA -0.111 4.209 4.320 0.000 0.000 0.248 145 A C 0.017 177.672 177.584 0.118 0.000 1.369 145 A CA 1.375 53.497 52.037 0.142 0.000 0.843 145 A CB -2.062 17.037 19.000 0.164 0.000 1.064 145 A HN 0.778 nan 8.150 nan 0.000 0.636 146 D N -1.069 119.373 120.400 0.069 0.000 2.539 146 D HA 0.336 4.976 4.640 0.000 0.000 0.232 146 D C 1.500 177.744 176.300 -0.092 0.000 1.256 146 D CA 0.182 54.199 54.000 0.028 0.000 0.810 146 D CB 0.150 40.997 40.800 0.078 0.000 1.090 146 D HN 0.501 nan 8.370 nan 0.000 0.519 147 L N 0.755 121.887 121.223 -0.152 0.000 2.131 147 L HA 0.004 4.344 4.340 0.000 0.000 0.206 147 L C 2.454 178.798 176.870 -0.877 0.000 1.087 147 L CA 0.687 55.261 54.840 -0.443 0.000 0.767 147 L CB -0.561 41.422 42.059 -0.128 0.000 0.917 147 L HN 0.104 nan 8.230 nan 0.000 0.441 148 R N 1.750 122.034 120.500 -0.360 0.000 2.185 148 R HA -0.171 4.169 4.340 0.000 0.000 0.247 148 R C 1.962 178.074 176.300 -0.312 0.000 1.159 148 R CA 1.461 57.433 56.100 -0.214 0.000 0.988 148 R CB -0.886 29.448 30.300 0.057 0.000 0.871 148 R HN 0.285 nan 8.270 nan 0.000 0.458 149 A N 0.560 123.107 122.820 -0.456 0.000 2.248 149 A HA -0.062 4.258 4.320 0.000 0.000 0.210 149 A C 0.757 178.303 177.584 -0.063 0.000 1.174 149 A CA 0.500 52.401 52.037 -0.227 0.000 0.750 149 A CB -0.435 18.516 19.000 -0.082 0.000 0.780 149 A HN 0.444 nan 8.150 nan 0.000 0.478 150 Y N -1.504 118.797 120.300 0.002 0.000 2.497 150 Y HA 0.430 4.980 4.550 0.000 0.000 0.265 150 Y C 0.836 176.683 175.900 -0.089 0.000 1.111 150 Y CA 0.109 58.185 58.100 -0.040 0.000 1.288 150 Y CB 0.291 38.677 38.460 -0.123 0.000 1.082 150 Y HN 0.341 nan 8.280 nan 0.000 0.536 151 R N 0.020 120.536 120.500 0.026 0.000 3.963 151 R HA 0.151 4.491 4.340 0.000 0.000 0.314 151 R C -1.260 175.049 176.300 0.015 0.000 0.853 151 R CA -0.257 55.853 56.100 0.016 0.000 1.136 151 R CB 0.092 30.335 30.300 -0.094 0.000 1.382 151 R HN 0.061 nan 8.270 nan 0.000 0.465 152 R N 4.434 124.936 120.500 0.004 0.000 2.594 152 R HA 0.398 4.738 4.340 0.000 0.000 0.272 152 R C -1.981 174.316 176.300 -0.005 0.000 1.074 152 R CA -1.476 54.616 56.100 -0.013 0.000 1.105 152 R CB 0.598 30.890 30.300 -0.012 0.000 1.008 152 R HN 0.341 nan 8.270 nan 0.000 0.472 153 P HA 0.102 nan 4.420 nan 0.000 0.272 153 P C -1.011 176.279 177.300 -0.017 0.000 1.240 153 P CA 0.103 63.189 63.100 -0.024 0.000 0.791 153 P CB 0.805 32.478 31.700 -0.044 0.000 0.978 154 E N 0.525 120.717 120.200 -0.014 0.000 2.447 154 E HA 0.270 4.620 4.350 0.000 0.000 0.279 154 E C -2.433 174.192 176.600 0.041 0.000 1.053 154 E CA -1.341 55.051 56.400 -0.013 0.000 0.840 154 E CB 1.730 31.369 29.700 -0.103 0.000 1.409 154 E HN 0.181 nan 8.360 nan 0.000 0.461 155 P HA 0.190 nan 4.420 nan 0.000 0.282 155 P C 0.965 178.382 177.300 0.195 0.000 1.327 155 P CA 0.280 63.453 63.100 0.122 0.000 0.949 155 P CB 0.387 32.156 31.700 0.115 0.000 1.445 156 Y N 1.811 122.118 120.300 0.011 0.000 2.181 156 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 156 Y C 2.219 178.128 175.900 0.015 0.000 1.146 156 Y CA 0.915 59.024 58.100 0.015 0.000 1.164 156 Y CB -0.056 38.417 38.460 0.022 0.000 0.982 156 Y HN -0.053 nan 8.280 nan 0.000 0.515 157 K N -1.763 118.748 120.400 0.186 0.000 2.399 157 K HA 0.269 4.589 4.320 0.000 0.000 0.196 157 K C 1.072 177.709 176.600 0.062 0.000 1.103 157 K CA 0.694 57.045 56.287 0.107 0.000 0.986 157 K CB 1.235 33.793 32.500 0.096 0.000 0.952 157 K HN 0.285 nan 8.250 nan 0.000 0.541 158 G N 2.932 111.766 108.800 0.056 0.000 2.140 158 G HA2 -0.255 3.705 3.960 0.000 0.000 0.211 158 G HA3 -0.255 3.705 3.960 0.000 0.000 0.211 158 G C -0.352 174.533 174.900 -0.025 0.000 1.013 158 G CA 0.492 45.602 45.100 0.017 0.000 0.705 158 G HN 0.372 nan 8.290 nan 0.000 0.508 159 K N -1.581 118.803 120.400 -0.026 0.000 2.579 159 K HA 0.814 5.134 4.320 0.000 0.000 0.284 159 K C -0.133 176.438 176.600 -0.049 0.000 0.990 159 K CA -0.662 55.572 56.287 -0.089 0.000 0.880 159 K CB 1.860 34.294 32.500 -0.111 0.000 1.488 159 K HN 1.786 nan 8.250 nan 0.000 0.425 160 G N 0.149 108.882 108.800 -0.113 0.000 2.326 160 G HA2 0.145 4.105 3.960 0.000 0.000 0.478 160 G HA3 0.145 4.105 3.960 0.000 0.000 0.478 160 G C -1.212 173.675 174.900 -0.022 0.000 1.551 160 G CA -0.883 44.252 45.100 0.058 0.000 0.946 160 G HN 0.411 nan 8.290 nan 0.000 0.671 161 V N 2.085 122.074 119.914 0.125 0.000 2.617 161 V HA 0.273 4.393 4.120 0.000 0.000 0.304 161 V C 1.138 177.169 176.094 -0.106 0.000 1.040 161 V CA 0.453 62.752 62.300 -0.003 0.000 1.149 161 V CB 0.121 31.955 31.823 0.019 0.000 0.914 161 V HN 0.816 nan 8.190 nan 0.000 0.487 162 R N 3.993 124.389 120.500 -0.173 0.000 2.787 162 R HA 0.466 4.806 4.340 0.000 0.000 0.271 162 R C 0.730 176.849 176.300 -0.301 0.000 0.993 162 R CA -0.750 55.202 56.100 -0.247 0.000 0.993 162 R CB 0.611 30.645 30.300 -0.443 0.000 1.155 162 R HN 0.619 nan 8.270 nan 0.000 0.486 163 Y N -0.578 119.648 120.300 -0.124 0.000 2.128 163 Y HA 0.027 4.577 4.550 0.000 0.000 0.284 163 Y C 1.295 177.160 175.900 -0.058 0.000 1.154 163 Y CA 1.329 59.369 58.100 -0.099 0.000 1.149 163 Y CB -0.211 38.200 38.460 -0.082 0.000 0.976 163 Y HN 0.654 nan 8.280 nan 0.000 0.505 164 A N -1.218 120.891 122.820 -1.185 0.000 2.552 164 A HA 0.189 4.509 4.320 0.000 0.000 0.177 164 A C -0.497 176.698 177.584 -0.649 0.000 1.677 164 A CA 0.115 51.782 52.037 -0.616 0.000 1.096 164 A CB -0.395 18.499 19.000 -0.177 0.000 1.174 164 A HN 0.549 nan 8.150 nan 0.000 0.435 165 D N -1.006 118.763 120.400 -1.052 0.000 2.653 165 D HA 0.187 4.827 4.640 0.000 0.000 0.258 165 D C -1.183 174.935 176.300 -0.303 0.000 1.252 165 D CA -0.513 53.236 54.000 -0.418 0.000 0.777 165 D CB 0.376 41.099 40.800 -0.129 0.000 1.339 165 D HN -0.038 nan 8.370 nan 0.000 0.422 166 E N -0.171 119.957 120.200 -0.120 0.000 2.390 166 E HA 0.366 4.716 4.350 0.000 0.000 0.261 166 E C -0.730 175.892 176.600 0.036 0.000 1.076 166 E CA -0.323 56.044 56.400 -0.056 0.000 0.905 166 E CB 1.756 31.424 29.700 -0.053 0.000 0.984 166 E HN 0.236 nan 8.360 nan 0.000 0.427 167 V N 2.687 122.627 119.914 0.043 0.000 2.540 167 V HA 0.237 4.357 4.120 0.000 0.000 0.302 167 V C 0.043 176.158 176.094 0.034 0.000 1.035 167 V CA -0.607 61.733 62.300 0.066 0.000 0.873 167 V CB 1.763 33.633 31.823 0.078 0.000 0.992 167 V HN 0.526 nan 8.190 nan 0.000 0.428 168 V N 1.963 121.900 119.914 0.038 0.000 2.637 168 V HA 0.469 4.589 4.120 0.000 0.000 0.296 168 V C 0.051 176.178 176.094 0.054 0.000 1.118 168 V CA -0.679 61.648 62.300 0.045 0.000 1.230 168 V CB 0.138 31.985 31.823 0.039 0.000 1.360 168 V HN 0.756 nan 8.190 nan 0.000 0.620 169 R N 1.077 121.607 120.500 0.049 0.000 2.288 169 R HA 0.468 4.808 4.340 0.000 0.000 0.330 169 R C -0.258 176.135 176.300 0.154 0.000 1.069 169 R CA 0.054 56.194 56.100 0.067 0.000 0.941 169 R CB 1.021 31.341 30.300 0.034 0.000 0.998 169 R HN 0.533 nan 8.270 nan 0.000 0.452 170 T N 4.323 118.974 114.554 0.161 0.000 2.753 170 T HA 0.250 4.600 4.350 0.000 0.000 0.297 170 T C 0.698 175.505 174.700 0.177 0.000 0.981 170 T CA -0.558 61.665 62.100 0.204 0.000 0.956 170 T CB 0.893 69.815 68.868 0.090 0.000 0.936 170 T HN 0.338 nan 8.240 nan 0.000 0.463 171 K N 1.955 122.524 120.400 0.283 0.000 2.625 171 K HA 0.090 4.410 4.320 0.000 0.000 0.190 171 K C 0.787 177.462 176.600 0.125 0.000 1.174 171 K CA -0.155 56.256 56.287 0.206 0.000 1.103 171 K CB 1.017 33.667 32.500 0.249 0.000 0.900 171 K HN 0.833 nan 8.250 nan 0.000 0.540 172 E N 0.685 120.794 120.200 -0.151 0.000 2.683 172 E HA 0.271 4.621 4.350 0.000 0.000 0.266 172 E C -0.100 176.402 176.600 -0.163 0.000 1.434 172 E CA -0.344 55.816 56.400 -0.400 0.000 1.137 172 E CB 0.453 29.838 29.700 -0.525 0.000 0.992 172 E HN 0.036 nan 8.360 nan 0.000 0.607 173 A N 0.044 122.763 122.820 -0.168 0.000 2.306 173 A HA 0.212 4.532 4.320 0.000 0.000 0.314 173 A C 0.627 178.150 177.584 -0.101 0.000 1.164 173 A CA -0.601 51.380 52.037 -0.094 0.000 0.822 173 A CB 1.020 19.979 19.000 -0.068 0.000 1.130 173 A HN 0.659 nan 8.150 nan 0.000 0.496 174 K N 0.211 120.572 120.400 -0.065 0.000 2.063 174 K HA -0.151 4.170 4.320 0.000 0.000 0.208 174 K C 0.685 177.252 176.600 -0.056 0.000 1.048 174 K CA 1.720 57.974 56.287 -0.055 0.000 0.928 174 K CB -0.141 32.339 32.500 -0.034 0.000 0.713 174 K HN 0.531 nan 8.250 nan 0.000 0.442 175 K N 1.396 121.766 120.400 -0.050 0.000 2.208 175 K HA 0.243 4.563 4.320 0.000 0.000 0.247 175 K C -0.989 175.578 176.600 -0.056 0.000 0.953 175 K CA -0.519 55.741 56.287 -0.046 0.000 0.837 175 K CB 1.402 33.884 32.500 -0.030 0.000 1.131 175 K HN -0.164 nan 8.250 nan 0.000 0.431 176 K N 0.000 120.368 120.400 -0.053 0.000 2.780 176 K HA 0.000 4.320 4.320 0.000 0.000 0.191 176 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 176 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543