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 2ccz_1_A DATA FIRST_RESID -6 DATA SEQUENCE MDPNSLXMTN RLVLSGTVCR APLRKVSPSG IPHCQFVLEH RSVQEEAGFH DATA SEQUENCE RQAWCQMPVI VSGHENQAIT HSITVGSRIT VQGFISCHKA KNGLSKMVLH DATA SEQUENCE AEQIELIDSV DKLAAALEHH HHH 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 -6 M HA 0.000 nan 4.480 nan 0.000 0.227 -6 M C 0.000 176.291 176.300 -0.016 0.000 1.140 -6 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 -6 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 -5 D N 0.610 120.999 120.400 -0.018 0.000 3.105 -5 D HA 0.406 5.047 4.640 0.001 0.000 0.291 -5 D C -0.246 176.042 176.300 -0.020 0.000 1.218 -5 D CA 1.269 55.259 54.000 -0.017 0.000 1.029 -5 D CB -0.614 40.176 40.800 -0.016 0.000 1.207 -5 D HN 0.521 nan 8.370 nan 0.000 0.437 -4 P HA -0.039 nan 4.420 nan 0.000 0.218 -4 P C 0.276 177.558 177.300 -0.031 0.000 1.149 -4 P CA 0.868 63.952 63.100 -0.028 0.000 0.817 -4 P CB -0.284 31.397 31.700 -0.032 0.000 0.785 -3 N N -0.193 118.487 118.700 -0.033 0.000 3.085 -3 N HA -0.028 4.713 4.740 0.001 0.000 0.313 -3 N C 0.517 176.012 175.510 -0.026 0.000 1.277 -3 N CA 0.379 53.409 53.050 -0.034 0.000 1.150 -3 N CB -0.207 38.260 38.487 -0.034 0.000 1.437 -3 N HN 0.054 nan 8.380 nan 0.000 0.558 -2 S N -0.894 114.791 115.700 -0.024 0.000 2.629 -2 S HA 0.438 4.909 4.470 0.001 0.000 0.236 -2 S C 0.235 174.824 174.600 -0.018 0.000 1.010 -2 S CA -0.185 58.003 58.200 -0.019 0.000 0.981 -2 S CB -0.201 62.989 63.200 -0.017 0.000 0.919 -2 S HN 0.479 nan 8.310 nan 0.000 0.514 2 T N 2.139 116.677 114.554 -0.026 0.000 2.728 2 T HA 0.538 4.889 4.350 0.001 0.000 0.296 2 T C -0.531 174.169 174.700 -0.001 0.000 0.940 2 T CA 0.018 62.110 62.100 -0.013 0.000 1.013 2 T CB 0.377 69.241 68.868 -0.007 0.000 0.912 2 T HN 0.542 nan 8.240 nan 0.000 0.484 3 N N 3.756 122.465 118.700 0.015 0.000 2.697 3 N HA 0.253 4.994 4.740 0.001 0.000 0.271 3 N C -1.681 173.874 175.510 0.076 0.000 1.149 3 N CA -0.810 52.263 53.050 0.037 0.000 0.939 3 N CB 1.580 40.090 38.487 0.037 0.000 1.534 3 N HN 0.435 nan 8.380 nan 0.000 0.556 4 R N 1.559 122.093 120.500 0.056 0.000 2.628 4 R HA 0.570 4.911 4.340 0.001 0.000 0.288 4 R C -1.259 175.058 176.300 0.030 0.000 0.980 4 R CA -0.691 55.444 56.100 0.059 0.000 0.891 4 R CB 1.577 31.903 30.300 0.042 0.000 1.188 4 R HN 0.624 nan 8.270 nan 0.000 0.450 5 L N 4.107 125.341 121.223 0.018 0.000 2.386 5 L HA 0.684 5.025 4.340 0.001 0.000 0.271 5 L C -1.452 175.404 176.870 -0.023 0.000 0.993 5 L CA -0.853 53.977 54.840 -0.016 0.000 0.819 5 L CB 2.150 44.188 42.059 -0.035 0.000 1.294 5 L HN 0.426 nan 8.230 nan 0.000 0.414 6 V N 5.952 125.848 119.914 -0.030 0.000 2.409 6 V HA 0.455 4.576 4.120 0.001 0.000 0.290 6 V C -0.653 175.420 176.094 -0.034 0.000 1.017 6 V CA -0.484 61.805 62.300 -0.019 0.000 0.841 6 V CB 1.916 33.738 31.823 -0.002 0.000 1.003 6 V HN 0.588 nan 8.190 nan 0.000 0.426 7 L N 4.535 125.742 121.223 -0.027 0.000 2.385 7 L HA 0.732 5.073 4.340 0.001 0.000 0.273 7 L C -0.029 176.883 176.870 0.072 0.000 0.990 7 L CA 0.487 55.317 54.840 -0.017 0.000 0.821 7 L CB 2.411 44.420 42.059 -0.084 0.000 1.279 7 L HN 0.595 nan 8.230 nan 0.000 0.412 8 S N 1.802 117.602 115.700 0.167 0.000 2.651 8 S HA 1.001 5.472 4.470 0.001 0.000 0.291 8 S C -0.213 174.494 174.600 0.178 0.000 1.141 8 S CA 0.026 58.309 58.200 0.138 0.000 1.027 8 S CB 1.665 64.930 63.200 0.108 0.000 1.043 8 S HN 1.070 nan 8.310 nan 0.000 0.530 9 G N 0.552 109.408 108.800 0.093 0.000 2.328 9 G HA2 0.421 4.381 3.960 0.001 0.000 0.295 9 G HA3 0.421 4.381 3.960 0.001 0.000 0.295 9 G C -0.994 173.940 174.900 0.055 0.000 1.413 9 G CA -0.429 44.706 45.100 0.057 0.000 0.817 9 G HN 0.796 nan 8.290 nan 0.000 0.546 10 T N -1.616 112.966 114.554 0.046 0.000 2.795 10 T HA 0.612 4.963 4.350 0.001 0.000 0.282 10 T C 0.425 175.169 174.700 0.074 0.000 0.980 10 T CA -0.054 62.073 62.100 0.044 0.000 1.012 10 T CB 1.353 70.240 68.868 0.031 0.000 0.936 10 T HN 1.977 nan 8.240 nan 0.000 0.457 11 V N 4.223 124.172 119.914 0.059 0.000 2.521 11 V HA 0.269 4.389 4.120 0.001 0.000 0.286 11 V C 1.025 177.160 176.094 0.068 0.000 1.034 11 V CA -0.198 62.162 62.300 0.100 0.000 1.045 11 V CB -0.563 31.218 31.823 -0.071 0.000 0.974 11 V HN 1.203 nan 8.190 nan 0.000 0.480 12 C N 3.789 123.153 119.300 0.107 0.000 3.065 12 C HA 0.574 5.035 4.460 0.001 0.000 0.285 12 C C 0.912 175.945 174.990 0.073 0.000 1.257 12 C CA -0.424 58.642 59.018 0.080 0.000 1.691 12 C CB -1.257 26.540 27.740 0.094 0.000 2.089 12 C HN 0.891 nan 8.230 nan 0.000 0.630 13 R N 1.540 122.101 120.500 0.102 0.000 2.451 13 R HA 0.635 4.976 4.340 0.001 0.000 0.307 13 R C 0.024 176.382 176.300 0.097 0.000 0.965 13 R CA 0.187 56.341 56.100 0.090 0.000 0.865 13 R CB 1.095 31.452 30.300 0.095 0.000 1.174 13 R HN 0.402 nan 8.270 nan 0.000 0.455 14 A N 5.342 128.183 122.820 0.034 0.000 2.536 14 A HA 0.224 4.545 4.320 0.001 0.000 0.234 14 A C -1.923 175.675 177.584 0.023 0.000 1.076 14 A CA -0.773 51.257 52.037 -0.011 0.000 0.769 14 A CB -0.354 18.638 19.000 -0.014 0.000 1.020 14 A HN 0.604 nan 8.150 nan 0.000 0.508 15 P HA 0.299 nan 4.420 nan 0.000 0.264 15 P C -0.392 176.925 177.300 0.028 0.000 1.229 15 P CA 0.390 63.502 63.100 0.019 0.000 0.780 15 P CB -0.055 31.596 31.700 -0.082 0.000 0.808 16 L N 5.551 126.803 121.223 0.049 0.000 2.302 16 L HA 0.365 4.706 4.340 0.001 0.000 0.285 16 L C 0.960 177.843 176.870 0.023 0.000 1.090 16 L CA -0.758 54.097 54.840 0.026 0.000 0.866 16 L CB -0.888 41.178 42.059 0.012 0.000 1.244 16 L HN 0.342 nan 8.230 nan 0.000 0.435 17 R N 2.621 123.142 120.500 0.034 0.000 2.459 17 R HA 0.808 5.149 4.340 0.001 0.000 0.281 17 R C -0.298 176.047 176.300 0.074 0.000 1.050 17 R CA -0.291 55.844 56.100 0.059 0.000 1.055 17 R CB 1.265 31.608 30.300 0.072 0.000 1.045 17 R HN 0.842 nan 8.270 nan 0.000 0.495 18 K N 0.640 121.121 120.400 0.136 0.000 2.578 18 K HA 0.443 4.763 4.320 0.001 0.000 0.287 18 K C -1.800 174.981 176.600 0.302 0.000 1.010 18 K CA -0.710 55.670 56.287 0.156 0.000 0.889 18 K CB 2.358 34.890 32.500 0.055 0.000 1.514 18 K HN 0.247 nan 8.250 nan 0.000 0.424 19 V N 1.716 121.759 119.914 0.214 0.000 2.482 19 V HA 0.444 4.565 4.120 0.001 0.000 0.295 19 V C -0.110 176.059 176.094 0.125 0.000 1.026 19 V CA -0.730 61.641 62.300 0.118 0.000 0.856 19 V CB 1.019 32.875 31.823 0.055 0.000 1.001 19 V HN 0.961 nan 8.190 nan 0.000 0.424 20 S N 5.572 121.317 115.700 0.076 0.000 2.545 20 S HA 0.590 5.061 4.470 0.001 0.000 0.275 20 S C -0.855 173.755 174.600 0.016 0.000 1.299 20 S CA -1.346 56.908 58.200 0.089 0.000 1.048 20 S CB 0.236 63.511 63.200 0.123 0.000 0.938 20 S HN 0.551 nan 8.310 nan 0.000 0.496 21 P HA -0.265 nan 4.420 nan 0.000 0.238 21 P C 1.126 178.431 177.300 0.009 0.000 1.108 21 P CA 2.375 65.488 63.100 0.022 0.000 0.992 21 P CB -0.038 31.677 31.700 0.025 0.000 0.748 22 S N -2.433 113.265 115.700 -0.004 0.000 2.660 22 S HA 0.252 4.723 4.470 0.001 0.000 0.228 22 S C 1.542 176.132 174.600 -0.015 0.000 0.966 22 S CA 0.796 58.991 58.200 -0.009 0.000 0.940 22 S CB -0.689 62.500 63.200 -0.018 0.000 0.773 22 S HN 0.485 nan 8.310 nan 0.000 0.535 23 G N 1.291 110.080 108.800 -0.018 0.000 2.143 23 G HA2 -0.213 3.748 3.960 0.001 0.000 0.249 23 G HA3 -0.213 3.748 3.960 0.001 0.000 0.249 23 G C 0.004 174.865 174.900 -0.064 0.000 0.981 23 G CA -0.337 44.759 45.100 -0.008 0.000 0.665 23 G HN 0.439 nan 8.290 nan 0.000 0.528 24 I N 2.325 122.799 120.570 -0.160 0.000 2.474 24 I HA 0.339 4.510 4.170 0.001 0.000 0.287 24 I C -1.733 174.162 176.117 -0.371 0.000 1.048 24 I CA -2.585 58.528 61.300 -0.312 0.000 1.383 24 I CB 0.860 38.660 38.000 -0.332 0.000 1.412 24 I HN 0.001 nan 8.210 nan 0.000 0.531 25 P HA 0.392 nan 4.420 nan 0.000 0.298 25 P C -1.459 175.749 177.300 -0.153 0.000 1.314 25 P CA -0.256 62.743 63.100 -0.168 0.000 0.854 25 P CB 1.197 32.890 31.700 -0.011 0.000 1.019 26 H N 0.446 119.508 119.070 -0.014 0.000 2.821 26 H HA 0.658 5.215 4.556 0.001 0.000 0.373 26 H C -0.857 174.462 175.328 -0.014 0.000 1.165 26 H CA -1.152 54.885 56.048 -0.019 0.000 1.154 26 H CB 1.826 31.575 29.762 -0.022 0.000 1.765 26 H HN 0.554 nan 8.280 nan 0.000 0.549 27 C N 2.856 122.230 119.300 0.123 0.000 2.432 27 C HA 0.359 4.820 4.460 0.001 0.000 0.334 27 C C -0.285 174.751 174.990 0.076 0.000 1.155 27 C CA -0.285 58.774 59.018 0.069 0.000 1.335 27 C CB 1.011 28.767 27.740 0.027 0.000 1.964 27 C HN 0.996 nan 8.230 nan 0.000 0.444 28 Q N 3.444 123.269 119.800 0.042 0.000 2.169 28 Q HA 0.907 5.248 4.340 0.001 0.000 0.234 28 Q C -0.895 175.225 176.000 0.199 0.000 0.980 28 Q CA -0.410 55.387 55.803 -0.009 0.000 0.941 28 Q CB 1.752 30.436 28.738 -0.091 0.000 1.199 28 Q HN 1.116 nan 8.270 nan 0.000 0.496 29 F N -2.703 117.199 119.950 -0.080 0.000 2.890 29 F HA 0.442 4.970 4.527 0.002 0.000 0.326 29 F C -2.195 173.568 175.800 -0.061 0.000 1.143 29 F CA -1.261 56.702 58.000 -0.060 0.000 0.906 29 F CB 0.585 39.553 39.000 -0.053 0.000 1.303 29 F HN 0.161 nan 8.300 nan 0.000 0.447 30 V N 2.794 122.813 119.914 0.175 0.000 2.334 30 V HA 0.494 4.614 4.120 0.001 0.000 0.281 30 V C -0.509 175.667 176.094 0.137 0.000 1.016 30 V CA -0.561 61.764 62.300 0.041 0.000 0.832 30 V CB 1.085 32.928 31.823 0.033 0.000 0.999 30 V HN 0.818 nan 8.190 nan 0.000 0.439 31 L N 4.173 125.434 121.223 0.064 0.000 2.331 31 L HA 0.463 4.804 4.340 0.001 0.000 0.278 31 L C 0.247 177.145 176.870 0.047 0.000 1.106 31 L CA 0.548 55.462 54.840 0.125 0.000 0.824 31 L CB 0.979 43.092 42.059 0.089 0.000 1.142 31 L HN 0.764 nan 8.230 nan 0.000 0.443 32 E N 4.476 124.719 120.200 0.072 0.000 2.113 32 E HA 0.160 4.510 4.350 0.001 0.000 0.273 32 E C -1.338 175.286 176.600 0.040 0.000 0.924 32 E CA -0.625 55.803 56.400 0.047 0.000 0.764 32 E CB 0.510 30.291 29.700 0.135 0.000 1.104 32 E HN 0.659 nan 8.360 nan 0.000 0.406 33 H N 5.204 124.210 119.070 -0.107 0.000 2.472 33 H HA 0.488 5.045 4.556 0.002 0.000 0.338 33 H C -1.148 174.163 175.328 -0.029 0.000 1.133 33 H CA -0.555 55.454 56.048 -0.064 0.000 1.216 33 H CB 1.220 30.922 29.762 -0.100 0.000 1.497 33 H HN 0.403 nan 8.280 nan 0.000 0.500 34 R N 2.489 122.643 120.500 -0.577 0.000 2.535 34 R HA 0.307 4.648 4.340 0.001 0.000 0.274 34 R C -1.503 174.616 176.300 -0.303 0.000 1.090 34 R CA -0.381 55.628 56.100 -0.152 0.000 0.930 34 R CB 1.654 31.994 30.300 0.067 0.000 1.223 34 R HN 0.984 nan 8.270 nan 0.000 0.441 35 S N 0.243 115.926 115.700 -0.029 0.000 2.611 35 S HA 0.512 4.982 4.470 0.001 0.000 0.268 35 S C -0.932 173.740 174.600 0.118 0.000 1.156 35 S CA -0.848 57.374 58.200 0.036 0.000 0.817 35 S CB 1.469 64.740 63.200 0.118 0.000 1.122 35 S HN 0.236 nan 8.310 nan 0.000 0.466 36 V N 0.286 120.267 119.914 0.112 0.000 2.427 36 V HA 0.772 4.893 4.120 0.001 0.000 0.286 36 V C -0.751 175.448 176.094 0.175 0.000 1.034 36 V CA -0.496 61.888 62.300 0.140 0.000 0.893 36 V CB 1.004 32.895 31.823 0.112 0.000 0.982 36 V HN 0.833 nan 8.190 nan 0.000 0.452 37 Q N 2.572 122.479 119.800 0.179 0.000 2.356 37 Q HA 0.440 4.781 4.340 0.001 0.000 0.270 37 Q C -0.604 175.441 176.000 0.076 0.000 1.058 37 Q CA -0.493 55.389 55.803 0.131 0.000 0.802 37 Q CB 2.922 31.717 28.738 0.095 0.000 1.303 37 Q HN 1.123 nan 8.270 nan 0.000 0.444 38 E N 0.726 120.893 120.200 -0.056 0.000 2.197 38 E HA 0.497 4.847 4.350 0.001 0.000 0.281 38 E C -0.771 175.750 176.600 -0.132 0.000 0.995 38 E CA -0.400 55.807 56.400 -0.322 0.000 0.808 38 E CB 1.648 30.968 29.700 -0.633 0.000 1.093 38 E HN 0.261 nan 8.360 nan 0.000 0.394 39 E N 2.389 122.543 120.200 -0.076 0.000 2.274 39 E HA 0.416 4.767 4.350 0.001 0.000 0.269 39 E C -0.950 175.679 176.600 0.048 0.000 0.891 39 E CA -0.447 55.949 56.400 -0.006 0.000 0.784 39 E CB 1.640 31.351 29.700 0.018 0.000 1.225 39 E HN 0.886 nan 8.360 nan 0.000 0.412 40 A N 2.746 125.593 122.820 0.046 0.000 2.996 40 A HA -0.186 4.135 4.320 0.001 0.000 0.257 40 A C 1.105 178.796 177.584 0.178 0.000 1.394 40 A CA 1.471 53.571 52.037 0.105 0.000 0.820 40 A CB -2.269 16.803 19.000 0.120 0.000 1.054 40 A HN 1.481 nan 8.150 nan 0.000 0.619 41 G N -3.843 104.976 108.800 0.031 0.000 2.155 41 G HA2 -0.187 3.773 3.960 0.001 0.000 0.257 41 G HA3 -0.187 3.773 3.960 0.001 0.000 0.257 41 G C 0.100 174.836 174.900 -0.272 0.000 0.983 41 G CA 1.060 46.094 45.100 -0.111 0.000 0.676 41 G HN 1.571 nan 8.290 nan 0.000 0.528 42 F N -1.372 118.512 119.950 -0.109 0.000 2.691 42 F HA 0.801 5.326 4.527 -0.003 0.000 0.334 42 F C 0.474 176.155 175.800 -0.198 0.000 1.107 42 F CA -0.978 56.995 58.000 -0.045 0.000 0.991 42 F CB 1.457 40.468 39.000 0.018 0.000 1.400 42 F HN 0.047 nan 8.300 nan 0.000 0.503 43 H N -0.405 118.826 119.070 0.267 0.000 2.679 43 H HA 0.787 5.346 4.556 0.005 0.000 0.367 43 H C -1.085 174.318 175.328 0.126 0.000 1.162 43 H CA -1.043 55.094 56.048 0.149 0.000 1.181 43 H CB 1.817 31.641 29.762 0.104 0.000 1.693 43 H HN 0.449 nan 8.280 nan 0.000 0.538 44 R N -0.673 119.956 120.500 0.215 0.000 2.692 44 R HA 0.677 5.017 4.340 0.001 0.000 0.269 44 R C -1.290 175.094 176.300 0.140 0.000 1.030 44 R CA -1.209 54.978 56.100 0.144 0.000 0.882 44 R CB 0.623 30.984 30.300 0.101 0.000 1.250 44 R HN 0.582 nan 8.270 nan 0.000 0.465 45 Q N 0.686 120.561 119.800 0.125 0.000 2.327 45 Q HA 0.607 4.947 4.340 0.001 0.000 0.254 45 Q C -0.335 175.764 176.000 0.164 0.000 0.952 45 Q CA -0.080 55.807 55.803 0.139 0.000 0.884 45 Q CB 1.262 30.076 28.738 0.127 0.000 1.224 45 Q HN 0.851 nan 8.270 nan 0.000 0.422 46 A N 1.687 124.625 122.820 0.197 0.000 2.360 46 A HA 0.583 4.904 4.320 0.001 0.000 0.309 46 A C -1.229 176.534 177.584 0.299 0.000 1.311 46 A CA -0.540 51.625 52.037 0.214 0.000 0.805 46 A CB 0.128 19.240 19.000 0.186 0.000 1.144 46 A HN 1.076 nan 8.150 nan 0.000 0.486 47 W N 3.073 124.450 121.300 0.127 0.000 2.532 47 W HA 0.642 5.302 4.660 0.001 0.000 0.321 47 W C -1.122 175.463 176.519 0.110 0.000 1.037 47 W CA -0.612 56.807 57.345 0.124 0.000 1.220 47 W CB 1.492 30.989 29.460 0.062 0.000 1.361 47 W HN 0.756 nan 8.180 nan 0.000 0.468 48 C N 5.671 124.352 119.300 -1.032 0.000 3.090 48 C HA 0.422 4.883 4.460 0.001 0.000 0.347 48 C C -0.999 173.517 174.990 -0.791 0.000 1.147 48 C CA -0.474 57.927 59.018 -1.029 0.000 1.305 48 C CB 1.628 29.096 27.740 -0.453 0.000 1.692 48 C HN 0.683 nan 8.230 nan 0.000 0.506 49 Q N 3.164 122.558 119.800 -0.677 0.000 2.368 49 Q HA 0.507 4.848 4.340 0.001 0.000 0.256 49 Q C -0.817 175.051 176.000 -0.221 0.000 0.980 49 Q CA -0.317 55.299 55.803 -0.311 0.000 0.887 49 Q CB 1.835 30.481 28.738 -0.154 0.000 1.221 49 Q HN 0.560 nan 8.270 nan 0.000 0.458 50 M N 4.891 124.384 119.600 -0.178 0.000 2.066 50 M HA 0.393 4.873 4.480 0.001 0.000 0.340 50 M C -2.585 173.592 176.300 -0.205 0.000 1.053 50 M CA -2.456 52.736 55.300 -0.181 0.000 0.983 50 M CB 1.387 33.881 32.600 -0.177 0.000 1.520 50 M HN 0.144 nan 8.290 nan 0.000 0.428 51 P HA 0.159 nan 4.420 nan 0.000 0.277 51 P C -0.881 176.203 177.300 -0.361 0.000 1.354 51 P CA -0.312 62.642 63.100 -0.245 0.000 0.891 51 P CB 0.012 31.606 31.700 -0.176 0.000 1.058 52 V N 3.395 122.976 119.914 -0.555 0.000 2.973 52 V HA 0.675 4.796 4.120 0.001 0.000 0.314 52 V C -0.346 175.354 176.094 -0.657 0.000 1.066 52 V CA -0.675 61.243 62.300 -0.636 0.000 1.021 52 V CB 2.117 33.502 31.823 -0.729 0.000 1.076 52 V HN 0.359 nan 8.190 nan 0.000 0.462 53 I N 2.677 122.934 120.570 -0.522 0.000 2.775 53 I HA 0.625 4.796 4.170 0.001 0.000 0.295 53 I C -1.662 174.314 176.117 -0.235 0.000 1.287 53 I CA -0.620 60.471 61.300 -0.349 0.000 1.029 53 I CB 1.983 39.776 38.000 -0.346 0.000 1.282 53 I HN 0.806 nan 8.210 nan 0.000 0.426 54 V N 6.959 126.826 119.914 -0.078 0.000 2.487 54 V HA 0.750 4.870 4.120 0.001 0.000 0.298 54 V C -0.681 175.432 176.094 0.031 0.000 1.028 54 V CA 0.099 62.388 62.300 -0.019 0.000 0.860 54 V CB 1.833 33.677 31.823 0.034 0.000 0.991 54 V HN 0.929 nan 8.190 nan 0.000 0.427 55 S N 4.583 120.303 115.700 0.033 0.000 2.677 55 S HA 0.968 5.439 4.470 0.001 0.000 0.304 55 S C -0.037 174.546 174.600 -0.029 0.000 1.108 55 S CA 0.449 58.664 58.200 0.025 0.000 0.944 55 S CB 1.447 64.690 63.200 0.072 0.000 1.127 55 S HN 2.645 nan 8.310 nan 0.000 0.511 56 G N 2.062 110.786 108.800 -0.127 0.000 2.781 56 G HA2 -0.131 3.829 3.960 0.001 0.000 0.683 56 G HA3 -0.131 3.829 3.960 0.001 0.000 0.683 56 G C 0.141 174.959 174.900 -0.137 0.000 1.390 56 G CA 0.138 45.131 45.100 -0.177 0.000 0.850 56 G HN 0.831 nan 8.290 nan 0.000 0.557 57 H N 0.575 119.654 119.070 0.014 0.000 2.269 57 H HA -0.070 4.487 4.556 0.001 0.000 0.299 57 H C 2.330 177.680 175.328 0.036 0.000 1.058 57 H CA 1.876 57.940 56.048 0.026 0.000 1.246 57 H CB -0.660 29.114 29.762 0.020 0.000 1.376 57 H HN 0.799 nan 8.280 nan 0.000 0.503 58 E N 0.638 120.939 120.200 0.169 0.000 2.170 58 E HA -0.345 4.005 4.350 0.001 0.000 0.229 58 E C 1.823 178.476 176.600 0.087 0.000 1.074 58 E CA 2.189 58.651 56.400 0.103 0.000 0.930 58 E CB -0.351 29.395 29.700 0.076 0.000 0.806 58 E HN 0.641 nan 8.360 nan 0.000 0.478 59 N N 0.087 118.831 118.700 0.074 0.000 2.449 59 N HA -0.036 4.705 4.740 0.001 0.000 0.191 59 N C 1.547 177.092 175.510 0.058 0.000 1.161 59 N CA 0.511 53.597 53.050 0.060 0.000 0.863 59 N CB -0.106 38.408 38.487 0.046 0.000 0.980 59 N HN 0.161 nan 8.380 nan 0.000 0.458 60 Q N -0.067 119.784 119.800 0.086 0.000 2.083 60 Q HA 0.064 4.405 4.340 0.001 0.000 0.198 60 Q C 2.685 178.747 176.000 0.104 0.000 0.969 60 Q CA 1.411 57.258 55.803 0.074 0.000 0.838 60 Q CB -0.638 28.200 28.738 0.167 0.000 0.900 60 Q HN 0.702 nan 8.270 nan 0.000 0.436 61 A N 1.489 124.422 122.820 0.188 0.000 1.849 61 A HA -0.237 4.084 4.320 0.001 0.000 0.217 61 A C 2.144 179.806 177.584 0.130 0.000 1.202 61 A CA 1.806 53.977 52.037 0.223 0.000 0.629 61 A CB -1.031 18.046 19.000 0.127 0.000 0.834 61 A HN 0.366 nan 8.150 nan 0.000 0.447 62 I N -0.579 120.031 120.570 0.067 0.000 2.290 62 I HA -0.238 3.933 4.170 0.001 0.000 0.253 62 I C 2.389 178.500 176.117 -0.010 0.000 1.112 62 I CA 2.599 63.918 61.300 0.031 0.000 1.377 62 I CB -0.431 37.586 38.000 0.027 0.000 1.060 62 I HN 0.410 nan 8.210 nan 0.000 0.428 63 T N -1.189 113.333 114.554 -0.053 0.000 2.851 63 T HA -0.177 4.174 4.350 0.001 0.000 0.262 63 T C 1.774 176.372 174.700 -0.171 0.000 1.043 63 T CA 1.626 63.639 62.100 -0.145 0.000 1.140 63 T CB -0.464 68.296 68.868 -0.180 0.000 0.872 63 T HN 0.611 nan 8.240 nan 0.000 0.446 64 H N 0.188 119.249 119.070 -0.016 0.000 2.518 64 H HA 0.068 4.625 4.556 0.001 0.000 0.294 64 H C 2.081 177.390 175.328 -0.032 0.000 1.083 64 H CA 1.328 57.366 56.048 -0.018 0.000 1.264 64 H CB 0.113 29.875 29.762 -0.001 0.000 1.370 64 H HN 0.244 nan 8.280 nan 0.000 0.560 65 S N 0.354 116.078 115.700 0.040 0.000 2.540 65 S HA 0.153 4.624 4.470 0.001 0.000 0.218 65 S C 0.506 175.077 174.600 -0.049 0.000 0.977 65 S CA -0.257 57.946 58.200 0.005 0.000 0.918 65 S CB 0.101 63.309 63.200 0.014 0.000 0.806 65 S HN 0.335 nan 8.310 nan 0.000 0.496 66 I N 1.108 121.613 120.570 -0.108 0.000 2.307 66 I HA 0.442 4.612 4.170 0.001 0.000 0.287 66 I C -0.040 175.968 176.117 -0.182 0.000 1.054 66 I CA -0.604 60.590 61.300 -0.176 0.000 1.218 66 I CB 0.608 38.424 38.000 -0.307 0.000 1.398 66 I HN -0.200 nan 8.210 nan 0.000 0.475 67 T N 3.965 118.447 114.554 -0.119 0.000 2.754 67 T HA 0.301 4.651 4.350 0.001 0.000 0.286 67 T C 0.637 175.274 174.700 -0.105 0.000 0.997 67 T CA -0.574 61.472 62.100 -0.090 0.000 0.982 67 T CB 1.765 70.602 68.868 -0.051 0.000 1.027 67 T HN 0.372 nan 8.240 nan 0.000 0.529 68 V N 0.902 120.774 119.914 -0.070 0.000 2.924 68 V HA 0.458 4.578 4.120 0.001 0.000 0.305 68 V C 1.512 177.583 176.094 -0.038 0.000 1.073 68 V CA 0.810 63.078 62.300 -0.054 0.000 1.098 68 V CB 0.513 32.320 31.823 -0.025 0.000 1.000 68 V HN 1.254 nan 8.190 nan 0.000 0.484 69 G N 3.334 112.120 108.800 -0.023 0.000 2.198 69 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 69 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 69 G C 0.280 175.168 174.900 -0.021 0.000 1.025 69 G CA 0.356 45.450 45.100 -0.010 0.000 0.769 69 G HN 0.719 nan 8.290 nan 0.000 0.507 70 S N -0.729 114.945 115.700 -0.042 0.000 2.584 70 S HA 0.593 5.063 4.470 0.001 0.000 0.273 70 S C 0.758 175.345 174.600 -0.023 0.000 1.311 70 S CA -0.444 57.727 58.200 -0.049 0.000 1.034 70 S CB 0.884 64.025 63.200 -0.098 0.000 0.939 70 S HN 0.441 nan 8.310 nan 0.000 0.513 71 R N 2.266 122.757 120.500 -0.014 0.000 2.247 71 R HA 0.551 4.892 4.340 0.001 0.000 0.329 71 R C -0.654 175.650 176.300 0.007 0.000 1.014 71 R CA -0.136 55.965 56.100 0.002 0.000 0.907 71 R CB 0.648 30.949 30.300 0.001 0.000 1.146 71 R HN 0.557 nan 8.270 nan 0.000 0.499 72 I N 0.272 120.856 120.570 0.024 0.000 3.042 72 I HA 0.437 4.608 4.170 0.001 0.000 0.310 72 I C -0.982 175.171 176.117 0.059 0.000 1.117 72 I CA -0.580 60.741 61.300 0.036 0.000 1.003 72 I CB 2.819 40.840 38.000 0.036 0.000 1.228 72 I HN 0.339 nan 8.210 nan 0.000 0.443 73 T N 5.296 119.883 114.554 0.055 0.000 2.815 73 T HA 0.559 4.909 4.350 0.001 0.000 0.289 73 T C -0.938 173.794 174.700 0.053 0.000 1.000 73 T CA -0.471 61.663 62.100 0.057 0.000 0.958 73 T CB 0.652 69.547 68.868 0.046 0.000 0.944 73 T HN 0.559 nan 8.240 nan 0.000 0.442 74 V N 3.317 123.261 119.914 0.050 0.000 2.975 74 V HA 0.826 4.947 4.120 0.001 0.000 0.318 74 V C -0.847 175.248 176.094 0.001 0.000 1.077 74 V CA -0.746 61.572 62.300 0.031 0.000 1.000 74 V CB 1.807 33.648 31.823 0.030 0.000 1.066 74 V HN 1.001 nan 8.190 nan 0.000 0.452 75 Q N 1.354 121.148 119.800 -0.009 0.000 2.268 75 Q HA 0.693 5.034 4.340 0.001 0.000 0.266 75 Q C -0.638 175.350 176.000 -0.020 0.000 1.006 75 Q CA 0.205 56.003 55.803 -0.010 0.000 0.824 75 Q CB 1.783 30.527 28.738 0.010 0.000 1.306 75 Q HN 1.643 nan 8.270 nan 0.000 0.424 76 G N 1.621 110.406 108.800 -0.025 0.000 2.321 76 G HA2 0.319 4.280 3.960 0.001 0.000 0.296 76 G HA3 0.319 4.280 3.960 0.001 0.000 0.296 76 G C -1.565 173.338 174.900 0.006 0.000 1.287 76 G CA -0.530 44.553 45.100 -0.028 0.000 0.846 76 G HN 0.612 nan 8.290 nan 0.000 0.508 77 F N -0.664 119.304 119.950 0.030 0.000 2.380 77 F HA 0.854 5.381 4.527 0.000 0.000 0.325 77 F C 0.054 175.883 175.800 0.047 0.000 1.136 77 F CA -1.311 56.702 58.000 0.021 0.000 1.171 77 F CB 0.740 39.739 39.000 -0.002 0.000 1.230 77 F HN 0.360 nan 8.300 nan 0.000 0.554 78 I N 1.829 122.556 120.570 0.261 0.000 2.498 78 I HA 0.586 4.757 4.170 0.001 0.000 0.301 78 I C -0.576 175.693 176.117 0.254 0.000 0.984 78 I CA 0.036 61.433 61.300 0.160 0.000 1.204 78 I CB 1.782 39.822 38.000 0.068 0.000 1.362 78 I HN 0.895 nan 8.210 nan 0.000 0.471 79 S N 5.864 121.691 115.700 0.211 0.000 2.533 79 S HA 0.824 5.295 4.470 0.001 0.000 0.271 79 S C -0.572 174.097 174.600 0.115 0.000 1.143 79 S CA -0.496 57.815 58.200 0.185 0.000 0.891 79 S CB 0.908 64.255 63.200 0.246 0.000 1.105 79 S HN 1.065 nan 8.310 nan 0.000 0.468 80 C N -1.023 118.319 119.300 0.071 0.000 3.175 80 C HA 1.059 5.520 4.460 0.001 0.000 0.375 80 C C 0.001 175.008 174.990 0.029 0.000 2.777 80 C CA 0.291 59.334 59.018 0.042 0.000 1.221 80 C CB 0.310 28.062 27.740 0.020 0.000 3.182 80 C HN 2.622 nan 8.230 nan 0.000 0.440 81 H N -0.859 118.220 119.070 0.016 0.000 2.815 81 H HA 0.567 5.124 4.556 0.001 0.000 0.273 81 H C -1.458 173.874 175.328 0.006 0.000 1.222 81 H CA 0.021 56.075 56.048 0.011 0.000 1.837 81 H CB -0.814 28.956 29.762 0.014 0.000 1.998 81 H HN 0.963 nan 8.280 nan 0.000 0.488 82 K N 1.232 121.634 120.400 0.004 0.000 3.481 82 K HA 0.552 4.872 4.320 0.001 0.000 0.166 82 K C 0.098 176.700 176.600 0.003 0.000 1.032 82 K CA 0.258 56.547 56.287 0.003 0.000 0.776 82 K CB 1.040 33.541 32.500 0.002 0.000 0.797 82 K HN 1.384 nan 8.250 nan 0.000 0.516 83 A N 1.336 124.158 122.820 0.003 0.000 2.425 83 A HA 0.182 4.503 4.320 0.001 0.000 0.249 83 A C 1.006 178.592 177.584 0.002 0.000 1.084 83 A CA -0.036 52.003 52.037 0.002 0.000 0.781 83 A CB 0.368 19.369 19.000 0.002 0.000 1.019 83 A HN 0.144 nan 8.150 nan 0.000 0.490 84 K N 1.613 122.014 120.400 0.002 0.000 2.699 84 K HA -0.030 4.291 4.320 0.001 0.000 0.205 84 K C 0.111 176.713 176.600 0.002 0.000 1.008 84 K CA 0.500 56.788 56.287 0.002 0.000 1.100 84 K CB -0.419 32.083 32.500 0.002 0.000 0.878 84 K HN 0.664 nan 8.250 nan 0.000 0.496 85 N N 0.112 118.813 118.700 0.002 0.000 2.610 85 N HA 0.087 4.828 4.740 0.001 0.000 0.307 85 N C -0.791 174.720 175.510 0.002 0.000 1.813 85 N CA 0.124 53.175 53.050 0.002 0.000 0.901 85 N CB 0.860 39.349 38.487 0.002 0.000 1.354 85 N HN 0.242 nan 8.380 nan 0.000 0.491 86 G N 1.606 110.407 108.800 0.003 0.000 2.602 86 G HA2 -0.083 3.877 3.960 0.001 0.000 0.291 86 G HA3 -0.083 3.877 3.960 0.001 0.000 0.291 86 G C -0.622 174.279 174.900 0.003 0.000 0.988 86 G CA -0.799 44.302 45.100 0.002 0.000 1.295 86 G HN 0.210 nan 8.290 nan 0.000 0.630 87 L N 1.449 122.674 121.223 0.002 0.000 2.342 87 L HA 0.471 4.811 4.340 0.001 0.000 0.285 87 L C 1.362 178.233 176.870 0.001 0.000 1.095 87 L CA -0.559 54.283 54.840 0.002 0.000 0.843 87 L CB 0.742 42.803 42.059 0.003 0.000 1.201 87 L HN 0.286 nan 8.230 nan 0.000 0.445 88 S N 2.168 117.868 115.700 0.001 0.000 2.327 88 S HA 0.344 4.815 4.470 0.001 0.000 0.157 88 S C 0.163 174.759 174.600 -0.006 0.000 1.227 88 S CA 0.258 58.457 58.200 -0.002 0.000 1.907 88 S CB 0.252 63.454 63.200 0.003 0.000 0.563 88 S HN 0.612 nan 8.310 nan 0.000 0.377 89 K N -1.753 118.643 120.400 -0.007 0.000 2.931 89 K HA 0.507 4.827 4.320 0.001 0.000 0.292 89 K C -1.163 175.427 176.600 -0.017 0.000 1.077 89 K CA 0.146 56.423 56.287 -0.016 0.000 0.829 89 K CB 0.570 33.052 32.500 -0.029 0.000 1.488 89 K HN 0.353 nan 8.250 nan 0.000 0.358 90 M N 1.220 120.802 119.600 -0.030 0.000 2.211 90 M HA 0.692 5.172 4.480 0.001 0.000 0.356 90 M C -0.696 175.565 176.300 -0.065 0.000 1.216 90 M CA -0.180 55.101 55.300 -0.032 0.000 1.134 90 M CB 0.449 33.023 32.600 -0.043 0.000 1.564 90 M HN 0.479 nan 8.290 nan 0.000 0.463 91 V N 5.023 124.904 119.914 -0.055 0.000 2.777 91 V HA 0.710 4.831 4.120 0.001 0.000 0.306 91 V C -1.565 174.438 176.094 -0.151 0.000 1.112 91 V CA -0.900 61.313 62.300 -0.145 0.000 0.917 91 V CB 1.827 33.531 31.823 -0.198 0.000 1.018 91 V HN 1.474 nan 8.190 nan 0.000 0.426 92 L N 7.414 128.485 121.223 -0.252 0.000 2.302 92 L HA 0.520 4.860 4.340 0.001 0.000 0.285 92 L C 0.082 176.704 176.870 -0.413 0.000 1.090 92 L CA 0.265 54.953 54.840 -0.253 0.000 0.866 92 L CB -0.096 41.829 42.059 -0.224 0.000 1.244 92 L HN 0.699 nan 8.230 nan 0.000 0.435 93 H N 4.495 123.235 119.070 -0.551 0.000 2.899 93 H HA 0.323 4.880 4.556 0.001 0.000 0.303 93 H C 0.042 175.001 175.328 -0.614 0.000 1.042 93 H CA 0.210 55.846 56.048 -0.687 0.000 1.479 93 H CB 0.869 29.904 29.762 -1.211 0.000 1.493 93 H HN 0.803 nan 8.280 nan 0.000 0.534 94 A N 3.307 125.948 122.820 -0.299 0.000 2.309 94 A HA 0.198 4.519 4.320 0.001 0.000 0.298 94 A C 1.105 178.633 177.584 -0.092 0.000 1.165 94 A CA -0.630 51.303 52.037 -0.174 0.000 0.821 94 A CB 0.453 19.381 19.000 -0.120 0.000 1.102 94 A HN 0.925 nan 8.150 nan 0.000 0.500 95 E N 0.942 121.118 120.200 -0.039 0.000 2.453 95 E HA 0.162 4.513 4.350 0.001 0.000 0.211 95 E C 0.332 176.946 176.600 0.024 0.000 0.897 95 E CA 0.142 56.552 56.400 0.017 0.000 1.063 95 E CB 0.158 29.895 29.700 0.062 0.000 1.080 95 E HN 0.682 nan 8.360 nan 0.000 0.512 96 Q N 0.656 120.466 119.800 0.017 0.000 2.309 96 Q HA 0.623 4.963 4.340 0.001 0.000 0.273 96 Q C -1.743 174.273 176.000 0.027 0.000 1.040 96 Q CA -0.531 55.287 55.803 0.025 0.000 0.834 96 Q CB 2.299 31.054 28.738 0.028 0.000 1.345 96 Q HN 0.255 nan 8.270 nan 0.000 0.414 97 I N 1.028 121.619 120.570 0.035 0.000 2.644 97 I HA 0.704 4.875 4.170 0.001 0.000 0.291 97 I C -1.209 174.928 176.117 0.032 0.000 1.180 97 I CA -0.618 60.707 61.300 0.041 0.000 1.040 97 I CB 2.001 40.038 38.000 0.061 0.000 1.255 97 I HN 0.791 nan 8.210 nan 0.000 0.422 98 E N 5.867 126.084 120.200 0.030 0.000 2.317 98 E HA 0.793 5.144 4.350 0.001 0.000 0.270 98 E C -1.487 175.125 176.600 0.020 0.000 0.885 98 E CA -0.662 55.752 56.400 0.022 0.000 0.760 98 E CB 2.770 32.483 29.700 0.021 0.000 1.227 98 E HN 0.713 nan 8.360 nan 0.000 0.434 99 L N 1.204 122.434 121.223 0.011 0.000 2.395 99 L HA 0.404 4.744 4.340 0.001 0.000 0.269 99 L C 1.256 178.130 176.870 0.008 0.000 1.133 99 L CA -0.200 54.643 54.840 0.005 0.000 0.812 99 L CB 0.850 42.907 42.059 -0.003 0.000 1.125 99 L HN 0.786 nan 8.230 nan 0.000 0.452 100 I N -0.357 120.217 120.570 0.008 0.000 4.018 100 I HA 0.221 4.391 4.170 0.001 0.000 0.337 100 I C 0.811 176.931 176.117 0.005 0.000 1.327 100 I CA 0.607 61.912 61.300 0.009 0.000 1.100 100 I CB -1.034 36.975 38.000 0.015 0.000 1.025 100 I HN 0.758 nan 8.210 nan 0.000 0.396 101 D N 0.493 120.894 120.400 0.001 0.000 2.274 101 D HA 0.581 5.222 4.640 0.001 0.000 0.239 101 D C 0.342 176.642 176.300 -0.001 0.000 1.104 101 D CA 0.317 54.316 54.000 -0.001 0.000 0.840 101 D CB 1.030 41.828 40.800 -0.003 0.000 1.100 101 D HN 0.503 nan 8.370 nan 0.000 0.477 102 S N 0.907 116.607 115.700 -0.000 0.000 2.576 102 S HA 0.194 4.665 4.470 0.001 0.000 0.276 102 S C 1.852 176.450 174.600 -0.003 0.000 1.339 102 S CA 0.128 58.328 58.200 -0.001 0.000 1.039 102 S CB 1.263 64.463 63.200 0.000 0.000 0.902 102 S HN 1.156 nan 8.310 nan 0.000 0.516 103 V N 3.792 123.704 119.914 -0.003 0.000 2.252 103 V HA -0.220 3.901 4.120 0.001 0.000 0.249 103 V C 1.540 177.630 176.094 -0.007 0.000 1.056 103 V CA 2.787 65.084 62.300 -0.005 0.000 1.022 103 V CB -1.325 30.495 31.823 -0.004 0.000 0.641 103 V HN 0.953 nan 8.190 nan 0.000 0.445 104 D N -0.233 120.164 120.400 -0.006 0.000 2.271 104 D HA -0.152 4.488 4.640 0.001 0.000 0.207 104 D C 2.052 178.346 176.300 -0.009 0.000 0.983 104 D CA 1.346 55.341 54.000 -0.008 0.000 0.878 104 D CB -0.324 40.472 40.800 -0.006 0.000 0.920 104 D HN 0.473 nan 8.370 nan 0.000 0.479 105 K N 0.604 120.999 120.400 -0.007 0.000 1.995 105 K HA -0.011 4.310 4.320 0.001 0.000 0.207 105 K C 2.437 179.032 176.600 -0.009 0.000 1.041 105 K CA 1.066 57.349 56.287 -0.007 0.000 0.942 105 K CB -0.743 31.755 32.500 -0.004 0.000 0.731 105 K HN 0.295 nan 8.250 nan 0.000 0.439 106 L N 0.970 122.189 121.223 -0.008 0.000 2.042 106 L HA -0.051 4.290 4.340 0.001 0.000 0.210 106 L C 2.724 179.585 176.870 -0.014 0.000 1.076 106 L CA 2.666 57.501 54.840 -0.009 0.000 0.749 106 L CB -2.069 39.986 42.059 -0.007 0.000 0.893 106 L HN 0.378 nan 8.230 nan 0.000 0.432 107 A N -0.483 122.327 122.820 -0.016 0.000 1.948 107 A HA -0.006 4.315 4.320 0.001 0.000 0.220 107 A C 2.842 180.405 177.584 -0.035 0.000 1.177 107 A CA 2.644 54.667 52.037 -0.024 0.000 0.636 107 A CB -1.036 17.952 19.000 -0.021 0.000 0.815 107 A HN 1.469 nan 8.150 nan 0.000 0.449 108 A N -0.151 122.652 122.820 -0.028 0.000 1.892 108 A HA 0.092 4.412 4.320 0.001 0.000 0.218 108 A C 2.296 179.854 177.584 -0.043 0.000 1.188 108 A CA 2.128 54.146 52.037 -0.033 0.000 0.631 108 A CB -0.968 18.020 19.000 -0.021 0.000 0.822 108 A HN 1.268 nan 8.150 nan 0.000 0.447 109 A N -2.077 120.726 122.820 -0.029 0.000 2.276 109 A HA 0.411 4.732 4.320 0.001 0.000 0.212 109 A C 1.597 179.164 177.584 -0.028 0.000 1.230 109 A CA 0.971 52.997 52.037 -0.019 0.000 0.844 109 A CB -0.290 18.711 19.000 0.001 0.000 0.860 109 A HN 0.523 nan 8.150 nan 0.000 0.486 110 L N -1.119 120.065 121.223 -0.066 0.000 2.653 110 L HA 0.224 4.564 4.340 0.001 0.000 0.230 110 L C 1.919 178.663 176.870 -0.211 0.000 1.055 110 L CA 1.503 56.296 54.840 -0.078 0.000 0.880 110 L CB 0.110 42.147 42.059 -0.036 0.000 1.195 110 L HN 0.533 nan 8.230 nan 0.000 0.492 111 E N -2.681 117.395 120.200 -0.207 0.000 2.431 111 E HA 0.040 4.391 4.350 0.001 0.000 0.200 111 E C 1.837 178.262 176.600 -0.292 0.000 0.995 111 E CA 0.715 56.970 56.400 -0.242 0.000 0.915 111 E CB -0.483 29.144 29.700 -0.122 0.000 0.930 111 E HN 0.547 nan 8.360 nan 0.000 0.496 112 H N 1.958 120.876 119.070 -0.254 0.000 2.326 112 H HA -0.115 4.442 4.556 0.001 0.000 0.301 112 H C 1.989 177.248 175.328 -0.114 0.000 1.081 112 H CA 1.978 57.935 56.048 -0.153 0.000 1.334 112 H CB -1.321 28.398 29.762 -0.073 0.000 1.385 112 H HN 0.593 nan 8.280 nan 0.000 0.504 113 H N -0.929 118.140 119.070 -0.002 0.000 2.390 113 H HA -0.079 4.477 4.556 0.001 0.000 0.298 113 H C 1.892 177.219 175.328 -0.001 0.000 1.106 113 H CA 2.824 58.871 56.048 -0.002 0.000 1.297 113 H CB -1.773 27.988 29.762 -0.002 0.000 1.375 113 H HN 0.958 nan 8.280 nan 0.000 0.509 114 H N -0.586 118.680 119.070 0.327 0.000 3.908 114 H HA -0.109 4.448 4.556 0.001 0.000 0.300 114 H C 2.385 177.774 175.328 0.102 0.000 0.961 114 H CA 2.661 58.852 56.048 0.238 0.000 0.902 114 H CB -1.760 28.066 29.762 0.106 0.000 1.843 114 H HN 0.939 nan 8.280 nan 0.000 1.198 115 H N -0.550 118.550 119.070 0.050 0.000 2.738 115 H HA 0.469 5.026 4.556 0.001 0.000 0.289 115 H C 0.896 176.238 175.328 0.023 0.000 1.106 115 H CA 1.999 58.064 56.048 0.029 0.000 1.225 115 H CB -2.134 27.637 29.762 0.014 0.000 1.292 115 H HN 1.603 nan 8.280 nan 0.000 0.651 116 H N 0.000 119.088 119.070 0.030 0.000 2.539 116 H HA 0.000 4.557 4.556 0.001 0.000 0.296 116 H CA 0.000 nan 56.048 nan 0.000 1.023 116 H CB 0.000 nan 29.762 nan 0.000 1.292 116 H HN 0.000 nan 8.280 nan 0.000 0.496