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 2bga_1_B DATA FIRST_RESID 32 DATA SEQUENCE KTVIKNETGT ISISXQLNKN VWVHTELGSX XXXXAVPSNG LVLNTSKGLV DATA SEQUENCE LVDSSWDDKL TKELIEMVEX KKFQKRXVTD VIITHAHADC IGGIKTLKER DATA SEQUENCE XGIKAHSTAL TAELAKKNGX XXXXXXXXXX XXXXXYEEPL GDLQTVTNLK DATA SEQUENCE FGNMKVETFY PGKGHTEDNI VVWLXXXPQY XXXNILVGGX LVKSTSAKDL DATA SEQUENCE GNVADAYVNE WSTSIENVLK RYRNINAVVP GHGEXXXXXX XXXXXVGDKG DATA SEQUENCE LLLHTLDLLK 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.554 176.600 -0.076 0.000 0.988 32 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 32 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 33 T N 0.790 115.274 114.554 -0.116 0.000 2.928 33 T HA 0.639 4.988 4.350 -0.001 0.000 0.296 33 T C -1.560 173.148 174.700 0.014 0.000 1.000 33 T CA -0.691 61.389 62.100 -0.035 0.000 0.989 33 T CB 1.267 70.123 68.868 -0.020 0.000 1.005 33 T HN 0.202 nan 8.240 nan 0.000 0.442 34 V N 4.399 124.376 119.914 0.105 0.000 2.623 34 V HA 0.590 4.709 4.120 -0.001 0.000 0.304 34 V C -0.639 175.552 176.094 0.162 0.000 1.054 34 V CA -0.861 61.532 62.300 0.156 0.000 0.882 34 V CB 1.859 33.734 31.823 0.087 0.000 1.002 34 V HN 0.819 nan 8.190 nan 0.000 0.424 35 I N 4.186 124.876 120.570 0.199 0.000 2.441 35 I HA 0.629 4.798 4.170 -0.001 0.000 0.295 35 I C -0.194 175.972 176.117 0.081 0.000 0.994 35 I CA -0.508 60.853 61.300 0.102 0.000 1.144 35 I CB 1.919 39.941 38.000 0.038 0.000 1.314 35 I HN 0.571 nan 8.210 nan 0.000 0.445 36 K N 3.987 124.416 120.400 0.048 0.000 2.512 36 K HA 0.397 4.716 4.320 -0.001 0.000 0.263 36 K C -1.129 175.485 176.600 0.023 0.000 0.966 36 K CA -1.083 55.231 56.287 0.045 0.000 0.851 36 K CB 1.825 34.355 32.500 0.050 0.000 1.395 36 K HN 0.598 nan 8.250 nan 0.000 0.440 37 N N 0.424 119.138 118.700 0.024 0.000 2.322 37 N HA -0.003 4.737 4.740 -0.001 0.000 0.270 37 N C 0.336 175.855 175.510 0.015 0.000 1.286 37 N CA -0.001 53.057 53.050 0.013 0.000 0.948 37 N CB 0.326 38.822 38.487 0.016 0.000 1.164 37 N HN 0.601 nan 8.380 nan 0.000 0.551 38 E N -1.315 118.891 120.200 0.010 0.000 2.208 38 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 38 E C 1.073 177.680 176.600 0.012 0.000 0.988 38 E CA 1.514 57.919 56.400 0.009 0.000 0.828 38 E CB -0.223 29.480 29.700 0.005 0.000 0.763 38 E HN 0.834 nan 8.360 nan 0.000 0.478 39 T N -2.713 111.849 114.554 0.013 0.000 3.088 39 T HA 0.167 4.516 4.350 -0.001 0.000 0.259 39 T C 1.655 176.366 174.700 0.019 0.000 1.122 39 T CA 0.457 62.565 62.100 0.013 0.000 1.095 39 T CB 0.381 69.255 68.868 0.011 0.000 0.930 39 T HN 0.273 nan 8.240 nan 0.000 0.508 40 G N 1.490 110.306 108.800 0.027 0.000 2.159 40 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.256 40 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.256 40 G C 0.999 175.927 174.900 0.047 0.000 0.977 40 G CA 0.929 46.051 45.100 0.036 0.000 0.652 40 G HN 0.897 nan 8.290 nan 0.000 0.531 41 T N -1.619 112.962 114.554 0.045 0.000 3.085 41 T HA 0.480 4.830 4.350 -0.001 0.000 0.263 41 T C 0.914 175.670 174.700 0.093 0.000 1.127 41 T CA 1.102 63.237 62.100 0.058 0.000 1.103 41 T CB 0.254 69.146 68.868 0.041 0.000 0.921 41 T HN 0.624 nan 8.240 nan 0.000 0.510 42 I N 1.906 122.527 120.570 0.086 0.000 2.512 42 I HA 0.453 4.623 4.170 -0.001 0.000 0.287 42 I C -0.771 175.406 176.117 0.100 0.000 1.069 42 I CA -0.900 60.462 61.300 0.104 0.000 1.056 42 I CB 2.314 40.360 38.000 0.076 0.000 1.229 42 I HN 0.205 nan 8.210 nan 0.000 0.429 43 S N 6.580 122.359 115.700 0.131 0.000 2.540 43 S HA 0.771 5.240 4.470 -0.001 0.000 0.275 43 S C -0.966 173.747 174.600 0.188 0.000 1.123 43 S CA -0.768 57.513 58.200 0.135 0.000 0.907 43 S CB 1.955 65.226 63.200 0.118 0.000 1.081 43 S HN 0.461 nan 8.310 nan 0.000 0.476 44 I N 2.308 123.014 120.570 0.226 0.000 2.382 44 I HA 0.472 4.641 4.170 -0.001 0.000 0.286 44 I C 0.114 176.514 176.117 0.472 0.000 1.002 44 I CA -0.360 61.158 61.300 0.365 0.000 1.135 44 I CB 1.771 39.965 38.000 0.324 0.000 1.288 44 I HN 0.578 nan 8.210 nan 0.000 0.448 48 L N 2.109 123.070 121.223 -0.436 0.000 2.298 48 L HA 0.294 4.633 4.340 -0.001 0.000 0.209 48 L C 0.099 176.828 176.870 -0.236 0.000 1.084 48 L CA 0.873 55.554 54.840 -0.265 0.000 0.816 48 L CB 0.077 42.001 42.059 -0.226 0.000 0.967 48 L HN 0.754 nan 8.230 nan 0.000 0.460 49 N N -3.642 114.890 118.700 -0.280 0.000 3.355 49 N HA 0.049 4.789 4.740 -0.001 0.000 0.238 49 N C -0.004 175.430 175.510 -0.127 0.000 1.466 49 N CA -0.744 52.211 53.050 -0.157 0.000 0.882 49 N CB 0.663 39.122 38.487 -0.047 0.000 1.406 49 N HN -0.251 nan 8.380 nan 0.000 0.500 50 K N -0.511 119.892 120.400 0.005 0.000 2.081 50 K HA -0.264 4.055 4.320 -0.001 0.000 0.222 50 K C 0.002 176.715 176.600 0.188 0.000 1.055 50 K CA 2.578 58.928 56.287 0.105 0.000 0.954 50 K CB -0.372 32.200 32.500 0.120 0.000 0.732 50 K HN 0.616 nan 8.250 nan 0.000 0.458 51 N N -0.483 118.284 118.700 0.111 0.000 2.204 51 N HA 0.084 4.823 4.740 -0.001 0.000 0.219 51 N C -1.134 174.382 175.510 0.009 0.000 1.151 51 N CA 0.079 53.181 53.050 0.087 0.000 0.867 51 N CB 1.571 40.091 38.487 0.054 0.000 1.043 51 N HN -0.071 nan 8.380 nan 0.000 0.516 52 V N 1.704 121.568 119.914 -0.083 0.000 2.326 52 V HA 0.362 4.481 4.120 -0.001 0.000 0.281 52 V C -0.952 175.106 176.094 -0.060 0.000 1.015 52 V CA -0.726 61.476 62.300 -0.162 0.000 0.823 52 V CB 0.756 32.292 31.823 -0.478 0.000 1.009 52 V HN 0.084 nan 8.190 nan 0.000 0.436 53 W N 3.037 124.275 121.300 -0.103 0.000 2.647 53 W HA 0.741 5.401 4.660 -0.001 0.000 0.353 53 W C -0.415 176.093 176.519 -0.017 0.000 1.080 53 W CA -0.796 56.544 57.345 -0.008 0.000 1.208 53 W CB 1.735 31.261 29.460 0.109 0.000 1.396 53 W HN 0.226 nan 8.180 nan 0.000 0.573 54 V N 2.395 122.432 119.914 0.205 0.000 2.435 54 V HA 0.281 4.400 4.120 -0.001 0.000 0.290 54 V C -0.540 175.666 176.094 0.187 0.000 1.030 54 V CA -0.889 61.466 62.300 0.091 0.000 0.881 54 V CB 0.892 32.722 31.823 0.012 0.000 0.983 54 V HN 0.552 nan 8.190 nan 0.000 0.445 55 H N 1.180 120.319 119.070 0.116 0.000 2.466 55 H HA 0.796 5.351 4.556 -0.001 0.000 0.338 55 H C -0.690 174.693 175.328 0.091 0.000 1.091 55 H CA -0.653 55.462 56.048 0.113 0.000 1.207 55 H CB 1.580 31.395 29.762 0.088 0.000 1.466 55 H HN 0.472 nan 8.280 nan 0.000 0.493 56 T N 4.016 118.719 114.554 0.249 0.000 2.848 56 T HA 0.444 4.793 4.350 -0.001 0.000 0.285 56 T C -0.729 174.121 174.700 0.249 0.000 0.995 56 T CA -0.837 61.387 62.100 0.208 0.000 0.970 56 T CB 1.345 70.305 68.868 0.154 0.000 0.976 56 T HN 0.707 nan 8.240 nan 0.000 0.441 57 E N 1.502 121.884 120.200 0.304 0.000 2.336 57 E HA 0.633 4.982 4.350 -0.001 0.000 0.267 57 E C -0.943 175.916 176.600 0.431 0.000 0.906 57 E CA -0.752 55.849 56.400 0.334 0.000 0.781 57 E CB 1.787 31.711 29.700 0.374 0.000 1.261 57 E HN 0.406 nan 8.360 nan 0.000 0.436 58 L N 1.359 122.733 121.223 0.252 0.000 2.309 58 L HA 0.868 5.207 4.340 -0.001 0.000 0.282 58 L C 0.446 177.163 176.870 -0.255 0.000 1.036 58 L CA -0.294 54.585 54.840 0.065 0.000 0.806 58 L CB 1.359 43.420 42.059 0.003 0.000 1.220 58 L HN 0.714 nan 8.230 nan 0.000 0.429 59 G N 0.861 109.161 108.800 -0.834 0.000 2.490 59 G HA2 0.719 4.678 3.960 -0.001 0.000 0.308 59 G HA3 0.719 4.678 3.960 -0.001 0.000 0.308 59 G C -1.616 172.445 174.900 -1.399 0.000 1.286 59 G CA 0.401 44.691 45.100 -1.349 0.000 0.825 59 G HN 0.841 nan 8.290 nan 0.000 0.479 67 V N 2.596 122.373 119.914 -0.228 0.000 2.417 67 V HA 0.552 4.671 4.120 -0.001 0.000 0.291 67 V C -2.218 173.904 176.094 0.046 0.000 1.024 67 V CA -1.745 60.481 62.300 -0.123 0.000 0.861 67 V CB 1.981 33.707 31.823 -0.162 0.000 0.985 67 V HN 0.516 nan 8.190 nan 0.000 0.436 68 P HA 0.255 nan 4.420 nan 0.000 0.278 68 P C -0.737 176.850 177.300 0.480 0.000 1.238 68 P CA -0.191 63.086 63.100 0.296 0.000 0.794 68 P CB 1.661 33.475 31.700 0.189 0.000 0.955 69 S N 2.393 118.399 115.700 0.510 0.000 2.557 69 S HA 0.400 4.870 4.470 -0.001 0.000 0.291 69 S C -0.597 174.086 174.600 0.139 0.000 1.116 69 S CA -0.758 57.671 58.200 0.382 0.000 0.992 69 S CB 0.330 63.532 63.200 0.003 0.000 1.028 69 S HN 0.283 nan 8.310 nan 0.000 0.484 70 N N 2.004 120.718 118.700 0.024 0.000 2.508 70 N HA 0.722 5.462 4.740 -0.001 0.000 0.285 70 N C 0.202 175.538 175.510 -0.289 0.000 1.144 70 N CA -0.203 52.782 53.050 -0.108 0.000 0.978 70 N CB 1.680 40.118 38.487 -0.081 0.000 1.180 70 N HN 0.826 nan 8.380 nan 0.000 0.484 71 G N -0.448 107.989 108.800 -0.605 0.000 2.870 71 G HA2 0.651 4.610 3.960 -0.001 0.000 0.299 71 G HA3 0.651 4.610 3.960 -0.001 0.000 0.299 71 G C -1.842 172.696 174.900 -0.603 0.000 1.324 71 G CA -0.231 44.355 45.100 -0.857 0.000 0.808 71 G HN 0.380 nan 8.290 nan 0.000 0.535 72 L N -0.601 120.464 121.223 -0.262 0.000 2.409 72 L HA 0.770 5.110 4.340 -0.001 0.000 0.262 72 L C -0.948 176.016 176.870 0.158 0.000 0.992 72 L CA -0.714 54.112 54.840 -0.022 0.000 0.817 72 L CB 2.502 44.530 42.059 -0.050 0.000 1.350 72 L HN 0.391 nan 8.230 nan 0.000 0.411 73 V N 4.866 124.868 119.914 0.147 0.000 2.444 73 V HA 0.522 4.642 4.120 -0.001 0.000 0.294 73 V C -0.575 175.501 176.094 -0.031 0.000 1.022 73 V CA -0.546 61.798 62.300 0.073 0.000 0.850 73 V CB 1.609 33.498 31.823 0.110 0.000 0.992 73 V HN 0.510 nan 8.190 nan 0.000 0.426 74 L N 3.849 124.993 121.223 -0.131 0.000 2.313 74 L HA 0.572 4.911 4.340 -0.001 0.000 0.283 74 L C -0.156 176.564 176.870 -0.249 0.000 1.013 74 L CA -0.553 54.192 54.840 -0.158 0.000 0.816 74 L CB 1.694 43.679 42.059 -0.122 0.000 1.236 74 L HN 0.525 nan 8.230 nan 0.000 0.419 75 N N 2.162 120.698 118.700 -0.273 0.000 2.500 75 N HA 0.219 4.959 4.740 -0.001 0.000 0.236 75 N C -0.489 174.941 175.510 -0.132 0.000 1.022 75 N CA -0.210 52.641 53.050 -0.331 0.000 0.935 75 N CB 0.826 39.031 38.487 -0.469 0.000 1.147 75 N HN 0.704 nan 8.380 nan 0.000 0.512 76 T N -0.438 114.058 114.554 -0.098 0.000 2.925 76 T HA 0.288 4.638 4.350 -0.001 0.000 0.285 76 T C 1.299 175.998 174.700 -0.002 0.000 1.021 76 T CA -0.482 61.613 62.100 -0.009 0.000 1.042 76 T CB 1.056 69.953 68.868 0.048 0.000 1.037 76 T HN 0.308 nan 8.240 nan 0.000 0.481 77 S N 0.729 116.446 115.700 0.027 0.000 2.500 77 S HA -0.007 4.462 4.470 -0.001 0.000 0.239 77 S C 1.150 175.768 174.600 0.031 0.000 0.989 77 S CA 0.209 58.425 58.200 0.027 0.000 0.951 77 S CB -0.381 62.838 63.200 0.032 0.000 0.759 77 S HN 0.683 nan 8.310 nan 0.000 0.523 78 K N 1.505 121.933 120.400 0.046 0.000 2.440 78 K HA 0.417 4.736 4.320 -0.001 0.000 0.206 78 K C 0.910 177.528 176.600 0.031 0.000 1.025 78 K CA 0.469 56.790 56.287 0.057 0.000 1.135 78 K CB 0.378 32.944 32.500 0.110 0.000 0.856 78 K HN 0.532 nan 8.250 nan 0.000 0.502 79 G N 0.752 109.549 108.800 -0.006 0.000 2.373 79 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.634 79 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.634 79 G C -1.364 173.477 174.900 -0.099 0.000 1.267 79 G CA -1.064 44.013 45.100 -0.040 0.000 1.008 79 G HN 0.057 nan 8.290 nan 0.000 0.497 80 L N 0.023 121.173 121.223 -0.121 0.000 2.289 80 L HA 0.658 4.998 4.340 -0.001 0.000 0.285 80 L C 0.191 176.933 176.870 -0.212 0.000 1.049 80 L CA -1.062 53.671 54.840 -0.178 0.000 0.804 80 L CB 1.589 43.559 42.059 -0.148 0.000 1.195 80 L HN 0.451 nan 8.230 nan 0.000 0.428 81 V N 4.658 124.411 119.914 -0.268 0.000 2.495 81 V HA 0.499 4.618 4.120 -0.001 0.000 0.298 81 V C 0.097 176.071 176.094 -0.200 0.000 1.031 81 V CA -0.530 61.565 62.300 -0.342 0.000 0.871 81 V CB 2.061 33.508 31.823 -0.627 0.000 0.988 81 V HN 0.530 nan 8.190 nan 0.000 0.432 82 L N 3.852 124.995 121.223 -0.133 0.000 2.313 82 L HA 0.732 5.071 4.340 -0.001 0.000 0.268 82 L C -0.823 176.049 176.870 0.004 0.000 1.010 82 L CA -1.079 53.748 54.840 -0.022 0.000 0.814 82 L CB 2.236 44.292 42.059 -0.004 0.000 1.304 82 L HN 0.315 nan 8.230 nan 0.000 0.441 83 V N 1.029 120.989 119.914 0.075 0.000 2.325 83 V HA 0.397 4.517 4.120 -0.001 0.000 0.280 83 V C -0.948 175.200 176.094 0.090 0.000 1.016 83 V CA -0.479 61.847 62.300 0.044 0.000 0.818 83 V CB 0.689 32.513 31.823 0.002 0.000 1.019 83 V HN 0.810 nan 8.190 nan 0.000 0.434 84 D N 2.108 122.550 120.400 0.071 0.000 10.694 84 D HA -0.131 4.508 4.640 -0.001 0.000 0.343 84 D C 0.321 176.684 176.300 0.104 0.000 3.140 84 D CA 0.922 54.953 54.000 0.052 0.000 2.670 84 D CB -0.069 40.738 40.800 0.011 0.000 1.232 84 D HN 0.727 nan 8.370 nan 0.000 0.946 85 S N -0.284 115.419 115.700 0.004 0.000 3.006 85 S HA 0.768 5.238 4.470 -0.001 0.000 0.225 85 S C 0.423 175.011 174.600 -0.020 0.000 1.097 85 S CA 0.206 58.385 58.200 -0.035 0.000 1.260 85 S CB 1.707 64.871 63.200 -0.061 0.000 1.085 85 S HN 0.612 nan 8.310 nan 0.000 0.568 86 S N -1.730 113.938 115.700 -0.054 0.000 2.851 86 S HA 0.455 4.924 4.470 -0.001 0.000 0.317 86 S C 0.009 174.564 174.600 -0.076 0.000 1.144 86 S CA -0.738 57.426 58.200 -0.060 0.000 0.862 86 S CB -0.024 63.216 63.200 0.066 0.000 1.259 86 S HN 0.671 nan 8.310 nan 0.000 0.564 87 W N 1.854 123.191 121.300 0.061 0.000 2.321 87 W HA -0.029 4.631 4.660 0.000 0.000 0.306 87 W C 0.844 177.399 176.519 0.060 0.000 1.217 87 W CA 1.439 58.820 57.345 0.059 0.000 1.257 87 W CB -0.288 29.207 29.460 0.060 0.000 1.145 87 W HN 0.784 nan 8.180 nan 0.000 0.509 88 D N -4.267 116.296 120.400 0.272 0.000 2.812 88 D HA 0.090 4.729 4.640 -0.001 0.000 0.318 88 D C 0.427 176.797 176.300 0.117 0.000 1.234 88 D CA -0.563 53.545 54.000 0.181 0.000 0.989 88 D CB 0.289 41.190 40.800 0.167 0.000 1.442 88 D HN -0.318 nan 8.370 nan 0.000 0.537 89 D N -0.511 119.944 120.400 0.092 0.000 2.123 89 D HA -0.091 4.548 4.640 -0.001 0.000 0.200 89 D C 1.518 177.848 176.300 0.049 0.000 0.976 89 D CA 0.927 54.963 54.000 0.060 0.000 0.831 89 D CB 0.128 40.960 40.800 0.052 0.000 0.974 89 D HN 0.338 nan 8.370 nan 0.000 0.469 90 K N 0.612 121.044 120.400 0.054 0.000 2.044 90 K HA -0.128 4.191 4.320 -0.001 0.000 0.210 90 K C 2.390 179.016 176.600 0.044 0.000 1.049 90 K CA 0.796 57.108 56.287 0.042 0.000 0.927 90 K CB -0.269 32.257 32.500 0.042 0.000 0.713 90 K HN 0.171 nan 8.250 nan 0.000 0.443 91 L N 0.480 121.745 121.223 0.070 0.000 2.093 91 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 91 L C 2.490 179.387 176.870 0.044 0.000 1.085 91 L CA 1.167 56.055 54.840 0.080 0.000 0.755 91 L CB -0.665 41.487 42.059 0.155 0.000 0.904 91 L HN 0.208 nan 8.230 nan 0.000 0.435 92 T N -0.578 113.996 114.554 0.034 0.000 2.737 92 T HA -0.217 4.132 4.350 -0.001 0.000 0.265 92 T C 1.942 176.628 174.700 -0.024 0.000 1.038 92 T CA 1.376 63.469 62.100 -0.012 0.000 1.144 92 T CB -0.057 68.808 68.868 -0.006 0.000 0.866 92 T HN 0.227 nan 8.240 nan 0.000 0.434 93 K N 0.916 121.313 120.400 -0.005 0.000 2.057 93 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 93 K C 2.354 178.944 176.600 -0.016 0.000 1.049 93 K CA 1.576 57.857 56.287 -0.011 0.000 0.931 93 K CB -0.072 32.428 32.500 0.000 0.000 0.714 93 K HN 0.388 nan 8.250 nan 0.000 0.440 94 E N 0.404 120.599 120.200 -0.007 0.000 2.072 94 E HA -0.204 4.145 4.350 -0.001 0.000 0.191 94 E C 2.085 178.670 176.600 -0.024 0.000 0.985 94 E CA 0.969 57.363 56.400 -0.010 0.000 0.801 94 E CB -0.083 29.621 29.700 0.006 0.000 0.750 94 E HN 0.274 nan 8.360 nan 0.000 0.452 95 L N 1.091 122.294 121.223 -0.033 0.000 2.012 95 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 95 L C 2.080 178.900 176.870 -0.084 0.000 1.073 95 L CA 1.728 56.527 54.840 -0.067 0.000 0.748 95 L CB -0.411 41.572 42.059 -0.127 0.000 0.891 95 L HN 0.234 nan 8.230 nan 0.000 0.431 96 I N -0.311 120.211 120.570 -0.079 0.000 2.179 96 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 96 I C 2.392 178.478 176.117 -0.051 0.000 1.088 96 I CA 1.652 62.910 61.300 -0.069 0.000 1.357 96 I CB -0.509 37.456 38.000 -0.059 0.000 1.051 96 I HN 0.372 nan 8.210 nan 0.000 0.409 97 E N 0.356 120.530 120.200 -0.044 0.000 2.265 97 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 97 E C 2.221 178.788 176.600 -0.055 0.000 0.996 97 E CA 1.101 57.477 56.400 -0.041 0.000 0.832 97 E CB -0.082 29.599 29.700 -0.032 0.000 0.756 97 E HN 0.539 nan 8.360 nan 0.000 0.491 98 M N 0.388 119.950 119.600 -0.062 0.000 2.134 98 M HA -0.127 4.353 4.480 -0.001 0.000 0.262 98 M C 2.652 178.875 176.300 -0.129 0.000 1.076 98 M CA 1.195 56.443 55.300 -0.086 0.000 1.143 98 M CB -0.171 32.388 32.600 -0.068 0.000 1.346 98 M HN 0.128 nan 8.290 nan 0.000 0.421 99 V N -1.539 118.322 119.914 -0.088 0.000 2.427 99 V HA -0.113 4.006 4.120 -0.001 0.000 0.248 99 V C 1.009 177.114 176.094 0.017 0.000 1.051 99 V CA 1.011 63.291 62.300 -0.034 0.000 1.048 99 V CB -1.161 30.703 31.823 0.068 0.000 0.666 99 V HN 0.370 nan 8.190 nan 0.000 0.456 103 K N 0.856 121.046 120.400 -0.351 0.000 2.097 103 K HA 0.013 4.333 4.320 -0.001 0.000 0.206 103 K C 1.150 177.302 176.600 -0.746 0.000 1.049 103 K CA 2.045 57.944 56.287 -0.646 0.000 0.933 103 K CB -0.194 31.684 32.500 -1.037 0.000 0.717 103 K HN 0.240 nan 8.250 nan 0.000 0.442 104 F N 0.600 120.441 119.950 -0.182 0.000 2.721 104 F HA 0.288 4.814 4.527 -0.001 0.000 0.301 104 F C 0.137 175.885 175.800 -0.087 0.000 1.096 104 F CA -0.170 57.744 58.000 -0.144 0.000 1.308 104 F CB 0.219 39.112 39.000 -0.178 0.000 1.086 104 F HN -0.057 nan 8.300 nan 0.000 0.587 105 Q N 1.281 121.103 119.800 0.038 0.000 2.478 105 Q HA -0.228 4.112 4.340 -0.001 0.000 0.286 105 Q C -0.365 175.657 176.000 0.037 0.000 1.299 105 Q CA 0.977 56.792 55.803 0.020 0.000 0.826 105 Q CB -1.913 26.832 28.738 0.012 0.000 1.199 105 Q HN 0.715 nan 8.270 nan 0.000 0.451 106 K N -2.362 118.066 120.400 0.046 0.000 2.575 106 K HA 0.741 5.060 4.320 -0.001 0.000 0.279 106 K C -0.477 176.129 176.600 0.011 0.000 0.969 106 K CA -1.190 55.112 56.287 0.025 0.000 0.868 106 K CB 1.753 34.267 32.500 0.023 0.000 1.457 106 K HN -0.110 nan 8.250 nan 0.000 0.426 110 T N -0.846 113.668 114.554 -0.067 0.000 3.058 110 T HA 0.330 4.679 4.350 -0.001 0.000 0.247 110 T C 0.136 174.816 174.700 -0.032 0.000 0.987 110 T CA 0.531 62.608 62.100 -0.038 0.000 1.062 110 T CB 0.552 69.410 68.868 -0.017 0.000 1.048 110 T HN 0.573 nan 8.240 nan 0.000 0.468 111 D N 0.148 120.491 120.400 -0.095 0.000 2.575 111 D HA 0.693 5.332 4.640 -0.001 0.000 0.236 111 D C -1.561 174.698 176.300 -0.070 0.000 1.075 111 D CA -0.513 53.467 54.000 -0.034 0.000 0.860 111 D CB 2.843 43.600 40.800 -0.072 0.000 1.475 111 D HN 0.121 nan 8.370 nan 0.000 0.474 112 V N 1.998 121.948 119.914 0.060 0.000 2.668 112 V HA 0.363 4.482 4.120 -0.001 0.000 0.304 112 V C -0.551 175.608 176.094 0.109 0.000 1.071 112 V CA -0.702 61.615 62.300 0.028 0.000 0.894 112 V CB 1.697 33.522 31.823 0.002 0.000 1.008 112 V HN 0.508 nan 8.190 nan 0.000 0.425 113 I N 5.524 126.136 120.570 0.070 0.000 2.325 113 I HA 0.361 4.531 4.170 -0.001 0.000 0.291 113 I C -0.415 175.741 176.117 0.065 0.000 1.019 113 I CA -0.403 60.958 61.300 0.101 0.000 1.302 113 I CB 1.166 39.210 38.000 0.073 0.000 1.401 113 I HN 0.369 nan 8.210 nan 0.000 0.485 114 I N 6.497 127.103 120.570 0.061 0.000 2.291 114 I HA 0.062 4.231 4.170 -0.001 0.000 0.292 114 I C 1.605 177.742 176.117 0.032 0.000 1.064 114 I CA -0.011 61.295 61.300 0.011 0.000 1.269 114 I CB 0.900 38.886 38.000 -0.024 0.000 1.418 114 I HN 0.649 nan 8.210 nan 0.000 0.485 115 T N 2.474 117.058 114.554 0.049 0.000 2.995 115 T HA -0.039 4.311 4.350 -0.001 0.000 0.269 115 T C 0.608 175.426 174.700 0.197 0.000 1.091 115 T CA 0.974 63.144 62.100 0.117 0.000 1.128 115 T CB -0.175 68.775 68.868 0.135 0.000 0.891 115 T HN 0.755 nan 8.240 nan 0.000 0.492 116 H N -2.146 116.894 119.070 -0.051 0.000 2.951 116 H HA 0.484 5.039 4.556 -0.001 0.000 0.292 116 H C -0.666 174.600 175.328 -0.103 0.000 1.412 116 H CA -0.544 55.454 56.048 -0.083 0.000 1.206 116 H CB 0.996 30.691 29.762 -0.112 0.000 1.862 116 H HN 0.033 nan 8.280 nan 0.000 0.502 117 A N 1.623 124.369 122.820 -0.124 0.000 2.324 117 A HA 0.109 4.428 4.320 -0.001 0.000 0.240 117 A C -0.033 177.500 177.584 -0.084 0.000 1.347 117 A CA 0.007 51.961 52.037 -0.139 0.000 1.036 117 A CB -1.460 17.541 19.000 0.002 0.000 0.917 117 A HN 0.596 nan 8.150 nan 0.000 0.519 118 H N -2.055 116.780 119.070 -0.391 0.000 2.502 118 H HA 0.436 4.992 4.556 -0.001 0.000 0.338 118 H C 1.561 176.699 175.328 -0.317 0.000 1.155 118 H CA -0.525 55.393 56.048 -0.218 0.000 1.237 118 H CB 1.747 31.480 29.762 -0.048 0.000 1.534 118 H HN 0.297 nan 8.280 nan 0.000 0.523 119 A N 1.905 124.726 122.820 0.002 0.000 1.915 119 A HA -0.293 4.027 4.320 -0.001 0.000 0.220 119 A C 1.762 179.248 177.584 -0.165 0.000 1.198 119 A CA 2.299 54.336 52.037 0.001 0.000 0.647 119 A CB -0.595 18.564 19.000 0.267 0.000 0.825 119 A HN 0.913 nan 8.150 nan 0.000 0.456 120 D N -1.464 118.722 120.400 -0.356 0.000 2.378 120 D HA -0.028 4.612 4.640 -0.001 0.000 0.227 120 D C 1.298 177.304 176.300 -0.489 0.000 1.012 120 D CA 1.090 54.604 54.000 -0.809 0.000 0.905 120 D CB -0.743 39.241 40.800 -1.360 0.000 0.895 120 D HN 0.411 nan 8.370 nan 0.000 0.532 121 C N -0.684 118.390 119.300 -0.377 0.000 3.095 121 C HA 0.410 4.869 4.460 -0.001 0.000 0.472 121 C C 1.826 176.659 174.990 -0.263 0.000 1.348 121 C CA -0.444 58.389 59.018 -0.307 0.000 2.206 121 C CB 0.288 27.775 27.740 -0.422 0.000 3.088 121 C HN 0.347 nan 8.230 nan 0.000 0.599 122 I N 0.856 121.217 120.570 -0.348 0.000 4.102 122 I HA 0.225 4.394 4.170 -0.001 0.000 0.325 122 I C 1.827 177.718 176.117 -0.377 0.000 1.471 122 I CA 0.405 61.491 61.300 -0.355 0.000 1.133 122 I CB -0.001 37.729 38.000 -0.451 0.000 1.184 122 I HN 0.308 nan 8.210 nan 0.000 0.451 123 G N 0.473 109.116 108.800 -0.262 0.000 2.498 123 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.219 123 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.219 123 G C 1.251 176.180 174.900 0.047 0.000 1.119 123 G CA 0.777 45.854 45.100 -0.038 0.000 0.766 123 G HN 0.515 nan 8.290 nan 0.000 0.552 124 G N -0.022 108.771 108.800 -0.010 0.000 3.690 124 G HA2 0.268 4.227 3.960 -0.001 0.000 0.283 124 G HA3 0.268 4.227 3.960 -0.001 0.000 0.283 124 G C 1.153 176.056 174.900 0.006 0.000 1.057 124 G CA -0.065 45.045 45.100 0.015 0.000 0.821 124 G HN 0.240 nan 8.290 nan 0.000 0.526 125 I N 0.708 121.280 120.570 0.002 0.000 2.185 125 I HA -0.184 3.985 4.170 -0.001 0.000 0.246 125 I C 2.527 178.658 176.117 0.022 0.000 1.088 125 I CA 1.683 62.986 61.300 0.005 0.000 1.347 125 I CB 0.089 38.101 38.000 0.019 0.000 1.041 125 I HN 0.083 nan 8.210 nan 0.000 0.415 126 K N -0.628 119.799 120.400 0.045 0.000 2.074 126 K HA -0.200 4.119 4.320 -0.001 0.000 0.209 126 K C 2.011 178.622 176.600 0.018 0.000 1.048 126 K CA 2.176 58.484 56.287 0.035 0.000 0.926 126 K CB -0.396 32.131 32.500 0.045 0.000 0.713 126 K HN 0.424 nan 8.250 nan 0.000 0.444 127 T N 1.994 116.557 114.554 0.015 0.000 2.746 127 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 127 T C 1.845 176.541 174.700 -0.007 0.000 1.039 127 T CA 0.928 63.030 62.100 0.003 0.000 1.142 127 T CB -0.124 68.744 68.868 0.000 0.000 0.866 127 T HN 0.117 nan 8.240 nan 0.000 0.444 128 L N 0.613 121.829 121.223 -0.011 0.000 1.970 128 L HA -0.159 4.180 4.340 -0.001 0.000 0.212 128 L C 2.666 179.526 176.870 -0.017 0.000 1.071 128 L CA 1.686 56.515 54.840 -0.019 0.000 0.751 128 L CB -0.610 41.434 42.059 -0.024 0.000 0.889 128 L HN 0.254 nan 8.230 nan 0.000 0.432 129 K N 0.133 120.525 120.400 -0.012 0.000 2.032 129 K HA -0.249 4.070 4.320 -0.001 0.000 0.209 129 K C 2.028 178.623 176.600 -0.008 0.000 1.048 129 K CA 1.684 57.964 56.287 -0.011 0.000 0.927 129 K CB -0.210 32.288 32.500 -0.004 0.000 0.712 129 K HN 0.281 nan 8.250 nan 0.000 0.441 130 E N 0.600 120.798 120.200 -0.004 0.000 2.204 130 E HA -0.122 4.227 4.350 -0.001 0.000 0.195 130 E C 0.417 177.014 176.600 -0.006 0.000 0.990 130 E CA 0.850 57.249 56.400 -0.003 0.000 0.821 130 E CB 0.298 29.998 29.700 0.001 0.000 0.750 130 E HN 0.199 nan 8.360 nan 0.000 0.477 134 I N 1.403 121.960 120.570 -0.023 0.000 2.359 134 I HA 0.318 4.488 4.170 -0.001 0.000 0.294 134 I C -0.043 176.049 176.117 -0.042 0.000 0.987 134 I CA -1.037 60.247 61.300 -0.027 0.000 1.225 134 I CB 1.644 39.626 38.000 -0.029 0.000 1.366 134 I HN -0.163 nan 8.210 nan 0.000 0.466 135 K N 5.748 126.119 120.400 -0.048 0.000 2.382 135 K HA 0.212 4.531 4.320 -0.001 0.000 0.286 135 K C -0.063 176.451 176.600 -0.144 0.000 1.062 135 K CA -0.058 56.148 56.287 -0.136 0.000 1.000 135 K CB 0.663 33.069 32.500 -0.156 0.000 0.954 135 K HN 0.660 nan 8.250 nan 0.000 0.470 136 A N 6.129 128.860 122.820 -0.147 0.000 2.910 136 A HA 0.148 4.467 4.320 -0.001 0.000 0.316 136 A C -0.075 177.456 177.584 -0.087 0.000 1.493 136 A CA -0.603 51.390 52.037 -0.073 0.000 1.150 136 A CB -0.308 18.663 19.000 -0.048 0.000 1.159 136 A HN 0.598 nan 8.150 nan 0.000 0.526 137 H N 1.289 120.373 119.070 0.024 0.000 2.836 137 H HA 0.395 4.950 4.556 -0.001 0.000 0.368 137 H C 0.652 175.996 175.328 0.026 0.000 1.164 137 H CA 1.520 57.593 56.048 0.043 0.000 1.425 137 H CB 1.075 30.888 29.762 0.086 0.000 1.414 137 H HN 0.859 nan 8.280 nan 0.000 0.614 138 S N 0.153 115.941 115.700 0.146 0.000 2.686 138 S HA 0.120 4.589 4.470 -0.001 0.000 0.273 138 S C -0.301 174.328 174.600 0.049 0.000 1.060 138 S CA -0.574 57.672 58.200 0.077 0.000 0.845 138 S CB 0.605 63.823 63.200 0.030 0.000 1.086 138 S HN 0.784 nan 8.310 nan 0.000 0.461 139 T N -0.430 114.133 114.554 0.015 0.000 2.788 139 T HA 0.704 5.054 4.350 -0.001 0.000 0.287 139 T C 1.683 176.359 174.700 -0.039 0.000 1.007 139 T CA -0.167 61.918 62.100 -0.026 0.000 1.005 139 T CB 0.570 69.386 68.868 -0.086 0.000 1.012 139 T HN 1.693 nan 8.240 nan 0.000 0.530 140 A N 0.334 123.119 122.820 -0.059 0.000 1.968 140 A HA 0.084 4.403 4.320 -0.001 0.000 0.217 140 A C 2.126 179.672 177.584 -0.062 0.000 1.169 140 A CA 1.150 53.156 52.037 -0.051 0.000 0.638 140 A CB -0.939 18.030 19.000 -0.053 0.000 0.812 140 A HN 0.795 nan 8.150 nan 0.000 0.446 141 L N -0.430 120.731 121.223 -0.102 0.000 2.093 141 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 141 L C 2.347 179.179 176.870 -0.062 0.000 1.085 141 L CA 2.603 57.382 54.840 -0.103 0.000 0.755 141 L CB -0.843 41.109 42.059 -0.179 0.000 0.904 141 L HN 0.314 nan 8.230 nan 0.000 0.435 142 T N -0.343 114.178 114.554 -0.055 0.000 2.821 142 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 142 T C 1.899 176.592 174.700 -0.012 0.000 1.046 142 T CA 1.100 63.186 62.100 -0.025 0.000 1.139 142 T CB -0.338 68.522 68.868 -0.014 0.000 0.871 142 T HN 0.521 nan 8.240 nan 0.000 0.454 143 A N 2.298 125.110 122.820 -0.014 0.000 1.877 143 A HA -0.166 4.154 4.320 -0.001 0.000 0.216 143 A C 2.237 179.827 177.584 0.011 0.000 1.186 143 A CA 1.853 53.889 52.037 -0.002 0.000 0.620 143 A CB -0.551 18.445 19.000 -0.008 0.000 0.822 143 A HN 0.755 nan 8.150 nan 0.000 0.443 144 E N -0.061 120.140 120.200 0.001 0.000 2.107 144 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 144 E C 1.932 178.548 176.600 0.027 0.000 0.982 144 E CA 1.034 57.440 56.400 0.009 0.000 0.809 144 E CB -0.469 29.228 29.700 -0.005 0.000 0.756 144 E HN 0.565 nan 8.360 nan 0.000 0.459 145 L N 1.038 122.277 121.223 0.027 0.000 2.056 145 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 145 L C 2.847 179.774 176.870 0.096 0.000 1.078 145 L CA 1.030 55.901 54.840 0.052 0.000 0.749 145 L CB -0.591 41.492 42.059 0.040 0.000 0.901 145 L HN 0.260 nan 8.230 nan 0.000 0.433 146 A N 0.206 123.080 122.820 0.090 0.000 1.948 146 A HA -0.292 4.027 4.320 -0.001 0.000 0.220 146 A C 2.391 180.101 177.584 0.210 0.000 1.177 146 A CA 2.218 54.351 52.037 0.161 0.000 0.636 146 A CB -0.471 18.574 19.000 0.075 0.000 0.815 146 A HN 0.364 nan 8.150 nan 0.000 0.449 147 K N -0.220 120.248 120.400 0.113 0.000 2.103 147 K HA -0.127 4.193 4.320 -0.001 0.000 0.204 147 K C 2.139 178.774 176.600 0.059 0.000 1.052 147 K CA 1.497 57.831 56.287 0.079 0.000 0.945 147 K CB -0.171 32.356 32.500 0.045 0.000 0.722 147 K HN 0.453 nan 8.250 nan 0.000 0.443 148 K N 0.652 121.090 120.400 0.065 0.000 2.063 148 K HA -0.125 4.195 4.320 -0.001 0.000 0.208 148 K C 0.968 177.594 176.600 0.043 0.000 1.048 148 K CA 1.732 58.048 56.287 0.049 0.000 0.928 148 K CB -0.006 32.528 32.500 0.056 0.000 0.713 148 K HN 0.186 nan 8.250 nan 0.000 0.442 149 N N 0.672 119.424 118.700 0.086 0.000 2.434 149 N HA 0.062 4.801 4.740 -0.001 0.000 0.196 149 N C 0.471 175.871 175.510 -0.183 0.000 1.183 149 N CA 0.892 53.964 53.050 0.037 0.000 0.849 149 N CB 0.440 39.065 38.487 0.231 0.000 0.992 149 N HN 0.435 nan 8.380 nan 0.000 0.460 168 E N 1.005 121.316 120.200 0.186 0.000 2.404 168 E HA 0.106 4.455 4.350 -0.001 0.000 0.261 168 E C -0.759 175.893 176.600 0.087 0.000 1.074 168 E CA -0.260 56.199 56.400 0.097 0.000 0.917 168 E CB 0.663 30.404 29.700 0.069 0.000 0.965 168 E HN 0.427 nan 8.360 nan 0.000 0.433 169 E N 2.240 122.470 120.200 0.050 0.000 2.289 169 E HA 0.121 4.470 4.350 -0.001 0.000 0.278 169 E C -2.148 174.458 176.600 0.010 0.000 1.032 169 E CA -1.693 54.726 56.400 0.032 0.000 0.854 169 E CB 0.841 30.553 29.700 0.020 0.000 1.046 169 E HN 0.202 nan 8.360 nan 0.000 0.409 170 P HA 0.055 nan 4.420 nan 0.000 0.307 170 P C 0.437 177.723 177.300 -0.024 0.000 1.306 170 P CA -0.364 62.726 63.100 -0.017 0.000 0.742 170 P CB 0.592 32.283 31.700 -0.015 0.000 1.349 171 L N -1.105 120.094 121.223 -0.040 0.000 2.109 171 L HA 0.066 4.405 4.340 -0.001 0.000 0.207 171 L C 1.381 178.240 176.870 -0.018 0.000 1.086 171 L CA 1.195 56.006 54.840 -0.049 0.000 0.760 171 L CB -1.172 40.822 42.059 -0.108 0.000 0.910 171 L HN 0.694 nan 8.230 nan 0.000 0.437 172 G N 0.978 109.777 108.800 -0.003 0.000 2.295 172 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.287 172 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.287 172 G C 0.377 175.282 174.900 0.009 0.000 1.055 172 G CA 0.637 45.737 45.100 -0.001 0.000 0.922 172 G HN 0.639 nan 8.290 nan 0.000 0.503 173 D N -1.113 119.308 120.400 0.036 0.000 2.407 173 D HA 0.101 4.740 4.640 -0.001 0.000 0.208 173 D C 1.149 177.492 176.300 0.073 0.000 1.083 173 D CA -0.190 53.843 54.000 0.056 0.000 0.844 173 D CB 0.301 41.151 40.800 0.084 0.000 0.967 173 D HN 0.493 nan 8.370 nan 0.000 0.506 174 L N 0.869 122.134 121.223 0.070 0.000 2.379 174 L HA 0.305 4.645 4.340 -0.001 0.000 0.269 174 L C 0.554 177.437 176.870 0.022 0.000 1.084 174 L CA -0.719 54.160 54.840 0.063 0.000 0.802 174 L CB 1.350 43.458 42.059 0.080 0.000 1.175 174 L HN -0.168 nan 8.230 nan 0.000 0.448 175 Q N -0.002 119.815 119.800 0.029 0.000 2.385 175 Q HA 0.331 4.671 4.340 -0.001 0.000 0.262 175 Q C 0.925 176.938 176.000 0.021 0.000 1.050 175 Q CA -0.668 55.139 55.803 0.007 0.000 0.903 175 Q CB 0.792 29.543 28.738 0.021 0.000 1.325 175 Q HN 0.579 nan 8.270 nan 0.000 0.485 176 T N -0.260 114.302 114.554 0.014 0.000 2.721 176 T HA -0.060 4.290 4.350 -0.001 0.000 0.268 176 T C 0.648 175.434 174.700 0.143 0.000 1.038 176 T CA 1.184 63.322 62.100 0.064 0.000 1.145 176 T CB 0.051 68.968 68.868 0.083 0.000 0.858 176 T HN 0.269 nan 8.240 nan 0.000 0.459 177 V N 1.438 121.442 119.914 0.150 0.000 2.482 177 V HA 0.405 4.525 4.120 -0.001 0.000 0.295 177 V C -0.486 175.687 176.094 0.131 0.000 1.026 177 V CA -0.764 61.658 62.300 0.203 0.000 0.856 177 V CB 1.981 33.929 31.823 0.208 0.000 1.001 177 V HN 0.111 nan 8.190 nan 0.000 0.424 178 T N 4.166 118.800 114.554 0.134 0.000 2.841 178 T HA 0.509 4.858 4.350 -0.001 0.000 0.283 178 T C -0.541 174.207 174.700 0.079 0.000 1.000 178 T CA -0.569 61.582 62.100 0.086 0.000 0.977 178 T CB 1.381 70.293 68.868 0.074 0.000 0.979 178 T HN 0.629 nan 8.240 nan 0.000 0.446 179 N N 2.067 120.788 118.700 0.035 0.000 2.372 179 N HA 0.668 5.408 4.740 -0.001 0.000 0.285 179 N C -1.358 174.104 175.510 -0.080 0.000 1.008 179 N CA -0.501 52.555 53.050 0.010 0.000 0.880 179 N CB 1.287 39.787 38.487 0.021 0.000 1.239 179 N HN 0.405 nan 8.380 nan 0.000 0.484 180 L N 1.405 122.533 121.223 -0.159 0.000 2.386 180 L HA 0.523 4.862 4.340 -0.001 0.000 0.271 180 L C -0.239 176.340 176.870 -0.485 0.000 0.993 180 L CA -0.757 53.829 54.840 -0.424 0.000 0.819 180 L CB 2.139 43.808 42.059 -0.649 0.000 1.294 180 L HN 0.347 nan 8.230 nan 0.000 0.414 181 K N 3.184 123.279 120.400 -0.509 0.000 2.527 181 K HA 0.427 4.746 4.320 -0.001 0.000 0.240 181 K C -1.413 174.979 176.600 -0.346 0.000 0.989 181 K CA -0.515 55.585 56.287 -0.311 0.000 0.985 181 K CB 0.535 32.947 32.500 -0.147 0.000 1.221 181 K HN 0.301 nan 8.250 nan 0.000 0.458 182 F N 3.591 123.534 119.950 -0.011 0.000 2.423 182 F HA 0.261 4.787 4.527 -0.001 0.000 0.356 182 F C 1.433 177.230 175.800 -0.005 0.000 1.170 182 F CA 0.691 58.685 58.000 -0.011 0.000 1.163 182 F CB 0.563 39.550 39.000 -0.022 0.000 1.318 182 F HN 0.921 nan 8.300 nan 0.000 0.569 183 G N 3.331 112.201 108.800 0.117 0.000 2.565 183 G HA2 -0.448 3.511 3.960 -0.001 0.000 0.295 183 G HA3 -0.448 3.511 3.960 -0.001 0.000 0.295 183 G C 0.823 175.751 174.900 0.047 0.000 1.165 183 G CA 0.604 45.748 45.100 0.074 0.000 0.977 183 G HN 0.626 nan 8.290 nan 0.000 0.546 184 N N 0.188 118.918 118.700 0.051 0.000 2.235 184 N HA 0.353 5.093 4.740 -0.001 0.000 0.209 184 N C 0.646 176.186 175.510 0.050 0.000 1.122 184 N CA 0.493 53.562 53.050 0.033 0.000 0.845 184 N CB 0.022 38.523 38.487 0.023 0.000 1.004 184 N HN 0.529 nan 8.380 nan 0.000 0.499 185 M N 1.354 121.007 119.600 0.090 0.000 2.069 185 M HA 0.304 4.784 4.480 -0.001 0.000 0.349 185 M C -0.893 175.475 176.300 0.113 0.000 1.194 185 M CA -0.315 55.064 55.300 0.131 0.000 1.081 185 M CB 0.347 33.046 32.600 0.164 0.000 1.500 185 M HN -0.167 nan 8.290 nan 0.000 0.438 186 K N 3.666 124.111 120.400 0.073 0.000 2.276 186 K HA 0.577 4.897 4.320 -0.001 0.000 0.283 186 K C -1.212 175.429 176.600 0.068 0.000 1.044 186 K CA -0.433 55.877 56.287 0.038 0.000 0.944 186 K CB 1.016 33.526 32.500 0.017 0.000 1.012 186 K HN 0.527 nan 8.250 nan 0.000 0.472 187 V N 2.615 122.568 119.914 0.064 0.000 2.760 187 V HA 0.279 4.398 4.120 -0.001 0.000 0.309 187 V C -0.727 175.434 176.094 0.111 0.000 1.077 187 V CA -0.865 61.499 62.300 0.108 0.000 0.910 187 V CB 1.870 33.820 31.823 0.213 0.000 1.008 187 V HN 0.808 nan 8.190 nan 0.000 0.424 188 E N 2.521 122.827 120.200 0.177 0.000 2.234 188 E HA 0.654 5.004 4.350 -0.001 0.000 0.266 188 E C -0.762 175.992 176.600 0.257 0.000 0.877 188 E CA -0.494 56.039 56.400 0.222 0.000 0.758 188 E CB 2.121 32.005 29.700 0.308 0.000 1.170 188 E HN 0.827 nan 8.360 nan 0.000 0.415 189 T N 1.368 116.060 114.554 0.229 0.000 2.859 189 T HA 0.596 4.946 4.350 -0.001 0.000 0.281 189 T C -0.730 174.172 174.700 0.336 0.000 1.005 189 T CA -0.722 61.525 62.100 0.244 0.000 1.025 189 T CB 0.812 69.780 68.868 0.168 0.000 0.977 189 T HN 0.362 nan 8.240 nan 0.000 0.458 190 F N 3.562 123.612 119.950 0.167 0.000 2.562 190 F HA 0.514 5.040 4.527 -0.001 0.000 0.319 190 F C -1.732 174.148 175.800 0.134 0.000 1.154 190 F CA -1.998 56.090 58.000 0.145 0.000 0.931 190 F CB 1.587 40.683 39.000 0.160 0.000 1.198 190 F HN 0.785 nan 8.300 nan 0.000 0.444 191 Y N 9.771 129.698 120.300 -0.621 0.000 2.477 191 Y HA 0.437 4.986 4.550 -0.001 0.000 0.349 191 Y C -1.841 173.408 175.900 -1.085 0.000 0.977 191 Y CA -2.608 55.127 58.100 -0.609 0.000 1.214 191 Y CB 1.003 39.263 38.460 -0.334 0.000 1.124 191 Y HN 0.473 nan 8.280 nan 0.000 0.521 192 P HA 0.225 nan 4.420 nan 0.000 0.235 192 P C 0.285 177.082 177.300 -0.839 0.000 1.177 192 P CA 1.382 63.852 63.100 -1.050 0.000 0.785 192 P CB 0.777 32.205 31.700 -0.453 0.000 0.885 193 G N -0.186 107.793 108.800 -1.368 0.000 2.334 193 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.315 193 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.315 193 G C -1.551 172.951 174.900 -0.663 0.000 1.284 193 G CA -0.936 43.622 45.100 -0.902 0.000 0.985 193 G HN 0.031 nan 8.290 nan 0.000 0.504 194 K N 0.155 120.336 120.400 -0.366 0.000 2.218 194 K HA 0.592 4.911 4.320 -0.001 0.000 0.276 194 K C 0.801 177.225 176.600 -0.293 0.000 1.022 194 K CA 0.265 56.343 56.287 -0.348 0.000 0.946 194 K CB 1.573 33.720 32.500 -0.589 0.000 1.000 194 K HN 1.055 nan 8.250 nan 0.000 0.468 195 G N 0.369 108.931 108.800 -0.397 0.000 3.554 195 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.168 195 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.168 195 G C 0.616 174.846 174.900 -1.117 0.000 1.271 195 G CA -0.132 44.453 45.100 -0.859 0.000 1.339 195 G HN 0.704 nan 8.290 nan 0.000 0.731 196 H N 1.334 119.473 119.070 -1.552 0.000 2.390 196 H HA 0.086 4.641 4.556 -0.001 0.000 0.298 196 H C 1.293 176.336 175.328 -0.475 0.000 1.106 196 H CA 2.653 58.051 56.048 -1.082 0.000 1.297 196 H CB -0.100 29.238 29.762 -0.707 0.000 1.375 196 H HN 0.618 nan 8.280 nan 0.000 0.509 197 T N -3.438 110.825 114.554 -0.486 0.000 2.681 197 T HA 0.191 4.540 4.350 -0.001 0.000 0.296 197 T C 0.767 175.413 174.700 -0.091 0.000 1.157 197 T CA -0.315 61.619 62.100 -0.277 0.000 1.025 197 T CB 1.350 69.975 68.868 -0.405 0.000 1.441 197 T HN 0.414 nan 8.240 nan 0.000 0.504 198 E N 0.112 120.317 120.200 0.010 0.000 2.478 198 E HA 0.027 4.376 4.350 -0.001 0.000 0.194 198 E C 0.735 177.310 176.600 -0.041 0.000 1.045 198 E CA 0.726 57.026 56.400 -0.166 0.000 0.868 198 E CB -0.066 29.506 29.700 -0.213 0.000 0.885 198 E HN 0.715 nan 8.360 nan 0.000 0.505 199 D N 1.230 121.622 120.400 -0.013 0.000 2.454 199 D HA -0.110 4.529 4.640 -0.001 0.000 0.214 199 D C 0.019 176.388 176.300 0.115 0.000 1.088 199 D CA -0.348 53.672 54.000 0.034 0.000 0.855 199 D CB -0.810 39.970 40.800 -0.034 0.000 1.025 199 D HN 0.312 nan 8.370 nan 0.000 0.502 200 N N 1.837 120.529 118.700 -0.014 0.000 2.151 200 N HA -0.052 4.687 4.740 -0.001 0.000 0.265 200 N C 0.379 175.895 175.510 0.009 0.000 1.254 200 N CA 0.243 53.246 53.050 -0.079 0.000 0.823 200 N CB 0.321 38.634 38.487 -0.289 0.000 1.061 200 N HN 0.377 nan 8.380 nan 0.000 0.472 201 I N -2.160 118.433 120.570 0.038 0.000 2.934 201 I HA 0.659 4.828 4.170 -0.001 0.000 0.306 201 I C -0.294 175.862 176.117 0.065 0.000 1.110 201 I CA -1.453 59.882 61.300 0.057 0.000 1.019 201 I CB 1.941 40.010 38.000 0.115 0.000 1.227 201 I HN 0.421 nan 8.210 nan 0.000 0.434 202 V N 2.094 122.077 119.914 0.115 0.000 2.881 202 V HA 0.801 4.920 4.120 -0.001 0.000 0.316 202 V C -0.414 175.811 176.094 0.219 0.000 1.070 202 V CA -0.672 61.731 62.300 0.171 0.000 0.976 202 V CB 1.659 33.630 31.823 0.247 0.000 1.038 202 V HN 0.651 nan 8.190 nan 0.000 0.446 203 V N 2.661 122.688 119.914 0.188 0.000 2.680 203 V HA 0.556 4.676 4.120 -0.001 0.000 0.309 203 V C -0.904 175.319 176.094 0.214 0.000 1.052 203 V CA -0.375 62.035 62.300 0.184 0.000 0.908 203 V CB 1.899 33.786 31.823 0.106 0.000 1.001 203 V HN 1.069 nan 8.190 nan 0.000 0.431 204 W N 6.134 127.410 121.300 -0.039 0.000 2.900 204 W HA 0.689 5.348 4.660 -0.001 0.000 0.336 204 W C -2.093 174.379 176.519 -0.078 0.000 1.064 204 W CA -0.625 56.616 57.345 -0.174 0.000 1.237 204 W CB 1.698 30.888 29.460 -0.450 0.000 1.391 204 W HN 0.468 nan 8.180 nan 0.000 0.468 210 Q N -0.283 119.397 119.800 -0.200 0.000 2.378 210 Q HA 0.083 4.423 4.340 -0.001 0.000 0.205 210 Q C 0.020 175.699 176.000 -0.535 0.000 0.954 210 Q CA 0.961 56.557 55.803 -0.345 0.000 0.901 210 Q CB -0.019 28.458 28.738 -0.435 0.000 0.981 210 Q HN 0.480 nan 8.270 nan 0.000 0.483 216 I N 1.689 121.761 120.570 -0.830 0.000 2.359 216 I HA 0.387 4.557 4.170 -0.001 0.000 0.294 216 I C -0.721 175.170 176.117 -0.376 0.000 0.987 216 I CA -0.755 60.290 61.300 -0.425 0.000 1.225 216 I CB 1.534 39.349 38.000 -0.309 0.000 1.366 216 I HN 0.002 nan 8.210 nan 0.000 0.466 217 L N 7.939 129.148 121.223 -0.024 0.000 2.333 217 L HA 0.510 4.850 4.340 -0.001 0.000 0.280 217 L C -0.869 176.048 176.870 0.077 0.000 1.004 217 L CA -0.401 54.540 54.840 0.167 0.000 0.820 217 L CB 1.785 44.038 42.059 0.322 0.000 1.247 217 L HN 0.281 nan 8.230 nan 0.000 0.416 218 V N 6.132 126.090 119.914 0.073 0.000 2.288 218 V HA 0.339 4.458 4.120 -0.001 0.000 0.266 218 V C 1.247 177.381 176.094 0.067 0.000 1.048 218 V CA 0.253 62.575 62.300 0.036 0.000 0.842 218 V CB 0.530 32.361 31.823 0.012 0.000 1.064 218 V HN 0.988 nan 8.190 nan 0.000 0.472 219 G N 3.106 111.943 108.800 0.061 0.000 2.511 219 G HA2 0.365 4.325 3.960 -0.001 0.000 0.217 219 G HA3 0.365 4.325 3.960 -0.001 0.000 0.217 219 G C 0.897 175.810 174.900 0.022 0.000 1.133 219 G CA 0.637 45.779 45.100 0.071 0.000 0.792 219 G HN 1.276 nan 8.290 nan 0.000 0.539 223 V N 2.695 122.713 119.914 0.173 0.000 2.435 223 V HA 0.545 4.665 4.120 -0.001 0.000 0.290 223 V C -0.150 175.997 176.094 0.087 0.000 1.030 223 V CA -0.746 61.634 62.300 0.134 0.000 0.881 223 V CB 1.532 33.414 31.823 0.098 0.000 0.983 223 V HN 0.004 nan 8.190 nan 0.000 0.445 224 K N 2.351 122.797 120.400 0.077 0.000 2.098 224 K HA 0.511 4.830 4.320 -0.001 0.000 0.258 224 K C 0.278 176.956 176.600 0.130 0.000 0.973 224 K CA -0.297 56.040 56.287 0.083 0.000 0.898 224 K CB 1.889 34.407 32.500 0.030 0.000 1.057 224 K HN 0.830 nan 8.250 nan 0.000 0.447 225 S N -0.253 115.527 115.700 0.132 0.000 2.585 225 S HA -0.007 4.463 4.470 -0.001 0.000 0.273 225 S C 1.423 176.105 174.600 0.136 0.000 1.339 225 S CA -0.153 58.117 58.200 0.116 0.000 1.028 225 S CB 1.043 64.301 63.200 0.096 0.000 0.906 225 S HN 0.607 nan 8.310 nan 0.000 0.528 226 T N 1.853 116.426 114.554 0.032 0.000 2.714 226 T HA -0.172 4.177 4.350 -0.001 0.000 0.268 226 T C 1.653 176.231 174.700 -0.203 0.000 1.036 226 T CA 2.287 64.303 62.100 -0.140 0.000 1.148 226 T CB -0.771 68.029 68.868 -0.113 0.000 0.856 226 T HN 0.681 nan 8.240 nan 0.000 0.462 227 S N 0.296 115.976 115.700 -0.034 0.000 2.524 227 S HA 0.526 4.996 4.470 -0.001 0.000 0.216 227 S C 0.836 175.493 174.600 0.094 0.000 0.987 227 S CA 0.157 58.359 58.200 0.003 0.000 0.909 227 S CB 0.038 63.245 63.200 0.011 0.000 0.781 227 S HN 0.729 nan 8.310 nan 0.000 0.521 228 A N 1.831 124.741 122.820 0.150 0.000 2.567 228 A HA 0.122 4.441 4.320 -0.001 0.000 0.240 228 A C 0.953 178.645 177.584 0.179 0.000 1.053 228 A CA 0.444 52.574 52.037 0.154 0.000 0.755 228 A CB 0.157 19.247 19.000 0.150 0.000 0.978 228 A HN 0.382 nan 8.150 nan 0.000 0.507 229 K N 0.348 120.807 120.400 0.099 0.000 2.360 229 K HA 0.068 4.388 4.320 -0.001 0.000 0.196 229 K C -0.345 176.265 176.600 0.017 0.000 1.049 229 K CA 0.488 56.814 56.287 0.066 0.000 1.049 229 K CB 0.377 32.909 32.500 0.054 0.000 0.881 229 K HN 0.954 nan 8.250 nan 0.000 0.542 230 D N -0.945 119.471 120.400 0.026 0.000 2.467 230 D HA 0.133 4.772 4.640 -0.001 0.000 0.245 230 D C 0.639 176.947 176.300 0.014 0.000 1.038 230 D CA -0.689 53.322 54.000 0.018 0.000 1.038 230 D CB 0.847 41.676 40.800 0.048 0.000 1.278 230 D HN -0.182 nan 8.370 nan 0.000 0.564 231 L N -0.738 120.503 121.223 0.030 0.000 2.590 231 L HA 0.383 4.723 4.340 -0.001 0.000 0.227 231 L C 1.349 178.369 176.870 0.249 0.000 1.099 231 L CA 0.486 55.362 54.840 0.060 0.000 0.872 231 L CB -0.352 41.699 42.059 -0.012 0.000 1.088 231 L HN 0.851 nan 8.230 nan 0.000 0.479 232 G N 0.839 109.767 108.800 0.214 0.000 2.632 232 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.224 232 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.224 232 G C -0.205 174.869 174.900 0.290 0.000 1.341 232 G CA -0.361 44.901 45.100 0.269 0.000 0.880 232 G HN 0.272 nan 8.290 nan 0.000 0.566 233 N N 0.378 119.274 118.700 0.326 0.000 2.417 233 N HA 0.161 4.901 4.740 -0.001 0.000 0.272 233 N C 1.540 177.196 175.510 0.243 0.000 1.304 233 N CA 0.756 53.956 53.050 0.250 0.000 0.906 233 N CB 0.638 39.256 38.487 0.219 0.000 1.135 233 N HN 1.333 nan 8.380 nan 0.000 0.483 234 V N 1.683 121.701 119.914 0.173 0.000 3.483 234 V HA 0.283 4.402 4.120 -0.001 0.000 0.301 234 V C 1.832 177.952 176.094 0.044 0.000 1.389 234 V CA 0.428 62.816 62.300 0.148 0.000 1.101 234 V CB -0.211 31.714 31.823 0.170 0.000 0.971 234 V HN 0.578 nan 8.190 nan 0.000 0.434 235 A N 1.019 123.860 122.820 0.035 0.000 1.902 235 A HA -0.133 4.187 4.320 -0.001 0.000 0.217 235 A C 1.696 179.250 177.584 -0.050 0.000 1.181 235 A CA 2.064 54.100 52.037 -0.003 0.000 0.623 235 A CB -0.433 18.578 19.000 0.019 0.000 0.818 235 A HN 0.562 nan 8.150 nan 0.000 0.443 236 D N -0.415 119.967 120.400 -0.029 0.000 2.388 236 D HA 0.429 5.068 4.640 -0.001 0.000 0.221 236 D C 0.438 176.647 176.300 -0.152 0.000 1.133 236 D CA 0.619 54.586 54.000 -0.056 0.000 0.831 236 D CB 0.224 41.073 40.800 0.082 0.000 0.962 236 D HN 0.424 nan 8.370 nan 0.000 0.502 237 A N 0.128 122.839 122.820 -0.183 0.000 2.256 237 A HA 0.552 4.871 4.320 -0.001 0.000 0.318 237 A C -1.044 176.375 177.584 -0.275 0.000 1.103 237 A CA -0.470 51.474 52.037 -0.154 0.000 0.860 237 A CB 0.716 19.706 19.000 -0.018 0.000 1.182 237 A HN 0.062 nan 8.150 nan 0.000 0.501 238 Y N 1.232 121.501 120.300 -0.050 0.000 2.837 238 Y HA 0.297 4.846 4.550 -0.001 0.000 0.356 238 Y C 1.160 177.138 175.900 0.130 0.000 1.035 238 Y CA -0.612 57.499 58.100 0.017 0.000 1.165 238 Y CB 0.731 39.174 38.460 -0.029 0.000 1.147 238 Y HN 0.305 nan 8.280 nan 0.000 0.628 239 V N 0.701 120.763 119.914 0.247 0.000 2.317 239 V HA -0.384 3.735 4.120 -0.001 0.000 0.251 239 V C 2.126 178.366 176.094 0.245 0.000 1.065 239 V CA 2.556 65.043 62.300 0.311 0.000 1.049 239 V CB -0.299 31.636 31.823 0.187 0.000 0.651 239 V HN 0.692 nan 8.190 nan 0.000 0.450 240 N N -0.036 118.769 118.700 0.176 0.000 2.331 240 N HA -0.141 4.599 4.740 -0.001 0.000 0.180 240 N C 1.758 177.357 175.510 0.149 0.000 1.019 240 N CA 1.278 54.409 53.050 0.134 0.000 0.881 240 N CB -0.048 38.498 38.487 0.099 0.000 0.972 240 N HN 0.594 nan 8.380 nan 0.000 0.435 241 E N -1.435 118.877 120.200 0.187 0.000 2.385 241 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 241 E C 0.960 177.667 176.600 0.178 0.000 1.013 241 E CA -0.190 56.291 56.400 0.136 0.000 0.866 241 E CB -0.126 29.624 29.700 0.083 0.000 0.832 241 E HN 0.446 nan 8.360 nan 0.000 0.500 242 W N 2.167 123.488 121.300 0.035 0.000 2.304 242 W HA -0.226 4.433 4.660 -0.001 0.000 0.315 242 W C 2.058 178.572 176.519 -0.008 0.000 1.233 242 W CA 1.677 59.031 57.345 0.015 0.000 1.261 242 W CB -0.562 28.918 29.460 0.035 0.000 1.150 242 W HN -0.020 nan 8.180 nan 0.000 0.494 243 S N -0.244 115.612 115.700 0.260 0.000 2.356 243 S HA -0.196 4.273 4.470 -0.001 0.000 0.223 243 S C 1.760 176.420 174.600 0.100 0.000 1.032 243 S CA 2.321 60.589 58.200 0.113 0.000 1.005 243 S CB -0.873 62.351 63.200 0.040 0.000 0.867 243 S HN 0.255 nan 8.310 nan 0.000 0.449 244 T N 2.256 116.858 114.554 0.081 0.000 2.699 244 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 244 T C 2.144 176.861 174.700 0.029 0.000 1.036 244 T CA 1.623 63.747 62.100 0.040 0.000 1.147 244 T CB -0.489 68.392 68.868 0.022 0.000 0.862 244 T HN 0.344 nan 8.240 nan 0.000 0.446 245 S N 1.080 116.798 115.700 0.030 0.000 2.359 245 S HA -0.011 4.458 4.470 -0.001 0.000 0.224 245 S C 2.051 176.676 174.600 0.041 0.000 1.035 245 S CA 0.976 59.157 58.200 -0.031 0.000 1.018 245 S CB -0.442 62.695 63.200 -0.106 0.000 0.876 245 S HN 0.427 nan 8.310 nan 0.000 0.448 246 I N 1.618 122.262 120.570 0.124 0.000 2.286 246 I HA -0.154 4.016 4.170 -0.001 0.000 0.248 246 I C 2.470 178.632 176.117 0.075 0.000 1.115 246 I CA 1.004 62.381 61.300 0.128 0.000 1.392 246 I CB -0.320 37.768 38.000 0.147 0.000 1.065 246 I HN 0.222 nan 8.210 nan 0.000 0.418 247 E N 0.844 121.075 120.200 0.051 0.000 2.110 247 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 247 E C 1.814 178.416 176.600 0.003 0.000 0.988 247 E CA 0.987 57.399 56.400 0.019 0.000 0.804 247 E CB -0.473 29.234 29.700 0.011 0.000 0.745 247 E HN 0.536 nan 8.360 nan 0.000 0.458 248 N N 0.628 119.343 118.700 0.026 0.000 2.166 248 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 248 N C 2.059 177.574 175.510 0.008 0.000 1.019 248 N CA 0.884 53.962 53.050 0.046 0.000 0.856 248 N CB -0.323 38.239 38.487 0.126 0.000 0.993 248 N HN 0.034 nan 8.380 nan 0.000 0.426 249 V N 1.715 121.679 119.914 0.082 0.000 2.358 249 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 249 V C 2.448 178.471 176.094 -0.118 0.000 1.047 249 V CA 1.111 63.425 62.300 0.024 0.000 1.035 249 V CB -0.565 31.373 31.823 0.192 0.000 0.658 249 V HN 0.201 nan 8.190 nan 0.000 0.452 250 L N -0.511 120.688 121.223 -0.040 0.000 2.083 250 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 250 L C 2.604 179.400 176.870 -0.123 0.000 1.083 250 L CA 1.687 56.499 54.840 -0.046 0.000 0.752 250 L CB -0.537 41.517 42.059 -0.008 0.000 0.899 250 L HN 0.286 nan 8.230 nan 0.000 0.433 251 K N -0.490 119.817 120.400 -0.155 0.000 2.097 251 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 251 K C 2.257 178.670 176.600 -0.312 0.000 1.050 251 K CA 0.922 57.100 56.287 -0.181 0.000 0.938 251 K CB -0.056 32.358 32.500 -0.143 0.000 0.718 251 K HN 0.165 nan 8.250 nan 0.000 0.442 252 R N 0.061 120.235 120.500 -0.542 0.000 2.153 252 R HA -0.043 4.297 4.340 -0.001 0.000 0.218 252 R C -0.212 175.493 176.300 -0.991 0.000 1.072 252 R CA 0.867 56.425 56.100 -0.904 0.000 0.990 252 R CB 0.371 29.761 30.300 -1.516 0.000 0.889 252 R HN 0.058 nan 8.270 nan 0.000 0.452 253 Y N -0.102 119.919 120.300 -0.465 0.000 2.646 253 Y HA 0.370 4.920 4.550 -0.001 0.000 0.334 253 Y C 0.526 176.264 175.900 -0.271 0.000 1.004 253 Y CA -1.022 56.744 58.100 -0.557 0.000 1.301 253 Y CB 1.131 38.994 38.460 -0.995 0.000 1.093 253 Y HN -0.168 nan 8.280 nan 0.000 0.530 254 R N 0.789 121.255 120.500 -0.057 0.000 2.092 254 R HA -0.018 4.322 4.340 -0.001 0.000 0.231 254 R C -0.061 176.272 176.300 0.054 0.000 1.119 254 R CA 0.957 57.051 56.100 -0.009 0.000 0.970 254 R CB 0.126 30.416 30.300 -0.018 0.000 0.864 254 R HN 0.439 nan 8.270 nan 0.000 0.440 255 N N 1.048 119.814 118.700 0.109 0.000 2.546 255 N HA 0.213 4.952 4.740 -0.001 0.000 0.238 255 N C -1.028 174.656 175.510 0.290 0.000 0.984 255 N CA -0.021 53.125 53.050 0.161 0.000 0.935 255 N CB 1.432 40.007 38.487 0.147 0.000 1.122 255 N HN 0.054 nan 8.380 nan 0.000 0.510 256 I N 2.076 122.790 120.570 0.240 0.000 2.362 256 I HA 0.181 4.351 4.170 -0.001 0.000 0.289 256 I C 0.851 177.070 176.117 0.169 0.000 0.994 256 I CA -0.521 60.963 61.300 0.307 0.000 1.158 256 I CB 1.498 39.656 38.000 0.262 0.000 1.315 256 I HN 0.252 nan 8.210 nan 0.000 0.451 257 N N 3.838 122.609 118.700 0.119 0.000 2.182 257 N HA 0.156 4.895 4.740 -0.001 0.000 0.186 257 N C 0.234 175.763 175.510 0.031 0.000 1.036 257 N CA 0.756 53.835 53.050 0.048 0.000 0.850 257 N CB 0.212 38.702 38.487 0.006 0.000 1.010 257 N HN 0.711 nan 8.380 nan 0.000 0.432 258 A N -0.520 122.307 122.820 0.011 0.000 2.423 258 A HA 0.755 5.075 4.320 -0.001 0.000 0.304 258 A C -1.387 176.213 177.584 0.028 0.000 1.104 258 A CA -0.488 51.550 52.037 0.002 0.000 0.757 258 A CB 1.621 20.597 19.000 -0.041 0.000 1.313 258 A HN -0.085 nan 8.150 nan 0.000 0.423 259 V N 1.179 121.111 119.914 0.030 0.000 2.612 259 V HA 0.370 4.489 4.120 -0.001 0.000 0.301 259 V C -0.756 175.351 176.094 0.021 0.000 1.059 259 V CA -0.527 61.803 62.300 0.050 0.000 0.886 259 V CB 1.659 33.529 31.823 0.079 0.000 1.007 259 V HN 0.688 nan 8.190 nan 0.000 0.426 260 V N 8.032 127.950 119.914 0.007 0.000 2.364 260 V HA 0.385 4.505 4.120 -0.001 0.000 0.272 260 V C -1.784 174.306 176.094 -0.006 0.000 1.036 260 V CA -1.409 60.883 62.300 -0.013 0.000 0.880 260 V CB 1.615 33.413 31.823 -0.042 0.000 0.991 260 V HN 0.702 nan 8.190 nan 0.000 0.460 261 P HA 0.196 nan 4.420 nan 0.000 0.277 261 P C 0.929 178.184 177.300 -0.074 0.000 1.271 261 P CA -0.177 62.917 63.100 -0.009 0.000 0.795 261 P CB 1.311 33.026 31.700 0.026 0.000 1.101 262 G N -0.429 108.273 108.800 -0.163 0.000 2.422 262 G HA2 -0.079 3.881 3.960 -0.001 0.000 0.218 262 G HA3 -0.079 3.881 3.960 -0.001 0.000 0.218 262 G C 0.333 174.961 174.900 -0.453 0.000 1.140 262 G CA 0.750 45.624 45.100 -0.376 0.000 0.775 262 G HN 0.613 nan 8.290 nan 0.000 0.545 263 H N -0.920 118.179 119.070 0.048 0.000 2.877 263 H HA 0.543 5.098 4.556 -0.001 0.000 0.347 263 H C 0.457 175.826 175.328 0.067 0.000 1.042 263 H CA -0.289 55.806 56.048 0.078 0.000 1.276 263 H CB 1.321 31.151 29.762 0.114 0.000 1.681 263 H HN 0.547 nan 8.280 nan 0.000 0.521 264 G N 2.167 111.069 108.800 0.171 0.000 2.371 264 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.663 264 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.663 264 G C -0.679 174.261 174.900 0.067 0.000 1.311 264 G CA -0.974 44.192 45.100 0.110 0.000 0.985 264 G HN 0.398 nan 8.290 nan 0.000 0.566 278 G N 2.607 111.412 108.800 0.008 0.000 3.247 278 G HA2 0.858 4.817 3.960 -0.001 0.000 0.199 278 G HA3 0.858 4.817 3.960 -0.001 0.000 0.199 278 G C -1.164 173.747 174.900 0.019 0.000 1.172 278 G CA 0.449 45.556 45.100 0.011 0.000 0.844 278 G HN 0.848 nan 8.290 nan 0.000 0.619 279 D N -1.842 118.575 120.400 0.029 0.000 2.846 279 D HA 0.281 4.921 4.640 -0.001 0.000 0.273 279 D C 1.199 177.536 176.300 0.062 0.000 1.145 279 D CA -0.682 53.344 54.000 0.044 0.000 1.091 279 D CB 0.925 41.747 40.800 0.035 0.000 1.364 279 D HN 0.407 nan 8.370 nan 0.000 0.613 280 K N -0.484 119.959 120.400 0.072 0.000 2.228 280 K HA -0.155 4.164 4.320 -0.001 0.000 0.205 280 K C 1.846 178.486 176.600 0.067 0.000 1.045 280 K CA 1.788 58.123 56.287 0.079 0.000 0.931 280 K CB -0.879 31.666 32.500 0.073 0.000 0.727 280 K HN 0.521 nan 8.250 nan 0.000 0.458 281 G N 1.124 109.956 108.800 0.054 0.000 2.479 281 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 281 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 281 G C 1.387 176.336 174.900 0.082 0.000 1.115 281 G CA 0.545 45.676 45.100 0.052 0.000 0.757 281 G HN 0.233 nan 8.290 nan 0.000 0.560 282 L N -0.305 120.968 121.223 0.083 0.000 2.141 282 L HA 0.028 4.368 4.340 -0.001 0.000 0.209 282 L C 2.824 179.760 176.870 0.111 0.000 1.094 282 L CA 0.472 55.381 54.840 0.115 0.000 0.763 282 L CB -0.392 41.721 42.059 0.091 0.000 0.908 282 L HN 0.228 nan 8.230 nan 0.000 0.437 283 L N -0.442 120.835 121.223 0.090 0.000 2.044 283 L HA -0.191 4.149 4.340 -0.001 0.000 0.205 283 L C 2.506 179.404 176.870 0.048 0.000 1.075 283 L CA 1.060 55.945 54.840 0.075 0.000 0.747 283 L CB -0.422 41.687 42.059 0.084 0.000 0.903 283 L HN 0.244 nan 8.230 nan 0.000 0.435 284 L N -0.985 120.273 121.223 0.059 0.000 2.141 284 L HA -0.228 4.111 4.340 -0.001 0.000 0.209 284 L C 2.661 179.565 176.870 0.056 0.000 1.094 284 L CA 1.025 55.892 54.840 0.045 0.000 0.763 284 L CB -0.775 41.314 42.059 0.049 0.000 0.908 284 L HN 0.320 nan 8.230 nan 0.000 0.437 285 H N 0.130 119.188 119.070 -0.020 0.000 2.395 285 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 285 H C 2.126 177.414 175.328 -0.065 0.000 1.070 285 H CA 1.862 57.890 56.048 -0.033 0.000 1.356 285 H CB -0.058 29.692 29.762 -0.019 0.000 1.401 285 H HN 0.082 nan 8.280 nan 0.000 0.524 286 T N 0.813 115.259 114.554 -0.180 0.000 2.867 286 T HA -0.050 4.300 4.350 -0.001 0.000 0.268 286 T C 2.225 176.728 174.700 -0.329 0.000 1.057 286 T CA 1.092 63.002 62.100 -0.316 0.000 1.136 286 T CB -0.183 68.565 68.868 -0.199 0.000 0.874 286 T HN 0.243 nan 8.240 nan 0.000 0.466 287 L N 0.906 122.014 121.223 -0.191 0.000 2.131 287 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 287 L C 2.407 179.183 176.870 -0.157 0.000 1.092 287 L CA 1.047 55.794 54.840 -0.155 0.000 0.759 287 L CB -0.492 41.526 42.059 -0.068 0.000 0.903 287 L HN 0.185 nan 8.230 nan 0.000 0.435 288 D N 0.148 120.457 120.400 -0.152 0.000 2.097 288 D HA -0.134 4.505 4.640 -0.001 0.000 0.197 288 D C 2.401 178.597 176.300 -0.174 0.000 0.984 288 D CA 1.063 54.990 54.000 -0.122 0.000 0.826 288 D CB -0.161 40.602 40.800 -0.062 0.000 0.973 288 D HN 0.268 nan 8.370 nan 0.000 0.460 289 L N 0.462 121.513 121.223 -0.286 0.000 2.129 289 L HA -0.164 4.175 4.340 -0.001 0.000 0.212 289 L C 2.421 179.143 176.870 -0.247 0.000 1.087 289 L CA 0.683 55.352 54.840 -0.285 0.000 0.757 289 L CB -0.273 41.549 42.059 -0.395 0.000 0.896 289 L HN 0.029 nan 8.230 nan 0.000 0.434 290 L N -1.027 120.028 121.223 -0.280 0.000 2.313 290 L HA -0.049 4.290 4.340 -0.001 0.000 0.214 290 L C 1.412 178.208 176.870 -0.124 0.000 1.119 290 L CA 0.308 55.005 54.840 -0.238 0.000 0.809 290 L CB -0.243 41.635 42.059 -0.302 0.000 0.933 290 L HN 0.149 nan 8.230 nan 0.000 0.449 291 K N 0.000 120.338 120.400 -0.104 0.000 2.780 291 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 291 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 291 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543