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 3bjl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVLTQPPSAS GTPGQRVTIS cSGSSSNIGE NSVTWYQHLS GTAPKLLIYE DATA SEQUENCE DNSRASGVSD RFSASKSGTS ASLAISGLQP EDETDYYcAA WDDSLDVAVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.585 174.600 -0.024 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 V N 2.227 122.138 119.914 -0.005 0.000 3.336 3 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 3 V C -0.395 175.694 176.094 -0.007 0.000 1.088 3 V CA -0.908 61.397 62.300 0.009 0.000 1.033 3 V CB 0.918 32.773 31.823 0.055 0.000 1.181 3 V HN 0.707 nan 8.190 nan 0.000 0.449 4 L N 1.571 122.793 121.223 -0.001 0.000 2.282 4 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 4 L C 0.195 177.073 176.870 0.013 0.000 1.033 4 L CA -0.349 54.482 54.840 -0.014 0.000 0.807 4 L CB 1.659 43.690 42.059 -0.046 0.000 1.209 4 L HN 0.830 nan 8.230 nan 0.000 0.423 5 T N 2.174 116.736 114.554 0.012 0.000 2.832 5 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 5 T C -0.238 174.481 174.700 0.031 0.000 0.968 5 T CA -0.627 61.486 62.100 0.022 0.000 1.107 5 T CB 1.043 69.921 68.868 0.016 0.000 0.916 5 T HN 0.512 nan 8.240 nan 0.000 0.517 6 Q N 2.222 122.042 119.800 0.033 0.000 2.379 6 Q HA 0.396 4.736 4.340 -0.000 0.000 0.278 6 Q C -2.638 173.376 176.000 0.024 0.000 1.068 6 Q CA -2.372 53.457 55.803 0.044 0.000 0.816 6 Q CB 2.554 31.323 28.738 0.053 0.000 1.387 6 Q HN 0.430 nan 8.270 nan 0.000 0.413 7 P HA 0.027 nan 4.420 nan 0.000 0.269 7 P C -2.369 174.928 177.300 -0.006 0.000 1.215 7 P CA -1.021 62.077 63.100 -0.003 0.000 0.780 7 P CB 0.635 32.326 31.700 -0.015 0.000 0.898 8 P HA -0.099 nan 4.420 nan 0.000 0.215 8 P C 0.567 177.863 177.300 -0.007 0.000 1.157 8 P CA 1.659 64.756 63.100 -0.006 0.000 0.863 8 P CB 0.085 31.783 31.700 -0.004 0.000 0.787 9 S N -2.133 113.550 115.700 -0.027 0.000 2.569 9 S HA 0.796 5.265 4.470 -0.000 0.000 0.280 9 S C -1.271 173.285 174.600 -0.074 0.000 1.111 9 S CA -0.608 57.566 58.200 -0.043 0.000 0.887 9 S CB 2.062 65.234 63.200 -0.047 0.000 1.095 9 S HN 0.118 nan 8.310 nan 0.000 0.476 10 A N 1.379 124.156 122.820 -0.072 0.000 2.539 10 A HA 1.011 5.331 4.320 -0.000 0.000 0.296 10 A C -0.282 177.245 177.584 -0.096 0.000 1.073 10 A CA -0.236 51.746 52.037 -0.092 0.000 0.700 10 A CB 1.319 20.264 19.000 -0.092 0.000 1.296 10 A HN 2.457 nan 8.150 nan 0.000 0.405 11 S N -0.777 114.863 115.700 -0.099 0.000 2.707 11 S HA 0.779 5.249 4.470 -0.000 0.000 0.270 11 S C -0.402 174.156 174.600 -0.071 0.000 1.031 11 S CA -0.055 58.094 58.200 -0.085 0.000 0.866 11 S CB 0.332 63.473 63.200 -0.099 0.000 1.114 11 S HN 2.658 nan 8.310 nan 0.000 0.465 12 G N 0.289 109.060 108.800 -0.049 0.000 2.495 12 G HA2 0.673 4.632 3.960 -0.000 0.000 0.294 12 G HA3 0.673 4.632 3.960 -0.000 0.000 0.294 12 G C -0.396 174.500 174.900 -0.006 0.000 1.397 12 G CA 0.131 45.214 45.100 -0.029 0.000 0.790 12 G HN 1.741 nan 8.290 nan 0.000 0.486 13 T N 0.227 114.784 114.554 0.004 0.000 2.855 13 T HA 0.505 4.855 4.350 -0.000 0.000 0.314 13 T C -2.040 172.660 174.700 -0.000 0.000 1.077 13 T CA -0.794 61.315 62.100 0.015 0.000 1.095 13 T CB 1.121 69.999 68.868 0.015 0.000 0.987 13 T HN 0.445 nan 8.240 nan 0.000 0.546 14 P HA 0.120 nan 4.420 nan 0.000 0.266 14 P C 1.302 178.592 177.300 -0.016 0.000 1.186 14 P CA 1.060 64.159 63.100 -0.002 0.000 0.767 14 P CB -0.074 31.631 31.700 0.008 0.000 0.820 15 G N 1.014 109.798 108.800 -0.027 0.000 2.562 15 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.241 15 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.241 15 G C 0.476 175.344 174.900 -0.052 0.000 1.120 15 G CA 0.754 45.831 45.100 -0.037 0.000 0.673 15 G HN 0.816 nan 8.290 nan 0.000 0.519 16 Q N 0.831 120.603 119.800 -0.046 0.000 2.379 16 Q HA 0.190 4.529 4.340 -0.000 0.000 0.320 16 Q C 0.436 176.386 176.000 -0.083 0.000 1.153 16 Q CA 0.162 55.931 55.803 -0.056 0.000 0.993 16 Q CB 0.293 29.005 28.738 -0.044 0.000 1.265 16 Q HN 0.391 nan 8.270 nan 0.000 0.423 17 R N 3.021 123.470 120.500 -0.086 0.000 2.215 17 R HA 0.290 4.629 4.340 -0.000 0.000 0.336 17 R C -1.040 175.190 176.300 -0.116 0.000 0.996 17 R CA -0.194 55.840 56.100 -0.111 0.000 0.847 17 R CB 0.509 30.751 30.300 -0.096 0.000 1.127 17 R HN 0.530 nan 8.270 nan 0.000 0.465 18 V N 1.334 121.158 119.914 -0.150 0.000 2.919 18 V HA 0.847 4.967 4.120 -0.000 0.000 0.316 18 V C -0.615 175.364 176.094 -0.192 0.000 1.077 18 V CA -0.420 61.787 62.300 -0.156 0.000 0.977 18 V CB 2.216 33.947 31.823 -0.153 0.000 1.039 18 V HN 0.842 nan 8.190 nan 0.000 0.441 19 T N 2.121 116.571 114.554 -0.174 0.000 3.237 19 T HA 0.619 4.969 4.350 -0.000 0.000 0.319 19 T C -1.168 173.438 174.700 -0.157 0.000 1.037 19 T CA -0.398 61.587 62.100 -0.190 0.000 1.048 19 T CB 0.918 69.701 68.868 -0.142 0.000 1.081 19 T HN 0.769 nan 8.240 nan 0.000 0.455 20 I N 4.533 124.989 120.570 -0.189 0.000 2.312 20 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 20 I C 1.085 177.218 176.117 0.027 0.000 1.031 20 I CA -0.063 61.187 61.300 -0.083 0.000 1.293 20 I CB 0.955 38.916 38.000 -0.065 0.000 1.403 20 I HN 0.864 nan 8.210 nan 0.000 0.484 21 S N 4.782 120.538 115.700 0.094 0.000 2.713 21 S HA 0.748 5.218 4.470 -0.000 0.000 0.283 21 S C -0.302 174.457 174.600 0.266 0.000 1.161 21 S CA -0.754 57.548 58.200 0.171 0.000 0.999 21 S CB 1.870 65.119 63.200 0.082 0.000 1.039 21 S HN 0.790 nan 8.310 nan 0.000 0.548 22 c N 1.807 120.557 118.600 0.250 0.000 2.705 22 c HA 0.696 5.266 4.570 -0.000 0.000 0.369 22 c C -0.821 173.313 174.090 0.073 0.000 1.069 22 c CA -0.327 56.089 56.329 0.145 0.000 1.260 22 c CB 0.129 42.691 42.510 0.087 0.000 1.764 22 c HN 0.901 nan 8.230 nan 0.000 0.469 23 S N 3.880 119.604 115.700 0.041 0.000 2.475 23 S HA 0.883 5.353 4.470 -0.000 0.000 0.298 23 S C 0.447 175.048 174.600 0.002 0.000 1.119 23 S CA -0.038 58.176 58.200 0.024 0.000 1.085 23 S CB 1.785 64.999 63.200 0.024 0.000 1.028 23 S HN 1.235 nan 8.310 nan 0.000 0.489 24 G N 1.424 110.222 108.800 -0.003 0.000 3.252 24 G HA2 0.733 4.693 3.960 -0.000 0.000 0.181 24 G HA3 0.733 4.693 3.960 -0.000 0.000 0.181 24 G C -0.646 174.247 174.900 -0.011 0.000 1.187 24 G CA -0.561 44.529 45.100 -0.018 0.000 0.886 24 G HN 0.636 nan 8.290 nan 0.000 0.615 25 S N -1.485 114.205 115.700 -0.016 0.000 2.823 25 S HA 0.480 4.950 4.470 -0.000 0.000 0.316 25 S C 1.625 176.222 174.600 -0.006 0.000 1.116 25 S CA 0.118 58.311 58.200 -0.012 0.000 0.911 25 S CB 1.540 64.728 63.200 -0.020 0.000 1.276 25 S HN 0.658 nan 8.310 nan 0.000 0.565 26 S N 1.103 116.800 115.700 -0.004 0.000 2.357 26 S HA -0.052 4.417 4.470 -0.000 0.000 0.221 26 S C 1.656 176.258 174.600 0.003 0.000 1.031 26 S CA 1.094 59.294 58.200 0.001 0.000 0.982 26 S CB -0.485 62.716 63.200 0.001 0.000 0.853 26 S HN 0.468 nan 8.310 nan 0.000 0.458 27 S N 2.295 117.992 115.700 -0.005 0.000 2.522 27 S HA 0.064 4.534 4.470 -0.000 0.000 0.227 27 S C 1.299 175.897 174.600 -0.003 0.000 0.986 27 S CA 0.897 59.094 58.200 -0.004 0.000 0.929 27 S CB -0.252 62.939 63.200 -0.016 0.000 0.769 27 S HN 0.792 nan 8.310 nan 0.000 0.529 28 N N 0.936 119.628 118.700 -0.014 0.000 3.189 28 N HA 0.227 4.966 4.740 -0.000 0.000 0.204 28 N C 1.260 176.769 175.510 -0.001 0.000 1.231 28 N CA -0.257 52.783 53.050 -0.017 0.000 1.130 28 N CB -0.687 37.759 38.487 -0.068 0.000 1.393 28 N HN -0.012 nan 8.380 nan 0.000 0.540 29 I N 1.224 121.784 120.570 -0.017 0.000 2.087 29 I HA -0.147 4.023 4.170 -0.000 0.000 0.240 29 I C 1.518 177.645 176.117 0.016 0.000 1.054 29 I CA 1.985 63.282 61.300 -0.005 0.000 1.311 29 I CB -1.738 36.257 38.000 -0.008 0.000 1.024 29 I HN 0.502 nan 8.210 nan 0.000 0.402 30 G N 0.329 109.138 108.800 0.015 0.000 3.471 30 G HA2 0.135 4.095 3.960 -0.000 0.000 0.254 30 G HA3 0.135 4.095 3.960 -0.000 0.000 0.254 30 G C 0.851 175.765 174.900 0.023 0.000 1.199 30 G CA 0.048 45.160 45.100 0.021 0.000 1.683 30 G HN 0.564 nan 8.290 nan 0.000 0.625 31 E N -1.240 118.978 120.200 0.030 0.000 1.974 31 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 31 E C -0.129 176.499 176.600 0.047 0.000 0.972 31 E CA -0.281 56.141 56.400 0.035 0.000 1.303 31 E CB 0.418 30.140 29.700 0.038 0.000 3.584 31 E HN 0.316 nan 8.360 nan 0.000 0.907 32 N N 0.428 119.160 118.700 0.054 0.000 2.577 32 N HA 0.256 4.996 4.740 -0.000 0.000 0.285 32 N C -0.770 174.773 175.510 0.056 0.000 1.309 32 N CA -0.263 52.828 53.050 0.068 0.000 0.798 32 N CB 1.931 40.490 38.487 0.120 0.000 1.463 32 N HN -0.044 nan 8.380 nan 0.000 0.518 33 S N -0.046 115.691 115.700 0.062 0.000 2.422 33 S HA 0.374 4.844 4.470 -0.000 0.000 0.298 33 S C -0.038 174.596 174.600 0.057 0.000 1.118 33 S CA -0.707 57.531 58.200 0.064 0.000 1.083 33 S CB 0.013 63.257 63.200 0.073 0.000 0.971 33 S HN 0.256 nan 8.310 nan 0.000 0.478 34 V N 3.955 123.894 119.914 0.042 0.000 2.572 34 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 34 V C 1.048 177.149 176.094 0.012 0.000 1.039 34 V CA -0.245 62.034 62.300 -0.037 0.000 1.055 34 V CB 0.764 32.558 31.823 -0.048 0.000 0.969 34 V HN 0.999 nan 8.190 nan 0.000 0.482 35 T N 4.237 118.768 114.554 -0.038 0.000 2.856 35 T HA 0.628 4.977 4.350 -0.000 0.000 0.283 35 T C -1.328 173.355 174.700 -0.028 0.000 1.008 35 T CA -0.470 61.660 62.100 0.050 0.000 0.997 35 T CB 0.877 69.825 68.868 0.133 0.000 0.992 35 T HN 0.583 nan 8.240 nan 0.000 0.454 36 W N 3.232 124.516 121.300 -0.027 0.000 2.785 36 W HA 0.665 5.325 4.660 -0.000 0.000 0.333 36 W C -1.317 175.161 176.519 -0.067 0.000 1.062 36 W CA -0.704 56.700 57.345 0.098 0.000 1.233 36 W CB 1.527 31.057 29.460 0.116 0.000 1.413 36 W HN 0.606 nan 8.180 nan 0.000 0.489 37 Y N 0.624 121.194 120.300 0.449 0.000 2.598 37 Y HA 0.491 5.041 4.550 -0.000 0.000 0.340 37 Y C -0.219 175.842 175.900 0.268 0.000 1.038 37 Y CA -1.578 56.702 58.100 0.300 0.000 1.100 37 Y CB 1.829 40.422 38.460 0.222 0.000 1.281 37 Y HN 0.242 nan 8.280 nan 0.000 0.488 38 Q N 1.381 121.347 119.800 0.277 0.000 2.333 38 Q HA 0.301 4.641 4.340 -0.000 0.000 0.268 38 Q C -1.420 174.683 176.000 0.170 0.000 1.007 38 Q CA -0.463 55.327 55.803 -0.021 0.000 0.810 38 Q CB 1.320 29.986 28.738 -0.120 0.000 1.264 38 Q HN 0.795 nan 8.270 nan 0.000 0.452 39 H N 3.783 122.886 119.070 0.056 0.000 2.812 39 H HA 0.750 5.306 4.556 -0.000 0.000 0.355 39 H C -1.513 173.837 175.328 0.038 0.000 1.207 39 H CA -0.985 55.107 56.048 0.072 0.000 1.217 39 H CB 1.527 31.339 29.762 0.082 0.000 1.874 39 H HN 0.560 nan 8.280 nan 0.000 0.581 40 L N 2.226 123.056 121.223 -0.655 0.000 3.976 40 L HA -0.049 4.291 4.340 -0.000 0.000 0.253 40 L C -0.550 175.897 176.870 -0.706 0.000 1.011 40 L CA -0.472 54.062 54.840 -0.510 0.000 1.069 40 L CB 1.641 43.585 42.059 -0.191 0.000 1.791 40 L HN 0.839 nan 8.230 nan 0.000 0.481 41 S N 2.071 117.494 115.700 -0.461 0.000 2.946 41 S HA 0.424 4.894 4.470 -0.000 0.000 0.349 41 S C 0.487 175.016 174.600 -0.118 0.000 1.189 41 S CA 0.787 58.855 58.200 -0.221 0.000 1.285 41 S CB -0.172 62.974 63.200 -0.090 0.000 1.010 41 S HN 1.576 nan 8.310 nan 0.000 0.538 42 G N 3.062 111.821 108.800 -0.069 0.000 2.314 42 G HA2 0.253 4.213 3.960 -0.000 0.000 0.286 42 G HA3 0.253 4.213 3.960 -0.000 0.000 0.286 42 G C -0.131 174.776 174.900 0.012 0.000 1.270 42 G CA -0.283 44.806 45.100 -0.017 0.000 1.277 42 G HN 2.132 nan 8.290 nan 0.000 0.635 43 T N -2.172 112.418 114.554 0.061 0.000 2.129 43 T HA 0.264 4.613 4.350 -0.000 0.000 0.666 43 T C 1.006 175.758 174.700 0.088 0.000 0.984 43 T CA 1.440 63.589 62.100 0.082 0.000 3.790 43 T CB -0.632 68.256 68.868 0.033 0.000 1.250 43 T HN 2.333 nan 8.240 nan 0.000 0.264 44 A N 3.499 126.420 122.820 0.170 0.000 2.446 44 A HA 0.542 4.861 4.320 -0.000 0.000 0.218 44 A C -2.635 175.063 177.584 0.190 0.000 1.200 44 A CA -0.755 51.365 52.037 0.138 0.000 1.259 44 A CB 0.335 19.383 19.000 0.081 0.000 1.136 44 A HN 0.594 nan 8.150 nan 0.000 0.450 45 P HA -0.055 nan 4.420 nan 0.000 0.237 45 P C -0.267 177.162 177.300 0.215 0.000 1.149 45 P CA 0.884 64.041 63.100 0.096 0.000 1.254 45 P CB -0.490 31.100 31.700 -0.183 0.000 1.382 46 K N 4.527 125.053 120.400 0.210 0.000 2.310 46 K HA 0.152 4.472 4.320 -0.000 0.000 0.290 46 K C -0.041 176.660 176.600 0.167 0.000 1.077 46 K CA -0.868 55.511 56.287 0.153 0.000 0.922 46 K CB 0.220 32.762 32.500 0.070 0.000 1.057 46 K HN 0.139 nan 8.250 nan 0.000 0.479 47 L N 5.298 126.595 121.223 0.123 0.000 2.499 47 L HA 0.038 4.378 4.340 -0.000 0.000 0.273 47 L C 0.022 176.825 176.870 -0.111 0.000 1.195 47 L CA 0.531 55.276 54.840 -0.158 0.000 0.882 47 L CB 0.399 42.347 42.059 -0.184 0.000 1.133 47 L HN 0.888 nan 8.230 nan 0.000 0.483 48 L N 4.070 125.204 121.223 -0.149 0.000 2.488 48 L HA 0.301 4.641 4.340 -0.000 0.000 0.186 48 L C -0.110 176.724 176.870 -0.061 0.000 1.124 48 L CA 0.007 54.778 54.840 -0.115 0.000 0.838 48 L CB 0.210 42.199 42.059 -0.116 0.000 1.107 48 L HN 0.497 nan 8.230 nan 0.000 0.494 49 I N 0.736 121.312 120.570 0.011 0.000 2.448 49 I HA 0.201 4.371 4.170 -0.000 0.000 0.281 49 I C -0.412 175.773 176.117 0.113 0.000 1.027 49 I CA -1.030 60.301 61.300 0.052 0.000 1.111 49 I CB 0.755 38.835 38.000 0.133 0.000 1.236 49 I HN 0.040 nan 8.210 nan 0.000 0.452 50 Y N 4.155 124.465 120.300 0.016 0.000 2.392 50 Y HA 0.493 5.043 4.550 -0.000 0.000 0.323 50 Y C 0.780 176.710 175.900 0.050 0.000 1.291 50 Y CA -1.144 56.965 58.100 0.014 0.000 1.345 50 Y CB 0.386 38.837 38.460 -0.014 0.000 1.320 50 Y HN 0.643 nan 8.280 nan 0.000 0.518 51 E N 2.271 122.613 120.200 0.238 0.000 2.202 51 E HA -0.397 3.952 4.350 -0.000 0.000 0.214 51 E C -0.196 176.436 176.600 0.052 0.000 1.303 51 E CA 1.044 57.525 56.400 0.135 0.000 0.714 51 E CB -1.413 28.373 29.700 0.145 0.000 1.130 51 E HN 0.922 nan 8.360 nan 0.000 0.356 52 D N -1.459 118.999 120.400 0.097 0.000 4.426 52 D HA -0.281 4.359 4.640 -0.000 0.000 0.191 52 D C 0.911 177.273 176.300 0.104 0.000 0.908 52 D CA 1.822 55.904 54.000 0.137 0.000 2.019 52 D CB -1.385 39.474 40.800 0.099 0.000 1.119 52 D HN 0.383 nan 8.370 nan 0.000 0.419 53 N N 1.175 119.886 118.700 0.019 0.000 2.396 53 N HA -0.006 4.734 4.740 -0.000 0.000 0.180 53 N C 0.385 175.828 175.510 -0.111 0.000 1.028 53 N CA 0.658 53.690 53.050 -0.030 0.000 0.893 53 N CB 0.201 38.672 38.487 -0.027 0.000 0.967 53 N HN 0.124 nan 8.380 nan 0.000 0.440 54 S N 0.774 116.336 115.700 -0.230 0.000 2.480 54 S HA 0.330 4.800 4.470 -0.000 0.000 0.286 54 S C 0.135 174.451 174.600 -0.473 0.000 1.180 54 S CA -0.679 57.264 58.200 -0.429 0.000 1.075 54 S CB 1.501 64.263 63.200 -0.731 0.000 0.996 54 S HN 0.102 nan 8.310 nan 0.000 0.487 55 R N 1.892 122.217 120.500 -0.292 0.000 2.357 55 R HA 0.514 4.854 4.340 -0.000 0.000 0.296 55 R C 0.713 176.970 176.300 -0.072 0.000 1.052 55 R CA -0.416 55.590 56.100 -0.156 0.000 0.988 55 R CB 0.638 30.898 30.300 -0.067 0.000 1.025 55 R HN 0.670 nan 8.270 nan 0.000 0.469 56 A N 2.414 125.240 122.820 0.009 0.000 2.311 56 A HA 0.176 4.496 4.320 -0.000 0.000 0.269 56 A C 0.082 177.705 177.584 0.065 0.000 1.514 56 A CA 0.030 52.141 52.037 0.123 0.000 0.827 56 A CB 0.138 19.184 19.000 0.077 0.000 1.358 56 A HN 0.624 nan 8.150 nan 0.000 0.549 57 S N -2.209 113.520 115.700 0.049 0.000 2.593 57 S HA 0.544 5.014 4.470 -0.000 0.000 0.297 57 S C 0.819 175.423 174.600 0.007 0.000 1.112 57 S CA 0.380 58.599 58.200 0.031 0.000 1.043 57 S CB 1.371 64.592 63.200 0.035 0.000 1.054 57 S HN 2.140 nan 8.310 nan 0.000 0.516 58 G N 0.772 109.579 108.800 0.011 0.000 2.155 58 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.257 58 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.257 58 G C -0.039 174.855 174.900 -0.010 0.000 0.983 58 G CA 0.114 45.219 45.100 0.009 0.000 0.676 58 G HN 0.682 nan 8.290 nan 0.000 0.528 59 V N 1.537 121.437 119.914 -0.024 0.000 2.320 59 V HA 0.512 4.632 4.120 -0.000 0.000 0.265 59 V C 1.190 177.308 176.094 0.040 0.000 1.048 59 V CA 0.080 62.335 62.300 -0.075 0.000 0.865 59 V CB 1.193 32.938 31.823 -0.129 0.000 1.043 59 V HN 0.445 nan 8.190 nan 0.000 0.474 60 S N 3.472 119.254 115.700 0.136 0.000 2.599 60 S HA -0.082 4.387 4.470 -0.000 0.000 0.303 60 S C 1.147 175.920 174.600 0.289 0.000 1.267 60 S CA 0.017 58.377 58.200 0.268 0.000 1.055 60 S CB 0.178 63.657 63.200 0.464 0.000 0.790 60 S HN 0.920 nan 8.310 nan 0.000 0.500 61 D N 3.189 123.680 120.400 0.151 0.000 2.354 61 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 61 D C 1.703 178.049 176.300 0.078 0.000 0.970 61 D CA 0.799 54.854 54.000 0.091 0.000 0.905 61 D CB 0.034 40.861 40.800 0.044 0.000 0.903 61 D HN 0.453 nan 8.370 nan 0.000 0.508 62 R N -0.248 120.309 120.500 0.095 0.000 2.115 62 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 62 R C -0.043 176.124 176.300 -0.221 0.000 1.111 62 R CA 0.536 56.565 56.100 -0.117 0.000 0.976 62 R CB -0.100 30.039 30.300 -0.268 0.000 0.870 62 R HN 0.224 nan 8.270 nan 0.000 0.445 63 F N 0.120 120.036 119.950 -0.056 0.000 2.425 63 F HA 0.374 4.901 4.527 -0.000 0.000 0.331 63 F C 0.436 176.174 175.800 -0.105 0.000 1.085 63 F CA -1.180 56.765 58.000 -0.092 0.000 1.028 63 F CB 1.597 40.555 39.000 -0.069 0.000 1.177 63 F HN -0.163 nan 8.300 nan 0.000 0.487 64 S N 0.427 116.149 115.700 0.038 0.000 2.552 64 S HA 0.920 5.390 4.470 -0.000 0.000 0.272 64 S C -1.190 173.334 174.600 -0.127 0.000 1.150 64 S CA -0.744 57.432 58.200 -0.041 0.000 0.849 64 S CB 1.375 64.549 63.200 -0.043 0.000 1.113 64 S HN 1.078 nan 8.310 nan 0.000 0.458 65 A N 0.939 123.691 122.820 -0.113 0.000 2.389 65 A HA 1.007 5.327 4.320 -0.000 0.000 0.293 65 A C 0.041 177.605 177.584 -0.033 0.000 1.186 65 A CA -0.317 51.639 52.037 -0.135 0.000 0.828 65 A CB 1.425 20.345 19.000 -0.133 0.000 1.369 65 A HN 2.090 nan 8.150 nan 0.000 0.446 66 S N -0.543 115.172 115.700 0.025 0.000 2.776 66 S HA 0.786 5.255 4.470 -0.000 0.000 0.292 66 S C -1.357 173.314 174.600 0.119 0.000 1.187 66 S CA -0.435 57.796 58.200 0.052 0.000 0.834 66 S CB 1.667 64.879 63.200 0.020 0.000 1.199 66 S HN 1.045 nan 8.310 nan 0.000 0.514 67 K N 1.096 121.547 120.400 0.085 0.000 2.579 67 K HA 0.354 4.674 4.320 -0.000 0.000 0.283 67 K C -0.538 176.096 176.600 0.057 0.000 1.069 67 K CA -0.244 56.097 56.287 0.090 0.000 0.977 67 K CB 1.377 33.933 32.500 0.093 0.000 1.334 67 K HN 0.651 nan 8.250 nan 0.000 0.462 68 S N 2.181 117.912 115.700 0.052 0.000 3.164 68 S HA 0.442 4.912 4.470 -0.000 0.000 0.198 68 S C 1.368 175.988 174.600 0.033 0.000 1.108 68 S CA 0.668 58.889 58.200 0.036 0.000 1.501 68 S CB -0.152 63.065 63.200 0.029 0.000 0.788 68 S HN 0.723 nan 8.310 nan 0.000 0.552 69 G N 0.481 109.297 108.800 0.027 0.000 2.879 69 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.200 69 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.200 69 G C 1.056 175.971 174.900 0.025 0.000 1.437 69 G CA 1.669 46.782 45.100 0.022 0.000 0.835 69 G HN 0.957 nan 8.290 nan 0.000 0.640 70 T N -2.965 111.602 114.554 0.022 0.000 3.243 70 T HA 0.534 4.884 4.350 -0.000 0.000 0.264 70 T C 0.186 174.900 174.700 0.025 0.000 1.000 70 T CA 0.328 62.439 62.100 0.017 0.000 0.901 70 T CB 0.226 69.100 68.868 0.010 0.000 1.083 70 T HN 0.345 nan 8.240 nan 0.000 0.559 71 S N -0.117 115.607 115.700 0.040 0.000 2.564 71 S HA 0.851 5.321 4.470 -0.000 0.000 0.274 71 S C -1.424 173.233 174.600 0.096 0.000 1.124 71 S CA -0.290 57.947 58.200 0.061 0.000 0.869 71 S CB 1.580 64.811 63.200 0.052 0.000 1.105 71 S HN 0.879 nan 8.310 nan 0.000 0.472 72 A N 1.585 124.498 122.820 0.156 0.000 2.587 72 A HA 0.908 5.227 4.320 -0.000 0.000 0.293 72 A C -0.964 176.827 177.584 0.346 0.000 1.087 72 A CA -0.470 51.724 52.037 0.262 0.000 0.692 72 A CB 1.552 20.750 19.000 0.330 0.000 1.291 72 A HN 1.572 nan 8.150 nan 0.000 0.407 73 S N -0.037 115.834 115.700 0.285 0.000 2.546 73 S HA 0.646 5.116 4.470 -0.000 0.000 0.272 73 S C -1.400 173.047 174.600 -0.256 0.000 1.140 73 S CA -0.549 57.697 58.200 0.077 0.000 0.920 73 S CB 1.250 64.454 63.200 0.007 0.000 1.083 73 S HN 1.870 nan 8.310 nan 0.000 0.476 74 L N 2.777 123.619 121.223 -0.634 0.000 2.313 74 L HA 0.898 5.238 4.340 -0.000 0.000 0.283 74 L C -0.334 176.267 176.870 -0.448 0.000 1.013 74 L CA -0.326 54.023 54.840 -0.819 0.000 0.816 74 L CB 1.174 42.398 42.059 -1.392 0.000 1.236 74 L HN 1.077 nan 8.230 nan 0.000 0.419 75 A N 5.931 128.559 122.820 -0.320 0.000 2.318 75 A HA 0.685 5.005 4.320 -0.000 0.000 0.317 75 A C -0.717 176.688 177.584 -0.298 0.000 1.159 75 A CA -0.440 51.439 52.037 -0.264 0.000 0.799 75 A CB 0.539 19.426 19.000 -0.188 0.000 1.194 75 A HN 0.707 nan 8.150 nan 0.000 0.479 76 I N 2.637 122.988 120.570 -0.364 0.000 2.301 76 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 76 I C 0.378 176.275 176.117 -0.367 0.000 1.046 76 I CA 0.296 61.282 61.300 -0.524 0.000 1.282 76 I CB 1.505 39.164 38.000 -0.569 0.000 1.409 76 I HN 0.593 nan 8.210 nan 0.000 0.484 77 S N 5.322 120.831 115.700 -0.318 0.000 3.965 77 S HA 0.541 5.011 4.470 -0.000 0.000 0.195 77 S C 0.766 175.259 174.600 -0.177 0.000 1.449 77 S CA -0.262 57.816 58.200 -0.203 0.000 0.965 77 S CB 0.184 63.294 63.200 -0.148 0.000 1.459 77 S HN 0.968 nan 8.310 nan 0.000 0.476 78 G N 0.967 109.662 108.800 -0.175 0.000 2.828 78 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.226 78 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.226 78 G C -0.286 174.545 174.900 -0.115 0.000 1.090 78 G CA -1.134 43.891 45.100 -0.125 0.000 1.035 78 G HN 0.473 nan 8.290 nan 0.000 0.578 79 L N 0.865 122.011 121.223 -0.129 0.000 3.187 79 L HA -0.037 4.302 4.340 -0.000 0.000 0.348 79 L C 0.478 177.315 176.870 -0.055 0.000 1.142 79 L CA 1.296 56.075 54.840 -0.102 0.000 0.826 79 L CB 0.227 42.232 42.059 -0.089 0.000 1.209 79 L HN 0.453 nan 8.230 nan 0.000 0.589 80 Q N 6.839 126.618 119.800 -0.036 0.000 2.387 80 Q HA 0.394 4.734 4.340 -0.000 0.000 0.273 80 Q C -1.755 174.263 176.000 0.030 0.000 1.089 80 Q CA -1.599 54.205 55.803 0.002 0.000 0.824 80 Q CB 2.065 30.812 28.738 0.015 0.000 1.367 80 Q HN 0.365 nan 8.270 nan 0.000 0.443 81 P HA -0.166 nan 4.420 nan 0.000 0.216 81 P C 0.174 177.520 177.300 0.078 0.000 1.150 81 P CA 1.326 64.461 63.100 0.058 0.000 0.837 81 P CB 0.441 32.173 31.700 0.052 0.000 0.786 82 E N -0.197 120.052 120.200 0.082 0.000 2.501 82 E HA -0.135 4.215 4.350 -0.000 0.000 0.203 82 E C 1.151 177.846 176.600 0.157 0.000 1.072 82 E CA 0.858 57.321 56.400 0.105 0.000 0.885 82 E CB -0.610 29.156 29.700 0.110 0.000 0.813 82 E HN 0.397 nan 8.360 nan 0.000 0.556 83 D N 0.159 120.656 120.400 0.162 0.000 2.380 83 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 83 D C -0.134 176.344 176.300 0.297 0.000 1.021 83 D CA 0.167 54.323 54.000 0.261 0.000 0.884 83 D CB 0.016 40.908 40.800 0.154 0.000 1.001 83 D HN 0.270 nan 8.370 nan 0.000 0.506 84 E N 1.258 121.568 120.200 0.183 0.000 2.168 84 E HA 0.181 4.530 4.350 -0.000 0.000 0.254 84 E C 0.087 176.773 176.600 0.144 0.000 1.228 84 E CA 0.433 56.931 56.400 0.162 0.000 0.956 84 E CB 0.377 30.143 29.700 0.109 0.000 1.031 84 E HN -0.119 nan 8.360 nan 0.000 0.441 85 T N 1.615 116.278 114.554 0.181 0.000 2.665 85 T HA 0.139 4.489 4.350 -0.000 0.000 0.303 85 T C -1.561 173.170 174.700 0.053 0.000 1.334 85 T CA -0.919 61.205 62.100 0.040 0.000 1.011 85 T CB 1.300 70.128 68.868 -0.067 0.000 1.573 85 T HN 0.231 nan 8.240 nan 0.000 0.492 86 D N 0.854 121.245 120.400 -0.015 0.000 2.210 86 D HA 0.442 5.082 4.640 -0.000 0.000 0.249 86 D C -1.117 175.127 176.300 -0.094 0.000 1.062 86 D CA 0.237 54.271 54.000 0.057 0.000 0.891 86 D CB 0.925 41.844 40.800 0.199 0.000 1.186 86 D HN 0.371 nan 8.370 nan 0.000 0.432 87 Y N 0.644 120.966 120.300 0.036 0.000 2.409 87 Y HA 0.362 4.911 4.550 -0.000 0.000 0.343 87 Y C -0.646 175.265 175.900 0.018 0.000 0.973 87 Y CA -0.790 57.423 58.100 0.188 0.000 1.064 87 Y CB 1.482 40.068 38.460 0.210 0.000 1.207 87 Y HN 0.246 nan 8.280 nan 0.000 0.452 88 Y N 1.607 122.194 120.300 0.478 0.000 2.499 88 Y HA 0.589 5.139 4.550 -0.000 0.000 0.347 88 Y C -0.116 175.951 175.900 0.279 0.000 0.987 88 Y CA -1.318 56.980 58.100 0.331 0.000 1.044 88 Y CB 1.704 40.286 38.460 0.202 0.000 1.245 88 Y HN 0.770 nan 8.280 nan 0.000 0.461 89 c N 0.926 119.549 118.600 0.039 0.000 2.529 89 c HA 1.044 5.614 4.570 -0.000 0.000 0.329 89 c C -0.383 173.628 174.090 -0.132 0.000 1.194 89 c CA -0.680 55.307 56.329 -0.571 0.000 1.779 89 c CB 0.616 42.285 42.510 -1.402 0.000 2.322 89 c HN 1.078 nan 8.230 nan 0.000 0.500 90 A N 1.310 124.034 122.820 -0.159 0.000 2.574 90 A HA 1.008 5.328 4.320 -0.000 0.000 0.297 90 A C -0.672 176.811 177.584 -0.169 0.000 1.062 90 A CA 0.149 52.089 52.037 -0.162 0.000 0.686 90 A CB 1.228 20.214 19.000 -0.023 0.000 1.285 90 A HN 2.610 nan 8.150 nan 0.000 0.403 91 A N 0.954 123.653 122.820 -0.203 0.000 2.556 91 A HA 0.738 5.058 4.320 -0.000 0.000 0.294 91 A C -1.113 176.447 177.584 -0.041 0.000 1.091 91 A CA -0.434 51.559 52.037 -0.073 0.000 0.704 91 A CB 0.927 19.887 19.000 -0.066 0.000 1.300 91 A HN 1.392 nan 8.150 nan 0.000 0.406 92 W N 1.621 122.847 121.300 -0.124 0.000 2.251 92 W HA 0.398 5.058 4.660 -0.000 0.000 0.329 92 W C -1.272 175.191 176.519 -0.093 0.000 1.234 92 W CA 0.480 57.759 57.345 -0.110 0.000 1.228 92 W CB 1.253 30.672 29.460 -0.067 0.000 1.135 92 W HN 0.707 nan 8.180 nan 0.000 0.576 93 D N 3.486 123.596 120.400 -0.483 0.000 2.453 93 D HA 0.062 4.702 4.640 -0.000 0.000 0.238 93 D C 0.384 176.547 176.300 -0.228 0.000 1.088 93 D CA -0.216 53.621 54.000 -0.272 0.000 0.854 93 D CB 0.999 41.627 40.800 -0.287 0.000 1.076 93 D HN 0.391 nan 8.370 nan 0.000 0.533 94 D N 1.253 121.670 120.400 0.028 0.000 2.363 94 D HA -0.098 4.542 4.640 -0.000 0.000 0.220 94 D C 1.563 177.880 176.300 0.028 0.000 0.994 94 D CA 0.182 54.252 54.000 0.115 0.000 0.890 94 D CB 0.402 41.322 40.800 0.200 0.000 0.906 94 D HN 0.189 nan 8.370 nan 0.000 0.530 95 S N 0.188 115.872 115.700 -0.026 0.000 2.336 95 S HA -0.005 4.464 4.470 -0.000 0.000 0.216 95 S C 1.723 176.289 174.600 -0.056 0.000 1.032 95 S CA 0.412 58.593 58.200 -0.032 0.000 0.973 95 S CB -0.282 62.895 63.200 -0.038 0.000 0.888 95 S HN 0.280 nan 8.310 nan 0.000 0.455 96 L N 0.516 121.674 121.223 -0.109 0.000 2.209 96 L HA 0.150 4.489 4.340 -0.000 0.000 0.207 96 L C 0.964 177.740 176.870 -0.156 0.000 1.094 96 L CA 1.039 55.801 54.840 -0.131 0.000 0.790 96 L CB -0.724 41.230 42.059 -0.174 0.000 0.932 96 L HN 0.400 nan 8.230 nan 0.000 0.447 97 D N 0.067 120.333 120.400 -0.222 0.000 2.873 97 D HA -0.140 4.500 4.640 -0.000 0.000 0.228 97 D C -0.466 175.506 176.300 -0.547 0.000 1.122 97 D CA 0.796 54.672 54.000 -0.206 0.000 0.758 97 D CB -0.892 39.924 40.800 0.028 0.000 1.094 97 D HN 0.193 nan 8.370 nan 0.000 0.434 98 V N -3.712 115.656 119.914 -0.910 0.000 3.130 98 V HA 0.963 5.083 4.120 -0.000 0.000 0.310 98 V C -0.018 175.317 176.094 -1.264 0.000 1.158 98 V CA -0.551 61.171 62.300 -0.964 0.000 1.029 98 V CB 2.023 33.583 31.823 -0.438 0.000 1.057 98 V HN 0.499 nan 8.190 nan 0.000 0.436 99 A N 1.842 124.097 122.820 -0.941 0.000 2.354 99 A HA 0.701 5.021 4.320 -0.000 0.000 0.281 99 A C -0.224 176.958 177.584 -0.670 0.000 1.174 99 A CA -0.366 51.272 52.037 -0.666 0.000 0.828 99 A CB 0.314 19.115 19.000 -0.332 0.000 1.099 99 A HN 1.301 nan 8.150 nan 0.000 0.516 100 V N 3.834 123.355 119.914 -0.655 0.000 2.394 100 V HA 0.413 4.533 4.120 -0.000 0.000 0.282 100 V C -0.520 175.173 176.094 -0.669 0.000 1.031 100 V CA -0.070 61.924 62.300 -0.510 0.000 0.881 100 V CB 0.614 32.252 31.823 -0.309 0.000 0.982 100 V HN 0.714 nan 8.190 nan 0.000 0.451 101 F N 2.039 121.951 119.950 -0.062 0.000 2.440 101 F HA 0.734 5.261 4.527 -0.000 0.000 0.328 101 F C 1.013 176.816 175.800 0.005 0.000 1.070 101 F CA -0.482 57.502 58.000 -0.026 0.000 1.011 101 F CB 1.299 40.281 39.000 -0.029 0.000 1.226 101 F HN 0.552 nan 8.300 nan 0.000 0.491 102 G N -0.626 108.349 108.800 0.293 0.000 2.476 102 G HA2 0.409 4.369 3.960 -0.000 0.000 0.286 102 G HA3 0.409 4.369 3.960 -0.000 0.000 0.286 102 G C 0.563 175.607 174.900 0.240 0.000 1.177 102 G CA -0.211 44.989 45.100 0.167 0.000 0.870 102 G HN 0.749 nan 8.290 nan 0.000 0.528 103 T N -2.049 112.581 114.554 0.127 0.000 3.129 103 T HA 0.430 4.780 4.350 -0.000 0.000 0.251 103 T C 1.210 175.939 174.700 0.048 0.000 1.117 103 T CA 0.773 62.948 62.100 0.126 0.000 1.034 103 T CB -0.462 68.452 68.868 0.077 0.000 0.968 103 T HN 2.230 nan 8.240 nan 0.000 0.526 104 G N 0.204 108.901 108.800 -0.173 0.000 2.721 104 G HA2 0.067 4.027 3.960 -0.000 0.000 0.686 104 G HA3 0.067 4.027 3.960 -0.000 0.000 0.686 104 G C -0.600 174.181 174.900 -0.197 0.000 1.236 104 G CA -0.563 44.200 45.100 -0.561 0.000 0.786 104 G HN 0.592 nan 8.290 nan 0.000 0.616 105 T N 1.103 115.573 114.554 -0.139 0.000 2.893 105 T HA 0.648 4.998 4.350 -0.000 0.000 0.293 105 T C -0.144 174.600 174.700 0.074 0.000 1.027 105 T CA -0.594 61.510 62.100 0.007 0.000 0.988 105 T CB 1.983 70.890 68.868 0.064 0.000 1.043 105 T HN 0.880 nan 8.240 nan 0.000 0.461 106 K N 2.123 122.560 120.400 0.062 0.000 2.274 106 K HA 0.615 4.935 4.320 -0.000 0.000 0.262 106 K C -0.694 175.955 176.600 0.082 0.000 0.961 106 K CA -0.864 55.480 56.287 0.094 0.000 0.833 106 K CB 1.079 33.601 32.500 0.036 0.000 1.102 106 K HN 0.456 nan 8.250 nan 0.000 0.436 107 V N 2.753 122.752 119.914 0.141 0.000 2.407 107 V HA 0.624 4.744 4.120 -0.000 0.000 0.278 107 V C -0.956 175.168 176.094 0.050 0.000 1.037 107 V CA 0.024 62.354 62.300 0.051 0.000 0.900 107 V CB 1.137 32.952 31.823 -0.014 0.000 0.983 107 V HN 0.833 nan 8.190 nan 0.000 0.459 108 T N 5.196 119.746 114.554 -0.007 0.000 2.797 108 T HA 0.415 4.764 4.350 -0.000 0.000 0.279 108 T C -0.061 174.650 174.700 0.018 0.000 0.991 108 T CA -0.353 61.748 62.100 0.002 0.000 0.979 108 T CB 1.555 70.369 68.868 -0.090 0.000 0.943 108 T HN 0.622 nan 8.240 nan 0.000 0.444 109 V N 4.678 124.628 119.914 0.060 0.000 2.229 109 V HA 0.091 4.210 4.120 -0.000 0.000 0.245 109 V C 0.664 176.823 176.094 0.108 0.000 1.243 109 V CA -0.395 61.942 62.300 0.061 0.000 1.176 109 V CB -0.572 31.285 31.823 0.057 0.000 1.323 109 V HN 0.752 nan 8.190 nan 0.000 0.499 110 L N 4.939 126.221 121.223 0.098 0.000 3.381 110 L HA -0.104 4.236 4.340 -0.000 0.000 0.313 110 L C 1.510 178.519 176.870 0.233 0.000 0.995 110 L CA 1.205 56.151 54.840 0.177 0.000 1.132 110 L CB -0.056 42.055 42.059 0.087 0.000 1.649 110 L HN 0.512 nan 8.230 nan 0.000 0.395 111 G N 4.548 113.539 108.800 0.319 0.000 3.440 111 G HA2 0.210 4.170 3.960 -0.000 0.000 0.263 111 G HA3 0.210 4.170 3.960 -0.000 0.000 0.263 111 G C 0.087 175.033 174.900 0.076 0.000 1.236 111 G CA 0.381 45.574 45.100 0.156 0.000 0.927 111 G HN 0.676 nan 8.290 nan 0.000 0.530 112 Q N -0.548 119.355 119.800 0.171 0.000 2.903 112 Q HA 0.163 4.503 4.340 -0.000 0.000 0.277 112 Q C -3.131 172.974 176.000 0.175 0.000 0.933 112 Q CA -1.237 54.571 55.803 0.007 0.000 0.822 112 Q CB 1.080 29.598 28.738 -0.367 0.000 1.693 112 Q HN -0.056 nan 8.270 nan 0.000 0.447 113 P HA -0.067 nan 4.420 nan 0.000 0.259 113 P C -0.815 176.663 177.300 0.297 0.000 1.163 113 P CA 0.689 63.879 63.100 0.151 0.000 0.760 113 P CB 0.296 32.047 31.700 0.086 0.000 0.762 114 K N 1.998 122.564 120.400 0.278 0.000 2.380 114 K HA 0.422 4.742 4.320 -0.000 0.000 0.267 114 K C 0.127 176.908 176.600 0.303 0.000 0.990 114 K CA 0.201 56.668 56.287 0.300 0.000 0.946 114 K CB 0.473 33.054 32.500 0.135 0.000 0.937 114 K HN 0.492 nan 8.250 nan 0.000 0.491 115 A N 2.844 125.900 122.820 0.394 0.000 2.488 115 A HA 0.337 4.657 4.320 -0.000 0.000 0.298 115 A C -0.933 176.873 177.584 0.370 0.000 1.044 115 A CA -0.844 51.380 52.037 0.311 0.000 0.693 115 A CB 0.987 20.149 19.000 0.270 0.000 1.272 115 A HN 0.839 nan 8.150 nan 0.000 0.402 116 N N 2.468 121.329 118.700 0.269 0.000 2.508 116 N HA 0.527 5.266 4.740 -0.000 0.000 0.285 116 N C -2.506 173.065 175.510 0.101 0.000 1.144 116 N CA -1.581 51.618 53.050 0.249 0.000 0.978 116 N CB 1.350 39.957 38.487 0.200 0.000 1.180 116 N HN 0.490 nan 8.380 nan 0.000 0.484 117 P HA 0.011 nan 4.420 nan 0.000 0.269 117 P C -0.950 176.366 177.300 0.028 0.000 1.215 117 P CA 0.078 63.155 63.100 -0.037 0.000 0.780 117 P CB 0.501 32.045 31.700 -0.261 0.000 0.898 118 T N 1.604 116.199 114.554 0.069 0.000 2.853 118 T HA 0.281 4.631 4.350 -0.000 0.000 0.317 118 T C 0.107 174.834 174.700 0.044 0.000 1.059 118 T CA -0.419 61.714 62.100 0.055 0.000 0.954 118 T CB 0.266 69.179 68.868 0.074 0.000 0.994 118 T HN 0.082 nan 8.240 nan 0.000 0.479 119 V N 4.845 124.763 119.914 0.005 0.000 2.364 119 V HA 0.407 4.527 4.120 -0.000 0.000 0.272 119 V C 0.333 176.420 176.094 -0.012 0.000 1.036 119 V CA -0.491 61.802 62.300 -0.012 0.000 0.880 119 V CB 0.990 32.777 31.823 -0.060 0.000 0.991 119 V HN 0.950 nan 8.190 nan 0.000 0.460 120 T N 6.174 120.742 114.554 0.022 0.000 2.815 120 T HA 0.575 4.925 4.350 -0.000 0.000 0.289 120 T C -0.600 174.094 174.700 -0.010 0.000 1.000 120 T CA -0.402 61.670 62.100 -0.046 0.000 0.958 120 T CB 1.490 70.345 68.868 -0.021 0.000 0.944 120 T HN 0.376 nan 8.240 nan 0.000 0.442 121 L N 3.485 124.651 121.223 -0.095 0.000 2.343 121 L HA 0.849 5.188 4.340 -0.000 0.000 0.275 121 L C -1.697 175.149 176.870 -0.040 0.000 1.056 121 L CA -0.523 54.350 54.840 0.055 0.000 0.804 121 L CB 0.545 42.613 42.059 0.015 0.000 1.203 121 L HN 0.525 nan 8.230 nan 0.000 0.440 122 F N 3.965 123.966 119.950 0.085 0.000 2.569 122 F HA 0.672 5.198 4.527 -0.000 0.000 0.312 122 F C -2.287 173.517 175.800 0.007 0.000 1.109 122 F CA -1.989 56.041 58.000 0.050 0.000 0.919 122 F CB 1.344 40.356 39.000 0.021 0.000 1.211 122 F HN 0.381 nan 8.300 nan 0.000 0.446 123 P HA 0.414 nan 4.420 nan 0.000 0.284 123 P C -2.866 174.272 177.300 -0.270 0.000 1.292 123 P CA -2.082 60.904 63.100 -0.190 0.000 0.800 123 P CB 0.783 32.493 31.700 0.017 0.000 1.188 124 P HA 0.100 nan 4.420 nan 0.000 0.271 124 P C 0.195 177.374 177.300 -0.201 0.000 1.218 124 P CA 0.123 62.972 63.100 -0.419 0.000 0.780 124 P CB 0.163 31.487 31.700 -0.627 0.000 0.901 125 S N 0.485 116.118 115.700 -0.112 0.000 2.686 125 S HA 0.260 4.730 4.470 -0.000 0.000 0.270 125 S C 1.321 175.904 174.600 -0.027 0.000 1.194 125 S CA -0.303 57.876 58.200 -0.036 0.000 0.990 125 S CB 0.336 63.523 63.200 -0.023 0.000 1.029 125 S HN 0.321 nan 8.310 nan 0.000 0.560 126 S N 1.174 116.876 115.700 0.003 0.000 2.336 126 S HA -0.056 4.414 4.470 -0.000 0.000 0.216 126 S C 1.701 176.301 174.600 0.000 0.000 1.032 126 S CA 0.927 59.136 58.200 0.015 0.000 0.973 126 S CB -0.559 62.658 63.200 0.029 0.000 0.888 126 S HN 0.884 nan 8.310 nan 0.000 0.455 127 E N 1.447 121.643 120.200 -0.006 0.000 2.495 127 E HA -0.058 4.292 4.350 -0.000 0.000 0.204 127 E C 0.934 177.518 176.600 -0.026 0.000 1.163 127 E CA 0.515 56.907 56.400 -0.012 0.000 0.922 127 E CB -0.218 29.474 29.700 -0.013 0.000 0.918 127 E HN 0.566 nan 8.360 nan 0.000 0.537 128 E N -0.093 120.086 120.200 -0.035 0.000 2.414 128 E HA 0.156 4.506 4.350 -0.000 0.000 0.208 128 E C 1.842 178.414 176.600 -0.046 0.000 0.820 128 E CA -0.095 56.272 56.400 -0.055 0.000 1.143 128 E CB 0.286 29.934 29.700 -0.088 0.000 1.150 128 E HN 0.233 nan 8.360 nan 0.000 0.540 129 L N 0.907 122.110 121.223 -0.032 0.000 2.270 129 L HA -0.010 4.329 4.340 -0.000 0.000 0.210 129 L C 2.407 179.285 176.870 0.013 0.000 1.104 129 L CA 0.753 55.592 54.840 -0.002 0.000 0.804 129 L CB -0.024 42.052 42.059 0.027 0.000 0.937 129 L HN 0.089 nan 8.230 nan 0.000 0.450 130 Q N -0.372 119.432 119.800 0.006 0.000 2.297 130 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 130 Q C 1.857 177.858 176.000 0.001 0.000 0.962 130 Q CA 1.154 56.962 55.803 0.008 0.000 0.879 130 Q CB 0.086 28.828 28.738 0.007 0.000 0.947 130 Q HN 0.509 nan 8.270 nan 0.000 0.462 131 A N -0.046 122.770 122.820 -0.007 0.000 2.345 131 A HA 0.101 4.421 4.320 -0.000 0.000 0.225 131 A C 0.324 177.902 177.584 -0.011 0.000 1.243 131 A CA 0.173 52.202 52.037 -0.012 0.000 0.875 131 A CB 0.045 19.031 19.000 -0.023 0.000 0.929 131 A HN 0.507 nan 8.150 nan 0.000 0.502 132 N N -1.305 117.393 118.700 -0.003 0.000 2.776 132 N HA -0.146 4.594 4.740 -0.000 0.000 0.249 132 N C -0.627 174.879 175.510 -0.006 0.000 1.111 132 N CA 1.430 54.482 53.050 0.003 0.000 0.711 132 N CB -1.164 37.325 38.487 0.004 0.000 1.065 132 N HN 0.664 nan 8.380 nan 0.000 0.556 133 K N -0.695 119.690 120.400 -0.024 0.000 2.512 133 K HA 0.851 5.171 4.320 -0.000 0.000 0.263 133 K C -1.401 175.149 176.600 -0.084 0.000 0.966 133 K CA -0.410 55.851 56.287 -0.044 0.000 0.851 133 K CB 2.068 34.536 32.500 -0.054 0.000 1.395 133 K HN 0.102 nan 8.250 nan 0.000 0.440 134 A N 1.377 124.126 122.820 -0.118 0.000 2.476 134 A HA 0.519 4.838 4.320 -0.000 0.000 0.280 134 A C -1.194 176.234 177.584 -0.260 0.000 1.081 134 A CA -0.623 51.266 52.037 -0.247 0.000 0.753 134 A CB 1.093 19.915 19.000 -0.296 0.000 1.248 134 A HN 0.497 nan 8.150 nan 0.000 0.424 135 T N 2.529 116.921 114.554 -0.270 0.000 2.824 135 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 135 T C -0.486 174.073 174.700 -0.235 0.000 0.993 135 T CA -0.450 61.525 62.100 -0.209 0.000 0.967 135 T CB 1.205 69.980 68.868 -0.155 0.000 0.960 135 T HN 0.361 nan 8.240 nan 0.000 0.441 136 L N 2.782 123.891 121.223 -0.190 0.000 2.375 136 L HA 0.774 5.114 4.340 -0.000 0.000 0.268 136 L C -0.407 176.578 176.870 0.191 0.000 1.058 136 L CA -0.510 54.314 54.840 -0.026 0.000 0.803 136 L CB 1.658 43.716 42.059 -0.002 0.000 1.212 136 L HN 0.505 nan 8.230 nan 0.000 0.451 137 V N -0.230 119.883 119.914 0.331 0.000 2.760 137 V HA 0.335 4.455 4.120 -0.000 0.000 0.309 137 V C -0.947 175.420 176.094 0.456 0.000 1.077 137 V CA -0.741 61.763 62.300 0.340 0.000 0.910 137 V CB 1.850 33.693 31.823 0.034 0.000 1.008 137 V HN 0.792 nan 8.190 nan 0.000 0.424 138 c N 6.035 124.878 118.600 0.405 0.000 2.248 138 c HA 0.622 5.192 4.570 -0.000 0.000 0.320 138 c C 0.001 174.221 174.090 0.217 0.000 1.065 138 c CA -0.516 55.943 56.329 0.216 0.000 1.558 138 c CB -0.760 41.730 42.510 -0.034 0.000 1.787 138 c HN 0.835 nan 8.230 nan 0.000 0.426 139 L N 6.368 127.768 121.223 0.295 0.000 2.453 139 L HA 0.506 4.846 4.340 -0.000 0.000 0.272 139 L C -0.366 176.611 176.870 0.178 0.000 1.182 139 L CA 0.957 55.937 54.840 0.235 0.000 0.858 139 L CB 0.357 42.586 42.059 0.283 0.000 1.120 139 L HN 0.565 nan 8.230 nan 0.000 0.474 140 I N 5.109 125.785 120.570 0.176 0.000 2.468 140 I HA 0.438 4.608 4.170 -0.000 0.000 0.284 140 I C -0.479 175.826 176.117 0.314 0.000 1.038 140 I CA -0.185 61.225 61.300 0.183 0.000 1.083 140 I CB 1.449 39.522 38.000 0.122 0.000 1.223 140 I HN 0.764 nan 8.210 nan 0.000 0.443 141 S N 2.598 118.479 115.700 0.302 0.000 2.720 141 S HA 0.511 4.981 4.470 -0.000 0.000 0.287 141 S C -0.924 173.849 174.600 0.289 0.000 1.168 141 S CA -0.933 57.427 58.200 0.268 0.000 0.832 141 S CB 1.759 65.045 63.200 0.143 0.000 1.166 141 S HN 0.616 nan 8.310 nan 0.000 0.493 142 D N 0.925 121.401 120.400 0.127 0.000 3.003 142 D HA -0.121 4.519 4.640 -0.000 0.000 0.223 142 D C -0.701 175.728 176.300 0.216 0.000 1.204 142 D CA 1.539 55.598 54.000 0.098 0.000 0.828 142 D CB -1.456 39.398 40.800 0.092 0.000 0.918 142 D HN 0.619 nan 8.370 nan 0.000 0.401 143 F N -0.541 119.458 119.950 0.082 0.000 2.631 143 F HA 0.731 5.258 4.527 -0.000 0.000 0.308 143 F C -1.577 174.362 175.800 0.232 0.000 1.097 143 F CA -1.437 56.575 58.000 0.020 0.000 0.952 143 F CB 1.619 40.483 39.000 -0.227 0.000 1.307 143 F HN -0.064 nan 8.300 nan 0.000 0.450 144 Y N 2.366 122.884 120.300 0.364 0.000 2.480 144 Y HA 0.658 5.208 4.550 -0.000 0.000 0.329 144 Y C -3.198 173.020 175.900 0.529 0.000 1.127 144 Y CA -2.305 56.029 58.100 0.389 0.000 1.037 144 Y CB 2.616 41.231 38.460 0.258 0.000 1.320 144 Y HN 0.503 nan 8.280 nan 0.000 0.446 145 P HA 0.264 nan 4.420 nan 0.000 0.274 145 P C -0.264 177.040 177.300 0.006 0.000 1.256 145 P CA -0.173 62.611 63.100 -0.527 0.000 0.795 145 P CB 0.776 32.141 31.700 -0.559 0.000 1.038 146 G N -0.111 108.410 108.800 -0.465 0.000 3.101 146 G HA2 0.474 4.434 3.960 -0.000 0.000 0.272 146 G HA3 0.474 4.434 3.960 -0.000 0.000 0.272 146 G C -0.429 174.364 174.900 -0.179 0.000 0.801 146 G CA 0.018 44.658 45.100 -0.767 0.000 1.978 146 G HN 0.640 nan 8.290 nan 0.000 0.591 147 A N 0.783 123.696 122.820 0.155 0.000 2.512 147 A HA 0.688 5.008 4.320 -0.000 0.000 0.294 147 A C -0.654 176.950 177.584 0.034 0.000 1.054 147 A CA -0.229 51.849 52.037 0.068 0.000 0.756 147 A CB 1.095 20.106 19.000 0.019 0.000 1.293 147 A HN 1.613 nan 8.150 nan 0.000 0.395 148 V N -1.129 118.750 119.914 -0.059 0.000 3.159 148 V HA 0.961 5.081 4.120 -0.000 0.000 0.308 148 V C -0.466 175.592 176.094 -0.060 0.000 1.190 148 V CA -0.694 61.518 62.300 -0.147 0.000 1.037 148 V CB 1.636 33.231 31.823 -0.379 0.000 1.060 148 V HN 0.873 nan 8.190 nan 0.000 0.437 149 T N 1.833 116.352 114.554 -0.059 0.000 2.809 149 T HA 0.719 5.069 4.350 -0.000 0.000 0.284 149 T C -0.663 174.014 174.700 -0.038 0.000 0.992 149 T CA -0.347 61.739 62.100 -0.023 0.000 0.957 149 T CB 1.388 70.249 68.868 -0.011 0.000 0.942 149 T HN 0.827 nan 8.240 nan 0.000 0.439 150 V N 2.302 122.211 119.914 -0.009 0.000 2.495 150 V HA 0.918 5.038 4.120 -0.000 0.000 0.298 150 V C -0.018 176.092 176.094 0.025 0.000 1.031 150 V CA -0.951 61.330 62.300 -0.031 0.000 0.871 150 V CB 1.503 33.313 31.823 -0.021 0.000 0.988 150 V HN 1.052 nan 8.190 nan 0.000 0.432 151 A N 3.438 126.243 122.820 -0.024 0.000 2.413 151 A HA 0.946 5.266 4.320 -0.000 0.000 0.307 151 A C -1.912 175.706 177.584 0.056 0.000 1.087 151 A CA -0.570 51.508 52.037 0.069 0.000 0.750 151 A CB 1.389 20.412 19.000 0.038 0.000 1.296 151 A HN 0.792 nan 8.150 nan 0.000 0.423 152 W N 0.666 121.984 121.300 0.031 0.000 2.915 152 W HA 0.656 5.316 4.660 -0.000 0.000 0.337 152 W C -0.308 176.235 176.519 0.040 0.000 1.102 152 W CA -0.231 57.150 57.345 0.060 0.000 1.224 152 W CB 2.352 31.864 29.460 0.087 0.000 1.416 152 W HN 0.599 nan 8.180 nan 0.000 0.503 153 K N 1.777 122.336 120.400 0.265 0.000 2.318 153 K HA 0.861 5.181 4.320 -0.000 0.000 0.249 153 K C -0.810 175.789 176.600 -0.002 0.000 0.942 153 K CA -0.966 55.375 56.287 0.090 0.000 0.808 153 K CB 2.173 34.684 32.500 0.017 0.000 1.189 153 K HN 0.379 nan 8.250 nan 0.000 0.428 154 A N 2.465 125.152 122.820 -0.221 0.000 2.893 154 A HA 0.471 4.790 4.320 -0.000 0.000 0.333 154 A C -0.734 176.426 177.584 -0.706 0.000 1.152 154 A CA -0.264 51.340 52.037 -0.723 0.000 0.782 154 A CB -0.144 18.416 19.000 -0.733 0.000 1.108 154 A HN 0.798 nan 8.150 nan 0.000 0.469 155 D N 0.296 120.415 120.400 -0.468 0.000 3.026 155 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 155 D C 1.167 177.383 176.300 -0.141 0.000 1.028 155 D CA 2.601 56.450 54.000 -0.252 0.000 0.991 155 D CB -1.187 39.505 40.800 -0.182 0.000 1.067 155 D HN 1.808 nan 8.370 nan 0.000 0.439 156 G N -1.349 107.373 108.800 -0.129 0.000 2.279 156 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.223 156 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.223 156 G C 0.308 175.174 174.900 -0.056 0.000 1.015 156 G CA 0.351 45.409 45.100 -0.070 0.000 0.621 156 G HN 0.737 nan 8.290 nan 0.000 0.506 157 S N 3.975 119.631 115.700 -0.074 0.000 2.513 157 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 157 S C -2.250 172.323 174.600 -0.046 0.000 1.254 157 S CA -0.700 57.471 58.200 -0.047 0.000 1.053 157 S CB 2.142 65.318 63.200 -0.040 0.000 0.958 157 S HN 0.482 nan 8.310 nan 0.000 0.491 158 P HA 0.223 nan 4.420 nan 0.000 0.292 158 P C -0.574 176.752 177.300 0.043 0.000 1.287 158 P CA -0.604 62.515 63.100 0.032 0.000 0.800 158 P CB 0.779 32.504 31.700 0.041 0.000 0.945 159 V N 2.864 122.825 119.914 0.079 0.000 2.479 159 V HA 0.217 4.337 4.120 -0.000 0.000 0.281 159 V C 0.705 176.844 176.094 0.074 0.000 1.031 159 V CA -0.052 62.295 62.300 0.077 0.000 1.038 159 V CB -0.572 31.317 31.823 0.110 0.000 0.981 159 V HN 0.555 nan 8.190 nan 0.000 0.478 160 K N 3.432 123.855 120.400 0.040 0.000 2.604 160 K HA 0.834 5.154 4.320 -0.000 0.000 0.247 160 K C -0.674 175.927 176.600 0.002 0.000 0.956 160 K CA -0.368 55.935 56.287 0.027 0.000 0.896 160 K CB 1.977 34.494 32.500 0.030 0.000 1.131 160 K HN 1.488 nan 8.250 nan 0.000 0.440 161 A N 1.408 124.214 122.820 -0.024 0.000 1.664 161 A HA 0.394 4.714 4.320 -0.000 0.000 0.471 161 A C 0.516 178.051 177.584 -0.082 0.000 0.190 161 A CA -0.315 51.697 52.037 -0.041 0.000 0.302 161 A CB -1.124 17.866 19.000 -0.018 0.000 2.636 161 A HN 1.615 nan 8.150 nan 0.000 0.436 162 G N -0.172 108.557 108.800 -0.118 0.000 2.179 162 G HA2 0.203 4.163 3.960 -0.000 0.000 0.220 162 G HA3 0.203 4.163 3.960 -0.000 0.000 0.220 162 G C 1.105 175.818 174.900 -0.311 0.000 0.990 162 G CA 0.678 45.673 45.100 -0.176 0.000 0.646 162 G HN 2.475 nan 8.290 nan 0.000 0.517 163 V N 0.250 119.991 119.914 -0.289 0.000 2.509 163 V HA 0.820 4.940 4.120 -0.000 0.000 0.284 163 V C -0.398 175.503 176.094 -0.322 0.000 1.047 163 V CA -0.429 61.639 62.300 -0.386 0.000 0.952 163 V CB 1.762 33.388 31.823 -0.328 0.000 0.988 163 V HN 0.242 nan 8.190 nan 0.000 0.469 164 E N 3.337 123.256 120.200 -0.468 0.000 2.224 164 E HA 0.630 4.980 4.350 -0.000 0.000 0.265 164 E C -0.978 175.528 176.600 -0.158 0.000 0.878 164 E CA -0.249 55.907 56.400 -0.407 0.000 0.759 164 E CB 2.105 31.292 29.700 -0.855 0.000 1.164 164 E HN 0.860 nan 8.360 nan 0.000 0.414 165 T N 2.580 117.130 114.554 -0.007 0.000 2.815 165 T HA 0.320 4.670 4.350 -0.000 0.000 0.289 165 T C 0.155 174.919 174.700 0.107 0.000 1.000 165 T CA -0.643 61.513 62.100 0.094 0.000 0.958 165 T CB 1.301 70.239 68.868 0.116 0.000 0.944 165 T HN 0.317 nan 8.240 nan 0.000 0.442 166 T N 3.073 117.713 114.554 0.143 0.000 2.636 166 T HA 0.064 4.413 4.350 -0.000 0.000 0.348 166 T C 0.369 175.147 174.700 0.129 0.000 1.076 166 T CA 0.130 62.313 62.100 0.138 0.000 1.064 166 T CB 0.213 69.171 68.868 0.150 0.000 0.995 166 T HN 0.376 nan 8.240 nan 0.000 0.547 167 K N 2.444 122.918 120.400 0.123 0.000 2.274 167 K HA 0.375 4.695 4.320 -0.000 0.000 0.262 167 K C -2.681 174.011 176.600 0.153 0.000 0.961 167 K CA -2.345 54.015 56.287 0.122 0.000 0.833 167 K CB 1.205 33.763 32.500 0.097 0.000 1.102 167 K HN 0.254 nan 8.250 nan 0.000 0.436 168 P HA -0.033 nan 4.420 nan 0.000 0.266 168 P C -1.011 176.457 177.300 0.281 0.000 1.186 168 P CA 0.243 63.494 63.100 0.252 0.000 0.767 168 P CB 0.494 32.335 31.700 0.235 0.000 0.820 169 S N 0.664 116.534 115.700 0.284 0.000 2.548 169 S HA 0.376 4.846 4.470 -0.000 0.000 0.276 169 S C -0.839 173.727 174.600 -0.056 0.000 1.129 169 S CA -1.132 57.174 58.200 0.177 0.000 0.931 169 S CB 1.193 64.445 63.200 0.087 0.000 1.068 169 S HN 0.239 nan 8.310 nan 0.000 0.480 170 K N 3.432 123.635 120.400 -0.328 0.000 2.395 170 K HA 0.067 4.387 4.320 -0.000 0.000 0.283 170 K C 0.668 177.083 176.600 -0.309 0.000 1.068 170 K CA -0.040 55.865 56.287 -0.637 0.000 1.039 170 K CB 0.119 32.262 32.500 -0.595 0.000 0.924 170 K HN 0.636 nan 8.250 nan 0.000 0.468 171 Q N 0.893 120.528 119.800 -0.276 0.000 3.026 171 Q HA -0.095 4.245 4.340 -0.000 0.000 0.195 171 Q C 1.662 177.572 176.000 -0.150 0.000 1.160 171 Q CA 0.597 56.303 55.803 -0.163 0.000 1.225 171 Q CB 0.135 28.790 28.738 -0.138 0.000 1.328 171 Q HN 0.790 nan 8.270 nan 0.000 0.696 172 S N -0.142 115.496 115.700 -0.103 0.000 2.461 172 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 172 S C 1.051 175.595 174.600 -0.094 0.000 1.005 172 S CA 1.145 59.294 58.200 -0.085 0.000 0.942 172 S CB -0.249 62.916 63.200 -0.058 0.000 0.776 172 S HN 0.674 nan 8.310 nan 0.000 0.514 173 N N 1.071 119.709 118.700 -0.103 0.000 2.398 173 N HA 0.182 4.922 4.740 -0.000 0.000 0.188 173 N C 0.412 175.836 175.510 -0.142 0.000 1.122 173 N CA 0.587 53.576 53.050 -0.101 0.000 0.866 173 N CB -0.957 37.484 38.487 -0.076 0.000 0.970 173 N HN 0.668 nan 8.380 nan 0.000 0.462 174 N N -2.557 116.028 118.700 -0.191 0.000 2.962 174 N HA -0.183 4.557 4.740 -0.000 0.000 0.206 174 N C -0.761 174.542 175.510 -0.346 0.000 0.907 174 N CA 1.034 53.929 53.050 -0.258 0.000 1.029 174 N CB -0.585 37.775 38.487 -0.211 0.000 1.009 174 N HN 0.055 nan 8.380 nan 0.000 0.587 175 K N 0.484 120.721 120.400 -0.272 0.000 2.107 175 K HA 0.384 4.704 4.320 -0.000 0.000 0.251 175 K C -0.462 175.907 176.600 -0.385 0.000 1.012 175 K CA 0.059 56.220 56.287 -0.210 0.000 0.920 175 K CB 0.176 32.613 32.500 -0.104 0.000 1.033 175 K HN 0.085 nan 8.250 nan 0.000 0.478 176 Y N -0.401 119.620 120.300 -0.466 0.000 2.374 176 Y HA 0.533 5.083 4.550 -0.000 0.000 0.322 176 Y C 0.190 175.648 175.900 -0.737 0.000 1.275 176 Y CA -0.411 57.246 58.100 -0.739 0.000 1.307 176 Y CB 1.640 39.399 38.460 -1.168 0.000 1.282 176 Y HN 0.519 nan 8.280 nan 0.000 0.509 177 A N 1.005 123.695 122.820 -0.218 0.000 2.422 177 A HA 0.935 5.255 4.320 -0.000 0.000 0.302 177 A C -1.442 176.261 177.584 0.198 0.000 1.041 177 A CA -0.168 51.891 52.037 0.036 0.000 0.708 177 A CB 1.155 20.166 19.000 0.018 0.000 1.257 177 A HN 0.944 nan 8.150 nan 0.000 0.414 178 A N 0.810 123.811 122.820 0.301 0.000 2.609 178 A HA 0.935 5.255 4.320 -0.000 0.000 0.291 178 A C -0.507 177.203 177.584 0.210 0.000 1.096 178 A CA 0.003 52.197 52.037 0.262 0.000 0.684 178 A CB 1.308 20.507 19.000 0.332 0.000 1.282 178 A HN 1.991 nan 8.150 nan 0.000 0.412 179 S N -0.077 115.737 115.700 0.189 0.000 2.546 179 S HA 0.839 5.309 4.470 -0.000 0.000 0.274 179 S C -0.578 174.172 174.600 0.250 0.000 1.121 179 S CA -0.273 58.047 58.200 0.199 0.000 0.887 179 S CB 1.550 64.849 63.200 0.165 0.000 1.094 179 S HN 1.986 nan 8.310 nan 0.000 0.474 180 S N 1.193 117.086 115.700 0.323 0.000 2.547 180 S HA 0.811 5.281 4.470 -0.000 0.000 0.281 180 S C -1.198 173.724 174.600 0.538 0.000 1.118 180 S CA -0.742 57.694 58.200 0.393 0.000 0.947 180 S CB 0.833 64.294 63.200 0.435 0.000 1.053 180 S HN 1.113 nan 8.310 nan 0.000 0.482 181 Y N 1.908 122.310 120.300 0.170 0.000 2.581 181 Y HA 0.878 5.428 4.550 -0.000 0.000 0.345 181 Y C -1.607 174.087 175.900 -0.343 0.000 1.036 181 Y CA -1.567 56.521 58.100 -0.020 0.000 1.042 181 Y CB 1.152 39.591 38.460 -0.036 0.000 1.289 181 Y HN 0.679 nan 8.280 nan 0.000 0.471 182 L N 1.947 122.928 121.223 -0.403 0.000 2.381 182 L HA 0.693 5.033 4.340 -0.000 0.000 0.274 182 L C -1.101 175.627 176.870 -0.236 0.000 0.988 182 L CA -0.257 54.240 54.840 -0.571 0.000 0.824 182 L CB 2.268 43.648 42.059 -1.130 0.000 1.263 182 L HN 0.771 nan 8.230 nan 0.000 0.410 183 S N 4.849 120.461 115.700 -0.147 0.000 2.429 183 S HA 0.749 5.218 4.470 -0.000 0.000 0.302 183 S C -0.524 174.031 174.600 -0.075 0.000 1.115 183 S CA -0.374 57.791 58.200 -0.059 0.000 1.095 183 S CB 0.853 64.065 63.200 0.021 0.000 0.987 183 S HN 0.437 nan 8.310 nan 0.000 0.474 184 L N 2.378 123.559 121.223 -0.070 0.000 2.260 184 L HA 0.693 5.033 4.340 -0.000 0.000 0.265 184 L C 0.649 177.529 176.870 0.017 0.000 1.015 184 L CA -0.456 54.381 54.840 -0.004 0.000 0.826 184 L CB 1.521 43.577 42.059 -0.005 0.000 1.373 184 L HN 0.669 nan 8.230 nan 0.000 0.450 185 T N -3.117 111.478 114.554 0.068 0.000 2.823 185 T HA 0.473 4.823 4.350 -0.000 0.000 0.279 185 T C -2.257 172.517 174.700 0.122 0.000 0.998 185 T CA -1.901 60.238 62.100 0.065 0.000 0.994 185 T CB 1.783 70.684 68.868 0.055 0.000 0.960 185 T HN 0.334 nan 8.240 nan 0.000 0.448 186 P HA -0.132 nan 4.420 nan 0.000 0.218 186 P C 1.241 178.667 177.300 0.209 0.000 1.146 186 P CA 1.147 64.355 63.100 0.181 0.000 0.820 186 P CB 0.227 31.994 31.700 0.111 0.000 0.778 187 E N -0.705 119.571 120.200 0.126 0.000 2.033 187 E HA -0.145 4.205 4.350 -0.000 0.000 0.189 187 E C 2.156 178.807 176.600 0.085 0.000 0.979 187 E CA 0.721 57.169 56.400 0.079 0.000 0.802 187 E CB -0.407 29.318 29.700 0.042 0.000 0.763 187 E HN 0.354 nan 8.360 nan 0.000 0.449 188 Q N -0.027 119.842 119.800 0.114 0.000 2.217 188 Q HA -0.205 4.134 4.340 -0.000 0.000 0.209 188 Q C 1.905 178.069 176.000 0.274 0.000 0.988 188 Q CA 1.432 57.324 55.803 0.147 0.000 0.878 188 Q CB -0.191 28.644 28.738 0.161 0.000 0.909 188 Q HN 0.530 nan 8.270 nan 0.000 0.424 189 W N 1.200 122.556 121.300 0.094 0.000 2.488 189 W HA -0.045 4.615 4.660 -0.000 0.000 0.304 189 W C 0.477 177.106 176.519 0.184 0.000 1.175 189 W CA 0.602 58.035 57.345 0.146 0.000 1.365 189 W CB 0.050 29.512 29.460 0.003 0.000 1.131 189 W HN -0.176 nan 8.180 nan 0.000 0.520 190 K N 1.633 121.958 120.400 -0.126 0.000 2.968 190 K HA 0.046 4.365 4.320 -0.000 0.000 0.249 190 K C 0.473 176.981 176.600 -0.154 0.000 1.062 190 K CA 0.079 56.220 56.287 -0.243 0.000 1.215 190 K CB 0.021 32.472 32.500 -0.082 0.000 1.097 190 K HN -0.132 nan 8.250 nan 0.000 0.462 191 S N -0.548 115.051 115.700 -0.169 0.000 3.031 191 S HA 0.174 4.644 4.470 -0.000 0.000 0.253 191 S C -0.984 173.289 174.600 -0.544 0.000 0.996 191 S CA -0.464 57.579 58.200 -0.262 0.000 1.098 191 S CB 0.216 63.279 63.200 -0.228 0.000 1.042 191 S HN 0.384 nan 8.310 nan 0.000 0.593 192 H N -0.826 118.193 119.070 -0.084 0.000 3.016 192 H HA 0.446 5.001 4.556 -0.000 0.000 0.362 192 H C 0.594 175.805 175.328 -0.194 0.000 1.233 192 H CA -0.883 55.073 56.048 -0.154 0.000 1.124 192 H CB 1.199 30.784 29.762 -0.295 0.000 1.850 192 H HN -0.185 nan 8.280 nan 0.000 0.549 193 R N 0.568 121.055 120.500 -0.022 0.000 2.156 193 R HA 0.112 4.451 4.340 -0.000 0.000 0.207 193 R C -0.405 175.851 176.300 -0.072 0.000 1.040 193 R CA 0.855 56.916 56.100 -0.065 0.000 1.013 193 R CB 0.395 30.669 30.300 -0.043 0.000 0.931 193 R HN 0.678 nan 8.270 nan 0.000 0.465 194 S N -1.639 113.998 115.700 -0.105 0.000 2.537 194 S HA 0.416 4.886 4.470 -0.000 0.000 0.271 194 S C -1.484 172.989 174.600 -0.212 0.000 1.148 194 S CA -0.852 57.314 58.200 -0.057 0.000 0.868 194 S CB 1.312 64.496 63.200 -0.026 0.000 1.115 194 S HN 0.083 nan 8.310 nan 0.000 0.461 195 Y N 1.777 122.157 120.300 0.134 0.000 2.363 195 Y HA 0.604 5.154 4.550 -0.000 0.000 0.325 195 Y C 0.183 176.214 175.900 0.218 0.000 0.984 195 Y CA -0.284 57.963 58.100 0.246 0.000 1.248 195 Y CB 2.018 40.763 38.460 0.474 0.000 1.116 195 Y HN 0.970 nan 8.280 nan 0.000 0.470 196 S N 1.645 117.508 115.700 0.272 0.000 2.503 196 S HA 0.669 5.139 4.470 -0.000 0.000 0.301 196 S C -0.591 173.973 174.600 -0.061 0.000 1.087 196 S CA -0.832 57.426 58.200 0.097 0.000 1.042 196 S CB 1.584 64.796 63.200 0.020 0.000 1.043 196 S HN 0.695 nan 8.310 nan 0.000 0.489 197 c N 2.225 120.630 118.600 -0.326 0.000 2.391 197 c HA 0.759 5.328 4.570 -0.000 0.000 0.339 197 c C -0.534 173.331 174.090 -0.376 0.000 1.205 197 c CA -0.163 55.729 56.329 -0.729 0.000 1.937 197 c CB 0.908 42.846 42.510 -0.954 0.000 2.341 197 c HN 1.050 nan 8.230 nan 0.000 0.516 198 Q N 4.088 123.678 119.800 -0.349 0.000 2.589 198 Q HA 0.525 4.865 4.340 -0.000 0.000 0.245 198 Q C -1.783 174.119 176.000 -0.163 0.000 0.931 198 Q CA -0.339 55.350 55.803 -0.191 0.000 0.730 198 Q CB 1.406 30.074 28.738 -0.117 0.000 1.315 198 Q HN 0.722 nan 8.270 nan 0.000 0.469 199 V N 2.977 122.800 119.914 -0.152 0.000 2.465 199 V HA 0.483 4.603 4.120 -0.000 0.000 0.279 199 V C 0.112 176.146 176.094 -0.100 0.000 1.045 199 V CA -0.149 62.068 62.300 -0.139 0.000 0.938 199 V CB 1.603 33.325 31.823 -0.169 0.000 0.986 199 V HN 0.749 nan 8.190 nan 0.000 0.467 200 T N 3.877 118.382 114.554 -0.081 0.000 2.829 200 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 200 T C -1.060 173.634 174.700 -0.011 0.000 0.999 200 T CA -0.325 61.750 62.100 -0.043 0.000 0.983 200 T CB 0.945 69.792 68.868 -0.035 0.000 0.968 200 T HN 0.868 nan 8.240 nan 0.000 0.446 201 H N 1.334 120.334 119.070 -0.117 0.000 2.806 201 H HA 0.309 4.864 4.556 -0.000 0.000 0.367 201 H C -0.363 174.920 175.328 -0.075 0.000 1.136 201 H CA -0.671 55.300 56.048 -0.128 0.000 1.178 201 H CB 1.041 30.703 29.762 -0.167 0.000 1.718 201 H HN 0.617 nan 8.280 nan 0.000 0.540 202 E N 3.338 123.274 120.200 -0.439 0.000 0.853 202 E HA -0.281 4.069 4.350 -0.000 0.000 0.299 202 E C 0.851 177.314 176.600 -0.229 0.000 0.552 202 E CA 1.520 57.703 56.400 -0.362 0.000 1.062 202 E CB -0.863 28.548 29.700 -0.482 0.000 0.733 202 E HN 1.042 nan 8.360 nan 0.000 0.318 203 G N 2.193 110.917 108.800 -0.126 0.000 2.498 203 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.229 203 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.229 203 G C 0.468 175.340 174.900 -0.047 0.000 1.156 203 G CA 0.278 45.333 45.100 -0.076 0.000 0.680 203 G HN 0.565 nan 8.290 nan 0.000 0.512 204 S N 0.974 116.651 115.700 -0.037 0.000 2.545 204 S HA 0.608 5.077 4.470 -0.000 0.000 0.275 204 S C 0.009 174.605 174.600 -0.006 0.000 1.299 204 S CA 0.798 58.995 58.200 -0.005 0.000 1.048 204 S CB 1.061 64.282 63.200 0.035 0.000 0.938 204 S HN 0.545 nan 8.310 nan 0.000 0.496 205 T N 4.589 119.135 114.554 -0.013 0.000 3.226 205 T HA 0.310 4.660 4.350 -0.000 0.000 0.378 205 T C -0.112 174.569 174.700 -0.031 0.000 1.380 205 T CA -0.478 61.607 62.100 -0.025 0.000 1.396 205 T CB 0.250 69.101 68.868 -0.027 0.000 1.044 205 T HN 0.419 nan 8.240 nan 0.000 0.586 206 V N 1.746 121.638 119.914 -0.037 0.000 3.546 206 V HA 0.639 4.759 4.120 -0.000 0.000 0.296 206 V C 0.362 176.418 176.094 -0.063 0.000 1.082 206 V CA -0.611 61.663 62.300 -0.043 0.000 1.086 206 V CB 1.158 32.956 31.823 -0.040 0.000 1.174 206 V HN 0.858 nan 8.190 nan 0.000 0.464 207 E N 0.236 120.398 120.200 -0.064 0.000 2.537 207 E HA 0.410 4.760 4.350 -0.000 0.000 0.301 207 E C -1.849 174.710 176.600 -0.068 0.000 0.990 207 E CA -0.801 55.551 56.400 -0.079 0.000 0.828 207 E CB 1.339 31.003 29.700 -0.060 0.000 1.243 207 E HN 0.562 nan 8.360 nan 0.000 0.414 208 K N 2.183 122.531 120.400 -0.087 0.000 2.385 208 K HA 0.657 4.977 4.320 -0.000 0.000 0.248 208 K C -0.938 175.644 176.600 -0.029 0.000 0.955 208 K CA -0.886 55.367 56.287 -0.057 0.000 0.816 208 K CB 2.032 34.492 32.500 -0.066 0.000 1.250 208 K HN 0.582 nan 8.250 nan 0.000 0.434 209 T N 0.108 114.671 114.554 0.015 0.000 2.907 209 T HA 0.651 5.001 4.350 -0.000 0.000 0.292 209 T C -0.983 173.786 174.700 0.115 0.000 1.043 209 T CA -0.643 61.498 62.100 0.068 0.000 1.003 209 T CB 2.002 70.895 68.868 0.042 0.000 1.084 209 T HN 0.256 nan 8.240 nan 0.000 0.483 210 V N 0.525 120.560 119.914 0.202 0.000 3.178 210 V HA 0.906 5.026 4.120 -0.000 0.000 0.302 210 V C -1.639 174.626 176.094 0.286 0.000 1.262 210 V CA -0.559 61.904 62.300 0.273 0.000 1.030 210 V CB 2.210 34.259 31.823 0.377 0.000 1.074 210 V HN 1.224 nan 8.190 nan 0.000 0.438 211 A N 4.121 127.086 122.820 0.243 0.000 2.555 211 A HA 0.842 5.162 4.320 -0.000 0.000 0.297 211 A C -3.149 174.478 177.584 0.071 0.000 1.060 211 A CA -1.146 50.927 52.037 0.059 0.000 0.710 211 A CB 1.808 20.811 19.000 0.005 0.000 1.282 211 A HN 0.562 nan 8.150 nan 0.000 0.399 212 P HA 0.175 nan 4.420 nan 0.000 0.258 212 P C -0.116 177.230 177.300 0.077 0.000 1.172 212 P CA 0.915 64.018 63.100 0.004 0.000 0.762 212 P CB 0.044 31.549 31.700 -0.324 0.000 0.764 213 T N -0.450 114.201 114.554 0.161 0.000 3.262 213 T HA 0.538 4.888 4.350 -0.000 0.000 0.336 213 T C -0.864 173.901 174.700 0.107 0.000 0.911 213 T CA -0.640 61.521 62.100 0.103 0.000 1.154 213 T CB 0.530 69.445 68.868 0.078 0.000 1.007 213 T HN 0.252 nan 8.240 nan 0.000 0.488 214 E N 1.486 121.742 120.200 0.094 0.000 3.683 214 E HA 0.265 4.615 4.350 -0.000 0.000 0.388 214 E C 0.026 176.668 176.600 0.070 0.000 1.016 214 E CA -0.665 55.784 56.400 0.082 0.000 0.784 214 E CB -0.293 29.465 29.700 0.096 0.000 1.309 214 E HN 0.878 nan 8.360 nan 0.000 0.485 215 C N 2.249 121.580 119.300 0.051 0.000 3.312 215 C HA -0.159 4.301 4.460 -0.000 0.000 0.257 215 C C 1.318 176.334 174.990 0.043 0.000 1.437 215 C CA 1.005 60.048 59.018 0.041 0.000 2.089 215 C CB -2.967 24.794 27.740 0.036 0.000 1.377 215 C HN 0.560 nan 8.230 nan 0.000 0.529 216 S N 0.000 115.725 115.700 0.042 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.223 58.200 0.039 0.000 1.107 216 S CB 0.000 63.217 63.200 0.028 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517