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 2q0q_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDS LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIXL GTNDTKAYFR DATA SEQUENCE RTPLDIALGX SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPXPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFXKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.502 177.584 -0.136 0.000 1.274 2 A CA 0.000 51.955 52.037 -0.138 0.000 0.836 2 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 3 K N 1.301 121.565 120.400 -0.226 0.000 2.368 3 K HA 0.344 4.663 4.320 -0.002 0.000 0.282 3 K C -0.406 176.212 176.600 0.030 0.000 1.035 3 K CA 0.045 56.267 56.287 -0.109 0.000 0.973 3 K CB 0.775 33.185 32.500 -0.150 0.000 0.957 3 K HN 0.599 nan 8.250 nan 0.000 0.474 4 R N 2.893 123.412 120.500 0.032 0.000 2.343 4 R HA 0.418 4.757 4.340 -0.002 0.000 0.320 4 R C -0.361 175.972 176.300 0.056 0.000 0.956 4 R CA -0.752 55.370 56.100 0.037 0.000 0.836 4 R CB 1.029 31.323 30.300 -0.011 0.000 1.151 4 R HN 0.375 nan 8.270 nan 0.000 0.450 5 I N 4.819 125.430 120.570 0.069 0.000 2.382 5 I HA 0.213 4.382 4.170 -0.002 0.000 0.286 5 I C -0.523 175.621 176.117 0.044 0.000 1.002 5 I CA -1.006 60.337 61.300 0.071 0.000 1.135 5 I CB 1.291 39.346 38.000 0.091 0.000 1.288 5 I HN 0.434 nan 8.210 nan 0.000 0.448 6 L N 7.296 128.549 121.223 0.050 0.000 2.265 6 L HA 0.443 4.782 4.340 -0.002 0.000 0.288 6 L C -0.453 176.495 176.870 0.130 0.000 1.058 6 L CA 0.185 55.054 54.840 0.050 0.000 0.809 6 L CB 0.887 42.981 42.059 0.058 0.000 1.179 6 L HN 0.637 nan 8.230 nan 0.000 0.429 7 C N 5.991 125.369 119.300 0.131 0.000 2.203 7 C HA 0.377 4.836 4.460 -0.002 0.000 0.325 7 C C -0.222 174.922 174.990 0.256 0.000 1.156 7 C CA -0.725 58.416 59.018 0.205 0.000 1.597 7 C CB -1.190 26.597 27.740 0.078 0.000 2.148 7 C HN 0.657 nan 8.230 nan 0.000 0.472 8 F N 3.138 123.180 119.950 0.152 0.000 2.411 8 F HA 0.756 5.282 4.527 -0.002 0.000 0.352 8 F C 0.520 176.421 175.800 0.167 0.000 1.123 8 F CA 0.228 58.314 58.000 0.144 0.000 1.044 8 F CB 0.754 39.837 39.000 0.139 0.000 1.135 8 F HN 0.689 nan 8.300 nan 0.000 0.461 9 G N 4.210 112.831 108.800 -0.298 0.000 2.570 9 G HA2 0.404 4.363 3.960 -0.002 0.000 0.310 9 G HA3 0.404 4.363 3.960 -0.002 0.000 0.310 9 G C -1.713 173.069 174.900 -0.197 0.000 1.266 9 G CA -0.369 44.652 45.100 -0.131 0.000 0.825 9 G HN 0.562 nan 8.290 nan 0.000 0.483 10 D N -1.787 118.594 120.400 -0.030 0.000 2.636 10 D HA 0.408 5.047 4.640 -0.002 0.000 0.236 10 D C 1.984 178.339 176.300 0.092 0.000 1.176 10 D CA 0.790 54.778 54.000 -0.020 0.000 1.081 10 D CB -0.125 40.667 40.800 -0.013 0.000 1.213 10 D HN 0.569 nan 8.370 nan 0.000 0.633 11 S N -0.707 115.063 115.700 0.117 0.000 2.400 11 S HA -0.153 4.316 4.470 -0.002 0.000 0.232 11 S C 2.068 176.856 174.600 0.314 0.000 1.025 11 S CA 0.891 59.256 58.200 0.275 0.000 0.993 11 S CB -0.995 62.333 63.200 0.213 0.000 0.808 11 S HN 0.475 nan 8.310 nan 0.000 0.478 12 L N 1.024 122.337 121.223 0.150 0.000 2.201 12 L HA -0.046 4.293 4.340 -0.002 0.000 0.212 12 L C 2.721 179.785 176.870 0.323 0.000 1.105 12 L CA 1.370 56.222 54.840 0.020 0.000 0.775 12 L CB -1.121 40.776 42.059 -0.270 0.000 0.913 12 L HN 0.364 nan 8.230 nan 0.000 0.440 13 T N -1.753 112.981 114.554 0.301 0.000 2.894 13 T HA -0.150 4.199 4.350 -0.002 0.000 0.258 13 T C 1.374 176.072 174.700 -0.004 0.000 1.043 13 T CA 0.611 62.781 62.100 0.116 0.000 1.141 13 T CB -0.252 68.710 68.868 0.157 0.000 0.873 13 T HN 0.441 nan 8.240 nan 0.000 0.449 14 W N 2.059 123.339 121.300 -0.033 0.000 2.358 14 W HA 0.088 4.747 4.660 -0.002 0.000 0.303 14 W C 1.264 177.795 176.519 0.020 0.000 1.208 14 W CA 1.495 58.828 57.345 -0.019 0.000 1.274 14 W CB -0.265 29.218 29.460 0.038 0.000 1.138 14 W HN 0.372 nan 8.180 nan 0.000 0.515 15 G N -0.829 108.084 108.800 0.188 0.000 2.618 15 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.180 15 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.180 15 G C -0.455 174.574 174.900 0.216 0.000 1.092 15 G CA -0.447 44.757 45.100 0.172 0.000 0.856 15 G HN 0.285 nan 8.290 nan 0.000 0.496 16 W N 1.851 123.295 121.300 0.240 0.000 2.381 16 W HA 0.438 5.098 4.660 -0.001 0.000 0.321 16 W C -0.044 176.358 176.519 -0.195 0.000 1.407 16 W CA -0.178 57.219 57.345 0.086 0.000 1.274 16 W CB 0.854 30.201 29.460 -0.189 0.000 1.310 16 W HN 0.229 nan 8.180 nan 0.000 0.551 17 V N 10.540 130.159 119.914 -0.492 0.000 2.439 17 V HA 0.035 4.155 4.120 -0.002 0.000 0.271 17 V C -1.466 174.553 176.094 -0.125 0.000 1.040 17 V CA -1.376 60.527 62.300 -0.662 0.000 1.002 17 V CB 0.500 31.840 31.823 -0.806 0.000 1.000 17 V HN 0.382 nan 8.190 nan 0.000 0.477 18 P HA 0.199 nan 4.420 nan 0.000 0.268 18 P C -0.650 176.785 177.300 0.225 0.000 1.204 18 P CA 0.204 63.529 63.100 0.375 0.000 0.768 18 P CB 0.965 32.895 31.700 0.383 0.000 0.842 19 V N -0.098 119.989 119.914 0.289 0.000 2.876 19 V HA 0.381 4.500 4.120 -0.002 0.000 0.312 19 V C 1.223 177.473 176.094 0.259 0.000 1.085 19 V CA -0.720 61.700 62.300 0.200 0.000 0.945 19 V CB 2.158 34.048 31.823 0.112 0.000 1.017 19 V HN 0.311 nan 8.190 nan 0.000 0.428 20 E N 2.215 122.535 120.200 0.200 0.000 2.160 20 E HA -0.193 4.156 4.350 -0.002 0.000 0.195 20 E C 1.223 177.990 176.600 0.278 0.000 0.991 20 E CA 2.069 58.599 56.400 0.217 0.000 0.810 20 E CB 0.010 29.799 29.700 0.148 0.000 0.742 20 E HN 1.090 nan 8.360 nan 0.000 0.466 21 D N -1.127 119.415 120.400 0.237 0.000 2.319 21 D HA 0.077 4.716 4.640 -0.002 0.000 0.230 21 D C 1.303 177.733 176.300 0.216 0.000 1.094 21 D CA 0.743 54.906 54.000 0.272 0.000 0.856 21 D CB 0.238 41.133 40.800 0.158 0.000 0.915 21 D HN 0.170 nan 8.370 nan 0.000 0.517 22 G N 0.018 108.951 108.800 0.222 0.000 3.909 22 G HA2 -0.085 3.875 3.960 -0.002 0.000 0.218 22 G HA3 -0.085 3.875 3.960 -0.002 0.000 0.218 22 G C 0.428 175.457 174.900 0.215 0.000 1.404 22 G CA 0.527 45.641 45.100 0.024 0.000 0.905 22 G HN 1.305 nan 8.290 nan 0.000 0.589 23 A N 0.175 123.037 122.820 0.071 0.000 2.597 23 A HA 0.789 5.108 4.320 -0.002 0.000 0.292 23 A C -2.795 174.792 177.584 0.004 0.000 1.057 23 A CA 0.170 52.282 52.037 0.125 0.000 0.674 23 A CB 0.951 20.079 19.000 0.214 0.000 1.278 23 A HN 0.831 nan 8.150 nan 0.000 0.416 24 P HA 0.681 nan 4.420 nan 0.000 0.278 24 P C -0.265 176.909 177.300 -0.211 0.000 1.266 24 P CA -0.002 63.032 63.100 -0.110 0.000 0.807 24 P CB 1.665 33.305 31.700 -0.100 0.000 1.094 25 T N -1.305 113.002 114.554 -0.413 0.000 2.654 25 T HA 0.499 4.848 4.350 -0.002 0.000 0.289 25 T C -1.210 173.272 174.700 -0.364 0.000 1.062 25 T CA -0.355 61.454 62.100 -0.484 0.000 1.041 25 T CB 1.269 69.615 68.868 -0.869 0.000 1.417 25 T HN 0.418 nan 8.240 nan 0.000 0.510 26 E N 0.084 120.081 120.200 -0.338 0.000 2.404 26 E HA 0.612 4.961 4.350 -0.002 0.000 0.264 26 E C -1.075 175.338 176.600 -0.312 0.000 0.946 26 E CA -0.794 55.487 56.400 -0.199 0.000 0.806 26 E CB 1.036 30.626 29.700 -0.183 0.000 1.334 26 E HN 0.441 nan 8.360 nan 0.000 0.429 27 R N 0.476 120.725 120.500 -0.418 0.000 2.404 27 R HA 0.355 4.694 4.340 -0.002 0.000 0.291 27 R C -0.733 175.308 176.300 -0.432 0.000 1.025 27 R CA -0.521 55.119 56.100 -0.766 0.000 0.991 27 R CB 0.384 30.085 30.300 -0.999 0.000 1.053 27 R HN 0.336 nan 8.270 nan 0.000 0.479 28 F N 2.064 121.815 119.950 -0.333 0.000 2.595 28 F HA 0.088 4.614 4.527 -0.002 0.000 0.359 28 F C 1.134 176.810 175.800 -0.206 0.000 1.147 28 F CA 0.605 58.492 58.000 -0.190 0.000 1.341 28 F CB 0.445 39.380 39.000 -0.108 0.000 1.104 28 F HN 0.602 nan 8.300 nan 0.000 0.603 29 A N 5.412 128.292 122.820 0.100 0.000 2.507 29 A HA 0.168 4.487 4.320 -0.002 0.000 0.235 29 A C -1.425 176.139 177.584 -0.033 0.000 1.070 29 A CA -0.928 51.110 52.037 0.002 0.000 0.768 29 A CB -0.445 18.567 19.000 0.019 0.000 1.011 29 A HN 0.591 nan 8.150 nan 0.000 0.502 30 P HA -0.138 nan 4.420 nan 0.000 0.220 30 P C 0.437 177.698 177.300 -0.063 0.000 1.148 30 P CA 1.608 64.661 63.100 -0.079 0.000 0.803 30 P CB -0.062 31.596 31.700 -0.069 0.000 0.782 31 D N -1.307 119.069 120.400 -0.041 0.000 2.339 31 D HA -0.010 4.630 4.640 -0.002 0.000 0.217 31 D C 1.431 177.708 176.300 -0.039 0.000 1.050 31 D CA 0.189 54.168 54.000 -0.035 0.000 0.856 31 D CB -0.634 40.153 40.800 -0.022 0.000 0.922 31 D HN 0.060 nan 8.370 nan 0.000 0.518 32 V N 0.369 120.255 119.914 -0.047 0.000 2.788 32 V HA 0.058 4.177 4.120 -0.002 0.000 0.241 32 V C 1.261 177.259 176.094 -0.160 0.000 1.083 32 V CA 0.140 62.387 62.300 -0.089 0.000 1.103 32 V CB -0.223 31.571 31.823 -0.049 0.000 0.800 32 V HN 0.217 nan 8.190 nan 0.000 0.476 33 R N 1.862 122.286 120.500 -0.128 0.000 2.679 33 R HA -0.060 4.279 4.340 -0.002 0.000 0.268 33 R C 1.374 177.626 176.300 -0.079 0.000 1.044 33 R CA 0.199 56.220 56.100 -0.132 0.000 1.105 33 R CB 0.198 30.418 30.300 -0.134 0.000 0.989 33 R HN 0.655 nan 8.270 nan 0.000 0.447 34 W N 2.559 123.850 121.300 -0.014 0.000 2.392 34 W HA -0.193 4.467 4.660 -0.001 0.000 0.279 34 W C 0.988 177.503 176.519 -0.006 0.000 1.225 34 W CA 1.239 58.582 57.345 -0.004 0.000 1.233 34 W CB -1.120 28.373 29.460 0.055 0.000 1.122 34 W HN 0.726 nan 8.180 nan 0.000 0.561 35 T N -0.958 113.222 114.554 -0.624 0.000 2.833 35 T HA -0.028 4.321 4.350 -0.002 0.000 0.269 35 T C 2.135 176.725 174.700 -0.183 0.000 1.054 35 T CA 1.727 63.505 62.100 -0.538 0.000 1.135 35 T CB -1.126 67.316 68.868 -0.709 0.000 0.869 35 T HN 0.210 nan 8.240 nan 0.000 0.466 36 G N 0.860 109.570 108.800 -0.151 0.000 2.403 36 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.216 36 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.216 36 G C 1.627 176.508 174.900 -0.031 0.000 1.154 36 G CA 0.655 45.706 45.100 -0.080 0.000 0.784 36 G HN 0.466 nan 8.290 nan 0.000 0.538 37 V N 0.949 120.863 119.914 -0.000 0.000 2.295 37 V HA -0.155 3.964 4.120 -0.002 0.000 0.246 37 V C 2.684 178.793 176.094 0.026 0.000 1.049 37 V CA 1.642 63.953 62.300 0.019 0.000 1.024 37 V CB -0.539 31.311 31.823 0.046 0.000 0.648 37 V HN 0.356 nan 8.190 nan 0.000 0.447 38 L N 1.077 122.345 121.223 0.075 0.000 2.013 38 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 38 L C 2.463 179.324 176.870 -0.015 0.000 1.073 38 L CA 2.609 57.480 54.840 0.053 0.000 0.753 38 L CB -1.047 41.109 42.059 0.161 0.000 0.890 38 L HN 0.239 nan 8.230 nan 0.000 0.432 39 A N -1.214 121.602 122.820 -0.008 0.000 1.883 39 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 39 A C 2.313 179.896 177.584 -0.002 0.000 1.186 39 A CA 1.843 53.877 52.037 -0.005 0.000 0.624 39 A CB -0.810 18.184 19.000 -0.009 0.000 0.822 39 A HN 0.661 nan 8.150 nan 0.000 0.444 40 Q N -0.791 119.004 119.800 -0.008 0.000 2.079 40 Q HA -0.193 4.146 4.340 -0.002 0.000 0.200 40 Q C 2.055 178.049 176.000 -0.010 0.000 0.974 40 Q CA 1.662 57.462 55.803 -0.005 0.000 0.840 40 Q CB -0.273 28.460 28.738 -0.009 0.000 0.898 40 Q HN 0.681 nan 8.270 nan 0.000 0.430 41 Q N 0.094 119.878 119.800 -0.028 0.000 2.119 41 Q HA -0.041 4.298 4.340 -0.002 0.000 0.201 41 Q C 2.308 178.268 176.000 -0.066 0.000 0.972 41 Q CA 0.794 56.570 55.803 -0.045 0.000 0.847 41 Q CB -0.089 28.613 28.738 -0.060 0.000 0.903 41 Q HN 0.409 nan 8.270 nan 0.000 0.433 42 L N -0.549 120.613 121.223 -0.102 0.000 2.179 42 L HA -0.007 4.332 4.340 -0.002 0.000 0.208 42 L C 1.283 178.207 176.870 0.090 0.000 1.096 42 L CA 0.704 55.436 54.840 -0.179 0.000 0.779 42 L CB -0.597 41.215 42.059 -0.411 0.000 0.922 42 L HN 0.312 nan 8.230 nan 0.000 0.443 43 G N -0.632 108.225 108.800 0.094 0.000 2.693 43 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.226 43 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.226 43 G C 0.613 175.617 174.900 0.173 0.000 1.354 43 G CA -0.067 45.106 45.100 0.121 0.000 0.873 43 G HN 0.297 nan 8.290 nan 0.000 0.562 44 A N -1.289 121.595 122.820 0.106 0.000 2.121 44 A HA 0.151 4.470 4.320 -0.002 0.000 0.218 44 A C 1.813 179.413 177.584 0.026 0.000 1.154 44 A CA 2.248 54.322 52.037 0.062 0.000 0.679 44 A CB -0.267 18.749 19.000 0.027 0.000 0.795 44 A HN 0.621 nan 8.150 nan 0.000 0.458 45 D N -1.334 119.074 120.400 0.013 0.000 2.363 45 D HA 0.150 4.789 4.640 -0.002 0.000 0.226 45 D C -0.340 175.647 176.300 -0.521 0.000 1.020 45 D CA 0.675 54.520 54.000 -0.258 0.000 0.892 45 D CB -0.017 40.551 40.800 -0.387 0.000 0.900 45 D HN 0.452 nan 8.370 nan 0.000 0.531 46 F N -0.234 119.712 119.950 -0.008 0.000 2.603 46 F HA 0.357 4.884 4.527 -0.001 0.000 0.317 46 F C 0.173 175.966 175.800 -0.011 0.000 1.066 46 F CA -1.156 56.838 58.000 -0.009 0.000 0.941 46 F CB 2.142 41.138 39.000 -0.006 0.000 1.291 46 F HN -0.424 nan 8.300 nan 0.000 0.472 47 E N 1.352 121.660 120.200 0.180 0.000 2.246 47 E HA 0.613 4.962 4.350 -0.002 0.000 0.266 47 E C -2.034 174.610 176.600 0.072 0.000 0.880 47 E CA -0.594 55.859 56.400 0.089 0.000 0.762 47 E CB 2.257 31.980 29.700 0.037 0.000 1.180 47 E HN 0.441 nan 8.360 nan 0.000 0.416 48 V N 5.794 125.730 119.914 0.037 0.000 2.435 48 V HA 0.437 4.556 4.120 -0.002 0.000 0.290 48 V C -0.031 176.041 176.094 -0.037 0.000 1.030 48 V CA -0.552 61.751 62.300 0.005 0.000 0.881 48 V CB 1.416 33.233 31.823 -0.010 0.000 0.983 48 V HN 0.625 nan 8.190 nan 0.000 0.445 49 I N 3.952 124.485 120.570 -0.062 0.000 2.389 49 I HA 0.381 4.550 4.170 -0.002 0.000 0.288 49 I C 0.052 176.110 176.117 -0.098 0.000 0.999 49 I CA -0.332 60.892 61.300 -0.126 0.000 1.129 49 I CB 1.626 39.460 38.000 -0.276 0.000 1.288 49 I HN 0.606 nan 8.210 nan 0.000 0.444 50 E N 6.671 126.821 120.200 -0.082 0.000 2.044 50 E HA 0.213 4.562 4.350 -0.002 0.000 0.282 50 E C -0.649 175.968 176.600 0.028 0.000 1.031 50 E CA -0.248 56.115 56.400 -0.062 0.000 0.824 50 E CB 0.900 30.545 29.700 -0.091 0.000 1.076 50 E HN 0.390 nan 8.360 nan 0.000 0.395 51 E N 2.513 122.762 120.200 0.083 0.000 3.568 51 E HA 0.196 4.545 4.350 -0.002 0.000 0.213 51 E C -0.436 176.183 176.600 0.032 0.000 1.197 51 E CA -0.325 56.176 56.400 0.168 0.000 1.126 51 E CB 1.254 31.195 29.700 0.402 0.000 1.285 51 E HN 0.540 nan 8.360 nan 0.000 0.418 52 G N 1.242 110.068 108.800 0.044 0.000 2.335 52 G HA2 0.478 4.437 3.960 -0.002 0.000 0.316 52 G HA3 0.478 4.437 3.960 -0.002 0.000 0.316 52 G C -0.896 174.021 174.900 0.029 0.000 1.129 52 G CA -0.459 44.656 45.100 0.025 0.000 0.899 52 G HN 0.170 nan 8.290 nan 0.000 0.448 53 L N 2.459 123.600 121.223 -0.136 0.000 2.342 53 L HA 0.546 4.885 4.340 -0.002 0.000 0.276 53 L C 0.347 177.117 176.870 -0.167 0.000 0.997 53 L CA -0.522 54.194 54.840 -0.206 0.000 0.838 53 L CB 1.511 43.400 42.059 -0.284 0.000 1.224 53 L HN 0.414 nan 8.230 nan 0.000 0.416 54 S N 4.083 119.653 115.700 -0.216 0.000 2.558 54 S HA 0.385 4.854 4.470 -0.002 0.000 0.291 54 S C 1.234 175.796 174.600 -0.063 0.000 1.306 54 S CA 0.497 58.644 58.200 -0.088 0.000 1.056 54 S CB 0.567 63.736 63.200 -0.053 0.000 0.836 54 S HN 1.633 nan 8.310 nan 0.000 0.504 55 A N 1.458 124.267 122.820 -0.018 0.000 3.383 55 A HA -0.235 4.084 4.320 -0.002 0.000 0.264 55 A C 0.738 178.333 177.584 0.019 0.000 1.154 55 A CA 1.277 53.330 52.037 0.025 0.000 1.179 55 A CB -1.823 17.210 19.000 0.057 0.000 1.133 55 A HN 0.814 nan 8.150 nan 0.000 0.933 56 R N 1.085 121.560 120.500 -0.042 0.000 2.623 56 R HA 0.362 4.701 4.340 -0.002 0.000 0.271 56 R C 0.720 176.991 176.300 -0.048 0.000 1.043 56 R CA 1.022 57.080 56.100 -0.070 0.000 1.083 56 R CB 0.266 30.462 30.300 -0.174 0.000 0.974 56 R HN 0.768 nan 8.270 nan 0.000 0.436 57 T N -0.085 114.433 114.554 -0.060 0.000 2.948 57 T HA 0.179 4.528 4.350 -0.002 0.000 0.285 57 T C 1.498 176.167 174.700 -0.051 0.000 1.019 57 T CA -0.216 61.818 62.100 -0.111 0.000 1.013 57 T CB 1.595 70.292 68.868 -0.285 0.000 1.117 57 T HN 0.722 nan 8.240 nan 0.000 0.533 58 T N -0.066 114.462 114.554 -0.044 0.000 2.595 58 T HA -0.127 4.222 4.350 -0.002 0.000 0.264 58 T C 1.082 175.799 174.700 0.030 0.000 1.058 58 T CA 1.624 63.740 62.100 0.025 0.000 1.166 58 T CB -0.625 68.258 68.868 0.025 0.000 0.863 58 T HN 0.913 nan 8.240 nan 0.000 0.415 59 N N 0.305 118.989 118.700 -0.027 0.000 2.453 59 N HA 0.226 4.965 4.740 -0.002 0.000 0.267 59 N C -0.957 174.529 175.510 -0.040 0.000 1.482 59 N CA -0.521 52.527 53.050 -0.004 0.000 0.841 59 N CB -0.495 37.999 38.487 0.012 0.000 1.408 59 N HN 0.671 nan 8.380 nan 0.000 0.490 60 I N 0.429 120.933 120.570 -0.110 0.000 2.466 60 I HA 0.373 4.542 4.170 -0.002 0.000 0.289 60 I C -1.089 175.003 176.117 -0.042 0.000 1.026 60 I CA -0.481 60.749 61.300 -0.117 0.000 1.078 60 I CB 1.498 39.334 38.000 -0.274 0.000 1.249 60 I HN -0.138 nan 8.210 nan 0.000 0.429 61 D N 6.300 126.741 120.400 0.067 0.000 2.493 61 D HA 0.005 4.644 4.640 -0.002 0.000 0.240 61 D C -0.419 176.060 176.300 0.299 0.000 1.142 61 D CA 0.544 54.627 54.000 0.138 0.000 0.872 61 D CB 0.723 41.595 40.800 0.120 0.000 1.173 61 D HN 0.421 nan 8.370 nan 0.000 0.467 62 D N 2.588 123.173 120.400 0.308 0.000 2.280 62 D HA 0.093 4.732 4.640 -0.002 0.000 0.243 62 D C -1.571 174.850 176.300 0.202 0.000 1.129 62 D CA -1.887 52.370 54.000 0.428 0.000 0.848 62 D CB 1.696 42.737 40.800 0.401 0.000 1.107 62 D HN 0.050 nan 8.370 nan 0.000 0.471 63 P HA -0.108 nan 4.420 nan 0.000 0.225 63 P C 1.058 178.343 177.300 -0.025 0.000 1.148 63 P CA 1.017 64.127 63.100 0.018 0.000 0.779 63 P CB 0.057 31.724 31.700 -0.056 0.000 0.780 64 T N -5.484 109.044 114.554 -0.042 0.000 3.065 64 T HA 0.113 4.462 4.350 -0.002 0.000 0.252 64 T C 0.293 174.995 174.700 0.003 0.000 1.099 64 T CA 0.011 62.085 62.100 -0.045 0.000 1.063 64 T CB -0.065 68.756 68.868 -0.077 0.000 0.948 64 T HN -0.061 nan 8.240 nan 0.000 0.506 65 D N 1.021 121.444 120.400 0.039 0.000 2.688 65 D HA 0.238 4.877 4.640 -0.002 0.000 0.210 65 D C -2.609 173.727 176.300 0.059 0.000 1.333 65 D CA -1.649 52.376 54.000 0.043 0.000 0.920 65 D CB 2.353 43.182 40.800 0.047 0.000 1.554 65 D HN -0.125 nan 8.370 nan 0.000 0.579 66 P HA 0.101 nan 4.420 nan 0.000 0.245 66 P C 0.714 178.050 177.300 0.060 0.000 1.212 66 P CA 0.108 63.242 63.100 0.057 0.000 0.774 66 P CB 0.387 32.115 31.700 0.046 0.000 0.999 67 R N -0.395 120.133 120.500 0.047 0.000 2.310 67 R HA 0.247 4.586 4.340 -0.002 0.000 0.202 67 R C 1.651 177.960 176.300 0.015 0.000 0.933 67 R CA 0.267 56.387 56.100 0.034 0.000 1.054 67 R CB -0.137 30.165 30.300 0.004 0.000 0.985 67 R HN 0.258 nan 8.270 nan 0.000 0.489 68 L N 0.178 121.423 121.223 0.036 0.000 2.693 68 L HA 0.158 4.497 4.340 -0.002 0.000 0.235 68 L C 0.447 177.331 176.870 0.023 0.000 1.127 68 L CA -0.276 54.575 54.840 0.018 0.000 0.914 68 L CB -0.024 42.073 42.059 0.063 0.000 1.193 68 L HN 0.056 nan 8.230 nan 0.000 0.502 69 N N 1.444 120.177 118.700 0.055 0.000 2.402 69 N HA 0.060 4.799 4.740 -0.002 0.000 0.252 69 N C 1.098 176.678 175.510 0.117 0.000 1.118 69 N CA 0.311 53.399 53.050 0.063 0.000 0.945 69 N CB 1.848 40.381 38.487 0.076 0.000 1.147 69 N HN 0.134 nan 8.380 nan 0.000 0.495 70 G N 3.189 112.064 108.800 0.124 0.000 2.446 70 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.217 70 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.217 70 G C 1.263 176.377 174.900 0.357 0.000 1.168 70 G CA 1.006 46.283 45.100 0.296 0.000 0.771 70 G HN 0.685 nan 8.290 nan 0.000 0.551 71 A N 0.411 123.352 122.820 0.202 0.000 2.121 71 A HA 0.136 4.455 4.320 -0.002 0.000 0.218 71 A C 2.597 180.259 177.584 0.130 0.000 1.154 71 A CA 1.945 54.065 52.037 0.137 0.000 0.679 71 A CB -0.293 18.755 19.000 0.080 0.000 0.795 71 A HN 0.298 nan 8.150 nan 0.000 0.458 72 S N -2.169 113.627 115.700 0.160 0.000 2.428 72 S HA -0.064 4.405 4.470 -0.002 0.000 0.230 72 S C 1.663 176.379 174.600 0.193 0.000 1.014 72 S CA 1.185 59.473 58.200 0.146 0.000 0.957 72 S CB -0.348 62.935 63.200 0.139 0.000 0.784 72 S HN 0.765 nan 8.310 nan 0.000 0.499 73 Y N 0.938 121.310 120.300 0.119 0.000 2.479 73 Y HA 0.269 4.818 4.550 -0.001 0.000 0.283 73 Y C 1.821 177.764 175.900 0.072 0.000 1.109 73 Y CA 0.112 58.294 58.100 0.137 0.000 1.239 73 Y CB -0.183 38.420 38.460 0.239 0.000 1.108 73 Y HN 0.136 nan 8.280 nan 0.000 0.548 74 L N 1.597 122.921 121.223 0.167 0.000 2.012 74 L HA -0.045 4.294 4.340 -0.002 0.000 0.210 74 L C -0.999 175.769 176.870 -0.170 0.000 1.073 74 L CA 2.022 56.730 54.840 -0.220 0.000 0.748 74 L CB -1.586 40.175 42.059 -0.498 0.000 0.891 74 L HN 0.037 nan 8.230 nan 0.000 0.431 75 P HA -0.110 nan 4.420 nan 0.000 0.215 75 P C 1.838 179.077 177.300 -0.102 0.000 1.153 75 P CA 1.782 64.832 63.100 -0.084 0.000 0.853 75 P CB -0.027 31.645 31.700 -0.048 0.000 0.788 76 S N -1.192 114.427 115.700 -0.135 0.000 2.382 76 S HA -0.198 4.271 4.470 -0.002 0.000 0.228 76 S C 2.118 176.589 174.600 -0.215 0.000 1.027 76 S CA 1.354 59.448 58.200 -0.178 0.000 0.991 76 S CB -1.489 61.572 63.200 -0.232 0.000 0.823 76 S HN 0.286 nan 8.310 nan 0.000 0.469 77 C N 1.661 120.812 119.300 -0.249 0.000 2.446 77 C HA 0.061 4.520 4.460 -0.002 0.000 0.277 77 C C 2.432 177.412 174.990 -0.017 0.000 1.275 77 C CA 0.430 59.371 59.018 -0.129 0.000 1.727 77 C CB -1.574 26.186 27.740 0.034 0.000 2.010 77 C HN 0.561 nan 8.230 nan 0.000 0.486 78 L N 1.276 122.469 121.223 -0.050 0.000 2.012 78 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 78 L C 3.000 179.861 176.870 -0.015 0.000 1.073 78 L CA 1.890 56.722 54.840 -0.013 0.000 0.748 78 L CB -0.738 41.293 42.059 -0.047 0.000 0.891 78 L HN 0.441 nan 8.230 nan 0.000 0.431 79 A N -0.996 121.793 122.820 -0.052 0.000 2.015 79 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 79 A C 2.330 179.869 177.584 -0.074 0.000 1.163 79 A CA 1.957 53.969 52.037 -0.042 0.000 0.646 79 A CB -0.727 18.245 19.000 -0.046 0.000 0.806 79 A HN 0.378 nan 8.150 nan 0.000 0.448 80 T N -0.744 113.715 114.554 -0.159 0.000 2.746 80 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 80 T C 1.547 176.051 174.700 -0.327 0.000 1.039 80 T CA 1.554 63.481 62.100 -0.288 0.000 1.142 80 T CB -0.338 68.233 68.868 -0.494 0.000 0.866 80 T HN 0.625 nan 8.240 nan 0.000 0.444 81 H N 0.040 119.103 119.070 -0.012 0.000 2.551 81 H HA 0.352 4.907 4.556 -0.002 0.000 0.271 81 H C 0.643 175.940 175.328 -0.052 0.000 0.984 81 H CA -0.184 55.854 56.048 -0.016 0.000 1.164 81 H CB -0.207 29.557 29.762 0.005 0.000 1.437 81 H HN 0.302 nan 8.280 nan 0.000 0.550 82 L N 3.673 124.907 121.223 0.018 0.000 2.506 82 L HA 0.030 4.369 4.340 -0.002 0.000 0.281 82 L C -1.610 175.125 176.870 -0.224 0.000 1.228 82 L CA -1.317 53.468 54.840 -0.091 0.000 0.850 82 L CB 0.009 42.069 42.059 0.001 0.000 1.110 82 L HN -0.007 nan 8.230 nan 0.000 0.496 83 P HA 0.306 nan 4.420 nan 0.000 0.275 83 P C -1.022 176.123 177.300 -0.257 0.000 1.227 83 P CA -0.190 62.497 63.100 -0.688 0.000 0.781 83 P CB 1.221 32.292 31.700 -1.047 0.000 0.906 84 L N 1.975 123.108 121.223 -0.150 0.000 2.354 84 L HA 0.386 4.725 4.340 -0.002 0.000 0.264 84 L C 0.969 177.823 176.870 -0.028 0.000 1.008 84 L CA -0.537 54.271 54.840 -0.053 0.000 0.819 84 L CB 2.406 44.461 42.059 -0.006 0.000 1.339 84 L HN 0.285 nan 8.230 nan 0.000 0.420 85 D N 0.957 121.358 120.400 0.002 0.000 2.431 85 D HA 0.203 4.842 4.640 -0.002 0.000 0.227 85 D C -0.418 175.907 176.300 0.042 0.000 1.030 85 D CA 0.684 54.698 54.000 0.024 0.000 0.897 85 D CB 1.678 42.499 40.800 0.035 0.000 1.058 85 D HN 0.081 nan 8.370 nan 0.000 0.500 86 L N 0.754 122.006 121.223 0.050 0.000 2.505 86 L HA 0.329 4.668 4.340 -0.002 0.000 0.259 86 L C -1.863 175.044 176.870 0.062 0.000 0.952 86 L CA -0.728 54.146 54.840 0.056 0.000 0.840 86 L CB 2.431 44.530 42.059 0.066 0.000 1.358 86 L HN -0.337 nan 8.230 nan 0.000 0.409 87 V N 5.569 125.522 119.914 0.064 0.000 2.407 87 V HA 0.506 4.626 4.120 -0.002 0.000 0.291 87 V C -0.028 176.133 176.094 0.112 0.000 1.018 87 V CA -0.418 61.933 62.300 0.085 0.000 0.842 87 V CB 1.484 33.341 31.823 0.057 0.000 0.996 87 V HN 0.587 nan 8.190 nan 0.000 0.426 88 I N 6.333 126.997 120.570 0.156 0.000 2.315 88 I HA 0.456 4.625 4.170 -0.002 0.000 0.291 88 I C -0.158 176.107 176.117 0.248 0.000 1.006 88 I CA 0.068 61.476 61.300 0.181 0.000 1.265 88 I CB 0.902 39.031 38.000 0.215 0.000 1.387 88 I HN 0.484 nan 8.210 nan 0.000 0.475 92 G N -0.768 108.117 108.800 0.143 0.000 2.480 92 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.193 92 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.193 92 G C 0.679 175.608 174.900 0.050 0.000 1.004 92 G CA 0.357 45.537 45.100 0.134 0.000 0.696 92 G HN 0.542 nan 8.290 nan 0.000 0.478 93 T N 1.713 116.291 114.554 0.040 0.000 2.720 93 T HA -0.108 4.241 4.350 -0.002 0.000 0.268 93 T C 2.179 176.962 174.700 0.138 0.000 1.037 93 T CA 1.654 63.773 62.100 0.032 0.000 1.144 93 T CB -0.257 68.591 68.868 -0.033 0.000 0.864 93 T HN 0.374 nan 8.240 nan 0.000 0.444 94 N N 1.260 120.020 118.700 0.101 0.000 2.331 94 N HA -0.060 4.679 4.740 -0.002 0.000 0.180 94 N C 1.292 176.833 175.510 0.052 0.000 1.019 94 N CA 0.905 54.022 53.050 0.111 0.000 0.881 94 N CB -0.361 38.174 38.487 0.080 0.000 0.972 94 N HN 0.444 nan 8.380 nan 0.000 0.435 95 D N -0.472 119.893 120.400 -0.058 0.000 2.263 95 D HA -0.103 4.536 4.640 -0.002 0.000 0.208 95 D C 1.718 178.024 176.300 0.009 0.000 0.971 95 D CA 1.107 55.006 54.000 -0.168 0.000 0.867 95 D CB -0.254 40.459 40.800 -0.144 0.000 0.929 95 D HN 0.387 nan 8.370 nan 0.000 0.492 96 T N -2.143 112.445 114.554 0.058 0.000 3.148 96 T HA 0.052 4.401 4.350 -0.002 0.000 0.253 96 T C 0.667 175.384 174.700 0.029 0.000 1.134 96 T CA -0.322 61.818 62.100 0.068 0.000 1.051 96 T CB -0.125 68.795 68.868 0.087 0.000 0.959 96 T HN -0.092 nan 8.240 nan 0.000 0.525 97 K N 0.906 121.230 120.400 -0.127 0.000 2.436 97 K HA 0.421 4.740 4.320 -0.002 0.000 0.275 97 K C 1.551 177.890 176.600 -0.436 0.000 0.999 97 K CA 0.067 56.022 56.287 -0.552 0.000 0.980 97 K CB 0.535 32.401 32.500 -1.057 0.000 0.919 97 K HN 0.194 nan 8.250 nan 0.000 0.484 98 A N 3.148 125.758 122.820 -0.350 0.000 1.940 98 A HA -0.215 4.104 4.320 -0.002 0.000 0.219 98 A C 1.864 179.354 177.584 -0.157 0.000 1.176 98 A CA 1.589 53.522 52.037 -0.174 0.000 0.631 98 A CB -0.852 18.085 19.000 -0.105 0.000 0.814 98 A HN 0.888 nan 8.150 nan 0.000 0.446 99 Y N -3.341 116.793 120.300 -0.276 0.000 2.497 99 Y HA 0.099 4.648 4.550 -0.002 0.000 0.292 99 Y C 1.643 177.384 175.900 -0.266 0.000 1.137 99 Y CA 0.524 58.445 58.100 -0.298 0.000 1.285 99 Y CB -0.943 37.280 38.460 -0.394 0.000 0.991 99 Y HN 0.214 nan 8.280 nan 0.000 0.556 100 F N 0.806 120.646 119.950 -0.182 0.000 2.615 100 F HA 0.156 4.682 4.527 -0.002 0.000 0.297 100 F C 0.897 176.668 175.800 -0.047 0.000 1.124 100 F CA 0.284 58.228 58.000 -0.093 0.000 1.451 100 F CB -0.128 38.767 39.000 -0.176 0.000 1.103 100 F HN -0.152 nan 8.300 nan 0.000 0.569 101 R N 0.825 121.379 120.500 0.091 0.000 3.405 101 R HA -0.209 4.130 4.340 -0.002 0.000 0.258 101 R C -0.429 175.905 176.300 0.057 0.000 1.030 101 R CA 0.300 56.434 56.100 0.057 0.000 0.691 101 R CB -1.817 28.514 30.300 0.052 0.000 1.093 101 R HN 0.304 nan 8.270 nan 0.000 0.448 102 R N 0.541 121.077 120.500 0.060 0.000 2.407 102 R HA 0.249 4.589 4.340 -0.002 0.000 0.303 102 R C 0.734 177.042 176.300 0.012 0.000 0.981 102 R CA -0.068 56.051 56.100 0.031 0.000 0.905 102 R CB 1.348 31.656 30.300 0.014 0.000 1.099 102 R HN 0.203 nan 8.270 nan 0.000 0.459 103 T N -0.397 114.160 114.554 0.005 0.000 2.874 103 T HA 0.230 4.580 4.350 -0.002 0.000 0.281 103 T C -1.870 172.825 174.700 -0.007 0.000 0.994 103 T CA -1.846 60.252 62.100 -0.004 0.000 1.015 103 T CB 1.392 70.256 68.868 -0.007 0.000 1.028 103 T HN 0.228 nan 8.240 nan 0.000 0.523 104 P HA -0.086 nan 4.420 nan 0.000 0.216 104 P C 1.670 178.972 177.300 0.004 0.000 1.150 104 P CA 0.376 63.462 63.100 -0.024 0.000 0.843 104 P CB -0.077 31.593 31.700 -0.050 0.000 0.787 105 L N 0.112 121.333 121.223 -0.004 0.000 2.017 105 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 105 L C 1.587 178.463 176.870 0.011 0.000 1.073 105 L CA 2.110 56.950 54.840 -0.000 0.000 0.745 105 L CB -1.460 40.588 42.059 -0.018 0.000 0.894 105 L HN -0.127 nan 8.230 nan 0.000 0.432 106 D N -0.147 120.257 120.400 0.006 0.000 2.123 106 D HA -0.207 4.432 4.640 -0.002 0.000 0.196 106 D C 2.312 178.623 176.300 0.018 0.000 0.992 106 D CA 2.055 56.058 54.000 0.005 0.000 0.833 106 D CB -0.142 40.658 40.800 0.001 0.000 0.954 106 D HN 0.484 nan 8.370 nan 0.000 0.455 107 I N 1.111 121.704 120.570 0.038 0.000 2.252 107 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 107 I C 2.546 178.770 176.117 0.177 0.000 1.102 107 I CA 0.834 62.185 61.300 0.084 0.000 1.385 107 I CB -0.285 37.764 38.000 0.083 0.000 1.064 107 I HN -0.093 nan 8.210 nan 0.000 0.414 108 A N 1.210 124.157 122.820 0.211 0.000 1.940 108 A HA -0.173 4.146 4.320 -0.002 0.000 0.219 108 A C 2.309 179.920 177.584 0.044 0.000 1.176 108 A CA 1.498 53.658 52.037 0.206 0.000 0.631 108 A CB -0.861 18.243 19.000 0.172 0.000 0.814 108 A HN 0.386 nan 8.150 nan 0.000 0.446 109 L N -0.387 120.852 121.223 0.026 0.000 2.083 109 L HA -0.028 4.311 4.340 -0.002 0.000 0.209 109 L C 2.028 178.897 176.870 -0.002 0.000 1.083 109 L CA 0.374 55.213 54.840 -0.002 0.000 0.752 109 L CB -0.960 41.095 42.059 -0.007 0.000 0.899 109 L HN 0.483 nan 8.230 nan 0.000 0.433 113 V N 3.449 123.362 119.914 -0.003 0.000 2.332 113 V HA -0.078 4.041 4.120 -0.002 0.000 0.248 113 V C 2.546 178.644 176.094 0.006 0.000 1.055 113 V CA 2.423 64.727 62.300 0.007 0.000 1.038 113 V CB -0.934 30.897 31.823 0.013 0.000 0.651 113 V HN 0.553 nan 8.190 nan 0.000 0.450 114 L N -0.679 120.550 121.223 0.009 0.000 2.056 114 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 114 L C 2.497 179.362 176.870 -0.007 0.000 1.078 114 L CA 1.028 55.873 54.840 0.009 0.000 0.749 114 L CB -0.789 41.302 42.059 0.053 0.000 0.901 114 L HN 0.185 nan 8.230 nan 0.000 0.433 115 V N -0.220 119.691 119.914 -0.005 0.000 2.282 115 V HA -0.323 3.796 4.120 -0.002 0.000 0.249 115 V C 2.594 178.691 176.094 0.005 0.000 1.057 115 V CA 2.516 64.817 62.300 0.002 0.000 1.032 115 V CB -0.915 30.910 31.823 0.004 0.000 0.645 115 V HN 0.491 nan 8.190 nan 0.000 0.447 116 T N -0.697 113.861 114.554 0.007 0.000 2.788 116 T HA -0.256 4.093 4.350 -0.002 0.000 0.268 116 T C 1.916 176.616 174.700 0.000 0.000 1.044 116 T CA 1.604 63.709 62.100 0.010 0.000 1.139 116 T CB -0.276 68.601 68.868 0.015 0.000 0.867 116 T HN 0.569 nan 8.240 nan 0.000 0.454 117 Q N 0.196 119.990 119.800 -0.009 0.000 2.096 117 Q HA -0.087 4.252 4.340 -0.002 0.000 0.204 117 Q C 2.531 178.515 176.000 -0.028 0.000 0.982 117 Q CA 1.211 57.000 55.803 -0.023 0.000 0.850 117 Q CB -0.361 28.353 28.738 -0.041 0.000 0.901 117 Q HN 0.367 nan 8.270 nan 0.000 0.422 118 V N 0.878 120.776 119.914 -0.026 0.000 2.323 118 V HA -0.221 3.898 4.120 -0.002 0.000 0.244 118 V C 2.124 178.217 176.094 -0.002 0.000 1.041 118 V CA 1.406 63.694 62.300 -0.019 0.000 1.025 118 V CB -0.437 31.380 31.823 -0.010 0.000 0.656 118 V HN 0.348 nan 8.190 nan 0.000 0.451 119 L N 0.761 121.987 121.223 0.005 0.000 2.191 119 L HA -0.112 4.227 4.340 -0.002 0.000 0.212 119 L C 2.283 179.159 176.870 0.009 0.000 1.103 119 L CA 1.874 56.720 54.840 0.011 0.000 0.769 119 L CB -0.818 41.249 42.059 0.014 0.000 0.908 119 L HN 0.575 nan 8.230 nan 0.000 0.438 120 T N -4.891 109.666 114.554 0.005 0.000 3.163 120 T HA 0.045 4.394 4.350 -0.002 0.000 0.252 120 T C 1.501 176.204 174.700 0.004 0.000 1.056 120 T CA 0.356 62.459 62.100 0.005 0.000 0.947 120 T CB 0.017 68.887 68.868 0.004 0.000 1.016 120 T HN 0.302 nan 8.240 nan 0.000 0.554 121 S N 0.686 116.389 115.700 0.004 0.000 2.593 121 S HA 0.500 4.970 4.470 -0.002 0.000 0.217 121 S C 1.181 175.793 174.600 0.019 0.000 0.966 121 S CA -0.205 57.997 58.200 0.004 0.000 0.914 121 S CB -0.479 62.719 63.200 -0.003 0.000 0.776 121 S HN 0.765 nan 8.310 nan 0.000 0.523 122 A N 0.972 123.806 122.820 0.024 0.000 2.565 122 A HA 0.471 4.790 4.320 -0.002 0.000 0.237 122 A C 1.630 179.237 177.584 0.037 0.000 1.053 122 A CA 0.437 52.496 52.037 0.037 0.000 0.755 122 A CB -1.078 17.941 19.000 0.031 0.000 0.980 122 A HN 1.566 nan 8.150 nan 0.000 0.506 123 G N 1.330 110.165 108.800 0.060 0.000 2.284 123 G HA2 0.054 4.014 3.960 -0.002 0.000 0.247 123 G HA3 0.054 4.014 3.960 -0.002 0.000 0.247 123 G C 1.900 176.831 174.900 0.052 0.000 1.012 123 G CA 0.973 46.100 45.100 0.046 0.000 0.618 123 G HN 2.919 nan 8.290 nan 0.000 0.521 124 G N -0.984 107.844 108.800 0.047 0.000 2.652 124 G HA2 -0.107 3.852 3.960 -0.002 0.000 0.318 124 G HA3 -0.107 3.852 3.960 -0.002 0.000 0.318 124 G C 0.433 175.343 174.900 0.015 0.000 1.295 124 G CA 1.473 46.593 45.100 0.033 0.000 0.999 124 G HN 1.607 nan 8.290 nan 0.000 0.548 125 V N 1.797 121.718 119.914 0.013 0.000 2.320 125 V HA 0.543 4.662 4.120 -0.002 0.000 0.265 125 V C 1.418 177.512 176.094 0.001 0.000 1.048 125 V CA 1.079 63.379 62.300 0.001 0.000 0.865 125 V CB -0.043 31.776 31.823 -0.008 0.000 1.043 125 V HN 2.572 nan 8.190 nan 0.000 0.474 126 G N 3.790 112.586 108.800 -0.008 0.000 2.198 126 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.260 126 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.260 126 G C 0.317 175.193 174.900 -0.040 0.000 1.025 126 G CA 0.598 45.685 45.100 -0.021 0.000 0.769 126 G HN 1.070 nan 8.290 nan 0.000 0.507 127 T N -3.817 110.712 114.554 -0.041 0.000 2.949 127 T HA 0.680 5.029 4.350 -0.002 0.000 0.287 127 T C 1.391 176.002 174.700 -0.148 0.000 1.034 127 T CA 0.744 62.772 62.100 -0.121 0.000 1.018 127 T CB 1.733 70.548 68.868 -0.089 0.000 1.135 127 T HN 0.885 nan 8.240 nan 0.000 0.532 128 T N -1.568 112.802 114.554 -0.307 0.000 3.144 128 T HA 0.246 4.595 4.350 -0.002 0.000 0.249 128 T C 0.118 174.730 174.700 -0.148 0.000 1.089 128 T CA -0.326 61.640 62.100 -0.224 0.000 0.989 128 T CB -0.960 67.762 68.868 -0.243 0.000 0.992 128 T HN 0.636 nan 8.240 nan 0.000 0.540 129 Y N 2.958 123.258 120.300 0.000 0.000 2.304 129 Y HA 0.401 4.950 4.550 -0.001 0.000 0.327 129 Y C -1.799 174.103 175.900 0.003 0.000 1.209 129 Y CA -2.750 55.352 58.100 0.003 0.000 1.299 129 Y CB 0.822 39.286 38.460 0.006 0.000 1.249 129 Y HN 0.089 nan 8.280 nan 0.000 0.519 130 P HA 0.197 nan 4.420 nan 0.000 0.278 130 P C -1.107 176.239 177.300 0.078 0.000 1.258 130 P CA -0.523 62.636 63.100 0.098 0.000 0.811 130 P CB 0.906 32.653 31.700 0.077 0.000 1.063 131 A N 2.474 125.325 122.820 0.051 0.000 2.462 131 A HA 0.392 4.712 4.320 -0.002 0.000 0.243 131 A C -1.767 175.836 177.584 0.032 0.000 1.076 131 A CA -0.952 51.107 52.037 0.036 0.000 0.773 131 A CB -1.329 17.687 19.000 0.026 0.000 1.010 131 A HN 0.455 nan 8.150 nan 0.000 0.493 132 P HA 0.176 nan 4.420 nan 0.000 0.272 132 P C -0.466 176.851 177.300 0.028 0.000 1.230 132 P CA -0.236 62.879 63.100 0.025 0.000 0.788 132 P CB 0.597 32.311 31.700 0.023 0.000 0.949 133 K N -0.027 120.393 120.400 0.033 0.000 2.149 133 K HA 0.375 4.694 4.320 -0.002 0.000 0.245 133 K C -0.105 176.519 176.600 0.041 0.000 1.024 133 K CA -0.499 55.809 56.287 0.036 0.000 0.899 133 K CB 0.428 32.952 32.500 0.039 0.000 1.038 133 K HN 0.190 nan 8.250 nan 0.000 0.496 134 V N 1.902 121.843 119.914 0.045 0.000 2.914 134 V HA 0.504 4.623 4.120 -0.002 0.000 0.314 134 V C -1.816 174.315 176.094 0.063 0.000 1.084 134 V CA -0.992 61.340 62.300 0.053 0.000 0.963 134 V CB 1.898 33.749 31.823 0.046 0.000 1.025 134 V HN 0.520 nan 8.190 nan 0.000 0.432 135 L N 5.942 127.209 121.223 0.073 0.000 2.406 135 L HA 0.633 4.972 4.340 -0.002 0.000 0.270 135 L C -0.832 176.096 176.870 0.097 0.000 0.982 135 L CA -0.077 54.810 54.840 0.078 0.000 0.843 135 L CB 1.780 43.868 42.059 0.049 0.000 1.225 135 L HN 0.457 nan 8.230 nan 0.000 0.412 136 V N 5.971 125.960 119.914 0.125 0.000 2.455 136 V HA 0.371 4.491 4.120 -0.002 0.000 0.273 136 V C -0.124 176.067 176.094 0.161 0.000 1.045 136 V CA -0.288 62.098 62.300 0.144 0.000 0.976 136 V CB 1.323 33.255 31.823 0.182 0.000 0.993 136 V HN 0.521 nan 8.190 nan 0.000 0.475 137 V N 5.012 125.024 119.914 0.163 0.000 2.407 137 V HA 0.359 4.478 4.120 -0.002 0.000 0.291 137 V C 0.269 176.538 176.094 0.292 0.000 1.018 137 V CA -0.620 61.747 62.300 0.112 0.000 0.842 137 V CB 2.015 33.894 31.823 0.094 0.000 0.996 137 V HN 0.969 nan 8.190 nan 0.000 0.426 138 S N 6.786 122.668 115.700 0.302 0.000 2.531 138 S HA 0.454 4.923 4.470 -0.002 0.000 0.279 138 S C -2.119 172.503 174.600 0.036 0.000 1.305 138 S CA -1.025 57.300 58.200 0.208 0.000 1.058 138 S CB 0.914 64.178 63.200 0.106 0.000 0.899 138 S HN 0.611 nan 8.310 nan 0.000 0.493 139 P HA 0.372 nan 4.420 nan 0.000 0.274 139 P C -2.794 174.492 177.300 -0.024 0.000 1.246 139 P CA -1.740 61.380 63.100 0.033 0.000 0.795 139 P CB -0.721 31.003 31.700 0.041 0.000 1.006 140 P HA 0.290 nan 4.420 nan 0.000 0.274 140 P C -2.391 174.874 177.300 -0.058 0.000 1.237 140 P CA -1.596 61.478 63.100 -0.043 0.000 0.793 140 P CB -1.350 30.334 31.700 -0.028 0.000 0.977 141 P HA 0.069 nan 4.420 nan 0.000 0.267 141 P C -0.052 177.180 177.300 -0.114 0.000 1.200 141 P CA 0.220 63.261 63.100 -0.099 0.000 0.772 141 P CB 0.260 31.906 31.700 -0.090 0.000 0.855 142 L N 1.199 122.323 121.223 -0.165 0.000 2.479 142 L HA 0.346 4.685 4.340 -0.002 0.000 0.270 142 L C 0.952 177.723 176.870 -0.164 0.000 1.236 142 L CA 0.162 54.864 54.840 -0.230 0.000 0.823 142 L CB -0.113 41.735 42.059 -0.352 0.000 1.098 142 L HN 0.426 nan 8.230 nan 0.000 0.500 143 A N 1.478 124.196 122.820 -0.171 0.000 2.437 143 A HA 0.843 5.162 4.320 -0.002 0.000 0.292 143 A C -2.501 175.022 177.584 -0.102 0.000 1.173 143 A CA -1.479 50.494 52.037 -0.108 0.000 0.785 143 A CB 0.672 19.628 19.000 -0.073 0.000 1.351 143 A HN 0.481 nan 8.150 nan 0.000 0.431 147 H N 3.369 122.572 119.070 0.223 0.000 2.690 147 H HA 0.188 4.743 4.556 -0.002 0.000 0.314 147 H C -1.562 173.890 175.328 0.207 0.000 1.069 147 H CA -0.871 55.309 56.048 0.219 0.000 1.436 147 H CB 2.130 32.051 29.762 0.265 0.000 1.462 147 H HN -0.090 nan 8.280 nan 0.000 0.511 148 P HA -0.178 nan 4.420 nan 0.000 0.218 148 P C 1.826 179.333 177.300 0.346 0.000 1.149 148 P CA 1.082 64.292 63.100 0.183 0.000 0.817 148 P CB 0.037 31.785 31.700 0.080 0.000 0.785 149 W N 0.221 121.755 121.300 0.390 0.000 2.379 149 W HA -0.123 4.537 4.660 -0.000 0.000 0.307 149 W C 1.956 178.596 176.519 0.202 0.000 1.200 149 W CA 0.710 58.165 57.345 0.183 0.000 1.297 149 W CB -0.861 28.602 29.460 0.004 0.000 1.140 149 W HN -0.150 nan 8.180 nan 0.000 0.507 150 F N 1.238 121.293 119.950 0.175 0.000 2.126 150 F HA -0.311 4.215 4.527 -0.002 0.000 0.299 150 F C 2.727 178.565 175.800 0.063 0.000 1.096 150 F CA 1.611 59.662 58.000 0.085 0.000 1.255 150 F CB -0.541 38.576 39.000 0.195 0.000 0.997 150 F HN -0.051 nan 8.300 nan 0.000 0.479 151 Q N 0.370 120.329 119.800 0.265 0.000 2.096 151 Q HA -0.237 4.103 4.340 -0.002 0.000 0.204 151 Q C 2.248 178.271 176.000 0.038 0.000 0.982 151 Q CA 1.650 57.537 55.803 0.140 0.000 0.850 151 Q CB -0.359 28.449 28.738 0.116 0.000 0.901 151 Q HN 0.491 nan 8.270 nan 0.000 0.422 152 L N 0.451 121.634 121.223 -0.065 0.000 2.005 152 L HA -0.175 4.164 4.340 -0.002 0.000 0.207 152 L C 2.464 179.157 176.870 -0.295 0.000 1.072 152 L CA 1.143 55.870 54.840 -0.188 0.000 0.744 152 L CB -0.526 41.369 42.059 -0.274 0.000 0.895 152 L HN 0.367 nan 8.230 nan 0.000 0.433 153 I N -4.326 115.945 120.570 -0.499 0.000 2.676 153 I HA -0.200 3.969 4.170 -0.002 0.000 0.259 153 I C 1.540 177.393 176.117 -0.440 0.000 1.194 153 I CA 1.452 62.448 61.300 -0.506 0.000 1.473 153 I CB -0.302 37.325 38.000 -0.623 0.000 1.096 153 I HN 0.024 nan 8.210 nan 0.000 0.443 154 F N 1.904 121.757 119.950 -0.162 0.000 2.639 154 F HA 0.301 4.826 4.527 -0.002 0.000 0.300 154 F C 1.076 176.813 175.800 -0.106 0.000 1.109 154 F CA -0.550 57.370 58.000 -0.134 0.000 1.335 154 F CB 0.091 39.012 39.000 -0.132 0.000 1.014 154 F HN 0.096 nan 8.300 nan 0.000 0.537 155 E N 0.567 120.782 120.200 0.026 0.000 2.558 155 E HA 0.175 4.524 4.350 -0.002 0.000 0.255 155 E C 1.368 177.973 176.600 0.009 0.000 0.968 155 E CA 0.976 57.383 56.400 0.011 0.000 0.939 155 E CB 0.250 29.939 29.700 -0.019 0.000 0.921 155 E HN 0.544 nan 8.360 nan 0.000 0.477 156 G N 2.940 111.748 108.800 0.012 0.000 2.184 156 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.264 156 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.264 156 G C 0.834 175.742 174.900 0.013 0.000 0.975 156 G CA 0.485 45.588 45.100 0.004 0.000 0.642 156 G HN 0.796 nan 8.290 nan 0.000 0.536 157 G N 0.072 108.902 108.800 0.050 0.000 2.394 157 G HA2 0.026 3.985 3.960 -0.002 0.000 0.214 157 G HA3 0.026 3.985 3.960 -0.002 0.000 0.214 157 G C 1.226 176.123 174.900 -0.007 0.000 1.176 157 G CA 1.591 46.738 45.100 0.077 0.000 0.786 157 G HN 0.673 nan 8.290 nan 0.000 0.533 158 E N -0.193 119.980 120.200 -0.045 0.000 2.070 158 E HA -0.291 4.058 4.350 -0.002 0.000 0.197 158 E C 2.430 178.993 176.600 -0.063 0.000 1.004 158 E CA 1.608 57.959 56.400 -0.082 0.000 0.805 158 E CB -0.144 29.507 29.700 -0.082 0.000 0.744 158 E HN 0.372 nan 8.360 nan 0.000 0.451 159 Q N 0.949 120.723 119.800 -0.044 0.000 2.096 159 Q HA -0.184 4.155 4.340 -0.002 0.000 0.204 159 Q C 1.804 177.776 176.000 -0.048 0.000 0.982 159 Q CA 2.078 57.855 55.803 -0.042 0.000 0.850 159 Q CB -0.015 28.704 28.738 -0.031 0.000 0.901 159 Q HN 0.214 nan 8.270 nan 0.000 0.422 160 K N -0.773 119.602 120.400 -0.041 0.000 2.057 160 K HA -0.107 4.212 4.320 -0.002 0.000 0.207 160 K C 2.116 178.670 176.600 -0.077 0.000 1.049 160 K CA 1.719 57.977 56.287 -0.048 0.000 0.931 160 K CB -0.366 32.118 32.500 -0.028 0.000 0.714 160 K HN 0.513 nan 8.250 nan 0.000 0.440 161 T N -0.802 113.704 114.554 -0.080 0.000 2.881 161 T HA -0.153 4.196 4.350 -0.002 0.000 0.270 161 T C 2.088 176.718 174.700 -0.117 0.000 1.068 161 T CA 1.695 63.730 62.100 -0.110 0.000 1.131 161 T CB -0.854 67.945 68.868 -0.116 0.000 0.871 161 T HN 0.337 nan 8.240 nan 0.000 0.479 162 T N -0.062 114.435 114.554 -0.095 0.000 2.929 162 T HA -0.030 4.319 4.350 -0.002 0.000 0.271 162 T C 1.624 176.268 174.700 -0.093 0.000 1.085 162 T CA 0.864 62.912 62.100 -0.087 0.000 1.125 162 T CB -0.276 68.551 68.868 -0.070 0.000 0.874 162 T HN 0.326 nan 8.240 nan 0.000 0.494 163 E N 0.701 120.839 120.200 -0.103 0.000 2.447 163 E HA 0.288 4.637 4.350 -0.002 0.000 0.195 163 E C 2.074 178.579 176.600 -0.158 0.000 1.028 163 E CA 0.030 56.366 56.400 -0.108 0.000 0.876 163 E CB -0.152 29.496 29.700 -0.086 0.000 0.885 163 E HN 0.518 nan 8.360 nan 0.000 0.500 164 L N 0.458 121.545 121.223 -0.227 0.000 2.093 164 L HA -0.072 4.267 4.340 -0.002 0.000 0.208 164 L C 2.419 179.066 176.870 -0.372 0.000 1.085 164 L CA 1.067 55.642 54.840 -0.442 0.000 0.755 164 L CB -0.504 41.188 42.059 -0.610 0.000 0.904 164 L HN 0.057 nan 8.230 nan 0.000 0.435 165 A N 0.245 122.968 122.820 -0.163 0.000 1.902 165 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 165 A C 2.431 179.945 177.584 -0.117 0.000 1.181 165 A CA 1.820 53.863 52.037 0.010 0.000 0.623 165 A CB -0.546 18.489 19.000 0.059 0.000 0.818 165 A HN 0.344 nan 8.150 nan 0.000 0.443 166 R N -0.070 120.357 120.500 -0.121 0.000 2.070 166 R HA -0.129 4.210 4.340 -0.002 0.000 0.233 166 R C 2.166 178.385 176.300 -0.135 0.000 1.137 166 R CA 2.252 58.276 56.100 -0.127 0.000 0.945 166 R CB -0.510 29.736 30.300 -0.090 0.000 0.845 166 R HN 0.502 nan 8.270 nan 0.000 0.430 167 V N -1.597 118.257 119.914 -0.099 0.000 2.453 167 V HA -0.142 3.977 4.120 -0.002 0.000 0.247 167 V C 1.991 178.127 176.094 0.069 0.000 1.048 167 V CA 1.167 63.450 62.300 -0.029 0.000 1.049 167 V CB -0.993 30.827 31.823 -0.004 0.000 0.672 167 V HN 0.210 nan 8.190 nan 0.000 0.457 168 Y N 1.337 121.553 120.300 -0.141 0.000 2.200 168 Y HA -0.028 4.521 4.550 -0.001 0.000 0.290 168 Y C 3.238 178.871 175.900 -0.445 0.000 1.137 168 Y CA 1.103 59.119 58.100 -0.140 0.000 1.163 168 Y CB -1.184 37.329 38.460 0.088 0.000 0.988 168 Y HN 0.397 nan 8.280 nan 0.000 0.518 169 S N -0.178 115.093 115.700 -0.714 0.000 2.382 169 S HA -0.184 4.285 4.470 -0.002 0.000 0.228 169 S C 2.312 176.704 174.600 -0.347 0.000 1.027 169 S CA 1.140 58.754 58.200 -0.977 0.000 0.991 169 S CB -0.422 62.244 63.200 -0.890 0.000 0.823 169 S HN 0.430 nan 8.310 nan 0.000 0.469 170 A N 1.326 124.026 122.820 -0.200 0.000 1.873 170 A HA 0.019 4.339 4.320 -0.002 0.000 0.215 170 A C 2.151 179.725 177.584 -0.017 0.000 1.186 170 A CA 1.626 53.614 52.037 -0.082 0.000 0.616 170 A CB -0.943 18.015 19.000 -0.070 0.000 0.823 170 A HN 0.574 nan 8.150 nan 0.000 0.442 171 L N -0.121 121.088 121.223 -0.023 0.000 2.012 171 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 171 L C 2.620 179.538 176.870 0.080 0.000 1.073 171 L CA 2.427 57.282 54.840 0.025 0.000 0.748 171 L CB -0.763 41.297 42.059 0.001 0.000 0.891 171 L HN 0.327 nan 8.230 nan 0.000 0.431 172 A N -1.532 121.306 122.820 0.030 0.000 1.930 172 A HA -0.206 4.114 4.320 -0.002 0.000 0.217 172 A C 2.517 180.150 177.584 0.081 0.000 1.175 172 A CA 1.828 53.910 52.037 0.075 0.000 0.627 172 A CB -1.152 17.927 19.000 0.133 0.000 0.815 172 A HN 0.568 nan 8.150 nan 0.000 0.443 173 S N -1.415 114.316 115.700 0.053 0.000 2.359 173 S HA -0.097 4.372 4.470 -0.002 0.000 0.224 173 S C 0.868 175.525 174.600 0.094 0.000 1.035 173 S CA 0.735 58.971 58.200 0.061 0.000 1.018 173 S CB -0.506 62.717 63.200 0.038 0.000 0.876 173 S HN 0.453 nan 8.310 nan 0.000 0.448 177 V N -2.185 117.764 119.914 0.058 0.000 3.040 177 V HA 0.779 4.898 4.120 -0.002 0.000 0.312 177 V C -2.718 173.441 176.094 0.109 0.000 1.115 177 V CA -2.579 59.764 62.300 0.071 0.000 0.998 177 V CB 2.038 33.902 31.823 0.068 0.000 1.042 177 V HN -0.064 nan 8.190 nan 0.000 0.433 178 P HA 0.385 nan 4.420 nan 0.000 0.269 178 P C -1.288 176.144 177.300 0.221 0.000 1.209 178 P CA 0.258 63.442 63.100 0.141 0.000 0.776 178 P CB 0.194 31.948 31.700 0.090 0.000 0.876 179 F N 3.747 123.756 119.950 0.098 0.000 2.565 179 F HA 0.702 5.228 4.527 -0.001 0.000 0.313 179 F C -1.921 173.997 175.800 0.197 0.000 1.091 179 F CA -1.245 56.829 58.000 0.124 0.000 0.915 179 F CB 1.297 40.354 39.000 0.096 0.000 1.208 179 F HN 0.173 nan 8.300 nan 0.000 0.453 180 F N 5.011 124.291 119.950 -1.116 0.000 2.569 180 F HA 0.369 4.896 4.527 -0.001 0.000 0.312 180 F C -1.406 173.699 175.800 -1.159 0.000 1.109 180 F CA -0.811 56.638 58.000 -0.919 0.000 0.919 180 F CB 1.245 39.993 39.000 -0.421 0.000 1.211 180 F HN 0.474 nan 8.300 nan 0.000 0.446 181 D N 4.469 123.924 120.400 -1.575 0.000 2.396 181 D HA 0.431 5.070 4.640 -0.002 0.000 0.225 181 D C 0.827 176.484 176.300 -1.072 0.000 1.121 181 D CA 0.291 53.734 54.000 -0.929 0.000 0.853 181 D CB 1.755 42.320 40.800 -0.392 0.000 1.043 181 D HN 0.709 nan 8.370 nan 0.000 0.500 182 A N 3.324 125.791 122.820 -0.589 0.000 1.978 182 A HA -0.066 4.253 4.320 -0.002 0.000 0.220 182 A C 2.031 179.435 177.584 -0.299 0.000 1.170 182 A CA 1.681 53.517 52.037 -0.334 0.000 0.636 182 A CB -0.740 18.177 19.000 -0.138 0.000 0.810 182 A HN 0.629 nan 8.150 nan 0.000 0.448 183 G N -0.191 108.455 108.800 -0.256 0.000 2.535 183 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.218 183 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.218 183 G C 1.723 176.504 174.900 -0.197 0.000 1.122 183 G CA 1.414 46.400 45.100 -0.190 0.000 0.769 183 G HN 0.853 nan 8.290 nan 0.000 0.549 184 S N -0.043 115.490 115.700 -0.279 0.000 2.489 184 S HA -0.011 4.459 4.470 -0.002 0.000 0.228 184 S C 1.988 176.496 174.600 -0.154 0.000 0.995 184 S CA 1.350 59.419 58.200 -0.219 0.000 0.934 184 S CB 0.059 63.086 63.200 -0.288 0.000 0.771 184 S HN 0.693 nan 8.310 nan 0.000 0.522 185 V N -1.106 118.714 119.914 -0.157 0.000 3.539 185 V HA 0.554 4.673 4.120 -0.002 0.000 0.262 185 V C 0.338 176.356 176.094 -0.127 0.000 1.381 185 V CA -0.244 62.002 62.300 -0.091 0.000 1.060 185 V CB -0.522 31.297 31.823 -0.006 0.000 0.842 185 V HN 0.643 nan 8.190 nan 0.000 0.445 186 I N -0.746 119.719 120.570 -0.174 0.000 2.969 186 I HA 0.903 5.072 4.170 -0.002 0.000 0.307 186 I C -0.497 175.513 176.117 -0.179 0.000 1.149 186 I CA -0.622 60.555 61.300 -0.205 0.000 1.008 186 I CB 2.317 40.112 38.000 -0.341 0.000 1.232 186 I HN 0.073 nan 8.210 nan 0.000 0.435 187 S N 1.162 116.771 115.700 -0.151 0.000 2.638 187 S HA 0.517 4.986 4.470 -0.002 0.000 0.298 187 S C -0.158 174.384 174.600 -0.095 0.000 1.111 187 S CA -0.669 57.467 58.200 -0.107 0.000 1.027 187 S CB 1.509 64.665 63.200 -0.074 0.000 1.064 187 S HN 0.671 nan 8.310 nan 0.000 0.525 188 T N 2.482 117.016 114.554 -0.034 0.000 2.775 188 T HA 0.203 4.552 4.350 -0.002 0.000 0.287 188 T C -0.340 174.384 174.700 0.039 0.000 0.909 188 T CA -0.153 61.977 62.100 0.051 0.000 1.081 188 T CB -0.130 68.756 68.868 0.030 0.000 0.891 188 T HN 0.549 nan 8.240 nan 0.000 0.544 189 D N 1.996 122.438 120.400 0.069 0.000 2.398 189 D HA 0.148 4.787 4.640 -0.002 0.000 0.210 189 D C 1.458 177.825 176.300 0.112 0.000 1.094 189 D CA -0.053 53.984 54.000 0.061 0.000 0.839 189 D CB 0.224 41.041 40.800 0.029 0.000 0.963 189 D HN 0.624 nan 8.370 nan 0.000 0.506 190 G N 0.848 109.753 108.800 0.176 0.000 2.484 190 G HA2 0.056 4.015 3.960 -0.002 0.000 0.235 190 G HA3 0.056 4.015 3.960 -0.002 0.000 0.235 190 G C 1.310 176.302 174.900 0.154 0.000 1.282 190 G CA -0.418 44.810 45.100 0.213 0.000 0.857 190 G HN 0.104 nan 8.290 nan 0.000 0.571 191 V N 1.200 121.217 119.914 0.171 0.000 2.688 191 V HA -0.137 3.982 4.120 -0.002 0.000 0.256 191 V C 2.273 178.460 176.094 0.154 0.000 1.084 191 V CA 2.670 65.058 62.300 0.146 0.000 1.103 191 V CB -0.423 31.491 31.823 0.151 0.000 0.688 191 V HN 0.890 nan 8.190 nan 0.000 0.480 192 D N -0.674 119.834 120.400 0.181 0.000 2.355 192 D HA 0.157 4.796 4.640 -0.002 0.000 0.218 192 D C 1.592 177.890 176.300 -0.004 0.000 1.004 192 D CA 0.938 55.044 54.000 0.176 0.000 0.880 192 D CB -0.154 40.820 40.800 0.290 0.000 0.911 192 D HN 0.617 nan 8.370 nan 0.000 0.528 193 G N 0.170 108.947 108.800 -0.038 0.000 2.179 193 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.260 193 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.260 193 G C 0.835 175.554 174.900 -0.302 0.000 0.977 193 G CA 0.572 45.594 45.100 -0.130 0.000 0.641 193 G HN 0.470 nan 8.290 nan 0.000 0.533 194 I N -1.316 119.009 120.570 -0.409 0.000 4.046 194 I HA 0.292 4.461 4.170 -0.002 0.000 0.285 194 I C 1.259 176.983 176.117 -0.656 0.000 1.183 194 I CA -0.159 60.701 61.300 -0.733 0.000 1.337 194 I CB 0.198 37.435 38.000 -1.272 0.000 1.478 194 I HN 0.181 nan 8.210 nan 0.000 0.452 195 H N -0.368 118.619 119.070 -0.139 0.000 2.669 195 H HA 0.476 5.031 4.556 -0.001 0.000 0.318 195 H C -0.951 174.545 175.328 0.280 0.000 1.429 195 H CA -0.519 55.509 56.048 -0.034 0.000 1.460 195 H CB 0.910 30.716 29.762 0.074 0.000 1.784 195 H HN -0.140 nan 8.280 nan 0.000 0.750 196 F N 0.535 120.717 119.950 0.387 0.000 2.425 196 F HA 0.248 4.774 4.527 -0.002 0.000 0.331 196 F C 0.892 176.883 175.800 0.317 0.000 1.085 196 F CA -1.141 57.018 58.000 0.264 0.000 1.028 196 F CB 1.613 40.744 39.000 0.218 0.000 1.177 196 F HN 0.514 nan 8.300 nan 0.000 0.487 197 T N -1.773 112.998 114.554 0.361 0.000 2.788 197 T HA 0.122 4.471 4.350 -0.002 0.000 0.287 197 T C 0.866 175.590 174.700 0.040 0.000 1.007 197 T CA -0.640 61.605 62.100 0.241 0.000 1.005 197 T CB 1.108 70.054 68.868 0.130 0.000 1.012 197 T HN 0.680 nan 8.240 nan 0.000 0.530 198 E N 0.501 120.692 120.200 -0.015 0.000 2.118 198 E HA -0.153 4.196 4.350 -0.002 0.000 0.195 198 E C 2.442 178.970 176.600 -0.119 0.000 0.992 198 E CA 1.205 57.495 56.400 -0.184 0.000 0.804 198 E CB -0.420 29.245 29.700 -0.058 0.000 0.741 198 E HN 0.781 nan 8.360 nan 0.000 0.458 199 A N 1.434 124.220 122.820 -0.057 0.000 1.898 199 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 199 A C 1.796 179.316 177.584 -0.107 0.000 1.181 199 A CA 1.621 53.619 52.037 -0.065 0.000 0.620 199 A CB -0.687 18.287 19.000 -0.042 0.000 0.819 199 A HN 0.217 nan 8.150 nan 0.000 0.442 200 N N 0.116 118.737 118.700 -0.131 0.000 2.069 200 N HA -0.177 4.562 4.740 -0.002 0.000 0.191 200 N C 1.601 176.943 175.510 -0.280 0.000 1.031 200 N CA 1.308 54.189 53.050 -0.282 0.000 0.852 200 N CB -0.221 38.031 38.487 -0.393 0.000 1.018 200 N HN 0.493 nan 8.380 nan 0.000 0.423 201 N N 0.828 119.458 118.700 -0.117 0.000 2.104 201 N HA -0.168 4.571 4.740 -0.002 0.000 0.190 201 N C 1.868 177.388 175.510 0.018 0.000 1.024 201 N CA 0.916 53.991 53.050 0.041 0.000 0.853 201 N CB -0.127 38.335 38.487 -0.042 0.000 1.008 201 N HN 0.223 nan 8.380 nan 0.000 0.424 202 R N 1.749 122.218 120.500 -0.051 0.000 2.066 202 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 202 R C 1.284 177.554 176.300 -0.050 0.000 1.131 202 R CA 1.608 57.686 56.100 -0.037 0.000 0.955 202 R CB -0.664 29.606 30.300 -0.049 0.000 0.851 202 R HN 0.088 nan 8.270 nan 0.000 0.432 203 D N 0.213 120.560 120.400 -0.088 0.000 2.144 203 D HA -0.145 4.494 4.640 -0.002 0.000 0.199 203 D C 1.802 178.033 176.300 -0.114 0.000 0.984 203 D CA 1.155 55.096 54.000 -0.098 0.000 0.834 203 D CB -0.307 40.424 40.800 -0.116 0.000 0.955 203 D HN 0.202 nan 8.370 nan 0.000 0.465 204 L N 0.831 121.956 121.223 -0.164 0.000 2.056 204 L HA 0.054 4.393 4.340 -0.002 0.000 0.207 204 L C 2.187 178.958 176.870 -0.165 0.000 1.078 204 L CA 1.852 56.560 54.840 -0.219 0.000 0.749 204 L CB -0.894 40.918 42.059 -0.412 0.000 0.901 204 L HN 0.053 nan 8.230 nan 0.000 0.433 205 G N -1.275 107.521 108.800 -0.008 0.000 2.432 205 G HA2 -0.177 3.783 3.960 -0.002 0.000 0.219 205 G HA3 -0.177 3.783 3.960 -0.002 0.000 0.219 205 G C 1.511 176.395 174.900 -0.027 0.000 1.135 205 G CA 0.995 46.146 45.100 0.085 0.000 0.767 205 G HN 0.328 nan 8.290 nan 0.000 0.550 206 V N 1.283 121.163 119.914 -0.057 0.000 2.358 206 V HA -0.071 4.048 4.120 -0.002 0.000 0.246 206 V C 3.266 179.285 176.094 -0.125 0.000 1.047 206 V CA 1.910 64.162 62.300 -0.079 0.000 1.035 206 V CB -0.622 31.163 31.823 -0.063 0.000 0.658 206 V HN 0.466 nan 8.190 nan 0.000 0.452 207 A N -0.233 122.498 122.820 -0.148 0.000 1.873 207 A HA -0.113 4.206 4.320 -0.002 0.000 0.215 207 A C 2.187 179.523 177.584 -0.413 0.000 1.186 207 A CA 1.579 53.483 52.037 -0.223 0.000 0.616 207 A CB -0.521 18.407 19.000 -0.120 0.000 0.823 207 A HN 0.483 nan 8.150 nan 0.000 0.442 208 L N -0.725 120.258 121.223 -0.400 0.000 2.141 208 L HA -0.172 4.168 4.340 -0.002 0.000 0.209 208 L C 3.041 179.743 176.870 -0.280 0.000 1.094 208 L CA 0.824 55.411 54.840 -0.422 0.000 0.763 208 L CB -0.507 41.364 42.059 -0.313 0.000 0.908 208 L HN 0.455 nan 8.230 nan 0.000 0.437 209 A N -0.320 122.375 122.820 -0.209 0.000 1.933 209 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 209 A C 2.341 179.786 177.584 -0.233 0.000 1.175 209 A CA 1.704 53.611 52.037 -0.217 0.000 0.628 209 A CB -0.437 18.458 19.000 -0.175 0.000 0.814 209 A HN 0.399 nan 8.150 nan 0.000 0.444 210 E N -0.163 119.910 120.200 -0.211 0.000 2.077 210 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 210 E C 2.004 178.488 176.600 -0.193 0.000 0.989 210 E CA 1.274 57.567 56.400 -0.177 0.000 0.800 210 E CB -0.246 29.362 29.700 -0.153 0.000 0.746 210 E HN 0.634 nan 8.360 nan 0.000 0.452 211 Q N 0.240 119.870 119.800 -0.283 0.000 2.084 211 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 211 Q C 2.460 178.358 176.000 -0.170 0.000 0.978 211 Q CA 1.221 56.865 55.803 -0.266 0.000 0.844 211 Q CB -0.378 28.095 28.738 -0.442 0.000 0.898 211 Q HN 0.234 nan 8.270 nan 0.000 0.426 212 V N 1.183 120.986 119.914 -0.185 0.000 2.295 212 V HA -0.252 3.867 4.120 -0.002 0.000 0.246 212 V C 2.404 178.439 176.094 -0.098 0.000 1.049 212 V CA 1.784 64.002 62.300 -0.137 0.000 1.024 212 V CB -0.492 31.201 31.823 -0.216 0.000 0.648 212 V HN 0.314 nan 8.190 nan 0.000 0.447 213 R N 0.750 121.159 120.500 -0.152 0.000 2.096 213 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 213 R C 2.581 178.885 176.300 0.006 0.000 1.127 213 R CA 1.689 57.761 56.100 -0.046 0.000 0.968 213 R CB -0.553 29.705 30.300 -0.070 0.000 0.861 213 R HN 0.704 nan 8.270 nan 0.000 0.440 214 S N 0.730 116.411 115.700 -0.032 0.000 2.402 214 S HA -0.056 4.414 4.470 -0.002 0.000 0.229 214 S C 1.937 176.540 174.600 0.007 0.000 1.021 214 S CA 0.832 59.024 58.200 -0.013 0.000 0.974 214 S CB -0.209 62.972 63.200 -0.032 0.000 0.800 214 S HN 0.236 nan 8.310 nan 0.000 0.484 215 L N 0.239 121.466 121.223 0.006 0.000 2.375 215 L HA 0.370 4.709 4.340 -0.002 0.000 0.215 215 L C 0.929 177.826 176.870 0.045 0.000 1.108 215 L CA 0.179 55.033 54.840 0.023 0.000 0.830 215 L CB -0.221 41.848 42.059 0.017 0.000 0.959 215 L HN 0.260 nan 8.230 nan 0.000 0.457 216 L N 0.000 121.265 121.223 0.069 0.000 2.949 216 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 216 L CA 0.000 54.896 54.840 0.094 0.000 0.813 216 L CB 0.000 42.161 42.059 0.171 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502