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 2uxc_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 0.000 174.892 174.900 -0.013 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 N N 0.795 119.486 118.700 -0.016 0.000 3.294 3 N HA 0.715 5.455 4.740 -0.000 0.000 0.355 3 N C -0.660 174.817 175.510 -0.055 0.000 1.497 3 N CA -1.158 51.873 53.050 -0.032 0.000 0.707 3 N CB 0.961 39.436 38.487 -0.020 0.000 1.732 3 N HN 0.586 nan 8.380 nan 0.000 0.640 4 K N -0.296 120.053 120.400 -0.086 0.000 6.729 4 K HA -0.206 4.114 4.320 -0.000 0.000 0.698 4 K C -0.767 175.739 176.600 -0.155 0.000 2.405 4 K CA 0.237 56.438 56.287 -0.143 0.000 1.737 4 K CB -1.423 31.008 32.500 -0.115 0.000 1.870 4 K HN 0.471 nan 8.250 nan 0.000 0.294 5 I N -0.380 120.060 120.570 -0.217 0.000 2.945 5 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 5 I C 0.963 176.987 176.117 -0.156 0.000 1.093 5 I CA -0.596 60.602 61.300 -0.169 0.000 1.336 5 I CB 0.150 38.048 38.000 -0.169 0.000 1.435 5 I HN 0.609 nan 8.210 nan 0.000 0.593 6 H N 5.137 124.078 119.070 -0.216 0.000 3.125 6 H HA 0.062 4.618 4.556 -0.000 0.000 0.310 6 H C -1.553 173.644 175.328 -0.219 0.000 0.980 6 H CA -0.679 55.177 56.048 -0.320 0.000 1.422 6 H CB 0.774 30.366 29.762 -0.285 0.000 1.432 6 H HN 0.486 nan 8.280 nan 0.000 0.577 7 P HA -0.142 nan 4.420 nan 0.000 0.230 7 P C 0.925 178.312 177.300 0.145 0.000 1.158 7 P CA 1.155 64.291 63.100 0.060 0.000 0.769 7 P CB 0.427 32.151 31.700 0.042 0.000 0.807 8 I N -0.075 120.622 120.570 0.211 0.000 2.368 8 I HA 0.011 4.181 4.170 -0.000 0.000 0.238 8 I C 2.742 178.787 176.117 -0.120 0.000 1.076 8 I CA 1.230 62.558 61.300 0.047 0.000 1.397 8 I CB -1.247 36.762 38.000 0.014 0.000 1.141 8 I HN -0.076 nan 8.210 nan 0.000 0.430 9 G N 0.728 109.397 108.800 -0.218 0.000 2.517 9 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.222 9 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.222 9 G C 1.550 176.397 174.900 -0.088 0.000 1.109 9 G CA 0.655 45.619 45.100 -0.226 0.000 0.746 9 G HN 0.318 nan 8.290 nan 0.000 0.576 10 F N 0.448 120.312 119.950 -0.142 0.000 2.456 10 F HA 0.297 4.824 4.527 -0.000 0.000 0.298 10 F C 2.385 178.117 175.800 -0.113 0.000 1.104 10 F CA 0.443 58.374 58.000 -0.114 0.000 1.435 10 F CB 0.244 39.188 39.000 -0.093 0.000 1.078 10 F HN 0.023 nan 8.300 nan 0.000 0.546 11 R N -0.748 119.607 120.500 -0.241 0.000 2.437 11 R HA 0.220 4.560 4.340 -0.000 0.000 0.257 11 R C 2.013 178.133 176.300 -0.300 0.000 0.927 11 R CA -0.056 55.860 56.100 -0.306 0.000 1.078 11 R CB 0.083 30.292 30.300 -0.152 0.000 1.161 11 R HN 0.282 nan 8.270 nan 0.000 0.529 12 L N -0.147 120.845 121.223 -0.385 0.000 2.085 12 L HA -0.281 4.059 4.340 -0.000 0.000 0.218 12 L C 2.243 178.814 176.870 -0.497 0.000 1.080 12 L CA 1.850 56.315 54.840 -0.625 0.000 0.776 12 L CB -0.699 40.796 42.059 -0.941 0.000 0.891 12 L HN 0.402 nan 8.230 nan 0.000 0.437 13 G N 0.082 108.696 108.800 -0.309 0.000 2.552 13 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 13 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 13 G C 1.020 175.865 174.900 -0.091 0.000 1.240 13 G CA 0.679 45.703 45.100 -0.127 0.000 0.796 13 G HN 0.083 nan 8.290 nan 0.000 0.568 14 I N 0.688 121.179 120.570 -0.132 0.000 3.950 14 I HA 0.112 4.282 4.170 -0.000 0.000 0.217 14 I C 1.812 177.881 176.117 -0.081 0.000 1.498 14 I CA 0.543 61.792 61.300 -0.085 0.000 0.801 14 I CB -1.391 36.553 38.000 -0.093 0.000 1.804 14 I HN 0.313 nan 8.210 nan 0.000 0.837 15 T N 1.195 115.720 114.554 -0.048 0.000 2.465 15 T HA -0.142 4.208 4.350 -0.000 0.000 0.243 15 T C 0.169 174.844 174.700 -0.042 0.000 1.254 15 T CA 0.542 62.627 62.100 -0.025 0.000 3.944 15 T CB -0.934 67.936 68.868 0.004 0.000 0.544 15 T HN 0.687 nan 8.240 nan 0.000 0.197 16 R N 0.823 121.290 120.500 -0.056 0.000 6.822 16 R HA 0.152 4.492 4.340 -0.000 0.000 0.254 16 R C -1.987 174.245 176.300 -0.113 0.000 0.870 16 R CA -0.329 55.722 56.100 -0.082 0.000 1.744 16 R CB 0.337 30.565 30.300 -0.120 0.000 1.170 16 R HN 0.526 nan 8.270 nan 0.000 0.829 17 D N 2.289 122.671 120.400 -0.029 0.000 2.384 17 D HA 0.363 5.003 4.640 -0.000 0.000 0.250 17 D C 0.238 176.594 176.300 0.093 0.000 1.029 17 D CA -0.297 53.766 54.000 0.106 0.000 0.990 17 D CB 0.893 41.812 40.800 0.199 0.000 1.175 17 D HN 0.198 nan 8.370 nan 0.000 0.532 18 W N 0.311 121.580 121.300 -0.052 0.000 2.034 18 W HA 0.035 4.695 4.660 -0.000 0.000 0.357 18 W C 1.109 177.599 176.519 -0.049 0.000 1.326 18 W CA -0.202 57.103 57.345 -0.068 0.000 1.318 18 W CB 0.431 29.827 29.460 -0.107 0.000 1.193 18 W HN 0.365 nan 8.180 nan 0.000 0.620 19 E N 0.117 120.436 120.200 0.198 0.000 2.465 19 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 19 E C -0.650 176.025 176.600 0.125 0.000 1.028 19 E CA 0.168 56.643 56.400 0.125 0.000 0.899 19 E CB 0.416 30.168 29.700 0.087 0.000 1.032 19 E HN 0.115 nan 8.360 nan 0.000 0.468 20 S N 0.882 116.638 115.700 0.094 0.000 2.545 20 S HA 0.186 4.656 4.470 -0.000 0.000 0.259 20 S C -0.713 173.716 174.600 -0.285 0.000 1.092 20 S CA -0.909 57.265 58.200 -0.042 0.000 1.054 20 S CB 0.669 63.791 63.200 -0.130 0.000 1.146 20 S HN 0.194 nan 8.310 nan 0.000 0.447 21 R N 2.404 122.815 120.500 -0.149 0.000 2.664 21 R HA 0.423 4.763 4.340 -0.000 0.000 0.281 21 R C -0.874 175.389 176.300 -0.062 0.000 1.383 21 R CA -0.689 55.280 56.100 -0.217 0.000 1.563 21 R CB 0.376 30.628 30.300 -0.079 0.000 1.131 21 R HN 0.697 nan 8.270 nan 0.000 0.599 22 W N 1.384 122.610 121.300 -0.124 0.000 3.022 22 W HA 0.367 5.027 4.660 -0.000 0.000 0.335 22 W C -1.617 174.849 176.519 -0.089 0.000 1.133 22 W CA -1.792 55.502 57.345 -0.085 0.000 1.219 22 W CB 0.273 29.675 29.460 -0.096 0.000 1.409 22 W HN 0.142 nan 8.180 nan 0.000 0.507 23 Y N 2.417 122.863 120.300 0.243 0.000 2.334 23 Y HA 0.636 5.186 4.550 -0.000 0.000 0.325 23 Y C -0.049 176.031 175.900 0.300 0.000 1.308 23 Y CA 0.652 58.860 58.100 0.180 0.000 1.389 23 Y CB 1.260 39.772 38.460 0.086 0.000 1.328 23 Y HN 0.760 nan 8.280 nan 0.000 0.532 24 A N 0.900 123.156 122.820 -0.940 0.000 2.552 24 A HA 0.717 5.037 4.320 -0.000 0.000 0.308 24 A C -1.074 176.113 177.584 -0.663 0.000 1.114 24 A CA -0.322 51.452 52.037 -0.439 0.000 0.610 24 A CB 0.375 19.408 19.000 0.055 0.000 1.402 24 A HN 1.356 nan 8.150 nan 0.000 0.563 25 G N -0.330 108.384 108.800 -0.143 0.000 2.690 25 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 25 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 25 G C -0.282 174.633 174.900 0.025 0.000 1.403 25 G CA -0.107 44.961 45.100 -0.053 0.000 0.864 25 G HN 1.166 nan 8.290 nan 0.000 0.480 26 K N 0.306 120.712 120.400 0.011 0.000 3.517 26 K HA -0.079 4.241 4.320 -0.000 0.000 0.265 26 K C 0.438 177.057 176.600 0.031 0.000 0.596 26 K CA 0.849 57.140 56.287 0.006 0.000 0.920 26 K CB -0.109 32.387 32.500 -0.007 0.000 0.934 26 K HN 0.672 nan 8.250 nan 0.000 0.372 27 K N -0.584 119.854 120.400 0.064 0.000 2.350 27 K HA 0.012 4.332 4.320 -0.000 0.000 0.160 27 K C 0.993 177.706 176.600 0.187 0.000 1.946 27 K CA 0.019 56.365 56.287 0.098 0.000 1.138 27 K CB 0.316 32.867 32.500 0.085 0.000 1.916 27 K HN 0.184 nan 8.250 nan 0.000 0.522 28 Q N -0.602 119.293 119.800 0.159 0.000 2.389 28 Q HA 0.086 4.426 4.340 -0.000 0.000 0.198 28 Q C 1.281 177.392 176.000 0.185 0.000 0.967 28 Q CA 0.648 56.562 55.803 0.185 0.000 0.863 28 Q CB -0.223 28.562 28.738 0.078 0.000 0.987 28 Q HN 0.195 nan 8.270 nan 0.000 0.557 29 Y N 2.911 123.254 120.300 0.071 0.000 2.065 29 Y HA -0.454 4.096 4.550 -0.000 0.000 0.251 29 Y C 2.528 178.526 175.900 0.163 0.000 1.258 29 Y CA 2.811 61.024 58.100 0.188 0.000 1.070 29 Y CB -0.120 38.380 38.460 0.067 0.000 0.880 29 Y HN 0.125 nan 8.280 nan 0.000 0.509 30 R N -1.069 119.619 120.500 0.314 0.000 2.127 30 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 30 R C 1.795 178.091 176.300 -0.006 0.000 1.134 30 R CA 1.890 58.061 56.100 0.120 0.000 0.975 30 R CB -0.988 29.253 30.300 -0.098 0.000 0.865 30 R HN 0.500 nan 8.270 nan 0.000 0.447 31 H N 1.273 120.394 119.070 0.084 0.000 2.284 31 H HA 0.046 4.602 4.556 -0.000 0.000 0.304 31 H C 2.312 177.602 175.328 -0.063 0.000 1.069 31 H CA 1.507 57.557 56.048 0.003 0.000 1.327 31 H CB -0.252 29.490 29.762 -0.032 0.000 1.387 31 H HN 0.166 nan 8.280 nan 0.000 0.498 32 L N 0.729 121.914 121.223 -0.063 0.000 2.349 32 L HA -0.170 4.170 4.340 -0.000 0.000 0.220 32 L C 2.468 179.234 176.870 -0.173 0.000 1.130 32 L CA 0.266 54.836 54.840 -0.450 0.000 0.791 32 L CB -0.309 41.012 42.059 -1.230 0.000 0.918 32 L HN 0.105 nan 8.230 nan 0.000 0.444 33 L N 0.130 121.455 121.223 0.170 0.000 1.982 33 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 33 L C 2.307 179.287 176.870 0.183 0.000 1.078 33 L CA 1.498 56.530 54.840 0.321 0.000 0.749 33 L CB -0.610 41.640 42.059 0.318 0.000 0.894 33 L HN 0.099 nan 8.230 nan 0.000 0.436 34 L N -0.435 120.863 121.223 0.126 0.000 2.089 34 L HA -0.313 4.027 4.340 -0.000 0.000 0.213 34 L C 2.428 179.341 176.870 0.072 0.000 1.079 34 L CA 2.045 56.939 54.840 0.090 0.000 0.758 34 L CB -0.381 41.724 42.059 0.077 0.000 0.891 34 L HN 0.606 nan 8.230 nan 0.000 0.433 35 E N 0.044 120.273 120.200 0.049 0.000 2.021 35 E HA -0.305 4.045 4.350 -0.000 0.000 0.200 35 E C 1.736 178.359 176.600 0.039 0.000 1.015 35 E CA 2.108 58.515 56.400 0.012 0.000 0.824 35 E CB -0.086 29.576 29.700 -0.063 0.000 0.762 35 E HN 0.580 nan 8.360 nan 0.000 0.454 36 D N 0.010 120.456 120.400 0.078 0.000 2.133 36 D HA -0.220 4.420 4.640 -0.000 0.000 0.192 36 D C 2.040 178.397 176.300 0.095 0.000 1.001 36 D CA 1.291 55.361 54.000 0.117 0.000 0.844 36 D CB -0.423 40.506 40.800 0.216 0.000 0.944 36 D HN 0.146 nan 8.370 nan 0.000 0.447 37 Q N -0.090 119.766 119.800 0.094 0.000 2.096 37 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 37 Q C 2.087 178.121 176.000 0.057 0.000 0.982 37 Q CA 1.148 56.996 55.803 0.075 0.000 0.850 37 Q CB -0.020 28.762 28.738 0.073 0.000 0.901 37 Q HN 0.137 nan 8.270 nan 0.000 0.422 38 R N -0.135 120.394 120.500 0.049 0.000 2.096 38 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 38 R C 2.262 178.582 176.300 0.034 0.000 1.127 38 R CA 0.885 57.006 56.100 0.036 0.000 0.968 38 R CB -0.782 29.535 30.300 0.027 0.000 0.861 38 R HN 0.370 nan 8.270 nan 0.000 0.440 39 I N 0.830 121.423 120.570 0.038 0.000 2.036 39 I HA -0.327 3.843 4.170 -0.000 0.000 0.231 39 I C 2.454 178.598 176.117 0.045 0.000 1.044 39 I CA 1.474 62.797 61.300 0.037 0.000 1.315 39 I CB -0.415 37.611 38.000 0.044 0.000 1.051 39 I HN 0.113 nan 8.210 nan 0.000 0.391 40 R N 0.945 121.479 120.500 0.057 0.000 2.226 40 R HA -0.177 4.163 4.340 -0.000 0.000 0.246 40 R C 2.208 178.539 176.300 0.051 0.000 1.161 40 R CA 1.137 57.273 56.100 0.060 0.000 0.997 40 R CB -0.940 29.401 30.300 0.069 0.000 0.870 40 R HN 0.613 nan 8.270 nan 0.000 0.465 41 G N 1.756 110.583 108.800 0.044 0.000 2.679 41 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 41 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 41 G C 1.380 176.300 174.900 0.033 0.000 1.267 41 G CA 0.830 45.951 45.100 0.036 0.000 0.799 41 G HN 0.169 nan 8.290 nan 0.000 0.606 42 L N -0.058 121.184 121.223 0.031 0.000 2.027 42 L HA 0.011 4.351 4.340 -0.000 0.000 0.206 42 L C 3.013 179.905 176.870 0.037 0.000 1.074 42 L CA 0.456 55.313 54.840 0.029 0.000 0.745 42 L CB -0.555 41.518 42.059 0.024 0.000 0.898 42 L HN 0.191 nan 8.230 nan 0.000 0.433 43 L N -0.133 121.114 121.223 0.040 0.000 2.034 43 L HA -0.302 4.038 4.340 -0.000 0.000 0.217 43 L C 2.569 179.475 176.870 0.060 0.000 1.077 43 L CA 1.698 56.567 54.840 0.047 0.000 0.769 43 L CB -0.475 41.614 42.059 0.051 0.000 0.890 43 L HN 0.385 nan 8.230 nan 0.000 0.435 44 E N -0.835 119.401 120.200 0.060 0.000 2.216 44 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 44 E C 2.052 178.693 176.600 0.067 0.000 0.988 44 E CA 0.371 56.813 56.400 0.071 0.000 0.834 44 E CB 0.143 29.878 29.700 0.058 0.000 0.772 44 E HN 0.385 nan 8.360 nan 0.000 0.479 45 K N 0.772 121.200 120.400 0.048 0.000 2.167 45 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 45 K C 1.775 178.413 176.600 0.065 0.000 1.052 45 K CA 0.846 57.156 56.287 0.037 0.000 0.956 45 K CB 0.166 32.680 32.500 0.024 0.000 0.735 45 K HN 0.121 nan 8.250 nan 0.000 0.451 46 E N 0.846 121.085 120.200 0.065 0.000 2.034 46 E HA 0.001 4.351 4.350 -0.000 0.000 0.192 46 E C 1.713 178.362 176.600 0.081 0.000 0.963 46 E CA 0.389 56.828 56.400 0.064 0.000 0.831 46 E CB -0.500 29.225 29.700 0.042 0.000 0.801 46 E HN 0.022 nan 8.360 nan 0.000 0.463 47 L N 2.239 123.504 121.223 0.070 0.000 2.885 47 L HA -0.098 4.242 4.340 -0.000 0.000 0.258 47 L C 1.783 178.700 176.870 0.078 0.000 1.146 47 L CA 0.505 55.378 54.840 0.055 0.000 0.922 47 L CB -1.531 40.555 42.059 0.044 0.000 1.138 47 L HN 0.151 nan 8.230 nan 0.000 0.431 48 Y N 1.258 121.557 120.300 -0.001 0.000 2.070 48 Y HA -0.352 4.198 4.550 -0.000 0.000 0.280 48 Y C 2.693 178.585 175.900 -0.013 0.000 1.148 48 Y CA 1.574 59.669 58.100 -0.008 0.000 1.125 48 Y CB -0.666 37.786 38.460 -0.012 0.000 0.975 48 Y HN 0.400 nan 8.280 nan 0.000 0.492 49 S N 0.603 116.083 115.700 -0.366 0.000 2.419 49 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 49 S C 2.221 176.668 174.600 -0.256 0.000 1.019 49 S CA 1.065 59.015 58.200 -0.416 0.000 0.982 49 S CB -1.210 61.875 63.200 -0.192 0.000 0.789 49 S HN 0.596 nan 8.310 nan 0.000 0.490 50 A N 1.846 124.579 122.820 -0.145 0.000 1.902 50 A HA 0.412 4.732 4.320 -0.000 0.000 0.217 50 A C 1.840 179.368 177.584 -0.092 0.000 1.181 50 A CA 1.222 53.207 52.037 -0.087 0.000 0.623 50 A CB -1.174 17.805 19.000 -0.036 0.000 0.818 50 A HN 1.685 nan 8.150 nan 0.000 0.443 51 G N -0.690 108.051 108.800 -0.099 0.000 2.330 51 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.125 51 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.125 51 G C 0.126 175.025 174.900 -0.001 0.000 1.060 51 G CA -0.290 44.768 45.100 -0.070 0.000 0.743 51 G HN 1.383 nan 8.290 nan 0.000 0.480 52 L N -1.855 119.388 121.223 0.033 0.000 4.631 52 L HA 0.371 4.711 4.340 -0.000 0.000 0.307 52 L C 1.439 178.349 176.870 0.066 0.000 1.515 52 L CA 0.627 55.508 54.840 0.069 0.000 1.093 52 L CB -0.666 41.455 42.059 0.102 0.000 1.475 52 L HN 0.382 nan 8.230 nan 0.000 0.395 53 A N 3.358 126.213 122.820 0.058 0.000 2.067 53 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 53 A C 1.177 178.784 177.584 0.037 0.000 1.156 53 A CA 0.738 52.799 52.037 0.039 0.000 0.683 53 A CB 0.011 19.030 19.000 0.031 0.000 0.808 53 A HN 0.869 nan 8.150 nan 0.000 0.455 54 R N -3.024 117.523 120.500 0.078 0.000 2.825 54 R HA 0.398 4.738 4.340 -0.000 0.000 0.274 54 R C -2.478 173.914 176.300 0.153 0.000 1.026 54 R CA -0.431 55.715 56.100 0.077 0.000 0.867 54 R CB 0.960 31.239 30.300 -0.034 0.000 1.268 54 R HN -0.008 nan 8.270 nan 0.000 0.491 55 V N 3.162 123.156 119.914 0.134 0.000 2.454 55 V HA 0.259 4.379 4.120 -0.000 0.000 0.267 55 V C -1.120 175.061 176.094 0.145 0.000 0.993 55 V CA -0.805 61.580 62.300 0.141 0.000 0.836 55 V CB 1.146 33.031 31.823 0.104 0.000 1.055 55 V HN 0.689 nan 8.190 nan 0.000 0.452 56 D N 3.568 124.079 120.400 0.185 0.000 2.339 56 D HA 0.613 5.253 4.640 -0.000 0.000 0.245 56 D C -0.186 176.204 176.300 0.150 0.000 1.115 56 D CA 0.208 54.309 54.000 0.168 0.000 0.917 56 D CB 1.527 42.452 40.800 0.207 0.000 1.192 56 D HN 0.363 nan 8.370 nan 0.000 0.428 57 I N 1.212 121.883 120.570 0.168 0.000 2.563 57 I HA 0.162 4.332 4.170 -0.000 0.000 0.285 57 I C -0.165 176.113 176.117 0.268 0.000 1.123 57 I CA -0.526 60.888 61.300 0.189 0.000 1.059 57 I CB 1.516 39.646 38.000 0.216 0.000 1.229 57 I HN 0.170 nan 8.210 nan 0.000 0.442 58 E N 5.541 125.857 120.200 0.194 0.000 2.254 58 E HA 0.735 5.085 4.350 -0.000 0.000 0.258 58 E C -0.748 175.936 176.600 0.140 0.000 1.033 58 E CA -0.915 55.612 56.400 0.213 0.000 0.893 58 E CB 2.143 31.919 29.700 0.126 0.000 1.204 58 E HN 0.436 nan 8.360 nan 0.000 0.425 59 R N -0.822 119.757 120.500 0.132 0.000 2.752 59 R HA 0.641 4.981 4.340 -0.000 0.000 0.271 59 R C -0.657 175.665 176.300 0.037 0.000 1.026 59 R CA -0.306 55.796 56.100 0.003 0.000 0.901 59 R CB 1.692 31.877 30.300 -0.192 0.000 1.243 59 R HN 0.548 nan 8.270 nan 0.000 0.463 60 A N -0.029 122.786 122.820 -0.007 0.000 1.806 60 A HA 0.624 4.944 4.320 -0.000 0.000 0.193 60 A C -0.727 176.853 177.584 -0.008 0.000 1.883 60 A CA 0.673 52.717 52.037 0.011 0.000 1.434 60 A CB 0.935 19.940 19.000 0.008 0.000 1.505 60 A HN 0.877 nan 8.150 nan 0.000 0.364 61 A N 0.107 122.905 122.820 -0.037 0.000 1.482 61 A HA 0.457 4.777 4.320 -0.000 0.000 0.243 61 A C -0.219 177.332 177.584 -0.056 0.000 1.280 61 A CA 0.359 52.370 52.037 -0.044 0.000 1.073 61 A CB -0.713 18.274 19.000 -0.022 0.000 0.937 61 A HN 0.556 nan 8.150 nan 0.000 0.497 62 D N -0.451 119.899 120.400 -0.084 0.000 2.946 62 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 62 D C -0.106 176.153 176.300 -0.070 0.000 1.068 62 D CA 1.674 55.626 54.000 -0.080 0.000 1.011 62 D CB -0.825 39.939 40.800 -0.060 0.000 1.105 62 D HN 0.712 nan 8.370 nan 0.000 0.425 63 N N 0.295 118.955 118.700 -0.065 0.000 2.399 63 N HA 0.489 5.229 4.740 -0.000 0.000 0.295 63 N C -0.281 175.194 175.510 -0.057 0.000 1.048 63 N CA -0.181 52.841 53.050 -0.047 0.000 0.886 63 N CB 2.468 40.938 38.487 -0.028 0.000 1.185 63 N HN -0.136 nan 8.380 nan 0.000 0.487 64 V N 1.082 120.971 119.914 -0.042 0.000 2.612 64 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 64 V C 1.003 177.096 176.094 -0.001 0.000 1.059 64 V CA -0.804 61.475 62.300 -0.034 0.000 0.886 64 V CB 1.317 33.107 31.823 -0.055 0.000 1.007 64 V HN 0.790 nan 8.190 nan 0.000 0.426 65 A N 3.972 126.807 122.820 0.025 0.000 1.827 65 A HA 0.114 4.434 4.320 -0.000 0.000 0.215 65 A C 1.137 178.738 177.584 0.028 0.000 1.212 65 A CA 1.714 53.770 52.037 0.032 0.000 0.624 65 A CB -0.398 18.637 19.000 0.057 0.000 0.853 65 A HN 1.802 nan 8.150 nan 0.000 0.450 66 V N -0.050 119.894 119.914 0.049 0.000 6.358 66 V HA -0.165 3.955 4.120 -0.000 0.000 0.310 66 V C 0.366 176.473 176.094 0.022 0.000 0.525 66 V CA 0.871 63.199 62.300 0.045 0.000 0.682 66 V CB -2.994 28.845 31.823 0.027 0.000 0.430 66 V HN 0.638 nan 8.190 nan 0.000 0.720 67 T N 0.929 115.499 114.554 0.026 0.000 3.607 67 T HA 0.246 4.596 4.350 -0.000 0.000 0.225 67 T C 0.661 175.286 174.700 -0.125 0.000 0.904 67 T CA -0.055 62.005 62.100 -0.066 0.000 0.962 67 T CB 0.141 68.968 68.868 -0.069 0.000 1.221 67 T HN 0.486 nan 8.240 nan 0.000 0.641 68 V N 4.141 124.042 119.914 -0.021 0.000 2.611 68 V HA -0.103 4.017 4.120 -0.000 0.000 0.296 68 V C 0.979 177.058 176.094 -0.025 0.000 1.006 68 V CA 0.415 62.737 62.300 0.037 0.000 1.194 68 V CB -0.861 30.982 31.823 0.033 0.000 0.871 68 V HN 0.661 nan 8.190 nan 0.000 0.470 69 H N 3.655 122.739 119.070 0.024 0.000 2.511 69 H HA 0.693 5.249 4.556 -0.000 0.000 0.346 69 H C -0.248 175.086 175.328 0.010 0.000 1.128 69 H CA -0.573 55.485 56.048 0.016 0.000 1.342 69 H CB 1.929 31.702 29.762 0.018 0.000 1.470 69 H HN 0.445 nan 8.280 nan 0.000 0.546 70 V N 0.110 120.088 119.914 0.108 0.000 3.216 70 V HA 0.220 4.340 4.120 -0.000 0.000 0.302 70 V C 0.558 176.671 176.094 0.031 0.000 1.286 70 V CA -0.412 61.920 62.300 0.052 0.000 1.048 70 V CB 1.737 33.571 31.823 0.019 0.000 1.081 70 V HN 0.884 nan 8.190 nan 0.000 0.442 71 A N 0.756 123.579 122.820 0.006 0.000 1.943 71 A HA 0.184 4.504 4.320 -0.000 0.000 0.213 71 A C 0.969 178.544 177.584 -0.015 0.000 1.181 71 A CA 0.870 52.904 52.037 -0.005 0.000 0.653 71 A CB -0.008 18.980 19.000 -0.021 0.000 0.833 71 A HN 0.699 nan 8.150 nan 0.000 0.451 72 K N 0.558 120.943 120.400 -0.025 0.000 2.459 72 K HA 0.213 4.533 4.320 -0.000 0.000 0.218 72 K C -2.164 174.422 176.600 -0.024 0.000 1.067 72 K CA -1.815 54.455 56.287 -0.029 0.000 1.045 72 K CB 1.381 33.855 32.500 -0.044 0.000 1.623 72 K HN 0.223 nan 8.250 nan 0.000 0.509 73 P HA -0.247 nan 4.420 nan 0.000 0.216 73 P C 1.443 178.732 177.300 -0.018 0.000 1.154 73 P CA 1.564 64.654 63.100 -0.017 0.000 0.865 73 P CB 0.216 31.906 31.700 -0.017 0.000 0.789 74 G N 0.318 109.107 108.800 -0.018 0.000 2.507 74 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 74 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 74 G C 1.639 176.528 174.900 -0.019 0.000 1.119 74 G CA 1.160 46.250 45.100 -0.018 0.000 0.751 74 G HN 0.273 nan 8.290 nan 0.000 0.574 75 V N 0.403 120.303 119.914 -0.024 0.000 3.141 75 V HA -0.085 4.035 4.120 -0.000 0.000 0.265 75 V C 2.719 178.801 176.094 -0.019 0.000 1.126 75 V CA 1.118 63.403 62.300 -0.026 0.000 1.141 75 V CB -0.010 31.789 31.823 -0.039 0.000 0.743 75 V HN 0.277 nan 8.190 nan 0.000 0.492 76 V N -0.382 119.522 119.914 -0.016 0.000 2.331 76 V HA -0.097 4.023 4.120 -0.000 0.000 0.242 76 V C 2.345 178.433 176.094 -0.009 0.000 1.034 76 V CA 1.102 63.396 62.300 -0.010 0.000 1.027 76 V CB -0.417 31.400 31.823 -0.010 0.000 0.667 76 V HN 0.303 nan 8.190 nan 0.000 0.457 77 I N 0.704 121.267 120.570 -0.012 0.000 2.068 77 I HA -0.078 4.092 4.170 -0.000 0.000 0.238 77 I C 1.402 177.514 176.117 -0.008 0.000 1.046 77 I CA 2.309 63.603 61.300 -0.010 0.000 1.306 77 I CB -1.957 36.036 38.000 -0.011 0.000 1.023 77 I HN 0.563 nan 8.210 nan 0.000 0.399 78 G N 0.459 109.254 108.800 -0.009 0.000 2.483 78 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.521 78 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.521 78 G C -0.000 174.896 174.900 -0.007 0.000 1.278 78 G CA -0.288 44.807 45.100 -0.007 0.000 0.965 78 G HN 0.683 nan 8.290 nan 0.000 0.504 79 R N 0.458 120.954 120.500 -0.006 0.000 2.586 79 R HA 0.395 4.735 4.340 -0.000 0.000 0.346 79 R C 1.528 177.824 176.300 -0.006 0.000 1.044 79 R CA 0.931 57.028 56.100 -0.006 0.000 1.004 79 R CB -0.474 29.824 30.300 -0.005 0.000 0.968 79 R HN 2.636 nan 8.270 nan 0.000 0.438 80 G N 1.865 110.661 108.800 -0.006 0.000 2.562 80 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.241 80 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.241 80 G C 0.708 175.604 174.900 -0.007 0.000 1.120 80 G CA 0.208 45.305 45.100 -0.006 0.000 0.673 80 G HN 1.549 nan 8.290 nan 0.000 0.519 81 G N -0.915 107.881 108.800 -0.007 0.000 3.698 81 G HA2 0.268 4.228 3.960 -0.000 0.000 0.222 81 G HA3 0.268 4.228 3.960 -0.000 0.000 0.222 81 G C 0.020 174.916 174.900 -0.006 0.000 0.908 81 G CA 0.927 46.023 45.100 -0.007 0.000 1.077 81 G HN 0.808 nan 8.290 nan 0.000 0.709 82 E N 0.681 120.878 120.200 -0.005 0.000 2.320 82 E HA 0.328 4.678 4.350 -0.000 0.000 0.189 82 E C 1.698 178.296 176.600 -0.003 0.000 1.100 82 E CA 0.101 56.499 56.400 -0.004 0.000 1.009 82 E CB -0.030 29.668 29.700 -0.004 0.000 1.145 82 E HN 0.595 nan 8.360 nan 0.000 0.454 83 R N -0.734 119.764 120.500 -0.004 0.000 2.437 83 R HA 0.309 4.649 4.340 -0.000 0.000 0.184 83 R C 1.552 177.850 176.300 -0.003 0.000 0.850 83 R CA 0.094 56.193 56.100 -0.003 0.000 1.073 83 R CB -0.130 30.169 30.300 -0.003 0.000 1.336 83 R HN 0.312 nan 8.270 nan 0.000 0.640 84 I N 1.956 122.524 120.570 -0.005 0.000 3.528 84 I HA -0.059 4.111 4.170 -0.000 0.000 0.298 84 I C 1.349 177.463 176.117 -0.006 0.000 1.281 84 I CA 0.571 61.868 61.300 -0.005 0.000 1.269 84 I CB 0.010 38.005 38.000 -0.008 0.000 1.013 84 I HN 0.136 nan 8.210 nan 0.000 0.512 85 R N -0.683 119.814 120.500 -0.005 0.000 2.257 85 R HA 0.106 4.446 4.340 -0.000 0.000 0.195 85 R C 1.462 177.760 176.300 -0.004 0.000 0.921 85 R CA 0.936 57.033 56.100 -0.005 0.000 1.069 85 R CB -0.189 30.108 30.300 -0.005 0.000 1.115 85 R HN 0.202 nan 8.270 nan 0.000 0.571 86 V N 1.065 120.978 119.914 -0.002 0.000 3.052 86 V HA 0.036 4.156 4.120 -0.000 0.000 0.254 86 V C 1.980 178.074 176.094 0.000 0.000 1.100 86 V CA 0.953 63.252 62.300 -0.001 0.000 1.112 86 V CB -0.247 31.576 31.823 0.000 0.000 0.738 86 V HN 0.182 nan 8.190 nan 0.000 0.469 87 L N -0.507 120.716 121.223 0.000 0.000 2.127 87 L HA -0.003 4.337 4.340 -0.000 0.000 0.203 87 L C 2.698 179.568 176.870 0.000 0.000 1.080 87 L CA 1.093 55.935 54.840 0.002 0.000 0.768 87 L CB -0.396 41.666 42.059 0.003 0.000 0.924 87 L HN 0.160 nan 8.230 nan 0.000 0.444 88 R N 0.162 120.660 120.500 -0.003 0.000 2.152 88 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 88 R C 2.093 178.390 176.300 -0.006 0.000 1.117 88 R CA 0.991 57.088 56.100 -0.005 0.000 0.981 88 R CB -0.110 30.186 30.300 -0.007 0.000 0.870 88 R HN 0.216 nan 8.270 nan 0.000 0.451 89 E N 0.646 120.843 120.200 -0.004 0.000 2.051 89 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 89 E C 1.347 177.944 176.600 -0.004 0.000 0.991 89 E CA 1.511 57.908 56.400 -0.005 0.000 0.799 89 E CB 0.019 29.717 29.700 -0.003 0.000 0.748 89 E HN 0.201 nan 8.360 nan 0.000 0.449 90 E N 0.743 120.942 120.200 -0.002 0.000 2.209 90 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 90 E C 2.269 178.867 176.600 -0.003 0.000 0.993 90 E CA 0.777 57.176 56.400 -0.000 0.000 0.819 90 E CB -0.592 29.111 29.700 0.005 0.000 0.745 90 E HN 0.421 nan 8.360 nan 0.000 0.477 91 L N 0.798 122.018 121.223 -0.005 0.000 1.951 91 L HA -0.270 4.070 4.340 -0.000 0.000 0.222 91 L C 2.243 179.104 176.870 -0.015 0.000 1.078 91 L CA 2.451 57.285 54.840 -0.010 0.000 0.778 91 L CB -0.352 41.700 42.059 -0.012 0.000 0.893 91 L HN 0.124 nan 8.230 nan 0.000 0.436 92 A N -1.138 121.672 122.820 -0.016 0.000 2.119 92 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 92 A C 2.114 179.688 177.584 -0.016 0.000 1.152 92 A CA 0.800 52.826 52.037 -0.019 0.000 0.708 92 A CB -0.359 18.630 19.000 -0.019 0.000 0.805 92 A HN 0.423 nan 8.150 nan 0.000 0.460 93 K N -0.507 119.886 120.400 -0.011 0.000 2.113 93 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 93 K C 1.467 178.062 176.600 -0.009 0.000 1.047 93 K CA 1.211 57.493 56.287 -0.008 0.000 0.928 93 K CB -0.414 32.083 32.500 -0.004 0.000 0.716 93 K HN 0.428 nan 8.250 nan 0.000 0.446 94 L N -0.336 120.882 121.223 -0.010 0.000 2.327 94 L HA 0.005 4.345 4.340 -0.000 0.000 0.192 94 L C 1.116 177.975 176.870 -0.019 0.000 1.158 94 L CA 1.194 56.028 54.840 -0.010 0.000 0.813 94 L CB -1.044 41.012 42.059 -0.006 0.000 1.021 94 L HN 0.076 nan 8.230 nan 0.000 0.481 95 T N -1.466 113.073 114.554 -0.025 0.000 2.770 95 T HA 0.552 4.902 4.350 -0.000 0.000 0.297 95 T C 0.566 175.242 174.700 -0.039 0.000 0.997 95 T CA -0.531 61.546 62.100 -0.038 0.000 0.949 95 T CB 0.956 69.793 68.868 -0.052 0.000 0.941 95 T HN 0.313 nan 8.240 nan 0.000 0.457 96 G N 3.151 111.929 108.800 -0.038 0.000 3.090 96 G HA2 0.156 4.116 3.960 -0.000 0.000 0.259 96 G HA3 0.156 4.116 3.960 -0.000 0.000 0.259 96 G C 0.932 175.807 174.900 -0.041 0.000 0.797 96 G CA -0.656 44.423 45.100 -0.035 0.000 2.032 96 G HN 0.635 nan 8.290 nan 0.000 0.614 97 K N 0.637 121.010 120.400 -0.045 0.000 2.352 97 K HA 0.039 4.359 4.320 -0.000 0.000 0.194 97 K C 0.620 177.195 176.600 -0.041 0.000 1.038 97 K CA -0.363 55.893 56.287 -0.052 0.000 1.023 97 K CB 0.201 32.660 32.500 -0.068 0.000 0.840 97 K HN 0.381 nan 8.250 nan 0.000 0.519 98 N N 1.829 120.509 118.700 -0.033 0.000 2.614 98 N HA -0.148 4.592 4.740 -0.000 0.000 0.276 98 N C -0.101 175.393 175.510 -0.026 0.000 1.119 98 N CA 0.920 53.955 53.050 -0.026 0.000 0.742 98 N CB -1.311 37.162 38.487 -0.023 0.000 0.900 98 N HN 0.191 nan 8.380 nan 0.000 0.549 99 V N -2.666 117.232 119.914 -0.025 0.000 3.229 99 V HA 0.964 5.084 4.120 -0.000 0.000 0.310 99 V C 1.024 177.108 176.094 -0.016 0.000 1.206 99 V CA -0.189 62.097 62.300 -0.023 0.000 1.051 99 V CB 1.530 33.336 31.823 -0.029 0.000 1.183 99 V HN 0.429 nan 8.190 nan 0.000 0.466 100 A N 0.151 122.964 122.820 -0.013 0.000 2.404 100 A HA 0.704 5.024 4.320 -0.000 0.000 0.258 100 A C 0.261 177.840 177.584 -0.009 0.000 1.644 100 A CA 0.490 52.521 52.037 -0.010 0.000 0.847 100 A CB -0.266 18.729 19.000 -0.008 0.000 1.473 100 A HN 1.945 nan 8.150 nan 0.000 0.602 101 L N -0.574 120.643 121.223 -0.010 0.000 3.953 101 L HA 0.063 4.403 4.340 -0.000 0.000 0.212 101 L C -0.635 176.223 176.870 -0.020 0.000 1.067 101 L CA -0.282 54.552 54.840 -0.010 0.000 1.376 101 L CB -0.812 41.242 42.059 -0.007 0.000 1.648 101 L HN 0.931 nan 8.230 nan 0.000 0.727 102 N N 0.143 118.825 118.700 -0.030 0.000 2.285 102 N HA 0.571 5.311 4.740 -0.000 0.000 0.262 102 N C -0.845 174.626 175.510 -0.066 0.000 1.299 102 N CA -0.427 52.594 53.050 -0.049 0.000 0.930 102 N CB 1.261 39.711 38.487 -0.063 0.000 1.157 102 N HN 0.045 nan 8.380 nan 0.000 0.532 103 V N 0.607 120.471 119.914 -0.084 0.000 2.752 103 V HA 0.202 4.322 4.120 -0.000 0.000 0.302 103 V C -1.213 174.814 176.094 -0.111 0.000 1.133 103 V CA -0.625 61.622 62.300 -0.088 0.000 0.919 103 V CB 1.822 33.617 31.823 -0.047 0.000 1.026 103 V HN 0.592 nan 8.190 nan 0.000 0.429 104 Q N 2.893 122.601 119.800 -0.154 0.000 2.294 104 Q HA 0.365 4.705 4.340 -0.000 0.000 0.264 104 Q C -0.399 175.587 176.000 -0.022 0.000 0.992 104 Q CA -0.467 55.265 55.803 -0.118 0.000 0.747 104 Q CB 2.978 31.582 28.738 -0.223 0.000 1.262 104 Q HN 0.864 nan 8.270 nan 0.000 0.452 105 E N 1.733 121.932 120.200 -0.003 0.000 2.458 105 E HA 0.054 4.404 4.350 -0.000 0.000 0.264 105 E C -0.906 175.723 176.600 0.048 0.000 1.097 105 E CA 0.048 56.459 56.400 0.017 0.000 0.973 105 E CB 0.784 30.487 29.700 0.005 0.000 0.963 105 E HN 0.242 nan 8.360 nan 0.000 0.451 106 V N 3.159 123.099 119.914 0.043 0.000 2.435 106 V HA 0.087 4.207 4.120 -0.000 0.000 0.290 106 V C -0.692 175.417 176.094 0.025 0.000 1.030 106 V CA -0.760 61.569 62.300 0.048 0.000 0.881 106 V CB 1.500 33.347 31.823 0.040 0.000 0.983 106 V HN 0.647 nan 8.190 nan 0.000 0.445 107 Q N 4.033 123.847 119.800 0.024 0.000 2.489 107 Q HA 0.292 4.632 4.340 -0.000 0.000 0.231 107 Q C 0.183 176.186 176.000 0.004 0.000 1.273 107 Q CA 0.397 56.208 55.803 0.012 0.000 0.898 107 Q CB -0.650 28.095 28.738 0.012 0.000 1.545 107 Q HN 0.766 nan 8.270 nan 0.000 0.538 108 N N 1.805 120.506 118.700 0.001 0.000 2.400 108 N HA -0.107 4.633 4.740 -0.000 0.000 0.278 108 N C -2.388 173.118 175.510 -0.007 0.000 1.405 108 N CA 0.130 53.177 53.050 -0.004 0.000 0.709 108 N CB 0.244 38.728 38.487 -0.005 0.000 0.896 108 N HN 0.309 nan 8.380 nan 0.000 0.495 109 P HA 0.032 nan 4.420 nan 0.000 0.258 109 P C -0.132 177.157 177.300 -0.019 0.000 1.319 109 P CA 0.378 63.469 63.100 -0.015 0.000 0.785 109 P CB 0.104 31.792 31.700 -0.021 0.000 1.252 110 N N -0.331 118.360 118.700 -0.015 0.000 2.236 110 N HA 0.163 4.903 4.740 -0.000 0.000 0.196 110 N C 1.119 176.623 175.510 -0.010 0.000 1.114 110 N CA 0.191 53.233 53.050 -0.014 0.000 0.859 110 N CB 0.430 38.912 38.487 -0.009 0.000 0.982 110 N HN 0.285 nan 8.380 nan 0.000 0.493 111 L N -0.499 120.717 121.223 -0.011 0.000 2.858 111 L HA 0.283 4.623 4.340 -0.000 0.000 0.251 111 L C -0.010 176.853 176.870 -0.012 0.000 1.149 111 L CA 0.185 55.020 54.840 -0.008 0.000 0.955 111 L CB 0.524 42.577 42.059 -0.010 0.000 1.289 111 L HN -0.172 nan 8.230 nan 0.000 0.542 112 S N 1.156 116.845 115.700 -0.018 0.000 2.921 112 S HA 0.352 4.822 4.470 -0.000 0.000 0.244 112 S C 1.427 176.003 174.600 -0.040 0.000 1.291 112 S CA 0.075 58.259 58.200 -0.025 0.000 1.010 112 S CB 1.263 64.451 63.200 -0.021 0.000 1.255 112 S HN 0.333 nan 8.310 nan 0.000 0.492 113 A N 5.217 128.008 122.820 -0.047 0.000 1.944 113 A HA -0.169 4.151 4.320 -0.000 0.000 0.222 113 A C -0.405 177.104 177.584 -0.125 0.000 1.237 113 A CA 2.012 53.995 52.037 -0.089 0.000 0.668 113 A CB -1.914 17.017 19.000 -0.115 0.000 0.830 113 A HN 0.506 nan 8.150 nan 0.000 0.471 114 P HA -0.146 nan 4.420 nan 0.000 0.216 114 P C 1.459 178.714 177.300 -0.076 0.000 1.150 114 P CA 1.089 64.133 63.100 -0.094 0.000 0.843 114 P CB -0.118 31.559 31.700 -0.039 0.000 0.787 115 L N -1.451 119.739 121.223 -0.055 0.000 2.034 115 L HA -0.107 4.233 4.340 -0.000 0.000 0.203 115 L C 2.366 179.199 176.870 -0.061 0.000 1.074 115 L CA 1.100 55.913 54.840 -0.044 0.000 0.748 115 L CB -1.416 40.623 42.059 -0.034 0.000 0.905 115 L HN -0.202 nan 8.230 nan 0.000 0.439 116 V N 0.685 120.562 119.914 -0.062 0.000 2.363 116 V HA -0.391 3.729 4.120 -0.000 0.000 0.254 116 V C 2.680 178.724 176.094 -0.084 0.000 1.074 116 V CA 2.105 64.368 62.300 -0.062 0.000 1.069 116 V CB -1.092 30.700 31.823 -0.051 0.000 0.659 116 V HN 0.540 nan 8.190 nan 0.000 0.455 117 A N -1.546 121.204 122.820 -0.116 0.000 1.898 117 A HA -0.170 4.150 4.320 -0.000 0.000 0.214 117 A C 2.178 179.673 177.584 -0.148 0.000 1.183 117 A CA 1.308 53.252 52.037 -0.156 0.000 0.622 117 A CB -0.370 18.492 19.000 -0.230 0.000 0.824 117 A HN 0.565 nan 8.150 nan 0.000 0.444 118 Q N -0.809 118.923 119.800 -0.112 0.000 2.096 118 Q HA -0.242 4.098 4.340 -0.000 0.000 0.204 118 Q C 2.344 178.309 176.000 -0.057 0.000 0.982 118 Q CA 1.804 57.567 55.803 -0.066 0.000 0.850 118 Q CB -0.171 28.576 28.738 0.015 0.000 0.901 118 Q HN 0.555 nan 8.270 nan 0.000 0.422 119 R N 0.338 120.797 120.500 -0.068 0.000 2.097 119 R HA -0.175 4.165 4.340 -0.000 0.000 0.236 119 R C 2.024 178.258 176.300 -0.111 0.000 1.135 119 R CA 1.897 57.945 56.100 -0.087 0.000 0.934 119 R CB -0.893 29.356 30.300 -0.084 0.000 0.846 119 R HN 0.117 nan 8.270 nan 0.000 0.431 120 V N 0.889 120.743 119.914 -0.100 0.000 2.332 120 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 120 V C 2.413 178.450 176.094 -0.095 0.000 1.055 120 V CA 2.041 64.286 62.300 -0.091 0.000 1.038 120 V CB -1.123 30.657 31.823 -0.071 0.000 0.651 120 V HN 0.590 nan 8.190 nan 0.000 0.450 121 A N -0.371 122.381 122.820 -0.114 0.000 1.902 121 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 121 A C 2.143 179.672 177.584 -0.090 0.000 1.181 121 A CA 1.935 53.901 52.037 -0.120 0.000 0.623 121 A CB -0.435 18.463 19.000 -0.170 0.000 0.818 121 A HN 0.656 nan 8.150 nan 0.000 0.443 122 E N -0.232 119.919 120.200 -0.082 0.000 2.005 122 E HA -0.265 4.085 4.350 -0.000 0.000 0.198 122 E C 2.263 178.792 176.600 -0.119 0.000 1.010 122 E CA 1.502 57.859 56.400 -0.073 0.000 0.825 122 E CB -0.387 29.268 29.700 -0.075 0.000 0.769 122 E HN 0.706 nan 8.360 nan 0.000 0.456 123 Q N 0.345 120.011 119.800 -0.225 0.000 2.182 123 Q HA -0.245 4.095 4.340 -0.000 0.000 0.213 123 Q C 2.334 178.308 176.000 -0.043 0.000 1.000 123 Q CA 1.580 57.161 55.803 -0.369 0.000 0.889 123 Q CB -0.451 28.006 28.738 -0.467 0.000 0.932 123 Q HN 0.410 nan 8.270 nan 0.000 0.415 124 I N 0.420 120.988 120.570 -0.004 0.000 2.361 124 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 124 I C 1.942 178.093 176.117 0.056 0.000 1.133 124 I CA 1.185 62.523 61.300 0.063 0.000 1.413 124 I CB -0.191 37.828 38.000 0.032 0.000 1.073 124 I HN 0.235 nan 8.210 nan 0.000 0.424 125 E N 0.466 120.670 120.200 0.007 0.000 2.216 125 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 125 E C 1.898 178.521 176.600 0.038 0.000 0.988 125 E CA 0.464 56.860 56.400 -0.006 0.000 0.834 125 E CB 0.108 29.786 29.700 -0.036 0.000 0.772 125 E HN 0.360 nan 8.360 nan 0.000 0.479 126 R N 0.364 120.910 120.500 0.078 0.000 2.319 126 R HA 0.161 4.501 4.340 -0.000 0.000 0.204 126 R C -0.026 176.406 176.300 0.220 0.000 0.954 126 R CA 0.112 56.300 56.100 0.146 0.000 1.066 126 R CB 0.070 30.478 30.300 0.179 0.000 0.991 126 R HN 0.034 nan 8.270 nan 0.000 0.486 127 R N -1.075 119.540 120.500 0.192 0.000 3.654 127 R HA -0.167 4.173 4.340 -0.000 0.000 0.302 127 R C -0.643 175.781 176.300 0.207 0.000 1.166 127 R CA 0.209 56.415 56.100 0.177 0.000 0.810 127 R CB -2.065 28.306 30.300 0.119 0.000 1.323 127 R HN 0.062 nan 8.270 nan 0.000 0.478 128 F N 0.726 120.696 119.950 0.034 0.000 2.472 128 F HA 0.291 4.818 4.527 0.000 0.000 0.312 128 F C 1.494 177.315 175.800 0.033 0.000 1.256 128 F CA 0.362 58.380 58.000 0.029 0.000 1.275 128 F CB 0.365 39.378 39.000 0.021 0.000 1.228 128 F HN 0.155 nan 8.300 nan 0.000 0.567 129 A N 1.657 124.547 122.820 0.117 0.000 2.539 129 A HA 0.399 4.719 4.320 -0.000 0.000 0.306 129 A C 0.971 178.637 177.584 0.137 0.000 1.392 129 A CA -0.445 51.639 52.037 0.078 0.000 1.060 129 A CB -0.601 18.406 19.000 0.012 0.000 1.134 129 A HN 0.658 nan 8.150 nan 0.000 0.542 130 V N 3.604 123.592 119.914 0.124 0.000 2.250 130 V HA -0.361 3.759 4.120 -0.000 0.000 0.253 130 V C 2.678 178.830 176.094 0.097 0.000 1.065 130 V CA 2.755 65.122 62.300 0.111 0.000 1.039 130 V CB -0.939 30.941 31.823 0.095 0.000 0.647 130 V HN 1.004 nan 8.190 nan 0.000 0.446 131 R N -0.515 120.035 120.500 0.083 0.000 2.070 131 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 131 R C 2.644 178.992 176.300 0.080 0.000 1.137 131 R CA 1.844 57.991 56.100 0.079 0.000 0.945 131 R CB -0.316 30.023 30.300 0.065 0.000 0.845 131 R HN 0.392 nan 8.270 nan 0.000 0.430 132 R N -0.037 120.511 120.500 0.080 0.000 2.080 132 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 132 R C 2.168 178.530 176.300 0.103 0.000 1.137 132 R CA 1.579 57.729 56.100 0.083 0.000 0.943 132 R CB -0.441 29.905 30.300 0.077 0.000 0.846 132 R HN 0.334 nan 8.270 nan 0.000 0.431 133 A N 1.239 124.143 122.820 0.140 0.000 1.940 133 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 133 A C 2.156 179.782 177.584 0.069 0.000 1.190 133 A CA 1.965 54.079 52.037 0.128 0.000 0.647 133 A CB -0.658 18.421 19.000 0.132 0.000 0.821 133 A HN 0.388 nan 8.150 nan 0.000 0.457 134 I N -0.913 119.698 120.570 0.068 0.000 2.233 134 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 134 I C 2.444 178.594 176.117 0.056 0.000 1.093 134 I CA 1.645 62.977 61.300 0.053 0.000 1.380 134 I CB -0.419 37.619 38.000 0.063 0.000 1.067 134 I HN 0.282 nan 8.210 nan 0.000 0.413 135 K N 0.783 121.223 120.400 0.067 0.000 2.044 135 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 135 K C 2.162 178.794 176.600 0.054 0.000 1.049 135 K CA 1.694 58.020 56.287 0.064 0.000 0.927 135 K CB -0.306 32.231 32.500 0.062 0.000 0.713 135 K HN 0.435 nan 8.250 nan 0.000 0.443 136 Q N 0.349 120.182 119.800 0.055 0.000 1.993 136 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 136 Q C 2.396 178.416 176.000 0.033 0.000 0.984 136 Q CA 1.369 57.200 55.803 0.047 0.000 0.837 136 Q CB -0.354 28.420 28.738 0.059 0.000 0.902 136 Q HN 0.371 nan 8.270 nan 0.000 0.423 137 A N 0.951 123.786 122.820 0.026 0.000 1.870 137 A HA -0.245 4.075 4.320 -0.000 0.000 0.219 137 A C 2.428 180.022 177.584 0.017 0.000 1.224 137 A CA 2.223 54.266 52.037 0.010 0.000 0.650 137 A CB -1.300 17.700 19.000 -0.001 0.000 0.836 137 A HN 0.240 nan 8.150 nan 0.000 0.454 138 V N -0.050 119.879 119.914 0.026 0.000 2.317 138 V HA -0.349 3.771 4.120 -0.000 0.000 0.251 138 V C 2.778 178.891 176.094 0.033 0.000 1.065 138 V CA 2.314 64.633 62.300 0.032 0.000 1.049 138 V CB -0.917 30.931 31.823 0.041 0.000 0.651 138 V HN 0.571 nan 8.190 nan 0.000 0.450 139 Q N 0.025 119.845 119.800 0.033 0.000 2.002 139 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 139 Q C 2.469 178.483 176.000 0.023 0.000 0.988 139 Q CA 1.950 57.772 55.803 0.031 0.000 0.843 139 Q CB -0.375 28.383 28.738 0.032 0.000 0.908 139 Q HN 0.669 nan 8.270 nan 0.000 0.420 140 R N -0.223 120.288 120.500 0.018 0.000 2.113 140 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 140 R C 2.454 178.760 176.300 0.010 0.000 1.129 140 R CA 1.881 57.987 56.100 0.011 0.000 0.915 140 R CB -1.180 29.122 30.300 0.004 0.000 0.837 140 R HN 0.077 nan 8.270 nan 0.000 0.430 141 V N 1.302 121.222 119.914 0.010 0.000 2.277 141 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 141 V C 2.352 178.457 176.094 0.018 0.000 1.067 141 V CA 2.236 64.543 62.300 0.012 0.000 1.047 141 V CB -0.463 31.371 31.823 0.017 0.000 0.649 141 V HN 0.322 nan 8.190 nan 0.000 0.447 142 M N -0.577 119.038 119.600 0.025 0.000 2.319 142 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 142 M C 1.926 178.238 176.300 0.021 0.000 1.068 142 M CA 1.602 56.920 55.300 0.030 0.000 1.118 142 M CB -0.494 32.129 32.600 0.039 0.000 1.395 142 M HN 0.435 nan 8.290 nan 0.000 0.435 143 E N -0.585 119.626 120.200 0.017 0.000 2.028 143 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 143 E C 0.550 177.154 176.600 0.007 0.000 0.984 143 E CA 1.197 57.605 56.400 0.013 0.000 0.800 143 E CB -0.044 29.664 29.700 0.013 0.000 0.758 143 E HN 0.510 nan 8.360 nan 0.000 0.448 144 S N 0.358 116.061 115.700 0.004 0.000 3.864 144 S HA 0.403 4.873 4.470 -0.000 0.000 0.202 144 S C 0.632 175.229 174.600 -0.005 0.000 1.402 144 S CA -0.090 58.110 58.200 -0.001 0.000 1.072 144 S CB -0.372 62.827 63.200 -0.002 0.000 1.383 144 S HN 0.589 nan 8.310 nan 0.000 0.458 145 G N 0.881 109.679 108.800 -0.005 0.000 2.488 145 G HA2 0.312 4.272 3.960 -0.000 0.000 0.237 145 G HA3 0.312 4.272 3.960 -0.000 0.000 0.237 145 G C -0.029 174.862 174.900 -0.014 0.000 1.209 145 G CA -0.204 44.888 45.100 -0.013 0.000 0.929 145 G HN 2.217 nan 8.290 nan 0.000 0.578 146 A N -2.009 120.790 122.820 -0.036 0.000 2.436 146 A HA 0.176 4.496 4.320 -0.000 0.000 0.686 146 A C 0.715 178.274 177.584 -0.043 0.000 0.139 146 A CA 1.754 53.764 52.037 -0.045 0.000 0.025 146 A CB -1.066 17.935 19.000 0.001 0.000 3.974 146 A HN 1.690 nan 8.150 nan 0.000 0.548 147 K N 0.362 120.712 120.400 -0.084 0.000 2.354 147 K HA 0.384 4.704 4.320 -0.000 0.000 0.194 147 K C 0.891 177.622 176.600 0.218 0.000 1.038 147 K CA 0.859 57.147 56.287 0.001 0.000 1.052 147 K CB 0.883 33.257 32.500 -0.210 0.000 0.861 147 K HN 1.650 nan 8.250 nan 0.000 0.535 148 G N 0.136 109.073 108.800 0.229 0.000 2.523 148 G HA2 0.637 4.597 3.960 -0.000 0.000 0.291 148 G HA3 0.637 4.597 3.960 -0.000 0.000 0.291 148 G C -1.949 173.057 174.900 0.176 0.000 1.450 148 G CA -0.296 44.945 45.100 0.235 0.000 0.790 148 G HN 0.092 nan 8.290 nan 0.000 0.496 149 A N -0.093 122.798 122.820 0.118 0.000 2.583 149 A HA 0.896 5.216 4.320 -0.000 0.000 0.292 149 A C -1.186 176.417 177.584 0.033 0.000 1.045 149 A CA -0.356 51.737 52.037 0.094 0.000 0.672 149 A CB 2.000 21.045 19.000 0.075 0.000 1.283 149 A HN 1.219 nan 8.150 nan 0.000 0.419 150 K N 0.616 121.032 120.400 0.026 0.000 2.562 150 K HA 0.675 4.995 4.320 -0.000 0.000 0.267 150 K C -2.039 174.555 176.600 -0.010 0.000 0.938 150 K CA -0.507 55.728 56.287 -0.086 0.000 0.840 150 K CB 2.289 34.602 32.500 -0.311 0.000 1.390 150 K HN 0.828 nan 8.250 nan 0.000 0.428 151 V N 3.982 123.853 119.914 -0.071 0.000 2.925 151 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 151 V C -0.773 175.279 176.094 -0.070 0.000 1.104 151 V CA -0.829 61.458 62.300 -0.020 0.000 0.954 151 V CB 1.981 33.800 31.823 -0.006 0.000 1.022 151 V HN 0.686 nan 8.190 nan 0.000 0.427 152 I N 3.141 123.701 120.570 -0.017 0.000 2.531 152 I HA 0.391 4.561 4.170 -0.000 0.000 0.283 152 I C -0.791 175.350 176.117 0.040 0.000 1.083 152 I CA -0.578 60.714 61.300 -0.013 0.000 1.071 152 I CB 2.000 39.986 38.000 -0.023 0.000 1.210 152 I HN 0.274 nan 8.210 nan 0.000 0.450 153 V N 4.926 124.870 119.914 0.050 0.000 2.567 153 V HA 0.289 4.409 4.120 -0.000 0.000 0.289 153 V C 0.920 177.066 176.094 0.088 0.000 1.049 153 V CA -0.160 62.176 62.300 0.059 0.000 0.969 153 V CB 1.723 33.580 31.823 0.057 0.000 0.995 153 V HN 0.957 nan 8.190 nan 0.000 0.471 154 S N 4.394 120.154 115.700 0.100 0.000 2.106 154 S HA 0.320 4.790 4.470 -0.000 0.000 0.185 154 S C 0.582 175.242 174.600 0.100 0.000 1.399 154 S CA 0.290 58.556 58.200 0.110 0.000 1.494 154 S CB -0.255 63.021 63.200 0.128 0.000 0.576 154 S HN 1.121 nan 8.310 nan 0.000 0.391 155 G N -2.082 106.779 108.800 0.101 0.000 2.473 155 G HA2 0.602 4.562 3.960 -0.000 0.000 0.321 155 G HA3 0.602 4.562 3.960 -0.000 0.000 0.321 155 G C -0.459 174.504 174.900 0.105 0.000 1.200 155 G CA -1.060 44.093 45.100 0.088 0.000 0.963 155 G HN 0.627 nan 8.290 nan 0.000 0.483 156 R N -0.709 119.826 120.500 0.059 0.000 3.647 156 R HA -0.137 4.203 4.340 -0.000 0.000 0.364 156 R C 0.247 176.528 176.300 -0.032 0.000 1.114 156 R CA 0.061 56.159 56.100 -0.003 0.000 0.896 156 R CB -1.995 28.377 30.300 0.121 0.000 1.558 156 R HN 0.592 nan 8.270 nan 0.000 0.497 157 I N 1.044 121.625 120.570 0.019 0.000 2.845 157 I HA -0.104 4.066 4.170 -0.000 0.000 0.296 157 I C 1.756 177.855 176.117 -0.029 0.000 1.216 157 I CA 1.940 63.263 61.300 0.038 0.000 1.438 157 I CB 0.307 38.335 38.000 0.047 0.000 1.342 157 I HN 0.571 nan 8.210 nan 0.000 0.577 158 G N 4.450 113.260 108.800 0.016 0.000 2.186 158 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.266 158 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.266 158 G C 1.002 175.805 174.900 -0.161 0.000 0.982 158 G CA 0.506 45.594 45.100 -0.019 0.000 0.670 158 G HN 1.701 nan 8.290 nan 0.000 0.533 159 G N -1.521 106.991 108.800 -0.479 0.000 2.157 159 G HA2 0.215 4.175 3.960 -0.000 0.000 0.239 159 G HA3 0.215 4.175 3.960 -0.000 0.000 0.239 159 G C 0.910 175.436 174.900 -0.624 0.000 0.982 159 G CA 1.022 45.464 45.100 -1.098 0.000 0.650 159 G HN 2.314 nan 8.290 nan 0.000 0.527 160 A N 0.042 122.652 122.820 -0.351 0.000 2.587 160 A HA 0.443 4.763 4.320 -0.000 0.000 0.233 160 A C 1.198 178.678 177.584 -0.173 0.000 1.049 160 A CA 1.572 53.495 52.037 -0.190 0.000 0.754 160 A CB 0.161 19.097 19.000 -0.107 0.000 0.977 160 A HN 0.702 nan 8.150 nan 0.000 0.509 161 E N 0.289 120.426 120.200 -0.104 0.000 2.216 161 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 161 E C 0.032 176.611 176.600 -0.036 0.000 0.988 161 E CA 0.659 57.021 56.400 -0.064 0.000 0.834 161 E CB 0.104 29.780 29.700 -0.041 0.000 0.772 161 E HN 0.672 nan 8.360 nan 0.000 0.479 162 Q N 0.661 120.441 119.800 -0.034 0.000 2.400 162 Q HA 0.355 4.695 4.340 -0.000 0.000 0.255 162 Q C -0.881 175.115 176.000 -0.006 0.000 1.008 162 Q CA -0.331 55.464 55.803 -0.013 0.000 0.841 162 Q CB 1.535 30.268 28.738 -0.009 0.000 1.220 162 Q HN 0.221 nan 8.270 nan 0.000 0.474 163 A N 4.007 126.833 122.820 0.010 0.000 2.555 163 A HA 0.243 4.563 4.320 -0.000 0.000 0.233 163 A C 0.249 177.852 177.584 0.032 0.000 1.060 163 A CA 0.514 52.568 52.037 0.028 0.000 0.759 163 A CB 0.411 19.438 19.000 0.045 0.000 0.995 163 A HN 0.756 nan 8.150 nan 0.000 0.506 164 R N -0.214 120.313 120.500 0.044 0.000 3.041 164 R HA 0.765 5.105 4.340 -0.000 0.000 0.254 164 R C -1.414 174.932 176.300 0.076 0.000 1.244 164 R CA -0.844 55.287 56.100 0.052 0.000 1.023 164 R CB 1.504 31.830 30.300 0.042 0.000 1.332 164 R HN 0.544 nan 8.270 nan 0.000 0.463 165 T N 1.246 115.857 114.554 0.095 0.000 3.187 165 T HA 0.163 4.513 4.350 -0.000 0.000 0.328 165 T C -1.371 173.433 174.700 0.175 0.000 0.951 165 T CA -0.541 61.636 62.100 0.128 0.000 1.049 165 T CB 1.440 70.392 68.868 0.141 0.000 1.015 165 T HN 0.335 nan 8.240 nan 0.000 0.461 166 E N 1.602 121.895 120.200 0.156 0.000 2.331 166 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 166 E C -0.456 176.292 176.600 0.246 0.000 1.036 166 E CA -0.264 56.248 56.400 0.186 0.000 0.864 166 E CB 0.709 30.486 29.700 0.128 0.000 1.035 166 E HN 0.524 nan 8.360 nan 0.000 0.408 167 W N 2.851 124.166 121.300 0.024 0.000 1.915 167 W HA 0.609 5.269 4.660 -0.000 0.000 0.645 167 W C -0.151 176.381 176.519 0.021 0.000 1.464 167 W CA 0.913 58.269 57.345 0.019 0.000 0.979 167 W CB -0.335 29.130 29.460 0.007 0.000 3.499 167 W HN 0.626 nan 8.180 nan 0.000 0.750 168 A N 0.103 123.195 122.820 0.452 0.000 2.435 168 A HA 0.400 4.720 4.320 -0.000 0.000 0.686 168 A C -0.729 176.915 177.584 0.100 0.000 0.138 168 A CA -0.299 51.888 52.037 0.250 0.000 0.024 168 A CB -1.737 17.345 19.000 0.137 0.000 3.974 168 A HN 1.807 nan 8.150 nan 0.000 0.548 169 A N 2.970 125.883 122.820 0.154 0.000 2.582 169 A HA 0.765 5.085 4.320 -0.000 0.000 0.297 169 A C -0.760 176.883 177.584 0.099 0.000 1.059 169 A CA 0.062 52.132 52.037 0.054 0.000 0.705 169 A CB 1.050 20.008 19.000 -0.071 0.000 1.279 169 A HN 1.428 nan 8.150 nan 0.000 0.404 170 Q N 0.383 120.225 119.800 0.069 0.000 2.458 170 Q HA 0.690 5.030 4.340 -0.000 0.000 0.282 170 Q C 0.652 176.700 176.000 0.080 0.000 1.106 170 Q CA -0.382 55.467 55.803 0.076 0.000 0.814 170 Q CB 2.128 30.906 28.738 0.067 0.000 1.425 170 Q HN 2.346 nan 8.270 nan 0.000 0.437 171 G N 1.160 110.010 108.800 0.082 0.000 2.578 171 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.275 171 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.275 171 G C -0.686 174.273 174.900 0.099 0.000 1.271 171 G CA -0.279 44.882 45.100 0.102 0.000 0.941 171 G HN 0.539 nan 8.290 nan 0.000 0.564 172 R N -0.962 119.625 120.500 0.146 0.000 2.474 172 R HA 0.569 4.909 4.340 -0.000 0.000 0.295 172 R C -0.676 175.603 176.300 -0.036 0.000 0.980 172 R CA -0.543 55.580 56.100 0.039 0.000 0.934 172 R CB 2.014 32.317 30.300 0.005 0.000 1.101 172 R HN 0.472 nan 8.270 nan 0.000 0.469 173 V N 3.332 123.149 119.914 -0.162 0.000 2.703 173 V HA 0.130 4.250 4.120 -0.000 0.000 0.290 173 V C -2.189 173.772 176.094 -0.222 0.000 1.035 173 V CA -1.125 61.068 62.300 -0.178 0.000 1.185 173 V CB 1.094 32.855 31.823 -0.105 0.000 1.178 173 V HN 0.747 nan 8.190 nan 0.000 0.562 174 P HA 0.239 nan 4.420 nan 0.000 0.274 174 P C 0.758 177.999 177.300 -0.099 0.000 1.291 174 P CA 0.145 63.122 63.100 -0.205 0.000 0.815 174 P CB 1.398 32.935 31.700 -0.271 0.000 0.897 175 L N 2.504 123.726 121.223 -0.002 0.000 2.209 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 175 L C 1.974 178.873 176.870 0.049 0.000 1.094 175 L CA 0.926 55.787 54.840 0.034 0.000 0.790 175 L CB -0.837 41.218 42.059 -0.006 0.000 0.932 175 L HN 0.393 nan 8.230 nan 0.000 0.447 176 H N -1.060 117.988 119.070 -0.036 0.000 2.545 176 H HA -0.059 4.497 4.556 -0.000 0.000 0.282 176 H C 0.978 176.359 175.328 0.087 0.000 1.020 176 H CA 0.556 56.598 56.048 -0.011 0.000 1.243 176 H CB -0.063 29.677 29.762 -0.036 0.000 1.377 176 H HN 0.026 nan 8.280 nan 0.000 0.581 177 T N 1.092 115.744 114.554 0.164 0.000 2.875 177 T HA 0.128 4.478 4.350 -0.000 0.000 0.307 177 T C -0.027 174.760 174.700 0.145 0.000 1.013 177 T CA -0.800 61.374 62.100 0.123 0.000 0.970 177 T CB -0.473 68.419 68.868 0.040 0.000 0.986 177 T HN 0.094 nan 8.240 nan 0.000 0.536 178 L N 6.955 128.275 121.223 0.162 0.000 2.451 178 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 178 L C 1.149 178.008 176.870 -0.018 0.000 1.258 178 L CA 0.678 55.530 54.840 0.020 0.000 1.132 178 L CB -0.835 41.149 42.059 -0.125 0.000 1.361 178 L HN 0.819 nan 8.230 nan 0.000 0.438 179 R N 2.376 122.890 120.500 0.022 0.000 2.578 179 R HA -0.011 4.329 4.340 -0.000 0.000 0.032 179 R C 0.395 176.762 176.300 0.112 0.000 0.499 179 R CA 0.798 56.921 56.100 0.040 0.000 0.761 179 R CB -1.229 29.093 30.300 0.036 0.000 0.813 179 R HN 0.469 nan 8.270 nan 0.000 0.593 180 A N 1.414 124.325 122.820 0.151 0.000 1.970 180 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 180 A C 0.774 178.582 177.584 0.372 0.000 1.170 180 A CA 1.254 53.483 52.037 0.319 0.000 0.645 180 A CB -0.237 18.854 19.000 0.150 0.000 0.816 180 A HN 0.604 nan 8.150 nan 0.000 0.447 181 N N -1.027 117.799 118.700 0.211 0.000 2.469 181 N HA -0.140 4.600 4.740 -0.000 0.000 0.283 181 N C -1.050 174.596 175.510 0.227 0.000 1.326 181 N CA 0.634 53.776 53.050 0.153 0.000 0.646 181 N CB -1.728 36.815 38.487 0.094 0.000 0.894 181 N HN 0.424 nan 8.380 nan 0.000 0.533 182 I N 1.446 122.145 120.570 0.215 0.000 2.439 182 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 182 I C 0.304 176.530 176.117 0.181 0.000 1.021 182 I CA -0.981 60.471 61.300 0.254 0.000 1.091 182 I CB 1.384 39.562 38.000 0.296 0.000 1.242 182 I HN 0.338 nan 8.210 nan 0.000 0.439 183 D N 5.271 125.754 120.400 0.138 0.000 2.382 183 D HA 0.098 4.738 4.640 -0.000 0.000 0.240 183 D C -1.336 175.021 176.300 0.095 0.000 1.146 183 D CA 0.675 54.730 54.000 0.092 0.000 0.897 183 D CB 0.831 41.655 40.800 0.041 0.000 1.197 183 D HN 0.364 nan 8.370 nan 0.000 0.432 184 Y N 0.790 121.042 120.300 -0.081 0.000 2.457 184 Y HA 0.574 5.124 4.550 -0.000 0.000 0.343 184 Y C -0.624 175.192 175.900 -0.140 0.000 0.994 184 Y CA -0.524 57.437 58.100 -0.231 0.000 1.031 184 Y CB 1.983 40.265 38.460 -0.296 0.000 1.246 184 Y HN 0.404 nan 8.280 nan 0.000 0.449 185 G N 4.546 112.764 108.800 -0.969 0.000 2.719 185 G HA2 0.485 4.445 3.960 -0.000 0.000 0.298 185 G HA3 0.485 4.445 3.960 -0.000 0.000 0.298 185 G C -2.605 171.906 174.900 -0.649 0.000 1.411 185 G CA -0.669 44.091 45.100 -0.566 0.000 0.991 185 G HN 0.588 nan 8.290 nan 0.000 0.509 186 F N 1.514 121.211 119.950 -0.422 0.000 2.575 186 F HA 0.859 5.386 4.527 -0.000 0.000 0.330 186 F C -0.180 175.538 175.800 -0.135 0.000 1.056 186 F CA -0.934 56.907 58.000 -0.264 0.000 0.964 186 F CB 2.459 41.409 39.000 -0.083 0.000 1.258 186 F HN 0.808 nan 8.300 nan 0.000 0.484 187 A N 4.893 126.878 122.820 -1.392 0.000 2.456 187 A HA 0.484 4.804 4.320 -0.000 0.000 0.288 187 A C -2.197 174.685 177.584 -1.171 0.000 1.042 187 A CA -0.592 50.908 52.037 -0.894 0.000 0.738 187 A CB 1.116 19.834 19.000 -0.470 0.000 1.266 187 A HN 0.760 nan 8.150 nan 0.000 0.407 188 L N 3.678 124.528 121.223 -0.621 0.000 2.356 188 L HA 0.522 4.862 4.340 -0.000 0.000 0.282 188 L C 0.602 177.362 176.870 -0.184 0.000 1.132 188 L CA 0.122 54.811 54.840 -0.252 0.000 0.923 188 L CB 0.088 42.199 42.059 0.086 0.000 1.278 188 L HN 0.865 nan 8.230 nan 0.000 0.436 189 A N 6.675 129.382 122.820 -0.188 0.000 2.457 189 A HA 0.327 4.647 4.320 -0.000 0.000 0.298 189 A C 0.690 178.218 177.584 -0.094 0.000 1.288 189 A CA -0.342 51.616 52.037 -0.131 0.000 0.956 189 A CB -0.051 18.884 19.000 -0.109 0.000 1.135 189 A HN 0.807 nan 8.150 nan 0.000 0.535 190 R N 1.045 121.484 120.500 -0.101 0.000 2.738 190 R HA 0.613 4.953 4.340 -0.000 0.000 0.275 190 R C -0.088 176.122 176.300 -0.150 0.000 1.121 190 R CA 0.162 56.201 56.100 -0.101 0.000 1.207 190 R CB 0.514 30.759 30.300 -0.091 0.000 1.141 190 R HN 0.651 nan 8.270 nan 0.000 0.571 191 T N -1.406 113.025 114.554 -0.204 0.000 2.700 191 T HA 0.076 4.426 4.350 -0.000 0.000 0.307 191 T C 0.437 174.926 174.700 -0.351 0.000 1.580 191 T CA -0.646 61.242 62.100 -0.354 0.000 0.992 191 T CB 1.497 69.965 68.868 -0.668 0.000 1.577 191 T HN 0.670 nan 8.240 nan 0.000 0.496 192 T N 0.619 114.934 114.554 -0.398 0.000 3.023 192 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 192 T C 1.395 176.018 174.700 -0.128 0.000 1.093 192 T CA 1.293 63.274 62.100 -0.197 0.000 1.129 192 T CB -0.343 68.478 68.868 -0.078 0.000 0.899 192 T HN 0.733 nan 8.240 nan 0.000 0.491 193 Y N 0.356 120.665 120.300 0.015 0.000 2.445 193 Y HA 0.683 5.233 4.550 -0.000 0.000 0.247 193 Y C 0.824 176.734 175.900 0.017 0.000 1.129 193 Y CA -0.949 57.160 58.100 0.016 0.000 1.251 193 Y CB 0.077 38.547 38.460 0.017 0.000 1.176 193 Y HN 0.252 nan 8.280 nan 0.000 0.522 194 G N -0.153 108.600 108.800 -0.078 0.000 2.344 194 G HA2 0.375 4.335 3.960 -0.000 0.000 0.282 194 G HA3 0.375 4.335 3.960 -0.000 0.000 0.282 194 G C -2.046 172.829 174.900 -0.041 0.000 1.281 194 G CA -0.366 44.757 45.100 0.039 0.000 0.877 194 G HN 0.096 nan 8.290 nan 0.000 0.494 195 V N 0.785 120.723 119.914 0.039 0.000 2.667 195 V HA 0.761 4.881 4.120 -0.000 0.000 0.308 195 V C -0.402 175.737 176.094 0.076 0.000 1.048 195 V CA -0.828 61.490 62.300 0.031 0.000 0.928 195 V CB 1.678 33.531 31.823 0.051 0.000 1.004 195 V HN 0.631 nan 8.190 nan 0.000 0.444 196 L N 3.525 124.781 121.223 0.054 0.000 2.415 196 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 196 L C 0.557 177.457 176.870 0.050 0.000 0.984 196 L CA 0.100 54.985 54.840 0.074 0.000 0.853 196 L CB 1.226 43.326 42.059 0.068 0.000 1.215 196 L HN 0.855 nan 8.230 nan 0.000 0.419 197 G N 2.661 111.547 108.800 0.143 0.000 2.442 197 G HA2 0.459 4.419 3.960 -0.000 0.000 0.249 197 G HA3 0.459 4.419 3.960 -0.000 0.000 0.249 197 G C -0.435 174.491 174.900 0.044 0.000 1.263 197 G CA -0.116 45.121 45.100 0.229 0.000 0.846 197 G HN 0.297 nan 8.290 nan 0.000 0.555 198 V N 2.183 121.941 119.914 -0.260 0.000 2.638 198 V HA 0.512 4.632 4.120 -0.000 0.000 0.306 198 V C -0.250 175.734 176.094 -0.183 0.000 1.052 198 V CA -0.914 61.272 62.300 -0.191 0.000 0.885 198 V CB 1.922 33.591 31.823 -0.257 0.000 0.999 198 V HN 0.790 nan 8.190 nan 0.000 0.424 199 K N 2.708 123.089 120.400 -0.031 0.000 2.371 199 K HA 0.912 5.232 4.320 -0.000 0.000 0.251 199 K C -0.825 175.699 176.600 -0.126 0.000 0.934 199 K CA -0.630 55.605 56.287 -0.087 0.000 0.798 199 K CB 2.827 35.405 32.500 0.131 0.000 1.204 199 K HN 0.834 nan 8.250 nan 0.000 0.427 200 A N 2.293 124.900 122.820 -0.355 0.000 2.414 200 A HA 0.729 5.049 4.320 -0.000 0.000 0.306 200 A C -1.822 175.616 177.584 -0.244 0.000 1.054 200 A CA -0.639 51.305 52.037 -0.156 0.000 0.724 200 A CB 0.759 19.666 19.000 -0.155 0.000 1.267 200 A HN 0.599 nan 8.150 nan 0.000 0.418 201 Y N 0.546 120.807 120.300 -0.064 0.000 2.442 201 Y HA 0.696 5.246 4.550 -0.000 0.000 0.344 201 Y C -0.248 175.674 175.900 0.037 0.000 0.976 201 Y CA -1.023 57.091 58.100 0.024 0.000 1.040 201 Y CB 1.991 40.480 38.460 0.049 0.000 1.228 201 Y HN 0.526 nan 8.280 nan 0.000 0.451 202 I N 3.813 124.513 120.570 0.216 0.000 2.512 202 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 202 I C -1.387 174.869 176.117 0.231 0.000 1.069 202 I CA -0.747 60.655 61.300 0.171 0.000 1.056 202 I CB 1.760 39.810 38.000 0.083 0.000 1.229 202 I HN 0.396 nan 8.210 nan 0.000 0.429 203 F N 8.974 128.967 119.950 0.070 0.000 2.410 203 F HA 0.758 5.285 4.527 -0.000 0.000 0.349 203 F C -1.008 174.818 175.800 0.043 0.000 1.117 203 F CA -1.179 56.858 58.000 0.061 0.000 1.104 203 F CB 0.977 40.011 39.000 0.057 0.000 1.122 203 F HN 0.268 nan 8.300 nan 0.000 0.483 204 L N 3.886 124.800 121.223 -0.515 0.000 2.505 204 L HA 0.877 5.217 4.340 -0.000 0.000 0.266 204 L C -0.209 176.356 176.870 -0.508 0.000 0.954 204 L CA -0.923 53.615 54.840 -0.503 0.000 0.852 204 L CB 1.246 43.190 42.059 -0.191 0.000 1.282 204 L HN 1.005 nan 8.230 nan 0.000 0.403 205 G N 0.940 109.441 108.800 -0.498 0.000 3.344 205 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.677 205 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.677 205 G C -0.028 174.785 174.900 -0.144 0.000 1.155 205 G CA 0.558 45.502 45.100 -0.261 0.000 1.137 205 G HN 1.125 nan 8.290 nan 0.000 0.571 206 E N 0.725 120.927 120.200 0.005 0.000 2.275 206 E HA 0.266 4.616 4.350 -0.000 0.000 0.239 206 E C 1.697 178.358 176.600 0.102 0.000 0.897 206 E CA 0.157 56.660 56.400 0.172 0.000 1.044 206 E CB 0.139 29.986 29.700 0.246 0.000 1.416 206 E HN 0.587 nan 8.360 nan 0.000 0.513 207 V N 0.926 120.885 119.914 0.076 0.000 3.393 207 V HA 0.129 4.249 4.120 -0.000 0.000 0.296 207 V C 0.906 177.021 176.094 0.035 0.000 1.204 207 V CA 1.682 64.012 62.300 0.050 0.000 1.323 207 V CB -0.066 31.780 31.823 0.037 0.000 1.017 207 V HN 0.521 nan 8.190 nan 0.000 0.511 208 I N 0.000 120.586 120.570 0.027 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