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 2bfk_1_A DATA FIRST_RESID 33 DATA SEQUENCE TVIKNETGTI SISXQLNKNV WVHTELGSFN XEXAVPSNGL VLNTSKGLVL DATA SEQUENCE VDSSWDDKLT KELIEMVEXK KFQKRXVTDV IITHAHADCI GGIKTLKERX DATA SEQUENCE GIKAHSTALT AELAKKNGXX XXXXXXXXXX XXXXYEEPLG DLQTVTNLKF DATA SEQUENCE GNMKVETFYP GKGHTEDNIV VWLXXXPQYX XXNILVGGCL VKSTSAKDLG DATA SEQUENCE NVADAYVNEW STSIENVLKR YRNINAVVPG HGEXXXXXXX XXXXVGDKGL DATA SEQUENCE LLHTLDLLK 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.730 174.700 0.050 0.000 1.109 33 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 33 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 34 V N 4.070 124.039 119.914 0.092 0.000 2.581 34 V HA 0.769 4.888 4.120 -0.001 0.000 0.303 34 V C -0.531 175.649 176.094 0.144 0.000 1.041 34 V CA -0.839 61.542 62.300 0.135 0.000 0.907 34 V CB 1.835 33.707 31.823 0.082 0.000 0.994 34 V HN 0.792 nan 8.190 nan 0.000 0.442 35 I N 4.054 124.721 120.570 0.162 0.000 2.569 35 I HA 0.538 4.708 4.170 -0.001 0.000 0.290 35 I C -0.121 176.037 176.117 0.068 0.000 1.088 35 I CA -0.147 61.210 61.300 0.094 0.000 1.047 35 I CB 2.011 40.048 38.000 0.061 0.000 1.237 35 I HN 0.538 nan 8.210 nan 0.000 0.421 36 K N 3.425 123.850 120.400 0.041 0.000 2.349 36 K HA 0.589 4.909 4.320 -0.001 0.000 0.243 36 K C -1.000 175.609 176.600 0.015 0.000 1.058 36 K CA -1.157 55.152 56.287 0.036 0.000 0.871 36 K CB 1.549 34.073 32.500 0.041 0.000 1.337 36 K HN 0.656 nan 8.250 nan 0.000 0.469 37 N N 0.353 119.063 118.700 0.016 0.000 2.466 37 N HA 0.059 4.799 4.740 -0.001 0.000 0.294 37 N C 0.156 175.670 175.510 0.007 0.000 1.129 37 N CA -0.357 52.696 53.050 0.005 0.000 0.931 37 N CB 0.887 39.378 38.487 0.006 0.000 1.193 37 N HN 0.419 nan 8.380 nan 0.000 0.500 38 E N 0.126 120.326 120.200 0.000 0.000 2.169 38 E HA -0.229 4.120 4.350 -0.001 0.000 0.202 38 E C 1.161 177.763 176.600 0.003 0.000 1.016 38 E CA 2.539 58.940 56.400 0.000 0.000 0.817 38 E CB -1.102 28.596 29.700 -0.004 0.000 0.736 38 E HN 0.819 nan 8.360 nan 0.000 0.462 39 T N -1.595 112.961 114.554 0.003 0.000 2.904 39 T HA 0.145 4.495 4.350 -0.001 0.000 0.267 39 T C 1.724 176.430 174.700 0.011 0.000 1.059 39 T CA 0.946 63.047 62.100 0.003 0.000 1.137 39 T CB -0.327 68.541 68.868 0.000 0.000 0.879 39 T HN 0.458 nan 8.240 nan 0.000 0.467 40 G N 1.310 110.121 108.800 0.019 0.000 2.159 40 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.256 40 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.256 40 G C 1.000 175.925 174.900 0.042 0.000 0.977 40 G CA 0.969 46.087 45.100 0.030 0.000 0.652 40 G HN 0.722 nan 8.290 nan 0.000 0.531 41 T N -1.767 112.810 114.554 0.037 0.000 3.081 41 T HA 0.566 4.915 4.350 -0.001 0.000 0.255 41 T C 0.879 175.630 174.700 0.084 0.000 1.113 41 T CA 0.856 62.986 62.100 0.050 0.000 1.082 41 T CB 0.433 69.315 68.868 0.023 0.000 0.939 41 T HN 0.552 nan 8.240 nan 0.000 0.506 42 I N 2.154 122.768 120.570 0.073 0.000 2.478 42 I HA 0.472 4.642 4.170 -0.001 0.000 0.287 42 I C -0.765 175.402 176.117 0.084 0.000 1.042 42 I CA -0.860 60.493 61.300 0.088 0.000 1.067 42 I CB 2.289 40.325 38.000 0.059 0.000 1.233 42 I HN 0.227 nan 8.210 nan 0.000 0.431 43 S N 6.185 121.953 115.700 0.114 0.000 2.564 43 S HA 0.842 5.312 4.470 -0.001 0.000 0.274 43 S C -1.002 173.695 174.600 0.160 0.000 1.124 43 S CA -0.763 57.507 58.200 0.116 0.000 0.869 43 S CB 2.443 65.709 63.200 0.109 0.000 1.105 43 S HN 0.420 nan 8.310 nan 0.000 0.472 44 I N 1.760 122.440 120.570 0.184 0.000 2.499 44 I HA 0.548 4.718 4.170 -0.001 0.000 0.288 44 I C -0.274 176.086 176.117 0.405 0.000 1.048 44 I CA -0.004 61.468 61.300 0.287 0.000 1.062 44 I CB 2.421 40.560 38.000 0.232 0.000 1.238 44 I HN 0.792 nan 8.210 nan 0.000 0.426 48 L N 3.146 124.074 121.223 -0.492 0.000 2.362 48 L HA 0.396 4.736 4.340 -0.001 0.000 0.204 48 L C 0.202 176.892 176.870 -0.299 0.000 1.060 48 L CA 1.574 56.234 54.840 -0.300 0.000 0.827 48 L CB 0.272 42.188 42.059 -0.237 0.000 1.027 48 L HN 0.814 nan 8.230 nan 0.000 0.474 49 N N -3.083 115.393 118.700 -0.374 0.000 3.526 49 N HA 0.075 4.815 4.740 -0.001 0.000 0.328 49 N C 0.517 175.864 175.510 -0.271 0.000 1.601 49 N CA -0.386 52.496 53.050 -0.280 0.000 0.834 49 N CB 0.466 38.792 38.487 -0.269 0.000 1.983 49 N HN -0.240 nan 8.380 nan 0.000 0.579 50 K N -0.462 119.865 120.400 -0.121 0.000 1.988 50 K HA -0.036 4.284 4.320 -0.001 0.000 0.221 50 K C 0.365 176.987 176.600 0.037 0.000 1.053 50 K CA 2.220 58.497 56.287 -0.015 0.000 0.959 50 K CB -0.279 32.271 32.500 0.084 0.000 0.728 50 K HN 0.498 nan 8.250 nan 0.000 0.447 51 N N -0.201 118.504 118.700 0.009 0.000 2.234 51 N HA 0.084 4.824 4.740 -0.001 0.000 0.227 51 N C -1.218 174.307 175.510 0.025 0.000 1.151 51 N CA 0.124 53.224 53.050 0.082 0.000 0.865 51 N CB 1.447 39.979 38.487 0.075 0.000 1.066 51 N HN -0.105 nan 8.380 nan 0.000 0.515 52 V N 1.376 121.210 119.914 -0.133 0.000 2.378 52 V HA 0.428 4.547 4.120 -0.001 0.000 0.288 52 V C -0.951 175.083 176.094 -0.101 0.000 1.016 52 V CA -0.732 61.476 62.300 -0.153 0.000 0.840 52 V CB 1.012 32.573 31.823 -0.436 0.000 0.994 52 V HN 0.083 nan 8.190 nan 0.000 0.431 53 W N 2.811 124.047 121.300 -0.106 0.000 2.781 53 W HA 0.755 5.414 4.660 -0.002 0.000 0.345 53 W C -0.600 175.898 176.519 -0.036 0.000 1.085 53 W CA -0.878 56.451 57.345 -0.027 0.000 1.198 53 W CB 1.797 31.301 29.460 0.074 0.000 1.423 53 W HN 0.248 nan 8.180 nan 0.000 0.532 54 V N 2.445 122.484 119.914 0.208 0.000 2.398 54 V HA 0.280 4.399 4.120 -0.001 0.000 0.286 54 V C -0.410 175.775 176.094 0.151 0.000 1.026 54 V CA -0.873 61.474 62.300 0.077 0.000 0.868 54 V CB 0.663 32.490 31.823 0.007 0.000 0.982 54 V HN 0.571 nan 8.190 nan 0.000 0.443 55 H N 1.345 120.469 119.070 0.091 0.000 2.457 55 H HA 0.814 5.370 4.556 -0.001 0.000 0.335 55 H C -0.646 174.719 175.328 0.060 0.000 1.115 55 H CA -0.686 55.411 56.048 0.081 0.000 1.219 55 H CB 1.580 31.373 29.762 0.053 0.000 1.471 55 H HN 0.470 nan 8.280 nan 0.000 0.491 56 T N 3.842 118.533 114.554 0.229 0.000 2.879 56 T HA 0.365 4.715 4.350 -0.001 0.000 0.290 56 T C -0.874 173.968 174.700 0.237 0.000 0.993 56 T CA -0.869 61.344 62.100 0.188 0.000 0.975 56 T CB 1.233 70.183 68.868 0.137 0.000 0.981 56 T HN 0.682 nan 8.240 nan 0.000 0.439 57 E N 1.947 122.323 120.200 0.294 0.000 2.238 57 E HA 0.568 4.917 4.350 -0.001 0.000 0.267 57 E C -0.793 176.076 176.600 0.448 0.000 0.887 57 E CA -0.689 55.904 56.400 0.323 0.000 0.769 57 E CB 1.640 31.541 29.700 0.336 0.000 1.187 57 E HN 0.449 nan 8.360 nan 0.000 0.416 58 L N 2.213 123.602 121.223 0.277 0.000 2.264 58 L HA 0.567 4.907 4.340 -0.001 0.000 0.289 58 L C 0.724 177.544 176.870 -0.083 0.000 1.044 58 L CA -0.771 54.178 54.840 0.181 0.000 0.807 58 L CB 1.130 43.240 42.059 0.085 0.000 1.192 58 L HN 0.587 nan 8.230 nan 0.000 0.425 59 G N 1.395 109.906 108.800 -0.481 0.000 2.476 59 G HA2 0.531 4.491 3.960 -0.001 0.000 0.286 59 G HA3 0.531 4.491 3.960 -0.001 0.000 0.286 59 G C -0.177 173.790 174.900 -1.555 0.000 1.177 59 G CA -0.215 44.014 45.100 -1.452 0.000 0.870 59 G HN 0.715 nan 8.290 nan 0.000 0.528 60 S N 0.219 115.068 115.700 -1.418 0.000 2.474 60 S HA 0.719 5.188 4.470 -0.001 0.000 0.320 60 S C -0.096 174.025 174.600 -0.798 0.000 1.067 60 S CA -0.700 56.999 58.200 -0.835 0.000 1.127 60 S CB 0.002 nan 63.200 nan 0.000 0.971 60 S HN 0.573 nan 8.310 nan 0.000 0.472 61 F N 0.718 120.548 119.950 -0.200 0.000 2.110 61 F HA 0.749 5.276 4.527 -0.000 0.000 0.213 61 F C 0.446 176.180 175.800 -0.110 0.000 1.314 61 F CA -0.615 57.291 58.000 -0.155 0.000 1.173 61 F CB -0.257 38.622 39.000 -0.201 0.000 2.044 61 F HN 0.480 nan 8.300 nan 0.000 0.118 67 V N 5.140 125.281 119.914 0.379 0.000 2.350 67 V HA 0.560 4.680 4.120 -0.001 0.000 0.285 67 V C -2.133 174.258 176.094 0.494 0.000 1.014 67 V CA -1.456 61.017 62.300 0.288 0.000 0.831 67 V CB 1.757 33.547 31.823 -0.055 0.000 1.000 67 V HN 0.787 nan 8.190 nan 0.000 0.433 68 P HA 0.259 nan 4.420 nan 0.000 0.274 68 P C -0.563 177.185 177.300 0.746 0.000 1.231 68 P CA -0.084 63.327 63.100 0.517 0.000 0.790 68 P CB 1.690 33.580 31.700 0.316 0.000 0.951 69 S N 1.874 117.886 115.700 0.520 0.000 2.547 69 S HA 0.429 4.899 4.470 -0.001 0.000 0.281 69 S C -0.746 173.816 174.600 -0.064 0.000 1.118 69 S CA -0.757 57.488 58.200 0.076 0.000 0.947 69 S CB 0.445 63.533 63.200 -0.186 0.000 1.053 69 S HN 0.315 nan 8.310 nan 0.000 0.482 70 N N 1.662 120.220 118.700 -0.236 0.000 2.472 70 N HA 0.768 5.507 4.740 -0.001 0.000 0.289 70 N C 0.049 175.325 175.510 -0.390 0.000 1.156 70 N CA -0.391 52.514 53.050 -0.242 0.000 0.940 70 N CB 1.717 40.098 38.487 -0.177 0.000 1.200 70 N HN 0.820 nan 8.380 nan 0.000 0.511 71 G N -0.478 107.902 108.800 -0.700 0.000 2.645 71 G HA2 0.626 4.586 3.960 -0.001 0.000 0.292 71 G HA3 0.626 4.586 3.960 -0.001 0.000 0.292 71 G C -1.589 172.910 174.900 -0.668 0.000 1.415 71 G CA -0.523 44.087 45.100 -0.816 0.000 0.785 71 G HN 0.321 nan 8.290 nan 0.000 0.483 72 L N -0.372 120.695 121.223 -0.260 0.000 2.341 72 L HA 0.734 5.074 4.340 -0.001 0.000 0.267 72 L C -0.696 176.249 176.870 0.124 0.000 1.009 72 L CA -1.224 53.586 54.840 -0.050 0.000 0.819 72 L CB 2.386 44.415 42.059 -0.050 0.000 1.323 72 L HN 0.265 nan 8.230 nan 0.000 0.425 73 V N 3.376 123.363 119.914 0.121 0.000 2.444 73 V HA 0.416 4.536 4.120 -0.001 0.000 0.294 73 V C -0.291 175.774 176.094 -0.049 0.000 1.022 73 V CA -0.408 61.914 62.300 0.037 0.000 0.850 73 V CB 1.871 33.715 31.823 0.034 0.000 0.992 73 V HN 0.461 nan 8.190 nan 0.000 0.426 74 L N 4.174 125.311 121.223 -0.143 0.000 2.280 74 L HA 0.525 4.864 4.340 -0.001 0.000 0.287 74 L C -0.017 176.700 176.870 -0.255 0.000 1.023 74 L CA -0.475 54.275 54.840 -0.150 0.000 0.819 74 L CB 1.420 43.405 42.059 -0.124 0.000 1.212 74 L HN 0.556 nan 8.230 nan 0.000 0.420 75 N N 2.614 121.146 118.700 -0.280 0.000 2.469 75 N HA 0.173 4.913 4.740 -0.001 0.000 0.239 75 N C -0.263 175.167 175.510 -0.133 0.000 1.053 75 N CA -0.174 52.652 53.050 -0.372 0.000 0.937 75 N CB 0.805 38.984 38.487 -0.514 0.000 1.163 75 N HN 0.690 nan 8.380 nan 0.000 0.509 76 T N -0.339 114.154 114.554 -0.101 0.000 2.948 76 T HA 0.302 4.652 4.350 -0.001 0.000 0.285 76 T C 1.318 176.024 174.700 0.010 0.000 1.019 76 T CA -0.320 61.779 62.100 -0.003 0.000 1.013 76 T CB 0.855 69.755 68.868 0.054 0.000 1.117 76 T HN 0.325 nan 8.240 nan 0.000 0.533 77 S N 0.108 115.832 115.700 0.041 0.000 2.507 77 S HA 0.014 4.483 4.470 -0.001 0.000 0.235 77 S C 1.100 175.724 174.600 0.039 0.000 0.988 77 S CA 0.298 58.521 58.200 0.040 0.000 0.944 77 S CB -0.484 62.742 63.200 0.043 0.000 0.762 77 S HN 0.769 nan 8.310 nan 0.000 0.526 78 K N 1.143 121.573 120.400 0.050 0.000 2.478 78 K HA 0.449 4.769 4.320 -0.001 0.000 0.205 78 K C 0.583 177.205 176.600 0.035 0.000 1.033 78 K CA 0.221 56.541 56.287 0.054 0.000 1.091 78 K CB 0.936 33.488 32.500 0.086 0.000 0.844 78 K HN 0.475 nan 8.250 nan 0.000 0.507 79 G N 0.978 109.778 108.800 -0.001 0.000 2.343 79 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.465 79 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.465 79 G C -1.580 173.254 174.900 -0.110 0.000 1.282 79 G CA -1.142 43.935 45.100 -0.039 0.000 0.996 79 G HN 0.018 nan 8.290 nan 0.000 0.521 80 L N -0.098 121.039 121.223 -0.144 0.000 2.307 80 L HA 0.687 5.026 4.340 -0.001 0.000 0.282 80 L C 0.107 176.831 176.870 -0.243 0.000 1.051 80 L CA -1.081 53.626 54.840 -0.221 0.000 0.804 80 L CB 1.596 43.528 42.059 -0.212 0.000 1.197 80 L HN 0.407 nan 8.230 nan 0.000 0.431 81 V N 4.667 124.399 119.914 -0.303 0.000 2.487 81 V HA 0.473 4.593 4.120 -0.001 0.000 0.298 81 V C -0.009 175.949 176.094 -0.227 0.000 1.028 81 V CA -0.469 61.606 62.300 -0.376 0.000 0.860 81 V CB 2.052 33.440 31.823 -0.724 0.000 0.991 81 V HN 0.522 nan 8.190 nan 0.000 0.427 82 L N 4.381 125.514 121.223 -0.150 0.000 2.330 82 L HA 0.696 5.035 4.340 -0.001 0.000 0.271 82 L C -0.671 176.193 176.870 -0.010 0.000 1.013 82 L CA -1.046 53.767 54.840 -0.044 0.000 0.816 82 L CB 2.208 44.253 42.059 -0.023 0.000 1.287 82 L HN 0.305 nan 8.230 nan 0.000 0.435 83 V N 1.616 121.554 119.914 0.040 0.000 2.334 83 V HA 0.335 4.454 4.120 -0.001 0.000 0.281 83 V C -0.748 175.381 176.094 0.058 0.000 1.016 83 V CA -0.385 61.931 62.300 0.027 0.000 0.832 83 V CB 0.823 32.645 31.823 -0.003 0.000 0.999 83 V HN 0.807 nan 8.190 nan 0.000 0.439 84 D N 2.506 122.931 120.400 0.042 0.000 10.770 84 D HA -0.140 4.500 4.640 -0.001 0.000 0.340 84 D C 0.442 176.787 176.300 0.076 0.000 3.132 84 D CA 1.055 55.068 54.000 0.021 0.000 2.696 84 D CB 0.073 40.857 40.800 -0.027 0.000 1.209 84 D HN 0.749 nan 8.370 nan 0.000 0.941 85 S N 0.323 116.010 115.700 -0.021 0.000 3.161 85 S HA 0.711 5.181 4.470 -0.001 0.000 0.214 85 S C 0.524 175.097 174.600 -0.045 0.000 1.105 85 S CA 0.394 58.561 58.200 -0.055 0.000 1.369 85 S CB 1.527 64.676 63.200 -0.085 0.000 0.959 85 S HN 0.618 nan 8.310 nan 0.000 0.572 86 S N -1.836 113.818 115.700 -0.075 0.000 2.732 86 S HA 0.446 4.915 4.470 -0.001 0.000 0.293 86 S C 0.041 174.614 174.600 -0.046 0.000 1.159 86 S CA -0.734 57.425 58.200 -0.068 0.000 0.847 86 S CB 0.032 63.254 63.200 0.036 0.000 1.169 86 S HN 0.661 nan 8.310 nan 0.000 0.501 87 W N 1.807 123.161 121.300 0.090 0.000 2.305 87 W HA -0.083 4.576 4.660 -0.001 0.000 0.308 87 W C 0.786 177.357 176.519 0.088 0.000 1.226 87 W CA 1.566 58.982 57.345 0.118 0.000 1.253 87 W CB -0.248 29.298 29.460 0.143 0.000 1.146 87 W HN 0.781 nan 8.180 nan 0.000 0.507 88 D N -4.094 116.471 120.400 0.274 0.000 2.752 88 D HA 0.069 4.709 4.640 -0.001 0.000 0.313 88 D C 0.340 176.702 176.300 0.103 0.000 1.225 88 D CA -0.583 53.523 54.000 0.178 0.000 0.976 88 D CB 0.154 41.049 40.800 0.158 0.000 1.443 88 D HN -0.315 nan 8.370 nan 0.000 0.515 89 D N -0.569 119.880 120.400 0.082 0.000 2.144 89 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 89 D C 1.491 177.810 176.300 0.032 0.000 0.978 89 D CA 0.937 54.965 54.000 0.047 0.000 0.833 89 D CB 0.204 41.031 40.800 0.045 0.000 0.961 89 D HN 0.403 nan 8.370 nan 0.000 0.470 90 K N 0.800 121.222 120.400 0.037 0.000 2.002 90 K HA -0.097 4.223 4.320 -0.001 0.000 0.209 90 K C 2.377 178.990 176.600 0.022 0.000 1.048 90 K CA 0.649 56.949 56.287 0.022 0.000 0.930 90 K CB -0.153 32.357 32.500 0.017 0.000 0.714 90 K HN 0.073 nan 8.250 nan 0.000 0.438 91 L N 0.496 121.746 121.223 0.045 0.000 2.046 91 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 91 L C 2.487 179.370 176.870 0.023 0.000 1.077 91 L CA 1.538 56.410 54.840 0.054 0.000 0.747 91 L CB -0.516 41.618 42.059 0.125 0.000 0.896 91 L HN 0.291 nan 8.230 nan 0.000 0.432 92 T N -0.689 113.874 114.554 0.016 0.000 2.708 92 T HA -0.264 4.086 4.350 -0.001 0.000 0.266 92 T C 1.903 176.578 174.700 -0.041 0.000 1.037 92 T CA 1.604 63.687 62.100 -0.030 0.000 1.146 92 T CB -0.113 68.740 68.868 -0.025 0.000 0.865 92 T HN 0.242 nan 8.240 nan 0.000 0.435 93 K N 0.889 121.276 120.400 -0.021 0.000 2.057 93 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 93 K C 2.361 178.943 176.600 -0.030 0.000 1.049 93 K CA 1.529 57.801 56.287 -0.024 0.000 0.931 93 K CB -0.097 32.395 32.500 -0.013 0.000 0.714 93 K HN 0.369 nan 8.250 nan 0.000 0.440 94 E N 0.390 120.577 120.200 -0.022 0.000 2.077 94 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 94 E C 2.079 178.657 176.600 -0.038 0.000 0.989 94 E CA 1.131 57.517 56.400 -0.023 0.000 0.800 94 E CB -0.080 29.614 29.700 -0.009 0.000 0.746 94 E HN 0.259 nan 8.360 nan 0.000 0.452 95 L N 1.173 122.364 121.223 -0.053 0.000 1.989 95 L HA -0.200 4.139 4.340 -0.001 0.000 0.211 95 L C 2.105 178.915 176.870 -0.099 0.000 1.071 95 L CA 1.721 56.505 54.840 -0.094 0.000 0.749 95 L CB -0.507 41.448 42.059 -0.174 0.000 0.890 95 L HN 0.208 nan 8.230 nan 0.000 0.431 96 I N -0.442 120.072 120.570 -0.094 0.000 2.127 96 I HA -0.268 3.901 4.170 -0.001 0.000 0.241 96 I C 2.539 178.624 176.117 -0.054 0.000 1.075 96 I CA 1.368 62.621 61.300 -0.078 0.000 1.334 96 I CB -0.567 37.392 38.000 -0.068 0.000 1.040 96 I HN 0.347 nan 8.210 nan 0.000 0.405 97 E N 0.467 120.640 120.200 -0.046 0.000 2.085 97 E HA -0.247 4.102 4.350 -0.001 0.000 0.194 97 E C 2.241 178.813 176.600 -0.046 0.000 0.994 97 E CA 1.503 57.879 56.400 -0.039 0.000 0.801 97 E CB -0.263 29.417 29.700 -0.033 0.000 0.743 97 E HN 0.542 nan 8.360 nan 0.000 0.453 98 M N 0.231 119.799 119.600 -0.052 0.000 2.067 98 M HA -0.169 4.311 4.480 -0.001 0.000 0.260 98 M C 2.568 178.818 176.300 -0.083 0.000 1.069 98 M CA 1.647 56.907 55.300 -0.067 0.000 1.117 98 M CB -0.424 32.140 32.600 -0.060 0.000 1.334 98 M HN 0.090 nan 8.290 nan 0.000 0.407 99 V N -1.911 117.976 119.914 -0.045 0.000 2.453 99 V HA -0.080 4.039 4.120 -0.001 0.000 0.247 99 V C 1.006 177.163 176.094 0.105 0.000 1.048 99 V CA 0.914 63.242 62.300 0.046 0.000 1.049 99 V CB -0.988 30.885 31.823 0.082 0.000 0.672 99 V HN 0.363 nan 8.190 nan 0.000 0.457 103 K N 0.983 121.239 120.400 -0.240 0.000 2.009 103 K HA 0.009 4.328 4.320 -0.001 0.000 0.210 103 K C 1.287 177.550 176.600 -0.563 0.000 1.049 103 K CA 2.307 58.296 56.287 -0.495 0.000 0.929 103 K CB -0.318 31.681 32.500 -0.836 0.000 0.714 103 K HN 0.254 nan 8.250 nan 0.000 0.440 104 F N 0.988 120.843 119.950 -0.159 0.000 2.765 104 F HA 0.217 4.744 4.527 0.001 0.000 0.302 104 F C 0.184 175.937 175.800 -0.078 0.000 1.111 104 F CA -0.140 57.785 58.000 -0.125 0.000 1.359 104 F CB 0.166 39.074 39.000 -0.153 0.000 1.097 104 F HN -0.016 nan 8.300 nan 0.000 0.577 105 Q N 1.116 120.948 119.800 0.052 0.000 2.451 105 Q HA -0.220 4.120 4.340 -0.001 0.000 0.305 105 Q C -0.559 175.468 176.000 0.046 0.000 1.345 105 Q CA 0.973 56.793 55.803 0.028 0.000 0.854 105 Q CB -1.692 27.052 28.738 0.011 0.000 1.162 105 Q HN 0.523 nan 8.270 nan 0.000 0.440 106 K N -0.429 120.004 120.400 0.056 0.000 2.466 106 K HA 0.597 4.917 4.320 -0.001 0.000 0.260 106 K C 0.070 176.674 176.600 0.008 0.000 1.011 106 K CA -0.973 55.332 56.287 0.030 0.000 0.871 106 K CB 2.356 34.869 32.500 0.022 0.000 1.404 106 K HN 0.106 nan 8.250 nan 0.000 0.450 110 T N -0.290 114.220 114.554 -0.074 0.000 3.010 110 T HA 0.239 4.589 4.350 -0.001 0.000 0.252 110 T C 0.275 174.959 174.700 -0.027 0.000 1.047 110 T CA 1.011 63.091 62.100 -0.033 0.000 1.140 110 T CB 0.352 69.224 68.868 0.005 0.000 0.885 110 T HN 0.590 nan 8.240 nan 0.000 0.464 111 D N -0.502 119.847 120.400 -0.084 0.000 2.581 111 D HA 0.694 5.334 4.640 -0.001 0.000 0.232 111 D C -1.637 174.625 176.300 -0.064 0.000 1.143 111 D CA -0.564 53.421 54.000 -0.026 0.000 0.881 111 D CB 2.717 43.576 40.800 0.098 0.000 1.500 111 D HN 0.096 nan 8.370 nan 0.000 0.458 112 V N 1.258 121.182 119.914 0.017 0.000 2.760 112 V HA 0.436 4.556 4.120 -0.001 0.000 0.309 112 V C -0.694 175.455 176.094 0.092 0.000 1.077 112 V CA -0.701 61.604 62.300 0.007 0.000 0.910 112 V CB 1.889 33.694 31.823 -0.029 0.000 1.008 112 V HN 0.478 nan 8.190 nan 0.000 0.424 113 I N 5.227 125.846 120.570 0.081 0.000 2.321 113 I HA 0.393 4.563 4.170 -0.001 0.000 0.291 113 I C -0.612 175.540 176.117 0.058 0.000 0.998 113 I CA -0.492 60.875 61.300 0.113 0.000 1.227 113 I CB 1.352 39.414 38.000 0.103 0.000 1.368 113 I HN 0.338 nan 8.210 nan 0.000 0.466 114 I N 6.224 126.822 120.570 0.048 0.000 2.312 114 I HA 0.075 4.244 4.170 -0.001 0.000 0.291 114 I C 1.606 177.741 176.117 0.030 0.000 1.031 114 I CA -0.028 61.272 61.300 0.000 0.000 1.293 114 I CB 1.037 39.015 38.000 -0.036 0.000 1.403 114 I HN 0.658 nan 8.210 nan 0.000 0.484 115 T N 2.814 117.398 114.554 0.050 0.000 2.985 115 T HA -0.012 4.337 4.350 -0.001 0.000 0.266 115 T C 0.590 175.407 174.700 0.195 0.000 1.076 115 T CA 0.961 63.133 62.100 0.120 0.000 1.135 115 T CB -0.090 68.863 68.868 0.142 0.000 0.890 115 T HN 0.738 nan 8.240 nan 0.000 0.480 116 H N -1.708 117.334 119.070 -0.047 0.000 2.969 116 H HA 0.521 5.077 4.556 -0.001 0.000 0.304 116 H C -1.046 174.226 175.328 -0.093 0.000 1.400 116 H CA -0.683 55.317 56.048 -0.081 0.000 1.182 116 H CB 1.046 30.741 29.762 -0.110 0.000 1.865 116 H HN 0.075 nan 8.280 nan 0.000 0.512 117 A N 2.076 124.801 122.820 -0.159 0.000 2.958 117 A HA 0.153 4.473 4.320 -0.001 0.000 0.247 117 A C -0.325 177.206 177.584 -0.088 0.000 1.679 117 A CA 0.069 52.021 52.037 -0.143 0.000 1.345 117 A CB -1.617 17.389 19.000 0.011 0.000 1.013 117 A HN 0.610 nan 8.150 nan 0.000 0.641 118 H N -1.268 117.542 119.070 -0.435 0.000 2.569 118 H HA 0.456 5.011 4.556 -0.000 0.000 0.357 118 H C 1.423 176.589 175.328 -0.271 0.000 1.153 118 H CA -0.578 55.333 56.048 -0.228 0.000 1.193 118 H CB 1.979 31.652 29.762 -0.149 0.000 1.602 118 H HN 0.360 nan 8.280 nan 0.000 0.523 119 A N 1.795 124.671 122.820 0.093 0.000 1.940 119 A HA -0.279 4.041 4.320 -0.001 0.000 0.221 119 A C 1.891 179.423 177.584 -0.087 0.000 1.190 119 A CA 2.260 54.358 52.037 0.102 0.000 0.647 119 A CB -0.541 18.720 19.000 0.434 0.000 0.821 119 A HN 0.933 nan 8.150 nan 0.000 0.457 120 D N -1.025 119.184 120.400 -0.317 0.000 2.350 120 D HA -0.094 4.546 4.640 -0.001 0.000 0.216 120 D C 1.630 177.620 176.300 -0.517 0.000 0.968 120 D CA 1.406 54.857 54.000 -0.914 0.000 0.894 120 D CB -0.605 39.357 40.800 -1.396 0.000 0.909 120 D HN 0.450 nan 8.370 nan 0.000 0.520 121 C N -0.226 118.858 119.300 -0.360 0.000 2.378 121 C HA 0.363 4.822 4.460 -0.001 0.000 0.389 121 C C 2.290 177.122 174.990 -0.262 0.000 1.394 121 C CA -0.398 58.446 59.018 -0.290 0.000 2.275 121 C CB -0.114 27.416 27.740 -0.349 0.000 2.567 121 C HN 0.288 nan 8.230 nan 0.000 0.556 122 I N 1.332 121.689 120.570 -0.355 0.000 4.018 122 I HA 0.185 4.355 4.170 -0.001 0.000 0.337 122 I C 2.047 177.877 176.117 -0.478 0.000 1.327 122 I CA 0.489 61.551 61.300 -0.397 0.000 1.100 122 I CB -0.181 37.527 38.000 -0.487 0.000 1.025 122 I HN 0.376 nan 8.210 nan 0.000 0.396 123 G N 0.710 109.294 108.800 -0.361 0.000 2.507 123 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.221 123 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.221 123 G C 1.317 176.202 174.900 -0.025 0.000 1.119 123 G CA 0.803 45.816 45.100 -0.146 0.000 0.751 123 G HN 0.524 nan 8.290 nan 0.000 0.574 124 G N -0.208 108.558 108.800 -0.055 0.000 3.707 124 G HA2 0.305 4.264 3.960 -0.001 0.000 0.286 124 G HA3 0.305 4.264 3.960 -0.001 0.000 0.286 124 G C 1.114 175.997 174.900 -0.028 0.000 1.112 124 G CA -0.008 45.083 45.100 -0.015 0.000 0.861 124 G HN 0.269 nan 8.290 nan 0.000 0.534 125 I N 0.609 121.153 120.570 -0.044 0.000 2.264 125 I HA -0.118 4.052 4.170 -0.001 0.000 0.248 125 I C 2.438 178.553 176.117 -0.002 0.000 1.111 125 I CA 1.602 62.882 61.300 -0.034 0.000 1.382 125 I CB 0.083 38.062 38.000 -0.035 0.000 1.060 125 I HN 0.221 nan 8.210 nan 0.000 0.418 126 K N -0.580 119.836 120.400 0.027 0.000 2.057 126 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 126 K C 1.943 178.548 176.600 0.009 0.000 1.049 126 K CA 1.908 58.211 56.287 0.027 0.000 0.931 126 K CB -0.228 32.299 32.500 0.046 0.000 0.714 126 K HN 0.364 nan 8.250 nan 0.000 0.440 127 T N 1.984 116.540 114.554 0.004 0.000 2.746 127 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 127 T C 1.773 176.461 174.700 -0.019 0.000 1.039 127 T CA 1.256 63.352 62.100 -0.007 0.000 1.142 127 T CB -0.101 68.761 68.868 -0.011 0.000 0.866 127 T HN 0.159 nan 8.240 nan 0.000 0.444 128 L N 0.544 121.751 121.223 -0.027 0.000 2.017 128 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 128 L C 2.668 179.518 176.870 -0.033 0.000 1.073 128 L CA 1.491 56.309 54.840 -0.038 0.000 0.745 128 L CB -0.562 41.467 42.059 -0.049 0.000 0.894 128 L HN 0.222 nan 8.230 nan 0.000 0.432 129 K N 0.482 120.867 120.400 -0.026 0.000 2.097 129 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 129 K C 1.875 178.466 176.600 -0.016 0.000 1.049 129 K CA 1.744 58.017 56.287 -0.022 0.000 0.933 129 K CB -0.196 32.296 32.500 -0.014 0.000 0.717 129 K HN 0.533 nan 8.250 nan 0.000 0.442 130 E N 1.106 121.299 120.200 -0.011 0.000 2.418 130 E HA -0.067 4.282 4.350 -0.001 0.000 0.197 130 E C 0.652 177.245 176.600 -0.012 0.000 1.026 130 E CA 0.338 56.733 56.400 -0.009 0.000 0.862 130 E CB 0.127 29.825 29.700 -0.005 0.000 0.799 130 E HN 0.170 nan 8.360 nan 0.000 0.518 134 I N 1.763 122.311 120.570 -0.036 0.000 2.396 134 I HA 0.225 4.395 4.170 -0.001 0.000 0.289 134 I C 0.244 176.318 176.117 -0.072 0.000 1.056 134 I CA -0.328 60.944 61.300 -0.048 0.000 1.365 134 I CB 1.195 39.163 38.000 -0.053 0.000 1.407 134 I HN -0.124 nan 8.210 nan 0.000 0.509 135 K N 5.746 126.092 120.400 -0.090 0.000 2.378 135 K HA 0.351 4.670 4.320 -0.001 0.000 0.288 135 K C 0.011 176.437 176.600 -0.290 0.000 1.057 135 K CA -0.233 55.936 56.287 -0.198 0.000 0.971 135 K CB 0.758 33.128 32.500 -0.218 0.000 0.975 135 K HN 0.706 nan 8.250 nan 0.000 0.475 136 A N 5.291 127.961 122.820 -0.250 0.000 2.621 136 A HA 0.146 4.466 4.320 -0.001 0.000 0.329 136 A C -0.586 176.881 177.584 -0.195 0.000 1.458 136 A CA -0.703 51.230 52.037 -0.174 0.000 1.052 136 A CB -0.060 18.882 19.000 -0.097 0.000 1.142 136 A HN 0.650 nan 8.150 nan 0.000 0.523 137 H N 1.565 120.649 119.070 0.023 0.000 2.652 137 H HA 0.501 5.056 4.556 -0.001 0.000 0.349 137 H C 0.555 175.895 175.328 0.020 0.000 1.099 137 H CA 1.099 57.169 56.048 0.036 0.000 1.417 137 H CB 1.365 31.170 29.762 0.073 0.000 1.457 137 H HN 0.834 nan 8.280 nan 0.000 0.568 138 S N 0.740 116.520 115.700 0.133 0.000 2.615 138 S HA 0.233 4.703 4.470 -0.001 0.000 0.268 138 S C -0.277 174.348 174.600 0.041 0.000 1.146 138 S CA -0.779 57.460 58.200 0.065 0.000 0.818 138 S CB 1.007 64.218 63.200 0.019 0.000 1.111 138 S HN 0.683 nan 8.310 nan 0.000 0.465 139 T N -0.681 113.872 114.554 -0.001 0.000 2.828 139 T HA 0.672 5.022 4.350 -0.001 0.000 0.290 139 T C 1.684 176.353 174.700 -0.053 0.000 1.019 139 T CA -0.213 61.859 62.100 -0.046 0.000 1.031 139 T CB 0.595 69.384 68.868 -0.132 0.000 1.001 139 T HN 1.523 nan 8.240 nan 0.000 0.531 140 A N 0.711 123.492 122.820 -0.064 0.000 1.933 140 A HA 0.012 4.332 4.320 -0.001 0.000 0.218 140 A C 2.128 179.671 177.584 -0.069 0.000 1.175 140 A CA 1.413 53.418 52.037 -0.053 0.000 0.628 140 A CB -0.984 17.985 19.000 -0.051 0.000 0.814 140 A HN 0.808 nan 8.150 nan 0.000 0.444 141 L N -0.294 120.859 121.223 -0.116 0.000 2.046 141 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 141 L C 2.425 179.246 176.870 -0.082 0.000 1.077 141 L CA 2.779 57.546 54.840 -0.122 0.000 0.747 141 L CB -1.115 40.813 42.059 -0.218 0.000 0.896 141 L HN 0.345 nan 8.230 nan 0.000 0.432 142 T N -0.175 114.331 114.554 -0.079 0.000 2.788 142 T HA -0.142 4.208 4.350 -0.001 0.000 0.268 142 T C 1.885 176.574 174.700 -0.019 0.000 1.044 142 T CA 1.257 63.332 62.100 -0.042 0.000 1.139 142 T CB -0.441 68.408 68.868 -0.032 0.000 0.867 142 T HN 0.538 nan 8.240 nan 0.000 0.454 143 A N 1.343 124.151 122.820 -0.020 0.000 1.898 143 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 143 A C 2.208 179.796 177.584 0.008 0.000 1.181 143 A CA 1.861 53.896 52.037 -0.003 0.000 0.620 143 A CB -0.564 18.432 19.000 -0.007 0.000 0.819 143 A HN 0.640 nan 8.150 nan 0.000 0.442 144 E N 0.012 120.209 120.200 -0.005 0.000 2.077 144 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 144 E C 1.880 178.491 176.600 0.019 0.000 0.989 144 E CA 1.201 57.602 56.400 0.002 0.000 0.800 144 E CB -0.224 29.468 29.700 -0.014 0.000 0.746 144 E HN 0.623 nan 8.360 nan 0.000 0.452 145 L N 0.350 121.584 121.223 0.020 0.000 2.156 145 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 145 L C 2.715 179.639 176.870 0.090 0.000 1.095 145 L CA 0.734 55.601 54.840 0.045 0.000 0.770 145 L CB -0.453 41.626 42.059 0.033 0.000 0.914 145 L HN 0.211 nan 8.230 nan 0.000 0.439 146 A N 0.705 123.580 122.820 0.092 0.000 1.877 146 A HA -0.267 4.053 4.320 -0.001 0.000 0.216 146 A C 2.401 180.089 177.584 0.174 0.000 1.186 146 A CA 2.106 54.247 52.037 0.173 0.000 0.620 146 A CB -0.438 18.622 19.000 0.100 0.000 0.822 146 A HN 0.352 nan 8.150 nan 0.000 0.443 147 K N 0.186 120.641 120.400 0.093 0.000 2.026 147 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 147 K C 2.146 178.771 176.600 0.042 0.000 1.048 147 K CA 1.937 58.261 56.287 0.061 0.000 0.929 147 K CB -0.252 32.269 32.500 0.036 0.000 0.713 147 K HN 0.419 nan 8.250 nan 0.000 0.439 148 K N 0.215 120.641 120.400 0.043 0.000 2.152 148 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 148 K C 0.699 177.311 176.600 0.021 0.000 1.048 148 K CA 1.687 57.992 56.287 0.030 0.000 0.933 148 K CB -0.021 32.501 32.500 0.036 0.000 0.721 148 K HN 0.191 nan 8.250 nan 0.000 0.447 149 N N 0.637 119.362 118.700 0.042 0.000 2.313 149 N HA 0.109 4.849 4.740 -0.001 0.000 0.207 149 N C 0.120 175.498 175.510 -0.221 0.000 1.141 149 N CA 0.842 53.882 53.050 -0.017 0.000 0.830 149 N CB 0.722 39.287 38.487 0.129 0.000 1.008 149 N HN 0.451 nan 8.380 nan 0.000 0.481 168 E N 1.227 121.541 120.200 0.190 0.000 2.404 168 E HA 0.055 4.404 4.350 -0.001 0.000 0.261 168 E C -0.804 175.843 176.600 0.079 0.000 1.074 168 E CA -0.213 56.244 56.400 0.095 0.000 0.917 168 E CB 0.662 30.400 29.700 0.065 0.000 0.965 168 E HN 0.381 nan 8.360 nan 0.000 0.433 169 E N 2.801 123.028 120.200 0.045 0.000 2.259 169 E HA 0.138 4.488 4.350 -0.001 0.000 0.281 169 E C -2.028 174.573 176.600 0.003 0.000 1.027 169 E CA -1.871 54.545 56.400 0.027 0.000 0.838 169 E CB 0.848 30.559 29.700 0.019 0.000 1.066 169 E HN 0.260 nan 8.360 nan 0.000 0.401 170 P HA 0.049 nan 4.420 nan 0.000 0.279 170 P C 0.699 177.984 177.300 -0.025 0.000 1.282 170 P CA -0.228 62.855 63.100 -0.028 0.000 0.788 170 P CB 0.912 32.594 31.700 -0.029 0.000 1.139 171 L N -1.033 120.165 121.223 -0.041 0.000 2.131 171 L HA -0.056 4.284 4.340 -0.001 0.000 0.210 171 L C 1.806 178.679 176.870 0.005 0.000 1.092 171 L CA 1.569 56.394 54.840 -0.025 0.000 0.759 171 L CB -1.362 40.669 42.059 -0.048 0.000 0.903 171 L HN 0.738 nan 8.230 nan 0.000 0.435 172 G N 0.473 109.281 108.800 0.014 0.000 2.198 172 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.260 172 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.260 172 G C 0.529 175.443 174.900 0.025 0.000 1.025 172 G CA 0.671 45.776 45.100 0.010 0.000 0.769 172 G HN 0.599 nan 8.290 nan 0.000 0.507 173 D N -0.467 119.970 120.400 0.062 0.000 2.271 173 D HA 0.022 4.661 4.640 -0.001 0.000 0.206 173 D C 1.540 177.882 176.300 0.070 0.000 0.967 173 D CA 0.025 54.073 54.000 0.079 0.000 0.867 173 D CB -0.241 40.643 40.800 0.141 0.000 0.960 173 D HN 0.508 nan 8.370 nan 0.000 0.509 174 L N 1.574 122.843 121.223 0.077 0.000 2.499 174 L HA 0.058 4.398 4.340 -0.001 0.000 0.273 174 L C 0.907 177.797 176.870 0.033 0.000 1.195 174 L CA -0.050 54.826 54.840 0.060 0.000 0.882 174 L CB 0.406 42.509 42.059 0.073 0.000 1.133 174 L HN -0.044 nan 8.230 nan 0.000 0.483 175 Q N 1.422 121.248 119.800 0.044 0.000 2.199 175 Q HA 0.257 4.596 4.340 -0.001 0.000 0.205 175 Q C 1.238 177.283 176.000 0.075 0.000 1.001 175 Q CA -0.486 55.340 55.803 0.039 0.000 1.019 175 Q CB 0.585 29.348 28.738 0.043 0.000 1.132 175 Q HN 0.577 nan 8.270 nan 0.000 0.530 176 T N -0.319 114.291 114.554 0.092 0.000 2.699 176 T HA -0.048 4.302 4.350 -0.001 0.000 0.268 176 T C 0.627 175.491 174.700 0.273 0.000 1.036 176 T CA 1.043 63.248 62.100 0.175 0.000 1.147 176 T CB 0.087 69.065 68.868 0.184 0.000 0.862 176 T HN 0.246 nan 8.240 nan 0.000 0.446 177 V N 1.677 121.720 119.914 0.215 0.000 2.443 177 V HA 0.434 4.553 4.120 -0.001 0.000 0.293 177 V C -0.555 175.620 176.094 0.135 0.000 1.021 177 V CA -0.711 61.721 62.300 0.220 0.000 0.848 177 V CB 1.903 33.816 31.823 0.150 0.000 0.998 177 V HN 0.147 nan 8.190 nan 0.000 0.424 178 T N 4.154 118.791 114.554 0.137 0.000 2.881 178 T HA 0.472 4.822 4.350 -0.001 0.000 0.290 178 T C -0.571 174.174 174.700 0.076 0.000 1.000 178 T CA -0.634 61.514 62.100 0.081 0.000 0.978 178 T CB 1.294 70.199 68.868 0.061 0.000 0.997 178 T HN 0.641 nan 8.240 nan 0.000 0.443 179 N N 2.286 121.007 118.700 0.035 0.000 2.417 179 N HA 0.645 5.385 4.740 -0.001 0.000 0.274 179 N C -1.105 174.368 175.510 -0.062 0.000 0.987 179 N CA -0.595 52.468 53.050 0.021 0.000 0.912 179 N CB 1.326 39.829 38.487 0.027 0.000 1.177 179 N HN 0.407 nan 8.380 nan 0.000 0.490 180 L N 1.297 122.461 121.223 -0.099 0.000 2.346 180 L HA 0.579 4.918 4.340 -0.001 0.000 0.274 180 L C -0.185 176.457 176.870 -0.380 0.000 1.007 180 L CA -0.858 53.794 54.840 -0.314 0.000 0.818 180 L CB 1.956 43.801 42.059 -0.357 0.000 1.284 180 L HN 0.382 nan 8.230 nan 0.000 0.424 181 K N 2.253 122.308 120.400 -0.575 0.000 2.507 181 K HA 0.566 4.886 4.320 -0.001 0.000 0.252 181 K C -1.824 174.444 176.600 -0.554 0.000 0.943 181 K CA -0.428 55.632 56.287 -0.378 0.000 0.808 181 K CB 1.255 33.647 32.500 -0.181 0.000 1.142 181 K HN 0.339 nan 8.250 nan 0.000 0.426 182 F N 3.681 123.628 119.950 -0.005 0.000 2.382 182 F HA 0.393 4.920 4.527 -0.000 0.000 0.361 182 F C 1.096 176.896 175.800 0.000 0.000 1.109 182 F CA 0.126 58.125 58.000 -0.002 0.000 1.031 182 F CB 1.552 40.550 39.000 -0.003 0.000 1.234 182 F HN 0.927 nan 8.300 nan 0.000 0.445 183 G N 3.321 112.191 108.800 0.117 0.000 2.565 183 G HA2 -0.444 3.516 3.960 -0.001 0.000 0.295 183 G HA3 -0.444 3.516 3.960 -0.001 0.000 0.295 183 G C 0.688 175.620 174.900 0.052 0.000 1.165 183 G CA 0.783 45.929 45.100 0.077 0.000 0.977 183 G HN 0.657 nan 8.290 nan 0.000 0.546 184 N N -0.070 118.665 118.700 0.058 0.000 2.203 184 N HA 0.354 5.093 4.740 -0.001 0.000 0.207 184 N C 0.718 176.259 175.510 0.051 0.000 1.130 184 N CA 0.450 53.521 53.050 0.035 0.000 0.861 184 N CB 0.064 38.565 38.487 0.024 0.000 1.005 184 N HN 0.537 nan 8.380 nan 0.000 0.507 185 M N 1.516 121.179 119.600 0.106 0.000 2.108 185 M HA 0.253 4.732 4.480 -0.001 0.000 0.347 185 M C -0.901 175.483 176.300 0.141 0.000 1.326 185 M CA -0.124 55.266 55.300 0.150 0.000 1.126 185 M CB 0.268 32.985 32.600 0.195 0.000 1.606 185 M HN -0.140 nan 8.290 nan 0.000 0.462 186 K N 3.984 124.432 120.400 0.079 0.000 2.201 186 K HA 0.658 4.977 4.320 -0.001 0.000 0.278 186 K C -1.260 175.388 176.600 0.079 0.000 1.027 186 K CA -0.718 55.596 56.287 0.044 0.000 0.909 186 K CB 1.424 33.919 32.500 -0.008 0.000 1.062 186 K HN 0.511 nan 8.250 nan 0.000 0.465 187 V N 2.322 122.296 119.914 0.099 0.000 2.638 187 V HA 0.270 4.390 4.120 -0.001 0.000 0.306 187 V C -0.728 175.444 176.094 0.130 0.000 1.052 187 V CA -0.835 61.545 62.300 0.133 0.000 0.885 187 V CB 1.810 33.778 31.823 0.242 0.000 0.999 187 V HN 0.811 nan 8.190 nan 0.000 0.424 188 E N 2.653 122.961 120.200 0.180 0.000 2.210 188 E HA 0.640 4.989 4.350 -0.001 0.000 0.266 188 E C -0.690 176.063 176.600 0.256 0.000 0.883 188 E CA -0.480 56.058 56.400 0.230 0.000 0.761 188 E CB 2.012 31.916 29.700 0.341 0.000 1.156 188 E HN 0.829 nan 8.360 nan 0.000 0.412 189 T N 1.397 116.090 114.554 0.231 0.000 2.859 189 T HA 0.600 4.949 4.350 -0.001 0.000 0.281 189 T C -0.753 174.162 174.700 0.359 0.000 1.005 189 T CA -0.715 61.535 62.100 0.250 0.000 1.025 189 T CB 0.854 69.826 68.868 0.173 0.000 0.977 189 T HN 0.343 nan 8.240 nan 0.000 0.458 190 F N 3.367 123.425 119.950 0.181 0.000 2.561 190 F HA 0.543 5.069 4.527 -0.001 0.000 0.313 190 F C -1.910 173.991 175.800 0.168 0.000 1.126 190 F CA -2.198 55.905 58.000 0.173 0.000 0.918 190 F CB 1.714 40.844 39.000 0.218 0.000 1.199 190 F HN 0.774 nan 8.300 nan 0.000 0.444 191 Y N 9.430 129.427 120.300 -0.506 0.000 2.454 191 Y HA 0.463 5.012 4.550 -0.001 0.000 0.345 191 Y C -1.939 173.308 175.900 -1.088 0.000 0.970 191 Y CA -2.881 54.882 58.100 -0.562 0.000 1.204 191 Y CB 1.069 39.360 38.460 -0.281 0.000 1.122 191 Y HN 0.450 nan 8.280 nan 0.000 0.514 192 P HA 0.242 nan 4.420 nan 0.000 0.245 192 P C 0.190 176.944 177.300 -0.909 0.000 1.206 192 P CA 1.225 63.628 63.100 -1.162 0.000 0.781 192 P CB 0.669 32.016 31.700 -0.589 0.000 0.994 193 G N 0.144 108.053 108.800 -1.485 0.000 2.371 193 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.663 193 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.663 193 G C -1.381 173.118 174.900 -0.668 0.000 1.311 193 G CA -1.016 43.477 45.100 -1.013 0.000 0.985 193 G HN 0.086 nan 8.290 nan 0.000 0.566 194 K N 0.041 120.233 120.400 -0.348 0.000 2.355 194 K HA 0.545 4.864 4.320 -0.001 0.000 0.270 194 K C 1.034 177.477 176.600 -0.262 0.000 1.003 194 K CA 0.494 56.594 56.287 -0.312 0.000 0.957 194 K CB 1.266 33.430 32.500 -0.559 0.000 0.939 194 K HN 1.198 nan 8.250 nan 0.000 0.482 195 G N 0.325 108.927 108.800 -0.330 0.000 3.431 195 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.152 195 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.152 195 G C 0.551 174.850 174.900 -1.001 0.000 1.206 195 G CA -0.108 44.596 45.100 -0.660 0.000 1.462 195 G HN 0.725 nan 8.290 nan 0.000 0.729 196 H N 1.410 119.497 119.070 -1.638 0.000 2.387 196 H HA 0.114 4.670 4.556 -0.000 0.000 0.299 196 H C 1.244 176.276 175.328 -0.494 0.000 1.099 196 H CA 2.715 58.002 56.048 -1.268 0.000 1.315 196 H CB -0.122 29.126 29.762 -0.857 0.000 1.380 196 H HN 0.622 nan 8.280 nan 0.000 0.513 197 T N -3.829 110.401 114.554 -0.539 0.000 2.812 197 T HA 0.178 4.527 4.350 -0.001 0.000 0.294 197 T C 0.871 175.497 174.700 -0.124 0.000 1.159 197 T CA -0.398 61.517 62.100 -0.309 0.000 1.008 197 T CB 1.589 70.240 68.868 -0.362 0.000 1.289 197 T HN 0.276 nan 8.240 nan 0.000 0.514 198 E N 0.175 120.368 120.200 -0.012 0.000 2.150 198 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 198 E C 1.030 177.591 176.600 -0.066 0.000 0.985 198 E CA 1.643 57.946 56.400 -0.161 0.000 0.814 198 E CB 0.009 29.655 29.700 -0.090 0.000 0.752 198 E HN 0.734 nan 8.360 nan 0.000 0.466 199 D N 0.075 120.450 120.400 -0.041 0.000 2.369 199 D HA -0.099 4.540 4.640 -0.001 0.000 0.211 199 D C 0.022 176.371 176.300 0.082 0.000 1.077 199 D CA -0.309 53.674 54.000 -0.028 0.000 0.842 199 D CB -0.874 39.882 40.800 -0.073 0.000 0.947 199 D HN 0.241 nan 8.370 nan 0.000 0.509 200 N N 1.705 120.423 118.700 0.030 0.000 2.357 200 N HA 0.026 4.765 4.740 -0.001 0.000 0.257 200 N C 0.445 175.995 175.510 0.066 0.000 1.250 200 N CA 0.017 53.059 53.050 -0.015 0.000 0.862 200 N CB 0.687 39.045 38.487 -0.215 0.000 1.066 200 N HN 0.314 nan 8.380 nan 0.000 0.468 201 I N -1.872 118.741 120.570 0.071 0.000 3.002 201 I HA 0.682 4.852 4.170 -0.001 0.000 0.310 201 I C -0.239 175.917 176.117 0.066 0.000 1.087 201 I CA -1.400 59.946 61.300 0.078 0.000 1.017 201 I CB 1.922 39.998 38.000 0.127 0.000 1.226 201 I HN 0.403 nan 8.210 nan 0.000 0.443 202 V N 1.539 121.518 119.914 0.109 0.000 3.019 202 V HA 0.797 4.916 4.120 -0.001 0.000 0.317 202 V C -0.463 175.746 176.094 0.192 0.000 1.094 202 V CA -0.718 61.670 62.300 0.148 0.000 1.000 202 V CB 1.649 33.591 31.823 0.198 0.000 1.060 202 V HN 0.645 nan 8.190 nan 0.000 0.443 203 V N 2.371 122.378 119.914 0.155 0.000 2.604 203 V HA 0.501 4.621 4.120 -0.001 0.000 0.305 203 V C -0.887 175.308 176.094 0.169 0.000 1.043 203 V CA -0.359 62.038 62.300 0.160 0.000 0.888 203 V CB 1.869 33.755 31.823 0.105 0.000 0.995 203 V HN 1.067 nan 8.190 nan 0.000 0.429 204 W N 6.357 127.600 121.300 -0.095 0.000 2.656 204 W HA 0.721 5.380 4.660 -0.000 0.000 0.327 204 W C -1.922 174.553 176.519 -0.074 0.000 1.041 204 W CA -0.648 56.562 57.345 -0.226 0.000 1.229 204 W CB 1.646 30.768 29.460 -0.563 0.000 1.397 204 W HN 0.468 nan 8.180 nan 0.000 0.479 210 Q N -0.206 119.365 119.800 -0.381 0.000 2.435 210 Q HA 0.117 4.457 4.340 -0.001 0.000 0.207 210 Q C 0.001 175.575 176.000 -0.709 0.000 0.956 210 Q CA 0.912 56.390 55.803 -0.542 0.000 0.917 210 Q CB -0.011 28.294 28.738 -0.721 0.000 0.997 210 Q HN 0.503 nan 8.270 nan 0.000 0.497 216 I N 1.690 121.923 120.570 -0.561 0.000 2.359 216 I HA 0.375 4.545 4.170 -0.001 0.000 0.294 216 I C -0.666 175.357 176.117 -0.156 0.000 0.987 216 I CA -0.775 60.386 61.300 -0.231 0.000 1.225 216 I CB 1.539 39.430 38.000 -0.181 0.000 1.366 216 I HN -0.002 nan 8.210 nan 0.000 0.466 217 L N 7.968 129.244 121.223 0.087 0.000 2.322 217 L HA 0.485 4.825 4.340 -0.001 0.000 0.281 217 L C -0.703 176.218 176.870 0.085 0.000 1.014 217 L CA -0.369 54.586 54.840 0.191 0.000 0.815 217 L CB 1.734 43.954 42.059 0.267 0.000 1.247 217 L HN 0.293 nan 8.230 nan 0.000 0.421 218 V N 6.203 126.159 119.914 0.070 0.000 2.304 218 V HA 0.319 4.439 4.120 -0.001 0.000 0.262 218 V C 1.257 177.387 176.094 0.060 0.000 1.061 218 V CA 0.258 62.580 62.300 0.036 0.000 0.872 218 V CB 0.457 32.289 31.823 0.015 0.000 1.077 218 V HN 0.996 nan 8.190 nan 0.000 0.480 219 G N 3.002 111.839 108.800 0.061 0.000 2.511 219 G HA2 0.343 4.303 3.960 -0.001 0.000 0.217 219 G HA3 0.343 4.303 3.960 -0.001 0.000 0.217 219 G C 0.994 175.918 174.900 0.040 0.000 1.133 219 G CA 0.728 45.873 45.100 0.076 0.000 0.792 219 G HN 1.213 nan 8.290 nan 0.000 0.539 220 G N -0.712 108.093 108.800 0.009 0.000 2.575 220 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.267 220 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.267 220 G C 1.017 175.888 174.900 -0.049 0.000 1.264 220 G CA 0.283 45.365 45.100 -0.029 0.000 0.935 220 G HN 0.683 nan 8.290 nan 0.000 0.568 221 C N -0.072 119.148 119.300 -0.133 0.000 2.511 221 C HA 0.225 4.685 4.460 -0.001 0.000 0.277 221 C C 2.748 177.641 174.990 -0.162 0.000 1.451 221 C CA 1.015 59.880 59.018 -0.256 0.000 1.735 221 C CB -1.522 25.837 27.740 -0.636 0.000 1.704 221 C HN 0.606 nan 8.230 nan 0.000 0.571 222 L N 0.589 121.789 121.223 -0.038 0.000 2.395 222 L HA 0.165 4.504 4.340 -0.001 0.000 0.218 222 L C 0.559 177.686 176.870 0.429 0.000 1.130 222 L CA 1.490 56.411 54.840 0.135 0.000 0.826 222 L CB 0.114 42.184 42.059 0.019 0.000 0.941 222 L HN 0.133 nan 8.230 nan 0.000 0.451 223 V N 1.185 121.237 119.914 0.231 0.000 2.448 223 V HA 0.397 4.517 4.120 -0.001 0.000 0.295 223 V C -0.267 175.924 176.094 0.162 0.000 1.025 223 V CA -1.056 61.361 62.300 0.194 0.000 0.859 223 V CB 1.487 33.392 31.823 0.137 0.000 0.988 223 V HN -0.042 nan 8.190 nan 0.000 0.431 224 K N 2.341 122.827 120.400 0.144 0.000 2.098 224 K HA 0.520 4.839 4.320 -0.001 0.000 0.261 224 K C 0.454 177.172 176.600 0.197 0.000 0.987 224 K CA -0.288 56.088 56.287 0.149 0.000 0.916 224 K CB 1.618 34.164 32.500 0.076 0.000 1.039 224 K HN 0.823 nan 8.250 nan 0.000 0.455 225 S N -0.515 115.289 115.700 0.173 0.000 2.624 225 S HA 0.009 4.479 4.470 -0.001 0.000 0.263 225 S C 1.365 176.019 174.600 0.091 0.000 1.287 225 S CA -0.147 58.129 58.200 0.127 0.000 0.990 225 S CB 0.916 64.175 63.200 0.099 0.000 0.950 225 S HN 0.585 nan 8.310 nan 0.000 0.561 226 T N 0.939 115.467 114.554 -0.043 0.000 2.803 226 T HA -0.106 4.243 4.350 -0.001 0.000 0.269 226 T C 1.637 176.184 174.700 -0.256 0.000 1.052 226 T CA 1.983 63.927 62.100 -0.259 0.000 1.136 226 T CB -0.819 67.952 68.868 -0.162 0.000 0.864 226 T HN 0.654 nan 8.240 nan 0.000 0.467 227 S N 0.554 116.215 115.700 -0.065 0.000 2.503 227 S HA 0.481 4.950 4.470 -0.001 0.000 0.217 227 S C 0.876 175.511 174.600 0.057 0.000 0.999 227 S CA 0.100 58.292 58.200 -0.014 0.000 0.914 227 S CB 0.072 63.277 63.200 0.007 0.000 0.782 227 S HN 0.669 nan 8.310 nan 0.000 0.520 228 A N 2.020 124.914 122.820 0.123 0.000 2.488 228 A HA 0.282 4.602 4.320 -0.001 0.000 0.249 228 A C 0.919 178.612 177.584 0.182 0.000 1.083 228 A CA 0.075 52.199 52.037 0.145 0.000 0.768 228 A CB 0.258 19.348 19.000 0.150 0.000 1.017 228 A HN 0.110 nan 8.150 nan 0.000 0.496 229 K N 1.198 121.651 120.400 0.088 0.000 2.402 229 K HA 0.134 4.454 4.320 -0.001 0.000 0.204 229 K C -0.830 175.771 176.600 0.002 0.000 1.056 229 K CA 0.212 56.531 56.287 0.054 0.000 1.069 229 K CB 0.499 33.024 32.500 0.042 0.000 0.888 229 K HN 0.878 nan 8.250 nan 0.000 0.546 230 D N -0.410 119.994 120.400 0.007 0.000 2.457 230 D HA 0.222 4.862 4.640 -0.001 0.000 0.240 230 D C 0.888 177.185 176.300 -0.005 0.000 1.041 230 D CA -0.705 53.292 54.000 -0.004 0.000 0.861 230 D CB 1.145 41.952 40.800 0.012 0.000 1.394 230 D HN -0.238 nan 8.370 nan 0.000 0.473 231 L N 0.594 121.813 121.223 -0.006 0.000 2.492 231 L HA 0.299 4.638 4.340 -0.001 0.000 0.223 231 L C 1.409 178.400 176.870 0.202 0.000 1.132 231 L CA 0.720 55.578 54.840 0.030 0.000 0.850 231 L CB -0.695 41.342 42.059 -0.038 0.000 0.966 231 L HN 0.858 nan 8.230 nan 0.000 0.454 232 G N 0.553 109.437 108.800 0.140 0.000 2.508 232 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.220 232 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.220 232 G C -0.228 174.781 174.900 0.183 0.000 1.287 232 G CA -0.268 44.925 45.100 0.154 0.000 0.916 232 G HN 0.229 nan 8.290 nan 0.000 0.574 233 N N 0.850 119.677 118.700 0.212 0.000 2.438 233 N HA 0.243 4.982 4.740 -0.001 0.000 0.267 233 N C 1.361 176.985 175.510 0.189 0.000 1.222 233 N CA 0.745 53.892 53.050 0.163 0.000 0.930 233 N CB 1.067 39.634 38.487 0.133 0.000 1.083 233 N HN 1.472 nan 8.380 nan 0.000 0.476 234 V N 1.575 121.570 119.914 0.135 0.000 3.427 234 V HA 0.372 4.492 4.120 -0.001 0.000 0.305 234 V C 1.720 177.834 176.094 0.034 0.000 1.412 234 V CA 0.399 62.775 62.300 0.127 0.000 1.086 234 V CB -0.337 31.578 31.823 0.154 0.000 0.964 234 V HN 0.529 nan 8.190 nan 0.000 0.439 235 A N 0.937 123.771 122.820 0.023 0.000 1.930 235 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 235 A C 1.709 179.264 177.584 -0.048 0.000 1.175 235 A CA 2.025 54.056 52.037 -0.010 0.000 0.627 235 A CB -0.371 18.634 19.000 0.008 0.000 0.815 235 A HN 0.572 nan 8.150 nan 0.000 0.443 236 D N -0.535 119.849 120.400 -0.027 0.000 2.369 236 D HA 0.374 5.014 4.640 -0.001 0.000 0.211 236 D C 0.598 176.828 176.300 -0.117 0.000 1.077 236 D CA 0.641 54.614 54.000 -0.046 0.000 0.842 236 D CB 0.151 40.988 40.800 0.062 0.000 0.947 236 D HN 0.412 nan 8.370 nan 0.000 0.509 237 A N 0.260 123.001 122.820 -0.133 0.000 2.286 237 A HA 0.455 4.774 4.320 -0.001 0.000 0.286 237 A C -0.967 176.521 177.584 -0.161 0.000 1.097 237 A CA -0.350 51.630 52.037 -0.094 0.000 0.821 237 A CB 0.445 19.466 19.000 0.035 0.000 1.076 237 A HN 0.036 nan 8.150 nan 0.000 0.490 238 Y N 1.991 122.276 120.300 -0.026 0.000 2.919 238 Y HA 0.295 4.844 4.550 -0.001 0.000 0.341 238 Y C 1.223 177.211 175.900 0.148 0.000 1.045 238 Y CA -0.583 57.537 58.100 0.034 0.000 1.218 238 Y CB 0.650 39.103 38.460 -0.012 0.000 1.137 238 Y HN 0.337 nan 8.280 nan 0.000 0.577 239 V N 1.018 121.093 119.914 0.268 0.000 2.282 239 V HA -0.382 3.738 4.120 -0.001 0.000 0.249 239 V C 2.367 178.611 176.094 0.251 0.000 1.057 239 V CA 2.433 64.929 62.300 0.326 0.000 1.032 239 V CB -0.213 31.719 31.823 0.181 0.000 0.645 239 V HN 0.776 nan 8.190 nan 0.000 0.447 240 N N -0.014 118.790 118.700 0.173 0.000 2.188 240 N HA -0.185 4.554 4.740 -0.001 0.000 0.184 240 N C 1.820 177.418 175.510 0.147 0.000 1.018 240 N CA 1.580 54.706 53.050 0.128 0.000 0.858 240 N CB 0.045 38.588 38.487 0.093 0.000 0.989 240 N HN 0.635 nan 8.380 nan 0.000 0.426 241 E N -0.814 119.497 120.200 0.185 0.000 2.299 241 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 241 E C 1.483 178.194 176.600 0.184 0.000 0.998 241 E CA -0.142 56.343 56.400 0.141 0.000 0.851 241 E CB -0.139 29.619 29.700 0.096 0.000 0.795 241 E HN 0.430 nan 8.360 nan 0.000 0.492 242 W N 2.130 123.451 121.300 0.034 0.000 2.304 242 W HA -0.253 4.407 4.660 -0.001 0.000 0.315 242 W C 2.127 178.642 176.519 -0.007 0.000 1.233 242 W CA 1.762 59.117 57.345 0.017 0.000 1.261 242 W CB -0.628 28.853 29.460 0.036 0.000 1.150 242 W HN -0.015 nan 8.180 nan 0.000 0.494 243 S N -0.305 115.550 115.700 0.257 0.000 2.370 243 S HA -0.193 4.277 4.470 -0.001 0.000 0.226 243 S C 1.735 176.393 174.600 0.096 0.000 1.033 243 S CA 2.229 60.498 58.200 0.114 0.000 1.011 243 S CB -0.714 62.509 63.200 0.039 0.000 0.852 243 S HN 0.276 nan 8.310 nan 0.000 0.457 244 T N 1.895 116.497 114.554 0.080 0.000 2.788 244 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 244 T C 2.116 176.829 174.700 0.022 0.000 1.044 244 T CA 1.426 63.548 62.100 0.037 0.000 1.139 244 T CB -0.340 68.539 68.868 0.018 0.000 0.867 244 T HN 0.343 nan 8.240 nan 0.000 0.454 245 S N 1.031 116.744 115.700 0.021 0.000 2.383 245 S HA 0.069 4.538 4.470 -0.001 0.000 0.227 245 S C 2.019 176.634 174.600 0.026 0.000 1.026 245 S CA 0.712 58.883 58.200 -0.047 0.000 0.981 245 S CB -0.334 62.790 63.200 -0.127 0.000 0.818 245 S HN 0.421 nan 8.310 nan 0.000 0.472 246 I N 1.534 122.173 120.570 0.116 0.000 2.315 246 I HA -0.120 4.049 4.170 -0.001 0.000 0.248 246 I C 2.435 178.603 176.117 0.085 0.000 1.117 246 I CA 0.959 62.337 61.300 0.130 0.000 1.404 246 I CB -0.230 37.866 38.000 0.160 0.000 1.071 246 I HN 0.193 nan 8.210 nan 0.000 0.419 247 E N 0.807 121.042 120.200 0.059 0.000 2.153 247 E HA -0.172 4.178 4.350 -0.001 0.000 0.194 247 E C 1.772 178.387 176.600 0.026 0.000 0.988 247 E CA 0.911 57.331 56.400 0.033 0.000 0.811 247 E CB -0.405 29.307 29.700 0.020 0.000 0.746 247 E HN 0.507 nan 8.360 nan 0.000 0.466 248 N N 0.532 119.256 118.700 0.040 0.000 2.244 248 N HA -0.103 4.637 4.740 -0.001 0.000 0.183 248 N C 1.995 177.570 175.510 0.108 0.000 1.016 248 N CA 0.653 53.743 53.050 0.067 0.000 0.866 248 N CB -0.236 38.306 38.487 0.092 0.000 0.980 248 N HN 0.019 nan 8.380 nan 0.000 0.430 249 V N 1.464 121.472 119.914 0.157 0.000 2.379 249 V HA -0.113 4.007 4.120 -0.001 0.000 0.245 249 V C 2.367 178.494 176.094 0.055 0.000 1.044 249 V CA 1.031 63.452 62.300 0.202 0.000 1.036 249 V CB -0.469 31.505 31.823 0.252 0.000 0.664 249 V HN 0.203 nan 8.190 nan 0.000 0.453 250 L N -0.492 120.757 121.223 0.043 0.000 2.083 250 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 250 L C 2.544 179.377 176.870 -0.062 0.000 1.083 250 L CA 1.669 56.515 54.840 0.010 0.000 0.752 250 L CB -0.520 41.553 42.059 0.024 0.000 0.899 250 L HN 0.290 nan 8.230 nan 0.000 0.433 251 K N -0.526 119.820 120.400 -0.091 0.000 2.103 251 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 251 K C 2.234 178.680 176.600 -0.256 0.000 1.052 251 K CA 0.775 56.983 56.287 -0.133 0.000 0.945 251 K CB -0.047 32.392 32.500 -0.102 0.000 0.722 251 K HN 0.157 nan 8.250 nan 0.000 0.443 252 R N 0.265 120.513 120.500 -0.419 0.000 2.057 252 R HA -0.075 4.264 4.340 -0.001 0.000 0.229 252 R C -0.035 175.730 176.300 -0.893 0.000 1.136 252 R CA 1.204 56.827 56.100 -0.795 0.000 0.952 252 R CB 0.125 29.615 30.300 -1.350 0.000 0.848 252 R HN 0.046 nan 8.270 nan 0.000 0.430 253 Y N 0.537 120.569 120.300 -0.447 0.000 2.491 253 Y HA 0.366 4.916 4.550 -0.000 0.000 0.334 253 Y C 0.427 176.144 175.900 -0.305 0.000 0.969 253 Y CA -0.749 56.994 58.100 -0.595 0.000 1.241 253 Y CB 1.313 39.154 38.460 -1.032 0.000 1.105 253 Y HN -0.077 nan 8.280 nan 0.000 0.503 254 R N 1.211 121.656 120.500 -0.092 0.000 2.359 254 R HA 0.161 4.501 4.340 -0.001 0.000 0.231 254 R C -0.165 176.161 176.300 0.043 0.000 0.913 254 R CA 0.113 56.198 56.100 -0.023 0.000 1.075 254 R CB 0.353 30.628 30.300 -0.041 0.000 1.087 254 R HN 0.532 nan 8.270 nan 0.000 0.515 255 N N 1.096 119.859 118.700 0.105 0.000 2.610 255 N HA 0.216 4.955 4.740 -0.001 0.000 0.307 255 N C -0.652 175.039 175.510 0.301 0.000 1.813 255 N CA -0.098 53.056 53.050 0.173 0.000 0.901 255 N CB 0.910 39.500 38.487 0.173 0.000 1.354 255 N HN 0.047 nan 8.380 nan 0.000 0.491 256 I N 0.739 121.470 120.570 0.269 0.000 2.556 256 I HA 0.013 4.183 4.170 -0.001 0.000 0.284 256 I C 1.212 177.458 176.117 0.215 0.000 1.114 256 I CA -0.000 61.511 61.300 0.352 0.000 1.418 256 I CB 0.631 38.782 38.000 0.251 0.000 1.394 256 I HN 0.072 nan 8.210 nan 0.000 0.552 257 N N 4.060 122.869 118.700 0.181 0.000 2.531 257 N HA 0.250 4.990 4.740 -0.001 0.000 0.223 257 N C 0.075 175.626 175.510 0.069 0.000 1.023 257 N CA 0.291 53.396 53.050 0.093 0.000 1.124 257 N CB -0.013 38.506 38.487 0.053 0.000 1.427 257 N HN 0.670 nan 8.380 nan 0.000 0.558 258 A N 0.786 123.632 122.820 0.044 0.000 2.312 258 A HA 0.674 4.993 4.320 -0.001 0.000 0.328 258 A C -0.736 176.875 177.584 0.046 0.000 1.158 258 A CA -0.382 51.670 52.037 0.025 0.000 0.821 258 A CB 1.091 20.081 19.000 -0.017 0.000 1.170 258 A HN 0.018 nan 8.150 nan 0.000 0.490 259 V N 2.662 122.603 119.914 0.045 0.000 2.483 259 V HA 0.350 4.469 4.120 -0.001 0.000 0.297 259 V C -0.493 175.620 176.094 0.032 0.000 1.027 259 V CA -0.517 61.818 62.300 0.059 0.000 0.855 259 V CB 1.663 33.534 31.823 0.080 0.000 0.995 259 V HN 0.642 nan 8.190 nan 0.000 0.424 260 V N 8.020 127.946 119.914 0.019 0.000 2.364 260 V HA 0.375 4.495 4.120 -0.001 0.000 0.272 260 V C -1.888 174.209 176.094 0.005 0.000 1.036 260 V CA -1.514 60.783 62.300 -0.004 0.000 0.880 260 V CB 1.476 33.277 31.823 -0.037 0.000 0.991 260 V HN 0.713 nan 8.190 nan 0.000 0.460 261 P HA 0.202 nan 4.420 nan 0.000 0.278 261 P C 0.975 178.257 177.300 -0.030 0.000 1.258 261 P CA -0.180 62.937 63.100 0.027 0.000 0.811 261 P CB 1.529 33.268 31.700 0.065 0.000 1.063 262 G N 0.228 108.999 108.800 -0.049 0.000 2.432 262 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.219 262 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.219 262 G C 0.484 175.109 174.900 -0.459 0.000 1.135 262 G CA 0.754 45.723 45.100 -0.218 0.000 0.767 262 G HN 0.633 nan 8.290 nan 0.000 0.550 263 H N -1.080 118.015 119.070 0.042 0.000 2.865 263 H HA 0.509 5.064 4.556 -0.001 0.000 0.362 263 H C 0.495 175.865 175.328 0.069 0.000 1.114 263 H CA -0.070 56.024 56.048 0.076 0.000 1.208 263 H CB 1.650 31.476 29.762 0.108 0.000 1.727 263 H HN 0.518 nan 8.280 nan 0.000 0.534 264 G N 2.244 111.147 108.800 0.171 0.000 2.483 264 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.521 264 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.521 264 G C -0.606 174.335 174.900 0.068 0.000 1.278 264 G CA -0.854 44.315 45.100 0.114 0.000 0.965 264 G HN 0.451 nan 8.290 nan 0.000 0.504 278 G N 2.396 111.204 108.800 0.013 0.000 3.214 278 G HA2 0.854 4.814 3.960 -0.001 0.000 0.188 278 G HA3 0.854 4.814 3.960 -0.001 0.000 0.188 278 G C -1.358 173.558 174.900 0.025 0.000 1.126 278 G CA 0.503 45.612 45.100 0.015 0.000 0.796 278 G HN 0.826 nan 8.290 nan 0.000 0.631 279 D N -1.542 118.879 120.400 0.035 0.000 2.846 279 D HA 0.246 4.885 4.640 -0.001 0.000 0.273 279 D C 1.128 177.467 176.300 0.065 0.000 1.145 279 D CA -0.684 53.346 54.000 0.049 0.000 1.091 279 D CB 0.845 41.669 40.800 0.041 0.000 1.364 279 D HN 0.397 nan 8.370 nan 0.000 0.613 280 K N -0.487 119.957 120.400 0.073 0.000 2.218 280 K HA -0.100 4.220 4.320 -0.001 0.000 0.205 280 K C 1.841 178.483 176.600 0.070 0.000 1.046 280 K CA 1.609 57.944 56.287 0.079 0.000 0.933 280 K CB -0.868 31.676 32.500 0.075 0.000 0.728 280 K HN 0.513 nan 8.250 nan 0.000 0.454 281 G N 1.240 110.075 108.800 0.058 0.000 2.479 281 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.220 281 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.220 281 G C 1.383 176.334 174.900 0.085 0.000 1.115 281 G CA 0.596 45.730 45.100 0.057 0.000 0.757 281 G HN 0.238 nan 8.290 nan 0.000 0.560 282 L N -0.661 120.615 121.223 0.088 0.000 2.093 282 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 282 L C 2.696 179.649 176.870 0.137 0.000 1.085 282 L CA 0.290 55.207 54.840 0.128 0.000 0.755 282 L CB -0.301 41.821 42.059 0.105 0.000 0.904 282 L HN 0.163 nan 8.230 nan 0.000 0.435 283 L N -0.649 120.637 121.223 0.104 0.000 2.093 283 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 283 L C 2.332 179.237 176.870 0.057 0.000 1.085 283 L CA 1.475 56.367 54.840 0.087 0.000 0.755 283 L CB -0.529 41.585 42.059 0.092 0.000 0.904 283 L HN 0.147 nan 8.230 nan 0.000 0.435 284 L N -1.603 119.660 121.223 0.066 0.000 2.093 284 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 284 L C 2.661 179.560 176.870 0.048 0.000 1.085 284 L CA 1.118 55.986 54.840 0.046 0.000 0.755 284 L CB -0.807 41.283 42.059 0.051 0.000 0.904 284 L HN 0.347 nan 8.230 nan 0.000 0.435 285 H N 0.331 119.393 119.070 -0.013 0.000 2.353 285 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 285 H C 2.118 177.413 175.328 -0.056 0.000 1.090 285 H CA 2.184 58.216 56.048 -0.026 0.000 1.327 285 H CB -0.194 29.560 29.762 -0.012 0.000 1.383 285 H HN 0.089 nan 8.280 nan 0.000 0.508 286 T N 0.912 115.340 114.554 -0.211 0.000 2.777 286 T HA -0.076 4.273 4.350 -0.001 0.000 0.266 286 T C 2.276 176.776 174.700 -0.334 0.000 1.040 286 T CA 1.302 63.203 62.100 -0.332 0.000 1.141 286 T CB -0.280 68.490 68.868 -0.163 0.000 0.868 286 T HN 0.243 nan 8.240 nan 0.000 0.444 287 L N 0.876 121.985 121.223 -0.191 0.000 2.083 287 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 287 L C 2.542 179.316 176.870 -0.162 0.000 1.083 287 L CA 1.253 55.999 54.840 -0.157 0.000 0.752 287 L CB -0.478 41.541 42.059 -0.067 0.000 0.899 287 L HN 0.226 nan 8.230 nan 0.000 0.433 288 D N 0.309 120.618 120.400 -0.152 0.000 2.117 288 D HA -0.171 4.468 4.640 -0.001 0.000 0.198 288 D C 2.281 178.476 176.300 -0.175 0.000 0.982 288 D CA 1.202 55.128 54.000 -0.124 0.000 0.828 288 D CB 0.008 40.769 40.800 -0.065 0.000 0.967 288 D HN 0.188 nan 8.370 nan 0.000 0.464 289 L N -0.172 120.878 121.223 -0.289 0.000 2.131 289 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 289 L C 2.445 179.160 176.870 -0.258 0.000 1.092 289 L CA 0.578 55.245 54.840 -0.288 0.000 0.759 289 L CB -0.299 41.519 42.059 -0.402 0.000 0.903 289 L HN 0.165 nan 8.230 nan 0.000 0.435 290 L N -0.811 120.231 121.223 -0.302 0.000 2.313 290 L HA -0.064 4.276 4.340 -0.001 0.000 0.214 290 L C 1.458 178.242 176.870 -0.144 0.000 1.119 290 L CA 0.406 55.088 54.840 -0.265 0.000 0.809 290 L CB -0.293 41.567 42.059 -0.333 0.000 0.933 290 L HN 0.159 nan 8.230 nan 0.000 0.449 291 K N 0.000 120.329 120.400 -0.118 0.000 2.780 291 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 291 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543