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 1yl3_1_H DATA FIRST_RESID 7 DATA SEQUENCE PIEIPAGVTV TVNGNTVTVK GPKGELTRTF HPDMTITVEG NVITVTRPSD DATA SEQUENCE EKHHRALHGT TRSLLANMVE GVSKGYEKAL ELVGVGYRAS KQGKKLVLSV DATA SEQUENCE GYSHPVEIEP EEGLEIEVPS QTKIIVKGAD KQRVGELAAN IRAVRPPEPY DATA SEQUENCE KGKGIRYEGE LVRL 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.303 177.300 0.005 0.000 1.155 7 P CA 0.000 63.105 63.100 0.009 0.000 0.800 7 P CB 0.000 31.708 31.700 0.014 0.000 0.726 8 I N 0.707 121.275 120.570 -0.004 0.000 3.149 8 I HA 0.288 4.458 4.170 -0.000 0.000 0.310 8 I C 0.072 176.182 176.117 -0.013 0.000 1.343 8 I CA -1.026 60.271 61.300 -0.005 0.000 0.955 8 I CB 3.013 41.010 38.000 -0.005 0.000 1.309 8 I HN 0.438 nan 8.210 nan 0.000 0.478 9 E N 2.047 122.241 120.200 -0.012 0.000 2.267 9 E HA 0.607 4.957 4.350 -0.000 0.000 0.258 9 E C -0.748 175.840 176.600 -0.021 0.000 1.074 9 E CA -0.620 55.771 56.400 -0.015 0.000 0.915 9 E CB 2.254 31.947 29.700 -0.011 0.000 1.186 9 E HN 0.488 nan 8.360 nan 0.000 0.439 10 I N 1.638 122.195 120.570 -0.022 0.000 2.956 10 I HA 0.176 4.346 4.170 -0.000 0.000 0.311 10 I C -2.301 173.803 176.117 -0.021 0.000 1.436 10 I CA -2.507 58.777 61.300 -0.027 0.000 0.872 10 I CB 1.045 39.024 38.000 -0.036 0.000 2.099 10 I HN 0.419 nan 8.210 nan 0.000 0.624 11 P HA -0.221 nan 4.420 nan 0.000 0.278 11 P C 0.185 177.477 177.300 -0.014 0.000 1.241 11 P CA 0.273 63.364 63.100 -0.014 0.000 0.823 11 P CB 0.430 32.121 31.700 -0.014 0.000 0.791 12 A N 1.238 124.051 122.820 -0.012 0.000 2.642 12 A HA 0.225 4.545 4.320 -0.000 0.000 0.228 12 A C 1.869 179.447 177.584 -0.011 0.000 1.045 12 A CA 1.269 53.299 52.037 -0.011 0.000 0.760 12 A CB -1.563 17.431 19.000 -0.010 0.000 0.958 12 A HN 1.086 nan 8.150 nan 0.000 0.505 13 G N 0.199 108.993 108.800 -0.010 0.000 2.262 13 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.269 13 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.269 13 G C 0.565 175.459 174.900 -0.010 0.000 0.984 13 G CA 0.648 45.743 45.100 -0.008 0.000 0.649 13 G HN 1.722 nan 8.290 nan 0.000 0.548 14 V N 2.127 122.033 119.914 -0.013 0.000 2.529 14 V HA 0.221 4.341 4.120 -0.000 0.000 0.249 14 V C 1.321 177.404 176.094 -0.020 0.000 1.021 14 V CA 1.406 63.696 62.300 -0.017 0.000 1.203 14 V CB -0.248 31.561 31.823 -0.022 0.000 1.136 14 V HN 0.545 nan 8.190 nan 0.000 0.474 15 T N 5.196 119.741 114.554 -0.016 0.000 2.729 15 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 15 T C -0.358 174.328 174.700 -0.024 0.000 0.928 15 T CA -0.395 61.695 62.100 -0.017 0.000 1.045 15 T CB 0.632 69.494 68.868 -0.010 0.000 0.902 15 T HN 0.268 nan 8.240 nan 0.000 0.500 16 V N 6.748 126.643 119.914 -0.032 0.000 2.275 16 V HA 0.300 4.420 4.120 -0.000 0.000 0.272 16 V C 0.527 176.598 176.094 -0.038 0.000 1.028 16 V CA -0.691 61.580 62.300 -0.048 0.000 0.810 16 V CB 1.111 32.894 31.823 -0.067 0.000 1.043 16 V HN 0.988 nan 8.190 nan 0.000 0.453 17 T N 4.758 119.296 114.554 -0.027 0.000 2.728 17 T HA 0.420 4.770 4.350 -0.000 0.000 0.296 17 T C -0.019 174.675 174.700 -0.010 0.000 0.940 17 T CA -0.193 61.899 62.100 -0.012 0.000 1.013 17 T CB 1.099 69.968 68.868 0.001 0.000 0.912 17 T HN 0.321 nan 8.240 nan 0.000 0.484 18 V N 6.795 126.704 119.914 -0.008 0.000 2.347 18 V HA 0.603 4.723 4.120 -0.000 0.000 0.280 18 V C 0.075 176.182 176.094 0.021 0.000 1.021 18 V CA -0.965 61.337 62.300 0.004 0.000 0.847 18 V CB 0.379 32.197 31.823 -0.008 0.000 0.990 18 V HN 1.017 nan 8.190 nan 0.000 0.444 19 N N 3.238 121.961 118.700 0.039 0.000 3.043 19 N HA 0.393 5.133 4.740 -0.000 0.000 0.243 19 N C 0.407 175.947 175.510 0.050 0.000 1.347 19 N CA -0.019 53.053 53.050 0.038 0.000 0.896 19 N CB 1.723 40.226 38.487 0.027 0.000 1.501 19 N HN 0.883 nan 8.380 nan 0.000 0.504 20 G N 1.946 110.772 108.800 0.043 0.000 4.825 20 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.224 20 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.224 20 G C 0.290 175.227 174.900 0.061 0.000 1.356 20 G CA 1.571 46.698 45.100 0.046 0.000 0.966 20 G HN 1.702 nan 8.290 nan 0.000 0.690 21 N N -1.124 117.626 118.700 0.084 0.000 3.425 21 N HA -0.019 4.721 4.740 -0.000 0.000 0.149 21 N C -0.077 175.537 175.510 0.173 0.000 1.069 21 N CA 0.982 54.107 53.050 0.124 0.000 2.838 21 N CB -1.092 37.467 38.487 0.120 0.000 1.157 21 N HN 0.843 nan 8.380 nan 0.000 0.791 22 T N 0.410 115.050 114.554 0.143 0.000 2.936 22 T HA 0.760 5.110 4.350 -0.000 0.000 0.282 22 T C -0.130 174.667 174.700 0.162 0.000 1.003 22 T CA -0.564 61.639 62.100 0.172 0.000 1.005 22 T CB 2.648 71.582 68.868 0.109 0.000 1.097 22 T HN 0.001 nan 8.240 nan 0.000 0.532 23 V N 1.942 121.960 119.914 0.173 0.000 2.567 23 V HA 0.414 4.534 4.120 -0.000 0.000 0.298 23 V C 0.143 176.266 176.094 0.048 0.000 1.047 23 V CA -1.101 61.231 62.300 0.054 0.000 0.880 23 V CB 1.741 33.503 31.823 -0.101 0.000 1.009 23 V HN 1.170 nan 8.190 nan 0.000 0.429 24 T N 1.860 116.430 114.554 0.026 0.000 2.856 24 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 24 T C -0.481 174.220 174.700 0.001 0.000 0.980 24 T CA -0.624 61.491 62.100 0.026 0.000 1.091 24 T CB 1.642 70.523 68.868 0.022 0.000 0.936 24 T HN 0.348 nan 8.240 nan 0.000 0.503 25 V N 3.366 123.284 119.914 0.006 0.000 2.398 25 V HA 0.484 4.604 4.120 -0.000 0.000 0.282 25 V C -0.593 175.504 176.094 0.005 0.000 1.014 25 V CA -0.797 61.497 62.300 -0.010 0.000 0.838 25 V CB 1.373 33.182 31.823 -0.024 0.000 1.018 25 V HN 0.881 nan 8.190 nan 0.000 0.432 26 K N 2.790 123.191 120.400 0.000 0.000 2.378 26 K HA 0.907 5.227 4.320 -0.000 0.000 0.252 26 K C 0.040 176.641 176.600 0.001 0.000 0.931 26 K CA -0.280 56.010 56.287 0.005 0.000 0.794 26 K CB 2.414 34.919 32.500 0.007 0.000 1.181 26 K HN 0.857 nan 8.250 nan 0.000 0.425 27 G N 1.935 110.738 108.800 0.005 0.000 2.559 27 G HA2 0.415 4.375 3.960 -0.000 0.000 0.291 27 G HA3 0.415 4.375 3.960 -0.000 0.000 0.291 27 G C -2.843 172.059 174.900 0.004 0.000 1.424 27 G CA -1.229 43.872 45.100 0.002 0.000 0.786 27 G HN 0.375 nan 8.290 nan 0.000 0.485 28 P HA -0.303 nan 4.420 nan 0.000 0.291 28 P C 0.628 177.931 177.300 0.005 0.000 1.864 28 P CA 1.396 64.496 63.100 0.001 0.000 1.676 28 P CB 0.047 31.745 31.700 -0.004 0.000 0.342 29 K N -0.319 120.083 120.400 0.004 0.000 2.942 29 K HA 0.172 4.492 4.320 -0.000 0.000 0.249 29 K C 0.701 177.310 176.600 0.016 0.000 0.911 29 K CA 0.673 56.965 56.287 0.008 0.000 1.100 29 K CB -1.326 31.177 32.500 0.005 0.000 0.952 29 K HN 0.498 nan 8.250 nan 0.000 0.467 30 G N 1.531 110.341 108.800 0.017 0.000 3.446 30 G HA2 0.109 4.069 3.960 -0.000 0.000 0.314 30 G HA3 0.109 4.069 3.960 -0.000 0.000 0.314 30 G C -1.512 173.403 174.900 0.024 0.000 1.539 30 G CA -0.621 44.496 45.100 0.027 0.000 0.848 30 G HN 0.307 nan 8.290 nan 0.000 0.488 31 E N 1.841 122.056 120.200 0.025 0.000 2.063 31 E HA 0.446 4.796 4.350 -0.000 0.000 0.265 31 E C -0.578 176.039 176.600 0.029 0.000 0.919 31 E CA -0.398 56.015 56.400 0.022 0.000 0.756 31 E CB 2.399 32.109 29.700 0.017 0.000 1.120 31 E HN 0.465 nan 8.360 nan 0.000 0.414 32 L N 2.129 123.372 121.223 0.033 0.000 2.309 32 L HA 0.696 5.036 4.340 -0.000 0.000 0.261 32 L C -1.051 175.846 176.870 0.045 0.000 1.021 32 L CA -0.410 54.456 54.840 0.043 0.000 0.823 32 L CB 2.311 44.404 42.059 0.057 0.000 1.366 32 L HN 0.484 nan 8.230 nan 0.000 0.423 33 T N 0.037 114.626 114.554 0.057 0.000 3.186 33 T HA 0.449 4.799 4.350 -0.000 0.000 0.320 33 T C -0.695 174.062 174.700 0.094 0.000 0.955 33 T CA -0.744 61.396 62.100 0.066 0.000 1.030 33 T CB 1.142 70.039 68.868 0.048 0.000 1.013 33 T HN 0.857 nan 8.240 nan 0.000 0.454 34 R N 1.593 122.189 120.500 0.160 0.000 2.943 34 R HA 0.797 5.137 4.340 -0.000 0.000 0.246 34 R C -0.454 175.995 176.300 0.248 0.000 1.201 34 R CA -0.700 55.527 56.100 0.210 0.000 1.056 34 R CB 1.632 32.144 30.300 0.355 0.000 1.243 34 R HN 0.777 nan 8.270 nan 0.000 0.498 35 T N -0.893 113.701 114.554 0.065 0.000 2.799 35 T HA 0.544 4.894 4.350 -0.000 0.000 0.286 35 T C -0.570 173.908 174.700 -0.370 0.000 0.973 35 T CA -0.399 61.679 62.100 -0.036 0.000 1.035 35 T CB 0.611 69.401 68.868 -0.130 0.000 0.932 35 T HN 0.314 nan 8.240 nan 0.000 0.469 36 F N 3.928 123.904 119.950 0.044 0.000 3.050 36 F HA 0.233 4.760 4.527 -0.000 0.000 0.382 36 F C 0.213 176.284 175.800 0.451 0.000 1.246 36 F CA -0.852 57.218 58.000 0.117 0.000 1.217 36 F CB 0.124 39.204 39.000 0.134 0.000 1.795 36 F HN 0.898 nan 8.300 nan 0.000 0.622 37 H N 0.671 119.787 119.070 0.077 0.000 3.045 37 H HA -0.168 4.388 4.556 -0.000 0.000 0.292 37 H C -2.451 172.951 175.328 0.123 0.000 0.920 37 H CA -0.119 55.987 56.048 0.097 0.000 1.300 37 H CB -0.534 29.299 29.762 0.118 0.000 1.117 37 H HN 0.365 nan 8.280 nan 0.000 0.622 38 P HA 0.105 nan 4.420 nan 0.000 0.282 38 P C 0.077 177.406 177.300 0.048 0.000 1.327 38 P CA 0.655 63.810 63.100 0.092 0.000 0.949 38 P CB 0.495 32.242 31.700 0.079 0.000 1.445 39 D N 0.444 120.874 120.400 0.050 0.000 2.738 39 D HA 0.260 4.900 4.640 -0.000 0.000 0.246 39 D C 0.318 176.589 176.300 -0.049 0.000 1.270 39 D CA -0.055 53.955 54.000 0.015 0.000 0.833 39 D CB -0.054 40.779 40.800 0.055 0.000 1.040 39 D HN -0.142 nan 8.370 nan 0.000 0.487 40 M N -2.383 117.163 119.600 -0.090 0.000 3.353 40 M HA 0.455 4.935 4.480 -0.000 0.000 0.488 40 M C -1.092 175.215 176.300 0.012 0.000 2.041 40 M CA -0.782 54.433 55.300 -0.142 0.000 0.780 40 M CB 0.217 32.529 32.600 -0.479 0.000 3.479 40 M HN -0.288 nan 8.290 nan 0.000 0.479 41 T N 2.050 116.751 114.554 0.245 0.000 2.971 41 T HA 0.785 5.135 4.350 -0.000 0.000 0.304 41 T C -0.508 174.212 174.700 0.033 0.000 1.038 41 T CA -0.716 61.454 62.100 0.117 0.000 1.007 41 T CB 1.210 70.115 68.868 0.063 0.000 1.055 41 T HN 0.875 nan 8.240 nan 0.000 0.451 42 I N 1.203 121.766 120.570 -0.011 0.000 2.379 42 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 42 I C 0.380 176.473 176.117 -0.040 0.000 1.063 42 I CA -0.356 60.918 61.300 -0.043 0.000 1.351 42 I CB 0.502 38.495 38.000 -0.011 0.000 1.410 42 I HN 0.674 nan 8.210 nan 0.000 0.505 43 T N 4.391 118.910 114.554 -0.058 0.000 3.029 43 T HA 0.422 4.772 4.350 -0.000 0.000 0.346 43 T C -0.521 174.150 174.700 -0.048 0.000 1.211 43 T CA -0.626 61.450 62.100 -0.040 0.000 1.009 43 T CB 0.841 69.691 68.868 -0.030 0.000 1.084 43 T HN 0.572 nan 8.240 nan 0.000 0.536 44 V N 3.708 123.596 119.914 -0.043 0.000 2.357 44 V HA 0.652 4.772 4.120 -0.000 0.000 0.284 44 V C -1.166 174.909 176.094 -0.032 0.000 1.018 44 V CA -0.500 61.772 62.300 -0.046 0.000 0.841 44 V CB 1.164 32.957 31.823 -0.051 0.000 0.991 44 V HN 0.955 nan 8.190 nan 0.000 0.437 45 E N 5.033 125.215 120.200 -0.030 0.000 3.352 45 E HA 0.514 4.864 4.350 -0.000 0.000 0.254 45 E C 0.850 177.438 176.600 -0.019 0.000 1.229 45 E CA 0.277 56.664 56.400 -0.022 0.000 0.949 45 E CB 0.936 30.625 29.700 -0.017 0.000 1.373 45 E HN 1.011 nan 8.360 nan 0.000 0.392 46 G N 2.378 111.167 108.800 -0.020 0.000 2.771 46 G HA2 -0.494 3.466 3.960 -0.000 0.000 0.239 46 G HA3 -0.494 3.466 3.960 -0.000 0.000 0.239 46 G C 1.103 175.993 174.900 -0.017 0.000 1.087 46 G CA 1.660 46.750 45.100 -0.017 0.000 0.712 46 G HN 0.552 nan 8.290 nan 0.000 0.541 47 N N -0.714 117.976 118.700 -0.017 0.000 2.486 47 N HA 0.194 4.934 4.740 -0.000 0.000 0.242 47 N C 0.932 176.431 175.510 -0.018 0.000 1.083 47 N CA 1.351 54.392 53.050 -0.016 0.000 0.844 47 N CB 0.329 38.809 38.487 -0.012 0.000 1.527 47 N HN 0.991 nan 8.380 nan 0.000 0.462 48 V N -0.546 119.356 119.914 -0.019 0.000 3.139 48 V HA 0.800 4.920 4.120 -0.000 0.000 0.310 48 V C -0.867 175.209 176.094 -0.029 0.000 1.260 48 V CA -1.002 61.285 62.300 -0.022 0.000 1.064 48 V CB 1.405 33.219 31.823 -0.016 0.000 1.160 48 V HN 0.122 nan 8.190 nan 0.000 0.470 49 I N -2.579 117.972 120.570 -0.031 0.000 2.947 49 I HA 0.899 5.069 4.170 -0.000 0.000 0.301 49 I C -0.497 175.599 176.117 -0.035 0.000 1.453 49 I CA -0.522 60.753 61.300 -0.041 0.000 0.984 49 I CB 1.118 39.080 38.000 -0.063 0.000 1.333 49 I HN 0.944 nan 8.210 nan 0.000 0.475 50 T N 0.493 115.023 114.554 -0.040 0.000 2.677 50 T HA 0.486 4.836 4.350 -0.000 0.000 0.305 50 T C -1.538 173.135 174.700 -0.045 0.000 1.569 50 T CA -0.535 61.546 62.100 -0.031 0.000 0.984 50 T CB 1.325 70.186 68.868 -0.010 0.000 1.629 50 T HN 0.636 nan 8.240 nan 0.000 0.494 51 V N 4.055 123.957 119.914 -0.021 0.000 2.416 51 V HA 0.184 4.304 4.120 -0.000 0.000 0.260 51 V C 1.612 177.728 176.094 0.037 0.000 1.018 51 V CA 0.564 62.861 62.300 -0.005 0.000 1.120 51 V CB -1.121 30.743 31.823 0.067 0.000 1.081 51 V HN 1.017 nan 8.190 nan 0.000 0.474 52 T N 3.495 118.067 114.554 0.029 0.000 2.750 52 T HA 0.253 4.603 4.350 -0.000 0.000 0.351 52 T C 0.543 175.344 174.700 0.169 0.000 1.082 52 T CA -0.336 61.816 62.100 0.087 0.000 1.022 52 T CB 0.567 69.484 68.868 0.082 0.000 1.249 52 T HN 0.492 nan 8.240 nan 0.000 0.520 53 R N 1.389 121.956 120.500 0.111 0.000 2.638 53 R HA 0.283 4.623 4.340 -0.000 0.000 0.269 53 R C -2.427 173.884 176.300 0.018 0.000 1.393 53 R CA -1.860 54.287 56.100 0.078 0.000 1.531 53 R CB 0.666 30.998 30.300 0.054 0.000 1.327 53 R HN 0.599 nan 8.270 nan 0.000 0.709 54 P HA 0.145 nan 4.420 nan 0.000 0.254 54 P C 0.397 177.604 177.300 -0.156 0.000 1.631 54 P CA 0.489 63.545 63.100 -0.073 0.000 0.861 54 P CB 0.719 32.376 31.700 -0.072 0.000 1.663 55 S N 0.127 115.756 115.700 -0.119 0.000 4.257 55 S HA 0.028 4.498 4.470 -0.000 0.000 0.208 55 S C 0.151 174.728 174.600 -0.039 0.000 1.152 55 S CA 0.535 58.644 58.200 -0.151 0.000 1.110 55 S CB -0.260 62.871 63.200 -0.115 0.000 1.434 55 S HN 0.089 nan 8.310 nan 0.000 0.509 56 D N 1.393 121.800 120.400 0.012 0.000 2.978 56 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 56 D C -0.137 176.196 176.300 0.054 0.000 1.093 56 D CA 1.614 55.633 54.000 0.032 0.000 1.006 56 D CB -1.502 39.305 40.800 0.012 0.000 1.116 56 D HN 0.822 nan 8.370 nan 0.000 0.419 57 E N 1.147 121.397 120.200 0.082 0.000 2.191 57 E HA 0.389 4.739 4.350 -0.000 0.000 0.274 57 E C 1.198 177.926 176.600 0.214 0.000 0.948 57 E CA -0.698 55.783 56.400 0.136 0.000 0.802 57 E CB 1.801 31.573 29.700 0.120 0.000 1.137 57 E HN 0.090 nan 8.360 nan 0.000 0.397 58 K N 2.144 122.656 120.400 0.187 0.000 2.159 58 K HA -0.375 3.945 4.320 -0.000 0.000 0.217 58 K C 1.020 177.677 176.600 0.096 0.000 1.048 58 K CA 2.407 58.758 56.287 0.107 0.000 0.941 58 K CB -0.872 31.635 32.500 0.011 0.000 0.738 58 K HN 0.545 nan 8.250 nan 0.000 0.469 59 H N 0.475 119.563 119.070 0.029 0.000 2.568 59 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 59 H C 2.142 177.397 175.328 -0.122 0.000 1.033 59 H CA 2.051 58.062 56.048 -0.061 0.000 1.148 59 H CB -1.116 28.590 29.762 -0.093 0.000 1.446 59 H HN 0.421 nan 8.280 nan 0.000 0.638 60 H N 0.249 119.391 119.070 0.120 0.000 2.518 60 H HA -0.095 4.461 4.556 -0.000 0.000 0.294 60 H C 2.219 177.546 175.328 -0.002 0.000 1.083 60 H CA 1.132 57.181 56.048 0.001 0.000 1.264 60 H CB -0.208 29.505 29.762 -0.081 0.000 1.370 60 H HN 0.299 nan 8.280 nan 0.000 0.560 61 R N 1.125 121.712 120.500 0.146 0.000 2.132 61 R HA -0.255 4.085 4.340 -0.000 0.000 0.233 61 R C 2.424 178.778 176.300 0.089 0.000 1.125 61 R CA 1.851 58.016 56.100 0.108 0.000 0.914 61 R CB -0.661 29.695 30.300 0.094 0.000 0.845 61 R HN 0.322 nan 8.270 nan 0.000 0.431 62 A N 1.570 124.420 122.820 0.050 0.000 1.929 62 A HA -0.269 4.051 4.320 -0.000 0.000 0.221 62 A C 2.329 179.953 177.584 0.067 0.000 1.211 62 A CA 2.021 54.080 52.037 0.036 0.000 0.657 62 A CB -1.053 17.942 19.000 -0.009 0.000 0.827 62 A HN 0.585 nan 8.150 nan 0.000 0.462 63 L N -1.763 119.491 121.223 0.052 0.000 1.976 63 L HA -0.303 4.037 4.340 -0.000 0.000 0.223 63 L C 2.558 179.586 176.870 0.263 0.000 1.081 63 L CA 2.428 57.324 54.840 0.092 0.000 0.784 63 L CB -0.414 41.652 42.059 0.013 0.000 0.896 63 L HN 0.547 nan 8.230 nan 0.000 0.438 64 H N -0.704 118.462 119.070 0.160 0.000 2.535 64 H HA 0.057 4.612 4.556 0.000 0.000 0.273 64 H C 1.978 177.382 175.328 0.127 0.000 0.983 64 H CA 0.630 56.782 56.048 0.173 0.000 1.238 64 H CB -0.460 29.383 29.762 0.134 0.000 1.412 64 H HN 0.485 nan 8.280 nan 0.000 0.562 65 G N -0.530 108.395 108.800 0.209 0.000 2.440 65 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 65 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 65 G C 1.946 176.922 174.900 0.126 0.000 1.154 65 G CA 1.414 46.593 45.100 0.132 0.000 0.767 65 G HN 0.367 nan 8.290 nan 0.000 0.552 66 T N 0.805 115.439 114.554 0.133 0.000 2.622 66 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 66 T C 2.662 177.444 174.700 0.137 0.000 1.047 66 T CA 2.369 64.531 62.100 0.104 0.000 1.159 66 T CB -0.746 68.166 68.868 0.074 0.000 0.863 66 T HN 0.347 nan 8.240 nan 0.000 0.422 67 T N 2.154 116.847 114.554 0.232 0.000 2.760 67 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 67 T C 1.996 176.807 174.700 0.184 0.000 1.047 67 T CA 1.325 63.578 62.100 0.256 0.000 1.139 67 T CB -0.259 68.841 68.868 0.386 0.000 0.855 67 T HN 0.433 nan 8.240 nan 0.000 0.471 68 R N 1.259 121.832 120.500 0.122 0.000 2.096 68 R HA -0.131 4.209 4.340 -0.000 0.000 0.229 68 R C 3.102 179.452 176.300 0.084 0.000 1.134 68 R CA 1.926 58.071 56.100 0.075 0.000 0.917 68 R CB -0.795 29.546 30.300 0.068 0.000 0.832 68 R HN 0.575 nan 8.270 nan 0.000 0.430 69 S N 1.400 117.152 115.700 0.086 0.000 2.369 69 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 69 S C 2.088 176.753 174.600 0.108 0.000 1.043 69 S CA 1.348 59.596 58.200 0.080 0.000 1.074 69 S CB -0.869 62.369 63.200 0.063 0.000 0.962 69 S HN 0.298 nan 8.310 nan 0.000 0.433 70 L N 1.130 122.440 121.223 0.144 0.000 1.965 70 L HA -0.199 4.141 4.340 -0.000 0.000 0.226 70 L C 2.790 179.853 176.870 0.321 0.000 1.083 70 L CA 2.199 57.179 54.840 0.232 0.000 0.790 70 L CB -0.670 41.548 42.059 0.265 0.000 0.898 70 L HN 0.389 nan 8.230 nan 0.000 0.439 71 L N -0.717 120.691 121.223 0.309 0.000 1.991 71 L HA -0.335 4.005 4.340 -0.000 0.000 0.221 71 L C 2.805 179.677 176.870 0.003 0.000 1.079 71 L CA 1.647 56.452 54.840 -0.059 0.000 0.778 71 L CB -1.020 40.954 42.059 -0.141 0.000 0.893 71 L HN 0.428 nan 8.230 nan 0.000 0.437 72 A N 0.393 123.237 122.820 0.039 0.000 1.929 72 A HA -0.341 3.979 4.320 -0.000 0.000 0.221 72 A C 2.055 179.681 177.584 0.070 0.000 1.211 72 A CA 2.585 54.647 52.037 0.041 0.000 0.657 72 A CB -0.940 18.093 19.000 0.055 0.000 0.827 72 A HN 0.596 nan 8.150 nan 0.000 0.462 73 N N 0.024 118.791 118.700 0.112 0.000 2.007 73 N HA -0.226 4.514 4.740 -0.000 0.000 0.197 73 N C 1.792 177.384 175.510 0.136 0.000 1.050 73 N CA 2.069 55.208 53.050 0.149 0.000 0.856 73 N CB -0.720 37.851 38.487 0.140 0.000 1.050 73 N HN 0.650 nan 8.380 nan 0.000 0.423 74 M N 0.624 120.297 119.600 0.120 0.000 2.128 74 M HA -0.206 4.274 4.480 -0.000 0.000 0.253 74 M C 1.938 178.266 176.300 0.047 0.000 1.079 74 M CA 1.448 56.794 55.300 0.075 0.000 1.082 74 M CB -0.842 31.741 32.600 -0.029 0.000 1.335 74 M HN -0.046 nan 8.290 nan 0.000 0.401 75 V N 0.149 120.078 119.914 0.026 0.000 2.259 75 V HA -0.234 3.886 4.120 -0.000 0.000 0.229 75 V C 2.121 178.233 176.094 0.031 0.000 1.012 75 V CA 2.075 64.383 62.300 0.015 0.000 0.995 75 V CB -0.921 30.904 31.823 0.003 0.000 0.645 75 V HN 0.302 nan 8.190 nan 0.000 0.468 76 E N 0.815 121.036 120.200 0.035 0.000 2.197 76 E HA -0.224 4.126 4.350 -0.000 0.000 0.205 76 E C 1.960 178.562 176.600 0.005 0.000 1.029 76 E CA 1.678 58.081 56.400 0.005 0.000 0.828 76 E CB -1.167 28.535 29.700 0.004 0.000 0.737 76 E HN 0.643 nan 8.360 nan 0.000 0.464 77 G N -0.054 108.805 108.800 0.099 0.000 2.736 77 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.214 77 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.214 77 G C 1.641 176.581 174.900 0.067 0.000 1.327 77 G CA 1.307 46.494 45.100 0.144 0.000 0.818 77 G HN 0.233 nan 8.290 nan 0.000 0.611 78 V N 2.086 122.037 119.914 0.062 0.000 2.613 78 V HA -0.259 3.861 4.120 -0.000 0.000 0.259 78 V C 3.155 179.258 176.094 0.016 0.000 1.099 78 V CA 2.469 64.790 62.300 0.036 0.000 1.115 78 V CB -0.897 30.942 31.823 0.027 0.000 0.686 78 V HN 0.671 nan 8.190 nan 0.000 0.481 79 S N 0.130 115.833 115.700 0.005 0.000 2.315 79 S HA 0.002 4.472 4.470 -0.000 0.000 0.211 79 S C 0.770 175.357 174.600 -0.022 0.000 1.029 79 S CA 0.269 58.462 58.200 -0.011 0.000 0.956 79 S CB -0.071 63.118 63.200 -0.018 0.000 0.918 79 S HN 0.651 nan 8.310 nan 0.000 0.470 80 K N 1.774 122.147 120.400 -0.045 0.000 2.604 80 K HA 0.557 4.877 4.320 -0.000 0.000 0.247 80 K C 0.500 177.037 176.600 -0.106 0.000 0.956 80 K CA -0.354 55.894 56.287 -0.066 0.000 0.896 80 K CB 1.543 33.995 32.500 -0.080 0.000 1.131 80 K HN 0.362 nan 8.250 nan 0.000 0.440 81 G N 1.554 110.318 108.800 -0.060 0.000 2.221 81 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.536 81 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.536 81 G C -0.801 173.995 174.900 -0.174 0.000 1.308 81 G CA 0.280 45.361 45.100 -0.032 0.000 1.227 81 G HN 0.516 nan 8.290 nan 0.000 0.674 82 Y N -0.418 119.888 120.300 0.010 0.000 2.350 82 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 82 Y C -0.182 175.724 175.900 0.010 0.000 0.961 82 Y CA -0.615 57.492 58.100 0.012 0.000 1.100 82 Y CB 2.260 40.729 38.460 0.015 0.000 1.179 82 Y HN 0.562 nan 8.280 nan 0.000 0.454 83 E N 4.156 124.435 120.200 0.130 0.000 2.216 83 E HA 0.328 4.678 4.350 -0.000 0.000 0.260 83 E C -1.757 174.906 176.600 0.104 0.000 0.880 83 E CA -0.942 55.514 56.400 0.092 0.000 0.765 83 E CB 0.948 30.668 29.700 0.033 0.000 1.174 83 E HN 0.204 nan 8.360 nan 0.000 0.417 84 K N 2.962 123.419 120.400 0.095 0.000 2.234 84 K HA 0.561 4.881 4.320 -0.000 0.000 0.277 84 K C -0.667 175.961 176.600 0.046 0.000 1.038 84 K CA -0.701 55.634 56.287 0.079 0.000 0.888 84 K CB 1.664 34.207 32.500 0.072 0.000 1.091 84 K HN 0.628 nan 8.250 nan 0.000 0.467 85 A N 5.263 128.110 122.820 0.044 0.000 2.415 85 A HA 0.202 4.522 4.320 -0.000 0.000 0.309 85 A C -0.130 177.461 177.584 0.011 0.000 1.356 85 A CA -0.538 51.515 52.037 0.026 0.000 0.998 85 A CB -0.101 18.917 19.000 0.030 0.000 1.145 85 A HN 0.587 nan 8.150 nan 0.000 0.545 86 L N 3.570 124.785 121.223 -0.014 0.000 2.275 86 L HA 0.590 4.930 4.340 -0.000 0.000 0.288 86 L C -0.112 176.731 176.870 -0.044 0.000 1.046 86 L CA -0.344 54.465 54.840 -0.052 0.000 0.805 86 L CB 1.179 43.193 42.059 -0.074 0.000 1.193 86 L HN 0.842 nan 8.230 nan 0.000 0.426 87 E N 4.923 125.091 120.200 -0.053 0.000 2.197 87 E HA 0.355 4.705 4.350 -0.000 0.000 0.281 87 E C -0.930 175.650 176.600 -0.034 0.000 0.995 87 E CA -0.474 55.909 56.400 -0.028 0.000 0.808 87 E CB 1.593 31.289 29.700 -0.006 0.000 1.093 87 E HN 0.688 nan 8.360 nan 0.000 0.394 88 L N 4.601 125.815 121.223 -0.014 0.000 2.314 88 L HA 0.387 4.727 4.340 -0.000 0.000 0.275 88 L C -1.363 175.527 176.870 0.033 0.000 1.068 88 L CA -0.924 53.915 54.840 -0.000 0.000 0.894 88 L CB 0.505 42.560 42.059 -0.005 0.000 1.275 88 L HN 0.542 nan 8.230 nan 0.000 0.432 89 V N 4.445 124.391 119.914 0.053 0.000 2.288 89 V HA 0.541 4.661 4.120 -0.000 0.000 0.266 89 V C 0.636 176.786 176.094 0.093 0.000 1.048 89 V CA -0.251 62.084 62.300 0.058 0.000 0.842 89 V CB 0.894 32.743 31.823 0.044 0.000 1.064 89 V HN 0.816 nan 8.190 nan 0.000 0.472 90 G N 3.229 112.086 108.800 0.094 0.000 2.975 90 G HA2 0.390 4.350 3.960 -0.000 0.000 0.299 90 G HA3 0.390 4.350 3.960 -0.000 0.000 0.299 90 G C -0.660 174.236 174.900 -0.006 0.000 1.587 90 G CA -0.424 44.724 45.100 0.080 0.000 1.052 90 G HN 0.349 nan 8.290 nan 0.000 0.545 91 V N 2.851 122.725 119.914 -0.066 0.000 2.459 91 V HA 0.372 4.492 4.120 -0.000 0.000 0.255 91 V C 1.575 177.608 176.094 -0.102 0.000 1.015 91 V CA 2.301 64.565 62.300 -0.060 0.000 1.163 91 V CB -0.202 31.584 31.823 -0.061 0.000 1.109 91 V HN 1.448 nan 8.190 nan 0.000 0.473 92 G N 4.543 113.319 108.800 -0.040 0.000 2.981 92 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.199 92 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.199 92 G C -0.052 174.917 174.900 0.114 0.000 1.586 92 G CA -0.533 44.559 45.100 -0.014 0.000 1.162 92 G HN 0.396 nan 8.290 nan 0.000 0.538 93 Y N 3.275 123.554 120.300 -0.035 0.000 2.632 93 Y HA 0.618 5.168 4.550 -0.000 0.000 0.329 93 Y C 1.385 177.258 175.900 -0.046 0.000 1.174 93 Y CA 0.003 58.071 58.100 -0.054 0.000 1.469 93 Y CB 0.193 38.625 38.460 -0.047 0.000 1.242 93 Y HN 0.420 nan 8.280 nan 0.000 0.540 94 R N 1.294 121.847 120.500 0.088 0.000 2.710 94 R HA 0.901 5.241 4.340 -0.000 0.000 0.270 94 R C -1.479 174.811 176.300 -0.017 0.000 1.021 94 R CA -1.140 54.978 56.100 0.031 0.000 0.889 94 R CB 2.062 32.378 30.300 0.027 0.000 1.243 94 R HN 0.602 nan 8.270 nan 0.000 0.464 95 A N 0.696 123.504 122.820 -0.021 0.000 2.549 95 A HA 0.800 5.120 4.320 -0.000 0.000 0.297 95 A C -1.196 176.372 177.584 -0.028 0.000 1.061 95 A CA -0.592 51.423 52.037 -0.037 0.000 0.690 95 A CB 2.004 20.972 19.000 -0.054 0.000 1.287 95 A HN 0.783 nan 8.150 nan 0.000 0.402 96 S N 1.247 116.929 115.700 -0.030 0.000 2.565 96 S HA 0.653 5.123 4.470 -0.000 0.000 0.269 96 S C -1.032 173.553 174.600 -0.024 0.000 1.153 96 S CA -0.888 57.298 58.200 -0.023 0.000 0.835 96 S CB 1.375 64.565 63.200 -0.017 0.000 1.122 96 S HN 0.698 nan 8.310 nan 0.000 0.462 97 K N 0.956 121.344 120.400 -0.019 0.000 2.380 97 K HA 0.351 4.671 4.320 -0.000 0.000 0.267 97 K C -0.444 176.145 176.600 -0.018 0.000 0.990 97 K CA 0.474 56.750 56.287 -0.019 0.000 0.946 97 K CB 0.353 32.845 32.500 -0.014 0.000 0.937 97 K HN 0.808 nan 8.250 nan 0.000 0.491 98 Q N -0.633 119.155 119.800 -0.019 0.000 2.503 98 Q HA 0.338 4.678 4.340 -0.000 0.000 0.268 98 Q C -0.474 175.515 176.000 -0.017 0.000 0.982 98 Q CA -0.087 55.705 55.803 -0.017 0.000 0.907 98 Q CB 1.725 30.451 28.738 -0.020 0.000 1.467 98 Q HN 0.896 nan 8.270 nan 0.000 0.394 99 G N 1.892 110.684 108.800 -0.014 0.000 2.649 99 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.281 99 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.281 99 G C -0.047 174.846 174.900 -0.012 0.000 1.325 99 G CA 0.512 45.604 45.100 -0.013 0.000 0.916 99 G HN 0.537 nan 8.290 nan 0.000 0.562 100 K N 0.321 120.714 120.400 -0.012 0.000 2.745 100 K HA 0.396 4.716 4.320 -0.000 0.000 0.223 100 K C 0.379 176.971 176.600 -0.013 0.000 1.057 100 K CA 0.500 56.781 56.287 -0.010 0.000 1.217 100 K CB -0.440 32.055 32.500 -0.008 0.000 0.993 100 K HN 0.505 nan 8.250 nan 0.000 0.478 101 K N -0.958 119.431 120.400 -0.017 0.000 2.367 101 K HA 0.478 4.798 4.320 -0.000 0.000 0.272 101 K C -1.247 175.337 176.600 -0.027 0.000 1.046 101 K CA -0.869 55.404 56.287 -0.022 0.000 0.895 101 K CB 0.726 33.210 32.500 -0.027 0.000 1.512 101 K HN 0.089 nan 8.250 nan 0.000 0.433 102 L N -1.206 119.997 121.223 -0.033 0.000 2.275 102 L HA 0.718 5.058 4.340 -0.000 0.000 0.288 102 L C -0.689 176.152 176.870 -0.049 0.000 1.046 102 L CA -1.001 53.816 54.840 -0.038 0.000 0.805 102 L CB 1.201 43.236 42.059 -0.041 0.000 1.193 102 L HN 0.093 nan 8.230 nan 0.000 0.426 103 V N 5.290 125.175 119.914 -0.048 0.000 2.318 103 V HA 0.405 4.525 4.120 -0.000 0.000 0.271 103 V C 0.000 176.054 176.094 -0.066 0.000 1.030 103 V CA -0.174 62.091 62.300 -0.057 0.000 0.844 103 V CB 1.000 32.796 31.823 -0.044 0.000 1.015 103 V HN 0.541 nan 8.190 nan 0.000 0.460 104 L N 3.895 125.064 121.223 -0.089 0.000 2.342 104 L HA 0.687 5.027 4.340 -0.000 0.000 0.271 104 L C 0.158 176.942 176.870 -0.143 0.000 1.008 104 L CA -0.034 54.740 54.840 -0.110 0.000 0.818 104 L CB 2.004 43.989 42.059 -0.124 0.000 1.296 104 L HN 0.497 nan 8.230 nan 0.000 0.427 105 S N 0.558 116.164 115.700 -0.156 0.000 2.647 105 S HA 0.744 5.214 4.470 -0.000 0.000 0.300 105 S C -0.614 173.812 174.600 -0.291 0.000 1.129 105 S CA -0.289 57.800 58.200 -0.186 0.000 1.029 105 S CB 1.295 64.442 63.200 -0.090 0.000 1.007 105 S HN 0.337 nan 8.310 nan 0.000 0.484 106 V N 4.175 123.773 119.914 -0.527 0.000 2.965 106 V HA 0.478 4.598 4.120 -0.000 0.000 0.403 106 V C 0.734 176.349 176.094 -0.797 0.000 1.393 106 V CA 0.451 62.154 62.300 -0.995 0.000 1.554 106 V CB -0.074 30.810 31.823 -1.566 0.000 1.360 106 V HN 1.223 nan 8.190 nan 0.000 0.657 107 G N 1.045 109.683 108.800 -0.270 0.000 2.528 107 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.262 107 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.262 107 G C 0.427 175.305 174.900 -0.038 0.000 1.200 107 G CA 0.772 45.844 45.100 -0.046 0.000 0.951 107 G HN 0.712 nan 8.290 nan 0.000 0.566 108 Y N -0.868 119.468 120.300 0.060 0.000 2.818 108 Y HA -0.330 4.220 4.550 0.000 0.000 0.487 108 Y C 2.461 178.383 175.900 0.037 0.000 1.146 108 Y CA 3.387 61.510 58.100 0.039 0.000 2.839 108 Y CB -1.927 36.547 38.460 0.024 0.000 0.893 108 Y HN 2.659 nan 8.280 nan 0.000 0.545 109 S N -1.966 113.836 115.700 0.170 0.000 7.243 109 S HA -0.164 4.306 4.470 -0.000 0.000 0.038 109 S C -0.128 174.546 174.600 0.123 0.000 1.579 109 S CA 0.171 58.432 58.200 0.101 0.000 1.445 109 S CB -0.988 62.253 63.200 0.069 0.000 0.641 109 S HN 0.613 nan 8.310 nan 0.000 0.532 110 H N 5.602 124.693 119.070 0.034 0.000 3.073 110 H HA 0.353 4.909 4.556 -0.000 0.000 0.340 110 H C -1.946 173.369 175.328 -0.022 0.000 1.054 110 H CA 0.270 56.325 56.048 0.011 0.000 1.372 110 H CB 0.678 30.455 29.762 0.025 0.000 1.314 110 H HN 0.485 nan 8.280 nan 0.000 0.603 111 P HA 0.295 nan 4.420 nan 0.000 0.317 111 P C -1.256 175.958 177.300 -0.144 0.000 1.301 111 P CA -0.549 62.502 63.100 -0.081 0.000 0.799 111 P CB 2.102 33.764 31.700 -0.063 0.000 1.344 112 V N -0.568 119.264 119.914 -0.137 0.000 2.925 112 V HA 0.326 4.446 4.120 -0.000 0.000 0.311 112 V C -0.176 175.851 176.094 -0.112 0.000 1.104 112 V CA -0.626 61.589 62.300 -0.141 0.000 0.954 112 V CB 2.076 33.836 31.823 -0.106 0.000 1.022 112 V HN 0.538 nan 8.190 nan 0.000 0.427 113 E N 3.945 124.078 120.200 -0.111 0.000 2.081 113 E HA 0.384 4.734 4.350 -0.000 0.000 0.276 113 E C -1.514 175.048 176.600 -0.064 0.000 0.950 113 E CA -0.405 55.947 56.400 -0.079 0.000 0.776 113 E CB 1.091 30.746 29.700 -0.076 0.000 1.094 113 E HN 0.405 nan 8.360 nan 0.000 0.402 114 I N 4.025 124.564 120.570 -0.052 0.000 2.441 114 I HA 0.213 4.383 4.170 -0.000 0.000 0.295 114 I C 0.303 176.401 176.117 -0.032 0.000 0.994 114 I CA -0.656 60.620 61.300 -0.041 0.000 1.144 114 I CB 1.664 39.639 38.000 -0.041 0.000 1.314 114 I HN 0.505 nan 8.210 nan 0.000 0.445 115 E N 9.538 129.723 120.200 -0.025 0.000 2.187 115 E HA 0.457 4.807 4.350 -0.000 0.000 0.268 115 E C -2.768 173.824 176.600 -0.013 0.000 0.896 115 E CA -1.941 54.448 56.400 -0.018 0.000 0.766 115 E CB 2.484 32.173 29.700 -0.017 0.000 1.142 115 E HN 0.235 nan 8.360 nan 0.000 0.408 116 P HA 0.165 nan 4.420 nan 0.000 0.213 116 P C 0.179 177.478 177.300 -0.003 0.000 1.861 116 P CA -0.423 62.674 63.100 -0.006 0.000 1.076 116 P CB 0.357 32.055 31.700 -0.003 0.000 1.867 117 E N 2.313 122.511 120.200 -0.003 0.000 2.609 117 E HA -0.205 4.145 4.350 -0.000 0.000 0.278 117 E C -0.051 176.550 176.600 0.002 0.000 1.115 117 E CA 0.543 56.942 56.400 -0.002 0.000 1.039 117 E CB 0.416 30.114 29.700 -0.002 0.000 1.049 117 E HN 0.465 nan 8.360 nan 0.000 0.466 118 E N 0.679 120.880 120.200 0.003 0.000 3.695 118 E HA -0.239 4.111 4.350 -0.000 0.000 0.267 118 E C 0.726 177.331 176.600 0.008 0.000 0.810 118 E CA 1.193 57.596 56.400 0.006 0.000 0.975 118 E CB -0.789 28.915 29.700 0.006 0.000 0.880 118 E HN 0.735 nan 8.360 nan 0.000 0.570 119 G N 3.300 112.107 108.800 0.011 0.000 2.349 119 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.213 119 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.213 119 G C 0.164 175.076 174.900 0.019 0.000 1.044 119 G CA -0.016 45.094 45.100 0.017 0.000 0.633 119 G HN 0.546 nan 8.290 nan 0.000 0.506 120 L N 1.627 122.858 121.223 0.013 0.000 2.290 120 L HA 0.765 5.105 4.340 -0.000 0.000 0.284 120 L C -0.292 176.585 176.870 0.011 0.000 1.078 120 L CA -0.806 54.042 54.840 0.012 0.000 0.815 120 L CB 1.133 43.196 42.059 0.005 0.000 1.162 120 L HN 0.258 nan 8.230 nan 0.000 0.435 121 E N 4.630 124.839 120.200 0.014 0.000 2.256 121 E HA 0.635 4.985 4.350 -0.000 0.000 0.268 121 E C -1.009 175.596 176.600 0.008 0.000 0.877 121 E CA -0.660 55.746 56.400 0.010 0.000 0.757 121 E CB 2.603 32.311 29.700 0.013 0.000 1.183 121 E HN 0.535 nan 8.360 nan 0.000 0.418 122 I N 1.261 121.831 120.570 0.001 0.000 2.441 122 I HA 0.372 4.542 4.170 -0.000 0.000 0.295 122 I C -0.370 175.744 176.117 -0.005 0.000 0.994 122 I CA -0.919 60.379 61.300 -0.004 0.000 1.144 122 I CB 1.418 39.411 38.000 -0.012 0.000 1.314 122 I HN 0.255 nan 8.210 nan 0.000 0.445 123 E N 4.021 124.218 120.200 -0.005 0.000 2.210 123 E HA 0.338 4.688 4.350 -0.000 0.000 0.266 123 E C -0.714 175.880 176.600 -0.009 0.000 0.883 123 E CA -0.656 55.740 56.400 -0.005 0.000 0.761 123 E CB 2.466 32.166 29.700 -0.001 0.000 1.156 123 E HN 0.307 nan 8.360 nan 0.000 0.412 124 V N 5.644 125.552 119.914 -0.010 0.000 2.584 124 V HA 0.180 4.300 4.120 -0.000 0.000 0.319 124 V C -1.587 174.502 176.094 -0.008 0.000 1.363 124 V CA -1.598 60.695 62.300 -0.011 0.000 1.518 124 V CB 0.078 31.893 31.823 -0.013 0.000 1.514 124 V HN 0.599 nan 8.190 nan 0.000 0.553 125 P HA -0.147 nan 4.420 nan 0.000 0.219 125 P C 0.435 177.733 177.300 -0.004 0.000 1.161 125 P CA 1.933 65.030 63.100 -0.004 0.000 0.909 125 P CB 0.121 31.819 31.700 -0.003 0.000 0.793 126 S N -1.965 113.732 115.700 -0.005 0.000 2.653 126 S HA 0.329 4.799 4.470 -0.000 0.000 0.268 126 S C 0.746 175.343 174.600 -0.005 0.000 1.153 126 S CA -0.016 58.181 58.200 -0.004 0.000 1.036 126 S CB 1.667 64.866 63.200 -0.002 0.000 1.103 126 S HN 0.126 nan 8.310 nan 0.000 0.466 127 Q N 2.474 122.271 119.800 -0.006 0.000 2.295 127 Q HA -0.346 3.994 4.340 -0.000 0.000 0.219 127 Q C 1.282 177.279 176.000 -0.005 0.000 1.067 127 Q CA 3.227 59.026 55.803 -0.007 0.000 0.997 127 Q CB -1.746 26.990 28.738 -0.004 0.000 1.075 127 Q HN 0.895 nan 8.270 nan 0.000 0.440 128 T N -1.153 113.400 114.554 -0.001 0.000 2.976 128 T HA 0.081 4.431 4.350 -0.000 0.000 0.257 128 T C 0.094 174.793 174.700 -0.001 0.000 1.051 128 T CA 0.631 62.732 62.100 0.003 0.000 1.141 128 T CB 0.047 68.919 68.868 0.006 0.000 0.881 128 T HN 0.658 nan 8.240 nan 0.000 0.461 129 K N 0.410 120.808 120.400 -0.004 0.000 2.203 129 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 129 K C -1.533 175.059 176.600 -0.012 0.000 0.944 129 K CA -0.943 55.340 56.287 -0.007 0.000 0.829 129 K CB 1.864 34.363 32.500 -0.002 0.000 1.125 129 K HN 0.073 nan 8.250 nan 0.000 0.430 130 I N 2.014 122.573 120.570 -0.018 0.000 2.827 130 I HA 0.479 4.649 4.170 -0.000 0.000 0.298 130 I C -0.709 175.396 176.117 -0.019 0.000 1.235 130 I CA -0.691 60.596 61.300 -0.020 0.000 1.021 130 I CB 2.113 40.095 38.000 -0.029 0.000 1.259 130 I HN 0.797 nan 8.210 nan 0.000 0.427 131 I N 1.124 121.687 120.570 -0.012 0.000 3.354 131 I HA 0.800 4.970 4.170 -0.000 0.000 0.316 131 I C -1.362 174.755 176.117 0.001 0.000 1.182 131 I CA -1.279 60.019 61.300 -0.004 0.000 0.942 131 I CB 2.305 40.309 38.000 0.006 0.000 1.299 131 I HN 0.149 nan 8.210 nan 0.000 0.473 132 V N 1.740 121.662 119.914 0.014 0.000 2.577 132 V HA 0.460 4.580 4.120 -0.000 0.000 0.303 132 V C -0.549 175.571 176.094 0.044 0.000 1.042 132 V CA -0.494 61.818 62.300 0.021 0.000 0.872 132 V CB 2.113 33.946 31.823 0.016 0.000 0.998 132 V HN 0.654 nan 8.190 nan 0.000 0.423 133 K N 2.799 123.225 120.400 0.042 0.000 2.316 133 K HA 0.848 5.168 4.320 -0.000 0.000 0.251 133 K C -0.194 176.443 176.600 0.062 0.000 0.934 133 K CA -0.582 55.742 56.287 0.062 0.000 0.802 133 K CB 2.459 34.983 32.500 0.040 0.000 1.171 133 K HN 0.865 nan 8.250 nan 0.000 0.426 134 G N -0.108 108.750 108.800 0.095 0.000 2.733 134 G HA2 0.448 4.408 3.960 -0.000 0.000 0.297 134 G HA3 0.448 4.408 3.960 -0.000 0.000 0.297 134 G C 0.138 175.111 174.900 0.122 0.000 1.422 134 G CA -0.569 44.579 45.100 0.080 0.000 0.942 134 G HN 0.566 nan 8.290 nan 0.000 0.510 135 A N 0.454 123.329 122.820 0.091 0.000 2.194 135 A HA 0.179 4.499 4.320 -0.000 0.000 0.220 135 A C 0.535 178.227 177.584 0.180 0.000 1.162 135 A CA 1.773 53.876 52.037 0.109 0.000 0.674 135 A CB -0.403 18.639 19.000 0.070 0.000 0.789 135 A HN 0.643 nan 8.150 nan 0.000 0.470 136 D N -2.886 117.613 120.400 0.164 0.000 2.947 136 D HA 0.405 5.045 4.640 -0.000 0.000 0.224 136 D C 0.444 176.589 176.300 -0.259 0.000 1.230 136 D CA -0.610 53.447 54.000 0.094 0.000 0.871 136 D CB 1.191 42.006 40.800 0.025 0.000 1.671 136 D HN -0.011 nan 8.370 nan 0.000 0.507 137 K N 0.905 120.679 120.400 -1.044 0.000 2.020 137 K HA -0.302 4.018 4.320 -0.000 0.000 0.212 137 K C 1.640 177.956 176.600 -0.474 0.000 1.050 137 K CA 1.504 56.993 56.287 -1.330 0.000 0.929 137 K CB -0.464 31.154 32.500 -1.471 0.000 0.714 137 K HN 0.548 nan 8.250 nan 0.000 0.443 138 Q N 1.193 120.815 119.800 -0.296 0.000 1.708 138 Q HA -0.246 4.094 4.340 -0.000 0.000 0.378 138 Q C 2.166 178.096 176.000 -0.115 0.000 1.010 138 Q CA 2.349 58.058 55.803 -0.156 0.000 0.892 138 Q CB -0.166 28.507 28.738 -0.108 0.000 0.954 138 Q HN 0.384 nan 8.270 nan 0.000 0.405 139 R N -0.398 120.053 120.500 -0.082 0.000 2.140 139 R HA -0.215 4.125 4.340 -0.000 0.000 0.250 139 R C 2.369 178.643 176.300 -0.044 0.000 1.150 139 R CA 1.848 57.919 56.100 -0.049 0.000 0.966 139 R CB -0.909 29.373 30.300 -0.030 0.000 0.869 139 R HN 0.224 nan 8.270 nan 0.000 0.445 140 V N 0.592 120.470 119.914 -0.060 0.000 2.214 140 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 140 V C 2.522 178.603 176.094 -0.020 0.000 1.047 140 V CA 2.306 64.589 62.300 -0.028 0.000 0.998 140 V CB -1.270 30.547 31.823 -0.010 0.000 0.633 140 V HN 0.623 nan 8.190 nan 0.000 0.446 141 G N -1.038 107.734 108.800 -0.047 0.000 2.505 141 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 141 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 141 G C 1.341 176.245 174.900 0.007 0.000 1.145 141 G CA 1.382 46.477 45.100 -0.009 0.000 0.761 141 G HN 0.578 nan 8.290 nan 0.000 0.571 142 E N 0.106 120.296 120.200 -0.017 0.000 2.002 142 E HA -0.195 4.155 4.350 -0.000 0.000 0.205 142 E C 2.586 179.192 176.600 0.010 0.000 1.020 142 E CA 1.586 57.983 56.400 -0.005 0.000 0.856 142 E CB -0.531 29.156 29.700 -0.021 0.000 0.788 142 E HN 0.471 nan 8.360 nan 0.000 0.477 143 L N -0.756 120.468 121.223 0.001 0.000 2.081 143 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 143 L C 2.315 179.189 176.870 0.008 0.000 1.080 143 L CA 1.702 56.544 54.840 0.003 0.000 0.754 143 L CB -0.672 41.386 42.059 -0.002 0.000 0.893 143 L HN 0.166 nan 8.230 nan 0.000 0.433 144 A N 1.141 123.967 122.820 0.010 0.000 1.859 144 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 144 A C 2.647 180.238 177.584 0.012 0.000 1.209 144 A CA 2.912 54.954 52.037 0.008 0.000 0.639 144 A CB -1.408 17.605 19.000 0.023 0.000 0.835 144 A HN 0.680 nan 8.150 nan 0.000 0.450 145 A N -0.434 122.427 122.820 0.068 0.000 1.917 145 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 145 A C 2.048 179.677 177.584 0.075 0.000 1.182 145 A CA 2.121 54.244 52.037 0.143 0.000 0.633 145 A CB -0.932 18.208 19.000 0.233 0.000 0.819 145 A HN 0.646 nan 8.150 nan 0.000 0.448 146 N N -0.146 118.583 118.700 0.047 0.000 2.103 146 N HA -0.250 4.490 4.740 -0.000 0.000 0.200 146 N C 1.579 177.096 175.510 0.012 0.000 1.016 146 N CA 2.365 55.432 53.050 0.027 0.000 0.890 146 N CB -0.422 38.072 38.487 0.011 0.000 1.075 146 N HN 0.388 nan 8.380 nan 0.000 0.506 147 I N 1.824 122.387 120.570 -0.013 0.000 2.142 147 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 147 I C 2.451 178.534 176.117 -0.058 0.000 1.078 147 I CA 1.051 62.330 61.300 -0.036 0.000 1.343 147 I CB -0.375 37.592 38.000 -0.056 0.000 1.046 147 I HN 0.144 nan 8.210 nan 0.000 0.405 148 R N -0.182 120.255 120.500 -0.106 0.000 2.204 148 R HA -0.253 4.087 4.340 -0.000 0.000 0.253 148 R C 1.959 178.192 176.300 -0.111 0.000 1.172 148 R CA 1.491 57.439 56.100 -0.253 0.000 0.994 148 R CB -0.445 29.509 30.300 -0.576 0.000 0.874 148 R HN 0.503 nan 8.270 nan 0.000 0.462 149 A N -0.246 122.599 122.820 0.041 0.000 1.920 149 A HA 0.033 4.353 4.320 -0.000 0.000 0.209 149 A C 2.176 179.792 177.584 0.053 0.000 1.229 149 A CA 0.176 52.275 52.037 0.103 0.000 0.671 149 A CB -0.256 18.823 19.000 0.132 0.000 0.886 149 A HN 0.058 nan 8.150 nan 0.000 0.461 150 V N 1.147 121.081 119.914 0.032 0.000 2.311 150 V HA -0.270 3.850 4.120 -0.000 0.000 0.259 150 V C 1.131 177.244 176.094 0.032 0.000 1.086 150 V CA 2.028 64.344 62.300 0.025 0.000 1.078 150 V CB -0.835 30.991 31.823 0.006 0.000 0.668 150 V HN 0.480 nan 8.190 nan 0.000 0.452 151 R N -0.033 120.466 120.500 -0.001 0.000 2.790 151 R HA 0.316 4.656 4.340 -0.000 0.000 0.274 151 R C -2.572 173.736 176.300 0.014 0.000 1.334 151 R CA -1.977 54.110 56.100 -0.021 0.000 1.543 151 R CB 0.220 30.446 30.300 -0.123 0.000 1.154 151 R HN 0.301 nan 8.270 nan 0.000 0.601 152 P HA -0.189 nan 4.420 nan 0.000 0.265 152 P C -2.064 175.324 177.300 0.147 0.000 1.111 152 P CA 0.321 63.501 63.100 0.133 0.000 0.748 152 P CB 0.268 32.079 31.700 0.184 0.000 0.697 153 P HA 0.093 nan 4.420 nan 0.000 0.290 153 P C -0.579 176.827 177.300 0.177 0.000 1.447 153 P CA -0.013 63.181 63.100 0.156 0.000 1.127 153 P CB 0.157 31.953 31.700 0.160 0.000 1.555 154 E N 3.209 123.538 120.200 0.215 0.000 3.661 154 E HA -0.145 4.205 4.350 -0.000 0.000 0.262 154 E C -1.301 175.443 176.600 0.240 0.000 0.817 154 E CA -0.229 56.347 56.400 0.294 0.000 0.977 154 E CB -0.148 29.799 29.700 0.411 0.000 0.854 154 E HN 0.399 nan 8.360 nan 0.000 0.566 155 P HA -0.124 nan 4.420 nan 0.000 0.253 155 P C 0.336 177.627 177.300 -0.015 0.000 1.260 155 P CA 0.460 63.573 63.100 0.022 0.000 0.800 155 P CB 0.138 31.816 31.700 -0.038 0.000 1.162 156 Y N 2.799 123.118 120.300 0.033 0.000 2.003 156 Y HA -0.266 4.284 4.550 -0.000 0.000 0.261 156 Y C 1.348 177.259 175.900 0.018 0.000 1.211 156 Y CA 2.215 60.328 58.100 0.023 0.000 1.098 156 Y CB -0.694 37.779 38.460 0.022 0.000 0.925 156 Y HN 0.128 nan 8.280 nan 0.000 0.498 157 K N -1.371 119.135 120.400 0.176 0.000 3.413 157 K HA 0.500 4.820 4.320 -0.000 0.000 0.180 157 K C -0.358 176.283 176.600 0.068 0.000 1.038 157 K CA 0.159 56.502 56.287 0.093 0.000 0.864 157 K CB 0.524 33.074 32.500 0.083 0.000 0.739 157 K HN 0.357 nan 8.250 nan 0.000 0.477 158 G N 1.007 109.850 108.800 0.073 0.000 2.767 158 G HA2 0.113 4.073 3.960 -0.000 0.000 0.686 158 G HA3 0.113 4.073 3.960 -0.000 0.000 0.686 158 G C -1.030 173.903 174.900 0.056 0.000 1.213 158 G CA -0.285 44.849 45.100 0.057 0.000 0.803 158 G HN 0.676 nan 8.290 nan 0.000 0.603 159 K N -0.399 120.040 120.400 0.065 0.000 9.664 159 K HA 0.514 4.834 4.320 -0.000 0.000 1.066 159 K C 0.025 176.723 176.600 0.162 0.000 1.999 159 K CA 0.679 57.010 56.287 0.074 0.000 1.126 159 K CB -0.582 31.903 32.500 -0.024 0.000 1.933 159 K HN 3.016 nan 8.250 nan 0.000 0.402 160 G N 2.091 111.023 108.800 0.220 0.000 2.339 160 G HA2 0.214 4.174 3.960 -0.000 0.000 0.381 160 G HA3 0.214 4.174 3.960 -0.000 0.000 0.381 160 G C -0.802 174.154 174.900 0.094 0.000 1.400 160 G CA -0.584 44.640 45.100 0.207 0.000 1.002 160 G HN 0.784 nan 8.290 nan 0.000 0.633 161 I N -0.962 119.619 120.570 0.017 0.000 2.575 161 I HA 0.703 4.873 4.170 -0.000 0.000 0.285 161 I C 0.377 176.419 176.117 -0.125 0.000 1.085 161 I CA -0.363 60.890 61.300 -0.079 0.000 1.403 161 I CB 0.839 38.748 38.000 -0.153 0.000 1.409 161 I HN 0.521 nan 8.210 nan 0.000 0.557 162 R N 4.065 124.463 120.500 -0.170 0.000 2.548 162 R HA 0.388 4.728 4.340 -0.000 0.000 0.280 162 R C -1.646 174.537 176.300 -0.196 0.000 1.061 162 R CA -0.936 55.072 56.100 -0.154 0.000 0.915 162 R CB 1.613 31.941 30.300 0.046 0.000 1.210 162 R HN 0.431 nan 8.270 nan 0.000 0.442 163 Y N 1.247 121.559 120.300 0.021 0.000 2.805 163 Y HA -0.052 4.498 4.550 0.000 0.000 0.331 163 Y C 1.075 176.987 175.900 0.019 0.000 1.241 163 Y CA -0.081 58.030 58.100 0.018 0.000 1.546 163 Y CB -0.118 38.351 38.460 0.015 0.000 1.248 163 Y HN 0.354 nan 8.280 nan 0.000 0.559 164 E N 2.071 122.327 120.200 0.094 0.000 2.739 164 E HA 0.017 4.367 4.350 -0.000 0.000 0.278 164 E C 0.770 177.421 176.600 0.085 0.000 0.978 164 E CA 1.059 57.502 56.400 0.071 0.000 0.978 164 E CB 0.030 29.762 29.700 0.054 0.000 0.982 164 E HN 0.881 nan 8.360 nan 0.000 0.469 165 G N 3.055 111.891 108.800 0.061 0.000 2.269 165 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.237 165 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.237 165 G C 0.079 175.018 174.900 0.065 0.000 0.761 165 G CA 0.574 45.706 45.100 0.054 0.000 1.141 165 G HN 0.347 nan 8.290 nan 0.000 0.319 166 E N 0.411 120.650 120.200 0.065 0.000 4.369 166 E HA 0.773 5.123 4.350 -0.000 0.000 0.215 166 E C 1.299 177.925 176.600 0.044 0.000 1.019 166 E CA 0.353 56.793 56.400 0.066 0.000 1.158 166 E CB 0.183 29.943 29.700 0.101 0.000 1.929 166 E HN 1.136 nan 8.360 nan 0.000 0.426 167 L N -2.456 118.793 121.223 0.044 0.000 2.933 167 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 167 L C -0.077 176.810 176.870 0.028 0.000 1.071 167 L CA -1.013 53.845 54.840 0.029 0.000 0.938 167 L CB 0.785 42.855 42.059 0.018 0.000 1.534 167 L HN 0.126 nan 8.230 nan 0.000 0.396 168 V N -0.585 119.341 119.914 0.019 0.000 4.175 168 V HA 0.730 4.850 4.120 -0.000 0.000 0.272 168 V C 0.387 176.486 176.094 0.008 0.000 1.171 168 V CA -0.414 61.896 62.300 0.017 0.000 0.803 168 V CB 0.912 32.743 31.823 0.014 0.000 1.223 168 V HN 0.924 nan 8.190 nan 0.000 0.413 169 R N -1.472 119.030 120.500 0.004 0.000 4.402 169 R HA 0.579 4.919 4.340 -0.000 0.000 0.242 169 R C -1.715 174.582 176.300 -0.004 0.000 0.924 169 R CA -0.440 55.655 56.100 -0.009 0.000 0.684 169 R CB 0.093 30.379 30.300 -0.022 0.000 1.928 169 R HN 0.408 nan 8.270 nan 0.000 0.368 170 L N 0.000 121.218 121.223 -0.008 0.000 2.949 170 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 170 L CA 0.000 54.842 54.840 0.003 0.000 0.813 170 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502