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 1sxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 T N -1.598 112.977 114.554 0.035 0.000 2.971 2 T HA 0.390 4.740 4.350 -0.000 0.000 0.252 2 T C 0.452 175.195 174.700 0.071 0.000 1.022 2 T CA 0.389 62.517 62.100 0.048 0.000 0.980 2 T CB 0.012 68.904 68.868 0.040 0.000 1.044 2 T HN 0.579 nan 8.240 nan 0.000 0.501 3 K N 0.675 121.121 120.400 0.076 0.000 2.464 3 K HA 0.816 5.136 4.320 -0.000 0.000 0.253 3 K C -1.400 175.272 176.600 0.120 0.000 0.933 3 K CA -0.905 55.453 56.287 0.117 0.000 0.801 3 K CB 2.739 35.305 32.500 0.110 0.000 1.271 3 K HN 0.213 nan 8.250 nan 0.000 0.430 4 A N 1.115 124.055 122.820 0.199 0.000 2.569 4 A HA 0.848 5.168 4.320 -0.000 0.000 0.290 4 A C -1.653 176.140 177.584 0.350 0.000 1.136 4 A CA -0.762 51.377 52.037 0.171 0.000 0.710 4 A CB 2.121 21.105 19.000 -0.027 0.000 1.303 4 A HN 0.412 nan 8.150 nan 0.000 0.413 5 V N -0.911 119.148 119.914 0.241 0.000 3.087 5 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 5 V C -1.441 174.750 176.094 0.161 0.000 1.187 5 V CA -0.284 62.127 62.300 0.185 0.000 0.999 5 V CB 1.767 33.622 31.823 0.053 0.000 1.049 5 V HN 1.757 nan 8.190 nan 0.000 0.431 6 C N 4.602 123.975 119.300 0.121 0.000 2.686 6 C HA 0.815 5.275 4.460 -0.000 0.000 0.318 6 C C -1.030 173.970 174.990 0.016 0.000 1.160 6 C CA -0.268 58.814 59.018 0.106 0.000 1.396 6 C CB 1.193 29.090 27.740 0.262 0.000 1.924 6 C HN 0.856 nan 8.230 nan 0.000 0.471 7 V N 6.832 126.749 119.914 0.007 0.000 2.357 7 V HA 0.417 4.537 4.120 -0.000 0.000 0.284 7 V C -0.157 175.938 176.094 0.002 0.000 1.018 7 V CA -0.276 62.018 62.300 -0.009 0.000 0.841 7 V CB 1.371 33.187 31.823 -0.011 0.000 0.991 7 V HN 0.731 nan 8.190 nan 0.000 0.437 8 L N 5.962 127.187 121.223 0.003 0.000 2.276 8 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 8 L C 0.129 176.992 176.870 -0.013 0.000 1.061 8 L CA -0.133 54.708 54.840 0.002 0.000 0.807 8 L CB 0.608 42.676 42.059 0.016 0.000 1.177 8 L HN 0.534 nan 8.230 nan 0.000 0.429 9 K N 1.794 122.184 120.400 -0.018 0.000 2.477 9 K HA 0.837 5.157 4.320 -0.000 0.000 0.255 9 K C -0.333 176.251 176.600 -0.027 0.000 0.952 9 K CA -0.768 55.507 56.287 -0.021 0.000 0.826 9 K CB 2.783 35.273 32.500 -0.016 0.000 1.331 9 K HN 0.729 nan 8.250 nan 0.000 0.437 10 G N -0.081 108.703 108.800 -0.026 0.000 2.815 10 G HA2 0.152 4.112 3.960 -0.000 0.000 0.305 10 G HA3 0.152 4.112 3.960 -0.000 0.000 0.305 10 G C -0.818 174.070 174.900 -0.020 0.000 1.277 10 G CA -0.409 44.675 45.100 -0.027 0.000 0.795 10 G HN 0.503 nan 8.290 nan 0.000 0.528 11 D N -0.103 120.286 120.400 -0.017 0.000 2.339 11 D HA 0.207 4.847 4.640 -0.000 0.000 0.217 11 D C 1.270 177.565 176.300 -0.010 0.000 1.050 11 D CA 0.736 54.729 54.000 -0.011 0.000 0.856 11 D CB 0.994 41.790 40.800 -0.008 0.000 0.922 11 D HN 0.435 nan 8.370 nan 0.000 0.518 12 G N 1.133 109.925 108.800 -0.013 0.000 2.971 12 G HA2 0.357 4.317 3.960 -0.000 0.000 0.235 12 G HA3 0.357 4.317 3.960 -0.000 0.000 0.235 12 G C -1.694 173.196 174.900 -0.016 0.000 1.351 12 G CA -0.619 44.474 45.100 -0.012 0.000 1.039 12 G HN -0.136 nan 8.290 nan 0.000 0.563 13 P HA 0.142 nan 4.420 nan 0.000 0.249 13 P C 0.218 177.500 177.300 -0.031 0.000 1.229 13 P CA -0.041 63.046 63.100 -0.021 0.000 0.788 13 P CB 0.239 31.929 31.700 -0.018 0.000 1.072 14 V N 1.346 121.236 119.914 -0.040 0.000 2.572 14 V HA 0.102 4.222 4.120 -0.000 0.000 0.291 14 V C 0.450 176.517 176.094 -0.045 0.000 1.039 14 V CA 0.490 62.756 62.300 -0.056 0.000 1.055 14 V CB 0.290 32.068 31.823 -0.076 0.000 0.969 14 V HN 0.178 nan 8.190 nan 0.000 0.482 15 Q N 2.126 121.899 119.800 -0.045 0.000 2.482 15 Q HA 0.765 5.105 4.340 -0.000 0.000 0.286 15 Q C -0.315 175.665 176.000 -0.035 0.000 1.007 15 Q CA -0.614 55.170 55.803 -0.033 0.000 0.801 15 Q CB 2.917 31.639 28.738 -0.026 0.000 1.455 15 Q HN 0.939 nan 8.270 nan 0.000 0.398 16 G N -0.021 108.763 108.800 -0.026 0.000 2.466 16 G HA2 0.523 4.483 3.960 -0.000 0.000 0.291 16 G HA3 0.523 4.483 3.960 -0.000 0.000 0.291 16 G C -1.586 173.297 174.900 -0.028 0.000 1.460 16 G CA -0.403 44.680 45.100 -0.029 0.000 0.791 16 G HN 0.307 nan 8.290 nan 0.000 0.505 17 T N 1.211 115.739 114.554 -0.044 0.000 2.879 17 T HA 0.584 4.934 4.350 -0.000 0.000 0.290 17 T C -0.486 174.125 174.700 -0.147 0.000 0.993 17 T CA -0.405 61.637 62.100 -0.096 0.000 0.975 17 T CB 1.131 69.948 68.868 -0.086 0.000 0.981 17 T HN 0.420 nan 8.240 nan 0.000 0.439 18 I N 3.602 124.055 120.570 -0.195 0.000 2.433 18 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 18 I C 0.074 175.924 176.117 -0.445 0.000 1.001 18 I CA -0.761 60.392 61.300 -0.246 0.000 1.119 18 I CB 1.557 39.488 38.000 -0.116 0.000 1.289 18 I HN 0.610 nan 8.210 nan 0.000 0.438 19 H N 5.548 124.453 119.070 -0.274 0.000 2.569 19 H HA 0.579 5.135 4.556 -0.000 0.000 0.357 19 H C -1.287 173.832 175.328 -0.348 0.000 1.153 19 H CA -0.323 55.636 56.048 -0.149 0.000 1.193 19 H CB 2.319 32.051 29.762 -0.051 0.000 1.602 19 H HN 0.282 nan 8.280 nan 0.000 0.523 20 F N 0.487 120.537 119.950 0.166 0.000 2.556 20 F HA 0.309 4.836 4.527 -0.000 0.000 0.314 20 F C 0.175 176.031 175.800 0.093 0.000 1.106 20 F CA -0.681 57.385 58.000 0.110 0.000 0.911 20 F CB 2.374 41.419 39.000 0.074 0.000 1.190 20 F HN 0.434 nan 8.300 nan 0.000 0.448 21 E N 1.456 121.799 120.200 0.239 0.000 2.290 21 E HA 0.719 5.069 4.350 -0.000 0.000 0.274 21 E C -1.419 175.257 176.600 0.126 0.000 0.889 21 E CA -0.923 55.569 56.400 0.152 0.000 0.760 21 E CB 1.860 31.618 29.700 0.097 0.000 1.206 21 E HN 0.777 nan 8.360 nan 0.000 0.419 22 A N 4.670 127.552 122.820 0.103 0.000 2.409 22 A HA 0.295 4.615 4.320 -0.000 0.000 0.267 22 A C -0.318 177.305 177.584 0.065 0.000 1.127 22 A CA 0.060 52.147 52.037 0.083 0.000 0.795 22 A CB 0.338 19.379 19.000 0.068 0.000 1.061 22 A HN 0.466 nan 8.150 nan 0.000 0.502 23 K N 3.119 123.556 120.400 0.061 0.000 2.604 23 K HA 0.494 4.814 4.320 -0.000 0.000 0.247 23 K C 0.701 177.326 176.600 0.042 0.000 0.956 23 K CA 0.388 56.702 56.287 0.046 0.000 0.896 23 K CB 0.815 33.342 32.500 0.044 0.000 1.131 23 K HN 1.601 nan 8.250 nan 0.000 0.440 24 G N 3.819 112.640 108.800 0.035 0.000 2.583 24 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.292 24 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.292 24 G C 0.067 174.990 174.900 0.039 0.000 1.203 24 G CA 0.625 45.745 45.100 0.032 0.000 0.987 24 G HN 0.810 nan 8.290 nan 0.000 0.554 25 D N 1.301 121.725 120.400 0.040 0.000 2.427 25 D HA 0.355 4.995 4.640 -0.000 0.000 0.224 25 D C 1.084 177.418 176.300 0.057 0.000 1.157 25 D CA 1.138 55.166 54.000 0.047 0.000 0.828 25 D CB -0.455 40.371 40.800 0.043 0.000 0.974 25 D HN 0.995 nan 8.370 nan 0.000 0.498 26 T N -3.434 111.155 114.554 0.059 0.000 2.888 26 T HA 0.672 5.022 4.350 -0.000 0.000 0.288 26 T C -0.474 174.277 174.700 0.085 0.000 1.063 26 T CA -0.853 61.288 62.100 0.069 0.000 1.010 26 T CB 1.876 70.780 68.868 0.059 0.000 1.214 26 T HN -0.147 nan 8.240 nan 0.000 0.533 27 V N 1.286 121.262 119.914 0.104 0.000 2.540 27 V HA 0.540 4.660 4.120 -0.000 0.000 0.302 27 V C -0.417 175.755 176.094 0.130 0.000 1.035 27 V CA -0.808 61.576 62.300 0.139 0.000 0.873 27 V CB 1.803 33.737 31.823 0.186 0.000 0.992 27 V HN 0.869 nan 8.190 nan 0.000 0.428 28 V N 5.816 125.800 119.914 0.117 0.000 2.370 28 V HA 0.407 4.527 4.120 -0.000 0.000 0.279 28 V C -0.143 175.990 176.094 0.065 0.000 1.029 28 V CA -0.428 61.919 62.300 0.079 0.000 0.870 28 V CB 1.723 33.579 31.823 0.054 0.000 0.984 28 V HN 0.619 nan 8.190 nan 0.000 0.451 29 V N 5.112 125.041 119.914 0.026 0.000 2.384 29 V HA 0.684 4.804 4.120 -0.000 0.000 0.287 29 V C 0.288 176.330 176.094 -0.087 0.000 1.020 29 V CA -0.283 61.959 62.300 -0.097 0.000 0.850 29 V CB 1.571 33.386 31.823 -0.014 0.000 0.987 29 V HN 1.030 nan 8.190 nan 0.000 0.436 30 T N 1.123 115.604 114.554 -0.121 0.000 2.887 30 T HA 1.000 5.350 4.350 -0.000 0.000 0.292 30 T C -0.023 174.645 174.700 -0.053 0.000 1.087 30 T CA -0.137 61.923 62.100 -0.065 0.000 1.009 30 T CB 2.291 71.146 68.868 -0.023 0.000 1.203 30 T HN 1.601 nan 8.240 nan 0.000 0.518 31 G N 0.271 109.054 108.800 -0.029 0.000 2.320 31 G HA2 0.475 4.435 3.960 -0.000 0.000 0.274 31 G HA3 0.475 4.435 3.960 -0.000 0.000 0.274 31 G C -0.786 174.081 174.900 -0.055 0.000 1.324 31 G CA 0.025 45.123 45.100 -0.004 0.000 0.957 31 G HN 2.118 nan 8.290 nan 0.000 0.481 32 S N -1.373 114.293 115.700 -0.057 0.000 2.547 32 S HA 0.800 5.270 4.470 -0.000 0.000 0.270 32 S C -1.182 173.372 174.600 -0.077 0.000 1.150 32 S CA -0.716 57.439 58.200 -0.076 0.000 0.850 32 S CB 1.825 64.996 63.200 -0.048 0.000 1.118 32 S HN 1.221 nan 8.310 nan 0.000 0.461 33 I N 2.212 122.724 120.570 -0.097 0.000 2.498 33 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 33 I C -0.046 176.020 176.117 -0.085 0.000 1.032 33 I CA -0.565 60.679 61.300 -0.093 0.000 1.073 33 I CB 2.590 40.512 38.000 -0.129 0.000 1.251 33 I HN 0.973 nan 8.210 nan 0.000 0.426 34 T N 0.267 114.779 114.554 -0.070 0.000 2.926 34 T HA 0.700 5.050 4.350 -0.000 0.000 0.289 34 T C 0.649 175.309 174.700 -0.066 0.000 1.054 34 T CA -0.138 61.926 62.100 -0.061 0.000 1.015 34 T CB 1.826 70.669 68.868 -0.041 0.000 1.167 34 T HN 1.117 nan 8.240 nan 0.000 0.526 35 G N 0.272 109.038 108.800 -0.055 0.000 2.136 35 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.242 35 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.242 35 G C -0.166 174.693 174.900 -0.069 0.000 0.989 35 G CA 0.173 45.243 45.100 -0.050 0.000 0.682 35 G HN 0.856 nan 8.290 nan 0.000 0.522 36 L N 1.226 122.389 121.223 -0.100 0.000 2.379 36 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 36 L C 1.511 178.370 176.870 -0.017 0.000 1.084 36 L CA -0.339 54.405 54.840 -0.159 0.000 0.802 36 L CB 1.277 43.152 42.059 -0.306 0.000 1.175 36 L HN 0.349 nan 8.230 nan 0.000 0.448 37 T N -1.673 112.933 114.554 0.087 0.000 2.918 37 T HA 0.128 4.478 4.350 -0.000 0.000 0.302 37 T C 0.005 174.837 174.700 0.219 0.000 1.045 37 T CA -0.777 61.415 62.100 0.154 0.000 1.114 37 T CB 1.008 69.973 68.868 0.163 0.000 0.965 37 T HN 0.653 nan 8.240 nan 0.000 0.540 38 E N 0.948 121.213 120.200 0.109 0.000 2.442 38 E HA 0.397 4.747 4.350 -0.000 0.000 0.262 38 E C 0.773 177.416 176.600 0.072 0.000 1.004 38 E CA 0.633 57.080 56.400 0.079 0.000 0.928 38 E CB -0.516 29.207 29.700 0.038 0.000 0.937 38 E HN 1.204 nan 8.360 nan 0.000 0.446 39 G N 3.304 112.134 108.800 0.052 0.000 2.409 39 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.421 39 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.421 39 G C -1.334 173.555 174.900 -0.019 0.000 1.259 39 G CA -0.356 44.736 45.100 -0.013 0.000 1.011 39 G HN 0.638 nan 8.290 nan 0.000 0.497 40 D N 0.980 121.308 120.400 -0.121 0.000 2.255 40 D HA 0.643 5.283 4.640 -0.000 0.000 0.249 40 D C 0.093 176.199 176.300 -0.323 0.000 1.078 40 D CA 0.333 54.269 54.000 -0.107 0.000 0.896 40 D CB 0.575 41.341 40.800 -0.056 0.000 1.194 40 D HN 0.438 nan 8.370 nan 0.000 0.429 41 H N 0.060 119.149 119.070 0.030 0.000 2.759 41 H HA 0.401 4.957 4.556 0.000 0.000 0.354 41 H C 0.337 175.716 175.328 0.085 0.000 1.074 41 H CA -0.817 55.270 56.048 0.064 0.000 1.226 41 H CB 1.849 31.639 29.762 0.046 0.000 1.648 41 H HN 0.435 nan 8.280 nan 0.000 0.529 42 G N 1.478 110.397 108.800 0.198 0.000 2.491 42 G HA2 0.234 4.194 3.960 -0.000 0.000 0.242 42 G HA3 0.234 4.194 3.960 -0.000 0.000 0.242 42 G C -1.045 173.870 174.900 0.025 0.000 1.266 42 G CA 0.058 45.192 45.100 0.056 0.000 0.844 42 G HN 0.369 nan 8.290 nan 0.000 0.571 43 F N 2.148 121.843 119.950 -0.425 0.000 2.659 43 F HA 0.515 5.042 4.527 -0.000 0.000 0.342 43 F C -0.422 175.233 175.800 -0.242 0.000 1.168 43 F CA -0.948 56.914 58.000 -0.229 0.000 1.003 43 F CB 1.060 40.026 39.000 -0.056 0.000 1.267 43 F HN 0.630 nan 8.300 nan 0.000 0.463 44 H N 2.575 121.611 119.070 -0.056 0.000 2.985 44 H HA 0.666 5.222 4.556 -0.000 0.000 0.360 44 H C -1.268 174.014 175.328 -0.077 0.000 1.221 44 H CA -1.496 54.473 56.048 -0.131 0.000 1.121 44 H CB 2.171 31.804 29.762 -0.215 0.000 1.854 44 H HN 0.221 nan 8.280 nan 0.000 0.551 45 V N 2.428 122.382 119.914 0.068 0.000 2.406 45 V HA 0.098 4.218 4.120 -0.000 0.000 0.272 45 V C 0.220 176.418 176.094 0.174 0.000 1.043 45 V CA -0.353 61.997 62.300 0.083 0.000 0.915 45 V CB 0.135 31.987 31.823 0.049 0.000 0.988 45 V HN 0.678 nan 8.190 nan 0.000 0.466 46 H N 2.845 121.948 119.070 0.055 0.000 2.488 46 H HA 0.197 4.753 4.556 -0.000 0.000 0.347 46 H C 0.711 176.001 175.328 -0.064 0.000 1.174 46 H CA -0.402 55.699 56.048 0.089 0.000 1.307 46 H CB 2.083 31.913 29.762 0.113 0.000 1.517 46 H HN 0.661 nan 8.280 nan 0.000 0.554 47 Q N 1.600 121.337 119.800 -0.104 0.000 2.084 47 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 47 Q C -0.404 175.243 176.000 -0.588 0.000 0.978 47 Q CA 1.391 56.934 55.803 -0.434 0.000 0.844 47 Q CB 0.266 28.543 28.738 -0.769 0.000 0.898 47 Q HN 0.318 nan 8.270 nan 0.000 0.426 48 F N -1.243 118.724 119.950 0.028 0.000 2.425 48 F HA 0.429 4.956 4.527 -0.000 0.000 0.331 48 F C 0.940 176.726 175.800 -0.024 0.000 1.085 48 F CA -0.914 57.081 58.000 -0.009 0.000 1.028 48 F CB 1.451 40.458 39.000 0.012 0.000 1.177 48 F HN -0.099 nan 8.300 nan 0.000 0.487 49 G N 0.945 109.833 108.800 0.146 0.000 3.882 49 G HA2 0.077 4.037 3.960 -0.000 0.000 0.283 49 G HA3 0.077 4.037 3.960 -0.000 0.000 0.283 49 G C -0.762 174.176 174.900 0.063 0.000 1.283 49 G CA -0.160 44.973 45.100 0.054 0.000 1.402 49 G HN 0.490 nan 8.290 nan 0.000 0.618 50 D N 0.395 120.857 120.400 0.103 0.000 2.392 50 D HA 0.093 4.733 4.640 -0.000 0.000 0.228 50 D C 0.185 176.509 176.300 0.040 0.000 1.074 50 D CA -0.495 53.538 54.000 0.055 0.000 0.838 50 D CB 0.621 41.447 40.800 0.043 0.000 1.067 50 D HN 0.228 nan 8.370 nan 0.000 0.511 51 N N 2.702 121.411 118.700 0.016 0.000 2.273 51 N HA -0.055 4.685 4.740 -0.000 0.000 0.231 51 N C 0.998 176.507 175.510 -0.000 0.000 1.134 51 N CA 0.044 53.097 53.050 0.006 0.000 0.856 51 N CB 0.525 39.012 38.487 -0.000 0.000 1.068 51 N HN 0.408 nan 8.380 nan 0.000 0.510 52 T N -1.933 112.619 114.554 -0.003 0.000 2.833 52 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 52 T C 1.095 175.792 174.700 -0.005 0.000 1.054 52 T CA 1.101 63.196 62.100 -0.008 0.000 1.135 52 T CB -0.055 68.805 68.868 -0.015 0.000 0.869 52 T HN 0.203 nan 8.240 nan 0.000 0.466 53 Q N 1.199 120.998 119.800 -0.001 0.000 2.354 53 Q HA 0.504 4.844 4.340 -0.000 0.000 0.372 53 Q C 0.984 176.984 176.000 0.001 0.000 0.923 53 Q CA -0.198 55.605 55.803 0.000 0.000 1.123 53 Q CB 0.671 29.411 28.738 0.003 0.000 1.298 53 Q HN 0.676 nan 8.270 nan 0.000 0.419 54 G N 0.151 108.949 108.800 -0.004 0.000 2.547 54 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.271 54 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.271 54 G C 0.733 175.625 174.900 -0.013 0.000 1.209 54 G CA -0.054 45.040 45.100 -0.010 0.000 0.959 54 G HN 0.463 nan 8.290 nan 0.000 0.563 55 c N 0.608 119.190 118.600 -0.029 0.000 2.514 55 c HA 0.226 4.796 4.570 -0.000 0.000 0.271 55 c C 3.073 177.144 174.090 -0.031 0.000 1.399 55 c CA 1.670 57.966 56.329 -0.055 0.000 1.765 55 c CB -1.407 41.044 42.510 -0.099 0.000 1.893 55 c HN 0.814 nan 8.230 nan 0.000 0.531 56 T N 1.559 116.113 114.554 -0.000 0.000 2.821 56 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 56 T C 1.873 176.610 174.700 0.061 0.000 1.046 56 T CA 1.927 64.046 62.100 0.031 0.000 1.139 56 T CB -0.318 68.567 68.868 0.028 0.000 0.871 56 T HN 0.742 nan 8.240 nan 0.000 0.454 57 S N 1.387 117.119 115.700 0.053 0.000 2.607 57 S HA 0.293 4.763 4.470 -0.000 0.000 0.224 57 S C 2.080 176.772 174.600 0.154 0.000 0.969 57 S CA 0.373 58.618 58.200 0.075 0.000 0.927 57 S CB -0.347 62.870 63.200 0.029 0.000 0.772 57 S HN 0.476 nan 8.310 nan 0.000 0.533 58 A N 1.442 124.353 122.820 0.152 0.000 2.168 58 A HA 0.486 4.806 4.320 -0.000 0.000 0.215 58 A C 1.614 179.399 177.584 0.335 0.000 1.152 58 A CA 0.690 52.853 52.037 0.210 0.000 0.716 58 A CB -1.265 17.784 19.000 0.081 0.000 0.794 58 A HN 1.407 nan 8.150 nan 0.000 0.465 59 G N -0.955 108.053 108.800 0.347 0.000 2.642 59 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.231 59 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.231 59 G C -2.643 172.416 174.900 0.265 0.000 1.338 59 G CA -0.171 45.131 45.100 0.336 0.000 0.883 59 G HN 0.510 nan 8.290 nan 0.000 0.570 60 P HA 0.373 nan 4.420 nan 0.000 0.297 60 P C -0.091 177.015 177.300 -0.323 0.000 1.307 60 P CA -0.610 62.405 63.100 -0.142 0.000 0.773 60 P CB 0.355 31.939 31.700 -0.193 0.000 1.265 61 H N -1.345 117.396 119.070 -0.549 0.000 2.871 61 H HA 0.023 4.579 4.556 -0.000 0.000 0.355 61 H C -0.040 175.095 175.328 -0.321 0.000 1.092 61 H CA -0.551 55.180 56.048 -0.528 0.000 1.420 61 H CB -0.045 29.471 29.762 -0.410 0.000 1.400 61 H HN 0.266 nan 8.280 nan 0.000 0.604 62 F N 3.177 123.018 119.950 -0.182 0.000 2.533 62 F HA 0.035 4.562 4.527 0.000 0.000 0.378 62 F C 0.075 175.777 175.800 -0.163 0.000 1.070 62 F CA -0.693 57.198 58.000 -0.182 0.000 1.172 62 F CB -0.161 38.766 39.000 -0.122 0.000 1.085 62 F HN 0.466 nan 8.300 nan 0.000 0.552 63 N N 8.179 126.617 118.700 -0.438 0.000 2.711 63 N HA 0.320 5.060 4.740 -0.000 0.000 0.263 63 N C -2.090 173.199 175.510 -0.368 0.000 1.667 63 N CA -1.620 51.174 53.050 -0.426 0.000 0.785 63 N CB 0.606 38.856 38.487 -0.395 0.000 1.231 63 N HN 0.249 nan 8.380 nan 0.000 0.503 64 P HA -0.068 nan 4.420 nan 0.000 0.222 64 P C 0.817 178.048 177.300 -0.114 0.000 1.147 64 P CA 0.805 63.763 63.100 -0.236 0.000 0.790 64 P CB 0.557 32.174 31.700 -0.138 0.000 0.780 65 L N -0.840 120.289 121.223 -0.157 0.000 2.611 65 L HA 0.138 4.478 4.340 -0.000 0.000 0.229 65 L C 0.337 177.174 176.870 -0.056 0.000 1.137 65 L CA -0.068 54.721 54.840 -0.085 0.000 0.901 65 L CB -0.677 41.310 42.059 -0.119 0.000 1.098 65 L HN -0.137 nan 8.230 nan 0.000 0.456 66 S N 0.798 116.467 115.700 -0.053 0.000 3.550 66 S HA -0.178 4.292 4.470 -0.000 0.000 0.372 66 S C 0.248 174.852 174.600 0.007 0.000 0.966 66 S CA 0.972 59.160 58.200 -0.019 0.000 1.229 66 S CB -1.253 61.938 63.200 -0.015 0.000 0.917 66 S HN 0.477 nan 8.310 nan 0.000 0.496 67 K N 0.372 120.796 120.400 0.040 0.000 2.245 67 K HA 0.503 4.823 4.320 -0.000 0.000 0.234 67 K C 0.368 177.014 176.600 0.078 0.000 1.021 67 K CA -1.003 55.299 56.287 0.024 0.000 0.898 67 K CB 1.145 33.627 32.500 -0.030 0.000 1.163 67 K HN 0.087 nan 8.250 nan 0.000 0.459 68 K N 0.658 121.028 120.400 -0.050 0.000 2.109 68 K HA 0.127 4.447 4.320 -0.000 0.000 0.243 68 K C -0.304 176.001 176.600 -0.493 0.000 1.006 68 K CA -0.573 55.648 56.287 -0.109 0.000 0.917 68 K CB 0.586 33.045 32.500 -0.068 0.000 1.081 68 K HN 0.479 nan 8.250 nan 0.000 0.468 69 H N -0.627 118.055 119.070 -0.647 0.000 2.848 69 H HA 0.250 4.806 4.556 -0.000 0.000 0.341 69 H C -0.072 175.058 175.328 -0.331 0.000 1.060 69 H CA 1.013 56.649 56.048 -0.686 0.000 1.444 69 H CB 0.507 30.094 29.762 -0.291 0.000 1.446 69 H HN 0.661 nan 8.280 nan 0.000 0.583 70 G N 1.983 110.249 108.800 -0.890 0.000 2.749 70 G HA2 0.503 4.463 3.960 -0.000 0.000 0.300 70 G HA3 0.503 4.463 3.960 -0.000 0.000 0.300 70 G C -0.468 174.135 174.900 -0.494 0.000 1.352 70 G CA -0.513 44.279 45.100 -0.513 0.000 0.789 70 G HN 0.884 nan 8.290 nan 0.000 0.509 71 G N -0.897 107.764 108.800 -0.233 0.000 2.502 71 G HA2 0.567 4.527 3.960 -0.000 0.000 0.305 71 G HA3 0.567 4.527 3.960 -0.000 0.000 0.305 71 G C -1.071 173.769 174.900 -0.101 0.000 1.190 71 G CA -1.017 44.011 45.100 -0.121 0.000 0.933 71 G HN 0.323 nan 8.290 nan 0.000 0.503 72 P HA -0.072 nan 4.420 nan 0.000 0.218 72 P C 1.056 178.338 177.300 -0.030 0.000 1.148 72 P CA 1.206 64.293 63.100 -0.022 0.000 0.822 72 P CB 0.268 31.983 31.700 0.025 0.000 0.784 73 K N -0.851 119.532 120.400 -0.028 0.000 2.444 73 K HA 0.054 4.374 4.320 -0.000 0.000 0.193 73 K C 0.449 177.024 176.600 -0.041 0.000 1.024 73 K CA 0.189 56.461 56.287 -0.026 0.000 1.077 73 K CB -0.152 32.338 32.500 -0.016 0.000 0.833 73 K HN 0.200 nan 8.250 nan 0.000 0.517 74 D N 0.913 121.275 120.400 -0.063 0.000 2.313 74 D HA 0.034 4.674 4.640 -0.000 0.000 0.247 74 D C 0.741 176.994 176.300 -0.078 0.000 1.094 74 D CA -0.047 53.909 54.000 -0.073 0.000 0.925 74 D CB 1.224 41.963 40.800 -0.102 0.000 1.188 74 D HN -0.002 nan 8.370 nan 0.000 0.430 75 E N 0.086 120.245 120.200 -0.069 0.000 2.112 75 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 75 E C 0.091 176.640 176.600 -0.086 0.000 0.979 75 E CA 0.584 56.943 56.400 -0.067 0.000 0.814 75 E CB 0.294 29.964 29.700 -0.050 0.000 0.762 75 E HN 0.294 nan 8.360 nan 0.000 0.460 76 E N 1.328 121.471 120.200 -0.095 0.000 1.936 76 E HA 0.064 4.414 4.350 -0.000 0.000 0.267 76 E C -0.785 175.710 176.600 -0.176 0.000 1.076 76 E CA -0.210 56.121 56.400 -0.115 0.000 0.870 76 E CB -0.031 29.611 29.700 -0.095 0.000 1.093 76 E HN 0.084 nan 8.360 nan 0.000 0.411 77 R N 1.825 122.211 120.500 -0.190 0.000 2.734 77 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 77 R C -0.846 175.331 176.300 -0.204 0.000 1.021 77 R CA -0.942 54.992 56.100 -0.276 0.000 0.893 77 R CB 0.737 30.901 30.300 -0.226 0.000 1.244 77 R HN 0.332 nan 8.270 nan 0.000 0.464 78 H N -0.251 118.726 119.070 -0.155 0.000 2.615 78 H HA 0.111 4.667 4.556 0.000 0.000 0.363 78 H C 1.065 176.278 175.328 -0.192 0.000 1.148 78 H CA -0.667 55.291 56.048 -0.150 0.000 1.401 78 H CB 1.732 31.463 29.762 -0.052 0.000 1.461 78 H HN 0.268 nan 8.280 nan 0.000 0.588 79 V N 2.228 122.049 119.914 -0.155 0.000 2.392 79 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 79 V C 2.268 178.343 176.094 -0.031 0.000 1.059 79 V CA 2.327 64.503 62.300 -0.207 0.000 1.051 79 V CB -0.676 30.873 31.823 -0.458 0.000 0.658 79 V HN 1.065 nan 8.190 nan 0.000 0.455 80 G N -0.607 108.216 108.800 0.037 0.000 2.848 80 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.208 80 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.208 80 G C 0.173 175.075 174.900 0.003 0.000 1.152 80 G CA -0.056 45.089 45.100 0.075 0.000 0.789 80 G HN 0.460 nan 8.290 nan 0.000 0.531 81 D N 0.762 121.158 120.400 -0.007 0.000 2.402 81 D HA 0.198 4.838 4.640 -0.000 0.000 0.235 81 D C 1.047 177.395 176.300 0.079 0.000 1.226 81 D CA 0.007 54.011 54.000 0.007 0.000 0.918 81 D CB 1.211 41.921 40.800 -0.151 0.000 1.043 81 D HN 0.122 nan 8.370 nan 0.000 0.506 82 L N 1.347 122.679 121.223 0.182 0.000 2.700 82 L HA 0.244 4.584 4.340 -0.000 0.000 0.234 82 L C 1.526 178.531 176.870 0.225 0.000 1.156 82 L CA -0.228 54.723 54.840 0.185 0.000 0.946 82 L CB -0.197 41.988 42.059 0.209 0.000 1.216 82 L HN 0.554 nan 8.230 nan 0.000 0.493 83 G N 0.901 109.839 108.800 0.231 0.000 2.498 83 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.251 83 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.251 83 G C -0.300 174.721 174.900 0.200 0.000 1.170 83 G CA -0.429 44.787 45.100 0.194 0.000 0.944 83 G HN 0.273 nan 8.290 nan 0.000 0.567 84 N N -0.125 118.659 118.700 0.139 0.000 2.265 84 N HA 0.628 5.368 4.740 -0.000 0.000 0.300 84 N C -0.143 175.390 175.510 0.038 0.000 1.148 84 N CA 0.259 53.373 53.050 0.106 0.000 0.772 84 N CB 2.351 40.879 38.487 0.068 0.000 1.434 84 N HN 1.279 nan 8.380 nan 0.000 0.481 85 V N -1.420 118.490 119.914 -0.007 0.000 2.732 85 V HA 0.731 4.851 4.120 -0.000 0.000 0.310 85 V C -0.008 176.077 176.094 -0.015 0.000 1.053 85 V CA -0.424 61.803 62.300 -0.123 0.000 0.957 85 V CB 1.598 33.198 31.823 -0.372 0.000 1.018 85 V HN 0.568 nan 8.190 nan 0.000 0.452 86 T N 3.342 117.882 114.554 -0.023 0.000 2.791 86 T HA 0.753 5.103 4.350 -0.000 0.000 0.288 86 T C 0.080 174.795 174.700 0.024 0.000 0.999 86 T CA 0.087 62.201 62.100 0.022 0.000 0.952 86 T CB 1.146 70.014 68.868 -0.001 0.000 0.938 86 T HN 1.315 nan 8.240 nan 0.000 0.444 87 A N 3.506 126.376 122.820 0.082 0.000 2.327 87 A HA 0.620 4.940 4.320 -0.000 0.000 0.283 87 A C 0.437 178.040 177.584 0.033 0.000 1.127 87 A CA -0.830 51.232 52.037 0.042 0.000 0.810 87 A CB 0.262 19.308 19.000 0.076 0.000 1.066 87 A HN 0.861 nan 8.150 nan 0.000 0.492 88 D N 1.064 121.469 120.400 0.009 0.000 2.440 88 D HA 0.080 4.720 4.640 -0.000 0.000 0.269 88 D C 0.903 177.210 176.300 0.011 0.000 1.249 88 D CA -0.338 53.666 54.000 0.006 0.000 1.055 88 D CB 0.350 41.148 40.800 -0.004 0.000 1.104 88 D HN 0.443 nan 8.370 nan 0.000 0.561 89 K N -1.049 119.356 120.400 0.007 0.000 2.211 89 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 89 K C 1.141 177.745 176.600 0.006 0.000 1.047 89 K CA 1.021 57.312 56.287 0.008 0.000 0.935 89 K CB -0.048 32.455 32.500 0.005 0.000 0.728 89 K HN 0.296 nan 8.250 nan 0.000 0.452 90 N N -0.404 118.297 118.700 0.001 0.000 2.461 90 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 90 N C 0.620 176.126 175.510 -0.006 0.000 1.134 90 N CA 1.061 54.109 53.050 -0.003 0.000 0.878 90 N CB 0.936 39.419 38.487 -0.007 0.000 0.972 90 N HN 0.421 nan 8.380 nan 0.000 0.456 91 G N 0.460 109.258 108.800 -0.002 0.000 2.136 91 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 91 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 91 G C -0.180 174.701 174.900 -0.032 0.000 0.989 91 G CA 0.014 45.108 45.100 -0.011 0.000 0.682 91 G HN 0.173 nan 8.290 nan 0.000 0.522 92 V N 0.556 120.453 119.914 -0.028 0.000 2.398 92 V HA 0.806 4.926 4.120 -0.000 0.000 0.286 92 V C 0.568 176.633 176.094 -0.047 0.000 1.026 92 V CA -0.199 62.076 62.300 -0.042 0.000 0.868 92 V CB 1.595 33.399 31.823 -0.033 0.000 0.982 92 V HN 1.152 nan 8.190 nan 0.000 0.443 93 A N 6.175 128.951 122.820 -0.074 0.000 2.318 93 A HA 0.818 5.138 4.320 -0.000 0.000 0.324 93 A C -0.726 176.796 177.584 -0.104 0.000 1.170 93 A CA -0.539 51.446 52.037 -0.087 0.000 0.810 93 A CB 0.650 19.578 19.000 -0.119 0.000 1.198 93 A HN 0.586 nan 8.150 nan 0.000 0.484 94 I N 3.087 123.603 120.570 -0.092 0.000 2.331 94 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 94 I C -0.013 176.030 176.117 -0.123 0.000 0.998 94 I CA -0.610 60.637 61.300 -0.088 0.000 1.267 94 I CB 1.168 39.132 38.000 -0.059 0.000 1.386 94 I HN 0.305 nan 8.210 nan 0.000 0.476 95 V N 5.973 125.798 119.914 -0.149 0.000 2.427 95 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 95 V C -0.350 175.680 176.094 -0.107 0.000 1.034 95 V CA -0.411 61.774 62.300 -0.192 0.000 0.893 95 V CB 1.778 33.428 31.823 -0.289 0.000 0.982 95 V HN 0.727 nan 8.190 nan 0.000 0.452 96 D N 4.231 124.584 120.400 -0.078 0.000 2.411 96 D HA 0.461 5.101 4.640 -0.000 0.000 0.239 96 D C -1.029 175.264 176.300 -0.013 0.000 1.307 96 D CA -0.090 53.887 54.000 -0.039 0.000 0.930 96 D CB 0.545 41.326 40.800 -0.032 0.000 1.395 96 D HN 0.415 nan 8.370 nan 0.000 0.536 97 I N 2.055 122.631 120.570 0.011 0.000 2.569 97 I HA 0.495 4.665 4.170 -0.000 0.000 0.296 97 I C -0.484 175.667 176.117 0.056 0.000 1.028 97 I CA -1.242 60.087 61.300 0.047 0.000 1.082 97 I CB 2.370 40.432 38.000 0.103 0.000 1.264 97 I HN -0.016 nan 8.210 nan 0.000 0.429 98 V N 4.028 123.974 119.914 0.054 0.000 2.448 98 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 98 V C -0.970 175.163 176.094 0.065 0.000 1.025 98 V CA -0.369 61.965 62.300 0.056 0.000 0.859 98 V CB 1.778 33.626 31.823 0.041 0.000 0.988 98 V HN 0.721 nan 8.190 nan 0.000 0.431 99 D N 5.146 125.594 120.400 0.079 0.000 2.879 99 D HA 0.557 5.197 4.640 -0.000 0.000 0.236 99 D C -2.093 174.249 176.300 0.069 0.000 1.171 99 D CA -1.382 52.661 54.000 0.072 0.000 0.868 99 D CB 3.439 44.293 40.800 0.089 0.000 1.598 99 D HN 0.282 nan 8.370 nan 0.000 0.497 100 P HA 0.056 nan 4.420 nan 0.000 0.257 100 P C 0.877 178.206 177.300 0.047 0.000 1.241 100 P CA -0.067 63.062 63.100 0.049 0.000 0.816 100 P CB 0.731 32.450 31.700 0.032 0.000 1.150 101 L N 0.621 121.859 121.223 0.024 0.000 2.221 101 L HA 0.245 4.585 4.340 -0.000 0.000 0.202 101 L C 1.387 178.276 176.870 0.031 0.000 1.074 101 L CA 0.379 55.206 54.840 -0.022 0.000 0.795 101 L CB -0.840 41.158 42.059 -0.101 0.000 0.960 101 L HN -0.160 nan 8.230 nan 0.000 0.458 102 I N -1.831 118.783 120.570 0.074 0.000 2.938 102 I HA 0.372 4.542 4.170 -0.000 0.000 0.285 102 I C 0.427 176.639 176.117 0.157 0.000 1.182 102 I CA 0.033 61.417 61.300 0.139 0.000 1.388 102 I CB 0.615 38.699 38.000 0.140 0.000 1.390 102 I HN 0.131 nan 8.210 nan 0.000 0.600 103 S N 3.321 119.122 115.700 0.168 0.000 2.638 103 S HA 0.551 5.021 4.470 -0.000 0.000 0.274 103 S C -0.112 174.527 174.600 0.064 0.000 1.157 103 S CA -0.935 57.341 58.200 0.128 0.000 0.826 103 S CB 1.648 64.941 63.200 0.155 0.000 1.139 103 S HN 0.730 nan 8.310 nan 0.000 0.474 104 L N 2.204 123.451 121.223 0.039 0.000 2.667 104 L HA 0.382 4.722 4.340 -0.000 0.000 0.232 104 L C 0.264 177.131 176.870 -0.006 0.000 1.138 104 L CA -0.010 54.826 54.840 -0.007 0.000 0.921 104 L CB 0.101 42.164 42.059 0.007 0.000 1.180 104 L HN 0.756 nan 8.230 nan 0.000 0.487 105 S N -1.980 113.728 115.700 0.013 0.000 2.611 105 S HA 0.783 5.253 4.470 -0.000 0.000 0.268 105 S C -0.113 174.486 174.600 -0.003 0.000 1.156 105 S CA -0.206 57.994 58.200 0.000 0.000 0.817 105 S CB 1.937 65.138 63.200 0.001 0.000 1.122 105 S HN 0.313 nan 8.310 nan 0.000 0.466 106 G N 1.223 110.009 108.800 -0.023 0.000 2.642 106 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.231 106 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.231 106 G C 0.369 175.223 174.900 -0.076 0.000 1.338 106 G CA 0.509 45.574 45.100 -0.058 0.000 0.883 106 G HN 1.007 nan 8.290 nan 0.000 0.570 107 E N -1.278 118.808 120.200 -0.190 0.000 2.085 107 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 107 E C 1.554 178.119 176.600 -0.059 0.000 0.994 107 E CA 1.782 58.037 56.400 -0.241 0.000 0.801 107 E CB -0.144 29.177 29.700 -0.631 0.000 0.743 107 E HN 0.461 nan 8.360 nan 0.000 0.453 108 Y N 0.114 120.490 120.300 0.126 0.000 2.537 108 Y HA 0.208 4.758 4.550 -0.000 0.000 0.303 108 Y C 0.589 176.633 175.900 0.239 0.000 1.176 108 Y CA -0.469 57.768 58.100 0.228 0.000 1.273 108 Y CB -0.309 38.219 38.460 0.114 0.000 1.110 108 Y HN -0.173 nan 8.280 nan 0.000 0.518 109 S N 1.423 117.247 115.700 0.206 0.000 2.549 109 S HA 0.105 4.575 4.470 -0.000 0.000 0.286 109 S C 1.260 175.814 174.600 -0.078 0.000 1.314 109 S CA -0.366 57.866 58.200 0.053 0.000 1.062 109 S CB 0.129 63.322 63.200 -0.012 0.000 0.865 109 S HN 0.500 nan 8.310 nan 0.000 0.498 110 I N 2.907 123.391 120.570 -0.144 0.000 3.956 110 I HA 0.373 4.543 4.170 -0.000 0.000 0.333 110 I C -0.242 175.693 176.117 -0.303 0.000 1.302 110 I CA -0.595 60.526 61.300 -0.298 0.000 1.122 110 I CB 0.019 37.867 38.000 -0.253 0.000 1.013 110 I HN 0.354 nan 8.210 nan 0.000 0.405 111 I N 3.615 124.048 120.570 -0.228 0.000 2.710 111 I HA 0.135 4.305 4.170 -0.000 0.000 0.286 111 I C 1.598 177.615 176.117 -0.168 0.000 1.181 111 I CA 1.084 62.268 61.300 -0.193 0.000 1.430 111 I CB -0.303 37.623 38.000 -0.124 0.000 1.367 111 I HN 0.598 nan 8.210 nan 0.000 0.577 112 G N 5.991 114.707 108.800 -0.141 0.000 2.179 112 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 112 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 112 G C 0.664 175.493 174.900 -0.117 0.000 0.977 112 G CA -0.001 45.037 45.100 -0.103 0.000 0.641 112 G HN 0.588 nan 8.290 nan 0.000 0.533 113 R N -0.616 119.775 120.500 -0.181 0.000 2.867 113 R HA 0.716 5.056 4.340 -0.000 0.000 0.227 113 R C -0.488 175.743 176.300 -0.115 0.000 1.372 113 R CA -0.260 55.729 56.100 -0.186 0.000 1.083 113 R CB 0.614 30.696 30.300 -0.364 0.000 1.596 113 R HN 0.119 nan 8.270 nan 0.000 0.522 114 T N 1.346 115.859 114.554 -0.069 0.000 2.792 114 T HA 0.323 4.673 4.350 -0.000 0.000 0.280 114 T C -0.719 173.975 174.700 -0.011 0.000 0.990 114 T CA -0.578 61.507 62.100 -0.025 0.000 0.960 114 T CB 1.306 70.178 68.868 0.007 0.000 0.939 114 T HN 0.221 nan 8.240 nan 0.000 0.439 115 M N 4.349 123.933 119.600 -0.026 0.000 2.188 115 M HA 0.545 5.025 4.480 -0.000 0.000 0.357 115 M C -1.249 175.004 176.300 -0.079 0.000 1.204 115 M CA -0.356 54.911 55.300 -0.054 0.000 1.095 115 M CB 0.532 33.146 32.600 0.023 0.000 1.604 115 M HN 0.372 nan 8.290 nan 0.000 0.464 116 V N 5.267 125.110 119.914 -0.118 0.000 2.656 116 V HA 0.615 4.735 4.120 -0.000 0.000 0.307 116 V C -1.238 174.786 176.094 -0.117 0.000 1.051 116 V CA -0.935 61.253 62.300 -0.187 0.000 0.893 116 V CB 2.109 33.687 31.823 -0.409 0.000 0.999 116 V HN 0.627 nan 8.190 nan 0.000 0.426 117 V N 4.953 124.815 119.914 -0.087 0.000 2.417 117 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 117 V C -0.425 175.601 176.094 -0.113 0.000 1.024 117 V CA -0.185 62.145 62.300 0.049 0.000 0.861 117 V CB 1.284 33.173 31.823 0.111 0.000 0.985 117 V HN 0.903 nan 8.190 nan 0.000 0.436 118 H N 3.545 122.686 119.070 0.119 0.000 2.544 118 H HA 0.317 4.873 4.556 0.000 0.000 0.342 118 H C 0.607 176.079 175.328 0.240 0.000 1.185 118 H CA 0.016 56.153 56.048 0.147 0.000 1.264 118 H CB 2.104 31.965 29.762 0.165 0.000 1.607 118 H HN 0.838 nan 8.280 nan 0.000 0.550 119 E N 1.033 121.437 120.200 0.340 0.000 2.106 119 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 119 E C -0.346 176.402 176.600 0.247 0.000 0.984 119 E CA 1.052 57.631 56.400 0.298 0.000 0.806 119 E CB 0.394 30.206 29.700 0.187 0.000 0.750 119 E HN 0.401 nan 8.360 nan 0.000 0.458 120 K N 0.304 120.803 120.400 0.164 0.000 2.313 120 K HA 0.403 4.723 4.320 -0.000 0.000 0.235 120 K C -2.671 173.924 176.600 -0.009 0.000 1.035 120 K CA -2.429 53.866 56.287 0.013 0.000 0.868 120 K CB 1.468 33.986 32.500 0.031 0.000 1.232 120 K HN -0.155 nan 8.250 nan 0.000 0.459 121 P HA -0.055 nan 4.420 nan 0.000 0.269 121 P C -1.051 176.275 177.300 0.045 0.000 1.209 121 P CA 0.007 63.091 63.100 -0.027 0.000 0.776 121 P CB 0.393 32.068 31.700 -0.042 0.000 0.876 122 D N 1.558 122.017 120.400 0.099 0.000 2.225 122 D HA 0.025 4.665 4.640 -0.000 0.000 0.248 122 D C 0.405 176.787 176.300 0.136 0.000 1.096 122 D CA -0.314 53.787 54.000 0.170 0.000 0.863 122 D CB 0.581 41.578 40.800 0.328 0.000 1.156 122 D HN 0.301 nan 8.370 nan 0.000 0.450 123 D N 3.693 124.164 120.400 0.118 0.000 2.349 123 D HA -0.057 4.583 4.640 -0.000 0.000 0.224 123 D C 1.142 177.501 176.300 0.099 0.000 1.029 123 D CA -0.045 54.007 54.000 0.085 0.000 0.879 123 D CB -0.561 40.270 40.800 0.052 0.000 0.906 123 D HN 0.559 nan 8.370 nan 0.000 0.528 124 L N -1.478 119.843 121.223 0.163 0.000 4.040 124 L HA -0.224 4.116 4.340 -0.000 0.000 0.410 124 L C 1.357 178.244 176.870 0.029 0.000 1.187 124 L CA 0.164 55.048 54.840 0.073 0.000 0.956 124 L CB -2.170 39.901 42.059 0.020 0.000 2.022 124 L HN 0.413 nan 8.230 nan 0.000 0.897 125 G N -0.306 108.586 108.800 0.155 0.000 2.179 125 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 125 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 125 G C 0.594 175.514 174.900 0.033 0.000 0.977 125 G CA 0.535 45.689 45.100 0.090 0.000 0.641 125 G HN 0.511 nan 8.290 nan 0.000 0.533 126 R N 0.209 120.727 120.500 0.030 0.000 2.633 126 R HA 0.374 4.714 4.340 -0.000 0.000 0.348 126 R C 2.135 178.445 176.300 0.016 0.000 1.100 126 R CA 0.422 56.530 56.100 0.014 0.000 1.068 126 R CB 0.341 30.646 30.300 0.008 0.000 1.351 126 R HN 0.263 nan 8.270 nan 0.000 0.575 127 G N -0.443 108.369 108.800 0.021 0.000 2.712 127 G HA2 0.103 4.063 3.960 -0.000 0.000 0.212 127 G HA3 0.103 4.063 3.960 -0.000 0.000 0.212 127 G C 1.102 176.006 174.900 0.007 0.000 1.142 127 G CA 0.583 45.691 45.100 0.014 0.000 0.789 127 G HN 0.445 nan 8.290 nan 0.000 0.535 128 G N 0.227 109.030 108.800 0.006 0.000 2.284 128 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.247 128 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.247 128 G C 0.493 175.393 174.900 0.001 0.000 1.012 128 G CA 0.582 45.683 45.100 0.002 0.000 0.618 128 G HN 0.977 nan 8.290 nan 0.000 0.521 129 N N 0.114 118.814 118.700 0.000 0.000 2.604 129 N HA 0.526 5.266 4.740 -0.000 0.000 0.297 129 N C 0.844 176.352 175.510 -0.004 0.000 1.266 129 N CA -0.131 52.918 53.050 -0.002 0.000 0.961 129 N CB 0.540 39.025 38.487 -0.003 0.000 1.166 129 N HN 0.173 nan 8.380 nan 0.000 0.601 130 E N -0.832 119.364 120.200 -0.006 0.000 2.107 130 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 130 E C 0.846 177.437 176.600 -0.016 0.000 0.982 130 E CA 0.772 57.167 56.400 -0.008 0.000 0.809 130 E CB 0.089 29.785 29.700 -0.008 0.000 0.756 130 E HN 0.639 nan 8.360 nan 0.000 0.459 131 E N 0.472 120.659 120.200 -0.022 0.000 2.110 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 131 E C 1.911 178.476 176.600 -0.058 0.000 0.988 131 E CA 1.226 57.600 56.400 -0.042 0.000 0.804 131 E CB -0.415 29.263 29.700 -0.036 0.000 0.745 131 E HN 0.107 nan 8.360 nan 0.000 0.458 132 S N -0.841 114.841 115.700 -0.029 0.000 2.374 132 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 132 S C 1.961 176.576 174.600 0.024 0.000 1.037 132 S CA 2.310 60.506 58.200 -0.007 0.000 1.024 132 S CB -0.788 62.421 63.200 0.015 0.000 0.861 132 S HN 0.591 nan 8.310 nan 0.000 0.456 133 T N -2.011 112.554 114.554 0.018 0.000 3.160 133 T HA 0.238 4.588 4.350 -0.000 0.000 0.257 133 T C 1.328 176.055 174.700 0.045 0.000 1.147 133 T CA 0.414 62.536 62.100 0.037 0.000 1.064 133 T CB -0.048 68.825 68.868 0.010 0.000 0.949 133 T HN 0.456 nan 8.240 nan 0.000 0.526 134 K N 0.688 121.077 120.400 -0.018 0.000 2.312 134 K HA 0.128 4.448 4.320 -0.000 0.000 0.206 134 K C 2.169 178.645 176.600 -0.208 0.000 1.121 134 K CA 1.039 57.311 56.287 -0.025 0.000 0.923 134 K CB 0.469 32.926 32.500 -0.071 0.000 1.162 134 K HN 0.420 nan 8.250 nan 0.000 0.478 135 T N -3.230 111.090 114.554 -0.389 0.000 3.043 135 T HA 0.234 4.584 4.350 -0.000 0.000 0.272 135 T C 1.233 175.470 174.700 -0.772 0.000 0.990 135 T CA 0.470 62.210 62.100 -0.598 0.000 0.897 135 T CB 1.031 69.707 68.868 -0.319 0.000 1.111 135 T HN 0.317 nan 8.240 nan 0.000 0.529 136 G N 2.539 110.963 108.800 -0.627 0.000 2.148 136 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.254 136 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.254 136 G C 0.420 175.276 174.900 -0.074 0.000 0.981 136 G CA 0.109 45.096 45.100 -0.187 0.000 0.670 136 G HN 0.650 nan 8.290 nan 0.000 0.528 137 N N -1.998 116.640 118.700 -0.103 0.000 2.725 137 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 137 N C 1.461 176.956 175.510 -0.025 0.000 1.103 137 N CA 1.481 54.503 53.050 -0.048 0.000 0.707 137 N CB -1.328 37.149 38.487 -0.017 0.000 1.043 137 N HN 1.561 nan 8.380 nan 0.000 0.553 138 A N -0.075 122.710 122.820 -0.059 0.000 2.209 138 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 138 A C 1.549 179.164 177.584 0.051 0.000 1.158 138 A CA 1.783 53.796 52.037 -0.041 0.000 0.742 138 A CB -0.228 18.692 19.000 -0.134 0.000 0.790 138 A HN 1.241 nan 8.150 nan 0.000 0.472 139 G N -0.692 108.143 108.800 0.059 0.000 2.642 139 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.231 139 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.231 139 G C 0.310 175.380 174.900 0.283 0.000 1.338 139 G CA 0.257 45.440 45.100 0.140 0.000 0.883 139 G HN 1.762 nan 8.290 nan 0.000 0.570 140 S N -0.454 115.378 115.700 0.219 0.000 2.589 140 S HA 0.502 4.972 4.470 -0.000 0.000 0.265 140 S C 0.596 175.296 174.600 0.168 0.000 1.342 140 S CA 0.546 58.858 58.200 0.187 0.000 1.005 140 S CB 0.697 63.958 63.200 0.101 0.000 0.909 140 S HN 0.817 nan 8.310 nan 0.000 0.555 141 R N 2.090 122.602 120.500 0.021 0.000 2.205 141 R HA 0.326 4.666 4.340 -0.000 0.000 0.342 141 R C 0.661 176.903 176.300 -0.097 0.000 1.058 141 R CA -0.293 55.705 56.100 -0.170 0.000 0.904 141 R CB 0.313 30.498 30.300 -0.191 0.000 1.089 141 R HN 0.651 nan 8.270 nan 0.000 0.471 142 L N 1.475 122.640 121.223 -0.097 0.000 2.095 142 L HA 0.119 4.459 4.340 -0.000 0.000 0.204 142 L C 0.869 177.699 176.870 -0.067 0.000 1.080 142 L CA 0.780 55.587 54.840 -0.055 0.000 0.759 142 L CB -0.015 42.016 42.059 -0.046 0.000 0.914 142 L HN 0.630 nan 8.230 nan 0.000 0.439 143 A N -1.250 121.518 122.820 -0.088 0.000 2.604 143 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 143 A C -1.131 176.406 177.584 -0.079 0.000 1.067 143 A CA -0.576 51.421 52.037 -0.066 0.000 0.683 143 A CB 1.231 20.202 19.000 -0.047 0.000 1.281 143 A HN 0.256 nan 8.150 nan 0.000 0.407 144 c N -0.891 117.673 118.600 -0.061 0.000 3.321 144 c HA 1.062 5.632 4.570 -0.000 0.000 0.329 144 c C 0.099 174.171 174.090 -0.030 0.000 1.394 144 c CA -0.128 56.164 56.329 -0.062 0.000 1.291 144 c CB 1.225 43.675 42.510 -0.101 0.000 1.606 144 c HN 2.440 nan 8.230 nan 0.000 0.463 145 G N -0.224 108.565 108.800 -0.019 0.000 2.673 145 G HA2 0.615 4.575 3.960 -0.000 0.000 0.292 145 G HA3 0.615 4.575 3.960 -0.000 0.000 0.292 145 G C -1.614 173.281 174.900 -0.008 0.000 1.450 145 G CA -0.496 44.600 45.100 -0.007 0.000 0.837 145 G HN 1.235 nan 8.290 nan 0.000 0.505 146 V N 1.284 121.191 119.914 -0.011 0.000 2.583 146 V HA 0.280 4.400 4.120 -0.000 0.000 0.287 146 V C 0.585 176.657 176.094 -0.036 0.000 1.051 146 V CA -0.274 62.011 62.300 -0.026 0.000 1.010 146 V CB 1.257 33.067 31.823 -0.020 0.000 0.988 146 V HN 0.536 nan 8.190 nan 0.000 0.478 147 I N 4.334 124.855 120.570 -0.083 0.000 2.379 147 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 147 I C 0.946 176.997 176.117 -0.110 0.000 1.063 147 I CA 0.598 61.818 61.300 -0.134 0.000 1.351 147 I CB 0.610 38.417 38.000 -0.323 0.000 1.410 147 I HN 0.753 nan 8.210 nan 0.000 0.505 148 G N 6.347 115.112 108.800 -0.057 0.000 2.511 148 G HA2 0.682 4.642 3.960 -0.000 0.000 0.318 148 G HA3 0.682 4.642 3.960 -0.000 0.000 0.318 148 G C -0.518 174.370 174.900 -0.019 0.000 1.210 148 G CA -0.857 44.221 45.100 -0.036 0.000 0.969 148 G HN 0.453 nan 8.290 nan 0.000 0.484 149 I N 1.145 121.708 120.570 -0.011 0.000 2.618 149 I HA 0.343 4.513 4.170 -0.000 0.000 0.284 149 I C 0.911 177.048 176.117 0.035 0.000 1.146 149 I CA 0.184 61.489 61.300 0.008 0.000 1.425 149 I CB 1.065 39.066 38.000 0.002 0.000 1.383 149 I HN 0.501 nan 8.210 nan 0.000 0.562 150 A N 6.892 129.749 122.820 0.060 0.000 2.350 150 A HA 0.558 4.878 4.320 -0.000 0.000 0.318 150 A C -0.181 177.441 177.584 0.064 0.000 1.132 150 A CA -0.786 51.299 52.037 0.079 0.000 0.811 150 A CB 1.182 20.264 19.000 0.137 0.000 1.313 150 A HN 0.718 nan 8.150 nan 0.000 0.454 151 K N 0.000 120.435 120.400 0.059 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.312 56.287 0.043 0.000 0.838 151 K CB 0.000 32.521 32.500 0.035 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543