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 3hxp_1_A DATA FIRST_RESID 45 DATA SEQUENCE YKAENGNVKI PKHPKRVVVX ADGYYGYFKT LGINVVGAPE NVFKNPYYKG DATA SEQUENCE KTNGVENIGD GTSVEKVIDL NPDLIIVWTT QGADIKKLEK IAPTVAVKYD DATA SEQUENCE KLDNIEQLKE FAKXTGTEDK AEKWLAKWDK KVAAAKTKIK KAVGDKTISI DATA SEQUENCE XQTNGKDIYV FGKDFGRGGS IIYKDLGLQA TKLTKEKAID QGPGYTSISL DATA SEQUENCE EKLPDFAGDY IFAGPWQSGG DDGGVFESSI WKNLNAVKNG HVYKXDPIGF DATA SEQUENCE YFTDPISLEG QLEFITESLT KL 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 45 Y HA 0.000 nan 4.550 nan 0.000 0.201 45 Y C 0.000 175.906 175.900 0.010 0.000 1.272 45 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 45 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 46 K N 2.430 122.589 120.400 -0.403 0.000 2.276 46 K HA 0.780 5.100 4.320 0.000 0.000 0.259 46 K C -0.622 175.520 176.600 -0.764 0.000 1.001 46 K CA 0.122 56.132 56.287 -0.462 0.000 0.927 46 K CB 1.387 33.716 32.500 -0.285 0.000 0.969 46 K HN 1.137 nan 8.250 nan 0.000 0.490 47 A N 0.938 123.530 122.820 -0.379 0.000 2.567 47 A HA 0.176 4.496 4.320 0.000 0.000 0.291 47 A C -0.180 177.330 177.584 -0.122 0.000 1.048 47 A CA -0.849 51.023 52.037 -0.276 0.000 0.661 47 A CB 1.047 19.923 19.000 -0.208 0.000 1.288 47 A HN 0.721 nan 8.150 nan 0.000 0.424 48 E N 1.116 121.279 120.200 -0.061 0.000 2.409 48 E HA -0.102 4.248 4.350 0.000 0.000 0.198 48 E C 0.194 176.792 176.600 -0.003 0.000 1.024 48 E CA 1.104 57.495 56.400 -0.016 0.000 0.861 48 E CB -0.095 29.619 29.700 0.024 0.000 0.788 48 E HN 0.614 nan 8.360 nan 0.000 0.521 49 N N 0.159 118.856 118.700 -0.006 0.000 2.699 49 N HA 0.202 4.942 4.740 0.000 0.000 0.317 49 N C 0.209 175.714 175.510 -0.007 0.000 1.661 49 N CA 0.213 53.267 53.050 0.007 0.000 0.979 49 N CB 0.477 38.981 38.487 0.029 0.000 1.329 49 N HN -0.025 nan 8.380 nan 0.000 0.497 50 G N 1.692 110.479 108.800 -0.021 0.000 2.825 50 G HA2 -0.267 3.694 3.960 0.000 0.000 0.686 50 G HA3 -0.267 3.694 3.960 0.000 0.000 0.686 50 G C -0.700 174.177 174.900 -0.039 0.000 1.362 50 G CA -0.862 44.224 45.100 -0.024 0.000 0.975 50 G HN 0.559 nan 8.290 nan 0.000 0.594 51 N N -0.005 118.670 118.700 -0.042 0.000 2.410 51 N HA 0.178 4.918 4.740 0.000 0.000 0.281 51 N C 0.230 175.737 175.510 -0.005 0.000 1.241 51 N CA 0.360 53.383 53.050 -0.045 0.000 0.998 51 N CB 1.613 40.080 38.487 -0.032 0.000 1.376 51 N HN 0.791 nan 8.380 nan 0.000 0.490 52 V N 3.094 123.014 119.914 0.011 0.000 2.217 52 V HA 0.097 4.217 4.120 0.000 0.000 0.264 52 V C 0.173 176.310 176.094 0.073 0.000 1.107 52 V CA -0.961 61.361 62.300 0.036 0.000 0.913 52 V CB -0.205 31.638 31.823 0.033 0.000 1.153 52 V HN 0.384 nan 8.190 nan 0.000 0.469 53 K N 4.231 124.673 120.400 0.069 0.000 2.464 53 K HA -0.074 4.246 4.320 0.000 0.000 0.265 53 K C -0.485 176.160 176.600 0.075 0.000 1.055 53 K CA 0.844 57.181 56.287 0.083 0.000 1.161 53 K CB -0.199 32.332 32.500 0.053 0.000 0.804 53 K HN 0.629 nan 8.250 nan 0.000 0.486 54 I N 7.274 127.898 120.570 0.089 0.000 2.498 54 I HA 0.286 4.456 4.170 0.000 0.000 0.301 54 I C -1.983 174.134 176.117 0.000 0.000 0.984 54 I CA -2.497 58.826 61.300 0.038 0.000 1.204 54 I CB 1.553 39.569 38.000 0.027 0.000 1.362 54 I HN 0.596 nan 8.210 nan 0.000 0.471 55 P HA 0.130 nan 4.420 nan 0.000 0.273 55 P C -0.932 176.354 177.300 -0.023 0.000 1.319 55 P CA -0.608 62.486 63.100 -0.009 0.000 0.885 55 P CB 0.183 31.878 31.700 -0.008 0.000 1.015 56 K N 2.928 123.318 120.400 -0.017 0.000 2.511 56 K HA -0.043 4.277 4.320 0.000 0.000 0.280 56 K C 0.816 177.439 176.600 0.038 0.000 1.008 56 K CA 0.607 56.858 56.287 -0.060 0.000 1.050 56 K CB -0.671 31.823 32.500 -0.010 0.000 0.889 56 K HN 0.496 nan 8.250 nan 0.000 0.484 57 H N -0.395 118.649 119.070 -0.044 0.000 2.982 57 H HA -0.117 4.440 4.556 0.000 0.000 0.336 57 H C -1.972 173.331 175.328 -0.042 0.000 1.302 57 H CA 0.029 56.054 56.048 -0.038 0.000 1.204 57 H CB -1.569 28.175 29.762 -0.029 0.000 1.502 57 H HN 0.602 nan 8.280 nan 0.000 0.446 58 P HA 0.122 nan 4.420 nan 0.000 0.280 58 P C 0.579 177.869 177.300 -0.017 0.000 1.278 58 P CA 0.005 63.090 63.100 -0.026 0.000 0.787 58 P CB 1.153 32.806 31.700 -0.079 0.000 1.163 59 K N -1.852 118.526 120.400 -0.036 0.000 2.608 59 K HA 0.214 4.534 4.320 0.000 0.000 0.209 59 K C 0.173 176.743 176.600 -0.050 0.000 1.369 59 K CA -0.037 56.231 56.287 -0.033 0.000 1.029 59 K CB 1.021 33.510 32.500 -0.018 0.000 1.139 59 K HN 0.289 nan 8.250 nan 0.000 0.623 60 R N 1.558 122.015 120.500 -0.071 0.000 3.107 60 R HA 0.241 4.581 4.340 0.000 0.000 0.251 60 R C -1.274 174.955 176.300 -0.120 0.000 1.818 60 R CA -0.281 55.770 56.100 -0.082 0.000 1.228 60 R CB 1.695 31.959 30.300 -0.059 0.000 1.459 60 R HN -0.168 nan 8.270 nan 0.000 0.520 61 V N 2.113 121.923 119.914 -0.174 0.000 2.532 61 V HA 0.424 4.545 4.120 0.000 0.000 0.295 61 V C 0.256 176.206 176.094 -0.240 0.000 1.041 61 V CA -0.839 61.304 62.300 -0.260 0.000 0.926 61 V CB 2.294 33.836 31.823 -0.468 0.000 0.992 61 V HN 0.255 nan 8.190 nan 0.000 0.457 62 V N 5.257 125.036 119.914 -0.224 0.000 2.275 62 V HA 0.308 4.428 4.120 0.000 0.000 0.272 62 V C 0.217 176.191 176.094 -0.200 0.000 1.028 62 V CA -0.327 61.872 62.300 -0.168 0.000 0.810 62 V CB 1.168 32.928 31.823 -0.104 0.000 1.043 62 V HN 0.666 nan 8.190 nan 0.000 0.453 66 D N 2.514 122.859 120.400 -0.091 0.000 2.137 66 D HA -0.254 4.386 4.640 0.000 0.000 0.189 66 D C 1.901 178.377 176.300 0.294 0.000 0.998 66 D CA 1.835 55.955 54.000 0.201 0.000 0.839 66 D CB -0.704 40.369 40.800 0.456 0.000 0.962 66 D HN 0.911 nan 8.370 nan 0.000 0.446 67 G N 0.558 109.542 108.800 0.306 0.000 2.597 67 G HA2 -0.321 3.639 3.960 0.000 0.000 0.222 67 G HA3 -0.321 3.639 3.960 0.000 0.000 0.222 67 G C 1.143 176.217 174.900 0.290 0.000 1.135 67 G CA 1.326 46.660 45.100 0.389 0.000 0.759 67 G HN 0.342 nan 8.290 nan 0.000 0.595 68 Y N -0.935 119.417 120.300 0.086 0.000 2.529 68 Y HA 0.203 4.753 4.550 0.000 0.000 0.290 68 Y C 1.977 178.022 175.900 0.242 0.000 1.177 68 Y CA -1.025 57.173 58.100 0.164 0.000 1.305 68 Y CB -0.872 37.586 38.460 -0.004 0.000 1.047 68 Y HN 0.377 nan 8.280 nan 0.000 0.522 69 Y N 0.629 121.042 120.300 0.189 0.000 2.145 69 Y HA -0.091 4.459 4.550 0.000 0.000 0.286 69 Y C 2.415 178.242 175.900 -0.121 0.000 1.145 69 Y CA 1.556 59.652 58.100 -0.006 0.000 1.148 69 Y CB -0.714 37.564 38.460 -0.302 0.000 0.981 69 Y HN 0.092 nan 8.280 nan 0.000 0.507 70 G N -1.203 107.307 108.800 -0.483 0.000 2.479 70 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 70 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 70 G C 1.275 175.861 174.900 -0.524 0.000 1.115 70 G CA 1.056 45.800 45.100 -0.592 0.000 0.757 70 G HN 0.544 nan 8.290 nan 0.000 0.560 71 Y N -0.570 119.480 120.300 -0.417 0.000 2.242 71 Y HA 0.090 4.640 4.550 0.000 0.000 0.291 71 Y C 2.335 177.845 175.900 -0.651 0.000 1.137 71 Y CA 0.836 58.628 58.100 -0.513 0.000 1.181 71 Y CB -0.234 37.982 38.460 -0.406 0.000 0.989 71 Y HN 0.192 nan 8.280 nan 0.000 0.527 72 F N -0.202 119.603 119.950 -0.243 0.000 2.234 72 F HA -0.027 4.500 4.527 0.000 0.000 0.296 72 F C 2.284 177.879 175.800 -0.343 0.000 1.089 72 F CA 1.049 58.872 58.000 -0.294 0.000 1.343 72 F CB -0.466 38.360 39.000 -0.289 0.000 1.040 72 F HN -0.151 nan 8.300 nan 0.000 0.498 73 K N 0.259 120.421 120.400 -0.397 0.000 2.147 73 K HA -0.107 4.213 4.320 0.000 0.000 0.205 73 K C 1.773 178.197 176.600 -0.293 0.000 1.049 73 K CA 1.847 57.884 56.287 -0.417 0.000 0.936 73 K CB -0.701 31.342 32.500 -0.762 0.000 0.722 73 K HN 0.123 nan 8.250 nan 0.000 0.446 74 T N 0.584 114.931 114.554 -0.345 0.000 2.770 74 T HA 0.010 4.361 4.350 0.000 0.000 0.258 74 T C 1.484 176.058 174.700 -0.210 0.000 1.039 74 T CA 1.024 62.940 62.100 -0.307 0.000 1.143 74 T CB -0.163 68.397 68.868 -0.514 0.000 0.866 74 T HN 0.027 nan 8.240 nan 0.000 0.428 75 L N 0.536 121.630 121.223 -0.216 0.000 2.042 75 L HA 0.077 4.417 4.340 0.000 0.000 0.210 75 L C 2.193 179.020 176.870 -0.071 0.000 1.076 75 L CA 2.130 56.891 54.840 -0.132 0.000 0.749 75 L CB -0.621 41.355 42.059 -0.139 0.000 0.893 75 L HN 0.590 nan 8.230 nan 0.000 0.432 76 G N -2.760 106.002 108.800 -0.063 0.000 2.367 76 G HA2 -0.156 3.805 3.960 0.000 0.000 0.181 76 G HA3 -0.156 3.805 3.960 0.000 0.000 0.181 76 G C 0.290 175.183 174.900 -0.012 0.000 1.000 76 G CA -0.294 44.786 45.100 -0.033 0.000 0.693 76 G HN 0.035 nan 8.290 nan 0.000 0.480 77 I N 2.153 122.732 120.570 0.015 0.000 2.752 77 I HA 0.071 4.241 4.170 0.000 0.000 0.289 77 I C 0.661 176.771 176.117 -0.012 0.000 1.197 77 I CA -0.245 61.068 61.300 0.023 0.000 1.432 77 I CB 0.304 38.378 38.000 0.123 0.000 1.359 77 I HN 0.297 nan 8.210 nan 0.000 0.571 78 N N 6.434 125.112 118.700 -0.036 0.000 2.401 78 N HA 0.182 4.923 4.740 0.000 0.000 0.255 78 N C -0.662 174.806 175.510 -0.070 0.000 1.110 78 N CA -0.226 52.801 53.050 -0.038 0.000 0.949 78 N CB 0.723 39.192 38.487 -0.030 0.000 1.110 78 N HN 0.303 nan 8.380 nan 0.000 0.490 79 V N 3.538 123.427 119.914 -0.043 0.000 2.834 79 V HA 0.121 4.241 4.120 0.000 0.000 0.301 79 V C 1.336 177.395 176.094 -0.059 0.000 1.066 79 V CA -0.223 62.037 62.300 -0.067 0.000 1.052 79 V CB 1.451 33.312 31.823 0.064 0.000 1.021 79 V HN 0.685 nan 8.190 nan 0.000 0.480 80 V N -0.239 119.626 119.914 -0.081 0.000 3.502 80 V HA 0.731 4.851 4.120 0.000 0.000 0.288 80 V C 0.497 176.564 176.094 -0.045 0.000 1.461 80 V CA 0.601 62.867 62.300 -0.056 0.000 1.029 80 V CB 0.303 32.091 31.823 -0.059 0.000 0.843 80 V HN 1.046 nan 8.190 nan 0.000 0.438 81 G N -0.409 108.353 108.800 -0.063 0.000 2.716 81 G HA2 0.789 4.750 3.960 0.000 0.000 0.299 81 G HA3 0.789 4.750 3.960 0.000 0.000 0.299 81 G C -1.211 173.654 174.900 -0.058 0.000 1.450 81 G CA 0.124 45.207 45.100 -0.029 0.000 0.968 81 G HN 1.038 nan 8.290 nan 0.000 0.566 82 A N 3.110 125.927 122.820 -0.005 0.000 2.539 82 A HA 1.010 5.330 4.320 0.000 0.000 0.296 82 A C -2.800 174.871 177.584 0.145 0.000 1.073 82 A CA -1.526 50.472 52.037 -0.064 0.000 0.700 82 A CB 2.325 21.083 19.000 -0.404 0.000 1.296 82 A HN 0.597 nan 8.150 nan 0.000 0.405 83 P HA 0.039 nan 4.420 nan 0.000 0.272 83 P C 0.484 177.951 177.300 0.278 0.000 1.254 83 P CA 0.093 63.291 63.100 0.164 0.000 0.795 83 P CB 0.563 32.338 31.700 0.124 0.000 1.022 84 E N 0.856 121.182 120.200 0.210 0.000 2.081 84 E HA -0.293 4.057 4.350 0.000 0.000 0.235 84 E C 1.777 178.560 176.600 0.305 0.000 1.043 84 E CA 1.648 58.182 56.400 0.222 0.000 0.924 84 E CB -1.091 28.669 29.700 0.100 0.000 0.821 84 E HN 0.498 nan 8.360 nan 0.000 0.517 85 N N 0.404 119.224 118.700 0.201 0.000 2.182 85 N HA -0.223 4.517 4.740 0.000 0.000 0.200 85 N C 2.017 177.720 175.510 0.322 0.000 0.989 85 N CA 1.759 54.946 53.050 0.228 0.000 0.907 85 N CB -0.652 37.945 38.487 0.184 0.000 1.048 85 N HN 0.032 nan 8.380 nan 0.000 0.494 86 V N 0.695 120.755 119.914 0.244 0.000 2.370 86 V HA -0.250 3.870 4.120 0.000 0.000 0.252 86 V C 1.750 177.743 176.094 -0.168 0.000 1.068 86 V CA 1.771 64.061 62.300 -0.016 0.000 1.061 86 V CB -0.698 30.813 31.823 -0.521 0.000 0.656 86 V HN 0.202 nan 8.190 nan 0.000 0.455 87 F N -0.303 119.681 119.950 0.056 0.000 2.743 87 F HA 0.114 4.641 4.527 0.000 0.000 0.297 87 F C 2.057 177.893 175.800 0.060 0.000 1.131 87 F CA 0.616 58.635 58.000 0.032 0.000 1.426 87 F CB -0.285 38.706 39.000 -0.016 0.000 1.116 87 F HN 0.051 nan 8.300 nan 0.000 0.583 88 K N -0.107 120.426 120.400 0.221 0.000 2.393 88 K HA 0.022 4.342 4.320 0.000 0.000 0.193 88 K C 0.405 177.069 176.600 0.108 0.000 1.026 88 K CA -0.109 56.263 56.287 0.142 0.000 1.064 88 K CB -0.097 32.470 32.500 0.112 0.000 0.833 88 K HN 0.013 nan 8.250 nan 0.000 0.521 89 N N 2.319 121.099 118.700 0.133 0.000 2.497 89 N HA 0.019 4.759 4.740 0.000 0.000 0.271 89 N C -1.696 173.778 175.510 -0.061 0.000 1.142 89 N CA -1.957 51.124 53.050 0.051 0.000 0.965 89 N CB 1.219 39.614 38.487 -0.154 0.000 1.077 89 N HN -0.149 nan 8.380 nan 0.000 0.462 90 P HA -0.149 nan 4.420 nan 0.000 0.215 90 P C 0.815 177.999 177.300 -0.194 0.000 1.157 90 P CA 1.545 64.502 63.100 -0.238 0.000 0.863 90 P CB -0.096 31.365 31.700 -0.397 0.000 0.787 91 Y N -1.797 118.478 120.300 -0.042 0.000 2.384 91 Y HA -0.178 4.372 4.550 0.000 0.000 0.289 91 Y C 2.634 178.586 175.900 0.087 0.000 1.152 91 Y CA 0.827 58.905 58.100 -0.037 0.000 1.258 91 Y CB -0.904 37.465 38.460 -0.151 0.000 0.979 91 Y HN 0.025 nan 8.280 nan 0.000 0.549 92 Y N 0.392 120.715 120.300 0.039 0.000 2.380 92 Y HA -0.136 4.415 4.550 0.000 0.000 0.255 92 Y C 2.509 178.405 175.900 -0.007 0.000 1.051 92 Y CA 0.177 58.272 58.100 -0.008 0.000 1.097 92 Y CB -0.334 38.066 38.460 -0.100 0.000 1.034 92 Y HN -0.153 nan 8.280 nan 0.000 0.479 93 K N 0.732 121.235 120.400 0.171 0.000 2.097 93 K HA -0.226 4.094 4.320 0.000 0.000 0.214 93 K C 2.068 178.725 176.600 0.094 0.000 1.052 93 K CA 1.886 58.236 56.287 0.104 0.000 0.932 93 K CB -1.420 31.152 32.500 0.120 0.000 0.716 93 K HN 0.439 nan 8.250 nan 0.000 0.455 94 G N 1.071 109.921 108.800 0.084 0.000 2.681 94 G HA2 -0.306 3.654 3.960 0.000 0.000 0.224 94 G HA3 -0.306 3.654 3.960 0.000 0.000 0.224 94 G C 1.075 176.022 174.900 0.078 0.000 1.100 94 G CA 1.679 46.820 45.100 0.068 0.000 0.743 94 G HN 0.538 nan 8.290 nan 0.000 0.612 95 K N -1.313 119.142 120.400 0.092 0.000 2.637 95 K HA 0.219 4.539 4.320 0.000 0.000 0.184 95 K C -0.878 175.763 176.600 0.068 0.000 1.200 95 K CA -0.041 56.293 56.287 0.077 0.000 1.122 95 K CB 1.489 34.038 32.500 0.082 0.000 0.926 95 K HN 0.090 nan 8.250 nan 0.000 0.535 96 T N 0.269 114.865 114.554 0.070 0.000 3.295 96 T HA 0.354 4.705 4.350 0.000 0.000 0.331 96 T C -1.072 173.640 174.700 0.021 0.000 1.142 96 T CA -0.735 61.394 62.100 0.048 0.000 1.078 96 T CB 1.014 69.908 68.868 0.043 0.000 1.150 96 T HN 0.250 nan 8.240 nan 0.000 0.465 97 N N 0.918 119.630 118.700 0.020 0.000 3.794 97 N HA 0.022 4.762 4.740 0.000 0.000 0.114 97 N C 1.187 176.723 175.510 0.044 0.000 0.871 97 N CA 0.062 53.116 53.050 0.007 0.000 3.145 97 N CB -0.101 38.418 38.487 0.053 0.000 1.279 97 N HN 0.683 nan 8.380 nan 0.000 0.805 98 G N 0.318 109.136 108.800 0.031 0.000 2.639 98 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 98 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 98 G C 0.815 175.731 174.900 0.028 0.000 1.267 98 G CA 1.819 46.936 45.100 0.028 0.000 0.801 98 G HN 0.353 nan 8.290 nan 0.000 0.592 99 V N -1.133 118.793 119.914 0.021 0.000 2.699 99 V HA 0.459 4.579 4.120 0.000 0.000 0.311 99 V C -0.884 175.219 176.094 0.016 0.000 1.160 99 V CA -0.734 61.575 62.300 0.015 0.000 1.313 99 V CB 0.205 32.029 31.823 0.003 0.000 1.553 99 V HN 0.372 nan 8.190 nan 0.000 0.630 100 E N 0.313 120.540 120.200 0.045 0.000 2.199 100 E HA 0.510 4.860 4.350 0.000 0.000 0.269 100 E C -1.148 175.537 176.600 0.141 0.000 0.899 100 E CA -0.597 55.840 56.400 0.062 0.000 0.772 100 E CB 2.290 31.979 29.700 -0.018 0.000 1.155 100 E HN 0.527 nan 8.360 nan 0.000 0.408 101 N N 0.948 119.693 118.700 0.075 0.000 2.447 101 N HA 0.407 5.147 4.740 0.000 0.000 0.271 101 N C -0.140 175.378 175.510 0.013 0.000 1.226 101 N CA -0.576 52.468 53.050 -0.011 0.000 0.980 101 N CB 0.747 39.210 38.487 -0.039 0.000 1.206 101 N HN 0.300 nan 8.380 nan 0.000 0.558 102 I N -0.813 119.648 120.570 -0.182 0.000 4.126 102 I HA 0.665 4.835 4.170 0.000 0.000 0.245 102 I C 0.418 176.502 176.117 -0.054 0.000 1.367 102 I CA -0.750 60.443 61.300 -0.178 0.000 1.178 102 I CB 0.524 38.266 38.000 -0.431 0.000 1.495 102 I HN 0.580 nan 8.210 nan 0.000 0.561 103 G N 1.299 110.073 108.800 -0.042 0.000 3.305 103 G HA2 -0.002 3.958 3.960 0.000 0.000 0.649 103 G HA3 -0.002 3.958 3.960 0.000 0.000 0.649 103 G C 0.021 174.934 174.900 0.022 0.000 1.255 103 G CA -0.037 45.054 45.100 -0.015 0.000 1.137 103 G HN 0.966 nan 8.290 nan 0.000 0.535 104 D N 1.075 121.487 120.400 0.019 0.000 2.322 104 D HA 0.065 4.705 4.640 0.000 0.000 0.210 104 D C 1.672 178.002 176.300 0.050 0.000 0.983 104 D CA 1.708 55.731 54.000 0.038 0.000 0.902 104 D CB -0.184 40.630 40.800 0.024 0.000 0.905 104 D HN 2.205 nan 8.370 nan 0.000 0.483 105 G N -0.864 107.961 108.800 0.041 0.000 2.147 105 G HA2 -0.218 3.742 3.960 0.000 0.000 0.128 105 G HA3 -0.218 3.742 3.960 0.000 0.000 0.128 105 G C 0.737 175.661 174.900 0.040 0.000 1.026 105 G CA 0.866 45.994 45.100 0.048 0.000 0.693 105 G HN 0.646 nan 8.290 nan 0.000 0.499 106 T N -3.101 111.470 114.554 0.028 0.000 3.238 106 T HA 0.434 4.784 4.350 0.000 0.000 0.242 106 T C 1.597 176.306 174.700 0.014 0.000 0.980 106 T CA 1.273 63.387 62.100 0.023 0.000 1.235 106 T CB -0.084 68.796 68.868 0.020 0.000 1.069 106 T HN 1.410 nan 8.240 nan 0.000 0.407 107 S N 2.323 118.028 115.700 0.008 0.000 3.159 107 S HA 0.006 4.476 4.470 0.000 0.000 0.375 107 S C 1.217 175.817 174.600 0.001 0.000 1.068 107 S CA -0.240 57.961 58.200 0.002 0.000 1.678 107 S CB -0.932 62.265 63.200 -0.005 0.000 1.160 107 S HN 0.382 nan 8.310 nan 0.000 0.605 108 V N 4.799 124.715 119.914 0.003 0.000 3.078 108 V HA -0.147 3.974 4.120 0.000 0.000 0.265 108 V C 2.254 178.347 176.094 -0.003 0.000 1.122 108 V CA 1.918 64.220 62.300 0.002 0.000 1.141 108 V CB -1.157 30.669 31.823 0.005 0.000 0.735 108 V HN 0.982 nan 8.190 nan 0.000 0.498 109 E N 0.734 120.931 120.200 -0.005 0.000 2.086 109 E HA -0.143 4.208 4.350 0.000 0.000 0.190 109 E C 2.021 178.614 176.600 -0.012 0.000 0.975 109 E CA 0.626 57.021 56.400 -0.008 0.000 0.813 109 E CB -0.320 29.375 29.700 -0.008 0.000 0.768 109 E HN 0.468 nan 8.360 nan 0.000 0.457 110 K N 0.943 121.334 120.400 -0.014 0.000 2.211 110 K HA -0.051 4.269 4.320 0.000 0.000 0.203 110 K C 2.064 178.652 176.600 -0.020 0.000 1.050 110 K CA 1.144 57.420 56.287 -0.019 0.000 0.945 110 K CB 0.059 32.547 32.500 -0.021 0.000 0.732 110 K HN 0.032 nan 8.250 nan 0.000 0.451 111 V N 1.179 121.083 119.914 -0.017 0.000 2.548 111 V HA -0.204 3.916 4.120 0.000 0.000 0.249 111 V C 1.986 178.066 176.094 -0.023 0.000 1.055 111 V CA 1.450 63.738 62.300 -0.020 0.000 1.065 111 V CB -0.465 31.349 31.823 -0.016 0.000 0.681 111 V HN 0.211 nan 8.190 nan 0.000 0.462 112 I N 0.480 121.039 120.570 -0.019 0.000 2.193 112 I HA -0.150 4.020 4.170 0.000 0.000 0.240 112 I C 2.149 178.254 176.117 -0.020 0.000 1.084 112 I CA 1.443 62.731 61.300 -0.018 0.000 1.365 112 I CB -0.695 37.297 38.000 -0.014 0.000 1.064 112 I HN 0.191 nan 8.210 nan 0.000 0.410 113 D N 0.964 121.352 120.400 -0.019 0.000 2.254 113 D HA -0.184 4.456 4.640 0.000 0.000 0.201 113 D C 1.776 178.062 176.300 -0.023 0.000 0.998 113 D CA 1.296 55.284 54.000 -0.020 0.000 0.885 113 D CB -0.282 40.506 40.800 -0.021 0.000 0.915 113 D HN 0.181 nan 8.370 nan 0.000 0.460 114 L N -0.174 121.033 121.223 -0.026 0.000 2.599 114 L HA 0.083 4.423 4.340 0.000 0.000 0.230 114 L C 0.149 177.001 176.870 -0.032 0.000 1.141 114 L CA 0.134 54.956 54.840 -0.030 0.000 0.877 114 L CB -1.137 40.901 42.059 -0.034 0.000 1.009 114 L HN -0.002 nan 8.230 nan 0.000 0.447 115 N N -0.339 118.344 118.700 -0.029 0.000 2.669 115 N HA -0.155 4.585 4.740 0.000 0.000 0.266 115 N C -2.243 173.246 175.510 -0.035 0.000 1.024 115 N CA 0.105 53.138 53.050 -0.028 0.000 0.766 115 N CB -0.210 38.263 38.487 -0.024 0.000 0.898 115 N HN 0.247 nan 8.380 nan 0.000 0.548 116 P HA 0.146 nan 4.420 nan 0.000 0.277 116 P C -0.368 176.902 177.300 -0.050 0.000 1.276 116 P CA 0.155 63.222 63.100 -0.056 0.000 0.788 116 P CB 0.654 32.314 31.700 -0.067 0.000 1.114 117 D N -1.584 118.779 120.400 -0.061 0.000 2.525 117 D HA 0.188 4.828 4.640 0.000 0.000 0.231 117 D C -0.186 176.078 176.300 -0.060 0.000 1.216 117 D CA 0.067 54.037 54.000 -0.050 0.000 0.813 117 D CB 0.182 40.956 40.800 -0.044 0.000 1.108 117 D HN 0.140 nan 8.370 nan 0.000 0.524 118 L N 1.105 122.276 121.223 -0.085 0.000 2.588 118 L HA 0.383 4.724 4.340 0.000 0.000 0.263 118 L C -2.213 174.581 176.870 -0.128 0.000 0.935 118 L CA -0.684 54.095 54.840 -0.102 0.000 0.891 118 L CB 2.059 44.036 42.059 -0.138 0.000 1.318 118 L HN -0.139 nan 8.230 nan 0.000 0.409 119 I N 6.718 127.233 120.570 -0.092 0.000 2.428 119 I HA 0.355 4.526 4.170 0.000 0.000 0.279 119 I C -0.377 175.695 176.117 -0.075 0.000 1.040 119 I CA -0.347 60.902 61.300 -0.085 0.000 1.171 119 I CB 1.332 39.307 38.000 -0.042 0.000 1.312 119 I HN 0.510 nan 8.210 nan 0.000 0.470 120 I N 8.850 129.341 120.570 -0.133 0.000 2.307 120 I HA 0.484 4.654 4.170 0.000 0.000 0.289 120 I C -0.788 175.308 176.117 -0.034 0.000 1.021 120 I CA -0.325 60.924 61.300 -0.085 0.000 1.224 120 I CB 1.446 39.324 38.000 -0.204 0.000 1.376 120 I HN 0.310 nan 8.210 nan 0.000 0.470 121 V N 7.264 127.205 119.914 0.043 0.000 3.078 121 V HA 0.620 4.740 4.120 0.000 0.000 0.311 121 V C -0.887 175.320 176.094 0.189 0.000 1.138 121 V CA -0.791 61.553 62.300 0.072 0.000 1.007 121 V CB 2.267 34.138 31.823 0.081 0.000 1.045 121 V HN 0.732 nan 8.190 nan 0.000 0.432 122 W N 2.409 123.793 121.300 0.139 0.000 2.137 122 W HA 0.240 4.900 4.660 0.000 0.000 0.344 122 W C 1.893 178.472 176.519 0.101 0.000 1.286 122 W CA 0.682 58.106 57.345 0.133 0.000 1.240 122 W CB 1.024 30.492 29.460 0.012 0.000 1.141 122 W HN 1.028 nan 8.180 nan 0.000 0.579 123 T N -2.120 112.663 114.554 0.381 0.000 2.788 123 T HA -0.182 4.168 4.350 0.000 0.000 0.268 123 T C 1.211 176.007 174.700 0.161 0.000 1.044 123 T CA 1.927 64.158 62.100 0.217 0.000 1.139 123 T CB -0.403 68.568 68.868 0.172 0.000 0.867 123 T HN 0.401 nan 8.240 nan 0.000 0.454 124 T N -1.370 113.268 114.554 0.140 0.000 3.243 124 T HA 0.322 4.672 4.350 0.000 0.000 0.264 124 T C 1.517 176.252 174.700 0.058 0.000 1.000 124 T CA -0.549 61.593 62.100 0.070 0.000 0.901 124 T CB 0.331 69.215 68.868 0.027 0.000 1.083 124 T HN 0.046 nan 8.240 nan 0.000 0.559 125 Q N 1.840 121.730 119.800 0.151 0.000 2.077 125 Q HA -0.044 4.296 4.340 0.000 0.000 0.206 125 Q C 2.051 178.113 176.000 0.102 0.000 0.989 125 Q CA 2.507 58.418 55.803 0.180 0.000 0.853 125 Q CB -0.648 28.240 28.738 0.250 0.000 0.907 125 Q HN 0.843 nan 8.270 nan 0.000 0.418 126 G N -1.756 107.097 108.800 0.087 0.000 2.705 126 G HA2 -0.112 3.848 3.960 0.000 0.000 0.193 126 G HA3 -0.112 3.848 3.960 0.000 0.000 0.193 126 G C 0.083 175.018 174.900 0.058 0.000 1.015 126 G CA 0.094 45.232 45.100 0.062 0.000 0.743 126 G HN 0.629 nan 8.290 nan 0.000 0.476 127 A N 0.664 123.524 122.820 0.066 0.000 2.340 127 A HA 0.541 4.861 4.320 0.000 0.000 0.268 127 A C 0.083 177.697 177.584 0.050 0.000 1.100 127 A CA 0.266 52.334 52.037 0.052 0.000 0.803 127 A CB 0.425 19.456 19.000 0.051 0.000 1.043 127 A HN 0.272 nan 8.150 nan 0.000 0.488 128 D N 1.915 122.338 120.400 0.038 0.000 2.412 128 D HA 0.012 4.652 4.640 0.000 0.000 0.257 128 D C 1.221 177.544 176.300 0.037 0.000 1.217 128 D CA -0.238 53.783 54.000 0.035 0.000 0.897 128 D CB 0.296 41.111 40.800 0.027 0.000 1.132 128 D HN 0.307 nan 8.370 nan 0.000 0.493 129 I N 3.994 124.590 120.570 0.043 0.000 2.454 129 I HA -0.215 3.955 4.170 0.000 0.000 0.254 129 I C 2.042 178.178 176.117 0.033 0.000 1.156 129 I CA 0.972 62.299 61.300 0.044 0.000 1.433 129 I CB -0.584 37.446 38.000 0.051 0.000 1.082 129 I HN 0.416 nan 8.210 nan 0.000 0.432 130 K N 1.103 121.520 120.400 0.027 0.000 2.044 130 K HA -0.086 4.234 4.320 0.000 0.000 0.204 130 K C 2.133 178.743 176.600 0.017 0.000 1.049 130 K CA 0.896 57.196 56.287 0.021 0.000 0.945 130 K CB 0.004 32.515 32.500 0.018 0.000 0.724 130 K HN 0.260 nan 8.250 nan 0.000 0.440 131 K N 0.736 121.147 120.400 0.017 0.000 2.032 131 K HA -0.152 4.168 4.320 0.000 0.000 0.209 131 K C 2.011 178.618 176.600 0.011 0.000 1.048 131 K CA 1.219 57.514 56.287 0.013 0.000 0.927 131 K CB -0.226 32.282 32.500 0.014 0.000 0.712 131 K HN -0.026 nan 8.250 nan 0.000 0.441 132 L N 1.804 123.036 121.223 0.014 0.000 2.191 132 L HA -0.157 4.183 4.340 0.000 0.000 0.212 132 L C 1.955 178.830 176.870 0.007 0.000 1.103 132 L CA 1.560 56.406 54.840 0.010 0.000 0.769 132 L CB -0.436 41.632 42.059 0.015 0.000 0.908 132 L HN 0.187 nan 8.230 nan 0.000 0.438 133 E N -0.573 119.633 120.200 0.011 0.000 2.265 133 E HA -0.165 4.185 4.350 0.000 0.000 0.196 133 E C 1.180 177.783 176.600 0.006 0.000 0.996 133 E CA 0.463 56.870 56.400 0.010 0.000 0.832 133 E CB 0.026 29.734 29.700 0.014 0.000 0.756 133 E HN 0.250 nan 8.360 nan 0.000 0.491 134 K N 0.588 120.991 120.400 0.005 0.000 2.546 134 K HA 0.031 4.351 4.320 0.000 0.000 0.198 134 K C 0.927 177.527 176.600 -0.001 0.000 1.028 134 K CA 0.319 56.607 56.287 0.002 0.000 1.150 134 K CB 0.385 32.887 32.500 0.003 0.000 0.876 134 K HN 0.203 nan 8.250 nan 0.000 0.508 135 I N -2.119 118.448 120.570 -0.004 0.000 4.399 135 I HA 0.244 4.414 4.170 0.000 0.000 0.301 135 I C 0.435 176.544 176.117 -0.013 0.000 1.198 135 I CA -0.074 61.220 61.300 -0.009 0.000 1.315 135 I CB -0.269 37.724 38.000 -0.012 0.000 1.452 135 I HN -0.145 nan 8.210 nan 0.000 0.457 136 A N 0.946 123.759 122.820 -0.012 0.000 2.590 136 A HA 0.639 4.959 4.320 0.000 0.000 0.294 136 A C -2.869 174.709 177.584 -0.009 0.000 1.046 136 A CA -0.737 51.291 52.037 -0.015 0.000 0.684 136 A CB 0.239 19.222 19.000 -0.028 0.000 1.279 136 A HN -0.108 nan 8.150 nan 0.000 0.415 137 P HA 0.082 nan 4.420 nan 0.000 0.255 137 P C -0.341 176.964 177.300 0.008 0.000 1.161 137 P CA 1.119 64.224 63.100 0.009 0.000 0.768 137 P CB 0.115 31.824 31.700 0.015 0.000 0.746 138 T N 3.377 117.942 114.554 0.018 0.000 2.756 138 T HA 0.357 4.708 4.350 0.000 0.000 0.290 138 T C 0.093 174.821 174.700 0.046 0.000 0.985 138 T CA -0.530 61.584 62.100 0.023 0.000 0.955 138 T CB 0.410 69.291 68.868 0.022 0.000 0.930 138 T HN 0.115 nan 8.240 nan 0.000 0.451 139 V N 1.494 121.446 119.914 0.064 0.000 2.333 139 V HA 0.834 4.954 4.120 0.000 0.000 0.274 139 V C 0.368 176.532 176.094 0.115 0.000 1.028 139 V CA -1.394 60.969 62.300 0.105 0.000 0.851 139 V CB 0.257 32.194 31.823 0.189 0.000 1.000 139 V HN 0.936 nan 8.190 nan 0.000 0.456 140 A N 4.872 127.755 122.820 0.105 0.000 2.328 140 A HA 0.757 5.077 4.320 0.000 0.000 0.284 140 A C -0.175 177.510 177.584 0.169 0.000 1.160 140 A CA -0.432 51.688 52.037 0.140 0.000 0.818 140 A CB 0.905 19.974 19.000 0.115 0.000 1.087 140 A HN 1.118 nan 8.150 nan 0.000 0.504 141 V N 3.986 124.054 119.914 0.258 0.000 2.444 141 V HA 0.232 4.352 4.120 0.000 0.000 0.294 141 V C 0.177 176.511 176.094 0.400 0.000 1.022 141 V CA -0.885 61.586 62.300 0.285 0.000 0.850 141 V CB 1.529 33.531 31.823 0.299 0.000 0.992 141 V HN 0.913 nan 8.190 nan 0.000 0.426 142 K N 3.863 124.422 120.400 0.266 0.000 2.416 142 K HA 0.147 4.467 4.320 0.000 0.000 0.283 142 K C -0.178 176.646 176.600 0.374 0.000 1.037 142 K CA -0.056 56.386 56.287 0.259 0.000 0.995 142 K CB 0.658 33.238 32.500 0.133 0.000 0.938 142 K HN 0.745 nan 8.250 nan 0.000 0.475 143 Y N 3.286 123.684 120.300 0.163 0.000 2.597 143 Y HA -0.219 4.331 4.550 0.000 0.000 0.336 143 Y C 0.829 176.751 175.900 0.036 0.000 1.216 143 Y CA 0.003 58.141 58.100 0.063 0.000 1.463 143 Y CB 0.461 38.751 38.460 -0.285 0.000 1.303 143 Y HN 0.829 nan 8.280 nan 0.000 0.576 144 D N 2.595 123.021 120.400 0.043 0.000 3.027 144 D HA -0.323 4.317 4.640 0.000 0.000 0.224 144 D C 1.491 177.744 176.300 -0.079 0.000 1.193 144 D CA 1.139 55.026 54.000 -0.189 0.000 0.858 144 D CB -0.122 40.334 40.800 -0.574 0.000 1.104 144 D HN 0.630 nan 8.370 nan 0.000 0.406 145 K N 0.217 120.622 120.400 0.007 0.000 1.991 145 K HA -0.142 4.178 4.320 0.000 0.000 0.212 145 K C 1.278 177.864 176.600 -0.023 0.000 1.049 145 K CA 0.876 57.162 56.287 -0.003 0.000 0.932 145 K CB 0.018 32.533 32.500 0.026 0.000 0.717 145 K HN 0.187 nan 8.250 nan 0.000 0.441 146 L N 0.803 122.008 121.223 -0.030 0.000 2.642 146 L HA 0.127 4.467 4.340 0.000 0.000 0.229 146 L C 1.185 178.032 176.870 -0.038 0.000 1.179 146 L CA -0.005 54.801 54.840 -0.057 0.000 0.834 146 L CB -0.434 41.549 42.059 -0.127 0.000 1.515 146 L HN 0.183 nan 8.230 nan 0.000 0.512 147 D N -0.858 119.520 120.400 -0.036 0.000 2.342 147 D HA 0.014 4.655 4.640 0.000 0.000 0.284 147 D C 0.816 177.124 176.300 0.013 0.000 1.198 147 D CA 0.171 54.169 54.000 -0.004 0.000 1.061 147 D CB 0.564 41.371 40.800 0.010 0.000 1.130 147 D HN 0.570 nan 8.370 nan 0.000 0.541 148 N N -0.891 117.838 118.700 0.048 0.000 2.571 148 N HA 0.022 4.762 4.740 0.000 0.000 0.195 148 N C 1.391 176.962 175.510 0.102 0.000 1.040 148 N CA 0.661 53.769 53.050 0.096 0.000 0.890 148 N CB -0.042 38.499 38.487 0.089 0.000 1.233 148 N HN 0.311 nan 8.380 nan 0.000 0.435 149 I N 1.373 121.988 120.570 0.075 0.000 2.400 149 I HA 0.005 4.175 4.170 0.000 0.000 0.248 149 I C 1.727 177.876 176.117 0.054 0.000 1.109 149 I CA 0.910 62.260 61.300 0.083 0.000 1.425 149 I CB -0.915 37.168 38.000 0.139 0.000 1.094 149 I HN 0.250 nan 8.210 nan 0.000 0.425 150 E N 0.537 120.751 120.200 0.023 0.000 2.153 150 E HA -0.265 4.085 4.350 0.000 0.000 0.194 150 E C 1.990 178.524 176.600 -0.110 0.000 0.988 150 E CA 0.846 57.232 56.400 -0.023 0.000 0.811 150 E CB -0.240 29.446 29.700 -0.023 0.000 0.746 150 E HN 0.401 nan 8.360 nan 0.000 0.466 151 Q N 1.205 120.914 119.800 -0.152 0.000 2.234 151 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 151 Q C 2.073 177.750 176.000 -0.539 0.000 0.980 151 Q CA 0.976 56.537 55.803 -0.404 0.000 0.869 151 Q CB -0.378 28.114 28.738 -0.410 0.000 0.912 151 Q HN 0.396 nan 8.270 nan 0.000 0.436 152 L N -0.755 120.381 121.223 -0.144 0.000 2.240 152 L HA -0.016 4.324 4.340 0.000 0.000 0.211 152 L C 1.747 178.559 176.870 -0.097 0.000 1.106 152 L CA 1.030 55.857 54.840 -0.022 0.000 0.793 152 L CB -0.113 41.959 42.059 0.022 0.000 0.927 152 L HN 0.051 nan 8.230 nan 0.000 0.446 153 K N -0.157 120.189 120.400 -0.091 0.000 2.097 153 K HA -0.201 4.119 4.320 0.000 0.000 0.205 153 K C 1.926 178.471 176.600 -0.092 0.000 1.050 153 K CA 1.352 57.603 56.287 -0.059 0.000 0.938 153 K CB -0.001 32.483 32.500 -0.027 0.000 0.718 153 K HN 0.267 nan 8.250 nan 0.000 0.442 154 E N 1.072 121.166 120.200 -0.176 0.000 2.031 154 E HA -0.115 4.235 4.350 0.000 0.000 0.193 154 E C 1.429 177.970 176.600 -0.098 0.000 0.994 154 E CA 1.410 57.708 56.400 -0.169 0.000 0.800 154 E CB -0.394 29.125 29.700 -0.302 0.000 0.752 154 E HN 0.283 nan 8.360 nan 0.000 0.447 155 F N -0.414 119.386 119.950 -0.251 0.000 2.605 155 F HA -0.108 4.419 4.527 0.000 0.000 0.296 155 F C 1.894 177.545 175.800 -0.248 0.000 1.146 155 F CA 0.007 57.819 58.000 -0.314 0.000 1.478 155 F CB 0.075 38.730 39.000 -0.574 0.000 1.107 155 F HN 0.182 nan 8.300 nan 0.000 0.600 156 A N -0.274 122.536 122.820 -0.016 0.000 1.942 156 A HA 0.025 4.345 4.320 0.000 0.000 0.209 156 A C 1.336 178.876 177.584 -0.074 0.000 1.214 156 A CA -0.070 51.936 52.037 -0.051 0.000 0.686 156 A CB -0.070 18.905 19.000 -0.041 0.000 0.871 156 A HN 0.174 nan 8.150 nan 0.000 0.460 160 G N 1.511 110.146 108.800 -0.274 0.000 4.112 160 G HA2 0.321 4.281 3.960 0.000 0.000 0.223 160 G HA3 0.321 4.281 3.960 0.000 0.000 0.223 160 G C -0.023 174.778 174.900 -0.165 0.000 0.883 160 G CA 0.585 45.501 45.100 -0.308 0.000 1.195 160 G HN 1.479 nan 8.290 nan 0.000 0.730 161 T N -2.041 112.453 114.554 -0.100 0.000 3.410 161 T HA 0.535 4.885 4.350 0.000 0.000 0.328 161 T C 0.547 175.232 174.700 -0.023 0.000 1.567 161 T CA -0.439 61.641 62.100 -0.034 0.000 1.626 161 T CB 1.322 70.175 68.868 -0.025 0.000 0.939 161 T HN -0.034 nan 8.240 nan 0.000 0.656 162 E N 1.546 121.738 120.200 -0.014 0.000 2.230 162 E HA -0.063 4.288 4.350 0.000 0.000 0.192 162 E C 1.904 178.514 176.600 0.015 0.000 0.987 162 E CA 0.907 57.306 56.400 -0.002 0.000 0.841 162 E CB 0.058 29.757 29.700 -0.001 0.000 0.783 162 E HN 0.790 nan 8.360 nan 0.000 0.481 163 D N 0.660 121.072 120.400 0.019 0.000 2.264 163 D HA -0.186 4.454 4.640 0.000 0.000 0.208 163 D C 1.679 177.999 176.300 0.033 0.000 0.966 163 D CA 0.850 54.866 54.000 0.026 0.000 0.864 163 D CB 0.048 40.863 40.800 0.025 0.000 0.933 163 D HN 0.035 nan 8.370 nan 0.000 0.499 164 K N 0.822 121.239 120.400 0.028 0.000 2.314 164 K HA 0.185 4.505 4.320 0.000 0.000 0.198 164 K C 1.989 178.621 176.600 0.054 0.000 1.045 164 K CA 0.816 57.123 56.287 0.033 0.000 0.988 164 K CB 0.079 32.586 32.500 0.012 0.000 0.783 164 K HN 0.085 nan 8.250 nan 0.000 0.484 165 A N 1.592 124.438 122.820 0.043 0.000 1.855 165 A HA -0.128 4.192 4.320 0.000 0.000 0.213 165 A C 1.856 179.519 177.584 0.132 0.000 1.195 165 A CA 1.439 53.515 52.037 0.065 0.000 0.610 165 A CB -0.648 18.364 19.000 0.021 0.000 0.837 165 A HN 0.545 nan 8.150 nan 0.000 0.444 166 E N -0.227 120.026 120.200 0.088 0.000 2.265 166 E HA -0.230 4.121 4.350 0.000 0.000 0.196 166 E C 1.825 178.478 176.600 0.089 0.000 0.996 166 E CA 1.237 57.688 56.400 0.085 0.000 0.832 166 E CB -0.237 29.494 29.700 0.051 0.000 0.756 166 E HN 0.444 nan 8.360 nan 0.000 0.491 167 K N 0.746 121.202 120.400 0.094 0.000 2.148 167 K HA -0.168 4.153 4.320 0.000 0.000 0.204 167 K C 1.511 178.177 176.600 0.110 0.000 1.050 167 K CA 1.231 57.567 56.287 0.082 0.000 0.942 167 K CB -0.331 32.214 32.500 0.074 0.000 0.724 167 K HN 0.394 nan 8.250 nan 0.000 0.446 168 W N 1.532 122.827 121.300 -0.008 0.000 2.441 168 W HA -0.041 4.619 4.660 0.000 0.000 0.302 168 W C 1.767 178.312 176.519 0.043 0.000 1.191 168 W CA 1.040 58.381 57.345 -0.007 0.000 1.327 168 W CB -0.414 29.007 29.460 -0.065 0.000 1.128 168 W HN -0.045 nan 8.180 nan 0.000 0.522 169 L N 0.956 122.261 121.223 0.136 0.000 2.189 169 L HA -0.245 4.096 4.340 0.000 0.000 0.214 169 L C 2.576 179.400 176.870 -0.077 0.000 1.097 169 L CA 1.403 56.254 54.840 0.018 0.000 0.764 169 L CB -1.248 40.900 42.059 0.148 0.000 0.900 169 L HN 0.136 nan 8.230 nan 0.000 0.436 170 A N -0.221 122.559 122.820 -0.068 0.000 1.854 170 A HA -0.190 4.130 4.320 0.000 0.000 0.214 170 A C 2.439 179.943 177.584 -0.132 0.000 1.192 170 A CA 1.485 53.479 52.037 -0.072 0.000 0.611 170 A CB -0.373 18.604 19.000 -0.037 0.000 0.832 170 A HN 0.266 nan 8.150 nan 0.000 0.442 171 K N -1.212 119.077 120.400 -0.185 0.000 2.097 171 K HA -0.187 4.133 4.320 0.000 0.000 0.206 171 K C 2.006 178.454 176.600 -0.253 0.000 1.049 171 K CA 1.392 57.556 56.287 -0.206 0.000 0.933 171 K CB -0.282 32.093 32.500 -0.208 0.000 0.717 171 K HN 0.781 nan 8.250 nan 0.000 0.442 172 W N 2.030 122.906 121.300 -0.707 0.000 2.380 172 W HA -0.230 4.430 4.660 0.000 0.000 0.317 172 W C 1.115 177.413 176.519 -0.367 0.000 1.196 172 W CA 1.544 58.476 57.345 -0.689 0.000 1.307 172 W CB -0.257 28.529 29.460 -1.123 0.000 1.157 172 W HN 0.133 nan 8.180 nan 0.000 0.483 173 D N 0.533 120.801 120.400 -0.220 0.000 2.239 173 D HA -0.224 4.416 4.640 0.000 0.000 0.202 173 D C 1.722 177.870 176.300 -0.253 0.000 0.993 173 D CA 1.616 55.479 54.000 -0.230 0.000 0.874 173 D CB -0.358 40.384 40.800 -0.098 0.000 0.922 173 D HN 0.082 nan 8.370 nan 0.000 0.464 174 K N 0.582 120.844 120.400 -0.230 0.000 2.044 174 K HA 0.056 4.376 4.320 0.000 0.000 0.204 174 K C 1.828 178.291 176.600 -0.228 0.000 1.049 174 K CA 0.815 56.988 56.287 -0.190 0.000 0.945 174 K CB 0.187 32.603 32.500 -0.141 0.000 0.724 174 K HN -0.085 nan 8.250 nan 0.000 0.440 175 K N 0.063 120.288 120.400 -0.291 0.000 2.057 175 K HA -0.108 4.212 4.320 0.000 0.000 0.207 175 K C 1.943 178.320 176.600 -0.370 0.000 1.049 175 K CA 1.491 57.600 56.287 -0.298 0.000 0.931 175 K CB -0.291 32.023 32.500 -0.310 0.000 0.714 175 K HN -0.037 nan 8.250 nan 0.000 0.440 176 V N 1.683 121.266 119.914 -0.551 0.000 2.282 176 V HA -0.331 3.790 4.120 0.000 0.000 0.249 176 V C 2.450 178.369 176.094 -0.292 0.000 1.057 176 V CA 2.107 64.104 62.300 -0.504 0.000 1.032 176 V CB -0.866 30.598 31.823 -0.598 0.000 0.645 176 V HN 0.379 nan 8.190 nan 0.000 0.447 177 A N 0.099 122.775 122.820 -0.240 0.000 1.849 177 A HA -0.239 4.081 4.320 0.000 0.000 0.217 177 A C 2.471 179.972 177.584 -0.139 0.000 1.202 177 A CA 2.892 54.833 52.037 -0.160 0.000 0.629 177 A CB -1.250 17.671 19.000 -0.133 0.000 0.834 177 A HN 0.641 nan 8.150 nan 0.000 0.447 178 A N -0.333 122.404 122.820 -0.139 0.000 1.852 178 A HA -0.020 4.301 4.320 0.000 0.000 0.217 178 A C 2.623 180.138 177.584 -0.115 0.000 1.215 178 A CA 3.393 55.363 52.037 -0.113 0.000 0.641 178 A CB -1.526 17.408 19.000 -0.109 0.000 0.838 178 A HN 1.458 nan 8.150 nan 0.000 0.450 179 A N -0.620 122.114 122.820 -0.143 0.000 1.869 179 A HA -0.312 4.008 4.320 0.000 0.000 0.218 179 A C 2.148 179.661 177.584 -0.119 0.000 1.203 179 A CA 2.680 54.636 52.037 -0.134 0.000 0.638 179 A CB -0.794 18.104 19.000 -0.171 0.000 0.831 179 A HN 0.602 nan 8.150 nan 0.000 0.450 180 K N -1.430 118.890 120.400 -0.133 0.000 2.144 180 K HA -0.202 4.118 4.320 0.000 0.000 0.209 180 K C 2.039 178.592 176.600 -0.079 0.000 1.047 180 K CA 2.111 58.336 56.287 -0.104 0.000 0.927 180 K CB -0.289 32.147 32.500 -0.106 0.000 0.716 180 K HN 0.637 nan 8.250 nan 0.000 0.454 181 T N 0.585 115.092 114.554 -0.078 0.000 2.684 181 T HA -0.065 4.285 4.350 0.000 0.000 0.253 181 T C 1.631 176.295 174.700 -0.059 0.000 1.057 181 T CA 0.579 62.642 62.100 -0.061 0.000 1.162 181 T CB -0.187 68.646 68.868 -0.058 0.000 0.868 181 T HN 0.085 nan 8.240 nan 0.000 0.409 182 K N 0.923 121.285 120.400 -0.063 0.000 2.127 182 K HA -0.143 4.177 4.320 0.000 0.000 0.212 182 K C 2.145 178.707 176.600 -0.064 0.000 1.050 182 K CA 1.295 57.547 56.287 -0.059 0.000 0.929 182 K CB -0.706 31.756 32.500 -0.063 0.000 0.715 182 K HN 0.293 nan 8.250 nan 0.000 0.457 183 I N 1.069 121.594 120.570 -0.074 0.000 2.110 183 I HA -0.246 3.924 4.170 0.000 0.000 0.236 183 I C 2.149 178.219 176.117 -0.078 0.000 1.068 183 I CA 1.084 62.333 61.300 -0.086 0.000 1.333 183 I CB -0.846 37.100 38.000 -0.090 0.000 1.054 183 I HN 0.123 nan 8.210 nan 0.000 0.402 184 K N 0.935 121.298 120.400 -0.061 0.000 2.218 184 K HA -0.214 4.107 4.320 0.000 0.000 0.205 184 K C 1.890 178.469 176.600 -0.034 0.000 1.046 184 K CA 1.061 57.322 56.287 -0.043 0.000 0.933 184 K CB -0.300 32.181 32.500 -0.033 0.000 0.728 184 K HN 0.326 nan 8.250 nan 0.000 0.454 185 K N -0.309 120.069 120.400 -0.037 0.000 2.444 185 K HA 0.065 4.386 4.320 0.000 0.000 0.193 185 K C 1.072 177.657 176.600 -0.025 0.000 1.024 185 K CA 0.481 56.752 56.287 -0.027 0.000 1.077 185 K CB 0.328 32.812 32.500 -0.028 0.000 0.833 185 K HN 0.030 nan 8.250 nan 0.000 0.517 186 A N 0.146 122.943 122.820 -0.039 0.000 2.456 186 A HA 0.132 4.452 4.320 0.000 0.000 0.237 186 A C 1.010 178.567 177.584 -0.045 0.000 1.217 186 A CA 0.161 52.176 52.037 -0.036 0.000 0.962 186 A CB 0.708 19.677 19.000 -0.052 0.000 1.079 186 A HN 0.162 nan 8.150 nan 0.000 0.536 187 V N -5.251 114.626 119.914 -0.060 0.000 3.392 187 V HA 0.549 4.669 4.120 0.000 0.000 0.294 187 V C 1.302 177.396 176.094 0.001 0.000 1.561 187 V CA 0.600 62.858 62.300 -0.070 0.000 1.056 187 V CB -0.698 30.975 31.823 -0.249 0.000 0.882 187 V HN 1.437 nan 8.190 nan 0.000 0.440 188 G N 1.820 110.619 108.800 -0.001 0.000 2.646 188 G HA2 -0.422 3.538 3.960 0.000 0.000 0.324 188 G HA3 -0.422 3.538 3.960 0.000 0.000 0.324 188 G C 0.245 175.157 174.900 0.020 0.000 1.195 188 G CA 1.179 46.288 45.100 0.015 0.000 0.976 188 G HN 0.664 nan 8.290 nan 0.000 0.546 189 D N 0.351 120.775 120.400 0.040 0.000 2.740 189 D HA 0.482 5.122 4.640 0.000 0.000 0.301 189 D C 0.793 177.139 176.300 0.077 0.000 1.408 189 D CA -0.296 53.734 54.000 0.049 0.000 0.808 189 D CB 0.324 41.148 40.800 0.041 0.000 1.128 189 D HN 0.297 nan 8.370 nan 0.000 0.465 190 K N -0.282 120.182 120.400 0.106 0.000 2.202 190 K HA 0.357 4.677 4.320 0.000 0.000 0.238 190 K C 0.158 176.864 176.600 0.177 0.000 1.070 190 K CA 0.002 56.389 56.287 0.167 0.000 0.859 190 K CB 0.404 33.101 32.500 0.330 0.000 1.140 190 K HN 0.061 nan 8.250 nan 0.000 0.515 191 T N -0.548 114.138 114.554 0.221 0.000 2.770 191 T HA 0.537 4.887 4.350 0.000 0.000 0.283 191 T C -0.571 174.315 174.700 0.309 0.000 0.988 191 T CA -0.808 61.430 62.100 0.229 0.000 0.957 191 T CB 0.615 69.588 68.868 0.175 0.000 0.930 191 T HN 0.332 nan 8.240 nan 0.000 0.443 192 I N 3.426 124.184 120.570 0.313 0.000 2.339 192 I HA 0.605 4.775 4.170 0.000 0.000 0.290 192 I C -0.273 176.080 176.117 0.394 0.000 0.994 192 I CA -0.390 61.113 61.300 0.338 0.000 1.191 192 I CB 1.379 39.505 38.000 0.209 0.000 1.343 192 I HN 0.866 nan 8.210 nan 0.000 0.458 193 S N 7.780 123.728 115.700 0.412 0.000 2.500 193 S HA 0.771 5.241 4.470 0.000 0.000 0.301 193 S C -0.441 174.432 174.600 0.455 0.000 1.092 193 S CA -0.857 57.618 58.200 0.458 0.000 1.030 193 S CB 1.494 64.928 63.200 0.389 0.000 1.031 193 S HN 0.461 nan 8.310 nan 0.000 0.483 197 T N -0.703 113.762 114.554 -0.147 0.000 2.823 197 T HA 0.686 5.036 4.350 0.000 0.000 0.279 197 T C -0.474 174.023 174.700 -0.337 0.000 0.998 197 T CA -0.752 61.108 62.100 -0.401 0.000 0.994 197 T CB 1.284 69.734 68.868 -0.696 0.000 0.960 197 T HN 0.548 nan 8.240 nan 0.000 0.448 198 N N 1.251 119.658 118.700 -0.487 0.000 2.640 198 N HA 0.520 5.260 4.740 0.000 0.000 0.262 198 N C 0.697 175.992 175.510 -0.357 0.000 1.174 198 N CA 0.818 53.618 53.050 -0.417 0.000 0.791 198 N CB 0.615 38.691 38.487 -0.686 0.000 1.279 198 N HN 1.224 nan 8.380 nan 0.000 0.535 199 G N 2.716 111.361 108.800 -0.258 0.000 2.536 199 G HA2 -0.348 3.612 3.960 0.000 0.000 0.277 199 G HA3 -0.348 3.612 3.960 0.000 0.000 0.277 199 G C 0.463 175.235 174.900 -0.213 0.000 1.155 199 G CA 0.445 45.423 45.100 -0.202 0.000 0.960 199 G HN 0.513 nan 8.290 nan 0.000 0.544 200 K N 1.071 121.364 120.400 -0.179 0.000 2.367 200 K HA 0.224 4.544 4.320 0.000 0.000 0.194 200 K C -0.327 176.171 176.600 -0.170 0.000 1.027 200 K CA 0.164 56.361 56.287 -0.151 0.000 1.075 200 K CB 0.365 32.806 32.500 -0.099 0.000 0.845 200 K HN 0.353 nan 8.250 nan 0.000 0.529 201 D N 0.699 120.958 120.400 -0.234 0.000 2.175 201 D HA 0.301 4.941 4.640 0.000 0.000 0.248 201 D C -0.639 175.382 176.300 -0.465 0.000 1.047 201 D CA -0.299 53.539 54.000 -0.269 0.000 0.883 201 D CB 1.311 41.985 40.800 -0.210 0.000 1.180 201 D HN -0.164 nan 8.370 nan 0.000 0.438 202 I N 1.631 121.977 120.570 -0.373 0.000 2.509 202 I HA 0.241 4.411 4.170 0.000 0.000 0.293 202 I C -0.730 175.215 176.117 -0.286 0.000 1.020 202 I CA -0.731 60.336 61.300 -0.389 0.000 1.088 202 I CB 1.282 39.177 38.000 -0.174 0.000 1.267 202 I HN 0.243 nan 8.210 nan 0.000 0.430 203 Y N 5.137 125.260 120.300 -0.295 0.000 2.587 203 Y HA 0.448 4.998 4.550 0.000 0.000 0.328 203 Y C 0.252 175.727 175.900 -0.707 0.000 0.980 203 Y CA -1.267 56.534 58.100 -0.498 0.000 1.272 203 Y CB 1.686 39.752 38.460 -0.657 0.000 1.094 203 Y HN 0.345 nan 8.280 nan 0.000 0.503 204 V N 6.388 126.101 119.914 -0.334 0.000 2.352 204 V HA 0.209 4.329 4.120 0.000 0.000 0.253 204 V C -0.290 175.747 176.094 -0.095 0.000 1.083 204 V CA -0.378 61.790 62.300 -0.219 0.000 0.993 204 V CB -1.195 30.447 31.823 -0.302 0.000 1.111 204 V HN 0.504 nan 8.190 nan 0.000 0.490 205 F N 5.123 125.213 119.950 0.232 0.000 2.490 205 F HA 0.531 5.058 4.527 0.000 0.000 0.336 205 F C 1.458 177.435 175.800 0.296 0.000 1.178 205 F CA 0.881 59.035 58.000 0.256 0.000 1.301 205 F CB 0.654 39.833 39.000 0.299 0.000 1.175 205 F HN 0.581 nan 8.300 nan 0.000 0.593 206 G N 0.908 109.995 108.800 0.478 0.000 3.410 206 G HA2 0.238 4.198 3.960 0.000 0.000 0.189 206 G HA3 0.238 4.198 3.960 0.000 0.000 0.189 206 G C 0.350 175.504 174.900 0.423 0.000 1.404 206 G CA -0.366 44.886 45.100 0.254 0.000 0.898 206 G HN 0.637 nan 8.290 nan 0.000 0.650 207 K N -0.797 119.766 120.400 0.271 0.000 2.354 207 K HA 0.304 4.624 4.320 0.000 0.000 0.194 207 K C -0.409 176.348 176.600 0.262 0.000 1.045 207 K CA 0.337 56.832 56.287 0.346 0.000 1.026 207 K CB 0.721 33.365 32.500 0.240 0.000 0.866 207 K HN 0.130 nan 8.250 nan 0.000 0.530 208 D N 0.150 120.704 120.400 0.257 0.000 2.683 208 D HA 0.291 4.931 4.640 0.000 0.000 0.309 208 D C -1.475 175.025 176.300 0.332 0.000 1.238 208 D CA -0.319 53.815 54.000 0.223 0.000 0.936 208 D CB 0.204 41.106 40.800 0.169 0.000 1.001 208 D HN 0.224 nan 8.370 nan 0.000 0.505 209 F N -0.083 119.916 119.950 0.082 0.000 3.281 209 F HA 0.269 4.796 4.527 0.000 0.000 0.339 209 F C 0.747 176.464 175.800 -0.138 0.000 1.275 209 F CA 0.538 58.552 58.000 0.022 0.000 0.843 209 F CB 0.156 39.258 39.000 0.171 0.000 1.717 209 F HN 0.343 nan 8.300 nan 0.000 0.480 210 G N 1.306 110.112 108.800 0.009 0.000 2.632 210 G HA2 -0.076 3.885 3.960 0.000 0.000 0.224 210 G HA3 -0.076 3.885 3.960 0.000 0.000 0.224 210 G C -0.148 174.710 174.900 -0.071 0.000 1.341 210 G CA -0.129 44.934 45.100 -0.062 0.000 0.880 210 G HN 0.522 nan 8.290 nan 0.000 0.566 211 R N -1.428 119.052 120.500 -0.032 0.000 3.418 211 R HA 0.011 4.351 4.340 0.000 0.000 0.274 211 R C 1.988 178.439 176.300 0.252 0.000 1.108 211 R CA 2.426 58.600 56.100 0.123 0.000 0.741 211 R CB -1.877 28.337 30.300 -0.143 0.000 1.223 211 R HN 2.846 nan 8.270 nan 0.000 0.434 212 G N -2.146 106.797 108.800 0.238 0.000 2.196 212 G HA2 -0.363 3.597 3.960 0.000 0.000 0.268 212 G HA3 -0.363 3.597 3.960 0.000 0.000 0.268 212 G C 1.295 176.238 174.900 0.072 0.000 0.975 212 G CA 0.851 46.059 45.100 0.179 0.000 0.648 212 G HN 0.930 nan 8.290 nan 0.000 0.538 213 G N 0.736 109.600 108.800 0.107 0.000 2.462 213 G HA2 0.021 3.981 3.960 0.000 0.000 0.220 213 G HA3 0.021 3.981 3.960 0.000 0.000 0.220 213 G C 2.052 177.064 174.900 0.188 0.000 1.121 213 G CA 2.055 47.255 45.100 0.167 0.000 0.758 213 G HN 1.621 nan 8.290 nan 0.000 0.559 214 S N 0.191 115.983 115.700 0.154 0.000 2.406 214 S HA 0.060 4.530 4.470 0.000 0.000 0.228 214 S C 2.274 176.964 174.600 0.150 0.000 1.020 214 S CA 0.779 59.077 58.200 0.163 0.000 0.965 214 S CB -0.242 63.045 63.200 0.145 0.000 0.798 214 S HN 0.361 nan 8.310 nan 0.000 0.488 215 I N 1.104 121.744 120.570 0.117 0.000 2.277 215 I HA -0.054 4.117 4.170 0.000 0.000 0.243 215 I C 2.372 178.475 176.117 -0.023 0.000 1.094 215 I CA 0.734 62.089 61.300 0.091 0.000 1.393 215 I CB -0.324 37.740 38.000 0.107 0.000 1.078 215 I HN 0.248 nan 8.210 nan 0.000 0.417 216 I N 0.543 121.032 120.570 -0.135 0.000 2.113 216 I HA -0.292 3.878 4.170 0.000 0.000 0.238 216 I C 2.562 178.521 176.117 -0.264 0.000 1.070 216 I CA 2.307 63.414 61.300 -0.322 0.000 1.332 216 I CB -1.119 36.480 38.000 -0.668 0.000 1.044 216 I HN 0.230 nan 8.210 nan 0.000 0.402 217 Y N 0.330 120.675 120.300 0.076 0.000 2.397 217 Y HA -0.045 4.505 4.550 0.000 0.000 0.292 217 Y C 2.649 178.588 175.900 0.065 0.000 1.115 217 Y CA 0.702 58.848 58.100 0.077 0.000 1.208 217 Y CB -0.085 38.435 38.460 0.100 0.000 1.046 217 Y HN 0.079 nan 8.280 nan 0.000 0.552 218 K N 0.664 121.186 120.400 0.205 0.000 2.139 218 K HA -0.074 4.246 4.320 0.000 0.000 0.217 218 K C 1.210 177.860 176.600 0.084 0.000 1.025 218 K CA 1.204 57.576 56.287 0.142 0.000 0.947 218 K CB -0.278 32.309 32.500 0.145 0.000 0.897 218 K HN -0.042 nan 8.250 nan 0.000 0.457 219 D N 0.881 121.327 120.400 0.077 0.000 2.280 219 D HA -0.174 4.466 4.640 0.000 0.000 0.206 219 D C 1.432 177.697 176.300 -0.057 0.000 0.988 219 D CA 1.113 55.115 54.000 0.004 0.000 0.886 219 D CB 0.135 40.943 40.800 0.013 0.000 0.914 219 D HN 0.224 nan 8.370 nan 0.000 0.473 220 L N -1.969 119.235 121.223 -0.030 0.000 2.672 220 L HA 0.241 4.581 4.340 0.000 0.000 0.236 220 L C 1.417 178.282 176.870 -0.009 0.000 1.092 220 L CA 0.293 55.104 54.840 -0.049 0.000 0.887 220 L CB 0.161 42.179 42.059 -0.069 0.000 1.168 220 L HN 0.107 nan 8.230 nan 0.000 0.502 221 G N 1.994 110.816 108.800 0.037 0.000 2.321 221 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 221 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 221 G C 0.234 175.185 174.900 0.086 0.000 1.018 221 G CA 0.235 45.376 45.100 0.069 0.000 0.855 221 G HN 0.252 nan 8.290 nan 0.000 0.507 222 L N -0.841 120.440 121.223 0.097 0.000 2.395 222 L HA 0.471 4.811 4.340 0.000 0.000 0.269 222 L C 0.751 177.767 176.870 0.243 0.000 1.133 222 L CA -0.743 54.164 54.840 0.113 0.000 0.812 222 L CB 0.873 42.956 42.059 0.040 0.000 1.125 222 L HN 0.125 nan 8.230 nan 0.000 0.452 223 Q N 1.327 121.245 119.800 0.197 0.000 2.235 223 Q HA 0.628 4.968 4.340 0.000 0.000 0.250 223 Q C -0.354 175.809 176.000 0.272 0.000 0.909 223 Q CA -0.163 55.767 55.803 0.211 0.000 0.910 223 Q CB 1.959 30.773 28.738 0.125 0.000 1.223 223 Q HN 0.696 nan 8.270 nan 0.000 0.432 224 A N 0.855 123.827 122.820 0.252 0.000 2.284 224 A HA 0.762 5.082 4.320 0.000 0.000 0.317 224 A C -0.439 177.226 177.584 0.134 0.000 1.120 224 A CA -0.657 51.535 52.037 0.257 0.000 0.900 224 A CB 0.416 19.536 19.000 0.200 0.000 1.319 224 A HN 0.783 nan 8.150 nan 0.000 0.494 225 T N -0.734 113.896 114.554 0.127 0.000 2.937 225 T HA 0.125 4.476 4.350 0.000 0.000 0.316 225 T C 0.811 175.518 174.700 0.012 0.000 1.079 225 T CA 0.109 62.243 62.100 0.057 0.000 1.131 225 T CB 0.393 69.282 68.868 0.036 0.000 1.000 225 T HN 0.616 nan 8.240 nan 0.000 0.549 226 K N -0.023 120.367 120.400 -0.016 0.000 2.360 226 K HA -0.080 4.240 4.320 0.000 0.000 0.201 226 K C 1.644 178.212 176.600 -0.054 0.000 1.046 226 K CA 0.560 56.829 56.287 -0.029 0.000 0.940 226 K CB -0.176 32.304 32.500 -0.033 0.000 0.748 226 K HN 0.533 nan 8.250 nan 0.000 0.465 227 L N -0.159 121.005 121.223 -0.098 0.000 2.253 227 L HA 0.004 4.344 4.340 0.000 0.000 0.205 227 L C 1.782 178.636 176.870 -0.025 0.000 1.078 227 L CA 1.636 56.386 54.840 -0.150 0.000 0.805 227 L CB -0.409 41.406 42.059 -0.407 0.000 0.963 227 L HN -0.058 nan 8.230 nan 0.000 0.459 228 T N -0.233 114.359 114.554 0.063 0.000 2.788 228 T HA -0.208 4.142 4.350 0.000 0.000 0.268 228 T C 1.859 176.588 174.700 0.048 0.000 1.044 228 T CA 1.791 64.011 62.100 0.199 0.000 1.139 228 T CB -0.108 68.896 68.868 0.226 0.000 0.867 228 T HN 0.293 nan 8.240 nan 0.000 0.454 229 K N 0.872 121.263 120.400 -0.015 0.000 2.076 229 K HA -0.030 4.290 4.320 0.000 0.000 0.204 229 K C 2.347 178.933 176.600 -0.025 0.000 1.051 229 K CA 1.067 57.319 56.287 -0.058 0.000 0.949 229 K CB -0.025 32.444 32.500 -0.052 0.000 0.726 229 K HN 0.327 nan 8.250 nan 0.000 0.443 230 E N -0.102 120.090 120.200 -0.012 0.000 2.204 230 E HA -0.155 4.195 4.350 0.000 0.000 0.195 230 E C 1.102 177.704 176.600 0.004 0.000 0.990 230 E CA 1.009 57.404 56.400 -0.009 0.000 0.821 230 E CB 0.389 30.076 29.700 -0.022 0.000 0.750 230 E HN 0.059 nan 8.360 nan 0.000 0.477 231 K N -1.761 118.656 120.400 0.029 0.000 2.464 231 K HA 0.223 4.543 4.320 0.000 0.000 0.206 231 K C 0.930 177.544 176.600 0.023 0.000 1.186 231 K CA 0.627 56.934 56.287 0.034 0.000 0.990 231 K CB 1.430 33.976 32.500 0.075 0.000 1.003 231 K HN 0.035 nan 8.250 nan 0.000 0.562 232 A N 0.153 122.997 122.820 0.041 0.000 2.288 232 A HA 0.337 4.657 4.320 0.000 0.000 0.216 232 A C 1.574 179.178 177.584 0.033 0.000 1.199 232 A CA 0.171 52.231 52.037 0.038 0.000 0.891 232 A CB 0.217 19.266 19.000 0.082 0.000 0.923 232 A HN 0.074 nan 8.150 nan 0.000 0.500 233 I N -1.715 118.853 120.570 -0.003 0.000 3.674 233 I HA 0.108 4.279 4.170 0.000 0.000 0.248 233 I C 0.012 176.131 176.117 0.003 0.000 1.134 233 I CA -0.042 61.251 61.300 -0.012 0.000 1.519 233 I CB -0.053 37.894 38.000 -0.089 0.000 1.598 233 I HN -0.099 nan 8.210 nan 0.000 0.442 234 D N 2.021 122.416 120.400 -0.008 0.000 2.644 234 D HA -0.004 4.636 4.640 0.000 0.000 0.252 234 D C 0.734 177.035 176.300 0.001 0.000 1.254 234 D CA 0.570 54.570 54.000 -0.001 0.000 0.884 234 D CB 0.264 41.061 40.800 -0.005 0.000 1.034 234 D HN 0.439 nan 8.370 nan 0.000 0.473 235 Q N -1.443 118.360 119.800 0.005 0.000 1.520 235 Q HA 0.021 4.361 4.340 0.000 0.000 0.147 235 Q C 0.693 176.692 176.000 -0.002 0.000 0.507 235 Q CA 0.140 55.943 55.803 -0.001 0.000 0.854 235 Q CB -0.526 28.207 28.738 -0.008 0.000 0.887 235 Q HN 0.240 nan 8.270 nan 0.000 0.180 236 G N 2.250 111.040 108.800 -0.018 0.000 3.026 236 G HA2 -0.039 3.921 3.960 0.000 0.000 0.232 236 G HA3 -0.039 3.921 3.960 0.000 0.000 0.232 236 G C -1.599 173.305 174.900 0.007 0.000 1.241 236 G CA 0.170 45.242 45.100 -0.047 0.000 0.858 236 G HN 0.462 nan 8.290 nan 0.000 0.592 237 P HA 0.131 nan 4.420 nan 0.000 0.245 237 P C 0.961 178.476 177.300 0.360 0.000 1.212 237 P CA 1.123 64.306 63.100 0.139 0.000 0.774 237 P CB 0.446 32.229 31.700 0.138 0.000 0.999 238 G N -0.929 108.046 108.800 0.291 0.000 2.813 238 G HA2 -0.093 3.868 3.960 0.000 0.000 0.194 238 G HA3 -0.093 3.868 3.960 0.000 0.000 0.194 238 G C -0.232 174.871 174.900 0.339 0.000 1.010 238 G CA -0.034 45.370 45.100 0.507 0.000 0.771 238 G HN 0.482 nan 8.290 nan 0.000 0.485 239 Y N -0.447 119.758 120.300 -0.160 0.000 2.655 239 Y HA 0.808 5.358 4.550 0.000 0.000 0.336 239 Y C -0.883 174.881 175.900 -0.227 0.000 1.154 239 Y CA -0.889 57.069 58.100 -0.235 0.000 1.055 239 Y CB 1.341 39.479 38.460 -0.536 0.000 1.295 239 Y HN 0.065 nan 8.280 nan 0.000 0.465 240 T N 1.881 116.298 114.554 -0.229 0.000 2.965 240 T HA 0.310 4.660 4.350 0.000 0.000 0.306 240 T C -0.844 173.771 174.700 -0.142 0.000 0.991 240 T CA -0.699 61.247 62.100 -0.257 0.000 1.001 240 T CB 1.202 70.000 68.868 -0.117 0.000 0.984 240 T HN 0.785 nan 8.240 nan 0.000 0.446 241 S N 3.081 118.731 115.700 -0.084 0.000 2.572 241 S HA 0.663 5.133 4.470 0.000 0.000 0.279 241 S C 0.378 174.973 174.600 -0.008 0.000 1.341 241 S CA -0.441 57.829 58.200 0.116 0.000 1.043 241 S CB -0.120 63.173 63.200 0.154 0.000 0.887 241 S HN 0.648 nan 8.310 nan 0.000 0.516 242 I N 0.219 120.773 120.570 -0.025 0.000 3.939 242 I HA 0.816 4.986 4.170 0.000 0.000 0.268 242 I C -0.566 175.532 176.117 -0.033 0.000 1.087 242 I CA -1.084 60.183 61.300 -0.055 0.000 1.350 242 I CB 1.328 39.226 38.000 -0.169 0.000 1.285 242 I HN 0.651 nan 8.210 nan 0.000 0.417 243 S N -0.422 115.270 115.700 -0.012 0.000 2.672 243 S HA 0.409 4.879 4.470 0.000 0.000 0.271 243 S C -0.036 174.581 174.600 0.028 0.000 1.171 243 S CA -0.649 57.547 58.200 -0.007 0.000 0.817 243 S CB 1.667 64.871 63.200 0.008 0.000 1.150 243 S HN 0.764 nan 8.310 nan 0.000 0.478 244 L N 1.140 122.380 121.223 0.028 0.000 2.265 244 L HA 0.114 4.454 4.340 0.000 0.000 0.215 244 L C 2.119 179.038 176.870 0.081 0.000 1.117 244 L CA 1.976 56.855 54.840 0.064 0.000 0.782 244 L CB -0.970 41.117 42.059 0.047 0.000 0.914 244 L HN 0.838 nan 8.230 nan 0.000 0.441 245 E N -0.085 120.155 120.200 0.066 0.000 2.006 245 E HA -0.086 4.264 4.350 0.000 0.000 0.192 245 E C 0.621 177.283 176.600 0.103 0.000 0.993 245 E CA 1.104 57.546 56.400 0.069 0.000 0.808 245 E CB -0.131 29.600 29.700 0.052 0.000 0.764 245 E HN 0.236 nan 8.360 nan 0.000 0.449 246 K N 1.120 121.602 120.400 0.137 0.000 2.083 246 K HA 0.066 4.386 4.320 0.000 0.000 0.246 246 K C 0.029 176.841 176.600 0.354 0.000 1.160 246 K CA 0.113 56.547 56.287 0.244 0.000 1.060 246 K CB 0.674 33.364 32.500 0.315 0.000 1.417 246 K HN 0.047 nan 8.250 nan 0.000 0.329 247 L N 2.566 123.957 121.223 0.280 0.000 2.688 247 L HA 0.194 4.534 4.340 0.000 0.000 0.216 247 L C -1.807 175.197 176.870 0.223 0.000 1.036 247 L CA 0.199 55.221 54.840 0.304 0.000 0.906 247 L CB 0.436 42.618 42.059 0.205 0.000 1.501 247 L HN 0.154 nan 8.230 nan 0.000 0.489 248 P HA 0.037 nan 4.420 nan 0.000 0.259 248 P C -0.385 176.909 177.300 -0.010 0.000 1.307 248 P CA 0.955 64.072 63.100 0.028 0.000 0.768 248 P CB -0.070 31.634 31.700 0.006 0.000 1.199 249 D N -2.099 118.287 120.400 -0.023 0.000 2.431 249 D HA 0.076 4.716 4.640 0.000 0.000 0.227 249 D C 1.260 177.320 176.300 -0.400 0.000 1.030 249 D CA 0.679 54.520 54.000 -0.266 0.000 0.897 249 D CB -0.432 40.089 40.800 -0.465 0.000 1.058 249 D HN 0.219 nan 8.370 nan 0.000 0.500 250 F N 1.669 121.635 119.950 0.027 0.000 2.399 250 F HA 0.365 4.892 4.527 0.000 0.000 0.282 250 F C 1.409 177.240 175.800 0.052 0.000 1.027 250 F CA -0.341 57.689 58.000 0.050 0.000 1.333 250 F CB -0.648 38.393 39.000 0.069 0.000 1.132 250 F HN -0.241 nan 8.300 nan 0.000 0.590 251 A N 1.922 124.880 122.820 0.230 0.000 2.504 251 A HA 0.306 4.626 4.320 0.000 0.000 0.280 251 A C 1.032 178.649 177.584 0.056 0.000 1.125 251 A CA 0.695 52.779 52.037 0.079 0.000 0.873 251 A CB -1.327 17.634 19.000 -0.067 0.000 0.997 251 A HN 0.400 nan 8.150 nan 0.000 0.542 252 G N 1.070 109.937 108.800 0.111 0.000 2.489 252 G HA2 0.237 4.197 3.960 0.000 0.000 0.271 252 G HA3 0.237 4.197 3.960 0.000 0.000 0.271 252 G C 0.611 175.538 174.900 0.046 0.000 1.427 252 G CA 0.165 45.331 45.100 0.110 0.000 1.057 252 G HN 0.626 nan 8.290 nan 0.000 0.532 253 D N -1.255 119.181 120.400 0.061 0.000 2.219 253 D HA 0.007 4.647 4.640 0.000 0.000 0.205 253 D C -0.228 175.852 176.300 -0.367 0.000 0.970 253 D CA 1.336 55.257 54.000 -0.131 0.000 0.851 253 D CB 0.149 40.871 40.800 -0.131 0.000 0.943 253 D HN 0.241 nan 8.370 nan 0.000 0.488 254 Y N -0.373 119.957 120.300 0.051 0.000 2.477 254 Y HA 0.409 4.959 4.550 0.000 0.000 0.347 254 Y C 0.077 176.021 175.900 0.075 0.000 0.981 254 Y CA -1.066 57.069 58.100 0.059 0.000 1.033 254 Y CB 1.907 40.433 38.460 0.109 0.000 1.245 254 Y HN -0.278 nan 8.280 nan 0.000 0.455 255 I N 2.572 123.199 120.570 0.095 0.000 2.545 255 I HA 0.275 4.445 4.170 0.000 0.000 0.292 255 I C -1.119 175.017 176.117 0.031 0.000 1.040 255 I CA -0.863 60.504 61.300 0.112 0.000 1.068 255 I CB 1.735 39.748 38.000 0.021 0.000 1.251 255 I HN 0.582 nan 8.210 nan 0.000 0.424 256 F N 4.057 124.149 119.950 0.237 0.000 2.578 256 F HA 0.519 5.046 4.527 0.000 0.000 0.314 256 F C 1.027 176.945 175.800 0.195 0.000 1.225 256 F CA -0.337 57.802 58.000 0.231 0.000 1.215 256 F CB 0.714 39.830 39.000 0.194 0.000 1.448 256 F HN 0.567 nan 8.300 nan 0.000 0.548 257 A N 0.715 123.693 122.820 0.263 0.000 2.296 257 A HA 0.843 5.163 4.320 0.000 0.000 0.264 257 A C 0.531 178.251 177.584 0.226 0.000 1.097 257 A CA 0.331 52.536 52.037 0.280 0.000 0.811 257 A CB 0.277 19.344 19.000 0.111 0.000 1.072 257 A HN 0.709 nan 8.150 nan 0.000 0.495 258 G N -0.435 108.637 108.800 0.454 0.000 2.361 258 G HA2 0.489 4.449 3.960 0.000 0.000 0.299 258 G HA3 0.489 4.449 3.960 0.000 0.000 0.299 258 G C -3.435 171.683 174.900 0.364 0.000 1.544 258 G CA -0.453 44.884 45.100 0.396 0.000 0.860 258 G HN 0.627 nan 8.290 nan 0.000 0.610 259 P HA 0.073 nan 4.420 nan 0.000 0.272 259 P C 0.149 177.551 177.300 0.170 0.000 1.240 259 P CA -0.235 62.920 63.100 0.092 0.000 0.791 259 P CB 1.396 33.134 31.700 0.064 0.000 0.978 260 W N 0.599 121.888 121.300 -0.019 0.000 2.407 260 W HA -0.024 4.636 4.660 0.000 0.000 0.305 260 W C 0.619 177.174 176.519 0.059 0.000 1.196 260 W CA 1.502 58.878 57.345 0.053 0.000 1.311 260 W CB 0.242 29.709 29.460 0.011 0.000 1.135 260 W HN 0.241 nan 8.180 nan 0.000 0.514 261 Q N 0.014 119.892 119.800 0.130 0.000 2.397 261 Q HA 0.177 4.517 4.340 0.000 0.000 0.275 261 Q C -0.487 175.519 176.000 0.010 0.000 1.090 261 Q CA -0.524 55.256 55.803 -0.038 0.000 0.809 261 Q CB 1.893 30.646 28.738 0.026 0.000 1.362 261 Q HN -0.097 nan 8.270 nan 0.000 0.431 262 S N 0.389 116.071 115.700 -0.030 0.000 2.560 262 S HA 0.402 4.873 4.470 0.000 0.000 0.284 262 S C 0.391 174.996 174.600 0.008 0.000 1.327 262 S CA 0.985 59.183 58.200 -0.004 0.000 1.055 262 S CB 0.059 63.249 63.200 -0.017 0.000 0.868 262 S HN 0.881 nan 8.310 nan 0.000 0.506 263 G N 2.356 111.166 108.800 0.016 0.000 2.883 263 G HA2 0.394 4.354 3.960 0.000 0.000 0.219 263 G HA3 0.394 4.354 3.960 0.000 0.000 0.219 263 G C 0.356 175.266 174.900 0.017 0.000 0.908 263 G CA -0.145 44.964 45.100 0.016 0.000 0.978 263 G HN 1.907 nan 8.290 nan 0.000 0.365 264 G N 1.732 110.540 108.800 0.012 0.000 2.337 264 G HA2 0.582 4.543 3.960 0.000 0.000 0.298 264 G HA3 0.582 4.543 3.960 0.000 0.000 0.298 264 G C -0.543 174.350 174.900 -0.013 0.000 1.335 264 G CA 0.253 45.355 45.100 0.004 0.000 0.875 264 G HN 1.613 nan 8.290 nan 0.000 0.579 265 D N 0.026 120.409 120.400 -0.028 0.000 2.425 265 D HA 0.162 4.802 4.640 0.000 0.000 0.247 265 D C 0.759 177.003 176.300 -0.092 0.000 1.147 265 D CA 0.329 54.297 54.000 -0.053 0.000 0.879 265 D CB 1.291 42.059 40.800 -0.055 0.000 1.179 265 D HN 0.401 nan 8.370 nan 0.000 0.456 266 D N 2.087 122.412 120.400 -0.125 0.000 2.392 266 D HA 0.010 4.650 4.640 0.000 0.000 0.228 266 D C 1.616 177.721 176.300 -0.325 0.000 1.003 266 D CA 0.759 54.612 54.000 -0.245 0.000 0.917 266 D CB -0.312 40.337 40.800 -0.252 0.000 0.890 266 D HN 0.781 nan 8.370 nan 0.000 0.532 267 G N -0.219 108.452 108.800 -0.215 0.000 2.299 267 G HA2 -0.201 3.759 3.960 0.000 0.000 0.237 267 G HA3 -0.201 3.759 3.960 0.000 0.000 0.237 267 G C 1.217 176.014 174.900 -0.171 0.000 1.027 267 G CA 0.428 45.406 45.100 -0.203 0.000 0.619 267 G HN 1.396 nan 8.290 nan 0.000 0.513 268 G N -1.753 106.936 108.800 -0.186 0.000 2.179 268 G HA2 -0.080 3.880 3.960 0.000 0.000 0.220 268 G HA3 -0.080 3.880 3.960 0.000 0.000 0.220 268 G C 1.284 176.104 174.900 -0.133 0.000 0.990 268 G CA 1.239 46.264 45.100 -0.125 0.000 0.646 268 G HN 1.549 nan 8.290 nan 0.000 0.517 269 V N 0.504 120.276 119.914 -0.236 0.000 2.283 269 V HA 0.041 4.161 4.120 0.000 0.000 0.243 269 V C 2.310 178.271 176.094 -0.222 0.000 1.039 269 V CA 2.141 64.316 62.300 -0.209 0.000 1.016 269 V CB -0.884 30.745 31.823 -0.324 0.000 0.650 269 V HN 0.414 nan 8.190 nan 0.000 0.449 270 F N 0.025 119.625 119.950 -0.583 0.000 2.494 270 F HA -0.055 4.472 4.527 0.000 0.000 0.298 270 F C 1.922 177.473 175.800 -0.416 0.000 1.106 270 F CA 0.377 57.845 58.000 -0.887 0.000 1.452 270 F CB 0.197 38.806 39.000 -0.651 0.000 1.085 270 F HN 0.266 nan 8.300 nan 0.000 0.569 271 E N 0.098 120.274 120.200 -0.040 0.000 2.624 271 E HA 0.079 4.429 4.350 0.000 0.000 0.210 271 E C 0.642 177.264 176.600 0.038 0.000 0.997 271 E CA 0.037 56.445 56.400 0.014 0.000 0.999 271 E CB 0.223 29.921 29.700 -0.003 0.000 1.040 271 E HN 0.199 nan 8.360 nan 0.000 0.469 272 S N 0.271 116.013 115.700 0.069 0.000 2.652 272 S HA 0.226 4.696 4.470 0.000 0.000 0.267 272 S C 1.427 176.104 174.600 0.129 0.000 1.201 272 S CA 0.138 58.394 58.200 0.094 0.000 0.996 272 S CB 1.309 64.577 63.200 0.113 0.000 1.054 272 S HN 0.048 nan 8.310 nan 0.000 0.561 273 S N -0.387 115.375 115.700 0.104 0.000 2.483 273 S HA 0.129 4.599 4.470 0.000 0.000 0.221 273 S C 1.644 176.304 174.600 0.099 0.000 1.030 273 S CA -0.111 58.142 58.200 0.088 0.000 0.925 273 S CB -0.455 62.777 63.200 0.055 0.000 0.795 273 S HN 0.622 nan 8.310 nan 0.000 0.511 274 I N 0.935 121.578 120.570 0.122 0.000 2.584 274 I HA 0.095 4.265 4.170 0.000 0.000 0.255 274 I C 1.973 178.177 176.117 0.144 0.000 1.145 274 I CA 0.589 61.954 61.300 0.109 0.000 1.462 274 I CB -0.609 37.453 38.000 0.105 0.000 1.102 274 I HN 0.543 nan 8.210 nan 0.000 0.433 275 W N 2.345 123.668 121.300 0.038 0.000 2.381 275 W HA -0.197 4.463 4.660 0.000 0.000 0.301 275 W C 1.760 178.289 176.519 0.016 0.000 1.205 275 W CA 1.017 58.391 57.345 0.049 0.000 1.285 275 W CB -0.164 29.354 29.460 0.097 0.000 1.133 275 W HN 0.084 nan 8.180 nan 0.000 0.521 276 K N 0.335 120.876 120.400 0.235 0.000 2.487 276 K HA -0.104 4.216 4.320 0.000 0.000 0.192 276 K C 1.341 177.933 176.600 -0.013 0.000 1.027 276 K CA 0.634 56.981 56.287 0.100 0.000 1.054 276 K CB -0.154 32.436 32.500 0.150 0.000 0.824 276 K HN 0.034 nan 8.250 nan 0.000 0.510 277 N N 0.604 119.292 118.700 -0.019 0.000 2.395 277 N HA 0.004 4.744 4.740 0.000 0.000 0.175 277 N C 0.187 175.643 175.510 -0.090 0.000 1.029 277 N CA 0.162 53.189 53.050 -0.038 0.000 0.897 277 N CB 0.206 38.688 38.487 -0.007 0.000 0.991 277 N HN -0.016 nan 8.380 nan 0.000 0.441 278 L N 1.330 122.458 121.223 -0.157 0.000 2.482 278 L HA -0.009 4.331 4.340 0.000 0.000 0.273 278 L C 1.540 178.292 176.870 -0.197 0.000 1.228 278 L CA -0.306 54.412 54.840 -0.203 0.000 0.827 278 L CB 0.289 42.143 42.059 -0.342 0.000 1.099 278 L HN 0.362 nan 8.230 nan 0.000 0.494 279 N N 1.565 120.165 118.700 -0.167 0.000 2.250 279 N HA -0.108 4.632 4.740 0.000 0.000 0.181 279 N C 1.448 176.841 175.510 -0.194 0.000 1.017 279 N CA 1.091 54.050 53.050 -0.152 0.000 0.866 279 N CB -0.316 38.107 38.487 -0.106 0.000 0.985 279 N HN 0.698 nan 8.380 nan 0.000 0.429 280 A N 1.401 124.094 122.820 -0.213 0.000 1.969 280 A HA 0.008 4.329 4.320 0.000 0.000 0.218 280 A C 2.472 179.869 177.584 -0.311 0.000 1.169 280 A CA 1.251 53.154 52.037 -0.223 0.000 0.635 280 A CB -0.632 18.246 19.000 -0.204 0.000 0.810 280 A HN 0.154 nan 8.150 nan 0.000 0.445 281 V N -0.335 119.363 119.914 -0.360 0.000 2.379 281 V HA -0.181 3.939 4.120 0.000 0.000 0.245 281 V C 2.404 178.343 176.094 -0.259 0.000 1.044 281 V CA 2.160 64.259 62.300 -0.335 0.000 1.036 281 V CB -0.728 30.858 31.823 -0.395 0.000 0.664 281 V HN 0.411 nan 8.190 nan 0.000 0.453 282 K N 1.298 121.555 120.400 -0.237 0.000 1.978 282 K HA -0.132 4.188 4.320 0.000 0.000 0.214 282 K C 1.950 178.395 176.600 -0.257 0.000 1.049 282 K CA 1.758 57.927 56.287 -0.196 0.000 0.939 282 K CB -0.604 31.801 32.500 -0.159 0.000 0.721 282 K HN 0.414 nan 8.250 nan 0.000 0.441 283 N N -0.261 118.216 118.700 -0.370 0.000 2.513 283 N HA -0.105 4.636 4.740 0.000 0.000 0.187 283 N C 0.635 175.745 175.510 -0.667 0.000 1.056 283 N CA 1.430 54.147 53.050 -0.556 0.000 0.907 283 N CB 0.081 38.075 38.487 -0.821 0.000 0.954 283 N HN 0.473 nan 8.380 nan 0.000 0.445 284 G N 0.794 109.286 108.800 -0.513 0.000 2.142 284 G HA2 -0.211 3.749 3.960 0.000 0.000 0.225 284 G HA3 -0.211 3.749 3.960 0.000 0.000 0.225 284 G C -0.257 174.443 174.900 -0.333 0.000 1.015 284 G CA -0.237 44.660 45.100 -0.338 0.000 0.716 284 G HN 0.495 nan 8.290 nan 0.000 0.508 285 H N -0.391 118.493 119.070 -0.310 0.000 2.638 285 H HA 0.440 4.996 4.556 0.000 0.000 0.293 285 H C 0.367 175.247 175.328 -0.747 0.000 1.316 285 H CA 0.377 56.182 56.048 -0.405 0.000 1.099 285 H CB -0.225 29.280 29.762 -0.429 0.000 1.515 285 H HN 0.442 nan 8.280 nan 0.000 0.505 286 V N 0.360 119.721 119.914 -0.922 0.000 2.638 286 V HA 0.364 4.485 4.120 0.000 0.000 0.306 286 V C -0.987 174.509 176.094 -0.997 0.000 1.052 286 V CA -1.109 60.733 62.300 -0.762 0.000 0.885 286 V CB 1.516 33.161 31.823 -0.296 0.000 0.999 286 V HN 0.054 nan 8.190 nan 0.000 0.424 287 Y N 1.979 122.181 120.300 -0.162 0.000 2.327 287 Y HA 0.541 5.091 4.550 0.000 0.000 0.325 287 Y C 0.423 176.340 175.900 0.028 0.000 0.999 287 Y CA -1.068 56.962 58.100 -0.116 0.000 1.195 287 Y CB 1.516 39.790 38.460 -0.310 0.000 1.132 287 Y HN 0.692 nan 8.280 nan 0.000 0.455 291 P HA -0.153 nan 4.420 nan 0.000 0.215 291 P C 1.731 179.055 177.300 0.039 0.000 1.157 291 P CA 1.147 64.289 63.100 0.071 0.000 0.874 291 P CB 0.194 31.890 31.700 -0.005 0.000 0.790 292 I N -1.421 119.147 120.570 -0.003 0.000 2.361 292 I HA -0.076 4.095 4.170 0.000 0.000 0.251 292 I C 2.656 178.808 176.117 0.059 0.000 1.133 292 I CA 1.806 63.088 61.300 -0.029 0.000 1.413 292 I CB -1.663 36.329 38.000 -0.014 0.000 1.073 292 I HN -0.053 nan 8.210 nan 0.000 0.424 293 G N 0.639 109.474 108.800 0.060 0.000 2.411 293 G HA2 -0.070 3.890 3.960 0.000 0.000 0.213 293 G HA3 -0.070 3.890 3.960 0.000 0.000 0.213 293 G C 1.268 176.274 174.900 0.177 0.000 1.166 293 G CA 0.050 45.171 45.100 0.036 0.000 0.802 293 G HN 0.310 nan 8.290 nan 0.000 0.533 294 F N -0.123 119.888 119.950 0.101 0.000 2.804 294 F HA 0.248 4.775 4.527 0.000 0.000 0.303 294 F C 1.726 177.521 175.800 -0.008 0.000 1.154 294 F CA -0.289 57.750 58.000 0.066 0.000 1.401 294 F CB 0.180 39.193 39.000 0.022 0.000 1.106 294 F HN 0.276 nan 8.300 nan 0.000 0.568 295 Y N -0.704 119.518 120.300 -0.130 0.000 2.490 295 Y HA 0.167 4.717 4.550 0.000 0.000 0.285 295 Y C 0.372 176.010 175.900 -0.437 0.000 1.117 295 Y CA -0.101 57.794 58.100 -0.342 0.000 1.262 295 Y CB -0.117 38.026 38.460 -0.529 0.000 1.043 295 Y HN -0.159 nan 8.280 nan 0.000 0.553 296 F N 0.197 120.094 119.950 -0.088 0.000 2.380 296 F HA 0.314 4.842 4.527 0.000 0.000 0.319 296 F C 1.273 176.968 175.800 -0.175 0.000 1.113 296 F CA 0.298 58.203 58.000 -0.159 0.000 1.056 296 F CB 1.228 40.159 39.000 -0.115 0.000 1.289 296 F HN -0.105 nan 8.300 nan 0.000 0.515 297 T N -3.953 110.671 114.554 0.117 0.000 3.253 297 T HA 0.072 4.422 4.350 0.000 0.000 0.299 297 T C -0.250 174.380 174.700 -0.116 0.000 0.927 297 T CA -0.569 61.529 62.100 -0.004 0.000 0.926 297 T CB -0.673 68.221 68.868 0.044 0.000 1.183 297 T HN 0.596 nan 8.240 nan 0.000 0.557 298 D N 1.952 122.257 120.400 -0.158 0.000 2.363 298 D HA 0.089 4.729 4.640 0.000 0.000 0.240 298 D C -1.846 173.991 176.300 -0.771 0.000 1.236 298 D CA -1.166 52.373 54.000 -0.768 0.000 0.927 298 D CB 1.052 41.576 40.800 -0.460 0.000 1.150 298 D HN -0.082 nan 8.370 nan 0.000 0.458 299 P HA -0.152 nan 4.420 nan 0.000 0.212 299 P C 1.753 178.776 177.300 -0.461 0.000 1.178 299 P CA 1.194 63.671 63.100 -1.040 0.000 0.915 299 P CB -0.001 30.688 31.700 -1.685 0.000 0.788 300 I N -0.944 119.402 120.570 -0.372 0.000 2.248 300 I HA -0.284 3.886 4.170 0.000 0.000 0.248 300 I C 2.474 178.479 176.117 -0.186 0.000 1.107 300 I CA 1.921 63.129 61.300 -0.153 0.000 1.373 300 I CB -0.756 37.207 38.000 -0.062 0.000 1.055 300 I HN 0.054 nan 8.210 nan 0.000 0.418 301 S N 0.464 116.003 115.700 -0.269 0.000 2.436 301 S HA -0.004 4.467 4.470 0.000 0.000 0.228 301 S C 1.984 176.221 174.600 -0.606 0.000 1.014 301 S CA 0.702 58.629 58.200 -0.456 0.000 0.950 301 S CB -0.131 62.904 63.200 -0.275 0.000 0.784 301 S HN 0.342 nan 8.310 nan 0.000 0.504 302 L N 0.779 121.758 121.223 -0.406 0.000 2.044 302 L HA 0.019 4.360 4.340 0.000 0.000 0.205 302 L C 2.711 179.509 176.870 -0.120 0.000 1.075 302 L CA 1.443 56.096 54.840 -0.312 0.000 0.747 302 L CB -0.495 41.290 42.059 -0.457 0.000 0.903 302 L HN 0.326 nan 8.230 nan 0.000 0.435 303 E N -0.004 120.168 120.200 -0.046 0.000 2.097 303 E HA -0.216 4.134 4.350 0.000 0.000 0.196 303 E C 2.120 178.718 176.600 -0.003 0.000 1.000 303 E CA 1.380 57.878 56.400 0.164 0.000 0.804 303 E CB -0.242 29.554 29.700 0.160 0.000 0.740 303 E HN 0.503 nan 8.360 nan 0.000 0.454 304 G N -0.099 108.534 108.800 -0.279 0.000 2.408 304 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 304 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 304 G C 1.354 176.052 174.900 -0.337 0.000 1.150 304 G CA 0.519 45.405 45.100 -0.356 0.000 0.776 304 G HN 0.202 nan 8.290 nan 0.000 0.542 305 Q N -0.669 118.789 119.800 -0.570 0.000 1.993 305 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 305 Q C 2.500 178.548 176.000 0.079 0.000 0.984 305 Q CA 1.406 56.993 55.803 -0.361 0.000 0.837 305 Q CB -0.347 28.106 28.738 -0.476 0.000 0.902 305 Q HN 0.418 nan 8.270 nan 0.000 0.423 306 L N 1.201 122.494 121.223 0.117 0.000 2.079 306 L HA -0.207 4.133 4.340 0.000 0.000 0.210 306 L C 2.052 179.000 176.870 0.129 0.000 1.081 306 L CA 1.949 56.873 54.840 0.140 0.000 0.752 306 L CB -0.647 41.486 42.059 0.124 0.000 0.896 306 L HN 0.253 nan 8.230 nan 0.000 0.433 307 E N -1.234 119.048 120.200 0.138 0.000 2.110 307 E HA -0.295 4.055 4.350 0.000 0.000 0.193 307 E C 2.141 178.860 176.600 0.199 0.000 0.988 307 E CA 1.527 58.006 56.400 0.132 0.000 0.804 307 E CB -0.350 29.429 29.700 0.131 0.000 0.745 307 E HN 0.596 nan 8.360 nan 0.000 0.458 308 F N 1.331 121.376 119.950 0.159 0.000 2.113 308 F HA -0.203 4.325 4.527 0.000 0.000 0.297 308 F C 2.028 177.973 175.800 0.243 0.000 1.103 308 F CA 1.165 59.312 58.000 0.246 0.000 1.248 308 F CB -0.055 39.204 39.000 0.432 0.000 0.999 308 F HN 0.001 nan 8.300 nan 0.000 0.475 309 I N 0.281 121.146 120.570 0.492 0.000 2.163 309 I HA -0.295 3.875 4.170 0.000 0.000 0.243 309 I C 2.266 178.460 176.117 0.128 0.000 1.085 309 I CA 1.877 63.389 61.300 0.353 0.000 1.347 309 I CB -2.130 35.935 38.000 0.108 0.000 1.044 309 I HN 0.197 nan 8.210 nan 0.000 0.408 310 T N 0.616 115.200 114.554 0.051 0.000 2.622 310 T HA -0.258 4.092 4.350 0.000 0.000 0.266 310 T C 1.829 176.476 174.700 -0.088 0.000 1.047 310 T CA 1.926 64.009 62.100 -0.029 0.000 1.159 310 T CB -0.381 68.469 68.868 -0.031 0.000 0.863 310 T HN 0.434 nan 8.240 nan 0.000 0.422 311 E N 0.814 120.949 120.200 -0.108 0.000 2.204 311 E HA -0.072 4.278 4.350 0.000 0.000 0.195 311 E C 1.770 178.195 176.600 -0.292 0.000 0.990 311 E CA 0.860 57.162 56.400 -0.164 0.000 0.821 311 E CB -0.111 29.504 29.700 -0.141 0.000 0.750 311 E HN 0.290 nan 8.360 nan 0.000 0.477 312 S N -0.277 115.170 115.700 -0.421 0.000 2.607 312 S HA 0.099 4.569 4.470 0.000 0.000 0.224 312 S C 0.880 175.024 174.600 -0.760 0.000 0.969 312 S CA 0.364 58.089 58.200 -0.793 0.000 0.927 312 S CB 0.156 62.803 63.200 -0.922 0.000 0.772 312 S HN 0.294 nan 8.310 nan 0.000 0.533 313 L N 0.148 121.160 121.223 -0.351 0.000 3.521 313 L HA 0.164 4.504 4.340 0.000 0.000 0.323 313 L C 1.366 178.140 176.870 -0.159 0.000 1.268 313 L CA 0.221 54.913 54.840 -0.247 0.000 1.064 313 L CB 0.686 42.621 42.059 -0.207 0.000 1.455 313 L HN 0.300 nan 8.230 nan 0.000 0.622 314 T N -4.320 110.154 114.554 -0.134 0.000 2.969 314 T HA 0.137 4.487 4.350 0.000 0.000 0.258 314 T C 0.707 175.373 174.700 -0.056 0.000 0.962 314 T CA -0.386 61.664 62.100 -0.082 0.000 0.903 314 T CB 0.203 69.026 68.868 -0.076 0.000 1.177 314 T HN 0.173 nan 8.240 nan 0.000 0.511 315 K N 1.529 121.888 120.400 -0.069 0.000 2.230 315 K HA 0.492 4.812 4.320 0.000 0.000 0.253 315 K C -0.634 175.970 176.600 0.006 0.000 1.008 315 K CA -0.594 55.671 56.287 -0.036 0.000 0.910 315 K CB 0.413 32.882 32.500 -0.051 0.000 0.994 315 K HN 0.062 nan 8.250 nan 0.000 0.495 316 L N 0.000 121.232 121.223 0.015 0.000 2.949 316 L HA 0.000 4.340 4.340 0.000 0.000 0.249 316 L CA 0.000 54.860 54.840 0.033 0.000 0.813 316 L CB 0.000 42.072 42.059 0.021 0.000 0.961 316 L HN 0.000 nan 8.230 nan 0.000 0.502