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 3pkj_1_F DATA FIRST_RESID 11 DATA SEQUENCE ADKGKCGLPE IFDPPEELER KVWELARLVW QSSSVVFHTG AGISTASGIP DATA SEQUENCE DFRGPHGVWT MEERGLAPKF DTTFESARPT QTHMALVQLE RVGLLRFLVS DATA SEQUENCE QNVDGLHVRS GFPRDKLAEL HGNMFVEECA KCKTQYVRDT VVGTMGLKAT DATA SEQUENCE GRLCTVXXXX XXXACRGELR DTILDWEDSL PDRDLALADE ASRNADLSIT DATA SEQUENCE LGTSLQIRPS GNLPLATKRR GGRLVIVNLQ PTKHDRHADL RIHGYVDEVM DATA SEQUENCE TRLMEHLGLE IPAWDGPRVL ERALPPLPRP PTPK 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 176.999 177.584 -0.975 0.000 1.274 11 A CA 0.000 51.383 52.037 -1.090 0.000 0.836 11 A CB 0.000 18.669 19.000 -0.551 0.000 0.831 12 D N 0.651 120.587 120.400 -0.773 0.000 2.359 12 D HA 0.591 5.231 4.640 -0.000 0.000 0.230 12 D C 0.980 177.073 176.300 -0.345 0.000 1.118 12 D CA 0.819 54.553 54.000 -0.443 0.000 0.844 12 D CB 1.498 42.164 40.800 -0.223 0.000 1.059 12 D HN 0.410 nan 8.370 nan 0.000 0.493 13 K N 2.463 122.663 120.400 -0.332 0.000 2.044 13 K HA 0.483 4.803 4.320 -0.000 0.000 0.204 13 K C 1.342 177.939 176.600 -0.004 0.000 1.045 13 K CA 0.992 57.172 56.287 -0.177 0.000 0.951 13 K CB -0.806 31.381 32.500 -0.522 0.000 0.738 13 K HN 0.847 nan 8.250 nan 0.000 0.443 14 G N -1.511 107.275 108.800 -0.023 0.000 2.297 14 G HA2 0.122 4.082 3.960 -0.000 0.000 0.209 14 G HA3 0.122 4.082 3.960 -0.000 0.000 0.209 14 G C -1.201 173.723 174.900 0.039 0.000 1.267 14 G CA -0.093 45.019 45.100 0.019 0.000 1.127 14 G HN 0.562 nan 8.290 nan 0.000 0.498 15 K N -0.523 119.906 120.400 0.048 0.000 2.338 15 K HA 0.541 4.861 4.320 -0.000 0.000 0.290 15 K C 0.106 176.759 176.600 0.088 0.000 1.069 15 K CA 0.050 56.367 56.287 0.050 0.000 0.941 15 K CB 0.135 32.653 32.500 0.030 0.000 1.023 15 K HN 0.822 nan 8.250 nan 0.000 0.477 16 C N 0.885 120.245 119.300 0.099 0.000 2.454 16 C HA 0.762 5.222 4.460 -0.000 0.000 0.336 16 C C 1.608 176.657 174.990 0.098 0.000 1.189 16 C CA -0.218 58.881 59.018 0.135 0.000 1.877 16 C CB 0.826 28.677 27.740 0.185 0.000 2.348 16 C HN 1.149 nan 8.230 nan 0.000 0.508 17 G N 2.208 111.068 108.800 0.101 0.000 2.305 17 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.287 17 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.287 17 G C -0.097 174.837 174.900 0.057 0.000 1.036 17 G CA -0.019 45.130 45.100 0.082 0.000 0.887 17 G HN 0.722 nan 8.290 nan 0.000 0.505 18 L N 0.287 121.537 121.223 0.044 0.000 2.461 18 L HA 0.290 4.629 4.340 -0.000 0.000 0.272 18 L C -1.300 175.574 176.870 0.007 0.000 1.197 18 L CA -1.656 53.197 54.840 0.022 0.000 0.836 18 L CB 0.370 42.437 42.059 0.014 0.000 1.105 18 L HN -0.001 nan 8.230 nan 0.000 0.477 19 P HA 0.064 nan 4.420 nan 0.000 0.268 19 P C -1.007 176.255 177.300 -0.063 0.000 1.205 19 P CA -0.170 62.922 63.100 -0.013 0.000 0.771 19 P CB 0.429 32.124 31.700 -0.009 0.000 0.858 20 E N 0.865 121.011 120.200 -0.089 0.000 2.331 20 E HA 0.302 4.652 4.350 -0.000 0.000 0.272 20 E C -0.437 175.941 176.600 -0.369 0.000 1.036 20 E CA -0.524 55.713 56.400 -0.273 0.000 0.864 20 E CB 0.742 30.221 29.700 -0.368 0.000 1.035 20 E HN 0.200 nan 8.360 nan 0.000 0.408 21 I N 3.039 123.309 120.570 -0.500 0.000 2.441 21 I HA 0.397 4.567 4.170 -0.000 0.000 0.295 21 I C -0.545 175.233 176.117 -0.566 0.000 0.994 21 I CA -0.784 60.243 61.300 -0.454 0.000 1.144 21 I CB 0.320 37.930 38.000 -0.649 0.000 1.314 21 I HN 0.417 nan 8.210 nan 0.000 0.445 22 F N 2.079 121.980 119.950 -0.080 0.000 2.518 22 F HA 0.494 5.021 4.527 -0.000 0.000 0.323 22 F C 0.243 176.038 175.800 -0.007 0.000 1.129 22 F CA -0.873 57.105 58.000 -0.037 0.000 0.920 22 F CB 1.273 40.248 39.000 -0.041 0.000 1.160 22 F HN 0.398 nan 8.300 nan 0.000 0.440 23 D N 5.048 125.558 120.400 0.183 0.000 2.350 23 D HA 0.196 4.836 4.640 -0.000 0.000 0.249 23 D C -2.077 174.300 176.300 0.128 0.000 1.119 23 D CA -0.962 53.118 54.000 0.133 0.000 0.886 23 D CB 1.023 41.897 40.800 0.122 0.000 1.195 23 D HN 0.172 nan 8.370 nan 0.000 0.437 24 P HA 0.109 nan 4.420 nan 0.000 0.270 24 P C -2.070 175.279 177.300 0.082 0.000 1.223 24 P CA -1.113 62.035 63.100 0.080 0.000 0.785 24 P CB 0.212 31.949 31.700 0.061 0.000 0.923 25 P HA -0.210 nan 4.420 nan 0.000 0.216 25 P C 1.681 179.035 177.300 0.090 0.000 1.150 25 P CA 2.476 65.624 63.100 0.079 0.000 0.843 25 P CB -0.385 31.355 31.700 0.066 0.000 0.787 26 E N 0.134 120.382 120.200 0.081 0.000 2.047 26 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 26 E C 2.099 178.757 176.600 0.097 0.000 0.987 26 E CA 1.652 58.103 56.400 0.086 0.000 0.799 26 E CB -1.598 28.142 29.700 0.066 0.000 0.752 26 E HN 0.229 nan 8.360 nan 0.000 0.449 27 E N -0.530 119.723 120.200 0.087 0.000 2.150 27 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 27 E C 2.176 178.838 176.600 0.103 0.000 0.985 27 E CA 1.000 57.454 56.400 0.089 0.000 0.814 27 E CB -0.383 29.364 29.700 0.077 0.000 0.752 27 E HN 0.530 nan 8.360 nan 0.000 0.466 28 L N 0.996 122.282 121.223 0.104 0.000 2.027 28 L HA 0.004 4.344 4.340 -0.000 0.000 0.206 28 L C 2.742 179.683 176.870 0.118 0.000 1.074 28 L CA 2.892 57.792 54.840 0.100 0.000 0.745 28 L CB -0.960 41.156 42.059 0.094 0.000 0.898 28 L HN 0.417 nan 8.230 nan 0.000 0.433 29 E N -0.124 120.168 120.200 0.153 0.000 2.077 29 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 29 E C 2.405 179.218 176.600 0.356 0.000 0.989 29 E CA 2.171 58.712 56.400 0.235 0.000 0.800 29 E CB -1.174 28.678 29.700 0.253 0.000 0.746 29 E HN 0.610 nan 8.360 nan 0.000 0.452 30 R N 0.222 120.890 120.500 0.280 0.000 2.092 30 R HA 0.063 4.403 4.340 -0.000 0.000 0.231 30 R C 2.810 179.263 176.300 0.255 0.000 1.119 30 R CA 2.605 58.871 56.100 0.276 0.000 0.970 30 R CB -1.573 28.824 30.300 0.161 0.000 0.864 30 R HN 0.758 nan 8.270 nan 0.000 0.440 31 K N 0.275 120.781 120.400 0.177 0.000 2.097 31 K HA 0.144 4.464 4.320 -0.000 0.000 0.205 31 K C 2.380 179.048 176.600 0.114 0.000 1.050 31 K CA 1.389 57.751 56.287 0.124 0.000 0.938 31 K CB -0.870 31.678 32.500 0.080 0.000 0.718 31 K HN 0.301 nan 8.250 nan 0.000 0.442 32 V N -1.075 118.903 119.914 0.105 0.000 2.427 32 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 32 V C 2.177 178.334 176.094 0.105 0.000 1.051 32 V CA 1.326 63.624 62.300 -0.004 0.000 1.048 32 V CB -0.748 30.972 31.823 -0.172 0.000 0.666 32 V HN 0.728 nan 8.190 nan 0.000 0.456 33 W N 0.329 121.798 121.300 0.282 0.000 2.388 33 W HA -0.143 4.517 4.660 -0.000 0.000 0.294 33 W C 2.594 179.194 176.519 0.134 0.000 1.212 33 W CA 1.389 58.864 57.345 0.217 0.000 1.271 33 W CB -0.005 29.503 29.460 0.081 0.000 1.126 33 W HN 0.195 nan 8.180 nan 0.000 0.535 34 E N 0.454 120.844 120.200 0.317 0.000 2.106 34 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 34 E C 1.957 178.627 176.600 0.118 0.000 0.984 34 E CA 1.181 57.698 56.400 0.195 0.000 0.806 34 E CB -0.503 29.280 29.700 0.139 0.000 0.750 34 E HN 0.146 nan 8.360 nan 0.000 0.458 35 L N 0.209 121.471 121.223 0.065 0.000 2.056 35 L HA 0.019 4.359 4.340 -0.000 0.000 0.207 35 L C 2.149 178.965 176.870 -0.090 0.000 1.078 35 L CA 2.193 57.020 54.840 -0.021 0.000 0.749 35 L CB -0.995 41.033 42.059 -0.051 0.000 0.901 35 L HN 0.161 nan 8.230 nan 0.000 0.433 36 A N -0.293 122.448 122.820 -0.133 0.000 1.908 36 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 36 A C 2.564 179.901 177.584 -0.411 0.000 1.181 36 A CA 1.856 53.611 52.037 -0.470 0.000 0.627 36 A CB -0.705 18.001 19.000 -0.491 0.000 0.818 36 A HN 0.522 nan 8.150 nan 0.000 0.445 37 R N -0.653 119.917 120.500 0.118 0.000 2.081 37 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 37 R C 2.037 178.464 176.300 0.211 0.000 1.131 37 R CA 1.804 58.122 56.100 0.363 0.000 0.960 37 R CB -0.495 29.991 30.300 0.311 0.000 0.856 37 R HN 0.374 nan 8.270 nan 0.000 0.436 38 L N -0.167 121.108 121.223 0.085 0.000 2.083 38 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 38 L C 2.560 179.440 176.870 0.017 0.000 1.083 38 L CA 1.137 56.004 54.840 0.045 0.000 0.752 38 L CB -0.732 41.330 42.059 0.004 0.000 0.899 38 L HN 0.238 nan 8.230 nan 0.000 0.433 39 V N -2.466 117.411 119.914 -0.062 0.000 2.307 39 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 39 V C 2.376 178.482 176.094 0.020 0.000 1.045 39 V CA 1.717 63.964 62.300 -0.087 0.000 1.024 39 V CB -0.654 31.045 31.823 -0.206 0.000 0.651 39 V HN 0.614 nan 8.190 nan 0.000 0.449 40 W N 0.379 121.721 121.300 0.071 0.000 2.363 40 W HA -0.133 4.527 4.660 0.000 0.000 0.296 40 W C 2.471 179.021 176.519 0.053 0.000 1.212 40 W CA 1.279 58.664 57.345 0.067 0.000 1.260 40 W CB -0.778 28.730 29.460 0.081 0.000 1.131 40 W HN 0.382 nan 8.180 nan 0.000 0.530 41 Q N -0.579 119.379 119.800 0.264 0.000 2.398 41 Q HA 0.016 4.356 4.340 -0.000 0.000 0.204 41 Q C 0.655 176.719 176.000 0.107 0.000 0.932 41 Q CA 0.398 56.299 55.803 0.162 0.000 0.916 41 Q CB 0.106 28.927 28.738 0.137 0.000 1.024 41 Q HN -0.099 nan 8.270 nan 0.000 0.504 42 S N -0.126 115.629 115.700 0.092 0.000 2.554 42 S HA 0.187 4.657 4.470 -0.000 0.000 0.278 42 S C 0.658 175.296 174.600 0.062 0.000 1.242 42 S CA -0.576 57.658 58.200 0.058 0.000 1.051 42 S CB 1.757 64.974 63.200 0.029 0.000 0.986 42 S HN 0.102 nan 8.310 nan 0.000 0.502 43 S N 1.614 117.344 115.700 0.049 0.000 2.404 43 S HA 0.072 4.542 4.470 -0.000 0.000 0.223 43 S C 0.929 175.556 174.600 0.046 0.000 1.040 43 S CA 0.172 58.401 58.200 0.048 0.000 0.957 43 S CB 0.150 63.373 63.200 0.037 0.000 0.826 43 S HN 0.607 nan 8.310 nan 0.000 0.491 44 S N 2.079 117.801 115.700 0.036 0.000 2.577 44 S HA 0.498 4.968 4.470 -0.000 0.000 0.294 44 S C -0.802 173.817 174.600 0.031 0.000 1.161 44 S CA -0.536 57.687 58.200 0.038 0.000 1.143 44 S CB 0.332 63.547 63.200 0.026 0.000 0.991 44 S HN 0.059 nan 8.310 nan 0.000 0.475 45 V N 5.773 125.714 119.914 0.046 0.000 2.383 45 V HA 0.487 4.607 4.120 -0.000 0.000 0.275 45 V C -0.136 175.984 176.094 0.044 0.000 1.036 45 V CA -0.568 61.738 62.300 0.011 0.000 0.889 45 V CB 1.425 33.262 31.823 0.024 0.000 0.985 45 V HN 0.619 nan 8.190 nan 0.000 0.459 46 V N 5.902 125.794 119.914 -0.038 0.000 2.409 46 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 46 V C -0.523 175.453 176.094 -0.196 0.000 1.020 46 V CA -0.497 61.784 62.300 -0.031 0.000 0.848 46 V CB 1.557 33.364 31.823 -0.027 0.000 0.990 46 V HN 0.652 nan 8.190 nan 0.000 0.430 47 F N 3.692 123.527 119.950 -0.192 0.000 2.404 47 F HA 0.531 5.058 4.527 -0.000 0.000 0.339 47 F C 0.713 176.293 175.800 -0.365 0.000 1.105 47 F CA -0.291 57.592 58.000 -0.195 0.000 1.087 47 F CB 1.087 39.989 39.000 -0.164 0.000 1.143 47 F HN 0.453 nan 8.300 nan 0.000 0.491 48 H N 1.493 120.625 119.070 0.103 0.000 2.587 48 H HA 0.346 4.902 4.556 -0.000 0.000 0.325 48 H C -0.355 175.003 175.328 0.050 0.000 1.012 48 H CA -0.527 55.548 56.048 0.045 0.000 1.213 48 H CB 1.686 31.462 29.762 0.022 0.000 1.431 48 H HN 0.611 nan 8.280 nan 0.000 0.492 49 T N 0.851 115.464 114.554 0.099 0.000 2.887 49 T HA 0.708 5.058 4.350 -0.000 0.000 0.288 49 T C 0.473 175.226 174.700 0.089 0.000 1.021 49 T CA -0.825 61.326 62.100 0.084 0.000 1.000 49 T CB 2.447 71.360 68.868 0.075 0.000 1.034 49 T HN 0.598 nan 8.240 nan 0.000 0.467 50 G N -0.089 108.762 108.800 0.085 0.000 3.251 50 G HA2 0.632 4.592 3.960 -0.000 0.000 0.248 50 G HA3 0.632 4.592 3.960 -0.000 0.000 0.248 50 G C 0.906 175.874 174.900 0.113 0.000 1.320 50 G CA -0.426 44.741 45.100 0.111 0.000 0.982 50 G HN 1.053 nan 8.290 nan 0.000 0.575 51 A N -0.877 122.043 122.820 0.167 0.000 2.172 51 A HA 0.200 4.520 4.320 -0.000 0.000 0.216 51 A C 2.340 179.950 177.584 0.043 0.000 1.154 51 A CA 2.045 54.163 52.037 0.135 0.000 0.701 51 A CB -0.727 18.392 19.000 0.198 0.000 0.789 51 A HN 1.102 nan 8.150 nan 0.000 0.465 52 G N 0.865 109.689 108.800 0.040 0.000 2.443 52 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.219 52 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.219 52 G C 1.377 176.274 174.900 -0.004 0.000 1.131 52 G CA 1.066 46.173 45.100 0.011 0.000 0.775 52 G HN 0.871 nan 8.290 nan 0.000 0.547 53 I N -2.530 118.022 120.570 -0.031 0.000 3.251 53 I HA 0.244 4.414 4.170 -0.000 0.000 0.277 53 I C 1.572 177.667 176.117 -0.036 0.000 1.268 53 I CA 0.826 62.066 61.300 -0.101 0.000 1.449 53 I CB 0.473 38.323 38.000 -0.250 0.000 1.083 53 I HN -0.076 nan 8.210 nan 0.000 0.464 54 S N 0.295 116.009 115.700 0.024 0.000 2.578 54 S HA 0.068 4.538 4.470 -0.000 0.000 0.231 54 S C 1.707 176.290 174.600 -0.028 0.000 0.994 54 S CA 0.513 58.751 58.200 0.063 0.000 0.956 54 S CB 0.021 63.270 63.200 0.082 0.000 0.870 54 S HN 0.697 nan 8.310 nan 0.000 0.494 55 T N 0.285 114.816 114.554 -0.038 0.000 2.857 55 T HA 0.102 4.452 4.350 -0.000 0.000 0.266 55 T C 1.905 176.567 174.700 -0.065 0.000 1.048 55 T CA 0.902 62.961 62.100 -0.069 0.000 1.139 55 T CB -0.392 68.452 68.868 -0.040 0.000 0.874 55 T HN 0.281 nan 8.240 nan 0.000 0.455 56 A N 1.865 124.661 122.820 -0.040 0.000 2.216 56 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 56 A C 2.409 179.949 177.584 -0.074 0.000 1.160 56 A CA 1.281 53.283 52.037 -0.058 0.000 0.725 56 A CB -0.777 18.194 19.000 -0.047 0.000 0.784 56 A HN 0.698 nan 8.150 nan 0.000 0.472 57 S N -3.007 112.645 115.700 -0.080 0.000 2.524 57 S HA 0.436 4.906 4.470 -0.000 0.000 0.215 57 S C 1.312 175.848 174.600 -0.106 0.000 0.986 57 S CA 0.831 58.968 58.200 -0.106 0.000 0.911 57 S CB 0.273 63.389 63.200 -0.139 0.000 0.805 57 S HN 1.660 nan 8.310 nan 0.000 0.501 58 G N 1.196 109.927 108.800 -0.114 0.000 2.201 58 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.212 58 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.212 58 G C -0.102 174.677 174.900 -0.201 0.000 0.994 58 G CA -0.251 44.773 45.100 -0.127 0.000 0.644 58 G HN 0.519 nan 8.290 nan 0.000 0.508 59 I N 3.822 124.259 120.570 -0.221 0.000 2.312 59 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 59 I C -1.597 174.264 176.117 -0.427 0.000 1.031 59 I CA -2.234 58.855 61.300 -0.350 0.000 1.293 59 I CB 1.338 39.241 38.000 -0.162 0.000 1.403 59 I HN -0.066 nan 8.210 nan 0.000 0.484 60 P HA 0.111 nan 4.420 nan 0.000 0.274 60 P C -1.044 175.952 177.300 -0.506 0.000 1.231 60 P CA -0.360 62.427 63.100 -0.521 0.000 0.790 60 P CB 0.792 32.133 31.700 -0.598 0.000 0.951 61 D N 0.717 120.908 120.400 -0.350 0.000 2.425 61 D HA 0.099 4.739 4.640 -0.000 0.000 0.274 61 D C 0.624 176.614 176.300 -0.516 0.000 1.242 61 D CA 0.040 53.848 54.000 -0.320 0.000 1.060 61 D CB -0.275 40.478 40.800 -0.078 0.000 1.112 61 D HN 0.249 nan 8.370 nan 0.000 0.561 62 F N -1.769 118.090 119.950 -0.151 0.000 2.453 62 F HA 0.328 4.855 4.527 -0.000 0.000 0.284 62 F C 2.201 177.963 175.800 -0.063 0.000 1.065 62 F CA -0.053 57.772 58.000 -0.291 0.000 1.411 62 F CB 0.248 39.068 39.000 -0.300 0.000 1.131 62 F HN 0.002 nan 8.300 nan 0.000 0.582 63 R N 0.021 120.664 120.500 0.239 0.000 2.508 63 R HA 0.271 4.611 4.340 -0.000 0.000 0.300 63 R C 0.864 177.241 176.300 0.128 0.000 0.970 63 R CA -0.095 56.141 56.100 0.227 0.000 1.102 63 R CB 0.427 30.880 30.300 0.253 0.000 1.246 63 R HN 0.164 nan 8.270 nan 0.000 0.539 64 G N 1.708 110.555 108.800 0.080 0.000 2.651 64 G HA2 0.088 4.048 3.960 -0.000 0.000 0.260 64 G HA3 0.088 4.048 3.960 -0.000 0.000 0.260 64 G C -1.498 173.450 174.900 0.081 0.000 1.216 64 G CA -1.071 44.060 45.100 0.052 0.000 0.913 64 G HN -0.144 nan 8.290 nan 0.000 0.535 65 P HA -0.149 nan 4.420 nan 0.000 0.217 65 P C 0.492 178.012 177.300 0.368 0.000 1.151 65 P CA 1.487 64.694 63.100 0.178 0.000 0.849 65 P CB 0.125 31.899 31.700 0.123 0.000 0.787 66 H N -1.449 117.613 119.070 -0.014 0.000 2.475 66 H HA 0.425 4.981 4.556 -0.000 0.000 0.276 66 H C 1.162 176.437 175.328 -0.088 0.000 1.126 66 H CA -0.788 55.236 56.048 -0.040 0.000 1.023 66 H CB -0.484 29.250 29.762 -0.047 0.000 1.669 66 H HN 0.025 nan 8.280 nan 0.000 0.573 67 G N -0.166 108.649 108.800 0.025 0.000 2.636 67 G HA2 0.182 4.142 3.960 -0.000 0.000 0.246 67 G HA3 0.182 4.142 3.960 -0.000 0.000 0.246 67 G C 1.228 176.051 174.900 -0.127 0.000 1.216 67 G CA -0.254 44.795 45.100 -0.085 0.000 0.854 67 G HN 0.198 nan 8.290 nan 0.000 0.572 68 V N 0.127 119.854 119.914 -0.312 0.000 2.233 68 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 68 V C 2.369 178.430 176.094 -0.054 0.000 1.050 68 V CA 2.199 64.301 62.300 -0.330 0.000 1.010 68 V CB -0.957 30.462 31.823 -0.673 0.000 0.637 68 V HN 0.844 nan 8.190 nan 0.000 0.444 69 W N -0.058 121.352 121.300 0.183 0.000 2.388 69 W HA -0.115 4.545 4.660 -0.000 0.000 0.294 69 W C 2.596 179.176 176.519 0.102 0.000 1.212 69 W CA 0.828 58.276 57.345 0.172 0.000 1.271 69 W CB -0.953 28.638 29.460 0.219 0.000 1.126 69 W HN 0.129 nan 8.180 nan 0.000 0.535 70 T N 0.937 115.649 114.554 0.265 0.000 2.708 70 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 70 T C 1.867 176.623 174.700 0.093 0.000 1.037 70 T CA 1.390 63.584 62.100 0.157 0.000 1.146 70 T CB -0.326 68.614 68.868 0.119 0.000 0.865 70 T HN -0.070 nan 8.240 nan 0.000 0.435 71 M N 1.209 120.841 119.600 0.052 0.000 2.175 71 M HA 0.034 4.514 4.480 -0.000 0.000 0.264 71 M C 2.184 178.514 176.300 0.050 0.000 1.063 71 M CA 1.147 56.450 55.300 0.003 0.000 1.119 71 M CB -1.144 31.430 32.600 -0.043 0.000 1.377 71 M HN 0.356 nan 8.290 nan 0.000 0.415 72 E N 0.209 120.480 120.200 0.117 0.000 2.077 72 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 72 E C 1.913 178.578 176.600 0.109 0.000 0.989 72 E CA 1.125 57.612 56.400 0.145 0.000 0.800 72 E CB -0.027 29.831 29.700 0.262 0.000 0.746 72 E HN 0.577 nan 8.360 nan 0.000 0.452 73 E N 0.133 120.401 120.200 0.113 0.000 2.153 73 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 73 E C 1.795 178.423 176.600 0.047 0.000 0.988 73 E CA 0.673 57.118 56.400 0.076 0.000 0.811 73 E CB 0.045 29.795 29.700 0.083 0.000 0.746 73 E HN 0.083 nan 8.360 nan 0.000 0.466 74 R N -0.659 119.863 120.500 0.037 0.000 2.310 74 R HA 0.079 4.419 4.340 -0.000 0.000 0.202 74 R C 0.919 177.225 176.300 0.010 0.000 0.933 74 R CA 0.468 56.576 56.100 0.014 0.000 1.054 74 R CB 0.575 30.869 30.300 -0.009 0.000 0.985 74 R HN 0.186 nan 8.270 nan 0.000 0.489 75 G N -0.180 108.634 108.800 0.024 0.000 2.176 75 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 75 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 75 G C -0.099 174.811 174.900 0.016 0.000 1.024 75 G CA 0.418 45.531 45.100 0.023 0.000 0.755 75 G HN 0.364 nan 8.290 nan 0.000 0.507 76 L N -1.903 119.327 121.223 0.011 0.000 2.279 76 L HA 1.068 5.408 4.340 -0.000 0.000 0.262 76 L C 0.589 177.467 176.870 0.013 0.000 1.019 76 L CA -0.552 54.287 54.840 -0.002 0.000 0.823 76 L CB 1.283 43.319 42.059 -0.038 0.000 1.358 76 L HN 1.890 nan 8.230 nan 0.000 0.432 77 A N 0.978 123.804 122.820 0.010 0.000 2.312 77 A HA 0.877 5.197 4.320 -0.000 0.000 0.328 77 A C -2.330 175.256 177.584 0.004 0.000 1.158 77 A CA -1.483 50.570 52.037 0.028 0.000 0.821 77 A CB 0.152 19.177 19.000 0.042 0.000 1.170 77 A HN 0.841 nan 8.150 nan 0.000 0.490 78 P HA 0.289 nan 4.420 nan 0.000 0.271 78 P C -0.941 176.338 177.300 -0.035 0.000 1.218 78 P CA -0.280 62.776 63.100 -0.073 0.000 0.780 78 P CB 0.750 32.360 31.700 -0.151 0.000 0.901 79 K N 2.233 122.565 120.400 -0.115 0.000 2.213 79 K HA 0.445 4.765 4.320 -0.000 0.000 0.270 79 K C -1.532 174.953 176.600 -0.193 0.000 1.002 79 K CA -0.443 55.809 56.287 -0.058 0.000 0.868 79 K CB 0.009 32.490 32.500 -0.032 0.000 1.093 79 K HN 0.195 nan 8.250 nan 0.000 0.454 80 F N 3.005 122.887 119.950 -0.113 0.000 2.411 80 F HA 0.271 4.798 4.527 -0.000 0.000 0.352 80 F C 0.659 176.383 175.800 -0.126 0.000 1.123 80 F CA -0.376 57.528 58.000 -0.160 0.000 1.044 80 F CB 1.737 40.610 39.000 -0.213 0.000 1.135 80 F HN 0.609 nan 8.300 nan 0.000 0.461 81 D N 1.571 121.971 120.400 -0.001 0.000 2.342 81 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 81 D C 0.521 176.811 176.300 -0.016 0.000 1.101 81 D CA 0.538 54.528 54.000 -0.016 0.000 0.837 81 D CB 0.791 41.563 40.800 -0.048 0.000 0.938 81 D HN 0.485 nan 8.370 nan 0.000 0.508 82 T N -0.525 114.026 114.554 -0.003 0.000 2.775 82 T HA 0.242 4.592 4.350 -0.000 0.000 0.320 82 T C -1.013 173.642 174.700 -0.074 0.000 1.597 82 T CA -0.576 61.505 62.100 -0.032 0.000 1.022 82 T CB 1.561 70.398 68.868 -0.050 0.000 1.485 82 T HN -0.004 nan 8.240 nan 0.000 0.494 83 T N 0.619 115.125 114.554 -0.079 0.000 2.902 83 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 83 T C 1.073 175.724 174.700 -0.081 0.000 0.992 83 T CA -0.563 61.467 62.100 -0.118 0.000 1.015 83 T CB 0.549 69.407 68.868 -0.017 0.000 1.044 83 T HN 0.432 nan 8.240 nan 0.000 0.520 84 F N 0.467 120.445 119.950 0.047 0.000 2.216 84 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 84 F C 2.455 178.463 175.800 0.346 0.000 1.085 84 F CA 1.108 59.206 58.000 0.164 0.000 1.326 84 F CB -0.633 38.415 39.000 0.081 0.000 1.027 84 F HN 0.615 nan 8.300 nan 0.000 0.497 85 E N -0.315 120.153 120.200 0.448 0.000 2.107 85 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 85 E C 2.200 178.937 176.600 0.228 0.000 0.982 85 E CA 1.420 58.063 56.400 0.406 0.000 0.809 85 E CB -0.274 29.603 29.700 0.296 0.000 0.756 85 E HN 0.304 nan 8.360 nan 0.000 0.459 86 S N -0.029 115.759 115.700 0.147 0.000 2.593 86 S HA 0.308 4.778 4.470 -0.000 0.000 0.217 86 S C 0.965 175.602 174.600 0.062 0.000 0.966 86 S CA -0.144 58.116 58.200 0.100 0.000 0.914 86 S CB 0.178 63.414 63.200 0.060 0.000 0.776 86 S HN 0.189 nan 8.310 nan 0.000 0.523 87 A N 2.712 125.555 122.820 0.038 0.000 2.488 87 A HA 0.506 4.826 4.320 -0.000 0.000 0.249 87 A C 0.522 178.001 177.584 -0.175 0.000 1.083 87 A CA -0.734 51.268 52.037 -0.059 0.000 0.768 87 A CB 0.024 18.994 19.000 -0.051 0.000 1.017 87 A HN 0.749 nan 8.150 nan 0.000 0.496 88 R N 2.528 122.860 120.500 -0.280 0.000 2.407 88 R HA 0.627 4.967 4.340 -0.000 0.000 0.303 88 R C -3.073 172.791 176.300 -0.725 0.000 0.981 88 R CA -1.801 53.929 56.100 -0.617 0.000 0.905 88 R CB 0.521 30.608 30.300 -0.355 0.000 1.099 88 R HN 0.329 nan 8.270 nan 0.000 0.459 89 P HA -0.031 nan 4.420 nan 0.000 0.265 89 P C -0.147 176.867 177.300 -0.476 0.000 1.193 89 P CA 0.063 62.605 63.100 -0.930 0.000 0.765 89 P CB 0.767 31.883 31.700 -0.972 0.000 0.823 90 T N -0.228 114.241 114.554 -0.142 0.000 2.698 90 T HA 0.047 4.397 4.350 -0.000 0.000 0.295 90 T C 1.269 175.961 174.700 -0.012 0.000 1.007 90 T CA -0.149 61.947 62.100 -0.007 0.000 0.980 90 T CB 0.198 69.122 68.868 0.093 0.000 1.036 90 T HN 0.366 nan 8.240 nan 0.000 0.526 91 Q N -0.284 119.500 119.800 -0.027 0.000 2.124 91 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 91 Q C 2.581 178.555 176.000 -0.043 0.000 0.977 91 Q CA 1.873 57.657 55.803 -0.032 0.000 0.850 91 Q CB -0.553 28.163 28.738 -0.036 0.000 0.901 91 Q HN 0.789 nan 8.270 nan 0.000 0.429 92 T N -0.265 114.252 114.554 -0.061 0.000 2.737 92 T HA -0.158 4.192 4.350 -0.000 0.000 0.265 92 T C 1.302 175.910 174.700 -0.152 0.000 1.038 92 T CA 1.595 63.619 62.100 -0.127 0.000 1.144 92 T CB -0.322 68.450 68.868 -0.160 0.000 0.866 92 T HN 0.402 nan 8.240 nan 0.000 0.434 93 H N 0.585 119.575 119.070 -0.133 0.000 2.319 93 H HA -0.001 4.555 4.556 -0.000 0.000 0.299 93 H C 2.253 177.540 175.328 -0.068 0.000 1.092 93 H CA 1.430 57.401 56.048 -0.128 0.000 1.302 93 H CB -0.140 29.478 29.762 -0.239 0.000 1.373 93 H HN 0.153 nan 8.280 nan 0.000 0.497 94 M N -0.109 119.521 119.600 0.051 0.000 2.319 94 M HA 0.053 4.533 4.480 -0.000 0.000 0.265 94 M C 2.495 178.804 176.300 0.016 0.000 1.068 94 M CA 0.968 56.294 55.300 0.043 0.000 1.118 94 M CB -0.942 31.677 32.600 0.032 0.000 1.395 94 M HN 0.366 nan 8.290 nan 0.000 0.435 95 A N 0.363 123.161 122.820 -0.037 0.000 1.930 95 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 95 A C 2.293 179.809 177.584 -0.113 0.000 1.175 95 A CA 1.136 53.126 52.037 -0.078 0.000 0.627 95 A CB -0.808 18.123 19.000 -0.115 0.000 0.815 95 A HN 0.461 nan 8.150 nan 0.000 0.443 96 L N -0.650 120.485 121.223 -0.147 0.000 2.141 96 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 96 L C 2.455 179.395 176.870 0.116 0.000 1.094 96 L CA 0.658 55.390 54.840 -0.179 0.000 0.763 96 L CB -0.500 41.376 42.059 -0.304 0.000 0.908 96 L HN 0.224 nan 8.230 nan 0.000 0.437 97 V N -0.352 119.665 119.914 0.172 0.000 2.261 97 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 97 V C 2.501 178.619 176.094 0.040 0.000 1.047 97 V CA 1.971 64.380 62.300 0.183 0.000 1.015 97 V CB -0.407 31.513 31.823 0.160 0.000 0.642 97 V HN 0.430 nan 8.190 nan 0.000 0.446 98 Q N -0.171 119.641 119.800 0.021 0.000 2.084 98 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 98 Q C 2.027 178.022 176.000 -0.009 0.000 0.978 98 Q CA 1.808 57.611 55.803 -0.000 0.000 0.844 98 Q CB -0.435 28.303 28.738 -0.000 0.000 0.898 98 Q HN 0.618 nan 8.270 nan 0.000 0.426 99 L N 0.404 121.616 121.223 -0.019 0.000 2.046 99 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 99 L C 2.606 179.485 176.870 0.014 0.000 1.077 99 L CA 1.522 56.357 54.840 -0.008 0.000 0.747 99 L CB -0.547 41.477 42.059 -0.057 0.000 0.896 99 L HN 0.351 nan 8.230 nan 0.000 0.432 100 E N 0.735 120.935 120.200 0.001 0.000 2.047 100 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 100 E C 2.293 178.841 176.600 -0.087 0.000 0.987 100 E CA 1.236 57.597 56.400 -0.065 0.000 0.799 100 E CB 0.023 29.552 29.700 -0.284 0.000 0.752 100 E HN 0.383 nan 8.360 nan 0.000 0.449 101 R N 0.181 120.631 120.500 -0.084 0.000 2.105 101 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 101 R C 2.334 178.619 176.300 -0.025 0.000 1.135 101 R CA 1.684 57.747 56.100 -0.062 0.000 0.967 101 R CB -0.337 29.936 30.300 -0.045 0.000 0.861 101 R HN 0.223 nan 8.270 nan 0.000 0.442 102 V N -3.128 116.784 119.914 -0.003 0.000 3.649 102 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 102 V C 1.017 177.130 176.094 0.032 0.000 1.281 102 V CA 0.599 62.911 62.300 0.020 0.000 1.143 102 V CB 0.087 31.931 31.823 0.036 0.000 0.892 102 V HN 0.446 nan 8.190 nan 0.000 0.441 103 G N 0.891 109.705 108.800 0.022 0.000 2.148 103 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 103 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 103 G C 0.433 175.370 174.900 0.062 0.000 0.981 103 G CA 0.613 45.734 45.100 0.035 0.000 0.670 103 G HN 0.561 nan 8.290 nan 0.000 0.528 104 L N -0.767 120.498 121.223 0.071 0.000 2.591 104 L HA 0.475 4.815 4.340 -0.000 0.000 0.228 104 L C 1.095 178.047 176.870 0.137 0.000 1.133 104 L CA 0.254 55.151 54.840 0.094 0.000 0.880 104 L CB 0.380 42.487 42.059 0.081 0.000 1.033 104 L HN 0.348 nan 8.230 nan 0.000 0.450 105 L N -0.622 120.683 121.223 0.136 0.000 2.376 105 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 105 L C 0.748 177.714 176.870 0.160 0.000 0.987 105 L CA -0.453 54.509 54.840 0.204 0.000 0.828 105 L CB 1.752 43.928 42.059 0.195 0.000 1.249 105 L HN -0.125 nan 8.230 nan 0.000 0.409 106 R N 3.916 124.522 120.500 0.177 0.000 2.075 106 R HA 0.262 4.602 4.340 -0.000 0.000 0.220 106 R C -0.661 175.804 176.300 0.274 0.000 1.118 106 R CA 1.213 57.416 56.100 0.173 0.000 0.986 106 R CB 0.193 30.576 30.300 0.138 0.000 0.884 106 R HN 0.507 nan 8.270 nan 0.000 0.439 107 F N -0.994 119.008 119.950 0.088 0.000 2.631 107 F HA 0.469 4.996 4.527 -0.000 0.000 0.308 107 F C -1.919 173.905 175.800 0.041 0.000 1.097 107 F CA -1.372 56.672 58.000 0.074 0.000 0.952 107 F CB 1.677 40.683 39.000 0.010 0.000 1.307 107 F HN -0.142 nan 8.300 nan 0.000 0.450 108 L N 5.060 126.010 121.223 -0.455 0.000 2.376 108 L HA 0.737 5.077 4.340 -0.000 0.000 0.275 108 L C -1.733 174.866 176.870 -0.451 0.000 0.987 108 L CA -0.624 53.944 54.840 -0.453 0.000 0.828 108 L CB 1.630 43.185 42.059 -0.841 0.000 1.249 108 L HN 0.341 nan 8.230 nan 0.000 0.409 109 V N 4.184 123.953 119.914 -0.242 0.000 2.328 109 V HA 0.613 4.733 4.120 -0.000 0.000 0.278 109 V C 0.083 176.106 176.094 -0.119 0.000 1.021 109 V CA -0.265 61.975 62.300 -0.100 0.000 0.838 109 V CB 1.074 32.891 31.823 -0.011 0.000 0.999 109 V HN 0.842 nan 8.190 nan 0.000 0.447 110 S N 3.172 118.797 115.700 -0.125 0.000 2.513 110 S HA 0.435 4.905 4.470 -0.000 0.000 0.299 110 S C 0.405 174.950 174.600 -0.093 0.000 1.087 110 S CA -0.557 57.605 58.200 -0.063 0.000 1.012 110 S CB 2.090 65.293 63.200 0.005 0.000 1.044 110 S HN 0.771 nan 8.310 nan 0.000 0.485 111 Q N 1.681 121.428 119.800 -0.089 0.000 2.392 111 Q HA 0.199 4.539 4.340 -0.000 0.000 0.203 111 Q C -0.270 175.758 176.000 0.047 0.000 0.917 111 Q CA 0.006 55.661 55.803 -0.248 0.000 0.939 111 Q CB 0.183 28.863 28.738 -0.096 0.000 1.063 111 Q HN 0.522 nan 8.270 nan 0.000 0.516 112 N N 0.783 119.551 118.700 0.113 0.000 2.520 112 N HA -0.013 4.727 4.740 -0.000 0.000 0.273 112 N C 0.746 176.352 175.510 0.160 0.000 1.155 112 N CA 0.126 53.284 53.050 0.181 0.000 0.967 112 N CB 1.747 40.335 38.487 0.168 0.000 1.092 112 N HN 0.002 nan 8.380 nan 0.000 0.457 113 V N -1.029 118.988 119.914 0.172 0.000 3.644 113 V HA 0.027 4.147 4.120 -0.000 0.000 0.267 113 V C 1.181 177.313 176.094 0.064 0.000 1.277 113 V CA 0.452 62.811 62.300 0.098 0.000 1.096 113 V CB -0.339 31.515 31.823 0.052 0.000 0.828 113 V HN 0.515 nan 8.190 nan 0.000 0.446 114 D N 2.228 122.724 120.400 0.161 0.000 2.311 114 D HA 0.006 4.646 4.640 -0.000 0.000 0.212 114 D C 1.801 178.309 176.300 0.346 0.000 0.972 114 D CA 1.262 55.440 54.000 0.297 0.000 0.887 114 D CB -0.767 40.267 40.800 0.390 0.000 0.915 114 D HN 0.964 nan 8.370 nan 0.000 0.497 115 G N -0.222 108.715 108.800 0.228 0.000 2.179 115 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 115 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 115 G C 0.834 175.712 174.900 -0.038 0.000 1.010 115 G CA 0.559 45.756 45.100 0.161 0.000 0.736 115 G HN 0.445 nan 8.290 nan 0.000 0.513 116 L N -0.857 120.312 121.223 -0.090 0.000 2.240 116 L HA 0.049 4.388 4.340 -0.000 0.000 0.211 116 L C 2.644 179.364 176.870 -0.250 0.000 1.106 116 L CA 0.909 55.555 54.840 -0.323 0.000 0.793 116 L CB -0.389 41.273 42.059 -0.661 0.000 0.927 116 L HN 0.301 nan 8.230 nan 0.000 0.446 117 H N -0.566 118.503 119.070 -0.002 0.000 2.326 117 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 117 H C 2.393 177.748 175.328 0.045 0.000 1.081 117 H CA 1.563 57.616 56.048 0.008 0.000 1.334 117 H CB -0.109 29.585 29.762 -0.113 0.000 1.385 117 H HN 0.108 nan 8.280 nan 0.000 0.504 118 V N 1.031 121.033 119.914 0.147 0.000 2.295 118 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 118 V C 2.529 178.671 176.094 0.079 0.000 1.049 118 V CA 1.766 64.130 62.300 0.107 0.000 1.024 118 V CB -0.395 31.466 31.823 0.063 0.000 0.648 118 V HN 0.287 nan 8.190 nan 0.000 0.447 119 R N 0.866 121.373 120.500 0.011 0.000 2.152 119 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 119 R C 2.459 178.936 176.300 0.296 0.000 1.117 119 R CA 1.483 57.624 56.100 0.067 0.000 0.981 119 R CB -0.450 29.816 30.300 -0.057 0.000 0.870 119 R HN 0.705 nan 8.270 nan 0.000 0.451 120 S N -0.940 114.857 115.700 0.161 0.000 2.515 120 S HA 0.028 4.498 4.470 -0.000 0.000 0.231 120 S C 1.443 176.226 174.600 0.305 0.000 0.987 120 S CA 0.680 59.009 58.200 0.216 0.000 0.936 120 S CB 0.360 63.586 63.200 0.042 0.000 0.766 120 S HN 0.505 nan 8.310 nan 0.000 0.528 121 G N 0.168 109.104 108.800 0.226 0.000 2.144 121 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 121 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 121 G C -0.176 174.796 174.900 0.119 0.000 0.988 121 G CA -0.156 45.031 45.100 0.144 0.000 0.659 121 G HN 0.561 nan 8.290 nan 0.000 0.522 122 F N 3.579 123.551 119.950 0.036 0.000 2.538 122 F HA 0.482 5.009 4.527 0.000 0.000 0.371 122 F C -1.203 174.577 175.800 -0.034 0.000 1.087 122 F CA -1.664 56.331 58.000 -0.008 0.000 1.250 122 F CB 0.773 39.765 39.000 -0.013 0.000 1.110 122 F HN 0.007 nan 8.300 nan 0.000 0.570 123 P HA 0.044 nan 4.420 nan 0.000 0.267 123 P C -0.153 177.125 177.300 -0.037 0.000 1.209 123 P CA 0.133 63.103 63.100 -0.217 0.000 0.763 123 P CB 0.665 32.174 31.700 -0.319 0.000 0.816 124 R N 2.403 122.915 120.500 0.019 0.000 2.152 124 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 124 R C 1.460 177.777 176.300 0.027 0.000 1.117 124 R CA 1.595 57.722 56.100 0.045 0.000 0.981 124 R CB -0.314 30.008 30.300 0.036 0.000 0.870 124 R HN 0.594 nan 8.270 nan 0.000 0.451 125 D N 0.320 120.727 120.400 0.012 0.000 2.347 125 D HA -0.122 4.518 4.640 -0.000 0.000 0.215 125 D C 0.871 177.224 176.300 0.088 0.000 0.976 125 D CA 0.884 54.914 54.000 0.051 0.000 0.884 125 D CB 0.035 40.856 40.800 0.034 0.000 0.915 125 D HN 0.103 nan 8.370 nan 0.000 0.526 126 K N -0.503 119.876 120.400 -0.035 0.000 2.455 126 K HA 0.247 4.567 4.320 -0.000 0.000 0.206 126 K C -0.446 175.739 176.600 -0.691 0.000 1.027 126 K CA -0.437 55.741 56.287 -0.183 0.000 1.113 126 K CB 0.847 33.285 32.500 -0.102 0.000 0.850 126 K HN 0.055 nan 8.250 nan 0.000 0.503 127 L N 0.095 121.024 121.223 -0.490 0.000 2.408 127 L HA 0.587 4.927 4.340 -0.000 0.000 0.268 127 L C -1.690 175.026 176.870 -0.258 0.000 0.986 127 L CA -0.596 53.953 54.840 -0.486 0.000 0.820 127 L CB 1.899 43.876 42.059 -0.135 0.000 1.303 127 L HN -0.028 nan 8.230 nan 0.000 0.411 128 A N 3.157 125.873 122.820 -0.174 0.000 2.285 128 A HA 0.719 5.039 4.320 -0.000 0.000 0.310 128 A C -0.301 177.279 177.584 -0.006 0.000 1.266 128 A CA 0.086 52.169 52.037 0.077 0.000 0.832 128 A CB 0.744 19.924 19.000 0.301 0.000 1.163 128 A HN 0.903 nan 8.150 nan 0.000 0.499 129 E N 3.237 123.443 120.200 0.009 0.000 1.998 129 E HA 0.476 4.826 4.350 -0.000 0.000 0.257 129 E C 0.499 177.098 176.600 -0.001 0.000 1.038 129 E CA -0.493 55.907 56.400 0.001 0.000 0.869 129 E CB -0.345 29.377 29.700 0.036 0.000 1.135 129 E HN 0.727 nan 8.360 nan 0.000 0.430 130 L N -0.182 120.999 121.223 -0.070 0.000 2.127 130 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 130 L C 1.763 178.644 176.870 0.018 0.000 1.089 130 L CA 1.464 56.253 54.840 -0.085 0.000 0.757 130 L CB -0.119 41.804 42.059 -0.226 0.000 0.899 130 L HN 0.748 nan 8.230 nan 0.000 0.434 131 H N -1.157 117.922 119.070 0.016 0.000 2.586 131 H HA 0.344 4.900 4.556 -0.000 0.000 0.273 131 H C 1.056 176.383 175.328 -0.002 0.000 0.997 131 H CA -0.066 55.976 56.048 -0.011 0.000 1.177 131 H CB 0.571 30.311 29.762 -0.037 0.000 1.471 131 H HN 0.379 nan 8.280 nan 0.000 0.538 132 G N 1.249 110.113 108.800 0.107 0.000 2.610 132 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.304 132 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.304 132 G C -1.309 173.634 174.900 0.073 0.000 1.309 132 G CA -0.594 44.550 45.100 0.074 0.000 0.906 132 G HN 0.354 nan 8.290 nan 0.000 0.521 133 N N 0.138 118.877 118.700 0.065 0.000 2.454 133 N HA 0.369 5.108 4.740 -0.000 0.000 0.291 133 N C 1.430 176.969 175.510 0.048 0.000 1.079 133 N CA -0.249 52.854 53.050 0.089 0.000 0.893 133 N CB 1.362 39.925 38.487 0.127 0.000 1.512 133 N HN 0.896 nan 8.380 nan 0.000 0.497 134 M N 1.259 120.838 119.600 -0.035 0.000 2.630 134 M HA 0.131 4.611 4.480 -0.000 0.000 0.254 134 M C -0.245 175.903 176.300 -0.253 0.000 1.092 134 M CA 1.066 56.238 55.300 -0.214 0.000 1.087 134 M CB -0.406 31.919 32.600 -0.458 0.000 1.453 134 M HN 0.249 nan 8.290 nan 0.000 0.509 135 F N 0.810 120.738 119.950 -0.037 0.000 2.746 135 F HA 0.279 4.806 4.527 0.000 0.000 0.297 135 F C 0.592 176.410 175.800 0.029 0.000 1.113 135 F CA -0.198 57.803 58.000 0.003 0.000 1.367 135 F CB 0.488 39.503 39.000 0.025 0.000 1.111 135 F HN -0.157 nan 8.300 nan 0.000 0.590 136 V N 2.201 122.225 119.914 0.184 0.000 2.370 136 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 136 V C -0.199 175.959 176.094 0.106 0.000 1.029 136 V CA -0.856 61.531 62.300 0.146 0.000 0.870 136 V CB 1.034 32.932 31.823 0.126 0.000 0.984 136 V HN 0.184 nan 8.190 nan 0.000 0.451 137 E N 3.658 123.936 120.200 0.131 0.000 2.195 137 E HA 0.704 5.054 4.350 -0.000 0.000 0.271 137 E C -0.862 175.840 176.600 0.170 0.000 0.923 137 E CA -0.850 55.614 56.400 0.107 0.000 0.790 137 E CB 2.700 32.434 29.700 0.057 0.000 1.155 137 E HN 0.638 nan 8.360 nan 0.000 0.402 138 E N 1.909 122.184 120.200 0.125 0.000 2.212 138 E HA 0.265 4.615 4.350 -0.000 0.000 0.268 138 E C -1.258 175.414 176.600 0.120 0.000 0.902 138 E CA -1.013 55.469 56.400 0.138 0.000 0.779 138 E CB 1.840 31.593 29.700 0.088 0.000 1.172 138 E HN 0.690 nan 8.360 nan 0.000 0.409 139 C N 3.799 123.190 119.300 0.152 0.000 2.585 139 C HA 0.472 4.932 4.460 -0.000 0.000 0.406 139 C C 1.590 176.623 174.990 0.071 0.000 1.312 139 C CA 0.148 59.233 59.018 0.112 0.000 1.924 139 C CB -0.561 27.271 27.740 0.155 0.000 2.578 139 C HN 0.867 nan 8.230 nan 0.000 0.580 140 A N 4.457 127.306 122.820 0.048 0.000 2.066 140 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 140 A C 2.112 179.717 177.584 0.034 0.000 1.157 140 A CA 1.675 53.734 52.037 0.036 0.000 0.670 140 A CB -0.247 18.769 19.000 0.026 0.000 0.804 140 A HN 0.919 nan 8.150 nan 0.000 0.453 141 K N -0.253 120.170 120.400 0.038 0.000 2.121 141 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 141 K C 1.699 178.321 176.600 0.036 0.000 1.041 141 K CA 1.642 57.949 56.287 0.033 0.000 0.969 141 K CB -0.441 32.078 32.500 0.031 0.000 0.799 141 K HN 0.572 nan 8.250 nan 0.000 0.456 142 C N 0.258 119.586 119.300 0.047 0.000 2.906 142 C HA 0.458 4.918 4.460 -0.000 0.000 0.274 142 C C 0.141 175.155 174.990 0.041 0.000 1.257 142 C CA -0.487 58.556 59.018 0.042 0.000 1.695 142 C CB -0.103 27.664 27.740 0.046 0.000 1.958 142 C HN 0.485 nan 8.230 nan 0.000 0.619 143 K N 0.320 120.751 120.400 0.051 0.000 3.407 143 K HA -0.146 4.174 4.320 -0.000 0.000 0.312 143 K C -0.060 176.566 176.600 0.044 0.000 1.302 143 K CA 1.371 57.687 56.287 0.048 0.000 0.931 143 K CB -2.838 29.683 32.500 0.034 0.000 1.257 143 K HN 0.693 nan 8.250 nan 0.000 0.454 144 T N 2.702 117.285 114.554 0.048 0.000 2.853 144 T HA 0.133 4.483 4.350 -0.000 0.000 0.298 144 T C 0.670 175.364 174.700 -0.010 0.000 0.978 144 T CA 0.095 62.184 62.100 -0.020 0.000 1.152 144 T CB 0.884 69.720 68.868 -0.053 0.000 0.914 144 T HN 0.077 nan 8.240 nan 0.000 0.539 145 Q N 1.873 121.620 119.800 -0.089 0.000 2.235 145 Q HA 0.373 4.713 4.340 -0.000 0.000 0.250 145 Q C -1.200 174.693 176.000 -0.179 0.000 0.909 145 Q CA -0.532 55.261 55.803 -0.017 0.000 0.910 145 Q CB 1.200 29.947 28.738 0.014 0.000 1.223 145 Q HN 0.634 nan 8.270 nan 0.000 0.432 146 Y N -0.030 120.293 120.300 0.038 0.000 2.326 146 Y HA 0.435 4.985 4.550 -0.000 0.000 0.331 146 Y C 0.194 176.128 175.900 0.057 0.000 0.962 146 Y CA -0.756 57.369 58.100 0.041 0.000 1.167 146 Y CB 1.325 39.806 38.460 0.035 0.000 1.148 146 Y HN 0.484 nan 8.280 nan 0.000 0.463 147 V N 4.998 125.004 119.914 0.153 0.000 2.353 147 V HA 0.485 4.605 4.120 -0.000 0.000 0.264 147 V C 0.202 176.392 176.094 0.160 0.000 1.049 147 V CA -0.783 61.601 62.300 0.141 0.000 0.896 147 V CB 0.115 31.985 31.823 0.080 0.000 1.025 147 V HN 0.574 nan 8.190 nan 0.000 0.475 148 R N 3.801 124.427 120.500 0.210 0.000 2.500 148 R HA 0.302 4.642 4.340 -0.000 0.000 0.275 148 R C 0.545 177.006 176.300 0.268 0.000 1.051 148 R CA -0.101 56.123 56.100 0.207 0.000 1.088 148 R CB 1.499 31.904 30.300 0.176 0.000 1.063 148 R HN 0.939 nan 8.270 nan 0.000 0.511 149 D N -0.793 119.729 120.400 0.203 0.000 2.317 149 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 149 D C 0.348 176.858 176.300 0.351 0.000 0.966 149 D CA 0.741 54.859 54.000 0.196 0.000 0.876 149 D CB 0.204 41.069 40.800 0.110 0.000 0.927 149 D HN 0.280 nan 8.370 nan 0.000 0.519 150 T N -0.074 114.678 114.554 0.330 0.000 2.924 150 T HA 0.478 4.828 4.350 -0.000 0.000 0.291 150 T C -0.354 174.333 174.700 -0.021 0.000 1.045 150 T CA -0.746 61.482 62.100 0.214 0.000 1.015 150 T CB 1.567 70.490 68.868 0.092 0.000 1.103 150 T HN 0.049 nan 8.240 nan 0.000 0.496 151 V N 2.347 122.037 119.914 -0.372 0.000 2.740 151 V HA 0.449 4.569 4.120 -0.000 0.000 0.303 151 V C 0.392 176.321 176.094 -0.275 0.000 1.054 151 V CA -0.597 61.333 62.300 -0.616 0.000 1.106 151 V CB 0.332 31.778 31.823 -0.629 0.000 0.957 151 V HN 0.604 nan 8.190 nan 0.000 0.486 152 V N 5.507 125.279 119.914 -0.236 0.000 2.479 152 V HA 0.269 4.389 4.120 -0.000 0.000 0.281 152 V C 1.783 177.801 176.094 -0.128 0.000 1.031 152 V CA 1.004 63.230 62.300 -0.124 0.000 1.038 152 V CB 0.554 32.330 31.823 -0.078 0.000 0.981 152 V HN 1.206 nan 8.190 nan 0.000 0.478 153 G N 4.197 112.943 108.800 -0.089 0.000 2.498 153 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.219 153 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.219 153 G C 0.729 175.592 174.900 -0.062 0.000 1.119 153 G CA 0.949 46.004 45.100 -0.074 0.000 0.766 153 G HN 0.746 nan 8.290 nan 0.000 0.552 154 T N -2.515 112.006 114.554 -0.056 0.000 2.945 154 T HA 0.757 5.107 4.350 -0.000 0.000 0.286 154 T C -0.483 174.190 174.700 -0.044 0.000 1.025 154 T CA -0.871 61.205 62.100 -0.039 0.000 1.039 154 T CB 2.354 71.207 68.868 -0.026 0.000 1.068 154 T HN -0.056 nan 8.240 nan 0.000 0.497 155 M N 0.951 120.535 119.600 -0.027 0.000 2.433 155 M HA 0.566 5.046 4.480 -0.000 0.000 0.290 155 M C 0.469 176.767 176.300 -0.003 0.000 1.173 155 M CA -0.424 54.863 55.300 -0.022 0.000 0.905 155 M CB 2.515 35.103 32.600 -0.021 0.000 1.692 155 M HN 1.243 nan 8.290 nan 0.000 0.462 156 G N 0.626 109.425 108.800 -0.002 0.000 2.141 156 G HA2 0.074 4.034 3.960 -0.000 0.000 0.195 156 G HA3 0.074 4.034 3.960 -0.000 0.000 0.195 156 G C 0.339 175.245 174.900 0.010 0.000 1.012 156 G CA -0.119 44.986 45.100 0.009 0.000 0.696 156 G HN 2.055 nan 8.290 nan 0.000 0.508 157 L N -3.757 117.470 121.223 0.008 0.000 3.717 157 L HA 0.351 4.691 4.340 -0.000 0.000 0.414 157 L C 1.299 178.176 176.870 0.010 0.000 1.228 157 L CA 3.018 57.865 54.840 0.012 0.000 0.918 157 L CB -2.616 39.454 42.059 0.018 0.000 1.865 157 L HN 2.465 nan 8.230 nan 0.000 0.922 158 K N -0.356 120.047 120.400 0.005 0.000 2.087 158 K HA 0.998 5.318 4.320 -0.000 0.000 0.255 158 K C 0.931 177.530 176.600 -0.002 0.000 0.988 158 K CA 0.320 56.609 56.287 0.003 0.000 0.915 158 K CB 0.944 33.445 32.500 0.002 0.000 1.043 158 K HN 2.420 nan 8.250 nan 0.000 0.457 159 A N 1.264 124.083 122.820 -0.003 0.000 2.520 159 A HA 0.336 4.656 4.320 -0.000 0.000 0.245 159 A C 1.451 179.026 177.584 -0.015 0.000 1.072 159 A CA 0.653 52.685 52.037 -0.008 0.000 0.761 159 A CB -0.545 18.451 19.000 -0.007 0.000 1.004 159 A HN 1.267 nan 8.150 nan 0.000 0.499 160 T N -0.183 114.358 114.554 -0.022 0.000 3.035 160 T HA 0.402 4.752 4.350 -0.000 0.000 0.259 160 T C 1.417 176.098 174.700 -0.032 0.000 1.078 160 T CA 1.245 63.327 62.100 -0.030 0.000 1.132 160 T CB 0.095 68.941 68.868 -0.037 0.000 0.900 160 T HN 2.255 nan 8.240 nan 0.000 0.480 161 G N 1.244 110.024 108.800 -0.033 0.000 2.391 161 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.204 161 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.204 161 G C 0.253 175.127 174.900 -0.043 0.000 1.012 161 G CA -0.365 44.715 45.100 -0.032 0.000 0.651 161 G HN 0.646 nan 8.290 nan 0.000 0.494 162 R N 0.281 120.744 120.500 -0.061 0.000 2.582 162 R HA 0.691 5.031 4.340 -0.000 0.000 0.271 162 R C 0.163 176.402 176.300 -0.101 0.000 1.078 162 R CA -0.057 55.991 56.100 -0.088 0.000 1.127 162 R CB 0.636 30.863 30.300 -0.121 0.000 1.038 162 R HN 0.295 nan 8.270 nan 0.000 0.500 163 L N 0.592 121.751 121.223 -0.108 0.000 2.313 163 L HA 0.412 4.752 4.340 -0.000 0.000 0.268 163 L C -0.019 176.766 176.870 -0.141 0.000 1.010 163 L CA -1.068 53.717 54.840 -0.093 0.000 0.814 163 L CB 1.723 43.752 42.059 -0.050 0.000 1.304 163 L HN 0.643 nan 8.230 nan 0.000 0.441 164 C N 0.945 120.196 119.300 -0.081 0.000 2.676 164 C HA 0.415 4.875 4.460 -0.000 0.000 0.416 164 C C 1.488 176.490 174.990 0.019 0.000 1.299 164 C CA 0.604 59.607 59.018 -0.026 0.000 2.048 164 C CB 0.129 27.920 27.740 0.085 0.000 2.713 164 C HN 0.991 nan 8.230 nan 0.000 0.624 165 T N 3.604 118.226 114.554 0.114 0.000 3.010 165 T HA 0.506 4.856 4.350 -0.000 0.000 0.257 165 T C 0.602 175.377 174.700 0.125 0.000 1.020 165 T CA 0.899 63.065 62.100 0.109 0.000 0.938 165 T CB -0.511 68.427 68.868 0.116 0.000 1.049 165 T HN 1.098 nan 8.240 nan 0.000 0.522 175 C N 0.616 119.936 119.300 0.034 0.000 2.508 175 C HA 0.386 4.846 4.460 -0.000 0.000 0.280 175 C C 2.454 177.460 174.990 0.028 0.000 1.262 175 C CA 3.175 62.214 59.018 0.035 0.000 1.706 175 C CB -1.017 26.754 27.740 0.052 0.000 2.078 175 C HN 2.658 nan 8.230 nan 0.000 0.480 176 R N -0.679 119.837 120.500 0.027 0.000 3.863 176 R HA -0.093 4.247 4.340 -0.000 0.000 0.313 176 R C 0.536 176.840 176.300 0.007 0.000 1.202 176 R CA 1.968 58.075 56.100 0.011 0.000 0.852 176 R CB -3.048 27.256 30.300 0.007 0.000 1.292 176 R HN 1.554 nan 8.270 nan 0.000 0.519 177 G N -0.655 108.156 108.800 0.018 0.000 2.594 177 G HA2 0.396 4.356 3.960 -0.000 0.000 0.243 177 G HA3 0.396 4.356 3.960 -0.000 0.000 0.243 177 G C 0.040 174.943 174.900 0.004 0.000 1.229 177 G CA 0.183 45.293 45.100 0.018 0.000 0.843 177 G HN 0.804 nan 8.290 nan 0.000 0.578 178 E N -0.655 119.547 120.200 0.003 0.000 2.351 178 E HA 0.348 4.698 4.350 -0.000 0.000 0.266 178 E C 0.454 177.051 176.600 -0.005 0.000 1.031 178 E CA -0.542 55.854 56.400 -0.007 0.000 0.911 178 E CB 0.267 29.966 29.700 -0.001 0.000 0.986 178 E HN 0.514 nan 8.360 nan 0.000 0.446 179 L N 5.024 126.228 121.223 -0.031 0.000 2.281 179 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 179 L C 0.195 177.058 176.870 -0.012 0.000 1.074 179 L CA -0.227 54.596 54.840 -0.029 0.000 0.817 179 L CB 0.540 42.537 42.059 -0.103 0.000 1.168 179 L HN 0.692 nan 8.230 nan 0.000 0.434 180 R N 1.715 122.222 120.500 0.012 0.000 2.778 180 R HA 0.553 4.893 4.340 -0.000 0.000 0.277 180 R C -0.475 175.836 176.300 0.019 0.000 0.977 180 R CA -0.618 55.489 56.100 0.011 0.000 0.950 180 R CB 1.644 31.954 30.300 0.017 0.000 1.165 180 R HN 1.025 nan 8.270 nan 0.000 0.474 181 D N -0.839 119.565 120.400 0.007 0.000 2.363 181 D HA -0.030 4.610 4.640 -0.000 0.000 0.240 181 D C 0.663 176.975 176.300 0.019 0.000 1.236 181 D CA -0.283 53.720 54.000 0.006 0.000 0.927 181 D CB 0.714 41.504 40.800 -0.017 0.000 1.150 181 D HN 0.574 nan 8.370 nan 0.000 0.458 182 T N -2.621 111.946 114.554 0.021 0.000 3.054 182 T HA 0.209 4.559 4.350 -0.000 0.000 0.255 182 T C 0.665 175.380 174.700 0.025 0.000 1.035 182 T CA -0.506 61.613 62.100 0.033 0.000 0.941 182 T CB -0.461 68.436 68.868 0.049 0.000 1.026 182 T HN 0.274 nan 8.240 nan 0.000 0.533 183 I N 2.510 123.082 120.570 0.004 0.000 2.517 183 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 183 I C 0.158 176.272 176.117 -0.005 0.000 1.106 183 I CA -0.358 60.938 61.300 -0.006 0.000 1.402 183 I CB 0.232 38.211 38.000 -0.035 0.000 1.399 183 I HN 0.116 nan 8.210 nan 0.000 0.535 184 L N 6.335 127.553 121.223 -0.009 0.000 2.456 184 L HA 0.342 4.682 4.340 -0.000 0.000 0.257 184 L C 0.100 176.923 176.870 -0.078 0.000 1.162 184 L CA 0.357 55.180 54.840 -0.029 0.000 0.808 184 L CB 0.721 42.765 42.059 -0.026 0.000 1.136 184 L HN 0.596 nan 8.230 nan 0.000 0.466 185 D N -1.048 119.313 120.400 -0.065 0.000 2.497 185 D HA 0.236 4.876 4.640 -0.000 0.000 0.243 185 D C -0.056 176.204 176.300 -0.066 0.000 1.039 185 D CA -0.326 53.636 54.000 -0.063 0.000 1.052 185 D CB 0.928 41.747 40.800 0.032 0.000 1.344 185 D HN 0.357 nan 8.370 nan 0.000 0.553 186 W N -0.086 121.197 121.300 -0.028 0.000 2.436 186 W HA -0.024 4.636 4.660 0.000 0.000 0.261 186 W C 1.960 178.452 176.519 -0.046 0.000 1.222 186 W CA 1.201 58.513 57.345 -0.054 0.000 1.191 186 W CB 0.201 29.623 29.460 -0.062 0.000 1.132 186 W HN 0.608 nan 8.180 nan 0.000 0.596 187 E N -0.851 119.450 120.200 0.167 0.000 2.391 187 E HA 0.018 4.368 4.350 -0.000 0.000 0.206 187 E C 0.454 177.089 176.600 0.058 0.000 0.851 187 E CA 0.150 56.611 56.400 0.100 0.000 1.059 187 E CB -0.392 29.357 29.700 0.082 0.000 1.065 187 E HN 0.003 nan 8.360 nan 0.000 0.512 188 D N 1.757 122.182 120.400 0.041 0.000 2.423 188 D HA 0.156 4.796 4.640 -0.000 0.000 0.238 188 D C 0.471 176.785 176.300 0.024 0.000 1.142 188 D CA 0.703 54.719 54.000 0.027 0.000 0.884 188 D CB 1.366 42.177 40.800 0.017 0.000 1.199 188 D HN 0.441 nan 8.370 nan 0.000 0.438 189 S N -0.798 114.918 115.700 0.028 0.000 2.610 189 S HA 0.532 5.002 4.470 -0.000 0.000 0.273 189 S C 0.579 175.203 174.600 0.040 0.000 1.274 189 S CA -1.170 57.049 58.200 0.033 0.000 1.023 189 S CB 0.963 64.181 63.200 0.030 0.000 0.962 189 S HN 0.506 nan 8.310 nan 0.000 0.523 190 L N 1.990 123.244 121.223 0.051 0.000 2.485 190 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 190 L C -1.397 175.504 176.870 0.053 0.000 1.207 190 L CA -1.651 53.230 54.840 0.067 0.000 0.855 190 L CB -1.293 40.813 42.059 0.078 0.000 1.114 190 L HN 0.835 nan 8.230 nan 0.000 0.485 191 P HA 0.269 nan 4.420 nan 0.000 0.268 191 P C 0.747 178.072 177.300 0.042 0.000 1.205 191 P CA 0.576 63.704 63.100 0.047 0.000 0.771 191 P CB 0.088 31.819 31.700 0.051 0.000 0.858 192 D N 2.759 123.180 120.400 0.036 0.000 2.182 192 D HA -0.311 4.329 4.640 -0.000 0.000 0.193 192 D C 2.189 178.507 176.300 0.030 0.000 0.999 192 D CA 3.240 57.258 54.000 0.029 0.000 0.850 192 D CB -1.096 39.720 40.800 0.026 0.000 0.994 192 D HN 0.513 nan 8.370 nan 0.000 0.450 193 R N 0.382 120.903 120.500 0.035 0.000 2.081 193 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 193 R C 2.280 178.612 176.300 0.054 0.000 1.131 193 R CA 2.301 58.424 56.100 0.039 0.000 0.960 193 R CB -1.568 28.759 30.300 0.044 0.000 0.856 193 R HN 0.703 nan 8.270 nan 0.000 0.436 194 D N 0.125 120.565 120.400 0.066 0.000 2.097 194 D HA -0.110 4.530 4.640 -0.000 0.000 0.195 194 D C 1.888 178.234 176.300 0.077 0.000 0.989 194 D CA 1.401 55.456 54.000 0.091 0.000 0.827 194 D CB -0.093 40.754 40.800 0.078 0.000 0.966 194 D HN 0.251 nan 8.370 nan 0.000 0.456 195 L N 0.655 121.908 121.223 0.050 0.000 2.056 195 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 195 L C 2.038 178.913 176.870 0.009 0.000 1.078 195 L CA 1.497 56.358 54.840 0.035 0.000 0.749 195 L CB -0.750 41.330 42.059 0.034 0.000 0.901 195 L HN 0.029 nan 8.230 nan 0.000 0.433 196 A N -0.673 122.148 122.820 0.001 0.000 1.902 196 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 196 A C 2.249 179.791 177.584 -0.071 0.000 1.181 196 A CA 1.995 54.017 52.037 -0.025 0.000 0.623 196 A CB -0.855 18.136 19.000 -0.015 0.000 0.818 196 A HN 0.483 nan 8.150 nan 0.000 0.443 197 L N -0.940 120.237 121.223 -0.078 0.000 2.093 197 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 197 L C 3.053 179.673 176.870 -0.418 0.000 1.085 197 L CA 0.938 55.645 54.840 -0.223 0.000 0.755 197 L CB -0.448 41.560 42.059 -0.086 0.000 0.904 197 L HN 0.422 nan 8.230 nan 0.000 0.435 198 A N -0.252 122.480 122.820 -0.148 0.000 1.930 198 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 198 A C 1.953 179.493 177.584 -0.074 0.000 1.175 198 A CA 2.063 54.068 52.037 -0.052 0.000 0.627 198 A CB -0.559 18.501 19.000 0.100 0.000 0.815 198 A HN 0.417 nan 8.150 nan 0.000 0.443 199 D N -0.774 119.588 120.400 -0.064 0.000 2.123 199 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 199 D C 1.976 178.226 176.300 -0.083 0.000 0.976 199 D CA 1.406 55.377 54.000 -0.048 0.000 0.831 199 D CB -0.131 40.649 40.800 -0.033 0.000 0.974 199 D HN 0.588 nan 8.370 nan 0.000 0.469 200 E N -0.228 119.893 120.200 -0.132 0.000 2.058 200 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 200 E C 1.992 178.491 176.600 -0.167 0.000 0.997 200 E CA 1.149 57.463 56.400 -0.143 0.000 0.801 200 E CB -0.196 29.405 29.700 -0.165 0.000 0.746 200 E HN 0.305 nan 8.360 nan 0.000 0.450 201 A N 0.584 123.235 122.820 -0.282 0.000 1.902 201 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 201 A C 2.398 179.928 177.584 -0.090 0.000 1.181 201 A CA 1.892 53.776 52.037 -0.255 0.000 0.623 201 A CB -0.599 18.096 19.000 -0.507 0.000 0.818 201 A HN 0.308 nan 8.150 nan 0.000 0.443 202 S N -0.590 115.085 115.700 -0.040 0.000 2.368 202 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 202 S C 2.486 177.087 174.600 0.002 0.000 1.030 202 S CA 1.817 60.046 58.200 0.047 0.000 0.999 202 S CB -0.517 62.739 63.200 0.094 0.000 0.844 202 S HN 0.829 nan 8.310 nan 0.000 0.459 203 R N 2.013 122.495 120.500 -0.029 0.000 2.115 203 R HA 0.142 4.481 4.340 -0.000 0.000 0.226 203 R C 1.608 177.889 176.300 -0.032 0.000 1.100 203 R CA 1.404 57.483 56.100 -0.035 0.000 0.980 203 R CB -1.221 29.054 30.300 -0.042 0.000 0.875 203 R HN 0.441 nan 8.270 nan 0.000 0.445 204 N N 0.035 118.714 118.700 -0.036 0.000 2.336 204 N HA 0.158 4.898 4.740 -0.000 0.000 0.189 204 N C 0.171 175.672 175.510 -0.015 0.000 1.113 204 N CA 0.620 53.653 53.050 -0.029 0.000 0.858 204 N CB 0.579 39.043 38.487 -0.039 0.000 0.970 204 N HN 0.601 nan 8.380 nan 0.000 0.471 205 A N 1.429 124.244 122.820 -0.009 0.000 2.388 205 A HA 0.160 4.480 4.320 -0.000 0.000 0.257 205 A C 0.729 178.312 177.584 -0.001 0.000 1.095 205 A CA -0.346 51.693 52.037 0.002 0.000 0.791 205 A CB 0.385 19.394 19.000 0.015 0.000 1.029 205 A HN 0.180 nan 8.150 nan 0.000 0.489 206 D N 0.362 120.762 120.400 0.001 0.000 2.369 206 D HA 0.222 4.862 4.640 -0.000 0.000 0.211 206 D C -0.214 176.081 176.300 -0.009 0.000 1.077 206 D CA 0.111 54.111 54.000 -0.001 0.000 0.842 206 D CB 0.139 40.944 40.800 0.008 0.000 0.947 206 D HN 0.242 nan 8.370 nan 0.000 0.509 207 L N -0.073 121.138 121.223 -0.020 0.000 2.562 207 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 207 L C -1.732 175.095 176.870 -0.071 0.000 0.949 207 L CA -0.268 54.541 54.840 -0.050 0.000 0.879 207 L CB 2.444 44.463 42.059 -0.067 0.000 1.278 207 L HN -0.212 nan 8.230 nan 0.000 0.404 208 S N 5.641 121.306 115.700 -0.059 0.000 2.640 208 S HA 0.708 5.178 4.470 -0.000 0.000 0.320 208 S C -0.599 173.957 174.600 -0.074 0.000 1.097 208 S CA -0.326 57.873 58.200 -0.001 0.000 1.092 208 S CB 0.567 63.831 63.200 0.107 0.000 0.988 208 S HN 0.478 nan 8.310 nan 0.000 0.470 209 I N 3.624 124.062 120.570 -0.220 0.000 2.339 209 I HA 0.322 4.492 4.170 -0.000 0.000 0.290 209 I C 0.604 176.696 176.117 -0.042 0.000 0.994 209 I CA -0.507 60.623 61.300 -0.283 0.000 1.191 209 I CB 1.774 39.344 38.000 -0.717 0.000 1.343 209 I HN 0.490 nan 8.210 nan 0.000 0.458 210 T N 5.903 120.469 114.554 0.020 0.000 2.799 210 T HA 0.713 5.063 4.350 -0.000 0.000 0.286 210 T C -0.622 174.119 174.700 0.068 0.000 0.973 210 T CA -0.634 61.517 62.100 0.084 0.000 1.035 210 T CB 0.778 69.665 68.868 0.031 0.000 0.932 210 T HN 0.394 nan 8.240 nan 0.000 0.469 211 L N 3.421 124.704 121.223 0.101 0.000 2.376 211 L HA 0.624 4.964 4.340 -0.000 0.000 0.275 211 L C 1.148 178.037 176.870 0.031 0.000 0.987 211 L CA -0.985 53.892 54.840 0.062 0.000 0.828 211 L CB 1.602 43.711 42.059 0.083 0.000 1.249 211 L HN 1.096 nan 8.230 nan 0.000 0.409 212 G N 1.507 110.310 108.800 0.004 0.000 2.356 212 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.296 212 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.296 212 G C 0.123 175.043 174.900 0.033 0.000 1.022 212 G CA 0.893 45.995 45.100 0.004 0.000 0.961 212 G HN 0.653 nan 8.290 nan 0.000 0.510 213 T N -1.487 113.088 114.554 0.036 0.000 2.861 213 T HA 0.630 4.980 4.350 -0.000 0.000 0.287 213 T C 1.508 176.232 174.700 0.041 0.000 1.003 213 T CA 0.650 62.786 62.100 0.061 0.000 0.977 213 T CB 1.313 70.227 68.868 0.078 0.000 0.996 213 T HN 0.946 nan 8.240 nan 0.000 0.448 214 S N 4.126 119.860 115.700 0.057 0.000 2.489 214 S HA 0.084 4.554 4.470 -0.000 0.000 0.228 214 S C 1.336 175.940 174.600 0.006 0.000 0.995 214 S CA 0.403 58.623 58.200 0.034 0.000 0.934 214 S CB -0.927 62.311 63.200 0.064 0.000 0.771 214 S HN 0.937 nan 8.310 nan 0.000 0.522 215 L N -0.168 121.073 121.223 0.029 0.000 3.843 215 L HA -0.270 4.070 4.340 -0.000 0.000 0.411 215 L C 1.360 178.218 176.870 -0.020 0.000 1.205 215 L CA 0.849 55.705 54.840 0.026 0.000 0.945 215 L CB -2.193 39.891 42.059 0.040 0.000 1.929 215 L HN 0.428 nan 8.230 nan 0.000 0.934 216 Q N 0.073 119.881 119.800 0.013 0.000 2.376 216 Q HA 0.260 4.600 4.340 -0.000 0.000 0.206 216 Q C 1.118 177.148 176.000 0.049 0.000 0.921 216 Q CA 1.026 56.836 55.803 0.011 0.000 0.911 216 Q CB 0.478 29.238 28.738 0.036 0.000 1.032 216 Q HN 0.667 nan 8.270 nan 0.000 0.510 217 I N 1.490 122.103 120.570 0.072 0.000 2.325 217 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 217 I C 0.054 176.232 176.117 0.101 0.000 1.019 217 I CA -0.401 60.945 61.300 0.077 0.000 1.302 217 I CB 0.345 38.375 38.000 0.051 0.000 1.401 217 I HN 0.074 nan 8.210 nan 0.000 0.485 218 R N 5.954 126.508 120.500 0.089 0.000 2.457 218 R HA 0.565 4.905 4.340 -0.000 0.000 0.284 218 R C -1.324 175.028 176.300 0.087 0.000 1.024 218 R CA -1.144 55.009 56.100 0.089 0.000 1.025 218 R CB 1.033 31.379 30.300 0.076 0.000 1.063 218 R HN 0.825 nan 8.270 nan 0.000 0.493 219 P HA 0.071 nan 4.420 nan 0.000 0.245 219 P C 0.376 177.717 177.300 0.069 0.000 1.206 219 P CA 0.405 63.543 63.100 0.064 0.000 0.781 219 P CB 0.473 32.201 31.700 0.047 0.000 0.994 220 S N 0.946 116.704 115.700 0.097 0.000 2.365 220 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 220 S C 2.205 176.852 174.600 0.077 0.000 1.039 220 S CA 1.764 60.015 58.200 0.086 0.000 1.033 220 S CB -1.232 62.028 63.200 0.100 0.000 0.887 220 S HN 0.425 nan 8.310 nan 0.000 0.447 221 G N 1.762 110.624 108.800 0.103 0.000 2.471 221 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 221 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 221 G C 1.186 176.179 174.900 0.156 0.000 1.125 221 G CA 0.403 45.584 45.100 0.135 0.000 0.775 221 G HN 0.419 nan 8.290 nan 0.000 0.548 222 N N 0.134 118.874 118.700 0.066 0.000 2.422 222 N HA 0.113 4.853 4.740 -0.000 0.000 0.181 222 N C 2.076 177.501 175.510 -0.141 0.000 1.080 222 N CA 0.038 53.039 53.050 -0.082 0.000 0.893 222 N CB 0.150 38.613 38.487 -0.040 0.000 0.973 222 N HN 0.281 nan 8.380 nan 0.000 0.456 223 L N 0.990 122.157 121.223 -0.093 0.000 2.046 223 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 223 L C -0.650 176.087 176.870 -0.222 0.000 1.077 223 L CA 1.341 56.136 54.840 -0.075 0.000 0.747 223 L CB -1.389 40.721 42.059 0.084 0.000 0.896 223 L HN 0.059 nan 8.230 nan 0.000 0.432 224 P HA -0.070 nan 4.420 nan 0.000 0.229 224 P C 1.784 178.926 177.300 -0.262 0.000 1.160 224 P CA 1.097 63.886 63.100 -0.518 0.000 0.777 224 P CB -0.079 31.258 31.700 -0.606 0.000 0.814 225 L N -0.208 120.838 121.223 -0.294 0.000 2.109 225 L HA 0.160 4.499 4.340 -0.000 0.000 0.207 225 L C 2.532 179.265 176.870 -0.229 0.000 1.086 225 L CA 2.274 56.916 54.840 -0.329 0.000 0.760 225 L CB -2.312 39.432 42.059 -0.525 0.000 0.910 225 L HN 0.124 nan 8.230 nan 0.000 0.437 226 A N -0.858 121.859 122.820 -0.173 0.000 2.024 226 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 226 A C 2.467 180.002 177.584 -0.081 0.000 1.164 226 A CA 2.299 54.269 52.037 -0.112 0.000 0.643 226 A CB -1.058 17.896 19.000 -0.077 0.000 0.806 226 A HN 0.607 nan 8.150 nan 0.000 0.451 227 T N -0.363 114.148 114.554 -0.071 0.000 2.698 227 T HA -0.099 4.251 4.350 -0.000 0.000 0.260 227 T C 2.065 176.733 174.700 -0.053 0.000 1.044 227 T CA 1.683 63.757 62.100 -0.043 0.000 1.149 227 T CB -0.201 68.657 68.868 -0.016 0.000 0.864 227 T HN 0.481 nan 8.240 nan 0.000 0.419 228 K N 1.698 122.056 120.400 -0.070 0.000 2.103 228 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 228 K C 2.521 179.080 176.600 -0.069 0.000 1.048 228 K CA 1.850 58.101 56.287 -0.060 0.000 0.930 228 K CB -0.666 31.800 32.500 -0.057 0.000 0.716 228 K HN 0.267 nan 8.250 nan 0.000 0.444 229 R N 1.115 121.554 120.500 -0.102 0.000 2.091 229 R HA -0.005 4.335 4.340 -0.000 0.000 0.238 229 R C 2.345 178.608 176.300 -0.061 0.000 1.136 229 R CA 1.916 57.958 56.100 -0.098 0.000 0.959 229 R CB -1.160 29.067 30.300 -0.122 0.000 0.856 229 R HN 0.273 nan 8.270 nan 0.000 0.437 230 R N -0.827 119.642 120.500 -0.052 0.000 2.310 230 R HA 0.052 4.392 4.340 -0.000 0.000 0.202 230 R C 0.713 176.998 176.300 -0.025 0.000 0.933 230 R CA 0.793 56.871 56.100 -0.036 0.000 1.054 230 R CB 0.119 30.398 30.300 -0.034 0.000 0.985 230 R HN 0.697 nan 8.270 nan 0.000 0.489 231 G N -0.881 107.904 108.800 -0.024 0.000 2.201 231 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.212 231 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.212 231 G C 0.374 175.268 174.900 -0.011 0.000 0.994 231 G CA -0.179 44.913 45.100 -0.014 0.000 0.644 231 G HN 0.555 nan 8.290 nan 0.000 0.508 232 G N -0.344 108.447 108.800 -0.016 0.000 2.616 232 G HA2 0.539 4.499 3.960 -0.000 0.000 0.268 232 G HA3 0.539 4.499 3.960 -0.000 0.000 0.268 232 G C 0.114 175.007 174.900 -0.013 0.000 1.213 232 G CA -0.497 44.595 45.100 -0.013 0.000 0.926 232 G HN 0.343 nan 8.290 nan 0.000 0.523 233 R N -1.361 119.131 120.500 -0.013 0.000 2.536 233 R HA 0.533 4.873 4.340 -0.000 0.000 0.279 233 R C -0.918 175.366 176.300 -0.027 0.000 1.001 233 R CA -0.687 55.405 56.100 -0.014 0.000 1.027 233 R CB 1.504 31.799 30.300 -0.009 0.000 1.096 233 R HN 0.369 nan 8.270 nan 0.000 0.502 234 L N 2.492 123.701 121.223 -0.023 0.000 2.381 234 L HA 0.588 4.928 4.340 -0.000 0.000 0.274 234 L C -1.059 175.791 176.870 -0.034 0.000 0.988 234 L CA -0.724 54.096 54.840 -0.033 0.000 0.824 234 L CB 1.830 43.875 42.059 -0.023 0.000 1.263 234 L HN 0.427 nan 8.230 nan 0.000 0.410 235 V N 6.346 126.225 119.914 -0.058 0.000 2.448 235 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 235 V C -0.058 175.998 176.094 -0.063 0.000 1.025 235 V CA -0.371 61.892 62.300 -0.062 0.000 0.859 235 V CB 1.670 33.443 31.823 -0.083 0.000 0.988 235 V HN 0.804 nan 8.190 nan 0.000 0.431 236 I N 4.824 125.356 120.570 -0.064 0.000 2.389 236 I HA 0.663 4.833 4.170 -0.000 0.000 0.288 236 I C -0.053 175.990 176.117 -0.124 0.000 0.999 236 I CA -0.643 60.611 61.300 -0.077 0.000 1.129 236 I CB 1.772 39.732 38.000 -0.067 0.000 1.288 236 I HN 0.564 nan 8.210 nan 0.000 0.444 237 V N 5.054 124.907 119.914 -0.102 0.000 2.313 237 V HA 0.684 4.804 4.120 -0.000 0.000 0.278 237 V C -0.832 175.183 176.094 -0.131 0.000 1.017 237 V CA -0.339 61.888 62.300 -0.121 0.000 0.823 237 V CB 1.468 33.257 31.823 -0.056 0.000 1.010 237 V HN 0.784 nan 8.190 nan 0.000 0.443 238 N N 2.441 121.010 118.700 -0.220 0.000 2.555 238 N HA 0.550 5.290 4.740 -0.000 0.000 0.265 238 N C 0.390 175.773 175.510 -0.212 0.000 1.135 238 N CA -0.653 52.290 53.050 -0.178 0.000 0.925 238 N CB 2.080 40.489 38.487 -0.130 0.000 1.662 238 N HN 0.404 nan 8.380 nan 0.000 0.489 239 L N 0.583 121.694 121.223 -0.187 0.000 2.044 239 L HA 0.063 4.403 4.340 -0.000 0.000 0.205 239 L C 0.856 177.644 176.870 -0.137 0.000 1.075 239 L CA 1.122 55.797 54.840 -0.274 0.000 0.747 239 L CB -0.167 41.644 42.059 -0.413 0.000 0.903 239 L HN 0.526 nan 8.230 nan 0.000 0.435 240 Q N -0.380 119.369 119.800 -0.086 0.000 2.256 240 Q HA 0.264 4.604 4.340 -0.000 0.000 0.232 240 Q C -2.206 173.819 176.000 0.042 0.000 0.965 240 Q CA -2.039 53.742 55.803 -0.036 0.000 0.908 240 Q CB 0.758 29.479 28.738 -0.028 0.000 1.209 240 Q HN -0.043 nan 8.270 nan 0.000 0.489 241 P HA 0.025 nan 4.420 nan 0.000 0.274 241 P C -0.844 176.464 177.300 0.014 0.000 1.231 241 P CA -0.159 62.983 63.100 0.070 0.000 0.790 241 P CB 0.708 32.425 31.700 0.027 0.000 0.951 242 T N -2.282 112.269 114.554 -0.005 0.000 2.949 242 T HA 0.285 4.635 4.350 -0.000 0.000 0.287 242 T C 1.081 175.726 174.700 -0.092 0.000 1.034 242 T CA -0.623 61.451 62.100 -0.044 0.000 1.018 242 T CB 1.352 70.196 68.868 -0.040 0.000 1.135 242 T HN 0.101 nan 8.240 nan 0.000 0.532 243 K N -0.287 119.995 120.400 -0.197 0.000 2.103 243 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 243 K C 1.069 177.449 176.600 -0.366 0.000 1.048 243 K CA 1.491 57.570 56.287 -0.346 0.000 0.930 243 K CB -1.064 31.101 32.500 -0.559 0.000 0.716 243 K HN 0.829 nan 8.250 nan 0.000 0.444 244 H N -0.279 118.820 119.070 0.047 0.000 2.490 244 H HA 0.293 4.849 4.556 -0.000 0.000 0.285 244 H C 0.482 175.822 175.328 0.019 0.000 1.127 244 H CA -0.150 55.963 56.048 0.109 0.000 0.993 244 H CB 0.234 30.116 29.762 0.199 0.000 1.653 244 H HN 0.314 nan 8.280 nan 0.000 0.557 245 D N 1.540 121.950 120.400 0.016 0.000 2.149 245 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 245 D C 2.514 178.788 176.300 -0.044 0.000 0.990 245 D CA 1.399 55.396 54.000 -0.006 0.000 0.839 245 D CB 0.210 41.007 40.800 -0.005 0.000 0.948 245 D HN 0.513 nan 8.370 nan 0.000 0.460 246 R N 0.282 120.693 120.500 -0.149 0.000 2.148 246 R HA -0.110 4.230 4.340 -0.000 0.000 0.227 246 R C 1.895 178.067 176.300 -0.212 0.000 1.103 246 R CA 1.706 57.677 56.100 -0.215 0.000 0.983 246 R CB -1.694 28.422 30.300 -0.307 0.000 0.874 246 R HN 0.508 nan 8.270 nan 0.000 0.451 247 H N -0.537 118.554 119.070 0.035 0.000 2.548 247 H HA 0.529 5.084 4.556 -0.000 0.000 0.265 247 H C 1.081 176.409 175.328 0.000 0.000 0.969 247 H CA 0.015 56.070 56.048 0.013 0.000 1.155 247 H CB 0.362 30.123 29.762 -0.001 0.000 1.394 247 H HN 0.613 nan 8.280 nan 0.000 0.570 248 A N 0.748 123.617 122.820 0.081 0.000 2.440 248 A HA 0.043 4.363 4.320 -0.000 0.000 0.251 248 A C 0.242 177.841 177.584 0.026 0.000 1.089 248 A CA -0.332 51.729 52.037 0.040 0.000 0.779 248 A CB 0.251 19.261 19.000 0.015 0.000 1.022 248 A HN 0.345 nan 8.150 nan 0.000 0.492 249 D N 0.067 120.477 120.400 0.017 0.000 2.234 249 D HA 0.139 4.779 4.640 -0.000 0.000 0.205 249 D C 0.072 176.381 176.300 0.015 0.000 0.962 249 D CA 1.101 55.111 54.000 0.017 0.000 0.855 249 D CB 0.251 41.059 40.800 0.013 0.000 0.951 249 D HN 0.298 nan 8.370 nan 0.000 0.500 250 L N -0.134 121.092 121.223 0.005 0.000 2.470 250 L HA 0.815 5.155 4.340 -0.000 0.000 0.268 250 L C -1.267 175.592 176.870 -0.018 0.000 0.964 250 L CA -0.663 54.179 54.840 0.003 0.000 0.839 250 L CB 0.966 43.027 42.059 0.003 0.000 1.276 250 L HN 0.046 nan 8.230 nan 0.000 0.403 251 R N 4.216 124.707 120.500 -0.014 0.000 2.360 251 R HA 0.848 5.188 4.340 -0.000 0.000 0.318 251 R C -0.934 175.319 176.300 -0.079 0.000 0.950 251 R CA -0.221 55.841 56.100 -0.064 0.000 0.837 251 R CB 1.125 31.414 30.300 -0.018 0.000 1.165 251 R HN 0.847 nan 8.270 nan 0.000 0.458 252 I N 2.506 122.975 120.570 -0.168 0.000 2.362 252 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 252 I C -0.542 175.410 176.117 -0.274 0.000 0.994 252 I CA -1.024 60.200 61.300 -0.127 0.000 1.158 252 I CB 1.910 39.869 38.000 -0.069 0.000 1.315 252 I HN 0.732 nan 8.210 nan 0.000 0.451 253 H N 4.723 123.757 119.070 -0.060 0.000 2.690 253 H HA 0.704 5.260 4.556 -0.000 0.000 0.280 253 H C 0.273 175.527 175.328 -0.124 0.000 1.138 253 H CA -0.150 55.823 56.048 -0.125 0.000 1.241 253 H CB 1.150 30.830 29.762 -0.137 0.000 1.394 253 H HN 0.834 nan 8.280 nan 0.000 0.489 254 G N 1.006 109.749 108.800 -0.096 0.000 2.495 254 G HA2 0.142 4.102 3.960 -0.000 0.000 0.294 254 G HA3 0.142 4.102 3.960 -0.000 0.000 0.294 254 G C -1.791 173.015 174.900 -0.155 0.000 1.397 254 G CA -0.975 44.071 45.100 -0.090 0.000 0.790 254 G HN 0.234 nan 8.290 nan 0.000 0.486 255 Y N 0.374 120.711 120.300 0.062 0.000 2.465 255 Y HA 0.242 4.791 4.550 -0.000 0.000 0.331 255 Y C 1.947 177.842 175.900 -0.008 0.000 1.102 255 Y CA 0.045 58.161 58.100 0.027 0.000 1.358 255 Y CB 1.422 39.907 38.460 0.042 0.000 1.213 255 Y HN 0.178 nan 8.280 nan 0.000 0.525 256 V N 2.396 122.373 119.914 0.105 0.000 2.392 256 V HA -0.310 3.809 4.120 -0.000 0.000 0.249 256 V C 1.412 177.518 176.094 0.019 0.000 1.059 256 V CA 2.152 64.471 62.300 0.032 0.000 1.051 256 V CB -0.284 31.538 31.823 -0.002 0.000 0.658 256 V HN 0.806 nan 8.190 nan 0.000 0.455 257 D N -0.588 119.835 120.400 0.038 0.000 2.117 257 D HA -0.164 4.476 4.640 -0.000 0.000 0.197 257 D C 2.237 178.536 176.300 -0.002 0.000 0.987 257 D CA 1.247 55.246 54.000 -0.001 0.000 0.829 257 D CB -0.132 40.660 40.800 -0.013 0.000 0.961 257 D HN 0.522 nan 8.370 nan 0.000 0.460 258 E N 0.225 120.450 120.200 0.042 0.000 2.072 258 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 258 E C 2.075 178.667 176.600 -0.013 0.000 0.985 258 E CA 0.536 56.954 56.400 0.029 0.000 0.801 258 E CB 0.266 30.025 29.700 0.097 0.000 0.750 258 E HN 0.032 nan 8.360 nan 0.000 0.452 259 V N 1.199 121.108 119.914 -0.008 0.000 2.307 259 V HA -0.274 3.846 4.120 -0.000 0.000 0.245 259 V C 2.465 178.498 176.094 -0.102 0.000 1.045 259 V CA 1.404 63.672 62.300 -0.053 0.000 1.024 259 V CB -0.360 31.446 31.823 -0.029 0.000 0.651 259 V HN 0.367 nan 8.190 nan 0.000 0.449 260 M N -0.375 119.179 119.600 -0.077 0.000 2.175 260 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 260 M C 2.268 178.493 176.300 -0.123 0.000 1.063 260 M CA 1.731 56.972 55.300 -0.098 0.000 1.119 260 M CB -1.691 30.856 32.600 -0.088 0.000 1.377 260 M HN 0.387 nan 8.290 nan 0.000 0.415 261 T N 0.306 114.798 114.554 -0.103 0.000 2.708 261 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 261 T C 2.032 176.638 174.700 -0.157 0.000 1.037 261 T CA 1.258 63.298 62.100 -0.100 0.000 1.146 261 T CB -0.168 68.661 68.868 -0.065 0.000 0.865 261 T HN 0.364 nan 8.240 nan 0.000 0.435 262 R N 0.177 120.551 120.500 -0.210 0.000 2.115 262 R HA 0.032 4.372 4.340 -0.000 0.000 0.230 262 R C 2.353 178.234 176.300 -0.698 0.000 1.111 262 R CA 0.783 56.657 56.100 -0.376 0.000 0.976 262 R CB -0.453 29.646 30.300 -0.335 0.000 0.870 262 R HN 0.229 nan 8.270 nan 0.000 0.445 263 L N 0.381 121.303 121.223 -0.502 0.000 2.027 263 L HA -0.134 4.206 4.340 -0.000 0.000 0.206 263 L C 1.995 178.662 176.870 -0.340 0.000 1.074 263 L CA 1.765 56.317 54.840 -0.480 0.000 0.745 263 L CB -0.249 41.648 42.059 -0.270 0.000 0.898 263 L HN 0.098 nan 8.230 nan 0.000 0.433 264 M N -0.678 118.793 119.600 -0.214 0.000 2.159 264 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 264 M C 2.233 178.487 176.300 -0.078 0.000 1.063 264 M CA 1.548 56.777 55.300 -0.118 0.000 1.110 264 M CB -1.303 31.247 32.600 -0.082 0.000 1.374 264 M HN 0.448 nan 8.290 nan 0.000 0.411 265 E N -0.387 119.748 120.200 -0.110 0.000 2.072 265 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 265 E C 1.863 178.500 176.600 0.062 0.000 0.985 265 E CA 1.118 57.505 56.400 -0.022 0.000 0.801 265 E CB 0.001 29.686 29.700 -0.025 0.000 0.750 265 E HN 0.647 nan 8.360 nan 0.000 0.452 266 H N -0.347 118.598 119.070 -0.209 0.000 2.389 266 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 266 H C 2.034 177.431 175.328 0.114 0.000 1.081 266 H CA 0.786 56.686 56.048 -0.248 0.000 1.345 266 H CB 0.170 29.502 29.762 -0.716 0.000 1.393 266 H HN 0.180 nan 8.280 nan 0.000 0.520 267 L N -0.179 121.119 121.223 0.125 0.000 2.478 267 L HA 0.069 4.409 4.340 -0.000 0.000 0.223 267 L C 1.486 178.520 176.870 0.274 0.000 1.140 267 L CA 0.481 55.462 54.840 0.235 0.000 0.842 267 L CB 0.073 42.120 42.059 -0.020 0.000 0.953 267 L HN 0.459 nan 8.230 nan 0.000 0.452 268 G N 0.818 109.731 108.800 0.189 0.000 2.176 268 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 268 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 268 G C -0.059 174.898 174.900 0.095 0.000 1.024 268 G CA -0.055 45.131 45.100 0.143 0.000 0.755 268 G HN 0.242 nan 8.290 nan 0.000 0.507 269 L N -0.002 121.260 121.223 0.065 0.000 2.325 269 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 269 L C 0.302 177.184 176.870 0.019 0.000 1.023 269 L CA -1.104 53.760 54.840 0.039 0.000 0.811 269 L CB 1.811 43.886 42.059 0.026 0.000 1.249 269 L HN 0.108 nan 8.230 nan 0.000 0.431 270 E N 2.058 122.269 120.200 0.019 0.000 2.231 270 E HA 0.447 4.797 4.350 -0.000 0.000 0.277 270 E C -0.311 176.293 176.600 0.007 0.000 0.999 270 E CA -0.675 55.733 56.400 0.013 0.000 0.827 270 E CB 2.399 32.109 29.700 0.018 0.000 1.101 270 E HN 0.380 nan 8.360 nan 0.000 0.393 271 I N 4.536 125.107 120.570 0.002 0.000 2.379 271 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 271 I C -1.584 174.546 176.117 0.021 0.000 1.063 271 I CA -1.624 59.678 61.300 0.003 0.000 1.351 271 I CB 0.618 38.614 38.000 -0.008 0.000 1.410 271 I HN 0.402 nan 8.210 nan 0.000 0.505 272 P HA 0.200 nan 4.420 nan 0.000 0.272 272 P C -0.603 176.740 177.300 0.071 0.000 1.230 272 P CA -0.492 62.636 63.100 0.045 0.000 0.788 272 P CB 0.833 32.561 31.700 0.047 0.000 0.949 273 A N 1.642 124.504 122.820 0.071 0.000 2.407 273 A HA 0.244 4.564 4.320 -0.000 0.000 0.248 273 A C -0.859 176.820 177.584 0.160 0.000 1.082 273 A CA -0.396 51.699 52.037 0.096 0.000 0.785 273 A CB -0.156 18.875 19.000 0.053 0.000 1.020 273 A HN 0.689 nan 8.150 nan 0.000 0.489 274 W N 1.210 122.499 121.300 -0.019 0.000 2.294 274 W HA 0.505 5.165 4.660 -0.000 0.000 0.314 274 W C 0.120 176.623 176.519 -0.026 0.000 1.044 274 W CA 0.094 57.424 57.345 -0.024 0.000 1.284 274 W CB 0.829 30.270 29.460 -0.033 0.000 1.231 274 W HN 0.763 nan 8.180 nan 0.000 0.419 275 D N 4.872 125.017 120.400 -0.426 0.000 2.894 275 D HA 0.481 5.121 4.640 -0.000 0.000 0.248 275 D C 0.771 176.629 176.300 -0.736 0.000 1.291 275 D CA 0.427 54.163 54.000 -0.440 0.000 0.840 275 D CB -0.254 40.402 40.800 -0.240 0.000 1.044 275 D HN 1.048 nan 8.370 nan 0.000 0.484 276 G N 0.577 108.479 108.800 -1.497 0.000 2.712 276 G HA2 0.001 3.961 3.960 -0.000 0.000 0.683 276 G HA3 0.001 3.961 3.960 -0.000 0.000 0.683 276 G C -2.927 171.252 174.900 -1.202 0.000 1.320 276 G CA -0.672 43.524 45.100 -1.507 0.000 0.847 276 G HN 0.377 nan 8.290 nan 0.000 0.553 277 P HA 0.416 nan 4.420 nan 0.000 0.267 277 P C -0.288 176.962 177.300 -0.083 0.000 1.209 277 P CA 0.186 63.279 63.100 -0.012 0.000 0.763 277 P CB 0.609 32.330 31.700 0.035 0.000 0.816 278 R N 2.378 122.876 120.500 -0.003 0.000 2.604 278 R HA 0.479 4.819 4.340 -0.000 0.000 0.281 278 R C -1.360 174.954 176.300 0.023 0.000 1.020 278 R CA -0.960 55.128 56.100 -0.020 0.000 0.899 278 R CB 1.733 32.002 30.300 -0.051 0.000 1.205 278 R HN 0.154 nan 8.270 nan 0.000 0.450 279 V N 3.835 123.753 119.914 0.006 0.000 2.370 279 V HA 0.410 4.530 4.120 -0.000 0.000 0.283 279 V C -0.349 175.747 176.094 0.004 0.000 1.023 279 V CA -0.862 61.446 62.300 0.014 0.000 0.857 279 V CB 1.572 33.401 31.823 0.010 0.000 0.985 279 V HN 0.488 nan 8.190 nan 0.000 0.443 280 L N 4.304 125.532 121.223 0.008 0.000 2.316 280 L HA 0.558 4.898 4.340 -0.000 0.000 0.280 280 L C 1.091 177.951 176.870 -0.017 0.000 1.006 280 L CA 0.404 55.235 54.840 -0.015 0.000 0.836 280 L CB 1.379 43.418 42.059 -0.034 0.000 1.221 280 L HN 0.563 nan 8.230 nan 0.000 0.418 281 E N 3.525 123.713 120.200 -0.020 0.000 2.046 281 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 281 E C 0.063 176.649 176.600 -0.025 0.000 0.982 281 E CA 1.044 57.434 56.400 -0.017 0.000 0.800 281 E CB 0.172 29.860 29.700 -0.020 0.000 0.756 281 E HN 0.573 nan 8.360 nan 0.000 0.449 282 R N -0.300 120.179 120.500 -0.035 0.000 2.637 282 R HA 0.567 4.907 4.340 -0.000 0.000 0.291 282 R C -0.571 175.688 176.300 -0.067 0.000 0.963 282 R CA -0.489 55.587 56.100 -0.040 0.000 0.901 282 R CB 1.999 32.283 30.300 -0.027 0.000 1.160 282 R HN -0.018 nan 8.270 nan 0.000 0.457 283 A N 3.406 126.177 122.820 -0.081 0.000 2.425 283 A HA 0.318 4.638 4.320 -0.000 0.000 0.249 283 A C -0.159 177.381 177.584 -0.072 0.000 1.084 283 A CA -0.265 51.706 52.037 -0.110 0.000 0.781 283 A CB 0.199 19.126 19.000 -0.121 0.000 1.019 283 A HN 0.586 nan 8.150 nan 0.000 0.490 284 L N 2.342 123.520 121.223 -0.076 0.000 2.416 284 L HA 0.399 4.739 4.340 -0.000 0.000 0.262 284 L C -1.801 175.044 176.870 -0.041 0.000 1.093 284 L CA -1.883 52.927 54.840 -0.051 0.000 0.801 284 L CB 0.488 42.517 42.059 -0.049 0.000 1.191 284 L HN 0.490 nan 8.230 nan 0.000 0.459 285 P HA 0.100 nan 4.420 nan 0.000 0.269 285 P C -2.480 174.809 177.300 -0.017 0.000 1.215 285 P CA -0.814 62.276 63.100 -0.017 0.000 0.780 285 P CB -0.420 31.274 31.700 -0.010 0.000 0.898 286 P HA 0.033 nan 4.420 nan 0.000 0.265 286 P C -0.235 177.065 177.300 -0.001 0.000 1.193 286 P CA 0.372 63.469 63.100 -0.005 0.000 0.765 286 P CB 0.520 32.225 31.700 0.009 0.000 0.823 287 L N 4.975 126.197 121.223 -0.002 0.000 2.466 287 L HA 0.254 4.594 4.340 -0.000 0.000 0.257 287 L C -1.696 175.183 176.870 0.015 0.000 1.189 287 L CA -1.969 52.873 54.840 0.003 0.000 0.813 287 L CB -0.350 41.709 42.059 -0.000 0.000 1.118 287 L HN 0.251 nan 8.230 nan 0.000 0.471 288 P HA 0.102 nan 4.420 nan 0.000 0.266 288 P C -1.384 175.937 177.300 0.036 0.000 1.195 288 P CA -0.072 63.043 63.100 0.025 0.000 0.768 288 P CB 0.419 32.131 31.700 0.021 0.000 0.838 289 R N 2.155 122.683 120.500 0.048 0.000 2.807 289 R HA 0.773 5.113 4.340 -0.000 0.000 0.276 289 R C -2.702 173.644 176.300 0.076 0.000 0.979 289 R CA -2.206 53.935 56.100 0.069 0.000 0.928 289 R CB -0.346 30.006 30.300 0.087 0.000 1.191 289 R HN 0.161 nan 8.270 nan 0.000 0.471 290 P HA 0.155 nan 4.420 nan 0.000 0.269 290 P C -2.305 175.040 177.300 0.075 0.000 1.209 290 P CA -0.842 62.309 63.100 0.086 0.000 0.776 290 P CB -0.025 31.743 31.700 0.114 0.000 0.876 291 P HA 0.022 nan 4.420 nan 0.000 0.269 291 P C -0.524 176.728 177.300 -0.080 0.000 1.209 291 P CA 0.043 63.137 63.100 -0.010 0.000 0.776 291 P CB 0.230 31.916 31.700 -0.023 0.000 0.876 292 T N 4.113 118.590 114.554 -0.128 0.000 2.870 292 T HA 0.271 4.620 4.350 -0.000 0.000 0.300 292 T C -1.770 172.677 174.700 -0.421 0.000 0.989 292 T CA -0.452 61.443 62.100 -0.342 0.000 1.139 292 T CB -0.571 68.194 68.868 -0.172 0.000 0.920 292 T HN 0.395 nan 8.240 nan 0.000 0.537 293 P HA 0.312 nan 4.420 nan 0.000 0.274 293 P C 0.204 177.320 177.300 -0.308 0.000 1.246 293 P CA -0.699 62.113 63.100 -0.480 0.000 0.795 293 P CB 0.679 32.000 31.700 -0.633 0.000 1.006 294 K N 0.000 120.289 120.400 -0.186 0.000 2.780 294 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 294 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 294 K CB 0.000 32.452 32.500 -0.080 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543