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 2i2l_1_C DATA FIRST_RESID 2 DATA SEQUENCE NTAYRVWDGE QXHYWDDEGL SLIIKSNGDW TLKRLYTDVL VPVVDSTNRN DATA SEQUENCE AALXWGAKVR GKFIYDRSIV KITSDDKESS DVCEVKFSDG VFQVDVSKXX DATA SEQUENCE XDYDVTAVGW VEYATIEVIG DVYQNPELLE 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.404 175.510 -0.177 0.000 1.280 2 N CA 0.000 52.966 53.050 -0.141 0.000 0.885 2 N CB 0.000 38.398 38.487 -0.149 0.000 1.341 3 T N -1.528 112.876 114.554 -0.250 0.000 3.186 3 T HA 0.445 4.794 4.350 -0.001 0.000 0.292 3 T C 0.033 174.545 174.700 -0.314 0.000 0.915 3 T CA 0.305 62.300 62.100 -0.175 0.000 0.902 3 T CB 0.157 68.939 68.868 -0.143 0.000 1.192 3 T HN 0.481 nan 8.240 nan 0.000 0.563 4 A N 1.843 124.215 122.820 -0.746 0.000 2.440 4 A HA 0.637 4.957 4.320 -0.001 0.000 0.251 4 A C -0.356 177.175 177.584 -0.090 0.000 1.089 4 A CA -0.084 51.241 52.037 -1.187 0.000 0.779 4 A CB -0.278 17.531 19.000 -1.984 0.000 1.022 4 A HN 0.864 nan 8.150 nan 0.000 0.492 5 Y N -0.254 120.108 120.300 0.103 0.000 2.788 5 Y HA 0.759 5.309 4.550 -0.001 0.000 0.335 5 Y C -0.879 175.135 175.900 0.189 0.000 1.287 5 Y CA -1.275 56.954 58.100 0.215 0.000 1.068 5 Y CB 0.911 39.287 38.460 -0.140 0.000 1.340 5 Y HN 0.964 nan 8.280 nan 0.000 0.449 6 R N 1.010 121.536 120.500 0.043 0.000 2.594 6 R HA 0.804 5.144 4.340 -0.001 0.000 0.265 6 R C -2.618 173.567 176.300 -0.192 0.000 1.070 6 R CA -0.992 54.922 56.100 -0.310 0.000 0.909 6 R CB 1.938 31.701 30.300 -0.896 0.000 1.243 6 R HN 0.619 nan 8.270 nan 0.000 0.455 7 V N 2.388 122.208 119.914 -0.156 0.000 2.680 7 V HA 0.501 4.621 4.120 -0.001 0.000 0.309 7 V C -0.943 175.159 176.094 0.014 0.000 1.052 7 V CA -0.575 61.648 62.300 -0.129 0.000 0.908 7 V CB 2.025 33.767 31.823 -0.133 0.000 1.001 7 V HN 0.791 nan 8.190 nan 0.000 0.431 8 W N 5.843 127.008 121.300 -0.225 0.000 2.322 8 W HA 0.285 4.944 4.660 -0.001 0.000 0.321 8 W C 0.347 176.806 176.519 -0.101 0.000 0.991 8 W CA -0.851 56.342 57.345 -0.254 0.000 1.448 8 W CB 1.550 30.649 29.460 -0.602 0.000 1.239 8 W HN 0.943 nan 8.180 nan 0.000 0.399 9 D N 2.618 122.883 120.400 -0.224 0.000 2.378 9 D HA 0.023 4.663 4.640 -0.001 0.000 0.222 9 D C 1.625 177.705 176.300 -0.367 0.000 0.980 9 D CA 1.465 55.368 54.000 -0.162 0.000 0.907 9 D CB 0.100 40.875 40.800 -0.041 0.000 0.899 9 D HN 0.645 nan 8.370 nan 0.000 0.527 10 G N 0.167 108.419 108.800 -0.914 0.000 2.612 10 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.200 10 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.200 10 G C 0.984 175.394 174.900 -0.816 0.000 1.053 10 G CA 0.230 44.923 45.100 -0.678 0.000 0.707 10 G HN 0.404 nan 8.290 nan 0.000 0.497 11 E N 0.405 120.136 120.200 -0.781 0.000 2.201 11 E HA 0.273 4.623 4.350 -0.001 0.000 0.193 11 E C 1.067 177.170 176.600 -0.827 0.000 0.957 11 E CA 1.400 57.463 56.400 -0.562 0.000 0.858 11 E CB 0.237 29.760 29.700 -0.295 0.000 0.816 11 E HN 0.691 nan 8.360 nan 0.000 0.475 15 Y N 2.735 122.955 120.300 -0.133 0.000 2.341 15 Y HA 0.037 4.587 4.550 -0.001 0.000 0.337 15 Y C 1.657 177.262 175.900 -0.491 0.000 1.014 15 Y CA -0.724 57.184 58.100 -0.319 0.000 1.111 15 Y CB 0.859 39.118 38.460 -0.335 0.000 1.194 15 Y HN 0.731 nan 8.280 nan 0.000 0.462 16 W N 2.453 123.387 121.300 -0.611 0.000 2.285 16 W HA -0.278 4.381 4.660 -0.001 0.000 0.290 16 W C 0.149 176.520 176.519 -0.248 0.000 1.217 16 W CA 1.994 58.830 57.345 -0.848 0.000 1.207 16 W CB -0.645 28.221 29.460 -0.990 0.000 1.136 16 W HN 0.662 nan 8.180 nan 0.000 0.546 17 D N -0.262 119.309 120.400 -1.382 0.000 2.369 17 D HA -0.022 4.617 4.640 -0.001 0.000 0.211 17 D C 0.001 175.987 176.300 -0.524 0.000 1.077 17 D CA -0.108 53.180 54.000 -1.186 0.000 0.842 17 D CB -0.735 38.983 40.800 -1.803 0.000 0.947 17 D HN -0.117 nan 8.370 nan 0.000 0.509 18 D N 1.370 121.572 120.400 -0.329 0.000 2.400 18 D HA 0.255 4.894 4.640 -0.001 0.000 0.238 18 D C 0.888 177.117 176.300 -0.117 0.000 1.157 18 D CA 0.339 54.243 54.000 -0.160 0.000 0.889 18 D CB 0.327 41.094 40.800 -0.055 0.000 1.199 18 D HN 0.439 nan 8.370 nan 0.000 0.436 19 E N -0.170 119.984 120.200 -0.076 0.000 2.415 19 E HA 0.375 4.725 4.350 -0.001 0.000 0.262 19 E C 1.445 178.032 176.600 -0.021 0.000 1.038 19 E CA -0.036 56.336 56.400 -0.046 0.000 0.921 19 E CB -0.218 29.462 29.700 -0.033 0.000 0.950 19 E HN 0.708 nan 8.360 nan 0.000 0.438 20 G N 0.317 109.114 108.800 -0.006 0.000 2.270 20 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.268 20 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.268 20 G C 0.467 175.379 174.900 0.020 0.000 0.982 20 G CA 0.724 45.829 45.100 0.009 0.000 0.628 20 G HN 0.823 nan 8.290 nan 0.000 0.544 21 L N 1.328 122.563 121.223 0.021 0.000 2.439 21 L HA 0.597 4.937 4.340 -0.001 0.000 0.269 21 L C 0.880 177.819 176.870 0.115 0.000 1.179 21 L CA 1.027 55.896 54.840 0.049 0.000 0.828 21 L CB 1.647 43.731 42.059 0.042 0.000 1.106 21 L HN 0.694 nan 8.230 nan 0.000 0.467 22 S N 2.895 118.678 115.700 0.139 0.000 2.566 22 S HA 0.644 5.114 4.470 -0.001 0.000 0.273 22 S C -1.314 173.374 174.600 0.147 0.000 1.157 22 S CA -0.875 57.427 58.200 0.170 0.000 0.938 22 S CB 1.241 64.507 63.200 0.110 0.000 1.087 22 S HN 0.420 nan 8.310 nan 0.000 0.474 23 L N 3.012 124.309 121.223 0.122 0.000 2.322 23 L HA 0.819 5.159 4.340 -0.001 0.000 0.279 23 L C -1.542 175.332 176.870 0.007 0.000 1.036 23 L CA -0.624 54.177 54.840 -0.065 0.000 0.807 23 L CB 1.166 42.878 42.059 -0.578 0.000 1.226 23 L HN 0.820 nan 8.230 nan 0.000 0.433 24 I N 5.611 126.208 120.570 0.045 0.000 2.478 24 I HA 0.427 4.596 4.170 -0.001 0.000 0.287 24 I C -0.577 175.606 176.117 0.109 0.000 1.042 24 I CA -0.064 61.280 61.300 0.073 0.000 1.067 24 I CB 1.694 39.735 38.000 0.068 0.000 1.233 24 I HN 0.403 nan 8.210 nan 0.000 0.431 25 I N 6.295 126.930 120.570 0.109 0.000 2.354 25 I HA 0.373 4.543 4.170 -0.001 0.000 0.292 25 I C 0.025 176.200 176.117 0.097 0.000 0.989 25 I CA -0.911 60.472 61.300 0.139 0.000 1.188 25 I CB 0.958 39.054 38.000 0.160 0.000 1.342 25 I HN 0.374 nan 8.210 nan 0.000 0.457 26 K N 3.560 124.013 120.400 0.088 0.000 2.090 26 K HA 0.347 4.667 4.320 -0.001 0.000 0.249 26 K C 1.007 177.636 176.600 0.049 0.000 0.995 26 K CA -0.388 55.931 56.287 0.053 0.000 0.914 26 K CB 1.369 33.887 32.500 0.031 0.000 1.057 26 K HN 0.548 nan 8.250 nan 0.000 0.462 27 S N 1.198 116.918 115.700 0.033 0.000 2.383 27 S HA -0.191 4.278 4.470 -0.001 0.000 0.229 27 S C 1.360 175.976 174.600 0.026 0.000 1.030 27 S CA 1.639 59.855 58.200 0.028 0.000 1.002 27 S CB -0.337 62.874 63.200 0.019 0.000 0.829 27 S HN 0.673 nan 8.310 nan 0.000 0.467 28 N N 1.679 120.391 118.700 0.020 0.000 2.459 28 N HA 0.048 4.788 4.740 -0.001 0.000 0.181 28 N C 1.266 176.792 175.510 0.027 0.000 1.046 28 N CA 1.310 54.369 53.050 0.015 0.000 0.904 28 N CB -0.603 37.886 38.487 0.003 0.000 0.964 28 N HN 0.569 nan 8.380 nan 0.000 0.444 29 G N -0.468 108.359 108.800 0.044 0.000 2.284 29 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.201 29 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.201 29 G C -0.622 174.336 174.900 0.096 0.000 0.998 29 G CA 0.019 45.163 45.100 0.073 0.000 0.651 29 G HN 0.411 nan 8.290 nan 0.000 0.489 30 D N 0.992 121.417 120.400 0.043 0.000 2.400 30 D HA 0.464 5.104 4.640 -0.001 0.000 0.238 30 D C 0.952 177.306 176.300 0.091 0.000 1.157 30 D CA 0.612 54.606 54.000 -0.009 0.000 0.889 30 D CB 0.372 41.120 40.800 -0.086 0.000 1.199 30 D HN 0.600 nan 8.370 nan 0.000 0.436 31 W N -0.889 120.396 121.300 -0.025 0.000 2.882 31 W HA 0.630 5.289 4.660 -0.001 0.000 0.345 31 W C -1.387 175.095 176.519 -0.063 0.000 1.125 31 W CA -1.007 56.309 57.345 -0.049 0.000 1.167 31 W CB 0.965 30.375 29.460 -0.084 0.000 1.431 31 W HN 0.081 nan 8.180 nan 0.000 0.543 32 T N 3.162 117.956 114.554 0.401 0.000 3.355 32 T HA 0.203 4.552 4.350 -0.001 0.000 0.324 32 T C -0.991 173.879 174.700 0.282 0.000 0.932 32 T CA -0.535 61.694 62.100 0.216 0.000 1.032 32 T CB 1.255 70.143 68.868 0.034 0.000 1.027 32 T HN 0.413 nan 8.240 nan 0.000 0.456 33 L N 3.898 125.350 121.223 0.383 0.000 2.416 33 L HA 0.560 4.900 4.340 -0.001 0.000 0.272 33 L C -0.158 176.751 176.870 0.065 0.000 1.161 33 L CA 0.697 55.643 54.840 0.176 0.000 0.845 33 L CB 0.129 42.273 42.059 0.141 0.000 1.119 33 L HN 0.502 nan 8.230 nan 0.000 0.464 34 K N 3.623 124.047 120.400 0.040 0.000 2.480 34 K HA 0.948 5.268 4.320 -0.001 0.000 0.258 34 K C -1.096 175.506 176.600 0.003 0.000 0.990 34 K CA -0.943 55.351 56.287 0.012 0.000 0.857 34 K CB 2.038 34.553 32.500 0.026 0.000 1.384 34 K HN 0.590 nan 8.250 nan 0.000 0.446 35 R N 0.882 121.376 120.500 -0.010 0.000 2.668 35 R HA 0.518 4.858 4.340 -0.001 0.000 0.272 35 R C -1.478 174.822 176.300 -0.001 0.000 1.019 35 R CA -0.891 55.205 56.100 -0.007 0.000 0.894 35 R CB 0.254 30.537 30.300 -0.028 0.000 1.228 35 R HN 0.546 nan 8.270 nan 0.000 0.460 36 L N -0.481 120.745 121.223 0.005 0.000 2.275 36 L HA 0.874 5.214 4.340 -0.001 0.000 0.288 36 L C 1.256 178.127 176.870 0.001 0.000 1.046 36 L CA -0.799 54.044 54.840 0.005 0.000 0.805 36 L CB -0.299 41.767 42.059 0.011 0.000 1.193 36 L HN 0.982 nan 8.230 nan 0.000 0.426 37 Y N 1.589 121.888 120.300 -0.001 0.000 2.483 37 Y HA 0.410 4.960 4.550 -0.001 0.000 0.243 37 Y C 2.255 178.155 175.900 -0.001 0.000 1.024 37 Y CA 0.941 59.039 58.100 -0.002 0.000 1.091 37 Y CB -1.157 37.300 38.460 -0.005 0.000 1.034 37 Y HN 0.840 nan 8.280 nan 0.000 0.475 38 T N -1.324 113.230 114.554 -0.001 0.000 2.643 38 T HA 0.190 4.539 4.350 -0.001 0.000 0.256 38 T C 0.840 175.541 174.700 0.002 0.000 1.061 38 T CA 2.190 64.290 62.100 0.000 0.000 1.163 38 T CB -0.393 68.475 68.868 -0.001 0.000 0.865 38 T HN 0.420 nan 8.240 nan 0.000 0.407 39 D N -0.426 119.975 120.400 0.003 0.000 2.936 39 D HA 0.232 4.872 4.640 -0.001 0.000 0.297 39 D C -0.850 175.453 176.300 0.005 0.000 1.677 39 D CA -0.072 53.931 54.000 0.005 0.000 0.821 39 D CB 0.499 41.302 40.800 0.005 0.000 1.358 39 D HN 0.445 nan 8.370 nan 0.000 0.448 40 V N -0.659 119.256 119.914 0.003 0.000 2.487 40 V HA 0.571 4.690 4.120 -0.001 0.000 0.298 40 V C -0.065 176.030 176.094 0.002 0.000 1.028 40 V CA -0.960 61.341 62.300 0.002 0.000 0.860 40 V CB 1.724 33.547 31.823 -0.001 0.000 0.991 40 V HN -0.092 nan 8.190 nan 0.000 0.427 41 L N 5.223 126.448 121.223 0.004 0.000 2.477 41 L HA 0.467 4.806 4.340 -0.001 0.000 0.272 41 L C 0.419 177.288 176.870 -0.002 0.000 1.157 41 L CA 0.799 55.642 54.840 0.005 0.000 0.889 41 L CB 0.577 42.642 42.059 0.010 0.000 1.158 41 L HN 0.880 nan 8.230 nan 0.000 0.473 42 V N 6.266 126.175 119.914 -0.007 0.000 2.370 42 V HA 0.515 4.635 4.120 -0.001 0.000 0.283 42 V C -2.162 173.918 176.094 -0.023 0.000 1.023 42 V CA -2.219 60.071 62.300 -0.016 0.000 0.857 42 V CB 1.509 33.321 31.823 -0.018 0.000 0.985 42 V HN 0.511 nan 8.190 nan 0.000 0.443 43 P HA 0.227 nan 4.420 nan 0.000 0.262 43 P C 0.719 177.990 177.300 -0.048 0.000 1.199 43 P CA 0.244 63.324 63.100 -0.033 0.000 0.763 43 P CB 1.251 32.928 31.700 -0.037 0.000 0.790 44 V N 3.926 123.803 119.914 -0.061 0.000 2.795 44 V HA 0.133 4.252 4.120 -0.001 0.000 0.243 44 V C 0.939 176.988 176.094 -0.075 0.000 1.069 44 V CA 0.695 62.932 62.300 -0.104 0.000 1.089 44 V CB 0.357 32.044 31.823 -0.227 0.000 0.756 44 V HN 0.447 nan 8.190 nan 0.000 0.471 45 V N 0.283 120.178 119.914 -0.032 0.000 3.218 45 V HA 0.443 4.562 4.120 -0.001 0.000 0.266 45 V C -2.586 173.460 176.094 -0.081 0.000 1.831 45 V CA -0.346 61.933 62.300 -0.036 0.000 0.997 45 V CB 2.512 34.349 31.823 0.024 0.000 1.324 45 V HN 0.702 nan 8.190 nan 0.000 0.469 46 D N 0.351 120.526 120.400 -0.376 0.000 2.599 46 D HA 0.402 5.042 4.640 -0.001 0.000 0.252 46 D C 0.740 176.258 176.300 -1.303 0.000 1.232 46 D CA 0.173 53.643 54.000 -0.883 0.000 0.819 46 D CB 1.467 41.991 40.800 -0.459 0.000 1.401 46 D HN 0.973 nan 8.370 nan 0.000 0.429 47 S N -0.253 114.254 115.700 -1.988 0.000 2.461 47 S HA -0.322 4.147 4.470 -0.001 0.000 0.249 47 S C 1.698 175.954 174.600 -0.573 0.000 1.012 47 S CA 2.056 59.414 58.200 -1.403 0.000 0.982 47 S CB -1.440 61.084 63.200 -1.126 0.000 0.764 47 S HN 0.788 nan 8.310 nan 0.000 0.506 48 T N -0.409 113.876 114.554 -0.450 0.000 2.857 48 T HA -0.012 4.338 4.350 -0.001 0.000 0.266 48 T C 0.914 175.502 174.700 -0.186 0.000 1.048 48 T CA 0.599 62.551 62.100 -0.246 0.000 1.139 48 T CB -0.903 67.848 68.868 -0.194 0.000 0.874 48 T HN 0.430 nan 8.240 nan 0.000 0.455 49 N N 1.915 120.487 118.700 -0.214 0.000 2.411 49 N HA 0.020 4.759 4.740 -0.001 0.000 0.265 49 N C 0.988 176.457 175.510 -0.069 0.000 1.266 49 N CA 0.052 53.026 53.050 -0.126 0.000 0.889 49 N CB 0.552 38.964 38.487 -0.125 0.000 1.069 49 N HN 0.417 nan 8.380 nan 0.000 0.476 50 R N 3.027 123.510 120.500 -0.028 0.000 2.189 50 R HA -0.063 4.277 4.340 -0.001 0.000 0.223 50 R C 0.656 176.994 176.300 0.065 0.000 1.092 50 R CA 1.076 57.186 56.100 0.016 0.000 0.989 50 R CB 0.078 30.388 30.300 0.016 0.000 0.876 50 R HN 0.564 nan 8.270 nan 0.000 0.457 51 N N 0.622 119.361 118.700 0.065 0.000 2.336 51 N HA 0.039 4.779 4.740 -0.001 0.000 0.177 51 N C 0.353 175.961 175.510 0.163 0.000 1.018 51 N CA 0.639 53.765 53.050 0.127 0.000 0.878 51 N CB -0.039 38.504 38.487 0.094 0.000 0.997 51 N HN 0.129 nan 8.380 nan 0.000 0.433 52 A N 0.228 123.111 122.820 0.105 0.000 2.521 52 A HA 0.547 4.867 4.320 -0.001 0.000 0.237 52 A C 0.067 177.810 177.584 0.265 0.000 1.087 52 A CA 0.494 52.638 52.037 0.179 0.000 0.777 52 A CB -0.072 19.050 19.000 0.204 0.000 1.035 52 A HN 0.314 nan 8.150 nan 0.000 0.510 53 A N 0.109 123.090 122.820 0.267 0.000 2.566 53 A HA 0.589 4.908 4.320 -0.001 0.000 0.297 53 A C -0.996 176.542 177.584 -0.077 0.000 1.059 53 A CA -0.384 51.746 52.037 0.156 0.000 0.691 53 A CB 0.840 19.825 19.000 -0.025 0.000 1.282 53 A HN 1.694 nan 8.150 nan 0.000 0.401 57 G N 0.279 109.167 108.800 0.148 0.000 2.511 57 G HA2 0.855 4.815 3.960 -0.001 0.000 0.316 57 G HA3 0.855 4.815 3.960 -0.001 0.000 0.316 57 G C -1.295 173.275 174.900 -0.551 0.000 1.210 57 G CA -0.298 44.429 45.100 -0.622 0.000 0.969 57 G HN 1.068 nan 8.290 nan 0.000 0.492 58 A N 0.277 122.756 122.820 -0.568 0.000 2.456 58 A HA 0.611 4.931 4.320 -0.001 0.000 0.288 58 A C -0.521 176.926 177.584 -0.228 0.000 1.042 58 A CA -0.752 50.939 52.037 -0.576 0.000 0.738 58 A CB 1.579 19.705 19.000 -1.456 0.000 1.266 58 A HN 0.594 nan 8.150 nan 0.000 0.407 59 K N 1.241 121.566 120.400 -0.125 0.000 2.412 59 K HA 0.428 4.748 4.320 -0.001 0.000 0.284 59 K C -0.586 175.846 176.600 -0.280 0.000 1.046 59 K CA 0.483 56.554 56.287 -0.361 0.000 0.999 59 K CB 0.632 32.906 32.500 -0.377 0.000 0.941 59 K HN 1.562 nan 8.250 nan 0.000 0.474 60 V N 5.378 125.133 119.914 -0.265 0.000 2.789 60 V HA 0.453 4.572 4.120 -0.001 0.000 0.300 60 V C -0.267 175.743 176.094 -0.141 0.000 1.184 60 V CA -0.486 61.708 62.300 -0.177 0.000 0.930 60 V CB 1.518 33.235 31.823 -0.177 0.000 1.041 60 V HN 0.953 nan 8.190 nan 0.000 0.430 61 R N 4.053 124.493 120.500 -0.099 0.000 3.936 61 R HA -0.162 4.178 4.340 -0.001 0.000 0.366 61 R C 1.117 177.355 176.300 -0.104 0.000 1.158 61 R CA 1.797 57.851 56.100 -0.078 0.000 0.969 61 R CB -1.535 28.732 30.300 -0.055 0.000 1.504 61 R HN 2.743 nan 8.270 nan 0.000 0.538 62 G N -0.382 108.326 108.800 -0.153 0.000 2.279 62 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.223 62 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.223 62 G C -0.047 174.700 174.900 -0.254 0.000 1.015 62 G CA 0.802 45.795 45.100 -0.179 0.000 0.621 62 G HN 0.682 nan 8.290 nan 0.000 0.506 63 K N -0.503 119.755 120.400 -0.237 0.000 2.280 63 K HA 0.799 5.119 4.320 -0.001 0.000 0.234 63 K C -0.985 175.414 176.600 -0.335 0.000 1.028 63 K CA -1.157 54.978 56.287 -0.254 0.000 0.882 63 K CB 1.315 33.758 32.500 -0.096 0.000 1.194 63 K HN -0.042 nan 8.250 nan 0.000 0.458 64 F N 1.340 121.219 119.950 -0.119 0.000 2.411 64 F HA 0.382 4.909 4.527 -0.000 0.000 0.355 64 F C 0.143 175.747 175.800 -0.326 0.000 1.117 64 F CA -0.943 56.883 58.000 -0.290 0.000 1.139 64 F CB 0.750 39.574 39.000 -0.294 0.000 1.120 64 F HN 0.244 nan 8.300 nan 0.000 0.493 65 I N 4.745 125.198 120.570 -0.196 0.000 2.377 65 I HA 0.260 4.429 4.170 -0.001 0.000 0.293 65 I C -0.654 175.307 176.117 -0.260 0.000 0.987 65 I CA -0.780 60.449 61.300 -0.118 0.000 1.185 65 I CB 1.445 39.393 38.000 -0.086 0.000 1.341 65 I HN 0.464 nan 8.210 nan 0.000 0.455 66 Y N 2.677 123.092 120.300 0.190 0.000 2.534 66 Y HA 0.250 4.800 4.550 -0.001 0.000 0.329 66 Y C 0.354 176.455 175.900 0.335 0.000 1.154 66 Y CA -0.655 57.608 58.100 0.272 0.000 1.192 66 Y CB 0.812 39.430 38.460 0.263 0.000 1.275 66 Y HN 0.476 nan 8.280 nan 0.000 0.491 67 D N 0.540 121.262 120.400 0.537 0.000 2.372 67 D HA 0.178 4.817 4.640 -0.001 0.000 0.243 67 D C -0.065 176.377 176.300 0.236 0.000 1.121 67 D CA 0.183 54.382 54.000 0.332 0.000 0.898 67 D CB 0.449 41.396 40.800 0.246 0.000 1.202 67 D HN 0.576 nan 8.370 nan 0.000 0.428 68 R N 0.806 121.390 120.500 0.141 0.000 3.776 68 R HA -0.126 4.213 4.340 -0.001 0.000 0.312 68 R C -0.554 175.777 176.300 0.051 0.000 1.181 68 R CA 0.358 56.490 56.100 0.054 0.000 0.836 68 R CB -2.666 27.652 30.300 0.031 0.000 1.324 68 R HN 0.319 nan 8.270 nan 0.000 0.501 69 S N 0.944 116.713 115.700 0.115 0.000 2.585 69 S HA 0.521 4.991 4.470 -0.001 0.000 0.277 69 S C 0.636 175.272 174.600 0.060 0.000 1.241 69 S CA -0.710 57.556 58.200 0.111 0.000 1.041 69 S CB 1.241 64.551 63.200 0.184 0.000 0.987 69 S HN 0.118 nan 8.310 nan 0.000 0.512 70 I N 3.014 123.606 120.570 0.036 0.000 2.365 70 I HA 0.445 4.615 4.170 -0.001 0.000 0.291 70 I C 0.108 176.249 176.117 0.040 0.000 1.004 70 I CA -0.182 61.129 61.300 0.019 0.000 1.311 70 I CB 0.866 38.864 38.000 -0.003 0.000 1.401 70 I HN 0.274 nan 8.210 nan 0.000 0.491 71 V N 6.815 126.752 119.914 0.039 0.000 3.007 71 V HA 0.421 4.540 4.120 -0.001 0.000 0.311 71 V C -0.439 175.676 176.094 0.035 0.000 1.120 71 V CA -0.923 61.403 62.300 0.044 0.000 0.980 71 V CB 3.101 34.957 31.823 0.055 0.000 1.033 71 V HN 0.780 nan 8.190 nan 0.000 0.429 72 K N 5.116 125.537 120.400 0.034 0.000 2.334 72 K HA 0.572 4.891 4.320 -0.001 0.000 0.265 72 K C -1.129 175.492 176.600 0.034 0.000 1.039 72 K CA -0.437 55.868 56.287 0.031 0.000 0.920 72 K CB 0.797 33.313 32.500 0.026 0.000 1.160 72 K HN 0.622 nan 8.250 nan 0.000 0.451 73 I N 3.678 124.271 120.570 0.038 0.000 2.304 73 I HA 0.131 4.301 4.170 -0.001 0.000 0.291 73 I C 0.097 176.240 176.117 0.042 0.000 1.018 73 I CA -0.452 60.875 61.300 0.044 0.000 1.260 73 I CB 1.686 39.718 38.000 0.052 0.000 1.390 73 I HN 0.555 nan 8.210 nan 0.000 0.475 74 T N 4.607 119.186 114.554 0.043 0.000 2.841 74 T HA 0.405 4.754 4.350 -0.001 0.000 0.285 74 T C 0.098 174.827 174.700 0.049 0.000 0.991 74 T CA -0.615 61.509 62.100 0.041 0.000 0.966 74 T CB 1.106 69.994 68.868 0.032 0.000 0.962 74 T HN 0.697 nan 8.240 nan 0.000 0.438 75 S N 3.820 119.553 115.700 0.054 0.000 2.626 75 S HA 0.218 4.688 4.470 -0.001 0.000 0.257 75 S C 0.644 175.283 174.600 0.065 0.000 1.288 75 S CA -0.258 57.984 58.200 0.070 0.000 0.980 75 S CB 0.412 63.653 63.200 0.069 0.000 0.975 75 S HN 0.727 nan 8.310 nan 0.000 0.577 76 D N 0.330 120.781 120.400 0.085 0.000 2.194 76 D HA 0.026 4.666 4.640 -0.001 0.000 0.204 76 D C 1.179 177.514 176.300 0.060 0.000 0.964 76 D CA 0.946 54.990 54.000 0.074 0.000 0.846 76 D CB -0.596 40.266 40.800 0.102 0.000 0.962 76 D HN 0.605 nan 8.370 nan 0.000 0.490 77 D N 0.818 121.254 120.400 0.059 0.000 2.263 77 D HA -0.069 4.570 4.640 -0.001 0.000 0.208 77 D C 0.499 176.817 176.300 0.030 0.000 0.971 77 D CA 0.657 54.681 54.000 0.040 0.000 0.867 77 D CB 0.057 40.876 40.800 0.030 0.000 0.929 77 D HN 0.139 nan 8.370 nan 0.000 0.492 78 K N -2.267 118.152 120.400 0.032 0.000 3.230 78 K HA -0.233 4.087 4.320 -0.001 0.000 0.285 78 K C 0.718 177.330 176.600 0.021 0.000 1.196 78 K CA 0.943 57.246 56.287 0.026 0.000 0.838 78 K CB -2.023 30.491 32.500 0.023 0.000 1.262 78 K HN 0.452 nan 8.250 nan 0.000 0.492 79 E N 0.433 120.646 120.200 0.021 0.000 2.572 79 E HA 0.134 4.483 4.350 -0.001 0.000 0.220 79 E C 0.030 176.640 176.600 0.017 0.000 0.945 79 E CA 0.422 56.832 56.400 0.017 0.000 1.070 79 E CB 1.436 31.143 29.700 0.013 0.000 1.090 79 E HN 0.187 nan 8.360 nan 0.000 0.506 80 S N -0.444 115.269 115.700 0.022 0.000 2.640 80 S HA 0.696 5.166 4.470 -0.001 0.000 0.320 80 S C -0.136 174.482 174.600 0.029 0.000 1.097 80 S CA 0.439 58.654 58.200 0.024 0.000 1.092 80 S CB 0.475 63.690 63.200 0.025 0.000 0.988 80 S HN 0.843 nan 8.310 nan 0.000 0.470 81 S N 2.673 118.388 115.700 0.026 0.000 2.811 81 S HA 0.933 5.403 4.470 -0.001 0.000 0.311 81 S C -0.918 173.698 174.600 0.027 0.000 1.152 81 S CA -0.596 57.621 58.200 0.028 0.000 0.864 81 S CB 1.473 64.687 63.200 0.024 0.000 1.226 81 S HN 0.619 nan 8.310 nan 0.000 0.541 82 D N -1.084 119.333 120.400 0.027 0.000 2.884 82 D HA 0.371 5.010 4.640 -0.001 0.000 0.255 82 D C -1.716 174.599 176.300 0.025 0.000 1.142 82 D CA 0.013 54.028 54.000 0.025 0.000 0.726 82 D CB 1.399 42.217 40.800 0.030 0.000 1.436 82 D HN 0.974 nan 8.370 nan 0.000 0.441 83 V N -0.020 119.905 119.914 0.020 0.000 2.357 83 V HA 0.827 4.947 4.120 -0.001 0.000 0.284 83 V C -0.095 176.008 176.094 0.016 0.000 1.018 83 V CA -0.545 61.765 62.300 0.017 0.000 0.841 83 V CB 0.695 32.525 31.823 0.010 0.000 0.991 83 V HN 0.649 nan 8.190 nan 0.000 0.437 84 C N 3.450 122.763 119.300 0.021 0.000 2.971 84 C HA 0.683 5.142 4.460 -0.001 0.000 0.310 84 C C -0.027 174.975 174.990 0.020 0.000 1.285 84 C CA -0.574 58.456 59.018 0.020 0.000 1.593 84 C CB 1.902 29.660 27.740 0.029 0.000 2.076 84 C HN 1.027 nan 8.230 nan 0.000 0.472 85 E N 0.589 120.797 120.200 0.013 0.000 2.231 85 E HA 0.542 4.892 4.350 -0.001 0.000 0.277 85 E C -1.285 175.336 176.600 0.036 0.000 0.999 85 E CA -0.256 56.152 56.400 0.013 0.000 0.827 85 E CB 1.221 30.913 29.700 -0.014 0.000 1.101 85 E HN 0.488 nan 8.360 nan 0.000 0.393 86 V N 4.891 124.842 119.914 0.062 0.000 2.406 86 V HA 0.228 4.347 4.120 -0.001 0.000 0.272 86 V C -0.324 175.819 176.094 0.082 0.000 1.043 86 V CA -0.187 62.173 62.300 0.100 0.000 0.915 86 V CB 0.885 32.807 31.823 0.166 0.000 0.988 86 V HN 0.599 nan 8.190 nan 0.000 0.466 87 K N 5.175 125.604 120.400 0.048 0.000 2.376 87 K HA 0.474 4.794 4.320 -0.001 0.000 0.257 87 K C -1.066 175.507 176.600 -0.045 0.000 0.939 87 K CA -0.668 55.623 56.287 0.006 0.000 0.809 87 K CB 2.195 34.690 32.500 -0.008 0.000 1.121 87 K HN 0.458 nan 8.250 nan 0.000 0.425 88 F N 3.028 122.747 119.950 -0.385 0.000 2.368 88 F HA 0.342 4.869 4.527 -0.001 0.000 0.362 88 F C -0.433 175.167 175.800 -0.332 0.000 1.137 88 F CA -0.605 56.984 58.000 -0.685 0.000 1.161 88 F CB 0.440 38.797 39.000 -1.070 0.000 1.265 88 F HN 0.437 nan 8.300 nan 0.000 0.530 89 S N 4.723 120.295 115.700 -0.213 0.000 2.536 89 S HA 0.453 4.922 4.470 -0.001 0.000 0.271 89 S C -0.719 173.757 174.600 -0.207 0.000 1.134 89 S CA -0.555 57.486 58.200 -0.265 0.000 0.897 89 S CB 0.957 64.074 63.200 -0.140 0.000 1.094 89 S HN 0.618 nan 8.310 nan 0.000 0.473 90 D N 2.437 122.701 120.400 -0.227 0.000 2.981 90 D HA -0.148 4.492 4.640 -0.001 0.000 0.223 90 D C 0.829 177.059 176.300 -0.117 0.000 1.151 90 D CA 2.036 55.951 54.000 -0.142 0.000 0.827 90 D CB -1.555 39.197 40.800 -0.080 0.000 1.101 90 D HN 1.657 nan 8.370 nan 0.000 0.426 91 G N -1.320 107.356 108.800 -0.207 0.000 2.143 91 G HA2 -0.109 3.851 3.960 -0.001 0.000 0.248 91 G HA3 -0.109 3.851 3.960 -0.001 0.000 0.248 91 G C 0.210 175.280 174.900 0.283 0.000 0.991 91 G CA 0.884 45.989 45.100 0.009 0.000 0.689 91 G HN 1.360 nan 8.290 nan 0.000 0.522 92 V N -1.334 118.734 119.914 0.257 0.000 2.851 92 V HA 0.802 4.921 4.120 -0.001 0.000 0.307 92 V C -0.772 175.473 176.094 0.252 0.000 1.129 92 V CA -1.702 60.737 62.300 0.232 0.000 0.932 92 V CB 1.388 33.192 31.823 -0.033 0.000 1.024 92 V HN 0.444 nan 8.190 nan 0.000 0.426 93 F N 6.141 126.109 119.950 0.030 0.000 2.434 93 F HA 0.566 5.092 4.527 -0.001 0.000 0.358 93 F C 0.824 176.592 175.800 -0.053 0.000 1.136 93 F CA 0.100 58.099 58.000 -0.003 0.000 1.157 93 F CB 0.860 39.768 39.000 -0.154 0.000 1.167 93 F HN 0.741 nan 8.300 nan 0.000 0.539 94 Q N 2.263 122.110 119.800 0.077 0.000 2.418 94 Q HA 0.934 5.273 4.340 -0.001 0.000 0.276 94 Q C -1.213 174.811 176.000 0.040 0.000 1.081 94 Q CA -1.288 54.531 55.803 0.026 0.000 0.864 94 Q CB 2.670 31.403 28.738 -0.009 0.000 1.384 94 Q HN 0.374 nan 8.270 nan 0.000 0.467 95 V N -3.231 116.701 119.914 0.030 0.000 3.204 95 V HA 0.418 4.538 4.120 -0.001 0.000 0.298 95 V C -1.318 174.798 176.094 0.036 0.000 1.328 95 V CA -1.174 61.148 62.300 0.037 0.000 1.035 95 V CB 1.803 33.655 31.823 0.049 0.000 1.095 95 V HN 0.886 nan 8.190 nan 0.000 0.442 96 D N 0.965 121.386 120.400 0.035 0.000 2.424 96 D HA 0.330 4.970 4.640 -0.001 0.000 0.244 96 D C -0.274 176.059 176.300 0.055 0.000 1.134 96 D CA 0.485 54.509 54.000 0.040 0.000 0.881 96 D CB 1.790 42.609 40.800 0.031 0.000 1.191 96 D HN 0.834 nan 8.370 nan 0.000 0.445 97 V N 3.817 123.774 119.914 0.072 0.000 2.575 97 V HA 0.111 4.231 4.120 -0.001 0.000 0.281 97 V C 0.060 176.209 176.094 0.092 0.000 1.087 97 V CA -0.126 62.228 62.300 0.090 0.000 1.193 97 V CB 0.214 32.109 31.823 0.120 0.000 1.426 97 V HN 0.641 nan 8.190 nan 0.000 0.623 98 S N 3.417 119.156 115.700 0.066 0.000 3.829 98 S HA 0.446 4.915 4.470 -0.001 0.000 0.250 98 S C -0.060 174.569 174.600 0.048 0.000 1.263 98 S CA -0.205 58.027 58.200 0.054 0.000 0.955 98 S CB -0.573 62.650 63.200 0.039 0.000 1.611 98 S HN 0.889 nan 8.310 nan 0.000 0.483 104 Y N -0.011 120.308 120.300 0.033 0.000 2.588 104 Y HA 0.506 5.055 4.550 -0.001 0.000 0.343 104 Y C -0.421 175.502 175.900 0.039 0.000 1.065 104 Y CA -0.460 57.667 58.100 0.044 0.000 1.038 104 Y CB 2.653 41.153 38.460 0.066 0.000 1.297 104 Y HN 0.134 nan 8.280 nan 0.000 0.467 105 D N -0.030 120.506 120.400 0.226 0.000 2.520 105 D HA 0.172 4.812 4.640 -0.001 0.000 0.223 105 D C -0.833 175.523 176.300 0.094 0.000 1.186 105 D CA 0.121 54.196 54.000 0.126 0.000 0.821 105 D CB 1.077 41.930 40.800 0.089 0.000 1.072 105 D HN 0.232 nan 8.370 nan 0.000 0.518 106 V N -0.496 119.473 119.914 0.092 0.000 2.966 106 V HA 0.569 4.688 4.120 -0.001 0.000 0.288 106 V C -1.788 174.286 176.094 -0.032 0.000 1.380 106 V CA 0.162 62.481 62.300 0.032 0.000 0.966 106 V CB 1.852 33.683 31.823 0.014 0.000 1.115 106 V HN 0.273 nan 8.190 nan 0.000 0.436 107 T N 3.889 118.423 114.554 -0.033 0.000 2.693 107 T HA 0.772 5.122 4.350 -0.001 0.000 0.304 107 T C -0.804 173.861 174.700 -0.057 0.000 1.471 107 T CA 0.211 62.266 62.100 -0.076 0.000 0.993 107 T CB 1.593 70.436 68.868 -0.041 0.000 1.554 107 T HN 1.961 nan 8.240 nan 0.000 0.496 108 A N 1.315 124.074 122.820 -0.102 0.000 2.409 108 A HA 0.684 5.003 4.320 -0.001 0.000 0.262 108 A C 1.909 179.433 177.584 -0.100 0.000 1.113 108 A CA 0.351 52.236 52.037 -0.255 0.000 0.790 108 A CB -0.187 18.299 19.000 -0.857 0.000 1.046 108 A HN 1.525 nan 8.150 nan 0.000 0.496 109 V N 2.980 122.858 119.914 -0.060 0.000 2.546 109 V HA -0.102 4.017 4.120 -0.001 0.000 0.254 109 V C 1.865 177.955 176.094 -0.006 0.000 1.076 109 V CA 3.002 65.301 62.300 -0.001 0.000 1.087 109 V CB -0.863 30.975 31.823 0.025 0.000 0.674 109 V HN 1.038 nan 8.190 nan 0.000 0.470 110 G N -3.011 105.748 108.800 -0.070 0.000 3.189 110 G HA2 0.128 4.087 3.960 -0.001 0.000 0.225 110 G HA3 0.128 4.087 3.960 -0.001 0.000 0.225 110 G C 0.638 175.714 174.900 0.294 0.000 1.159 110 G CA 0.231 45.347 45.100 0.027 0.000 0.763 110 G HN 0.624 nan 8.290 nan 0.000 0.549 111 W N 0.564 121.868 121.300 0.007 0.000 2.862 111 W HA 0.371 5.031 4.660 -0.000 0.000 0.376 111 W C 0.128 176.674 176.519 0.046 0.000 1.028 111 W CA -1.375 55.980 57.345 0.017 0.000 1.757 111 W CB -0.304 29.158 29.460 0.004 0.000 1.128 111 W HN -0.184 nan 8.180 nan 0.000 0.566 112 V N 2.270 122.331 119.914 0.244 0.000 2.458 112 V HA 0.283 4.403 4.120 -0.001 0.000 0.287 112 V C 0.686 176.892 176.094 0.187 0.000 1.009 112 V CA 0.285 62.704 62.300 0.198 0.000 1.091 112 V CB -0.907 31.000 31.823 0.139 0.000 0.960 112 V HN 0.172 nan 8.190 nan 0.000 0.476 113 E N 3.644 123.986 120.200 0.238 0.000 2.277 113 E HA 0.476 4.826 4.350 -0.001 0.000 0.274 113 E C 0.062 176.877 176.600 0.358 0.000 1.022 113 E CA -0.880 55.678 56.400 0.264 0.000 0.853 113 E CB 0.186 30.129 29.700 0.405 0.000 1.086 113 E HN 0.793 nan 8.360 nan 0.000 0.397 114 Y N -1.957 118.371 120.300 0.047 0.000 3.225 114 Y HA -0.055 4.495 4.550 -0.001 0.000 0.211 114 Y C 0.507 176.429 175.900 0.036 0.000 1.223 114 Y CA 1.148 59.269 58.100 0.034 0.000 1.284 114 Y CB -2.164 36.312 38.460 0.027 0.000 1.367 114 Y HN 1.181 nan 8.280 nan 0.000 0.566 115 A N -1.432 121.463 122.820 0.126 0.000 2.588 115 A HA 0.938 5.258 4.320 -0.001 0.000 0.290 115 A C -0.180 177.438 177.584 0.058 0.000 1.136 115 A CA -0.304 51.791 52.037 0.097 0.000 0.681 115 A CB 1.442 20.507 19.000 0.109 0.000 1.282 115 A HN 0.049 nan 8.150 nan 0.000 0.421 116 T N 0.453 115.037 114.554 0.049 0.000 2.908 116 T HA 0.723 5.072 4.350 -0.001 0.000 0.290 116 T C -0.828 173.893 174.700 0.036 0.000 1.034 116 T CA -0.119 62.001 62.100 0.034 0.000 1.010 116 T CB 0.992 69.875 68.868 0.025 0.000 1.068 116 T HN 0.498 nan 8.240 nan 0.000 0.481 117 I N 2.398 122.986 120.570 0.029 0.000 2.548 117 I HA 0.380 4.550 4.170 -0.001 0.000 0.287 117 I C -0.629 175.503 176.117 0.024 0.000 1.103 117 I CA -0.824 60.494 61.300 0.031 0.000 1.049 117 I CB 2.087 40.107 38.000 0.033 0.000 1.232 117 I HN 0.706 nan 8.210 nan 0.000 0.429 118 E N 5.909 126.125 120.200 0.028 0.000 2.256 118 E HA 0.593 4.943 4.350 -0.001 0.000 0.268 118 E C -1.335 175.287 176.600 0.037 0.000 0.877 118 E CA -0.946 55.470 56.400 0.027 0.000 0.757 118 E CB 2.263 31.976 29.700 0.022 0.000 1.183 118 E HN 0.222 nan 8.360 nan 0.000 0.418 119 V N 4.639 124.580 119.914 0.046 0.000 2.585 119 V HA 0.036 4.155 4.120 -0.001 0.000 0.296 119 V C 0.992 177.118 176.094 0.053 0.000 1.035 119 V CA 0.194 62.531 62.300 0.063 0.000 1.084 119 V CB 0.229 32.106 31.823 0.090 0.000 0.953 119 V HN 0.871 nan 8.190 nan 0.000 0.483 120 I N 1.196 121.796 120.570 0.050 0.000 3.966 120 I HA 0.750 4.920 4.170 -0.001 0.000 0.324 120 I C 0.494 176.635 176.117 0.039 0.000 1.517 120 I CA 0.216 61.539 61.300 0.039 0.000 1.117 120 I CB 0.490 38.507 38.000 0.028 0.000 1.190 120 I HN 0.795 nan 8.210 nan 0.000 0.466 121 G N 1.647 110.479 108.800 0.054 0.000 2.302 121 G HA2 0.068 4.028 3.960 -0.001 0.000 0.276 121 G HA3 0.068 4.028 3.960 -0.001 0.000 0.276 121 G C -2.203 172.724 174.900 0.045 0.000 1.316 121 G CA -0.098 45.031 45.100 0.049 0.000 0.988 121 G HN 0.490 nan 8.290 nan 0.000 0.479 122 D N -1.651 118.752 120.400 0.004 0.000 2.570 122 D HA 0.418 5.058 4.640 -0.001 0.000 0.244 122 D C 1.057 177.267 176.300 -0.150 0.000 1.178 122 D CA -0.113 53.865 54.000 -0.038 0.000 0.881 122 D CB 1.575 42.375 40.800 0.000 0.000 1.453 122 D HN 0.613 nan 8.370 nan 0.000 0.447 123 V N 0.009 119.767 119.914 -0.260 0.000 2.913 123 V HA -0.210 3.909 4.120 -0.001 0.000 0.260 123 V C 1.524 177.269 176.094 -0.582 0.000 1.098 123 V CA 1.198 63.260 62.300 -0.396 0.000 1.121 123 V CB -1.302 30.239 31.823 -0.470 0.000 0.714 123 V HN 0.527 nan 8.190 nan 0.000 0.487 124 Y N -0.059 119.962 120.300 -0.465 0.000 2.448 124 Y HA 0.024 4.573 4.550 -0.001 0.000 0.289 124 Y C 2.481 177.921 175.900 -0.768 0.000 1.114 124 Y CA 0.815 58.368 58.100 -0.912 0.000 1.235 124 Y CB 0.215 37.630 38.460 -1.742 0.000 1.045 124 Y HN 0.247 nan 8.280 nan 0.000 0.554 125 Q N -0.504 119.115 119.800 -0.302 0.000 2.189 125 Q HA 0.161 4.501 4.340 -0.001 0.000 0.223 125 Q C -0.673 175.303 176.000 -0.041 0.000 0.828 125 Q CA 0.116 55.864 55.803 -0.091 0.000 0.967 125 Q CB 0.499 29.245 28.738 0.012 0.000 1.139 125 Q HN 0.418 nan 8.270 nan 0.000 0.497 126 N N 0.409 119.060 118.700 -0.081 0.000 2.732 126 N HA 0.166 4.905 4.740 -0.001 0.000 0.235 126 N C -2.947 172.522 175.510 -0.068 0.000 1.466 126 N CA -0.908 52.113 53.050 -0.048 0.000 0.751 126 N CB 1.247 39.720 38.487 -0.023 0.000 1.317 126 N HN -0.147 nan 8.380 nan 0.000 0.525 127 P HA 0.046 nan 4.420 nan 0.000 0.249 127 P C -0.332 176.940 177.300 -0.046 0.000 1.737 127 P CA 0.254 63.307 63.100 -0.079 0.000 1.128 127 P CB -0.161 31.493 31.700 -0.076 0.000 1.942 128 E N 1.145 121.321 120.200 -0.039 0.000 2.869 128 E HA 0.140 4.489 4.350 -0.001 0.000 0.207 128 E C 0.495 177.083 176.600 -0.019 0.000 0.986 128 E CA -0.262 56.124 56.400 -0.022 0.000 1.131 128 E CB -0.250 29.443 29.700 -0.013 0.000 1.098 128 E HN 0.270 nan 8.360 nan 0.000 0.459 129 L N 1.046 122.252 121.223 -0.027 0.000 2.737 129 L HA 0.183 4.523 4.340 -0.001 0.000 0.246 129 L C -0.224 176.638 176.870 -0.013 0.000 1.153 129 L CA 0.524 55.352 54.840 -0.021 0.000 0.920 129 L CB 0.012 42.053 42.059 -0.030 0.000 1.090 129 L HN 0.356 nan 8.230 nan 0.000 0.430 130 L N -0.428 120.789 121.223 -0.011 0.000 2.555 130 L HA 0.342 4.682 4.340 -0.001 0.000 0.264 130 L C 0.402 177.270 176.870 -0.003 0.000 0.972 130 L CA -0.356 54.481 54.840 -0.006 0.000 0.876 130 L CB 1.349 43.404 42.059 -0.008 0.000 1.216 130 L HN -0.019 nan 8.230 nan 0.000 0.415 131 E N 0.000 120.200 120.200 0.000 0.000 2.725 131 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 131 E CA 0.000 56.401 56.400 0.002 0.000 0.976 131 E CB 0.000 29.703 29.700 0.004 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440