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 1aq3_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYSI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.055 52.037 0.029 0.000 0.836 1 A CB 0.000 19.021 19.000 0.035 0.000 0.831 2 S N 0.072 115.798 115.700 0.045 0.000 2.407 2 S HA 0.134 4.604 4.470 -0.000 0.000 0.327 2 S C -0.384 174.264 174.600 0.081 0.000 0.655 2 S CA 0.304 58.535 58.200 0.052 0.000 0.734 2 S CB -1.097 62.122 63.200 0.031 0.000 1.103 2 S HN 1.305 nan 8.310 nan 0.000 0.514 3 N N 2.713 121.483 118.700 0.117 0.000 2.280 3 N HA 0.057 4.797 4.740 -0.000 0.000 0.192 3 N C 0.198 175.896 175.510 0.313 0.000 1.109 3 N CA -0.291 52.858 53.050 0.165 0.000 0.855 3 N CB 0.157 38.728 38.487 0.141 0.000 0.974 3 N HN 0.444 nan 8.380 nan 0.000 0.482 4 F N 4.189 124.166 119.950 0.044 0.000 2.679 4 F HA 0.179 4.706 4.527 -0.000 0.000 0.351 4 F C 0.333 176.170 175.800 0.060 0.000 1.279 4 F CA -0.726 57.272 58.000 -0.003 0.000 1.227 4 F CB -1.081 37.728 39.000 -0.318 0.000 1.623 4 F HN -0.020 nan 8.300 nan 0.000 0.666 5 T N 0.665 115.427 114.554 0.347 0.000 2.907 5 T HA 0.333 4.683 4.350 -0.000 0.000 0.290 5 T C -0.462 174.537 174.700 0.498 0.000 1.066 5 T CA -1.014 61.217 62.100 0.218 0.000 1.012 5 T CB 1.830 70.794 68.868 0.161 0.000 1.184 5 T HN 0.427 nan 8.240 nan 0.000 0.522 6 Q N 0.651 120.629 119.800 0.297 0.000 2.392 6 Q HA 0.477 4.817 4.340 -0.000 0.000 0.262 6 Q C -1.261 174.939 176.000 0.333 0.000 1.003 6 Q CA -0.452 55.533 55.803 0.304 0.000 0.888 6 Q CB 0.203 29.008 28.738 0.112 0.000 1.260 6 Q HN 0.678 nan 8.270 nan 0.000 0.435 7 F N -0.380 119.576 119.950 0.010 0.000 2.686 7 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 7 F C -1.728 174.019 175.800 -0.089 0.000 1.128 7 F CA -1.353 56.612 58.000 -0.058 0.000 0.946 7 F CB 0.630 39.564 39.000 -0.111 0.000 1.336 7 F HN 0.138 nan 8.300 nan 0.000 0.457 8 V N 3.425 123.339 119.914 -0.000 0.000 2.389 8 V HA 0.114 4.234 4.120 -0.000 0.000 0.264 8 V C 0.680 176.694 176.094 -0.134 0.000 1.049 8 V CA -0.102 62.125 62.300 -0.122 0.000 0.932 8 V CB 0.623 32.420 31.823 -0.043 0.000 1.011 8 V HN 0.896 nan 8.190 nan 0.000 0.475 9 L N 6.580 127.596 121.223 -0.345 0.000 2.102 9 L HA 0.216 4.556 4.340 -0.000 0.000 0.202 9 L C 0.769 177.547 176.870 -0.153 0.000 1.076 9 L CA 1.733 56.416 54.840 -0.263 0.000 0.761 9 L CB 0.461 42.276 42.059 -0.407 0.000 0.921 9 L HN 0.440 nan 8.230 nan 0.000 0.444 10 V N 1.255 121.034 119.914 -0.224 0.000 2.378 10 V HA 0.303 4.423 4.120 -0.000 0.000 0.288 10 V C -0.963 175.064 176.094 -0.112 0.000 1.016 10 V CA -0.936 61.275 62.300 -0.149 0.000 0.840 10 V CB 1.138 32.843 31.823 -0.196 0.000 0.994 10 V HN 0.105 nan 8.190 nan 0.000 0.431 11 D N 4.179 124.543 120.400 -0.059 0.000 2.347 11 D HA 0.218 4.858 4.640 -0.000 0.000 0.235 11 D C 0.145 176.426 176.300 -0.032 0.000 1.149 11 D CA -0.131 53.843 54.000 -0.042 0.000 0.850 11 D CB 0.906 41.692 40.800 -0.023 0.000 1.061 11 D HN 0.436 nan 8.370 nan 0.000 0.487 12 N N 2.411 121.091 118.700 -0.034 0.000 2.389 12 N HA 0.220 4.960 4.740 -0.000 0.000 0.260 12 N C 0.396 175.896 175.510 -0.017 0.000 1.191 12 N CA -0.110 52.927 53.050 -0.022 0.000 0.885 12 N CB 0.897 39.370 38.487 -0.023 0.000 1.162 12 N HN 0.663 nan 8.380 nan 0.000 0.512 13 G N 0.513 109.303 108.800 -0.017 0.000 2.370 13 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.295 13 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.295 13 G C 1.119 176.010 174.900 -0.014 0.000 1.045 13 G CA 0.608 45.701 45.100 -0.013 0.000 1.199 13 G HN 0.633 nan 8.290 nan 0.000 0.513 14 G N -1.011 107.778 108.800 -0.019 0.000 2.413 14 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.259 14 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.259 14 G C 0.688 175.576 174.900 -0.020 0.000 1.003 14 G CA 1.398 46.487 45.100 -0.019 0.000 0.629 14 G HN 1.840 nan 8.290 nan 0.000 0.548 15 T N 0.404 114.947 114.554 -0.018 0.000 2.842 15 T HA 0.586 4.936 4.350 -0.000 0.000 0.308 15 T C 0.863 175.552 174.700 -0.019 0.000 1.041 15 T CA 1.067 63.157 62.100 -0.017 0.000 0.964 15 T CB 0.709 69.571 68.868 -0.011 0.000 0.972 15 T HN 1.943 nan 8.240 nan 0.000 0.460 16 G N 3.760 112.545 108.800 -0.024 0.000 2.142 16 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.225 16 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.225 16 G C -0.313 174.558 174.900 -0.048 0.000 1.015 16 G CA -0.611 44.473 45.100 -0.027 0.000 0.716 16 G HN 0.638 nan 8.290 nan 0.000 0.508 17 D N -0.481 119.883 120.400 -0.060 0.000 2.339 17 D HA 0.471 5.111 4.640 -0.000 0.000 0.245 17 D C 0.590 176.807 176.300 -0.138 0.000 1.115 17 D CA -0.043 53.903 54.000 -0.090 0.000 0.917 17 D CB 1.778 42.532 40.800 -0.076 0.000 1.192 17 D HN 0.120 nan 8.370 nan 0.000 0.428 18 V N 1.990 121.771 119.914 -0.221 0.000 2.347 18 V HA 0.278 4.398 4.120 -0.000 0.000 0.280 18 V C 0.488 176.388 176.094 -0.322 0.000 1.021 18 V CA -0.368 61.730 62.300 -0.336 0.000 0.847 18 V CB 1.555 32.970 31.823 -0.680 0.000 0.990 18 V HN 0.461 nan 8.190 nan 0.000 0.444 19 T N 4.512 118.914 114.554 -0.253 0.000 2.859 19 T HA 0.588 4.938 4.350 -0.000 0.000 0.281 19 T C -0.630 173.915 174.700 -0.259 0.000 1.005 19 T CA -0.256 61.699 62.100 -0.242 0.000 1.025 19 T CB 1.809 70.595 68.868 -0.138 0.000 0.977 19 T HN 0.367 nan 8.240 nan 0.000 0.458 20 V N 2.559 122.258 119.914 -0.357 0.000 2.540 20 V HA 0.820 4.940 4.120 -0.000 0.000 0.302 20 V C -0.480 175.587 176.094 -0.046 0.000 1.035 20 V CA -0.524 61.623 62.300 -0.255 0.000 0.873 20 V CB 1.519 33.053 31.823 -0.481 0.000 0.992 20 V HN 1.074 nan 8.190 nan 0.000 0.428 21 A N 7.297 130.190 122.820 0.121 0.000 2.374 21 A HA 0.959 5.279 4.320 -0.000 0.000 0.317 21 A C -2.902 174.755 177.584 0.123 0.000 1.094 21 A CA -2.085 50.055 52.037 0.173 0.000 0.765 21 A CB 1.722 20.741 19.000 0.031 0.000 1.268 21 A HN 0.638 nan 8.150 nan 0.000 0.438 22 P HA 0.003 nan 4.420 nan 0.000 0.261 22 P C 0.565 177.715 177.300 -0.251 0.000 1.173 22 P CA 0.923 63.633 63.100 -0.649 0.000 0.760 22 P CB 0.710 31.578 31.700 -1.387 0.000 0.783 23 S N 0.903 116.567 115.700 -0.061 0.000 2.728 23 S HA 0.253 4.723 4.470 -0.000 0.000 0.257 23 S C 0.330 174.982 174.600 0.086 0.000 1.060 23 S CA -0.184 58.032 58.200 0.026 0.000 1.126 23 S CB 0.013 63.255 63.200 0.070 0.000 1.099 23 S HN 0.427 nan 8.310 nan 0.000 0.617 24 N N -0.510 118.294 118.700 0.173 0.000 2.935 24 N HA 0.436 5.176 4.740 -0.000 0.000 0.248 24 N C -2.064 173.638 175.510 0.320 0.000 1.276 24 N CA -0.589 52.576 53.050 0.191 0.000 0.906 24 N CB 1.266 39.830 38.487 0.128 0.000 1.564 24 N HN 0.053 nan 8.380 nan 0.000 0.500 25 F N 0.993 120.967 119.950 0.041 0.000 2.901 25 F HA 0.549 5.076 4.527 0.000 0.000 0.329 25 F C 0.022 175.800 175.800 -0.038 0.000 1.185 25 F CA -0.279 57.702 58.000 -0.033 0.000 1.114 25 F CB 0.158 39.172 39.000 0.023 0.000 1.199 25 F HN 0.571 nan 8.300 nan 0.000 0.513 26 A N 1.203 124.013 122.820 -0.016 0.000 2.524 26 A HA 0.247 4.567 4.320 -0.000 0.000 0.250 26 A C 1.036 178.513 177.584 -0.179 0.000 1.078 26 A CA 0.690 52.681 52.037 -0.077 0.000 0.761 26 A CB -0.280 18.707 19.000 -0.022 0.000 1.012 26 A HN 0.541 nan 8.150 nan 0.000 0.500 27 N N 1.015 119.585 118.700 -0.217 0.000 2.818 27 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 27 N C 0.914 176.215 175.510 -0.348 0.000 1.108 27 N CA 1.791 54.704 53.050 -0.229 0.000 0.745 27 N CB -1.302 37.098 38.487 -0.145 0.000 1.104 27 N HN 2.083 nan 8.380 nan 0.000 0.557 28 G N -1.385 107.025 108.800 -0.649 0.000 2.168 28 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.263 28 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.263 28 G C 0.058 174.589 174.900 -0.614 0.000 0.977 28 G CA 0.497 45.092 45.100 -0.843 0.000 0.659 28 G HN 0.438 nan 8.290 nan 0.000 0.533 29 V N 1.416 121.068 119.914 -0.437 0.000 2.334 29 V HA 0.676 4.796 4.120 -0.000 0.000 0.267 29 V C 0.896 176.902 176.094 -0.147 0.000 1.040 29 V CA -0.300 61.882 62.300 -0.198 0.000 0.866 29 V CB 0.982 32.750 31.823 -0.091 0.000 1.019 29 V HN 0.959 nan 8.190 nan 0.000 0.468 30 A N 4.846 127.596 122.820 -0.117 0.000 2.409 30 A HA 0.540 4.860 4.320 -0.000 0.000 0.262 30 A C 0.118 177.650 177.584 -0.087 0.000 1.113 30 A CA -0.138 51.712 52.037 -0.313 0.000 0.790 30 A CB 0.330 18.819 19.000 -0.852 0.000 1.046 30 A HN 0.855 nan 8.150 nan 0.000 0.496 31 E N 2.386 122.598 120.200 0.019 0.000 2.288 31 E HA 0.527 4.877 4.350 -0.000 0.000 0.268 31 E C -1.686 175.083 176.600 0.283 0.000 0.885 31 E CA -0.616 55.931 56.400 0.246 0.000 0.767 31 E CB 1.290 31.111 29.700 0.202 0.000 1.220 31 E HN 0.746 nan 8.360 nan 0.000 0.427 32 W N 5.177 126.646 121.300 0.281 0.000 2.957 32 W HA 0.441 5.101 4.660 -0.000 0.000 0.336 32 W C -0.542 176.042 176.519 0.108 0.000 1.087 32 W CA -0.685 56.781 57.345 0.201 0.000 1.235 32 W CB 1.573 31.168 29.460 0.225 0.000 1.399 32 W HN 0.485 nan 8.180 nan 0.000 0.480 33 I N -0.013 120.717 120.570 0.267 0.000 2.934 33 I HA 0.665 4.835 4.170 -0.000 0.000 0.306 33 I C 0.332 176.512 176.117 0.105 0.000 1.110 33 I CA -0.837 60.566 61.300 0.172 0.000 1.019 33 I CB 1.876 39.955 38.000 0.133 0.000 1.227 33 I HN 0.192 nan 8.210 nan 0.000 0.434 34 S N 1.697 117.456 115.700 0.098 0.000 2.655 34 S HA 0.291 4.761 4.470 -0.000 0.000 0.265 34 S C 0.362 174.992 174.600 0.050 0.000 1.240 34 S CA -0.592 57.639 58.200 0.051 0.000 0.986 34 S CB 1.327 64.579 63.200 0.087 0.000 0.985 34 S HN 0.715 nan 8.310 nan 0.000 0.562 35 S N 1.936 117.651 115.700 0.025 0.000 3.919 35 S HA 0.318 4.788 4.470 -0.000 0.000 0.245 35 S C -0.508 174.109 174.600 0.028 0.000 1.344 35 S CA -0.572 57.640 58.200 0.020 0.000 0.896 35 S CB -1.940 61.262 63.200 0.003 0.000 1.557 35 S HN 0.637 nan 8.310 nan 0.000 0.468 36 N N 0.358 119.079 118.700 0.035 0.000 3.243 36 N HA 0.280 5.020 4.740 -0.000 0.000 0.280 36 N C -0.979 174.543 175.510 0.019 0.000 1.545 36 N CA -0.634 52.433 53.050 0.028 0.000 0.854 36 N CB 1.586 40.100 38.487 0.044 0.000 1.612 36 N HN 0.508 nan 8.380 nan 0.000 0.577 37 S N -0.251 115.451 115.700 0.004 0.000 2.600 37 S HA 0.262 4.731 4.470 -0.000 0.000 0.265 37 S C 1.022 175.627 174.600 0.008 0.000 1.325 37 S CA -0.374 57.825 58.200 -0.001 0.000 1.002 37 S CB 1.159 64.346 63.200 -0.020 0.000 0.921 37 S HN 0.471 nan 8.310 nan 0.000 0.554 38 R N 0.632 121.140 120.500 0.013 0.000 2.235 38 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 38 R C 2.242 178.552 176.300 0.018 0.000 1.059 38 R CA 1.071 57.186 56.100 0.026 0.000 0.997 38 R CB -0.471 29.851 30.300 0.037 0.000 0.884 38 R HN 0.881 nan 8.270 nan 0.000 0.462 39 S N 0.131 115.830 115.700 -0.003 0.000 2.470 39 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 39 S C 1.563 176.141 174.600 -0.037 0.000 1.006 39 S CA 0.438 58.630 58.200 -0.014 0.000 0.934 39 S CB 0.218 63.396 63.200 -0.037 0.000 0.778 39 S HN 0.317 nan 8.310 nan 0.000 0.517 40 Q N 0.439 120.213 119.800 -0.043 0.000 2.189 40 Q HA 0.497 4.837 4.340 -0.000 0.000 0.223 40 Q C 0.328 176.302 176.000 -0.043 0.000 0.828 40 Q CA -0.067 55.700 55.803 -0.059 0.000 0.967 40 Q CB 0.925 29.623 28.738 -0.068 0.000 1.139 40 Q HN 0.632 nan 8.270 nan 0.000 0.497 41 A N 0.411 123.227 122.820 -0.007 0.000 2.351 41 A HA 0.321 4.641 4.320 -0.000 0.000 0.257 41 A C -1.014 176.582 177.584 0.020 0.000 1.087 41 A CA -0.132 51.935 52.037 0.050 0.000 0.798 41 A CB 0.170 19.213 19.000 0.072 0.000 1.033 41 A HN 0.203 nan 8.150 nan 0.000 0.488 42 Y N 0.660 120.958 120.300 -0.003 0.000 2.313 42 Y HA 0.451 5.001 4.550 -0.000 0.000 0.332 42 Y C 0.626 176.539 175.900 0.022 0.000 1.071 42 Y CA 0.648 58.742 58.100 -0.010 0.000 1.169 42 Y CB 1.231 39.669 38.460 -0.038 0.000 1.192 42 Y HN 0.679 nan 8.280 nan 0.000 0.487 43 K N 2.493 122.995 120.400 0.170 0.000 2.371 43 K HA 0.796 5.116 4.320 -0.000 0.000 0.251 43 K C -2.019 174.704 176.600 0.206 0.000 0.934 43 K CA -0.688 55.709 56.287 0.184 0.000 0.798 43 K CB 1.536 34.127 32.500 0.151 0.000 1.204 43 K HN 0.460 nan 8.250 nan 0.000 0.427 44 V N 2.342 122.428 119.914 0.286 0.000 2.709 44 V HA 0.517 4.637 4.120 -0.000 0.000 0.308 44 V C -0.638 175.739 176.094 0.472 0.000 1.062 44 V CA -0.752 61.742 62.300 0.322 0.000 0.901 44 V CB 1.826 33.810 31.823 0.269 0.000 1.003 44 V HN 1.014 nan 8.190 nan 0.000 0.425 45 T N 0.176 114.956 114.554 0.376 0.000 2.903 45 T HA 0.764 5.114 4.350 -0.000 0.000 0.299 45 T C -0.946 173.952 174.700 0.331 0.000 1.093 45 T CA -0.745 61.576 62.100 0.367 0.000 1.002 45 T CB 1.789 70.794 68.868 0.228 0.000 1.127 45 T HN 0.924 nan 8.240 nan 0.000 0.488 46 C N 2.336 121.826 119.300 0.316 0.000 2.880 46 C HA 0.927 5.387 4.460 -0.000 0.000 0.320 46 C C -1.113 173.975 174.990 0.163 0.000 1.176 46 C CA 0.172 59.351 59.018 0.268 0.000 1.390 46 C CB 0.772 28.736 27.740 0.374 0.000 1.846 46 C HN 1.529 nan 8.230 nan 0.000 0.478 47 S N 3.412 119.193 115.700 0.135 0.000 2.537 47 S HA 0.818 5.288 4.470 -0.000 0.000 0.271 47 S C -1.439 173.140 174.600 -0.034 0.000 1.148 47 S CA -0.627 57.592 58.200 0.031 0.000 0.868 47 S CB 1.012 64.199 63.200 -0.022 0.000 1.115 47 S HN 1.235 nan 8.310 nan 0.000 0.461 48 V N 1.307 121.121 119.914 -0.166 0.000 2.769 48 V HA 0.925 5.045 4.120 -0.000 0.000 0.312 48 V C -0.146 175.796 176.094 -0.254 0.000 1.061 48 V CA -0.948 61.110 62.300 -0.403 0.000 0.931 48 V CB 1.439 32.895 31.823 -0.612 0.000 1.010 48 V HN 1.247 nan 8.190 nan 0.000 0.433 49 R N 1.978 122.331 120.500 -0.246 0.000 2.663 49 R HA 0.577 4.916 4.340 -0.000 0.000 0.267 49 R C -1.257 174.955 176.300 -0.148 0.000 1.038 49 R CA -0.920 55.085 56.100 -0.158 0.000 0.886 49 R CB 1.953 32.188 30.300 -0.110 0.000 1.249 49 R HN 0.635 nan 8.270 nan 0.000 0.463 50 Q N 1.570 121.301 119.800 -0.114 0.000 2.344 50 Q HA 0.135 4.475 4.340 -0.000 0.000 0.253 50 Q C 0.301 176.258 176.000 -0.072 0.000 1.050 50 Q CA 0.124 55.870 55.803 -0.095 0.000 0.912 50 Q CB 1.228 29.916 28.738 -0.085 0.000 1.258 50 Q HN 0.811 nan 8.270 nan 0.000 0.443 51 S N 2.022 117.685 115.700 -0.062 0.000 2.402 51 S HA -0.049 4.421 4.470 -0.000 0.000 0.229 51 S C 0.802 175.382 174.600 -0.033 0.000 1.021 51 S CA 0.682 58.856 58.200 -0.042 0.000 0.974 51 S CB -0.153 63.030 63.200 -0.028 0.000 0.800 51 S HN 0.699 nan 8.310 nan 0.000 0.484 52 S N -0.833 114.845 115.700 -0.036 0.000 2.757 52 S HA 0.776 5.246 4.470 -0.000 0.000 0.285 52 S C 0.798 175.375 174.600 -0.038 0.000 1.196 52 S CA -0.339 57.844 58.200 -0.028 0.000 0.856 52 S CB 0.698 63.889 63.200 -0.015 0.000 1.212 52 S HN 0.523 nan 8.310 nan 0.000 0.516 53 A N 0.088 122.891 122.820 -0.029 0.000 1.972 53 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 53 A C 2.001 179.551 177.584 -0.058 0.000 1.169 53 A CA 2.033 54.049 52.037 -0.036 0.000 0.635 53 A CB -0.966 18.025 19.000 -0.015 0.000 0.810 53 A HN 0.744 nan 8.150 nan 0.000 0.446 54 Q N -0.745 119.031 119.800 -0.040 0.000 2.319 54 Q HA 0.170 4.510 4.340 -0.000 0.000 0.209 54 Q C -0.729 175.222 176.000 -0.083 0.000 0.884 54 Q CA 0.110 55.879 55.803 -0.057 0.000 0.938 54 Q CB 0.445 29.209 28.738 0.044 0.000 1.098 54 Q HN 0.595 nan 8.270 nan 0.000 0.517 55 N N -0.206 118.457 118.700 -0.061 0.000 2.284 55 N HA 0.393 5.133 4.740 -0.000 0.000 0.289 55 N C -1.195 174.277 175.510 -0.063 0.000 1.179 55 N CA -0.533 52.487 53.050 -0.050 0.000 0.774 55 N CB 1.705 40.184 38.487 -0.012 0.000 1.548 55 N HN -0.033 nan 8.380 nan 0.000 0.473 56 R N 0.556 121.020 120.500 -0.060 0.000 2.787 56 R HA 0.524 4.864 4.340 -0.000 0.000 0.271 56 R C -0.554 175.707 176.300 -0.065 0.000 0.993 56 R CA -0.726 55.319 56.100 -0.092 0.000 0.993 56 R CB 2.001 32.234 30.300 -0.112 0.000 1.155 56 R HN 0.594 nan 8.270 nan 0.000 0.486 57 K N 1.422 121.748 120.400 -0.123 0.000 2.550 57 K HA 0.252 4.572 4.320 -0.000 0.000 0.252 57 K C -1.958 174.572 176.600 -0.115 0.000 0.943 57 K CA -0.551 55.709 56.287 -0.046 0.000 0.806 57 K CB 1.119 33.610 32.500 -0.015 0.000 1.289 57 K HN 0.396 nan 8.250 nan 0.000 0.435 58 Y N 1.397 121.701 120.300 0.008 0.000 2.330 58 Y HA 0.376 4.926 4.550 -0.000 0.000 0.336 58 Y C -0.218 175.696 175.900 0.023 0.000 1.036 58 Y CA -0.332 57.777 58.100 0.016 0.000 1.125 58 Y CB 2.377 40.848 38.460 0.019 0.000 1.194 58 Y HN 0.479 nan 8.280 nan 0.000 0.469 59 S N 5.063 120.861 115.700 0.163 0.000 2.498 59 S HA 0.593 5.063 4.470 -0.000 0.000 0.324 59 S C -0.633 174.053 174.600 0.143 0.000 1.071 59 S CA -0.587 57.685 58.200 0.120 0.000 1.113 59 S CB 0.098 63.340 63.200 0.070 0.000 0.976 59 S HN 0.444 nan 8.310 nan 0.000 0.462 60 I N 3.649 124.300 120.570 0.134 0.000 2.418 60 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 60 I C -0.244 175.946 176.117 0.122 0.000 1.008 60 I CA -0.554 60.827 61.300 0.135 0.000 1.104 60 I CB 1.545 39.608 38.000 0.105 0.000 1.264 60 I HN 0.277 nan 8.210 nan 0.000 0.438 61 K N 5.604 126.090 120.400 0.143 0.000 2.316 61 K HA 0.811 5.131 4.320 -0.000 0.000 0.251 61 K C -1.357 175.337 176.600 0.156 0.000 0.934 61 K CA -0.867 55.505 56.287 0.142 0.000 0.802 61 K CB 3.265 35.852 32.500 0.145 0.000 1.171 61 K HN 0.254 nan 8.250 nan 0.000 0.426 62 V N 1.843 121.842 119.914 0.142 0.000 2.709 62 V HA 0.317 4.437 4.120 -0.000 0.000 0.308 62 V C -0.801 175.347 176.094 0.089 0.000 1.062 62 V CA -0.923 61.451 62.300 0.125 0.000 0.901 62 V CB 1.994 33.880 31.823 0.104 0.000 1.003 62 V HN 0.745 nan 8.190 nan 0.000 0.425 63 E N 2.519 122.747 120.200 0.047 0.000 2.176 63 E HA 0.680 5.030 4.350 -0.000 0.000 0.267 63 E C -1.524 174.978 176.600 -0.163 0.000 0.893 63 E CA -0.599 55.739 56.400 -0.104 0.000 0.761 63 E CB 2.657 32.316 29.700 -0.068 0.000 1.133 63 E HN 0.457 nan 8.360 nan 0.000 0.409 64 V N 4.642 124.392 119.914 -0.272 0.000 2.487 64 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 64 V C -2.172 173.686 176.094 -0.393 0.000 1.028 64 V CA -1.985 60.093 62.300 -0.369 0.000 0.860 64 V CB 1.623 33.329 31.823 -0.196 0.000 0.991 64 V HN 0.600 nan 8.190 nan 0.000 0.427 65 P HA 0.178 nan 4.420 nan 0.000 0.275 65 P C -0.887 176.342 177.300 -0.120 0.000 1.228 65 P CA -0.553 62.389 63.100 -0.264 0.000 0.786 65 P CB 1.149 32.675 31.700 -0.289 0.000 0.927 66 K N 2.518 122.948 120.400 0.049 0.000 2.312 66 K HA 0.184 4.504 4.320 -0.000 0.000 0.287 66 K C 0.405 177.127 176.600 0.204 0.000 1.062 66 K CA -0.402 55.936 56.287 0.085 0.000 0.934 66 K CB 0.424 32.939 32.500 0.024 0.000 1.027 66 K HN 0.138 nan 8.250 nan 0.000 0.478 67 V N 3.535 123.516 119.914 0.113 0.000 2.949 67 V HA 0.051 4.171 4.120 -0.000 0.000 0.245 67 V C 0.747 176.930 176.094 0.149 0.000 1.086 67 V CA 0.756 63.131 62.300 0.125 0.000 1.097 67 V CB 0.034 31.906 31.823 0.082 0.000 0.762 67 V HN 0.895 nan 8.190 nan 0.000 0.470 68 A N 0.985 123.872 122.820 0.112 0.000 2.524 68 A HA 0.370 4.690 4.320 -0.000 0.000 0.250 68 A C 1.340 179.026 177.584 0.170 0.000 1.078 68 A CA 0.850 52.945 52.037 0.096 0.000 0.761 68 A CB -0.568 18.455 19.000 0.038 0.000 1.012 68 A HN 1.406 nan 8.150 nan 0.000 0.500 69 T N -0.835 113.814 114.554 0.159 0.000 5.888 69 T HA -0.290 4.060 4.350 -0.000 0.000 0.275 69 T C 0.273 175.133 174.700 0.267 0.000 2.123 69 T CA 1.543 63.765 62.100 0.202 0.000 3.523 69 T CB -2.413 66.574 68.868 0.198 0.000 1.240 69 T HN 1.480 nan 8.240 nan 0.000 1.133 70 Q N 1.021 120.959 119.800 0.229 0.000 2.364 70 Q HA 0.382 4.722 4.340 -0.000 0.000 0.267 70 Q C -0.788 175.177 176.000 -0.060 0.000 0.999 70 Q CA 0.468 56.287 55.803 0.026 0.000 0.886 70 Q CB 0.624 29.393 28.738 0.052 0.000 1.243 70 Q HN 0.534 nan 8.270 nan 0.000 0.415 71 T N 3.957 118.407 114.554 -0.174 0.000 2.770 71 T HA 0.273 4.623 4.350 -0.000 0.000 0.297 71 T C -0.511 174.113 174.700 -0.127 0.000 0.997 71 T CA -0.591 61.437 62.100 -0.119 0.000 0.949 71 T CB 0.946 69.736 68.868 -0.130 0.000 0.941 71 T HN 0.458 nan 8.240 nan 0.000 0.457 72 V N 3.509 123.378 119.914 -0.075 0.000 2.493 72 V HA 0.373 4.493 4.120 -0.000 0.000 0.292 72 V C 1.590 177.645 176.094 -0.065 0.000 1.016 72 V CA 0.983 63.245 62.300 -0.062 0.000 1.097 72 V CB -0.008 31.796 31.823 -0.031 0.000 0.947 72 V HN 1.233 nan 8.190 nan 0.000 0.479 73 G N 3.612 112.368 108.800 -0.074 0.000 2.176 73 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.253 73 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.253 73 G C 0.542 175.392 174.900 -0.082 0.000 0.979 73 G CA -0.063 44.998 45.100 -0.064 0.000 0.641 73 G HN 1.323 nan 8.290 nan 0.000 0.530 74 G N -0.992 107.738 108.800 -0.117 0.000 2.562 74 G HA2 0.577 4.537 3.960 -0.000 0.000 0.275 74 G HA3 0.577 4.537 3.960 -0.000 0.000 0.275 74 G C 0.056 174.861 174.900 -0.157 0.000 1.196 74 G CA 0.104 45.126 45.100 -0.131 0.000 0.908 74 G HN 0.912 nan 8.290 nan 0.000 0.524 75 V N 1.204 121.038 119.914 -0.134 0.000 2.353 75 V HA 0.218 4.338 4.120 -0.000 0.000 0.264 75 V C -0.072 175.913 176.094 -0.182 0.000 1.049 75 V CA -0.112 62.112 62.300 -0.126 0.000 0.896 75 V CB 0.481 32.261 31.823 -0.072 0.000 1.025 75 V HN 0.702 nan 8.190 nan 0.000 0.475 76 E N 5.622 125.655 120.200 -0.279 0.000 2.114 76 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 76 E C -1.232 175.267 176.600 -0.167 0.000 0.896 76 E CA -0.682 55.457 56.400 -0.435 0.000 0.750 76 E CB 1.685 30.677 29.700 -1.180 0.000 1.121 76 E HN 0.313 nan 8.360 nan 0.000 0.413 77 L N 3.882 125.127 121.223 0.038 0.000 2.354 77 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 77 L C -1.999 175.023 176.870 0.253 0.000 1.005 77 L CA -2.388 52.539 54.840 0.145 0.000 0.819 77 L CB 0.811 42.915 42.059 0.076 0.000 1.311 77 L HN 0.452 nan 8.230 nan 0.000 0.423 78 P HA 0.214 nan 4.420 nan 0.000 0.277 78 P C 0.947 178.403 177.300 0.259 0.000 1.240 78 P CA -0.466 62.740 63.100 0.176 0.000 0.798 78 P CB 1.540 33.308 31.700 0.113 0.000 0.979 79 V N 1.909 121.938 119.914 0.191 0.000 2.380 79 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 79 V C 2.538 178.775 176.094 0.238 0.000 1.063 79 V CA 2.654 65.080 62.300 0.209 0.000 1.055 79 V CB -1.456 30.455 31.823 0.147 0.000 0.657 79 V HN 0.776 nan 8.190 nan 0.000 0.455 80 A N -0.474 122.456 122.820 0.183 0.000 2.121 80 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 80 A C 2.251 179.889 177.584 0.091 0.000 1.154 80 A CA 1.527 53.663 52.037 0.164 0.000 0.679 80 A CB -0.415 18.651 19.000 0.109 0.000 0.795 80 A HN 0.575 nan 8.150 nan 0.000 0.458 81 A N -2.365 120.480 122.820 0.041 0.000 2.169 81 A HA 0.134 4.454 4.320 -0.000 0.000 0.212 81 A C 1.364 178.714 177.584 -0.390 0.000 1.153 81 A CA 0.469 52.393 52.037 -0.188 0.000 0.756 81 A CB -0.512 18.331 19.000 -0.262 0.000 0.813 81 A HN 0.707 nan 8.150 nan 0.000 0.471 82 W N -0.137 121.158 121.300 -0.008 0.000 3.005 82 W HA 0.379 5.039 4.660 -0.000 0.000 0.374 82 W C 0.338 176.800 176.519 -0.095 0.000 1.076 82 W CA -0.336 56.984 57.345 -0.042 0.000 1.794 82 W CB 0.624 30.064 29.460 -0.034 0.000 1.113 82 W HN -0.022 nan 8.180 nan 0.000 0.584 83 R N -0.206 120.314 120.500 0.034 0.000 2.651 83 R HA 0.519 4.859 4.340 -0.000 0.000 0.278 83 R C -0.700 175.401 176.300 -0.333 0.000 1.010 83 R CA -0.646 55.338 56.100 -0.193 0.000 0.896 83 R CB 2.179 32.307 30.300 -0.288 0.000 1.211 83 R HN -0.300 nan 8.270 nan 0.000 0.456 84 S N 1.412 116.856 115.700 -0.427 0.000 2.509 84 S HA 0.559 5.029 4.470 -0.000 0.000 0.297 84 S C -1.327 172.974 174.600 -0.498 0.000 1.118 84 S CA -0.554 57.469 58.200 -0.294 0.000 1.074 84 S CB 0.807 63.925 63.200 -0.138 0.000 1.038 84 S HN 0.360 nan 8.310 nan 0.000 0.498 85 Y N 1.508 121.816 120.300 0.013 0.000 2.361 85 Y HA 0.594 5.144 4.550 0.000 0.000 0.337 85 Y C -0.438 175.479 175.900 0.028 0.000 0.965 85 Y CA -0.950 57.165 58.100 0.024 0.000 1.091 85 Y CB 1.199 39.675 38.460 0.026 0.000 1.182 85 Y HN 0.481 nan 8.280 nan 0.000 0.450 86 L N 4.378 125.699 121.223 0.162 0.000 2.322 86 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 86 L C -1.083 175.860 176.870 0.122 0.000 1.014 86 L CA -0.342 54.568 54.840 0.115 0.000 0.815 86 L CB 1.287 43.395 42.059 0.081 0.000 1.247 86 L HN 0.694 nan 8.230 nan 0.000 0.421 87 N N 6.018 124.777 118.700 0.097 0.000 2.504 87 N HA 0.447 5.187 4.740 -0.000 0.000 0.280 87 N C -1.705 173.846 175.510 0.068 0.000 1.052 87 N CA -0.315 52.786 53.050 0.085 0.000 0.887 87 N CB 1.374 39.906 38.487 0.074 0.000 1.323 87 N HN 0.702 nan 8.380 nan 0.000 0.509 88 M N 1.820 121.462 119.600 0.070 0.000 2.383 88 M HA 0.380 4.860 4.480 -0.000 0.000 0.325 88 M C -0.581 175.760 176.300 0.069 0.000 1.092 88 M CA -0.571 54.766 55.300 0.060 0.000 0.961 88 M CB 2.241 34.872 32.600 0.052 0.000 1.672 88 M HN 0.157 nan 8.290 nan 0.000 0.438 89 E N 3.081 123.318 120.200 0.062 0.000 2.218 89 E HA 0.421 4.771 4.350 -0.000 0.000 0.263 89 E C -1.727 174.917 176.600 0.074 0.000 0.879 89 E CA -0.808 55.635 56.400 0.072 0.000 0.762 89 E CB 3.055 32.788 29.700 0.055 0.000 1.166 89 E HN 0.383 nan 8.360 nan 0.000 0.415 90 L N 2.803 124.092 121.223 0.110 0.000 2.294 90 L HA 0.343 4.683 4.340 -0.000 0.000 0.283 90 L C -0.698 176.254 176.870 0.137 0.000 1.015 90 L CA -0.098 54.807 54.840 0.109 0.000 0.831 90 L CB 1.592 43.708 42.059 0.096 0.000 1.217 90 L HN 0.288 nan 8.230 nan 0.000 0.420 91 T N 6.737 121.345 114.554 0.089 0.000 2.767 91 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 91 T C -0.130 174.617 174.700 0.078 0.000 0.963 91 T CA 0.002 62.146 62.100 0.074 0.000 1.019 91 T CB 0.433 69.330 68.868 0.048 0.000 0.923 91 T HN 0.405 nan 8.240 nan 0.000 0.468 92 I N 5.276 125.894 120.570 0.080 0.000 2.447 92 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 92 I C -2.526 173.616 176.117 0.042 0.000 1.023 92 I CA -2.760 58.586 61.300 0.077 0.000 1.083 92 I CB 2.373 40.442 38.000 0.115 0.000 1.245 92 I HN 0.292 nan 8.210 nan 0.000 0.434 93 P HA 0.083 nan 4.420 nan 0.000 0.266 93 P C 1.164 178.418 177.300 -0.078 0.000 1.195 93 P CA -0.152 62.971 63.100 0.038 0.000 0.768 93 P CB 0.542 32.356 31.700 0.189 0.000 0.838 94 I N -1.875 118.511 120.570 -0.306 0.000 2.953 94 I HA -0.180 3.990 4.170 -0.000 0.000 0.271 94 I C 0.591 176.417 176.117 -0.486 0.000 1.286 94 I CA 1.510 62.555 61.300 -0.426 0.000 1.449 94 I CB -0.824 36.869 38.000 -0.511 0.000 1.086 94 I HN 0.133 nan 8.210 nan 0.000 0.483 95 F N 2.131 122.090 119.950 0.014 0.000 2.789 95 F HA 0.424 4.951 4.527 -0.000 0.000 0.300 95 F C 1.835 177.644 175.800 0.016 0.000 1.132 95 F CA -0.197 57.811 58.000 0.013 0.000 1.404 95 F CB -0.526 38.480 39.000 0.010 0.000 1.114 95 F HN 0.014 nan 8.300 nan 0.000 0.584 96 A N 1.385 124.283 122.820 0.130 0.000 2.484 96 A HA 0.372 4.692 4.320 -0.000 0.000 0.268 96 A C 0.855 178.479 177.584 0.067 0.000 1.114 96 A CA 0.018 52.113 52.037 0.096 0.000 0.780 96 A CB -0.576 18.470 19.000 0.077 0.000 1.061 96 A HN 0.320 nan 8.150 nan 0.000 0.505 97 T N 0.984 115.577 114.554 0.065 0.000 2.770 97 T HA 0.153 4.503 4.350 -0.000 0.000 0.281 97 T C 1.084 175.807 174.700 0.038 0.000 0.981 97 T CA -0.090 62.039 62.100 0.048 0.000 0.955 97 T CB 0.286 69.180 68.868 0.045 0.000 1.060 97 T HN 0.482 nan 8.240 nan 0.000 0.531 98 N N 0.310 119.028 118.700 0.031 0.000 2.166 98 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 98 N C 2.217 177.738 175.510 0.019 0.000 1.019 98 N CA 1.314 54.379 53.050 0.025 0.000 0.856 98 N CB -0.861 37.638 38.487 0.021 0.000 0.993 98 N HN 0.600 nan 8.380 nan 0.000 0.426 99 S N 0.720 116.431 115.700 0.019 0.000 2.368 99 S HA -0.103 4.367 4.470 -0.000 0.000 0.225 99 S C 1.211 175.820 174.600 0.016 0.000 1.030 99 S CA 1.040 59.249 58.200 0.015 0.000 0.999 99 S CB -0.238 62.971 63.200 0.015 0.000 0.844 99 S HN 0.333 nan 8.310 nan 0.000 0.459 100 D N 0.891 121.305 120.400 0.025 0.000 2.097 100 D HA -0.062 4.578 4.640 -0.000 0.000 0.195 100 D C 2.022 178.335 176.300 0.021 0.000 0.989 100 D CA 0.880 54.897 54.000 0.028 0.000 0.827 100 D CB -0.563 40.264 40.800 0.044 0.000 0.966 100 D HN 0.353 nan 8.370 nan 0.000 0.456 101 C N 0.909 120.222 119.300 0.022 0.000 2.419 101 C HA -0.054 4.406 4.460 -0.000 0.000 0.281 101 C C 2.444 177.427 174.990 -0.011 0.000 1.336 101 C CA 0.293 59.318 59.018 0.010 0.000 1.770 101 C CB -0.798 26.955 27.740 0.022 0.000 1.929 101 C HN 0.394 nan 8.230 nan 0.000 0.509 102 E N 0.352 120.548 120.200 -0.007 0.000 2.152 102 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 102 E C 1.994 178.584 176.600 -0.016 0.000 0.983 102 E CA 0.692 57.083 56.400 -0.015 0.000 0.818 102 E CB -0.165 29.529 29.700 -0.009 0.000 0.758 102 E HN 0.603 nan 8.360 nan 0.000 0.467 103 L N 0.843 122.062 121.223 -0.008 0.000 2.156 103 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 103 L C 2.030 178.893 176.870 -0.010 0.000 1.095 103 L CA 1.026 55.862 54.840 -0.007 0.000 0.770 103 L CB 0.038 42.098 42.059 0.001 0.000 0.914 103 L HN 0.077 nan 8.230 nan 0.000 0.439 104 I N -1.522 119.041 120.570 -0.011 0.000 2.315 104 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 104 I C 2.248 178.345 176.117 -0.033 0.000 1.117 104 I CA 0.935 62.226 61.300 -0.016 0.000 1.404 104 I CB -0.264 37.729 38.000 -0.011 0.000 1.071 104 I HN 0.066 nan 8.210 nan 0.000 0.419 105 V N 0.867 120.753 119.914 -0.045 0.000 2.427 105 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 105 V C 2.391 178.459 176.094 -0.043 0.000 1.051 105 V CA 1.734 63.998 62.300 -0.059 0.000 1.048 105 V CB -0.668 31.113 31.823 -0.070 0.000 0.666 105 V HN 0.380 nan 8.190 nan 0.000 0.456 106 K N 0.329 120.711 120.400 -0.031 0.000 2.057 106 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 106 K C 2.334 178.921 176.600 -0.020 0.000 1.050 106 K CA 1.399 57.672 56.287 -0.024 0.000 0.935 106 K CB -0.417 32.072 32.500 -0.018 0.000 0.715 106 K HN 0.462 nan 8.250 nan 0.000 0.439 107 A N 1.294 124.104 122.820 -0.018 0.000 1.940 107 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 107 A C 2.104 179.679 177.584 -0.016 0.000 1.176 107 A CA 1.534 53.563 52.037 -0.013 0.000 0.631 107 A CB -0.442 18.552 19.000 -0.009 0.000 0.814 107 A HN 0.201 nan 8.150 nan 0.000 0.446 108 M N -1.202 118.385 119.600 -0.023 0.000 2.200 108 M HA -0.181 4.299 4.480 -0.000 0.000 0.265 108 M C 2.400 178.686 176.300 -0.022 0.000 1.066 108 M CA 1.479 56.765 55.300 -0.024 0.000 1.127 108 M CB -0.356 32.222 32.600 -0.037 0.000 1.379 108 M HN 0.511 nan 8.290 nan 0.000 0.420 109 Q N -0.284 119.501 119.800 -0.026 0.000 2.083 109 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 109 Q C 2.227 178.218 176.000 -0.016 0.000 0.969 109 Q CA 1.362 57.152 55.803 -0.023 0.000 0.838 109 Q CB -0.350 28.373 28.738 -0.026 0.000 0.900 109 Q HN 0.648 nan 8.270 nan 0.000 0.436 110 G N 1.328 110.120 108.800 -0.015 0.000 2.418 110 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 110 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 110 G C 1.417 176.311 174.900 -0.010 0.000 1.158 110 G CA 0.684 45.777 45.100 -0.012 0.000 0.771 110 G HN 0.259 nan 8.290 nan 0.000 0.545 111 L N 0.192 121.410 121.223 -0.010 0.000 2.043 111 L HA 0.022 4.362 4.340 -0.000 0.000 0.212 111 L C 2.338 179.204 176.870 -0.006 0.000 1.075 111 L CA 1.602 56.437 54.840 -0.008 0.000 0.752 111 L CB -0.185 41.870 42.059 -0.006 0.000 0.891 111 L HN 0.205 nan 8.230 nan 0.000 0.432 112 L N -0.844 120.376 121.223 -0.006 0.000 2.592 112 L HA 0.081 4.421 4.340 -0.000 0.000 0.227 112 L C 1.057 177.926 176.870 -0.003 0.000 1.127 112 L CA -0.186 54.653 54.840 -0.002 0.000 0.884 112 L CB -0.442 41.617 42.059 -0.001 0.000 1.065 112 L HN 0.119 nan 8.230 nan 0.000 0.457 113 K N 1.128 121.525 120.400 -0.006 0.000 2.414 113 K HA -0.034 4.286 4.320 -0.000 0.000 0.272 113 K C -0.300 176.298 176.600 -0.004 0.000 0.993 113 K CA -0.252 56.032 56.287 -0.006 0.000 0.964 113 K CB 0.535 33.031 32.500 -0.008 0.000 0.925 113 K HN -0.129 nan 8.250 nan 0.000 0.487 114 D N 1.138 121.536 120.400 -0.003 0.000 2.455 114 D HA 0.114 4.754 4.640 -0.000 0.000 0.241 114 D C 1.016 177.314 176.300 -0.003 0.000 1.138 114 D CA 1.773 55.773 54.000 -0.001 0.000 0.877 114 D CB 0.688 41.488 40.800 0.000 0.000 1.187 114 D HN 0.738 nan 8.370 nan 0.000 0.451 115 G N 2.535 111.333 108.800 -0.003 0.000 2.253 115 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 115 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 115 G C 0.538 175.431 174.900 -0.012 0.000 0.998 115 G CA -0.164 44.932 45.100 -0.006 0.000 0.621 115 G HN 0.543 nan 8.290 nan 0.000 0.524 116 N N 1.467 120.159 118.700 -0.012 0.000 2.467 116 N HA 0.434 5.174 4.740 -0.000 0.000 0.262 116 N C -1.023 174.473 175.510 -0.022 0.000 1.234 116 N CA -1.364 51.675 53.050 -0.017 0.000 0.952 116 N CB 0.831 39.310 38.487 -0.014 0.000 1.158 116 N HN 0.014 nan 8.380 nan 0.000 0.463 117 P HA -0.169 nan 4.420 nan 0.000 0.215 117 P C 1.342 178.625 177.300 -0.028 0.000 1.163 117 P CA 1.277 64.350 63.100 -0.045 0.000 0.894 117 P CB 0.240 31.907 31.700 -0.054 0.000 0.791 118 I N -0.290 120.270 120.570 -0.017 0.000 2.113 118 I HA -0.144 4.026 4.170 -0.000 0.000 0.238 118 I C -0.468 175.652 176.117 0.004 0.000 1.070 118 I CA 2.169 63.466 61.300 -0.004 0.000 1.332 118 I CB -2.954 35.045 38.000 -0.001 0.000 1.044 118 I HN 0.089 nan 8.210 nan 0.000 0.402 119 P HA -0.048 nan 4.420 nan 0.000 0.225 119 P C 1.600 178.907 177.300 0.012 0.000 1.148 119 P CA 1.189 64.294 63.100 0.009 0.000 0.779 119 P CB 0.056 31.759 31.700 0.007 0.000 0.780 120 S N 0.213 115.918 115.700 0.008 0.000 2.395 120 S HA 0.062 4.532 4.470 -0.000 0.000 0.225 120 S C 2.221 176.840 174.600 0.032 0.000 1.027 120 S CA 0.938 59.147 58.200 0.015 0.000 0.965 120 S CB -0.705 62.497 63.200 0.003 0.000 0.812 120 S HN 0.176 nan 8.310 nan 0.000 0.482 121 A N 1.967 124.804 122.820 0.029 0.000 1.855 121 A HA -0.004 4.316 4.320 -0.000 0.000 0.215 121 A C 2.052 179.665 177.584 0.048 0.000 1.191 121 A CA 1.127 53.197 52.037 0.055 0.000 0.613 121 A CB -0.803 18.223 19.000 0.042 0.000 0.829 121 A HN 0.435 nan 8.150 nan 0.000 0.442 122 I N 0.001 120.590 120.570 0.032 0.000 2.127 122 I HA -0.328 3.842 4.170 -0.000 0.000 0.241 122 I C 2.933 179.065 176.117 0.024 0.000 1.075 122 I CA 1.331 62.647 61.300 0.026 0.000 1.334 122 I CB -0.380 37.633 38.000 0.022 0.000 1.040 122 I HN 0.351 nan 8.210 nan 0.000 0.405 123 A N 0.389 123.224 122.820 0.024 0.000 2.019 123 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 123 A C 2.171 179.769 177.584 0.023 0.000 1.164 123 A CA 1.688 53.738 52.037 0.022 0.000 0.644 123 A CB -0.567 18.446 19.000 0.021 0.000 0.805 123 A HN 0.462 nan 8.150 nan 0.000 0.449 124 A N -1.266 121.574 122.820 0.033 0.000 2.460 124 A HA 0.344 4.664 4.320 -0.000 0.000 0.258 124 A C 0.655 178.256 177.584 0.028 0.000 1.300 124 A CA 0.103 52.161 52.037 0.035 0.000 0.913 124 A CB -0.373 18.662 19.000 0.058 0.000 1.031 124 A HN 0.394 nan 8.150 nan 0.000 0.512 125 N N 0.041 118.754 118.700 0.022 0.000 2.735 125 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 125 N C -0.383 175.140 175.510 0.022 0.000 1.083 125 N CA 1.281 54.339 53.050 0.013 0.000 0.703 125 N CB -1.209 37.277 38.487 -0.002 0.000 1.005 125 N HN 0.488 nan 8.380 nan 0.000 0.550 126 S N -1.843 113.886 115.700 0.048 0.000 2.709 126 S HA 0.883 5.353 4.470 -0.000 0.000 0.302 126 S C 0.890 175.545 174.600 0.091 0.000 1.127 126 S CA -0.172 58.075 58.200 0.078 0.000 0.905 126 S CB 2.372 65.664 63.200 0.153 0.000 1.151 126 S HN 0.385 nan 8.310 nan 0.000 0.510 127 G N 0.004 108.880 108.800 0.127 0.000 3.008 127 G HA2 0.633 4.593 3.960 -0.000 0.000 0.181 127 G HA3 0.633 4.593 3.960 -0.000 0.000 0.181 127 G C -0.992 174.006 174.900 0.163 0.000 1.309 127 G CA -0.546 44.620 45.100 0.110 0.000 1.009 127 G HN 0.505 nan 8.290 nan 0.000 0.584 128 I N 0.799 121.437 120.570 0.114 0.000 2.385 128 I HA 0.487 4.657 4.170 -0.000 0.000 0.294 128 I C -0.422 175.775 176.117 0.134 0.000 0.988 128 I CA -0.618 60.709 61.300 0.045 0.000 1.265 128 I CB 0.542 38.536 38.000 -0.009 0.000 1.388 128 I HN 0.669 nan 8.210 nan 0.000 0.480 129 Y N 0.000 120.300 120.300 0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 129 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758