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 3bbx_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 0.000 174.575 174.600 -0.042 0.000 1.055 1 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 2 R N 2.239 122.713 120.500 -0.044 0.000 2.370 2 R HA 0.466 4.806 4.340 -0.000 0.000 0.309 2 R C -0.346 175.926 176.300 -0.048 0.000 1.059 2 R CA 0.129 56.197 56.100 -0.053 0.000 0.981 2 R CB -0.863 29.410 30.300 -0.045 0.000 0.972 2 R HN 0.557 nan 8.270 nan 0.000 0.437 3 V N 1.210 121.090 119.914 -0.057 0.000 3.302 3 V HA 0.997 5.117 4.120 -0.000 0.000 0.304 3 V C 0.194 176.263 176.094 -0.042 0.000 1.209 3 V CA -0.650 61.624 62.300 -0.043 0.000 1.032 3 V CB 1.345 33.146 31.823 -0.037 0.000 1.219 3 V HN 0.858 nan 8.190 nan 0.000 0.469 4 A N 0.151 122.955 122.820 -0.026 0.000 2.490 4 A HA 0.872 5.192 4.320 -0.000 0.000 0.292 4 A C -1.387 176.198 177.584 0.001 0.000 1.047 4 A CA -0.629 51.399 52.037 -0.014 0.000 0.632 4 A CB 1.747 20.739 19.000 -0.013 0.000 1.323 4 A HN 0.907 nan 8.150 nan 0.000 0.448 5 K N -1.641 118.769 120.400 0.016 0.000 2.577 5 K HA 0.700 5.020 4.320 -0.000 0.000 0.267 5 K C -0.303 176.325 176.600 0.046 0.000 0.979 5 K CA 0.780 57.082 56.287 0.025 0.000 0.942 5 K CB 1.011 33.523 32.500 0.021 0.000 1.343 5 K HN 2.177 nan 8.250 nan 0.000 0.436 6 A N 4.050 126.897 122.820 0.045 0.000 1.595 6 A HA 0.256 4.576 4.320 -0.000 0.000 0.199 6 A C -2.338 175.278 177.584 0.054 0.000 1.987 6 A CA -0.134 51.939 52.037 0.059 0.000 1.632 6 A CB -0.456 18.576 19.000 0.052 0.000 1.535 6 A HN 0.515 nan 8.150 nan 0.000 0.299 7 P HA 0.425 nan 4.420 nan 0.000 0.268 7 P C -1.054 176.270 177.300 0.040 0.000 1.282 7 P CA 0.761 63.883 63.100 0.037 0.000 0.880 7 P CB 0.783 32.498 31.700 0.026 0.000 0.971 8 V N 4.904 124.849 119.914 0.052 0.000 2.568 8 V HA 0.143 4.263 4.120 -0.000 0.000 0.276 8 V C 0.008 176.143 176.094 0.069 0.000 1.002 8 V CA -0.644 61.689 62.300 0.054 0.000 0.879 8 V CB 1.959 33.817 31.823 0.059 0.000 1.040 8 V HN 0.200 nan 8.190 nan 0.000 0.457 9 V N 4.940 124.888 119.914 0.057 0.000 2.863 9 V HA 0.600 4.720 4.120 -0.000 0.000 0.307 9 V C -0.065 176.072 176.094 0.072 0.000 1.061 9 V CA -0.221 62.119 62.300 0.066 0.000 1.024 9 V CB 2.241 34.090 31.823 0.043 0.000 1.049 9 V HN 0.647 nan 8.190 nan 0.000 0.471 10 V N 8.310 128.281 119.914 0.095 0.000 2.277 10 V HA 0.524 4.644 4.120 -0.000 0.000 0.269 10 V C -1.463 174.664 176.094 0.056 0.000 1.036 10 V CA -1.402 60.950 62.300 0.087 0.000 0.821 10 V CB 0.938 32.855 31.823 0.157 0.000 1.052 10 V HN 1.019 nan 8.190 nan 0.000 0.462 11 P HA 0.308 nan 4.420 nan 0.000 0.327 11 P C -0.089 177.222 177.300 0.019 0.000 1.342 11 P CA -0.145 62.966 63.100 0.020 0.000 0.761 11 P CB 0.766 32.470 31.700 0.007 0.000 1.675 12 A N -2.677 120.149 122.820 0.009 0.000 2.252 12 A HA 0.561 4.880 4.320 -0.000 0.000 0.305 12 A C 1.232 178.819 177.584 0.004 0.000 1.097 12 A CA 0.183 52.225 52.037 0.008 0.000 0.849 12 A CB -0.129 18.873 19.000 0.004 0.000 1.142 12 A HN 0.820 nan 8.150 nan 0.000 0.499 13 G N -1.354 107.449 108.800 0.005 0.000 2.609 13 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 13 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 13 G C 0.812 175.714 174.900 0.003 0.000 1.177 13 G CA 1.164 46.264 45.100 0.001 0.000 0.707 13 G HN 2.183 nan 8.290 nan 0.000 0.513 14 V N -0.813 119.104 119.914 0.005 0.000 3.376 14 V HA 0.645 4.765 4.120 -0.000 0.000 0.303 14 V C 0.137 176.238 176.094 0.012 0.000 1.100 14 V CA 0.400 62.703 62.300 0.005 0.000 1.126 14 V CB 1.582 33.408 31.823 0.006 0.000 1.085 14 V HN 0.778 nan 8.190 nan 0.000 0.480 15 D N -0.346 120.058 120.400 0.006 0.000 2.931 15 D HA 0.504 5.144 4.640 -0.000 0.000 0.215 15 D C -1.020 175.272 176.300 -0.013 0.000 1.297 15 D CA -0.415 53.591 54.000 0.009 0.000 0.892 15 D CB 2.097 42.904 40.800 0.011 0.000 1.642 15 D HN 0.569 nan 8.370 nan 0.000 0.560 16 V N 3.762 123.662 119.914 -0.022 0.000 2.785 16 V HA 0.590 4.710 4.120 -0.000 0.000 0.300 16 V C 0.173 176.246 176.094 -0.036 0.000 1.062 16 V CA -0.386 61.860 62.300 -0.090 0.000 1.029 16 V CB 1.638 33.311 31.823 -0.249 0.000 1.024 16 V HN 0.616 nan 8.190 nan 0.000 0.477 17 K N 4.501 124.874 120.400 -0.046 0.000 2.800 17 K HA 0.170 4.490 4.320 -0.000 0.000 0.275 17 K C -0.963 175.629 176.600 -0.014 0.000 1.294 17 K CA -0.364 55.916 56.287 -0.013 0.000 1.014 17 K CB 0.914 33.412 32.500 -0.003 0.000 1.380 17 K HN 0.674 nan 8.250 nan 0.000 0.543 18 I N -0.140 120.424 120.570 -0.010 0.000 3.211 18 I HA 0.470 4.640 4.170 -0.000 0.000 0.297 18 I C -0.121 176.000 176.117 0.007 0.000 1.095 18 I CA -0.041 61.258 61.300 -0.001 0.000 1.239 18 I CB 0.835 38.839 38.000 0.007 0.000 1.455 18 I HN 0.706 nan 8.210 nan 0.000 0.630 19 N N 1.030 119.735 118.700 0.009 0.000 3.403 19 N HA 0.140 4.880 4.740 -0.000 0.000 0.154 19 N C 0.224 175.738 175.510 0.007 0.000 1.072 19 N CA 0.825 53.880 53.050 0.008 0.000 2.513 19 N CB 0.035 38.528 38.487 0.009 0.000 1.437 19 N HN 1.293 nan 8.380 nan 0.000 0.744 20 G N 1.787 110.587 108.800 0.001 0.000 2.574 20 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.286 20 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.286 20 G C 0.757 175.666 174.900 0.015 0.000 1.212 20 G CA 0.781 45.877 45.100 -0.006 0.000 0.979 20 G HN 0.455 nan 8.290 nan 0.000 0.557 21 Q N -0.648 119.164 119.800 0.020 0.000 2.082 21 Q HA -0.069 4.271 4.340 -0.000 0.000 0.211 21 Q C 1.990 178.020 176.000 0.049 0.000 1.002 21 Q CA 1.931 57.761 55.803 0.044 0.000 0.868 21 Q CB -0.372 28.386 28.738 0.034 0.000 0.931 21 Q HN 0.890 nan 8.270 nan 0.000 0.414 22 V N 0.293 120.226 119.914 0.032 0.000 2.775 22 V HA 0.401 4.521 4.120 -0.000 0.000 0.299 22 V C -0.514 175.596 176.094 0.027 0.000 1.062 22 V CA -0.248 62.069 62.300 0.028 0.000 1.063 22 V CB 1.110 32.944 31.823 0.019 0.000 0.994 22 V HN 0.281 nan 8.190 nan 0.000 0.483 23 I N 4.401 124.986 120.570 0.025 0.000 2.828 23 I HA 0.657 4.827 4.170 -0.000 0.000 0.295 23 I C -0.653 175.471 176.117 0.011 0.000 1.459 23 I CA 0.431 61.742 61.300 0.018 0.000 1.015 23 I CB 2.020 40.037 38.000 0.028 0.000 1.345 23 I HN 0.827 nan 8.210 nan 0.000 0.449 24 T N 5.333 119.888 114.554 0.002 0.000 2.742 24 T HA 0.840 5.190 4.350 -0.000 0.000 0.282 24 T C -1.741 172.953 174.700 -0.010 0.000 1.025 24 T CA -0.415 61.686 62.100 0.001 0.000 1.020 24 T CB 1.149 70.019 68.868 0.004 0.000 1.317 24 T HN 0.932 nan 8.240 nan 0.000 0.538 25 I N 1.661 122.228 120.570 -0.005 0.000 2.651 25 I HA 0.353 4.523 4.170 -0.000 0.000 0.277 25 I C -0.838 175.278 176.117 -0.001 0.000 1.290 25 I CA -0.374 60.919 61.300 -0.012 0.000 1.120 25 I CB 1.097 39.088 38.000 -0.015 0.000 1.373 25 I HN 0.552 nan 8.210 nan 0.000 0.452 26 K N 4.633 125.033 120.400 -0.001 0.000 2.180 26 K HA 0.813 5.133 4.320 -0.000 0.000 0.251 26 K C 0.195 176.797 176.600 0.003 0.000 1.014 26 K CA -0.021 56.268 56.287 0.004 0.000 0.913 26 K CB 0.960 33.463 32.500 0.005 0.000 1.008 26 K HN 0.773 nan 8.250 nan 0.000 0.490 27 G N 0.165 108.967 108.800 0.004 0.000 2.356 27 G HA2 0.064 4.024 3.960 -0.000 0.000 0.294 27 G HA3 0.064 4.024 3.960 -0.000 0.000 0.294 27 G C -0.285 174.614 174.900 -0.001 0.000 1.423 27 G CA -0.808 44.292 45.100 -0.000 0.000 0.806 27 G HN 0.479 nan 8.290 nan 0.000 0.527 28 K N -0.120 120.277 120.400 -0.006 0.000 2.015 28 K HA -0.204 4.116 4.320 -0.000 0.000 0.220 28 K C 2.128 178.727 176.600 -0.002 0.000 1.055 28 K CA 2.244 58.527 56.287 -0.006 0.000 0.951 28 K CB -0.246 32.246 32.500 -0.013 0.000 0.725 28 K HN 0.528 nan 8.250 nan 0.000 0.449 29 N N -0.244 118.453 118.700 -0.004 0.000 2.223 29 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 29 N C 1.073 176.592 175.510 0.016 0.000 1.016 29 N CA 0.771 53.825 53.050 0.007 0.000 0.863 29 N CB 0.234 38.726 38.487 0.008 0.000 0.983 29 N HN 0.373 nan 8.380 nan 0.000 0.429 30 G N -0.168 108.640 108.800 0.014 0.000 2.553 30 G HA2 0.095 4.055 3.960 -0.000 0.000 0.106 30 G HA3 0.095 4.055 3.960 -0.000 0.000 0.106 30 G C -1.415 173.495 174.900 0.016 0.000 1.126 30 G CA -0.521 44.590 45.100 0.017 0.000 1.075 30 G HN 0.228 nan 8.290 nan 0.000 0.472 31 E N -1.501 118.711 120.200 0.020 0.000 2.249 31 E HA 0.768 5.118 4.350 -0.000 0.000 0.170 31 E C -0.971 175.642 176.600 0.022 0.000 0.969 31 E CA -0.371 56.039 56.400 0.018 0.000 0.844 31 E CB 1.860 31.567 29.700 0.012 0.000 2.113 31 E HN 1.306 nan 8.360 nan 0.000 0.438 32 L N -3.144 118.090 121.223 0.018 0.000 3.153 32 L HA 0.740 5.080 4.340 -0.000 0.000 0.306 32 L C -1.209 175.669 176.870 0.015 0.000 0.887 32 L CA -0.726 54.125 54.840 0.019 0.000 1.065 32 L CB 1.111 43.184 42.059 0.024 0.000 1.659 32 L HN 0.542 nan 8.230 nan 0.000 0.361 33 T N -0.918 113.644 114.554 0.015 0.000 2.843 33 T HA 0.778 5.128 4.350 -0.000 0.000 0.337 33 T C -1.785 172.924 174.700 0.015 0.000 1.754 33 T CA -0.497 61.612 62.100 0.015 0.000 1.052 33 T CB 2.047 70.923 68.868 0.013 0.000 1.588 33 T HN 1.061 nan 8.240 nan 0.000 0.493 34 R N 0.228 120.739 120.500 0.018 0.000 2.739 34 R HA 0.596 4.936 4.340 -0.000 0.000 0.266 34 R C -0.854 175.462 176.300 0.026 0.000 1.044 34 R CA -0.513 55.597 56.100 0.018 0.000 0.885 34 R CB 1.362 31.669 30.300 0.012 0.000 1.260 34 R HN 0.725 nan 8.270 nan 0.000 0.477 35 T N 1.596 116.164 114.554 0.023 0.000 2.813 35 T HA 0.581 4.931 4.350 -0.000 0.000 0.297 35 T C -0.379 174.347 174.700 0.044 0.000 1.036 35 T CA 0.237 62.356 62.100 0.031 0.000 1.044 35 T CB 0.364 69.246 68.868 0.023 0.000 0.993 35 T HN 0.341 nan 8.240 nan 0.000 0.535 36 L N 1.722 122.983 121.223 0.064 0.000 2.786 36 L HA 0.441 4.781 4.340 -0.000 0.000 0.259 36 L C -0.173 176.764 176.870 0.112 0.000 1.099 36 L CA -1.010 53.891 54.840 0.101 0.000 0.995 36 L CB 0.948 43.113 42.059 0.176 0.000 1.580 36 L HN 0.607 nan 8.230 nan 0.000 0.373 37 N N 1.487 120.295 118.700 0.180 0.000 2.468 37 N HA -0.037 4.703 4.740 -0.000 0.000 0.265 37 N C 0.273 175.835 175.510 0.086 0.000 1.199 37 N CA 0.430 53.565 53.050 0.142 0.000 0.928 37 N CB 0.911 39.524 38.487 0.209 0.000 1.059 37 N HN 0.705 nan 8.380 nan 0.000 0.467 38 D N 3.745 124.175 120.400 0.050 0.000 2.084 38 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 38 D C 0.949 177.250 176.300 0.001 0.000 0.990 38 D CA 1.222 55.236 54.000 0.022 0.000 0.826 38 D CB -0.307 40.502 40.800 0.015 0.000 0.971 38 D HN 0.487 nan 8.370 nan 0.000 0.453 39 A N 0.381 123.198 122.820 -0.004 0.000 2.278 39 A HA 0.374 4.694 4.320 -0.000 0.000 0.212 39 A C 0.657 178.214 177.584 -0.046 0.000 1.213 39 A CA -0.207 51.814 52.037 -0.026 0.000 0.840 39 A CB 0.158 19.140 19.000 -0.031 0.000 0.866 39 A HN 0.166 nan 8.150 nan 0.000 0.489 40 V N -0.199 119.686 119.914 -0.049 0.000 2.769 40 V HA 0.483 4.603 4.120 -0.000 0.000 0.312 40 V C -0.374 175.587 176.094 -0.221 0.000 1.061 40 V CA -0.693 61.525 62.300 -0.135 0.000 0.931 40 V CB 1.985 33.746 31.823 -0.103 0.000 1.010 40 V HN 0.528 nan 8.190 nan 0.000 0.433 41 E N 0.448 120.432 120.200 -0.359 0.000 2.433 41 E HA 0.621 4.971 4.350 -0.000 0.000 0.273 41 E C -0.750 175.536 176.600 -0.524 0.000 0.950 41 E CA -0.675 55.520 56.400 -0.342 0.000 0.796 41 E CB 2.656 32.258 29.700 -0.163 0.000 1.330 41 E HN 0.540 nan 8.360 nan 0.000 0.455 42 V N -1.161 118.572 119.914 -0.301 0.000 4.129 42 V HA 0.601 4.721 4.120 -0.000 0.000 0.269 42 V C -0.363 175.690 176.094 -0.068 0.000 1.086 42 V CA -0.208 61.992 62.300 -0.167 0.000 0.790 42 V CB 0.428 32.285 31.823 0.056 0.000 1.195 42 V HN 0.629 nan 8.190 nan 0.000 0.397 43 K N -0.308 120.110 120.400 0.029 0.000 2.545 43 K HA 0.258 4.578 4.320 -0.000 0.000 0.291 43 K C -1.925 174.759 176.600 0.139 0.000 1.093 43 K CA -0.432 55.888 56.287 0.055 0.000 1.012 43 K CB 0.606 33.119 32.500 0.022 0.000 1.354 43 K HN 0.980 nan 8.250 nan 0.000 0.460 44 H N 2.742 121.820 119.070 0.013 0.000 2.746 44 H HA 0.441 4.997 4.556 -0.000 0.000 0.269 44 H C 0.453 175.790 175.328 0.014 0.000 1.248 44 H CA 0.359 56.418 56.048 0.019 0.000 1.258 44 H CB 0.736 30.510 29.762 0.020 0.000 1.441 44 H HN 0.745 nan 8.280 nan 0.000 0.508 45 A N 3.820 126.577 122.820 -0.104 0.000 1.839 45 A HA -0.052 4.268 4.320 -0.000 0.000 0.213 45 A C 1.355 178.767 177.584 -0.286 0.000 1.274 45 A CA 1.608 53.566 52.037 -0.132 0.000 0.608 45 A CB -0.051 18.908 19.000 -0.068 0.000 0.920 45 A HN 0.775 nan 8.150 nan 0.000 0.465 46 D N -1.989 118.237 120.400 -0.291 0.000 3.051 46 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 46 D C 1.143 177.255 176.300 -0.312 0.000 1.454 46 D CA 0.391 54.219 54.000 -0.286 0.000 1.400 46 D CB -0.702 40.022 40.800 -0.127 0.000 0.975 46 D HN 0.475 nan 8.370 nan 0.000 0.212 47 N N 0.545 119.178 118.700 -0.111 0.000 2.336 47 N HA -0.057 4.683 4.740 -0.000 0.000 0.177 47 N C 1.061 176.634 175.510 0.105 0.000 1.018 47 N CA 0.685 53.739 53.050 0.006 0.000 0.878 47 N CB -0.158 38.338 38.487 0.015 0.000 0.997 47 N HN 0.240 nan 8.380 nan 0.000 0.433 48 T N 0.150 114.745 114.554 0.069 0.000 2.910 48 T HA 0.630 4.980 4.350 -0.000 0.000 0.279 48 T C -0.754 174.067 174.700 0.202 0.000 0.989 48 T CA -0.652 61.524 62.100 0.126 0.000 0.968 48 T CB 0.789 69.702 68.868 0.075 0.000 1.135 48 T HN -0.013 nan 8.240 nan 0.000 0.562 49 L N 1.030 122.370 121.223 0.197 0.000 2.257 49 L HA 0.740 5.080 4.340 -0.000 0.000 0.257 49 L C -0.060 176.898 176.870 0.148 0.000 1.033 49 L CA -0.896 54.075 54.840 0.219 0.000 0.835 49 L CB 2.011 44.187 42.059 0.195 0.000 1.398 49 L HN 0.799 nan 8.230 nan 0.000 0.429 50 T N -2.034 112.604 114.554 0.141 0.000 3.176 50 T HA 0.446 4.796 4.350 -0.000 0.000 0.337 50 T C -0.682 174.104 174.700 0.144 0.000 0.957 50 T CA -0.295 61.884 62.100 0.132 0.000 1.092 50 T CB -0.060 68.861 68.868 0.088 0.000 1.018 50 T HN 0.299 nan 8.240 nan 0.000 0.473 51 F N 2.520 122.502 119.950 0.055 0.000 2.490 51 F HA 0.596 5.123 4.527 -0.000 0.000 0.336 51 F C 0.820 176.655 175.800 0.058 0.000 1.178 51 F CA 0.927 58.957 58.000 0.050 0.000 1.301 51 F CB 0.605 39.632 39.000 0.046 0.000 1.175 51 F HN 0.960 nan 8.300 nan 0.000 0.593 52 G N 4.368 112.998 108.800 -0.284 0.000 2.715 52 G HA2 0.458 4.418 3.960 -0.000 0.000 0.297 52 G HA3 0.458 4.418 3.960 -0.000 0.000 0.297 52 G C -3.394 171.424 174.900 -0.136 0.000 1.386 52 G CA -1.140 43.925 45.100 -0.057 0.000 1.157 52 G HN 0.371 nan 8.290 nan 0.000 0.585 53 P HA 0.362 nan 4.420 nan 0.000 0.284 53 P C 0.261 177.535 177.300 -0.045 0.000 1.253 53 P CA -0.600 62.496 63.100 -0.007 0.000 0.800 53 P CB 1.079 32.785 31.700 0.010 0.000 0.961 54 R N 1.766 122.232 120.500 -0.057 0.000 2.555 54 R HA 0.232 4.572 4.340 -0.000 0.000 0.272 54 R C -0.397 175.860 176.300 -0.071 0.000 1.089 54 R CA 0.429 56.493 56.100 -0.060 0.000 1.126 54 R CB -0.511 29.751 30.300 -0.064 0.000 1.250 54 R HN 0.509 nan 8.270 nan 0.000 0.551 55 D N -1.131 119.220 120.400 -0.081 0.000 2.886 55 D HA 0.201 4.841 4.640 -0.000 0.000 0.216 55 D C -0.808 175.427 176.300 -0.108 0.000 1.256 55 D CA -0.282 53.647 54.000 -0.118 0.000 0.844 55 D CB 2.313 42.979 40.800 -0.223 0.000 1.669 55 D HN 0.136 nan 8.370 nan 0.000 0.513 56 G N 2.309 111.052 108.800 -0.094 0.000 2.475 56 G HA2 0.517 4.477 3.960 -0.000 0.000 0.322 56 G HA3 0.517 4.477 3.960 -0.000 0.000 0.322 56 G C -0.744 174.144 174.900 -0.020 0.000 1.044 56 G CA 0.049 45.078 45.100 -0.119 0.000 1.047 56 G HN 0.329 nan 8.290 nan 0.000 0.436 57 Y N -0.422 119.552 120.300 -0.543 0.000 2.955 57 Y HA 0.719 5.269 4.550 -0.000 0.000 0.330 57 Y C 1.024 176.680 175.900 -0.406 0.000 1.480 57 Y CA -0.936 56.978 58.100 -0.311 0.000 1.096 57 Y CB 0.503 38.861 38.460 -0.170 0.000 1.828 57 Y HN 0.516 nan 8.280 nan 0.000 0.428 58 A N 0.582 123.122 122.820 -0.467 0.000 1.832 58 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 58 A C 0.975 178.145 177.584 -0.689 0.000 1.200 58 A CA 1.833 53.649 52.037 -0.367 0.000 0.610 58 A CB -1.272 17.642 19.000 -0.143 0.000 0.842 58 A HN 0.716 nan 8.150 nan 0.000 0.444 59 D N 0.323 120.010 120.400 -1.188 0.000 2.490 59 D HA 0.163 4.803 4.640 -0.000 0.000 0.255 59 D C 1.048 176.904 176.300 -0.740 0.000 1.248 59 D CA 0.819 54.358 54.000 -0.768 0.000 0.887 59 D CB -0.426 40.168 40.800 -0.343 0.000 0.978 59 D HN 0.440 nan 8.370 nan 0.000 0.491 60 G N -0.042 108.275 108.800 -0.804 0.000 2.534 60 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.224 60 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.224 60 G C 1.159 175.958 174.900 -0.168 0.000 1.822 60 G CA -0.288 44.571 45.100 -0.402 0.000 0.805 60 G HN 0.198 nan 8.290 nan 0.000 0.649 61 W N 1.674 122.979 121.300 0.007 0.000 2.279 61 W HA -0.208 4.452 4.660 -0.000 0.000 0.298 61 W C 2.783 179.303 176.519 0.001 0.000 1.228 61 W CA 1.311 58.674 57.345 0.030 0.000 1.230 61 W CB -1.084 28.381 29.460 0.009 0.000 1.138 61 W HN 0.368 nan 8.180 nan 0.000 0.532 62 A N 1.316 124.249 122.820 0.188 0.000 1.978 62 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 62 A C 2.087 179.681 177.584 0.017 0.000 1.170 62 A CA 2.314 54.398 52.037 0.078 0.000 0.636 62 A CB -1.039 17.975 19.000 0.024 0.000 0.810 62 A HN 0.584 nan 8.150 nan 0.000 0.448 63 Q N -0.717 119.097 119.800 0.023 0.000 2.119 63 Q HA 0.050 4.390 4.340 -0.000 0.000 0.201 63 Q C 2.026 177.903 176.000 -0.205 0.000 0.972 63 Q CA 1.559 57.350 55.803 -0.021 0.000 0.847 63 Q CB -0.550 28.249 28.738 0.101 0.000 0.903 63 Q HN 0.460 nan 8.270 nan 0.000 0.433 64 A N 1.729 124.497 122.820 -0.087 0.000 1.898 64 A HA -0.018 4.302 4.320 -0.000 0.000 0.216 64 A C 2.448 179.879 177.584 -0.254 0.000 1.181 64 A CA 1.424 53.296 52.037 -0.274 0.000 0.620 64 A CB -1.526 17.635 19.000 0.268 0.000 0.819 64 A HN 0.577 nan 8.150 nan 0.000 0.442 65 G N -0.661 108.089 108.800 -0.083 0.000 2.513 65 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 65 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 65 G C 1.532 176.364 174.900 -0.113 0.000 1.160 65 G CA 1.826 46.888 45.100 -0.064 0.000 0.767 65 G HN 0.464 nan 8.290 nan 0.000 0.571 66 T N 1.105 115.569 114.554 -0.151 0.000 3.023 66 T HA 0.309 4.659 4.350 -0.000 0.000 0.266 66 T C 2.653 177.230 174.700 -0.205 0.000 1.093 66 T CA 1.038 63.051 62.100 -0.145 0.000 1.129 66 T CB -0.082 68.714 68.868 -0.119 0.000 0.899 66 T HN 0.429 nan 8.240 nan 0.000 0.491 67 A N 2.573 125.165 122.820 -0.382 0.000 1.821 67 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 67 A C 2.317 179.765 177.584 -0.226 0.000 1.214 67 A CA 1.164 52.916 52.037 -0.475 0.000 0.608 67 A CB -0.639 17.568 19.000 -1.322 0.000 0.862 67 A HN 0.348 nan 8.150 nan 0.000 0.448 68 R N -0.340 120.052 120.500 -0.180 0.000 2.170 68 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 68 R C 2.239 178.522 176.300 -0.028 0.000 1.145 68 R CA 1.228 57.306 56.100 -0.036 0.000 0.984 68 R CB -0.474 29.836 30.300 0.016 0.000 0.869 68 R HN 0.549 nan 8.270 nan 0.000 0.455 69 A N 0.826 123.614 122.820 -0.053 0.000 1.929 69 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 69 A C 2.031 179.600 177.584 -0.025 0.000 1.176 69 A CA 0.650 52.668 52.037 -0.031 0.000 0.628 69 A CB -0.268 18.707 19.000 -0.041 0.000 0.816 69 A HN 0.166 nan 8.150 nan 0.000 0.444 70 L N -0.708 120.488 121.223 -0.046 0.000 2.093 70 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 70 L C 2.170 179.037 176.870 -0.004 0.000 1.085 70 L CA 1.540 56.361 54.840 -0.032 0.000 0.755 70 L CB -0.854 41.175 42.059 -0.051 0.000 0.904 70 L HN 0.309 nan 8.230 nan 0.000 0.435 71 L N -0.237 120.984 121.223 -0.003 0.000 2.141 71 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 71 L C 2.136 179.022 176.870 0.027 0.000 1.094 71 L CA 1.068 55.916 54.840 0.014 0.000 0.763 71 L CB -1.019 41.050 42.059 0.017 0.000 0.908 71 L HN 0.271 nan 8.230 nan 0.000 0.437 72 N N -0.385 118.332 118.700 0.028 0.000 2.007 72 N HA -0.224 4.516 4.740 -0.000 0.000 0.197 72 N C 1.988 177.540 175.510 0.071 0.000 1.050 72 N CA 1.877 54.952 53.050 0.042 0.000 0.856 72 N CB -0.215 38.294 38.487 0.037 0.000 1.050 72 N HN 0.389 nan 8.380 nan 0.000 0.423 73 S N -0.258 115.499 115.700 0.095 0.000 2.440 73 S HA -0.202 4.268 4.470 -0.000 0.000 0.240 73 S C 1.849 176.570 174.600 0.203 0.000 1.014 73 S CA 1.078 59.393 58.200 0.191 0.000 0.980 73 S CB -0.489 62.785 63.200 0.122 0.000 0.775 73 S HN 0.313 nan 8.310 nan 0.000 0.499 74 M N 1.886 121.549 119.600 0.106 0.000 2.073 74 M HA -0.047 4.433 4.480 -0.000 0.000 0.259 74 M C 2.506 178.840 176.300 0.057 0.000 1.079 74 M CA 1.652 57.002 55.300 0.083 0.000 1.131 74 M CB -1.141 31.485 32.600 0.043 0.000 1.316 74 M HN 0.347 nan 8.290 nan 0.000 0.415 75 V N -0.457 119.476 119.914 0.031 0.000 2.287 75 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 75 V C 2.167 178.248 176.094 -0.022 0.000 1.053 75 V CA 1.890 64.193 62.300 0.005 0.000 1.027 75 V CB -1.275 30.552 31.823 0.006 0.000 0.646 75 V HN 0.460 nan 8.190 nan 0.000 0.447 76 I N 1.858 122.417 120.570 -0.018 0.000 2.264 76 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 76 I C 2.774 178.732 176.117 -0.266 0.000 1.111 76 I CA 1.870 63.103 61.300 -0.111 0.000 1.382 76 I CB -1.054 36.924 38.000 -0.036 0.000 1.060 76 I HN 0.461 nan 8.210 nan 0.000 0.418 77 G N 0.751 109.496 108.800 -0.092 0.000 2.414 77 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.215 77 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.215 77 G C 1.724 176.581 174.900 -0.072 0.000 1.188 77 G CA 1.245 46.309 45.100 -0.059 0.000 0.783 77 G HN 0.380 nan 8.290 nan 0.000 0.537 78 V N -0.070 119.830 119.914 -0.023 0.000 2.626 78 V HA -0.047 4.073 4.120 -0.000 0.000 0.252 78 V C 2.619 178.685 176.094 -0.047 0.000 1.067 78 V CA 2.469 64.757 62.300 -0.020 0.000 1.081 78 V CB -1.010 30.811 31.823 -0.002 0.000 0.686 78 V HN 0.524 nan 8.190 nan 0.000 0.468 79 T N -3.145 111.365 114.554 -0.075 0.000 2.990 79 T HA 0.060 4.410 4.350 -0.000 0.000 0.237 79 T C 1.882 176.516 174.700 -0.111 0.000 1.009 79 T CA 0.773 62.828 62.100 -0.075 0.000 1.195 79 T CB -0.389 68.442 68.868 -0.062 0.000 0.885 79 T HN 0.344 nan 8.240 nan 0.000 0.424 80 E N 1.912 122.007 120.200 -0.175 0.000 2.077 80 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 80 E C 1.179 177.635 176.600 -0.239 0.000 0.989 80 E CA 1.242 57.511 56.400 -0.217 0.000 0.800 80 E CB -0.680 28.843 29.700 -0.295 0.000 0.746 80 E HN 0.831 nan 8.360 nan 0.000 0.452 81 G N 0.311 108.918 108.800 -0.322 0.000 2.785 81 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 81 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 81 G C -0.892 173.811 174.900 -0.329 0.000 1.155 81 G CA -0.434 44.533 45.100 -0.221 0.000 0.760 81 G HN 0.064 nan 8.290 nan 0.000 0.624 82 F N 1.619 121.571 119.950 0.004 0.000 2.458 82 F HA 0.811 5.338 4.527 -0.000 0.000 0.336 82 F C 1.085 176.889 175.800 0.007 0.000 1.114 82 F CA 0.031 58.032 58.000 0.002 0.000 0.987 82 F CB 2.503 41.503 39.000 -0.000 0.000 1.130 82 F HN 0.866 nan 8.300 nan 0.000 0.458 83 T N 0.074 114.780 114.554 0.253 0.000 2.901 83 T HA 0.812 5.162 4.350 -0.000 0.000 0.293 83 T C -1.206 173.560 174.700 0.111 0.000 1.084 83 T CA -0.971 61.213 62.100 0.141 0.000 1.008 83 T CB 2.434 71.356 68.868 0.091 0.000 1.170 83 T HN 0.418 nan 8.240 nan 0.000 0.509 84 K N 0.826 121.278 120.400 0.087 0.000 2.535 84 K HA 0.284 4.604 4.320 -0.000 0.000 0.310 84 K C -1.092 175.580 176.600 0.119 0.000 1.178 84 K CA -0.233 56.100 56.287 0.077 0.000 1.052 84 K CB 0.961 33.484 32.500 0.040 0.000 1.364 84 K HN 0.698 nan 8.250 nan 0.000 0.475 85 K N 2.397 122.868 120.400 0.119 0.000 2.120 85 K HA 0.486 4.806 4.320 -0.000 0.000 0.245 85 K C -0.562 176.139 176.600 0.169 0.000 1.024 85 K CA -0.863 55.494 56.287 0.117 0.000 0.906 85 K CB 0.597 33.147 32.500 0.083 0.000 1.051 85 K HN 0.283 nan 8.250 nan 0.000 0.491 86 L N 2.313 123.589 121.223 0.089 0.000 2.528 86 L HA 0.229 4.569 4.340 -0.000 0.000 0.267 86 L C -1.019 175.851 176.870 0.000 0.000 0.961 86 L CA -0.260 54.592 54.840 0.020 0.000 0.866 86 L CB 1.801 43.830 42.059 -0.050 0.000 1.248 86 L HN 0.663 nan 8.230 nan 0.000 0.404 87 Q N 3.909 123.708 119.800 -0.002 0.000 2.257 87 Q HA 0.555 4.895 4.340 -0.000 0.000 0.255 87 Q C -0.636 175.360 176.000 -0.008 0.000 0.920 87 Q CA -0.443 55.362 55.803 0.004 0.000 0.927 87 Q CB 2.339 31.088 28.738 0.018 0.000 1.229 87 Q HN 0.449 nan 8.270 nan 0.000 0.433 88 L N 3.364 124.592 121.223 0.008 0.000 2.295 88 L HA 0.294 4.634 4.340 -0.000 0.000 0.288 88 L C -0.648 176.277 176.870 0.091 0.000 1.079 88 L CA -0.697 54.164 54.840 0.034 0.000 0.830 88 L CB 0.412 42.497 42.059 0.042 0.000 1.200 88 L HN 0.334 nan 8.230 nan 0.000 0.438 89 V N 2.869 122.849 119.914 0.110 0.000 2.383 89 V HA 0.864 4.984 4.120 -0.000 0.000 0.275 89 V C 0.601 176.821 176.094 0.211 0.000 1.036 89 V CA -0.337 62.027 62.300 0.107 0.000 0.889 89 V CB 0.913 32.775 31.823 0.064 0.000 0.985 89 V HN 0.977 nan 8.190 nan 0.000 0.459 90 G N 3.086 111.898 108.800 0.021 0.000 2.326 90 G HA2 0.190 4.150 3.960 -0.000 0.000 0.478 90 G HA3 0.190 4.150 3.960 -0.000 0.000 0.478 90 G C -0.310 174.277 174.900 -0.522 0.000 1.551 90 G CA -0.295 44.617 45.100 -0.313 0.000 0.946 90 G HN 0.506 nan 8.290 nan 0.000 0.671 91 V N 1.837 121.433 119.914 -0.529 0.000 2.266 91 V HA -0.013 4.107 4.120 -0.000 0.000 0.234 91 V C 3.213 179.090 176.094 -0.362 0.000 1.008 91 V CA 2.888 64.971 62.300 -0.362 0.000 0.999 91 V CB -1.188 30.472 31.823 -0.272 0.000 0.650 91 V HN 1.836 nan 8.190 nan 0.000 0.477 92 G N -0.891 107.686 108.800 -0.370 0.000 2.564 92 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 92 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 92 G C 0.377 175.271 174.900 -0.009 0.000 1.120 92 G CA 0.378 45.376 45.100 -0.170 0.000 0.752 92 G HN 0.480 nan 8.290 nan 0.000 0.558 93 Y N 0.550 120.799 120.300 -0.084 0.000 2.442 93 Y HA 0.441 4.991 4.550 -0.000 0.000 0.330 93 Y C 0.920 176.772 175.900 -0.080 0.000 1.129 93 Y CA -1.255 56.785 58.100 -0.101 0.000 1.365 93 Y CB 0.402 38.799 38.460 -0.106 0.000 1.233 93 Y HN 0.389 nan 8.280 nan 0.000 0.529 94 R N 0.520 121.070 120.500 0.083 0.000 2.678 94 R HA 0.776 5.116 4.340 -0.000 0.000 0.267 94 R C -1.849 174.440 176.300 -0.018 0.000 1.173 94 R CA -0.688 55.424 56.100 0.021 0.000 1.061 94 R CB 0.256 30.561 30.300 0.009 0.000 1.262 94 R HN 0.594 nan 8.270 nan 0.000 0.427 95 A N 2.366 125.171 122.820 -0.024 0.000 2.310 95 A HA 0.871 5.191 4.320 -0.000 0.000 0.299 95 A C -0.287 177.286 177.584 -0.018 0.000 1.147 95 A CA -0.256 51.759 52.037 -0.037 0.000 0.818 95 A CB 1.149 20.128 19.000 -0.035 0.000 1.096 95 A HN 1.067 nan 8.150 nan 0.000 0.495 96 A N 2.379 125.189 122.820 -0.016 0.000 2.457 96 A HA 0.567 4.887 4.320 -0.000 0.000 0.283 96 A C -0.534 177.052 177.584 0.003 0.000 1.166 96 A CA -0.404 51.629 52.037 -0.006 0.000 0.740 96 A CB 0.556 19.550 19.000 -0.010 0.000 1.181 96 A HN 0.998 nan 8.150 nan 0.000 0.446 97 V N 2.254 122.175 119.914 0.011 0.000 2.637 97 V HA 0.234 4.354 4.120 -0.000 0.000 0.296 97 V C 0.693 176.797 176.094 0.016 0.000 1.046 97 V CA 0.440 62.752 62.300 0.019 0.000 1.066 97 V CB 1.073 32.910 31.823 0.024 0.000 0.968 97 V HN 0.900 nan 8.190 nan 0.000 0.483 98 K N 2.023 122.435 120.400 0.020 0.000 2.644 98 K HA 0.437 4.757 4.320 -0.000 0.000 0.198 98 K C 0.307 176.919 176.600 0.019 0.000 1.113 98 K CA 0.433 56.730 56.287 0.016 0.000 1.073 98 K CB 1.065 33.573 32.500 0.013 0.000 0.811 98 K HN 1.123 nan 8.250 nan 0.000 0.508 99 G N 1.689 110.503 108.800 0.023 0.000 3.445 99 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.634 99 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.634 99 G C -0.051 174.863 174.900 0.024 0.000 0.909 99 G CA -0.025 45.090 45.100 0.024 0.000 0.740 99 G HN 0.355 nan 8.290 nan 0.000 0.441 100 N N -2.297 116.420 118.700 0.029 0.000 2.857 100 N HA -0.241 4.499 4.740 -0.000 0.000 0.242 100 N C 0.367 175.889 175.510 0.021 0.000 0.983 100 N CA 2.073 55.137 53.050 0.023 0.000 0.934 100 N CB -0.614 37.881 38.487 0.014 0.000 1.115 100 N HN 1.413 nan 8.380 nan 0.000 0.593 101 V N 0.697 120.629 119.914 0.030 0.000 2.564 101 V HA 0.345 4.465 4.120 -0.000 0.000 0.259 101 V C -0.287 175.833 176.094 0.043 0.000 0.936 101 V CA -0.748 61.572 62.300 0.033 0.000 0.867 101 V CB 0.927 32.764 31.823 0.023 0.000 1.076 101 V HN 0.220 nan 8.190 nan 0.000 0.476 102 I N 3.061 123.672 120.570 0.069 0.000 2.556 102 I HA 0.304 4.474 4.170 -0.000 0.000 0.284 102 I C 0.329 176.470 176.117 0.040 0.000 1.114 102 I CA 0.583 61.920 61.300 0.061 0.000 1.418 102 I CB 0.896 38.952 38.000 0.093 0.000 1.394 102 I HN 0.669 nan 8.210 nan 0.000 0.552 103 N N 6.442 125.146 118.700 0.006 0.000 2.444 103 N HA 0.582 5.322 4.740 -0.000 0.000 0.262 103 N C -1.747 173.727 175.510 -0.060 0.000 0.974 103 N CA -0.451 52.588 53.050 -0.019 0.000 0.933 103 N CB 0.674 39.153 38.487 -0.014 0.000 1.137 103 N HN 0.488 nan 8.380 nan 0.000 0.498 104 L N 1.890 123.042 121.223 -0.118 0.000 2.342 104 L HA 0.562 4.902 4.340 -0.000 0.000 0.271 104 L C -0.241 176.523 176.870 -0.177 0.000 1.008 104 L CA -0.700 54.026 54.840 -0.189 0.000 0.818 104 L CB 2.097 43.941 42.059 -0.358 0.000 1.296 104 L HN 0.669 nan 8.230 nan 0.000 0.427 105 S N 2.036 117.649 115.700 -0.145 0.000 2.542 105 S HA 0.559 5.029 4.470 -0.000 0.000 0.245 105 S C -0.498 174.039 174.600 -0.106 0.000 1.325 105 S CA -0.538 57.607 58.200 -0.092 0.000 1.176 105 S CB 0.296 63.478 63.200 -0.030 0.000 1.045 105 S HN 0.346 nan 8.310 nan 0.000 0.481 106 L N 3.113 124.152 121.223 -0.307 0.000 3.048 106 L HA 0.554 4.894 4.340 -0.000 0.000 0.234 106 L C 1.506 178.112 176.870 -0.440 0.000 1.318 106 L CA 0.647 55.112 54.840 -0.625 0.000 1.109 106 L CB -0.277 41.158 42.059 -1.040 0.000 1.480 106 L HN 1.017 nan 8.230 nan 0.000 0.495 107 G N -0.663 108.183 108.800 0.076 0.000 2.562 107 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.241 107 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.241 107 G C 0.485 175.467 174.900 0.136 0.000 1.120 107 G CA 0.086 45.262 45.100 0.127 0.000 0.673 107 G HN 0.216 nan 8.290 nan 0.000 0.519 108 F N 2.987 122.979 119.950 0.070 0.000 2.602 108 F HA 0.456 4.983 4.527 -0.000 0.000 0.367 108 F C 1.459 177.300 175.800 0.069 0.000 1.126 108 F CA -0.365 57.670 58.000 0.059 0.000 1.321 108 F CB 0.166 39.196 39.000 0.050 0.000 1.094 108 F HN 0.104 nan 8.300 nan 0.000 0.594 109 S N 2.061 117.923 115.700 0.269 0.000 2.552 109 S HA 0.150 4.620 4.470 -0.000 0.000 0.289 109 S C -0.572 174.189 174.600 0.269 0.000 1.304 109 S CA 0.135 58.454 58.200 0.197 0.000 1.063 109 S CB -0.367 62.921 63.200 0.147 0.000 0.848 109 S HN 0.717 nan 8.310 nan 0.000 0.499 110 H N -0.050 119.070 119.070 0.082 0.000 4.566 110 H HA -0.107 4.449 4.556 -0.000 0.000 0.268 110 H C -2.878 172.494 175.328 0.074 0.000 0.581 110 H CA 0.153 56.241 56.048 0.066 0.000 0.726 110 H CB -0.511 29.287 29.762 0.060 0.000 1.030 110 H HN 0.415 nan 8.280 nan 0.000 0.310 111 P HA 0.408 nan 4.420 nan 0.000 0.277 111 P C -0.910 176.446 177.300 0.093 0.000 1.271 111 P CA -0.321 62.786 63.100 0.011 0.000 0.795 111 P CB 0.922 32.585 31.700 -0.062 0.000 1.101 112 V N -2.711 117.205 119.914 0.003 0.000 2.569 112 V HA 0.521 4.641 4.120 -0.000 0.000 0.301 112 V C -1.312 174.775 176.094 -0.012 0.000 1.044 112 V CA -0.916 61.407 62.300 0.038 0.000 0.874 112 V CB 1.619 33.462 31.823 0.033 0.000 1.002 112 V HN 0.287 nan 8.190 nan 0.000 0.424 113 D N 2.358 122.813 120.400 0.092 0.000 2.198 113 D HA 0.472 5.112 4.640 -0.000 0.000 0.245 113 D C -0.587 175.837 176.300 0.207 0.000 1.079 113 D CA 0.014 54.075 54.000 0.102 0.000 0.854 113 D CB 1.160 42.003 40.800 0.071 0.000 1.148 113 D HN 0.884 nan 8.370 nan 0.000 0.456 114 H N 1.335 120.491 119.070 0.144 0.000 2.690 114 H HA 0.178 4.734 4.556 -0.000 0.000 0.280 114 H C -0.577 174.815 175.328 0.107 0.000 1.138 114 H CA -0.763 55.402 56.048 0.195 0.000 1.241 114 H CB 0.421 30.365 29.762 0.304 0.000 1.394 114 H HN 0.296 nan 8.280 nan 0.000 0.489 115 Q N 4.419 124.110 119.800 -0.181 0.000 2.263 115 Q HA 0.050 4.390 4.340 -0.000 0.000 0.289 115 Q C -0.814 175.053 176.000 -0.222 0.000 1.061 115 Q CA -0.053 55.666 55.803 -0.141 0.000 0.927 115 Q CB 0.507 29.177 28.738 -0.114 0.000 1.154 115 Q HN 0.704 nan 8.270 nan 0.000 0.378 116 L N 7.449 128.643 121.223 -0.049 0.000 2.265 116 L HA 0.432 4.772 4.340 -0.000 0.000 0.288 116 L C -2.120 174.750 176.870 -0.001 0.000 1.058 116 L CA -2.274 52.575 54.840 0.016 0.000 0.809 116 L CB 1.110 43.221 42.059 0.086 0.000 1.179 116 L HN 0.655 nan 8.230 nan 0.000 0.429 117 P HA 0.002 nan 4.420 nan 0.000 0.262 117 P C -0.641 176.669 177.300 0.018 0.000 1.199 117 P CA -0.113 62.989 63.100 0.002 0.000 0.763 117 P CB 0.602 32.309 31.700 0.012 0.000 0.790 118 A N 3.860 126.687 122.820 0.012 0.000 2.583 118 A HA 0.323 4.643 4.320 -0.000 0.000 0.249 118 A C 1.519 179.117 177.584 0.025 0.000 1.035 118 A CA 1.144 53.192 52.037 0.018 0.000 0.777 118 A CB -1.162 17.846 19.000 0.013 0.000 0.942 118 A HN 0.848 nan 8.150 nan 0.000 0.516 119 G N 1.266 110.086 108.800 0.032 0.000 3.254 119 G HA2 0.116 4.076 3.960 -0.000 0.000 0.219 119 G HA3 0.116 4.076 3.960 -0.000 0.000 0.219 119 G C -0.232 174.697 174.900 0.049 0.000 0.964 119 G CA 0.104 45.227 45.100 0.038 0.000 0.823 119 G HN 0.873 nan 8.290 nan 0.000 0.579 120 I N 1.618 122.219 120.570 0.052 0.000 2.644 120 I HA 0.581 4.751 4.170 -0.000 0.000 0.291 120 I C 0.166 176.319 176.117 0.059 0.000 1.180 120 I CA -0.449 60.888 61.300 0.062 0.000 1.040 120 I CB 2.287 40.329 38.000 0.070 0.000 1.255 120 I HN 0.176 nan 8.210 nan 0.000 0.422 121 T N 2.937 117.525 114.554 0.057 0.000 2.944 121 T HA 0.977 5.327 4.350 -0.000 0.000 0.284 121 T C -0.482 174.252 174.700 0.056 0.000 1.010 121 T CA -0.336 61.795 62.100 0.051 0.000 1.025 121 T CB 1.794 70.687 68.868 0.041 0.000 1.079 121 T HN 0.929 nan 8.240 nan 0.000 0.516 122 A N 1.236 124.086 122.820 0.051 0.000 2.606 122 A HA 0.763 5.083 4.320 -0.000 0.000 0.293 122 A C -1.027 176.581 177.584 0.040 0.000 1.082 122 A CA -0.769 51.298 52.037 0.051 0.000 0.685 122 A CB 1.449 20.485 19.000 0.060 0.000 1.284 122 A HN 0.871 nan 8.150 nan 0.000 0.408 123 E N 0.836 121.057 120.200 0.036 0.000 2.639 123 E HA 0.179 4.529 4.350 -0.000 0.000 0.378 123 E C -1.063 175.552 176.600 0.025 0.000 1.002 123 E CA -0.500 55.916 56.400 0.027 0.000 0.747 123 E CB 0.738 30.452 29.700 0.024 0.000 1.571 123 E HN 0.942 nan 8.360 nan 0.000 0.382 124 C N 2.224 121.537 119.300 0.021 0.000 2.677 124 C HA 0.128 4.588 4.460 -0.000 0.000 0.398 124 C C -0.201 174.798 174.990 0.015 0.000 1.378 124 C CA -1.216 57.812 59.018 0.017 0.000 1.543 124 C CB -0.722 27.025 27.740 0.011 0.000 2.356 124 C HN 0.575 nan 8.230 nan 0.000 0.609 125 P HA -0.105 nan 4.420 nan 0.000 0.215 125 P C 0.825 178.131 177.300 0.010 0.000 1.157 125 P CA 1.683 64.790 63.100 0.013 0.000 0.868 125 P CB 0.108 31.817 31.700 0.014 0.000 0.788 126 T N -1.119 113.440 114.554 0.009 0.000 2.949 126 T HA 0.229 4.579 4.350 -0.000 0.000 0.287 126 T C 0.766 175.468 174.700 0.005 0.000 1.034 126 T CA -0.645 61.459 62.100 0.006 0.000 1.018 126 T CB 1.205 70.076 68.868 0.006 0.000 1.135 126 T HN 0.048 nan 8.240 nan 0.000 0.532 127 Q N 0.896 120.698 119.800 0.002 0.000 2.476 127 Q HA 0.090 4.430 4.340 -0.000 0.000 0.215 127 Q C 0.966 176.968 176.000 0.003 0.000 0.966 127 Q CA 1.061 56.864 55.803 0.000 0.000 0.976 127 Q CB -0.439 28.298 28.738 -0.003 0.000 0.988 127 Q HN 0.619 nan 8.270 nan 0.000 0.526 128 T N -3.530 111.027 114.554 0.006 0.000 3.087 128 T HA 0.216 4.566 4.350 -0.000 0.000 0.283 128 T C -0.068 174.637 174.700 0.009 0.000 0.956 128 T CA -0.393 61.713 62.100 0.010 0.000 0.894 128 T CB 0.446 69.321 68.868 0.011 0.000 1.160 128 T HN 0.349 nan 8.240 nan 0.000 0.532 129 E N 0.205 120.410 120.200 0.008 0.000 2.450 129 E HA 0.770 5.120 4.350 -0.000 0.000 0.248 129 E C -1.441 175.164 176.600 0.009 0.000 0.930 129 E CA -1.235 55.172 56.400 0.011 0.000 0.854 129 E CB 1.737 31.448 29.700 0.018 0.000 1.355 129 E HN 0.188 nan 8.360 nan 0.000 0.402 130 I N 1.002 121.584 120.570 0.019 0.000 2.675 130 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 130 I C -1.514 174.632 176.117 0.047 0.000 1.285 130 I CA -0.338 60.978 61.300 0.027 0.000 1.079 130 I CB 2.027 40.035 38.000 0.015 0.000 1.318 130 I HN 0.165 nan 8.210 nan 0.000 0.439 131 V N 7.255 127.199 119.914 0.050 0.000 2.448 131 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 131 V C -0.625 175.508 176.094 0.066 0.000 1.025 131 V CA -0.428 61.908 62.300 0.060 0.000 0.859 131 V CB 1.726 33.579 31.823 0.049 0.000 0.988 131 V HN 0.555 nan 8.190 nan 0.000 0.431 132 L N 6.192 127.462 121.223 0.079 0.000 2.375 132 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 132 L C -0.484 176.436 176.870 0.084 0.000 1.107 132 L CA -0.590 54.299 54.840 0.082 0.000 0.806 132 L CB 1.163 43.276 42.059 0.089 0.000 1.146 132 L HN 0.589 nan 8.230 nan 0.000 0.447 133 K N 1.737 122.186 120.400 0.081 0.000 2.705 133 K HA 0.600 4.920 4.320 -0.000 0.000 0.238 133 K C -0.335 176.317 176.600 0.087 0.000 0.996 133 K CA -0.172 56.162 56.287 0.079 0.000 1.007 133 K CB 1.832 34.366 32.500 0.056 0.000 1.206 133 K HN 0.743 nan 8.250 nan 0.000 0.488 134 G N -0.417 108.457 108.800 0.124 0.000 2.911 134 G HA2 0.669 4.629 3.960 -0.000 0.000 0.299 134 G HA3 0.669 4.629 3.960 -0.000 0.000 0.299 134 G C -0.675 174.341 174.900 0.194 0.000 1.283 134 G CA -0.261 44.917 45.100 0.130 0.000 0.805 134 G HN 0.330 nan 8.290 nan 0.000 0.548 135 A N -1.455 121.489 122.820 0.206 0.000 2.242 135 A HA 0.435 4.755 4.320 -0.000 0.000 0.205 135 A C 0.214 178.032 177.584 0.390 0.000 1.353 135 A CA 0.478 52.683 52.037 0.281 0.000 1.005 135 A CB 0.486 19.564 19.000 0.130 0.000 1.127 135 A HN 0.385 nan 8.150 nan 0.000 0.498 136 D N 1.111 121.623 120.400 0.187 0.000 2.443 136 D HA 0.214 4.854 4.640 -0.000 0.000 0.221 136 D C 1.104 177.336 176.300 -0.113 0.000 1.097 136 D CA -0.192 53.842 54.000 0.056 0.000 0.865 136 D CB 1.076 41.895 40.800 0.031 0.000 1.034 136 D HN 0.457 nan 8.370 nan 0.000 0.511 137 K N 2.707 122.871 120.400 -0.392 0.000 2.209 137 K HA -0.253 4.067 4.320 -0.000 0.000 0.204 137 K C 1.529 177.964 176.600 -0.275 0.000 1.048 137 K CA 0.846 56.780 56.287 -0.588 0.000 0.940 137 K CB 0.135 32.086 32.500 -0.916 0.000 0.729 137 K HN 0.194 nan 8.250 nan 0.000 0.451 138 Q N 2.207 121.901 119.800 -0.176 0.000 1.927 138 Q HA -0.171 4.169 4.340 -0.000 0.000 0.210 138 Q C 2.108 178.066 176.000 -0.071 0.000 1.001 138 Q CA 2.616 58.358 55.803 -0.101 0.000 0.862 138 Q CB -0.621 28.080 28.738 -0.061 0.000 0.934 138 Q HN 0.171 nan 8.270 nan 0.000 0.420 139 V N 1.248 121.134 119.914 -0.046 0.000 2.252 139 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 139 V C 2.458 178.547 176.094 -0.009 0.000 1.056 139 V CA 2.134 64.425 62.300 -0.014 0.000 1.022 139 V CB -1.324 30.501 31.823 0.003 0.000 0.641 139 V HN 0.691 nan 8.190 nan 0.000 0.445 140 I N 0.850 121.403 120.570 -0.027 0.000 2.335 140 I HA -0.041 4.129 4.170 -0.000 0.000 0.251 140 I C 2.322 178.430 176.117 -0.015 0.000 1.129 140 I CA 2.015 63.309 61.300 -0.010 0.000 1.402 140 I CB -1.520 36.463 38.000 -0.028 0.000 1.069 140 I HN 0.127 nan 8.210 nan 0.000 0.424 141 G N 0.356 109.122 108.800 -0.056 0.000 2.628 141 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 141 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 141 G C 1.548 176.452 174.900 0.007 0.000 1.240 141 G CA 1.078 46.151 45.100 -0.046 0.000 0.792 141 G HN 0.464 nan 8.290 nan 0.000 0.593 142 Q N 0.078 119.883 119.800 0.007 0.000 2.062 142 Q HA -0.151 4.189 4.340 -0.000 0.000 0.209 142 Q C 3.070 179.096 176.000 0.042 0.000 0.996 142 Q CA 1.860 57.677 55.803 0.024 0.000 0.859 142 Q CB -0.993 27.760 28.738 0.025 0.000 0.920 142 Q HN 0.419 nan 8.270 nan 0.000 0.415 143 V N 0.894 120.848 119.914 0.065 0.000 2.380 143 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 143 V C 2.399 178.514 176.094 0.036 0.000 1.063 143 V CA 1.939 64.293 62.300 0.091 0.000 1.055 143 V CB -1.361 30.532 31.823 0.117 0.000 0.657 143 V HN 0.335 nan 8.190 nan 0.000 0.455 144 A N -0.022 122.845 122.820 0.079 0.000 1.929 144 A HA 0.081 4.401 4.320 -0.000 0.000 0.216 144 A C 2.413 180.091 177.584 0.157 0.000 1.176 144 A CA 1.796 53.934 52.037 0.169 0.000 0.628 144 A CB -0.652 18.502 19.000 0.257 0.000 0.816 144 A HN 0.580 nan 8.150 nan 0.000 0.444 145 A N 0.914 123.799 122.820 0.108 0.000 1.841 145 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 145 A C 1.714 179.266 177.584 -0.053 0.000 1.195 145 A CA 1.692 53.767 52.037 0.063 0.000 0.611 145 A CB -0.706 18.318 19.000 0.040 0.000 0.835 145 A HN 0.497 nan 8.150 nan 0.000 0.443 146 D N 0.340 120.679 120.400 -0.103 0.000 2.190 146 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 146 D C 1.927 178.036 176.300 -0.317 0.000 0.992 146 D CA 1.102 54.961 54.000 -0.235 0.000 0.854 146 D CB -0.479 40.174 40.800 -0.246 0.000 0.936 146 D HN 0.465 nan 8.370 nan 0.000 0.462 147 L N 0.271 121.347 121.223 -0.244 0.000 1.994 147 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 147 L C 2.792 179.601 176.870 -0.102 0.000 1.071 147 L CA 1.247 56.003 54.840 -0.140 0.000 0.745 147 L CB -0.291 41.703 42.059 -0.108 0.000 0.892 147 L HN -0.034 nan 8.230 nan 0.000 0.431 148 R N 0.325 120.706 120.500 -0.198 0.000 2.075 148 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 148 R C 2.262 178.487 176.300 -0.124 0.000 1.126 148 R CA 1.329 57.281 56.100 -0.247 0.000 0.963 148 R CB -0.349 29.691 30.300 -0.434 0.000 0.858 148 R HN 0.294 nan 8.270 nan 0.000 0.435 149 A N -0.058 122.698 122.820 -0.108 0.000 2.084 149 A HA -0.206 4.114 4.320 -0.000 0.000 0.221 149 A C 1.770 179.333 177.584 -0.036 0.000 1.161 149 A CA 1.207 53.197 52.037 -0.078 0.000 0.653 149 A CB -0.848 18.087 19.000 -0.109 0.000 0.802 149 A HN 0.554 nan 8.150 nan 0.000 0.457 150 Y N -1.230 119.029 120.300 -0.069 0.000 2.241 150 Y HA -0.080 4.470 4.550 -0.000 0.000 0.286 150 Y C 1.644 177.540 175.900 -0.007 0.000 1.166 150 Y CA 1.880 59.973 58.100 -0.011 0.000 1.203 150 Y CB -0.010 38.396 38.460 -0.090 0.000 0.977 150 Y HN 0.361 nan 8.280 nan 0.000 0.529 151 R N -0.159 120.375 120.500 0.056 0.000 2.610 151 R HA 0.093 4.433 4.340 -0.000 0.000 0.174 151 R C -0.791 175.469 176.300 -0.066 0.000 1.305 151 R CA -0.317 55.761 56.100 -0.037 0.000 1.130 151 R CB 0.103 30.228 30.300 -0.292 0.000 1.433 151 R HN 0.117 nan 8.270 nan 0.000 0.735 152 R N 0.025 120.504 120.500 -0.034 0.000 2.587 152 R HA 0.011 4.351 4.340 -0.000 0.000 0.268 152 R C -2.331 173.959 176.300 -0.016 0.000 0.978 152 R CA -0.790 55.283 56.100 -0.045 0.000 1.097 152 R CB -0.312 29.976 30.300 -0.021 0.000 0.917 152 R HN -0.105 nan 8.270 nan 0.000 0.414 153 P HA -0.006 nan 4.420 nan 0.000 0.267 153 P C -1.052 176.274 177.300 0.042 0.000 1.205 153 P CA 0.068 63.180 63.100 0.020 0.000 0.765 153 P CB 0.766 32.473 31.700 0.012 0.000 0.828 154 E N 6.011 126.256 120.200 0.075 0.000 2.266 154 E HA 0.205 4.555 4.350 -0.000 0.000 0.277 154 E C -1.846 174.815 176.600 0.102 0.000 1.018 154 E CA -2.574 53.891 56.400 0.109 0.000 0.840 154 E CB -0.408 29.385 29.700 0.156 0.000 1.082 154 E HN 0.293 nan 8.360 nan 0.000 0.395 155 P HA -0.226 nan 4.420 nan 0.000 0.225 155 P C 0.007 177.171 177.300 -0.227 0.000 1.141 155 P CA 1.322 64.364 63.100 -0.097 0.000 0.774 155 P CB -0.036 31.563 31.700 -0.169 0.000 0.760 156 Y N -0.126 120.184 120.300 0.017 0.000 2.503 156 Y HA 0.087 4.637 4.550 -0.000 0.000 0.278 156 Y C 2.379 178.287 175.900 0.013 0.000 1.111 156 Y CA 0.718 58.827 58.100 0.014 0.000 1.270 156 Y CB 0.268 38.737 38.460 0.016 0.000 1.063 156 Y HN -0.110 nan 8.280 nan 0.000 0.548 157 K N -2.724 117.757 120.400 0.135 0.000 2.585 157 K HA 0.401 4.721 4.320 -0.000 0.000 0.198 157 K C 1.493 178.124 176.600 0.052 0.000 1.403 157 K CA 0.953 57.290 56.287 0.083 0.000 1.021 157 K CB 0.765 33.316 32.500 0.086 0.000 1.558 157 K HN 0.143 nan 8.250 nan 0.000 0.524 158 G N 2.805 111.640 108.800 0.059 0.000 2.213 158 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.226 158 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.226 158 G C -0.014 174.921 174.900 0.057 0.000 0.992 158 G CA 0.382 45.507 45.100 0.042 0.000 0.632 158 G HN 0.322 nan 8.290 nan 0.000 0.511 159 K N 0.772 121.218 120.400 0.077 0.000 2.160 159 K HA 0.483 4.803 4.320 -0.000 0.000 0.263 159 K C 0.624 177.327 176.600 0.171 0.000 1.120 159 K CA 0.522 56.882 56.287 0.121 0.000 1.115 159 K CB -0.041 32.519 32.500 0.100 0.000 0.971 159 K HN 1.214 nan 8.250 nan 0.000 0.400 160 G N 0.609 109.483 108.800 0.124 0.000 2.428 160 G HA2 0.221 4.181 3.960 -0.000 0.000 0.304 160 G HA3 0.221 4.181 3.960 -0.000 0.000 0.304 160 G C -1.334 173.533 174.900 -0.055 0.000 1.303 160 G CA -0.989 44.115 45.100 0.008 0.000 0.825 160 G HN 0.166 nan 8.290 nan 0.000 0.484 161 V N 1.862 121.693 119.914 -0.138 0.000 2.153 161 V HA 0.264 4.384 4.120 -0.000 0.000 0.250 161 V C 1.027 176.999 176.094 -0.203 0.000 1.334 161 V CA -0.192 62.009 62.300 -0.165 0.000 1.249 161 V CB -0.961 30.746 31.823 -0.193 0.000 1.371 161 V HN 0.704 nan 8.190 nan 0.000 0.498 162 R N 2.188 122.606 120.500 -0.136 0.000 2.459 162 R HA 0.473 4.813 4.340 -0.000 0.000 0.281 162 R C -0.633 175.581 176.300 -0.143 0.000 1.050 162 R CA -0.694 55.328 56.100 -0.130 0.000 1.055 162 R CB 0.714 30.999 30.300 -0.025 0.000 1.045 162 R HN 0.313 nan 8.270 nan 0.000 0.495 163 Y N 0.942 121.242 120.300 0.000 0.000 2.385 163 Y HA 0.059 4.609 4.550 -0.000 0.000 0.346 163 Y C 1.796 177.699 175.900 0.005 0.000 1.270 163 Y CA 0.804 58.904 58.100 0.000 0.000 1.472 163 Y CB 0.549 39.008 38.460 -0.002 0.000 1.354 163 Y HN 0.919 nan 8.280 nan 0.000 0.611 164 A N 0.919 123.853 122.820 0.190 0.000 1.873 164 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 164 A C 1.713 179.349 177.584 0.087 0.000 1.193 164 A CA 2.329 54.428 52.037 0.104 0.000 0.629 164 A CB -0.562 18.490 19.000 0.087 0.000 0.826 164 A HN 0.842 nan 8.150 nan 0.000 0.447 165 D N -0.512 119.944 120.400 0.092 0.000 2.340 165 D HA 0.022 4.662 4.640 -0.000 0.000 0.220 165 D C 0.374 176.716 176.300 0.070 0.000 1.039 165 D CA 0.010 54.046 54.000 0.061 0.000 0.866 165 D CB -0.122 40.699 40.800 0.035 0.000 0.913 165 D HN 0.662 nan 8.370 nan 0.000 0.523 166 E N 1.746 122.016 120.200 0.116 0.000 2.175 166 E HA -0.045 4.305 4.350 -0.000 0.000 0.247 166 E C -0.159 176.479 176.600 0.064 0.000 1.259 166 E CA -0.126 56.344 56.400 0.117 0.000 0.969 166 E CB 0.238 30.032 29.700 0.157 0.000 1.051 166 E HN -0.156 nan 8.360 nan 0.000 0.448 167 V N 6.359 126.300 119.914 0.046 0.000 2.390 167 V HA 0.091 4.211 4.120 -0.000 0.000 0.260 167 V C -0.397 175.710 176.094 0.022 0.000 1.043 167 V CA -0.016 62.300 62.300 0.027 0.000 1.047 167 V CB 0.897 32.731 31.823 0.017 0.000 1.066 167 V HN 0.396 nan 8.190 nan 0.000 0.481 168 V N 8.681 128.605 119.914 0.017 0.000 2.495 168 V HA 0.646 4.766 4.120 -0.000 0.000 0.298 168 V C 0.309 176.399 176.094 -0.007 0.000 1.031 168 V CA -0.912 61.392 62.300 0.007 0.000 0.871 168 V CB 1.767 33.597 31.823 0.011 0.000 0.988 168 V HN 0.867 nan 8.190 nan 0.000 0.432 169 R N 4.200 124.689 120.500 -0.019 0.000 4.138 169 R HA 0.164 4.504 4.340 -0.000 0.000 0.206 169 R C 1.562 177.829 176.300 -0.056 0.000 1.667 169 R CA 0.577 56.657 56.100 -0.033 0.000 1.481 169 R CB -0.262 30.016 30.300 -0.038 0.000 1.388 169 R HN 1.013 nan 8.270 nan 0.000 0.776 170 T N -2.287 112.241 114.554 -0.043 0.000 3.077 170 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 170 T C 0.914 175.563 174.700 -0.085 0.000 1.146 170 T CA 0.502 62.569 62.100 -0.055 0.000 1.091 170 T CB 0.070 68.930 68.868 -0.014 0.000 0.892 170 T HN 0.172 nan 8.240 nan 0.000 0.533 171 K N 2.197 122.554 120.400 -0.071 0.000 2.165 171 K HA 0.061 4.381 4.320 -0.000 0.000 0.270 171 K C -0.586 175.939 176.600 -0.123 0.000 1.091 171 K CA 0.367 56.613 56.287 -0.070 0.000 1.019 171 K CB -0.010 32.463 32.500 -0.045 0.000 1.101 171 K HN 0.458 nan 8.250 nan 0.000 0.397 172 E N 1.762 121.857 120.200 -0.175 0.000 2.347 172 E HA 0.508 4.858 4.350 -0.000 0.000 0.285 172 E C -1.449 175.049 176.600 -0.171 0.000 0.925 172 E CA -0.668 55.551 56.400 -0.302 0.000 0.779 172 E CB 2.000 31.271 29.700 -0.715 0.000 1.233 172 E HN 0.608 nan 8.360 nan 0.000 0.414 173 A N 1.942 124.757 122.820 -0.009 0.000 2.428 173 A HA 0.669 4.989 4.320 -0.000 0.000 0.304 173 A C -1.293 176.371 177.584 0.132 0.000 1.085 173 A CA -0.485 51.646 52.037 0.156 0.000 0.605 173 A CB 0.490 19.550 19.000 0.100 0.000 1.393 173 A HN 0.507 nan 8.150 nan 0.000 0.541 174 K N -1.320 119.148 120.400 0.112 0.000 1.009 174 K HA -0.085 4.235 4.320 -0.000 0.000 0.792 174 K C -0.413 176.229 176.600 0.069 0.000 2.000 174 K CA 1.253 57.583 56.287 0.072 0.000 1.316 174 K CB -0.569 31.959 32.500 0.047 0.000 2.454 174 K HN 0.831 nan 8.250 nan 0.000 0.347 175 K N 1.477 121.903 120.400 0.044 0.000 2.400 175 K HA 0.502 4.822 4.320 -0.000 0.000 0.246 175 K C -0.687 175.930 176.600 0.028 0.000 0.995 175 K CA -0.589 55.718 56.287 0.034 0.000 0.840 175 K CB 1.570 34.084 32.500 0.023 0.000 1.293 175 K HN 0.571 nan 8.250 nan 0.000 0.445 176 K N 0.000 120.414 120.400 0.024 0.000 2.780 176 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 176 K CA 0.000 56.298 56.287 0.019 0.000 0.838 176 K CB 0.000 32.509 32.500 0.015 0.000 1.064 176 K HN 0.000 nan 8.250 nan 0.000 0.543