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 1hkd_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP N 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.721 174.700 0.036 0.000 1.109 1 T CA 0.000 62.115 62.100 0.026 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 E N 1.938 122.161 120.200 0.039 0.000 2.244 2 E HA 0.577 4.926 4.350 -0.002 0.000 0.260 2 E C -0.530 176.109 176.600 0.065 0.000 0.884 2 E CA -0.933 55.503 56.400 0.061 0.000 0.777 2 E CB 1.980 31.735 29.700 0.092 0.000 1.197 2 E HN 0.661 nan 8.360 nan 0.000 0.416 3 T N -0.358 114.235 114.554 0.066 0.000 2.908 3 T HA 0.648 4.997 4.350 -0.002 0.000 0.290 3 T C -0.186 174.561 174.700 0.079 0.000 1.034 3 T CA -0.618 61.522 62.100 0.068 0.000 1.010 3 T CB 1.908 70.807 68.868 0.052 0.000 1.068 3 T HN 0.165 nan 8.240 nan 0.000 0.481 4 T N 2.164 116.767 114.554 0.082 0.000 2.881 4 T HA 0.719 5.068 4.350 -0.002 0.000 0.290 4 T C -0.945 173.790 174.700 0.059 0.000 1.000 4 T CA -0.677 61.484 62.100 0.101 0.000 0.978 4 T CB 1.645 70.593 68.868 0.134 0.000 0.997 4 T HN 0.837 nan 8.240 nan 0.000 0.443 5 S N 2.150 117.891 115.700 0.068 0.000 2.579 5 S HA 0.928 5.397 4.470 -0.002 0.000 0.272 5 S C -1.388 173.257 174.600 0.074 0.000 1.141 5 S CA -1.038 57.148 58.200 -0.023 0.000 0.843 5 S CB 1.573 64.757 63.200 -0.028 0.000 1.122 5 S HN 0.819 nan 8.310 nan 0.000 0.468 6 F N -0.086 119.788 119.950 -0.126 0.000 2.744 6 F HA 0.842 5.369 4.527 -0.001 0.000 0.311 6 F C -2.375 173.363 175.800 -0.103 0.000 1.144 6 F CA -1.252 56.672 58.000 -0.127 0.000 0.938 6 F CB 0.924 39.778 39.000 -0.244 0.000 1.292 6 F HN 0.593 nan 8.300 nan 0.000 0.444 7 L N 3.330 124.657 121.223 0.173 0.000 2.464 7 L HA 0.797 5.135 4.340 -0.002 0.000 0.266 7 L C -1.939 174.992 176.870 0.102 0.000 0.965 7 L CA -0.643 54.237 54.840 0.067 0.000 0.833 7 L CB 2.080 44.135 42.059 -0.007 0.000 1.296 7 L HN 0.731 nan 8.230 nan 0.000 0.405 8 I N 4.361 124.955 120.570 0.040 0.000 2.497 8 I HA 0.303 4.472 4.170 -0.002 0.000 0.284 8 I C 0.597 176.568 176.117 -0.243 0.000 1.060 8 I CA -0.117 61.090 61.300 -0.154 0.000 1.071 8 I CB 2.166 39.981 38.000 -0.309 0.000 1.216 8 I HN 0.783 nan 8.210 nan 0.000 0.442 9 T N 0.693 115.137 114.554 -0.183 0.000 3.044 9 T HA 0.159 4.508 4.350 -0.002 0.000 0.250 9 T C 0.564 175.182 174.700 -0.137 0.000 1.081 9 T CA 0.174 62.202 62.100 -0.119 0.000 1.040 9 T CB 0.296 69.133 68.868 -0.051 0.000 0.962 9 T HN 0.396 nan 8.240 nan 0.000 0.506 10 K N 0.642 120.906 120.400 -0.226 0.000 2.535 10 K HA 0.379 4.697 4.320 -0.002 0.000 0.250 10 K C -2.015 174.449 176.600 -0.226 0.000 0.948 10 K CA -0.830 55.380 56.287 -0.129 0.000 0.796 10 K CB 1.284 33.760 32.500 -0.040 0.000 1.216 10 K HN 0.136 nan 8.250 nan 0.000 0.432 11 F N 1.404 121.388 119.950 0.056 0.000 2.396 11 F HA 0.314 4.840 4.527 -0.001 0.000 0.343 11 F C 0.990 176.820 175.800 0.050 0.000 1.104 11 F CA 0.070 58.109 58.000 0.064 0.000 1.161 11 F CB 1.630 40.670 39.000 0.068 0.000 1.146 11 F HN 0.306 nan 8.300 nan 0.000 0.522 12 S N 4.411 120.243 115.700 0.219 0.000 2.646 12 S HA 0.241 4.710 4.470 -0.002 0.000 0.276 12 S C -1.507 173.178 174.600 0.142 0.000 1.222 12 S CA -1.107 57.178 58.200 0.141 0.000 1.014 12 S CB 1.396 64.657 63.200 0.102 0.000 0.991 12 S HN 0.430 nan 8.310 nan 0.000 0.533 13 P HA -0.093 nan 4.420 nan 0.000 0.219 13 P C -0.001 177.333 177.300 0.058 0.000 1.146 13 P CA 1.346 64.486 63.100 0.067 0.000 0.808 13 P CB 0.036 31.769 31.700 0.054 0.000 0.779 14 D N -0.457 119.990 120.400 0.078 0.000 2.502 14 D HA 0.120 4.759 4.640 -0.002 0.000 0.301 14 D C -0.402 175.979 176.300 0.136 0.000 1.202 14 D CA -0.543 53.506 54.000 0.083 0.000 0.878 14 D CB -0.291 40.542 40.800 0.055 0.000 1.062 14 D HN -0.272 nan 8.370 nan 0.000 0.499 15 Q N 1.534 121.470 119.800 0.227 0.000 2.513 15 Q HA 0.106 4.445 4.340 -0.002 0.000 0.227 15 Q C 0.879 177.014 176.000 0.225 0.000 1.257 15 Q CA 0.347 56.306 55.803 0.260 0.000 0.915 15 Q CB 0.494 29.476 28.738 0.406 0.000 1.507 15 Q HN 0.422 nan 8.270 nan 0.000 0.543 16 Q N 1.335 121.206 119.800 0.118 0.000 2.364 16 Q HA -0.119 4.219 4.340 -0.002 0.000 0.207 16 Q C 0.535 176.517 176.000 -0.030 0.000 0.970 16 Q CA 1.034 56.872 55.803 0.059 0.000 0.888 16 Q CB 0.204 28.961 28.738 0.031 0.000 0.951 16 Q HN 0.678 nan 8.270 nan 0.000 0.469 17 N N -0.264 118.400 118.700 -0.061 0.000 2.314 17 N HA 0.038 4.777 4.740 -0.002 0.000 0.200 17 N C -0.538 174.787 175.510 -0.308 0.000 1.135 17 N CA 0.178 53.102 53.050 -0.210 0.000 0.835 17 N CB 0.269 38.639 38.487 -0.194 0.000 0.989 17 N HN 0.009 nan 8.380 nan 0.000 0.478 18 L N 0.532 121.616 121.223 -0.232 0.000 2.354 18 L HA 0.564 4.903 4.340 -0.002 0.000 0.269 18 L C -0.300 176.251 176.870 -0.532 0.000 1.005 18 L CA -0.922 53.671 54.840 -0.412 0.000 0.819 18 L CB 2.101 43.856 42.059 -0.506 0.000 1.311 18 L HN -0.003 nan 8.230 nan 0.000 0.423 19 I N 2.253 122.493 120.570 -0.551 0.000 2.378 19 I HA 0.367 4.536 4.170 -0.002 0.000 0.291 19 I C -0.997 174.826 176.117 -0.490 0.000 0.992 19 I CA -0.364 60.707 61.300 -0.382 0.000 1.154 19 I CB 1.065 38.939 38.000 -0.211 0.000 1.315 19 I HN 0.304 nan 8.210 nan 0.000 0.448 20 F N 4.495 124.443 119.950 -0.004 0.000 2.422 20 F HA 0.545 5.070 4.527 -0.002 0.000 0.333 20 F C 0.263 176.070 175.800 0.011 0.000 1.095 20 F CA -0.479 57.530 58.000 0.014 0.000 1.038 20 F CB 1.275 40.295 39.000 0.034 0.000 1.156 20 F HN 0.353 nan 8.300 nan 0.000 0.483 21 Q N 0.961 120.873 119.800 0.186 0.000 2.421 21 Q HA 0.598 4.936 4.340 -0.002 0.000 0.280 21 Q C 0.306 176.367 176.000 0.102 0.000 1.085 21 Q CA -0.630 55.234 55.803 0.103 0.000 0.807 21 Q CB 2.681 31.448 28.738 0.048 0.000 1.405 21 Q HN 0.914 nan 8.270 nan 0.000 0.419 22 G N 1.946 110.783 108.800 0.062 0.000 2.574 22 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.286 22 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.286 22 G C -0.222 174.718 174.900 0.066 0.000 1.212 22 G CA 0.363 45.493 45.100 0.051 0.000 0.979 22 G HN 0.734 nan 8.290 nan 0.000 0.557 23 D N 2.085 122.531 120.400 0.077 0.000 2.358 23 D HA 0.354 4.992 4.640 -0.002 0.000 0.224 23 D C 1.319 177.726 176.300 0.179 0.000 1.123 23 D CA 0.839 54.889 54.000 0.083 0.000 0.833 23 D CB -0.310 40.529 40.800 0.065 0.000 0.946 23 D HN 0.739 nan 8.370 nan 0.000 0.505 24 G N 0.902 109.828 108.800 0.210 0.000 2.398 24 G HA2 0.355 4.314 3.960 -0.002 0.000 0.246 24 G HA3 0.355 4.314 3.960 -0.002 0.000 0.246 24 G C -0.444 174.615 174.900 0.266 0.000 1.289 24 G CA -0.003 45.271 45.100 0.290 0.000 0.869 24 G HN 0.251 nan 8.290 nan 0.000 0.543 25 Y N -1.080 119.153 120.300 -0.112 0.000 2.741 25 Y HA 0.652 5.201 4.550 -0.002 0.000 0.339 25 Y C -0.355 175.397 175.900 -0.247 0.000 1.226 25 Y CA -1.124 56.686 58.100 -0.482 0.000 1.072 25 Y CB 0.747 38.993 38.460 -0.357 0.000 1.331 25 Y HN 0.738 nan 8.280 nan 0.000 0.453 26 T N 0.095 114.382 114.554 -0.445 0.000 2.829 26 T HA 0.658 5.006 4.350 -0.002 0.000 0.282 26 T C -0.600 173.910 174.700 -0.316 0.000 0.990 26 T CA -0.348 61.550 62.100 -0.337 0.000 1.028 26 T CB 1.598 70.453 68.868 -0.021 0.000 0.951 26 T HN 1.016 nan 8.240 nan 0.000 0.460 27 T N 1.453 115.826 114.554 -0.302 0.000 2.982 27 T HA 0.397 4.746 4.350 -0.002 0.000 0.321 27 T C -1.070 173.602 174.700 -0.047 0.000 1.229 27 T CA -0.810 61.215 62.100 -0.125 0.000 1.044 27 T CB 0.704 69.498 68.868 -0.123 0.000 1.184 27 T HN 0.854 nan 8.240 nan 0.000 0.477 28 K N 3.148 123.556 120.400 0.014 0.000 3.278 28 K HA -0.210 4.109 4.320 -0.002 0.000 0.270 28 K C 0.043 176.675 176.600 0.053 0.000 0.955 28 K CA 0.897 57.203 56.287 0.032 0.000 0.723 28 K CB -0.970 31.545 32.500 0.026 0.000 1.382 28 K HN 0.824 nan 8.250 nan 0.000 0.461 29 E N -2.414 117.835 120.200 0.082 0.000 3.799 29 E HA -0.261 4.087 4.350 -0.002 0.000 0.320 29 E C -0.144 176.599 176.600 0.238 0.000 0.760 29 E CA 2.327 58.809 56.400 0.137 0.000 1.153 29 E CB -0.745 29.012 29.700 0.095 0.000 1.589 29 E HN 0.820 nan 8.360 nan 0.000 0.448 30 K N -0.255 120.235 120.400 0.150 0.000 2.350 30 K HA 0.640 4.959 4.320 -0.002 0.000 0.241 30 K C -0.639 175.860 176.600 -0.168 0.000 0.994 30 K CA -1.223 55.131 56.287 0.111 0.000 0.839 30 K CB 1.844 34.370 32.500 0.042 0.000 1.244 30 K HN -0.008 nan 8.250 nan 0.000 0.443 31 L N 1.289 122.234 121.223 -0.462 0.000 2.255 31 L HA 0.325 4.664 4.340 -0.002 0.000 0.289 31 L C -1.104 175.581 176.870 -0.308 0.000 1.046 31 L CA 0.378 54.869 54.840 -0.583 0.000 0.816 31 L CB 1.252 42.690 42.059 -1.034 0.000 1.197 31 L HN 0.725 nan 8.230 nan 0.000 0.427 32 T N 6.641 120.999 114.554 -0.327 0.000 2.733 32 T HA 0.281 4.630 4.350 -0.002 0.000 0.294 32 T C 1.226 175.901 174.700 -0.043 0.000 0.956 32 T CA -0.467 61.509 62.100 -0.207 0.000 0.987 32 T CB 1.003 69.663 68.868 -0.346 0.000 0.920 32 T HN 0.408 nan 8.240 nan 0.000 0.470 33 L N 2.969 124.219 121.223 0.046 0.000 2.102 33 L HA 0.189 4.527 4.340 -0.002 0.000 0.202 33 L C 1.642 178.592 176.870 0.134 0.000 1.076 33 L CA 1.316 56.228 54.840 0.120 0.000 0.761 33 L CB -1.197 40.966 42.059 0.172 0.000 0.921 33 L HN 0.769 nan 8.230 nan 0.000 0.444 34 T N -2.803 111.825 114.554 0.123 0.000 2.883 34 T HA 0.469 4.817 4.350 -0.002 0.000 0.301 34 T C -0.325 174.443 174.700 0.113 0.000 1.158 34 T CA -0.865 61.308 62.100 0.122 0.000 1.007 34 T CB 2.802 71.735 68.868 0.109 0.000 1.186 34 T HN -0.075 nan 8.240 nan 0.000 0.499 35 K N 0.301 120.767 120.400 0.111 0.000 2.177 35 K HA 0.707 5.026 4.320 -0.002 0.000 0.238 35 K C 0.441 177.087 176.600 0.077 0.000 1.015 35 K CA -0.947 55.398 56.287 0.096 0.000 0.922 35 K CB 0.951 33.510 32.500 0.099 0.000 1.127 35 K HN 0.761 nan 8.250 nan 0.000 0.469 36 A N 1.527 124.388 122.820 0.068 0.000 3.046 36 A HA 0.192 4.511 4.320 -0.002 0.000 0.259 36 A C 0.084 177.698 177.584 0.049 0.000 1.843 36 A CA -0.247 51.826 52.037 0.060 0.000 1.451 36 A CB -1.435 17.599 19.000 0.056 0.000 1.025 36 A HN 0.393 nan 8.150 nan 0.000 0.625 37 V N -2.474 117.468 119.914 0.048 0.000 3.113 37 V HA 0.641 4.760 4.120 -0.002 0.000 0.316 37 V C -0.160 175.951 176.094 0.029 0.000 1.125 37 V CA -1.387 60.934 62.300 0.035 0.000 1.026 37 V CB 1.479 33.321 31.823 0.032 0.000 1.080 37 V HN 0.389 nan 8.190 nan 0.000 0.444 38 K N 0.644 121.056 120.400 0.019 0.000 2.118 38 K HA 0.402 4.720 4.320 -0.002 0.000 0.264 38 K C 0.160 176.765 176.600 0.010 0.000 1.000 38 K CA 0.082 56.375 56.287 0.010 0.000 0.929 38 K CB 0.255 32.758 32.500 0.005 0.000 1.021 38 K HN 0.952 nan 8.250 nan 0.000 0.463 39 N N 0.929 119.631 118.700 0.002 0.000 2.669 39 N HA -0.230 4.509 4.740 -0.002 0.000 0.266 39 N C -1.292 174.228 175.510 0.016 0.000 1.024 39 N CA 1.096 54.150 53.050 0.007 0.000 0.766 39 N CB -0.589 37.901 38.487 0.005 0.000 0.898 39 N HN 0.525 nan 8.380 nan 0.000 0.548 40 T N -1.330 113.239 114.554 0.025 0.000 2.838 40 T HA 0.801 5.150 4.350 -0.002 0.000 0.292 40 T C -1.483 173.241 174.700 0.040 0.000 1.113 40 T CA -0.520 61.598 62.100 0.031 0.000 1.008 40 T CB 1.849 70.738 68.868 0.036 0.000 1.259 40 T HN 0.142 nan 8.240 nan 0.000 0.520 41 V N 0.556 120.494 119.914 0.040 0.000 2.932 41 V HA 0.942 5.061 4.120 -0.002 0.000 0.307 41 V C -0.673 175.455 176.094 0.057 0.000 1.147 41 V CA 0.209 62.534 62.300 0.043 0.000 0.951 41 V CB 1.809 33.642 31.823 0.017 0.000 1.031 41 V HN 1.232 nan 8.190 nan 0.000 0.426 42 G N 5.497 114.341 108.800 0.073 0.000 2.740 42 G HA2 0.752 4.711 3.960 -0.002 0.000 0.296 42 G HA3 0.752 4.711 3.960 -0.002 0.000 0.296 42 G C -1.499 173.462 174.900 0.101 0.000 1.439 42 G CA -0.836 44.325 45.100 0.102 0.000 1.066 42 G HN 0.805 nan 8.290 nan 0.000 0.527 43 R N 0.255 120.821 120.500 0.109 0.000 2.795 43 R HA 0.841 5.179 4.340 -0.002 0.000 0.275 43 R C -1.075 175.280 176.300 0.092 0.000 0.981 43 R CA -1.034 55.131 56.100 0.108 0.000 0.917 43 R CB 2.729 33.086 30.300 0.095 0.000 1.202 43 R HN 0.779 nan 8.270 nan 0.000 0.469 44 A N 2.746 125.579 122.820 0.022 0.000 2.408 44 A HA 0.638 4.957 4.320 -0.002 0.000 0.295 44 A C -1.148 176.328 177.584 -0.181 0.000 1.040 44 A CA -0.692 51.259 52.037 -0.142 0.000 0.707 44 A CB 1.081 20.000 19.000 -0.136 0.000 1.235 44 A HN 0.546 nan 8.150 nan 0.000 0.418 45 L N 1.238 122.316 121.223 -0.242 0.000 2.341 45 L HA 0.498 4.836 4.340 -0.002 0.000 0.267 45 L C -0.387 176.374 176.870 -0.181 0.000 1.009 45 L CA -0.915 53.800 54.840 -0.209 0.000 0.819 45 L CB 1.741 43.696 42.059 -0.175 0.000 1.323 45 L HN 0.782 nan 8.230 nan 0.000 0.425 46 Y N 0.595 120.750 120.300 -0.242 0.000 2.442 46 Y HA -0.048 4.501 4.550 -0.001 0.000 0.330 46 Y C 1.668 177.431 175.900 -0.227 0.000 1.129 46 Y CA 0.402 58.334 58.100 -0.280 0.000 1.365 46 Y CB 1.512 39.817 38.460 -0.258 0.000 1.233 46 Y HN 0.830 nan 8.280 nan 0.000 0.529 47 S N 2.124 117.383 115.700 -0.734 0.000 2.383 47 S HA -0.156 4.312 4.470 -0.002 0.000 0.229 47 S C 1.025 175.373 174.600 -0.421 0.000 1.030 47 S CA 0.857 58.752 58.200 -0.508 0.000 1.002 47 S CB -0.444 62.487 63.200 -0.449 0.000 0.829 47 S HN 0.558 nan 8.310 nan 0.000 0.467 48 S N 3.201 118.553 115.700 -0.581 0.000 2.523 48 S HA 0.467 4.936 4.470 -0.002 0.000 0.275 48 S C -2.670 171.909 174.600 -0.034 0.000 1.281 48 S CA -1.647 56.420 58.200 -0.223 0.000 1.050 48 S CB 0.154 63.286 63.200 -0.114 0.000 0.937 48 S HN 0.205 nan 8.310 nan 0.000 0.492 49 P HA 0.206 nan 4.420 nan 0.000 0.268 49 P C -0.844 176.471 177.300 0.024 0.000 1.205 49 P CA -0.238 62.845 63.100 -0.027 0.000 0.771 49 P CB 0.283 31.943 31.700 -0.066 0.000 0.858 50 I N 2.104 122.692 120.570 0.030 0.000 2.404 50 I HA 0.189 4.358 4.170 -0.002 0.000 0.293 50 I C 0.494 176.663 176.117 0.086 0.000 0.992 50 I CA -0.442 60.899 61.300 0.068 0.000 1.149 50 I CB 0.865 38.890 38.000 0.043 0.000 1.315 50 I HN 0.464 nan 8.210 nan 0.000 0.446 51 H N 5.066 124.136 119.070 0.001 0.000 2.969 51 H HA 0.172 4.727 4.556 -0.002 0.000 0.269 51 H C 0.736 176.079 175.328 0.026 0.000 1.223 51 H CA -0.316 55.722 56.048 -0.016 0.000 1.400 51 H CB 1.130 30.885 29.762 -0.012 0.000 1.500 51 H HN 0.549 nan 8.280 nan 0.000 0.486 52 I N 6.032 126.715 120.570 0.188 0.000 2.400 52 I HA -0.013 4.156 4.170 -0.002 0.000 0.248 52 I C 0.041 176.324 176.117 0.277 0.000 1.109 52 I CA 0.506 61.919 61.300 0.188 0.000 1.425 52 I CB 0.242 38.347 38.000 0.175 0.000 1.094 52 I HN 0.553 nan 8.210 nan 0.000 0.425 53 W N -0.548 120.780 121.300 0.045 0.000 3.118 53 W HA 0.498 5.156 4.660 -0.003 0.000 0.328 53 W C -1.785 174.729 176.519 -0.008 0.000 1.239 53 W CA -1.123 56.222 57.345 -0.000 0.000 1.176 53 W CB 0.536 30.020 29.460 0.040 0.000 1.433 53 W HN -0.131 nan 8.180 nan 0.000 0.562 54 D N 1.526 122.017 120.400 0.153 0.000 2.492 54 D HA 0.287 4.926 4.640 -0.002 0.000 0.248 54 D C 1.173 177.578 176.300 0.175 0.000 1.101 54 D CA -0.457 53.540 54.000 -0.004 0.000 0.840 54 D CB 1.724 42.489 40.800 -0.058 0.000 1.209 54 D HN 0.410 nan 8.370 nan 0.000 0.524 55 R N 3.047 123.544 120.500 -0.005 0.000 2.115 55 R HA -0.001 4.337 4.340 -0.002 0.000 0.230 55 R C 1.271 177.663 176.300 0.153 0.000 1.111 55 R CA 1.213 57.434 56.100 0.202 0.000 0.976 55 R CB -0.493 29.849 30.300 0.070 0.000 0.870 55 R HN 0.432 nan 8.270 nan 0.000 0.445 56 E N 0.584 120.833 120.200 0.081 0.000 2.023 56 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 56 E C 1.907 178.553 176.600 0.077 0.000 1.003 56 E CA 2.144 58.584 56.400 0.067 0.000 0.809 56 E CB -0.208 29.519 29.700 0.045 0.000 0.755 56 E HN 0.681 nan 8.360 nan 0.000 0.449 57 T N -3.302 111.300 114.554 0.079 0.000 2.978 57 T HA 0.170 4.519 4.350 -0.002 0.000 0.262 57 T C 1.656 176.415 174.700 0.099 0.000 1.063 57 T CA 0.853 62.997 62.100 0.073 0.000 1.140 57 T CB 0.435 69.336 68.868 0.055 0.000 0.886 57 T HN 0.381 nan 8.240 nan 0.000 0.470 58 G N 1.595 110.488 108.800 0.156 0.000 2.175 58 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.244 58 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.244 58 G C -0.030 174.971 174.900 0.168 0.000 0.982 58 G CA -0.128 45.082 45.100 0.183 0.000 0.641 58 G HN 0.628 nan 8.290 nan 0.000 0.527 59 N N 0.104 118.890 118.700 0.143 0.000 2.479 59 N HA 0.448 5.187 4.740 -0.002 0.000 0.257 59 N C 0.202 175.820 175.510 0.180 0.000 1.232 59 N CA 0.438 53.560 53.050 0.121 0.000 0.920 59 N CB 1.637 40.168 38.487 0.073 0.000 1.105 59 N HN 0.255 nan 8.380 nan 0.000 0.444 60 V N 0.335 120.350 119.914 0.168 0.000 2.769 60 V HA 0.617 4.736 4.120 -0.002 0.000 0.312 60 V C 0.229 176.456 176.094 0.220 0.000 1.061 60 V CA -1.201 61.239 62.300 0.232 0.000 0.931 60 V CB 1.679 33.643 31.823 0.235 0.000 1.010 60 V HN 0.772 nan 8.190 nan 0.000 0.433 61 A N 3.139 126.111 122.820 0.254 0.000 2.371 61 A HA 0.524 4.843 4.320 -0.002 0.000 0.257 61 A C 0.059 177.857 177.584 0.356 0.000 1.089 61 A CA -0.275 51.913 52.037 0.252 0.000 0.794 61 A CB -0.119 19.023 19.000 0.236 0.000 1.029 61 A HN 0.939 nan 8.150 nan 0.000 0.488 62 N N -0.194 118.658 118.700 0.254 0.000 2.509 62 N HA 0.657 5.396 4.740 -0.002 0.000 0.287 62 N C -0.843 174.839 175.510 0.287 0.000 1.121 62 N CA -0.051 53.123 53.050 0.206 0.000 0.977 62 N CB 1.125 39.655 38.487 0.073 0.000 1.167 62 N HN 0.634 nan 8.380 nan 0.000 0.476 63 F N -0.577 119.481 119.950 0.179 0.000 2.654 63 F HA 0.750 5.275 4.527 -0.003 0.000 0.308 63 F C -1.626 174.220 175.800 0.077 0.000 1.108 63 F CA -1.122 56.943 58.000 0.109 0.000 0.957 63 F CB 0.771 39.840 39.000 0.116 0.000 1.309 63 F HN 0.205 nan 8.300 nan 0.000 0.446 64 V N 1.207 121.275 119.914 0.258 0.000 2.888 64 V HA 0.827 4.946 4.120 -0.002 0.000 0.309 64 V C -1.571 174.579 176.094 0.094 0.000 1.114 64 V CA 0.104 62.465 62.300 0.102 0.000 0.940 64 V CB 2.127 33.944 31.823 -0.010 0.000 1.021 64 V HN 1.283 nan 8.190 nan 0.000 0.426 65 T N 4.111 118.677 114.554 0.019 0.000 2.912 65 T HA 0.715 5.063 4.350 -0.002 0.000 0.299 65 T C -1.017 173.625 174.700 -0.097 0.000 1.052 65 T CA -0.218 61.836 62.100 -0.078 0.000 0.996 65 T CB 1.602 70.358 68.868 -0.186 0.000 1.070 65 T HN 0.863 nan 8.240 nan 0.000 0.465 66 S N 3.132 118.790 115.700 -0.068 0.000 2.521 66 S HA 0.916 5.385 4.470 -0.002 0.000 0.295 66 S C -1.364 173.267 174.600 0.051 0.000 1.098 66 S CA -0.668 57.460 58.200 -0.120 0.000 0.999 66 S CB 0.789 63.924 63.200 -0.107 0.000 1.034 66 S HN 0.686 nan 8.310 nan 0.000 0.483 67 F N -1.225 118.720 119.950 -0.007 0.000 2.693 67 F HA 0.742 5.268 4.527 -0.002 0.000 0.309 67 F C -0.822 175.019 175.800 0.067 0.000 1.129 67 F CA -0.848 57.191 58.000 0.065 0.000 0.948 67 F CB 1.031 40.113 39.000 0.136 0.000 1.315 67 F HN 0.294 nan 8.300 nan 0.000 0.447 68 T N 3.030 117.762 114.554 0.296 0.000 2.786 68 T HA 0.642 4.991 4.350 -0.002 0.000 0.283 68 T C -1.127 173.717 174.700 0.240 0.000 0.992 68 T CA -0.418 61.764 62.100 0.136 0.000 0.954 68 T CB 0.768 69.668 68.868 0.053 0.000 0.934 68 T HN 0.641 nan 8.240 nan 0.000 0.440 69 F N 1.624 121.559 119.950 -0.024 0.000 2.593 69 F HA 0.945 5.470 4.527 -0.003 0.000 0.320 69 F C -1.396 174.323 175.800 -0.135 0.000 1.060 69 F CA -1.264 56.638 58.000 -0.163 0.000 0.940 69 F CB 1.199 39.886 39.000 -0.522 0.000 1.268 69 F HN 0.256 nan 8.300 nan 0.000 0.475 70 V N 3.273 123.162 119.914 -0.042 0.000 2.760 70 V HA 0.449 4.568 4.120 -0.002 0.000 0.309 70 V C -0.532 175.618 176.094 0.094 0.000 1.077 70 V CA -0.776 61.489 62.300 -0.059 0.000 0.910 70 V CB 1.943 33.756 31.823 -0.015 0.000 1.008 70 V HN 0.769 nan 8.190 nan 0.000 0.424 71 I N 4.110 124.760 120.570 0.133 0.000 2.382 71 I HA 0.441 4.609 4.170 -0.002 0.000 0.286 71 I C -0.461 175.725 176.117 0.116 0.000 1.002 71 I CA -0.370 61.042 61.300 0.185 0.000 1.135 71 I CB 1.465 39.654 38.000 0.314 0.000 1.288 71 I HN 0.562 nan 8.210 nan 0.000 0.448 72 N N 6.160 124.917 118.700 0.094 0.000 2.564 72 N HA 0.518 5.257 4.740 -0.002 0.000 0.248 72 N C -0.732 174.822 175.510 0.074 0.000 0.986 72 N CA -0.194 52.898 53.050 0.069 0.000 0.921 72 N CB 2.243 40.762 38.487 0.054 0.000 1.136 72 N HN 0.625 nan 8.380 nan 0.000 0.509 73 A N 3.023 125.886 122.820 0.072 0.000 2.306 73 A HA 0.588 4.907 4.320 -0.002 0.000 0.330 73 A C -1.241 176.383 177.584 0.066 0.000 1.146 73 A CA -1.313 50.769 52.037 0.075 0.000 0.827 73 A CB 0.984 20.034 19.000 0.082 0.000 1.178 73 A HN 0.342 nan 8.150 nan 0.000 0.490 74 P HA -0.092 nan 4.420 nan 0.000 0.217 74 P C 0.012 177.353 177.300 0.068 0.000 1.150 74 P CA 1.059 64.193 63.100 0.058 0.000 0.832 74 P CB 0.173 31.906 31.700 0.054 0.000 0.787 75 N N -0.555 118.199 118.700 0.089 0.000 2.258 75 N HA 0.080 4.819 4.740 -0.002 0.000 0.299 75 N C 0.425 176.037 175.510 0.170 0.000 1.047 75 N CA -0.234 52.894 53.050 0.129 0.000 0.814 75 N CB 1.936 40.498 38.487 0.125 0.000 1.413 75 N HN -0.265 nan 8.380 nan 0.000 0.478 76 S N 2.792 118.641 115.700 0.249 0.000 2.603 76 S HA -0.015 4.454 4.470 -0.002 0.000 0.229 76 S C 0.186 174.741 174.600 -0.074 0.000 0.972 76 S CA 0.806 59.081 58.200 0.125 0.000 0.935 76 S CB -0.176 63.100 63.200 0.128 0.000 0.769 76 S HN 0.615 nan 8.310 nan 0.000 0.536 77 Y N 0.463 120.772 120.300 0.015 0.000 2.430 77 Y HA 0.422 4.971 4.550 -0.002 0.000 0.254 77 Y C 0.470 176.405 175.900 0.059 0.000 1.088 77 Y CA -0.814 57.299 58.100 0.022 0.000 1.267 77 Y CB -0.229 38.237 38.460 0.010 0.000 1.204 77 Y HN 0.267 nan 8.280 nan 0.000 0.515 78 N N 0.891 119.714 118.700 0.205 0.000 3.194 78 N HA 0.413 5.152 4.740 -0.002 0.000 0.271 78 N C -1.381 174.219 175.510 0.150 0.000 1.308 78 N CA -0.058 53.096 53.050 0.173 0.000 1.042 78 N CB 1.035 39.606 38.487 0.140 0.000 1.310 78 N HN -0.174 nan 8.380 nan 0.000 0.502 79 V N 0.642 120.657 119.914 0.169 0.000 2.715 79 V HA 0.959 5.078 4.120 -0.002 0.000 0.310 79 V C -0.117 176.113 176.094 0.227 0.000 1.054 79 V CA -0.842 61.553 62.300 0.158 0.000 0.928 79 V CB 1.580 33.471 31.823 0.115 0.000 1.007 79 V HN 0.431 nan 8.190 nan 0.000 0.437 80 A N 2.003 124.921 122.820 0.162 0.000 2.590 80 A HA 0.562 4.881 4.320 -0.002 0.000 0.294 80 A C -0.302 177.343 177.584 0.102 0.000 1.046 80 A CA -0.360 51.755 52.037 0.130 0.000 0.684 80 A CB 1.408 20.328 19.000 -0.133 0.000 1.279 80 A HN 0.693 nan 8.150 nan 0.000 0.415 81 D N -0.174 120.299 120.400 0.122 0.000 2.394 81 D HA 0.403 5.042 4.640 -0.002 0.000 0.226 81 D C 0.919 177.374 176.300 0.259 0.000 0.990 81 D CA 1.808 55.909 54.000 0.168 0.000 0.902 81 D CB 1.221 42.097 40.800 0.128 0.000 1.038 81 D HN 1.245 nan 8.370 nan 0.000 0.499 82 G N 0.082 109.035 108.800 0.254 0.000 2.345 82 G HA2 0.277 4.236 3.960 -0.002 0.000 0.285 82 G HA3 0.277 4.236 3.960 -0.002 0.000 0.285 82 G C -2.154 172.958 174.900 0.353 0.000 1.297 82 G CA -0.810 44.490 45.100 0.334 0.000 0.875 82 G HN 0.080 nan 8.290 nan 0.000 0.506 83 F N 0.799 120.857 119.950 0.179 0.000 2.588 83 F HA 0.817 5.343 4.527 -0.003 0.000 0.310 83 F C -0.066 175.844 175.800 0.182 0.000 1.082 83 F CA 0.280 58.339 58.000 0.099 0.000 0.929 83 F CB 2.498 41.453 39.000 -0.075 0.000 1.254 83 F HN 1.042 nan 8.300 nan 0.000 0.455 84 T N 2.090 116.274 114.554 -0.617 0.000 2.896 84 T HA 0.608 4.957 4.350 -0.002 0.000 0.297 84 T C -1.656 172.729 174.700 -0.525 0.000 1.108 84 T CA -0.630 61.244 62.100 -0.377 0.000 1.004 84 T CB 1.635 70.445 68.868 -0.096 0.000 1.159 84 T HN 0.678 nan 8.240 nan 0.000 0.499 85 F N 3.683 123.480 119.950 -0.256 0.000 2.458 85 F HA 0.773 5.299 4.527 -0.002 0.000 0.336 85 F C -1.389 174.411 175.800 0.001 0.000 1.114 85 F CA -1.825 56.045 58.000 -0.217 0.000 0.987 85 F CB 1.087 40.065 39.000 -0.038 0.000 1.130 85 F HN 0.772 nan 8.300 nan 0.000 0.458 86 F N 4.761 124.093 119.950 -1.030 0.000 2.643 86 F HA 0.818 5.344 4.527 -0.001 0.000 0.314 86 F C -1.972 173.342 175.800 -0.810 0.000 1.096 86 F CA -1.706 55.856 58.000 -0.731 0.000 0.953 86 F CB 1.252 39.977 39.000 -0.460 0.000 1.345 86 F HN 0.282 nan 8.300 nan 0.000 0.468 87 I N 2.242 122.633 120.570 -0.298 0.000 2.447 87 I HA 0.797 4.966 4.170 -0.002 0.000 0.287 87 I C -0.428 175.680 176.117 -0.015 0.000 1.023 87 I CA -0.753 60.394 61.300 -0.256 0.000 1.083 87 I CB 1.535 39.420 38.000 -0.191 0.000 1.245 87 I HN 1.035 nan 8.210 nan 0.000 0.434 88 A N 6.625 129.447 122.820 0.004 0.000 2.583 88 A HA 0.919 5.237 4.320 -0.002 0.000 0.289 88 A C -2.852 174.733 177.584 0.001 0.000 1.151 88 A CA -1.379 50.682 52.037 0.040 0.000 0.695 88 A CB 0.905 19.975 19.000 0.115 0.000 1.290 88 A HN 0.433 nan 8.150 nan 0.000 0.419 89 P HA 0.235 nan 4.420 nan 0.000 0.269 89 P C 1.055 178.337 177.300 -0.029 0.000 1.217 89 P CA -0.309 62.780 63.100 -0.018 0.000 0.783 89 P CB 0.435 32.121 31.700 -0.023 0.000 0.898 90 V N 1.083 120.971 119.914 -0.043 0.000 2.380 90 V HA -0.240 3.879 4.120 -0.002 0.000 0.251 90 V C 1.355 177.419 176.094 -0.049 0.000 1.063 90 V CA 2.480 64.748 62.300 -0.053 0.000 1.055 90 V CB -1.238 30.546 31.823 -0.065 0.000 0.657 90 V HN 0.714 nan 8.190 nan 0.000 0.455 91 D N -0.784 119.589 120.400 -0.045 0.000 2.370 91 D HA 0.008 4.647 4.640 -0.002 0.000 0.230 91 D C 0.875 177.149 176.300 -0.042 0.000 1.143 91 D CA 0.076 54.050 54.000 -0.044 0.000 0.834 91 D CB -0.670 40.103 40.800 -0.044 0.000 0.944 91 D HN 0.324 nan 8.370 nan 0.000 0.504 92 T N 0.135 114.669 114.554 -0.034 0.000 2.933 92 T HA 0.110 4.459 4.350 -0.002 0.000 0.306 92 T C -0.069 174.601 174.700 -0.049 0.000 1.045 92 T CA 0.186 62.261 62.100 -0.041 0.000 1.143 92 T CB 0.376 69.249 68.868 0.007 0.000 1.003 92 T HN 0.126 nan 8.240 nan 0.000 0.540 93 K N 4.459 124.808 120.400 -0.086 0.000 2.444 93 K HA 0.509 4.827 4.320 -0.002 0.000 0.252 93 K C -2.767 173.754 176.600 -0.133 0.000 0.993 93 K CA -2.349 53.888 56.287 -0.084 0.000 0.847 93 K CB 1.771 34.229 32.500 -0.070 0.000 1.340 93 K HN 0.316 nan 8.250 nan 0.000 0.446 94 P HA -0.016 nan 4.420 nan 0.000 0.265 94 P C -0.571 176.637 177.300 -0.153 0.000 1.193 94 P CA 0.115 63.127 63.100 -0.146 0.000 0.765 94 P CB 0.655 32.303 31.700 -0.086 0.000 0.823 95 Q N 0.895 120.577 119.800 -0.198 0.000 2.997 95 Q HA 0.295 4.634 4.340 -0.002 0.000 0.195 95 Q C 0.200 176.117 176.000 -0.138 0.000 1.138 95 Q CA -0.132 55.563 55.803 -0.181 0.000 0.552 95 Q CB -0.588 28.010 28.738 -0.234 0.000 4.881 95 Q HN 0.302 nan 8.270 nan 0.000 0.330 96 T N 1.027 115.491 114.554 -0.151 0.000 2.926 96 T HA 0.369 4.718 4.350 -0.002 0.000 0.307 96 T C 0.427 175.134 174.700 0.012 0.000 1.059 96 T CA 0.107 62.134 62.100 -0.123 0.000 1.122 96 T CB 0.563 69.218 68.868 -0.355 0.000 0.972 96 T HN 0.545 nan 8.240 nan 0.000 0.545 97 G N 0.302 109.133 108.800 0.052 0.000 2.574 97 G HA2 0.593 4.551 3.960 -0.002 0.000 0.248 97 G HA3 0.593 4.551 3.960 -0.002 0.000 0.248 97 G C 0.812 175.822 174.900 0.184 0.000 1.422 97 G CA -0.088 45.065 45.100 0.090 0.000 1.051 97 G HN 1.137 nan 8.290 nan 0.000 0.560 98 G N -0.749 108.126 108.800 0.126 0.000 2.611 98 G HA2 0.015 3.974 3.960 -0.002 0.000 0.301 98 G HA3 0.015 3.974 3.960 -0.002 0.000 0.301 98 G C 1.460 176.455 174.900 0.158 0.000 1.233 98 G CA 0.987 46.158 45.100 0.118 0.000 0.993 98 G HN 1.807 nan 8.290 nan 0.000 0.553 99 G N -1.209 107.704 108.800 0.188 0.000 2.625 99 G HA2 0.164 4.123 3.960 -0.002 0.000 0.214 99 G HA3 0.164 4.123 3.960 -0.002 0.000 0.214 99 G C 1.276 176.308 174.900 0.220 0.000 1.132 99 G CA 1.521 46.771 45.100 0.249 0.000 0.782 99 G HN 0.614 nan 8.290 nan 0.000 0.538 100 Y N -0.918 119.522 120.300 0.232 0.000 2.511 100 Y HA 0.229 4.778 4.550 -0.002 0.000 0.279 100 Y C 1.313 177.252 175.900 0.066 0.000 1.157 100 Y CA -0.514 57.645 58.100 0.100 0.000 1.300 100 Y CB 0.454 38.930 38.460 0.027 0.000 1.052 100 Y HN -0.033 nan 8.280 nan 0.000 0.529 101 L N -0.334 120.996 121.223 0.178 0.000 4.429 101 L HA -0.287 4.051 4.340 -0.002 0.000 0.422 101 L C 1.454 178.300 176.870 -0.040 0.000 1.149 101 L CA 1.157 56.045 54.840 0.080 0.000 0.972 101 L CB -2.099 40.010 42.059 0.083 0.000 2.059 101 L HN 0.468 nan 8.230 nan 0.000 0.870 102 G N -1.897 106.877 108.800 -0.043 0.000 2.155 102 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.257 102 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.257 102 G C 0.753 175.440 174.900 -0.356 0.000 0.983 102 G CA 0.855 45.863 45.100 -0.153 0.000 0.676 102 G HN 1.379 nan 8.290 nan 0.000 0.528 103 V N -5.032 114.612 119.914 -0.450 0.000 3.539 103 V HA 0.736 4.855 4.120 -0.002 0.000 0.262 103 V C 0.738 176.250 176.094 -0.969 0.000 1.381 103 V CA 0.257 62.040 62.300 -0.862 0.000 1.060 103 V CB -0.182 30.930 31.823 -1.186 0.000 0.842 103 V HN 0.266 nan 8.190 nan 0.000 0.445 104 F N 0.836 120.697 119.950 -0.148 0.000 2.631 104 F HA 0.671 5.196 4.527 -0.003 0.000 0.328 104 F C 0.964 176.674 175.800 -0.151 0.000 1.067 104 F CA -1.107 56.816 58.000 -0.127 0.000 0.969 104 F CB 1.372 40.315 39.000 -0.096 0.000 1.332 104 F HN -0.262 nan 8.300 nan 0.000 0.490 105 N N -0.677 118.022 118.700 -0.002 0.000 2.193 105 N HA 0.098 4.837 4.740 -0.002 0.000 0.210 105 N C -0.683 174.614 175.510 -0.356 0.000 1.215 105 N CA 0.322 53.185 53.050 -0.312 0.000 0.901 105 N CB 1.043 39.402 38.487 -0.212 0.000 1.060 105 N HN 0.556 nan 8.380 nan 0.000 0.508 106 S N -1.459 114.212 115.700 -0.048 0.000 2.615 106 S HA 0.687 5.156 4.470 -0.002 0.000 0.269 106 S C 0.256 174.818 174.600 -0.063 0.000 1.161 106 S CA -0.403 57.818 58.200 0.036 0.000 0.817 106 S CB 1.709 64.893 63.200 -0.027 0.000 1.131 106 S HN -0.023 nan 8.310 nan 0.000 0.467 107 A N 0.035 122.792 122.820 -0.105 0.000 2.081 107 A HA 0.307 4.625 4.320 -0.002 0.000 0.214 107 A C 0.811 178.337 177.584 -0.096 0.000 1.158 107 A CA 0.533 52.437 52.037 -0.221 0.000 0.724 107 A CB -0.593 18.360 19.000 -0.078 0.000 0.826 107 A HN 0.857 nan 8.150 nan 0.000 0.463 108 E N -0.779 119.403 120.200 -0.029 0.000 2.383 108 E HA 0.165 4.514 4.350 -0.002 0.000 0.264 108 E C -0.993 175.614 176.600 0.010 0.000 1.050 108 E CA -0.707 55.702 56.400 0.016 0.000 0.896 108 E CB 0.260 29.979 29.700 0.032 0.000 0.982 108 E HN 0.374 nan 8.360 nan 0.000 0.424 109 Y N 3.426 123.688 120.300 -0.063 0.000 2.569 109 Y HA 0.037 4.585 4.550 -0.003 0.000 0.332 109 Y C -0.530 175.347 175.900 -0.038 0.000 1.120 109 Y CA 0.386 58.447 58.100 -0.064 0.000 1.416 109 Y CB 0.572 39.002 38.460 -0.050 0.000 1.210 109 Y HN 0.402 nan 8.280 nan 0.000 0.528 110 D N 5.963 126.149 120.400 -0.357 0.000 2.454 110 D HA 0.113 4.752 4.640 -0.002 0.000 0.247 110 D C 0.530 176.650 176.300 -0.300 0.000 1.129 110 D CA -0.635 53.245 54.000 -0.200 0.000 0.877 110 D CB 0.887 41.617 40.800 -0.118 0.000 1.082 110 D HN 0.736 nan 8.370 nan 0.000 0.537 111 K N 1.073 121.389 120.400 -0.140 0.000 2.211 111 K HA -0.168 4.150 4.320 -0.002 0.000 0.204 111 K C 1.241 177.817 176.600 -0.041 0.000 1.047 111 K CA 1.694 57.949 56.287 -0.053 0.000 0.935 111 K CB -0.420 32.160 32.500 0.133 0.000 0.728 111 K HN 0.330 nan 8.250 nan 0.000 0.452 112 T N -2.276 112.255 114.554 -0.037 0.000 3.072 112 T HA -0.011 4.337 4.350 -0.002 0.000 0.266 112 T C 1.689 176.365 174.700 -0.040 0.000 1.127 112 T CA 1.209 63.294 62.100 -0.025 0.000 1.107 112 T CB -0.406 68.450 68.868 -0.021 0.000 0.910 112 T HN 0.204 nan 8.240 nan 0.000 0.513 113 T N 1.882 116.400 114.554 -0.061 0.000 2.821 113 T HA -0.045 4.303 4.350 -0.002 0.000 0.267 113 T C 0.848 175.522 174.700 -0.044 0.000 1.046 113 T CA 0.919 62.986 62.100 -0.054 0.000 1.139 113 T CB -0.488 68.377 68.868 -0.006 0.000 0.871 113 T HN 0.582 nan 8.240 nan 0.000 0.454 114 Q N 0.908 120.693 119.800 -0.026 0.000 2.435 114 Q HA -0.136 4.202 4.340 -0.002 0.000 0.312 114 Q C -0.852 175.155 176.000 0.012 0.000 1.333 114 Q CA 0.267 56.075 55.803 0.007 0.000 0.883 114 Q CB -1.852 26.898 28.738 0.021 0.000 1.170 114 Q HN 0.378 nan 8.270 nan 0.000 0.443 115 T N -0.256 114.315 114.554 0.028 0.000 2.881 115 T HA 0.585 4.934 4.350 -0.002 0.000 0.290 115 T C -0.465 174.322 174.700 0.144 0.000 1.000 115 T CA -0.551 61.564 62.100 0.026 0.000 0.978 115 T CB 2.165 70.938 68.868 -0.159 0.000 0.997 115 T HN 0.040 nan 8.240 nan 0.000 0.443 116 V N 2.392 122.374 119.914 0.113 0.000 2.555 116 V HA 0.916 5.035 4.120 -0.002 0.000 0.302 116 V C -0.235 175.956 176.094 0.162 0.000 1.038 116 V CA -0.558 61.838 62.300 0.160 0.000 0.887 116 V CB 1.528 33.416 31.823 0.108 0.000 0.991 116 V HN 1.122 nan 8.190 nan 0.000 0.434 117 A N 4.086 127.048 122.820 0.236 0.000 2.515 117 A HA 0.871 5.190 4.320 -0.002 0.000 0.298 117 A C -1.371 176.322 177.584 0.182 0.000 1.059 117 A CA -0.545 51.609 52.037 0.195 0.000 0.698 117 A CB 2.127 21.234 19.000 0.179 0.000 1.289 117 A HN 0.605 nan 8.150 nan 0.000 0.404 118 V N 2.589 122.606 119.914 0.173 0.000 2.347 118 V HA 0.408 4.527 4.120 -0.002 0.000 0.280 118 V C 0.031 176.060 176.094 -0.109 0.000 1.021 118 V CA -0.340 61.993 62.300 0.055 0.000 0.847 118 V CB 1.022 32.936 31.823 0.153 0.000 0.990 118 V HN 1.003 nan 8.190 nan 0.000 0.444 119 E N 4.070 124.137 120.200 -0.221 0.000 2.222 119 E HA 0.631 4.980 4.350 -0.002 0.000 0.272 119 E C -1.529 174.724 176.600 -0.578 0.000 0.982 119 E CA -0.725 55.546 56.400 -0.215 0.000 0.842 119 E CB 1.666 31.360 29.700 -0.008 0.000 1.144 119 E HN 0.421 nan 8.360 nan 0.000 0.397 120 F N 1.462 121.430 119.950 0.030 0.000 2.453 120 F HA 0.208 4.734 4.527 -0.003 0.000 0.358 120 F C -0.304 175.645 175.800 0.248 0.000 1.129 120 F CA -0.931 57.066 58.000 -0.005 0.000 1.200 120 F CB 1.031 39.960 39.000 -0.118 0.000 1.431 120 F HN 0.437 nan 8.300 nan 0.000 0.503 121 D N 1.478 122.002 120.400 0.207 0.000 2.316 121 D HA 0.121 4.759 4.640 -0.002 0.000 0.245 121 D C 1.068 177.519 176.300 0.252 0.000 1.171 121 D CA 0.184 54.260 54.000 0.127 0.000 0.856 121 D CB 1.374 41.999 40.800 -0.291 0.000 1.090 121 D HN 0.527 nan 8.370 nan 0.000 0.476 122 T N 0.875 115.624 114.554 0.326 0.000 3.054 122 T HA 0.205 4.554 4.350 -0.002 0.000 0.255 122 T C 0.331 175.197 174.700 0.277 0.000 1.035 122 T CA -0.450 61.805 62.100 0.259 0.000 0.941 122 T CB -0.128 68.897 68.868 0.261 0.000 1.026 122 T HN 0.233 nan 8.240 nan 0.000 0.533 123 F N 1.968 122.007 119.950 0.148 0.000 2.547 123 F HA 0.550 5.076 4.527 -0.002 0.000 0.316 123 F C -1.198 174.701 175.800 0.165 0.000 1.121 123 F CA -2.215 55.866 58.000 0.135 0.000 0.911 123 F CB 1.533 40.591 39.000 0.098 0.000 1.179 123 F HN 0.120 nan 8.300 nan 0.000 0.443 124 Y N 5.837 125.764 120.300 -0.622 0.000 2.531 124 Y HA 0.331 4.880 4.550 -0.002 0.000 0.347 124 Y C -0.889 174.706 175.900 -0.508 0.000 1.024 124 Y CA -0.489 57.349 58.100 -0.436 0.000 1.306 124 Y CB 0.007 38.231 38.460 -0.393 0.000 1.149 124 Y HN 0.543 nan 8.280 nan 0.000 0.527 125 N N 5.250 123.470 118.700 -0.800 0.000 2.485 125 N HA 0.397 5.135 4.740 -0.002 0.000 0.243 125 N C 0.684 175.379 175.510 -1.359 0.000 0.987 125 N CA 0.217 52.669 53.050 -0.996 0.000 0.940 125 N CB 1.570 39.313 38.487 -1.239 0.000 1.122 125 N HN 0.791 nan 8.380 nan 0.000 0.509 126 A N 2.321 124.374 122.820 -1.278 0.000 1.986 126 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 126 A C 2.124 179.401 177.584 -0.512 0.000 1.171 126 A CA 1.991 53.473 52.037 -0.925 0.000 0.640 126 A CB -0.625 18.114 19.000 -0.434 0.000 0.811 126 A HN 0.678 nan 8.150 nan 0.000 0.451 127 A N -1.866 120.617 122.820 -0.561 0.000 2.121 127 A HA 0.078 4.396 4.320 -0.002 0.000 0.218 127 A C 1.568 179.149 177.584 -0.005 0.000 1.154 127 A CA 1.570 53.464 52.037 -0.240 0.000 0.679 127 A CB -0.656 18.275 19.000 -0.115 0.000 0.795 127 A HN 1.330 nan 8.150 nan 0.000 0.458 128 W N -2.956 118.281 121.300 -0.106 0.000 1.904 128 W HA 0.361 5.020 4.660 -0.002 0.000 0.179 128 W C -0.842 175.653 176.519 -0.041 0.000 0.832 128 W CA -0.375 56.932 57.345 -0.063 0.000 0.958 128 W CB -0.007 29.411 29.460 -0.070 0.000 0.765 128 W HN -0.144 nan 8.180 nan 0.000 0.616 129 D N 3.253 123.603 120.400 -0.083 0.000 2.360 129 D HA 0.186 4.825 4.640 -0.002 0.000 0.242 129 D C -2.120 174.233 176.300 0.089 0.000 1.184 129 D CA -1.145 52.896 54.000 0.069 0.000 0.930 129 D CB 0.342 41.194 40.800 0.087 0.000 1.161 129 D HN -0.250 nan 8.370 nan 0.000 0.447 130 P HA -0.038 nan 4.420 nan 0.000 0.262 130 P C 0.758 178.075 177.300 0.029 0.000 1.182 130 P CA 0.189 63.261 63.100 -0.048 0.000 0.761 130 P CB 0.394 31.983 31.700 -0.184 0.000 0.795 131 S N 2.333 118.044 115.700 0.018 0.000 2.469 131 S HA -0.210 4.259 4.470 -0.002 0.000 0.238 131 S C 1.250 175.736 174.600 -0.190 0.000 0.998 131 S CA 1.221 59.406 58.200 -0.025 0.000 0.957 131 S CB -1.151 62.048 63.200 -0.001 0.000 0.764 131 S HN 0.657 nan 8.310 nan 0.000 0.514 132 N N 1.314 119.917 118.700 -0.161 0.000 2.550 132 N HA -0.065 4.674 4.740 -0.002 0.000 0.186 132 N C 0.520 175.864 175.510 -0.277 0.000 1.110 132 N CA 0.346 53.289 53.050 -0.177 0.000 0.912 132 N CB -0.334 38.096 38.487 -0.097 0.000 0.968 132 N HN 0.350 nan 8.380 nan 0.000 0.448 133 R N -0.727 119.507 120.500 -0.443 0.000 3.977 133 R HA -0.109 4.229 4.340 -0.002 0.000 0.428 133 R C -1.016 175.170 176.300 -0.190 0.000 1.079 133 R CA 1.206 56.954 56.100 -0.588 0.000 1.269 133 R CB -1.930 27.954 30.300 -0.694 0.000 1.856 133 R HN 0.433 nan 8.270 nan 0.000 0.551 134 D N 1.649 122.003 120.400 -0.077 0.000 2.382 134 D HA 0.070 4.709 4.640 -0.002 0.000 0.240 134 D C 0.811 177.231 176.300 0.201 0.000 1.146 134 D CA 0.201 54.217 54.000 0.026 0.000 0.897 134 D CB 0.506 41.337 40.800 0.052 0.000 1.197 134 D HN 0.054 nan 8.370 nan 0.000 0.432 135 R N 1.527 122.113 120.500 0.143 0.000 2.641 135 R HA 0.237 4.576 4.340 -0.002 0.000 0.269 135 R C 0.388 176.949 176.300 0.435 0.000 1.074 135 R CA -0.140 56.089 56.100 0.215 0.000 1.133 135 R CB 0.563 30.811 30.300 -0.087 0.000 1.029 135 R HN 0.676 nan 8.270 nan 0.000 0.488 136 H N -0.733 118.630 119.070 0.488 0.000 3.014 136 H HA 0.362 4.917 4.556 -0.002 0.000 0.337 136 H C -0.981 174.587 175.328 0.399 0.000 1.320 136 H CA -0.902 55.426 56.048 0.467 0.000 1.128 136 H CB 0.814 30.728 29.762 0.253 0.000 1.862 136 H HN 0.377 nan 8.280 nan 0.000 0.536 137 I N 0.936 121.650 120.570 0.240 0.000 2.385 137 I HA 0.569 4.738 4.170 -0.002 0.000 0.294 137 I C 0.602 176.732 176.117 0.022 0.000 0.988 137 I CA -0.249 60.982 61.300 -0.115 0.000 1.265 137 I CB 1.781 39.682 38.000 -0.165 0.000 1.388 137 I HN 0.777 nan 8.210 nan 0.000 0.480 138 G N 5.976 114.732 108.800 -0.074 0.000 2.659 138 G HA2 0.700 4.658 3.960 -0.002 0.000 0.296 138 G HA3 0.700 4.658 3.960 -0.002 0.000 0.296 138 G C -1.239 173.654 174.900 -0.011 0.000 1.369 138 G CA -0.531 44.598 45.100 0.047 0.000 0.937 138 G HN 0.443 nan 8.290 nan 0.000 0.485 139 I N 1.787 122.375 120.570 0.029 0.000 2.330 139 I HA 0.257 4.425 4.170 -0.002 0.000 0.289 139 I C -0.984 175.156 176.117 0.039 0.000 1.001 139 I CA -0.715 60.613 61.300 0.046 0.000 1.193 139 I CB 1.638 39.675 38.000 0.062 0.000 1.345 139 I HN 0.224 nan 8.210 nan 0.000 0.461 140 D N 6.739 127.169 120.400 0.051 0.000 2.217 140 D HA 0.392 5.031 4.640 -0.002 0.000 0.243 140 D C -0.530 175.774 176.300 0.005 0.000 1.054 140 D CA -0.227 53.746 54.000 -0.045 0.000 0.838 140 D CB 2.730 43.475 40.800 -0.091 0.000 1.162 140 D HN 0.038 nan 8.370 nan 0.000 0.472 141 V N 2.926 122.788 119.914 -0.087 0.000 2.357 141 V HA 0.221 4.340 4.120 -0.002 0.000 0.281 141 V C 0.384 176.380 176.094 -0.164 0.000 1.015 141 V CA -0.842 61.458 62.300 0.001 0.000 0.827 141 V CB 0.289 32.176 31.823 0.107 0.000 1.018 141 V HN 0.692 nan 8.190 nan 0.000 0.432 142 N N 1.924 120.531 118.700 -0.155 0.000 2.714 142 N HA -0.191 4.547 4.740 -0.002 0.000 0.250 142 N C 0.006 175.174 175.510 -0.569 0.000 1.117 142 N CA 1.065 53.916 53.050 -0.331 0.000 0.719 142 N CB -0.359 37.644 38.487 -0.807 0.000 1.081 142 N HN 0.770 nan 8.380 nan 0.000 0.557 143 S N -1.137 113.960 115.700 -1.005 0.000 2.586 143 S HA 0.386 4.855 4.470 -0.002 0.000 0.277 143 S C -0.037 173.785 174.600 -1.296 0.000 1.131 143 S CA -0.819 56.840 58.200 -0.901 0.000 0.848 143 S CB 1.127 64.081 63.200 -0.409 0.000 1.091 143 S HN 0.124 nan 8.310 nan 0.000 0.453 144 I N 2.379 122.414 120.570 -0.891 0.000 3.111 144 I HA 0.353 4.522 4.170 -0.002 0.000 0.272 144 I C 0.786 176.541 176.117 -0.603 0.000 1.268 144 I CA 0.805 61.656 61.300 -0.749 0.000 1.467 144 I CB -0.231 37.236 38.000 -0.889 0.000 1.087 144 I HN 0.555 nan 8.210 nan 0.000 0.467 145 K N 1.138 121.258 120.400 -0.468 0.000 2.219 145 K HA 0.242 4.561 4.320 -0.002 0.000 0.280 145 K C -0.062 176.472 176.600 -0.111 0.000 1.104 145 K CA 0.028 56.209 56.287 -0.176 0.000 0.925 145 K CB -0.029 32.421 32.500 -0.084 0.000 1.261 145 K HN 0.132 nan 8.250 nan 0.000 0.445 146 S N 2.410 118.093 115.700 -0.029 0.000 2.558 146 S HA -0.089 4.379 4.470 -0.002 0.000 0.291 146 S C 1.202 175.806 174.600 0.006 0.000 1.306 146 S CA -0.288 57.911 58.200 -0.002 0.000 1.056 146 S CB 1.243 64.489 63.200 0.077 0.000 0.836 146 S HN 0.535 nan 8.310 nan 0.000 0.504 147 V N 1.936 121.856 119.914 0.009 0.000 2.719 147 V HA 0.068 4.186 4.120 -0.002 0.000 0.252 147 V C 0.394 176.503 176.094 0.026 0.000 1.065 147 V CA 1.402 63.714 62.300 0.020 0.000 1.086 147 V CB -0.288 31.554 31.823 0.031 0.000 0.700 147 V HN 0.833 nan 8.190 nan 0.000 0.467 148 N N -0.732 117.989 118.700 0.035 0.000 2.446 148 N HA 0.381 5.120 4.740 -0.002 0.000 0.272 148 N C -0.870 174.673 175.510 0.055 0.000 1.127 148 N CA 0.310 53.383 53.050 0.038 0.000 0.896 148 N CB 2.205 40.713 38.487 0.035 0.000 1.658 148 N HN 0.293 nan 8.380 nan 0.000 0.483 149 T N -1.192 113.397 114.554 0.058 0.000 2.865 149 T HA 0.777 5.125 4.350 -0.002 0.000 0.294 149 T C -1.048 173.711 174.700 0.098 0.000 1.119 149 T CA -0.656 61.503 62.100 0.098 0.000 1.007 149 T CB 2.347 71.265 68.868 0.083 0.000 1.225 149 T HN 0.442 nan 8.240 nan 0.000 0.515 150 K N 0.585 121.076 120.400 0.151 0.000 2.535 150 K HA 0.590 4.909 4.320 -0.002 0.000 0.250 150 K C -0.712 176.035 176.600 0.245 0.000 0.948 150 K CA -0.367 56.012 56.287 0.153 0.000 0.796 150 K CB 2.073 34.646 32.500 0.122 0.000 1.216 150 K HN 0.710 nan 8.250 nan 0.000 0.432 151 S N 3.077 118.905 115.700 0.214 0.000 2.549 151 S HA 0.266 4.735 4.470 -0.002 0.000 0.286 151 S C -1.023 173.791 174.600 0.357 0.000 1.314 151 S CA -0.039 58.315 58.200 0.257 0.000 1.062 151 S CB -0.058 63.233 63.200 0.151 0.000 0.865 151 S HN 0.569 nan 8.310 nan 0.000 0.498 152 W N 4.082 125.481 121.300 0.165 0.000 3.097 152 W HA 0.479 5.139 4.660 -0.001 0.000 0.335 152 W C -1.242 175.377 176.519 0.167 0.000 1.114 152 W CA -0.967 56.485 57.345 0.179 0.000 1.231 152 W CB 0.882 30.478 29.460 0.226 0.000 1.388 152 W HN 0.491 nan 8.180 nan 0.000 0.485 153 K N 6.692 127.031 120.400 -0.103 0.000 2.264 153 K HA 0.358 4.677 4.320 -0.002 0.000 0.277 153 K C -0.645 175.616 176.600 -0.564 0.000 1.067 153 K CA -0.769 55.330 56.287 -0.312 0.000 0.900 153 K CB 0.636 33.082 32.500 -0.090 0.000 1.124 153 K HN 0.704 nan 8.250 nan 0.000 0.469 154 L N 3.996 124.711 121.223 -0.845 0.000 2.453 154 L HA 0.038 4.376 4.340 -0.002 0.000 0.272 154 L C -0.603 176.067 176.870 -0.333 0.000 1.182 154 L CA 0.893 55.354 54.840 -0.632 0.000 0.858 154 L CB 0.705 42.400 42.059 -0.606 0.000 1.120 154 L HN 0.621 nan 8.230 nan 0.000 0.474 155 Q N 5.007 124.627 119.800 -0.300 0.000 2.508 155 Q HA 0.232 4.570 4.340 -0.002 0.000 0.247 155 Q C -0.545 175.332 176.000 -0.204 0.000 1.047 155 Q CA -0.249 55.291 55.803 -0.437 0.000 0.783 155 Q CB 0.571 28.716 28.738 -0.989 0.000 1.172 155 Q HN 0.724 nan 8.270 nan 0.000 0.515 156 N N 0.892 119.519 118.700 -0.122 0.000 2.294 156 N HA -0.113 4.625 4.740 -0.002 0.000 0.263 156 N C 0.928 176.421 175.510 -0.028 0.000 1.281 156 N CA 1.085 54.112 53.050 -0.039 0.000 0.846 156 N CB 0.267 38.741 38.487 -0.021 0.000 1.061 156 N HN 0.914 nan 8.380 nan 0.000 0.478 157 G N 1.890 110.695 108.800 0.008 0.000 2.189 157 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.267 157 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.267 157 G C -0.211 174.685 174.900 -0.006 0.000 0.975 157 G CA 0.188 45.291 45.100 0.007 0.000 0.644 157 G HN 0.622 nan 8.290 nan 0.000 0.537 158 E N 0.977 121.166 120.200 -0.019 0.000 2.231 158 E HA 0.381 4.730 4.350 -0.002 0.000 0.277 158 E C 0.368 177.002 176.600 0.056 0.000 0.999 158 E CA -0.507 55.890 56.400 -0.006 0.000 0.827 158 E CB 0.883 30.519 29.700 -0.106 0.000 1.101 158 E HN 0.588 nan 8.360 nan 0.000 0.393 159 E N 0.801 121.020 120.200 0.031 0.000 2.344 159 E HA 0.343 4.692 4.350 -0.002 0.000 0.270 159 E C -0.667 175.888 176.600 -0.075 0.000 1.021 159 E CA -0.176 56.195 56.400 -0.048 0.000 0.887 159 E CB 0.898 30.579 29.700 -0.032 0.000 0.997 159 E HN 0.382 nan 8.360 nan 0.000 0.429 160 A N 4.107 126.688 122.820 -0.398 0.000 2.318 160 A HA 0.374 4.693 4.320 -0.002 0.000 0.317 160 A C -0.644 176.653 177.584 -0.478 0.000 1.159 160 A CA -0.923 50.728 52.037 -0.643 0.000 0.799 160 A CB 0.733 19.011 19.000 -1.204 0.000 1.194 160 A HN 0.505 nan 8.150 nan 0.000 0.479 161 N N 0.997 119.493 118.700 -0.341 0.000 2.419 161 N HA 0.513 5.252 4.740 -0.002 0.000 0.264 161 N C -0.803 174.516 175.510 -0.319 0.000 1.031 161 N CA -0.039 52.854 53.050 -0.261 0.000 0.951 161 N CB 1.566 39.950 38.487 -0.173 0.000 1.101 161 N HN 0.330 nan 8.380 nan 0.000 0.488 162 V N 2.233 121.878 119.914 -0.448 0.000 2.628 162 V HA 0.546 4.664 4.120 -0.002 0.000 0.306 162 V C -0.267 175.504 176.094 -0.538 0.000 1.045 162 V CA -0.790 61.181 62.300 -0.547 0.000 0.905 162 V CB 2.123 33.413 31.823 -0.889 0.000 0.997 162 V HN 0.258 nan 8.190 nan 0.000 0.436 163 V N 5.705 125.432 119.914 -0.312 0.000 2.525 163 V HA 0.542 4.660 4.120 -0.002 0.000 0.299 163 V C -0.537 175.477 176.094 -0.132 0.000 1.034 163 V CA -0.313 61.856 62.300 -0.219 0.000 0.863 163 V CB 1.767 33.504 31.823 -0.143 0.000 0.999 163 V HN 0.692 nan 8.190 nan 0.000 0.423 164 I N 4.093 124.600 120.570 -0.106 0.000 2.406 164 I HA 0.830 4.999 4.170 -0.002 0.000 0.290 164 I C 0.131 176.234 176.117 -0.023 0.000 0.999 164 I CA -0.492 60.800 61.300 -0.013 0.000 1.124 164 I CB 1.940 39.971 38.000 0.053 0.000 1.289 164 I HN 0.695 nan 8.210 nan 0.000 0.441 165 A N 6.211 128.990 122.820 -0.067 0.000 2.435 165 A HA 0.787 5.105 4.320 -0.002 0.000 0.304 165 A C -1.617 175.814 177.584 -0.254 0.000 1.064 165 A CA -0.426 51.502 52.037 -0.181 0.000 0.727 165 A CB 1.493 20.410 19.000 -0.138 0.000 1.284 165 A HN 0.608 nan 8.150 nan 0.000 0.415 166 F N 1.826 121.359 119.950 -0.696 0.000 2.477 166 F HA 0.496 5.021 4.527 -0.002 0.000 0.335 166 F C -0.177 175.410 175.800 -0.355 0.000 1.130 166 F CA -0.400 57.243 58.000 -0.594 0.000 0.948 166 F CB 1.529 39.948 39.000 -0.968 0.000 1.154 166 F HN 0.657 nan 8.300 nan 0.000 0.439 167 N N 4.456 122.626 118.700 -0.883 0.000 2.457 167 N HA 0.445 5.183 4.740 -0.002 0.000 0.250 167 N C 0.531 175.563 175.510 -0.795 0.000 0.982 167 N CA 0.062 52.750 53.050 -0.603 0.000 0.941 167 N CB 1.571 39.825 38.487 -0.388 0.000 1.120 167 N HN 0.806 nan 8.380 nan 0.000 0.505 168 A N 3.240 125.824 122.820 -0.393 0.000 2.067 168 A HA -0.019 4.300 4.320 -0.002 0.000 0.219 168 A C 2.022 179.534 177.584 -0.120 0.000 1.158 168 A CA 1.367 53.320 52.037 -0.140 0.000 0.661 168 A CB -0.402 18.671 19.000 0.122 0.000 0.801 168 A HN 0.756 nan 8.150 nan 0.000 0.452 169 A N -0.430 122.303 122.820 -0.145 0.000 1.968 169 A HA 0.009 4.327 4.320 -0.002 0.000 0.217 169 A C 2.148 179.664 177.584 -0.115 0.000 1.169 169 A CA 2.129 54.107 52.037 -0.098 0.000 0.638 169 A CB -0.594 18.354 19.000 -0.086 0.000 0.812 169 A HN 0.748 nan 8.150 nan 0.000 0.446 170 T N -5.517 108.926 114.554 -0.184 0.000 3.003 170 T HA 0.203 4.552 4.350 -0.002 0.000 0.261 170 T C 0.419 175.008 174.700 -0.185 0.000 1.003 170 T CA 0.496 62.500 62.100 -0.159 0.000 0.917 170 T CB -0.549 68.227 68.868 -0.153 0.000 1.084 170 T HN 0.558 nan 8.240 nan 0.000 0.522 171 N N 0.169 118.681 118.700 -0.313 0.000 2.741 171 N HA -0.123 4.615 4.740 -0.002 0.000 0.250 171 N C -0.765 174.588 175.510 -0.261 0.000 1.115 171 N CA 0.108 53.005 53.050 -0.254 0.000 0.724 171 N CB -1.332 37.183 38.487 0.047 0.000 1.090 171 N HN 0.331 nan 8.380 nan 0.000 0.558 172 V N 1.469 121.120 119.914 -0.438 0.000 2.432 172 V HA 0.362 4.481 4.120 -0.002 0.000 0.275 172 V C 0.192 176.155 176.094 -0.218 0.000 1.043 172 V CA -0.420 61.742 62.300 -0.231 0.000 0.925 172 V CB 1.511 33.225 31.823 -0.181 0.000 0.985 172 V HN 0.138 nan 8.190 nan 0.000 0.466 173 L N 6.429 127.676 121.223 0.039 0.000 2.287 173 L HA 0.680 5.018 4.340 -0.002 0.000 0.287 173 L C 0.345 177.244 176.870 0.048 0.000 1.022 173 L CA 0.356 55.280 54.840 0.140 0.000 0.814 173 L CB 1.672 43.899 42.059 0.280 0.000 1.217 173 L HN 0.851 nan 8.230 nan 0.000 0.420 174 T N 2.322 116.878 114.554 0.004 0.000 2.855 174 T HA 0.814 5.163 4.350 -0.002 0.000 0.281 174 T C -0.581 174.127 174.700 0.012 0.000 1.007 174 T CA -0.740 61.356 62.100 -0.005 0.000 1.009 174 T CB 1.598 70.442 68.868 -0.041 0.000 0.983 174 T HN 0.315 nan 8.240 nan 0.000 0.455 175 V N 2.690 122.615 119.914 0.018 0.000 2.656 175 V HA 0.822 4.940 4.120 -0.002 0.000 0.307 175 V C -0.149 175.951 176.094 0.010 0.000 1.051 175 V CA -0.833 61.484 62.300 0.029 0.000 0.893 175 V CB 1.851 33.698 31.823 0.041 0.000 0.999 175 V HN 1.258 nan 8.190 nan 0.000 0.426 176 S N 4.924 120.621 115.700 -0.006 0.000 2.547 176 S HA 0.846 5.314 4.470 -0.002 0.000 0.281 176 S C -1.290 173.279 174.600 -0.052 0.000 1.118 176 S CA -0.656 57.530 58.200 -0.024 0.000 0.947 176 S CB 1.858 65.032 63.200 -0.043 0.000 1.053 176 S HN 0.809 nan 8.310 nan 0.000 0.482 177 L N 2.435 123.625 121.223 -0.055 0.000 2.386 177 L HA 0.849 5.187 4.340 -0.002 0.000 0.271 177 L C -1.296 175.481 176.870 -0.155 0.000 0.993 177 L CA -0.047 54.711 54.840 -0.138 0.000 0.819 177 L CB 2.257 44.229 42.059 -0.144 0.000 1.294 177 L HN 0.937 nan 8.230 nan 0.000 0.414 178 T N 2.535 116.950 114.554 -0.231 0.000 2.916 178 T HA 0.488 4.837 4.350 -0.002 0.000 0.298 178 T C -1.432 173.143 174.700 -0.208 0.000 1.031 178 T CA -0.353 61.655 62.100 -0.153 0.000 0.993 178 T CB 1.119 69.936 68.868 -0.084 0.000 1.045 178 T HN 0.274 nan 8.240 nan 0.000 0.454 179 Y N 2.890 123.188 120.300 -0.003 0.000 2.420 179 Y HA 0.361 4.910 4.550 -0.002 0.000 0.334 179 Y C -1.218 174.672 175.900 -0.017 0.000 1.094 179 Y CA -2.153 55.938 58.100 -0.016 0.000 1.126 179 Y CB 1.097 39.569 38.460 0.021 0.000 1.217 179 Y HN 0.423 nan 8.280 nan 0.000 0.462 180 P HA -0.178 nan 4.420 nan 0.000 0.217 180 P C -0.641 176.697 177.300 0.063 0.000 1.148 180 P CA 1.595 64.740 63.100 0.074 0.000 0.834 180 P CB 0.304 32.034 31.700 0.051 0.000 0.783 181 N N 0.000 118.744 118.700 0.074 0.000 1.763 181 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 181 N CA 0.000 53.077 53.050 0.045 0.000 0.885 181 N CB 0.000 38.495 38.487 0.012 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667