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 1xty_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKMVIVVRS DIKMGKGKIA AQVAHAAVTL VVSIINSNNL RWKEWLNEWL DATA SEQUENCE HQGQPKIIVK VNSLDEIISR AKKAETMNLP FSIIEDAGKT QLEPGTITCL DATA SEQUENCE GIGPAPENLV DSITGDLKLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 I N 2.700 123.299 120.570 0.048 0.000 2.365 2 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 2 I C -0.189 176.008 176.117 0.134 0.000 1.004 2 I CA -0.100 61.211 61.300 0.018 0.000 1.311 2 I CB 1.191 39.247 38.000 0.094 0.000 1.401 2 I HN 0.680 nan 8.210 nan 0.000 0.491 3 K N 5.600 125.994 120.400 -0.010 0.000 2.512 3 K HA 0.585 4.905 4.320 -0.000 0.000 0.263 3 K C -0.986 175.504 176.600 -0.184 0.000 0.966 3 K CA -0.851 55.466 56.287 0.051 0.000 0.851 3 K CB 3.262 35.789 32.500 0.045 0.000 1.395 3 K HN 0.497 nan 8.250 nan 0.000 0.440 4 M N 2.332 121.856 119.600 -0.126 0.000 2.364 4 M HA 0.404 4.884 4.480 -0.000 0.000 0.334 4 M C -1.601 174.647 176.300 -0.086 0.000 1.107 4 M CA -0.800 54.339 55.300 -0.269 0.000 0.988 4 M CB 1.509 33.856 32.600 -0.422 0.000 1.673 4 M HN 0.338 nan 8.290 nan 0.000 0.441 5 V N 5.804 125.652 119.914 -0.110 0.000 2.495 5 V HA 0.548 4.668 4.120 -0.000 0.000 0.298 5 V C -0.833 175.230 176.094 -0.051 0.000 1.031 5 V CA -0.663 61.603 62.300 -0.058 0.000 0.871 5 V CB 1.936 33.719 31.823 -0.065 0.000 0.988 5 V HN 0.766 nan 8.190 nan 0.000 0.432 6 I N 4.563 125.120 120.570 -0.022 0.000 2.418 6 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 6 I C -0.262 175.847 176.117 -0.013 0.000 1.008 6 I CA -0.359 60.932 61.300 -0.016 0.000 1.104 6 I CB 2.024 40.026 38.000 0.003 0.000 1.264 6 I HN 0.291 nan 8.210 nan 0.000 0.438 7 V N 7.082 126.985 119.914 -0.019 0.000 2.364 7 V HA 0.423 4.542 4.120 -0.000 0.000 0.272 7 V C 0.056 176.142 176.094 -0.013 0.000 1.036 7 V CA -0.682 61.607 62.300 -0.018 0.000 0.880 7 V CB 1.325 33.132 31.823 -0.027 0.000 0.991 7 V HN 0.413 nan 8.190 nan 0.000 0.460 8 V N 5.747 125.656 119.914 -0.008 0.000 2.532 8 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 8 V C 0.451 176.541 176.094 -0.006 0.000 1.041 8 V CA -0.928 61.370 62.300 -0.005 0.000 0.926 8 V CB 1.743 33.566 31.823 0.001 0.000 0.992 8 V HN 0.785 nan 8.190 nan 0.000 0.457 9 R N 2.204 122.700 120.500 -0.006 0.000 2.347 9 R HA 0.264 4.603 4.340 -0.000 0.000 0.304 9 R C 0.684 176.982 176.300 -0.003 0.000 1.072 9 R CA -0.149 55.947 56.100 -0.006 0.000 0.980 9 R CB 0.765 31.061 30.300 -0.006 0.000 0.986 9 R HN 0.791 nan 8.270 nan 0.000 0.448 10 S N 1.329 117.026 115.700 -0.004 0.000 2.524 10 S HA -0.080 4.390 4.470 -0.000 0.000 0.216 10 S C 0.906 175.504 174.600 -0.002 0.000 0.987 10 S CA 0.310 58.508 58.200 -0.002 0.000 0.909 10 S CB 0.161 63.359 63.200 -0.003 0.000 0.781 10 S HN 0.715 nan 8.310 nan 0.000 0.521 11 D N 2.035 122.433 120.400 -0.003 0.000 2.355 11 D HA 0.006 4.646 4.640 -0.000 0.000 0.218 11 D C 0.783 177.082 176.300 -0.001 0.000 1.004 11 D CA 0.017 54.016 54.000 -0.002 0.000 0.880 11 D CB -0.439 40.358 40.800 -0.004 0.000 0.911 11 D HN 0.537 nan 8.370 nan 0.000 0.528 12 I N -3.065 117.505 120.570 -0.000 0.000 2.676 12 I HA 0.413 4.583 4.170 -0.000 0.000 0.309 12 I C -0.077 176.042 176.117 0.003 0.000 0.990 12 I CA -1.394 59.907 61.300 0.001 0.000 1.168 12 I CB 1.744 39.746 38.000 0.002 0.000 1.343 12 I HN -0.359 nan 8.210 nan 0.000 0.482 13 K N 5.429 125.831 120.400 0.004 0.000 2.285 13 K HA 0.549 4.869 4.320 -0.000 0.000 0.286 13 K C -1.281 175.323 176.600 0.007 0.000 1.072 13 K CA -0.330 55.960 56.287 0.005 0.000 0.913 13 K CB 0.606 33.108 32.500 0.004 0.000 1.067 13 K HN 0.729 nan 8.250 nan 0.000 0.479 14 M N 3.229 122.833 119.600 0.007 0.000 2.271 14 M HA 0.274 4.754 4.480 -0.000 0.000 0.285 14 M C 0.082 176.388 176.300 0.009 0.000 1.059 14 M CA -0.906 54.400 55.300 0.009 0.000 0.940 14 M CB 2.167 34.773 32.600 0.011 0.000 1.636 14 M HN 0.733 nan 8.290 nan 0.000 0.460 15 G N 1.467 110.273 108.800 0.009 0.000 2.616 15 G HA2 0.231 4.190 3.960 -0.000 0.000 0.268 15 G HA3 0.231 4.190 3.960 -0.000 0.000 0.268 15 G C 0.682 175.588 174.900 0.010 0.000 1.213 15 G CA -0.488 44.617 45.100 0.009 0.000 0.926 15 G HN 0.940 nan 8.290 nan 0.000 0.523 16 K N -0.746 119.659 120.400 0.009 0.000 2.147 16 K HA -0.026 4.294 4.320 -0.000 0.000 0.205 16 K C 2.186 178.794 176.600 0.012 0.000 1.049 16 K CA 1.469 57.762 56.287 0.010 0.000 0.936 16 K CB -0.402 32.103 32.500 0.008 0.000 0.722 16 K HN 0.442 nan 8.250 nan 0.000 0.446 17 G N 1.835 110.642 108.800 0.011 0.000 2.402 17 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 17 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 17 G C 1.590 176.500 174.900 0.016 0.000 1.162 17 G CA 0.950 46.058 45.100 0.012 0.000 0.777 17 G HN 0.297 nan 8.290 nan 0.000 0.539 18 K N 0.655 121.065 120.400 0.017 0.000 2.026 18 K HA 0.071 4.391 4.320 -0.000 0.000 0.208 18 K C 2.392 179.008 176.600 0.026 0.000 1.048 18 K CA 0.959 57.259 56.287 0.021 0.000 0.929 18 K CB -0.538 31.974 32.500 0.018 0.000 0.713 18 K HN 0.354 nan 8.250 nan 0.000 0.439 19 I N 0.500 121.083 120.570 0.022 0.000 2.208 19 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 19 I C 2.270 178.404 176.117 0.029 0.000 1.097 19 I CA 1.346 62.660 61.300 0.023 0.000 1.363 19 I CB -0.468 37.542 38.000 0.017 0.000 1.051 19 I HN 0.280 nan 8.210 nan 0.000 0.413 20 A N 0.715 123.551 122.820 0.027 0.000 1.908 20 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 20 A C 2.543 180.150 177.584 0.039 0.000 1.181 20 A CA 1.952 54.007 52.037 0.030 0.000 0.627 20 A CB -0.807 18.207 19.000 0.023 0.000 0.818 20 A HN 0.453 nan 8.150 nan 0.000 0.445 21 A N -1.081 121.763 122.820 0.039 0.000 1.902 21 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 21 A C 2.129 179.764 177.584 0.086 0.000 1.181 21 A CA 1.628 53.694 52.037 0.048 0.000 0.623 21 A CB -0.457 18.565 19.000 0.037 0.000 0.818 21 A HN 0.510 nan 8.150 nan 0.000 0.443 22 Q N -0.235 119.615 119.800 0.082 0.000 2.084 22 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 22 Q C 2.322 178.377 176.000 0.090 0.000 0.978 22 Q CA 1.606 57.468 55.803 0.097 0.000 0.844 22 Q CB -0.905 27.864 28.738 0.051 0.000 0.898 22 Q HN 0.477 nan 8.270 nan 0.000 0.426 23 V N 1.357 121.310 119.914 0.065 0.000 2.427 23 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 23 V C 2.373 178.515 176.094 0.080 0.000 1.051 23 V CA 1.658 63.993 62.300 0.058 0.000 1.048 23 V CB -1.017 30.834 31.823 0.046 0.000 0.666 23 V HN 0.325 nan 8.190 nan 0.000 0.456 24 A N -0.954 121.918 122.820 0.087 0.000 1.969 24 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 24 A C 2.196 179.858 177.584 0.129 0.000 1.169 24 A CA 1.874 53.965 52.037 0.090 0.000 0.635 24 A CB -0.743 18.294 19.000 0.061 0.000 0.810 24 A HN 0.650 nan 8.150 nan 0.000 0.445 25 H N 0.392 119.475 119.070 0.022 0.000 2.357 25 H HA 0.020 4.576 4.556 -0.001 0.000 0.301 25 H C 2.309 177.644 175.328 0.012 0.000 1.082 25 H CA 1.593 57.651 56.048 0.016 0.000 1.342 25 H CB -0.517 29.253 29.762 0.013 0.000 1.389 25 H HN 0.380 nan 8.280 nan 0.000 0.511 26 A N 0.845 123.735 122.820 0.116 0.000 1.902 26 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 26 A C 2.733 180.337 177.584 0.034 0.000 1.181 26 A CA 2.117 54.165 52.037 0.019 0.000 0.623 26 A CB -1.156 17.841 19.000 -0.004 0.000 0.818 26 A HN 0.547 nan 8.150 nan 0.000 0.443 27 A N -0.683 122.176 122.820 0.065 0.000 1.873 27 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 27 A C 2.237 179.869 177.584 0.080 0.000 1.186 27 A CA 1.760 53.838 52.037 0.068 0.000 0.616 27 A CB -0.920 18.160 19.000 0.133 0.000 0.823 27 A HN 0.388 nan 8.150 nan 0.000 0.442 28 V N -0.313 119.663 119.914 0.104 0.000 2.358 28 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 28 V C 2.731 178.872 176.094 0.079 0.000 1.047 28 V CA 2.432 64.789 62.300 0.094 0.000 1.035 28 V CB -1.242 30.628 31.823 0.078 0.000 0.658 28 V HN 0.593 nan 8.190 nan 0.000 0.452 29 T N 0.372 114.986 114.554 0.100 0.000 2.720 29 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 29 T C 1.884 176.582 174.700 -0.004 0.000 1.037 29 T CA 1.528 63.666 62.100 0.064 0.000 1.144 29 T CB -0.279 68.628 68.868 0.064 0.000 0.864 29 T HN 0.272 nan 8.240 nan 0.000 0.444 30 L N 0.490 121.691 121.223 -0.037 0.000 1.994 30 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 30 L C 2.689 179.518 176.870 -0.068 0.000 1.071 30 L CA 1.110 55.887 54.840 -0.104 0.000 0.745 30 L CB -0.672 41.290 42.059 -0.162 0.000 0.892 30 L HN 0.137 nan 8.230 nan 0.000 0.431 31 V N -0.641 119.262 119.914 -0.017 0.000 2.287 31 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 31 V C 2.382 178.510 176.094 0.058 0.000 1.053 31 V CA 1.717 64.044 62.300 0.045 0.000 1.027 31 V CB -0.330 31.570 31.823 0.127 0.000 0.646 31 V HN 0.221 nan 8.190 nan 0.000 0.447 32 V N 0.867 120.811 119.914 0.051 0.000 2.427 32 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 32 V C 2.691 178.813 176.094 0.047 0.000 1.051 32 V CA 2.138 64.468 62.300 0.050 0.000 1.048 32 V CB -0.722 31.127 31.823 0.044 0.000 0.666 32 V HN 0.783 nan 8.190 nan 0.000 0.456 33 S N 0.008 115.727 115.700 0.032 0.000 2.402 33 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 33 S C 1.936 176.603 174.600 0.111 0.000 1.021 33 S CA 1.507 59.733 58.200 0.043 0.000 0.974 33 S CB -0.556 62.638 63.200 -0.010 0.000 0.800 33 S HN 0.545 nan 8.310 nan 0.000 0.484 34 I N 1.233 121.870 120.570 0.111 0.000 2.233 34 I HA -0.062 4.108 4.170 -0.000 0.000 0.243 34 I C 2.399 178.610 176.117 0.157 0.000 1.093 34 I CA 1.159 62.583 61.300 0.206 0.000 1.380 34 I CB -0.349 37.740 38.000 0.147 0.000 1.067 34 I HN 0.266 nan 8.210 nan 0.000 0.413 35 I N 1.062 121.697 120.570 0.108 0.000 2.286 35 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 35 I C 1.663 177.819 176.117 0.064 0.000 1.115 35 I CA 1.280 62.631 61.300 0.085 0.000 1.392 35 I CB -0.436 37.609 38.000 0.075 0.000 1.065 35 I HN 0.309 nan 8.210 nan 0.000 0.418 36 N N 0.565 119.302 118.700 0.062 0.000 2.461 36 N HA -0.014 4.725 4.740 -0.000 0.000 0.188 36 N C 0.830 176.361 175.510 0.035 0.000 1.134 36 N CA 0.316 53.391 53.050 0.042 0.000 0.878 36 N CB -0.066 38.443 38.487 0.036 0.000 0.972 36 N HN 0.373 nan 8.380 nan 0.000 0.456 37 S N 0.883 116.616 115.700 0.056 0.000 2.671 37 S HA 0.255 4.725 4.470 -0.000 0.000 0.272 37 S C 0.670 175.251 174.600 -0.033 0.000 1.174 37 S CA -0.582 57.628 58.200 0.017 0.000 1.004 37 S CB 0.807 64.044 63.200 0.062 0.000 1.077 37 S HN 0.301 nan 8.310 nan 0.000 0.553 38 N N -1.138 117.501 118.700 -0.102 0.000 2.291 38 N HA 0.135 4.875 4.740 -0.000 0.000 0.244 38 N C -0.793 174.604 175.510 -0.189 0.000 1.216 38 N CA -0.496 52.486 53.050 -0.113 0.000 0.879 38 N CB -0.626 37.800 38.487 -0.101 0.000 1.167 38 N HN 0.652 nan 8.380 nan 0.000 0.515 39 N N 0.909 119.444 118.700 -0.274 0.000 2.439 39 N HA 0.190 4.930 4.740 -0.000 0.000 0.243 39 N C 0.734 176.073 175.510 -0.285 0.000 1.088 39 N CA -0.314 52.463 53.050 -0.455 0.000 0.940 39 N CB 0.537 38.409 38.487 -1.025 0.000 1.180 39 N HN 0.142 nan 8.380 nan 0.000 0.505 40 L N 2.215 123.293 121.223 -0.242 0.000 2.042 40 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 40 L C 2.549 179.284 176.870 -0.225 0.000 1.076 40 L CA 0.961 55.694 54.840 -0.177 0.000 0.749 40 L CB -0.320 41.649 42.059 -0.151 0.000 0.893 40 L HN 0.568 nan 8.230 nan 0.000 0.432 41 R N -0.169 120.122 120.500 -0.347 0.000 2.073 41 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 41 R C 2.014 177.943 176.300 -0.619 0.000 1.134 41 R CA 1.749 57.509 56.100 -0.566 0.000 0.952 41 R CB -0.611 29.292 30.300 -0.661 0.000 0.850 41 R HN 0.259 nan 8.270 nan 0.000 0.433 42 W N 1.176 122.156 121.300 -0.534 0.000 2.338 42 W HA -0.072 4.588 4.660 -0.000 0.000 0.304 42 W C 1.898 178.367 176.519 -0.084 0.000 1.212 42 W CA 1.077 58.280 57.345 -0.236 0.000 1.264 42 W CB -0.723 28.689 29.460 -0.080 0.000 1.142 42 W HN 0.216 nan 8.180 nan 0.000 0.512 43 K N 0.044 120.523 120.400 0.130 0.000 2.097 43 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 43 K C 1.771 178.425 176.600 0.091 0.000 1.050 43 K CA 1.577 57.928 56.287 0.107 0.000 0.938 43 K CB -0.277 32.254 32.500 0.052 0.000 0.718 43 K HN 0.223 nan 8.250 nan 0.000 0.442 44 E N -0.192 120.010 120.200 0.003 0.000 2.047 44 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 44 E C 1.848 178.559 176.600 0.184 0.000 0.987 44 E CA 0.905 57.321 56.400 0.026 0.000 0.799 44 E CB -0.052 29.601 29.700 -0.079 0.000 0.752 44 E HN 0.379 nan 8.360 nan 0.000 0.449 45 W N 0.859 122.224 121.300 0.107 0.000 2.363 45 W HA -0.109 4.552 4.660 0.000 0.000 0.296 45 W C 2.219 178.817 176.519 0.132 0.000 1.212 45 W CA 0.327 57.729 57.345 0.095 0.000 1.260 45 W CB -1.116 28.375 29.460 0.052 0.000 1.131 45 W HN 0.171 nan 8.180 nan 0.000 0.530 46 L N 1.534 122.972 121.223 0.359 0.000 2.017 46 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 46 L C 1.991 179.087 176.870 0.376 0.000 1.073 46 L CA 2.002 57.041 54.840 0.332 0.000 0.745 46 L CB -1.185 41.020 42.059 0.243 0.000 0.894 46 L HN -0.149 nan 8.230 nan 0.000 0.432 47 N N 0.054 118.922 118.700 0.279 0.000 2.104 47 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 47 N C 1.692 177.379 175.510 0.295 0.000 1.024 47 N CA 1.848 55.057 53.050 0.263 0.000 0.853 47 N CB -0.205 38.373 38.487 0.150 0.000 1.008 47 N HN 0.579 nan 8.380 nan 0.000 0.424 48 E N -0.330 120.008 120.200 0.229 0.000 2.077 48 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 48 E C 1.740 178.517 176.600 0.295 0.000 0.989 48 E CA 0.672 57.188 56.400 0.193 0.000 0.800 48 E CB -0.230 29.586 29.700 0.193 0.000 0.746 48 E HN 0.419 nan 8.360 nan 0.000 0.452 49 W N 1.771 123.151 121.300 0.133 0.000 2.338 49 W HA -0.164 4.495 4.660 -0.001 0.000 0.304 49 W C 1.702 178.282 176.519 0.101 0.000 1.212 49 W CA 1.370 58.772 57.345 0.095 0.000 1.264 49 W CB -0.308 29.199 29.460 0.079 0.000 1.142 49 W HN -0.043 nan 8.180 nan 0.000 0.512 50 L N -0.627 120.690 121.223 0.155 0.000 2.046 50 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 50 L C 2.373 179.200 176.870 -0.072 0.000 1.077 50 L CA 1.693 56.482 54.840 -0.084 0.000 0.747 50 L CB -1.150 40.948 42.059 0.065 0.000 0.896 50 L HN -0.033 nan 8.230 nan 0.000 0.432 51 H N -0.533 118.521 119.070 -0.026 0.000 2.491 51 H HA -0.119 4.437 4.556 -0.001 0.000 0.290 51 H C 1.833 177.134 175.328 -0.046 0.000 1.050 51 H CA 0.979 57.014 56.048 -0.022 0.000 1.309 51 H CB 0.024 29.800 29.762 0.022 0.000 1.392 51 H HN 0.372 nan 8.280 nan 0.000 0.554 52 Q N -0.702 119.129 119.800 0.052 0.000 2.320 52 Q HA 0.162 4.502 4.340 -0.000 0.000 0.201 52 Q C 0.701 176.637 176.000 -0.108 0.000 0.910 52 Q CA 0.347 56.147 55.803 -0.005 0.000 0.946 52 Q CB 0.946 29.709 28.738 0.042 0.000 1.062 52 Q HN 0.606 nan 8.270 nan 0.000 0.503 53 G N 1.171 109.851 108.800 -0.199 0.000 2.131 53 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.223 53 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.223 53 G C 0.011 174.662 174.900 -0.414 0.000 0.990 53 G CA -0.026 44.926 45.100 -0.246 0.000 0.671 53 G HN 0.411 nan 8.290 nan 0.000 0.521 54 Q N -2.163 117.151 119.800 -0.810 0.000 2.451 54 Q HA -0.164 4.176 4.340 -0.000 0.000 0.305 54 Q C -2.153 173.539 176.000 -0.514 0.000 1.345 54 Q CA 0.786 55.693 55.803 -1.493 0.000 0.854 54 Q CB -1.523 26.494 28.738 -1.202 0.000 1.162 54 Q HN 0.579 nan 8.270 nan 0.000 0.440 55 P HA -0.032 nan 4.420 nan 0.000 0.262 55 P C -0.375 177.136 177.300 0.352 0.000 1.182 55 P CA 0.829 64.003 63.100 0.123 0.000 0.761 55 P CB 0.608 32.386 31.700 0.130 0.000 0.795 56 K N 2.967 123.492 120.400 0.208 0.000 2.375 56 K HA 0.631 4.951 4.320 -0.000 0.000 0.249 56 K C -0.608 176.050 176.600 0.096 0.000 0.942 56 K CA -0.737 55.666 56.287 0.194 0.000 0.806 56 K CB 2.111 34.727 32.500 0.193 0.000 1.227 56 K HN 0.346 nan 8.250 nan 0.000 0.430 57 I N 3.635 124.243 120.570 0.063 0.000 2.410 57 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 57 I C -0.643 175.486 176.117 0.020 0.000 1.009 57 I CA -0.671 60.647 61.300 0.030 0.000 1.111 57 I CB 1.402 39.409 38.000 0.011 0.000 1.262 57 I HN 0.390 nan 8.210 nan 0.000 0.443 58 I N 7.556 128.137 120.570 0.019 0.000 2.330 58 I HA 0.326 4.495 4.170 -0.000 0.000 0.286 58 I C 0.160 176.280 176.117 0.005 0.000 1.025 58 I CA -0.681 60.627 61.300 0.014 0.000 1.197 58 I CB 1.086 39.098 38.000 0.020 0.000 1.358 58 I HN 0.332 nan 8.210 nan 0.000 0.467 59 V N 3.741 123.654 119.914 -0.002 0.000 3.177 59 V HA 0.728 4.848 4.120 -0.000 0.000 0.319 59 V C -0.477 175.613 176.094 -0.007 0.000 1.125 59 V CA -0.761 61.535 62.300 -0.006 0.000 1.029 59 V CB 1.961 33.777 31.823 -0.012 0.000 1.119 59 V HN 0.796 nan 8.190 nan 0.000 0.452 60 K N 0.657 121.052 120.400 -0.008 0.000 2.444 60 K HA 0.910 5.230 4.320 -0.000 0.000 0.252 60 K C -1.255 175.338 176.600 -0.012 0.000 0.993 60 K CA -0.747 55.535 56.287 -0.009 0.000 0.847 60 K CB 2.408 34.904 32.500 -0.005 0.000 1.340 60 K HN 1.310 nan 8.250 nan 0.000 0.446 61 V N -1.328 118.579 119.914 -0.012 0.000 3.049 61 V HA 0.439 4.559 4.120 -0.000 0.000 0.309 61 V C -0.997 175.090 176.094 -0.011 0.000 1.148 61 V CA -0.995 61.296 62.300 -0.014 0.000 0.990 61 V CB 1.680 33.492 31.823 -0.018 0.000 1.039 61 V HN 1.003 nan 8.190 nan 0.000 0.430 62 N N 0.790 119.483 118.700 -0.011 0.000 2.279 62 N HA 0.370 5.110 4.740 -0.000 0.000 0.226 62 N C -0.011 175.493 175.510 -0.009 0.000 1.126 62 N CA 0.300 53.345 53.050 -0.009 0.000 0.846 62 N CB 0.430 38.912 38.487 -0.007 0.000 1.050 62 N HN 1.164 nan 8.380 nan 0.000 0.502 63 S N -1.529 114.165 115.700 -0.012 0.000 2.537 63 S HA 0.293 4.762 4.470 -0.000 0.000 0.271 63 S C 0.115 174.707 174.600 -0.014 0.000 1.148 63 S CA -0.979 57.214 58.200 -0.012 0.000 0.868 63 S CB 0.878 64.071 63.200 -0.012 0.000 1.115 63 S HN -0.005 nan 8.310 nan 0.000 0.461 64 L N 1.530 122.746 121.223 -0.013 0.000 2.083 64 L HA 0.077 4.416 4.340 -0.000 0.000 0.209 64 L C 1.691 178.550 176.870 -0.020 0.000 1.083 64 L CA 2.161 56.992 54.840 -0.015 0.000 0.752 64 L CB -0.919 41.133 42.059 -0.011 0.000 0.899 64 L HN 0.847 nan 8.230 nan 0.000 0.433 65 D N -0.154 120.235 120.400 -0.019 0.000 2.182 65 D HA -0.200 4.440 4.640 -0.000 0.000 0.201 65 D C 2.010 178.293 176.300 -0.029 0.000 0.986 65 D CA 1.414 55.400 54.000 -0.023 0.000 0.847 65 D CB -0.045 40.744 40.800 -0.019 0.000 0.942 65 D HN 0.564 nan 8.370 nan 0.000 0.467 66 E N -0.013 120.171 120.200 -0.027 0.000 2.204 66 E HA -0.045 4.304 4.350 -0.000 0.000 0.194 66 E C 2.187 178.763 176.600 -0.040 0.000 0.989 66 E CA 0.216 56.598 56.400 -0.031 0.000 0.824 66 E CB 0.185 29.870 29.700 -0.026 0.000 0.756 66 E HN 0.335 nan 8.360 nan 0.000 0.477 67 I N 0.851 121.398 120.570 -0.038 0.000 2.333 67 I HA -0.194 3.976 4.170 -0.000 0.000 0.246 67 I C 2.069 178.147 176.117 -0.064 0.000 1.106 67 I CA 0.473 61.745 61.300 -0.046 0.000 1.411 67 I CB 0.000 37.980 38.000 -0.033 0.000 1.082 67 I HN 0.127 nan 8.210 nan 0.000 0.420 68 I N 0.205 120.741 120.570 -0.056 0.000 2.226 68 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 68 I C 2.783 178.847 176.117 -0.088 0.000 1.100 68 I CA 1.372 62.630 61.300 -0.070 0.000 1.374 68 I CB -1.401 36.571 38.000 -0.047 0.000 1.057 68 I HN 0.206 nan 8.210 nan 0.000 0.413 69 S N 0.930 116.588 115.700 -0.070 0.000 2.370 69 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 69 S C 2.180 176.725 174.600 -0.091 0.000 1.033 69 S CA 1.383 59.541 58.200 -0.069 0.000 1.011 69 S CB -0.092 63.077 63.200 -0.051 0.000 0.852 69 S HN 0.410 nan 8.310 nan 0.000 0.457 70 R N 0.371 120.813 120.500 -0.096 0.000 2.153 70 R HA 0.169 4.508 4.340 -0.000 0.000 0.218 70 R C 2.587 178.780 176.300 -0.178 0.000 1.072 70 R CA 0.935 56.969 56.100 -0.111 0.000 0.990 70 R CB -0.410 29.838 30.300 -0.086 0.000 0.889 70 R HN 0.494 nan 8.270 nan 0.000 0.452 71 A N 1.578 124.260 122.820 -0.229 0.000 1.930 71 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 71 A C 2.057 179.338 177.584 -0.506 0.000 1.175 71 A CA 1.053 52.823 52.037 -0.444 0.000 0.627 71 A CB -0.230 18.528 19.000 -0.403 0.000 0.815 71 A HN 0.010 nan 8.150 nan 0.000 0.443 72 K N 0.391 120.617 120.400 -0.289 0.000 2.097 72 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 72 K C 1.949 178.451 176.600 -0.163 0.000 1.050 72 K CA 1.840 58.002 56.287 -0.208 0.000 0.938 72 K CB -0.256 32.171 32.500 -0.121 0.000 0.718 72 K HN 0.459 nan 8.250 nan 0.000 0.442 73 K N 0.102 120.416 120.400 -0.143 0.000 2.026 73 K HA -0.075 4.244 4.320 -0.000 0.000 0.208 73 K C 2.042 178.587 176.600 -0.091 0.000 1.048 73 K CA 1.366 57.597 56.287 -0.094 0.000 0.929 73 K CB -0.214 32.238 32.500 -0.081 0.000 0.713 73 K HN 0.179 nan 8.250 nan 0.000 0.439 74 A N 1.366 124.097 122.820 -0.148 0.000 1.908 74 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 74 A C 2.115 179.686 177.584 -0.022 0.000 1.181 74 A CA 1.874 53.852 52.037 -0.099 0.000 0.627 74 A CB -0.652 18.257 19.000 -0.152 0.000 0.818 74 A HN 0.483 nan 8.150 nan 0.000 0.445 75 E N -0.110 119.996 120.200 -0.157 0.000 2.051 75 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 75 E C 1.955 178.612 176.600 0.095 0.000 0.991 75 E CA 1.948 58.370 56.400 0.037 0.000 0.799 75 E CB -0.526 29.115 29.700 -0.099 0.000 0.748 75 E HN 0.500 nan 8.360 nan 0.000 0.449 76 T N 1.153 115.722 114.554 0.025 0.000 2.833 76 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 76 T C 1.735 176.478 174.700 0.073 0.000 1.054 76 T CA 1.502 63.627 62.100 0.042 0.000 1.135 76 T CB -0.145 68.728 68.868 0.010 0.000 0.869 76 T HN 0.238 nan 8.240 nan 0.000 0.466 77 M N 1.052 120.701 119.600 0.081 0.000 2.568 77 M HA 0.184 4.664 4.480 -0.000 0.000 0.226 77 M C -0.064 176.356 176.300 0.199 0.000 1.148 77 M CA -0.011 55.357 55.300 0.113 0.000 1.007 77 M CB -0.035 32.613 32.600 0.080 0.000 1.651 77 M HN 0.102 nan 8.290 nan 0.000 0.488 78 N N 1.901 120.745 118.700 0.240 0.000 2.725 78 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 78 N C -1.037 174.822 175.510 0.581 0.000 1.031 78 N CA 0.781 54.062 53.050 0.384 0.000 0.720 78 N CB -1.510 37.150 38.487 0.288 0.000 0.930 78 N HN 0.430 nan 8.380 nan 0.000 0.543 79 L N -0.068 121.385 121.223 0.384 0.000 2.334 79 L HA 0.557 4.897 4.340 -0.000 0.000 0.272 79 L C -1.936 174.852 176.870 -0.136 0.000 1.020 79 L CA -1.922 53.022 54.840 0.172 0.000 0.812 79 L CB 1.250 43.347 42.059 0.062 0.000 1.264 79 L HN -0.207 nan 8.230 nan 0.000 0.439 80 P HA 0.207 nan 4.420 nan 0.000 0.271 80 P C -1.232 175.897 177.300 -0.284 0.000 1.216 80 P CA 0.075 62.613 63.100 -0.936 0.000 0.771 80 P CB 0.406 31.448 31.700 -1.097 0.000 0.864 81 F N -0.801 118.980 119.950 -0.283 0.000 2.668 81 F HA 0.767 5.293 4.527 -0.000 0.000 0.309 81 F C -1.278 174.449 175.800 -0.121 0.000 1.117 81 F CA -1.134 56.762 58.000 -0.174 0.000 0.951 81 F CB 1.290 40.221 39.000 -0.115 0.000 1.323 81 F HN 0.292 nan 8.300 nan 0.000 0.451 82 S N 2.207 117.947 115.700 0.067 0.000 2.619 82 S HA 0.761 5.230 4.470 -0.000 0.000 0.280 82 S C -1.314 173.330 174.600 0.073 0.000 1.150 82 S CA -0.645 57.541 58.200 -0.023 0.000 0.978 82 S CB 1.269 64.418 63.200 -0.085 0.000 1.041 82 S HN 0.786 nan 8.310 nan 0.000 0.485 83 I N 3.873 124.487 120.570 0.073 0.000 2.328 83 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 83 I C -0.633 175.452 176.117 -0.053 0.000 1.012 83 I CA -0.838 60.490 61.300 0.046 0.000 1.195 83 I CB 0.982 39.039 38.000 0.094 0.000 1.350 83 I HN 0.528 nan 8.210 nan 0.000 0.464 84 I N 6.436 126.947 120.570 -0.099 0.000 2.353 84 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 84 I C 0.336 176.385 176.117 -0.114 0.000 0.992 84 I CA -0.363 60.817 61.300 -0.199 0.000 1.268 84 I CB 1.054 38.896 38.000 -0.264 0.000 1.387 84 I HN 0.595 nan 8.210 nan 0.000 0.478 85 E N 3.807 123.946 120.200 -0.103 0.000 2.227 85 E HA 0.234 4.583 4.350 -0.000 0.000 0.268 85 E C -0.777 175.821 176.600 -0.003 0.000 0.907 85 E CA -0.845 55.534 56.400 -0.034 0.000 0.786 85 E CB 2.347 32.039 29.700 -0.014 0.000 1.191 85 E HN 0.459 nan 8.360 nan 0.000 0.411 86 D N 0.969 121.378 120.400 0.014 0.000 2.399 86 D HA 0.048 4.688 4.640 -0.000 0.000 0.241 86 D C 0.112 176.439 176.300 0.044 0.000 1.133 86 D CA 0.138 54.160 54.000 0.036 0.000 0.890 86 D CB 1.315 42.130 40.800 0.026 0.000 1.201 86 D HN 0.546 nan 8.370 nan 0.000 0.432 87 A N 2.143 124.997 122.820 0.056 0.000 2.251 87 A HA 0.298 4.618 4.320 -0.000 0.000 0.209 87 A C 1.416 179.018 177.584 0.031 0.000 1.187 87 A CA 0.741 52.807 52.037 0.048 0.000 0.823 87 A CB -0.276 18.755 19.000 0.052 0.000 0.846 87 A HN 0.840 nan 8.150 nan 0.000 0.486 88 G N 0.045 108.861 108.800 0.027 0.000 2.249 88 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 88 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 88 G C 0.805 175.715 174.900 0.017 0.000 1.036 88 G CA 0.713 45.825 45.100 0.020 0.000 0.824 88 G HN 0.381 nan 8.290 nan 0.000 0.504 89 K N -0.815 119.596 120.400 0.018 0.000 2.314 89 K HA 0.125 4.445 4.320 -0.000 0.000 0.198 89 K C 1.556 178.164 176.600 0.012 0.000 1.045 89 K CA 1.205 57.500 56.287 0.014 0.000 0.988 89 K CB 0.193 32.701 32.500 0.014 0.000 0.783 89 K HN 0.550 nan 8.250 nan 0.000 0.484 90 T N -0.987 113.575 114.554 0.013 0.000 2.678 90 T HA 0.136 4.485 4.350 -0.000 0.000 0.260 90 T C 0.931 175.638 174.700 0.011 0.000 0.932 90 T CA -0.368 61.738 62.100 0.011 0.000 1.043 90 T CB 0.953 69.828 68.868 0.012 0.000 1.413 90 T HN 0.015 nan 8.240 nan 0.000 0.568 91 Q N -0.121 119.685 119.800 0.009 0.000 2.028 91 Q HA -0.177 4.163 4.340 -0.000 0.000 0.215 91 Q C 0.635 176.641 176.000 0.009 0.000 1.041 91 Q CA 1.772 57.580 55.803 0.008 0.000 0.897 91 Q CB -0.862 27.880 28.738 0.008 0.000 1.017 91 Q HN 0.527 nan 8.270 nan 0.000 0.418 92 L N 2.038 123.267 121.223 0.010 0.000 2.573 92 L HA -0.092 4.248 4.340 -0.000 0.000 0.290 92 L C 0.623 177.500 176.870 0.011 0.000 1.247 92 L CA -0.019 54.827 54.840 0.010 0.000 0.876 92 L CB 0.019 42.085 42.059 0.012 0.000 1.123 92 L HN 0.262 nan 8.230 nan 0.000 0.505 93 E N 4.257 124.463 120.200 0.009 0.000 2.354 93 E HA 0.190 4.540 4.350 -0.000 0.000 0.269 93 E C -2.109 174.498 176.600 0.012 0.000 1.036 93 E CA -1.683 54.723 56.400 0.010 0.000 0.876 93 E CB 0.652 30.357 29.700 0.008 0.000 1.009 93 E HN 0.311 nan 8.360 nan 0.000 0.416 94 P HA -0.014 nan 4.420 nan 0.000 0.268 94 P C 0.637 177.945 177.300 0.014 0.000 1.205 94 P CA 0.539 63.648 63.100 0.016 0.000 0.771 94 P CB 0.711 32.421 31.700 0.017 0.000 0.858 95 G N 1.835 110.643 108.800 0.015 0.000 2.213 95 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.226 95 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.226 95 G C 0.225 175.129 174.900 0.006 0.000 0.992 95 G CA -0.041 45.066 45.100 0.011 0.000 0.632 95 G HN 0.629 nan 8.290 nan 0.000 0.511 96 T N 2.250 116.808 114.554 0.007 0.000 2.817 96 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 96 T C 0.997 175.696 174.700 -0.001 0.000 0.958 96 T CA 0.132 62.234 62.100 0.004 0.000 1.157 96 T CB 0.834 69.706 68.868 0.005 0.000 0.898 96 T HN 0.327 nan 8.240 nan 0.000 0.536 97 I N 4.146 124.714 120.570 -0.004 0.000 2.517 97 I HA 0.041 4.211 4.170 -0.000 0.000 0.285 97 I C 1.841 177.952 176.117 -0.010 0.000 1.106 97 I CA -0.010 61.283 61.300 -0.010 0.000 1.402 97 I CB 0.941 38.936 38.000 -0.008 0.000 1.399 97 I HN 0.823 nan 8.210 nan 0.000 0.535 98 T N 1.457 116.002 114.554 -0.015 0.000 3.018 98 T HA 0.147 4.497 4.350 -0.000 0.000 0.246 98 T C 0.426 175.119 174.700 -0.012 0.000 1.026 98 T CA 0.100 62.194 62.100 -0.009 0.000 1.081 98 T CB 0.105 68.972 68.868 -0.002 0.000 0.970 98 T HN 0.756 nan 8.240 nan 0.000 0.475 99 C N -0.013 119.274 119.300 -0.021 0.000 3.306 99 C HA 0.861 5.321 4.460 -0.000 0.000 0.335 99 C C -1.989 172.988 174.990 -0.021 0.000 1.382 99 C CA -1.613 57.395 59.018 -0.018 0.000 1.254 99 C CB 0.841 28.574 27.740 -0.012 0.000 1.555 99 C HN 0.521 nan 8.230 nan 0.000 0.463 100 L N 1.673 122.887 121.223 -0.015 0.000 2.409 100 L HA 0.856 5.195 4.340 -0.000 0.000 0.272 100 L C 0.110 176.975 176.870 -0.008 0.000 0.980 100 L CA 0.244 55.082 54.840 -0.003 0.000 0.826 100 L CB 1.625 43.677 42.059 -0.013 0.000 1.268 100 L HN 1.336 nan 8.230 nan 0.000 0.407 101 G N 5.439 114.238 108.800 -0.001 0.000 2.371 101 G HA2 0.705 4.665 3.960 -0.000 0.000 0.326 101 G HA3 0.705 4.665 3.960 -0.000 0.000 0.326 101 G C -1.082 173.800 174.900 -0.030 0.000 1.127 101 G CA -0.481 44.600 45.100 -0.031 0.000 0.885 101 G HN 0.613 nan 8.290 nan 0.000 0.477 102 I N 1.092 121.612 120.570 -0.084 0.000 2.569 102 I HA 0.659 4.829 4.170 -0.000 0.000 0.290 102 I C 0.587 176.577 176.117 -0.211 0.000 1.088 102 I CA -0.150 61.086 61.300 -0.107 0.000 1.047 102 I CB 2.064 40.011 38.000 -0.089 0.000 1.237 102 I HN 1.058 nan 8.210 nan 0.000 0.421 103 G N 6.670 115.307 108.800 -0.272 0.000 2.512 103 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.210 103 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.210 103 G C -3.128 171.500 174.900 -0.453 0.000 1.295 103 G CA -0.969 43.910 45.100 -0.368 0.000 0.934 103 G HN 0.441 nan 8.290 nan 0.000 0.554 104 P HA 0.527 nan 4.420 nan 0.000 0.272 104 P C -0.074 176.989 177.300 -0.396 0.000 1.223 104 P CA 1.119 63.837 63.100 -0.635 0.000 0.784 104 P CB 1.467 32.543 31.700 -1.040 0.000 0.923 105 A N 2.689 125.197 122.820 -0.519 0.000 2.566 105 A HA 0.609 4.928 4.320 -0.000 0.000 0.290 105 A C -3.053 174.094 177.584 -0.728 0.000 1.071 105 A CA -1.582 49.875 52.037 -0.967 0.000 0.658 105 A CB 0.303 18.696 19.000 -1.012 0.000 1.285 105 A HN 0.231 nan 8.150 nan 0.000 0.427 106 P HA 0.011 nan 4.420 nan 0.000 0.260 106 P C 0.707 177.840 177.300 -0.277 0.000 1.172 106 P CA 0.834 63.686 63.100 -0.414 0.000 0.760 106 P CB 0.393 31.890 31.700 -0.337 0.000 0.773 107 E N 2.837 122.937 120.200 -0.168 0.000 2.160 107 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 107 E C 0.704 177.244 176.600 -0.100 0.000 0.991 107 E CA 1.575 57.904 56.400 -0.118 0.000 0.810 107 E CB -0.690 28.972 29.700 -0.063 0.000 0.742 107 E HN 0.483 nan 8.360 nan 0.000 0.466 108 N N 0.233 118.880 118.700 -0.089 0.000 2.331 108 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 108 N C 1.713 177.178 175.510 -0.075 0.000 1.019 108 N CA 0.510 53.520 53.050 -0.065 0.000 0.881 108 N CB -0.017 38.443 38.487 -0.045 0.000 0.972 108 N HN 0.082 nan 8.380 nan 0.000 0.435 109 L N 0.756 121.912 121.223 -0.113 0.000 2.072 109 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 109 L C 1.842 178.642 176.870 -0.116 0.000 1.079 109 L CA 1.287 56.059 54.840 -0.112 0.000 0.752 109 L CB -0.325 41.629 42.059 -0.174 0.000 0.906 109 L HN -0.057 nan 8.230 nan 0.000 0.436 110 V N -0.343 119.479 119.914 -0.153 0.000 2.515 110 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 110 V C 2.105 178.145 176.094 -0.090 0.000 1.058 110 V CA 1.670 63.890 62.300 -0.133 0.000 1.064 110 V CB -0.839 30.889 31.823 -0.158 0.000 0.675 110 V HN 0.424 nan 8.190 nan 0.000 0.461 111 D N 0.792 121.146 120.400 -0.077 0.000 2.263 111 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 111 D C 2.261 178.533 176.300 -0.047 0.000 0.971 111 D CA 1.626 55.593 54.000 -0.055 0.000 0.867 111 D CB -0.114 40.658 40.800 -0.046 0.000 0.929 111 D HN 0.625 nan 8.370 nan 0.000 0.492 112 S N -0.542 115.129 115.700 -0.048 0.000 2.660 112 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 112 S C 1.665 176.241 174.600 -0.039 0.000 0.966 112 S CA 0.231 58.409 58.200 -0.037 0.000 0.940 112 S CB -0.215 62.967 63.200 -0.030 0.000 0.773 112 S HN 0.283 nan 8.310 nan 0.000 0.535 113 I N 0.425 120.966 120.570 -0.048 0.000 4.046 113 I HA 0.070 4.239 4.170 -0.000 0.000 0.285 113 I C 1.608 177.694 176.117 -0.050 0.000 1.183 113 I CA 0.810 62.079 61.300 -0.053 0.000 1.337 113 I CB 0.338 38.299 38.000 -0.065 0.000 1.478 113 I HN 0.428 nan 8.210 nan 0.000 0.452 114 T N -2.135 112.389 114.554 -0.050 0.000 3.200 114 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 114 T C 1.450 176.129 174.700 -0.035 0.000 1.009 114 T CA 0.297 62.371 62.100 -0.043 0.000 0.907 114 T CB 0.272 69.112 68.868 -0.046 0.000 1.120 114 T HN 0.241 nan 8.240 nan 0.000 0.534 115 G N 2.463 111.242 108.800 -0.034 0.000 2.625 115 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.214 115 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.214 115 G C 1.038 175.925 174.900 -0.022 0.000 1.132 115 G CA 0.822 45.905 45.100 -0.028 0.000 0.782 115 G HN 0.725 nan 8.290 nan 0.000 0.538 116 D N -0.239 120.148 120.400 -0.023 0.000 2.402 116 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 116 D C 0.665 176.954 176.300 -0.018 0.000 1.128 116 D CA -0.304 53.685 54.000 -0.019 0.000 0.833 116 D CB -0.088 40.701 40.800 -0.019 0.000 0.971 116 D HN 0.214 nan 8.370 nan 0.000 0.503 117 L N 0.319 121.530 121.223 -0.019 0.000 2.344 117 L HA 0.407 4.747 4.340 -0.000 0.000 0.272 117 L C 0.582 177.445 176.870 -0.013 0.000 1.035 117 L CA -1.008 53.822 54.840 -0.017 0.000 0.807 117 L CB 1.547 43.594 42.059 -0.019 0.000 1.237 117 L HN -0.354 nan 8.230 nan 0.000 0.442 118 K N 1.935 122.328 120.400 -0.011 0.000 2.185 118 K HA 0.456 4.776 4.320 -0.000 0.000 0.271 118 K C -0.680 175.917 176.600 -0.006 0.000 1.013 118 K CA -0.574 55.708 56.287 -0.008 0.000 0.943 118 K CB 1.066 33.562 32.500 -0.006 0.000 0.998 118 K HN 0.374 nan 8.250 nan 0.000 0.468 119 L N 3.064 124.285 121.223 -0.004 0.000 2.461 119 L HA 0.072 4.411 4.340 -0.000 0.000 0.272 119 L C 0.545 177.415 176.870 -0.000 0.000 1.197 119 L CA -0.465 54.375 54.840 -0.001 0.000 0.836 119 L CB -0.002 42.058 42.059 0.001 0.000 1.105 119 L HN 0.462 nan 8.230 nan 0.000 0.477 120 L N 0.000 121.224 121.223 0.002 0.000 2.949 120 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 120 L CA 0.000 54.842 54.840 0.003 0.000 0.813 120 L CB 0.000 42.062 42.059 0.005 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502