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 2xhh_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNSITVRARG VNGQESVSLQ VGGTTVQTWT LTTAMQDYTA STSLTGEIRV DATA SEQUENCE AFTNDATGRD VQVDYIVVNG QTRQAENQSV NTGVWANNQc GGSGNSEWLH DATA SEQUENCE cNGYISFGNV SLEHHHHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.611 174.600 0.019 0.000 1.055 1 S CA 0.000 58.209 58.200 0.015 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 N N 1.830 120.542 118.700 0.020 0.000 2.455 2 N HA 0.446 5.180 4.740 -0.010 0.000 0.280 2 N C -0.378 175.150 175.510 0.030 0.000 1.055 2 N CA -0.233 52.831 53.050 0.024 0.000 0.961 2 N CB 1.645 40.146 38.487 0.022 0.000 1.121 2 N HN 0.846 nan 8.380 nan 0.000 0.476 3 S N 1.653 117.371 115.700 0.031 0.000 2.480 3 S HA 0.623 5.087 4.470 -0.010 0.000 0.286 3 S C -0.012 174.609 174.600 0.036 0.000 1.180 3 S CA -0.750 57.471 58.200 0.036 0.000 1.075 3 S CB 0.528 63.746 63.200 0.030 0.000 0.996 3 S HN 0.413 nan 8.310 nan 0.000 0.487 4 I N 2.639 123.239 120.570 0.050 0.000 2.478 4 I HA 0.306 4.471 4.170 -0.010 0.000 0.287 4 I C -0.478 175.667 176.117 0.048 0.000 1.042 4 I CA -0.470 60.854 61.300 0.041 0.000 1.067 4 I CB 2.363 40.393 38.000 0.049 0.000 1.233 4 I HN 0.577 nan 8.210 nan 0.000 0.431 5 T N 5.533 120.091 114.554 0.007 0.000 2.771 5 T HA 0.487 4.831 4.350 -0.010 0.000 0.281 5 T C -0.191 174.463 174.700 -0.076 0.000 0.982 5 T CA -0.459 61.625 62.100 -0.027 0.000 0.978 5 T CB 1.834 70.695 68.868 -0.011 0.000 0.930 5 T HN 0.157 nan 8.240 nan 0.000 0.447 6 V N 4.141 123.965 119.914 -0.150 0.000 2.398 6 V HA 0.515 4.630 4.120 -0.010 0.000 0.286 6 V C 0.263 176.229 176.094 -0.214 0.000 1.026 6 V CA -0.885 61.296 62.300 -0.198 0.000 0.868 6 V CB 1.484 33.193 31.823 -0.191 0.000 0.982 6 V HN 0.694 nan 8.190 nan 0.000 0.443 7 R N 3.383 123.695 120.500 -0.315 0.000 2.288 7 R HA 0.768 5.102 4.340 -0.010 0.000 0.326 7 R C -0.613 175.501 176.300 -0.310 0.000 0.959 7 R CA -0.032 55.827 56.100 -0.403 0.000 0.834 7 R CB 1.211 30.996 30.300 -0.858 0.000 1.157 7 R HN 0.919 nan 8.270 nan 0.000 0.470 8 A N 4.048 126.770 122.820 -0.162 0.000 2.599 8 A HA 0.692 5.007 4.320 -0.010 0.000 0.290 8 A C -1.494 176.036 177.584 -0.090 0.000 1.101 8 A CA -1.054 50.889 52.037 -0.157 0.000 0.674 8 A CB 1.523 20.428 19.000 -0.158 0.000 1.277 8 A HN 0.860 nan 8.150 nan 0.000 0.419 9 R N 0.046 120.455 120.500 -0.152 0.000 2.739 9 R HA 0.753 5.088 4.340 -0.010 0.000 0.271 9 R C -0.141 176.073 176.300 -0.144 0.000 1.010 9 R CA -0.366 55.667 56.100 -0.111 0.000 0.897 9 R CB 1.572 31.805 30.300 -0.112 0.000 1.236 9 R HN 1.286 nan 8.270 nan 0.000 0.466 10 G N 0.290 109.040 108.800 -0.084 0.000 2.417 10 G HA2 0.415 4.369 3.960 -0.010 0.000 0.334 10 G HA3 0.415 4.369 3.960 -0.010 0.000 0.334 10 G C 0.331 175.226 174.900 -0.008 0.000 1.150 10 G CA -0.919 44.135 45.100 -0.077 0.000 0.923 10 G HN 0.325 nan 8.290 nan 0.000 0.485 11 V N 1.264 121.201 119.914 0.038 0.000 2.453 11 V HA -0.092 4.022 4.120 -0.010 0.000 0.247 11 V C 2.122 178.253 176.094 0.062 0.000 1.048 11 V CA 2.078 64.434 62.300 0.093 0.000 1.049 11 V CB -0.171 31.748 31.823 0.161 0.000 0.672 11 V HN 0.864 nan 8.190 nan 0.000 0.457 12 N N -0.881 117.850 118.700 0.052 0.000 2.159 12 N HA 0.197 4.931 4.740 -0.010 0.000 0.217 12 N C 1.198 176.734 175.510 0.043 0.000 1.223 12 N CA 0.873 53.951 53.050 0.047 0.000 0.896 12 N CB 0.990 39.508 38.487 0.051 0.000 1.064 12 N HN 0.360 nan 8.380 nan 0.000 0.518 13 G N 0.538 109.362 108.800 0.040 0.000 2.176 13 G HA2 -0.316 3.639 3.960 -0.010 0.000 0.253 13 G HA3 -0.316 3.639 3.960 -0.010 0.000 0.253 13 G C 0.619 175.551 174.900 0.053 0.000 0.979 13 G CA 0.513 45.638 45.100 0.041 0.000 0.641 13 G HN 0.475 nan 8.290 nan 0.000 0.530 14 Q N -0.207 119.632 119.800 0.065 0.000 2.356 14 Q HA 0.223 4.557 4.340 -0.010 0.000 0.205 14 Q C 0.339 176.407 176.000 0.112 0.000 0.901 14 Q CA 0.220 56.072 55.803 0.080 0.000 0.938 14 Q CB 0.378 29.165 28.738 0.082 0.000 1.081 14 Q HN 0.651 nan 8.270 nan 0.000 0.517 15 E N 1.190 121.457 120.200 0.112 0.000 2.360 15 E HA 0.141 4.485 4.350 -0.010 0.000 0.269 15 E C -0.736 175.956 176.600 0.154 0.000 1.022 15 E CA 0.070 56.576 56.400 0.177 0.000 0.887 15 E CB 1.186 30.877 29.700 -0.015 0.000 0.990 15 E HN -0.128 nan 8.360 nan 0.000 0.426 16 S N 2.044 117.892 115.700 0.247 0.000 2.454 16 S HA 0.588 5.052 4.470 -0.010 0.000 0.306 16 S C -0.852 173.884 174.600 0.226 0.000 1.100 16 S CA -0.830 57.473 58.200 0.171 0.000 1.087 16 S CB 0.478 63.749 63.200 0.118 0.000 1.019 16 S HN 0.389 nan 8.310 nan 0.000 0.480 17 V N 2.472 122.476 119.914 0.149 0.000 2.769 17 V HA 0.864 4.979 4.120 -0.010 0.000 0.312 17 V C -0.347 175.821 176.094 0.122 0.000 1.061 17 V CA -0.613 61.788 62.300 0.168 0.000 0.931 17 V CB 1.723 33.628 31.823 0.137 0.000 1.010 17 V HN 0.726 nan 8.190 nan 0.000 0.433 18 S N 3.953 119.711 115.700 0.096 0.000 2.482 18 S HA 0.697 5.161 4.470 -0.010 0.000 0.303 18 S C -0.672 173.960 174.600 0.054 0.000 1.091 18 S CA -0.460 57.740 58.200 0.000 0.000 1.057 18 S CB 1.439 64.624 63.200 -0.025 0.000 1.031 18 S HN 1.005 nan 8.310 nan 0.000 0.485 19 L N 4.100 125.322 121.223 -0.001 0.000 2.278 19 L HA 0.414 4.749 4.340 -0.010 0.000 0.287 19 L C -0.549 176.314 176.870 -0.012 0.000 1.072 19 L CA 0.459 55.336 54.840 0.062 0.000 0.819 19 L CB 0.321 42.464 42.059 0.139 0.000 1.176 19 L HN 0.632 nan 8.230 nan 0.000 0.435 20 Q N 4.134 123.936 119.800 0.004 0.000 2.337 20 Q HA 0.691 5.025 4.340 -0.010 0.000 0.266 20 Q C -1.396 174.593 176.000 -0.019 0.000 1.023 20 Q CA -0.849 54.935 55.803 -0.031 0.000 0.829 20 Q CB 2.873 31.572 28.738 -0.064 0.000 1.306 20 Q HN 0.491 nan 8.270 nan 0.000 0.449 21 V N 1.280 121.181 119.914 -0.023 0.000 2.443 21 V HA 0.494 4.609 4.120 -0.010 0.000 0.293 21 V C 0.752 176.833 176.094 -0.021 0.000 1.021 21 V CA -0.219 62.074 62.300 -0.011 0.000 0.848 21 V CB 1.340 33.164 31.823 0.001 0.000 0.998 21 V HN 1.054 nan 8.190 nan 0.000 0.424 22 G N 3.477 112.263 108.800 -0.023 0.000 2.283 22 G HA2 0.044 3.998 3.960 -0.010 0.000 0.280 22 G HA3 0.044 3.998 3.960 -0.010 0.000 0.280 22 G C 1.204 176.082 174.900 -0.035 0.000 1.029 22 G CA 0.959 46.044 45.100 -0.025 0.000 0.840 22 G HN 2.356 nan 8.290 nan 0.000 0.505 23 G N -2.802 105.966 108.800 -0.054 0.000 2.195 23 G HA2 -0.085 3.869 3.960 -0.010 0.000 0.246 23 G HA3 -0.085 3.869 3.960 -0.010 0.000 0.246 23 G C 0.357 175.227 174.900 -0.050 0.000 0.984 23 G CA 0.747 45.812 45.100 -0.059 0.000 0.633 23 G HN 1.632 nan 8.290 nan 0.000 0.525 24 T N 2.198 116.726 114.554 -0.044 0.000 2.767 24 T HA 0.531 4.876 4.350 -0.010 0.000 0.288 24 T C 0.313 174.983 174.700 -0.050 0.000 0.963 24 T CA 0.253 62.328 62.100 -0.042 0.000 1.019 24 T CB 1.501 70.348 68.868 -0.034 0.000 0.923 24 T HN 0.181 nan 8.240 nan 0.000 0.468 25 T N 3.121 117.640 114.554 -0.058 0.000 2.738 25 T HA 0.128 4.473 4.350 -0.010 0.000 0.293 25 T C 1.534 176.179 174.700 -0.093 0.000 0.913 25 T CA -0.340 61.714 62.100 -0.077 0.000 1.103 25 T CB 0.826 69.645 68.868 -0.082 0.000 0.880 25 T HN 0.546 nan 8.240 nan 0.000 0.526 26 V N 2.439 122.292 119.914 -0.102 0.000 2.825 26 V HA 0.265 4.379 4.120 -0.010 0.000 0.246 26 V C 0.311 176.293 176.094 -0.185 0.000 1.068 26 V CA 1.125 63.362 62.300 -0.105 0.000 1.088 26 V CB 0.256 32.045 31.823 -0.057 0.000 0.733 26 V HN 0.743 nan 8.190 nan 0.000 0.468 27 Q N -0.515 119.099 119.800 -0.311 0.000 2.527 27 Q HA 0.521 4.855 4.340 -0.010 0.000 0.280 27 Q C -1.250 174.294 176.000 -0.760 0.000 0.977 27 Q CA -0.192 55.256 55.803 -0.591 0.000 0.837 27 Q CB 2.175 30.423 28.738 -0.816 0.000 1.454 27 Q HN 0.364 nan 8.270 nan 0.000 0.387 28 T N 2.237 116.315 114.554 -0.794 0.000 2.886 28 T HA 0.742 5.086 4.350 -0.010 0.000 0.292 28 T C -1.397 172.926 174.700 -0.629 0.000 1.012 28 T CA -0.491 61.269 62.100 -0.566 0.000 0.982 28 T CB 0.689 69.404 68.868 -0.255 0.000 1.018 28 T HN 0.351 nan 8.240 nan 0.000 0.451 29 W N 1.217 122.455 121.300 -0.103 0.000 2.915 29 W HA 0.372 5.026 4.660 -0.010 0.000 0.337 29 W C -0.374 176.057 176.519 -0.146 0.000 1.102 29 W CA -0.805 56.449 57.345 -0.152 0.000 1.224 29 W CB 1.725 30.951 29.460 -0.389 0.000 1.416 29 W HN 0.423 nan 8.180 nan 0.000 0.503 30 T N 4.031 118.674 114.554 0.148 0.000 2.780 30 T HA 0.427 4.771 4.350 -0.010 0.000 0.294 30 T C 0.513 175.251 174.700 0.062 0.000 0.949 30 T CA -0.337 61.817 62.100 0.090 0.000 1.074 30 T CB 0.689 69.611 68.868 0.090 0.000 0.910 30 T HN 0.031 nan 8.240 nan 0.000 0.501 31 L N 2.878 124.106 121.223 0.008 0.000 2.439 31 L HA 0.506 4.840 4.340 -0.010 0.000 0.259 31 L C 1.401 178.316 176.870 0.075 0.000 1.129 31 L CA -0.827 54.016 54.840 0.005 0.000 0.803 31 L CB 0.764 42.783 42.059 -0.066 0.000 1.161 31 L HN 0.713 nan 8.230 nan 0.000 0.462 32 T N -4.118 110.500 114.554 0.107 0.000 2.922 32 T HA 0.222 4.566 4.350 -0.010 0.000 0.281 32 T C 0.873 175.592 174.700 0.032 0.000 1.005 32 T CA -0.029 62.110 62.100 0.065 0.000 0.982 32 T CB 1.382 70.284 68.868 0.056 0.000 1.158 32 T HN 0.718 nan 8.240 nan 0.000 0.566 33 T N -2.056 112.510 114.554 0.020 0.000 3.113 33 T HA 0.412 4.756 4.350 -0.010 0.000 0.256 33 T C 0.788 175.486 174.700 -0.005 0.000 1.131 33 T CA -0.025 62.081 62.100 0.010 0.000 1.074 33 T CB -0.439 68.440 68.868 0.019 0.000 0.944 33 T HN 0.947 nan 8.240 nan 0.000 0.516 34 A N 2.280 125.093 122.820 -0.012 0.000 2.312 34 A HA 0.700 5.015 4.320 -0.010 0.000 0.326 34 A C 0.456 178.007 177.584 -0.054 0.000 1.172 34 A CA -0.884 51.133 52.037 -0.034 0.000 0.821 34 A CB 0.368 19.344 19.000 -0.039 0.000 1.166 34 A HN 0.279 nan 8.150 nan 0.000 0.493 35 M N 1.804 121.356 119.600 -0.081 0.000 2.284 35 M HA 0.133 4.607 4.480 -0.010 0.000 0.351 35 M C -0.029 176.185 176.300 -0.143 0.000 1.443 35 M CA 0.845 56.073 55.300 -0.119 0.000 1.031 35 M CB 0.134 32.648 32.600 -0.142 0.000 1.893 35 M HN 0.875 nan 8.290 nan 0.000 0.456 36 Q N 2.290 121.984 119.800 -0.176 0.000 2.377 36 Q HA 0.372 4.706 4.340 -0.010 0.000 0.279 36 Q C -1.789 173.937 176.000 -0.456 0.000 1.049 36 Q CA -0.580 55.024 55.803 -0.331 0.000 0.825 36 Q CB 1.692 30.176 28.738 -0.422 0.000 1.401 36 Q HN 0.512 nan 8.270 nan 0.000 0.404 37 D N 2.283 122.380 120.400 -0.504 0.000 2.264 37 D HA 0.297 4.931 4.640 -0.010 0.000 0.250 37 D C -0.974 174.868 176.300 -0.763 0.000 1.113 37 D CA 0.487 54.212 54.000 -0.459 0.000 0.871 37 D CB 0.442 41.079 40.800 -0.271 0.000 1.167 37 D HN 0.385 nan 8.370 nan 0.000 0.447 38 Y N 0.109 120.099 120.300 -0.516 0.000 2.361 38 Y HA 0.371 4.916 4.550 -0.010 0.000 0.337 38 Y C 0.549 176.122 175.900 -0.545 0.000 0.965 38 Y CA -0.941 56.672 58.100 -0.812 0.000 1.091 38 Y CB 1.908 39.290 38.460 -1.797 0.000 1.182 38 Y HN 0.134 nan 8.280 nan 0.000 0.450 39 T N 0.034 114.547 114.554 -0.070 0.000 2.863 39 T HA 0.970 5.315 4.350 -0.010 0.000 0.285 39 T C -0.514 174.374 174.700 0.312 0.000 1.009 39 T CA -0.752 61.404 62.100 0.094 0.000 0.989 39 T CB 1.892 70.783 68.868 0.039 0.000 1.004 39 T HN 0.839 nan 8.240 nan 0.000 0.455 40 A N 1.833 124.822 122.820 0.282 0.000 2.566 40 A HA 0.879 5.193 4.320 -0.010 0.000 0.292 40 A C -0.532 177.129 177.584 0.127 0.000 1.112 40 A CA -0.947 51.232 52.037 0.236 0.000 0.707 40 A CB 1.764 20.924 19.000 0.267 0.000 1.302 40 A HN 0.855 nan 8.150 nan 0.000 0.409 41 S N -0.377 115.373 115.700 0.084 0.000 2.542 41 S HA 0.880 5.344 4.470 -0.010 0.000 0.293 41 S C -0.606 174.015 174.600 0.035 0.000 1.089 41 S CA -0.425 57.806 58.200 0.053 0.000 0.961 41 S CB 1.826 65.051 63.200 0.042 0.000 1.062 41 S HN 1.152 nan 8.310 nan 0.000 0.483 42 T N 0.011 114.581 114.554 0.026 0.000 2.942 42 T HA 0.362 4.707 4.350 -0.010 0.000 0.327 42 T C 0.729 175.436 174.700 0.012 0.000 1.360 42 T CA -0.229 61.879 62.100 0.014 0.000 1.055 42 T CB 1.122 69.996 68.868 0.010 0.000 1.261 42 T HN 0.550 nan 8.240 nan 0.000 0.485 43 S N 3.285 118.989 115.700 0.006 0.000 2.527 43 S HA 0.250 4.714 4.470 -0.010 0.000 0.222 43 S C 0.889 175.490 174.600 0.002 0.000 0.985 43 S CA -0.160 58.043 58.200 0.005 0.000 0.921 43 S CB -0.600 62.601 63.200 0.002 0.000 0.772 43 S HN 0.632 nan 8.310 nan 0.000 0.529 44 L N 2.391 123.614 121.223 0.001 0.000 2.461 44 L HA 0.220 4.555 4.340 -0.010 0.000 0.272 44 L C 1.400 178.272 176.870 0.003 0.000 1.197 44 L CA 0.262 55.102 54.840 -0.001 0.000 0.836 44 L CB 0.589 42.645 42.059 -0.004 0.000 1.105 44 L HN 0.384 nan 8.230 nan 0.000 0.477 45 T N -2.413 112.142 114.554 0.002 0.000 3.111 45 T HA 0.216 4.561 4.350 -0.010 0.000 0.284 45 T C 0.707 175.411 174.700 0.007 0.000 0.983 45 T CA 0.020 62.123 62.100 0.005 0.000 0.900 45 T CB 0.324 69.193 68.868 0.003 0.000 1.132 45 T HN 0.637 nan 8.240 nan 0.000 0.531 46 G N 1.017 109.820 108.800 0.004 0.000 2.583 46 G HA2 0.312 4.266 3.960 -0.010 0.000 0.275 46 G HA3 0.312 4.266 3.960 -0.010 0.000 0.275 46 G C -0.304 174.603 174.900 0.012 0.000 1.342 46 G CA -0.706 44.396 45.100 0.004 0.000 1.030 46 G HN 0.568 nan 8.290 nan 0.000 0.520 47 E N -0.863 119.343 120.200 0.010 0.000 2.558 47 E HA -0.011 4.334 4.350 -0.010 0.000 0.255 47 E C -0.163 176.452 176.600 0.026 0.000 0.968 47 E CA 0.022 56.434 56.400 0.022 0.000 0.939 47 E CB 0.121 29.824 29.700 0.005 0.000 0.921 47 E HN 0.203 nan 8.360 nan 0.000 0.477 48 I N 5.771 126.385 120.570 0.074 0.000 2.325 48 I HA 0.251 4.415 4.170 -0.010 0.000 0.291 48 I C 0.379 176.595 176.117 0.165 0.000 1.019 48 I CA -0.199 61.164 61.300 0.105 0.000 1.302 48 I CB 0.911 38.991 38.000 0.133 0.000 1.401 48 I HN 0.386 nan 8.210 nan 0.000 0.485 49 R N 4.997 125.558 120.500 0.101 0.000 2.670 49 R HA 0.675 5.009 4.340 -0.010 0.000 0.289 49 R C -1.317 175.101 176.300 0.196 0.000 0.965 49 R CA -0.943 55.237 56.100 0.134 0.000 0.899 49 R CB 2.626 32.819 30.300 -0.179 0.000 1.173 49 R HN 0.299 nan 8.270 nan 0.000 0.456 50 V N 2.225 122.338 119.914 0.333 0.000 2.328 50 V HA 0.499 4.613 4.120 -0.010 0.000 0.278 50 V C -0.210 176.061 176.094 0.295 0.000 1.021 50 V CA -0.657 61.812 62.300 0.282 0.000 0.838 50 V CB 1.240 33.243 31.823 0.301 0.000 0.999 50 V HN 0.894 nan 8.190 nan 0.000 0.447 51 A N 5.444 128.408 122.820 0.239 0.000 2.303 51 A HA 0.784 5.098 4.320 -0.010 0.000 0.320 51 A C -0.958 176.796 177.584 0.284 0.000 1.192 51 A CA -0.446 51.753 52.037 0.270 0.000 0.821 51 A CB 0.840 19.952 19.000 0.186 0.000 1.188 51 A HN 0.662 nan 8.150 nan 0.000 0.492 52 F N 3.638 123.661 119.950 0.122 0.000 2.411 52 F HA 0.476 4.997 4.527 -0.011 0.000 0.355 52 F C 1.130 176.980 175.800 0.084 0.000 1.117 52 F CA -0.071 57.982 58.000 0.088 0.000 1.139 52 F CB 1.510 40.562 39.000 0.086 0.000 1.120 52 F HN 0.540 nan 8.300 nan 0.000 0.493 53 T N 0.353 114.885 114.554 -0.036 0.000 3.004 53 T HA 0.120 4.464 4.350 -0.010 0.000 0.266 53 T C 0.286 174.835 174.700 -0.252 0.000 0.986 53 T CA 0.100 62.114 62.100 -0.142 0.000 0.902 53 T CB -0.328 68.531 68.868 -0.015 0.000 1.118 53 T HN 0.529 nan 8.240 nan 0.000 0.522 54 N N 1.024 119.509 118.700 -0.358 0.000 2.599 54 N HA 0.187 4.922 4.740 -0.010 0.000 0.309 54 N C -1.084 174.269 175.510 -0.263 0.000 1.743 54 N CA -0.478 52.450 53.050 -0.204 0.000 0.918 54 N CB 0.114 38.595 38.487 -0.010 0.000 1.339 54 N HN 0.174 nan 8.380 nan 0.000 0.493 55 D N 1.173 121.210 120.400 -0.605 0.000 2.525 55 D HA 0.403 5.037 4.640 -0.010 0.000 0.235 55 D C -0.395 175.868 176.300 -0.063 0.000 1.137 55 D CA 0.458 54.266 54.000 -0.320 0.000 0.868 55 D CB 0.825 41.429 40.800 -0.326 0.000 1.180 55 D HN 0.606 nan 8.370 nan 0.000 0.465 56 A N 2.166 125.017 122.820 0.052 0.000 2.564 56 A HA 0.506 4.821 4.320 -0.010 0.000 0.291 56 A C -0.435 177.182 177.584 0.054 0.000 1.102 56 A CA -0.778 51.281 52.037 0.036 0.000 0.660 56 A CB 0.644 19.666 19.000 0.037 0.000 1.283 56 A HN 0.414 nan 8.150 nan 0.000 0.430 57 T N 1.295 115.862 114.554 0.023 0.000 2.800 57 T HA 0.390 4.735 4.350 -0.010 0.000 0.283 57 T C 1.477 176.198 174.700 0.035 0.000 0.999 57 T CA 2.232 64.340 62.100 0.013 0.000 1.176 57 T CB 0.023 68.890 68.868 -0.002 0.000 0.973 57 T HN 2.405 nan 8.240 nan 0.000 0.519 58 G N 3.560 112.380 108.800 0.033 0.000 2.176 58 G HA2 -0.243 3.711 3.960 -0.010 0.000 0.253 58 G HA3 -0.243 3.711 3.960 -0.010 0.000 0.253 58 G C 0.144 175.094 174.900 0.083 0.000 0.979 58 G CA -0.280 44.845 45.100 0.043 0.000 0.641 58 G HN 0.723 nan 8.290 nan 0.000 0.530 59 R N 0.968 121.549 120.500 0.135 0.000 2.346 59 R HA 0.638 4.972 4.340 -0.010 0.000 0.311 59 R C -1.108 175.337 176.300 0.241 0.000 0.983 59 R CA -0.538 55.684 56.100 0.204 0.000 0.880 59 R CB 1.138 31.636 30.300 0.331 0.000 1.100 59 R HN 0.215 nan 8.270 nan 0.000 0.453 60 D N 1.214 121.661 120.400 0.078 0.000 2.654 60 D HA 0.254 4.888 4.640 -0.010 0.000 0.231 60 D C -1.153 175.014 176.300 -0.222 0.000 1.239 60 D CA -0.477 53.535 54.000 0.020 0.000 0.790 60 D CB 2.723 43.726 40.800 0.338 0.000 1.480 60 D HN 0.069 nan 8.370 nan 0.000 0.442 61 V N 1.175 120.860 119.914 -0.382 0.000 2.604 61 V HA 0.406 4.521 4.120 -0.010 0.000 0.305 61 V C -0.355 175.510 176.094 -0.381 0.000 1.043 61 V CA -0.624 61.425 62.300 -0.418 0.000 0.888 61 V CB 2.073 33.537 31.823 -0.598 0.000 0.995 61 V HN 0.421 nan 8.190 nan 0.000 0.429 62 Q N 2.944 122.406 119.800 -0.564 0.000 2.325 62 Q HA 0.650 4.984 4.340 -0.010 0.000 0.270 62 Q C -1.783 173.927 176.000 -0.484 0.000 1.020 62 Q CA -0.449 54.826 55.803 -0.880 0.000 0.785 62 Q CB 2.138 30.086 28.738 -1.316 0.000 1.259 62 Q HN 0.616 nan 8.270 nan 0.000 0.452 63 V N 4.181 123.876 119.914 -0.365 0.000 2.398 63 V HA 0.097 4.211 4.120 -0.010 0.000 0.286 63 V C 0.454 176.451 176.094 -0.162 0.000 1.026 63 V CA -0.485 61.702 62.300 -0.187 0.000 0.868 63 V CB 1.444 33.268 31.823 0.001 0.000 0.982 63 V HN 0.871 nan 8.190 nan 0.000 0.443 64 D N 2.879 123.151 120.400 -0.214 0.000 2.110 64 D HA 0.024 4.658 4.640 -0.010 0.000 0.202 64 D C 0.030 176.358 176.300 0.046 0.000 0.975 64 D CA 1.770 55.666 54.000 -0.173 0.000 0.839 64 D CB 0.386 40.955 40.800 -0.386 0.000 0.996 64 D HN 0.673 nan 8.370 nan 0.000 0.464 65 Y N -1.488 118.817 120.300 0.008 0.000 2.774 65 Y HA 0.377 4.921 4.550 -0.009 0.000 0.346 65 Y C -1.133 174.659 175.900 -0.180 0.000 1.222 65 Y CA -1.899 56.213 58.100 0.019 0.000 1.088 65 Y CB 0.259 38.727 38.460 0.012 0.000 1.354 65 Y HN -0.081 nan 8.280 nan 0.000 0.455 66 I N -0.051 120.498 120.570 -0.036 0.000 2.957 66 I HA 0.951 5.115 4.170 -0.010 0.000 0.310 66 I C -1.507 174.633 176.117 0.038 0.000 1.063 66 I CA -1.498 59.710 61.300 -0.155 0.000 1.033 66 I CB 2.419 40.059 38.000 -0.600 0.000 1.230 66 I HN 0.461 nan 8.210 nan 0.000 0.447 67 V N 4.479 124.408 119.914 0.025 0.000 2.444 67 V HA 0.446 4.560 4.120 -0.010 0.000 0.294 67 V C -0.275 175.817 176.094 -0.003 0.000 1.022 67 V CA -0.596 61.709 62.300 0.008 0.000 0.850 67 V CB 1.529 33.365 31.823 0.022 0.000 0.992 67 V HN 0.567 nan 8.190 nan 0.000 0.426 68 V N 4.858 124.775 119.914 0.005 0.000 2.350 68 V HA 0.456 4.570 4.120 -0.010 0.000 0.285 68 V C 0.354 176.465 176.094 0.028 0.000 1.014 68 V CA -0.796 61.514 62.300 0.017 0.000 0.831 68 V CB 1.217 33.055 31.823 0.026 0.000 1.000 68 V HN 0.975 nan 8.190 nan 0.000 0.433 69 N N 4.333 123.048 118.700 0.026 0.000 2.714 69 N HA -0.227 4.507 4.740 -0.010 0.000 0.252 69 N C 1.235 176.761 175.510 0.026 0.000 1.014 69 N CA 1.520 54.587 53.050 0.029 0.000 0.735 69 N CB -0.948 37.562 38.487 0.038 0.000 0.924 69 N HN 1.499 nan 8.380 nan 0.000 0.540 70 G N -1.217 107.591 108.800 0.012 0.000 2.199 70 G HA2 -0.330 3.624 3.960 -0.010 0.000 0.254 70 G HA3 -0.330 3.624 3.960 -0.010 0.000 0.254 70 G C -0.128 174.764 174.900 -0.013 0.000 0.982 70 G CA 0.498 45.597 45.100 -0.001 0.000 0.632 70 G HN 0.537 nan 8.290 nan 0.000 0.529 71 Q N 1.093 120.894 119.800 0.002 0.000 2.325 71 Q HA 0.551 4.885 4.340 -0.010 0.000 0.262 71 Q C -0.435 175.551 176.000 -0.023 0.000 0.968 71 Q CA -0.277 55.526 55.803 -0.000 0.000 0.877 71 Q CB 1.574 30.349 28.738 0.062 0.000 1.253 71 Q HN 0.188 nan 8.270 nan 0.000 0.448 72 T N 3.303 117.808 114.554 -0.081 0.000 2.832 72 T HA 0.315 4.659 4.350 -0.010 0.000 0.296 72 T C -0.120 174.558 174.700 -0.038 0.000 0.968 72 T CA -0.343 61.672 62.100 -0.142 0.000 1.107 72 T CB 0.378 69.042 68.868 -0.340 0.000 0.916 72 T HN 0.319 nan 8.240 nan 0.000 0.517 73 R N 3.044 123.572 120.500 0.047 0.000 2.371 73 R HA 0.249 4.583 4.340 -0.010 0.000 0.312 73 R C -0.326 176.157 176.300 0.306 0.000 0.980 73 R CA -0.909 55.302 56.100 0.184 0.000 0.867 73 R CB 1.203 31.685 30.300 0.305 0.000 1.163 73 R HN 0.502 nan 8.270 nan 0.000 0.492 74 Q N 1.484 121.417 119.800 0.222 0.000 2.332 74 Q HA 0.110 4.445 4.340 -0.010 0.000 0.263 74 Q C 0.984 177.158 176.000 0.290 0.000 0.979 74 Q CA 0.062 56.016 55.803 0.252 0.000 0.885 74 Q CB 1.544 30.358 28.738 0.128 0.000 1.218 74 Q HN 0.764 nan 8.270 nan 0.000 0.405 75 A N 3.644 126.664 122.820 0.332 0.000 1.933 75 A HA -0.207 4.107 4.320 -0.010 0.000 0.218 75 A C 1.602 179.188 177.584 0.004 0.000 1.175 75 A CA 1.733 53.878 52.037 0.179 0.000 0.628 75 A CB -0.219 18.895 19.000 0.190 0.000 0.814 75 A HN 0.794 nan 8.150 nan 0.000 0.444 76 E N -0.051 120.174 120.200 0.043 0.000 2.418 76 E HA -0.126 4.218 4.350 -0.010 0.000 0.197 76 E C 0.412 177.015 176.600 0.007 0.000 1.026 76 E CA 0.872 57.285 56.400 0.020 0.000 0.862 76 E CB -0.516 29.208 29.700 0.039 0.000 0.799 76 E HN 0.514 nan 8.360 nan 0.000 0.518 77 N N 0.960 119.667 118.700 0.011 0.000 2.336 77 N HA 0.001 4.735 4.740 -0.010 0.000 0.189 77 N C -0.141 175.347 175.510 -0.036 0.000 1.113 77 N CA 0.315 53.365 53.050 0.001 0.000 0.858 77 N CB 0.295 38.796 38.487 0.024 0.000 0.970 77 N HN 0.156 nan 8.380 nan 0.000 0.471 78 Q N -0.117 119.624 119.800 -0.099 0.000 2.274 78 Q HA 0.290 4.624 4.340 -0.010 0.000 0.256 78 Q C 0.707 176.637 176.000 -0.116 0.000 0.927 78 Q CA -0.090 55.613 55.803 -0.167 0.000 0.939 78 Q CB 1.478 29.963 28.738 -0.422 0.000 1.201 78 Q HN -0.029 nan 8.270 nan 0.000 0.426 79 S N 0.660 116.314 115.700 -0.077 0.000 2.453 79 S HA 0.016 4.480 4.470 -0.010 0.000 0.231 79 S C 0.836 175.402 174.600 -0.056 0.000 1.005 79 S CA 0.195 58.365 58.200 -0.050 0.000 0.949 79 S CB 0.406 63.589 63.200 -0.028 0.000 0.774 79 S HN 0.372 nan 8.310 nan 0.000 0.510 80 V N 3.517 123.389 119.914 -0.071 0.000 2.328 80 V HA 0.474 4.589 4.120 -0.010 0.000 0.278 80 V C -0.255 175.774 176.094 -0.110 0.000 1.021 80 V CA -0.700 61.562 62.300 -0.064 0.000 0.838 80 V CB 1.145 32.971 31.823 0.005 0.000 0.999 80 V HN 0.240 nan 8.190 nan 0.000 0.447 81 N N 3.051 121.674 118.700 -0.129 0.000 2.533 81 N HA 0.176 4.910 4.740 -0.010 0.000 0.289 81 N C 0.468 175.872 175.510 -0.177 0.000 1.103 81 N CA 0.078 53.043 53.050 -0.142 0.000 0.877 81 N CB 2.482 40.926 38.487 -0.072 0.000 1.419 81 N HN 0.656 nan 8.380 nan 0.000 0.517 82 T N -0.657 113.709 114.554 -0.313 0.000 3.086 82 T HA 0.261 4.606 4.350 -0.010 0.000 0.250 82 T C 1.154 175.785 174.700 -0.115 0.000 1.074 82 T CA 0.610 62.535 62.100 -0.293 0.000 0.988 82 T CB 0.279 68.810 68.868 -0.561 0.000 0.988 82 T HN 0.372 nan 8.240 nan 0.000 0.530 83 G N 0.556 109.340 108.800 -0.028 0.000 2.759 83 G HA2 0.330 4.284 3.960 -0.010 0.000 0.208 83 G HA3 0.330 4.284 3.960 -0.010 0.000 0.208 83 G C 0.237 175.261 174.900 0.207 0.000 1.076 83 G CA 0.031 45.200 45.100 0.115 0.000 0.789 83 G HN 0.472 nan 8.290 nan 0.000 0.546 84 V N 1.648 121.658 119.914 0.159 0.000 2.655 84 V HA 0.234 4.348 4.120 -0.010 0.000 0.300 84 V C -0.314 176.003 176.094 0.372 0.000 1.044 84 V CA -0.817 61.649 62.300 0.277 0.000 1.095 84 V CB 0.913 32.853 31.823 0.195 0.000 0.952 84 V HN 0.310 nan 8.190 nan 0.000 0.485 85 W N 8.137 129.699 121.300 0.437 0.000 2.387 85 W HA 0.646 5.302 4.660 -0.007 0.000 0.310 85 W C -0.387 176.161 176.519 0.049 0.000 1.181 85 W CA -0.212 57.212 57.345 0.131 0.000 1.333 85 W CB 0.933 30.359 29.460 -0.055 0.000 1.286 85 W HN 0.865 nan 8.180 nan 0.000 0.455 86 A N 5.216 127.801 122.820 -0.392 0.000 2.574 86 A HA 0.342 4.657 4.320 -0.010 0.000 0.297 86 A C 0.125 177.472 177.584 -0.395 0.000 1.062 86 A CA -0.485 51.390 52.037 -0.270 0.000 0.686 86 A CB 1.129 20.076 19.000 -0.089 0.000 1.285 86 A HN 0.690 nan 8.150 nan 0.000 0.403 87 N N 0.910 119.449 118.700 -0.268 0.000 2.727 87 N HA -0.235 4.500 4.740 -0.010 0.000 0.249 87 N C 0.155 175.450 175.510 -0.359 0.000 1.048 87 N CA 1.739 54.649 53.050 -0.234 0.000 0.714 87 N CB -1.214 37.168 38.487 -0.174 0.000 0.959 87 N HN 1.314 nan 8.380 nan 0.000 0.544 88 N N -1.163 117.236 118.700 -0.502 0.000 2.735 88 N HA -0.268 4.466 4.740 -0.010 0.000 0.248 88 N C -1.001 173.929 175.510 -0.966 0.000 1.083 88 N CA 1.909 54.647 53.050 -0.520 0.000 0.703 88 N CB -0.826 37.597 38.487 -0.106 0.000 1.005 88 N HN 0.973 nan 8.380 nan 0.000 0.550 89 Q N -2.369 116.469 119.800 -1.603 0.000 2.633 89 Q HA 0.462 4.796 4.340 -0.010 0.000 0.289 89 Q C -1.020 174.461 176.000 -0.864 0.000 0.940 89 Q CA -0.901 54.215 55.803 -1.145 0.000 0.785 89 Q CB 0.436 28.898 28.738 -0.459 0.000 1.467 89 Q HN 0.143 nan 8.270 nan 0.000 0.401 90 c N 1.155 119.617 118.600 -0.229 0.000 2.637 90 c HA 0.621 5.185 4.570 -0.010 0.000 0.418 90 c C 1.494 175.560 174.090 -0.041 0.000 1.319 90 c CA 1.403 57.766 56.329 0.057 0.000 1.949 90 c CB -0.521 42.093 42.510 0.173 0.000 2.639 90 c HN 1.140 nan 8.230 nan 0.000 0.594 91 G N 2.996 111.793 108.800 -0.006 0.000 2.246 91 G HA2 -0.159 3.796 3.960 -0.010 0.000 0.273 91 G HA3 -0.159 3.796 3.960 -0.010 0.000 0.273 91 G C 0.854 175.703 174.900 -0.085 0.000 1.055 91 G CA 0.426 45.495 45.100 -0.051 0.000 0.851 91 G HN 1.297 nan 8.290 nan 0.000 0.500 92 G N -1.114 107.618 108.800 -0.113 0.000 2.534 92 G HA2 0.371 4.326 3.960 -0.010 0.000 0.217 92 G HA3 0.371 4.326 3.960 -0.010 0.000 0.217 92 G C 0.691 175.536 174.900 -0.093 0.000 1.128 92 G CA 1.567 46.577 45.100 -0.150 0.000 0.784 92 G HN 1.531 nan 8.290 nan 0.000 0.542 93 S N -1.959 113.708 115.700 -0.055 0.000 2.550 93 S HA 0.626 5.090 4.470 -0.010 0.000 0.270 93 S C 0.142 174.726 174.600 -0.026 0.000 1.145 93 S CA -0.030 58.150 58.200 -0.034 0.000 0.852 93 S CB 1.221 64.413 63.200 -0.014 0.000 1.119 93 S HN 0.452 nan 8.310 nan 0.000 0.465 94 G N 1.108 109.892 108.800 -0.028 0.000 2.588 94 G HA2 0.459 4.413 3.960 -0.010 0.000 0.281 94 G HA3 0.459 4.413 3.960 -0.010 0.000 0.281 94 G C -0.426 174.464 174.900 -0.016 0.000 1.236 94 G CA -0.395 44.686 45.100 -0.032 0.000 0.969 94 G HN 1.116 nan 8.290 nan 0.000 0.504 95 N N -1.702 116.982 118.700 -0.027 0.000 2.756 95 N HA -0.173 4.561 4.740 -0.010 0.000 0.248 95 N C -0.438 175.084 175.510 0.021 0.000 1.062 95 N CA 0.870 53.914 53.050 -0.011 0.000 0.696 95 N CB -0.867 37.619 38.487 -0.001 0.000 0.946 95 N HN 0.545 nan 8.380 nan 0.000 0.548 96 S N -1.022 114.691 115.700 0.021 0.000 2.536 96 S HA 0.331 4.796 4.470 -0.010 0.000 0.287 96 S C 0.651 175.268 174.600 0.028 0.000 1.101 96 S CA -0.792 57.455 58.200 0.077 0.000 0.950 96 S CB 1.567 64.850 63.200 0.139 0.000 1.056 96 S HN 0.237 nan 8.310 nan 0.000 0.481 97 E N 1.733 121.935 120.200 0.004 0.000 2.427 97 E HA -0.008 4.337 4.350 -0.010 0.000 0.196 97 E C -0.708 175.711 176.600 -0.301 0.000 1.028 97 E CA 0.517 56.815 56.400 -0.169 0.000 0.864 97 E CB 0.236 29.756 29.700 -0.300 0.000 0.813 97 E HN 0.582 nan 8.360 nan 0.000 0.514 98 W N 0.934 122.171 121.300 -0.104 0.000 2.417 98 W HA 0.382 5.039 4.660 -0.004 0.000 0.317 98 W C -0.392 175.958 176.519 -0.282 0.000 1.121 98 W CA -0.512 56.671 57.345 -0.271 0.000 1.208 98 W CB 0.798 29.979 29.460 -0.466 0.000 1.253 98 W HN -0.154 nan 8.180 nan 0.000 0.533 99 L N 3.975 125.178 121.223 -0.034 0.000 2.353 99 L HA 0.296 4.630 4.340 -0.010 0.000 0.270 99 L C 0.288 177.223 176.870 0.107 0.000 1.003 99 L CA -0.545 54.333 54.840 0.063 0.000 0.862 99 L CB 0.818 42.970 42.059 0.154 0.000 1.221 99 L HN 0.683 nan 8.230 nan 0.000 0.430 100 H N 0.254 119.550 119.070 0.377 0.000 2.388 100 H HA 0.095 4.647 4.556 -0.007 0.000 0.304 100 H C 0.721 176.292 175.328 0.406 0.000 1.049 100 H CA 0.356 56.609 56.048 0.342 0.000 1.371 100 H CB 0.349 30.258 29.762 0.245 0.000 1.436 100 H HN 0.506 nan 8.280 nan 0.000 0.544 101 c N 1.622 120.498 118.600 0.461 0.000 2.422 101 c HA 0.171 4.735 4.570 -0.010 0.000 0.364 101 c C 0.475 174.690 174.090 0.207 0.000 1.251 101 c CA -1.271 55.231 56.329 0.289 0.000 2.441 101 c CB 0.373 43.040 42.510 0.261 0.000 2.393 101 c HN 0.504 nan 8.230 nan 0.000 0.606 102 N N 1.231 119.904 118.700 -0.045 0.000 2.357 102 N HA 0.426 5.161 4.740 -0.010 0.000 0.257 102 N C 0.364 175.905 175.510 0.052 0.000 1.250 102 N CA 1.150 54.125 53.050 -0.126 0.000 0.862 102 N CB 0.317 38.709 38.487 -0.158 0.000 1.066 102 N HN 1.078 nan 8.380 nan 0.000 0.468 103 G N 0.576 109.449 108.800 0.121 0.000 2.333 103 G HA2 0.351 4.306 3.960 -0.010 0.000 0.288 103 G HA3 0.351 4.306 3.960 -0.010 0.000 0.288 103 G C -2.150 172.884 174.900 0.223 0.000 1.286 103 G CA -0.768 44.399 45.100 0.112 0.000 0.865 103 G HN 0.535 nan 8.290 nan 0.000 0.506 104 Y N -1.648 118.718 120.300 0.110 0.000 2.625 104 Y HA 0.833 5.377 4.550 -0.009 0.000 0.338 104 Y C -0.768 175.174 175.900 0.071 0.000 1.123 104 Y CA -1.782 56.385 58.100 0.111 0.000 1.046 104 Y CB 1.193 39.713 38.460 0.101 0.000 1.299 104 Y HN 0.568 nan 8.280 nan 0.000 0.464 105 I N 2.367 123.102 120.570 0.275 0.000 2.336 105 I HA 0.377 4.541 4.170 -0.010 0.000 0.292 105 I C -0.089 176.151 176.117 0.205 0.000 0.991 105 I CA -0.765 60.586 61.300 0.085 0.000 1.227 105 I CB 1.844 39.794 38.000 -0.084 0.000 1.366 105 I HN 0.706 nan 8.210 nan 0.000 0.466 106 S N 4.878 120.647 115.700 0.114 0.000 2.480 106 S HA 0.449 4.913 4.470 -0.010 0.000 0.286 106 S C 0.096 174.613 174.600 -0.138 0.000 1.180 106 S CA -0.333 57.945 58.200 0.130 0.000 1.075 106 S CB 0.342 63.660 63.200 0.197 0.000 0.996 106 S HN 0.453 nan 8.310 nan 0.000 0.487 107 F N 3.487 123.492 119.950 0.091 0.000 2.639 107 F HA 0.421 4.942 4.527 -0.010 0.000 0.302 107 F C 1.425 177.256 175.800 0.051 0.000 1.097 107 F CA 0.475 58.516 58.000 0.070 0.000 1.294 107 F CB 0.247 39.289 39.000 0.070 0.000 1.027 107 F HN 0.948 nan 8.300 nan 0.000 0.550 108 G N 0.872 109.769 108.800 0.162 0.000 2.756 108 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.678 108 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.678 108 G C -0.653 174.302 174.900 0.092 0.000 1.349 108 G CA -1.220 43.942 45.100 0.103 0.000 0.847 108 G HN 0.190 nan 8.290 nan 0.000 0.548 109 N N -0.939 117.792 118.700 0.052 0.000 2.344 109 N HA 0.260 4.995 4.740 -0.010 0.000 0.236 109 N C 1.812 177.338 175.510 0.027 0.000 1.279 109 N CA 0.194 53.264 53.050 0.033 0.000 0.882 109 N CB 0.939 39.436 38.487 0.018 0.000 1.110 109 N HN 0.637 nan 8.380 nan 0.000 0.436 110 V N -0.202 119.725 119.914 0.022 0.000 2.287 110 V HA -0.145 3.970 4.120 -0.010 0.000 0.248 110 V C 1.140 177.228 176.094 -0.009 0.000 1.053 110 V CA 1.493 63.802 62.300 0.015 0.000 1.027 110 V CB -0.332 31.500 31.823 0.016 0.000 0.646 110 V HN 0.661 nan 8.190 nan 0.000 0.447 111 S N -0.090 115.601 115.700 -0.015 0.000 2.429 111 S HA 0.626 5.091 4.470 -0.010 0.000 0.302 111 S C -0.697 173.862 174.600 -0.068 0.000 1.115 111 S CA -0.597 57.583 58.200 -0.033 0.000 1.095 111 S CB 0.287 63.493 63.200 0.010 0.000 0.987 111 S HN 0.277 nan 8.310 nan 0.000 0.474 112 L N 3.483 124.573 121.223 -0.222 0.000 2.313 112 L HA 0.711 5.046 4.340 -0.010 0.000 0.268 112 L C -0.017 176.706 176.870 -0.247 0.000 1.010 112 L CA -0.794 53.876 54.840 -0.284 0.000 0.814 112 L CB 1.827 43.607 42.059 -0.465 0.000 1.304 112 L HN 0.595 nan 8.230 nan 0.000 0.441 113 E N -0.068 120.092 120.200 -0.066 0.000 2.340 113 E HA 0.441 4.786 4.350 -0.010 0.000 0.273 113 E C -1.849 174.841 176.600 0.150 0.000 0.891 113 E CA -0.714 55.678 56.400 -0.014 0.000 0.757 113 E CB 2.385 32.017 29.700 -0.113 0.000 1.231 113 E HN 0.603 nan 8.360 nan 0.000 0.439 114 H N 2.046 121.137 119.070 0.034 0.000 3.083 114 H HA 0.244 4.795 4.556 -0.009 0.000 0.339 114 H C -1.077 174.307 175.328 0.093 0.000 1.020 114 H CA -0.149 55.924 56.048 0.041 0.000 1.360 114 H CB 0.502 30.280 29.762 0.027 0.000 1.811 114 H HN 0.782 nan 8.280 nan 0.000 0.493 115 H N 6.183 124.934 119.070 -0.532 0.000 2.655 115 H HA -0.226 4.325 4.556 -0.009 0.000 0.313 115 H C -0.092 175.056 175.328 -0.300 0.000 1.141 115 H CA 0.922 56.760 56.048 -0.350 0.000 1.138 115 H CB -0.968 28.649 29.762 -0.241 0.000 1.446 115 H HN 0.891 nan 8.280 nan 0.000 0.415 116 H N -2.986 115.927 119.070 -0.262 0.000 3.211 116 H HA -0.160 4.391 4.556 -0.009 0.000 0.240 116 H C 0.111 175.146 175.328 -0.488 0.000 1.148 116 H CA 1.180 57.018 56.048 -0.349 0.000 1.160 116 H CB -1.383 28.241 29.762 -0.231 0.000 1.232 116 H HN 0.644 nan 8.280 nan 0.000 0.321 117 H N 1.100 120.107 119.070 -0.105 0.000 2.473 117 H HA 0.334 4.884 4.556 -0.010 0.000 0.327 117 H C 0.740 175.955 175.328 -0.187 0.000 1.105 117 H CA -0.096 55.925 56.048 -0.046 0.000 1.280 117 H CB 0.963 30.766 29.762 0.068 0.000 1.450 117 H HN 0.289 nan 8.280 nan 0.000 0.492 118 H N 3.069 122.301 119.070 0.269 0.000 2.481 118 H HA 0.232 4.782 4.556 -0.010 0.000 0.333 118 H C 0.104 175.561 175.328 0.215 0.000 1.066 118 H CA -0.463 55.691 56.048 0.177 0.000 1.209 118 H CB 1.484 31.302 29.762 0.094 0.000 1.445 118 H HN 0.844 nan 8.280 nan 0.000 0.488 119 H N 0.000 119.165 119.070 0.158 0.000 2.539 119 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 119 H CA 0.000 56.109 56.048 0.102 0.000 1.023 119 H CB 0.000 29.801 29.762 0.065 0.000 1.292 119 H HN 0.000 nan 8.280 nan 0.000 0.496