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 2lpr_1_A DATA FIRST_RESID 15 DATA SEQUENCE NIVGGXXXXX XXXXIEYSIN NXXXASLcSV GFSATKGFVT AGHcGXXTVN DATA SEQUENCE TARXXXXXXX XXXXXIGGAV VGTFAARXVF XXXXPGNDRA WVSLTSAQTL DATA SEQUENCE LPRVASFVTV RGSTEAAVGA AVcRSGRTTX XXXXXXXXXX XGYQcGTITA DATA SEQUENCE KNVTANYAXE GAVRGLTQGN XXXXXAcRGD SGGSWITSAX XXGQAQGVMS DATA SEQUENCE GGGNNcASQR SSLFERLQPI SQYGLSLVTG 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.496 175.510 -0.023 0.000 1.280 15 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 15 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 16 I N 2.282 122.837 120.570 -0.024 0.000 2.301 16 I HA 0.406 4.576 4.170 0.001 0.000 0.292 16 I C -0.002 176.082 176.117 -0.055 0.000 1.046 16 I CA -0.548 60.721 61.300 -0.052 0.000 1.282 16 I CB 0.374 38.372 38.000 -0.004 0.000 1.409 16 I HN 0.157 nan 8.210 nan 0.000 0.484 17 V N 4.783 124.652 119.914 -0.074 0.000 2.735 17 V HA 0.601 4.721 4.120 0.001 0.000 0.310 17 V C 0.743 176.783 176.094 -0.090 0.000 1.061 17 V CA -0.913 61.368 62.300 -0.032 0.000 0.913 17 V CB 2.153 34.004 31.823 0.048 0.000 1.005 17 V HN 0.872 nan 8.190 nan 0.000 0.428 18 G N 1.849 110.598 108.800 -0.085 0.000 2.414 18 G HA2 0.496 4.456 3.960 0.001 0.000 0.236 18 G HA3 0.496 4.456 3.960 0.001 0.000 0.236 18 G C 0.464 175.280 174.900 -0.140 0.000 1.293 18 G CA 0.920 45.897 45.100 -0.206 0.000 0.869 18 G HN 1.758 nan 8.290 nan 0.000 0.556 30 E N 2.192 122.390 120.200 -0.004 0.000 2.366 30 E HA 0.488 4.838 4.350 0.001 0.000 0.266 30 E C -1.799 174.857 176.600 0.094 0.000 1.051 30 E CA -0.351 56.051 56.400 0.005 0.000 0.884 30 E CB 1.083 30.770 29.700 -0.022 0.000 1.006 30 E HN 0.571 nan 8.360 nan 0.000 0.417 31 Y N -0.104 120.181 120.300 -0.025 0.000 2.597 31 Y HA 0.526 5.075 4.550 -0.000 0.000 0.340 31 Y C -1.149 174.783 175.900 0.052 0.000 1.097 31 Y CA -1.108 57.004 58.100 0.020 0.000 1.037 31 Y CB 0.919 39.405 38.460 0.045 0.000 1.305 31 Y HN 0.400 nan 8.280 nan 0.000 0.463 32 S N 1.772 117.499 115.700 0.045 0.000 2.621 32 S HA 0.837 5.308 4.470 0.001 0.000 0.302 32 S C -1.236 173.429 174.600 0.108 0.000 1.093 32 S CA -0.657 57.520 58.200 -0.037 0.000 1.017 32 S CB 1.719 64.920 63.200 0.002 0.000 1.077 32 S HN 0.562 nan 8.310 nan 0.000 0.517 33 I N 2.133 122.723 120.570 0.034 0.000 2.389 33 I HA 0.426 4.597 4.170 0.001 0.000 0.288 33 I C -0.144 175.982 176.117 0.015 0.000 0.999 33 I CA -0.300 61.051 61.300 0.085 0.000 1.129 33 I CB 0.883 38.877 38.000 -0.009 0.000 1.288 33 I HN 0.695 nan 8.210 nan 0.000 0.444 34 N N 4.754 123.473 118.700 0.030 0.000 2.708 34 N HA -0.260 4.480 4.740 0.001 0.000 0.251 34 N C 0.012 175.522 175.510 -0.000 0.000 1.017 34 N CA 0.794 53.847 53.050 0.005 0.000 0.742 34 N CB -1.136 37.336 38.487 -0.026 0.000 0.943 34 N HN 0.795 nan 8.380 nan 0.000 0.539 40 S N 0.290 115.951 115.700 -0.066 0.000 2.589 40 S HA 0.604 5.074 4.470 0.001 0.000 0.265 40 S C -0.292 174.232 174.600 -0.128 0.000 1.342 40 S CA 0.199 58.346 58.200 -0.089 0.000 1.005 40 S CB 0.325 63.464 63.200 -0.103 0.000 0.909 40 S HN 0.434 nan 8.310 nan 0.000 0.555 41 L N 0.754 121.886 121.223 -0.152 0.000 2.354 41 L HA 0.650 4.991 4.340 0.001 0.000 0.269 41 L C -0.538 176.157 176.870 -0.292 0.000 1.005 41 L CA -0.643 54.062 54.840 -0.224 0.000 0.819 41 L CB 1.807 43.782 42.059 -0.140 0.000 1.311 41 L HN 0.654 nan 8.230 nan 0.000 0.423 42 c N -0.302 117.998 118.600 -0.500 0.000 3.336 42 c HA 0.693 5.263 4.570 0.001 0.000 0.352 42 c C -0.279 173.642 174.090 -0.282 0.000 1.567 42 c CA -0.447 55.645 56.329 -0.395 0.000 1.328 42 c CB 2.630 44.915 42.510 -0.375 0.000 1.922 42 c HN 0.834 nan 8.230 nan 0.000 0.439 43 S N 0.061 115.765 115.700 0.007 0.000 2.568 43 S HA 0.620 5.091 4.470 0.001 0.000 0.302 43 S C -0.787 173.939 174.600 0.210 0.000 1.082 43 S CA -0.472 57.780 58.200 0.087 0.000 1.009 43 S CB 1.550 64.754 63.200 0.007 0.000 1.069 43 S HN 0.514 nan 8.310 nan 0.000 0.500 44 V N 2.727 122.622 119.914 -0.031 0.000 2.637 44 V HA 0.291 4.412 4.120 0.001 0.000 0.296 44 V C 1.398 177.336 176.094 -0.260 0.000 1.046 44 V CA 0.581 62.635 62.300 -0.410 0.000 1.066 44 V CB 0.827 32.205 31.823 -0.742 0.000 0.968 44 V HN 1.121 nan 8.190 nan 0.000 0.483 45 G N 3.784 112.478 108.800 -0.176 0.000 2.670 45 G HA2 0.192 4.153 3.960 0.001 0.000 0.219 45 G HA3 0.192 4.153 3.960 0.001 0.000 0.219 45 G C -0.264 174.175 174.900 -0.769 0.000 1.342 45 G CA 0.259 45.158 45.100 -0.335 0.000 0.902 45 G HN 0.473 nan 8.290 nan 0.000 0.553 46 F N -0.186 119.837 119.950 0.121 0.000 2.581 46 F HA 0.563 5.091 4.527 0.001 0.000 0.311 46 F C 0.265 176.143 175.800 0.130 0.000 1.113 46 F CA -0.866 57.192 58.000 0.098 0.000 0.935 46 F CB 2.096 41.149 39.000 0.089 0.000 1.232 46 F HN 0.018 nan 8.300 nan 0.000 0.445 47 S N 0.704 116.569 115.700 0.275 0.000 2.596 47 S HA 0.337 4.808 4.470 0.001 0.000 0.260 47 S C 1.265 175.973 174.600 0.180 0.000 1.336 47 S CA 0.081 58.405 58.200 0.206 0.000 0.993 47 S CB 1.040 64.318 63.200 0.129 0.000 0.923 47 S HN 0.819 nan 8.310 nan 0.000 0.567 48 A N 1.161 123.984 122.820 0.006 0.000 2.285 48 A HA -0.024 4.296 4.320 0.001 0.000 0.214 48 A C 0.979 178.579 177.584 0.026 0.000 1.188 48 A CA 1.011 53.055 52.037 0.013 0.000 0.707 48 A CB -0.927 18.081 19.000 0.014 0.000 0.771 48 A HN 0.652 nan 8.150 nan 0.000 0.488 49 T N 1.238 115.816 114.554 0.040 0.000 2.869 49 T HA 0.373 4.724 4.350 0.001 0.000 0.295 49 T C 0.026 174.774 174.700 0.080 0.000 0.987 49 T CA -0.206 61.942 62.100 0.080 0.000 1.109 49 T CB 1.064 70.031 68.868 0.166 0.000 0.932 49 T HN 0.369 nan 8.240 nan 0.000 0.518 50 K N 1.396 121.850 120.400 0.090 0.000 2.110 50 K HA 0.707 5.028 4.320 0.001 0.000 0.263 50 K C 0.386 177.078 176.600 0.153 0.000 0.975 50 K CA -0.750 55.591 56.287 0.090 0.000 0.895 50 K CB 1.612 34.151 32.500 0.065 0.000 1.060 50 K HN 0.785 nan 8.250 nan 0.000 0.448 51 G N 1.171 110.068 108.800 0.162 0.000 2.606 51 G HA2 0.614 4.575 3.960 0.001 0.000 0.300 51 G HA3 0.614 4.575 3.960 0.001 0.000 0.300 51 G C -1.861 173.153 174.900 0.190 0.000 1.360 51 G CA -0.848 44.360 45.100 0.181 0.000 0.783 51 G HN 0.482 nan 8.290 nan 0.000 0.484 52 F N -0.667 119.324 119.950 0.068 0.000 2.599 52 F HA 0.794 5.321 4.527 -0.000 0.000 0.311 52 F C -0.271 175.563 175.800 0.056 0.000 1.076 52 F CA -1.714 56.299 58.000 0.022 0.000 0.937 52 F CB 1.411 40.363 39.000 -0.080 0.000 1.282 52 F HN 0.622 nan 8.300 nan 0.000 0.460 53 V N -0.245 119.893 119.914 0.374 0.000 2.644 53 V HA 0.892 5.012 4.120 0.001 0.000 0.295 53 V C -0.279 176.035 176.094 0.368 0.000 1.053 53 V CA 0.088 62.575 62.300 0.311 0.000 0.987 53 V CB 0.882 32.907 31.823 0.335 0.000 1.006 53 V HN 1.211 nan 8.190 nan 0.000 0.472 54 T N 1.720 116.442 114.554 0.280 0.000 2.645 54 T HA 0.728 5.079 4.350 0.001 0.000 0.300 54 T C -0.448 174.405 174.700 0.255 0.000 1.210 54 T CA 0.026 62.303 62.100 0.295 0.000 1.034 54 T CB 1.552 70.647 68.868 0.379 0.000 1.537 54 T HN 1.531 nan 8.240 nan 0.000 0.492 55 A N 0.135 123.079 122.820 0.208 0.000 2.388 55 A HA 0.579 4.900 4.320 0.001 0.000 0.257 55 A C 1.471 179.110 177.584 0.092 0.000 1.095 55 A CA 0.351 52.444 52.037 0.094 0.000 0.791 55 A CB 0.084 19.010 19.000 -0.123 0.000 1.029 55 A HN 1.008 nan 8.150 nan 0.000 0.489 56 G N 0.695 109.594 108.800 0.165 0.000 2.408 56 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 56 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 56 G C 1.222 176.103 174.900 -0.032 0.000 1.150 56 G CA 1.126 46.352 45.100 0.210 0.000 0.776 56 G HN 1.042 nan 8.290 nan 0.000 0.542 57 H N -0.582 118.275 119.070 -0.356 0.000 2.545 57 H HA 0.016 4.573 4.556 0.001 0.000 0.282 57 H C 1.912 177.010 175.328 -0.385 0.000 1.020 57 H CA 1.009 56.523 56.048 -0.889 0.000 1.243 57 H CB -0.826 27.968 29.762 -1.613 0.000 1.377 57 H HN 0.294 nan 8.280 nan 0.000 0.581 58 c N 1.021 119.330 118.600 -0.485 0.000 2.446 58 c HA 0.315 4.886 4.570 0.001 0.000 0.279 58 c C 1.705 175.596 174.090 -0.331 0.000 1.366 58 c CA 0.619 56.787 56.329 -0.269 0.000 1.763 58 c CB -0.677 41.842 42.510 0.015 0.000 1.929 58 c HN 0.834 nan 8.230 nan 0.000 0.509 63 V N 2.188 122.080 119.914 -0.037 0.000 2.928 63 V HA 0.155 4.275 4.120 0.001 0.000 0.307 63 V C 0.615 176.700 176.094 -0.015 0.000 1.105 63 V CA 0.638 62.939 62.300 0.003 0.000 1.223 63 V CB -0.875 30.945 31.823 -0.004 0.000 0.930 63 V HN 1.165 nan 8.190 nan 0.000 0.499 64 N N 1.634 120.332 118.700 -0.003 0.000 2.695 64 N HA -0.130 4.610 4.740 0.001 0.000 0.281 64 N C -0.698 174.816 175.510 0.007 0.000 1.648 64 N CA 0.547 53.591 53.050 -0.011 0.000 1.250 64 N CB -0.502 37.970 38.487 -0.024 0.000 0.876 64 N HN 0.812 nan 8.380 nan 0.000 0.473 65 T N 0.649 115.256 114.554 0.088 0.000 2.879 65 T HA 0.736 5.087 4.350 0.001 0.000 0.290 65 T C -0.243 174.567 174.700 0.183 0.000 0.993 65 T CA -0.413 61.753 62.100 0.109 0.000 0.975 65 T CB 1.749 70.653 68.868 0.059 0.000 0.981 65 T HN 0.626 nan 8.240 nan 0.000 0.439 66 A N 3.788 126.729 122.820 0.202 0.000 2.305 66 A HA 0.875 5.195 4.320 0.001 0.000 0.322 66 A C 0.103 177.817 177.584 0.215 0.000 1.187 66 A CA -0.689 51.532 52.037 0.306 0.000 0.825 66 A CB 0.827 19.964 19.000 0.229 0.000 1.164 66 A HN 0.819 nan 8.150 nan 0.000 0.498 81 G N 4.027 112.854 108.800 0.045 0.000 2.338 81 G HA2 0.048 4.009 3.960 0.001 0.000 0.296 81 G HA3 0.048 4.009 3.960 0.001 0.000 0.296 81 G C 1.071 175.988 174.900 0.028 0.000 1.040 81 G CA 0.826 45.943 45.100 0.029 0.000 1.004 81 G HN 2.024 nan 8.290 nan 0.000 0.509 82 G N -2.105 106.715 108.800 0.033 0.000 2.189 82 G HA2 0.146 4.107 3.960 0.001 0.000 0.267 82 G HA3 0.146 4.107 3.960 0.001 0.000 0.267 82 G C 0.695 175.614 174.900 0.033 0.000 0.975 82 G CA 1.394 46.511 45.100 0.030 0.000 0.644 82 G HN 2.399 nan 8.290 nan 0.000 0.537 83 A N -0.190 122.653 122.820 0.038 0.000 2.317 83 A HA 0.784 5.104 4.320 0.001 0.000 0.327 83 A C 0.369 177.982 177.584 0.048 0.000 1.178 83 A CA -0.151 51.908 52.037 0.036 0.000 0.817 83 A CB 1.739 20.757 19.000 0.030 0.000 1.189 83 A HN 1.110 nan 8.150 nan 0.000 0.489 84 V N 3.164 123.102 119.914 0.041 0.000 2.540 84 V HA 0.115 4.236 4.120 0.001 0.000 0.297 84 V C 1.404 177.521 176.094 0.040 0.000 1.024 84 V CA 1.005 63.331 62.300 0.044 0.000 1.105 84 V CB 0.843 32.684 31.823 0.030 0.000 0.938 84 V HN 1.058 nan 8.190 nan 0.000 0.482 85 V N 1.825 121.769 119.914 0.050 0.000 3.572 85 V HA 0.811 4.931 4.120 0.001 0.000 0.260 85 V C 0.688 176.783 176.094 0.003 0.000 1.324 85 V CA 0.939 63.264 62.300 0.042 0.000 1.068 85 V CB 0.127 31.996 31.823 0.075 0.000 0.837 85 V HN 1.117 nan 8.190 nan 0.000 0.450 86 G N 0.308 109.097 108.800 -0.019 0.000 2.336 86 G HA2 0.515 4.476 3.960 0.001 0.000 0.286 86 G HA3 0.515 4.476 3.960 0.001 0.000 0.286 86 G C -0.689 174.149 174.900 -0.104 0.000 1.269 86 G CA 0.350 45.394 45.100 -0.094 0.000 0.873 86 G HN 1.001 nan 8.290 nan 0.000 0.494 87 T N -2.382 112.059 114.554 -0.189 0.000 2.864 87 T HA 0.658 5.008 4.350 0.001 0.000 0.299 87 T C -1.014 173.534 174.700 -0.254 0.000 1.166 87 T CA -0.732 61.306 62.100 -0.104 0.000 1.007 87 T CB 1.764 70.591 68.868 -0.068 0.000 1.219 87 T HN 0.608 nan 8.240 nan 0.000 0.506 88 F N 1.454 121.232 119.950 -0.287 0.000 2.541 88 F HA 0.480 5.007 4.527 -0.000 0.000 0.378 88 F C 1.519 177.034 175.800 -0.475 0.000 1.068 88 F CA -0.022 57.758 58.000 -0.367 0.000 1.199 88 F CB 0.642 39.511 39.000 -0.218 0.000 1.091 88 F HN 0.914 nan 8.300 nan 0.000 0.555 89 A N 3.234 125.611 122.820 -0.738 0.000 2.044 89 A HA 0.673 4.993 4.320 0.001 0.000 0.213 89 A C 0.730 178.019 177.584 -0.491 0.000 1.169 89 A CA 0.869 52.459 52.037 -0.746 0.000 0.724 89 A CB -0.052 18.083 19.000 -1.442 0.000 0.840 89 A HN 0.800 nan 8.150 nan 0.000 0.463 90 A N -0.896 121.619 122.820 -0.508 0.000 2.601 90 A HA 0.739 5.059 4.320 0.001 0.000 0.291 90 A C -0.764 176.788 177.584 -0.053 0.000 1.075 90 A CA -0.378 51.534 52.037 -0.209 0.000 0.671 90 A CB 0.984 19.806 19.000 -0.296 0.000 1.277 90 A HN 0.908 nan 8.150 nan 0.000 0.417 100 G N 0.269 108.971 108.800 -0.165 0.000 4.165 100 G HA2 -0.178 3.783 3.960 0.001 0.000 0.211 100 G HA3 -0.178 3.783 3.960 0.001 0.000 0.211 100 G C 0.071 174.963 174.900 -0.013 0.000 1.469 100 G CA 0.485 45.544 45.100 -0.068 0.000 0.964 100 G HN 0.878 nan 8.290 nan 0.000 0.613 101 N N 0.927 119.659 118.700 0.053 0.000 2.890 101 N HA 0.601 5.341 4.740 0.001 0.000 0.317 101 N C -1.658 174.016 175.510 0.272 0.000 1.355 101 N CA -0.255 52.872 53.050 0.129 0.000 0.803 101 N CB 1.682 40.247 38.487 0.131 0.000 1.465 101 N HN 0.308 nan 8.380 nan 0.000 0.591 102 D N 0.327 120.926 120.400 0.332 0.000 2.586 102 D HA 0.199 4.839 4.640 0.001 0.000 0.254 102 D C -1.070 175.449 176.300 0.365 0.000 1.248 102 D CA -0.321 53.970 54.000 0.485 0.000 0.843 102 D CB 0.407 41.556 40.800 0.582 0.000 1.332 102 D HN 0.561 nan 8.370 nan 0.000 0.523 103 R N 0.413 121.124 120.500 0.353 0.000 2.774 103 R HA 0.967 5.307 4.340 0.001 0.000 0.272 103 R C -1.495 175.025 176.300 0.367 0.000 1.000 103 R CA -1.153 55.154 56.100 0.345 0.000 0.906 103 R CB 1.664 32.173 30.300 0.348 0.000 1.227 103 R HN 0.075 nan 8.270 nan 0.000 0.468 104 A N 1.182 124.204 122.820 0.337 0.000 2.566 104 A HA 0.634 4.954 4.320 0.001 0.000 0.290 104 A C -2.232 175.421 177.584 0.115 0.000 1.071 104 A CA -0.758 51.412 52.037 0.221 0.000 0.658 104 A CB 1.547 20.718 19.000 0.285 0.000 1.285 104 A HN 0.840 nan 8.150 nan 0.000 0.427 105 W N 0.808 121.896 121.300 -0.352 0.000 3.022 105 W HA 0.688 5.349 4.660 0.002 0.000 0.335 105 W C -2.357 173.741 176.519 -0.703 0.000 1.133 105 W CA -1.024 56.041 57.345 -0.467 0.000 1.219 105 W CB 0.879 30.128 29.460 -0.353 0.000 1.409 105 W HN 0.566 nan 8.180 nan 0.000 0.507 106 V N 3.737 123.054 119.914 -0.995 0.000 2.417 106 V HA 0.297 4.417 4.120 0.001 0.000 0.291 106 V C 0.360 175.926 176.094 -0.880 0.000 1.024 106 V CA -0.575 60.986 62.300 -1.232 0.000 0.861 106 V CB 1.519 32.303 31.823 -1.731 0.000 0.985 106 V HN 0.541 nan 8.190 nan 0.000 0.436 107 S N 6.162 121.358 115.700 -0.840 0.000 2.499 107 S HA 0.770 5.240 4.470 0.001 0.000 0.279 107 S C -0.492 173.951 174.600 -0.260 0.000 1.219 107 S CA -0.687 57.239 58.200 -0.456 0.000 1.062 107 S CB 1.057 64.027 63.200 -0.384 0.000 0.978 107 S HN 0.469 nan 8.310 nan 0.000 0.489 108 L N 2.103 123.264 121.223 -0.103 0.000 2.365 108 L HA 0.556 4.896 4.340 0.001 0.000 0.267 108 L C 1.103 177.959 176.870 -0.024 0.000 1.033 108 L CA -0.993 53.811 54.840 -0.060 0.000 0.802 108 L CB 1.263 43.327 42.059 0.008 0.000 1.267 108 L HN 0.856 nan 8.230 nan 0.000 0.457 109 T N -3.186 111.360 114.554 -0.013 0.000 2.828 109 T HA 0.058 4.409 4.350 0.001 0.000 0.290 109 T C 1.103 175.809 174.700 0.010 0.000 1.019 109 T CA -0.348 61.750 62.100 -0.003 0.000 1.031 109 T CB 1.377 70.244 68.868 -0.002 0.000 1.001 109 T HN 0.524 nan 8.240 nan 0.000 0.531 110 S N 0.591 116.297 115.700 0.010 0.000 2.387 110 S HA -0.124 4.347 4.470 0.001 0.000 0.230 110 S C 2.252 176.859 174.600 0.012 0.000 1.035 110 S CA 1.267 59.474 58.200 0.012 0.000 1.014 110 S CB -1.109 62.096 63.200 0.009 0.000 0.836 110 S HN 0.901 nan 8.310 nan 0.000 0.466 111 A N 0.788 123.615 122.820 0.011 0.000 2.168 111 A HA 0.070 4.391 4.320 0.001 0.000 0.215 111 A C 0.997 178.589 177.584 0.013 0.000 1.152 111 A CA 0.464 52.508 52.037 0.011 0.000 0.716 111 A CB -0.122 18.884 19.000 0.010 0.000 0.794 111 A HN 0.467 nan 8.150 nan 0.000 0.465 112 Q N 0.302 120.114 119.800 0.019 0.000 2.394 112 Q HA 0.305 4.645 4.340 0.001 0.000 0.248 112 Q C -0.701 175.311 176.000 0.020 0.000 0.992 112 Q CA 0.434 56.252 55.803 0.025 0.000 0.888 112 Q CB 0.271 29.033 28.738 0.041 0.000 1.257 112 Q HN 0.193 nan 8.270 nan 0.000 0.462 113 T N 2.403 116.965 114.554 0.014 0.000 2.788 113 T HA 0.467 4.817 4.350 0.001 0.000 0.296 113 T C 0.258 174.962 174.700 0.006 0.000 1.009 113 T CA -0.557 61.545 62.100 0.004 0.000 0.949 113 T CB 0.300 69.161 68.868 -0.011 0.000 0.946 113 T HN 0.245 nan 8.240 nan 0.000 0.453 114 L N 4.409 125.641 121.223 0.015 0.000 2.349 114 L HA 0.557 4.898 4.340 0.001 0.000 0.275 114 L C -0.252 176.619 176.870 0.001 0.000 1.115 114 L CA -0.625 54.230 54.840 0.024 0.000 0.820 114 L CB 0.575 42.659 42.059 0.042 0.000 1.135 114 L HN 0.398 nan 8.230 nan 0.000 0.445 115 L N 4.511 125.731 121.223 -0.004 0.000 2.370 115 L HA 0.454 4.794 4.340 0.001 0.000 0.266 115 L C -2.121 174.751 176.870 0.004 0.000 1.002 115 L CA -1.543 53.278 54.840 -0.032 0.000 0.818 115 L CB 2.673 44.679 42.059 -0.088 0.000 1.325 115 L HN 0.387 nan 8.230 nan 0.000 0.418 116 P HA 0.211 nan 4.420 nan 0.000 0.220 116 P C -0.748 176.583 177.300 0.051 0.000 1.778 116 P CA -0.027 63.097 63.100 0.040 0.000 0.912 116 P CB 0.013 31.722 31.700 0.015 0.000 1.861 117 R N -0.620 119.913 120.500 0.056 0.000 2.808 117 R HA 0.682 5.023 4.340 0.001 0.000 0.272 117 R C -1.099 175.285 176.300 0.139 0.000 0.995 117 R CA -1.109 55.043 56.100 0.086 0.000 0.917 117 R CB 2.490 32.771 30.300 -0.032 0.000 1.217 117 R HN -0.134 nan 8.270 nan 0.000 0.471 118 V N 1.341 121.364 119.914 0.183 0.000 2.540 118 V HA 0.482 4.603 4.120 0.001 0.000 0.302 118 V C -0.104 176.069 176.094 0.132 0.000 1.035 118 V CA -0.954 61.426 62.300 0.133 0.000 0.873 118 V CB 1.734 33.646 31.823 0.149 0.000 0.992 118 V HN 0.954 nan 8.190 nan 0.000 0.428 119 A N 3.622 126.483 122.820 0.069 0.000 2.477 119 A HA 0.549 4.870 4.320 0.001 0.000 0.246 119 A C 0.838 178.320 177.584 -0.170 0.000 1.078 119 A CA 0.812 52.812 52.037 -0.063 0.000 0.770 119 A CB 0.230 19.197 19.000 -0.054 0.000 1.011 119 A HN 1.296 nan 8.150 nan 0.000 0.494 120 S N -0.216 115.106 115.700 -0.630 0.000 3.060 120 S HA -0.157 4.314 4.470 0.001 0.000 0.443 120 S C -0.277 173.672 174.600 -1.084 0.000 3.093 120 S CA 1.480 59.267 58.200 -0.689 0.000 3.225 120 S CB -0.568 62.419 63.200 -0.355 0.000 0.362 120 S HN 0.896 nan 8.310 nan 0.000 1.415 121 F N -0.846 119.033 119.950 -0.118 0.000 2.613 121 F HA 0.597 5.124 4.527 -0.000 0.000 0.310 121 F C -0.104 175.638 175.800 -0.097 0.000 1.085 121 F CA -0.836 57.101 58.000 -0.105 0.000 0.945 121 F CB 1.830 40.796 39.000 -0.058 0.000 1.298 121 F HN 0.314 nan 8.300 nan 0.000 0.455 122 V N 1.247 121.236 119.914 0.125 0.000 2.398 122 V HA 0.408 4.529 4.120 0.001 0.000 0.286 122 V C -0.223 175.952 176.094 0.135 0.000 1.026 122 V CA -0.746 61.611 62.300 0.095 0.000 0.868 122 V CB 1.660 33.545 31.823 0.103 0.000 0.982 122 V HN 0.797 nan 8.190 nan 0.000 0.443 123 T N 4.585 119.200 114.554 0.102 0.000 2.814 123 T HA 0.304 4.654 4.350 0.001 0.000 0.297 123 T C 0.093 174.845 174.700 0.086 0.000 0.956 123 T CA -0.160 61.987 62.100 0.079 0.000 1.123 123 T CB 1.011 69.906 68.868 0.046 0.000 0.902 123 T HN 0.395 nan 8.240 nan 0.000 0.528 124 V N 5.648 125.617 119.914 0.093 0.000 2.508 124 V HA 0.214 4.334 4.120 0.001 0.000 0.281 124 V C 1.387 177.498 176.094 0.029 0.000 1.041 124 V CA -0.170 62.178 62.300 0.080 0.000 1.016 124 V CB 0.937 32.824 31.823 0.107 0.000 0.984 124 V HN 0.794 nan 8.190 nan 0.000 0.478 125 R N 2.656 123.164 120.500 0.012 0.000 2.307 125 R HA 0.404 4.744 4.340 0.001 0.000 0.200 125 R C 0.682 176.970 176.300 -0.021 0.000 0.893 125 R CA 0.740 56.840 56.100 -0.000 0.000 1.042 125 R CB 1.339 31.645 30.300 0.009 0.000 1.059 125 R HN 0.914 nan 8.270 nan 0.000 0.530 126 G N -0.447 108.325 108.800 -0.045 0.000 2.336 126 G HA2 0.004 3.965 3.960 0.001 0.000 0.286 126 G HA3 0.004 3.965 3.960 0.001 0.000 0.286 126 G C -1.118 173.721 174.900 -0.103 0.000 1.269 126 G CA -0.042 45.019 45.100 -0.064 0.000 0.873 126 G HN -0.011 nan 8.290 nan 0.000 0.494 127 S N -0.646 115.002 115.700 -0.087 0.000 2.740 127 S HA 0.442 4.912 4.470 0.001 0.000 0.244 127 S C 0.104 174.679 174.600 -0.043 0.000 1.101 127 S CA 0.151 58.294 58.200 -0.095 0.000 1.123 127 S CB 0.444 63.566 63.200 -0.131 0.000 1.012 127 S HN 0.739 nan 8.310 nan 0.000 0.491 128 T N 2.898 117.438 114.554 -0.023 0.000 2.888 128 T HA 0.120 4.470 4.350 0.001 0.000 0.301 128 T C 0.056 174.766 174.700 0.017 0.000 1.001 128 T CA 0.248 62.347 62.100 -0.002 0.000 1.147 128 T CB 0.591 69.463 68.868 0.006 0.000 0.931 128 T HN 0.595 nan 8.240 nan 0.000 0.541 129 E N 1.710 121.925 120.200 0.026 0.000 2.290 129 E HA 0.443 4.793 4.350 0.001 0.000 0.277 129 E C -0.039 176.597 176.600 0.061 0.000 1.035 129 E CA -0.730 55.702 56.400 0.054 0.000 0.873 129 E CB 0.540 30.270 29.700 0.049 0.000 1.029 129 E HN 0.733 nan 8.360 nan 0.000 0.419 130 A N 3.324 126.198 122.820 0.089 0.000 2.304 130 A HA 0.627 4.948 4.320 0.001 0.000 0.271 130 A C -0.102 177.529 177.584 0.079 0.000 1.091 130 A CA 0.042 52.129 52.037 0.083 0.000 0.812 130 A CB 0.972 20.035 19.000 0.105 0.000 1.056 130 A HN 0.757 nan 8.150 nan 0.000 0.489 131 A N 0.276 123.132 122.820 0.061 0.000 2.242 131 A HA 0.602 4.923 4.320 0.001 0.000 0.304 131 A C 0.166 177.780 177.584 0.050 0.000 1.100 131 A CA -0.469 51.596 52.037 0.046 0.000 0.860 131 A CB 0.006 19.026 19.000 0.034 0.000 1.168 131 A HN 1.078 nan 8.150 nan 0.000 0.503 132 V N 0.359 120.292 119.914 0.032 0.000 2.763 132 V HA 0.409 4.529 4.120 0.001 0.000 0.306 132 V C 1.608 177.727 176.094 0.040 0.000 1.059 132 V CA 1.823 64.143 62.300 0.032 0.000 1.138 132 V CB 0.236 32.067 31.823 0.013 0.000 0.940 132 V HN 1.945 nan 8.190 nan 0.000 0.489 133 G N 3.194 112.024 108.800 0.051 0.000 2.241 133 G HA2 -0.127 3.833 3.960 0.001 0.000 0.244 133 G HA3 -0.127 3.833 3.960 0.001 0.000 0.244 133 G C 0.476 175.414 174.900 0.062 0.000 0.998 133 G CA 0.210 45.341 45.100 0.051 0.000 0.621 133 G HN 1.524 nan 8.290 nan 0.000 0.519 134 A N 0.485 123.350 122.820 0.074 0.000 2.425 134 A HA 0.799 5.120 4.320 0.001 0.000 0.242 134 A C 0.960 178.600 177.584 0.095 0.000 1.077 134 A CA 1.125 53.210 52.037 0.080 0.000 0.781 134 A CB 0.416 19.468 19.000 0.088 0.000 1.020 134 A HN 2.104 nan 8.150 nan 0.000 0.494 135 A N 0.600 123.469 122.820 0.082 0.000 2.340 135 A HA 0.596 4.916 4.320 0.001 0.000 0.268 135 A C -0.054 177.588 177.584 0.097 0.000 1.100 135 A CA -0.108 51.978 52.037 0.081 0.000 0.803 135 A CB 0.575 19.611 19.000 0.059 0.000 1.043 135 A HN 2.042 nan 8.150 nan 0.000 0.488 136 V N 1.181 121.154 119.914 0.098 0.000 3.178 136 V HA 0.578 4.698 4.120 0.001 0.000 0.302 136 V C -0.919 175.148 176.094 -0.045 0.000 1.262 136 V CA -0.508 61.849 62.300 0.095 0.000 1.030 136 V CB 1.877 33.845 31.823 0.241 0.000 1.074 136 V HN 1.230 nan 8.190 nan 0.000 0.438 137 c N 3.694 122.186 118.600 -0.180 0.000 2.848 137 c HA 0.966 5.537 4.570 0.001 0.000 0.317 137 c C -0.369 173.291 174.090 -0.716 0.000 1.260 137 c CA -0.873 55.133 56.329 -0.539 0.000 1.656 137 c CB 1.864 43.852 42.510 -0.870 0.000 2.174 137 c HN 1.094 nan 8.230 nan 0.000 0.479 138 R N 0.279 120.182 120.500 -0.995 0.000 2.771 138 R HA 0.850 5.190 4.340 0.001 0.000 0.274 138 R C -1.143 174.768 176.300 -0.649 0.000 0.987 138 R CA -0.245 55.240 56.100 -1.025 0.000 0.908 138 R CB 1.616 30.797 30.300 -1.865 0.000 1.213 138 R HN 0.624 nan 8.270 nan 0.000 0.468 139 S N 0.121 115.601 115.700 -0.368 0.000 2.538 139 S HA 0.880 5.350 4.470 0.001 0.000 0.288 139 S C -0.969 173.554 174.600 -0.129 0.000 1.108 139 S CA -0.131 57.988 58.200 -0.135 0.000 0.971 139 S CB 1.732 64.952 63.200 0.034 0.000 1.041 139 S HN 1.021 nan 8.310 nan 0.000 0.483 140 G N 2.355 111.104 108.800 -0.085 0.000 2.623 140 G HA2 0.429 4.389 3.960 0.001 0.000 0.290 140 G HA3 0.429 4.389 3.960 0.001 0.000 0.290 140 G C -0.153 174.719 174.900 -0.046 0.000 1.437 140 G CA -0.736 44.326 45.100 -0.063 0.000 0.798 140 G HN 0.731 nan 8.290 nan 0.000 0.488 141 R N -1.009 119.467 120.500 -0.040 0.000 2.285 141 R HA 0.131 4.472 4.340 0.001 0.000 0.213 141 R C 1.448 177.728 176.300 -0.035 0.000 1.068 141 R CA 2.176 58.254 56.100 -0.038 0.000 1.004 141 R CB -0.638 29.637 30.300 -0.041 0.000 0.873 141 R HN 0.351 nan 8.270 nan 0.000 0.467 142 T N -0.499 114.036 114.554 -0.032 0.000 3.044 142 T HA 0.063 4.413 4.350 0.001 0.000 0.237 142 T C 0.790 175.474 174.700 -0.027 0.000 1.001 142 T CA 1.026 63.109 62.100 -0.027 0.000 1.160 142 T CB 0.045 68.900 68.868 -0.021 0.000 0.889 142 T HN 0.570 nan 8.240 nan 0.000 0.442 157 Y N 2.455 122.682 120.300 -0.122 0.000 2.353 157 Y HA 0.679 5.230 4.550 0.000 0.000 0.340 157 Y C -0.299 175.516 175.900 -0.141 0.000 0.972 157 Y CA -0.501 57.512 58.100 -0.146 0.000 1.157 157 Y CB 1.125 39.509 38.460 -0.126 0.000 1.157 157 Y HN 0.283 nan 8.280 nan 0.000 0.495 158 Q N 5.179 124.715 119.800 -0.440 0.000 2.377 158 Q HA 0.533 4.873 4.340 0.001 0.000 0.271 158 Q C -1.082 174.644 176.000 -0.456 0.000 1.077 158 Q CA -0.584 55.022 55.803 -0.329 0.000 0.820 158 Q CB 2.339 30.931 28.738 -0.243 0.000 1.347 158 Q HN 0.730 nan 8.270 nan 0.000 0.444 159 c N -0.015 118.424 118.600 -0.268 0.000 2.719 159 c HA 1.031 5.602 4.570 0.001 0.000 0.327 159 c C 0.765 174.798 174.090 -0.094 0.000 1.238 159 c CA -0.219 55.979 56.329 -0.219 0.000 1.727 159 c CB 1.755 44.188 42.510 -0.129 0.000 2.256 159 c HN 1.041 nan 8.230 nan 0.000 0.489 160 G N 0.429 109.213 108.800 -0.027 0.000 2.450 160 G HA2 0.705 4.666 3.960 0.001 0.000 0.273 160 G HA3 0.705 4.666 3.960 0.001 0.000 0.273 160 G C -0.953 174.005 174.900 0.096 0.000 1.221 160 G CA 0.437 45.565 45.100 0.047 0.000 0.900 160 G HN 1.015 nan 8.290 nan 0.000 0.483 161 T N -1.910 112.723 114.554 0.132 0.000 2.901 161 T HA 0.721 5.072 4.350 0.001 0.000 0.293 161 T C -0.452 174.359 174.700 0.185 0.000 1.084 161 T CA -0.657 61.527 62.100 0.140 0.000 1.008 161 T CB 1.683 70.606 68.868 0.091 0.000 1.170 161 T HN 0.570 nan 8.240 nan 0.000 0.509 162 I N 2.576 123.253 120.570 0.179 0.000 2.441 162 I HA 0.226 4.396 4.170 0.001 0.000 0.287 162 I C 1.606 177.774 176.117 0.084 0.000 1.049 162 I CA -0.328 61.069 61.300 0.160 0.000 1.381 162 I CB 1.601 39.700 38.000 0.164 0.000 1.409 162 I HN 1.046 nan 8.210 nan 0.000 0.523 163 T N 1.790 116.376 114.554 0.054 0.000 2.990 163 T HA 0.569 4.919 4.350 0.001 0.000 0.250 163 T C 0.318 175.015 174.700 -0.005 0.000 1.041 163 T CA -0.009 62.108 62.100 0.028 0.000 1.010 163 T CB 0.566 69.456 68.868 0.036 0.000 1.003 163 T HN 0.673 nan 8.240 nan 0.000 0.499 164 A N 0.258 123.055 122.820 -0.037 0.000 2.597 164 A HA 0.692 5.012 4.320 0.001 0.000 0.292 164 A C -1.642 175.872 177.584 -0.117 0.000 1.057 164 A CA -1.062 50.938 52.037 -0.062 0.000 0.674 164 A CB 1.295 20.261 19.000 -0.057 0.000 1.278 164 A HN 0.151 nan 8.150 nan 0.000 0.416 165 K N 0.409 120.743 120.400 -0.111 0.000 2.400 165 K HA 0.530 4.850 4.320 0.001 0.000 0.246 165 K C -0.040 176.485 176.600 -0.125 0.000 0.995 165 K CA -0.841 55.358 56.287 -0.146 0.000 0.840 165 K CB 1.737 34.176 32.500 -0.101 0.000 1.293 165 K HN 0.906 nan 8.250 nan 0.000 0.445 166 N N 0.611 119.227 118.700 -0.139 0.000 2.740 166 N HA -0.170 4.570 4.740 0.001 0.000 0.248 166 N C -1.049 174.397 175.510 -0.107 0.000 1.062 166 N CA -0.146 52.839 53.050 -0.109 0.000 0.704 166 N CB -0.445 37.995 38.487 -0.079 0.000 0.968 166 N HN 0.146 nan 8.380 nan 0.000 0.547 167 V N 0.963 120.799 119.914 -0.131 0.000 2.686 167 V HA 0.266 4.386 4.120 0.001 0.000 0.295 167 V C 0.902 176.921 176.094 -0.125 0.000 1.057 167 V CA -0.014 62.215 62.300 -0.118 0.000 1.012 167 V CB 1.759 33.506 31.823 -0.127 0.000 1.006 167 V HN 0.123 nan 8.190 nan 0.000 0.477 168 T N 3.989 118.472 114.554 -0.119 0.000 2.767 168 T HA 0.627 4.977 4.350 0.001 0.000 0.288 168 T C 0.035 174.624 174.700 -0.186 0.000 0.963 168 T CA -0.178 61.837 62.100 -0.143 0.000 1.019 168 T CB 1.265 70.062 68.868 -0.118 0.000 0.923 168 T HN 0.931 nan 8.240 nan 0.000 0.468 169 A N 3.737 126.377 122.820 -0.300 0.000 2.304 169 A HA 0.589 4.909 4.320 0.001 0.000 0.323 169 A C 0.152 177.443 177.584 -0.489 0.000 1.195 169 A CA -0.871 50.895 52.037 -0.451 0.000 0.826 169 A CB 0.463 18.954 19.000 -0.849 0.000 1.184 169 A HN 0.725 nan 8.150 nan 0.000 0.496 170 N N 2.322 120.844 118.700 -0.297 0.000 2.918 170 N HA 0.238 4.978 4.740 0.001 0.000 0.247 170 N C -1.262 174.215 175.510 -0.055 0.000 1.117 170 N CA 0.202 53.152 53.050 -0.166 0.000 1.005 170 N CB 0.205 38.647 38.487 -0.075 0.000 1.297 170 N HN 0.547 nan 8.380 nan 0.000 0.513 171 Y N 0.708 121.007 120.300 -0.001 0.000 2.300 171 Y HA 0.336 4.887 4.550 0.001 0.000 0.328 171 Y C 1.355 177.262 175.900 0.011 0.000 1.270 171 Y CA -1.384 56.731 58.100 0.024 0.000 1.352 171 Y CB 0.172 38.684 38.460 0.087 0.000 1.286 171 Y HN 0.333 nan 8.280 nan 0.000 0.536 175 G N 0.518 109.296 108.800 -0.038 0.000 2.353 175 G HA2 0.473 4.433 3.960 0.001 0.000 0.308 175 G HA3 0.473 4.433 3.960 0.001 0.000 0.308 175 G C -1.098 173.730 174.900 -0.121 0.000 1.418 175 G CA -0.455 44.590 45.100 -0.091 0.000 0.966 175 G HN 0.474 nan 8.290 nan 0.000 0.638 176 A N -0.863 121.878 122.820 -0.131 0.000 2.425 176 A HA 0.654 4.975 4.320 0.001 0.000 0.242 176 A C 0.252 177.720 177.584 -0.193 0.000 1.077 176 A CA 0.092 52.026 52.037 -0.171 0.000 0.781 176 A CB 0.779 19.703 19.000 -0.127 0.000 1.020 176 A HN 1.748 nan 8.150 nan 0.000 0.494 177 V N 3.771 123.544 119.914 -0.236 0.000 2.443 177 V HA 0.404 4.525 4.120 0.001 0.000 0.293 177 V C 0.208 176.214 176.094 -0.147 0.000 1.021 177 V CA -0.541 61.666 62.300 -0.156 0.000 0.848 177 V CB 1.235 33.021 31.823 -0.062 0.000 0.998 177 V HN 0.998 nan 8.190 nan 0.000 0.424 178 R N 2.382 122.828 120.500 -0.090 0.000 2.782 178 R HA 0.661 5.001 4.340 0.001 0.000 0.258 178 R C 1.059 177.318 176.300 -0.070 0.000 1.055 178 R CA -0.169 55.880 56.100 -0.086 0.000 1.065 178 R CB 1.503 31.762 30.300 -0.068 0.000 1.172 178 R HN 1.018 nan 8.270 nan 0.000 0.510 179 G N 0.876 109.627 108.800 -0.081 0.000 2.179 179 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 179 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 179 G C 0.043 174.871 174.900 -0.119 0.000 1.010 179 G CA 0.098 45.147 45.100 -0.084 0.000 0.736 179 G HN 0.312 nan 8.290 nan 0.000 0.513 180 L N 0.298 121.434 121.223 -0.145 0.000 2.439 180 L HA 0.512 4.852 4.340 0.001 0.000 0.261 180 L C 0.900 177.556 176.870 -0.356 0.000 1.153 180 L CA -0.330 54.376 54.840 -0.224 0.000 0.808 180 L CB 0.970 42.927 42.059 -0.170 0.000 1.126 180 L HN 0.117 nan 8.230 nan 0.000 0.460 181 T N 1.321 115.477 114.554 -0.663 0.000 2.867 181 T HA 0.258 4.609 4.350 0.001 0.000 0.282 181 T C -0.421 173.806 174.700 -0.789 0.000 1.000 181 T CA -0.460 61.145 62.100 -0.825 0.000 1.042 181 T CB 1.540 69.651 68.868 -1.262 0.000 0.973 181 T HN 0.494 nan 8.240 nan 0.000 0.465 182 Q N 1.486 121.034 119.800 -0.420 0.000 2.293 182 Q HA 0.634 4.974 4.340 0.001 0.000 0.261 182 Q C -0.434 175.520 176.000 -0.077 0.000 0.960 182 Q CA -0.724 54.948 55.803 -0.219 0.000 0.882 182 Q CB 1.140 29.812 28.738 -0.110 0.000 1.275 182 Q HN 0.868 nan 8.270 nan 0.000 0.445 183 G N 2.394 111.231 108.800 0.061 0.000 2.714 183 G HA2 0.493 4.453 3.960 0.001 0.000 0.292 183 G HA3 0.493 4.453 3.960 0.001 0.000 0.292 183 G C -1.159 173.919 174.900 0.295 0.000 1.308 183 G CA -0.779 44.495 45.100 0.290 0.000 0.964 183 G HN 0.805 nan 8.290 nan 0.000 0.484 191 c N 0.404 118.996 118.600 -0.013 0.000 2.411 191 c HA 0.818 5.389 4.570 0.001 0.000 0.358 191 c C 0.641 174.724 174.090 -0.012 0.000 1.349 191 c CA -0.924 55.415 56.329 0.017 0.000 2.326 191 c CB -0.005 42.510 42.510 0.008 0.000 2.166 191 c HN 0.887 nan 8.230 nan 0.000 0.609 192 R N 0.875 121.382 120.500 0.011 0.000 2.351 192 R HA 0.440 4.781 4.340 0.001 0.000 0.318 192 R C 1.219 177.517 176.300 -0.004 0.000 1.055 192 R CA 1.119 57.221 56.100 0.003 0.000 0.968 192 R CB 0.255 30.549 30.300 -0.009 0.000 0.974 192 R HN 1.338 nan 8.270 nan 0.000 0.439 193 G N 2.623 111.423 108.800 0.000 0.000 2.253 193 G HA2 -0.202 3.759 3.960 0.001 0.000 0.209 193 G HA3 -0.202 3.759 3.960 0.001 0.000 0.209 193 G C 0.476 175.367 174.900 -0.014 0.000 0.997 193 G CA -0.171 44.915 45.100 -0.023 0.000 0.640 193 G HN 0.576 nan 8.290 nan 0.000 0.496 194 D N 1.302 121.712 120.400 0.016 0.000 2.347 194 D HA 0.193 4.833 4.640 0.001 0.000 0.213 194 D C 1.413 177.759 176.300 0.076 0.000 0.985 194 D CA 0.757 54.773 54.000 0.027 0.000 0.879 194 D CB 0.081 40.899 40.800 0.030 0.000 0.919 194 D HN 0.376 nan 8.370 nan 0.000 0.526 195 S N -0.678 115.082 115.700 0.099 0.000 2.558 195 S HA 0.310 4.781 4.470 0.001 0.000 0.288 195 S C 1.587 176.250 174.600 0.104 0.000 1.318 195 S CA 0.652 58.941 58.200 0.148 0.000 1.056 195 S CB 1.037 64.329 63.200 0.154 0.000 0.853 195 S HN 0.444 nan 8.310 nan 0.000 0.505 196 G N 1.994 110.887 108.800 0.155 0.000 2.225 196 G HA2 -0.202 3.758 3.960 0.001 0.000 0.254 196 G HA3 -0.202 3.758 3.960 0.001 0.000 0.254 196 G C 0.457 175.446 174.900 0.149 0.000 0.988 196 G CA -0.016 45.192 45.100 0.180 0.000 0.625 196 G HN 1.133 nan 8.290 nan 0.000 0.527 197 G N 0.203 109.068 108.800 0.109 0.000 2.634 197 G HA2 0.529 4.490 3.960 0.001 0.000 0.255 197 G HA3 0.529 4.490 3.960 0.001 0.000 0.255 197 G C 0.506 175.395 174.900 -0.018 0.000 1.205 197 G CA 0.739 45.837 45.100 -0.004 0.000 0.884 197 G HN 1.093 nan 8.290 nan 0.000 0.549 198 S N -0.837 114.726 115.700 -0.228 0.000 2.564 198 S HA 0.247 4.717 4.470 0.001 0.000 0.278 198 S C -1.189 173.376 174.600 -0.058 0.000 1.333 198 S CA -0.012 58.001 58.200 -0.313 0.000 1.048 198 S CB 0.773 63.628 63.200 -0.575 0.000 0.900 198 S HN 0.467 nan 8.310 nan 0.000 0.505 199 W N 2.077 123.345 121.300 -0.053 0.000 2.471 199 W HA 0.745 5.405 4.660 0.001 0.000 0.318 199 W C -0.276 176.230 176.519 -0.022 0.000 1.034 199 W CA -0.497 56.720 57.345 -0.213 0.000 1.224 199 W CB 0.948 29.990 29.460 -0.697 0.000 1.335 199 W HN 0.550 nan 8.180 nan 0.000 0.452 200 I N 2.643 123.302 120.570 0.149 0.000 2.913 200 I HA 0.475 4.646 4.170 0.001 0.000 0.302 200 I C 0.127 176.308 176.117 0.106 0.000 1.246 200 I CA -0.618 60.785 61.300 0.172 0.000 1.010 200 I CB 1.979 40.139 38.000 0.267 0.000 1.259 200 I HN 0.356 nan 8.210 nan 0.000 0.434 201 T N 1.177 115.793 114.554 0.103 0.000 2.874 201 T HA 0.226 4.576 4.350 0.001 0.000 0.281 201 T C 1.181 175.944 174.700 0.105 0.000 0.994 201 T CA 0.061 62.215 62.100 0.090 0.000 1.015 201 T CB 1.415 70.330 68.868 0.077 0.000 1.028 201 T HN 0.716 nan 8.240 nan 0.000 0.523 202 S N 0.506 116.266 115.700 0.099 0.000 2.447 202 S HA 0.146 4.616 4.470 0.001 0.000 0.233 202 S C 1.228 175.877 174.600 0.082 0.000 1.006 202 S CA 0.058 58.322 58.200 0.108 0.000 0.957 202 S CB -0.841 62.414 63.200 0.092 0.000 0.773 202 S HN 1.132 nan 8.310 nan 0.000 0.507 208 Q N 1.360 121.182 119.800 0.037 0.000 2.349 208 Q HA 0.622 4.963 4.340 0.001 0.000 0.254 208 Q C 0.313 176.309 176.000 -0.007 0.000 0.980 208 Q CA -0.242 55.562 55.803 0.001 0.000 0.924 208 Q CB 1.611 30.357 28.738 0.015 0.000 1.209 208 Q HN 0.414 nan 8.270 nan 0.000 0.445 209 A N 3.257 126.005 122.820 -0.119 0.000 2.492 209 A HA 0.107 4.428 4.320 0.001 0.000 0.254 209 A C 0.796 178.304 177.584 -0.127 0.000 1.091 209 A CA -0.023 51.861 52.037 -0.255 0.000 0.768 209 A CB 0.362 18.824 19.000 -0.897 0.000 1.028 209 A HN 0.586 nan 8.150 nan 0.000 0.498 210 Q N 1.485 121.292 119.800 0.012 0.000 2.390 210 Q HA 0.310 4.650 4.340 0.001 0.000 0.216 210 Q C 0.941 177.009 176.000 0.114 0.000 0.916 210 Q CA 1.214 57.041 55.803 0.040 0.000 0.911 210 Q CB 0.656 29.335 28.738 -0.098 0.000 1.035 210 Q HN 1.164 nan 8.270 nan 0.000 0.541 211 G N -0.086 108.807 108.800 0.154 0.000 2.333 211 G HA2 0.348 4.308 3.960 0.001 0.000 0.288 211 G HA3 0.348 4.308 3.960 0.001 0.000 0.288 211 G C -1.642 173.493 174.900 0.393 0.000 1.286 211 G CA -0.225 45.067 45.100 0.321 0.000 0.865 211 G HN 0.170 nan 8.290 nan 0.000 0.506 212 V N -2.701 117.443 119.914 0.383 0.000 2.680 212 V HA 0.842 4.963 4.120 0.001 0.000 0.309 212 V C 0.342 176.671 176.094 0.392 0.000 1.052 212 V CA -0.924 61.603 62.300 0.380 0.000 0.908 212 V CB 1.631 33.647 31.823 0.321 0.000 1.001 212 V HN 1.248 nan 8.190 nan 0.000 0.431 213 M N 3.715 123.609 119.600 0.489 0.000 2.284 213 M HA 0.234 4.715 4.480 0.001 0.000 0.351 213 M C 0.980 177.514 176.300 0.391 0.000 1.443 213 M CA 1.337 56.959 55.300 0.537 0.000 1.031 213 M CB 0.832 33.728 32.600 0.494 0.000 1.893 213 M HN 1.081 nan 8.290 nan 0.000 0.456 214 S N 2.590 118.520 115.700 0.383 0.000 2.877 214 S HA 0.698 5.169 4.470 0.001 0.000 0.230 214 S C 0.394 175.194 174.600 0.334 0.000 0.999 214 S CA 0.319 58.764 58.200 0.408 0.000 0.866 214 S CB 0.082 63.527 63.200 0.409 0.000 0.819 214 S HN 0.958 nan 8.310 nan 0.000 0.607 215 G N -1.611 107.382 108.800 0.321 0.000 2.554 215 G HA2 0.543 4.503 3.960 0.001 0.000 0.306 215 G HA3 0.543 4.503 3.960 0.001 0.000 0.306 215 G C -0.000 175.044 174.900 0.241 0.000 1.320 215 G CA 0.157 45.391 45.100 0.224 0.000 0.800 215 G HN 0.947 nan 8.290 nan 0.000 0.481 216 G N -1.411 107.506 108.800 0.195 0.000 3.858 216 G HA2 0.420 4.380 3.960 0.001 0.000 0.114 216 G HA3 0.420 4.380 3.960 0.001 0.000 0.114 216 G C 1.407 176.381 174.900 0.123 0.000 1.120 216 G CA 1.071 46.269 45.100 0.164 0.000 1.226 216 G HN 1.814 nan 8.290 nan 0.000 0.471 217 G N 1.191 109.994 108.800 0.005 0.000 2.615 217 G HA2 0.252 4.212 3.960 0.001 0.000 0.213 217 G HA3 0.252 4.212 3.960 0.001 0.000 0.213 217 G C 0.527 175.433 174.900 0.009 0.000 1.135 217 G CA 1.593 46.695 45.100 0.004 0.000 0.772 217 G HN 1.033 nan 8.290 nan 0.000 0.542 218 N N -1.913 116.795 118.700 0.013 0.000 3.204 218 N HA 0.337 5.078 4.740 0.001 0.000 0.285 218 N C -0.230 175.296 175.510 0.026 0.000 1.536 218 N CA -0.685 52.377 53.050 0.020 0.000 0.832 218 N CB 0.434 38.927 38.487 0.011 0.000 1.645 218 N HN -0.078 nan 8.380 nan 0.000 0.586 219 N N -1.670 117.050 118.700 0.034 0.000 2.235 219 N HA 0.159 4.899 4.740 0.001 0.000 0.231 219 N C -1.037 174.491 175.510 0.030 0.000 1.177 219 N CA -0.450 52.623 53.050 0.038 0.000 0.874 219 N CB -0.473 38.047 38.487 0.055 0.000 1.097 219 N HN 0.489 nan 8.380 nan 0.000 0.518 220 c N 1.074 119.685 118.600 0.019 0.000 2.573 220 c HA 0.655 5.226 4.570 0.001 0.000 0.369 220 c C 1.489 175.585 174.090 0.011 0.000 1.205 220 c CA -0.134 56.201 56.329 0.010 0.000 1.535 220 c CB -1.408 41.102 42.510 0.000 0.000 2.159 220 c HN 0.651 nan 8.230 nan 0.000 0.558 221 A N 2.487 125.324 122.820 0.029 0.000 1.977 221 A HA 0.094 4.414 4.320 0.001 0.000 0.197 221 A C 2.074 179.684 177.584 0.042 0.000 1.554 221 A CA 0.672 52.732 52.037 0.039 0.000 1.037 221 A CB -0.720 18.301 19.000 0.036 0.000 1.083 221 A HN 0.754 nan 8.150 nan 0.000 0.471 222 S N 0.271 115.992 115.700 0.034 0.000 2.419 222 S HA -0.233 4.238 4.470 0.001 0.000 0.235 222 S C 1.470 176.089 174.600 0.031 0.000 1.019 222 S CA 1.736 59.955 58.200 0.031 0.000 0.982 222 S CB -0.382 62.832 63.200 0.024 0.000 0.789 222 S HN 0.612 nan 8.310 nan 0.000 0.490 223 Q N 0.113 119.933 119.800 0.032 0.000 2.247 223 Q HA 0.292 4.632 4.340 0.001 0.000 0.204 223 Q C -0.040 175.984 176.000 0.041 0.000 0.872 223 Q CA -0.230 55.592 55.803 0.032 0.000 0.951 223 Q CB 0.507 29.261 28.738 0.027 0.000 1.099 223 Q HN 0.487 nan 8.270 nan 0.000 0.501 224 R N 0.323 120.854 120.500 0.051 0.000 2.410 224 R HA 0.380 4.720 4.340 0.001 0.000 0.288 224 R C -0.421 175.926 176.300 0.078 0.000 1.051 224 R CA -0.114 56.027 56.100 0.068 0.000 1.021 224 R CB 1.483 31.832 30.300 0.082 0.000 1.032 224 R HN -0.143 nan 8.270 nan 0.000 0.481 225 S N 1.106 116.858 115.700 0.086 0.000 2.733 225 S HA 0.315 4.786 4.470 0.001 0.000 0.307 225 S C -1.149 173.529 174.600 0.131 0.000 1.127 225 S CA -0.555 57.696 58.200 0.086 0.000 1.097 225 S CB 0.873 64.108 63.200 0.059 0.000 1.003 225 S HN 0.513 nan 8.310 nan 0.000 0.477 226 S N 5.337 121.145 115.700 0.181 0.000 2.530 226 S HA 0.581 5.051 4.470 0.001 0.000 0.322 226 S C -0.712 174.002 174.600 0.190 0.000 1.085 226 S CA -0.634 57.738 58.200 0.287 0.000 1.096 226 S CB 0.704 64.188 63.200 0.473 0.000 0.988 226 S HN 0.708 nan 8.310 nan 0.000 0.466 227 L N 4.214 125.523 121.223 0.143 0.000 2.334 227 L HA 0.749 5.090 4.340 0.001 0.000 0.276 227 L C -0.681 176.200 176.870 0.020 0.000 1.014 227 L CA -0.987 53.837 54.840 -0.028 0.000 0.815 227 L CB 0.973 43.043 42.059 0.018 0.000 1.268 227 L HN 0.663 nan 8.230 nan 0.000 0.428 228 F N -0.702 119.041 119.950 -0.345 0.000 2.563 228 F HA 0.712 5.240 4.527 0.001 0.000 0.316 228 F C -0.300 175.411 175.800 -0.147 0.000 1.076 228 F CA -1.257 56.532 58.000 -0.352 0.000 0.921 228 F CB 1.338 39.759 39.000 -0.965 0.000 1.209 228 F HN 0.390 nan 8.300 nan 0.000 0.462 229 E N 2.445 122.781 120.200 0.226 0.000 2.259 229 E HA 0.299 4.649 4.350 0.001 0.000 0.281 229 E C -0.526 176.234 176.600 0.266 0.000 1.027 229 E CA -0.350 56.157 56.400 0.179 0.000 0.838 229 E CB 0.709 30.548 29.700 0.231 0.000 1.066 229 E HN 0.662 nan 8.360 nan 0.000 0.401 230 R N 3.502 124.099 120.500 0.163 0.000 2.585 230 R HA -0.018 4.322 4.340 0.001 0.000 0.275 230 R C 0.902 177.314 176.300 0.186 0.000 1.018 230 R CA -0.224 55.995 56.100 0.198 0.000 1.072 230 R CB 0.320 30.668 30.300 0.080 0.000 0.953 230 R HN 0.623 nan 8.270 nan 0.000 0.419 231 L N 3.512 124.841 121.223 0.177 0.000 2.131 231 L HA -0.132 4.209 4.340 0.001 0.000 0.206 231 L C 1.875 178.783 176.870 0.063 0.000 1.087 231 L CA 1.690 56.605 54.840 0.125 0.000 0.767 231 L CB -0.364 41.724 42.059 0.048 0.000 0.917 231 L HN 0.622 nan 8.230 nan 0.000 0.441 232 Q N 0.315 120.138 119.800 0.037 0.000 2.047 232 Q HA -0.213 4.127 4.340 0.001 0.000 0.211 232 Q C -0.481 175.518 176.000 -0.002 0.000 1.005 232 Q CA 2.813 58.620 55.803 0.007 0.000 0.866 232 Q CB -1.485 27.254 28.738 0.001 0.000 0.938 232 Q HN 0.470 nan 8.270 nan 0.000 0.414 233 P HA -0.142 nan 4.420 nan 0.000 0.220 233 P C 0.590 177.862 177.300 -0.047 0.000 1.148 233 P CA 1.202 64.287 63.100 -0.025 0.000 0.803 233 P CB -0.192 31.499 31.700 -0.015 0.000 0.782 234 I N 1.246 121.822 120.570 0.011 0.000 3.535 234 I HA -0.117 4.053 4.170 0.001 0.000 0.307 234 I C 1.889 178.012 176.117 0.009 0.000 1.200 234 I CA 0.555 61.881 61.300 0.043 0.000 1.193 234 I CB -1.264 36.853 38.000 0.196 0.000 1.003 234 I HN 0.011 nan 8.210 nan 0.000 0.505 235 S N 0.658 116.314 115.700 -0.074 0.000 2.763 235 S HA -0.492 3.979 4.470 0.001 0.000 0.352 235 S C 1.830 176.354 174.600 -0.127 0.000 1.440 235 S CA 2.407 60.558 58.200 -0.082 0.000 1.096 235 S CB -0.870 62.292 63.200 -0.063 0.000 0.986 235 S HN 0.761 nan 8.310 nan 0.000 0.464 236 Q N 0.023 119.696 119.800 -0.211 0.000 2.096 236 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 236 Q C 1.177 176.942 176.000 -0.392 0.000 0.982 236 Q CA 1.868 57.453 55.803 -0.363 0.000 0.850 236 Q CB -0.141 28.250 28.738 -0.579 0.000 0.901 236 Q HN 0.882 nan 8.270 nan 0.000 0.422 237 Y N -1.109 119.159 120.300 -0.053 0.000 2.485 237 Y HA 0.358 4.909 4.550 0.002 0.000 0.260 237 Y C 1.036 176.810 175.900 -0.209 0.000 1.173 237 Y CA 0.025 58.051 58.100 -0.125 0.000 1.252 237 Y CB 0.728 39.035 38.460 -0.255 0.000 1.123 237 Y HN 0.230 nan 8.280 nan 0.000 0.524 238 G N 1.197 109.962 108.800 -0.058 0.000 2.246 238 G HA2 -0.277 3.684 3.960 0.001 0.000 0.273 238 G HA3 -0.277 3.684 3.960 0.001 0.000 0.273 238 G C -0.231 174.580 174.900 -0.148 0.000 1.055 238 G CA 0.085 45.135 45.100 -0.084 0.000 0.851 238 G HN 0.301 nan 8.290 nan 0.000 0.500 239 L N -0.111 121.011 121.223 -0.169 0.000 2.344 239 L HA 0.712 5.052 4.340 0.001 0.000 0.272 239 L C 0.524 177.321 176.870 -0.122 0.000 1.035 239 L CA -0.806 53.908 54.840 -0.210 0.000 0.807 239 L CB 1.952 43.865 42.059 -0.243 0.000 1.237 239 L HN 0.145 nan 8.230 nan 0.000 0.442 240 S N 1.761 117.396 115.700 -0.108 0.000 2.482 240 S HA 0.491 4.961 4.470 0.001 0.000 0.303 240 S C -0.601 173.969 174.600 -0.051 0.000 1.091 240 S CA -0.560 57.599 58.200 -0.069 0.000 1.057 240 S CB 1.869 65.036 63.200 -0.056 0.000 1.031 240 S HN 0.310 nan 8.310 nan 0.000 0.485 241 L N 3.698 124.893 121.223 -0.046 0.000 2.426 241 L HA 0.350 4.691 4.340 0.001 0.000 0.271 241 L C -0.523 176.341 176.870 -0.011 0.000 1.169 241 L CA 0.174 54.995 54.840 -0.031 0.000 0.836 241 L CB 0.631 42.641 42.059 -0.082 0.000 1.112 241 L HN 0.447 nan 8.230 nan 0.000 0.465 242 V N 4.335 124.262 119.914 0.022 0.000 2.488 242 V HA 0.410 4.531 4.120 0.001 0.000 0.277 242 V C 0.521 176.626 176.094 0.018 0.000 1.046 242 V CA 0.040 62.352 62.300 0.021 0.000 0.986 242 V CB 0.753 32.602 31.823 0.042 0.000 0.989 242 V HN 1.001 nan 8.190 nan 0.000 0.475 243 T N 2.118 116.674 114.554 0.003 0.000 2.926 243 T HA 0.926 5.276 4.350 0.001 0.000 0.289 243 T C -0.100 174.601 174.700 0.001 0.000 1.054 243 T CA -0.236 61.865 62.100 0.002 0.000 1.015 243 T CB 2.243 71.104 68.868 -0.011 0.000 1.167 243 T HN 0.943 nan 8.240 nan 0.000 0.526 244 G N 0.000 108.801 108.800 0.002 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 244 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925