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 1s2v_1_A DATA FIRST_RESID 5 DATA SEQUENCE VKKTTQLKQM LNSKDLEFIM EAHNGLSARI VQEAGFKGIW GSGLSVSAQL DATA SEQUENCE GVRDSNEASW TQVVEVLEFM SDASDVPILL DADTGYGNFN NARRLVRKLE DATA SEQUENCE DRGVAGACLE DKLFPKTNXX XXXXXQPLAD IEEFALKIKA CKDSQTDPDF DATA SEQUENCE CIVARVEAFI AGWGLDEALK RAEAYRNAGA DAILMHSKKA DPSDIEAFMK DATA SEQUENCE AWNNQGPVVI VPTKYYKTPT DHFRDMGVSM VIWANHNLRA SVSAIQQTTK DATA SEQUENCE QIYDDQSLVN VEDKIVSVKE IFRLQRDDEL VQAEDKYLP 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.115 176.094 0.035 0.000 1.182 5 V CA 0.000 62.318 62.300 0.031 0.000 1.235 5 V CB 0.000 31.842 31.823 0.031 0.000 1.184 6 K N 2.617 123.039 120.400 0.037 0.000 2.518 6 K HA 0.136 4.460 4.320 0.006 0.000 0.276 6 K C 1.048 177.679 176.600 0.050 0.000 0.974 6 K CA 0.105 56.419 56.287 0.045 0.000 0.986 6 K CB 0.857 33.387 32.500 0.049 0.000 0.901 6 K HN 0.560 nan 8.250 nan 0.000 0.497 7 K N 0.670 121.105 120.400 0.058 0.000 2.057 7 K HA -0.164 4.160 4.320 0.006 0.000 0.207 7 K C 2.124 178.761 176.600 0.062 0.000 1.049 7 K CA 2.071 58.395 56.287 0.062 0.000 0.931 7 K CB -0.148 32.394 32.500 0.070 0.000 0.714 7 K HN 0.820 nan 8.250 nan 0.000 0.440 8 T N -1.358 113.246 114.554 0.084 0.000 2.788 8 T HA -0.136 4.218 4.350 0.006 0.000 0.268 8 T C 2.051 176.779 174.700 0.047 0.000 1.044 8 T CA 1.817 63.967 62.100 0.083 0.000 1.139 8 T CB -0.675 68.287 68.868 0.157 0.000 0.867 8 T HN 0.032 nan 8.240 nan 0.000 0.454 9 T N 2.067 116.651 114.554 0.050 0.000 2.777 9 T HA -0.084 4.270 4.350 0.006 0.000 0.266 9 T C 2.200 176.917 174.700 0.029 0.000 1.040 9 T CA 1.428 63.551 62.100 0.038 0.000 1.141 9 T CB -0.392 68.499 68.868 0.038 0.000 0.868 9 T HN 0.527 nan 8.240 nan 0.000 0.444 10 Q N 0.131 119.952 119.800 0.034 0.000 2.096 10 Q HA -0.109 4.234 4.340 0.006 0.000 0.204 10 Q C 2.314 178.329 176.000 0.025 0.000 0.982 10 Q CA 1.157 56.980 55.803 0.034 0.000 0.850 10 Q CB -0.332 28.432 28.738 0.043 0.000 0.901 10 Q HN 0.324 nan 8.270 nan 0.000 0.422 11 L N 1.163 122.396 121.223 0.017 0.000 1.988 11 L HA -0.159 4.184 4.340 0.006 0.000 0.207 11 L C 2.224 179.087 176.870 -0.013 0.000 1.071 11 L CA 1.913 56.752 54.840 -0.002 0.000 0.744 11 L CB -0.515 41.528 42.059 -0.026 0.000 0.893 11 L HN -0.009 nan 8.230 nan 0.000 0.433 12 K N -0.892 119.499 120.400 -0.014 0.000 2.089 12 K HA -0.280 4.044 4.320 0.006 0.000 0.210 12 K C 2.170 178.770 176.600 -0.001 0.000 1.048 12 K CA 2.159 58.440 56.287 -0.011 0.000 0.926 12 K CB -0.156 32.345 32.500 0.001 0.000 0.714 12 K HN 0.520 nan 8.250 nan 0.000 0.448 13 Q N -0.376 119.428 119.800 0.006 0.000 2.124 13 Q HA -0.130 4.213 4.340 0.006 0.000 0.202 13 Q C 2.098 178.100 176.000 0.003 0.000 0.977 13 Q CA 1.765 57.573 55.803 0.009 0.000 0.850 13 Q CB -0.003 28.745 28.738 0.016 0.000 0.901 13 Q HN 0.392 nan 8.270 nan 0.000 0.429 14 M N -0.223 119.376 119.600 -0.001 0.000 2.200 14 M HA -0.139 4.344 4.480 0.006 0.000 0.265 14 M C 1.874 178.153 176.300 -0.034 0.000 1.066 14 M CA 1.188 56.480 55.300 -0.014 0.000 1.127 14 M CB 0.019 32.613 32.600 -0.009 0.000 1.379 14 M HN 0.190 nan 8.290 nan 0.000 0.420 15 L N -0.235 120.970 121.223 -0.030 0.000 2.109 15 L HA -0.145 4.199 4.340 0.006 0.000 0.207 15 L C 1.400 178.263 176.870 -0.012 0.000 1.086 15 L CA 0.721 55.541 54.840 -0.033 0.000 0.760 15 L CB -0.466 41.575 42.059 -0.029 0.000 0.910 15 L HN 0.322 nan 8.230 nan 0.000 0.437 16 N N -0.315 118.385 118.700 -0.001 0.000 2.268 16 N HA 0.023 4.767 4.740 0.006 0.000 0.204 16 N C 0.570 176.084 175.510 0.007 0.000 1.124 16 N CA 0.111 53.167 53.050 0.011 0.000 0.838 16 N CB 0.232 38.729 38.487 0.017 0.000 0.994 16 N HN 0.255 nan 8.380 nan 0.000 0.489 17 S N 0.367 116.066 115.700 -0.003 0.000 2.655 17 S HA 0.207 4.681 4.470 0.006 0.000 0.265 17 S C 1.394 175.993 174.600 -0.002 0.000 1.240 17 S CA -0.453 57.746 58.200 -0.001 0.000 0.986 17 S CB 1.549 64.746 63.200 -0.005 0.000 0.985 17 S HN 0.213 nan 8.310 nan 0.000 0.562 18 K N 0.403 120.804 120.400 0.003 0.000 2.021 18 K HA 0.107 4.431 4.320 0.006 0.000 0.205 18 K C 0.293 176.893 176.600 0.000 0.000 1.047 18 K CA 0.534 56.825 56.287 0.006 0.000 0.943 18 K CB -0.679 31.828 32.500 0.012 0.000 0.725 18 K HN 0.566 nan 8.250 nan 0.000 0.439 19 D N 1.250 121.649 120.400 -0.002 0.000 2.363 19 D HA 0.033 4.676 4.640 0.006 0.000 0.240 19 D C -0.363 175.899 176.300 -0.063 0.000 1.236 19 D CA -0.039 53.956 54.000 -0.008 0.000 0.927 19 D CB 0.873 41.681 40.800 0.013 0.000 1.150 19 D HN 0.038 nan 8.370 nan 0.000 0.458 20 L N 1.781 122.944 121.223 -0.102 0.000 2.281 20 L HA 0.100 4.444 4.340 0.006 0.000 0.285 20 L C 0.139 176.715 176.870 -0.491 0.000 1.074 20 L CA -0.384 54.295 54.840 -0.269 0.000 0.817 20 L CB 0.565 42.471 42.059 -0.255 0.000 1.168 20 L HN 0.245 nan 8.230 nan 0.000 0.434 21 E N 4.594 124.503 120.200 -0.485 0.000 2.248 21 E HA 0.424 4.778 4.350 0.006 0.000 0.272 21 E C -1.342 174.831 176.600 -0.711 0.000 1.008 21 E CA -0.369 55.776 56.400 -0.426 0.000 0.856 21 E CB 1.928 31.523 29.700 -0.176 0.000 1.120 21 E HN 0.291 nan 8.360 nan 0.000 0.397 22 F N 1.027 120.973 119.950 -0.006 0.000 2.540 22 F HA 0.486 5.017 4.527 0.006 0.000 0.317 22 F C 0.264 176.108 175.800 0.073 0.000 1.104 22 F CA -1.099 56.864 58.000 -0.061 0.000 0.913 22 F CB 1.252 40.362 39.000 0.183 0.000 1.170 22 F HN 0.239 nan 8.300 nan 0.000 0.450 23 I N 1.059 121.644 120.570 0.026 0.000 2.498 23 I HA 0.724 4.898 4.170 0.006 0.000 0.290 23 I C -1.160 174.867 176.117 -0.151 0.000 1.032 23 I CA -1.092 60.218 61.300 0.016 0.000 1.073 23 I CB 2.134 40.148 38.000 0.023 0.000 1.251 23 I HN 0.601 nan 8.210 nan 0.000 0.426 24 M N 5.129 124.496 119.600 -0.388 0.000 2.300 24 M HA 0.367 4.851 4.480 0.006 0.000 0.348 24 M C -0.151 176.120 176.300 -0.049 0.000 1.151 24 M CA -0.042 55.018 55.300 -0.400 0.000 1.046 24 M CB 1.250 33.093 32.600 -1.261 0.000 1.647 24 M HN 0.740 nan 8.290 nan 0.000 0.451 25 E N 3.720 124.012 120.200 0.153 0.000 2.398 25 E HA 0.586 4.940 4.350 0.006 0.000 0.263 25 E C -1.362 175.296 176.600 0.097 0.000 1.046 25 E CA -0.329 56.209 56.400 0.229 0.000 0.908 25 E CB 0.636 30.551 29.700 0.359 0.000 0.963 25 E HN 0.763 nan 8.360 nan 0.000 0.431 26 A N 2.336 125.183 122.820 0.045 0.000 2.556 26 A HA 0.518 4.842 4.320 0.006 0.000 0.294 26 A C -0.574 176.966 177.584 -0.073 0.000 1.091 26 A CA -0.396 51.592 52.037 -0.083 0.000 0.704 26 A CB 1.186 20.132 19.000 -0.091 0.000 1.300 26 A HN 0.926 nan 8.150 nan 0.000 0.406 27 H N -0.381 118.682 119.070 -0.011 0.000 3.398 27 H HA 0.243 4.803 4.556 0.006 0.000 0.260 27 H C -0.383 174.936 175.328 -0.015 0.000 1.189 27 H CA 0.345 56.378 56.048 -0.025 0.000 1.145 27 H CB 0.127 29.874 29.762 -0.025 0.000 1.599 27 H HN 0.695 nan 8.280 nan 0.000 0.615 28 N N -0.679 117.910 118.700 -0.186 0.000 3.020 28 N HA 0.181 4.925 4.740 0.006 0.000 0.248 28 N C 1.097 176.564 175.510 -0.072 0.000 1.480 28 N CA -0.169 52.834 53.050 -0.079 0.000 0.874 28 N CB 0.444 38.900 38.487 -0.051 0.000 1.433 28 N HN -0.055 nan 8.380 nan 0.000 0.530 29 G N -0.207 108.585 108.800 -0.014 0.000 2.440 29 G HA2 -0.236 3.728 3.960 0.006 0.000 0.218 29 G HA3 -0.236 3.728 3.960 0.006 0.000 0.218 29 G C 1.038 175.934 174.900 -0.006 0.000 1.154 29 G CA 1.235 46.351 45.100 0.027 0.000 0.767 29 G HN 0.498 nan 8.290 nan 0.000 0.552 30 L N 1.890 123.093 121.223 -0.033 0.000 2.083 30 L HA -0.043 4.300 4.340 0.006 0.000 0.209 30 L C 2.998 179.837 176.870 -0.051 0.000 1.083 30 L CA 2.654 57.477 54.840 -0.029 0.000 0.752 30 L CB -0.565 41.477 42.059 -0.029 0.000 0.899 30 L HN 0.337 nan 8.230 nan 0.000 0.433 31 S N -1.198 114.429 115.700 -0.123 0.000 2.470 31 S HA 0.093 4.566 4.470 0.006 0.000 0.225 31 S C 2.059 176.607 174.600 -0.087 0.000 1.006 31 S CA 0.418 58.530 58.200 -0.147 0.000 0.934 31 S CB -0.661 62.316 63.200 -0.372 0.000 0.778 31 S HN 0.455 nan 8.310 nan 0.000 0.517 32 A N 2.451 125.229 122.820 -0.069 0.000 1.898 32 A HA 0.037 4.360 4.320 0.006 0.000 0.216 32 A C 2.301 179.900 177.584 0.024 0.000 1.181 32 A CA 1.358 53.386 52.037 -0.016 0.000 0.620 32 A CB -0.658 18.342 19.000 -0.000 0.000 0.819 32 A HN 0.525 nan 8.150 nan 0.000 0.442 33 R N -0.366 120.148 120.500 0.024 0.000 2.115 33 R HA 0.008 4.352 4.340 0.006 0.000 0.230 33 R C 1.807 178.137 176.300 0.050 0.000 1.111 33 R CA 1.265 57.391 56.100 0.042 0.000 0.976 33 R CB -0.317 30.007 30.300 0.039 0.000 0.870 33 R HN 0.579 nan 8.270 nan 0.000 0.445 34 I N -0.179 120.414 120.570 0.038 0.000 2.233 34 I HA -0.234 3.940 4.170 0.006 0.000 0.243 34 I C 2.141 178.315 176.117 0.095 0.000 1.093 34 I CA 0.853 62.185 61.300 0.053 0.000 1.380 34 I CB -0.229 37.791 38.000 0.033 0.000 1.067 34 I HN 0.004 nan 8.210 nan 0.000 0.413 35 V N 0.815 120.786 119.914 0.095 0.000 2.282 35 V HA -0.376 3.748 4.120 0.006 0.000 0.249 35 V C 2.526 178.762 176.094 0.236 0.000 1.057 35 V CA 2.385 64.785 62.300 0.167 0.000 1.032 35 V CB -0.777 31.088 31.823 0.070 0.000 0.645 35 V HN 0.539 nan 8.190 nan 0.000 0.447 36 Q N -0.244 119.647 119.800 0.153 0.000 2.079 36 Q HA -0.224 4.119 4.340 0.006 0.000 0.200 36 Q C 2.205 178.276 176.000 0.119 0.000 0.974 36 Q CA 1.830 57.719 55.803 0.144 0.000 0.840 36 Q CB -0.132 28.667 28.738 0.101 0.000 0.898 36 Q HN 0.708 nan 8.270 nan 0.000 0.430 37 E N -0.229 120.028 120.200 0.095 0.000 2.265 37 E HA -0.164 4.190 4.350 0.006 0.000 0.196 37 E C 1.693 178.332 176.600 0.065 0.000 0.996 37 E CA 0.685 57.127 56.400 0.069 0.000 0.832 37 E CB -0.017 29.716 29.700 0.055 0.000 0.756 37 E HN 0.476 nan 8.360 nan 0.000 0.491 38 A N 0.211 123.090 122.820 0.099 0.000 2.067 38 A HA 0.137 4.460 4.320 0.006 0.000 0.217 38 A C 1.912 179.491 177.584 -0.008 0.000 1.156 38 A CA 1.302 53.382 52.037 0.071 0.000 0.683 38 A CB 0.009 19.107 19.000 0.162 0.000 0.808 38 A HN 0.369 nan 8.150 nan 0.000 0.455 39 G N -2.844 105.972 108.800 0.026 0.000 2.260 39 G HA2 -0.128 3.835 3.960 0.006 0.000 0.179 39 G HA3 -0.128 3.835 3.960 0.006 0.000 0.179 39 G C 0.021 174.897 174.900 -0.039 0.000 1.002 39 G CA -0.230 44.844 45.100 -0.042 0.000 0.677 39 G HN 0.228 nan 8.290 nan 0.000 0.486 40 F N 1.630 121.632 119.950 0.085 0.000 2.563 40 F HA 0.387 4.918 4.527 0.006 0.000 0.363 40 F C 1.787 177.647 175.800 0.101 0.000 1.123 40 F CA 0.734 58.804 58.000 0.116 0.000 1.307 40 F CB 0.859 39.942 39.000 0.138 0.000 1.115 40 F HN -0.055 nan 8.300 nan 0.000 0.592 41 K N 1.403 121.995 120.400 0.319 0.000 2.404 41 K HA 0.303 4.627 4.320 0.006 0.000 0.194 41 K C 0.581 177.291 176.600 0.184 0.000 1.023 41 K CA 0.205 56.611 56.287 0.199 0.000 1.094 41 K CB 0.361 32.954 32.500 0.156 0.000 0.841 41 K HN 0.764 nan 8.250 nan 0.000 0.523 42 G N 0.647 109.588 108.800 0.234 0.000 2.673 42 G HA2 0.540 4.504 3.960 0.006 0.000 0.292 42 G HA3 0.540 4.504 3.960 0.006 0.000 0.292 42 G C -1.605 173.375 174.900 0.134 0.000 1.450 42 G CA -0.736 44.458 45.100 0.156 0.000 0.837 42 G HN -0.023 nan 8.290 nan 0.000 0.505 43 I N 0.748 121.382 120.570 0.107 0.000 2.509 43 I HA 0.408 4.582 4.170 0.006 0.000 0.293 43 I C -0.741 175.473 176.117 0.163 0.000 1.020 43 I CA -0.780 60.575 61.300 0.093 0.000 1.088 43 I CB 2.522 40.559 38.000 0.062 0.000 1.267 43 I HN 0.613 nan 8.210 nan 0.000 0.430 44 W N 6.597 127.871 121.300 -0.044 0.000 2.291 44 W HA 0.540 5.204 4.660 0.006 0.000 0.312 44 W C -0.377 176.141 176.519 -0.001 0.000 1.061 44 W CA -0.943 56.382 57.345 -0.033 0.000 1.296 44 W CB 1.671 31.104 29.460 -0.046 0.000 1.223 44 W HN 0.624 nan 8.180 nan 0.000 0.421 45 G N 3.773 112.297 108.800 -0.461 0.000 2.639 45 G HA2 0.132 4.095 3.960 0.006 0.000 0.312 45 G HA3 0.132 4.095 3.960 0.006 0.000 0.312 45 G C -0.116 174.291 174.900 -0.822 0.000 0.911 45 G CA -0.326 44.506 45.100 -0.447 0.000 1.410 45 G HN 0.469 nan 8.290 nan 0.000 0.469 46 S N 1.936 117.203 115.700 -0.723 0.000 2.516 46 S HA 0.297 4.770 4.470 0.006 0.000 0.282 46 S C 1.886 176.333 174.600 -0.254 0.000 1.286 46 S CA 0.172 58.031 58.200 -0.569 0.000 1.066 46 S CB 0.770 63.903 63.200 -0.111 0.000 0.884 46 S HN 0.602 nan 8.310 nan 0.000 0.491 47 G N 4.679 113.359 108.800 -0.200 0.000 2.446 47 G HA2 -0.195 3.768 3.960 0.006 0.000 0.217 47 G HA3 -0.195 3.768 3.960 0.006 0.000 0.217 47 G C 1.255 176.150 174.900 -0.008 0.000 1.168 47 G CA 1.055 46.118 45.100 -0.061 0.000 0.771 47 G HN 0.738 nan 8.290 nan 0.000 0.551 48 L N 0.810 122.041 121.223 0.012 0.000 2.042 48 L HA -0.006 4.337 4.340 0.006 0.000 0.210 48 L C 2.808 179.669 176.870 -0.015 0.000 1.076 48 L CA 2.639 57.488 54.840 0.015 0.000 0.749 48 L CB -0.713 41.366 42.059 0.034 0.000 0.893 48 L HN 0.215 nan 8.230 nan 0.000 0.432 49 S N -1.556 114.132 115.700 -0.020 0.000 2.368 49 S HA -0.116 4.358 4.470 0.006 0.000 0.224 49 S C 1.877 176.458 174.600 -0.032 0.000 1.029 49 S CA 1.311 59.483 58.200 -0.047 0.000 0.988 49 S CB -0.302 62.916 63.200 0.031 0.000 0.838 49 S HN 0.332 nan 8.310 nan 0.000 0.462 50 V N 2.047 121.963 119.914 0.004 0.000 2.323 50 V HA -0.107 4.017 4.120 0.006 0.000 0.244 50 V C 2.759 178.857 176.094 0.006 0.000 1.041 50 V CA 1.973 64.288 62.300 0.025 0.000 1.025 50 V CB -0.987 30.844 31.823 0.013 0.000 0.656 50 V HN 0.749 nan 8.190 nan 0.000 0.451 51 S N 1.177 116.880 115.700 0.005 0.000 2.382 51 S HA -0.158 4.316 4.470 0.006 0.000 0.228 51 S C 2.094 176.685 174.600 -0.015 0.000 1.027 51 S CA 1.398 59.602 58.200 0.007 0.000 0.991 51 S CB -0.569 62.645 63.200 0.025 0.000 0.823 51 S HN 0.557 nan 8.310 nan 0.000 0.469 52 A N 2.565 125.363 122.820 -0.037 0.000 1.902 52 A HA -0.153 4.170 4.320 0.006 0.000 0.217 52 A C 2.350 179.890 177.584 -0.074 0.000 1.181 52 A CA 1.722 53.723 52.037 -0.060 0.000 0.623 52 A CB -1.020 17.928 19.000 -0.087 0.000 0.818 52 A HN 0.805 nan 8.150 nan 0.000 0.443 53 Q N 0.178 119.924 119.800 -0.090 0.000 2.226 53 Q HA -0.017 4.327 4.340 0.006 0.000 0.204 53 Q C 1.500 177.480 176.000 -0.034 0.000 0.975 53 Q CA 1.865 57.625 55.803 -0.072 0.000 0.866 53 Q CB -0.718 28.004 28.738 -0.027 0.000 0.915 53 Q HN 0.585 nan 8.270 nan 0.000 0.440 54 L N -0.450 120.758 121.223 -0.025 0.000 2.492 54 L HA 0.247 4.590 4.340 0.006 0.000 0.223 54 L C 1.304 178.160 176.870 -0.023 0.000 1.132 54 L CA 0.445 55.273 54.840 -0.021 0.000 0.850 54 L CB -0.349 41.702 42.059 -0.013 0.000 0.966 54 L HN 0.636 nan 8.230 nan 0.000 0.454 55 G N 0.486 109.269 108.800 -0.028 0.000 2.159 55 G HA2 -0.246 3.717 3.960 0.006 0.000 0.256 55 G HA3 -0.246 3.717 3.960 0.006 0.000 0.256 55 G C 0.288 175.177 174.900 -0.018 0.000 0.977 55 G CA 0.225 45.309 45.100 -0.026 0.000 0.652 55 G HN 0.250 nan 8.290 nan 0.000 0.531 56 V N -3.104 116.803 119.914 -0.012 0.000 3.267 56 V HA 0.948 5.071 4.120 0.006 0.000 0.317 56 V C 0.688 176.783 176.094 0.003 0.000 1.131 56 V CA -1.625 60.673 62.300 -0.002 0.000 1.031 56 V CB 1.145 32.971 31.823 0.005 0.000 1.159 56 V HN 0.309 nan 8.190 nan 0.000 0.454 57 R N 0.208 120.715 120.500 0.012 0.000 2.528 57 R HA 0.346 4.689 4.340 0.006 0.000 0.271 57 R C 0.077 176.397 176.300 0.033 0.000 1.056 57 R CA -0.326 55.784 56.100 0.017 0.000 1.117 57 R CB 0.213 30.525 30.300 0.019 0.000 1.085 57 R HN 0.844 nan 8.270 nan 0.000 0.530 58 D N 0.775 121.197 120.400 0.036 0.000 2.982 58 D HA -0.019 4.625 4.640 0.006 0.000 0.238 58 D C -0.555 175.790 176.300 0.075 0.000 1.168 58 D CA 0.134 54.167 54.000 0.055 0.000 0.947 58 D CB -0.256 40.573 40.800 0.047 0.000 1.147 58 D HN 0.487 nan 8.370 nan 0.000 0.450 59 S N 0.166 115.915 115.700 0.082 0.000 2.665 59 S HA 0.164 4.638 4.470 0.006 0.000 0.235 59 S C 0.390 175.071 174.600 0.134 0.000 1.084 59 S CA -0.803 57.455 58.200 0.097 0.000 1.151 59 S CB -0.131 63.105 63.200 0.061 0.000 1.151 59 S HN 0.241 nan 8.310 nan 0.000 0.461 60 N N 1.217 120.033 118.700 0.192 0.000 2.747 60 N HA -0.166 4.578 4.740 0.006 0.000 0.249 60 N C 0.603 176.215 175.510 0.170 0.000 1.107 60 N CA 1.221 54.428 53.050 0.260 0.000 0.707 60 N CB -0.841 37.871 38.487 0.376 0.000 1.054 60 N HN 0.850 nan 8.380 nan 0.000 0.555 61 E N -0.076 120.189 120.200 0.108 0.000 2.042 61 E HA 0.081 4.435 4.350 0.006 0.000 0.189 61 E C 1.010 177.639 176.600 0.048 0.000 0.974 61 E CA 0.877 57.316 56.400 0.066 0.000 0.806 61 E CB -0.018 29.707 29.700 0.041 0.000 0.769 61 E HN 0.486 nan 8.360 nan 0.000 0.451 62 A N 2.227 125.070 122.820 0.039 0.000 2.477 62 A HA 0.153 4.477 4.320 0.006 0.000 0.246 62 A C 0.550 178.126 177.584 -0.015 0.000 1.078 62 A CA -0.090 51.949 52.037 0.002 0.000 0.770 62 A CB 0.146 19.146 19.000 -0.001 0.000 1.011 62 A HN 0.226 nan 8.150 nan 0.000 0.494 63 S N 3.059 118.718 115.700 -0.069 0.000 2.589 63 S HA 0.117 4.591 4.470 0.006 0.000 0.265 63 S C 1.171 175.638 174.600 -0.222 0.000 1.342 63 S CA 0.102 58.228 58.200 -0.123 0.000 1.005 63 S CB 0.256 63.331 63.200 -0.209 0.000 0.909 63 S HN 1.143 nan 8.310 nan 0.000 0.555 64 W N 1.108 122.157 121.300 -0.418 0.000 2.374 64 W HA -0.120 4.544 4.660 0.006 0.000 0.288 64 W C 1.482 177.794 176.519 -0.345 0.000 1.218 64 W CA 1.529 58.455 57.345 -0.699 0.000 1.245 64 W CB -2.079 26.816 29.460 -0.941 0.000 1.126 64 W HN 0.826 nan 8.180 nan 0.000 0.545 65 T N -0.768 113.274 114.554 -0.852 0.000 2.904 65 T HA -0.172 4.182 4.350 0.006 0.000 0.267 65 T C 1.789 176.296 174.700 -0.321 0.000 1.059 65 T CA 1.549 63.216 62.100 -0.722 0.000 1.137 65 T CB -0.657 67.672 68.868 -0.899 0.000 0.879 65 T HN 0.276 nan 8.240 nan 0.000 0.467 66 Q N 0.498 120.142 119.800 -0.261 0.000 2.119 66 Q HA -0.013 4.330 4.340 0.006 0.000 0.201 66 Q C 2.580 178.538 176.000 -0.070 0.000 0.972 66 Q CA 1.270 56.994 55.803 -0.132 0.000 0.847 66 Q CB -0.355 28.317 28.738 -0.109 0.000 0.903 66 Q HN 0.438 nan 8.270 nan 0.000 0.433 67 V N 0.059 119.926 119.914 -0.078 0.000 2.307 67 V HA -0.219 3.905 4.120 0.006 0.000 0.245 67 V C 2.232 178.336 176.094 0.018 0.000 1.045 67 V CA 1.358 63.649 62.300 -0.015 0.000 1.024 67 V CB -0.445 31.374 31.823 -0.006 0.000 0.651 67 V HN 0.179 nan 8.190 nan 0.000 0.449 68 V N 0.068 119.991 119.914 0.015 0.000 2.380 68 V HA -0.346 3.778 4.120 0.006 0.000 0.251 68 V C 2.442 178.550 176.094 0.023 0.000 1.063 68 V CA 2.463 64.791 62.300 0.046 0.000 1.055 68 V CB -0.645 31.221 31.823 0.071 0.000 0.657 68 V HN 0.672 nan 8.190 nan 0.000 0.455 69 E N -0.074 120.129 120.200 0.004 0.000 2.110 69 E HA -0.184 4.170 4.350 0.006 0.000 0.193 69 E C 2.164 178.881 176.600 0.194 0.000 0.988 69 E CA 1.496 57.926 56.400 0.051 0.000 0.804 69 E CB -0.020 29.720 29.700 0.067 0.000 0.745 69 E HN 0.444 nan 8.360 nan 0.000 0.458 70 V N 1.314 121.324 119.914 0.159 0.000 2.343 70 V HA -0.264 3.859 4.120 0.006 0.000 0.247 70 V C 2.392 178.586 176.094 0.167 0.000 1.051 70 V CA 1.191 63.598 62.300 0.179 0.000 1.036 70 V CB -0.425 31.446 31.823 0.080 0.000 0.654 70 V HN 0.411 nan 8.190 nan 0.000 0.451 71 L N -0.020 121.261 121.223 0.097 0.000 2.093 71 L HA -0.169 4.174 4.340 0.006 0.000 0.208 71 L C 2.536 179.442 176.870 0.061 0.000 1.085 71 L CA 2.152 57.033 54.840 0.069 0.000 0.755 71 L CB -1.139 40.952 42.059 0.054 0.000 0.904 71 L HN 0.571 nan 8.230 nan 0.000 0.435 72 E N -0.078 120.139 120.200 0.028 0.000 2.058 72 E HA -0.258 4.096 4.350 0.006 0.000 0.194 72 E C 2.280 178.832 176.600 -0.079 0.000 0.997 72 E CA 1.404 57.763 56.400 -0.069 0.000 0.801 72 E CB -0.149 29.442 29.700 -0.181 0.000 0.746 72 E HN 0.314 nan 8.360 nan 0.000 0.450 73 F N 0.522 120.470 119.950 -0.004 0.000 2.134 73 F HA -0.147 4.384 4.527 0.007 0.000 0.299 73 F C 2.475 178.273 175.800 -0.003 0.000 1.097 73 F CA 1.347 59.344 58.000 -0.004 0.000 1.264 73 F CB -0.269 38.727 39.000 -0.007 0.000 1.001 73 F HN 0.071 nan 8.300 nan 0.000 0.479 74 M N -1.132 118.576 119.600 0.181 0.000 2.086 74 M HA -0.231 4.253 4.480 0.006 0.000 0.261 74 M C 2.540 178.881 176.300 0.069 0.000 1.067 74 M CA 1.769 57.125 55.300 0.094 0.000 1.116 74 M CB -0.655 31.977 32.600 0.053 0.000 1.348 74 M HN 0.106 nan 8.290 nan 0.000 0.407 75 S N 0.486 116.219 115.700 0.056 0.000 2.359 75 S HA -0.203 4.271 4.470 0.006 0.000 0.223 75 S C 1.433 176.055 174.600 0.035 0.000 1.039 75 S CA 1.905 60.130 58.200 0.041 0.000 1.042 75 S CB -0.431 62.786 63.200 0.028 0.000 0.915 75 S HN 0.405 nan 8.310 nan 0.000 0.439 76 D N 1.148 121.562 120.400 0.023 0.000 2.221 76 D HA -0.029 4.615 4.640 0.006 0.000 0.204 76 D C 1.631 177.959 176.300 0.047 0.000 0.982 76 D CA 1.220 55.232 54.000 0.020 0.000 0.857 76 D CB -0.372 40.427 40.800 -0.002 0.000 0.934 76 D HN 0.496 nan 8.370 nan 0.000 0.475 77 A N -0.068 122.792 122.820 0.066 0.000 2.307 77 A HA 0.292 4.616 4.320 0.006 0.000 0.218 77 A C 0.566 178.183 177.584 0.055 0.000 1.228 77 A CA -0.017 52.059 52.037 0.065 0.000 0.857 77 A CB 0.047 19.091 19.000 0.075 0.000 0.897 77 A HN 0.168 nan 8.150 nan 0.000 0.495 78 S N -1.818 113.914 115.700 0.053 0.000 2.564 78 S HA 0.514 4.988 4.470 0.006 0.000 0.274 78 S C -0.653 173.979 174.600 0.054 0.000 1.124 78 S CA -0.613 57.621 58.200 0.056 0.000 0.869 78 S CB 1.568 64.803 63.200 0.058 0.000 1.105 78 S HN 0.102 nan 8.310 nan 0.000 0.472 79 D N 0.478 120.913 120.400 0.058 0.000 2.389 79 D HA 0.137 4.780 4.640 0.006 0.000 0.206 79 D C 0.949 177.286 176.300 0.061 0.000 1.055 79 D CA 0.593 54.626 54.000 0.055 0.000 0.856 79 D CB 0.967 41.798 40.800 0.051 0.000 0.957 79 D HN 0.568 nan 8.370 nan 0.000 0.509 80 V N -0.091 119.866 119.914 0.071 0.000 2.743 80 V HA 0.473 4.596 4.120 0.006 0.000 0.301 80 V C -2.501 173.638 176.094 0.074 0.000 1.057 80 V CA -1.872 60.475 62.300 0.079 0.000 1.006 80 V CB 1.403 33.289 31.823 0.104 0.000 1.024 80 V HN -0.198 nan 8.190 nan 0.000 0.473 81 P HA 0.329 nan 4.420 nan 0.000 0.270 81 P C -0.743 176.597 177.300 0.066 0.000 1.223 81 P CA -0.012 63.127 63.100 0.064 0.000 0.785 81 P CB 0.890 32.621 31.700 0.050 0.000 0.923 82 I N 1.664 122.269 120.570 0.060 0.000 2.436 82 I HA 0.244 4.417 4.170 0.006 0.000 0.289 82 I C -0.074 176.068 176.117 0.042 0.000 1.010 82 I CA -1.113 60.220 61.300 0.055 0.000 1.098 82 I CB 1.894 39.920 38.000 0.043 0.000 1.266 82 I HN 0.181 nan 8.210 nan 0.000 0.434 83 L N 7.854 129.119 121.223 0.070 0.000 2.272 83 L HA 0.492 4.836 4.340 0.006 0.000 0.289 83 L C -0.979 175.881 176.870 -0.018 0.000 1.032 83 L CA -0.363 54.522 54.840 0.076 0.000 0.810 83 L CB 1.295 43.486 42.059 0.221 0.000 1.205 83 L HN 0.484 nan 8.230 nan 0.000 0.422 84 L N 4.863 126.045 121.223 -0.068 0.000 2.275 84 L HA 0.420 4.763 4.340 0.006 0.000 0.288 84 L C -0.537 176.185 176.870 -0.247 0.000 1.046 84 L CA -0.100 54.632 54.840 -0.179 0.000 0.805 84 L CB 1.072 43.112 42.059 -0.032 0.000 1.193 84 L HN 0.731 nan 8.230 nan 0.000 0.426 85 D N 4.567 124.645 120.400 -0.537 0.000 2.383 85 D HA 0.278 4.921 4.640 0.006 0.000 0.245 85 D C 0.170 176.388 176.300 -0.138 0.000 1.263 85 D CA 0.202 53.975 54.000 -0.378 0.000 0.936 85 D CB 0.922 41.371 40.800 -0.586 0.000 1.053 85 D HN 0.667 nan 8.370 nan 0.000 0.507 86 A N 4.234 127.008 122.820 -0.076 0.000 2.833 86 A HA 0.253 4.577 4.320 0.006 0.000 0.293 86 A C 0.761 178.119 177.584 -0.377 0.000 1.338 86 A CA -0.418 51.550 52.037 -0.115 0.000 0.959 86 A CB -0.303 18.669 19.000 -0.048 0.000 1.094 86 A HN 0.626 nan 8.150 nan 0.000 0.569 87 D N -0.240 120.020 120.400 -0.234 0.000 3.574 87 D HA -0.250 4.393 4.640 0.006 0.000 0.153 87 D C 1.269 177.418 176.300 -0.251 0.000 0.965 87 D CA 2.939 56.793 54.000 -0.243 0.000 1.047 87 D CB -0.940 39.649 40.800 -0.352 0.000 0.492 87 D HN 0.682 nan 8.370 nan 0.000 0.492 88 T N -2.328 112.016 114.554 -0.351 0.000 3.134 88 T HA 0.490 4.844 4.350 0.006 0.000 0.260 88 T C 1.212 175.700 174.700 -0.354 0.000 1.027 88 T CA 1.029 62.999 62.100 -0.217 0.000 0.913 88 T CB 0.299 69.088 68.868 -0.132 0.000 1.046 88 T HN 1.285 nan 8.240 nan 0.000 0.553 89 G N 1.186 109.626 108.800 -0.600 0.000 2.176 89 G HA2 -0.257 3.707 3.960 0.006 0.000 0.232 89 G HA3 -0.257 3.707 3.960 0.006 0.000 0.232 89 G C 0.340 174.907 174.900 -0.556 0.000 0.986 89 G CA -0.140 44.649 45.100 -0.517 0.000 0.643 89 G HN 0.636 nan 8.290 nan 0.000 0.522 90 Y N -1.753 118.202 120.300 -0.574 0.000 3.929 90 Y HA 0.020 4.573 4.550 0.006 0.000 0.225 90 Y C 1.585 177.044 175.900 -0.735 0.000 1.200 90 Y CA 1.822 59.501 58.100 -0.703 0.000 1.791 90 Y CB -1.575 36.682 38.460 -0.338 0.000 1.561 90 Y HN 1.962 nan 8.280 nan 0.000 0.657 91 G N -0.992 107.357 108.800 -0.751 0.000 2.368 91 G HA2 0.302 4.265 3.960 0.006 0.000 0.269 91 G HA3 0.302 4.265 3.960 0.006 0.000 0.269 91 G C -0.552 174.237 174.900 -0.183 0.000 1.291 91 G CA -0.498 44.435 45.100 -0.278 0.000 0.903 91 G HN 0.524 nan 8.290 nan 0.000 0.483 92 N N -0.481 118.162 118.700 -0.095 0.000 2.443 92 N HA 0.479 5.222 4.740 0.006 0.000 0.294 92 N C 1.665 177.091 175.510 -0.141 0.000 1.289 92 N CA 0.217 53.245 53.050 -0.036 0.000 0.966 92 N CB -0.340 38.182 38.487 0.060 0.000 1.122 92 N HN 0.979 nan 8.380 nan 0.000 0.569 93 F N -0.971 118.928 119.950 -0.085 0.000 2.147 93 F HA -0.150 4.381 4.527 0.006 0.000 0.301 93 F C 1.802 177.532 175.800 -0.117 0.000 1.084 93 F CA 1.698 59.631 58.000 -0.113 0.000 1.268 93 F CB -1.081 37.865 39.000 -0.089 0.000 1.009 93 F HN 0.448 nan 8.300 nan 0.000 0.486 94 N N 1.018 118.823 118.700 -1.492 0.000 2.080 94 N HA -0.189 4.554 4.740 0.006 0.000 0.189 94 N C 1.295 176.492 175.510 -0.520 0.000 1.036 94 N CA 1.927 54.355 53.050 -1.037 0.000 0.846 94 N CB -0.602 37.274 38.487 -1.018 0.000 1.015 94 N HN 0.474 nan 8.380 nan 0.000 0.423 95 N N 0.155 118.584 118.700 -0.451 0.000 2.104 95 N HA -0.109 4.635 4.740 0.006 0.000 0.190 95 N C 1.648 176.892 175.510 -0.442 0.000 1.024 95 N CA 1.538 54.331 53.050 -0.428 0.000 0.853 95 N CB -0.362 37.907 38.487 -0.364 0.000 1.008 95 N HN 0.344 nan 8.380 nan 0.000 0.424 96 A N 1.859 124.472 122.820 -0.345 0.000 1.883 96 A HA -0.226 4.098 4.320 0.006 0.000 0.217 96 A C 2.144 179.593 177.584 -0.225 0.000 1.186 96 A CA 1.825 53.702 52.037 -0.267 0.000 0.624 96 A CB -0.595 18.281 19.000 -0.206 0.000 0.822 96 A HN 0.477 nan 8.150 nan 0.000 0.444 97 R N -0.781 119.596 120.500 -0.206 0.000 2.092 97 R HA -0.040 4.303 4.340 0.006 0.000 0.231 97 R C 2.315 178.505 176.300 -0.184 0.000 1.119 97 R CA 1.257 57.267 56.100 -0.149 0.000 0.970 97 R CB -0.518 29.730 30.300 -0.086 0.000 0.864 97 R HN 0.463 nan 8.270 nan 0.000 0.440 98 R N 0.909 121.261 120.500 -0.247 0.000 2.091 98 R HA -0.136 4.207 4.340 0.006 0.000 0.238 98 R C 2.296 178.429 176.300 -0.278 0.000 1.136 98 R CA 1.432 57.390 56.100 -0.237 0.000 0.959 98 R CB -0.313 29.824 30.300 -0.271 0.000 0.856 98 R HN 0.301 nan 8.270 nan 0.000 0.437 99 L N 0.442 121.409 121.223 -0.428 0.000 2.042 99 L HA -0.146 4.198 4.340 0.006 0.000 0.210 99 L C 2.077 178.874 176.870 -0.121 0.000 1.076 99 L CA 1.540 56.190 54.840 -0.317 0.000 0.749 99 L CB -0.433 41.459 42.059 -0.279 0.000 0.893 99 L HN 0.006 nan 8.230 nan 0.000 0.432 100 V N -0.066 119.765 119.914 -0.138 0.000 2.287 100 V HA -0.326 3.797 4.120 0.006 0.000 0.248 100 V C 2.753 178.658 176.094 -0.315 0.000 1.053 100 V CA 2.227 64.416 62.300 -0.184 0.000 1.027 100 V CB -0.549 31.200 31.823 -0.124 0.000 0.646 100 V HN 0.484 nan 8.190 nan 0.000 0.447 101 R N 0.013 120.386 120.500 -0.211 0.000 2.082 101 R HA -0.150 4.193 4.340 0.006 0.000 0.234 101 R C 2.425 178.641 176.300 -0.140 0.000 1.136 101 R CA 1.480 57.472 56.100 -0.180 0.000 0.935 101 R CB -0.417 29.818 30.300 -0.108 0.000 0.842 101 R HN 0.354 nan 8.270 nan 0.000 0.430 102 K N 0.854 121.221 120.400 -0.055 0.000 2.103 102 K HA -0.136 4.187 4.320 0.006 0.000 0.207 102 K C 2.154 178.745 176.600 -0.015 0.000 1.048 102 K CA 1.208 57.503 56.287 0.013 0.000 0.930 102 K CB -0.395 32.202 32.500 0.162 0.000 0.716 102 K HN 0.272 nan 8.250 nan 0.000 0.444 103 L N 0.962 122.160 121.223 -0.042 0.000 2.046 103 L HA -0.179 4.165 4.340 0.006 0.000 0.208 103 L C 2.363 179.178 176.870 -0.091 0.000 1.077 103 L CA 1.290 56.123 54.840 -0.012 0.000 0.747 103 L CB -0.378 41.726 42.059 0.074 0.000 0.896 103 L HN 0.265 nan 8.230 nan 0.000 0.432 104 E N 0.056 120.072 120.200 -0.307 0.000 2.051 104 E HA -0.228 4.126 4.350 0.006 0.000 0.192 104 E C 1.722 178.258 176.600 -0.107 0.000 0.991 104 E CA 1.397 57.628 56.400 -0.281 0.000 0.799 104 E CB -0.094 29.373 29.700 -0.389 0.000 0.748 104 E HN 0.474 nan 8.360 nan 0.000 0.449 105 D N 0.346 120.689 120.400 -0.095 0.000 2.178 105 D HA -0.120 4.523 4.640 0.006 0.000 0.201 105 D C 1.800 178.077 176.300 -0.038 0.000 0.980 105 D CA 0.864 54.830 54.000 -0.056 0.000 0.842 105 D CB -0.094 40.675 40.800 -0.051 0.000 0.948 105 D HN -0.068 nan 8.370 nan 0.000 0.472 106 R N -0.549 119.934 120.500 -0.028 0.000 2.276 106 R HA 0.208 4.552 4.340 0.006 0.000 0.203 106 R C 1.391 177.692 176.300 0.002 0.000 1.017 106 R CA 0.689 56.777 56.100 -0.020 0.000 1.010 106 R CB -0.181 30.113 30.300 -0.009 0.000 0.900 106 R HN 0.225 nan 8.270 nan 0.000 0.469 107 G N -0.870 107.943 108.800 0.022 0.000 2.141 107 G HA2 -0.235 3.729 3.960 0.006 0.000 0.231 107 G HA3 -0.235 3.729 3.960 0.006 0.000 0.231 107 G C -0.085 174.874 174.900 0.098 0.000 0.984 107 G CA 0.047 45.177 45.100 0.050 0.000 0.660 107 G HN 0.142 nan 8.290 nan 0.000 0.525 108 V N 0.904 120.900 119.914 0.136 0.000 2.637 108 V HA 0.481 4.605 4.120 0.006 0.000 0.296 108 V C 1.740 178.032 176.094 0.330 0.000 1.046 108 V CA 0.878 63.296 62.300 0.197 0.000 1.066 108 V CB 1.334 33.287 31.823 0.218 0.000 0.968 108 V HN 0.861 nan 8.190 nan 0.000 0.483 109 A N 3.742 126.670 122.820 0.181 0.000 2.067 109 A HA 0.523 4.847 4.320 0.006 0.000 0.217 109 A C 1.028 178.442 177.584 -0.285 0.000 1.156 109 A CA 1.044 53.136 52.037 0.093 0.000 0.683 109 A CB -0.147 18.870 19.000 0.028 0.000 0.808 109 A HN 1.256 nan 8.150 nan 0.000 0.455 110 G N -2.759 105.813 108.800 -0.380 0.000 2.519 110 G HA2 0.606 4.569 3.960 0.006 0.000 0.292 110 G HA3 0.606 4.569 3.960 0.006 0.000 0.292 110 G C -1.175 173.524 174.900 -0.335 0.000 1.507 110 G CA 0.018 44.562 45.100 -0.927 0.000 0.806 110 G HN 0.935 nan 8.290 nan 0.000 0.523 111 A N -0.720 121.928 122.820 -0.288 0.000 2.350 111 A HA 0.734 5.058 4.320 0.006 0.000 0.324 111 A C -0.319 177.253 177.584 -0.020 0.000 1.118 111 A CA -0.435 51.593 52.037 -0.015 0.000 0.783 111 A CB 1.495 20.575 19.000 0.133 0.000 1.236 111 A HN 1.920 nan 8.150 nan 0.000 0.457 112 C N 3.881 123.202 119.300 0.036 0.000 2.281 112 C HA 0.777 5.241 4.460 0.006 0.000 0.323 112 C C -0.956 174.073 174.990 0.065 0.000 1.270 112 C CA -0.531 58.540 59.018 0.088 0.000 1.559 112 C CB -1.347 26.543 27.740 0.250 0.000 2.239 112 C HN 0.712 nan 8.230 nan 0.000 0.488 113 L N 6.109 127.380 121.223 0.081 0.000 2.334 113 L HA 0.618 4.961 4.340 0.006 0.000 0.273 113 L C 0.125 177.142 176.870 0.245 0.000 1.013 113 L CA 0.039 54.957 54.840 0.131 0.000 0.816 113 L CB 1.633 43.746 42.059 0.089 0.000 1.278 113 L HN 0.718 nan 8.230 nan 0.000 0.431 114 E N 0.297 120.558 120.200 0.101 0.000 2.195 114 E HA 0.296 4.650 4.350 0.006 0.000 0.271 114 E C -1.106 175.145 176.600 -0.582 0.000 0.923 114 E CA -0.732 55.571 56.400 -0.161 0.000 0.790 114 E CB 1.671 31.325 29.700 -0.076 0.000 1.155 114 E HN 0.608 nan 8.360 nan 0.000 0.402 115 D N 3.569 123.337 120.400 -1.053 0.000 2.977 115 D HA 0.000 4.644 4.640 0.006 0.000 0.241 115 D C -0.233 175.837 176.300 -0.383 0.000 1.206 115 D CA -0.100 53.187 54.000 -1.188 0.000 0.902 115 D CB -0.236 39.992 40.800 -0.952 0.000 1.131 115 D HN 0.405 nan 8.370 nan 0.000 0.447 116 K N -0.380 119.902 120.400 -0.198 0.000 2.280 116 K HA 0.521 4.845 4.320 0.006 0.000 0.234 116 K C 0.077 176.708 176.600 0.052 0.000 1.028 116 K CA -1.130 55.141 56.287 -0.028 0.000 0.882 116 K CB 1.360 33.864 32.500 0.007 0.000 1.194 116 K HN -0.023 nan 8.250 nan 0.000 0.458 117 L N 1.223 122.496 121.223 0.084 0.000 2.380 117 L HA 0.383 4.727 4.340 0.006 0.000 0.273 117 L C -0.426 176.548 176.870 0.174 0.000 1.138 117 L CA -0.467 54.442 54.840 0.115 0.000 0.832 117 L CB -0.106 42.001 42.059 0.080 0.000 1.124 117 L HN 0.552 nan 8.230 nan 0.000 0.454 118 F N 4.852 124.820 119.950 0.030 0.000 2.574 118 F HA 0.624 5.154 4.527 0.006 0.000 0.313 118 F C -2.086 173.737 175.800 0.037 0.000 1.130 118 F CA -1.286 56.732 58.000 0.030 0.000 0.936 118 F CB 1.391 40.404 39.000 0.021 0.000 1.219 118 F HN 0.344 nan 8.300 nan 0.000 0.445 119 P HA 0.251 nan 4.420 nan 0.000 0.323 119 P C -1.472 175.641 177.300 -0.311 0.000 1.309 119 P CA -0.676 61.846 63.100 -0.964 0.000 0.739 119 P CB 0.768 31.908 31.700 -0.933 0.000 1.454 120 K N -0.670 119.603 120.400 -0.210 0.000 2.234 120 K HA 0.302 4.626 4.320 0.006 0.000 0.282 120 K C -0.173 176.383 176.600 -0.074 0.000 1.039 120 K CA -0.065 56.168 56.287 -0.089 0.000 0.928 120 K CB 0.401 32.872 32.500 -0.050 0.000 1.039 120 K HN 0.328 nan 8.250 nan 0.000 0.470 121 T N 1.722 116.251 114.554 -0.041 0.000 3.058 121 T HA 0.012 4.366 4.350 0.006 0.000 0.278 121 T C 0.289 174.982 174.700 -0.012 0.000 0.974 121 T CA -0.460 61.623 62.100 -0.028 0.000 0.893 121 T CB -0.184 68.671 68.868 -0.020 0.000 1.138 121 T HN 0.704 nan 8.240 nan 0.000 0.529 131 P HA 0.061 nan 4.420 nan 0.000 0.265 131 P C -0.600 176.852 177.300 0.254 0.000 1.193 131 P CA 0.223 63.521 63.100 0.329 0.000 0.765 131 P CB 1.043 32.850 31.700 0.178 0.000 0.823 132 L N 1.651 123.031 121.223 0.262 0.000 2.397 132 L HA 0.617 4.961 4.340 0.006 0.000 0.266 132 L C 1.020 177.939 176.870 0.083 0.000 1.040 132 L CA -1.448 53.491 54.840 0.165 0.000 0.800 132 L CB 0.834 43.010 42.059 0.195 0.000 1.324 132 L HN 0.371 nan 8.230 nan 0.000 0.469 133 A N 0.301 123.145 122.820 0.040 0.000 2.483 133 A HA 0.037 4.361 4.320 0.006 0.000 0.238 133 A C -0.278 177.347 177.584 0.068 0.000 1.070 133 A CA -0.200 51.870 52.037 0.054 0.000 0.770 133 A CB -0.060 18.962 19.000 0.037 0.000 1.008 133 A HN 0.728 nan 8.150 nan 0.000 0.497 134 D N 1.548 121.998 120.400 0.083 0.000 2.520 134 D HA -0.067 4.577 4.640 0.006 0.000 0.243 134 D C 1.075 177.454 176.300 0.130 0.000 1.160 134 D CA 0.324 54.369 54.000 0.076 0.000 0.877 134 D CB 0.112 40.954 40.800 0.070 0.000 1.150 134 D HN 0.441 nan 8.370 nan 0.000 0.494 135 I N 3.029 123.669 120.570 0.116 0.000 2.185 135 I HA -0.343 3.831 4.170 0.006 0.000 0.246 135 I C 1.948 178.222 176.117 0.262 0.000 1.088 135 I CA 1.860 63.288 61.300 0.214 0.000 1.347 135 I CB 0.016 38.059 38.000 0.072 0.000 1.041 135 I HN 0.630 nan 8.210 nan 0.000 0.415 136 E N 1.061 121.346 120.200 0.142 0.000 2.077 136 E HA -0.333 4.021 4.350 0.006 0.000 0.193 136 E C 2.049 178.714 176.600 0.108 0.000 0.989 136 E CA 2.088 58.553 56.400 0.108 0.000 0.800 136 E CB -0.323 29.409 29.700 0.055 0.000 0.746 136 E HN 0.598 nan 8.360 nan 0.000 0.452 137 E N -1.139 119.129 120.200 0.113 0.000 2.072 137 E HA -0.175 4.179 4.350 0.006 0.000 0.191 137 E C 1.813 178.477 176.600 0.107 0.000 0.985 137 E CA 1.056 57.512 56.400 0.093 0.000 0.801 137 E CB -0.335 29.427 29.700 0.104 0.000 0.750 137 E HN 0.397 nan 8.360 nan 0.000 0.452 138 F N 1.044 120.991 119.950 -0.004 0.000 2.171 138 F HA -0.104 4.427 4.527 0.006 0.000 0.300 138 F C 2.022 177.756 175.800 -0.110 0.000 1.090 138 F CA 1.366 59.297 58.000 -0.115 0.000 1.293 138 F CB -0.431 38.408 39.000 -0.268 0.000 1.013 138 F HN 0.098 nan 8.300 nan 0.000 0.486 139 A N 0.481 123.378 122.820 0.129 0.000 1.883 139 A HA -0.170 4.154 4.320 0.006 0.000 0.217 139 A C 2.303 179.861 177.584 -0.044 0.000 1.186 139 A CA 1.913 54.014 52.037 0.108 0.000 0.624 139 A CB -1.177 17.949 19.000 0.209 0.000 0.822 139 A HN 0.457 nan 8.150 nan 0.000 0.444 140 L N -0.884 120.313 121.223 -0.043 0.000 2.093 140 L HA -0.199 4.145 4.340 0.006 0.000 0.208 140 L C 2.599 179.397 176.870 -0.120 0.000 1.085 140 L CA 1.876 56.666 54.840 -0.084 0.000 0.755 140 L CB -0.448 41.551 42.059 -0.099 0.000 0.904 140 L HN 0.486 nan 8.230 nan 0.000 0.435 141 K N 0.809 121.115 120.400 -0.156 0.000 2.009 141 K HA -0.212 4.112 4.320 0.006 0.000 0.210 141 K C 2.052 178.479 176.600 -0.289 0.000 1.049 141 K CA 1.552 57.722 56.287 -0.195 0.000 0.929 141 K CB -0.092 32.217 32.500 -0.319 0.000 0.714 141 K HN 0.041 nan 8.250 nan 0.000 0.440 142 I N 1.613 121.904 120.570 -0.464 0.000 2.151 142 I HA -0.295 3.879 4.170 0.006 0.000 0.243 142 I C 2.416 178.438 176.117 -0.159 0.000 1.080 142 I CA 1.650 62.730 61.300 -0.368 0.000 1.339 142 I CB -1.019 36.770 38.000 -0.350 0.000 1.039 142 I HN 0.380 nan 8.210 nan 0.000 0.409 143 K N 0.984 121.317 120.400 -0.113 0.000 2.026 143 K HA -0.156 4.168 4.320 0.006 0.000 0.208 143 K C 2.259 178.835 176.600 -0.040 0.000 1.048 143 K CA 1.577 57.832 56.287 -0.054 0.000 0.929 143 K CB -0.090 32.383 32.500 -0.046 0.000 0.713 143 K HN 0.237 nan 8.250 nan 0.000 0.439 144 A N 0.823 123.620 122.820 -0.039 0.000 1.927 144 A HA -0.250 4.074 4.320 0.006 0.000 0.220 144 A C 2.418 180.011 177.584 0.015 0.000 1.185 144 A CA 2.014 54.063 52.037 0.021 0.000 0.639 144 A CB -1.160 17.918 19.000 0.131 0.000 0.820 144 A HN 0.599 nan 8.150 nan 0.000 0.451 145 C N -1.078 118.210 119.300 -0.020 0.000 2.457 145 C HA 0.010 4.473 4.460 0.006 0.000 0.278 145 C C 2.706 177.708 174.990 0.019 0.000 1.309 145 C CA 1.006 60.017 59.018 -0.012 0.000 1.735 145 C CB -0.708 27.016 27.740 -0.027 0.000 1.992 145 C HN 0.492 nan 8.230 nan 0.000 0.493 146 K N 1.099 121.506 120.400 0.011 0.000 2.057 146 K HA -0.087 4.237 4.320 0.006 0.000 0.206 146 K C 1.377 177.991 176.600 0.024 0.000 1.050 146 K CA 1.446 57.751 56.287 0.031 0.000 0.935 146 K CB -0.657 31.854 32.500 0.017 0.000 0.715 146 K HN 0.456 nan 8.250 nan 0.000 0.439 147 D N -0.014 120.392 120.400 0.010 0.000 2.264 147 D HA -0.042 4.602 4.640 0.006 0.000 0.208 147 D C 1.488 177.790 176.300 0.004 0.000 0.966 147 D CA 0.761 54.764 54.000 0.007 0.000 0.864 147 D CB 0.121 40.922 40.800 0.002 0.000 0.933 147 D HN 0.043 nan 8.370 nan 0.000 0.499 148 S N 0.078 115.778 115.700 -0.000 0.000 2.486 148 S HA 0.019 4.493 4.470 0.006 0.000 0.220 148 S C 0.813 175.390 174.600 -0.037 0.000 1.011 148 S CA -0.186 58.003 58.200 -0.019 0.000 0.921 148 S CB 0.181 63.363 63.200 -0.031 0.000 0.785 148 S HN 0.296 nan 8.310 nan 0.000 0.517 149 Q N 1.467 121.254 119.800 -0.022 0.000 2.354 149 Q HA -0.003 4.341 4.340 0.006 0.000 0.310 149 Q C 1.264 177.243 176.000 -0.035 0.000 1.104 149 Q CA 0.927 56.708 55.803 -0.037 0.000 0.968 149 Q CB 0.224 28.994 28.738 0.053 0.000 1.251 149 Q HN 0.511 nan 8.270 nan 0.000 0.411 150 T N -3.075 111.444 114.554 -0.059 0.000 3.000 150 T HA 0.002 4.355 4.350 0.006 0.000 0.248 150 T C 0.149 174.842 174.700 -0.012 0.000 1.034 150 T CA 0.017 62.095 62.100 -0.036 0.000 1.060 150 T CB 0.384 69.222 68.868 -0.050 0.000 0.983 150 T HN 0.484 nan 8.240 nan 0.000 0.482 151 D N 2.326 122.724 120.400 -0.004 0.000 2.280 151 D HA 0.372 5.015 4.640 0.006 0.000 0.236 151 D C -2.081 174.265 176.300 0.078 0.000 1.082 151 D CA -2.698 51.326 54.000 0.040 0.000 0.834 151 D CB 2.148 42.984 40.800 0.060 0.000 1.100 151 D HN -0.076 nan 8.370 nan 0.000 0.486 152 P HA -0.010 nan 4.420 nan 0.000 0.223 152 P C 0.117 177.469 177.300 0.085 0.000 1.151 152 P CA 0.695 63.834 63.100 0.067 0.000 0.787 152 P CB 0.377 32.103 31.700 0.044 0.000 0.788 153 D N -1.862 118.595 120.400 0.095 0.000 2.328 153 D HA 0.029 4.672 4.640 0.006 0.000 0.221 153 D C 0.185 176.554 176.300 0.116 0.000 1.072 153 D CA -0.073 53.979 54.000 0.086 0.000 0.850 153 D CB -0.467 40.373 40.800 0.066 0.000 0.922 153 D HN 0.148 nan 8.370 nan 0.000 0.516 154 F N 1.923 121.880 119.950 0.011 0.000 2.504 154 F HA 0.081 4.612 4.527 0.006 0.000 0.369 154 F C 0.242 176.049 175.800 0.012 0.000 1.082 154 F CA -0.979 57.028 58.000 0.011 0.000 1.216 154 F CB 0.311 39.313 39.000 0.004 0.000 1.108 154 F HN -0.094 nan 8.300 nan 0.000 0.554 155 C N 7.330 126.316 119.300 -0.523 0.000 2.350 155 C HA 0.497 4.960 4.460 0.006 0.000 0.348 155 C C 0.040 174.789 174.990 -0.402 0.000 1.260 155 C CA -1.063 57.750 59.018 -0.342 0.000 1.966 155 C CB 0.247 27.843 27.740 -0.240 0.000 2.380 155 C HN 0.458 nan 8.230 nan 0.000 0.535 156 I N 3.840 124.315 120.570 -0.157 0.000 2.359 156 I HA 0.239 4.413 4.170 0.006 0.000 0.284 156 I C -0.182 175.906 176.117 -0.047 0.000 1.018 156 I CA -0.024 61.223 61.300 -0.088 0.000 1.173 156 I CB 1.159 39.143 38.000 -0.026 0.000 1.326 156 I HN 0.394 nan 8.210 nan 0.000 0.462 157 V N 6.006 125.898 119.914 -0.036 0.000 2.383 157 V HA 0.466 4.590 4.120 0.006 0.000 0.275 157 V C 0.751 176.872 176.094 0.046 0.000 1.036 157 V CA -0.673 61.629 62.300 0.002 0.000 0.889 157 V CB 1.384 33.207 31.823 0.000 0.000 0.985 157 V HN 0.800 nan 8.190 nan 0.000 0.459 158 A N 5.936 128.806 122.820 0.082 0.000 2.269 158 A HA 0.563 4.887 4.320 0.006 0.000 0.302 158 A C 0.284 177.939 177.584 0.119 0.000 1.266 158 A CA -0.487 51.655 52.037 0.174 0.000 0.894 158 A CB 0.116 19.290 19.000 0.291 0.000 1.147 158 A HN 0.856 nan 8.150 nan 0.000 0.537 159 R N 3.174 123.721 120.500 0.078 0.000 2.221 159 R HA 0.486 4.830 4.340 0.006 0.000 0.327 159 R C -1.363 174.916 176.300 -0.034 0.000 1.033 159 R CA -0.281 55.819 56.100 -0.000 0.000 0.887 159 R CB 0.739 31.043 30.300 0.006 0.000 1.057 159 R HN 0.427 nan 8.270 nan 0.000 0.455 160 V N 5.101 124.990 119.914 -0.042 0.000 2.383 160 V HA 0.148 4.272 4.120 0.006 0.000 0.275 160 V C 0.550 176.613 176.094 -0.052 0.000 1.036 160 V CA -0.372 61.898 62.300 -0.051 0.000 0.889 160 V CB 1.525 33.245 31.823 -0.172 0.000 0.985 160 V HN 0.867 nan 8.190 nan 0.000 0.459 161 E N 2.967 123.150 120.200 -0.028 0.000 2.474 161 E HA 0.143 4.497 4.350 0.006 0.000 0.195 161 E C 1.984 178.612 176.600 0.046 0.000 1.039 161 E CA 0.639 57.049 56.400 0.016 0.000 0.881 161 E CB 0.584 30.291 29.700 0.012 0.000 0.970 161 E HN 0.805 nan 8.360 nan 0.000 0.486 162 A N 1.168 124.012 122.820 0.039 0.000 1.896 162 A HA -0.239 4.085 4.320 0.006 0.000 0.220 162 A C 1.785 179.405 177.584 0.060 0.000 1.206 162 A CA 1.586 53.725 52.037 0.170 0.000 0.647 162 A CB -0.866 18.077 19.000 -0.095 0.000 0.828 162 A HN 0.176 nan 8.150 nan 0.000 0.455 163 F N -0.374 119.590 119.950 0.023 0.000 2.269 163 F HA -0.044 4.487 4.527 0.006 0.000 0.301 163 F C 2.101 177.839 175.800 -0.104 0.000 1.082 163 F CA 0.676 58.652 58.000 -0.039 0.000 1.360 163 F CB -0.480 38.488 39.000 -0.054 0.000 1.041 163 F HN 0.158 nan 8.300 nan 0.000 0.512 164 I N -0.931 119.681 120.570 0.070 0.000 2.584 164 I HA -0.097 4.076 4.170 0.006 0.000 0.255 164 I C 2.408 178.454 176.117 -0.118 0.000 1.145 164 I CA 0.857 62.138 61.300 -0.032 0.000 1.462 164 I CB -0.619 37.369 38.000 -0.019 0.000 1.102 164 I HN 0.008 nan 8.210 nan 0.000 0.433 165 A N 0.649 123.359 122.820 -0.185 0.000 2.119 165 A HA 0.174 4.498 4.320 0.006 0.000 0.217 165 A C 1.810 178.926 177.584 -0.779 0.000 1.153 165 A CA 1.066 52.853 52.037 -0.417 0.000 0.692 165 A CB -0.659 18.116 19.000 -0.374 0.000 0.799 165 A HN 0.582 nan 8.150 nan 0.000 0.458 166 G N -2.750 105.717 108.800 -0.554 0.000 2.164 166 G HA2 -0.234 3.730 3.960 0.006 0.000 0.212 166 G HA3 -0.234 3.730 3.960 0.006 0.000 0.212 166 G C -0.112 174.513 174.900 -0.458 0.000 1.031 166 G CA -0.032 44.786 45.100 -0.470 0.000 0.730 166 G HN 0.492 nan 8.290 nan 0.000 0.501 167 W N -0.640 120.691 121.300 0.052 0.000 2.568 167 W HA 0.675 5.339 4.660 0.006 0.000 0.396 167 W C 1.186 177.756 176.519 0.085 0.000 1.554 167 W CA -0.684 56.674 57.345 0.021 0.000 1.605 167 W CB 0.660 30.087 29.460 -0.056 0.000 1.543 167 W HN 0.346 nan 8.180 nan 0.000 0.692 168 G N -0.124 108.884 108.800 0.347 0.000 2.531 168 G HA2 0.266 4.230 3.960 0.006 0.000 0.281 168 G HA3 0.266 4.230 3.960 0.006 0.000 0.281 168 G C -0.158 174.888 174.900 0.243 0.000 1.382 168 G CA -0.559 44.723 45.100 0.304 0.000 1.045 168 G HN 0.491 nan 8.290 nan 0.000 0.533 169 L N -0.867 120.582 121.223 0.377 0.000 2.179 169 L HA 0.115 4.459 4.340 0.006 0.000 0.208 169 L C 1.990 178.934 176.870 0.123 0.000 1.096 169 L CA 1.665 56.724 54.840 0.365 0.000 0.779 169 L CB -0.406 41.934 42.059 0.469 0.000 0.922 169 L HN 0.446 nan 8.230 nan 0.000 0.443 170 D N -0.209 120.253 120.400 0.102 0.000 2.218 170 D HA -0.167 4.477 4.640 0.006 0.000 0.204 170 D C 1.762 178.053 176.300 -0.015 0.000 0.976 170 D CA 0.929 54.959 54.000 0.049 0.000 0.853 170 D CB 0.240 41.064 40.800 0.041 0.000 0.939 170 D HN 0.443 nan 8.370 nan 0.000 0.481 171 E N 0.339 120.502 120.200 -0.062 0.000 2.190 171 E HA 0.062 4.416 4.350 0.006 0.000 0.191 171 E C 2.020 178.494 176.600 -0.211 0.000 0.978 171 E CA 0.191 56.508 56.400 -0.139 0.000 0.839 171 E CB 0.030 29.649 29.700 -0.135 0.000 0.787 171 E HN 0.138 nan 8.360 nan 0.000 0.473 172 A N 0.819 123.429 122.820 -0.351 0.000 1.969 172 A HA -0.129 4.195 4.320 0.006 0.000 0.218 172 A C 2.132 179.621 177.584 -0.159 0.000 1.169 172 A CA 0.949 52.681 52.037 -0.509 0.000 0.635 172 A CB -0.310 17.993 19.000 -1.161 0.000 0.810 172 A HN 0.214 nan 8.150 nan 0.000 0.445 173 L N -0.870 120.423 121.223 0.116 0.000 2.162 173 L HA 0.058 4.402 4.340 0.006 0.000 0.205 173 L C 2.141 179.095 176.870 0.140 0.000 1.086 173 L CA 1.581 56.626 54.840 0.342 0.000 0.778 173 L CB -0.404 41.821 42.059 0.277 0.000 0.928 173 L HN 0.151 nan 8.230 nan 0.000 0.446 174 K N -0.330 120.069 120.400 -0.003 0.000 2.026 174 K HA -0.116 4.208 4.320 0.006 0.000 0.208 174 K C 2.189 178.679 176.600 -0.183 0.000 1.048 174 K CA 1.039 57.285 56.287 -0.068 0.000 0.929 174 K CB 0.026 32.466 32.500 -0.099 0.000 0.713 174 K HN 0.255 nan 8.250 nan 0.000 0.439 175 R N 0.204 120.513 120.500 -0.318 0.000 2.055 175 R HA -0.001 4.343 4.340 0.006 0.000 0.228 175 R C 2.367 178.124 176.300 -0.906 0.000 1.143 175 R CA 1.261 56.908 56.100 -0.756 0.000 0.945 175 R CB -1.316 28.616 30.300 -0.613 0.000 0.841 175 R HN 0.188 nan 8.270 nan 0.000 0.429 176 A N 1.959 124.525 122.820 -0.422 0.000 1.903 176 A HA -0.244 4.080 4.320 0.006 0.000 0.219 176 A C 2.137 179.789 177.584 0.113 0.000 1.191 176 A CA 2.000 53.918 52.037 -0.197 0.000 0.638 176 A CB -0.533 18.338 19.000 -0.215 0.000 0.823 176 A HN 0.471 nan 8.150 nan 0.000 0.451 177 E N -0.573 119.802 120.200 0.292 0.000 2.072 177 E HA -0.072 4.282 4.350 0.006 0.000 0.191 177 E C 2.373 179.060 176.600 0.145 0.000 0.985 177 E CA 0.847 57.463 56.400 0.360 0.000 0.801 177 E CB -0.297 29.536 29.700 0.221 0.000 0.750 177 E HN 0.642 nan 8.360 nan 0.000 0.452 178 A N 1.030 123.838 122.820 -0.020 0.000 1.877 178 A HA -0.189 4.135 4.320 0.006 0.000 0.216 178 A C 1.859 179.546 177.584 0.170 0.000 1.186 178 A CA 1.330 53.372 52.037 0.008 0.000 0.620 178 A CB -0.814 18.138 19.000 -0.081 0.000 0.822 178 A HN 0.247 nan 8.150 nan 0.000 0.443 179 Y N -0.289 120.103 120.300 0.154 0.000 2.333 179 Y HA -0.093 4.461 4.550 0.006 0.000 0.290 179 Y C 2.380 178.361 175.900 0.135 0.000 1.144 179 Y CA 1.197 59.388 58.100 0.152 0.000 1.228 179 Y CB -0.821 37.762 38.460 0.206 0.000 0.985 179 Y HN 0.387 nan 8.280 nan 0.000 0.542 180 R N 0.997 121.684 120.500 0.312 0.000 2.090 180 R HA -0.041 4.302 4.340 0.006 0.000 0.228 180 R C 1.568 177.978 176.300 0.184 0.000 1.110 180 R CA 1.346 57.615 56.100 0.283 0.000 0.973 180 R CB -0.434 30.135 30.300 0.449 0.000 0.869 180 R HN 0.159 nan 8.270 nan 0.000 0.440 181 N N 0.446 119.238 118.700 0.154 0.000 2.331 181 N HA -0.056 4.688 4.740 0.006 0.000 0.180 181 N C 1.348 176.909 175.510 0.084 0.000 1.019 181 N CA 1.263 54.370 53.050 0.094 0.000 0.881 181 N CB -0.167 38.361 38.487 0.069 0.000 0.972 181 N HN 0.348 nan 8.380 nan 0.000 0.435 182 A N -0.113 122.773 122.820 0.110 0.000 1.969 182 A HA 0.233 4.557 4.320 0.006 0.000 0.218 182 A C 1.756 179.370 177.584 0.051 0.000 1.169 182 A CA 1.900 53.982 52.037 0.076 0.000 0.635 182 A CB -0.224 18.831 19.000 0.093 0.000 0.810 182 A HN 0.380 nan 8.150 nan 0.000 0.445 183 G N -2.953 105.889 108.800 0.070 0.000 3.246 183 G HA2 0.330 4.294 3.960 0.006 0.000 0.218 183 G HA3 0.330 4.294 3.960 0.006 0.000 0.218 183 G C 0.471 175.407 174.900 0.060 0.000 0.978 183 G CA 0.080 45.211 45.100 0.052 0.000 0.825 183 G HN 1.389 nan 8.290 nan 0.000 0.546 184 A N 0.881 123.748 122.820 0.078 0.000 2.616 184 A HA 0.323 4.646 4.320 0.006 0.000 0.234 184 A C 1.107 178.738 177.584 0.078 0.000 1.024 184 A CA 1.357 53.441 52.037 0.078 0.000 0.758 184 A CB 0.143 19.226 19.000 0.138 0.000 0.939 184 A HN 0.287 nan 8.150 nan 0.000 0.510 185 D N 0.568 120.995 120.400 0.043 0.000 2.333 185 D HA 0.336 4.979 4.640 0.006 0.000 0.208 185 D C 0.659 176.986 176.300 0.045 0.000 0.984 185 D CA 1.585 55.606 54.000 0.035 0.000 0.873 185 D CB 0.328 41.124 40.800 -0.007 0.000 0.935 185 D HN 0.792 nan 8.370 nan 0.000 0.521 186 A N 0.156 123.002 122.820 0.044 0.000 2.586 186 A HA 0.551 4.874 4.320 0.006 0.000 0.290 186 A C -1.795 175.799 177.584 0.016 0.000 1.086 186 A CA -0.565 51.491 52.037 0.032 0.000 0.665 186 A CB 1.441 20.431 19.000 -0.016 0.000 1.279 186 A HN -0.052 nan 8.150 nan 0.000 0.423 187 I N 1.122 121.664 120.570 -0.047 0.000 2.466 187 I HA 0.360 4.534 4.170 0.006 0.000 0.289 187 I C -0.860 175.152 176.117 -0.174 0.000 1.026 187 I CA -0.276 60.951 61.300 -0.121 0.000 1.078 187 I CB 1.417 39.237 38.000 -0.301 0.000 1.249 187 I HN 0.659 nan 8.210 nan 0.000 0.429 188 L N 7.346 128.482 121.223 -0.145 0.000 2.259 188 L HA 0.400 4.743 4.340 0.006 0.000 0.288 188 L C -0.374 176.386 176.870 -0.184 0.000 1.051 188 L CA -0.550 54.187 54.840 -0.173 0.000 0.824 188 L CB 0.781 42.748 42.059 -0.154 0.000 1.206 188 L HN 0.540 nan 8.230 nan 0.000 0.429 189 M N 5.557 125.022 119.600 -0.224 0.000 2.080 189 M HA 0.283 4.767 4.480 0.006 0.000 0.350 189 M C -0.965 175.341 176.300 0.010 0.000 1.173 189 M CA 0.068 55.229 55.300 -0.231 0.000 1.052 189 M CB 0.300 32.648 32.600 -0.421 0.000 1.577 189 M HN 0.486 nan 8.290 nan 0.000 0.455 190 H N 1.908 120.953 119.070 -0.043 0.000 2.529 190 H HA 0.688 5.248 4.556 0.006 0.000 0.348 190 H C -1.305 174.087 175.328 0.106 0.000 1.152 190 H CA -0.694 55.374 56.048 0.034 0.000 1.202 190 H CB 1.345 31.116 29.762 0.017 0.000 1.562 190 H HN 0.659 nan 8.280 nan 0.000 0.515 191 S N 2.776 118.437 115.700 -0.065 0.000 2.677 191 S HA 0.178 4.651 4.470 0.006 0.000 0.283 191 S C 0.010 174.479 174.600 -0.218 0.000 1.159 191 S CA -0.835 57.280 58.200 -0.141 0.000 1.001 191 S CB 1.212 64.337 63.200 -0.126 0.000 1.032 191 S HN 0.779 nan 8.310 nan 0.000 0.487 192 K N 2.346 122.612 120.400 -0.222 0.000 2.487 192 K HA 0.139 4.463 4.320 0.006 0.000 0.192 192 K C 0.437 177.027 176.600 -0.017 0.000 1.027 192 K CA 0.217 56.425 56.287 -0.132 0.000 1.054 192 K CB 0.146 32.578 32.500 -0.115 0.000 0.824 192 K HN 0.442 nan 8.250 nan 0.000 0.510 193 K N 0.145 120.535 120.400 -0.016 0.000 2.180 193 K HA 0.098 4.422 4.320 0.006 0.000 0.251 193 K C 0.721 177.390 176.600 0.115 0.000 1.014 193 K CA -0.079 56.209 56.287 0.001 0.000 0.913 193 K CB 0.929 33.380 32.500 -0.082 0.000 1.008 193 K HN -0.023 nan 8.250 nan 0.000 0.490 194 A N 1.825 124.700 122.820 0.092 0.000 2.337 194 A HA 0.004 4.328 4.320 0.006 0.000 0.227 194 A C -0.073 177.603 177.584 0.153 0.000 1.259 194 A CA 0.257 52.380 52.037 0.143 0.000 0.870 194 A CB -0.294 18.754 19.000 0.080 0.000 0.927 194 A HN 0.784 nan 8.150 nan 0.000 0.497 195 D N -1.626 118.828 120.400 0.090 0.000 2.552 195 D HA 0.281 4.925 4.640 0.006 0.000 0.239 195 D C -2.965 173.210 176.300 -0.208 0.000 1.139 195 D CA -1.366 52.647 54.000 0.022 0.000 0.914 195 D CB 1.689 42.475 40.800 -0.024 0.000 1.461 195 D HN -0.059 nan 8.370 nan 0.000 0.462 196 P HA -0.036 nan 4.420 nan 0.000 0.256 196 P C 1.313 178.466 177.300 -0.245 0.000 1.384 196 P CA 0.139 62.969 63.100 -0.450 0.000 0.879 196 P CB 0.217 31.850 31.700 -0.112 0.000 1.403 197 S N 0.529 116.119 115.700 -0.183 0.000 2.369 197 S HA -0.266 4.207 4.470 0.006 0.000 0.225 197 S C 1.760 176.242 174.600 -0.197 0.000 1.043 197 S CA 1.648 59.764 58.200 -0.140 0.000 1.074 197 S CB -1.478 61.646 63.200 -0.127 0.000 0.962 197 S HN 0.062 nan 8.310 nan 0.000 0.433 198 D N 1.482 121.682 120.400 -0.334 0.000 2.133 198 D HA -0.105 4.538 4.640 0.006 0.000 0.192 198 D C 2.121 178.264 176.300 -0.262 0.000 1.001 198 D CA 1.687 55.361 54.000 -0.544 0.000 0.844 198 D CB -0.279 40.017 40.800 -0.841 0.000 0.944 198 D HN 0.388 nan 8.370 nan 0.000 0.447 199 I N 1.333 121.792 120.570 -0.186 0.000 2.226 199 I HA -0.202 3.971 4.170 0.006 0.000 0.245 199 I C 2.242 178.398 176.117 0.064 0.000 1.100 199 I CA 1.141 62.434 61.300 -0.011 0.000 1.374 199 I CB -1.155 36.801 38.000 -0.073 0.000 1.057 199 I HN 0.104 nan 8.210 nan 0.000 0.413 200 E N 1.112 121.308 120.200 -0.008 0.000 2.072 200 E HA -0.142 4.212 4.350 0.006 0.000 0.191 200 E C 2.388 179.015 176.600 0.045 0.000 0.985 200 E CA 1.345 57.753 56.400 0.013 0.000 0.801 200 E CB -0.171 29.538 29.700 0.016 0.000 0.750 200 E HN 0.489 nan 8.360 nan 0.000 0.452 201 A N 1.169 124.014 122.820 0.042 0.000 1.858 201 A HA -0.205 4.119 4.320 0.006 0.000 0.216 201 A C 2.035 179.712 177.584 0.156 0.000 1.190 201 A CA 1.299 53.384 52.037 0.080 0.000 0.617 201 A CB -0.818 18.219 19.000 0.061 0.000 0.827 201 A HN 0.341 nan 8.150 nan 0.000 0.443 202 F N 0.010 120.038 119.950 0.131 0.000 2.134 202 F HA -0.180 4.351 4.527 0.006 0.000 0.299 202 F C 2.195 178.092 175.800 0.161 0.000 1.097 202 F CA 1.861 59.976 58.000 0.192 0.000 1.264 202 F CB -0.170 38.973 39.000 0.239 0.000 1.001 202 F HN 0.087 nan 8.300 nan 0.000 0.479 203 M N -0.001 119.633 119.600 0.055 0.000 2.159 203 M HA -0.173 4.311 4.480 0.006 0.000 0.263 203 M C 2.091 178.374 176.300 -0.028 0.000 1.063 203 M CA 1.451 56.756 55.300 0.008 0.000 1.110 203 M CB -1.132 31.515 32.600 0.078 0.000 1.374 203 M HN 0.039 nan 8.290 nan 0.000 0.411 204 K N 0.387 120.778 120.400 -0.016 0.000 2.026 204 K HA 0.006 4.330 4.320 0.006 0.000 0.208 204 K C 2.047 178.619 176.600 -0.048 0.000 1.048 204 K CA 1.722 58.000 56.287 -0.015 0.000 0.929 204 K CB -0.556 31.948 32.500 0.006 0.000 0.713 204 K HN 0.289 nan 8.250 nan 0.000 0.439 205 A N 0.241 123.016 122.820 -0.076 0.000 1.855 205 A HA -0.193 4.131 4.320 0.006 0.000 0.215 205 A C 2.107 179.610 177.584 -0.135 0.000 1.191 205 A CA 1.427 53.409 52.037 -0.091 0.000 0.613 205 A CB -1.255 17.714 19.000 -0.051 0.000 0.829 205 A HN 0.651 nan 8.150 nan 0.000 0.442 206 W N 0.389 121.333 121.300 -0.593 0.000 2.275 206 W HA -0.369 4.295 4.660 0.007 0.000 0.321 206 W C 0.711 177.081 176.519 -0.248 0.000 1.269 206 W CA 2.293 59.300 57.345 -0.563 0.000 1.274 206 W CB -0.195 28.790 29.460 -0.791 0.000 1.141 206 W HN 0.592 nan 8.180 nan 0.000 0.493 207 N N 0.706 119.273 118.700 -0.222 0.000 2.816 207 N HA -0.293 4.450 4.740 0.006 0.000 0.247 207 N C -0.205 175.068 175.510 -0.395 0.000 1.100 207 N CA 1.248 54.133 53.050 -0.275 0.000 0.687 207 N CB -2.071 36.252 38.487 -0.272 0.000 1.003 207 N HN 0.366 nan 8.380 nan 0.000 0.554 208 N N -0.320 118.192 118.700 -0.314 0.000 2.707 208 N HA -0.244 4.499 4.740 0.006 0.000 0.253 208 N C 0.136 175.393 175.510 -0.423 0.000 0.998 208 N CA 1.581 54.505 53.050 -0.210 0.000 0.751 208 N CB -0.659 37.780 38.487 -0.080 0.000 0.920 208 N HN 0.810 nan 8.380 nan 0.000 0.539 209 Q N -1.035 118.095 119.800 -1.117 0.000 2.451 209 Q HA 0.217 4.560 4.340 0.006 0.000 0.206 209 Q C 1.108 177.004 176.000 -0.173 0.000 0.947 209 Q CA 0.786 56.050 55.803 -0.898 0.000 0.937 209 Q CB 0.582 28.357 28.738 -1.605 0.000 1.025 209 Q HN 0.576 nan 8.270 nan 0.000 0.511 210 G N 0.668 109.694 108.800 0.378 0.000 2.387 210 G HA2 0.297 4.261 3.960 0.006 0.000 0.294 210 G HA3 0.297 4.261 3.960 0.006 0.000 0.294 210 G C -3.227 171.967 174.900 0.491 0.000 1.509 210 G CA -1.117 44.289 45.100 0.511 0.000 0.806 210 G HN -0.263 nan 8.290 nan 0.000 0.546 211 P HA 0.419 nan 4.420 nan 0.000 0.269 211 P C -0.433 176.920 177.300 0.088 0.000 1.209 211 P CA -0.298 62.885 63.100 0.138 0.000 0.776 211 P CB 1.284 33.021 31.700 0.061 0.000 0.876 212 V N 3.333 123.264 119.914 0.028 0.000 2.604 212 V HA 0.409 4.533 4.120 0.006 0.000 0.305 212 V C -0.043 175.983 176.094 -0.114 0.000 1.043 212 V CA -0.588 61.678 62.300 -0.056 0.000 0.888 212 V CB 2.235 34.049 31.823 -0.014 0.000 0.995 212 V HN 0.208 nan 8.190 nan 0.000 0.429 213 V N 5.660 125.475 119.914 -0.165 0.000 2.604 213 V HA 0.647 4.771 4.120 0.006 0.000 0.305 213 V C -0.289 175.653 176.094 -0.254 0.000 1.043 213 V CA -0.539 61.621 62.300 -0.234 0.000 0.888 213 V CB 1.804 33.473 31.823 -0.257 0.000 0.995 213 V HN 0.838 nan 8.190 nan 0.000 0.429 214 I N 1.134 121.515 120.570 -0.316 0.000 3.042 214 I HA 0.834 5.007 4.170 0.006 0.000 0.310 214 I C -1.098 174.798 176.117 -0.369 0.000 1.117 214 I CA -1.141 60.002 61.300 -0.262 0.000 1.003 214 I CB 2.572 40.452 38.000 -0.200 0.000 1.228 214 I HN 0.251 nan 8.210 nan 0.000 0.443 215 V N 3.659 123.413 119.914 -0.267 0.000 2.289 215 V HA 0.336 4.460 4.120 0.006 0.000 0.272 215 V C -1.946 173.988 176.094 -0.267 0.000 1.026 215 V CA -0.925 61.174 62.300 -0.335 0.000 0.807 215 V CB 0.941 32.467 31.823 -0.495 0.000 1.044 215 V HN 0.680 nan 8.190 nan 0.000 0.443 216 P HA 0.071 nan 4.420 nan 0.000 0.258 216 P C 1.105 178.212 177.300 -0.322 0.000 1.559 216 P CA 0.089 62.721 63.100 -0.780 0.000 0.855 216 P CB 0.142 31.623 31.700 -0.365 0.000 1.594 217 T N 0.111 114.614 114.554 -0.086 0.000 2.720 217 T HA -0.126 4.227 4.350 0.006 0.000 0.268 217 T C 1.706 176.512 174.700 0.177 0.000 1.037 217 T CA 1.351 63.526 62.100 0.125 0.000 1.144 217 T CB -0.062 68.882 68.868 0.128 0.000 0.864 217 T HN 0.286 nan 8.240 nan 0.000 0.444 218 K N 1.030 121.497 120.400 0.112 0.000 2.128 218 K HA 0.044 4.367 4.320 0.006 0.000 0.202 218 K C 1.055 177.816 176.600 0.268 0.000 1.050 218 K CA 0.673 57.095 56.287 0.226 0.000 0.966 218 K CB -0.162 32.465 32.500 0.211 0.000 0.759 218 K HN 0.645 nan 8.250 nan 0.000 0.454 219 Y N 0.162 120.597 120.300 0.224 0.000 2.928 219 Y HA 0.195 4.748 4.550 0.006 0.000 0.390 219 Y C 0.927 176.963 175.900 0.228 0.000 1.101 219 Y CA -1.540 56.654 58.100 0.157 0.000 1.777 219 Y CB -1.233 37.329 38.460 0.170 0.000 1.720 219 Y HN 0.058 nan 8.280 nan 0.000 0.484 220 Y N -0.665 119.717 120.300 0.136 0.000 2.583 220 Y HA 0.246 4.800 4.550 0.007 0.000 0.293 220 Y C 1.236 177.233 175.900 0.162 0.000 1.157 220 Y CA -0.057 58.133 58.100 0.149 0.000 1.315 220 Y CB -0.065 38.457 38.460 0.102 0.000 1.021 220 Y HN 0.132 nan 8.280 nan 0.000 0.536 221 K N 0.281 120.492 120.400 -0.316 0.000 2.314 221 K HA 0.076 4.399 4.320 0.006 0.000 0.198 221 K C 0.319 176.909 176.600 -0.016 0.000 1.045 221 K CA 0.478 56.640 56.287 -0.209 0.000 0.988 221 K CB 0.022 32.333 32.500 -0.315 0.000 0.783 221 K HN 0.143 nan 8.250 nan 0.000 0.484 222 T N 4.242 118.842 114.554 0.076 0.000 2.831 222 T HA 0.045 4.399 4.350 0.006 0.000 0.291 222 T C -2.429 172.275 174.700 0.006 0.000 0.981 222 T CA -0.837 61.298 62.100 0.057 0.000 1.174 222 T CB 0.477 69.467 68.868 0.203 0.000 0.929 222 T HN -0.020 nan 8.240 nan 0.000 0.532 223 P HA 0.075 nan 4.420 nan 0.000 0.265 223 P C 1.039 178.304 177.300 -0.058 0.000 1.187 223 P CA -0.055 63.033 63.100 -0.020 0.000 0.766 223 P CB 0.403 32.076 31.700 -0.044 0.000 0.820 224 T N 0.115 114.756 114.554 0.145 0.000 2.788 224 T HA -0.147 4.207 4.350 0.006 0.000 0.268 224 T C 1.218 176.054 174.700 0.227 0.000 1.044 224 T CA 1.341 63.643 62.100 0.338 0.000 1.139 224 T CB -0.570 68.575 68.868 0.461 0.000 0.867 224 T HN 0.488 nan 8.240 nan 0.000 0.454 225 D N 0.225 120.710 120.400 0.143 0.000 2.221 225 D HA -0.126 4.517 4.640 0.006 0.000 0.204 225 D C 1.764 178.122 176.300 0.098 0.000 0.982 225 D CA 0.847 54.920 54.000 0.123 0.000 0.857 225 D CB -0.298 40.555 40.800 0.089 0.000 0.934 225 D HN 0.589 nan 8.370 nan 0.000 0.475 226 H N -0.567 118.421 119.070 -0.137 0.000 2.352 226 H HA -0.166 4.394 4.556 0.006 0.000 0.299 226 H C 1.864 177.120 175.328 -0.119 0.000 1.097 226 H CA 1.061 56.988 56.048 -0.202 0.000 1.311 226 H CB 0.064 29.593 29.762 -0.388 0.000 1.377 226 H HN 0.063 nan 8.280 nan 0.000 0.504 227 F N 0.684 120.674 119.950 0.066 0.000 2.186 227 F HA -0.048 4.483 4.527 0.006 0.000 0.299 227 F C 2.834 178.626 175.800 -0.013 0.000 1.090 227 F CA 0.785 58.774 58.000 -0.018 0.000 1.307 227 F CB -0.611 38.417 39.000 0.046 0.000 1.019 227 F HN 0.033 nan 8.300 nan 0.000 0.489 228 R N 0.266 120.885 120.500 0.199 0.000 2.092 228 R HA -0.140 4.204 4.340 0.006 0.000 0.231 228 R C 1.825 178.174 176.300 0.081 0.000 1.119 228 R CA 1.495 57.666 56.100 0.119 0.000 0.970 228 R CB -0.435 29.938 30.300 0.121 0.000 0.864 228 R HN 0.205 nan 8.270 nan 0.000 0.440 229 D N 0.625 121.070 120.400 0.074 0.000 2.088 229 D HA -0.191 4.453 4.640 0.006 0.000 0.191 229 D C 1.827 178.150 176.300 0.039 0.000 0.992 229 D CA 1.519 55.554 54.000 0.058 0.000 0.831 229 D CB -0.249 40.600 40.800 0.082 0.000 0.973 229 D HN 0.177 nan 8.370 nan 0.000 0.447 230 M N -0.619 118.987 119.600 0.009 0.000 2.530 230 M HA -0.025 4.458 4.480 0.006 0.000 0.261 230 M C 1.247 177.575 176.300 0.046 0.000 1.067 230 M CA 1.360 56.666 55.300 0.010 0.000 1.071 230 M CB -0.129 32.454 32.600 -0.028 0.000 1.405 230 M HN 0.224 nan 8.290 nan 0.000 0.478 231 G N 0.371 109.203 108.800 0.053 0.000 2.131 231 G HA2 -0.189 3.774 3.960 0.006 0.000 0.223 231 G HA3 -0.189 3.774 3.960 0.006 0.000 0.223 231 G C 0.024 174.957 174.900 0.055 0.000 0.990 231 G CA -0.216 44.917 45.100 0.055 0.000 0.671 231 G HN 0.301 nan 8.290 nan 0.000 0.521 232 V N 0.998 120.943 119.914 0.052 0.000 2.599 232 V HA 0.336 4.459 4.120 0.006 0.000 0.300 232 V C 1.745 177.810 176.094 -0.048 0.000 1.034 232 V CA 1.321 63.626 62.300 0.007 0.000 1.115 232 V CB 1.468 33.283 31.823 -0.014 0.000 0.934 232 V HN 0.506 nan 8.190 nan 0.000 0.485 233 S N 4.191 119.849 115.700 -0.069 0.000 2.425 233 S HA 0.199 4.673 4.470 0.006 0.000 0.225 233 S C 0.486 174.969 174.600 -0.195 0.000 1.024 233 S CA 0.520 58.661 58.200 -0.098 0.000 0.951 233 S CB -0.028 63.141 63.200 -0.051 0.000 0.796 233 S HN 0.706 nan 8.310 nan 0.000 0.498 234 M N 1.184 120.632 119.600 -0.254 0.000 2.413 234 M HA 0.453 4.936 4.480 0.006 0.000 0.287 234 M C -2.305 173.720 176.300 -0.459 0.000 1.186 234 M CA -0.526 54.555 55.300 -0.364 0.000 0.927 234 M CB 2.072 34.507 32.600 -0.276 0.000 1.715 234 M HN -0.127 nan 8.290 nan 0.000 0.478 235 V N 5.254 124.802 119.914 -0.611 0.000 2.435 235 V HA 0.530 4.653 4.120 0.006 0.000 0.290 235 V C -0.418 175.205 176.094 -0.785 0.000 1.030 235 V CA -0.516 61.349 62.300 -0.725 0.000 0.881 235 V CB 1.867 33.191 31.823 -0.831 0.000 0.983 235 V HN 0.741 nan 8.190 nan 0.000 0.445 236 I N 3.942 124.063 120.570 -0.748 0.000 2.330 236 I HA 0.312 4.485 4.170 0.006 0.000 0.289 236 I C -0.686 175.151 176.117 -0.468 0.000 1.001 236 I CA -0.170 60.711 61.300 -0.700 0.000 1.193 236 I CB 1.225 38.648 38.000 -0.961 0.000 1.345 236 I HN 0.642 nan 8.210 nan 0.000 0.461 237 W N 5.954 127.171 121.300 -0.138 0.000 2.422 237 W HA 0.389 5.052 4.660 0.006 0.000 0.349 237 W C 1.150 177.719 176.519 0.084 0.000 1.062 237 W CA -0.755 56.564 57.345 -0.043 0.000 1.497 237 W CB 0.938 30.333 29.460 -0.110 0.000 1.407 237 W HN 0.631 nan 8.180 nan 0.000 0.393 238 A N 3.062 126.067 122.820 0.309 0.000 1.968 238 A HA -0.206 4.117 4.320 0.006 0.000 0.217 238 A C 1.422 179.206 177.584 0.333 0.000 1.169 238 A CA 1.909 54.119 52.037 0.289 0.000 0.638 238 A CB -0.213 18.863 19.000 0.128 0.000 0.812 238 A HN 0.716 nan 8.150 nan 0.000 0.446 239 N N -3.049 115.742 118.700 0.151 0.000 2.073 239 N HA 0.071 4.814 4.740 0.006 0.000 0.227 239 N C 0.262 175.695 175.510 -0.128 0.000 1.367 239 N CA 0.197 53.249 53.050 0.004 0.000 0.775 239 N CB -0.892 37.557 38.487 -0.064 0.000 1.234 239 N HN 0.373 nan 8.380 nan 0.000 0.512 240 H N 0.057 119.166 119.070 0.066 0.000 2.423 240 H HA 0.157 4.717 4.556 0.006 0.000 0.297 240 H C 1.356 176.702 175.328 0.030 0.000 1.075 240 H CA 1.373 57.430 56.048 0.015 0.000 1.342 240 H CB 0.002 29.745 29.762 -0.031 0.000 1.395 240 H HN 0.237 nan 8.280 nan 0.000 0.530 241 N N 0.281 119.087 118.700 0.176 0.000 2.188 241 N HA -0.102 4.642 4.740 0.006 0.000 0.184 241 N C 1.933 177.549 175.510 0.177 0.000 1.018 241 N CA 0.581 53.731 53.050 0.167 0.000 0.858 241 N CB -0.306 38.285 38.487 0.174 0.000 0.989 241 N HN 0.229 nan 8.380 nan 0.000 0.426 242 L N 1.812 123.113 121.223 0.129 0.000 1.970 242 L HA -0.122 4.222 4.340 0.006 0.000 0.212 242 L C 2.244 179.072 176.870 -0.071 0.000 1.071 242 L CA 1.650 56.427 54.840 -0.105 0.000 0.751 242 L CB -0.419 41.505 42.059 -0.225 0.000 0.889 242 L HN -0.005 nan 8.230 nan 0.000 0.432 243 R N -0.556 119.906 120.500 -0.062 0.000 2.103 243 R HA -0.180 4.164 4.340 0.006 0.000 0.242 243 R C 2.265 178.547 176.300 -0.030 0.000 1.142 243 R CA 1.485 57.546 56.100 -0.064 0.000 0.960 243 R CB -0.774 29.467 30.300 -0.099 0.000 0.858 243 R HN 0.579 nan 8.270 nan 0.000 0.439 244 A N 0.137 122.958 122.820 0.002 0.000 1.902 244 A HA -0.204 4.120 4.320 0.006 0.000 0.217 244 A C 2.187 179.779 177.584 0.012 0.000 1.181 244 A CA 1.861 53.906 52.037 0.013 0.000 0.623 244 A CB -0.730 18.291 19.000 0.034 0.000 0.818 244 A HN 0.330 nan 8.150 nan 0.000 0.443 245 S N -0.557 115.158 115.700 0.025 0.000 2.351 245 S HA -0.158 4.316 4.470 0.006 0.000 0.220 245 S C 1.929 176.526 174.600 -0.004 0.000 1.035 245 S CA 1.779 59.995 58.200 0.026 0.000 1.031 245 S CB -0.614 62.619 63.200 0.056 0.000 0.928 245 S HN 0.325 nan 8.310 nan 0.000 0.433 246 V N 1.674 121.571 119.914 -0.027 0.000 2.370 246 V HA -0.192 3.931 4.120 0.006 0.000 0.252 246 V C 2.626 178.705 176.094 -0.026 0.000 1.068 246 V CA 2.307 64.585 62.300 -0.036 0.000 1.061 246 V CB -1.037 30.755 31.823 -0.053 0.000 0.656 246 V HN 0.521 nan 8.190 nan 0.000 0.455 247 S N 0.089 115.777 115.700 -0.021 0.000 2.355 247 S HA -0.140 4.334 4.470 0.006 0.000 0.222 247 S C 2.222 176.815 174.600 -0.011 0.000 1.031 247 S CA 1.341 59.531 58.200 -0.017 0.000 0.993 247 S CB -0.521 62.670 63.200 -0.015 0.000 0.859 247 S HN 0.674 nan 8.310 nan 0.000 0.453 248 A N 1.303 124.119 122.820 -0.006 0.000 1.933 248 A HA -0.020 4.303 4.320 0.006 0.000 0.218 248 A C 2.082 179.663 177.584 -0.005 0.000 1.175 248 A CA 1.152 53.187 52.037 -0.003 0.000 0.628 248 A CB -0.677 18.324 19.000 0.001 0.000 0.814 248 A HN 0.481 nan 8.150 nan 0.000 0.444 249 I N -0.720 119.845 120.570 -0.008 0.000 2.286 249 I HA -0.275 3.898 4.170 0.006 0.000 0.245 249 I C 2.751 178.860 176.117 -0.014 0.000 1.104 249 I CA 1.338 62.632 61.300 -0.010 0.000 1.397 249 I CB -0.409 37.583 38.000 -0.014 0.000 1.072 249 I HN 0.406 nan 8.210 nan 0.000 0.417 250 Q N 0.334 120.123 119.800 -0.019 0.000 2.124 250 Q HA -0.250 4.094 4.340 0.006 0.000 0.202 250 Q C 2.238 178.231 176.000 -0.012 0.000 0.977 250 Q CA 1.410 57.199 55.803 -0.022 0.000 0.850 250 Q CB -0.145 28.578 28.738 -0.025 0.000 0.901 250 Q HN 0.590 nan 8.270 nan 0.000 0.429 251 Q N -0.335 119.461 119.800 -0.007 0.000 2.046 251 Q HA -0.100 4.244 4.340 0.006 0.000 0.200 251 Q C 2.116 178.121 176.000 0.008 0.000 0.975 251 Q CA 1.602 57.406 55.803 0.001 0.000 0.836 251 Q CB -0.020 28.718 28.738 0.000 0.000 0.896 251 Q HN 0.332 nan 8.270 nan 0.000 0.428 252 T N 0.542 115.099 114.554 0.006 0.000 2.746 252 T HA -0.124 4.229 4.350 0.006 0.000 0.267 252 T C 1.965 176.677 174.700 0.021 0.000 1.039 252 T CA 1.674 63.780 62.100 0.011 0.000 1.142 252 T CB -0.347 68.525 68.868 0.005 0.000 0.866 252 T HN 0.294 nan 8.240 nan 0.000 0.444 253 T N 1.505 116.069 114.554 0.015 0.000 2.708 253 T HA -0.067 4.287 4.350 0.006 0.000 0.266 253 T C 1.984 176.716 174.700 0.053 0.000 1.037 253 T CA 1.241 63.355 62.100 0.023 0.000 1.146 253 T CB -0.157 68.705 68.868 -0.010 0.000 0.865 253 T HN 0.409 nan 8.240 nan 0.000 0.435 254 K N 0.622 121.044 120.400 0.038 0.000 2.057 254 K HA -0.180 4.144 4.320 0.006 0.000 0.207 254 K C 2.456 179.117 176.600 0.102 0.000 1.049 254 K CA 1.429 57.759 56.287 0.071 0.000 0.931 254 K CB -0.111 32.410 32.500 0.036 0.000 0.714 254 K HN 0.106 nan 8.250 nan 0.000 0.440 255 Q N 0.943 120.780 119.800 0.061 0.000 2.124 255 Q HA -0.069 4.275 4.340 0.006 0.000 0.202 255 Q C 1.722 177.753 176.000 0.052 0.000 0.977 255 Q CA 1.647 57.479 55.803 0.048 0.000 0.850 255 Q CB -0.024 28.731 28.738 0.027 0.000 0.901 255 Q HN 0.486 nan 8.270 nan 0.000 0.429 256 I N -0.914 119.696 120.570 0.066 0.000 2.584 256 I HA -0.157 4.017 4.170 0.006 0.000 0.255 256 I C 1.643 177.810 176.117 0.084 0.000 1.145 256 I CA 0.511 61.846 61.300 0.059 0.000 1.462 256 I CB -0.222 37.810 38.000 0.053 0.000 1.102 256 I HN 0.222 nan 8.210 nan 0.000 0.433 257 Y N 2.137 122.434 120.300 -0.005 0.000 2.163 257 Y HA -0.264 4.285 4.550 -0.002 0.000 0.288 257 Y C 2.145 178.042 175.900 -0.004 0.000 1.136 257 Y CA 1.689 59.786 58.100 -0.005 0.000 1.147 257 Y CB -0.204 38.253 38.460 -0.005 0.000 0.987 257 Y HN 0.161 nan 8.280 nan 0.000 0.509 258 D N -0.052 120.362 120.400 0.023 0.000 2.084 258 D HA -0.154 4.490 4.640 0.006 0.000 0.196 258 D C 1.548 177.797 176.300 -0.085 0.000 0.985 258 D CA 1.727 55.693 54.000 -0.057 0.000 0.826 258 D CB -0.351 40.468 40.800 0.031 0.000 0.978 258 D HN 0.436 nan 8.370 nan 0.000 0.456 259 D N 0.460 120.836 120.400 -0.040 0.000 2.317 259 D HA -0.055 4.589 4.640 0.006 0.000 0.211 259 D C 0.443 176.713 176.300 -0.051 0.000 0.966 259 D CA 0.190 54.166 54.000 -0.039 0.000 0.876 259 D CB -0.101 40.689 40.800 -0.016 0.000 0.927 259 D HN 0.266 nan 8.370 nan 0.000 0.519 260 Q N -0.222 119.540 119.800 -0.063 0.000 2.434 260 Q HA -0.188 4.155 4.340 0.006 0.000 0.299 260 Q C -0.360 175.622 176.000 -0.030 0.000 1.286 260 Q CA 0.701 56.470 55.803 -0.057 0.000 0.872 260 Q CB -1.814 26.875 28.738 -0.082 0.000 1.193 260 Q HN 0.211 nan 8.270 nan 0.000 0.466 261 S N -0.984 114.706 115.700 -0.016 0.000 2.587 261 S HA 0.611 5.084 4.470 0.006 0.000 0.269 261 S C -0.380 174.219 174.600 -0.002 0.000 1.154 261 S CA -0.812 57.383 58.200 -0.009 0.000 0.824 261 S CB 1.276 64.469 63.200 -0.012 0.000 1.118 261 S HN 0.271 nan 8.310 nan 0.000 0.462 262 L N 2.787 124.010 121.223 -0.001 0.000 2.808 262 L HA 0.324 4.668 4.340 0.006 0.000 0.246 262 L C 1.322 178.192 176.870 -0.001 0.000 1.153 262 L CA -0.017 54.823 54.840 0.001 0.000 0.956 262 L CB 0.444 42.504 42.059 0.001 0.000 1.270 262 L HN 0.534 nan 8.230 nan 0.000 0.528 263 V N 0.014 119.926 119.914 -0.003 0.000 2.759 263 V HA -0.154 3.970 4.120 0.006 0.000 0.256 263 V C 1.552 177.645 176.094 -0.003 0.000 1.080 263 V CA 1.333 63.631 62.300 -0.003 0.000 1.101 263 V CB -0.453 31.367 31.823 -0.004 0.000 0.698 263 V HN 0.554 nan 8.190 nan 0.000 0.477 264 N N -0.145 118.554 118.700 -0.001 0.000 2.270 264 N HA 0.062 4.806 4.740 0.006 0.000 0.198 264 N C 1.116 176.627 175.510 0.001 0.000 1.117 264 N CA 0.990 54.040 53.050 0.000 0.000 0.845 264 N CB 1.323 39.811 38.487 0.002 0.000 0.980 264 N HN 0.591 nan 8.380 nan 0.000 0.486 265 V N -3.505 116.409 119.914 0.000 0.000 3.408 265 V HA 0.273 4.397 4.120 0.006 0.000 0.263 265 V C 1.753 177.844 176.094 -0.005 0.000 1.503 265 V CA 0.070 62.370 62.300 -0.001 0.000 1.046 265 V CB 0.318 32.143 31.823 0.002 0.000 0.851 265 V HN -0.191 nan 8.190 nan 0.000 0.435 266 E N 1.946 122.142 120.200 -0.006 0.000 2.209 266 E HA -0.205 4.149 4.350 0.006 0.000 0.196 266 E C 1.456 178.049 176.600 -0.012 0.000 0.993 266 E CA 1.978 58.371 56.400 -0.010 0.000 0.819 266 E CB -0.227 29.468 29.700 -0.009 0.000 0.745 266 E HN 0.723 nan 8.360 nan 0.000 0.477 267 D N -1.119 119.276 120.400 -0.009 0.000 2.369 267 D HA 0.036 4.679 4.640 0.006 0.000 0.211 267 D C 1.005 177.300 176.300 -0.009 0.000 1.077 267 D CA 0.103 54.098 54.000 -0.009 0.000 0.842 267 D CB 0.433 41.229 40.800 -0.007 0.000 0.947 267 D HN -0.020 nan 8.370 nan 0.000 0.509 268 K N 0.684 121.079 120.400 -0.009 0.000 2.358 268 K HA 0.212 4.536 4.320 0.006 0.000 0.200 268 K C 0.750 177.344 176.600 -0.010 0.000 1.030 268 K CA -0.072 56.210 56.287 -0.008 0.000 1.097 268 K CB 1.339 33.836 32.500 -0.005 0.000 0.862 268 K HN 0.314 nan 8.250 nan 0.000 0.534 269 I N -2.782 117.780 120.570 -0.014 0.000 2.846 269 I HA 0.372 4.545 4.170 0.006 0.000 0.307 269 I C 0.394 176.496 176.117 -0.025 0.000 1.053 269 I CA -1.132 60.157 61.300 -0.018 0.000 1.050 269 I CB 1.628 39.617 38.000 -0.019 0.000 1.239 269 I HN -0.416 nan 8.210 nan 0.000 0.439 270 V N 3.005 122.901 119.914 -0.030 0.000 3.096 270 V HA 0.126 4.249 4.120 0.006 0.000 0.306 270 V C 0.919 176.977 176.094 -0.060 0.000 1.088 270 V CA 0.438 62.714 62.300 -0.040 0.000 1.129 270 V CB 1.596 33.396 31.823 -0.039 0.000 1.014 270 V HN 1.050 nan 8.190 nan 0.000 0.486 271 S N 3.298 118.955 115.700 -0.073 0.000 2.655 271 S HA 0.251 4.725 4.470 0.006 0.000 0.265 271 S C 0.908 175.401 174.600 -0.178 0.000 1.240 271 S CA -0.175 57.965 58.200 -0.101 0.000 0.986 271 S CB 1.449 64.599 63.200 -0.084 0.000 0.985 271 S HN 0.457 nan 8.310 nan 0.000 0.562 272 V N 1.749 121.522 119.914 -0.235 0.000 2.427 272 V HA -0.132 3.991 4.120 0.006 0.000 0.248 272 V C 2.613 178.255 176.094 -0.754 0.000 1.051 272 V CA 1.896 63.918 62.300 -0.463 0.000 1.048 272 V CB -1.046 30.541 31.823 -0.392 0.000 0.666 272 V HN 0.859 nan 8.190 nan 0.000 0.456 273 K N 0.062 120.210 120.400 -0.420 0.000 2.103 273 K HA -0.255 4.068 4.320 0.006 0.000 0.207 273 K C 2.206 178.694 176.600 -0.187 0.000 1.048 273 K CA 1.751 57.886 56.287 -0.254 0.000 0.930 273 K CB -0.163 32.306 32.500 -0.052 0.000 0.716 273 K HN 0.431 nan 8.250 nan 0.000 0.444 274 E N 1.302 121.404 120.200 -0.163 0.000 2.110 274 E HA -0.166 4.188 4.350 0.006 0.000 0.193 274 E C 1.709 178.247 176.600 -0.102 0.000 0.988 274 E CA 1.080 57.425 56.400 -0.093 0.000 0.804 274 E CB -0.017 29.639 29.700 -0.072 0.000 0.745 274 E HN 0.114 nan 8.360 nan 0.000 0.458 275 I N 0.316 120.762 120.570 -0.207 0.000 2.252 275 I HA -0.194 3.979 4.170 0.006 0.000 0.245 275 I C 1.854 177.956 176.117 -0.023 0.000 1.102 275 I CA 1.043 62.255 61.300 -0.148 0.000 1.385 275 I CB -1.284 36.585 38.000 -0.217 0.000 1.064 275 I HN 0.115 nan 8.210 nan 0.000 0.414 276 F N 1.158 121.114 119.950 0.010 0.000 2.216 276 F HA -0.125 4.405 4.527 0.006 0.000 0.300 276 F C 2.705 178.513 175.800 0.014 0.000 1.085 276 F CA 0.939 58.946 58.000 0.012 0.000 1.326 276 F CB -1.254 37.753 39.000 0.011 0.000 1.027 276 F HN 0.109 nan 8.300 nan 0.000 0.497 277 R N 0.662 121.252 120.500 0.150 0.000 2.066 277 R HA -0.113 4.231 4.340 0.006 0.000 0.232 277 R C 2.165 178.511 176.300 0.078 0.000 1.131 277 R CA 1.129 57.288 56.100 0.098 0.000 0.955 277 R CB -0.514 29.820 30.300 0.056 0.000 0.851 277 R HN 0.283 nan 8.270 nan 0.000 0.432 278 L N 0.662 121.921 121.223 0.060 0.000 2.265 278 L HA -0.159 4.185 4.340 0.006 0.000 0.215 278 L C 2.079 178.988 176.870 0.065 0.000 1.117 278 L CA 1.268 56.138 54.840 0.050 0.000 0.782 278 L CB -0.136 41.941 42.059 0.030 0.000 0.914 278 L HN 0.318 nan 8.230 nan 0.000 0.441 279 Q N -0.612 119.244 119.800 0.093 0.000 2.403 279 Q HA 0.008 4.351 4.340 0.006 0.000 0.203 279 Q C -0.037 176.014 176.000 0.084 0.000 0.932 279 Q CA -0.214 55.646 55.803 0.095 0.000 0.945 279 Q CB 0.423 29.239 28.738 0.130 0.000 1.045 279 Q HN 0.115 nan 8.270 nan 0.000 0.511 280 R N 0.309 120.858 120.500 0.082 0.000 3.531 280 R HA -0.201 4.143 4.340 0.006 0.000 0.280 280 R C 0.176 176.514 176.300 0.063 0.000 1.130 280 R CA 1.009 57.150 56.100 0.068 0.000 0.757 280 R CB -2.489 27.845 30.300 0.057 0.000 1.218 280 R HN 0.464 nan 8.270 nan 0.000 0.454 281 D N -0.278 120.168 120.400 0.078 0.000 2.149 281 D HA -0.152 4.492 4.640 0.006 0.000 0.198 281 D C 1.423 177.737 176.300 0.024 0.000 0.990 281 D CA 1.706 55.730 54.000 0.040 0.000 0.839 281 D CB -0.008 40.816 40.800 0.039 0.000 0.948 281 D HN 0.478 nan 8.370 nan 0.000 0.460 282 D N -0.318 120.107 120.400 0.042 0.000 2.178 282 D HA -0.169 4.475 4.640 0.006 0.000 0.201 282 D C 1.795 178.111 176.300 0.027 0.000 0.980 282 D CA 0.712 54.731 54.000 0.031 0.000 0.842 282 D CB -0.099 40.725 40.800 0.039 0.000 0.948 282 D HN 0.149 nan 8.370 nan 0.000 0.472 283 E N -0.036 120.185 120.200 0.035 0.000 2.153 283 E HA -0.153 4.201 4.350 0.006 0.000 0.194 283 E C 1.959 178.584 176.600 0.041 0.000 0.988 283 E CA 0.446 56.869 56.400 0.038 0.000 0.811 283 E CB -0.185 29.541 29.700 0.043 0.000 0.746 283 E HN 0.326 nan 8.360 nan 0.000 0.466 284 L N 0.042 121.284 121.223 0.033 0.000 2.162 284 L HA -0.046 4.298 4.340 0.006 0.000 0.205 284 L C 2.339 179.224 176.870 0.025 0.000 1.086 284 L CA 0.899 55.759 54.840 0.033 0.000 0.778 284 L CB -0.395 41.674 42.059 0.016 0.000 0.928 284 L HN -0.093 nan 8.230 nan 0.000 0.446 285 V N -0.139 119.779 119.914 0.008 0.000 2.295 285 V HA -0.287 3.837 4.120 0.006 0.000 0.246 285 V C 2.658 178.754 176.094 0.002 0.000 1.049 285 V CA 1.767 64.066 62.300 -0.002 0.000 1.024 285 V CB -0.750 31.067 31.823 -0.010 0.000 0.648 285 V HN 0.506 nan 8.190 nan 0.000 0.447 286 Q N 0.058 119.861 119.800 0.005 0.000 2.112 286 Q HA -0.224 4.120 4.340 0.006 0.000 0.206 286 Q C 2.413 178.404 176.000 -0.016 0.000 0.987 286 Q CA 2.101 57.899 55.803 -0.009 0.000 0.858 286 Q CB -0.694 28.044 28.738 -0.000 0.000 0.905 286 Q HN 0.674 nan 8.270 nan 0.000 0.420 287 A N 1.284 124.129 122.820 0.041 0.000 1.873 287 A HA -0.180 4.144 4.320 0.006 0.000 0.215 287 A C 1.983 179.642 177.584 0.126 0.000 1.186 287 A CA 1.308 53.422 52.037 0.129 0.000 0.616 287 A CB -0.464 18.667 19.000 0.217 0.000 0.823 287 A HN 0.369 nan 8.150 nan 0.000 0.442 288 E N -0.489 119.760 120.200 0.082 0.000 2.160 288 E HA -0.237 4.117 4.350 0.006 0.000 0.195 288 E C 1.562 178.174 176.600 0.020 0.000 0.991 288 E CA 1.221 57.659 56.400 0.064 0.000 0.810 288 E CB -0.173 29.544 29.700 0.029 0.000 0.742 288 E HN 0.690 nan 8.360 nan 0.000 0.466 289 D N 0.520 120.908 120.400 -0.021 0.000 2.084 289 D HA -0.175 4.469 4.640 0.006 0.000 0.194 289 D C 1.886 178.120 176.300 -0.109 0.000 0.990 289 D CA 1.318 55.285 54.000 -0.055 0.000 0.826 289 D CB 0.089 40.853 40.800 -0.059 0.000 0.971 289 D HN -0.050 nan 8.370 nan 0.000 0.453 290 K N -1.499 118.764 120.400 -0.228 0.000 2.296 290 K HA -0.083 4.241 4.320 0.006 0.000 0.200 290 K C 0.820 177.143 176.600 -0.462 0.000 1.048 290 K CA 0.856 56.884 56.287 -0.431 0.000 0.966 290 K CB 0.066 32.138 32.500 -0.713 0.000 0.754 290 K HN 0.249 nan 8.250 nan 0.000 0.466 291 Y N -0.130 120.168 120.300 -0.003 0.000 2.445 291 Y HA 0.266 4.819 4.550 0.006 0.000 0.247 291 Y C -0.259 175.639 175.900 -0.005 0.000 1.129 291 Y CA -0.607 57.491 58.100 -0.004 0.000 1.251 291 Y CB 0.767 39.225 38.460 -0.004 0.000 1.176 291 Y HN -0.121 nan 8.280 nan 0.000 0.522 292 L N 1.958 123.246 121.223 0.107 0.000 2.296 292 L HA 0.460 4.803 4.340 0.006 0.000 0.286 292 L C -1.736 175.154 176.870 0.033 0.000 1.023 292 L CA -2.078 52.800 54.840 0.064 0.000 0.812 292 L CB 0.396 42.481 42.059 0.044 0.000 1.223 292 L HN 0.032 nan 8.230 nan 0.000 0.421 293 P HA 0.000 nan 4.420 nan 0.000 0.216 293 P CA 0.000 63.109 63.100 0.015 0.000 0.800 293 P CB 0.000 31.709 31.700 0.015 0.000 0.726