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 2c9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH XIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N -1.548 113.031 114.554 0.042 0.000 2.971 2 T HA 0.416 4.763 4.350 -0.004 0.000 0.252 2 T C 0.448 175.206 174.700 0.097 0.000 1.022 2 T CA 0.605 62.743 62.100 0.065 0.000 0.980 2 T CB -0.137 68.768 68.868 0.061 0.000 1.044 2 T HN 0.635 nan 8.240 nan 0.000 0.501 3 K N 0.366 120.819 120.400 0.089 0.000 2.477 3 K HA 0.820 5.138 4.320 -0.004 0.000 0.255 3 K C -1.418 175.232 176.600 0.084 0.000 0.952 3 K CA -0.928 55.430 56.287 0.118 0.000 0.826 3 K CB 2.622 35.197 32.500 0.124 0.000 1.331 3 K HN 0.231 nan 8.250 nan 0.000 0.437 4 A N 0.922 123.813 122.820 0.119 0.000 2.569 4 A HA 0.865 5.182 4.320 -0.004 0.000 0.290 4 A C -1.714 175.973 177.584 0.171 0.000 1.136 4 A CA -0.727 51.360 52.037 0.083 0.000 0.710 4 A CB 2.037 21.006 19.000 -0.051 0.000 1.303 4 A HN 0.386 nan 8.150 nan 0.000 0.413 5 V N -0.986 119.007 119.914 0.131 0.000 3.087 5 V HA 0.693 4.811 4.120 -0.004 0.000 0.306 5 V C -1.558 174.605 176.094 0.115 0.000 1.187 5 V CA -0.231 62.134 62.300 0.109 0.000 0.999 5 V CB 1.895 33.722 31.823 0.007 0.000 1.049 5 V HN 1.746 nan 8.190 nan 0.000 0.431 6 C N 4.946 124.311 119.300 0.108 0.000 2.642 6 C HA 0.730 5.188 4.460 -0.004 0.000 0.344 6 C C -0.899 174.112 174.990 0.035 0.000 1.110 6 C CA -0.373 58.698 59.018 0.088 0.000 1.298 6 C CB 0.822 28.673 27.740 0.185 0.000 1.827 6 C HN 0.812 nan 8.230 nan 0.000 0.467 7 V N 7.345 127.268 119.914 0.015 0.000 2.406 7 V HA 0.366 4.484 4.120 -0.004 0.000 0.272 7 V C 0.099 176.196 176.094 0.005 0.000 1.043 7 V CA -0.134 62.167 62.300 0.002 0.000 0.915 7 V CB 1.194 33.014 31.823 -0.006 0.000 0.988 7 V HN 0.723 nan 8.190 nan 0.000 0.466 8 L N 6.513 127.740 121.223 0.006 0.000 2.264 8 L HA 0.579 4.917 4.340 -0.004 0.000 0.289 8 L C 0.113 176.976 176.870 -0.012 0.000 1.044 8 L CA -0.173 54.669 54.840 0.004 0.000 0.807 8 L CB 0.883 42.955 42.059 0.022 0.000 1.192 8 L HN 0.586 nan 8.230 nan 0.000 0.425 9 K N 1.959 122.348 120.400 -0.018 0.000 2.477 9 K HA 0.809 5.126 4.320 -0.004 0.000 0.255 9 K C -0.320 176.262 176.600 -0.030 0.000 0.952 9 K CA -0.756 55.517 56.287 -0.023 0.000 0.826 9 K CB 2.782 35.270 32.500 -0.019 0.000 1.331 9 K HN 0.688 nan 8.250 nan 0.000 0.437 10 G N 0.004 108.786 108.800 -0.030 0.000 2.947 10 G HA2 0.146 4.103 3.960 -0.004 0.000 0.293 10 G HA3 0.146 4.103 3.960 -0.004 0.000 0.293 10 G C -0.668 174.217 174.900 -0.025 0.000 1.243 10 G CA -0.342 44.739 45.100 -0.033 0.000 0.802 10 G HN 0.487 nan 8.290 nan 0.000 0.560 11 D N -0.246 120.140 120.400 -0.024 0.000 2.348 11 D HA 0.213 4.850 4.640 -0.004 0.000 0.211 11 D C 1.298 177.589 176.300 -0.015 0.000 0.998 11 D CA 0.977 54.967 54.000 -0.017 0.000 0.873 11 D CB 0.894 41.686 40.800 -0.013 0.000 0.925 11 D HN 0.431 nan 8.370 nan 0.000 0.524 12 G N 0.736 109.525 108.800 -0.018 0.000 3.211 12 G HA2 0.319 4.277 3.960 -0.004 0.000 0.167 12 G HA3 0.319 4.277 3.960 -0.004 0.000 0.167 12 G C -1.781 173.107 174.900 -0.021 0.000 1.212 12 G CA -0.498 44.592 45.100 -0.016 0.000 0.928 12 G HN -0.131 nan 8.290 nan 0.000 0.607 13 P HA 0.154 nan 4.420 nan 0.000 0.245 13 P C 0.133 177.410 177.300 -0.037 0.000 1.206 13 P CA 0.123 63.208 63.100 -0.026 0.000 0.781 13 P CB 0.350 32.036 31.700 -0.023 0.000 0.994 14 V N 2.751 122.638 119.914 -0.046 0.000 2.488 14 V HA 0.168 4.286 4.120 -0.004 0.000 0.277 14 V C 0.447 176.512 176.094 -0.049 0.000 1.046 14 V CA 0.172 62.436 62.300 -0.061 0.000 0.986 14 V CB 0.269 32.043 31.823 -0.082 0.000 0.989 14 V HN 0.303 nan 8.190 nan 0.000 0.475 15 Q N 3.902 123.673 119.800 -0.048 0.000 2.435 15 Q HA 0.853 5.191 4.340 -0.004 0.000 0.282 15 Q C -0.578 175.400 176.000 -0.036 0.000 1.020 15 Q CA -0.866 54.916 55.803 -0.035 0.000 0.820 15 Q CB 2.686 31.407 28.738 -0.028 0.000 1.436 15 Q HN 0.780 nan 8.270 nan 0.000 0.395 16 G N 0.892 109.677 108.800 -0.026 0.000 2.550 16 G HA2 0.587 4.545 3.960 -0.004 0.000 0.293 16 G HA3 0.587 4.545 3.960 -0.004 0.000 0.293 16 G C -1.711 173.174 174.900 -0.025 0.000 1.402 16 G CA -0.678 44.405 45.100 -0.028 0.000 0.784 16 G HN 0.468 nan 8.290 nan 0.000 0.482 17 I N 0.850 121.394 120.570 -0.042 0.000 2.534 17 I HA 0.438 4.606 4.170 -0.004 0.000 0.288 17 I C -1.064 174.983 176.117 -0.118 0.000 1.077 17 I CA -0.608 60.655 61.300 -0.062 0.000 1.051 17 I CB 1.729 39.689 38.000 -0.066 0.000 1.234 17 I HN 0.247 nan 8.210 nan 0.000 0.425 18 I N 5.144 125.628 120.570 -0.143 0.000 2.466 18 I HA 0.364 4.532 4.170 -0.004 0.000 0.289 18 I C -0.374 175.466 176.117 -0.461 0.000 1.026 18 I CA -0.638 60.487 61.300 -0.292 0.000 1.078 18 I CB 1.860 39.772 38.000 -0.147 0.000 1.249 18 I HN 0.523 nan 8.210 nan 0.000 0.429 19 N N 5.584 123.767 118.700 -0.862 0.000 2.417 19 N HA 0.708 5.445 4.740 -0.004 0.000 0.300 19 N C -1.337 173.512 175.510 -1.101 0.000 1.102 19 N CA -0.340 52.099 53.050 -1.017 0.000 0.886 19 N CB 1.699 39.109 38.487 -1.796 0.000 1.203 19 N HN 0.240 nan 8.380 nan 0.000 0.496 20 F N 0.072 119.796 119.950 -0.377 0.000 2.540 20 F HA 0.445 4.969 4.527 -0.005 0.000 0.317 20 F C 0.048 175.901 175.800 0.088 0.000 1.104 20 F CA -0.746 57.212 58.000 -0.070 0.000 0.913 20 F CB 2.000 40.986 39.000 -0.023 0.000 1.170 20 F HN 0.337 nan 8.300 nan 0.000 0.450 21 E N 2.367 122.829 120.200 0.437 0.000 2.263 21 E HA 0.303 4.650 4.350 -0.004 0.000 0.268 21 E C -1.747 175.004 176.600 0.253 0.000 0.884 21 E CA -0.693 55.927 56.400 0.367 0.000 0.766 21 E CB 1.971 31.951 29.700 0.468 0.000 1.196 21 E HN 0.735 nan 8.360 nan 0.000 0.416 22 Q N 4.461 124.366 119.800 0.176 0.000 2.347 22 Q HA 0.265 4.602 4.340 -0.004 0.000 0.265 22 Q C -0.066 175.988 176.000 0.089 0.000 1.024 22 Q CA -0.360 55.518 55.803 0.124 0.000 0.731 22 Q CB 1.172 29.973 28.738 0.105 0.000 1.245 22 Q HN 0.543 nan 8.270 nan 0.000 0.472 23 K N 1.630 122.074 120.400 0.074 0.000 2.097 23 K HA -0.071 4.246 4.320 -0.004 0.000 0.205 23 K C -0.147 176.477 176.600 0.040 0.000 1.050 23 K CA 1.183 57.501 56.287 0.052 0.000 0.938 23 K CB 0.311 32.835 32.500 0.039 0.000 0.718 23 K HN 0.614 nan 8.250 nan 0.000 0.442 24 E N 0.492 120.714 120.200 0.038 0.000 2.288 24 E HA 0.219 4.566 4.350 -0.004 0.000 0.268 24 E C -1.016 175.598 176.600 0.023 0.000 0.885 24 E CA -0.908 55.508 56.400 0.026 0.000 0.767 24 E CB 1.681 31.393 29.700 0.020 0.000 1.220 24 E HN -0.044 nan 8.360 nan 0.000 0.427 25 S N 2.490 118.199 115.700 0.014 0.000 2.552 25 S HA -0.055 4.413 4.470 -0.004 0.000 0.289 25 S C 0.930 175.529 174.600 -0.003 0.000 1.304 25 S CA 0.530 58.733 58.200 0.005 0.000 1.063 25 S CB 0.076 63.276 63.200 -0.001 0.000 0.848 25 S HN 1.078 nan 8.310 nan 0.000 0.499 26 N N 1.425 120.116 118.700 -0.015 0.000 2.849 26 N HA -0.191 4.546 4.740 -0.004 0.000 0.200 26 N C 0.529 176.038 175.510 -0.001 0.000 1.129 26 N CA 1.117 54.150 53.050 -0.027 0.000 1.320 26 N CB -2.118 36.354 38.487 -0.026 0.000 0.945 26 N HN 0.997 nan 8.380 nan 0.000 0.554 27 G N 1.487 110.298 108.800 0.017 0.000 2.653 27 G HA2 0.521 4.479 3.960 -0.004 0.000 0.265 27 G HA3 0.521 4.479 3.960 -0.004 0.000 0.265 27 G C -2.504 172.427 174.900 0.051 0.000 1.237 27 G CA -0.207 44.911 45.100 0.031 0.000 0.946 27 G HN 0.350 nan 8.290 nan 0.000 0.522 28 P HA 0.215 nan 4.420 nan 0.000 0.271 28 P C -0.472 176.892 177.300 0.106 0.000 1.218 28 P CA -0.278 62.869 63.100 0.080 0.000 0.780 28 P CB 1.102 32.843 31.700 0.068 0.000 0.901 29 V N 3.184 123.182 119.914 0.139 0.000 2.370 29 V HA 0.265 4.382 4.120 -0.004 0.000 0.283 29 V C 0.686 176.908 176.094 0.213 0.000 1.023 29 V CA -0.635 61.780 62.300 0.193 0.000 0.857 29 V CB 0.997 32.959 31.823 0.233 0.000 0.985 29 V HN 0.484 nan 8.190 nan 0.000 0.443 30 K N 4.049 124.593 120.400 0.240 0.000 2.234 30 K HA 0.575 4.893 4.320 -0.004 0.000 0.282 30 K C -1.201 175.619 176.600 0.366 0.000 1.039 30 K CA -0.342 56.106 56.287 0.269 0.000 0.928 30 K CB 1.289 33.916 32.500 0.212 0.000 1.039 30 K HN 0.507 nan 8.250 nan 0.000 0.470 31 V N 5.888 125.964 119.914 0.271 0.000 2.407 31 V HA 0.517 4.634 4.120 -0.004 0.000 0.291 31 V C -1.088 175.117 176.094 0.185 0.000 1.018 31 V CA -0.647 61.674 62.300 0.036 0.000 0.842 31 V CB 0.383 32.197 31.823 -0.014 0.000 0.996 31 V HN 0.945 nan 8.190 nan 0.000 0.426 32 W N 3.644 124.834 121.300 -0.185 0.000 3.167 32 W HA 0.938 5.597 4.660 -0.002 0.000 0.324 32 W C -0.128 176.321 176.519 -0.117 0.000 1.230 32 W CA -0.075 57.201 57.345 -0.115 0.000 1.184 32 W CB 1.375 30.792 29.460 -0.071 0.000 1.414 32 W HN 0.986 nan 8.180 nan 0.000 0.551 33 G N 1.029 109.821 108.800 -0.014 0.000 2.398 33 G HA2 0.536 4.493 3.960 -0.004 0.000 0.251 33 G HA3 0.536 4.493 3.960 -0.004 0.000 0.251 33 G C -1.173 173.705 174.900 -0.037 0.000 1.277 33 G CA -0.294 44.749 45.100 -0.095 0.000 0.927 33 G HN 1.526 nan 8.290 nan 0.000 0.477 34 S N -1.078 114.585 115.700 -0.061 0.000 2.541 34 S HA 0.802 5.269 4.470 -0.004 0.000 0.271 34 S C -1.107 173.454 174.600 -0.066 0.000 1.133 34 S CA -0.756 57.411 58.200 -0.054 0.000 0.876 34 S CB 1.952 65.136 63.200 -0.027 0.000 1.105 34 S HN 0.970 nan 8.310 nan 0.000 0.470 35 I N 1.959 122.482 120.570 -0.079 0.000 2.533 35 I HA 0.537 4.704 4.170 -0.004 0.000 0.290 35 I C -0.398 175.671 176.117 -0.080 0.000 1.056 35 I CA -0.735 60.517 61.300 -0.081 0.000 1.057 35 I CB 2.322 40.259 38.000 -0.105 0.000 1.240 35 I HN 0.862 nan 8.210 nan 0.000 0.423 36 K N 2.948 123.306 120.400 -0.069 0.000 2.352 36 K HA 0.832 5.149 4.320 -0.004 0.000 0.240 36 K C 0.476 177.033 176.600 -0.073 0.000 1.017 36 K CA -0.464 55.785 56.287 -0.064 0.000 0.851 36 K CB 2.012 34.486 32.500 -0.042 0.000 1.261 36 K HN 0.749 nan 8.250 nan 0.000 0.451 37 G N 0.342 109.105 108.800 -0.063 0.000 2.136 37 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.242 37 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.242 37 G C -0.288 174.562 174.900 -0.083 0.000 0.989 37 G CA 0.288 45.352 45.100 -0.059 0.000 0.682 37 G HN 0.356 nan 8.290 nan 0.000 0.522 38 L N 0.886 122.038 121.223 -0.119 0.000 2.416 38 L HA 0.653 4.991 4.340 -0.004 0.000 0.262 38 L C 1.519 178.364 176.870 -0.041 0.000 1.093 38 L CA -0.359 54.369 54.840 -0.186 0.000 0.801 38 L CB 1.065 42.887 42.059 -0.395 0.000 1.191 38 L HN 0.338 nan 8.230 nan 0.000 0.459 39 T N -2.240 112.351 114.554 0.060 0.000 2.913 39 T HA 0.111 4.458 4.350 -0.004 0.000 0.297 39 T C 0.027 174.862 174.700 0.226 0.000 1.029 39 T CA -0.792 61.397 62.100 0.147 0.000 1.104 39 T CB 1.134 70.105 68.868 0.171 0.000 0.964 39 T HN 0.524 nan 8.240 nan 0.000 0.532 40 E N 1.142 121.413 120.200 0.118 0.000 2.415 40 E HA 0.414 4.762 4.350 -0.004 0.000 0.263 40 E C 0.670 177.317 176.600 0.079 0.000 0.995 40 E CA 1.122 57.577 56.400 0.091 0.000 0.915 40 E CB 0.003 29.730 29.700 0.044 0.000 0.951 40 E HN 1.092 nan 8.360 nan 0.000 0.449 41 G N 2.934 111.773 108.800 0.065 0.000 2.280 41 G HA2 -0.104 3.854 3.960 -0.004 0.000 0.277 41 G HA3 -0.104 3.854 3.960 -0.004 0.000 0.277 41 G C -1.075 173.789 174.900 -0.060 0.000 1.288 41 G CA -0.655 44.431 45.100 -0.022 0.000 1.075 41 G HN 0.485 nan 8.290 nan 0.000 0.480 42 L N 1.393 122.511 121.223 -0.175 0.000 2.326 42 L HA 0.557 4.895 4.340 -0.004 0.000 0.278 42 L C -0.119 176.510 176.870 -0.402 0.000 1.092 42 L CA -0.701 54.046 54.840 -0.156 0.000 0.810 42 L CB 1.170 43.180 42.059 -0.082 0.000 1.153 42 L HN 0.525 nan 8.230 nan 0.000 0.439 43 H N 1.765 120.843 119.070 0.012 0.000 2.689 43 H HA 0.228 4.782 4.556 -0.003 0.000 0.346 43 H C 0.040 175.406 175.328 0.062 0.000 1.037 43 H CA -0.611 55.462 56.048 0.041 0.000 1.234 43 H CB 2.101 31.877 29.762 0.023 0.000 1.572 43 H HN 0.767 nan 8.280 nan 0.000 0.524 44 G N 1.649 110.541 108.800 0.153 0.000 2.484 44 G HA2 0.168 4.126 3.960 -0.004 0.000 0.235 44 G HA3 0.168 4.126 3.960 -0.004 0.000 0.235 44 G C -0.959 173.989 174.900 0.080 0.000 1.282 44 G CA 0.133 45.255 45.100 0.037 0.000 0.857 44 G HN 0.385 nan 8.290 nan 0.000 0.571 45 F N 2.155 121.958 119.950 -0.246 0.000 2.745 45 F HA 0.453 4.977 4.527 -0.005 0.000 0.343 45 F C -0.336 175.471 175.800 0.013 0.000 1.196 45 F CA -0.982 56.972 58.000 -0.078 0.000 1.021 45 F CB 1.056 40.075 39.000 0.031 0.000 1.297 45 F HN 0.609 nan 8.300 nan 0.000 0.486 46 H N 3.179 122.245 119.070 -0.006 0.000 2.768 46 H HA 0.647 5.200 4.556 -0.004 0.000 0.371 46 H C -1.179 174.089 175.328 -0.099 0.000 1.151 46 H CA -1.500 54.497 56.048 -0.085 0.000 1.165 46 H CB 2.457 32.160 29.762 -0.099 0.000 1.722 46 H HN 0.201 nan 8.280 nan 0.000 0.543 47 V N 3.454 123.382 119.914 0.023 0.000 2.385 47 V HA 0.085 4.203 4.120 -0.004 0.000 0.269 47 V C 0.258 176.355 176.094 0.005 0.000 1.043 47 V CA -0.407 61.902 62.300 0.015 0.000 0.906 47 V CB 0.196 32.019 31.823 -0.000 0.000 0.995 47 V HN 0.722 nan 8.190 nan 0.000 0.467 48 H N 2.763 121.816 119.070 -0.029 0.000 2.488 48 H HA 0.227 4.782 4.556 -0.002 0.000 0.347 48 H C 0.891 176.138 175.328 -0.136 0.000 1.174 48 H CA -0.348 55.680 56.048 -0.034 0.000 1.307 48 H CB 2.221 31.989 29.762 0.010 0.000 1.517 48 H HN 0.742 nan 8.280 nan 0.000 0.554 49 E N 1.805 121.904 120.200 -0.168 0.000 2.077 49 E HA -0.101 4.247 4.350 -0.004 0.000 0.193 49 E C -0.422 175.901 176.600 -0.463 0.000 0.989 49 E CA 0.989 57.140 56.400 -0.414 0.000 0.800 49 E CB 0.268 29.493 29.700 -0.792 0.000 0.746 49 E HN 0.230 nan 8.360 nan 0.000 0.452 50 F N -0.589 119.374 119.950 0.022 0.000 2.443 50 F HA 0.414 4.938 4.527 -0.005 0.000 0.335 50 F C 1.015 176.795 175.800 -0.032 0.000 1.104 50 F CA -0.922 57.069 58.000 -0.016 0.000 1.013 50 F CB 1.652 40.655 39.000 0.006 0.000 1.136 50 F HN -0.140 nan 8.300 nan 0.000 0.470 51 G N 1.068 109.950 108.800 0.135 0.000 3.574 51 G HA2 0.052 4.010 3.960 -0.004 0.000 0.262 51 G HA3 0.052 4.010 3.960 -0.004 0.000 0.262 51 G C -0.616 174.317 174.900 0.055 0.000 1.231 51 G CA -0.127 45.002 45.100 0.048 0.000 1.608 51 G HN 0.497 nan 8.290 nan 0.000 0.628 52 D N 0.591 121.048 120.400 0.095 0.000 2.427 52 D HA 0.179 4.816 4.640 -0.004 0.000 0.226 52 D C -0.089 176.234 176.300 0.037 0.000 1.076 52 D CA -0.586 53.445 54.000 0.051 0.000 0.849 52 D CB 0.624 41.453 40.800 0.048 0.000 1.052 52 D HN 0.025 nan 8.370 nan 0.000 0.515 53 N N 2.322 121.029 118.700 0.011 0.000 2.541 53 N HA 0.007 4.745 4.740 -0.004 0.000 0.297 53 N C 1.266 176.773 175.510 -0.005 0.000 1.503 53 N CA -0.018 53.032 53.050 0.001 0.000 0.919 53 N CB 0.940 39.423 38.487 -0.008 0.000 1.305 53 N HN 0.442 nan 8.380 nan 0.000 0.501 54 T N -2.531 112.020 114.554 -0.005 0.000 2.833 54 T HA -0.058 4.289 4.350 -0.004 0.000 0.269 54 T C 1.214 175.908 174.700 -0.009 0.000 1.054 54 T CA 0.944 63.038 62.100 -0.010 0.000 1.135 54 T CB 0.093 68.951 68.868 -0.016 0.000 0.869 54 T HN 0.151 nan 8.240 nan 0.000 0.466 55 A N 0.563 123.380 122.820 -0.005 0.000 2.911 55 A HA 0.741 5.059 4.320 -0.004 0.000 0.304 55 A C 1.366 178.945 177.584 -0.008 0.000 1.144 55 A CA 0.074 52.108 52.037 -0.005 0.000 0.988 55 A CB -0.955 18.045 19.000 -0.001 0.000 1.141 55 A HN 1.059 nan 8.150 nan 0.000 0.552 56 G N -0.372 108.421 108.800 -0.012 0.000 2.611 56 G HA2 -0.400 3.557 3.960 -0.004 0.000 0.301 56 G HA3 -0.400 3.557 3.960 -0.004 0.000 0.301 56 G C 1.120 176.005 174.900 -0.025 0.000 1.233 56 G CA 0.498 45.586 45.100 -0.019 0.000 0.993 56 G HN 0.898 nan 8.290 nan 0.000 0.553 57 c N 0.639 119.214 118.600 -0.041 0.000 2.618 57 c HA 0.314 4.881 4.570 -0.004 0.000 0.264 57 c C 2.968 177.025 174.090 -0.055 0.000 1.334 57 c CA 1.426 57.714 56.329 -0.068 0.000 1.731 57 c CB -1.218 41.226 42.510 -0.111 0.000 1.852 57 c HN 0.775 nan 8.230 nan 0.000 0.566 58 T N 1.233 115.775 114.554 -0.020 0.000 2.904 58 T HA -0.096 4.252 4.350 -0.004 0.000 0.267 58 T C 1.858 176.584 174.700 0.043 0.000 1.059 58 T CA 1.529 63.632 62.100 0.006 0.000 1.137 58 T CB -0.219 68.658 68.868 0.016 0.000 0.879 58 T HN 0.589 nan 8.240 nan 0.000 0.467 59 S N 1.774 117.500 115.700 0.043 0.000 2.584 59 S HA 0.048 4.515 4.470 -0.004 0.000 0.240 59 S C 2.203 176.903 174.600 0.168 0.000 0.975 59 S CA 0.523 58.771 58.200 0.079 0.000 0.949 59 S CB -0.369 62.853 63.200 0.037 0.000 0.761 59 S HN 0.571 nan 8.310 nan 0.000 0.536 60 A N 1.144 124.038 122.820 0.124 0.000 2.168 60 A HA 0.476 4.794 4.320 -0.004 0.000 0.215 60 A C 1.441 179.175 177.584 0.250 0.000 1.152 60 A CA 0.694 52.830 52.037 0.165 0.000 0.716 60 A CB -0.937 18.066 19.000 0.005 0.000 0.794 60 A HN 0.880 nan 8.150 nan 0.000 0.465 61 G N -0.838 108.138 108.800 0.293 0.000 2.693 61 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.226 61 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.226 61 G C -2.620 172.422 174.900 0.237 0.000 1.354 61 G CA -0.277 44.972 45.100 0.249 0.000 0.873 61 G HN 0.452 nan 8.290 nan 0.000 0.562 62 P HA 0.269 nan 4.420 nan 0.000 0.279 62 P C -0.055 177.172 177.300 -0.121 0.000 1.282 62 P CA -0.424 62.675 63.100 -0.001 0.000 0.788 62 P CB 0.289 31.921 31.700 -0.114 0.000 1.139 63 H N -1.041 117.735 119.070 -0.489 0.000 2.897 63 H HA 0.021 4.574 4.556 -0.004 0.000 0.347 63 H C 0.005 175.102 175.328 -0.385 0.000 1.068 63 H CA -0.545 55.151 56.048 -0.588 0.000 1.426 63 H CB 0.016 29.444 29.762 -0.557 0.000 1.410 63 H HN 0.291 nan 8.280 nan 0.000 0.597 64 F N 3.541 123.324 119.950 -0.279 0.000 2.533 64 F HA -0.004 4.521 4.527 -0.003 0.000 0.378 64 F C 0.206 175.881 175.800 -0.208 0.000 1.070 64 F CA -0.530 57.329 58.000 -0.236 0.000 1.172 64 F CB -0.037 38.858 39.000 -0.175 0.000 1.085 64 F HN 0.472 nan 8.300 nan 0.000 0.552 65 N N 7.905 126.257 118.700 -0.581 0.000 2.687 65 N HA 0.302 5.039 4.740 -0.004 0.000 0.275 65 N C -2.117 173.109 175.510 -0.473 0.000 1.789 65 N CA -1.474 51.269 53.050 -0.512 0.000 0.806 65 N CB 0.462 38.673 38.487 -0.460 0.000 1.256 65 N HN 0.283 nan 8.380 nan 0.000 0.500 66 P HA -0.053 nan 4.420 nan 0.000 0.225 66 P C 0.577 177.732 177.300 -0.242 0.000 1.148 66 P CA 0.821 63.684 63.100 -0.395 0.000 0.779 66 P CB 0.474 31.923 31.700 -0.418 0.000 0.780 67 L N -1.339 119.727 121.223 -0.262 0.000 2.728 67 L HA 0.222 4.560 4.340 -0.004 0.000 0.238 67 L C 0.406 177.213 176.870 -0.104 0.000 1.143 67 L CA -0.170 54.572 54.840 -0.162 0.000 0.937 67 L CB -0.461 41.486 42.059 -0.187 0.000 1.225 67 L HN -0.216 nan 8.230 nan 0.000 0.507 68 S N 1.024 116.663 115.700 -0.102 0.000 3.706 68 S HA -0.128 4.340 4.470 -0.004 0.000 0.363 68 S C 0.430 175.018 174.600 -0.020 0.000 0.999 68 S CA 0.515 58.682 58.200 -0.054 0.000 1.143 68 S CB -1.102 62.071 63.200 -0.045 0.000 0.902 68 S HN 0.392 nan 8.310 nan 0.000 0.476 69 R N 1.017 121.525 120.500 0.013 0.000 2.705 69 R HA 0.576 4.913 4.340 -0.004 0.000 0.246 69 R C 0.705 177.043 176.300 0.063 0.000 1.142 69 R CA -0.698 55.411 56.100 0.014 0.000 1.114 69 R CB 0.445 30.724 30.300 -0.036 0.000 1.256 69 R HN 0.311 nan 8.270 nan 0.000 0.536 70 K N 0.354 120.714 120.400 -0.067 0.000 2.098 70 K HA 0.167 4.485 4.320 -0.004 0.000 0.244 70 K C -0.117 176.156 176.600 -0.544 0.000 1.014 70 K CA -0.632 55.571 56.287 -0.140 0.000 0.917 70 K CB 0.411 32.859 32.500 -0.087 0.000 1.072 70 K HN 0.432 nan 8.250 nan 0.000 0.477 71 H N -0.680 117.986 119.070 -0.674 0.000 2.764 71 H HA 0.295 4.849 4.556 -0.004 0.000 0.341 71 H C -0.013 175.121 175.328 -0.323 0.000 1.072 71 H CA 0.983 56.603 56.048 -0.713 0.000 1.444 71 H CB 0.609 30.187 29.762 -0.307 0.000 1.458 71 H HN 0.672 nan 8.280 nan 0.000 0.572 72 G N 1.859 110.110 108.800 -0.914 0.000 2.846 72 G HA2 0.499 4.456 3.960 -0.004 0.000 0.299 72 G HA3 0.499 4.456 3.960 -0.004 0.000 0.299 72 G C -0.467 174.116 174.900 -0.528 0.000 1.242 72 G CA -0.438 44.328 45.100 -0.557 0.000 0.800 72 G HN 0.889 nan 8.290 nan 0.000 0.538 73 G N -0.953 107.706 108.800 -0.235 0.000 2.491 73 G HA2 0.603 4.561 3.960 -0.004 0.000 0.327 73 G HA3 0.603 4.561 3.960 -0.004 0.000 0.327 73 G C -1.319 173.539 174.900 -0.069 0.000 1.189 73 G CA -1.064 43.971 45.100 -0.110 0.000 0.956 73 G HN 0.325 nan 8.290 nan 0.000 0.491 74 P HA -0.014 nan 4.420 nan 0.000 0.223 74 P C 0.937 178.244 177.300 0.011 0.000 1.151 74 P CA 1.000 64.111 63.100 0.019 0.000 0.787 74 P CB 0.342 32.083 31.700 0.068 0.000 0.788 75 K N -0.661 119.741 120.400 0.002 0.000 2.404 75 K HA 0.086 4.404 4.320 -0.004 0.000 0.194 75 K C 0.180 176.771 176.600 -0.015 0.000 1.023 75 K CA 0.044 56.332 56.287 0.001 0.000 1.094 75 K CB 0.054 32.556 32.500 0.004 0.000 0.841 75 K HN 0.193 nan 8.250 nan 0.000 0.523 76 D N 1.525 121.904 120.400 -0.036 0.000 2.264 76 D HA -0.017 4.621 4.640 -0.004 0.000 0.249 76 D C 0.984 177.254 176.300 -0.049 0.000 1.070 76 D CA -0.053 53.916 54.000 -0.050 0.000 0.912 76 D CB 1.534 42.285 40.800 -0.082 0.000 1.193 76 D HN -0.057 nan 8.370 nan 0.000 0.427 77 E N 1.198 121.371 120.200 -0.043 0.000 2.072 77 E HA -0.191 4.157 4.350 -0.004 0.000 0.191 77 E C 0.007 176.570 176.600 -0.063 0.000 0.985 77 E CA 0.794 57.169 56.400 -0.041 0.000 0.801 77 E CB 0.234 29.915 29.700 -0.030 0.000 0.750 77 E HN 0.417 nan 8.360 nan 0.000 0.452 78 E N 1.056 121.209 120.200 -0.078 0.000 1.893 78 E HA 0.086 4.434 4.350 -0.004 0.000 0.269 78 E C -0.695 175.806 176.600 -0.167 0.000 1.129 78 E CA -0.198 56.139 56.400 -0.105 0.000 0.904 78 E CB -0.110 29.535 29.700 -0.092 0.000 1.077 78 E HN 0.144 nan 8.360 nan 0.000 0.407 79 R N 1.902 122.295 120.500 -0.178 0.000 2.710 79 R HA 0.438 4.776 4.340 -0.004 0.000 0.270 79 R C -0.892 175.299 176.300 -0.181 0.000 1.021 79 R CA -0.964 54.986 56.100 -0.251 0.000 0.889 79 R CB 0.704 30.897 30.300 -0.178 0.000 1.243 79 R HN 0.333 nan 8.270 nan 0.000 0.464 80 H N -0.113 118.891 119.070 -0.111 0.000 2.615 80 H HA 0.113 4.666 4.556 -0.004 0.000 0.363 80 H C 1.130 176.365 175.328 -0.155 0.000 1.148 80 H CA -0.715 55.255 56.048 -0.131 0.000 1.401 80 H CB 1.595 31.330 29.762 -0.046 0.000 1.461 80 H HN 0.277 nan 8.280 nan 0.000 0.588 81 V N 2.138 121.974 119.914 -0.129 0.000 2.324 81 V HA -0.235 3.882 4.120 -0.004 0.000 0.250 81 V C 2.281 178.386 176.094 0.019 0.000 1.060 81 V CA 2.374 64.588 62.300 -0.143 0.000 1.042 81 V CB -0.739 30.868 31.823 -0.359 0.000 0.650 81 V HN 1.077 nan 8.190 nan 0.000 0.450 82 G N -0.688 108.144 108.800 0.053 0.000 2.956 82 G HA2 -0.063 3.895 3.960 -0.004 0.000 0.207 82 G HA3 -0.063 3.895 3.960 -0.004 0.000 0.207 82 G C 0.107 175.030 174.900 0.039 0.000 1.162 82 G CA -0.068 45.082 45.100 0.083 0.000 0.796 82 G HN 0.448 nan 8.290 nan 0.000 0.527 83 D N 0.808 121.246 120.400 0.062 0.000 2.453 83 D HA 0.219 4.857 4.640 -0.004 0.000 0.223 83 D C 1.128 177.497 176.300 0.115 0.000 1.183 83 D CA -0.075 53.971 54.000 0.078 0.000 0.933 83 D CB 1.085 41.856 40.800 -0.048 0.000 1.038 83 D HN 0.125 nan 8.370 nan 0.000 0.513 84 L N 1.089 122.427 121.223 0.192 0.000 2.653 84 L HA 0.237 4.575 4.340 -0.004 0.000 0.231 84 L C 1.580 178.625 176.870 0.292 0.000 1.153 84 L CA -0.210 54.767 54.840 0.229 0.000 0.933 84 L CB -0.259 41.930 42.059 0.215 0.000 1.175 84 L HN 0.520 nan 8.230 nan 0.000 0.473 85 G N 0.914 109.872 108.800 0.262 0.000 2.527 85 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.262 85 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.262 85 G C -0.193 174.839 174.900 0.221 0.000 1.153 85 G CA -0.337 44.888 45.100 0.208 0.000 0.954 85 G HN 0.299 nan 8.290 nan 0.000 0.552 86 N N -0.032 118.759 118.700 0.151 0.000 2.265 86 N HA 0.620 5.357 4.740 -0.004 0.000 0.300 86 N C 0.027 175.546 175.510 0.014 0.000 1.148 86 N CA 0.233 53.344 53.050 0.101 0.000 0.772 86 N CB 2.446 40.967 38.487 0.058 0.000 1.434 86 N HN 1.237 nan 8.380 nan 0.000 0.481 87 V N -1.451 118.422 119.914 -0.069 0.000 2.966 87 V HA 0.741 4.859 4.120 -0.004 0.000 0.317 87 V C 0.055 176.133 176.094 -0.027 0.000 1.070 87 V CA -0.333 61.868 62.300 -0.165 0.000 1.008 87 V CB 1.584 33.160 31.823 -0.412 0.000 1.070 87 V HN 0.579 nan 8.190 nan 0.000 0.457 88 T N 2.536 117.072 114.554 -0.030 0.000 2.815 88 T HA 0.758 5.105 4.350 -0.004 0.000 0.289 88 T C -0.073 174.643 174.700 0.026 0.000 1.000 88 T CA 0.107 62.218 62.100 0.019 0.000 0.958 88 T CB 1.105 69.973 68.868 -0.001 0.000 0.944 88 T HN 1.305 nan 8.240 nan 0.000 0.442 89 A N 3.378 126.251 122.820 0.087 0.000 2.310 89 A HA 0.667 4.985 4.320 -0.004 0.000 0.299 89 A C 0.006 177.614 177.584 0.041 0.000 1.147 89 A CA -0.651 51.418 52.037 0.053 0.000 0.818 89 A CB 0.427 19.467 19.000 0.067 0.000 1.096 89 A HN 0.693 nan 8.150 nan 0.000 0.495 90 D N 0.439 120.849 120.400 0.016 0.000 2.478 90 D HA 0.228 4.866 4.640 -0.004 0.000 0.269 90 D C 0.909 177.218 176.300 0.016 0.000 1.232 90 D CA -0.437 53.571 54.000 0.013 0.000 1.059 90 D CB 0.561 41.362 40.800 0.003 0.000 1.104 90 D HN 0.381 nan 8.370 nan 0.000 0.566 91 K N 0.268 120.675 120.400 0.011 0.000 2.362 91 K HA -0.076 4.241 4.320 -0.004 0.000 0.200 91 K C 0.461 177.066 176.600 0.007 0.000 1.046 91 K CA 0.781 57.075 56.287 0.012 0.000 0.952 91 K CB -0.002 32.503 32.500 0.008 0.000 0.753 91 K HN 0.297 nan 8.250 nan 0.000 0.466 92 D N -0.237 120.164 120.400 0.003 0.000 2.349 92 D HA 0.015 4.652 4.640 -0.004 0.000 0.224 92 D C 1.060 177.356 176.300 -0.007 0.000 1.029 92 D CA 0.682 54.681 54.000 -0.002 0.000 0.879 92 D CB 0.330 41.127 40.800 -0.005 0.000 0.906 92 D HN 0.349 nan 8.370 nan 0.000 0.528 93 G N 0.171 108.968 108.800 -0.005 0.000 2.143 93 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.249 93 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.249 93 G C 0.250 175.128 174.900 -0.037 0.000 0.981 93 G CA 0.252 45.342 45.100 -0.017 0.000 0.665 93 G HN 0.280 nan 8.290 nan 0.000 0.528 94 V N 0.644 120.541 119.914 -0.029 0.000 2.427 94 V HA 0.781 4.899 4.120 -0.004 0.000 0.286 94 V C 0.600 176.670 176.094 -0.039 0.000 1.034 94 V CA -0.197 62.081 62.300 -0.038 0.000 0.893 94 V CB 1.635 33.442 31.823 -0.027 0.000 0.982 94 V HN 1.151 nan 8.190 nan 0.000 0.452 95 A N 3.696 126.478 122.820 -0.062 0.000 2.258 95 A HA 0.660 4.978 4.320 -0.004 0.000 0.316 95 A C -0.275 177.264 177.584 -0.075 0.000 1.279 95 A CA -0.669 51.326 52.037 -0.071 0.000 0.876 95 A CB 0.388 19.323 19.000 -0.109 0.000 1.170 95 A HN 1.026 nan 8.150 nan 0.000 0.520 96 D N 1.873 122.241 120.400 -0.053 0.000 2.295 96 D HA 0.387 5.025 4.640 -0.004 0.000 0.248 96 D C -0.608 175.659 176.300 -0.054 0.000 1.154 96 D CA -0.324 53.654 54.000 -0.037 0.000 0.857 96 D CB 1.246 42.039 40.800 -0.012 0.000 1.117 96 D HN 0.139 nan 8.370 nan 0.000 0.468 97 V N 2.836 122.715 119.914 -0.058 0.000 2.370 97 V HA 0.522 4.639 4.120 -0.004 0.000 0.279 97 V C -0.000 176.108 176.094 0.023 0.000 1.029 97 V CA -0.610 61.639 62.300 -0.085 0.000 0.870 97 V CB 1.142 32.855 31.823 -0.184 0.000 0.984 97 V HN 0.725 nan 8.190 nan 0.000 0.451 98 S N 6.125 121.845 115.700 0.032 0.000 2.385 98 S HA 0.595 5.062 4.470 -0.004 0.000 0.191 98 S C -0.921 173.722 174.600 0.072 0.000 1.196 98 S CA -0.385 57.867 58.200 0.087 0.000 1.178 98 S CB -0.022 63.212 63.200 0.057 0.000 1.258 98 S HN 0.542 nan 8.310 nan 0.000 0.430 99 I N 2.424 123.057 120.570 0.106 0.000 2.693 99 I HA 0.570 4.738 4.170 -0.004 0.000 0.303 99 I C -0.069 176.121 176.117 0.122 0.000 1.025 99 I CA -0.717 60.649 61.300 0.109 0.000 1.086 99 I CB 2.128 40.217 38.000 0.149 0.000 1.268 99 I HN 0.479 nan 8.210 nan 0.000 0.440 100 E N 3.333 123.596 120.200 0.105 0.000 2.234 100 E HA 0.415 4.763 4.350 -0.004 0.000 0.266 100 E C -1.896 174.771 176.600 0.111 0.000 0.877 100 E CA -0.562 55.903 56.400 0.107 0.000 0.758 100 E CB 2.121 31.866 29.700 0.074 0.000 1.170 100 E HN 0.579 nan 8.360 nan 0.000 0.415 101 D N 1.326 121.804 120.400 0.129 0.000 2.879 101 D HA 0.220 4.857 4.640 -0.004 0.000 0.236 101 D C -0.316 176.054 176.300 0.116 0.000 1.171 101 D CA -0.471 53.602 54.000 0.122 0.000 0.868 101 D CB 1.657 42.547 40.800 0.149 0.000 1.598 101 D HN 0.274 nan 8.370 nan 0.000 0.497 102 S N 1.113 116.871 115.700 0.096 0.000 2.554 102 S HA 0.144 4.611 4.470 -0.004 0.000 0.226 102 S C 1.016 175.684 174.600 0.113 0.000 0.980 102 S CA -0.277 57.978 58.200 0.091 0.000 0.939 102 S CB 0.429 63.670 63.200 0.068 0.000 0.832 102 S HN 0.293 nan 8.310 nan 0.000 0.486 103 V N 2.170 122.161 119.914 0.127 0.000 2.690 103 V HA 0.287 4.404 4.120 -0.004 0.000 0.240 103 V C 1.258 177.489 176.094 0.227 0.000 1.078 103 V CA 0.274 62.673 62.300 0.165 0.000 1.102 103 V CB -0.385 31.483 31.823 0.075 0.000 0.800 103 V HN 0.688 nan 8.190 nan 0.000 0.479 104 I N -0.647 120.028 120.570 0.174 0.000 2.993 104 I HA 0.410 4.577 4.170 -0.004 0.000 0.286 104 I C 0.145 176.371 176.117 0.181 0.000 1.215 104 I CA 0.693 62.106 61.300 0.189 0.000 1.393 104 I CB 0.583 38.681 38.000 0.162 0.000 1.371 104 I HN 0.151 nan 8.210 nan 0.000 0.602 105 S N 3.298 119.093 115.700 0.159 0.000 2.618 105 S HA 0.578 5.046 4.470 -0.004 0.000 0.277 105 S C -0.056 174.570 174.600 0.042 0.000 1.138 105 S CA -0.934 57.324 58.200 0.097 0.000 0.844 105 S CB 1.656 64.897 63.200 0.070 0.000 1.127 105 S HN 0.698 nan 8.310 nan 0.000 0.474 106 L N 2.433 123.669 121.223 0.022 0.000 2.741 106 L HA 0.368 4.705 4.340 -0.004 0.000 0.237 106 L C 0.242 177.106 176.870 -0.009 0.000 1.178 106 L CA -0.143 54.688 54.840 -0.016 0.000 0.973 106 L CB -0.149 41.910 42.059 -0.001 0.000 1.255 106 L HN 0.649 nan 8.230 nan 0.000 0.498 107 S N -1.875 113.828 115.700 0.005 0.000 2.625 107 S HA 0.835 5.303 4.470 -0.004 0.000 0.271 107 S C -0.015 174.594 174.600 0.015 0.000 1.161 107 S CA -0.187 58.015 58.200 0.003 0.000 0.820 107 S CB 2.189 65.389 63.200 -0.000 0.000 1.137 107 S HN 0.322 nan 8.310 nan 0.000 0.470 108 G N 1.524 110.335 108.800 0.018 0.000 2.645 108 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.239 108 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.239 108 G C 0.161 175.116 174.900 0.092 0.000 1.331 108 G CA 0.747 45.866 45.100 0.031 0.000 0.890 108 G HN 1.082 nan 8.290 nan 0.000 0.572 109 D N -0.449 120.026 120.400 0.125 0.000 2.219 109 D HA 0.004 4.642 4.640 -0.004 0.000 0.205 109 D C 1.338 177.859 176.300 0.369 0.000 0.970 109 D CA 1.735 55.867 54.000 0.220 0.000 0.851 109 D CB -0.118 40.804 40.800 0.203 0.000 0.943 109 D HN 0.622 nan 8.370 nan 0.000 0.488 113 I N 4.386 124.799 120.570 -0.261 0.000 2.683 113 I HA 0.305 4.473 4.170 -0.004 0.000 0.286 113 I C 1.595 177.601 176.117 -0.184 0.000 1.175 113 I CA 1.885 63.056 61.300 -0.214 0.000 1.429 113 I CB 0.569 38.481 38.000 -0.146 0.000 1.371 113 I HN 0.569 nan 8.210 nan 0.000 0.569 114 G N 4.960 113.666 108.800 -0.157 0.000 2.176 114 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.253 114 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.253 114 G C 0.350 175.173 174.900 -0.128 0.000 0.979 114 G CA -0.295 44.736 45.100 -0.115 0.000 0.641 114 G HN 0.615 nan 8.290 nan 0.000 0.530 115 R N -0.446 119.938 120.500 -0.194 0.000 2.705 115 R HA 0.693 5.030 4.340 -0.004 0.000 0.246 115 R C -0.496 175.729 176.300 -0.125 0.000 1.142 115 R CA -0.368 55.612 56.100 -0.199 0.000 1.114 115 R CB 0.721 30.794 30.300 -0.378 0.000 1.256 115 R HN 0.109 nan 8.270 nan 0.000 0.536 116 T N 1.697 116.208 114.554 -0.072 0.000 2.771 116 T HA 0.292 4.640 4.350 -0.004 0.000 0.281 116 T C -0.781 173.911 174.700 -0.013 0.000 0.982 116 T CA -0.585 61.498 62.100 -0.028 0.000 0.978 116 T CB 0.999 69.869 68.868 0.003 0.000 0.930 116 T HN 0.158 nan 8.240 nan 0.000 0.447 117 L N 5.274 126.481 121.223 -0.027 0.000 2.292 117 L HA 0.685 5.022 4.340 -0.004 0.000 0.284 117 L C -0.943 175.910 176.870 -0.028 0.000 1.065 117 L CA -0.129 54.688 54.840 -0.039 0.000 0.806 117 L CB 0.854 42.907 42.059 -0.011 0.000 1.175 117 L HN 0.424 nan 8.230 nan 0.000 0.431 118 V N 5.504 125.405 119.914 -0.021 0.000 2.709 118 V HA 0.507 4.625 4.120 -0.004 0.000 0.308 118 V C -0.660 175.439 176.094 0.009 0.000 1.062 118 V CA -0.801 61.462 62.300 -0.061 0.000 0.901 118 V CB 1.948 33.672 31.823 -0.164 0.000 1.003 118 V HN 0.558 nan 8.190 nan 0.000 0.425 119 V N 4.448 124.363 119.914 0.002 0.000 2.483 119 V HA 0.600 4.717 4.120 -0.004 0.000 0.295 119 V C -0.520 175.524 176.094 -0.084 0.000 1.035 119 V CA -0.187 62.169 62.300 0.092 0.000 0.896 119 V CB 1.486 33.387 31.823 0.130 0.000 0.986 119 V HN 0.914 nan 8.190 nan 0.000 0.447 120 H N 3.474 122.596 119.070 0.088 0.000 2.595 120 H HA 0.321 4.876 4.556 -0.002 0.000 0.346 120 H C 0.626 176.077 175.328 0.206 0.000 1.181 120 H CA -0.019 56.089 56.048 0.100 0.000 1.242 120 H CB 2.143 31.943 29.762 0.064 0.000 1.652 120 H HN 0.855 nan 8.280 nan 0.000 0.548 121 E N 1.332 121.711 120.200 0.298 0.000 2.077 121 E HA -0.109 4.239 4.350 -0.004 0.000 0.193 121 E C -0.327 176.406 176.600 0.222 0.000 0.989 121 E CA 1.223 57.778 56.400 0.258 0.000 0.800 121 E CB 0.360 30.159 29.700 0.165 0.000 0.746 121 E HN 0.430 nan 8.360 nan 0.000 0.452 122 K N -0.628 119.856 120.400 0.140 0.000 2.316 122 K HA 0.573 4.890 4.320 -0.004 0.000 0.234 122 K C -0.739 175.839 176.600 -0.037 0.000 1.054 122 K CA -0.602 55.685 56.287 0.001 0.000 0.879 122 K CB 1.484 33.999 32.500 0.024 0.000 1.252 122 K HN 0.016 nan 8.250 nan 0.000 0.471 123 A N 1.189 123.964 122.820 -0.075 0.000 2.425 123 A HA 0.035 4.353 4.320 -0.004 0.000 0.249 123 A C -0.276 177.321 177.584 0.022 0.000 1.084 123 A CA -0.045 51.970 52.037 -0.038 0.000 0.781 123 A CB 0.051 19.026 19.000 -0.042 0.000 1.019 123 A HN 0.674 nan 8.150 nan 0.000 0.490 124 D N 1.252 121.692 120.400 0.067 0.000 2.348 124 D HA 0.139 4.776 4.640 -0.004 0.000 0.253 124 D C 0.254 176.633 176.300 0.132 0.000 1.161 124 D CA -0.161 53.928 54.000 0.148 0.000 0.876 124 D CB 1.000 41.971 40.800 0.284 0.000 1.160 124 D HN 0.525 nan 8.370 nan 0.000 0.459 125 D N 3.606 124.080 120.400 0.124 0.000 2.336 125 D HA -0.034 4.603 4.640 -0.004 0.000 0.229 125 D C 1.127 177.490 176.300 0.105 0.000 1.061 125 D CA -0.133 53.920 54.000 0.088 0.000 0.875 125 D CB -0.547 40.289 40.800 0.059 0.000 0.904 125 D HN 0.547 nan 8.370 nan 0.000 0.525 126 L N -1.429 119.897 121.223 0.172 0.000 4.040 126 L HA -0.253 4.084 4.340 -0.004 0.000 0.410 126 L C 1.515 178.398 176.870 0.021 0.000 1.187 126 L CA 0.161 55.044 54.840 0.072 0.000 0.956 126 L CB -2.170 39.902 42.059 0.023 0.000 2.022 126 L HN 0.432 nan 8.230 nan 0.000 0.897 127 G N -1.208 107.673 108.800 0.135 0.000 2.320 127 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.242 127 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.242 127 G C 0.672 175.595 174.900 0.038 0.000 1.033 127 G CA 0.394 45.546 45.100 0.087 0.000 0.620 127 G HN 0.284 nan 8.290 nan 0.000 0.517 128 K N 2.086 122.501 120.400 0.026 0.000 2.627 128 K HA 0.315 4.632 4.320 -0.004 0.000 0.212 128 K C 1.336 177.946 176.600 0.017 0.000 1.041 128 K CA 0.603 56.898 56.287 0.012 0.000 1.205 128 K CB 0.132 32.635 32.500 0.005 0.000 0.936 128 K HN 0.547 nan 8.250 nan 0.000 0.489 129 G N -0.751 108.064 108.800 0.025 0.000 2.557 129 G HA2 0.313 4.270 3.960 -0.004 0.000 0.292 129 G HA3 0.313 4.270 3.960 -0.004 0.000 0.292 129 G C 0.973 175.880 174.900 0.012 0.000 1.237 129 G CA -0.377 44.735 45.100 0.020 0.000 0.978 129 G HN 0.164 nan 8.290 nan 0.000 0.498 130 G N -0.653 108.152 108.800 0.009 0.000 2.679 130 G HA2 0.134 4.091 3.960 -0.004 0.000 0.212 130 G HA3 0.134 4.091 3.960 -0.004 0.000 0.212 130 G C 0.611 175.512 174.900 0.003 0.000 1.137 130 G CA 0.858 45.961 45.100 0.005 0.000 0.787 130 G HN 0.844 nan 8.290 nan 0.000 0.534 131 N N -1.821 116.881 118.700 0.003 0.000 2.902 131 N HA 0.148 4.885 4.740 -0.004 0.000 0.268 131 N C 0.552 176.060 175.510 -0.003 0.000 1.450 131 N CA -0.609 52.440 53.050 -0.001 0.000 0.819 131 N CB 0.905 39.392 38.487 -0.001 0.000 1.540 131 N HN -0.029 nan 8.380 nan 0.000 0.545 132 E N -0.169 120.027 120.200 -0.007 0.000 2.077 132 E HA -0.240 4.108 4.350 -0.004 0.000 0.193 132 E C 1.036 177.626 176.600 -0.018 0.000 0.989 132 E CA 1.182 57.575 56.400 -0.010 0.000 0.800 132 E CB -0.003 29.690 29.700 -0.011 0.000 0.746 132 E HN 0.727 nan 8.360 nan 0.000 0.452 133 E N 0.052 120.239 120.200 -0.022 0.000 2.204 133 E HA -0.186 4.162 4.350 -0.004 0.000 0.195 133 E C 1.951 178.521 176.600 -0.051 0.000 0.990 133 E CA 1.012 57.388 56.400 -0.040 0.000 0.821 133 E CB -0.115 29.565 29.700 -0.032 0.000 0.750 133 E HN 0.157 nan 8.360 nan 0.000 0.477 134 S N -0.297 115.392 115.700 -0.019 0.000 2.383 134 S HA -0.168 4.300 4.470 -0.004 0.000 0.229 134 S C 2.033 176.659 174.600 0.044 0.000 1.030 134 S CA 1.944 60.150 58.200 0.010 0.000 1.002 134 S CB -0.524 62.691 63.200 0.025 0.000 0.829 134 S HN 0.572 nan 8.310 nan 0.000 0.467 135 T N -2.066 112.499 114.554 0.018 0.000 3.148 135 T HA 0.254 4.602 4.350 -0.004 0.000 0.253 135 T C 1.286 175.998 174.700 0.020 0.000 1.134 135 T CA 0.382 62.498 62.100 0.026 0.000 1.051 135 T CB -0.013 68.853 68.868 -0.002 0.000 0.959 135 T HN 0.413 nan 8.240 nan 0.000 0.525 136 K N 0.420 120.793 120.400 -0.045 0.000 2.353 136 K HA 0.148 4.465 4.320 -0.004 0.000 0.206 136 K C 2.320 178.706 176.600 -0.357 0.000 1.191 136 K CA 0.982 57.210 56.287 -0.099 0.000 0.897 136 K CB 0.525 32.960 32.500 -0.109 0.000 1.283 136 K HN 0.389 nan 8.250 nan 0.000 0.477 137 T N -3.781 110.486 114.554 -0.478 0.000 2.964 137 T HA 0.230 4.578 4.350 -0.004 0.000 0.250 137 T C 1.377 175.656 174.700 -0.701 0.000 0.982 137 T CA 0.671 62.370 62.100 -0.668 0.000 0.959 137 T CB 1.062 69.752 68.868 -0.297 0.000 1.141 137 T HN 0.305 nan 8.240 nan 0.000 0.494 138 G N 2.407 110.928 108.800 -0.465 0.000 2.176 138 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.253 138 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.253 138 G C 0.341 175.227 174.900 -0.023 0.000 0.979 138 G CA 0.074 45.097 45.100 -0.129 0.000 0.641 138 G HN 0.678 nan 8.290 nan 0.000 0.530 139 N N -1.729 116.937 118.700 -0.056 0.000 2.740 139 N HA -0.231 4.507 4.740 -0.004 0.000 0.248 139 N C 1.110 176.619 175.510 -0.001 0.000 1.062 139 N CA 1.445 54.486 53.050 -0.015 0.000 0.704 139 N CB -1.363 37.124 38.487 0.000 0.000 0.968 139 N HN 1.649 nan 8.380 nan 0.000 0.547 140 A N -0.335 122.465 122.820 -0.034 0.000 2.337 140 A HA 0.533 4.851 4.320 -0.004 0.000 0.227 140 A C 1.472 179.095 177.584 0.064 0.000 1.259 140 A CA 1.130 53.143 52.037 -0.039 0.000 0.870 140 A CB -0.060 18.835 19.000 -0.175 0.000 0.927 140 A HN 1.148 nan 8.150 nan 0.000 0.497 141 G N -0.474 108.384 108.800 0.097 0.000 2.642 141 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.231 141 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.231 141 G C 0.182 175.256 174.900 0.291 0.000 1.338 141 G CA -0.320 44.876 45.100 0.159 0.000 0.883 141 G HN 0.868 nan 8.290 nan 0.000 0.570 142 S N 0.220 116.041 115.700 0.202 0.000 2.569 142 S HA 0.315 4.783 4.470 -0.004 0.000 0.274 142 S C 0.948 175.614 174.600 0.109 0.000 1.353 142 S CA 0.172 58.461 58.200 0.148 0.000 1.023 142 S CB 0.372 63.620 63.200 0.080 0.000 0.876 142 S HN 0.640 nan 8.310 nan 0.000 0.540 143 R N 1.973 122.444 120.500 -0.047 0.000 2.220 143 R HA 0.230 4.567 4.340 -0.004 0.000 0.340 143 R C 0.613 176.825 176.300 -0.147 0.000 1.076 143 R CA -0.213 55.726 56.100 -0.267 0.000 0.920 143 R CB 0.114 30.257 30.300 -0.261 0.000 1.062 143 R HN 0.583 nan 8.270 nan 0.000 0.469 144 L N 1.328 122.473 121.223 -0.131 0.000 2.209 144 L HA 0.191 4.529 4.340 -0.004 0.000 0.207 144 L C 0.872 177.697 176.870 -0.075 0.000 1.094 144 L CA 0.567 55.364 54.840 -0.072 0.000 0.790 144 L CB -0.008 42.021 42.059 -0.050 0.000 0.932 144 L HN 0.599 nan 8.230 nan 0.000 0.447 145 A N -0.938 121.826 122.820 -0.092 0.000 2.612 145 A HA 0.626 4.944 4.320 -0.004 0.000 0.293 145 A C -1.139 176.402 177.584 -0.071 0.000 1.075 145 A CA -0.486 51.510 52.037 -0.067 0.000 0.680 145 A CB 1.352 20.324 19.000 -0.046 0.000 1.279 145 A HN 0.254 nan 8.150 nan 0.000 0.411 146 c N -1.065 117.504 118.600 -0.051 0.000 3.306 146 c HA 1.051 5.618 4.570 -0.004 0.000 0.335 146 c C 0.075 174.150 174.090 -0.024 0.000 1.382 146 c CA -0.015 56.287 56.329 -0.046 0.000 1.254 146 c CB 1.189 43.651 42.510 -0.081 0.000 1.555 146 c HN 2.551 nan 8.230 nan 0.000 0.463 147 G N -0.309 108.482 108.800 -0.016 0.000 2.576 147 G HA2 0.640 4.597 3.960 -0.004 0.000 0.290 147 G HA3 0.640 4.597 3.960 -0.004 0.000 0.290 147 G C -1.774 173.118 174.900 -0.015 0.000 1.442 147 G CA -0.434 44.660 45.100 -0.010 0.000 0.792 147 G HN 1.366 nan 8.290 nan 0.000 0.491 148 V N 0.979 120.882 119.914 -0.019 0.000 2.546 148 V HA 0.349 4.467 4.120 -0.004 0.000 0.284 148 V C 0.489 176.557 176.094 -0.043 0.000 1.050 148 V CA -0.428 61.851 62.300 -0.034 0.000 0.981 148 V CB 1.306 33.111 31.823 -0.029 0.000 0.990 148 V HN 0.537 nan 8.190 nan 0.000 0.474 149 I N 4.232 124.750 120.570 -0.087 0.000 2.396 149 I HA 0.427 4.594 4.170 -0.004 0.000 0.289 149 I C 0.977 177.027 176.117 -0.112 0.000 1.056 149 I CA 0.531 61.756 61.300 -0.126 0.000 1.365 149 I CB 0.725 38.550 38.000 -0.292 0.000 1.407 149 I HN 0.750 nan 8.210 nan 0.000 0.509 150 G N 6.514 115.274 108.800 -0.067 0.000 2.454 150 G HA2 0.672 4.629 3.960 -0.004 0.000 0.329 150 G HA3 0.672 4.629 3.960 -0.004 0.000 0.329 150 G C -0.459 174.416 174.900 -0.042 0.000 1.177 150 G CA -0.808 44.261 45.100 -0.050 0.000 0.951 150 G HN 0.477 nan 8.290 nan 0.000 0.485 151 I N 1.061 121.611 120.570 -0.034 0.000 2.588 151 I HA 0.355 4.523 4.170 -0.004 0.000 0.283 151 I C 0.908 177.025 176.117 -0.000 0.000 1.119 151 I CA 0.086 61.375 61.300 -0.018 0.000 1.419 151 I CB 1.165 39.155 38.000 -0.016 0.000 1.394 151 I HN 0.506 nan 8.210 nan 0.000 0.562 152 A N 5.916 128.745 122.820 0.016 0.000 2.350 152 A HA 0.479 4.797 4.320 -0.004 0.000 0.318 152 A C -0.325 177.278 177.584 0.032 0.000 1.132 152 A CA -0.595 51.457 52.037 0.025 0.000 0.811 152 A CB 1.321 20.343 19.000 0.036 0.000 1.313 152 A HN 0.726 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481