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 3huy_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.879 174.900 -0.035 0.000 0.946 2 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 3 N N 0.160 118.837 118.700 -0.038 0.000 3.667 3 N HA 0.415 5.155 4.740 0.000 0.000 0.347 3 N C -0.613 174.859 175.510 -0.063 0.000 1.550 3 N CA -0.670 52.348 53.050 -0.052 0.000 0.731 3 N CB 0.103 38.562 38.487 -0.047 0.000 2.741 3 N HN 0.310 nan 8.380 nan 0.000 0.555 4 K N 0.208 120.562 120.400 -0.078 0.000 6.527 4 K HA -0.161 4.159 4.320 0.000 0.000 0.707 4 K C -0.634 175.887 176.600 -0.131 0.000 2.023 4 K CA 0.523 56.750 56.287 -0.100 0.000 1.629 4 K CB -1.412 31.052 32.500 -0.060 0.000 1.835 4 K HN 0.527 nan 8.250 nan 0.000 0.314 5 I N -0.838 119.625 120.570 -0.180 0.000 2.713 5 I HA 0.206 4.376 4.170 0.000 0.000 0.300 5 I C 0.922 176.951 176.117 -0.147 0.000 1.009 5 I CA -0.466 60.730 61.300 -0.174 0.000 1.305 5 I CB 0.300 38.207 38.000 -0.155 0.000 1.430 5 I HN 0.356 nan 8.210 nan 0.000 0.546 6 H N 4.823 123.753 119.070 -0.232 0.000 3.231 6 H HA -0.020 4.536 4.556 0.000 0.000 0.280 6 H C -1.343 173.863 175.328 -0.205 0.000 0.901 6 H CA -0.629 55.211 56.048 -0.348 0.000 1.414 6 H CB 0.540 30.148 29.762 -0.258 0.000 1.433 6 H HN 0.532 nan 8.280 nan 0.000 0.549 7 P HA -0.193 nan 4.420 nan 0.000 0.226 7 P C 1.020 178.383 177.300 0.106 0.000 1.146 7 P CA 0.934 64.071 63.100 0.061 0.000 0.773 7 P CB 0.275 32.021 31.700 0.077 0.000 0.772 8 I N 0.670 121.227 120.570 -0.022 0.000 2.185 8 I HA -0.009 4.161 4.170 0.000 0.000 0.235 8 I C 2.797 178.885 176.117 -0.049 0.000 1.069 8 I CA 1.643 62.906 61.300 -0.062 0.000 1.354 8 I CB -2.386 35.505 38.000 -0.182 0.000 1.093 8 I HN 0.004 nan 8.210 nan 0.000 0.411 9 G N 0.093 108.883 108.800 -0.017 0.000 2.537 9 G HA2 -0.304 3.656 3.960 0.000 0.000 0.220 9 G HA3 -0.304 3.656 3.960 0.000 0.000 0.220 9 G C 1.604 176.529 174.900 0.042 0.000 1.111 9 G CA 0.421 45.508 45.100 -0.022 0.000 0.748 9 G HN 0.275 nan 8.290 nan 0.000 0.564 10 F N 1.028 120.928 119.950 -0.084 0.000 2.219 10 F HA 0.233 4.760 4.527 0.000 0.000 0.294 10 F C 2.207 177.963 175.800 -0.073 0.000 1.086 10 F CA 0.533 58.494 58.000 -0.066 0.000 1.330 10 F CB 0.230 39.203 39.000 -0.044 0.000 1.047 10 F HN -0.060 nan 8.300 nan 0.000 0.495 11 R N 0.434 120.869 120.500 -0.109 0.000 2.334 11 R HA 0.129 4.469 4.340 0.000 0.000 0.220 11 R C 0.904 177.082 176.300 -0.204 0.000 0.917 11 R CA -0.062 55.918 56.100 -0.200 0.000 1.073 11 R CB -0.859 29.392 30.300 -0.082 0.000 1.056 11 R HN 0.180 nan 8.270 nan 0.000 0.506 12 L N 1.303 122.378 121.223 -0.246 0.000 3.053 12 L HA 0.064 4.404 4.340 0.000 0.000 0.244 12 L C 0.663 177.300 176.870 -0.389 0.000 1.430 12 L CA 0.748 55.336 54.840 -0.420 0.000 1.143 12 L CB -0.968 40.747 42.059 -0.574 0.000 1.539 12 L HN 0.310 nan 8.230 nan 0.000 0.442 13 G N -0.181 108.492 108.800 -0.212 0.000 4.170 13 G HA2 -0.071 3.889 3.960 0.000 0.000 0.143 13 G HA3 -0.071 3.889 3.960 0.000 0.000 0.143 13 G C 0.986 175.853 174.900 -0.054 0.000 1.261 13 G CA 0.362 45.411 45.100 -0.084 0.000 1.043 13 G HN 0.228 nan 8.290 nan 0.000 0.382 14 I N 1.354 121.867 120.570 -0.095 0.000 2.286 14 I HA 0.067 4.237 4.170 0.000 0.000 0.248 14 I C 1.690 177.779 176.117 -0.047 0.000 1.115 14 I CA 2.251 63.510 61.300 -0.068 0.000 1.392 14 I CB 0.314 38.256 38.000 -0.096 0.000 1.065 14 I HN 0.332 nan 8.210 nan 0.000 0.418 15 T N -1.338 113.177 114.554 -0.064 0.000 1.559 15 T HA 0.235 4.585 4.350 0.000 0.000 0.177 15 T C -0.646 174.021 174.700 -0.054 0.000 0.688 15 T CA -0.608 61.468 62.100 -0.039 0.000 1.094 15 T CB -0.087 68.766 68.868 -0.024 0.000 3.358 15 T HN 0.025 nan 8.240 nan 0.000 0.413 16 R N 2.811 123.274 120.500 -0.061 0.000 3.292 16 R HA -0.124 4.216 4.340 0.000 0.000 0.196 16 R C -1.269 174.957 176.300 -0.122 0.000 0.751 16 R CA 0.480 56.529 56.100 -0.085 0.000 0.961 16 R CB -1.049 29.188 30.300 -0.106 0.000 1.003 16 R HN 0.437 nan 8.270 nan 0.000 0.353 17 D N 3.172 123.536 120.400 -0.060 0.000 2.268 17 D HA 0.252 4.892 4.640 0.000 0.000 0.249 17 D C -0.220 176.078 176.300 -0.004 0.000 1.008 17 D CA -0.230 53.780 54.000 0.015 0.000 0.939 17 D CB 0.408 41.275 40.800 0.113 0.000 1.170 17 D HN 0.397 nan 8.370 nan 0.000 0.468 18 W N 1.605 122.895 121.300 -0.016 0.000 2.385 18 W HA -0.050 4.610 4.660 0.000 0.000 0.336 18 W C 1.434 177.944 176.519 -0.014 0.000 1.351 18 W CA 0.511 57.838 57.345 -0.029 0.000 1.295 18 W CB 0.417 29.836 29.460 -0.068 0.000 1.239 18 W HN 0.689 nan 8.180 nan 0.000 0.565 19 E N 1.950 122.226 120.200 0.127 0.000 2.204 19 E HA -0.143 4.207 4.350 0.000 0.000 0.194 19 E C 0.557 177.247 176.600 0.151 0.000 0.989 19 E CA 0.784 57.255 56.400 0.118 0.000 0.824 19 E CB 0.244 29.991 29.700 0.079 0.000 0.756 19 E HN 0.116 nan 8.360 nan 0.000 0.477 20 S N 0.155 115.946 115.700 0.152 0.000 2.542 20 S HA 0.263 4.733 4.470 0.000 0.000 0.245 20 S C -1.021 173.479 174.600 -0.167 0.000 1.325 20 S CA -0.889 57.356 58.200 0.074 0.000 1.176 20 S CB 0.190 63.438 63.200 0.081 0.000 1.045 20 S HN 0.235 nan 8.310 nan 0.000 0.481 21 R N 4.130 124.577 120.500 -0.088 0.000 2.387 21 R HA 0.819 5.159 4.340 0.000 0.000 0.314 21 R C -0.673 175.558 176.300 -0.115 0.000 0.958 21 R CA -0.729 55.241 56.100 -0.216 0.000 0.846 21 R CB 0.849 31.148 30.300 -0.001 0.000 1.147 21 R HN 0.621 nan 8.270 nan 0.000 0.447 22 W N 1.643 122.917 121.300 -0.043 0.000 3.265 22 W HA 0.166 4.826 4.660 0.000 0.000 0.321 22 W C -2.467 174.040 176.519 -0.020 0.000 1.062 22 W CA -1.331 55.996 57.345 -0.030 0.000 1.059 22 W CB -0.155 29.277 29.460 -0.047 0.000 1.418 22 W HN 0.539 nan 8.180 nan 0.000 0.558 23 Y N 2.475 122.967 120.300 0.320 0.000 2.387 23 Y HA 0.756 5.306 4.550 0.000 0.000 0.330 23 Y C -0.673 175.422 175.900 0.325 0.000 1.133 23 Y CA -0.513 57.718 58.100 0.218 0.000 1.152 23 Y CB 1.451 39.964 38.460 0.088 0.000 1.215 23 Y HN 0.745 nan 8.280 nan 0.000 0.466 24 A N 3.139 125.541 122.820 -0.697 0.000 2.587 24 A HA 0.673 4.993 4.320 0.000 0.000 0.293 24 A C -0.309 176.849 177.584 -0.710 0.000 1.087 24 A CA -0.516 51.137 52.037 -0.640 0.000 0.692 24 A CB 0.657 19.583 19.000 -0.123 0.000 1.291 24 A HN 1.251 nan 8.150 nan 0.000 0.407 25 G N 0.013 108.579 108.800 -0.391 0.000 2.559 25 G HA2 0.322 4.282 3.960 0.000 0.000 0.235 25 G HA3 0.322 4.282 3.960 0.000 0.000 0.235 25 G C 0.780 175.728 174.900 0.081 0.000 1.266 25 G CA 0.313 45.347 45.100 -0.109 0.000 0.847 25 G HN 1.105 nan 8.290 nan 0.000 0.583 26 K N 0.530 121.017 120.400 0.145 0.000 2.097 26 K HA -0.046 4.274 4.320 0.000 0.000 0.205 26 K C 1.764 178.435 176.600 0.119 0.000 1.050 26 K CA 1.298 57.680 56.287 0.158 0.000 0.938 26 K CB 0.006 32.580 32.500 0.122 0.000 0.718 26 K HN 0.417 nan 8.250 nan 0.000 0.442 27 K N 0.332 120.789 120.400 0.096 0.000 2.486 27 K HA -0.027 4.293 4.320 0.000 0.000 0.194 27 K C 1.170 177.841 176.600 0.117 0.000 1.033 27 K CA 0.626 56.968 56.287 0.092 0.000 1.004 27 K CB 0.251 32.800 32.500 0.082 0.000 0.798 27 K HN 0.294 nan 8.250 nan 0.000 0.495 28 Q N -0.708 119.156 119.800 0.106 0.000 2.063 28 Q HA 0.082 4.422 4.340 0.000 0.000 0.245 28 Q C 0.197 176.236 176.000 0.065 0.000 0.828 28 Q CA -0.179 55.705 55.803 0.135 0.000 1.089 28 Q CB 0.517 29.331 28.738 0.126 0.000 1.232 28 Q HN 0.274 nan 8.270 nan 0.000 0.445 29 Y N 0.202 120.490 120.300 -0.020 0.000 2.314 29 Y HA -0.129 4.421 4.550 0.000 0.000 0.293 29 Y C 2.238 178.138 175.900 -0.000 0.000 1.129 29 Y CA 1.520 59.645 58.100 0.041 0.000 1.201 29 Y CB 0.418 38.904 38.460 0.044 0.000 0.999 29 Y HN 0.182 nan 8.280 nan 0.000 0.541 30 R N -0.491 120.042 120.500 0.056 0.000 2.107 30 R HA -0.188 4.152 4.340 0.000 0.000 0.223 30 R C 2.241 178.478 176.300 -0.104 0.000 1.138 30 R CA 2.062 58.110 56.100 -0.086 0.000 0.900 30 R CB -0.770 29.337 30.300 -0.322 0.000 0.814 30 R HN 0.343 nan 8.270 nan 0.000 0.437 31 H N 0.830 119.939 119.070 0.065 0.000 2.337 31 H HA -0.246 4.310 4.556 0.000 0.000 0.288 31 H C 2.236 177.562 175.328 -0.004 0.000 1.117 31 H CA 2.108 58.168 56.048 0.021 0.000 1.205 31 H CB -0.817 28.941 29.762 -0.006 0.000 1.353 31 H HN 0.298 nan 8.280 nan 0.000 0.480 32 L N -0.216 121.042 121.223 0.058 0.000 1.961 32 L HA -0.175 4.165 4.340 0.000 0.000 0.210 32 L C 2.698 179.591 176.870 0.037 0.000 1.072 32 L CA 0.832 55.634 54.840 -0.064 0.000 0.749 32 L CB -0.579 41.326 42.059 -0.256 0.000 0.889 32 L HN 0.135 nan 8.230 nan 0.000 0.432 33 L N -0.244 121.060 121.223 0.136 0.000 2.349 33 L HA -0.193 4.147 4.340 0.000 0.000 0.220 33 L C 2.057 179.020 176.870 0.155 0.000 1.130 33 L CA 1.341 56.312 54.840 0.218 0.000 0.791 33 L CB -0.415 41.816 42.059 0.286 0.000 0.918 33 L HN 0.201 nan 8.230 nan 0.000 0.444 34 L N -0.648 120.641 121.223 0.111 0.000 2.071 34 L HA -0.068 4.272 4.340 0.000 0.000 0.201 34 L C 2.350 179.266 176.870 0.077 0.000 1.076 34 L CA 1.773 56.667 54.840 0.091 0.000 0.755 34 L CB -0.901 41.209 42.059 0.084 0.000 0.915 34 L HN 0.377 nan 8.230 nan 0.000 0.445 35 E N -1.093 119.143 120.200 0.060 0.000 2.333 35 E HA -0.273 4.077 4.350 0.000 0.000 0.198 35 E C 1.419 178.040 176.600 0.035 0.000 1.007 35 E CA 1.168 57.588 56.400 0.033 0.000 0.845 35 E CB -0.039 29.663 29.700 0.004 0.000 0.766 35 E HN 0.628 nan 8.360 nan 0.000 0.507 36 D N -0.436 120.004 120.400 0.068 0.000 2.240 36 D HA -0.090 4.550 4.640 0.000 0.000 0.206 36 D C 1.682 178.055 176.300 0.121 0.000 0.963 36 D CA 0.668 54.734 54.000 0.110 0.000 0.863 36 D CB 0.214 41.150 40.800 0.226 0.000 0.973 36 D HN 0.098 nan 8.370 nan 0.000 0.501 37 Q N 0.180 120.049 119.800 0.114 0.000 2.269 37 Q HA -0.004 4.336 4.340 0.000 0.000 0.201 37 Q C 2.214 178.259 176.000 0.074 0.000 0.946 37 Q CA 0.514 56.378 55.803 0.102 0.000 0.877 37 Q CB -0.158 28.642 28.738 0.104 0.000 0.963 37 Q HN 0.547 nan 8.270 nan 0.000 0.472 38 R N 0.225 120.763 120.500 0.063 0.000 2.148 38 R HA -0.026 4.314 4.340 0.000 0.000 0.227 38 R C 2.019 178.343 176.300 0.041 0.000 1.103 38 R CA 0.983 57.111 56.100 0.047 0.000 0.983 38 R CB -0.626 29.698 30.300 0.039 0.000 0.874 38 R HN 0.150 nan 8.270 nan 0.000 0.451 39 I N 1.333 121.929 120.570 0.045 0.000 2.072 39 I HA -0.203 3.967 4.170 0.000 0.000 0.235 39 I C 2.538 178.680 176.117 0.042 0.000 1.058 39 I CA 1.343 62.666 61.300 0.039 0.000 1.320 39 I CB -0.518 37.508 38.000 0.043 0.000 1.047 39 I HN 0.068 nan 8.210 nan 0.000 0.397 40 R N 0.977 121.510 120.500 0.055 0.000 2.198 40 R HA -0.208 4.132 4.340 0.000 0.000 0.258 40 R C 2.303 178.627 176.300 0.040 0.000 1.173 40 R CA 1.553 57.685 56.100 0.054 0.000 0.991 40 R CB -0.886 29.455 30.300 0.069 0.000 0.879 40 R HN 0.612 nan 8.270 nan 0.000 0.460 41 G N 1.012 109.835 108.800 0.038 0.000 2.404 41 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 41 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 41 G C 1.312 176.226 174.900 0.023 0.000 1.174 41 G CA 0.270 45.387 45.100 0.028 0.000 0.780 41 G HN 0.178 nan 8.290 nan 0.000 0.537 42 L N 0.084 121.321 121.223 0.025 0.000 2.013 42 L HA -0.064 4.276 4.340 0.000 0.000 0.212 42 L C 2.644 179.529 176.870 0.025 0.000 1.073 42 L CA 1.567 56.420 54.840 0.022 0.000 0.753 42 L CB -0.414 41.656 42.059 0.019 0.000 0.890 42 L HN 0.159 nan 8.230 nan 0.000 0.432 43 L N -0.773 120.466 121.223 0.027 0.000 2.007 43 L HA -0.124 4.216 4.340 0.000 0.000 0.205 43 L C 2.439 179.331 176.870 0.037 0.000 1.073 43 L CA 1.432 56.290 54.840 0.031 0.000 0.744 43 L CB -1.394 40.683 42.059 0.031 0.000 0.898 43 L HN 0.202 nan 8.230 nan 0.000 0.435 44 E N 0.433 120.649 120.200 0.028 0.000 2.339 44 E HA -0.230 4.120 4.350 0.000 0.000 0.201 44 E C 1.776 178.387 176.600 0.018 0.000 1.015 44 E CA 1.031 57.439 56.400 0.013 0.000 0.841 44 E CB -0.061 29.632 29.700 -0.012 0.000 0.754 44 E HN 0.550 nan 8.360 nan 0.000 0.508 45 K N 0.499 120.918 120.400 0.033 0.000 2.165 45 K HA 0.042 4.362 4.320 0.000 0.000 0.213 45 K C 1.650 178.305 176.600 0.091 0.000 1.036 45 K CA 0.130 56.446 56.287 0.050 0.000 0.981 45 K CB -0.115 32.403 32.500 0.031 0.000 1.059 45 K HN -0.073 nan 8.250 nan 0.000 0.457 46 E N 0.887 121.122 120.200 0.059 0.000 2.482 46 E HA -0.093 4.257 4.350 0.000 0.000 0.200 46 E C 0.552 177.179 176.600 0.045 0.000 1.147 46 E CA 0.106 56.535 56.400 0.049 0.000 0.912 46 E CB 0.141 29.857 29.700 0.026 0.000 0.938 46 E HN 0.091 nan 8.360 nan 0.000 0.519 47 L N -0.648 120.617 121.223 0.071 0.000 2.966 47 L HA 0.055 4.395 4.340 0.000 0.000 0.262 47 L C 1.224 178.156 176.870 0.104 0.000 1.165 47 L CA 0.074 54.949 54.840 0.059 0.000 0.978 47 L CB 0.062 42.150 42.059 0.048 0.000 1.337 47 L HN 0.133 nan 8.230 nan 0.000 0.563 48 Y N 0.352 120.639 120.300 -0.021 0.000 2.207 48 Y HA -0.235 4.315 4.550 0.000 0.000 0.287 48 Y C 2.300 178.182 175.900 -0.030 0.000 1.156 48 Y CA 1.554 59.636 58.100 -0.029 0.000 1.182 48 Y CB -0.760 37.679 38.460 -0.035 0.000 0.979 48 Y HN 0.223 nan 8.280 nan 0.000 0.521 49 S N 0.251 115.828 115.700 -0.204 0.000 2.420 49 S HA -0.187 4.283 4.470 0.000 0.000 0.237 49 S C 2.085 176.595 174.600 -0.150 0.000 1.023 49 S CA 1.238 59.262 58.200 -0.293 0.000 0.991 49 S CB -0.607 62.485 63.200 -0.181 0.000 0.792 49 S HN 0.635 nan 8.310 nan 0.000 0.488 50 A N 0.302 123.092 122.820 -0.050 0.000 2.197 50 A HA 0.564 4.884 4.320 0.000 0.000 0.210 50 A C 1.219 178.819 177.584 0.026 0.000 1.180 50 A CA 0.414 52.442 52.037 -0.015 0.000 0.846 50 A CB -0.430 18.568 19.000 -0.003 0.000 0.884 50 A HN 0.977 nan 8.150 nan 0.000 0.487 51 G N 1.104 109.954 108.800 0.083 0.000 2.487 51 G HA2 -0.126 3.834 3.960 0.000 0.000 0.243 51 G HA3 -0.126 3.834 3.960 0.000 0.000 0.243 51 G C -0.045 174.895 174.900 0.068 0.000 0.918 51 G CA 0.102 45.269 45.100 0.112 0.000 1.260 51 G HN 1.431 nan 8.290 nan 0.000 0.408 52 L N 0.372 121.635 121.223 0.068 0.000 2.454 52 L HA 0.637 4.977 4.340 0.000 0.000 0.284 52 L C 1.359 178.262 176.870 0.055 0.000 1.139 52 L CA -0.184 54.693 54.840 0.062 0.000 0.911 52 L CB 0.566 42.660 42.059 0.058 0.000 1.262 52 L HN 0.598 nan 8.230 nan 0.000 0.453 53 A N 4.096 126.950 122.820 0.057 0.000 2.263 53 A HA 0.123 4.444 4.320 0.000 0.000 0.205 53 A C 0.846 178.454 177.584 0.040 0.000 1.226 53 A CA 0.347 52.403 52.037 0.031 0.000 0.810 53 A CB -0.391 18.620 19.000 0.017 0.000 0.784 53 A HN 0.945 nan 8.150 nan 0.000 0.486 54 R N -3.352 117.198 120.500 0.084 0.000 3.321 54 R HA 0.266 4.606 4.340 0.000 0.000 0.271 54 R C -1.829 174.558 176.300 0.145 0.000 0.994 54 R CA -0.383 55.783 56.100 0.110 0.000 0.920 54 R CB 0.604 30.971 30.300 0.111 0.000 1.271 54 R HN 0.029 nan 8.270 nan 0.000 0.531 55 V N 2.030 122.020 119.914 0.127 0.000 2.711 55 V HA 0.156 4.276 4.120 0.000 0.000 0.335 55 V C -0.396 175.772 176.094 0.122 0.000 1.235 55 V CA -0.494 61.869 62.300 0.106 0.000 1.250 55 V CB 0.447 32.317 31.823 0.078 0.000 1.469 55 V HN 0.750 nan 8.190 nan 0.000 0.646 56 D N 1.789 122.291 120.400 0.168 0.000 2.583 56 D HA 0.077 4.717 4.640 0.000 0.000 0.232 56 D C -0.304 176.076 176.300 0.134 0.000 1.128 56 D CA 1.007 55.108 54.000 0.167 0.000 0.859 56 D CB 0.502 41.438 40.800 0.226 0.000 1.169 56 D HN 0.415 nan 8.370 nan 0.000 0.481 57 I N 3.138 123.810 120.570 0.169 0.000 2.466 57 I HA 0.322 4.492 4.170 0.000 0.000 0.289 57 I C -0.116 176.178 176.117 0.295 0.000 1.026 57 I CA -0.781 60.637 61.300 0.196 0.000 1.078 57 I CB 1.871 40.003 38.000 0.220 0.000 1.249 57 I HN 0.462 nan 8.210 nan 0.000 0.429 58 E N 6.539 126.883 120.200 0.241 0.000 2.343 58 E HA 0.676 5.027 4.350 0.000 0.000 0.270 58 E C -1.380 175.300 176.600 0.134 0.000 0.895 58 E CA -0.776 55.801 56.400 0.296 0.000 0.767 58 E CB 2.424 32.235 29.700 0.185 0.000 1.248 58 E HN 0.519 nan 8.360 nan 0.000 0.440 59 R N 1.279 121.841 120.500 0.104 0.000 2.626 59 R HA 0.588 4.928 4.340 0.000 0.000 0.274 59 R C -1.038 175.253 176.300 -0.016 0.000 1.031 59 R CA -0.512 55.528 56.100 -0.100 0.000 0.898 59 R CB 2.004 32.028 30.300 -0.460 0.000 1.222 59 R HN 0.458 nan 8.270 nan 0.000 0.455 60 A N 1.113 123.909 122.820 -0.039 0.000 2.616 60 A HA 0.555 4.875 4.320 0.000 0.000 0.294 60 A C 0.767 178.327 177.584 -0.039 0.000 1.091 60 A CA 0.407 52.440 52.037 -0.007 0.000 0.971 60 A CB 0.352 19.358 19.000 0.009 0.000 1.222 60 A HN 1.047 nan 8.150 nan 0.000 0.521 61 A N -0.575 122.187 122.820 -0.096 0.000 3.469 61 A HA -0.084 4.236 4.320 0.000 0.000 0.244 61 A C 0.122 177.640 177.584 -0.110 0.000 1.181 61 A CA 0.765 52.734 52.037 -0.113 0.000 1.418 61 A CB -1.728 17.233 19.000 -0.066 0.000 1.060 61 A HN 0.747 nan 8.150 nan 0.000 0.897 62 D N -0.616 119.723 120.400 -0.102 0.000 4.013 62 D HA 0.122 4.762 4.640 0.000 0.000 0.194 62 D C -1.188 175.073 176.300 -0.065 0.000 1.367 62 D CA 0.655 54.603 54.000 -0.086 0.000 1.349 62 D CB -0.997 39.763 40.800 -0.065 0.000 1.143 62 D HN 1.085 nan 8.370 nan 0.000 0.868 63 N N -0.340 118.317 118.700 -0.072 0.000 4.101 63 N HA 0.037 4.777 4.740 0.000 0.000 0.182 63 N C -0.810 174.673 175.510 -0.045 0.000 1.306 63 N CA -0.492 52.530 53.050 -0.046 0.000 0.883 63 N CB 0.121 38.592 38.487 -0.027 0.000 1.686 63 N HN -0.083 nan 8.380 nan 0.000 0.801 64 V N 0.673 120.560 119.914 -0.045 0.000 2.372 64 V HA 0.671 4.791 4.120 0.000 0.000 0.261 64 V C 1.881 177.976 176.094 0.002 0.000 1.055 64 V CA 0.140 62.423 62.300 -0.029 0.000 0.930 64 V CB 0.307 32.107 31.823 -0.039 0.000 1.031 64 V HN 0.747 nan 8.190 nan 0.000 0.479 65 A N 4.331 127.168 122.820 0.029 0.000 1.929 65 A HA -0.166 4.154 4.320 0.000 0.000 0.221 65 A C 1.741 179.331 177.584 0.010 0.000 1.211 65 A CA 2.376 54.431 52.037 0.030 0.000 0.657 65 A CB -0.890 18.147 19.000 0.063 0.000 0.827 65 A HN 1.917 nan 8.150 nan 0.000 0.462 66 V N -0.395 119.534 119.914 0.024 0.000 4.614 66 V HA -0.244 3.876 4.120 0.000 0.000 0.246 66 V C 0.680 176.757 176.094 -0.027 0.000 0.564 66 V CA 1.315 63.621 62.300 0.010 0.000 0.790 66 V CB -2.909 28.914 31.823 0.000 0.000 0.747 66 V HN 0.624 nan 8.190 nan 0.000 1.119 67 T N 1.000 115.525 114.554 -0.049 0.000 4.282 67 T HA 0.193 4.543 4.350 0.000 0.000 0.231 67 T C 0.578 175.113 174.700 -0.275 0.000 1.004 67 T CA 0.035 62.029 62.100 -0.176 0.000 1.146 67 T CB -0.127 68.624 68.868 -0.195 0.000 1.285 67 T HN 0.368 nan 8.240 nan 0.000 0.971 68 V N 4.967 124.788 119.914 -0.156 0.000 2.416 68 V HA -0.047 4.073 4.120 0.000 0.000 0.267 68 V C 1.132 177.152 176.094 -0.123 0.000 1.007 68 V CA -0.044 62.202 62.300 -0.089 0.000 1.102 68 V CB -0.663 31.140 31.823 -0.033 0.000 1.035 68 V HN 0.718 nan 8.190 nan 0.000 0.473 69 H N 3.852 122.936 119.070 0.023 0.000 2.966 69 H HA 0.190 4.746 4.556 0.000 0.000 0.217 69 H C 0.352 175.688 175.328 0.014 0.000 1.906 69 H CA -0.169 55.890 56.048 0.018 0.000 1.351 69 H CB 0.110 29.883 29.762 0.019 0.000 1.722 69 H HN 0.418 nan 8.280 nan 0.000 0.562 70 V N 0.554 120.519 119.914 0.085 0.000 3.319 70 V HA 0.105 4.225 4.120 0.000 0.000 0.303 70 V C 1.369 177.496 176.094 0.055 0.000 1.094 70 V CA 0.548 62.883 62.300 0.059 0.000 1.106 70 V CB 1.442 33.283 31.823 0.030 0.000 1.099 70 V HN 0.638 nan 8.190 nan 0.000 0.476 71 A N 1.834 124.676 122.820 0.036 0.000 2.055 71 A HA 0.244 4.564 4.320 0.000 0.000 0.205 71 A C 1.339 178.930 177.584 0.012 0.000 1.235 71 A CA 0.290 52.342 52.037 0.025 0.000 0.822 71 A CB 0.116 19.126 19.000 0.016 0.000 0.903 71 A HN 0.694 nan 8.150 nan 0.000 0.473 72 K N 0.925 121.330 120.400 0.007 0.000 3.022 72 K HA 0.252 4.572 4.320 0.000 0.000 0.178 72 K C -2.187 174.410 176.600 -0.006 0.000 1.089 72 K CA -1.462 54.822 56.287 -0.004 0.000 0.916 72 K CB 1.044 33.535 32.500 -0.015 0.000 1.159 72 K HN 0.138 nan 8.250 nan 0.000 0.592 73 P HA -0.035 nan 4.420 nan 0.000 0.233 73 P C 1.082 178.377 177.300 -0.008 0.000 1.167 73 P CA 0.691 63.789 63.100 -0.003 0.000 0.770 73 P CB 0.272 31.972 31.700 0.000 0.000 0.837 74 G N 0.339 109.134 108.800 -0.010 0.000 2.615 74 G HA2 -0.105 3.855 3.960 0.000 0.000 0.213 74 G HA3 -0.105 3.855 3.960 0.000 0.000 0.213 74 G C 1.282 176.173 174.900 -0.016 0.000 1.135 74 G CA 0.371 45.464 45.100 -0.012 0.000 0.772 74 G HN 0.260 nan 8.290 nan 0.000 0.542 75 V N 0.046 119.949 119.914 -0.018 0.000 3.379 75 V HA -0.008 4.112 4.120 0.000 0.000 0.249 75 V C 2.529 178.611 176.094 -0.020 0.000 1.184 75 V CA 1.003 63.289 62.300 -0.024 0.000 1.106 75 V CB 0.761 32.563 31.823 -0.034 0.000 0.826 75 V HN 0.310 nan 8.190 nan 0.000 0.465 76 V N -2.131 117.774 119.914 -0.014 0.000 3.541 76 V HA 0.215 4.335 4.120 0.000 0.000 0.267 76 V C 1.591 177.679 176.094 -0.010 0.000 1.213 76 V CA 1.218 63.511 62.300 -0.011 0.000 1.149 76 V CB -0.401 31.419 31.823 -0.006 0.000 0.822 76 V HN 0.463 nan 8.190 nan 0.000 0.462 77 I N 0.172 120.735 120.570 -0.011 0.000 3.790 77 I HA 0.600 4.770 4.170 0.000 0.000 0.305 77 I C 1.785 177.895 176.117 -0.011 0.000 1.253 77 I CA 0.697 61.990 61.300 -0.010 0.000 1.355 77 I CB 0.067 38.061 38.000 -0.010 0.000 1.137 77 I HN 0.461 nan 8.210 nan 0.000 0.435 78 G N 2.860 111.653 108.800 -0.012 0.000 2.728 78 G HA2 -0.267 3.693 3.960 0.000 0.000 0.269 78 G HA3 -0.267 3.693 3.960 0.000 0.000 0.269 78 G C 0.101 174.995 174.900 -0.011 0.000 1.334 78 G CA 0.111 45.204 45.100 -0.012 0.000 0.974 78 G HN 0.537 nan 8.290 nan 0.000 0.550 79 R N -0.206 120.288 120.500 -0.010 0.000 2.515 79 R HA 0.620 4.960 4.340 0.000 0.000 0.291 79 R C 0.933 177.228 176.300 -0.008 0.000 1.046 79 R CA 0.213 56.307 56.100 -0.009 0.000 0.914 79 R CB 1.509 31.804 30.300 -0.009 0.000 1.191 79 R HN 2.488 nan 8.270 nan 0.000 0.435 80 G N 1.743 110.539 108.800 -0.007 0.000 3.548 80 G HA2 -0.227 3.733 3.960 0.000 0.000 0.224 80 G HA3 -0.227 3.733 3.960 0.000 0.000 0.224 80 G C 0.533 175.429 174.900 -0.007 0.000 1.351 80 G CA 0.212 45.308 45.100 -0.007 0.000 0.905 80 G HN 1.766 nan 8.290 nan 0.000 0.561 81 G N -0.924 107.872 108.800 -0.007 0.000 3.373 81 G HA2 0.503 4.463 3.960 0.000 0.000 0.235 81 G HA3 0.503 4.463 3.960 0.000 0.000 0.235 81 G C -0.212 174.683 174.900 -0.008 0.000 3.905 81 G CA 0.922 46.017 45.100 -0.008 0.000 0.462 81 G HN 0.701 nan 8.290 nan 0.000 0.298 82 E N -0.516 119.679 120.200 -0.008 0.000 2.505 82 E HA 0.077 4.427 4.350 0.000 0.000 0.212 82 E C 2.141 178.736 176.600 -0.008 0.000 0.825 82 E CA -0.022 56.373 56.400 -0.008 0.000 1.333 82 E CB 0.475 30.171 29.700 -0.008 0.000 1.319 82 E HN 0.277 nan 8.360 nan 0.000 0.658 83 R N 1.932 122.426 120.500 -0.009 0.000 2.100 83 R HA 0.107 4.447 4.340 0.000 0.000 0.220 83 R C 1.867 178.161 176.300 -0.009 0.000 1.091 83 R CA 1.157 57.251 56.100 -0.009 0.000 0.986 83 R CB -0.573 29.720 30.300 -0.011 0.000 0.888 83 R HN 0.269 nan 8.270 nan 0.000 0.444 84 I N -0.084 120.481 120.570 -0.009 0.000 2.406 84 I HA -0.080 4.090 4.170 0.000 0.000 0.249 84 I C 1.926 178.038 176.117 -0.008 0.000 1.122 84 I CA 0.852 62.147 61.300 -0.009 0.000 1.431 84 I CB -0.097 37.897 38.000 -0.010 0.000 1.087 84 I HN 0.143 nan 8.210 nan 0.000 0.424 85 R N 1.172 121.667 120.500 -0.009 0.000 2.134 85 R HA -0.189 4.151 4.340 0.000 0.000 0.248 85 R C 1.645 177.940 176.300 -0.008 0.000 1.143 85 R CA 2.194 58.288 56.100 -0.008 0.000 0.957 85 R CB -1.125 29.170 30.300 -0.008 0.000 0.867 85 R HN 0.491 nan 8.270 nan 0.000 0.441 86 V N -1.272 118.638 119.914 -0.007 0.000 3.226 86 V HA 0.241 4.361 4.120 0.000 0.000 0.385 86 V C 1.056 177.147 176.094 -0.006 0.000 1.268 86 V CA 0.344 62.640 62.300 -0.007 0.000 1.443 86 V CB -0.251 31.568 31.823 -0.006 0.000 1.290 86 V HN 0.238 nan 8.190 nan 0.000 0.490 87 L N -1.041 120.178 121.223 -0.006 0.000 2.567 87 L HA 0.311 4.651 4.340 0.000 0.000 0.228 87 L C 2.538 179.405 176.870 -0.006 0.000 1.046 87 L CA 0.030 54.868 54.840 -0.005 0.000 1.013 87 L CB 0.275 42.332 42.059 -0.004 0.000 1.944 87 L HN 0.171 nan 8.230 nan 0.000 0.510 88 R N 0.886 121.382 120.500 -0.008 0.000 2.117 88 R HA -0.252 4.088 4.340 0.000 0.000 0.243 88 R C 1.907 178.201 176.300 -0.010 0.000 1.143 88 R CA 2.062 58.157 56.100 -0.009 0.000 0.968 88 R CB -0.183 30.111 30.300 -0.011 0.000 0.863 88 R HN 0.394 nan 8.270 nan 0.000 0.444 89 E N 1.091 121.286 120.200 -0.009 0.000 2.072 89 E HA -0.172 4.178 4.350 0.000 0.000 0.190 89 E C 1.495 178.091 176.600 -0.008 0.000 0.982 89 E CA 1.300 57.695 56.400 -0.009 0.000 0.803 89 E CB -0.185 29.510 29.700 -0.008 0.000 0.755 89 E HN 0.126 nan 8.360 nan 0.000 0.453 90 E N 0.929 121.126 120.200 -0.006 0.000 2.114 90 E HA -0.194 4.156 4.350 0.000 0.000 0.199 90 E C 2.278 178.876 176.600 -0.003 0.000 1.008 90 E CA 1.461 57.859 56.400 -0.003 0.000 0.810 90 E CB -0.616 29.083 29.700 -0.001 0.000 0.739 90 E HN 0.413 nan 8.360 nan 0.000 0.456 91 L N 0.308 121.529 121.223 -0.004 0.000 2.023 91 L HA -0.048 4.292 4.340 0.000 0.000 0.205 91 L C 2.442 179.306 176.870 -0.009 0.000 1.073 91 L CA 1.299 56.137 54.840 -0.004 0.000 0.745 91 L CB -0.563 41.494 42.059 -0.004 0.000 0.900 91 L HN 0.059 nan 8.230 nan 0.000 0.435 92 A N -0.400 122.413 122.820 -0.012 0.000 2.125 92 A HA -0.206 4.114 4.320 0.000 0.000 0.219 92 A C 2.322 179.897 177.584 -0.015 0.000 1.156 92 A CA 1.530 53.557 52.037 -0.017 0.000 0.671 92 A CB -0.429 18.561 19.000 -0.017 0.000 0.794 92 A HN 0.349 nan 8.150 nan 0.000 0.459 93 K N 0.041 120.434 120.400 -0.011 0.000 1.965 93 K HA -0.159 4.161 4.320 0.000 0.000 0.214 93 K C 1.957 178.552 176.600 -0.009 0.000 1.046 93 K CA 1.747 58.029 56.287 -0.009 0.000 0.944 93 K CB -0.478 32.018 32.500 -0.006 0.000 0.726 93 K HN 0.420 nan 8.250 nan 0.000 0.441 94 L N -0.185 121.035 121.223 -0.006 0.000 2.089 94 L HA -0.051 4.289 4.340 0.000 0.000 0.213 94 L C 0.365 177.229 176.870 -0.010 0.000 1.079 94 L CA 1.357 56.194 54.840 -0.005 0.000 0.758 94 L CB -1.076 40.983 42.059 -0.000 0.000 0.891 94 L HN 0.033 nan 8.230 nan 0.000 0.433 95 T N -0.620 113.925 114.554 -0.014 0.000 2.956 95 T HA 0.694 5.044 4.350 0.000 0.000 0.312 95 T C 0.021 174.704 174.700 -0.027 0.000 1.151 95 T CA -0.270 61.816 62.100 -0.022 0.000 1.024 95 T CB 1.688 70.540 68.868 -0.026 0.000 1.140 95 T HN 0.439 nan 8.240 nan 0.000 0.473 96 G N 1.185 109.967 108.800 -0.031 0.000 2.477 96 G HA2 0.750 4.710 3.960 0.000 0.000 0.304 96 G HA3 0.750 4.710 3.960 0.000 0.000 0.304 96 G C -0.821 174.053 174.900 -0.042 0.000 1.175 96 G CA -0.317 44.763 45.100 -0.033 0.000 0.907 96 G HN 0.889 nan 8.290 nan 0.000 0.509 97 K N -0.427 119.948 120.400 -0.041 0.000 6.867 97 K HA -0.105 4.215 4.320 0.000 0.000 0.846 97 K C -1.446 175.128 176.600 -0.043 0.000 1.057 97 K CA -0.685 55.572 56.287 -0.049 0.000 0.923 97 K CB -0.383 32.077 32.500 -0.067 0.000 1.452 97 K HN 0.641 nan 8.250 nan 0.000 0.684 98 N N 1.719 120.392 118.700 -0.044 0.000 2.416 98 N HA 0.160 4.900 4.740 0.000 0.000 0.271 98 N C -0.394 175.094 175.510 -0.037 0.000 1.245 98 N CA -0.047 52.982 53.050 -0.036 0.000 0.940 98 N CB 0.419 38.886 38.487 -0.033 0.000 1.175 98 N HN 0.346 nan 8.380 nan 0.000 0.483 99 V N 2.241 122.137 119.914 -0.030 0.000 2.257 99 V HA 0.620 4.740 4.120 0.000 0.000 0.269 99 V C 0.731 176.813 176.094 -0.020 0.000 1.040 99 V CA -1.012 61.272 62.300 -0.027 0.000 0.813 99 V CB 0.307 32.116 31.823 -0.025 0.000 1.065 99 V HN 0.577 nan 8.190 nan 0.000 0.457 100 A N 4.416 127.225 122.820 -0.018 0.000 2.245 100 A HA 0.782 5.103 4.320 0.000 0.000 0.279 100 A C 0.327 177.900 177.584 -0.017 0.000 1.290 100 A CA 0.003 52.031 52.037 -0.015 0.000 0.819 100 A CB 0.341 19.334 19.000 -0.012 0.000 1.173 100 A HN 1.570 nan 8.150 nan 0.000 0.508 101 L N -0.772 120.438 121.223 -0.021 0.000 2.326 101 L HA 0.063 4.403 4.340 0.000 0.000 0.278 101 L C -0.991 175.855 176.870 -0.040 0.000 1.297 101 L CA -0.402 54.421 54.840 -0.028 0.000 0.630 101 L CB -0.188 41.858 42.059 -0.021 0.000 0.911 101 L HN 0.671 nan 8.230 nan 0.000 0.529 102 N N 1.343 120.012 118.700 -0.051 0.000 2.400 102 N HA 0.072 4.812 4.740 0.000 0.000 0.278 102 N C 0.425 175.880 175.510 -0.091 0.000 1.247 102 N CA 0.145 53.158 53.050 -0.060 0.000 0.970 102 N CB 1.221 39.673 38.487 -0.058 0.000 1.312 102 N HN 0.150 nan 8.380 nan 0.000 0.488 103 V N 3.037 122.914 119.914 -0.061 0.000 1.983 103 V HA -0.059 4.061 4.120 0.000 0.000 0.237 103 V C 1.172 177.238 176.094 -0.047 0.000 1.601 103 V CA 0.110 62.376 62.300 -0.057 0.000 1.566 103 V CB -0.857 30.949 31.823 -0.028 0.000 1.557 103 V HN 0.425 nan 8.190 nan 0.000 0.500 104 Q N 2.898 122.645 119.800 -0.089 0.000 2.292 104 Q HA -0.032 4.308 4.340 0.000 0.000 0.290 104 Q C 0.652 176.688 176.000 0.060 0.000 1.161 104 Q CA 0.586 56.380 55.803 -0.014 0.000 0.974 104 Q CB 0.281 29.000 28.738 -0.032 0.000 1.136 104 Q HN 0.788 nan 8.270 nan 0.000 0.398 105 E N 1.934 122.162 120.200 0.047 0.000 2.398 105 E HA 0.077 4.427 4.350 0.000 0.000 0.263 105 E C -0.882 175.758 176.600 0.068 0.000 1.046 105 E CA -0.287 56.141 56.400 0.047 0.000 0.908 105 E CB 0.824 30.540 29.700 0.026 0.000 0.963 105 E HN 0.211 nan 8.360 nan 0.000 0.431 106 V N 5.739 125.687 119.914 0.056 0.000 2.348 106 V HA 0.003 4.123 4.120 0.000 0.000 0.270 106 V C 1.195 177.301 176.094 0.020 0.000 1.037 106 V CA -0.181 62.145 62.300 0.043 0.000 0.872 106 V CB 0.972 32.816 31.823 0.035 0.000 1.002 106 V HN 0.831 nan 8.190 nan 0.000 0.464 107 Q N 2.674 122.482 119.800 0.014 0.000 2.012 107 Q HA -0.202 4.138 4.340 0.000 0.000 0.211 107 Q C 0.924 176.923 176.000 -0.002 0.000 1.009 107 Q CA 1.693 57.499 55.803 0.005 0.000 0.866 107 Q CB -0.020 28.718 28.738 0.000 0.000 0.945 107 Q HN 0.683 nan 8.270 nan 0.000 0.414 108 N N -0.815 117.880 118.700 -0.007 0.000 2.392 108 N HA 0.145 4.885 4.740 0.000 0.000 0.283 108 N C -2.190 173.313 175.510 -0.012 0.000 1.003 108 N CA -1.569 51.474 53.050 -0.011 0.000 0.892 108 N CB 1.833 40.310 38.487 -0.017 0.000 1.193 108 N HN -0.125 nan 8.380 nan 0.000 0.487 109 P HA 0.112 nan 4.420 nan 0.000 0.216 109 P C 0.855 178.144 177.300 -0.018 0.000 1.154 109 P CA 0.590 63.682 63.100 -0.012 0.000 0.857 109 P CB 0.613 32.306 31.700 -0.011 0.000 0.787 110 N N 0.070 118.759 118.700 -0.018 0.000 2.192 110 N HA -0.117 4.623 4.740 0.000 0.000 0.188 110 N C 1.468 176.964 175.510 -0.023 0.000 1.013 110 N CA 1.086 54.123 53.050 -0.021 0.000 0.863 110 N CB -0.717 37.760 38.487 -0.018 0.000 0.990 110 N HN 0.226 nan 8.380 nan 0.000 0.430 111 L N 0.035 121.245 121.223 -0.022 0.000 2.591 111 L HA 0.101 4.441 4.340 0.000 0.000 0.228 111 L C 0.738 177.594 176.870 -0.023 0.000 1.133 111 L CA -0.060 54.766 54.840 -0.023 0.000 0.880 111 L CB 0.097 42.139 42.059 -0.028 0.000 1.033 111 L HN -0.081 nan 8.230 nan 0.000 0.450 112 S N -0.198 115.488 115.700 -0.025 0.000 2.410 112 S HA 0.472 4.942 4.470 0.000 0.000 0.304 112 S C 1.086 175.664 174.600 -0.037 0.000 1.095 112 S CA -0.139 58.044 58.200 -0.028 0.000 1.089 112 S CB 1.453 64.639 63.200 -0.023 0.000 0.968 112 S HN 0.278 nan 8.310 nan 0.000 0.480 113 A N 7.690 130.488 122.820 -0.036 0.000 1.858 113 A HA 0.123 4.443 4.320 0.000 0.000 0.216 113 A C -0.641 176.884 177.584 -0.099 0.000 1.190 113 A CA 1.138 53.138 52.037 -0.063 0.000 0.617 113 A CB -1.751 17.227 19.000 -0.036 0.000 0.827 113 A HN 0.670 nan 8.150 nan 0.000 0.443 114 P HA -0.120 nan 4.420 nan 0.000 0.221 114 P C 1.361 178.606 177.300 -0.093 0.000 1.145 114 P CA 0.760 63.802 63.100 -0.097 0.000 0.795 114 P CB -0.052 31.615 31.700 -0.056 0.000 0.775 115 L N -1.078 120.105 121.223 -0.066 0.000 2.049 115 L HA -0.101 4.239 4.340 0.000 0.000 0.203 115 L C 2.199 179.032 176.870 -0.062 0.000 1.074 115 L CA 1.288 56.098 54.840 -0.049 0.000 0.749 115 L CB -1.002 41.039 42.059 -0.028 0.000 0.907 115 L HN -0.130 nan 8.230 nan 0.000 0.439 116 V N -0.613 119.259 119.914 -0.070 0.000 2.688 116 V HA -0.260 3.860 4.120 0.000 0.000 0.256 116 V C 2.612 178.650 176.094 -0.095 0.000 1.084 116 V CA 1.529 63.785 62.300 -0.074 0.000 1.103 116 V CB -1.559 30.219 31.823 -0.075 0.000 0.688 116 V HN 0.438 nan 8.190 nan 0.000 0.480 117 A N -0.050 122.694 122.820 -0.126 0.000 1.855 117 A HA -0.231 4.089 4.320 0.000 0.000 0.215 117 A C 2.273 179.776 177.584 -0.135 0.000 1.191 117 A CA 1.781 53.727 52.037 -0.151 0.000 0.613 117 A CB -0.536 18.340 19.000 -0.207 0.000 0.829 117 A HN 0.556 nan 8.150 nan 0.000 0.442 118 Q N -0.882 118.842 119.800 -0.127 0.000 2.170 118 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 118 Q C 2.282 178.255 176.000 -0.046 0.000 0.976 118 Q CA 1.440 57.181 55.803 -0.103 0.000 0.858 118 Q CB -0.174 28.527 28.738 -0.061 0.000 0.907 118 Q HN 0.674 nan 8.270 nan 0.000 0.433 119 R N 0.279 120.751 120.500 -0.047 0.000 2.109 119 R HA -0.173 4.167 4.340 0.000 0.000 0.227 119 R C 2.102 178.369 176.300 -0.055 0.000 1.132 119 R CA 1.887 57.961 56.100 -0.043 0.000 0.907 119 R CB -0.462 29.809 30.300 -0.047 0.000 0.825 119 R HN 0.109 nan 8.270 nan 0.000 0.432 120 V N 1.549 121.428 119.914 -0.057 0.000 2.453 120 V HA -0.279 3.841 4.120 0.000 0.000 0.252 120 V C 2.552 178.621 176.094 -0.041 0.000 1.068 120 V CA 1.904 64.177 62.300 -0.045 0.000 1.070 120 V CB -1.011 30.788 31.823 -0.039 0.000 0.664 120 V HN 0.626 nan 8.190 nan 0.000 0.461 121 A N -0.170 122.615 122.820 -0.059 0.000 1.883 121 A HA -0.281 4.039 4.320 0.000 0.000 0.217 121 A C 2.148 179.706 177.584 -0.042 0.000 1.186 121 A CA 2.119 54.119 52.037 -0.062 0.000 0.624 121 A CB -0.462 18.471 19.000 -0.112 0.000 0.822 121 A HN 0.648 nan 8.150 nan 0.000 0.444 122 E N -0.384 119.793 120.200 -0.038 0.000 2.000 122 E HA -0.253 4.097 4.350 0.000 0.000 0.199 122 E C 2.314 178.862 176.600 -0.087 0.000 1.011 122 E CA 1.441 57.816 56.400 -0.042 0.000 0.836 122 E CB -0.365 29.305 29.700 -0.050 0.000 0.778 122 E HN 0.662 nan 8.360 nan 0.000 0.462 123 Q N 0.390 120.108 119.800 -0.135 0.000 2.142 123 Q HA -0.266 4.074 4.340 0.000 0.000 0.213 123 Q C 2.381 178.364 176.000 -0.028 0.000 1.004 123 Q CA 1.561 57.250 55.803 -0.190 0.000 0.883 123 Q CB -0.489 28.175 28.738 -0.123 0.000 0.939 123 Q HN 0.416 nan 8.270 nan 0.000 0.413 124 I N 0.764 121.346 120.570 0.020 0.000 2.118 124 I HA -0.311 3.859 4.170 0.000 0.000 0.241 124 I C 1.878 178.049 176.117 0.091 0.000 1.070 124 I CA 1.648 62.996 61.300 0.080 0.000 1.327 124 I CB -0.202 37.834 38.000 0.061 0.000 1.034 124 I HN 0.299 nan 8.210 nan 0.000 0.405 125 E N -0.049 120.170 120.200 0.033 0.000 2.418 125 E HA -0.137 4.213 4.350 0.000 0.000 0.197 125 E C 1.760 178.390 176.600 0.051 0.000 1.026 125 E CA 0.347 56.762 56.400 0.024 0.000 0.862 125 E CB 0.008 29.702 29.700 -0.010 0.000 0.799 125 E HN 0.400 nan 8.360 nan 0.000 0.518 126 R N 0.626 121.153 120.500 0.045 0.000 2.320 126 R HA 0.136 4.476 4.340 0.000 0.000 0.211 126 R C -0.178 176.321 176.300 0.332 0.000 0.931 126 R CA -0.065 56.087 56.100 0.086 0.000 1.071 126 R CB 0.073 30.230 30.300 -0.238 0.000 1.025 126 R HN -0.045 nan 8.270 nan 0.000 0.495 127 R N -0.354 120.301 120.500 0.258 0.000 3.333 127 R HA -0.192 4.149 4.340 0.000 0.000 0.256 127 R C -0.988 175.508 176.300 0.327 0.000 1.010 127 R CA 0.543 56.798 56.100 0.258 0.000 0.680 127 R CB -1.918 28.497 30.300 0.191 0.000 1.102 127 R HN 0.030 nan 8.270 nan 0.000 0.440 128 F N 0.178 120.155 119.950 0.045 0.000 2.440 128 F HA 0.573 5.100 4.527 0.000 0.000 0.328 128 F C 1.138 176.956 175.800 0.031 0.000 1.070 128 F CA -1.411 56.608 58.000 0.032 0.000 1.011 128 F CB 0.957 39.972 39.000 0.025 0.000 1.226 128 F HN 0.178 nan 8.300 nan 0.000 0.491 129 A N 2.828 125.697 122.820 0.083 0.000 2.507 129 A HA 0.266 4.586 4.320 0.000 0.000 0.281 129 A C 1.046 178.693 177.584 0.105 0.000 1.154 129 A CA -0.088 51.983 52.037 0.056 0.000 0.828 129 A CB -0.816 18.186 19.000 0.003 0.000 1.069 129 A HN 0.703 nan 8.150 nan 0.000 0.522 130 V N 4.469 124.442 119.914 0.097 0.000 2.219 130 V HA -0.349 3.771 4.120 0.000 0.000 0.248 130 V C 2.686 178.825 176.094 0.075 0.000 1.053 130 V CA 2.598 64.954 62.300 0.093 0.000 1.009 130 V CB -1.002 30.871 31.823 0.083 0.000 0.636 130 V HN 1.070 nan 8.190 nan 0.000 0.445 131 R N 0.214 120.752 120.500 0.063 0.000 2.117 131 R HA -0.245 4.095 4.340 0.000 0.000 0.243 131 R C 2.448 178.781 176.300 0.056 0.000 1.143 131 R CA 2.176 58.312 56.100 0.060 0.000 0.968 131 R CB -0.425 29.909 30.300 0.057 0.000 0.863 131 R HN 0.484 nan 8.270 nan 0.000 0.444 132 R N 0.052 120.586 120.500 0.056 0.000 2.088 132 R HA -0.141 4.199 4.340 0.000 0.000 0.232 132 R C 2.200 178.539 176.300 0.065 0.000 1.136 132 R CA 1.849 57.982 56.100 0.055 0.000 0.926 132 R CB -0.571 29.760 30.300 0.051 0.000 0.837 132 R HN 0.366 nan 8.270 nan 0.000 0.429 133 A N 1.047 123.922 122.820 0.090 0.000 2.032 133 A HA -0.153 4.167 4.320 0.000 0.000 0.221 133 A C 1.998 179.608 177.584 0.044 0.000 1.165 133 A CA 1.331 53.419 52.037 0.085 0.000 0.645 133 A CB -0.384 18.680 19.000 0.107 0.000 0.807 133 A HN 0.329 nan 8.150 nan 0.000 0.453 134 I N -0.826 119.767 120.570 0.038 0.000 2.296 134 I HA -0.037 4.133 4.170 0.000 0.000 0.242 134 I C 1.990 178.110 176.117 0.006 0.000 1.087 134 I CA 1.454 62.763 61.300 0.014 0.000 1.393 134 I CB -1.242 36.769 38.000 0.018 0.000 1.093 134 I HN 0.208 nan 8.210 nan 0.000 0.421 135 K N 1.094 121.507 120.400 0.021 0.000 2.589 135 K HA -0.106 4.214 4.320 0.000 0.000 0.192 135 K C 1.806 178.416 176.600 0.017 0.000 1.029 135 K CA 0.744 57.042 56.287 0.019 0.000 1.031 135 K CB -0.121 32.401 32.500 0.036 0.000 0.821 135 K HN 0.364 nan 8.250 nan 0.000 0.502 136 Q N -1.910 117.901 119.800 0.018 0.000 2.511 136 Q HA 0.232 4.572 4.340 0.000 0.000 0.236 136 Q C 1.514 177.519 176.000 0.008 0.000 0.893 136 Q CA 0.490 56.305 55.803 0.020 0.000 0.947 136 Q CB 0.231 28.990 28.738 0.035 0.000 1.110 136 Q HN 0.330 nan 8.270 nan 0.000 0.591 137 A N -0.057 122.764 122.820 0.001 0.000 2.067 137 A HA 0.005 4.325 4.320 0.000 0.000 0.217 137 A C 1.865 179.436 177.584 -0.022 0.000 1.156 137 A CA 0.659 52.689 52.037 -0.012 0.000 0.683 137 A CB -0.082 18.906 19.000 -0.020 0.000 0.808 137 A HN 0.237 nan 8.150 nan 0.000 0.455 138 V N -0.284 119.616 119.914 -0.025 0.000 2.871 138 V HA -0.166 3.954 4.120 0.000 0.000 0.256 138 V C 2.562 178.645 176.094 -0.018 0.000 1.082 138 V CA 2.020 64.300 62.300 -0.034 0.000 1.105 138 V CB -0.254 31.537 31.823 -0.053 0.000 0.713 138 V HN 0.644 nan 8.190 nan 0.000 0.473 139 Q N 0.546 120.341 119.800 -0.009 0.000 2.137 139 Q HA -0.101 4.239 4.340 0.000 0.000 0.198 139 Q C 2.193 178.190 176.000 -0.004 0.000 0.960 139 Q CA 1.383 57.185 55.803 -0.002 0.000 0.847 139 Q CB -0.316 28.425 28.738 0.005 0.000 0.915 139 Q HN 0.456 nan 8.270 nan 0.000 0.448 140 R N -0.853 119.643 120.500 -0.007 0.000 2.159 140 R HA -0.189 4.151 4.340 0.000 0.000 0.252 140 R C 1.896 178.189 176.300 -0.011 0.000 1.144 140 R CA 2.137 58.232 56.100 -0.009 0.000 0.961 140 R CB -0.541 29.750 30.300 -0.014 0.000 0.877 140 R HN 0.260 nan 8.270 nan 0.000 0.444 141 V N -0.438 119.469 119.914 -0.013 0.000 2.379 141 V HA -0.106 4.014 4.120 0.000 0.000 0.243 141 V C 1.559 177.647 176.094 -0.010 0.000 1.035 141 V CA 1.164 63.456 62.300 -0.012 0.000 1.035 141 V CB -0.324 31.492 31.823 -0.010 0.000 0.673 141 V HN 0.247 nan 8.190 nan 0.000 0.457 142 M N 0.405 120.002 119.600 -0.005 0.000 2.726 142 M HA 0.177 4.657 4.480 0.000 0.000 0.211 142 M C 1.020 177.318 176.300 -0.004 0.000 1.190 142 M CA 0.471 55.770 55.300 -0.002 0.000 1.000 142 M CB -1.531 31.072 32.600 0.005 0.000 1.790 142 M HN 0.510 nan 8.290 nan 0.000 0.467 143 E N -0.290 119.906 120.200 -0.007 0.000 2.940 143 E HA 0.075 4.425 4.350 0.000 0.000 0.203 143 E C 0.821 177.415 176.600 -0.010 0.000 0.995 143 E CA 0.314 56.711 56.400 -0.006 0.000 1.396 143 E CB 0.154 29.852 29.700 -0.004 0.000 1.310 143 E HN 0.447 nan 8.360 nan 0.000 0.613 144 S N 1.308 117.001 115.700 -0.012 0.000 3.305 144 S HA 0.242 4.712 4.470 0.000 0.000 0.248 144 S C 0.865 175.452 174.600 -0.022 0.000 1.288 144 S CA 0.109 58.300 58.200 -0.016 0.000 1.249 144 S CB -0.897 62.294 63.200 -0.016 0.000 1.116 144 S HN 0.410 nan 8.310 nan 0.000 0.465 145 G N 0.428 109.214 108.800 -0.023 0.000 2.329 145 G HA2 0.168 4.128 3.960 0.000 0.000 0.204 145 G HA3 0.168 4.128 3.960 0.000 0.000 0.204 145 G C 0.108 174.980 174.900 -0.046 0.000 0.435 145 G CA -0.044 45.037 45.100 -0.032 0.000 0.977 145 G HN 1.443 nan 8.290 nan 0.000 0.366 146 A N 2.485 125.277 122.820 -0.046 0.000 2.475 146 A HA 0.977 5.297 4.320 0.000 0.000 0.281 146 A C 0.905 178.438 177.584 -0.085 0.000 1.263 146 A CA -0.199 51.800 52.037 -0.063 0.000 0.776 146 A CB 1.183 20.167 19.000 -0.027 0.000 1.347 146 A HN 0.374 nan 8.150 nan 0.000 0.443 147 K N -0.929 119.399 120.400 -0.120 0.000 2.424 147 K HA 0.295 4.615 4.320 0.000 0.000 0.198 147 K C 0.510 177.236 176.600 0.210 0.000 1.190 147 K CA 1.131 57.339 56.287 -0.132 0.000 0.935 147 K CB 1.338 33.331 32.500 -0.844 0.000 1.087 147 K HN 0.949 nan 8.250 nan 0.000 0.524 148 G N 0.146 109.083 108.800 0.230 0.000 2.720 148 G HA2 0.638 4.598 3.960 0.000 0.000 0.295 148 G HA3 0.638 4.598 3.960 0.000 0.000 0.295 148 G C -1.809 173.177 174.900 0.143 0.000 1.437 148 G CA -0.292 44.956 45.100 0.247 0.000 0.886 148 G HN 0.100 nan 8.290 nan 0.000 0.509 149 A N 1.019 123.884 122.820 0.075 0.000 2.465 149 A HA 0.856 5.176 4.320 0.000 0.000 0.292 149 A C -0.877 176.693 177.584 -0.022 0.000 1.041 149 A CA -0.686 51.372 52.037 0.035 0.000 0.718 149 A CB 1.922 20.924 19.000 0.003 0.000 1.266 149 A HN 0.930 nan 8.150 nan 0.000 0.403 150 K N 2.614 123.019 120.400 0.008 0.000 2.619 150 K HA 0.583 4.903 4.320 0.000 0.000 0.251 150 K C -1.752 174.796 176.600 -0.087 0.000 0.987 150 K CA -0.373 55.873 56.287 -0.068 0.000 0.844 150 K CB 1.778 34.285 32.500 0.011 0.000 1.237 150 K HN 0.526 nan 8.250 nan 0.000 0.447 151 V N 4.695 124.507 119.914 -0.169 0.000 2.994 151 V HA 0.637 4.757 4.120 0.000 0.000 0.318 151 V C -0.136 175.884 176.094 -0.122 0.000 1.085 151 V CA -0.880 61.318 62.300 -0.171 0.000 0.998 151 V CB 1.861 33.611 31.823 -0.123 0.000 1.063 151 V HN 0.687 nan 8.190 nan 0.000 0.447 152 I N 1.593 122.116 120.570 -0.079 0.000 2.571 152 I HA 0.460 4.630 4.170 0.000 0.000 0.289 152 I C -1.130 175.012 176.117 0.041 0.000 1.115 152 I CA -0.592 60.719 61.300 0.018 0.000 1.045 152 I CB 2.255 40.297 38.000 0.070 0.000 1.238 152 I HN 0.258 nan 8.210 nan 0.000 0.424 153 V N 4.829 124.787 119.914 0.073 0.000 2.581 153 V HA 0.522 4.642 4.120 0.000 0.000 0.303 153 V C 0.382 176.532 176.094 0.093 0.000 1.041 153 V CA -0.208 62.140 62.300 0.079 0.000 0.907 153 V CB 1.927 33.797 31.823 0.078 0.000 0.994 153 V HN 0.963 nan 8.190 nan 0.000 0.442 154 S N 2.971 118.727 115.700 0.094 0.000 3.884 154 S HA 0.504 4.974 4.470 0.000 0.000 0.212 154 S C 0.932 175.583 174.600 0.085 0.000 1.037 154 S CA 0.083 58.335 58.200 0.087 0.000 1.611 154 S CB -0.076 63.172 63.200 0.079 0.000 0.898 154 S HN 1.151 nan 8.310 nan 0.000 0.672 155 G N 0.815 109.664 108.800 0.082 0.000 2.255 155 G HA2 0.354 4.314 3.960 0.000 0.000 0.267 155 G HA3 0.354 4.314 3.960 0.000 0.000 0.267 155 G C -0.024 174.940 174.900 0.107 0.000 1.177 155 G CA -0.278 44.871 45.100 0.081 0.000 1.027 155 G HN 0.691 nan 8.290 nan 0.000 0.437 156 R N 1.030 121.575 120.500 0.075 0.000 3.155 156 R HA -0.148 4.192 4.340 0.000 0.000 0.267 156 R C -0.076 176.232 176.300 0.013 0.000 1.078 156 R CA 0.016 56.144 56.100 0.047 0.000 0.712 156 R CB -2.067 28.308 30.300 0.124 0.000 1.287 156 R HN 0.605 nan 8.270 nan 0.000 0.395 157 I N 0.633 121.212 120.570 0.015 0.000 2.533 157 I HA 0.144 4.314 4.170 0.000 0.000 0.284 157 I C 1.613 177.693 176.117 -0.061 0.000 1.109 157 I CA 1.445 62.755 61.300 0.015 0.000 1.412 157 I CB 1.014 39.036 38.000 0.037 0.000 1.396 157 I HN 0.644 nan 8.210 nan 0.000 0.543 158 G N 4.239 112.987 108.800 -0.085 0.000 2.143 158 G HA2 -0.181 3.779 3.960 0.000 0.000 0.249 158 G HA3 -0.181 3.779 3.960 0.000 0.000 0.249 158 G C 0.991 175.711 174.900 -0.300 0.000 0.981 158 G CA 0.135 45.158 45.100 -0.127 0.000 0.665 158 G HN 1.470 nan 8.290 nan 0.000 0.528 159 G N -0.753 107.667 108.800 -0.634 0.000 2.245 159 G HA2 0.120 4.080 3.960 0.000 0.000 0.264 159 G HA3 0.120 4.080 3.960 0.000 0.000 0.264 159 G C 1.360 175.967 174.900 -0.488 0.000 0.985 159 G CA 1.297 45.749 45.100 -1.081 0.000 0.625 159 G HN 2.399 nan 8.290 nan 0.000 0.536 160 A N -0.012 122.648 122.820 -0.266 0.000 2.609 160 A HA 0.377 4.697 4.320 0.000 0.000 0.235 160 A C 1.196 178.726 177.584 -0.089 0.000 1.092 160 A CA 1.659 53.616 52.037 -0.133 0.000 0.780 160 A CB 0.057 19.008 19.000 -0.082 0.000 1.031 160 A HN 0.585 nan 8.150 nan 0.000 0.515 161 E N -0.992 119.181 120.200 -0.045 0.000 2.230 161 E HA -0.062 4.288 4.350 0.000 0.000 0.192 161 E C 0.403 177.001 176.600 -0.003 0.000 0.987 161 E CA 0.443 56.835 56.400 -0.014 0.000 0.841 161 E CB 0.172 29.867 29.700 -0.008 0.000 0.783 161 E HN 0.616 nan 8.360 nan 0.000 0.481 162 Q N 0.775 120.569 119.800 -0.010 0.000 2.337 162 Q HA 0.285 4.625 4.340 0.000 0.000 0.255 162 Q C -1.165 174.839 176.000 0.007 0.000 0.997 162 Q CA -0.266 55.536 55.803 -0.001 0.000 0.925 162 Q CB 1.108 29.843 28.738 -0.005 0.000 1.212 162 Q HN 0.139 nan 8.270 nan 0.000 0.436 163 A N 4.891 127.722 122.820 0.018 0.000 2.548 163 A HA 0.258 4.578 4.320 0.000 0.000 0.247 163 A C 0.102 177.702 177.584 0.027 0.000 1.067 163 A CA 0.214 52.269 52.037 0.030 0.000 0.757 163 A CB 0.162 19.182 19.000 0.034 0.000 0.996 163 A HN 0.909 nan 8.150 nan 0.000 0.504 164 R N 0.577 121.099 120.500 0.036 0.000 3.460 164 R HA 0.770 5.110 4.340 0.000 0.000 0.219 164 R C -1.064 175.269 176.300 0.055 0.000 1.633 164 R CA -0.372 55.751 56.100 0.037 0.000 0.940 164 R CB 1.553 31.872 30.300 0.031 0.000 1.845 164 R HN 0.677 nan 8.270 nan 0.000 0.528 165 T N 0.272 114.866 114.554 0.066 0.000 3.289 165 T HA 0.092 4.442 4.350 0.000 0.000 0.370 165 T C -1.285 173.486 174.700 0.119 0.000 1.546 165 T CA -0.529 61.630 62.100 0.099 0.000 1.144 165 T CB 1.569 70.500 68.868 0.105 0.000 1.379 165 T HN 0.558 nan 8.240 nan 0.000 0.478 166 E N 1.345 121.632 120.200 0.146 0.000 2.624 166 E HA 0.209 4.559 4.350 0.000 0.000 0.210 166 E C -0.333 176.412 176.600 0.242 0.000 0.997 166 E CA -0.661 55.833 56.400 0.157 0.000 0.999 166 E CB 0.128 29.892 29.700 0.107 0.000 1.040 166 E HN 0.611 nan 8.360 nan 0.000 0.469 167 W N 1.303 122.626 121.300 0.039 0.000 2.499 167 W HA -0.190 4.470 4.660 0.000 0.000 0.327 167 W C -0.624 175.921 176.519 0.044 0.000 0.769 167 W CA 1.114 58.487 57.345 0.048 0.000 0.781 167 W CB 0.013 29.499 29.460 0.043 0.000 0.973 167 W HN 0.183 nan 8.180 nan 0.000 0.527 168 A N 5.537 128.234 122.820 -0.206 0.000 2.414 168 A HA 0.897 5.217 4.320 0.000 0.000 0.286 168 A C -1.063 176.245 177.584 -0.460 0.000 1.073 168 A CA -0.117 51.785 52.037 -0.224 0.000 0.727 168 A CB 1.015 19.989 19.000 -0.043 0.000 1.215 168 A HN 1.515 nan 8.150 nan 0.000 0.430 169 A N 1.961 124.444 122.820 -0.561 0.000 2.549 169 A HA 0.854 5.174 4.320 0.000 0.000 0.297 169 A C -0.880 176.596 177.584 -0.180 0.000 1.061 169 A CA -0.436 51.354 52.037 -0.412 0.000 0.690 169 A CB 1.652 20.286 19.000 -0.610 0.000 1.287 169 A HN 0.993 nan 8.150 nan 0.000 0.402 170 Q N 0.426 120.173 119.800 -0.089 0.000 2.421 170 Q HA 0.584 4.924 4.340 0.000 0.000 0.280 170 Q C 0.363 176.369 176.000 0.010 0.000 1.085 170 Q CA 0.299 56.092 55.803 -0.017 0.000 0.807 170 Q CB 2.133 30.868 28.738 -0.005 0.000 1.405 170 Q HN 2.569 nan 8.270 nan 0.000 0.419 171 G N 2.146 110.967 108.800 0.035 0.000 2.498 171 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 171 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 171 G C -0.957 173.986 174.900 0.071 0.000 1.170 171 G CA -0.198 44.940 45.100 0.064 0.000 0.944 171 G HN 0.620 nan 8.290 nan 0.000 0.567 172 R N -1.244 119.327 120.500 0.118 0.000 2.771 172 R HA 0.639 4.979 4.340 0.000 0.000 0.274 172 R C -1.316 174.972 176.300 -0.020 0.000 0.987 172 R CA -0.626 55.501 56.100 0.045 0.000 0.908 172 R CB 2.598 32.923 30.300 0.041 0.000 1.213 172 R HN 0.751 nan 8.270 nan 0.000 0.468 173 V N 2.505 122.315 119.914 -0.173 0.000 2.811 173 V HA 0.145 4.265 4.120 0.000 0.000 0.266 173 V C -2.313 173.584 176.094 -0.328 0.000 0.872 173 V CA -1.027 61.125 62.300 -0.246 0.000 0.992 173 V CB 1.383 33.131 31.823 -0.126 0.000 1.016 173 V HN 0.697 nan 8.190 nan 0.000 0.496 174 P HA 0.202 nan 4.420 nan 0.000 0.268 174 P C 0.264 177.407 177.300 -0.261 0.000 1.485 174 P CA -0.091 62.811 63.100 -0.329 0.000 1.102 174 P CB 0.854 32.367 31.700 -0.312 0.000 1.501 175 L N 1.915 122.956 121.223 -0.304 0.000 2.747 175 L HA 0.092 4.432 4.340 0.000 0.000 0.248 175 L C 1.656 178.530 176.870 0.007 0.000 1.191 175 L CA 0.905 55.628 54.840 -0.196 0.000 1.003 175 L CB -1.416 40.455 42.059 -0.314 0.000 1.235 175 L HN 0.480 nan 8.230 nan 0.000 0.426 176 H N -2.714 116.355 119.070 -0.001 0.000 2.926 176 H HA 0.189 4.745 4.556 0.000 0.000 0.249 176 H C 0.433 175.851 175.328 0.151 0.000 0.963 176 H CA -0.233 55.866 56.048 0.085 0.000 1.158 176 H CB 0.767 30.528 29.762 -0.001 0.000 1.445 176 H HN 0.142 nan 8.280 nan 0.000 0.452 177 T N 3.708 118.359 114.554 0.162 0.000 2.817 177 T HA -0.025 4.325 4.350 0.000 0.000 0.295 177 T C 1.379 176.118 174.700 0.065 0.000 0.958 177 T CA -0.161 61.985 62.100 0.076 0.000 1.157 177 T CB 0.984 69.852 68.868 -0.001 0.000 0.898 177 T HN 0.118 nan 8.240 nan 0.000 0.536 178 L N 3.918 125.142 121.223 0.001 0.000 2.005 178 L HA -0.081 4.259 4.340 0.000 0.000 0.207 178 L C 2.727 179.559 176.870 -0.064 0.000 1.072 178 L CA 1.882 56.652 54.840 -0.116 0.000 0.744 178 L CB -1.072 40.866 42.059 -0.202 0.000 0.895 178 L HN 0.741 nan 8.230 nan 0.000 0.433 179 R N 0.333 120.820 120.500 -0.022 0.000 2.200 179 R HA -0.087 4.253 4.340 0.000 0.000 0.234 179 R C 2.155 178.496 176.300 0.069 0.000 1.127 179 R CA 1.088 57.195 56.100 0.012 0.000 0.989 179 R CB -0.871 29.444 30.300 0.024 0.000 0.869 179 R HN 0.201 nan 8.270 nan 0.000 0.459 180 A N 2.563 125.434 122.820 0.085 0.000 1.935 180 A HA -0.386 3.934 4.320 0.000 0.000 0.224 180 A C 0.933 178.685 177.584 0.281 0.000 1.324 180 A CA 1.999 54.137 52.037 0.168 0.000 0.686 180 A CB -1.134 17.872 19.000 0.009 0.000 0.837 180 A HN 0.827 nan 8.150 nan 0.000 0.481 181 N N -2.081 116.713 118.700 0.156 0.000 2.402 181 N HA -0.113 4.628 4.740 0.000 0.000 0.292 181 N C -0.754 174.884 175.510 0.213 0.000 1.488 181 N CA 1.056 54.188 53.050 0.138 0.000 0.667 181 N CB -1.302 37.243 38.487 0.097 0.000 0.954 181 N HN 0.599 nan 8.380 nan 0.000 0.478 182 I N 0.837 121.513 120.570 0.178 0.000 2.865 182 I HA 0.356 4.526 4.170 0.000 0.000 0.302 182 I C -0.395 175.823 176.117 0.167 0.000 1.140 182 I CA -1.019 60.408 61.300 0.212 0.000 1.021 182 I CB 1.917 40.058 38.000 0.235 0.000 1.233 182 I HN 0.444 nan 8.210 nan 0.000 0.427 183 D N 1.905 122.401 120.400 0.161 0.000 2.177 183 D HA 0.214 4.854 4.640 0.000 0.000 0.247 183 D C -0.339 176.081 176.300 0.201 0.000 1.063 183 D CA 0.073 54.151 54.000 0.129 0.000 0.867 183 D CB 1.508 42.343 40.800 0.059 0.000 1.168 183 D HN 0.352 nan 8.370 nan 0.000 0.445 184 Y N 3.145 123.471 120.300 0.042 0.000 2.504 184 Y HA 0.354 4.904 4.550 0.000 0.000 0.235 184 Y C 0.874 176.754 175.900 -0.033 0.000 1.024 184 Y CA 1.482 59.604 58.100 0.037 0.000 1.161 184 Y CB -0.464 38.005 38.460 0.014 0.000 1.045 184 Y HN 0.562 nan 8.280 nan 0.000 0.480 185 G N 1.131 109.824 108.800 -0.178 0.000 3.276 185 G HA2 -0.187 3.773 3.960 0.000 0.000 0.679 185 G HA3 -0.187 3.773 3.960 0.000 0.000 0.679 185 G C -1.056 173.561 174.900 -0.471 0.000 0.911 185 G CA 0.060 45.016 45.100 -0.240 0.000 0.797 185 G HN 0.850 nan 8.290 nan 0.000 0.503 186 F N 2.983 122.694 119.950 -0.398 0.000 2.569 186 F HA 0.873 5.400 4.527 0.000 0.000 0.312 186 F C -0.119 175.585 175.800 -0.160 0.000 1.109 186 F CA -0.406 57.392 58.000 -0.337 0.000 0.919 186 F CB 1.665 40.534 39.000 -0.218 0.000 1.211 186 F HN 1.325 nan 8.300 nan 0.000 0.446 187 A N 5.192 127.522 122.820 -0.817 0.000 2.485 187 A HA 0.840 5.160 4.320 0.000 0.000 0.292 187 A C -1.509 175.672 177.584 -0.672 0.000 1.147 187 A CA -0.819 50.715 52.037 -0.837 0.000 0.750 187 A CB 1.272 20.022 19.000 -0.417 0.000 1.331 187 A HN 0.745 nan 8.150 nan 0.000 0.419 188 L N -1.031 119.917 121.223 -0.458 0.000 2.874 188 L HA 0.830 5.170 4.340 0.000 0.000 0.229 188 L C 0.870 177.673 176.870 -0.112 0.000 1.200 188 L CA 0.437 55.162 54.840 -0.192 0.000 0.976 188 L CB 0.459 42.423 42.059 -0.159 0.000 1.887 188 L HN 1.288 nan 8.230 nan 0.000 0.543 189 A N -0.523 122.256 122.820 -0.068 0.000 2.904 189 A HA 0.225 4.545 4.320 0.000 0.000 0.213 189 A C 0.006 177.544 177.584 -0.078 0.000 1.506 189 A CA -0.567 51.436 52.037 -0.057 0.000 1.486 189 A CB -0.427 18.564 19.000 -0.013 0.000 1.093 189 A HN 0.591 nan 8.150 nan 0.000 0.805 190 R N 1.836 122.285 120.500 -0.085 0.000 4.134 190 R HA 0.046 4.386 4.340 0.000 0.000 0.157 190 R C 1.182 177.394 176.300 -0.148 0.000 1.876 190 R CA 0.844 56.885 56.100 -0.098 0.000 1.334 190 R CB -1.001 29.255 30.300 -0.073 0.000 1.277 190 R HN 0.740 nan 8.270 nan 0.000 0.721 191 T N -2.842 111.559 114.554 -0.255 0.000 2.750 191 T HA -0.015 4.335 4.350 0.000 0.000 0.351 191 T C 1.687 176.155 174.700 -0.387 0.000 1.082 191 T CA 0.281 62.133 62.100 -0.412 0.000 1.022 191 T CB 0.662 68.985 68.868 -0.907 0.000 1.249 191 T HN 0.392 nan 8.240 nan 0.000 0.520 192 T N -2.002 112.301 114.554 -0.419 0.000 3.065 192 T HA 0.069 4.419 4.350 0.000 0.000 0.252 192 T C 1.279 175.916 174.700 -0.105 0.000 1.099 192 T CA 0.173 62.162 62.100 -0.184 0.000 1.063 192 T CB -0.615 68.224 68.868 -0.049 0.000 0.948 192 T HN 0.803 nan 8.240 nan 0.000 0.506 193 Y N 0.833 121.146 120.300 0.021 0.000 2.493 193 Y HA 0.688 5.239 4.550 0.000 0.000 0.275 193 Y C 1.175 177.088 175.900 0.021 0.000 1.183 193 Y CA -0.884 57.228 58.100 0.020 0.000 1.258 193 Y CB -0.365 38.108 38.460 0.021 0.000 1.108 193 Y HN 0.379 nan 8.280 nan 0.000 0.521 194 G N -0.261 108.505 108.800 -0.055 0.000 2.181 194 G HA2 0.164 4.124 3.960 0.000 0.000 0.098 194 G HA3 0.164 4.124 3.960 0.000 0.000 0.098 194 G C -1.644 173.219 174.900 -0.062 0.000 1.237 194 G CA -0.331 44.769 45.100 -0.000 0.000 1.238 194 G HN 0.161 nan 8.290 nan 0.000 0.468 195 V N 1.125 121.042 119.914 0.005 0.000 2.888 195 V HA 0.749 4.869 4.120 0.000 0.000 0.309 195 V C -0.775 175.354 176.094 0.058 0.000 1.114 195 V CA -0.784 61.519 62.300 0.003 0.000 0.940 195 V CB 1.875 33.713 31.823 0.024 0.000 1.021 195 V HN 0.748 nan 8.190 nan 0.000 0.426 196 L N 2.555 123.810 121.223 0.054 0.000 2.354 196 L HA 0.864 5.204 4.340 0.000 0.000 0.269 196 L C 0.388 177.328 176.870 0.117 0.000 1.005 196 L CA 0.009 54.907 54.840 0.097 0.000 0.819 196 L CB 1.998 44.119 42.059 0.104 0.000 1.311 196 L HN 0.846 nan 8.230 nan 0.000 0.423 197 G N 1.318 110.213 108.800 0.159 0.000 2.452 197 G HA2 0.646 4.606 3.960 0.000 0.000 0.324 197 G HA3 0.646 4.606 3.960 0.000 0.000 0.324 197 G C -1.375 173.659 174.900 0.223 0.000 1.214 197 G CA -0.311 44.965 45.100 0.293 0.000 0.947 197 G HN 0.289 nan 8.290 nan 0.000 0.478 198 V N 1.228 121.307 119.914 0.274 0.000 2.577 198 V HA 0.514 4.634 4.120 0.000 0.000 0.303 198 V C -0.279 175.888 176.094 0.122 0.000 1.042 198 V CA -1.081 61.289 62.300 0.116 0.000 0.872 198 V CB 1.557 33.382 31.823 0.002 0.000 0.998 198 V HN 0.735 nan 8.190 nan 0.000 0.423 199 K N 2.444 122.812 120.400 -0.054 0.000 2.221 199 K HA 0.939 5.259 4.320 0.000 0.000 0.243 199 K C -0.549 175.743 176.600 -0.513 0.000 0.968 199 K CA -0.662 55.435 56.287 -0.316 0.000 0.846 199 K CB 2.534 34.842 32.500 -0.320 0.000 1.141 199 K HN 0.889 nan 8.250 nan 0.000 0.434 200 A N 1.991 124.349 122.820 -0.769 0.000 2.422 200 A HA 0.631 4.951 4.320 0.000 0.000 0.302 200 A C -1.832 175.365 177.584 -0.644 0.000 1.041 200 A CA -0.650 51.029 52.037 -0.597 0.000 0.708 200 A CB 0.713 19.516 19.000 -0.328 0.000 1.257 200 A HN 0.701 nan 8.150 nan 0.000 0.414 201 Y N 2.533 122.815 120.300 -0.029 0.000 2.329 201 Y HA 0.487 5.037 4.550 0.000 0.000 0.328 201 Y C -0.313 175.607 175.900 0.034 0.000 0.992 201 Y CA -0.838 57.283 58.100 0.035 0.000 1.151 201 Y CB 1.861 40.344 38.460 0.038 0.000 1.150 201 Y HN 0.429 nan 8.280 nan 0.000 0.450 202 I N 5.037 125.726 120.570 0.198 0.000 2.428 202 I HA 0.100 4.270 4.170 0.000 0.000 0.279 202 I C -0.527 175.711 176.117 0.202 0.000 1.040 202 I CA -0.753 60.633 61.300 0.142 0.000 1.171 202 I CB 0.502 38.539 38.000 0.061 0.000 1.312 202 I HN 0.451 nan 8.210 nan 0.000 0.470 203 F N 7.159 127.137 119.950 0.046 0.000 2.495 203 F HA 0.315 4.842 4.527 0.000 0.000 0.365 203 F C 0.196 176.006 175.800 0.018 0.000 1.090 203 F CA 0.158 58.176 58.000 0.031 0.000 1.235 203 F CB 0.827 39.837 39.000 0.018 0.000 1.119 203 F HN 0.375 nan 8.300 nan 0.000 0.562 204 L N 3.926 124.974 121.223 -0.291 0.000 2.919 204 L HA 0.517 4.857 4.340 0.000 0.000 0.169 204 L C 1.178 177.682 176.870 -0.610 0.000 1.228 204 L CA 0.361 54.955 54.840 -0.411 0.000 0.862 204 L CB -0.637 41.339 42.059 -0.137 0.000 1.313 204 L HN 0.717 nan 8.230 nan 0.000 0.526 205 G N -1.381 107.229 108.800 -0.316 0.000 3.058 205 G HA2 0.628 4.588 3.960 0.000 0.000 0.282 205 G HA3 0.628 4.588 3.960 0.000 0.000 0.282 205 G C -1.036 173.900 174.900 0.060 0.000 1.248 205 G CA -0.114 44.875 45.100 -0.185 0.000 0.822 205 G HN 0.142 nan 8.290 nan 0.000 0.579 206 E N -2.366 117.868 120.200 0.056 0.000 2.777 206 E HA 0.271 4.621 4.350 0.000 0.000 0.103 206 E C 0.085 176.714 176.600 0.049 0.000 1.454 206 E CA -0.423 56.035 56.400 0.096 0.000 0.881 206 E CB 0.786 30.575 29.700 0.148 0.000 1.988 206 E HN 0.350 nan 8.360 nan 0.000 0.584 207 V N 0.502 120.444 119.914 0.047 0.000 4.691 207 V HA -0.282 3.838 4.120 0.000 0.000 0.199 207 V C 0.314 176.419 176.094 0.018 0.000 0.673 207 V CA 1.950 64.268 62.300 0.029 0.000 0.774 207 V CB -2.905 28.932 31.823 0.024 0.000 0.694 207 V HN 0.496 nan 8.190 nan 0.000 0.762 208 I N 0.000 120.581 120.570 0.018 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494