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 2b3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGQLSEGAI AAIMQKGDTN IKPILQVINI RPITXXXSPP RYRLLMSDGL DATA SEQUENCE NTLSSFMLAT QLNPLVEEEQ LSSNCVCQIH RFIVNTLKDG RRVVILMELE DATA SEQUENCE VLKSAEAVGV KIGNPVPYNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 V N 0.654 120.562 119.914 -0.010 0.000 2.490 2 V HA -0.079 4.040 4.120 -0.001 0.000 0.250 2 V C 2.199 178.287 176.094 -0.010 0.000 1.061 2 V CA 2.221 64.514 62.300 -0.010 0.000 1.064 2 V CB -1.380 30.439 31.823 -0.006 0.000 0.670 2 V HN 0.697 nan 8.190 nan 0.000 0.461 3 G N -0.859 107.937 108.800 -0.008 0.000 2.586 3 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.215 3 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.215 3 G C 1.374 176.268 174.900 -0.010 0.000 1.128 3 G CA 0.320 45.415 45.100 -0.007 0.000 0.774 3 G HN 0.584 nan 8.290 nan 0.000 0.543 4 Q N -0.853 118.939 119.800 -0.013 0.000 2.424 4 Q HA 0.275 4.615 4.340 -0.001 0.000 0.204 4 Q C 0.495 176.480 176.000 -0.024 0.000 0.933 4 Q CA 0.073 55.866 55.803 -0.017 0.000 0.929 4 Q CB 0.373 29.101 28.738 -0.018 0.000 1.037 4 Q HN 0.387 nan 8.270 nan 0.000 0.511 5 L N -0.020 121.189 121.223 -0.024 0.000 2.334 5 L HA 0.318 4.658 4.340 -0.001 0.000 0.272 5 L C 0.162 177.016 176.870 -0.027 0.000 1.020 5 L CA -0.653 54.167 54.840 -0.033 0.000 0.812 5 L CB 1.821 43.858 42.059 -0.036 0.000 1.264 5 L HN -0.198 nan 8.230 nan 0.000 0.439 6 S N 1.072 116.751 115.700 -0.034 0.000 4.183 6 S HA 0.066 4.536 4.470 -0.001 0.000 0.195 6 S C -0.019 174.573 174.600 -0.014 0.000 1.421 6 S CA -0.338 57.847 58.200 -0.024 0.000 0.920 6 S CB -0.858 62.323 63.200 -0.033 0.000 1.525 6 S HN 0.443 nan 8.310 nan 0.000 0.447 7 E N 0.997 121.193 120.200 -0.006 0.000 2.694 7 E HA 0.131 4.481 4.350 -0.001 0.000 0.250 7 E C 1.286 177.894 176.600 0.013 0.000 0.963 7 E CA 0.600 57.004 56.400 0.005 0.000 0.949 7 E CB 0.132 29.836 29.700 0.008 0.000 0.911 7 E HN 0.742 nan 8.360 nan 0.000 0.500 8 G N 2.531 111.345 108.800 0.023 0.000 2.194 8 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.236 8 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.236 8 G C 1.031 175.941 174.900 0.018 0.000 0.987 8 G CA 0.360 45.479 45.100 0.031 0.000 0.635 8 G HN 0.661 nan 8.290 nan 0.000 0.520 9 A N 0.333 123.155 122.820 0.004 0.000 1.902 9 A HA 0.229 4.549 4.320 -0.001 0.000 0.217 9 A C 2.344 179.910 177.584 -0.030 0.000 1.181 9 A CA 1.906 53.938 52.037 -0.008 0.000 0.623 9 A CB -0.362 18.624 19.000 -0.023 0.000 0.818 9 A HN 0.767 nan 8.150 nan 0.000 0.443 10 I N -0.364 120.191 120.570 -0.026 0.000 2.142 10 I HA -0.288 3.882 4.170 -0.001 0.000 0.240 10 I C 3.018 178.998 176.117 -0.229 0.000 1.078 10 I CA 1.094 62.342 61.300 -0.087 0.000 1.343 10 I CB -0.381 37.609 38.000 -0.016 0.000 1.046 10 I HN 0.365 nan 8.210 nan 0.000 0.405 11 A N 0.718 123.470 122.820 -0.114 0.000 1.917 11 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 11 A C 2.512 180.065 177.584 -0.051 0.000 1.182 11 A CA 2.099 54.106 52.037 -0.050 0.000 0.633 11 A CB -0.889 18.225 19.000 0.189 0.000 0.819 11 A HN 0.474 nan 8.150 nan 0.000 0.448 12 A N -0.107 122.698 122.820 -0.023 0.000 1.877 12 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 12 A C 2.125 179.699 177.584 -0.016 0.000 1.186 12 A CA 1.557 53.594 52.037 0.000 0.000 0.620 12 A CB -0.613 18.400 19.000 0.021 0.000 0.822 12 A HN 0.506 nan 8.150 nan 0.000 0.443 13 I N -0.673 119.869 120.570 -0.047 0.000 2.226 13 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 13 I C 2.539 178.599 176.117 -0.095 0.000 1.100 13 I CA 1.092 62.373 61.300 -0.032 0.000 1.374 13 I CB -0.294 37.658 38.000 -0.080 0.000 1.057 13 I HN 0.263 nan 8.210 nan 0.000 0.413 14 M N -0.281 119.190 119.600 -0.214 0.000 2.200 14 M HA -0.169 4.311 4.480 -0.001 0.000 0.265 14 M C 2.226 178.482 176.300 -0.072 0.000 1.066 14 M CA 1.787 56.942 55.300 -0.242 0.000 1.127 14 M CB -1.006 31.219 32.600 -0.626 0.000 1.379 14 M HN 0.260 nan 8.290 nan 0.000 0.420 15 Q N -0.217 119.567 119.800 -0.025 0.000 2.061 15 Q HA -0.038 4.302 4.340 -0.001 0.000 0.195 15 Q C 2.093 178.104 176.000 0.018 0.000 0.967 15 Q CA 1.003 56.824 55.803 0.030 0.000 0.829 15 Q CB 0.217 28.989 28.738 0.057 0.000 0.900 15 Q HN 0.232 nan 8.270 nan 0.000 0.450 16 K N -1.068 119.340 120.400 0.014 0.000 2.262 16 K HA 0.140 4.460 4.320 -0.001 0.000 0.200 16 K C 1.201 177.811 176.600 0.015 0.000 1.049 16 K CA 0.936 57.233 56.287 0.017 0.000 0.979 16 K CB 0.264 32.778 32.500 0.023 0.000 0.773 16 K HN 0.383 nan 8.250 nan 0.000 0.474 17 G N 2.761 111.573 108.800 0.019 0.000 2.166 17 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.260 17 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.260 17 G C -0.327 174.596 174.900 0.039 0.000 0.986 17 G CA 0.570 45.687 45.100 0.029 0.000 0.683 17 G HN 0.263 nan 8.290 nan 0.000 0.527 18 D N -0.137 120.289 120.400 0.042 0.000 2.339 18 D HA 0.481 5.121 4.640 -0.001 0.000 0.245 18 D C 1.587 177.888 176.300 0.002 0.000 1.115 18 D CA 0.827 54.831 54.000 0.007 0.000 0.917 18 D CB 1.144 41.951 40.800 0.011 0.000 1.192 18 D HN 0.347 nan 8.370 nan 0.000 0.428 19 T N -2.519 111.918 114.554 -0.196 0.000 3.132 19 T HA -0.004 4.346 4.350 -0.001 0.000 0.274 19 T C 0.572 175.048 174.700 -0.373 0.000 1.011 19 T CA -0.632 61.078 62.100 -0.649 0.000 0.899 19 T CB -0.257 68.099 68.868 -0.853 0.000 1.089 19 T HN 0.287 nan 8.240 nan 0.000 0.543 20 N N 2.613 121.246 118.700 -0.112 0.000 2.389 20 N HA 0.180 4.920 4.740 -0.001 0.000 0.237 20 N C 0.264 175.796 175.510 0.037 0.000 1.148 20 N CA -0.613 52.414 53.050 -0.039 0.000 0.854 20 N CB -0.403 38.070 38.487 -0.023 0.000 1.115 20 N HN 0.796 nan 8.380 nan 0.000 0.492 21 I N -4.171 116.470 120.570 0.118 0.000 3.002 21 I HA 0.555 4.724 4.170 -0.001 0.000 0.310 21 I C -0.583 175.653 176.117 0.199 0.000 1.087 21 I CA -1.173 60.217 61.300 0.149 0.000 1.017 21 I CB 2.152 40.246 38.000 0.155 0.000 1.226 21 I HN -0.287 nan 8.210 nan 0.000 0.443 22 K N 3.074 123.526 120.400 0.087 0.000 2.954 22 K HA 0.387 4.707 4.320 -0.001 0.000 0.171 22 K C -2.654 173.908 176.600 -0.064 0.000 1.079 22 K CA -1.414 54.874 56.287 0.002 0.000 0.908 22 K CB 0.858 33.311 32.500 -0.078 0.000 1.142 22 K HN 0.448 nan 8.250 nan 0.000 0.613 23 P HA 0.117 nan 4.420 nan 0.000 0.271 23 P C -0.257 176.979 177.300 -0.107 0.000 1.218 23 P CA -0.043 63.015 63.100 -0.070 0.000 0.780 23 P CB 1.070 32.721 31.700 -0.081 0.000 0.901 24 I N 3.031 123.549 120.570 -0.088 0.000 2.331 24 I HA 0.334 4.504 4.170 -0.001 0.000 0.292 24 I C 0.377 176.435 176.117 -0.098 0.000 0.998 24 I CA -0.510 60.735 61.300 -0.091 0.000 1.267 24 I CB 0.590 38.552 38.000 -0.064 0.000 1.386 24 I HN 0.139 nan 8.210 nan 0.000 0.476 25 L N 5.570 126.717 121.223 -0.126 0.000 2.359 25 L HA 0.514 4.854 4.340 -0.001 0.000 0.256 25 L C -0.646 176.139 176.870 -0.143 0.000 1.026 25 L CA -0.781 53.966 54.840 -0.155 0.000 0.828 25 L CB 2.239 44.142 42.059 -0.261 0.000 1.406 25 L HN 0.512 nan 8.230 nan 0.000 0.413 26 Q N 0.741 120.459 119.800 -0.137 0.000 2.293 26 Q HA 0.477 4.817 4.340 -0.001 0.000 0.261 26 Q C -1.307 174.607 176.000 -0.142 0.000 0.960 26 Q CA -0.717 55.017 55.803 -0.115 0.000 0.882 26 Q CB 2.268 30.959 28.738 -0.078 0.000 1.275 26 Q HN 0.453 nan 8.270 nan 0.000 0.445 27 V N 6.101 125.938 119.914 -0.128 0.000 2.521 27 V HA -0.018 4.102 4.120 -0.001 0.000 0.286 27 V C 1.003 177.046 176.094 -0.085 0.000 1.034 27 V CA 0.116 62.342 62.300 -0.125 0.000 1.045 27 V CB 0.635 32.394 31.823 -0.107 0.000 0.974 27 V HN 0.840 nan 8.190 nan 0.000 0.480 28 I N 2.828 123.353 120.570 -0.075 0.000 2.810 28 I HA 0.204 4.374 4.170 -0.001 0.000 0.262 28 I C 0.792 176.893 176.117 -0.027 0.000 1.131 28 I CA 0.956 62.231 61.300 -0.042 0.000 1.453 28 I CB -0.376 37.607 38.000 -0.029 0.000 1.161 28 I HN 0.697 nan 8.210 nan 0.000 0.444 29 N N -0.028 118.659 118.700 -0.022 0.000 2.504 29 N HA 0.510 5.249 4.740 -0.001 0.000 0.268 29 N C -1.548 173.965 175.510 0.005 0.000 1.184 29 N CA -0.379 52.669 53.050 -0.004 0.000 0.875 29 N CB 2.257 40.751 38.487 0.011 0.000 1.630 29 N HN -0.091 nan 8.380 nan 0.000 0.486 30 I N 1.223 121.804 120.570 0.018 0.000 2.533 30 I HA 0.489 4.659 4.170 -0.001 0.000 0.290 30 I C -0.356 175.820 176.117 0.099 0.000 1.056 30 I CA -0.735 60.594 61.300 0.049 0.000 1.057 30 I CB 2.413 40.410 38.000 -0.005 0.000 1.240 30 I HN 0.341 nan 8.210 nan 0.000 0.423 31 R N 7.413 128.004 120.500 0.151 0.000 2.574 31 R HA 0.568 4.908 4.340 -0.001 0.000 0.288 31 R C -2.934 173.474 176.300 0.180 0.000 1.004 31 R CA -1.588 54.598 56.100 0.143 0.000 0.895 31 R CB 2.768 33.116 30.300 0.080 0.000 1.191 31 R HN 0.219 nan 8.270 nan 0.000 0.444 32 P HA 0.240 nan 4.420 nan 0.000 0.279 32 P C -0.703 176.533 177.300 -0.106 0.000 1.239 32 P CA -0.182 62.841 63.100 -0.128 0.000 0.789 32 P CB 1.099 32.706 31.700 -0.155 0.000 0.933 33 I N 2.095 122.568 120.570 -0.162 0.000 2.362 33 I HA 0.236 4.406 4.170 -0.001 0.000 0.289 33 I C 1.410 177.452 176.117 -0.125 0.000 0.994 33 I CA -0.517 60.725 61.300 -0.097 0.000 1.158 33 I CB 1.662 39.627 38.000 -0.059 0.000 1.315 33 I HN 0.333 nan 8.210 nan 0.000 0.451 39 P HA 0.343 nan 4.420 nan 0.000 0.266 39 P C -2.483 174.773 177.300 -0.073 0.000 1.193 39 P CA -0.536 62.550 63.100 -0.023 0.000 0.770 39 P CB -0.478 31.224 31.700 0.005 0.000 0.836 40 P HA 0.095 nan 4.420 nan 0.000 0.269 40 P C -0.358 176.734 177.300 -0.347 0.000 1.215 40 P CA 0.080 63.013 63.100 -0.279 0.000 0.780 40 P CB 0.744 32.185 31.700 -0.431 0.000 0.898 41 R N 2.003 122.308 120.500 -0.326 0.000 2.338 41 R HA 0.351 4.691 4.340 -0.001 0.000 0.317 41 R C -0.597 175.519 176.300 -0.306 0.000 0.968 41 R CA -0.682 55.289 56.100 -0.215 0.000 0.849 41 R CB 0.458 30.704 30.300 -0.090 0.000 1.128 41 R HN 0.489 nan 8.270 nan 0.000 0.448 42 Y N 1.884 122.199 120.300 0.026 0.000 2.320 42 Y HA 0.346 4.897 4.550 0.002 0.000 0.334 42 Y C 1.033 176.956 175.900 0.038 0.000 1.055 42 Y CA -0.325 57.791 58.100 0.027 0.000 1.143 42 Y CB 1.078 39.551 38.460 0.023 0.000 1.193 42 Y HN 0.277 nan 8.280 nan 0.000 0.477 43 R N 3.009 123.619 120.500 0.182 0.000 2.474 43 R HA 0.749 5.088 4.340 -0.001 0.000 0.295 43 R C -1.948 174.437 176.300 0.143 0.000 0.980 43 R CA -0.603 55.581 56.100 0.140 0.000 0.934 43 R CB 0.647 31.002 30.300 0.092 0.000 1.101 43 R HN 0.675 nan 8.270 nan 0.000 0.469 44 L N 4.043 125.353 121.223 0.146 0.000 2.401 44 L HA 0.440 4.780 4.340 -0.001 0.000 0.266 44 L C -1.178 175.761 176.870 0.115 0.000 0.991 44 L CA -0.756 54.141 54.840 0.094 0.000 0.818 44 L CB 1.797 43.871 42.059 0.024 0.000 1.321 44 L HN 0.524 nan 8.230 nan 0.000 0.413 45 L N 3.950 125.204 121.223 0.052 0.000 2.262 45 L HA 0.659 4.999 4.340 -0.001 0.000 0.288 45 L C -0.782 176.064 176.870 -0.040 0.000 1.035 45 L CA 0.075 54.948 54.840 0.055 0.000 0.820 45 L CB 0.452 42.537 42.059 0.043 0.000 1.204 45 L HN 0.458 nan 8.230 nan 0.000 0.424 46 M N 2.901 122.441 119.600 -0.100 0.000 2.644 46 M HA 0.488 4.967 4.480 -0.001 0.000 0.316 46 M C -0.195 176.017 176.300 -0.146 0.000 1.200 46 M CA -0.434 54.696 55.300 -0.285 0.000 0.944 46 M CB 1.687 33.772 32.600 -0.858 0.000 1.691 46 M HN 0.592 nan 8.290 nan 0.000 0.471 47 S N 0.417 116.029 115.700 -0.146 0.000 2.513 47 S HA 0.478 4.948 4.470 -0.001 0.000 0.299 47 S C -0.421 174.131 174.600 -0.081 0.000 1.087 47 S CA -0.630 57.527 58.200 -0.071 0.000 1.012 47 S CB 0.958 64.128 63.200 -0.050 0.000 1.044 47 S HN 0.701 nan 8.310 nan 0.000 0.485 48 D N 2.130 122.508 120.400 -0.037 0.000 2.424 48 D HA 0.303 4.942 4.640 -0.001 0.000 0.220 48 D C 1.288 177.576 176.300 -0.020 0.000 1.150 48 D CA 0.438 54.416 54.000 -0.038 0.000 0.831 48 D CB -0.130 40.658 40.800 -0.021 0.000 0.981 48 D HN 0.942 nan 8.370 nan 0.000 0.500 49 G N 0.318 109.109 108.800 -0.015 0.000 2.336 49 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.233 49 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.233 49 G C 0.646 175.550 174.900 0.006 0.000 1.053 49 G CA 0.406 45.502 45.100 -0.008 0.000 0.625 49 G HN 0.405 nan 8.290 nan 0.000 0.511 50 L N 1.046 122.279 121.223 0.017 0.000 2.185 50 L HA 0.535 4.875 4.340 -0.001 0.000 0.198 50 L C 0.849 177.747 176.870 0.047 0.000 1.079 50 L CA 1.665 56.523 54.840 0.031 0.000 0.780 50 L CB -0.159 41.923 42.059 0.038 0.000 0.955 50 L HN 0.429 nan 8.230 nan 0.000 0.462 51 N N -1.377 117.363 118.700 0.067 0.000 2.362 51 N HA 0.517 5.257 4.740 -0.001 0.000 0.299 51 N C -1.004 174.556 175.510 0.083 0.000 1.170 51 N CA -0.278 52.832 53.050 0.100 0.000 0.825 51 N CB 1.552 40.149 38.487 0.184 0.000 1.299 51 N HN 0.201 nan 8.380 nan 0.000 0.502 52 T N -1.180 113.430 114.554 0.093 0.000 2.945 52 T HA 0.740 5.090 4.350 -0.001 0.000 0.286 52 T C -0.832 173.957 174.700 0.148 0.000 1.025 52 T CA -0.698 61.456 62.100 0.092 0.000 1.039 52 T CB 1.207 70.113 68.868 0.063 0.000 1.068 52 T HN 0.290 nan 8.240 nan 0.000 0.497 53 L N 1.362 122.694 121.223 0.182 0.000 2.513 53 L HA 0.586 4.925 4.340 -0.001 0.000 0.261 53 L C 0.576 177.595 176.870 0.247 0.000 0.945 53 L CA -0.062 54.901 54.840 0.206 0.000 0.848 53 L CB 2.347 44.526 42.059 0.200 0.000 1.334 53 L HN 0.917 nan 8.230 nan 0.000 0.407 54 S N -0.290 115.503 115.700 0.155 0.000 2.557 54 S HA 0.076 4.546 4.470 -0.001 0.000 0.223 54 S C 0.706 175.377 174.600 0.117 0.000 0.969 54 S CA 0.344 58.630 58.200 0.144 0.000 0.927 54 S CB -0.206 63.047 63.200 0.089 0.000 0.806 54 S HN 0.715 nan 8.310 nan 0.000 0.489 55 S N 0.469 116.195 115.700 0.043 0.000 2.622 55 S HA 0.430 4.900 4.470 -0.001 0.000 0.236 55 S C -0.242 174.276 174.600 -0.137 0.000 0.956 55 S CA -0.794 57.373 58.200 -0.055 0.000 0.971 55 S CB -0.909 62.217 63.200 -0.123 0.000 0.782 55 S HN 0.371 nan 8.310 nan 0.000 0.468 56 F N 2.294 122.235 119.950 -0.015 0.000 2.399 56 F HA 0.573 5.102 4.527 0.003 0.000 0.342 56 F C 0.770 176.578 175.800 0.013 0.000 1.106 56 F CA -0.491 57.499 58.000 -0.017 0.000 1.196 56 F CB 0.783 39.760 39.000 -0.038 0.000 1.163 56 F HN 0.094 nan 8.300 nan 0.000 0.547 57 M N 3.772 123.488 119.600 0.194 0.000 2.572 57 M HA 0.378 4.858 4.480 -0.001 0.000 0.299 57 M C -1.328 175.068 176.300 0.159 0.000 1.205 57 M CA -0.957 54.432 55.300 0.148 0.000 0.876 57 M CB 2.225 34.879 32.600 0.089 0.000 1.728 57 M HN 0.362 nan 8.290 nan 0.000 0.458 58 L N 1.817 123.136 121.223 0.160 0.000 2.289 58 L HA 0.698 5.037 4.340 -0.001 0.000 0.285 58 L C 0.159 177.107 176.870 0.131 0.000 1.049 58 L CA -0.105 54.827 54.840 0.152 0.000 0.804 58 L CB 1.375 43.545 42.059 0.184 0.000 1.195 58 L HN 0.892 nan 8.230 nan 0.000 0.428 59 A N 2.353 125.240 122.820 0.111 0.000 2.483 59 A HA 0.307 4.627 4.320 -0.001 0.000 0.238 59 A C 1.291 178.931 177.584 0.094 0.000 1.070 59 A CA 0.454 52.544 52.037 0.089 0.000 0.770 59 A CB -0.068 18.980 19.000 0.080 0.000 1.008 59 A HN 0.943 nan 8.150 nan 0.000 0.497 60 T N -0.647 113.954 114.554 0.077 0.000 2.995 60 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 60 T C 1.519 176.267 174.700 0.080 0.000 1.091 60 T CA 1.169 63.321 62.100 0.085 0.000 1.128 60 T CB -0.238 68.664 68.868 0.056 0.000 0.891 60 T HN 0.795 nan 8.240 nan 0.000 0.492 61 Q N 1.521 121.358 119.800 0.062 0.000 2.291 61 Q HA -0.026 4.314 4.340 -0.001 0.000 0.206 61 Q C 2.018 178.049 176.000 0.052 0.000 0.976 61 Q CA 1.077 56.910 55.803 0.051 0.000 0.875 61 Q CB -0.779 27.983 28.738 0.040 0.000 0.927 61 Q HN 0.543 nan 8.270 nan 0.000 0.450 62 L N 0.589 121.851 121.223 0.065 0.000 2.558 62 L HA 0.033 4.373 4.340 -0.001 0.000 0.225 62 L C 1.402 178.298 176.870 0.043 0.000 1.128 62 L CA -0.021 54.849 54.840 0.050 0.000 0.868 62 L CB -0.370 41.720 42.059 0.052 0.000 1.006 62 L HN 0.097 nan 8.230 nan 0.000 0.454 63 N N 0.950 119.709 118.700 0.098 0.000 2.091 63 N HA -0.170 4.570 4.740 -0.001 0.000 0.193 63 N C -0.867 174.667 175.510 0.039 0.000 1.021 63 N CA 1.502 54.633 53.050 0.135 0.000 0.862 63 N CB -1.451 37.190 38.487 0.256 0.000 1.018 63 N HN 0.236 nan 8.380 nan 0.000 0.429 64 P HA -0.072 nan 4.420 nan 0.000 0.219 64 P C 1.415 178.702 177.300 -0.023 0.000 1.146 64 P CA 0.801 63.907 63.100 0.010 0.000 0.808 64 P CB -0.021 31.687 31.700 0.015 0.000 0.779 65 L N -1.562 119.640 121.223 -0.034 0.000 2.131 65 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 65 L C 2.263 179.072 176.870 -0.101 0.000 1.092 65 L CA 1.231 56.038 54.840 -0.055 0.000 0.759 65 L CB -0.925 41.105 42.059 -0.047 0.000 0.903 65 L HN -0.094 nan 8.230 nan 0.000 0.435 66 V N -0.419 119.391 119.914 -0.172 0.000 2.407 66 V HA -0.184 3.936 4.120 -0.001 0.000 0.245 66 V C 2.255 178.237 176.094 -0.187 0.000 1.041 66 V CA 1.443 63.570 62.300 -0.288 0.000 1.040 66 V CB -0.264 31.134 31.823 -0.707 0.000 0.671 66 V HN 0.383 nan 8.190 nan 0.000 0.455 67 E N 0.133 120.264 120.200 -0.115 0.000 2.150 67 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 67 E C 1.863 178.447 176.600 -0.027 0.000 0.985 67 E CA 1.134 57.514 56.400 -0.033 0.000 0.814 67 E CB -0.031 29.684 29.700 0.026 0.000 0.752 67 E HN 0.657 nan 8.360 nan 0.000 0.466 68 E N 0.357 120.537 120.200 -0.033 0.000 2.476 68 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 68 E C -0.284 176.296 176.600 -0.033 0.000 1.064 68 E CA 0.036 56.421 56.400 -0.025 0.000 0.866 68 E CB 0.384 30.073 29.700 -0.019 0.000 0.952 68 E HN 0.087 nan 8.360 nan 0.000 0.492 69 E N -0.755 119.415 120.200 -0.050 0.000 3.286 69 E HA -0.311 4.039 4.350 -0.001 0.000 0.292 69 E C 0.774 177.345 176.600 -0.049 0.000 0.928 69 E CA 0.835 57.204 56.400 -0.052 0.000 0.982 69 E CB -1.673 28.006 29.700 -0.035 0.000 1.500 69 E HN 0.504 nan 8.360 nan 0.000 0.441 70 Q N -0.352 119.417 119.800 -0.051 0.000 2.083 70 Q HA 0.057 4.397 4.340 -0.001 0.000 0.198 70 Q C 1.064 177.032 176.000 -0.054 0.000 0.969 70 Q CA 0.835 56.612 55.803 -0.044 0.000 0.838 70 Q CB 0.194 28.911 28.738 -0.035 0.000 0.900 70 Q HN 0.207 nan 8.270 nan 0.000 0.436 71 L N 1.380 122.558 121.223 -0.075 0.000 2.255 71 L HA 0.300 4.640 4.340 -0.001 0.000 0.289 71 L C -0.753 176.054 176.870 -0.104 0.000 1.046 71 L CA 0.073 54.860 54.840 -0.089 0.000 0.816 71 L CB 0.945 42.942 42.059 -0.103 0.000 1.197 71 L HN 0.067 nan 8.230 nan 0.000 0.427 72 S N 1.586 117.236 115.700 -0.083 0.000 2.625 72 S HA 0.581 5.050 4.470 -0.001 0.000 0.271 72 S C -0.545 174.018 174.600 -0.062 0.000 1.161 72 S CA -0.891 57.264 58.200 -0.075 0.000 0.820 72 S CB 0.927 64.091 63.200 -0.060 0.000 1.137 72 S HN 0.455 nan 8.310 nan 0.000 0.470 73 S N 2.513 118.183 115.700 -0.051 0.000 2.563 73 S HA 0.237 4.707 4.470 -0.001 0.000 0.294 73 S C 0.513 175.089 174.600 -0.040 0.000 1.279 73 S CA 0.275 58.449 58.200 -0.043 0.000 1.069 73 S CB -0.567 62.615 63.200 -0.029 0.000 0.828 73 S HN 0.813 nan 8.310 nan 0.000 0.497 74 N N -1.596 117.078 118.700 -0.044 0.000 2.967 74 N HA -0.172 4.568 4.740 -0.001 0.000 0.212 74 N C 0.341 175.824 175.510 -0.045 0.000 0.884 74 N CA 1.191 54.217 53.050 -0.041 0.000 1.030 74 N CB -2.330 36.139 38.487 -0.030 0.000 1.018 74 N HN 0.847 nan 8.380 nan 0.000 0.596 75 C N 0.231 119.500 119.300 -0.051 0.000 2.656 75 C HA 0.651 5.111 4.460 -0.001 0.000 0.391 75 C C 1.101 176.055 174.990 -0.060 0.000 1.300 75 C CA -0.781 58.206 59.018 -0.051 0.000 2.302 75 C CB 0.685 28.394 27.740 -0.051 0.000 2.655 75 C HN 0.137 nan 8.230 nan 0.000 0.656 76 V N 3.075 122.957 119.914 -0.053 0.000 2.459 76 V HA 0.635 4.755 4.120 -0.001 0.000 0.295 76 V C 0.505 176.566 176.094 -0.054 0.000 1.029 76 V CA -0.107 62.158 62.300 -0.058 0.000 0.874 76 V CB 0.902 32.698 31.823 -0.045 0.000 0.985 76 V HN 1.345 nan 8.190 nan 0.000 0.438 77 C N 3.082 122.339 119.300 -0.070 0.000 2.994 77 C HA 0.826 5.286 4.460 -0.001 0.000 0.304 77 C C -0.658 174.288 174.990 -0.073 0.000 1.273 77 C CA -0.976 58.008 59.018 -0.057 0.000 1.537 77 C CB 1.389 29.093 27.740 -0.061 0.000 2.001 77 C HN 0.892 nan 8.230 nan 0.000 0.471 78 Q N 1.345 121.111 119.800 -0.056 0.000 2.293 78 Q HA 0.611 4.950 4.340 -0.001 0.000 0.261 78 Q C -0.906 174.997 176.000 -0.161 0.000 0.960 78 Q CA -0.597 55.127 55.803 -0.133 0.000 0.882 78 Q CB 1.027 29.663 28.738 -0.170 0.000 1.275 78 Q HN 0.728 nan 8.270 nan 0.000 0.445 79 I N 4.734 125.198 120.570 -0.177 0.000 2.352 79 I HA 0.072 4.241 4.170 -0.001 0.000 0.290 79 I C 0.886 176.926 176.117 -0.129 0.000 1.036 79 I CA 0.139 61.392 61.300 -0.079 0.000 1.336 79 I CB 0.598 38.567 38.000 -0.051 0.000 1.407 79 I HN 0.811 nan 8.210 nan 0.000 0.497 80 H N 5.353 124.488 119.070 0.109 0.000 2.553 80 H HA 0.267 4.823 4.556 -0.001 0.000 0.276 80 H C 0.547 175.949 175.328 0.123 0.000 0.979 80 H CA 0.281 56.390 56.048 0.102 0.000 1.268 80 H CB 1.136 30.933 29.762 0.058 0.000 1.450 80 H HN 0.473 nan 8.280 nan 0.000 0.527 81 R N 0.212 120.867 120.500 0.259 0.000 2.535 81 R HA 0.314 4.654 4.340 -0.001 0.000 0.274 81 R C -1.867 174.603 176.300 0.283 0.000 1.090 81 R CA -0.522 55.688 56.100 0.184 0.000 0.930 81 R CB 1.502 31.868 30.300 0.109 0.000 1.223 81 R HN 0.031 nan 8.270 nan 0.000 0.441 82 F N 3.199 123.176 119.950 0.046 0.000 2.662 82 F HA 0.690 5.215 4.527 -0.004 0.000 0.312 82 F C -1.227 174.587 175.800 0.023 0.000 1.113 82 F CA -1.302 56.725 58.000 0.045 0.000 0.951 82 F CB 1.251 40.289 39.000 0.063 0.000 1.344 82 F HN 0.398 nan 8.300 nan 0.000 0.462 83 I N 0.173 120.834 120.570 0.152 0.000 2.892 83 I HA 0.880 5.050 4.170 -0.001 0.000 0.306 83 I C -1.681 174.519 176.117 0.139 0.000 1.078 83 I CA -1.401 59.916 61.300 0.028 0.000 1.032 83 I CB 2.191 40.192 38.000 0.001 0.000 1.229 83 I HN 0.534 nan 8.210 nan 0.000 0.435 84 V N 3.564 123.517 119.914 0.065 0.000 2.513 84 V HA 0.468 4.588 4.120 -0.001 0.000 0.299 84 V C -0.428 175.673 176.094 0.012 0.000 1.035 84 V CA -0.529 61.806 62.300 0.058 0.000 0.889 84 V CB 1.565 33.424 31.823 0.060 0.000 0.988 84 V HN 0.841 nan 8.190 nan 0.000 0.440 85 N N 1.927 120.626 118.700 -0.002 0.000 2.346 85 N HA 0.375 5.115 4.740 -0.001 0.000 0.289 85 N C -1.066 174.434 175.510 -0.017 0.000 1.027 85 N CA -0.303 52.742 53.050 -0.008 0.000 0.864 85 N CB 2.321 40.806 38.487 -0.004 0.000 1.370 85 N HN 0.628 nan 8.380 nan 0.000 0.481 86 T N 4.011 118.557 114.554 -0.013 0.000 2.749 86 T HA 0.379 4.729 4.350 -0.001 0.000 0.287 86 T C 0.833 175.527 174.700 -0.009 0.000 0.970 86 T CA -0.478 61.613 62.100 -0.014 0.000 0.980 86 T CB 0.858 69.720 68.868 -0.010 0.000 0.924 86 T HN 0.296 nan 8.240 nan 0.000 0.456 87 L N 2.725 123.943 121.223 -0.009 0.000 2.476 87 L HA 0.298 4.637 4.340 -0.001 0.000 0.255 87 L C 1.963 178.832 176.870 -0.002 0.000 1.218 87 L CA -0.633 54.204 54.840 -0.005 0.000 0.819 87 L CB 0.346 42.402 42.059 -0.005 0.000 1.119 87 L HN 0.671 nan 8.230 nan 0.000 0.485 88 K N 0.591 120.991 120.400 -0.001 0.000 2.160 88 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 88 K C 1.113 177.714 176.600 0.002 0.000 1.047 88 K CA 1.816 58.104 56.287 0.001 0.000 0.930 88 K CB -0.208 32.292 32.500 0.001 0.000 0.720 88 K HN 0.711 nan 8.250 nan 0.000 0.450 89 D N -1.366 119.036 120.400 0.003 0.000 2.340 89 D HA 0.029 4.669 4.640 -0.001 0.000 0.220 89 D C 1.139 177.444 176.300 0.009 0.000 1.039 89 D CA 0.806 54.809 54.000 0.006 0.000 0.866 89 D CB 0.506 41.310 40.800 0.006 0.000 0.913 89 D HN 0.275 nan 8.370 nan 0.000 0.523 90 G N 0.601 109.405 108.800 0.008 0.000 2.259 90 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.217 90 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.217 90 G C 0.371 175.278 174.900 0.013 0.000 1.001 90 G CA -0.048 45.059 45.100 0.012 0.000 0.627 90 G HN 0.652 nan 8.290 nan 0.000 0.501 91 R N 1.340 121.846 120.500 0.009 0.000 2.537 91 R HA 0.467 4.807 4.340 -0.001 0.000 0.280 91 R C 0.038 176.324 176.300 -0.022 0.000 1.058 91 R CA -0.170 55.931 56.100 0.001 0.000 1.057 91 R CB 0.262 30.562 30.300 0.000 0.000 0.973 91 R HN 0.296 nan 8.270 nan 0.000 0.438 92 R N 3.357 123.828 120.500 -0.048 0.000 2.294 92 R HA 0.276 4.615 4.340 -0.001 0.000 0.319 92 R C -0.846 175.378 176.300 -0.126 0.000 0.984 92 R CA -0.741 55.312 56.100 -0.078 0.000 0.861 92 R CB 1.905 32.148 30.300 -0.094 0.000 1.104 92 R HN 0.373 nan 8.270 nan 0.000 0.451 93 V N 4.225 124.079 119.914 -0.101 0.000 2.439 93 V HA 0.264 4.384 4.120 -0.001 0.000 0.282 93 V C 0.069 176.080 176.094 -0.139 0.000 1.039 93 V CA -0.692 61.534 62.300 -0.123 0.000 0.913 93 V CB 1.853 33.642 31.823 -0.057 0.000 0.983 93 V HN 0.431 nan 8.190 nan 0.000 0.460 94 V N 6.427 126.189 119.914 -0.254 0.000 2.357 94 V HA 0.477 4.597 4.120 -0.001 0.000 0.284 94 V C -0.144 175.941 176.094 -0.015 0.000 1.018 94 V CA -0.358 61.820 62.300 -0.202 0.000 0.841 94 V CB 1.411 32.840 31.823 -0.657 0.000 0.991 94 V HN 0.655 nan 8.190 nan 0.000 0.437 95 I N 5.873 126.506 120.570 0.105 0.000 2.321 95 I HA 0.376 4.546 4.170 -0.001 0.000 0.291 95 I C -0.335 175.902 176.117 0.201 0.000 0.998 95 I CA -0.378 61.002 61.300 0.133 0.000 1.227 95 I CB 1.421 39.477 38.000 0.094 0.000 1.368 95 I HN 0.378 nan 8.210 nan 0.000 0.466 96 L N 7.083 128.423 121.223 0.195 0.000 2.265 96 L HA 0.277 4.617 4.340 -0.001 0.000 0.288 96 L C 0.919 177.883 176.870 0.157 0.000 1.058 96 L CA -0.365 54.595 54.840 0.199 0.000 0.809 96 L CB 1.131 43.283 42.059 0.155 0.000 1.179 96 L HN 0.674 nan 8.230 nan 0.000 0.429 97 M N 0.924 120.624 119.600 0.166 0.000 2.657 97 M HA 0.256 4.736 4.480 -0.001 0.000 0.262 97 M C 0.259 176.623 176.300 0.106 0.000 1.213 97 M CA 0.835 56.206 55.300 0.119 0.000 1.182 97 M CB -0.175 32.485 32.600 0.100 0.000 1.303 97 M HN 0.485 nan 8.290 nan 0.000 0.501 98 E N 1.246 121.526 120.200 0.134 0.000 2.292 98 E HA 0.649 4.999 4.350 -0.001 0.000 0.272 98 E C -1.456 175.246 176.600 0.170 0.000 0.881 98 E CA -0.625 55.854 56.400 0.131 0.000 0.754 98 E CB 2.860 32.644 29.700 0.140 0.000 1.201 98 E HN 0.134 nan 8.360 nan 0.000 0.425 99 L N -0.664 120.647 121.223 0.147 0.000 2.622 99 L HA 0.623 4.963 4.340 -0.001 0.000 0.258 99 L C -1.256 175.707 176.870 0.156 0.000 0.996 99 L CA -0.745 54.198 54.840 0.172 0.000 0.858 99 L CB 1.927 44.031 42.059 0.074 0.000 1.449 99 L HN 0.478 nan 8.230 nan 0.000 0.411 100 E N 1.003 121.317 120.200 0.189 0.000 2.199 100 E HA 0.615 4.965 4.350 -0.001 0.000 0.265 100 E C -1.458 175.175 176.600 0.055 0.000 0.882 100 E CA -0.955 55.516 56.400 0.119 0.000 0.759 100 E CB 2.240 32.055 29.700 0.192 0.000 1.148 100 E HN 0.658 nan 8.360 nan 0.000 0.412 101 V N 6.680 126.606 119.914 0.020 0.000 2.470 101 V HA 0.032 4.152 4.120 -0.001 0.000 0.276 101 V C 1.338 177.434 176.094 0.004 0.000 1.040 101 V CA 0.196 62.494 62.300 -0.002 0.000 1.008 101 V CB 0.803 32.615 31.823 -0.018 0.000 0.990 101 V HN 0.820 nan 8.190 nan 0.000 0.477 102 L N 3.132 124.354 121.223 -0.002 0.000 2.168 102 L HA 0.243 4.583 4.340 -0.001 0.000 0.203 102 L C 1.055 177.920 176.870 -0.007 0.000 1.078 102 L CA 0.883 55.723 54.840 0.000 0.000 0.780 102 L CB 0.021 42.078 42.059 -0.003 0.000 0.939 102 L HN 0.537 nan 8.230 nan 0.000 0.451 103 K N -0.003 120.387 120.400 -0.016 0.000 2.513 103 K HA 0.253 4.573 4.320 -0.001 0.000 0.251 103 K C -0.344 176.243 176.600 -0.023 0.000 0.939 103 K CA -0.357 55.920 56.287 -0.017 0.000 0.793 103 K CB 1.854 34.343 32.500 -0.019 0.000 1.241 103 K HN 0.015 nan 8.250 nan 0.000 0.431 104 S N 2.152 117.839 115.700 -0.021 0.000 2.600 104 S HA 0.288 4.757 4.470 -0.001 0.000 0.265 104 S C 1.331 175.916 174.600 -0.026 0.000 1.325 104 S CA 0.013 58.198 58.200 -0.024 0.000 1.002 104 S CB 1.468 64.655 63.200 -0.020 0.000 0.921 104 S HN 0.714 nan 8.310 nan 0.000 0.554 105 A N 1.266 124.069 122.820 -0.029 0.000 1.908 105 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 105 A C 2.175 179.746 177.584 -0.022 0.000 1.181 105 A CA 1.743 53.763 52.037 -0.028 0.000 0.627 105 A CB -1.270 17.712 19.000 -0.030 0.000 0.818 105 A HN 1.020 nan 8.150 nan 0.000 0.445 106 E N -0.102 120.087 120.200 -0.020 0.000 2.150 106 E HA 0.017 4.366 4.350 -0.001 0.000 0.193 106 E C 2.004 178.596 176.600 -0.014 0.000 0.985 106 E CA 0.925 57.315 56.400 -0.016 0.000 0.814 106 E CB -0.442 29.250 29.700 -0.014 0.000 0.752 106 E HN 0.499 nan 8.360 nan 0.000 0.466 107 A N 1.568 124.379 122.820 -0.015 0.000 1.933 107 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 107 A C 2.470 180.045 177.584 -0.014 0.000 1.175 107 A CA 1.429 53.458 52.037 -0.014 0.000 0.628 107 A CB -0.544 18.448 19.000 -0.013 0.000 0.814 107 A HN 0.184 nan 8.150 nan 0.000 0.444 108 V N -1.292 118.612 119.914 -0.017 0.000 2.379 108 V HA 0.213 4.332 4.120 -0.001 0.000 0.243 108 V C 2.330 178.414 176.094 -0.017 0.000 1.035 108 V CA 1.530 63.819 62.300 -0.018 0.000 1.035 108 V CB -1.322 30.486 31.823 -0.024 0.000 0.673 108 V HN 1.046 nan 8.190 nan 0.000 0.457 109 G N -0.274 108.515 108.800 -0.017 0.000 2.245 109 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.264 109 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.264 109 G C 0.159 175.050 174.900 -0.014 0.000 0.985 109 G CA 0.576 45.667 45.100 -0.014 0.000 0.625 109 G HN 0.887 nan 8.290 nan 0.000 0.536 110 V N -0.478 119.426 119.914 -0.015 0.000 3.242 110 V HA 0.643 4.763 4.120 -0.001 0.000 0.298 110 V C -0.124 175.960 176.094 -0.017 0.000 1.352 110 V CA -0.352 61.940 62.300 -0.014 0.000 1.052 110 V CB 1.841 33.658 31.823 -0.011 0.000 1.101 110 V HN 0.534 nan 8.190 nan 0.000 0.446 111 K N 3.171 123.562 120.400 -0.016 0.000 2.447 111 K HA 0.273 4.593 4.320 -0.001 0.000 0.281 111 K C -0.466 176.124 176.600 -0.016 0.000 1.031 111 K CA -0.015 56.261 56.287 -0.017 0.000 1.019 111 K CB 0.227 32.719 32.500 -0.013 0.000 0.918 111 K HN 0.565 nan 8.250 nan 0.000 0.476 112 I N 5.227 125.786 120.570 -0.019 0.000 2.396 112 I HA 0.110 4.280 4.170 -0.001 0.000 0.289 112 I C 1.086 177.195 176.117 -0.013 0.000 1.056 112 I CA 0.739 62.029 61.300 -0.017 0.000 1.365 112 I CB 0.432 38.419 38.000 -0.021 0.000 1.407 112 I HN 1.073 nan 8.210 nan 0.000 0.509 113 G N 6.409 115.204 108.800 -0.009 0.000 2.601 113 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 113 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 113 G C 0.008 174.906 174.900 -0.004 0.000 1.294 113 G CA -0.377 44.720 45.100 -0.006 0.000 0.912 113 G HN 0.687 nan 8.290 nan 0.000 0.574 114 N N 1.946 120.646 118.700 -0.000 0.000 2.672 114 N HA 0.295 5.034 4.740 -0.001 0.000 0.295 114 N C -2.664 172.849 175.510 0.006 0.000 1.924 114 N CA -0.524 52.527 53.050 0.002 0.000 0.851 114 N CB 1.724 40.212 38.487 0.002 0.000 1.281 114 N HN 0.512 nan 8.380 nan 0.000 0.494 115 P HA 0.058 nan 4.420 nan 0.000 0.269 115 P C 0.128 177.441 177.300 0.021 0.000 1.209 115 P CA -0.114 62.996 63.100 0.016 0.000 0.776 115 P CB 1.196 32.905 31.700 0.015 0.000 0.876 116 V N -0.491 119.440 119.914 0.029 0.000 2.769 116 V HA 0.587 4.707 4.120 -0.001 0.000 0.312 116 V C -2.729 173.394 176.094 0.048 0.000 1.058 116 V CA -3.202 59.115 62.300 0.028 0.000 0.952 116 V CB 1.097 32.928 31.823 0.014 0.000 1.019 116 V HN 0.292 nan 8.190 nan 0.000 0.445 117 P HA 0.098 nan 4.420 nan 0.000 0.265 117 P C -0.942 176.408 177.300 0.083 0.000 1.193 117 P CA 0.265 63.407 63.100 0.070 0.000 0.765 117 P CB -0.038 31.690 31.700 0.047 0.000 0.823 118 Y N 3.268 123.580 120.300 0.021 0.000 2.610 118 Y HA 0.018 4.566 4.550 -0.003 0.000 0.332 118 Y C 0.772 176.678 175.900 0.009 0.000 1.201 118 Y CA 0.046 58.156 58.100 0.016 0.000 1.465 118 Y CB 0.076 38.547 38.460 0.018 0.000 1.283 118 Y HN 0.282 nan 8.280 nan 0.000 0.563 119 N N 5.801 124.060 118.700 -0.735 0.000 2.439 119 N HA 0.075 4.814 4.740 -0.001 0.000 0.243 119 N C -0.733 174.498 175.510 -0.465 0.000 1.088 119 N CA 0.058 52.831 53.050 -0.461 0.000 0.940 119 N CB 0.017 38.298 38.487 -0.342 0.000 1.180 119 N HN 0.785 nan 8.380 nan 0.000 0.505 120 E N 0.000 120.125 120.200 -0.125 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 120 E CA 0.000 56.417 56.400 0.029 0.000 0.976 120 E CB 0.000 29.763 29.700 0.105 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440