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 2v41_1_F DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPKS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.877 174.900 -0.038 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 I N 0.681 121.254 120.570 0.005 0.000 2.692 3 I HA 0.703 4.873 4.170 -0.000 0.000 0.293 3 I C 0.057 176.226 176.117 0.085 0.000 1.200 3 I CA -0.555 60.743 61.300 -0.003 0.000 1.036 3 I CB 2.437 40.371 38.000 -0.111 0.000 1.258 3 I HN 0.911 nan 8.210 nan 0.000 0.421 4 T N 4.755 119.353 114.554 0.074 0.000 2.950 4 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 4 T C -0.105 174.665 174.700 0.116 0.000 1.035 4 T CA -0.910 61.246 62.100 0.093 0.000 1.028 4 T CB 1.407 70.311 68.868 0.060 0.000 1.109 4 T HN 0.467 nan 8.240 nan 0.000 0.514 5 L N 1.742 123.034 121.223 0.114 0.000 2.499 5 L HA 0.379 4.719 4.340 -0.000 0.000 0.273 5 L C 1.735 178.662 176.870 0.095 0.000 1.195 5 L CA 1.196 56.107 54.840 0.119 0.000 0.882 5 L CB 0.090 42.208 42.059 0.099 0.000 1.133 5 L HN 1.281 nan 8.230 nan 0.000 0.483 6 G N 2.317 111.178 108.800 0.103 0.000 2.195 6 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 6 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 6 G C 0.258 175.205 174.900 0.077 0.000 0.984 6 G CA -0.291 44.855 45.100 0.077 0.000 0.633 6 G HN 0.616 nan 8.290 nan 0.000 0.525 7 E N 0.309 120.565 120.200 0.094 0.000 2.366 7 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 7 E C 0.632 177.300 176.600 0.114 0.000 1.051 7 E CA -0.525 55.922 56.400 0.078 0.000 0.884 7 E CB 1.706 31.438 29.700 0.052 0.000 1.006 7 E HN 0.115 nan 8.360 nan 0.000 0.417 8 V N 4.004 123.979 119.914 0.101 0.000 2.540 8 V HA -0.116 4.004 4.120 -0.000 0.000 0.297 8 V C 0.166 176.387 176.094 0.211 0.000 1.024 8 V CA 0.501 62.894 62.300 0.154 0.000 1.105 8 V CB -0.436 31.472 31.823 0.143 0.000 0.938 8 V HN 0.498 nan 8.190 nan 0.000 0.482 9 F N 8.467 128.519 119.950 0.170 0.000 2.495 9 F HA 0.311 4.838 4.527 -0.000 0.000 0.365 9 F C -1.420 174.568 175.800 0.314 0.000 1.090 9 F CA -2.076 56.047 58.000 0.205 0.000 1.235 9 F CB 0.725 39.875 39.000 0.251 0.000 1.119 9 F HN 0.395 nan 8.300 nan 0.000 0.562 10 P HA -0.185 nan 4.420 nan 0.000 0.261 10 P C -0.578 176.791 177.300 0.115 0.000 1.165 10 P CA 0.368 63.457 63.100 -0.018 0.000 0.759 10 P CB 0.376 31.986 31.700 -0.150 0.000 0.772 11 N N 3.428 122.017 118.700 -0.186 0.000 3.254 11 N HA 0.041 4.781 4.740 -0.000 0.000 0.308 11 N C -0.473 174.945 175.510 -0.152 0.000 1.281 11 N CA -0.414 52.340 53.050 -0.493 0.000 1.212 11 N CB -1.156 36.867 38.487 -0.773 0.000 1.478 11 N HN 0.208 nan 8.380 nan 0.000 0.548 12 F N -0.388 119.569 119.950 0.012 0.000 2.410 12 F HA 0.472 4.999 4.527 0.000 0.000 0.334 12 F C 0.220 176.042 175.800 0.036 0.000 1.134 12 F CA -0.979 57.011 58.000 -0.016 0.000 1.227 12 F CB 0.577 39.532 39.000 -0.076 0.000 1.194 12 F HN 0.018 nan 8.300 nan 0.000 0.571 13 E N 1.628 121.981 120.200 0.256 0.000 2.151 13 E HA 0.680 5.030 4.350 -0.000 0.000 0.275 13 E C -0.909 175.848 176.600 0.262 0.000 0.936 13 E CA -0.936 55.573 56.400 0.181 0.000 0.777 13 E CB 1.661 31.416 29.700 0.093 0.000 1.108 13 E HN 0.896 nan 8.360 nan 0.000 0.401 14 A N 2.978 125.946 122.820 0.248 0.000 2.572 14 A HA 0.444 4.764 4.320 -0.000 0.000 0.295 14 A C -1.325 176.327 177.584 0.113 0.000 1.072 14 A CA -0.846 51.308 52.037 0.195 0.000 0.691 14 A CB 1.726 20.906 19.000 0.300 0.000 1.291 14 A HN 0.582 nan 8.150 nan 0.000 0.404 15 D N 0.310 120.755 120.400 0.075 0.000 2.312 15 D HA 0.664 5.304 4.640 -0.000 0.000 0.248 15 D C 0.233 176.572 176.300 0.065 0.000 1.086 15 D CA 1.035 55.073 54.000 0.063 0.000 0.948 15 D CB 1.166 41.997 40.800 0.052 0.000 1.162 15 D HN 0.898 nan 8.370 nan 0.000 0.446 16 S N -0.867 114.869 115.700 0.061 0.000 2.615 16 S HA 0.271 4.741 4.470 -0.000 0.000 0.269 16 S C 0.713 175.352 174.600 0.064 0.000 1.161 16 S CA -0.101 58.127 58.200 0.047 0.000 0.817 16 S CB 0.757 63.949 63.200 -0.013 0.000 1.131 16 S HN 0.411 nan 8.310 nan 0.000 0.467 17 T N -0.647 113.942 114.554 0.059 0.000 3.025 17 T HA -0.003 4.347 4.350 -0.000 0.000 0.270 17 T C 1.388 176.119 174.700 0.051 0.000 1.126 17 T CA 1.356 63.496 62.100 0.066 0.000 1.105 17 T CB -1.108 67.789 68.868 0.048 0.000 0.884 17 T HN 1.064 nan 8.240 nan 0.000 0.522 18 I N -2.366 118.233 120.570 0.049 0.000 3.877 18 I HA 0.689 4.859 4.170 -0.000 0.000 0.332 18 I C 0.788 176.943 176.117 0.063 0.000 1.525 18 I CA -0.467 60.870 61.300 0.063 0.000 1.146 18 I CB -0.160 37.896 38.000 0.093 0.000 1.137 18 I HN 0.344 nan 8.210 nan 0.000 0.424 19 G N 1.675 110.508 108.800 0.055 0.000 2.548 19 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.208 19 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.208 19 G C -0.826 174.106 174.900 0.054 0.000 1.308 19 G CA -0.728 44.404 45.100 0.054 0.000 0.924 19 G HN 0.364 nan 8.290 nan 0.000 0.540 20 K N 0.333 120.766 120.400 0.054 0.000 2.297 20 K HA 0.523 4.843 4.320 -0.000 0.000 0.286 20 K C 0.095 176.734 176.600 0.065 0.000 1.053 20 K CA -0.090 56.231 56.287 0.057 0.000 0.940 20 K CB 0.561 33.092 32.500 0.052 0.000 1.019 20 K HN 0.731 nan 8.250 nan 0.000 0.475 21 L N 0.041 121.303 121.223 0.066 0.000 2.388 21 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 21 L C -0.748 176.161 176.870 0.064 0.000 0.998 21 L CA -0.855 54.031 54.840 0.076 0.000 0.817 21 L CB 1.563 43.654 42.059 0.053 0.000 1.338 21 L HN 0.270 nan 8.230 nan 0.000 0.414 22 K N 1.191 121.630 120.400 0.064 0.000 2.234 22 K HA 0.266 4.586 4.320 -0.000 0.000 0.277 22 K C 0.288 176.899 176.600 0.020 0.000 1.038 22 K CA -0.646 55.653 56.287 0.019 0.000 0.888 22 K CB 0.897 33.408 32.500 0.018 0.000 1.091 22 K HN 0.687 nan 8.250 nan 0.000 0.467 23 F N 4.009 123.748 119.950 -0.352 0.000 2.091 23 F HA -0.253 4.274 4.527 0.000 0.000 0.299 23 F C 1.727 177.599 175.800 0.119 0.000 1.103 23 F CA 1.989 59.791 58.000 -0.330 0.000 1.228 23 F CB -0.088 38.350 39.000 -0.937 0.000 0.984 23 F HN 0.781 nan 8.300 nan 0.000 0.477 24 H N -1.261 117.761 119.070 -0.081 0.000 2.421 24 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 24 H C 1.669 176.930 175.328 -0.112 0.000 1.087 24 H CA 0.848 56.828 56.048 -0.113 0.000 1.330 24 H CB -0.034 29.717 29.762 -0.018 0.000 1.388 24 H HN 0.268 nan 8.280 nan 0.000 0.526 25 D N 0.263 120.711 120.400 0.081 0.000 2.097 25 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 25 D C 1.889 178.196 176.300 0.012 0.000 0.984 25 D CA 0.697 54.719 54.000 0.037 0.000 0.826 25 D CB -0.663 40.169 40.800 0.053 0.000 0.973 25 D HN 0.449 nan 8.370 nan 0.000 0.460 26 W N 1.003 122.222 121.300 -0.134 0.000 2.363 26 W HA -0.150 4.510 4.660 0.000 0.000 0.296 26 W C 1.840 178.238 176.519 -0.201 0.000 1.212 26 W CA 0.781 58.043 57.345 -0.139 0.000 1.260 26 W CB -0.223 29.168 29.460 -0.115 0.000 1.131 26 W HN -0.073 nan 8.180 nan 0.000 0.530 27 L N 0.692 121.731 121.223 -0.307 0.000 2.023 27 L HA 0.173 4.513 4.340 -0.000 0.000 0.205 27 L C 2.104 178.735 176.870 -0.399 0.000 1.073 27 L CA 2.482 57.026 54.840 -0.494 0.000 0.745 27 L CB -1.373 40.410 42.059 -0.460 0.000 0.900 27 L HN 0.348 nan 8.230 nan 0.000 0.435 28 G N -0.421 108.219 108.800 -0.267 0.000 2.512 28 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.254 28 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.254 28 G C 0.355 175.145 174.900 -0.184 0.000 1.199 28 G CA 0.321 45.301 45.100 -0.200 0.000 0.941 28 G HN 0.603 nan 8.290 nan 0.000 0.569 29 N N 0.429 119.037 118.700 -0.153 0.000 2.322 29 N HA 0.377 5.117 4.740 -0.000 0.000 0.216 29 N C 0.398 175.818 175.510 -0.150 0.000 1.144 29 N CA 1.176 54.140 53.050 -0.143 0.000 0.830 29 N CB 0.308 38.735 38.487 -0.100 0.000 1.034 29 N HN 0.732 nan 8.380 nan 0.000 0.484 30 S N -0.587 115.013 115.700 -0.166 0.000 2.549 30 S HA 0.403 4.873 4.470 -0.000 0.000 0.297 30 S C -0.746 173.799 174.600 -0.092 0.000 1.115 30 S CA -0.790 57.351 58.200 -0.099 0.000 1.059 30 S CB 0.336 63.459 63.200 -0.129 0.000 1.046 30 S HN 0.333 nan 8.310 nan 0.000 0.506 31 W N 2.031 123.300 121.300 -0.052 0.000 2.193 31 W HA 0.463 5.123 4.660 -0.000 0.000 0.338 31 W C 0.966 177.491 176.519 0.010 0.000 1.310 31 W CA 0.430 57.771 57.345 -0.007 0.000 1.243 31 W CB 0.322 29.800 29.460 0.030 0.000 1.165 31 W HN 0.774 nan 8.180 nan 0.000 0.566 32 G N 0.791 109.786 108.800 0.325 0.000 2.574 32 G HA2 0.645 4.605 3.960 -0.000 0.000 0.299 32 G HA3 0.645 4.605 3.960 -0.000 0.000 0.299 32 G C -2.078 173.014 174.900 0.320 0.000 1.298 32 G CA -0.851 44.425 45.100 0.293 0.000 0.952 32 G HN 0.262 nan 8.290 nan 0.000 0.477 33 V N 1.711 121.813 119.914 0.313 0.000 2.380 33 V HA 0.313 4.433 4.120 -0.000 0.000 0.286 33 V C -0.632 175.669 176.094 0.345 0.000 1.015 33 V CA -0.599 61.870 62.300 0.282 0.000 0.834 33 V CB 1.227 33.153 31.823 0.171 0.000 1.009 33 V HN 0.655 nan 8.190 nan 0.000 0.428 34 L N 7.823 129.238 121.223 0.321 0.000 2.261 34 L HA 0.652 4.992 4.340 -0.000 0.000 0.289 34 L C -0.549 176.528 176.870 0.344 0.000 1.059 34 L CA 0.168 55.173 54.840 0.275 0.000 0.816 34 L CB 0.277 42.450 42.059 0.191 0.000 1.191 34 L HN 0.556 nan 8.230 nan 0.000 0.431 35 F N 2.843 122.845 119.950 0.085 0.000 2.546 35 F HA 0.908 5.435 4.527 -0.000 0.000 0.320 35 F C -0.118 175.746 175.800 0.106 0.000 1.076 35 F CA -0.816 57.221 58.000 0.062 0.000 0.928 35 F CB 1.143 40.166 39.000 0.038 0.000 1.189 35 F HN 0.479 nan 8.300 nan 0.000 0.465 36 S N 1.465 117.245 115.700 0.132 0.000 2.689 36 S HA 0.816 5.286 4.470 -0.000 0.000 0.306 36 S C -1.313 173.422 174.600 0.225 0.000 1.104 36 S CA -0.487 57.761 58.200 0.080 0.000 0.973 36 S CB 1.812 65.047 63.200 0.058 0.000 1.121 36 S HN 1.271 nan 8.310 nan 0.000 0.523 37 H N -1.741 117.366 119.070 0.061 0.000 3.064 37 H HA 0.438 4.994 4.556 -0.000 0.000 0.352 37 H C -3.260 172.089 175.328 0.035 0.000 1.260 37 H CA -1.615 54.488 56.048 0.091 0.000 1.160 37 H CB 0.625 30.484 29.762 0.162 0.000 1.879 37 H HN 0.360 nan 8.280 nan 0.000 0.544 38 P HA 0.010 nan 4.420 nan 0.000 0.216 38 P C 0.202 177.423 177.300 -0.132 0.000 1.153 38 P CA 1.201 64.269 63.100 -0.053 0.000 0.844 38 P CB 0.450 32.159 31.700 0.015 0.000 0.787 39 R N -1.513 118.922 120.500 -0.107 0.000 2.692 39 R HA 0.327 4.667 4.340 -0.000 0.000 0.269 39 R C -1.418 174.714 176.300 -0.280 0.000 1.030 39 R CA -0.627 55.376 56.100 -0.162 0.000 0.882 39 R CB 0.656 30.899 30.300 -0.094 0.000 1.250 39 R HN -0.264 nan 8.270 nan 0.000 0.465 40 D N 1.874 121.996 120.400 -0.464 0.000 2.377 40 D HA 0.236 4.876 4.640 -0.000 0.000 0.245 40 D C 0.067 175.830 176.300 -0.895 0.000 1.196 40 D CA 0.302 53.538 54.000 -1.274 0.000 0.962 40 D CB 0.116 40.269 40.800 -1.079 0.000 1.127 40 D HN 0.528 nan 8.370 nan 0.000 0.471 41 F N -1.883 117.254 119.950 -1.356 0.000 3.091 41 F HA -0.230 4.297 4.527 -0.000 0.000 0.288 41 F C 0.698 176.399 175.800 -0.164 0.000 0.907 41 F CA 0.613 58.373 58.000 -0.401 0.000 1.028 41 F CB -2.549 36.353 39.000 -0.163 0.000 1.022 41 F HN 0.229 nan 8.300 nan 0.000 0.665 42 T N -2.713 111.801 114.554 -0.067 0.000 2.885 42 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 42 T C -1.264 173.540 174.700 0.173 0.000 1.019 42 T CA -1.875 60.266 62.100 0.067 0.000 1.010 42 T CB 3.095 71.978 68.868 0.025 0.000 1.022 42 T HN -0.199 nan 8.240 nan 0.000 0.466 43 P HA -0.102 nan 4.420 nan 0.000 0.213 43 P C 1.771 179.173 177.300 0.169 0.000 1.170 43 P CA 0.780 63.976 63.100 0.160 0.000 0.898 43 P CB -0.212 31.558 31.700 0.116 0.000 0.787 44 V N 0.458 120.463 119.914 0.151 0.000 2.343 44 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 44 V C 2.670 178.887 176.094 0.206 0.000 1.051 44 V CA 2.360 64.756 62.300 0.160 0.000 1.036 44 V CB -1.619 30.289 31.823 0.142 0.000 0.654 44 V HN 0.148 nan 8.190 nan 0.000 0.451 45 S N 0.136 115.978 115.700 0.236 0.000 2.387 45 S HA -0.234 4.236 4.470 -0.000 0.000 0.230 45 S C 2.042 176.873 174.600 0.385 0.000 1.035 45 S CA 2.106 60.489 58.200 0.305 0.000 1.014 45 S CB -0.493 62.870 63.200 0.271 0.000 0.836 45 S HN 0.748 nan 8.310 nan 0.000 0.466 46 T N 1.820 116.627 114.554 0.422 0.000 2.857 46 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 46 T C 2.381 177.136 174.700 0.092 0.000 1.048 46 T CA 1.634 63.889 62.100 0.259 0.000 1.139 46 T CB -0.829 68.219 68.868 0.301 0.000 0.874 46 T HN 0.758 nan 8.240 nan 0.000 0.455 47 T N 0.853 115.482 114.554 0.125 0.000 2.867 47 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 47 T C 1.745 176.495 174.700 0.085 0.000 1.057 47 T CA 1.046 63.200 62.100 0.090 0.000 1.136 47 T CB -0.271 68.662 68.868 0.108 0.000 0.874 47 T HN 0.437 nan 8.240 nan 0.000 0.466 48 E N 0.517 120.799 120.200 0.137 0.000 2.028 48 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 48 E C 2.003 178.547 176.600 -0.094 0.000 0.984 48 E CA 0.802 57.298 56.400 0.161 0.000 0.800 48 E CB -0.137 29.768 29.700 0.341 0.000 0.758 48 E HN 0.312 nan 8.360 nan 0.000 0.448 49 L N 0.249 121.470 121.223 -0.002 0.000 2.291 49 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 49 L C 2.218 179.065 176.870 -0.039 0.000 1.120 49 L CA 1.297 56.139 54.840 0.004 0.000 0.799 49 L CB -0.629 41.424 42.059 -0.010 0.000 0.925 49 L HN 0.142 nan 8.230 nan 0.000 0.446 50 G N -1.074 107.670 108.800 -0.092 0.000 2.394 50 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 50 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 50 G C 1.810 176.658 174.900 -0.086 0.000 1.165 50 G CA 0.545 45.592 45.100 -0.089 0.000 0.784 50 G HN 0.210 nan 8.290 nan 0.000 0.535 51 R N 0.467 120.892 120.500 -0.125 0.000 2.081 51 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 51 R C 2.574 178.726 176.300 -0.247 0.000 1.131 51 R CA 1.463 57.468 56.100 -0.158 0.000 0.960 51 R CB -1.003 29.201 30.300 -0.160 0.000 0.856 51 R HN 0.203 nan 8.270 nan 0.000 0.436 52 V N 0.825 120.472 119.914 -0.444 0.000 2.469 52 V HA -0.239 3.881 4.120 -0.000 0.000 0.251 52 V C 2.252 178.330 176.094 -0.026 0.000 1.064 52 V CA 1.885 63.933 62.300 -0.420 0.000 1.066 52 V CB -0.462 30.880 31.823 -0.802 0.000 0.667 52 V HN 0.313 nan 8.190 nan 0.000 0.461 53 I N -0.469 120.144 120.570 0.072 0.000 2.202 53 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 53 I C 2.686 178.819 176.117 0.027 0.000 1.091 53 I CA 1.434 62.777 61.300 0.072 0.000 1.368 53 I CB -0.489 37.497 38.000 -0.024 0.000 1.058 53 I HN 0.339 nan 8.210 nan 0.000 0.410 54 Q N 0.623 120.420 119.800 -0.005 0.000 2.152 54 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 54 Q C 2.011 178.024 176.000 0.022 0.000 0.985 54 Q CA 1.397 57.199 55.803 -0.002 0.000 0.863 54 Q CB -0.130 28.599 28.738 -0.015 0.000 0.904 54 Q HN 0.545 nan 8.270 nan 0.000 0.422 55 L N 0.718 121.968 121.223 0.046 0.000 2.611 55 L HA -0.020 4.320 4.340 -0.000 0.000 0.229 55 L C 1.837 178.850 176.870 0.238 0.000 1.137 55 L CA -0.054 54.851 54.840 0.107 0.000 0.901 55 L CB -0.100 42.055 42.059 0.160 0.000 1.098 55 L HN 0.255 nan 8.230 nan 0.000 0.456 56 E N 0.260 120.574 120.200 0.191 0.000 2.072 56 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 56 E C 2.166 178.874 176.600 0.180 0.000 0.985 56 E CA 1.195 57.733 56.400 0.229 0.000 0.801 56 E CB -0.712 29.083 29.700 0.158 0.000 0.750 56 E HN 0.209 nan 8.360 nan 0.000 0.452 57 G N 1.110 109.969 108.800 0.099 0.000 2.606 57 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.221 57 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.221 57 G C 1.018 175.943 174.900 0.042 0.000 1.152 57 G CA 1.548 46.681 45.100 0.055 0.000 0.765 57 G HN 0.373 nan 8.290 nan 0.000 0.595 58 D N -0.078 120.332 120.400 0.018 0.000 2.144 58 D HA -0.018 4.622 4.640 -0.000 0.000 0.200 58 D C 2.130 178.332 176.300 -0.164 0.000 0.978 58 D CA 0.683 54.622 54.000 -0.102 0.000 0.833 58 D CB -0.284 40.401 40.800 -0.192 0.000 0.961 58 D HN 0.421 nan 8.370 nan 0.000 0.470 59 F N 0.947 120.881 119.950 -0.026 0.000 2.163 59 F HA 0.008 4.535 4.527 -0.000 0.000 0.297 59 F C 2.303 178.095 175.800 -0.014 0.000 1.094 59 F CA 0.789 58.775 58.000 -0.023 0.000 1.290 59 F CB -0.104 38.892 39.000 -0.007 0.000 1.017 59 F HN -0.199 nan 8.300 nan 0.000 0.483 60 K N 0.774 121.280 120.400 0.177 0.000 2.103 60 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 60 K C 1.749 178.376 176.600 0.044 0.000 1.048 60 K CA 1.300 57.647 56.287 0.099 0.000 0.930 60 K CB -0.106 32.443 32.500 0.080 0.000 0.716 60 K HN 0.252 nan 8.250 nan 0.000 0.444 61 K N -0.161 120.247 120.400 0.013 0.000 2.365 61 K HA -0.074 4.246 4.320 -0.000 0.000 0.199 61 K C 1.611 178.194 176.600 -0.029 0.000 1.045 61 K CA 0.721 57.000 56.287 -0.013 0.000 0.962 61 K CB 0.121 32.601 32.500 -0.034 0.000 0.759 61 K HN 0.084 nan 8.250 nan 0.000 0.469 62 R N -0.349 120.126 120.500 -0.041 0.000 2.362 62 R HA 0.087 4.427 4.340 -0.000 0.000 0.227 62 R C 0.658 176.932 176.300 -0.043 0.000 0.905 62 R CA 0.380 56.432 56.100 -0.080 0.000 1.067 62 R CB 0.780 30.988 30.300 -0.154 0.000 1.078 62 R HN 0.224 nan 8.270 nan 0.000 0.516 63 G N 1.208 110.025 108.800 0.027 0.000 2.221 63 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.265 63 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.265 63 G C -0.121 174.861 174.900 0.135 0.000 1.041 63 G CA 0.042 45.188 45.100 0.078 0.000 0.807 63 G HN 0.143 nan 8.290 nan 0.000 0.502 64 V N 0.563 120.563 119.914 0.143 0.000 2.350 64 V HA 0.352 4.472 4.120 -0.000 0.000 0.276 64 V C 0.718 176.924 176.094 0.186 0.000 1.028 64 V CA -0.602 61.829 62.300 0.219 0.000 0.860 64 V CB 1.463 33.462 31.823 0.294 0.000 0.990 64 V HN 0.336 nan 8.190 nan 0.000 0.453 65 K N 5.252 125.739 120.400 0.145 0.000 2.276 65 K HA 0.549 4.869 4.320 -0.000 0.000 0.283 65 K C -0.857 175.908 176.600 0.276 0.000 1.044 65 K CA -0.280 56.077 56.287 0.116 0.000 0.944 65 K CB 1.032 33.440 32.500 -0.152 0.000 1.012 65 K HN 0.513 nan 8.250 nan 0.000 0.472 66 L N 4.873 126.267 121.223 0.284 0.000 2.295 66 L HA 0.564 4.904 4.340 -0.000 0.000 0.285 66 L C -0.378 176.711 176.870 0.364 0.000 1.035 66 L CA -0.683 54.293 54.840 0.225 0.000 0.806 66 L CB 1.062 43.102 42.059 -0.032 0.000 1.214 66 L HN 0.579 nan 8.230 nan 0.000 0.426 67 I N 2.444 123.147 120.570 0.221 0.000 2.607 67 I HA 0.694 4.864 4.170 -0.000 0.000 0.290 67 I C -0.557 175.342 176.117 -0.364 0.000 1.129 67 I CA -0.205 61.077 61.300 -0.031 0.000 1.042 67 I CB 1.706 39.571 38.000 -0.226 0.000 1.242 67 I HN 0.696 nan 8.210 nan 0.000 0.421 68 A N 7.217 129.740 122.820 -0.496 0.000 2.256 68 A HA 0.935 5.255 4.320 -0.000 0.000 0.318 68 A C -1.325 176.046 177.584 -0.356 0.000 1.103 68 A CA -0.645 50.920 52.037 -0.786 0.000 0.860 68 A CB 1.415 20.021 19.000 -0.656 0.000 1.182 68 A HN 0.853 nan 8.150 nan 0.000 0.501 69 L N 0.408 121.483 121.223 -0.247 0.000 2.666 69 L HA 0.574 4.914 4.340 -0.000 0.000 0.259 69 L C -0.582 176.157 176.870 -0.218 0.000 0.919 69 L CA -0.100 54.631 54.840 -0.182 0.000 0.927 69 L CB 1.844 43.808 42.059 -0.159 0.000 1.423 69 L HN 1.084 nan 8.230 nan 0.000 0.426 70 S N 1.595 117.177 115.700 -0.197 0.000 2.697 70 S HA 0.445 4.915 4.470 -0.000 0.000 0.289 70 S C 0.279 174.840 174.600 -0.064 0.000 1.149 70 S CA -0.618 57.417 58.200 -0.274 0.000 0.850 70 S CB 1.561 64.438 63.200 -0.538 0.000 1.151 70 S HN 0.727 nan 8.310 nan 0.000 0.491 71 C N 1.433 120.673 119.300 -0.100 0.000 2.546 71 C HA 0.221 4.681 4.460 -0.000 0.000 0.275 71 C C 0.773 175.716 174.990 -0.078 0.000 1.393 71 C CA -0.431 58.544 59.018 -0.071 0.000 1.703 71 C CB -2.091 25.602 27.740 -0.078 0.000 1.710 71 C HN 0.678 nan 8.230 nan 0.000 0.581 72 D N 2.408 122.740 120.400 -0.113 0.000 2.384 72 D HA 0.082 4.722 4.640 -0.000 0.000 0.244 72 D C 0.137 176.244 176.300 -0.321 0.000 1.251 72 D CA 0.359 54.223 54.000 -0.226 0.000 0.961 72 D CB 0.529 41.134 40.800 -0.324 0.000 1.116 72 D HN 0.435 nan 8.370 nan 0.000 0.484 73 N N -1.183 117.349 118.700 -0.280 0.000 2.445 73 N HA -0.003 4.737 4.740 -0.000 0.000 0.264 73 N C 0.826 176.182 175.510 -0.257 0.000 1.227 73 N CA -0.574 52.361 53.050 -0.191 0.000 0.963 73 N CB 0.555 38.993 38.487 -0.082 0.000 1.188 73 N HN 0.072 nan 8.380 nan 0.000 0.491 74 V N 0.221 120.107 119.914 -0.046 0.000 2.407 74 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 74 V C 2.414 178.548 176.094 0.066 0.000 1.055 74 V CA 2.374 64.722 62.300 0.079 0.000 1.049 74 V CB -1.422 30.461 31.823 0.099 0.000 0.662 74 V HN 0.867 nan 8.190 nan 0.000 0.455 75 A N -0.010 122.830 122.820 0.033 0.000 1.883 75 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 75 A C 1.987 179.633 177.584 0.103 0.000 1.186 75 A CA 2.354 54.429 52.037 0.062 0.000 0.624 75 A CB -0.698 18.329 19.000 0.046 0.000 0.822 75 A HN 0.535 nan 8.150 nan 0.000 0.444 76 D N -1.292 119.147 120.400 0.065 0.000 2.117 76 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 76 D C 1.706 178.106 176.300 0.167 0.000 0.982 76 D CA 1.373 55.475 54.000 0.170 0.000 0.828 76 D CB -0.437 40.434 40.800 0.118 0.000 0.967 76 D HN 0.749 nan 8.370 nan 0.000 0.464 77 H N 0.133 119.293 119.070 0.151 0.000 2.352 77 H HA -0.033 4.523 4.556 -0.000 0.000 0.299 77 H C 1.878 177.285 175.328 0.132 0.000 1.097 77 H CA 1.054 57.211 56.048 0.181 0.000 1.311 77 H CB 0.263 30.111 29.762 0.144 0.000 1.377 77 H HN 0.042 nan 8.280 nan 0.000 0.504 78 K N 0.325 120.858 120.400 0.223 0.000 2.148 78 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 78 K C 2.127 178.800 176.600 0.121 0.000 1.050 78 K CA 1.171 57.534 56.287 0.127 0.000 0.942 78 K CB 0.132 32.694 32.500 0.103 0.000 0.724 78 K HN 0.384 nan 8.250 nan 0.000 0.446 79 E N 0.090 120.406 120.200 0.193 0.000 2.028 79 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 79 E C 1.743 178.495 176.600 0.254 0.000 0.984 79 E CA 0.776 57.325 56.400 0.247 0.000 0.800 79 E CB -0.112 29.816 29.700 0.380 0.000 0.758 79 E HN 0.369 nan 8.360 nan 0.000 0.448 80 W N 1.534 122.787 121.300 -0.077 0.000 2.421 80 W HA -0.079 4.582 4.660 0.000 0.000 0.270 80 W C 2.125 178.544 176.519 -0.166 0.000 1.233 80 W CA 1.384 58.503 57.345 -0.376 0.000 1.226 80 W CB -0.284 28.589 29.460 -0.979 0.000 1.121 80 W HN 0.009 nan 8.180 nan 0.000 0.579 81 S N 0.386 115.969 115.700 -0.196 0.000 2.382 81 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 81 S C 1.617 176.040 174.600 -0.295 0.000 1.027 81 S CA 1.556 59.551 58.200 -0.341 0.000 0.991 81 S CB -0.278 62.811 63.200 -0.185 0.000 0.823 81 S HN 0.229 nan 8.310 nan 0.000 0.469 82 E N 1.693 121.804 120.200 -0.148 0.000 2.097 82 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 82 E C 1.641 178.168 176.600 -0.121 0.000 1.000 82 E CA 1.172 57.514 56.400 -0.096 0.000 0.804 82 E CB -0.616 29.077 29.700 -0.012 0.000 0.740 82 E HN 0.482 nan 8.360 nan 0.000 0.454 83 D N 0.147 120.464 120.400 -0.138 0.000 2.117 83 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 83 D C 2.185 178.340 176.300 -0.242 0.000 0.982 83 D CA 0.736 54.665 54.000 -0.119 0.000 0.828 83 D CB -0.377 40.423 40.800 0.000 0.000 0.967 83 D HN 0.022 nan 8.370 nan 0.000 0.464 84 V N 1.338 120.951 119.914 -0.501 0.000 2.233 84 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 84 V C 2.333 178.262 176.094 -0.274 0.000 1.050 84 V CA 1.758 63.770 62.300 -0.480 0.000 1.010 84 V CB -0.504 30.869 31.823 -0.749 0.000 0.637 84 V HN 0.171 nan 8.190 nan 0.000 0.444 85 K N -0.635 119.614 120.400 -0.252 0.000 2.034 85 K HA -0.312 4.008 4.320 -0.000 0.000 0.214 85 K C 2.321 178.855 176.600 -0.111 0.000 1.051 85 K CA 2.065 58.253 56.287 -0.165 0.000 0.931 85 K CB -0.855 31.560 32.500 -0.143 0.000 0.715 85 K HN 0.579 nan 8.250 nan 0.000 0.446 86 C N 1.359 120.602 119.300 -0.096 0.000 2.393 86 C HA -0.134 4.326 4.460 -0.000 0.000 0.276 86 C C 2.457 177.420 174.990 -0.046 0.000 1.215 86 C CA 0.714 59.699 59.018 -0.056 0.000 1.743 86 C CB -0.989 26.729 27.740 -0.036 0.000 2.044 86 C HN 0.504 nan 8.230 nan 0.000 0.464 87 L N 1.328 122.519 121.223 -0.053 0.000 2.131 87 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 87 L C 2.674 179.524 176.870 -0.034 0.000 1.092 87 L CA 2.307 57.128 54.840 -0.031 0.000 0.759 87 L CB -0.582 41.462 42.059 -0.025 0.000 0.903 87 L HN 0.684 nan 8.230 nan 0.000 0.435 88 S N -0.985 114.682 115.700 -0.055 0.000 2.481 88 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 88 S C 1.610 176.189 174.600 -0.035 0.000 0.996 88 S CA 0.703 58.873 58.200 -0.049 0.000 0.942 88 S CB -0.202 62.958 63.200 -0.068 0.000 0.768 88 S HN 0.639 nan 8.310 nan 0.000 0.520 89 G N 0.058 108.838 108.800 -0.033 0.000 2.168 89 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 89 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 89 G C 0.048 174.932 174.900 -0.027 0.000 0.977 89 G CA 0.264 45.349 45.100 -0.025 0.000 0.659 89 G HN 0.835 nan 8.290 nan 0.000 0.533 90 V N 2.557 122.448 119.914 -0.037 0.000 2.313 90 V HA 0.389 4.509 4.120 -0.000 0.000 0.278 90 V C 0.160 176.227 176.094 -0.045 0.000 1.017 90 V CA -1.254 61.024 62.300 -0.036 0.000 0.823 90 V CB 1.534 33.335 31.823 -0.037 0.000 1.010 90 V HN 0.251 nan 8.190 nan 0.000 0.443 91 K N 3.674 124.053 120.400 -0.035 0.000 2.298 91 K HA 0.723 5.043 4.320 -0.000 0.000 0.280 91 K C 0.452 177.029 176.600 -0.038 0.000 1.032 91 K CA 0.077 56.343 56.287 -0.036 0.000 0.958 91 K CB 1.274 33.758 32.500 -0.026 0.000 0.978 91 K HN 0.982 nan 8.250 nan 0.000 0.472 92 G N 2.015 110.788 108.800 -0.045 0.000 2.353 92 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.308 92 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.308 92 G C -1.625 173.238 174.900 -0.061 0.000 1.418 92 G CA -0.982 44.092 45.100 -0.045 0.000 0.966 92 G HN 0.404 nan 8.290 nan 0.000 0.638 93 D N 0.306 120.673 120.400 -0.055 0.000 2.361 93 D HA 0.402 5.042 4.640 -0.000 0.000 0.239 93 D C 1.155 177.388 176.300 -0.111 0.000 1.200 93 D CA -0.074 53.885 54.000 -0.068 0.000 0.915 93 D CB 0.329 41.103 40.800 -0.043 0.000 1.170 93 D HN 0.233 nan 8.370 nan 0.000 0.444 94 M N 2.139 121.650 119.600 -0.149 0.000 2.269 94 M HA 0.056 4.536 4.480 -0.000 0.000 0.350 94 M C -1.434 174.742 176.300 -0.206 0.000 1.429 94 M CA -1.203 53.941 55.300 -0.261 0.000 1.063 94 M CB 0.184 32.609 32.600 -0.292 0.000 1.841 94 M HN 0.204 nan 8.290 nan 0.000 0.455 95 P HA 0.101 nan 4.420 nan 0.000 0.261 95 P C -1.198 176.151 177.300 0.082 0.000 1.268 95 P CA 0.505 63.574 63.100 -0.053 0.000 0.833 95 P CB 0.029 31.735 31.700 0.009 0.000 1.231 96 Y N -2.211 118.115 120.300 0.044 0.000 2.524 96 Y HA 0.801 5.351 4.550 0.000 0.000 0.347 96 Y C -3.029 172.892 175.900 0.035 0.000 1.005 96 Y CA -3.892 54.257 58.100 0.081 0.000 1.025 96 Y CB -0.212 38.304 38.460 0.094 0.000 1.275 96 Y HN -0.333 nan 8.280 nan 0.000 0.460 97 P HA 0.346 nan 4.420 nan 0.000 0.274 97 P C -0.818 176.497 177.300 0.025 0.000 1.231 97 P CA -0.076 63.061 63.100 0.062 0.000 0.790 97 P CB 1.035 32.715 31.700 -0.033 0.000 0.951 98 I N 2.239 122.771 120.570 -0.064 0.000 2.406 98 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 98 I C 0.226 176.220 176.117 -0.206 0.000 0.999 98 I CA -0.832 60.344 61.300 -0.207 0.000 1.124 98 I CB 1.265 39.042 38.000 -0.372 0.000 1.289 98 I HN 0.132 nan 8.210 nan 0.000 0.441 99 I N 5.110 125.570 120.570 -0.183 0.000 2.474 99 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 99 I C 0.672 176.827 176.117 0.064 0.000 1.048 99 I CA -0.158 61.107 61.300 -0.059 0.000 1.383 99 I CB 1.277 39.238 38.000 -0.066 0.000 1.412 99 I HN 0.630 nan 8.210 nan 0.000 0.531 100 A N 4.418 127.335 122.820 0.161 0.000 2.366 100 A HA 0.220 4.540 4.320 -0.000 0.000 0.322 100 A C -0.143 177.462 177.584 0.035 0.000 1.397 100 A CA -0.367 51.780 52.037 0.183 0.000 0.984 100 A CB -0.115 18.958 19.000 0.123 0.000 1.149 100 A HN 0.712 nan 8.150 nan 0.000 0.540 101 D N 2.648 123.042 120.400 -0.010 0.000 2.741 101 D HA 0.129 4.769 4.640 -0.000 0.000 0.233 101 D C 0.995 177.259 176.300 -0.061 0.000 1.160 101 D CA 0.063 54.019 54.000 -0.073 0.000 1.003 101 D CB 0.216 40.942 40.800 -0.124 0.000 1.064 101 D HN 0.625 nan 8.370 nan 0.000 0.503 102 E N -0.321 119.853 120.200 -0.043 0.000 2.152 102 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 102 E C 1.580 178.153 176.600 -0.045 0.000 0.983 102 E CA 1.126 57.500 56.400 -0.043 0.000 0.818 102 E CB 0.069 29.749 29.700 -0.034 0.000 0.758 102 E HN 0.498 nan 8.360 nan 0.000 0.467 103 T N -1.451 113.074 114.554 -0.047 0.000 3.160 103 T HA 0.062 4.412 4.350 -0.000 0.000 0.257 103 T C 0.832 175.498 174.700 -0.057 0.000 1.147 103 T CA 0.056 62.127 62.100 -0.047 0.000 1.064 103 T CB 0.062 68.904 68.868 -0.043 0.000 0.949 103 T HN -0.023 nan 8.240 nan 0.000 0.526 104 R N 0.426 120.885 120.500 -0.069 0.000 4.000 104 R HA -0.186 4.154 4.340 -0.000 0.000 0.348 104 R C 1.051 177.296 176.300 -0.091 0.000 1.204 104 R CA 1.172 57.226 56.100 -0.076 0.000 0.987 104 R CB -2.370 27.895 30.300 -0.059 0.000 1.446 104 R HN 0.650 nan 8.270 nan 0.000 0.555 105 E N -0.092 120.046 120.200 -0.103 0.000 2.077 105 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 105 E C 1.519 178.020 176.600 -0.165 0.000 0.989 105 E CA 1.575 57.905 56.400 -0.115 0.000 0.800 105 E CB -0.083 29.555 29.700 -0.103 0.000 0.746 105 E HN 0.421 nan 8.360 nan 0.000 0.452 106 L N 0.156 121.244 121.223 -0.226 0.000 2.131 106 L HA -0.043 4.297 4.340 -0.000 0.000 0.206 106 L C 2.537 179.285 176.870 -0.202 0.000 1.087 106 L CA 0.585 55.241 54.840 -0.306 0.000 0.767 106 L CB -0.344 41.427 42.059 -0.480 0.000 0.917 106 L HN 0.124 nan 8.230 nan 0.000 0.441 107 A N -0.271 122.464 122.820 -0.140 0.000 1.908 107 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 107 A C 2.351 179.897 177.584 -0.063 0.000 1.181 107 A CA 2.016 54.007 52.037 -0.078 0.000 0.627 107 A CB -0.744 18.218 19.000 -0.065 0.000 0.818 107 A HN 0.194 nan 8.150 nan 0.000 0.445 108 V N -0.334 119.532 119.914 -0.080 0.000 2.302 108 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 108 V C 2.520 178.566 176.094 -0.080 0.000 1.036 108 V CA 2.232 64.493 62.300 -0.064 0.000 1.020 108 V CB -0.497 31.289 31.823 -0.061 0.000 0.657 108 V HN 0.704 nan 8.190 nan 0.000 0.453 109 K N -0.004 120.325 120.400 -0.119 0.000 2.032 109 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 109 K C 1.845 178.338 176.600 -0.180 0.000 1.048 109 K CA 1.732 57.928 56.287 -0.152 0.000 0.927 109 K CB -0.214 32.167 32.500 -0.198 0.000 0.712 109 K HN 0.385 nan 8.250 nan 0.000 0.441 110 L N -0.056 121.045 121.223 -0.204 0.000 2.599 110 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 110 L C 1.074 177.956 176.870 0.021 0.000 1.141 110 L CA 0.512 55.230 54.840 -0.202 0.000 0.877 110 L CB -0.285 41.592 42.059 -0.303 0.000 1.009 110 L HN 0.642 nan 8.230 nan 0.000 0.447 111 G N 1.675 110.482 108.800 0.011 0.000 2.179 111 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.257 111 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.257 111 G C 0.675 175.636 174.900 0.100 0.000 1.010 111 G CA 0.712 45.846 45.100 0.057 0.000 0.736 111 G HN 0.591 nan 8.290 nan 0.000 0.513 112 M N -1.119 118.545 119.600 0.107 0.000 2.655 112 M HA 0.610 5.090 4.480 -0.000 0.000 0.311 112 M C 0.148 176.480 176.300 0.053 0.000 1.229 112 M CA -0.481 54.888 55.300 0.115 0.000 0.972 112 M CB 0.604 33.319 32.600 0.191 0.000 1.366 112 M HN -0.105 nan 8.290 nan 0.000 0.500 113 V N 1.680 121.612 119.914 0.029 0.000 2.637 113 V HA 0.078 4.198 4.120 -0.000 0.000 0.296 113 V C 0.367 176.472 176.094 0.018 0.000 1.046 113 V CA -0.015 62.291 62.300 0.011 0.000 1.066 113 V CB 0.877 32.699 31.823 -0.002 0.000 0.968 113 V HN 0.423 nan 8.190 nan 0.000 0.483 114 D N 6.353 126.760 120.400 0.012 0.000 2.304 114 D HA 0.210 4.850 4.640 -0.000 0.000 0.250 114 D C -1.405 174.901 176.300 0.011 0.000 1.107 114 D CA -1.408 52.602 54.000 0.017 0.000 0.885 114 D CB 2.331 43.141 40.800 0.017 0.000 1.192 114 D HN 0.313 nan 8.370 nan 0.000 0.436 115 P HA -0.008 nan 4.420 nan 0.000 0.221 115 P C 0.403 177.706 177.300 0.005 0.000 1.155 115 P CA 0.708 63.812 63.100 0.008 0.000 0.812 115 P CB 0.765 32.470 31.700 0.009 0.000 0.801 116 D N -0.632 119.772 120.400 0.007 0.000 2.324 116 D HA 0.022 4.662 4.640 -0.000 0.000 0.212 116 D C 0.415 176.718 176.300 0.004 0.000 0.984 116 D CA 0.761 54.764 54.000 0.005 0.000 0.885 116 D CB 0.280 41.085 40.800 0.008 0.000 0.996 116 D HN 0.141 nan 8.370 nan 0.000 0.505 117 E N 1.718 121.921 120.200 0.005 0.000 2.055 117 E HA 0.363 4.713 4.350 -0.000 0.000 0.274 117 E C -0.080 176.517 176.600 -0.006 0.000 0.949 117 E CA -0.088 56.313 56.400 0.002 0.000 0.775 117 E CB 1.649 31.354 29.700 0.007 0.000 1.097 117 E HN 0.097 nan 8.360 nan 0.000 0.404 118 R N 0.181 120.676 120.500 -0.009 0.000 2.892 118 R HA 0.418 4.758 4.340 -0.000 0.000 0.265 118 R C 0.750 177.040 176.300 -0.017 0.000 1.025 118 R CA -0.660 55.432 56.100 -0.014 0.000 0.982 118 R CB 1.357 31.650 30.300 -0.012 0.000 1.185 118 R HN 0.506 nan 8.270 nan 0.000 0.484 119 T N -1.783 112.758 114.554 -0.022 0.000 2.715 119 T HA 0.010 4.360 4.350 -0.000 0.000 0.320 119 T C 1.282 175.970 174.700 -0.019 0.000 1.046 119 T CA 0.197 62.284 62.100 -0.023 0.000 0.983 119 T CB 0.574 69.426 68.868 -0.028 0.000 1.183 119 T HN 0.601 nan 8.240 nan 0.000 0.522 120 S N -0.928 114.760 115.700 -0.019 0.000 2.388 120 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 120 S C 2.215 176.805 174.600 -0.016 0.000 1.034 120 S CA 1.001 59.191 58.200 -0.017 0.000 0.963 120 S CB -1.405 61.785 63.200 -0.018 0.000 0.827 120 S HN 0.890 nan 8.310 nan 0.000 0.481 121 T N 1.085 115.628 114.554 -0.018 0.000 2.996 121 T HA 0.116 4.466 4.350 -0.000 0.000 0.271 121 T C 1.394 176.084 174.700 -0.017 0.000 1.126 121 T CA 1.591 63.680 62.100 -0.017 0.000 1.103 121 T CB -1.178 67.678 68.868 -0.019 0.000 0.870 121 T HN 1.107 nan 8.240 nan 0.000 0.528 122 G N 0.575 109.365 108.800 -0.017 0.000 2.141 122 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 122 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 122 G C 0.136 175.026 174.900 -0.018 0.000 0.982 122 G CA 0.148 45.239 45.100 -0.016 0.000 0.662 122 G HN 0.511 nan 8.290 nan 0.000 0.527 123 M N 1.007 120.594 119.600 -0.021 0.000 2.248 123 M HA 0.234 4.714 4.480 -0.000 0.000 0.337 123 M C -1.797 174.487 176.300 -0.026 0.000 1.121 123 M CA -1.120 54.165 55.300 -0.025 0.000 1.155 123 M CB 0.033 32.615 32.600 -0.029 0.000 1.514 123 M HN -0.010 nan 8.290 nan 0.000 0.452 124 P HA 0.385 nan 4.420 nan 0.000 0.272 124 P C -1.058 176.221 177.300 -0.034 0.000 1.223 124 P CA -0.119 62.965 63.100 -0.027 0.000 0.784 124 P CB 0.620 32.304 31.700 -0.027 0.000 0.923 125 L N 0.178 121.383 121.223 -0.031 0.000 2.393 125 L HA 0.482 4.821 4.340 -0.000 0.000 0.260 125 L C 0.878 177.728 176.870 -0.033 0.000 1.002 125 L CA -0.891 53.924 54.840 -0.042 0.000 0.818 125 L CB 2.309 44.343 42.059 -0.042 0.000 1.369 125 L HN 0.367 nan 8.230 nan 0.000 0.412 126 T N -2.034 112.491 114.554 -0.048 0.000 2.754 126 T HA 0.364 4.714 4.350 -0.000 0.000 0.286 126 T C 0.416 175.117 174.700 0.002 0.000 0.997 126 T CA -0.605 61.482 62.100 -0.022 0.000 0.982 126 T CB 1.245 70.094 68.868 -0.033 0.000 1.027 126 T HN 0.807 nan 8.240 nan 0.000 0.529 127 C N 0.312 119.632 119.300 0.033 0.000 2.621 127 C HA 0.668 5.128 4.460 -0.000 0.000 0.391 127 C C 0.676 175.715 174.990 0.081 0.000 2.609 127 C CA -1.371 57.681 59.018 0.057 0.000 1.817 127 C CB -0.066 27.711 27.740 0.062 0.000 2.368 127 C HN 0.929 nan 8.230 nan 0.000 0.422 128 R N 1.266 121.829 120.500 0.106 0.000 3.235 128 R HA 0.524 4.864 4.340 -0.000 0.000 0.232 128 R C -0.041 176.270 176.300 0.018 0.000 1.475 128 R CA 0.168 56.335 56.100 0.111 0.000 1.405 128 R CB 0.058 30.448 30.300 0.150 0.000 1.266 128 R HN 0.805 nan 8.270 nan 0.000 0.650 129 A N 1.571 124.387 122.820 -0.007 0.000 2.304 129 A HA 0.582 4.902 4.320 -0.000 0.000 0.301 129 A C -0.169 177.258 177.584 -0.261 0.000 1.132 129 A CA -0.480 51.444 52.037 -0.188 0.000 0.819 129 A CB 1.110 20.018 19.000 -0.154 0.000 1.094 129 A HN 0.313 nan 8.150 nan 0.000 0.492 130 V N 1.822 121.427 119.914 -0.516 0.000 2.623 130 V HA 0.520 4.640 4.120 -0.000 0.000 0.304 130 V C -1.419 174.356 176.094 -0.532 0.000 1.054 130 V CA -0.255 61.846 62.300 -0.332 0.000 0.882 130 V CB 1.144 32.847 31.823 -0.200 0.000 1.002 130 V HN 0.705 nan 8.190 nan 0.000 0.424 131 F N 4.429 124.447 119.950 0.113 0.000 2.493 131 F HA 0.660 5.187 4.527 -0.000 0.000 0.329 131 F C 0.007 175.852 175.800 0.075 0.000 1.126 131 F CA -0.708 57.352 58.000 0.100 0.000 0.937 131 F CB 1.716 40.768 39.000 0.086 0.000 1.146 131 F HN 0.240 nan 8.300 nan 0.000 0.442 132 I N 5.142 125.872 120.570 0.267 0.000 2.339 132 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 132 I C -0.707 175.570 176.117 0.267 0.000 0.994 132 I CA -0.565 60.897 61.300 0.271 0.000 1.191 132 I CB 1.358 39.521 38.000 0.271 0.000 1.343 132 I HN 0.429 nan 8.210 nan 0.000 0.458 133 I N 5.013 125.722 120.570 0.231 0.000 2.433 133 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 133 I C 0.785 176.889 176.117 -0.022 0.000 1.001 133 I CA -0.264 61.089 61.300 0.088 0.000 1.119 133 I CB 1.848 39.844 38.000 -0.006 0.000 1.289 133 I HN 0.572 nan 8.210 nan 0.000 0.438 134 G N 4.663 113.275 108.800 -0.313 0.000 2.528 134 G HA2 0.369 4.329 3.960 -0.000 0.000 0.289 134 G HA3 0.369 4.329 3.960 -0.000 0.000 0.289 134 G C -2.022 172.465 174.900 -0.689 0.000 1.192 134 G CA -1.265 43.255 45.100 -0.966 0.000 0.921 134 G HN 0.409 nan 8.290 nan 0.000 0.512 135 P HA -0.118 nan 4.420 nan 0.000 0.218 135 P C 1.096 178.205 177.300 -0.317 0.000 1.146 135 P CA 1.536 64.359 63.100 -0.463 0.000 0.813 135 P CB 0.151 31.603 31.700 -0.414 0.000 0.778 136 D N -1.575 118.643 120.400 -0.304 0.000 2.363 136 D HA -0.086 4.554 4.640 -0.000 0.000 0.226 136 D C 0.593 176.783 176.300 -0.184 0.000 1.020 136 D CA 0.316 54.196 54.000 -0.200 0.000 0.892 136 D CB -0.534 40.174 40.800 -0.153 0.000 0.900 136 D HN -0.029 nan 8.370 nan 0.000 0.531 137 K N -1.042 119.221 120.400 -0.228 0.000 3.500 137 K HA -0.178 4.142 4.320 -0.000 0.000 0.313 137 K C -0.296 176.302 176.600 -0.003 0.000 1.338 137 K CA 0.684 56.850 56.287 -0.203 0.000 0.963 137 K CB -2.162 30.082 32.500 -0.426 0.000 1.267 137 K HN 0.430 nan 8.250 nan 0.000 0.448 138 K N 0.790 121.183 120.400 -0.013 0.000 2.118 138 K HA 0.342 4.662 4.320 -0.000 0.000 0.267 138 K C 0.231 176.901 176.600 0.117 0.000 0.991 138 K CA -1.038 55.294 56.287 0.074 0.000 0.916 138 K CB 0.984 33.500 32.500 0.027 0.000 1.041 138 K HN -0.066 nan 8.250 nan 0.000 0.455 139 L N 3.775 125.129 121.223 0.219 0.000 2.500 139 L HA -0.009 4.331 4.340 -0.000 0.000 0.272 139 L C 0.728 177.714 176.870 0.193 0.000 1.149 139 L CA 0.698 55.696 54.840 0.264 0.000 0.897 139 L CB 0.305 42.581 42.059 0.362 0.000 1.178 139 L HN 0.497 nan 8.230 nan 0.000 0.473 140 K N 5.060 125.578 120.400 0.197 0.000 2.308 140 K HA 0.330 4.650 4.320 -0.000 0.000 0.197 140 K C -0.182 176.527 176.600 0.182 0.000 1.049 140 K CA 0.357 56.757 56.287 0.189 0.000 0.991 140 K CB 0.185 32.843 32.500 0.263 0.000 0.836 140 K HN 0.605 nan 8.250 nan 0.000 0.500 141 L N -0.233 121.110 121.223 0.199 0.000 2.672 141 L HA 0.260 4.600 4.340 -0.000 0.000 0.256 141 L C -1.770 175.197 176.870 0.162 0.000 0.946 141 L CA -0.319 54.614 54.840 0.156 0.000 0.889 141 L CB 2.033 44.169 42.059 0.127 0.000 1.441 141 L HN 0.101 nan 8.230 nan 0.000 0.418 142 S N 3.784 119.547 115.700 0.105 0.000 2.556 142 S HA 0.806 5.276 4.470 -0.000 0.000 0.271 142 S C -1.036 173.534 174.600 -0.050 0.000 1.135 142 S CA -0.705 57.500 58.200 0.009 0.000 0.858 142 S CB 1.846 65.108 63.200 0.103 0.000 1.114 142 S HN 0.930 nan 8.310 nan 0.000 0.468 143 I N -0.270 120.198 120.570 -0.171 0.000 2.689 143 I HA 0.783 4.953 4.170 -0.000 0.000 0.299 143 I C -2.019 174.020 176.117 -0.131 0.000 1.059 143 I CA -1.342 59.894 61.300 -0.108 0.000 1.055 143 I CB 1.928 39.814 38.000 -0.189 0.000 1.243 143 I HN 0.599 nan 8.210 nan 0.000 0.425 144 L N 6.297 127.552 121.223 0.054 0.000 2.401 144 L HA 0.511 4.851 4.340 -0.000 0.000 0.263 144 L C -1.272 175.752 176.870 0.257 0.000 1.004 144 L CA -0.224 54.662 54.840 0.076 0.000 0.881 144 L CB 0.844 42.938 42.059 0.058 0.000 1.219 144 L HN 0.458 nan 8.230 nan 0.000 0.441 145 Y N 4.641 124.916 120.300 -0.043 0.000 2.352 145 Y HA 0.615 5.165 4.550 0.000 0.000 0.326 145 Y C -2.027 173.871 175.900 -0.003 0.000 1.166 145 Y CA -3.076 55.009 58.100 -0.025 0.000 1.182 145 Y CB 0.846 39.284 38.460 -0.036 0.000 1.216 145 Y HN 0.406 nan 8.280 nan 0.000 0.474 146 P HA 0.187 nan 4.420 nan 0.000 0.279 146 P C 0.078 177.432 177.300 0.091 0.000 1.252 146 P CA -0.062 63.083 63.100 0.076 0.000 0.811 146 P CB 1.447 33.163 31.700 0.027 0.000 1.035 147 A N 2.604 125.470 122.820 0.076 0.000 1.929 147 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 147 A C 2.087 179.716 177.584 0.074 0.000 1.211 147 A CA 3.373 55.457 52.037 0.078 0.000 0.657 147 A CB -2.398 16.635 19.000 0.055 0.000 0.827 147 A HN 0.709 nan 8.150 nan 0.000 0.462 148 T N -3.710 110.875 114.554 0.051 0.000 2.897 148 T HA -0.015 4.335 4.350 -0.000 0.000 0.271 148 T C 0.691 175.417 174.700 0.044 0.000 1.084 148 T CA 1.683 63.807 62.100 0.040 0.000 1.123 148 T CB -0.619 68.260 68.868 0.018 0.000 0.865 148 T HN 0.320 nan 8.240 nan 0.000 0.496 149 T N 2.050 116.637 114.554 0.055 0.000 2.912 149 T HA 0.607 4.957 4.350 -0.000 0.000 0.326 149 T C 0.477 175.266 174.700 0.148 0.000 1.080 149 T CA -0.637 61.493 62.100 0.052 0.000 1.000 149 T CB 1.012 69.846 68.868 -0.057 0.000 1.008 149 T HN 0.484 nan 8.240 nan 0.000 0.473 150 G N 2.896 111.777 108.800 0.135 0.000 2.484 150 G HA2 0.283 4.243 3.960 -0.000 0.000 0.235 150 G HA3 0.283 4.243 3.960 -0.000 0.000 0.235 150 G C 0.136 175.131 174.900 0.160 0.000 1.282 150 G CA -0.424 44.770 45.100 0.155 0.000 0.857 150 G HN 0.598 nan 8.290 nan 0.000 0.571 151 R N 0.358 120.883 120.500 0.040 0.000 2.580 151 R HA 0.241 4.581 4.340 -0.000 0.000 0.267 151 R C -0.051 176.080 176.300 -0.282 0.000 1.125 151 R CA -0.694 55.272 56.100 -0.223 0.000 1.188 151 R CB 0.491 30.352 30.300 -0.733 0.000 1.155 151 R HN 0.537 nan 8.270 nan 0.000 0.586 152 N N 0.771 119.253 118.700 -0.363 0.000 2.476 152 N HA 0.125 4.865 4.740 -0.000 0.000 0.257 152 N C -0.625 174.669 175.510 -0.360 0.000 0.970 152 N CA -0.280 52.639 53.050 -0.218 0.000 0.938 152 N CB 0.581 39.033 38.487 -0.058 0.000 1.144 152 N HN 0.434 nan 8.380 nan 0.000 0.500 153 F N 1.033 120.967 119.950 -0.027 0.000 2.664 153 F HA 0.113 4.640 4.527 0.000 0.000 0.296 153 F C 2.186 177.966 175.800 -0.034 0.000 1.125 153 F CA 0.102 58.089 58.000 -0.023 0.000 1.444 153 F CB 0.288 39.284 39.000 -0.008 0.000 1.114 153 F HN 0.428 nan 8.300 nan 0.000 0.576 154 S N -0.052 115.692 115.700 0.074 0.000 2.382 154 S HA -0.216 4.253 4.470 -0.000 0.000 0.228 154 S C 1.955 176.537 174.600 -0.030 0.000 1.027 154 S CA 1.417 59.615 58.200 -0.003 0.000 0.991 154 S CB -0.242 62.951 63.200 -0.011 0.000 0.823 154 S HN 0.322 nan 8.310 nan 0.000 0.469 155 E N 1.752 121.933 120.200 -0.031 0.000 2.077 155 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 155 E C 1.737 178.322 176.600 -0.025 0.000 0.989 155 E CA 1.088 57.471 56.400 -0.027 0.000 0.800 155 E CB -0.472 29.208 29.700 -0.034 0.000 0.746 155 E HN 0.541 nan 8.360 nan 0.000 0.452 156 I N 0.023 120.572 120.570 -0.036 0.000 2.163 156 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 156 I C 2.302 178.423 176.117 0.006 0.000 1.085 156 I CA 1.026 62.336 61.300 0.017 0.000 1.347 156 I CB -0.236 37.821 38.000 0.095 0.000 1.044 156 I HN 0.147 nan 8.210 nan 0.000 0.408 157 L N -0.038 121.141 121.223 -0.074 0.000 2.141 157 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 157 L C 2.735 179.538 176.870 -0.112 0.000 1.094 157 L CA 1.023 55.736 54.840 -0.212 0.000 0.763 157 L CB -0.499 41.351 42.059 -0.348 0.000 0.908 157 L HN 0.184 nan 8.230 nan 0.000 0.437 158 R N 0.231 120.700 120.500 -0.051 0.000 2.073 158 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 158 R C 2.280 178.659 176.300 0.132 0.000 1.134 158 R CA 2.089 58.203 56.100 0.022 0.000 0.952 158 R CB -0.223 30.089 30.300 0.020 0.000 0.850 158 R HN 0.388 nan 8.270 nan 0.000 0.433 159 V N -1.598 118.362 119.914 0.076 0.000 2.719 159 V HA -0.069 4.051 4.120 -0.000 0.000 0.252 159 V C 2.071 178.171 176.094 0.011 0.000 1.065 159 V CA 1.214 63.556 62.300 0.071 0.000 1.086 159 V CB -0.449 31.405 31.823 0.051 0.000 0.700 159 V HN 0.235 nan 8.190 nan 0.000 0.467 160 I N 0.988 121.532 120.570 -0.042 0.000 2.163 160 I HA -0.193 3.977 4.170 -0.000 0.000 0.243 160 I C 2.493 178.496 176.117 -0.191 0.000 1.085 160 I CA 2.136 63.331 61.300 -0.175 0.000 1.347 160 I CB -0.586 37.295 38.000 -0.197 0.000 1.044 160 I HN 0.280 nan 8.210 nan 0.000 0.408 161 D N 0.098 120.463 120.400 -0.058 0.000 2.149 161 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 161 D C 2.291 178.647 176.300 0.093 0.000 0.990 161 D CA 1.584 55.614 54.000 0.051 0.000 0.839 161 D CB -0.244 40.660 40.800 0.174 0.000 0.948 161 D HN 0.205 nan 8.370 nan 0.000 0.460 162 S N -0.309 115.437 115.700 0.077 0.000 2.355 162 S HA -0.058 4.412 4.470 -0.000 0.000 0.222 162 S C 2.154 176.669 174.600 -0.141 0.000 1.031 162 S CA 0.512 58.587 58.200 -0.208 0.000 0.993 162 S CB -0.291 62.791 63.200 -0.197 0.000 0.859 162 S HN 0.170 nan 8.310 nan 0.000 0.453 163 L N 0.948 122.127 121.223 -0.072 0.000 2.042 163 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 163 L C 2.887 179.772 176.870 0.026 0.000 1.076 163 L CA 1.618 56.458 54.840 0.000 0.000 0.749 163 L CB -0.546 41.532 42.059 0.031 0.000 0.893 163 L HN 0.440 nan 8.230 nan 0.000 0.432 164 Q N -0.775 118.958 119.800 -0.111 0.000 2.187 164 Q HA -0.168 4.172 4.340 -0.000 0.000 0.199 164 Q C 2.189 178.204 176.000 0.024 0.000 0.957 164 Q CA 0.909 56.687 55.803 -0.041 0.000 0.857 164 Q CB -0.059 28.557 28.738 -0.204 0.000 0.929 164 Q HN 0.336 nan 8.270 nan 0.000 0.453 165 L N 0.719 121.933 121.223 -0.014 0.000 2.072 165 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 165 L C 2.290 179.150 176.870 -0.017 0.000 1.079 165 L CA 2.097 56.933 54.840 -0.008 0.000 0.752 165 L CB -0.595 41.442 42.059 -0.036 0.000 0.906 165 L HN 0.246 nan 8.230 nan 0.000 0.436 166 T N -3.661 110.863 114.554 -0.050 0.000 3.085 166 T HA 0.129 4.479 4.350 -0.000 0.000 0.263 166 T C 1.714 176.428 174.700 0.024 0.000 1.127 166 T CA 0.584 62.659 62.100 -0.043 0.000 1.103 166 T CB -0.406 68.405 68.868 -0.095 0.000 0.921 166 T HN 0.306 nan 8.240 nan 0.000 0.510 167 A N 2.094 124.957 122.820 0.071 0.000 1.930 167 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 167 A C 2.515 180.145 177.584 0.077 0.000 1.176 167 A CA 0.886 52.981 52.037 0.098 0.000 0.632 167 A CB -0.360 18.746 19.000 0.177 0.000 0.819 167 A HN 0.709 nan 8.150 nan 0.000 0.445 168 Q N -0.017 119.827 119.800 0.074 0.000 1.922 168 Q HA 0.023 4.363 4.340 -0.000 0.000 0.201 168 Q C -0.024 176.014 176.000 0.063 0.000 0.979 168 Q CA 0.390 56.232 55.803 0.065 0.000 0.841 168 Q CB -0.497 28.279 28.738 0.064 0.000 0.903 168 Q HN 0.154 nan 8.270 nan 0.000 0.431 169 K N 2.009 122.453 120.400 0.073 0.000 2.237 169 K HA 0.192 4.512 4.320 -0.000 0.000 0.270 169 K C -0.113 176.554 176.600 0.111 0.000 1.015 169 K CA -0.007 56.349 56.287 0.114 0.000 0.949 169 K CB 0.675 33.267 32.500 0.153 0.000 0.976 169 K HN 0.166 nan 8.250 nan 0.000 0.472 170 K N 1.522 122.032 120.400 0.184 0.000 2.715 170 K HA 0.085 4.405 4.320 -0.000 0.000 0.248 170 K C 0.211 176.882 176.600 0.119 0.000 1.276 170 K CA -0.266 56.115 56.287 0.157 0.000 1.209 170 K CB -0.410 32.199 32.500 0.182 0.000 1.509 170 K HN 0.379 nan 8.250 nan 0.000 0.261 171 V N -3.089 116.829 119.914 0.006 0.000 3.141 171 V HA 0.924 5.044 4.120 -0.000 0.000 0.312 171 V C -0.940 175.069 176.094 -0.142 0.000 1.157 171 V CA -1.339 60.888 62.300 -0.121 0.000 1.041 171 V CB 1.954 33.660 31.823 -0.196 0.000 1.071 171 V HN 0.173 nan 8.190 nan 0.000 0.441 172 A N 0.893 123.595 122.820 -0.196 0.000 2.454 172 A HA 0.912 5.232 4.320 -0.000 0.000 0.302 172 A C -0.116 177.278 177.584 -0.317 0.000 1.079 172 A CA -0.098 51.810 52.037 -0.216 0.000 0.731 172 A CB 1.759 20.671 19.000 -0.148 0.000 1.299 172 A HN 1.862 nan 8.150 nan 0.000 0.413 173 T N 1.074 115.382 114.554 -0.411 0.000 2.799 173 T HA 0.711 5.061 4.350 -0.000 0.000 0.286 173 T C -2.052 172.503 174.700 -0.240 0.000 0.973 173 T CA -1.427 60.315 62.100 -0.597 0.000 1.035 173 T CB 0.993 69.158 68.868 -1.170 0.000 0.932 173 T HN 0.496 nan 8.240 nan 0.000 0.469 174 P HA 0.381 nan 4.420 nan 0.000 0.277 174 P C -0.096 177.268 177.300 0.107 0.000 1.276 174 P CA -0.647 62.469 63.100 0.027 0.000 0.788 174 P CB 0.179 31.928 31.700 0.081 0.000 1.114 175 A N 0.633 123.506 122.820 0.088 0.000 2.565 175 A HA 0.040 4.360 4.320 -0.000 0.000 0.237 175 A C 0.639 178.300 177.584 0.129 0.000 1.053 175 A CA 0.549 52.642 52.037 0.093 0.000 0.755 175 A CB -1.107 17.934 19.000 0.068 0.000 0.980 175 A HN 0.692 nan 8.150 nan 0.000 0.506 176 D N -0.854 119.619 120.400 0.121 0.000 3.039 176 D HA -0.195 4.445 4.640 -0.000 0.000 0.222 176 D C -0.193 176.188 176.300 0.134 0.000 1.179 176 D CA 1.732 55.795 54.000 0.104 0.000 0.880 176 D CB -1.887 38.950 40.800 0.061 0.000 1.115 176 D HN 0.830 nan 8.370 nan 0.000 0.416 177 W N 1.966 123.268 121.300 0.003 0.000 2.347 177 W HA 0.169 4.829 4.660 -0.000 0.000 0.333 177 W C 0.195 176.708 176.519 -0.010 0.000 1.383 177 W CA 0.288 57.634 57.345 0.001 0.000 1.283 177 W CB 0.527 29.986 29.460 -0.001 0.000 1.253 177 W HN -0.131 nan 8.180 nan 0.000 0.563 178 Q N 7.259 126.589 119.800 -0.783 0.000 2.266 178 Q HA 0.354 4.694 4.340 -0.000 0.000 0.261 178 Q C -2.174 172.889 176.000 -1.561 0.000 0.985 178 Q CA -2.464 52.766 55.803 -0.955 0.000 0.873 178 Q CB 1.009 29.466 28.738 -0.468 0.000 1.306 178 Q HN 0.317 nan 8.270 nan 0.000 0.447 179 P HA 0.019 nan 4.420 nan 0.000 0.262 179 P C 0.615 177.668 177.300 -0.412 0.000 1.182 179 P CA 1.233 63.835 63.100 -0.830 0.000 0.761 179 P CB 0.360 31.824 31.700 -0.394 0.000 0.795 180 G N 2.296 110.991 108.800 -0.174 0.000 2.391 180 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.204 180 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.204 180 G C -0.097 174.791 174.900 -0.020 0.000 1.012 180 G CA -0.435 44.623 45.100 -0.071 0.000 0.651 180 G HN 0.486 nan 8.290 nan 0.000 0.494 181 D N 1.862 122.207 120.400 -0.091 0.000 2.382 181 D HA 0.463 5.103 4.640 -0.000 0.000 0.240 181 D C 1.303 177.764 176.300 0.270 0.000 1.146 181 D CA -0.090 53.933 54.000 0.039 0.000 0.897 181 D CB 0.512 41.287 40.800 -0.041 0.000 1.197 181 D HN 0.792 nan 8.370 nan 0.000 0.432 182 R N 0.315 120.945 120.500 0.218 0.000 2.694 182 R HA 0.363 4.703 4.340 -0.000 0.000 0.268 182 R C -0.426 176.036 176.300 0.270 0.000 1.061 182 R CA -0.481 55.752 56.100 0.221 0.000 1.133 182 R CB 0.065 30.466 30.300 0.168 0.000 1.020 182 R HN 0.274 nan 8.270 nan 0.000 0.475 183 C N 1.550 120.920 119.300 0.116 0.000 2.484 183 C HA 0.584 5.044 4.460 -0.000 0.000 0.409 183 C C -0.031 174.882 174.990 -0.128 0.000 1.434 183 C CA -0.925 58.059 59.018 -0.056 0.000 1.913 183 C CB 1.297 28.929 27.740 -0.179 0.000 2.028 183 C HN 0.758 nan 8.230 nan 0.000 0.516 184 M N 1.433 120.893 119.600 -0.234 0.000 2.294 184 M HA 0.372 4.852 4.480 -0.000 0.000 0.335 184 M C -0.615 175.517 176.300 -0.281 0.000 1.079 184 M CA -0.505 54.622 55.300 -0.289 0.000 0.982 184 M CB 0.848 33.281 32.600 -0.278 0.000 1.651 184 M HN 0.304 nan 8.290 nan 0.000 0.437 185 V N 4.097 123.833 119.914 -0.296 0.000 2.521 185 V HA 0.133 4.253 4.120 -0.000 0.000 0.286 185 V C 0.643 176.665 176.094 -0.121 0.000 1.034 185 V CA -0.760 61.370 62.300 -0.283 0.000 1.045 185 V CB 0.828 32.506 31.823 -0.242 0.000 0.974 185 V HN 0.739 nan 8.190 nan 0.000 0.480 186 V N 4.483 124.358 119.914 -0.065 0.000 2.763 186 V HA 0.152 4.272 4.120 -0.000 0.000 0.306 186 V C -1.258 174.839 176.094 0.004 0.000 1.059 186 V CA -0.740 61.542 62.300 -0.029 0.000 1.138 186 V CB 0.100 31.917 31.823 -0.010 0.000 0.940 186 V HN 0.728 nan 8.190 nan 0.000 0.489 187 P HA -0.014 nan 4.420 nan 0.000 0.219 187 P C 1.604 178.920 177.300 0.026 0.000 1.146 187 P CA 1.841 64.952 63.100 0.017 0.000 0.808 187 P CB -0.054 31.638 31.700 -0.014 0.000 0.779 188 G N -0.414 108.399 108.800 0.021 0.000 2.422 188 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 188 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 188 G C 0.437 175.360 174.900 0.037 0.000 1.140 188 G CA 0.018 45.133 45.100 0.024 0.000 0.775 188 G HN 0.166 nan 8.290 nan 0.000 0.545 189 V N 2.376 122.324 119.914 0.056 0.000 2.539 189 V HA 0.135 4.255 4.120 -0.000 0.000 0.300 189 V C 0.951 177.083 176.094 0.064 0.000 1.019 189 V CA 0.198 62.542 62.300 0.075 0.000 1.160 189 V CB 0.224 32.130 31.823 0.137 0.000 0.901 189 V HN 0.467 nan 8.190 nan 0.000 0.481 190 S N 4.502 120.232 115.700 0.049 0.000 2.545 190 S HA 0.469 4.939 4.470 -0.000 0.000 0.275 190 S C 1.086 175.716 174.600 0.049 0.000 1.299 190 S CA -0.193 58.032 58.200 0.042 0.000 1.048 190 S CB 1.625 64.842 63.200 0.029 0.000 0.938 190 S HN 1.070 nan 8.310 nan 0.000 0.496 191 A N 1.287 124.137 122.820 0.049 0.000 2.248 191 A HA 0.025 4.345 4.320 -0.000 0.000 0.210 191 A C 1.857 179.467 177.584 0.043 0.000 1.174 191 A CA 1.200 53.269 52.037 0.054 0.000 0.750 191 A CB -0.811 18.217 19.000 0.047 0.000 0.780 191 A HN 0.974 nan 8.150 nan 0.000 0.478 192 E N 0.616 120.835 120.200 0.031 0.000 2.033 192 E HA -0.150 4.200 4.350 -0.000 0.000 0.189 192 E C 1.830 178.437 176.600 0.011 0.000 0.979 192 E CA 1.559 57.970 56.400 0.019 0.000 0.802 192 E CB -0.347 29.360 29.700 0.012 0.000 0.763 192 E HN 0.615 nan 8.360 nan 0.000 0.449 193 E N -0.585 119.620 120.200 0.009 0.000 2.268 193 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 193 E C 1.766 178.346 176.600 -0.033 0.000 0.995 193 E CA 0.693 57.082 56.400 -0.019 0.000 0.836 193 E CB -0.129 29.559 29.700 -0.020 0.000 0.763 193 E HN 0.370 nan 8.360 nan 0.000 0.491 194 A N 1.444 124.293 122.820 0.047 0.000 1.902 194 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 194 A C 1.990 179.617 177.584 0.071 0.000 1.181 194 A CA 1.403 53.518 52.037 0.129 0.000 0.623 194 A CB -0.295 18.827 19.000 0.203 0.000 0.818 194 A HN 0.108 nan 8.150 nan 0.000 0.443 195 K N -0.756 119.670 120.400 0.044 0.000 2.074 195 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 195 K C 2.260 178.861 176.600 0.000 0.000 1.048 195 K CA 2.089 58.394 56.287 0.029 0.000 0.926 195 K CB -0.375 32.137 32.500 0.019 0.000 0.713 195 K HN 0.778 nan 8.250 nan 0.000 0.444 196 T N -1.242 113.292 114.554 -0.034 0.000 3.009 196 T HA -0.021 4.329 4.350 -0.000 0.000 0.258 196 T C 1.773 176.401 174.700 -0.120 0.000 1.063 196 T CA 0.389 62.453 62.100 -0.060 0.000 1.139 196 T CB 0.022 68.852 68.868 -0.062 0.000 0.890 196 T HN 0.042 nan 8.240 nan 0.000 0.471 197 L N -0.844 120.244 121.223 -0.226 0.000 2.408 197 L HA 0.493 4.833 4.340 -0.000 0.000 0.215 197 L C -0.250 176.226 176.870 -0.656 0.000 1.081 197 L CA 0.644 55.191 54.840 -0.487 0.000 0.840 197 L CB 0.310 41.941 42.059 -0.713 0.000 1.002 197 L HN 0.216 nan 8.230 nan 0.000 0.468 198 F N 0.370 120.330 119.950 0.016 0.000 2.523 198 F HA 0.419 4.946 4.527 0.000 0.000 0.322 198 F C -1.541 174.272 175.800 0.022 0.000 1.361 198 F CA -2.634 55.378 58.000 0.021 0.000 1.151 198 F CB -0.068 38.946 39.000 0.023 0.000 1.391 198 F HN -0.095 nan 8.300 nan 0.000 0.566 199 P HA -0.207 nan 4.420 nan 0.000 0.217 199 P C 0.383 177.739 177.300 0.094 0.000 1.148 199 P CA 1.482 64.633 63.100 0.086 0.000 0.834 199 P CB 0.353 32.086 31.700 0.055 0.000 0.783 200 N N -0.681 118.088 118.700 0.116 0.000 2.451 200 N HA 0.149 4.889 4.740 -0.000 0.000 0.264 200 N C 0.237 175.803 175.510 0.094 0.000 1.167 200 N CA -0.097 53.006 53.050 0.089 0.000 0.898 200 N CB -0.397 38.137 38.487 0.078 0.000 1.176 200 N HN 0.275 nan 8.380 nan 0.000 0.507 201 M N 0.672 120.338 119.600 0.110 0.000 2.146 201 M HA 0.123 4.603 4.480 -0.000 0.000 0.352 201 M C -0.114 176.233 176.300 0.078 0.000 1.343 201 M CA 0.009 55.367 55.300 0.097 0.000 1.115 201 M CB 0.800 33.476 32.600 0.126 0.000 1.657 201 M HN -0.043 nan 8.290 nan 0.000 0.471 202 E N 4.562 124.816 120.200 0.090 0.000 2.115 202 E HA 0.297 4.647 4.350 -0.000 0.000 0.282 202 E C -1.449 175.225 176.600 0.124 0.000 0.987 202 E CA -0.433 56.018 56.400 0.085 0.000 0.797 202 E CB 1.280 31.013 29.700 0.054 0.000 1.086 202 E HN 0.527 nan 8.360 nan 0.000 0.397 203 V N 5.355 125.311 119.914 0.070 0.000 2.334 203 V HA 0.119 4.239 4.120 -0.000 0.000 0.267 203 V C 0.168 176.286 176.094 0.039 0.000 1.040 203 V CA -0.688 61.638 62.300 0.045 0.000 0.866 203 V CB 0.802 32.628 31.823 0.006 0.000 1.019 203 V HN 0.471 nan 8.190 nan 0.000 0.468 204 K N 5.128 125.575 120.400 0.078 0.000 2.284 204 K HA 0.597 4.917 4.320 -0.000 0.000 0.287 204 K C 0.101 176.685 176.600 -0.026 0.000 1.081 204 K CA 0.011 56.331 56.287 0.056 0.000 0.910 204 K CB 0.850 33.449 32.500 0.165 0.000 1.088 204 K HN 0.747 nan 8.250 nan 0.000 0.478 205 A N 4.021 126.821 122.820 -0.032 0.000 2.409 205 A HA 0.489 4.809 4.320 -0.000 0.000 0.262 205 A C -0.353 177.199 177.584 -0.053 0.000 1.113 205 A CA -0.365 51.639 52.037 -0.056 0.000 0.790 205 A CB 0.153 19.133 19.000 -0.033 0.000 1.046 205 A HN 0.762 nan 8.150 nan 0.000 0.496 206 V N 0.723 120.588 119.914 -0.082 0.000 2.914 206 V HA 0.582 4.702 4.120 -0.000 0.000 0.314 206 V C -1.945 174.132 176.094 -0.029 0.000 1.084 206 V CA -1.698 60.566 62.300 -0.061 0.000 0.963 206 V CB 0.981 32.738 31.823 -0.109 0.000 1.025 206 V HN 0.620 nan 8.190 nan 0.000 0.432 207 P HA -0.183 nan 4.420 nan 0.000 0.216 207 P C 1.703 179.014 177.300 0.019 0.000 1.154 207 P CA 2.284 65.391 63.100 0.012 0.000 0.865 207 P CB 0.017 31.730 31.700 0.022 0.000 0.789 208 S N -1.939 113.783 115.700 0.036 0.000 2.607 208 S HA 0.185 4.655 4.470 -0.000 0.000 0.224 208 S C 1.640 176.266 174.600 0.043 0.000 0.969 208 S CA 0.563 58.794 58.200 0.052 0.000 0.927 208 S CB -1.262 61.995 63.200 0.095 0.000 0.772 208 S HN 0.363 nan 8.310 nan 0.000 0.533 209 G N 0.766 109.574 108.800 0.013 0.000 2.155 209 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 209 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 209 G C -0.069 174.833 174.900 0.004 0.000 0.983 209 G CA 0.456 45.556 45.100 -0.000 0.000 0.676 209 G HN 0.618 nan 8.290 nan 0.000 0.528 210 K N 0.162 120.573 120.400 0.020 0.000 2.174 210 K HA 0.501 4.821 4.320 -0.000 0.000 0.275 210 K C 1.055 177.639 176.600 -0.027 0.000 1.015 210 K CA 0.162 56.494 56.287 0.076 0.000 0.933 210 K CB 1.191 33.869 32.500 0.296 0.000 1.025 210 K HN 0.227 nan 8.250 nan 0.000 0.463 211 G N 2.711 111.528 108.800 0.029 0.000 3.343 211 G HA2 0.099 4.059 3.960 -0.000 0.000 0.264 211 G HA3 0.099 4.059 3.960 -0.000 0.000 0.264 211 G C 0.084 175.013 174.900 0.048 0.000 0.884 211 G CA -0.023 45.075 45.100 -0.003 0.000 1.916 211 G HN 0.789 nan 8.290 nan 0.000 0.618 212 Y N 0.145 120.439 120.300 -0.010 0.000 2.572 212 Y HA 0.413 4.963 4.550 -0.000 0.000 0.274 212 Y C 0.528 176.392 175.900 -0.060 0.000 1.135 212 Y CA -0.944 57.138 58.100 -0.030 0.000 1.230 212 Y CB 0.307 38.751 38.460 -0.028 0.000 1.293 212 Y HN 0.077 nan 8.280 nan 0.000 0.501 213 L N 4.096 125.112 121.223 -0.344 0.000 2.401 213 L HA 0.424 4.764 4.340 -0.000 0.000 0.283 213 L C -0.837 175.938 176.870 -0.159 0.000 1.151 213 L CA 0.064 54.764 54.840 -0.233 0.000 0.942 213 L CB -0.269 41.599 42.059 -0.320 0.000 1.283 213 L HN 0.205 nan 8.230 nan 0.000 0.442 214 R N 4.231 124.623 120.500 -0.180 0.000 2.473 214 R HA 0.357 4.697 4.340 -0.000 0.000 0.303 214 R C -1.420 174.771 176.300 -0.181 0.000 1.002 214 R CA -0.645 55.395 56.100 -0.099 0.000 0.884 214 R CB 1.194 31.464 30.300 -0.049 0.000 1.173 214 R HN 0.315 nan 8.270 nan 0.000 0.464 215 Y N 0.666 120.926 120.300 -0.067 0.000 2.310 215 Y HA 0.397 4.947 4.550 -0.000 0.000 0.326 215 Y C 1.034 176.873 175.900 -0.101 0.000 1.151 215 Y CA -0.144 57.911 58.100 -0.076 0.000 1.195 215 Y CB 1.916 40.354 38.460 -0.036 0.000 1.210 215 Y HN 0.354 nan 8.280 nan 0.000 0.483 216 T N 3.763 118.319 114.554 0.003 0.000 2.909 216 T HA 0.510 4.860 4.350 -0.000 0.000 0.299 216 T C -2.911 171.801 174.700 0.020 0.000 1.073 216 T CA -2.532 59.539 62.100 -0.048 0.000 0.999 216 T CB 1.276 69.949 68.868 -0.325 0.000 1.098 216 T HN 0.235 nan 8.240 nan 0.000 0.477 217 P HA 0.114 nan 4.420 nan 0.000 0.269 217 P C -0.796 176.555 177.300 0.085 0.000 1.215 217 P CA -0.202 62.944 63.100 0.077 0.000 0.780 217 P CB 0.259 32.005 31.700 0.076 0.000 0.898 218 Q N 2.935 122.802 119.800 0.111 0.000 2.262 218 Q HA 0.101 4.441 4.340 -0.000 0.000 0.272 218 Q C -1.938 174.135 176.000 0.122 0.000 1.076 218 Q CA -1.552 54.333 55.803 0.137 0.000 0.905 218 Q CB -0.378 28.487 28.738 0.212 0.000 1.182 218 Q HN 0.286 nan 8.270 nan 0.000 0.390 219 P HA -0.112 nan 4.420 nan 0.000 0.260 219 P C -1.300 176.063 177.300 0.105 0.000 1.172 219 P CA 0.310 63.493 63.100 0.140 0.000 0.760 219 P CB 0.210 32.013 31.700 0.171 0.000 0.773 220 K N 2.210 122.662 120.400 0.087 0.000 2.294 220 K HA 0.365 4.685 4.320 -0.000 0.000 0.288 220 K C -0.267 176.367 176.600 0.057 0.000 1.072 220 K CA -0.024 56.301 56.287 0.063 0.000 0.960 220 K CB -0.212 32.318 32.500 0.050 0.000 1.043 220 K HN 0.369 nan 8.250 nan 0.000 0.455 221 S N 0.000 115.733 115.700 0.055 0.000 2.498 221 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 221 S CA 0.000 58.232 58.200 0.053 0.000 1.107 221 S CB 0.000 63.239 63.200 0.065 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517