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 1jvy_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNAXTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE GSVALKSYEE ELAKDXRIAA TMENAQKGEI MPNIPQMSAF WYAVRTAVIN DATA SEQUENCE AASGRQTVDE ALKDAQTRIT K 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.564 176.600 -0.060 0.000 0.988 1 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 1 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 2 I N 3.073 123.602 120.570 -0.068 0.000 2.330 2 I HA 0.185 4.356 4.170 0.001 0.000 0.286 2 I C 0.834 176.918 176.117 -0.055 0.000 1.025 2 I CA -0.563 60.691 61.300 -0.075 0.000 1.197 2 I CB 1.184 39.128 38.000 -0.094 0.000 1.358 2 I HN 0.420 nan 8.210 nan 0.000 0.467 3 E N 7.276 127.448 120.200 -0.046 0.000 2.373 3 E HA 0.210 4.561 4.350 0.001 0.000 0.263 3 E C -0.536 176.044 176.600 -0.033 0.000 1.073 3 E CA -0.734 55.645 56.400 -0.034 0.000 0.894 3 E CB 1.059 30.743 29.700 -0.027 0.000 1.008 3 E HN 0.616 nan 8.360 nan 0.000 0.420 4 E N 1.286 121.472 120.200 -0.024 0.000 2.280 4 E HA 0.385 4.736 4.350 0.001 0.000 0.261 4 E C 0.470 177.063 176.600 -0.013 0.000 1.088 4 E CA -0.586 55.803 56.400 -0.019 0.000 0.915 4 E CB 1.166 30.858 29.700 -0.014 0.000 1.141 4 E HN 0.889 nan 8.360 nan 0.000 0.433 5 G N 0.681 109.478 108.800 -0.005 0.000 2.175 5 G HA2 -0.229 3.732 3.960 0.001 0.000 0.244 5 G HA3 -0.229 3.732 3.960 0.001 0.000 0.244 5 G C -0.078 174.825 174.900 0.006 0.000 0.982 5 G CA 0.530 45.630 45.100 0.001 0.000 0.641 5 G HN 0.496 nan 8.290 nan 0.000 0.527 6 K N -1.543 118.857 120.400 -0.000 0.000 2.507 6 K HA 0.766 5.087 4.320 0.001 0.000 0.284 6 K C -1.793 174.789 176.600 -0.031 0.000 1.038 6 K CA -1.089 55.197 56.287 -0.002 0.000 0.903 6 K CB 1.597 34.089 32.500 -0.013 0.000 1.531 6 K HN 0.049 nan 8.250 nan 0.000 0.430 7 L N 1.394 122.579 121.223 -0.064 0.000 2.409 7 L HA 0.451 4.792 4.340 0.001 0.000 0.272 7 L C -1.305 175.473 176.870 -0.153 0.000 0.980 7 L CA -0.664 54.088 54.840 -0.148 0.000 0.826 7 L CB 2.051 43.944 42.059 -0.277 0.000 1.268 7 L HN 0.372 nan 8.230 nan 0.000 0.407 8 V N 5.189 125.012 119.914 -0.151 0.000 2.555 8 V HA 0.616 4.736 4.120 0.001 0.000 0.302 8 V C -0.193 175.825 176.094 -0.128 0.000 1.038 8 V CA -0.523 61.707 62.300 -0.117 0.000 0.887 8 V CB 2.060 33.802 31.823 -0.134 0.000 0.991 8 V HN 0.528 nan 8.190 nan 0.000 0.434 9 I N 3.043 123.611 120.570 -0.003 0.000 2.533 9 I HA 0.441 4.611 4.170 0.001 0.000 0.290 9 I C -1.426 174.929 176.117 0.397 0.000 1.056 9 I CA -0.429 60.940 61.300 0.114 0.000 1.057 9 I CB 2.419 40.474 38.000 0.093 0.000 1.240 9 I HN 0.498 nan 8.210 nan 0.000 0.423 10 W N 6.981 128.348 121.300 0.112 0.000 2.475 10 W HA 0.715 5.376 4.660 0.002 0.000 0.317 10 W C -0.465 176.181 176.519 0.210 0.000 1.046 10 W CA -1.048 56.359 57.345 0.104 0.000 1.215 10 W CB 1.452 30.950 29.460 0.064 0.000 1.335 10 W HN 0.228 nan 8.180 nan 0.000 0.471 11 I N 3.156 123.904 120.570 0.297 0.000 2.802 11 I HA 0.312 4.483 4.170 0.001 0.000 0.298 11 I C -0.283 175.911 176.117 0.128 0.000 1.176 11 I CA -0.816 60.595 61.300 0.186 0.000 1.025 11 I CB 1.757 39.691 38.000 -0.109 0.000 1.243 11 I HN 0.233 nan 8.210 nan 0.000 0.424 12 N N 3.298 122.048 118.700 0.083 0.000 2.453 12 N HA 0.195 4.935 4.740 0.001 0.000 0.253 12 N C 1.074 176.578 175.510 -0.011 0.000 1.252 12 N CA 1.110 54.173 53.050 0.021 0.000 0.917 12 N CB 1.494 39.867 38.487 -0.190 0.000 1.117 12 N HN 0.752 nan 8.380 nan 0.000 0.442 13 G N 0.777 109.575 108.800 -0.003 0.000 2.498 13 G HA2 -0.240 3.721 3.960 0.001 0.000 0.219 13 G HA3 -0.240 3.721 3.960 0.001 0.000 0.219 13 G C 0.592 175.475 174.900 -0.029 0.000 1.119 13 G CA 1.025 46.137 45.100 0.020 0.000 0.766 13 G HN 0.822 nan 8.290 nan 0.000 0.552 14 D N -0.686 119.591 120.400 -0.204 0.000 2.339 14 D HA 0.101 4.742 4.640 0.001 0.000 0.217 14 D C 0.904 177.077 176.300 -0.212 0.000 1.050 14 D CA 0.127 53.974 54.000 -0.256 0.000 0.856 14 D CB 0.280 40.758 40.800 -0.535 0.000 0.922 14 D HN 0.006 nan 8.370 nan 0.000 0.518 15 K N 0.200 120.480 120.400 -0.201 0.000 2.210 15 K HA 0.553 4.874 4.320 0.001 0.000 0.236 15 K C 0.845 177.318 176.600 -0.212 0.000 1.016 15 K CA -0.844 55.340 56.287 -0.172 0.000 0.913 15 K CB 0.588 32.967 32.500 -0.202 0.000 1.141 15 K HN 0.006 nan 8.250 nan 0.000 0.462 16 G N 1.875 110.561 108.800 -0.191 0.000 3.008 16 G HA2 0.085 4.046 3.960 0.001 0.000 0.272 16 G HA3 0.085 4.046 3.960 0.001 0.000 0.272 16 G C 0.626 175.393 174.900 -0.223 0.000 0.764 16 G CA -0.101 44.852 45.100 -0.245 0.000 2.029 16 G HN 0.574 nan 8.290 nan 0.000 0.587 17 Y N -0.426 119.790 120.300 -0.139 0.000 2.509 17 Y HA 0.018 4.569 4.550 0.001 0.000 0.293 17 Y C 1.934 177.804 175.900 -0.049 0.000 1.133 17 Y CA 0.562 58.596 58.100 -0.110 0.000 1.283 17 Y CB -0.510 37.889 38.460 -0.102 0.000 1.001 17 Y HN 0.415 nan 8.280 nan 0.000 0.555 18 N N 0.566 119.207 118.700 -0.099 0.000 2.207 18 N HA -0.022 4.719 4.740 0.001 0.000 0.182 18 N C 2.187 177.704 175.510 0.012 0.000 1.020 18 N CA 0.791 53.852 53.050 0.019 0.000 0.858 18 N CB -0.390 38.057 38.487 -0.066 0.000 0.991 18 N HN 0.514 nan 8.380 nan 0.000 0.427 19 G N 1.301 110.076 108.800 -0.041 0.000 2.422 19 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 19 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 19 G C 1.410 176.324 174.900 0.024 0.000 1.140 19 G CA 0.172 45.265 45.100 -0.011 0.000 0.775 19 G HN 0.190 nan 8.290 nan 0.000 0.545 20 L N 0.476 121.710 121.223 0.018 0.000 2.093 20 L HA 0.070 4.411 4.340 0.001 0.000 0.208 20 L C 3.144 180.098 176.870 0.141 0.000 1.085 20 L CA 1.357 56.237 54.840 0.067 0.000 0.755 20 L CB -0.272 41.780 42.059 -0.013 0.000 0.904 20 L HN 0.293 nan 8.230 nan 0.000 0.435 21 A N -0.007 122.883 122.820 0.117 0.000 1.978 21 A HA -0.248 4.073 4.320 0.001 0.000 0.220 21 A C 1.969 179.630 177.584 0.129 0.000 1.170 21 A CA 1.824 53.933 52.037 0.121 0.000 0.636 21 A CB -0.470 18.604 19.000 0.123 0.000 0.810 21 A HN 0.628 nan 8.150 nan 0.000 0.448 22 E N -0.348 119.919 120.200 0.112 0.000 2.106 22 E HA -0.105 4.245 4.350 0.001 0.000 0.192 22 E C 1.835 178.526 176.600 0.152 0.000 0.984 22 E CA 1.229 57.695 56.400 0.109 0.000 0.806 22 E CB -0.274 29.471 29.700 0.075 0.000 0.750 22 E HN 0.422 nan 8.360 nan 0.000 0.458 23 V N 0.978 120.998 119.914 0.177 0.000 2.626 23 V HA -0.135 3.986 4.120 0.001 0.000 0.252 23 V C 2.269 178.605 176.094 0.403 0.000 1.067 23 V CA 1.768 64.210 62.300 0.236 0.000 1.081 23 V CB -0.741 31.175 31.823 0.155 0.000 0.686 23 V HN 0.391 nan 8.190 nan 0.000 0.468 24 G N -0.020 109.003 108.800 0.372 0.000 2.404 24 G HA2 -0.208 3.753 3.960 0.001 0.000 0.215 24 G HA3 -0.208 3.753 3.960 0.001 0.000 0.215 24 G C 1.649 176.712 174.900 0.272 0.000 1.174 24 G CA 0.682 45.975 45.100 0.322 0.000 0.780 24 G HN 0.451 nan 8.290 nan 0.000 0.537 25 K N 0.471 120.989 120.400 0.196 0.000 2.009 25 K HA -0.150 4.171 4.320 0.001 0.000 0.210 25 K C 2.439 179.143 176.600 0.172 0.000 1.049 25 K CA 1.631 58.009 56.287 0.151 0.000 0.929 25 K CB -0.117 32.453 32.500 0.116 0.000 0.714 25 K HN 0.256 nan 8.250 nan 0.000 0.440 26 K N 1.128 121.659 120.400 0.217 0.000 2.152 26 K HA -0.174 4.147 4.320 0.001 0.000 0.206 26 K C 1.765 178.551 176.600 0.310 0.000 1.048 26 K CA 1.337 57.773 56.287 0.249 0.000 0.933 26 K CB -0.528 32.135 32.500 0.273 0.000 0.721 26 K HN 0.096 nan 8.250 nan 0.000 0.447 27 F N 1.687 121.704 119.950 0.112 0.000 2.113 27 F HA -0.033 4.495 4.527 0.001 0.000 0.297 27 F C 2.208 177.954 175.800 -0.089 0.000 1.103 27 F CA 2.047 59.929 58.000 -0.198 0.000 1.248 27 F CB -0.401 38.510 39.000 -0.149 0.000 0.999 27 F HN 0.341 nan 8.300 nan 0.000 0.475 28 E N 0.198 120.420 120.200 0.037 0.000 2.106 28 E HA -0.212 4.139 4.350 0.001 0.000 0.192 28 E C 2.098 178.655 176.600 -0.072 0.000 0.984 28 E CA 1.143 57.509 56.400 -0.056 0.000 0.806 28 E CB -0.108 29.617 29.700 0.043 0.000 0.750 28 E HN 0.408 nan 8.360 nan 0.000 0.458 29 K N 0.123 120.521 120.400 -0.002 0.000 2.147 29 K HA -0.147 4.174 4.320 0.001 0.000 0.205 29 K C 1.385 177.974 176.600 -0.017 0.000 1.049 29 K CA 1.515 57.807 56.287 0.009 0.000 0.936 29 K CB 0.037 32.569 32.500 0.053 0.000 0.722 29 K HN 0.131 nan 8.250 nan 0.000 0.446 30 D N -0.979 119.395 120.400 -0.044 0.000 2.301 30 D HA -0.016 4.625 4.640 0.001 0.000 0.206 30 D C 1.071 177.278 176.300 -0.155 0.000 0.979 30 D CA 0.984 54.957 54.000 -0.044 0.000 0.874 30 D CB 0.500 41.364 40.800 0.106 0.000 0.968 30 D HN 0.064 nan 8.370 nan 0.000 0.510 31 T N -2.148 112.208 114.554 -0.331 0.000 2.975 31 T HA 0.340 4.691 4.350 0.001 0.000 0.261 31 T C 1.468 176.032 174.700 -0.228 0.000 0.984 31 T CA 0.329 62.223 62.100 -0.344 0.000 0.911 31 T CB 1.361 69.830 68.868 -0.665 0.000 1.127 31 T HN 0.149 nan 8.240 nan 0.000 0.514 32 G N 2.081 110.769 108.800 -0.186 0.000 2.184 32 G HA2 -0.218 3.742 3.960 0.001 0.000 0.264 32 G HA3 -0.218 3.742 3.960 0.001 0.000 0.264 32 G C 0.085 174.931 174.900 -0.089 0.000 0.975 32 G CA -0.264 44.774 45.100 -0.102 0.000 0.642 32 G HN 0.492 nan 8.290 nan 0.000 0.536 33 I N 1.191 121.675 120.570 -0.144 0.000 2.416 33 I HA 0.246 4.417 4.170 0.001 0.000 0.288 33 I C 0.903 177.051 176.117 0.051 0.000 1.051 33 I CA -0.589 60.691 61.300 -0.034 0.000 1.375 33 I CB 1.234 39.251 38.000 0.028 0.000 1.407 33 I HN 0.139 nan 8.210 nan 0.000 0.516 34 K N 5.646 126.072 120.400 0.043 0.000 2.322 34 K HA 0.388 4.709 4.320 0.001 0.000 0.283 34 K C -1.142 175.478 176.600 0.033 0.000 1.042 34 K CA -0.280 56.030 56.287 0.039 0.000 0.958 34 K CB 0.852 33.361 32.500 0.015 0.000 0.984 34 K HN 0.403 nan 8.250 nan 0.000 0.473 35 V N 3.872 123.799 119.914 0.022 0.000 2.444 35 V HA 0.242 4.363 4.120 0.001 0.000 0.294 35 V C -0.618 175.451 176.094 -0.042 0.000 1.022 35 V CA -0.763 61.498 62.300 -0.065 0.000 0.850 35 V CB 1.864 33.611 31.823 -0.126 0.000 0.992 35 V HN 0.836 nan 8.190 nan 0.000 0.426 36 T N 4.484 119.007 114.554 -0.051 0.000 2.791 36 T HA 0.532 4.883 4.350 0.001 0.000 0.288 36 T C -0.330 174.379 174.700 0.015 0.000 0.999 36 T CA -0.372 61.726 62.100 -0.004 0.000 0.952 36 T CB 1.505 70.379 68.868 0.010 0.000 0.938 36 T HN 0.317 nan 8.240 nan 0.000 0.444 37 V N 4.243 124.181 119.914 0.040 0.000 2.394 37 V HA 0.456 4.577 4.120 0.001 0.000 0.282 37 V C 0.049 176.186 176.094 0.072 0.000 1.031 37 V CA -0.653 61.694 62.300 0.078 0.000 0.881 37 V CB 1.393 33.270 31.823 0.090 0.000 0.982 37 V HN 0.845 nan 8.190 nan 0.000 0.451 38 E N 2.475 122.736 120.200 0.103 0.000 2.288 38 E HA 0.564 4.915 4.350 0.001 0.000 0.268 38 E C -1.183 175.313 176.600 -0.173 0.000 0.885 38 E CA -0.786 55.568 56.400 -0.078 0.000 0.767 38 E CB 1.992 31.681 29.700 -0.019 0.000 1.220 38 E HN 0.987 nan 8.360 nan 0.000 0.427 39 H N -0.599 118.237 119.070 -0.390 0.000 2.336 39 H HA 0.341 4.898 4.556 0.001 0.000 0.230 39 H C -2.604 172.487 175.328 -0.396 0.000 1.426 39 H CA -2.263 53.552 56.048 -0.389 0.000 1.359 39 H CB -0.341 29.125 29.762 -0.493 0.000 1.555 39 H HN 0.184 nan 8.280 nan 0.000 0.512 40 P HA 0.077 nan 4.420 nan 0.000 0.272 40 P C -0.328 176.777 177.300 -0.326 0.000 1.230 40 P CA -0.279 62.499 63.100 -0.536 0.000 0.788 40 P CB 1.343 32.551 31.700 -0.819 0.000 0.949 41 D N 1.347 121.604 120.400 -0.239 0.000 2.362 41 D HA 0.061 4.702 4.640 0.001 0.000 0.242 41 D C 0.492 176.704 176.300 -0.146 0.000 1.132 41 D CA 0.318 54.234 54.000 -0.141 0.000 0.907 41 D CB 0.128 40.865 40.800 -0.106 0.000 1.195 41 D HN 0.189 nan 8.370 nan 0.000 0.429 42 K N 0.942 121.285 120.400 -0.095 0.000 3.035 42 K HA -0.184 4.137 4.320 0.001 0.000 0.262 42 K C 0.988 177.491 176.600 -0.162 0.000 1.024 42 K CA 0.115 56.336 56.287 -0.110 0.000 0.748 42 K CB -1.298 31.148 32.500 -0.090 0.000 1.247 42 K HN 0.489 nan 8.250 nan 0.000 0.482 43 L N 1.491 122.619 121.223 -0.160 0.000 2.021 43 L HA -0.227 4.114 4.340 0.001 0.000 0.215 43 L C 2.435 179.165 176.870 -0.232 0.000 1.074 43 L CA 2.770 57.515 54.840 -0.157 0.000 0.760 43 L CB -0.326 41.745 42.059 0.021 0.000 0.889 43 L HN 0.554 nan 8.230 nan 0.000 0.433 44 E N -0.669 119.153 120.200 -0.629 0.000 2.338 44 E HA -0.215 4.136 4.350 0.001 0.000 0.197 44 E C 1.413 177.843 176.600 -0.284 0.000 1.007 44 E CA 0.968 56.900 56.400 -0.779 0.000 0.849 44 E CB -0.207 28.552 29.700 -1.568 0.000 0.774 44 E HN 0.576 nan 8.360 nan 0.000 0.506 45 E N 1.004 121.083 120.200 -0.202 0.000 2.251 45 E HA 0.041 4.392 4.350 0.001 0.000 0.194 45 E C 1.871 178.439 176.600 -0.054 0.000 0.964 45 E CA 0.280 56.622 56.400 -0.098 0.000 0.868 45 E CB -0.032 29.614 29.700 -0.089 0.000 0.828 45 E HN 0.273 nan 8.360 nan 0.000 0.481 46 K N 0.516 120.892 120.400 -0.039 0.000 2.057 46 K HA -0.134 4.186 4.320 0.001 0.000 0.207 46 K C 2.052 178.736 176.600 0.141 0.000 1.049 46 K CA 0.947 57.253 56.287 0.031 0.000 0.931 46 K CB -0.195 32.292 32.500 -0.022 0.000 0.714 46 K HN -0.009 nan 8.250 nan 0.000 0.440 47 F N 2.662 122.633 119.950 0.036 0.000 2.126 47 F HA -0.085 4.443 4.527 0.001 0.000 0.299 47 F C -1.257 174.390 175.800 -0.256 0.000 1.096 47 F CA 0.847 58.798 58.000 -0.081 0.000 1.255 47 F CB -0.699 38.139 39.000 -0.270 0.000 0.997 47 F HN 0.091 nan 8.300 nan 0.000 0.479 48 P HA -0.129 nan 4.420 nan 0.000 0.236 48 P C 1.341 178.430 177.300 -0.350 0.000 1.177 48 P CA 0.963 63.742 63.100 -0.535 0.000 0.773 48 P CB -0.064 31.531 31.700 -0.174 0.000 0.878 49 Q N 0.858 120.518 119.800 -0.234 0.000 2.061 49 Q HA -0.047 4.293 4.340 0.001 0.000 0.195 49 Q C 2.180 178.081 176.000 -0.166 0.000 0.967 49 Q CA 1.632 57.343 55.803 -0.154 0.000 0.829 49 Q CB -0.951 27.736 28.738 -0.086 0.000 0.900 49 Q HN 0.185 nan 8.270 nan 0.000 0.450 50 V N -1.145 118.678 119.914 -0.151 0.000 2.667 50 V HA 0.104 4.224 4.120 0.001 0.000 0.252 50 V C 2.031 177.976 176.094 -0.248 0.000 1.065 50 V CA 1.625 63.845 62.300 -0.135 0.000 1.083 50 V CB -1.130 30.680 31.823 -0.020 0.000 0.692 50 V HN 0.253 nan 8.190 nan 0.000 0.468 51 A N 0.044 122.601 122.820 -0.439 0.000 2.218 51 A HA 0.591 4.912 4.320 0.001 0.000 0.209 51 A C 2.250 179.609 177.584 -0.374 0.000 1.168 51 A CA 1.024 52.749 52.037 -0.520 0.000 0.804 51 A CB -0.424 17.939 19.000 -1.062 0.000 0.834 51 A HN 0.808 nan 8.150 nan 0.000 0.482 52 A N -0.161 122.474 122.820 -0.308 0.000 2.016 52 A HA 0.019 4.340 4.320 0.001 0.000 0.217 52 A C 2.238 179.731 177.584 -0.151 0.000 1.162 52 A CA 1.950 53.861 52.037 -0.209 0.000 0.662 52 A CB -0.755 18.141 19.000 -0.174 0.000 0.812 52 A HN 0.663 nan 8.150 nan 0.000 0.450 53 T N -5.314 109.151 114.554 -0.147 0.000 3.065 53 T HA 0.409 4.760 4.350 0.001 0.000 0.252 53 T C 1.292 175.928 174.700 -0.107 0.000 1.099 53 T CA 1.222 63.257 62.100 -0.108 0.000 1.063 53 T CB 0.313 69.126 68.868 -0.090 0.000 0.948 53 T HN 1.571 nan 8.240 nan 0.000 0.506 54 G N 1.579 110.297 108.800 -0.136 0.000 2.168 54 G HA2 -0.110 3.851 3.960 0.001 0.000 0.197 54 G HA3 -0.110 3.851 3.960 0.001 0.000 0.197 54 G C -0.275 174.549 174.900 -0.127 0.000 0.997 54 G CA 0.157 45.184 45.100 -0.121 0.000 0.658 54 G HN 0.919 nan 8.290 nan 0.000 0.513 55 D N -1.123 119.188 120.400 -0.148 0.000 2.666 55 D HA 0.842 5.482 4.640 0.001 0.000 0.252 55 D C 0.863 177.030 176.300 -0.222 0.000 1.143 55 D CA 0.112 54.023 54.000 -0.149 0.000 1.096 55 D CB 1.321 42.058 40.800 -0.105 0.000 1.260 55 D HN 1.565 nan 8.370 nan 0.000 0.633 56 G N -1.481 107.160 108.800 -0.265 0.000 2.422 56 G HA2 0.126 4.087 3.960 0.001 0.000 0.607 56 G HA3 0.126 4.087 3.960 0.001 0.000 0.607 56 G C -2.878 171.641 174.900 -0.635 0.000 1.270 56 G CA -0.486 44.297 45.100 -0.529 0.000 0.992 56 G HN 0.666 nan 8.290 nan 0.000 0.499 57 P HA 0.336 nan 4.420 nan 0.000 0.277 57 P C -0.156 176.917 177.300 -0.377 0.000 1.271 57 P CA -0.120 62.517 63.100 -0.771 0.000 0.795 57 P CB 1.150 32.144 31.700 -1.178 0.000 1.101 58 D N -0.364 119.883 120.400 -0.254 0.000 2.213 58 D HA 0.096 4.737 4.640 0.001 0.000 0.205 58 D C 0.648 176.875 176.300 -0.122 0.000 0.961 58 D CA 1.250 55.157 54.000 -0.154 0.000 0.853 58 D CB 0.385 41.105 40.800 -0.133 0.000 0.967 58 D HN 0.325 nan 8.370 nan 0.000 0.496 59 I N 1.021 121.509 120.570 -0.136 0.000 2.545 59 I HA 0.301 4.472 4.170 0.001 0.000 0.292 59 I C -0.926 175.138 176.117 -0.088 0.000 1.040 59 I CA -1.018 60.223 61.300 -0.099 0.000 1.068 59 I CB 2.865 40.832 38.000 -0.055 0.000 1.251 59 I HN -0.225 nan 8.210 nan 0.000 0.424 60 I N 5.944 126.418 120.570 -0.161 0.000 2.436 60 I HA 0.513 4.684 4.170 0.001 0.000 0.289 60 I C -1.570 174.599 176.117 0.086 0.000 1.010 60 I CA -0.045 61.176 61.300 -0.131 0.000 1.098 60 I CB 1.129 38.628 38.000 -0.836 0.000 1.266 60 I HN 0.220 nan 8.210 nan 0.000 0.434 61 F N 7.432 127.514 119.950 0.221 0.000 2.443 61 F HA 0.659 5.187 4.527 0.002 0.000 0.335 61 F C -0.458 175.602 175.800 0.433 0.000 1.104 61 F CA -0.078 58.103 58.000 0.301 0.000 1.013 61 F CB 1.435 40.541 39.000 0.176 0.000 1.136 61 F HN 0.466 nan 8.300 nan 0.000 0.470 62 W N 1.590 123.157 121.300 0.445 0.000 3.064 62 W HA 0.572 5.233 4.660 0.002 0.000 0.328 62 W C -1.426 175.292 176.519 0.331 0.000 1.210 62 W CA -1.239 56.282 57.345 0.293 0.000 1.178 62 W CB 1.245 30.816 29.460 0.185 0.000 1.416 62 W HN 0.701 nan 8.180 nan 0.000 0.568 63 A N 2.460 125.108 122.820 -0.286 0.000 2.448 63 A HA 0.053 4.373 4.320 0.001 0.000 0.239 63 A C 1.388 179.169 177.584 0.329 0.000 1.080 63 A CA 0.936 52.963 52.037 -0.015 0.000 0.779 63 A CB -0.145 18.733 19.000 -0.203 0.000 1.026 63 A HN 0.806 nan 8.150 nan 0.000 0.499 64 H N 1.057 120.242 119.070 0.192 0.000 2.518 64 H HA -0.147 4.410 4.556 0.001 0.000 0.289 64 H C 1.037 176.544 175.328 0.297 0.000 1.051 64 H CA 1.465 57.641 56.048 0.213 0.000 1.280 64 H CB -0.430 29.350 29.762 0.030 0.000 1.380 64 H HN 0.830 nan 8.280 nan 0.000 0.566 65 D N 1.550 121.668 120.400 -0.470 0.000 2.178 65 D HA -0.182 4.459 4.640 0.001 0.000 0.201 65 D C 1.785 178.040 176.300 -0.076 0.000 0.980 65 D CA 0.518 54.339 54.000 -0.299 0.000 0.842 65 D CB -0.339 40.357 40.800 -0.174 0.000 0.948 65 D HN 0.327 nan 8.370 nan 0.000 0.472 66 R N -0.703 119.778 120.500 -0.032 0.000 2.275 66 R HA 0.065 4.406 4.340 0.001 0.000 0.199 66 R C 1.911 177.688 176.300 -0.871 0.000 0.989 66 R CA 0.024 55.866 56.100 -0.431 0.000 1.016 66 R CB -0.381 29.565 30.300 -0.589 0.000 0.918 66 R HN 0.253 nan 8.270 nan 0.000 0.473 67 F N 0.296 119.998 119.950 -0.413 0.000 2.325 67 F HA 0.006 4.534 4.527 0.001 0.000 0.299 67 F C 2.500 178.107 175.800 -0.322 0.000 1.090 67 F CA 1.216 59.041 58.000 -0.293 0.000 1.392 67 F CB -0.627 38.361 39.000 -0.019 0.000 1.053 67 F HN 0.101 nan 8.300 nan 0.000 0.521 68 G N -0.209 108.476 108.800 -0.191 0.000 2.418 68 G HA2 -0.161 3.800 3.960 0.001 0.000 0.217 68 G HA3 -0.161 3.800 3.960 0.001 0.000 0.217 68 G C 2.058 176.592 174.900 -0.609 0.000 1.158 68 G CA 0.831 45.631 45.100 -0.500 0.000 0.771 68 G HN 0.484 nan 8.290 nan 0.000 0.545 69 G N -0.107 108.469 108.800 -0.373 0.000 2.402 69 G HA2 -0.154 3.807 3.960 0.001 0.000 0.216 69 G HA3 -0.154 3.807 3.960 0.001 0.000 0.216 69 G C 1.618 176.430 174.900 -0.147 0.000 1.162 69 G CA 0.948 45.896 45.100 -0.253 0.000 0.777 69 G HN 0.360 nan 8.290 nan 0.000 0.539 70 Y N 1.423 121.620 120.300 -0.172 0.000 2.145 70 Y HA 0.011 4.562 4.550 0.001 0.000 0.286 70 Y C 3.136 178.972 175.900 -0.108 0.000 1.145 70 Y CA 0.168 58.210 58.100 -0.097 0.000 1.148 70 Y CB -1.222 37.227 38.460 -0.018 0.000 0.981 70 Y HN 0.268 nan 8.280 nan 0.000 0.507 71 A N 0.018 122.808 122.820 -0.049 0.000 1.858 71 A HA -0.302 4.019 4.320 0.001 0.000 0.216 71 A C 2.302 179.822 177.584 -0.107 0.000 1.190 71 A CA 1.911 53.875 52.037 -0.122 0.000 0.617 71 A CB -1.075 17.700 19.000 -0.375 0.000 0.827 71 A HN 0.533 nan 8.150 nan 0.000 0.443 72 Q N -0.075 119.568 119.800 -0.261 0.000 2.173 72 Q HA -0.195 4.146 4.340 0.001 0.000 0.208 72 Q C 1.565 177.583 176.000 0.030 0.000 0.989 72 Q CA 2.067 57.870 55.803 0.001 0.000 0.872 72 Q CB -0.200 28.538 28.738 0.001 0.000 0.909 72 Q HN 0.565 nan 8.270 nan 0.000 0.420 73 S N -0.884 114.816 115.700 0.000 0.000 2.631 73 S HA 0.200 4.671 4.470 0.001 0.000 0.217 73 S C 0.802 175.398 174.600 -0.007 0.000 0.958 73 S CA 0.463 58.661 58.200 -0.004 0.000 0.920 73 S CB 0.513 63.699 63.200 -0.024 0.000 0.776 73 S HN 0.713 nan 8.310 nan 0.000 0.517 74 G N 1.540 110.351 108.800 0.018 0.000 2.198 74 G HA2 -0.237 3.724 3.960 0.001 0.000 0.257 74 G HA3 -0.237 3.724 3.960 0.001 0.000 0.257 74 G C 0.457 175.357 174.900 0.001 0.000 1.042 74 G CA 0.286 45.398 45.100 0.020 0.000 0.791 74 G HN 0.535 nan 8.290 nan 0.000 0.502 75 L N -1.260 119.967 121.223 0.008 0.000 2.509 75 L HA 0.386 4.727 4.340 0.001 0.000 0.222 75 L C 1.228 178.158 176.870 0.099 0.000 1.123 75 L CA 0.440 55.264 54.840 -0.026 0.000 0.856 75 L CB -0.022 41.956 42.059 -0.135 0.000 0.985 75 L HN 0.237 nan 8.230 nan 0.000 0.456 76 L N -0.269 121.033 121.223 0.131 0.000 2.354 76 L HA 0.649 4.990 4.340 0.001 0.000 0.269 76 L C -0.103 176.833 176.870 0.110 0.000 1.005 76 L CA -0.641 54.295 54.840 0.160 0.000 0.819 76 L CB 1.996 44.191 42.059 0.227 0.000 1.311 76 L HN -0.151 nan 8.230 nan 0.000 0.423 77 A N 1.605 124.483 122.820 0.096 0.000 2.309 77 A HA 0.327 4.648 4.320 0.001 0.000 0.298 77 A C -0.090 177.534 177.584 0.066 0.000 1.165 77 A CA -0.392 51.686 52.037 0.069 0.000 0.821 77 A CB 0.629 19.663 19.000 0.056 0.000 1.102 77 A HN 0.796 nan 8.150 nan 0.000 0.500 78 E N 2.450 122.682 120.200 0.052 0.000 2.414 78 E HA 0.253 4.604 4.350 0.001 0.000 0.263 78 E C -0.096 176.508 176.600 0.007 0.000 1.000 78 E CA -0.286 56.134 56.400 0.034 0.000 0.914 78 E CB 0.296 30.012 29.700 0.027 0.000 0.948 78 E HN 0.572 nan 8.360 nan 0.000 0.444 79 I N 1.244 121.789 120.570 -0.042 0.000 2.834 79 I HA 0.290 4.461 4.170 0.001 0.000 0.305 79 I C 0.439 176.515 176.117 -0.067 0.000 1.008 79 I CA -0.703 60.552 61.300 -0.075 0.000 1.273 79 I CB 1.543 39.362 38.000 -0.301 0.000 1.432 79 I HN 0.488 nan 8.210 nan 0.000 0.557 80 T N 0.111 114.659 114.554 -0.010 0.000 3.327 80 T HA 0.414 4.765 4.350 0.001 0.000 0.244 80 T C -2.272 172.438 174.700 0.016 0.000 1.074 80 T CA -1.342 60.754 62.100 -0.005 0.000 1.156 80 T CB -0.559 68.319 68.868 0.017 0.000 1.087 80 T HN 0.568 nan 8.240 nan 0.000 0.575 81 P HA 0.226 nan 4.420 nan 0.000 0.276 81 P C -0.214 177.105 177.300 0.031 0.000 1.243 81 P CA -0.093 63.070 63.100 0.104 0.000 0.768 81 P CB 0.997 32.821 31.700 0.207 0.000 0.856 82 D N 3.186 123.639 120.400 0.088 0.000 2.360 82 D HA -0.012 4.629 4.640 0.001 0.000 0.242 82 D C 1.060 177.388 176.300 0.047 0.000 1.184 82 D CA -0.389 53.640 54.000 0.048 0.000 0.930 82 D CB 1.108 41.947 40.800 0.065 0.000 1.161 82 D HN 0.059 nan 8.370 nan 0.000 0.447 83 K N 1.173 121.574 120.400 0.001 0.000 2.113 83 K HA -0.173 4.148 4.320 0.001 0.000 0.208 83 K C 1.890 178.505 176.600 0.025 0.000 1.047 83 K CA 1.999 58.275 56.287 -0.019 0.000 0.928 83 K CB -0.872 31.613 32.500 -0.024 0.000 0.716 83 K HN 0.523 nan 8.250 nan 0.000 0.446 84 A N -0.133 122.725 122.820 0.064 0.000 1.865 84 A HA -0.147 4.174 4.320 0.001 0.000 0.217 84 A C 2.218 179.870 177.584 0.114 0.000 1.191 84 A CA 1.678 53.762 52.037 0.078 0.000 0.623 84 A CB -1.002 18.052 19.000 0.090 0.000 0.826 84 A HN 0.469 nan 8.150 nan 0.000 0.444 85 F N 0.691 120.682 119.950 0.069 0.000 2.234 85 F HA -0.154 4.374 4.527 0.001 0.000 0.299 85 F C 2.455 178.396 175.800 0.236 0.000 1.087 85 F CA 1.976 60.058 58.000 0.136 0.000 1.340 85 F CB -0.252 38.849 39.000 0.168 0.000 1.031 85 F HN 0.329 nan 8.300 nan 0.000 0.500 86 Q N -0.202 119.693 119.800 0.158 0.000 2.167 86 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 86 Q C 1.677 177.785 176.000 0.179 0.000 0.970 86 Q CA 1.413 57.300 55.803 0.140 0.000 0.855 86 Q CB -0.258 28.284 28.738 -0.327 0.000 0.911 86 Q HN 0.396 nan 8.270 nan 0.000 0.438 87 D N 0.986 121.404 120.400 0.031 0.000 2.221 87 D HA -0.143 4.498 4.640 0.001 0.000 0.204 87 D C 1.234 177.497 176.300 -0.061 0.000 0.982 87 D CA 1.139 55.139 54.000 0.000 0.000 0.857 87 D CB -0.008 40.783 40.800 -0.014 0.000 0.934 87 D HN 0.233 nan 8.370 nan 0.000 0.475 88 K N -0.451 119.862 120.400 -0.145 0.000 2.439 88 K HA -0.012 4.309 4.320 0.001 0.000 0.197 88 K C 0.119 176.542 176.600 -0.294 0.000 1.041 88 K CA 0.207 56.347 56.287 -0.244 0.000 0.970 88 K CB 0.375 32.651 32.500 -0.374 0.000 0.773 88 K HN 0.014 nan 8.250 nan 0.000 0.479 89 L N 0.047 121.144 121.223 -0.210 0.000 2.342 89 L HA 0.280 4.621 4.340 0.001 0.000 0.271 89 L C -0.463 176.279 176.870 -0.212 0.000 1.008 89 L CA -0.935 53.715 54.840 -0.316 0.000 0.818 89 L CB 0.717 42.430 42.059 -0.576 0.000 1.296 89 L HN -0.065 nan 8.230 nan 0.000 0.427 90 Y N 3.031 123.248 120.300 -0.137 0.000 2.620 90 Y HA 0.040 4.590 4.550 0.001 0.000 0.330 90 Y C -1.290 174.595 175.900 -0.025 0.000 1.186 90 Y CA -0.844 57.245 58.100 -0.018 0.000 1.467 90 Y CB -0.048 38.442 38.460 0.049 0.000 1.262 90 Y HN 0.554 nan 8.280 nan 0.000 0.550 91 P HA -0.250 nan 4.420 nan 0.000 0.216 91 P C 1.444 178.889 177.300 0.243 0.000 1.153 91 P CA 1.718 64.997 63.100 0.299 0.000 0.858 91 P CB -0.105 31.745 31.700 0.251 0.000 0.789 92 F N -0.351 119.680 119.950 0.135 0.000 2.365 92 F HA -0.121 4.407 4.527 0.001 0.000 0.300 92 F C 1.802 177.621 175.800 0.032 0.000 1.090 92 F CA 1.562 59.603 58.000 0.068 0.000 1.408 92 F CB -2.176 36.839 39.000 0.026 0.000 1.060 92 F HN -0.096 nan 8.300 nan 0.000 0.534 93 T N -3.168 110.814 114.554 -0.953 0.000 2.812 93 T HA -0.176 4.175 4.350 0.001 0.000 0.264 93 T C 1.670 176.145 174.700 -0.375 0.000 1.042 93 T CA 1.085 62.686 62.100 -0.831 0.000 1.140 93 T CB -1.279 67.057 68.868 -0.885 0.000 0.870 93 T HN 0.557 nan 8.240 nan 0.000 0.445 94 W N 2.081 123.258 121.300 -0.206 0.000 2.363 94 W HA -0.012 4.650 4.660 0.002 0.000 0.296 94 W C 2.177 178.646 176.519 -0.084 0.000 1.212 94 W CA 0.467 57.741 57.345 -0.119 0.000 1.260 94 W CB -0.232 29.183 29.460 -0.074 0.000 1.131 94 W HN 0.222 nan 8.180 nan 0.000 0.530 95 D N 0.040 120.545 120.400 0.175 0.000 2.149 95 D HA -0.184 4.457 4.640 0.001 0.000 0.198 95 D C 2.185 178.531 176.300 0.078 0.000 0.990 95 D CA 1.802 55.878 54.000 0.127 0.000 0.839 95 D CB -0.827 40.051 40.800 0.130 0.000 0.948 95 D HN 0.122 nan 8.370 nan 0.000 0.460 96 A N 0.386 123.191 122.820 -0.025 0.000 2.070 96 A HA -0.094 4.226 4.320 0.001 0.000 0.220 96 A C 1.914 179.502 177.584 0.006 0.000 1.159 96 A CA 1.419 53.375 52.037 -0.134 0.000 0.656 96 A CB -0.239 18.470 19.000 -0.485 0.000 0.800 96 A HN 0.243 nan 8.150 nan 0.000 0.453 97 V N -3.175 116.759 119.914 0.033 0.000 3.043 97 V HA 0.409 4.529 4.120 0.001 0.000 0.357 97 V C 0.139 176.312 176.094 0.132 0.000 1.372 97 V CA -0.657 61.680 62.300 0.062 0.000 1.214 97 V CB -0.789 31.010 31.823 -0.040 0.000 1.224 97 V HN 0.345 nan 8.190 nan 0.000 0.507 98 R N 0.984 121.579 120.500 0.158 0.000 2.294 98 R HA 0.499 4.840 4.340 0.001 0.000 0.319 98 R C -1.453 174.986 176.300 0.231 0.000 0.984 98 R CA -0.637 55.558 56.100 0.158 0.000 0.861 98 R CB 1.669 32.040 30.300 0.118 0.000 1.104 98 R HN 0.494 nan 8.270 nan 0.000 0.451 99 Y N 4.344 124.695 120.300 0.085 0.000 2.464 99 Y HA 0.171 4.722 4.550 0.001 0.000 0.326 99 Y C -0.417 175.523 175.900 0.067 0.000 0.969 99 Y CA -1.312 56.841 58.100 0.088 0.000 1.270 99 Y CB 0.452 38.970 38.460 0.096 0.000 1.103 99 Y HN 0.720 nan 8.280 nan 0.000 0.491 100 N N 4.048 122.589 118.700 -0.265 0.000 2.776 100 N HA -0.196 4.545 4.740 0.001 0.000 0.250 100 N C 0.957 176.414 175.510 -0.088 0.000 1.112 100 N CA 1.553 54.460 53.050 -0.238 0.000 0.733 100 N CB -1.283 36.971 38.487 -0.390 0.000 1.097 100 N HN 1.300 nan 8.380 nan 0.000 0.558 101 G N -1.598 107.191 108.800 -0.019 0.000 2.284 101 G HA2 -0.319 3.642 3.960 0.001 0.000 0.230 101 G HA3 -0.319 3.642 3.960 0.001 0.000 0.230 101 G C -0.065 174.840 174.900 0.009 0.000 1.021 101 G CA 0.578 45.680 45.100 0.003 0.000 0.619 101 G HN 0.320 nan 8.290 nan 0.000 0.510 102 K N 1.074 121.485 120.400 0.018 0.000 2.174 102 K HA 0.565 4.886 4.320 0.001 0.000 0.275 102 K C 0.646 177.279 176.600 0.054 0.000 1.015 102 K CA -0.587 55.714 56.287 0.023 0.000 0.933 102 K CB 1.390 33.911 32.500 0.035 0.000 1.025 102 K HN 0.356 nan 8.250 nan 0.000 0.463 103 L N 4.314 125.539 121.223 0.004 0.000 2.418 103 L HA 0.169 4.509 4.340 0.001 0.000 0.274 103 L C 1.394 178.277 176.870 0.022 0.000 1.135 103 L CA 0.003 54.849 54.840 0.010 0.000 0.870 103 L CB -0.112 41.890 42.059 -0.096 0.000 1.154 103 L HN 0.649 nan 8.230 nan 0.000 0.462 104 I N -0.021 120.587 120.570 0.063 0.000 4.154 104 I HA 0.640 4.811 4.170 0.001 0.000 0.334 104 I C 0.430 176.568 176.117 0.035 0.000 1.371 104 I CA -0.185 61.166 61.300 0.085 0.000 1.110 104 I CB 0.539 38.649 38.000 0.183 0.000 1.085 104 I HN 0.521 nan 8.210 nan 0.000 0.398 105 A N 0.139 122.911 122.820 -0.080 0.000 2.566 105 A HA 0.684 5.005 4.320 0.001 0.000 0.290 105 A C -2.109 175.356 177.584 -0.199 0.000 1.071 105 A CA -0.452 51.468 52.037 -0.194 0.000 0.658 105 A CB 0.603 19.292 19.000 -0.519 0.000 1.285 105 A HN 0.161 nan 8.150 nan 0.000 0.427 106 Y N 1.285 121.528 120.300 -0.096 0.000 2.326 106 Y HA 0.491 5.042 4.550 0.001 0.000 0.337 106 Y C -2.004 173.729 175.900 -0.277 0.000 1.023 106 Y CA -1.801 56.241 58.100 -0.097 0.000 1.143 106 Y CB 1.532 39.971 38.460 -0.035 0.000 1.183 106 Y HN 0.430 nan 8.280 nan 0.000 0.485 107 P HA 0.177 nan 4.420 nan 0.000 0.284 107 P C -0.077 177.089 177.300 -0.223 0.000 1.253 107 P CA -0.055 62.862 63.100 -0.305 0.000 0.800 107 P CB 1.945 33.370 31.700 -0.457 0.000 0.961 108 I N 0.712 121.215 120.570 -0.112 0.000 3.443 108 I HA 0.372 4.543 4.170 0.001 0.000 0.277 108 I C 1.043 177.144 176.117 -0.027 0.000 1.169 108 I CA 0.179 61.457 61.300 -0.037 0.000 1.419 108 I CB -0.698 37.350 38.000 0.081 0.000 1.331 108 I HN 0.370 nan 8.210 nan 0.000 0.458 109 A N 0.584 123.399 122.820 -0.008 0.000 2.608 109 A HA 0.638 4.959 4.320 0.001 0.000 0.292 109 A C -1.311 176.304 177.584 0.051 0.000 1.066 109 A CA -0.375 51.680 52.037 0.031 0.000 0.676 109 A CB 1.415 20.453 19.000 0.062 0.000 1.277 109 A HN -0.164 nan 8.150 nan 0.000 0.413 110 V N 1.727 121.695 119.914 0.089 0.000 2.407 110 V HA 0.415 4.536 4.120 0.001 0.000 0.278 110 V C -0.081 176.102 176.094 0.148 0.000 1.037 110 V CA -0.145 62.237 62.300 0.135 0.000 0.900 110 V CB 1.016 32.958 31.823 0.198 0.000 0.983 110 V HN 0.865 nan 8.190 nan 0.000 0.459 111 E N 3.254 123.567 120.200 0.188 0.000 2.195 111 E HA 0.830 5.181 4.350 0.001 0.000 0.271 111 E C -0.543 176.210 176.600 0.254 0.000 0.923 111 E CA -0.686 55.853 56.400 0.231 0.000 0.790 111 E CB 2.342 32.254 29.700 0.353 0.000 1.155 111 E HN 0.812 nan 8.360 nan 0.000 0.402 112 A N 2.460 125.391 122.820 0.185 0.000 2.547 112 A HA 0.449 4.770 4.320 0.001 0.000 0.297 112 A C -1.485 176.142 177.584 0.072 0.000 1.056 112 A CA -0.748 51.386 52.037 0.162 0.000 0.688 112 A CB 0.932 20.010 19.000 0.129 0.000 1.282 112 A HN 0.403 nan 8.150 nan 0.000 0.400 113 L N 1.334 122.581 121.223 0.039 0.000 2.439 113 L HA 0.613 4.953 4.340 0.001 0.000 0.269 113 L C 0.689 177.563 176.870 0.008 0.000 1.179 113 L CA 0.769 55.599 54.840 -0.018 0.000 0.828 113 L CB 1.158 43.168 42.059 -0.082 0.000 1.106 113 L HN 0.781 nan 8.230 nan 0.000 0.467 114 S N 1.487 117.198 115.700 0.018 0.000 2.667 114 S HA 0.603 5.074 4.470 0.001 0.000 0.292 114 S C -1.165 173.440 174.600 0.009 0.000 1.126 114 S CA -0.658 57.568 58.200 0.043 0.000 0.881 114 S CB 1.997 65.268 63.200 0.119 0.000 1.132 114 S HN 0.411 nan 8.310 nan 0.000 0.492 115 L N 2.238 123.458 121.223 -0.005 0.000 2.281 115 L HA 0.556 4.897 4.340 0.001 0.000 0.285 115 L C -1.263 175.639 176.870 0.053 0.000 1.074 115 L CA 0.192 55.010 54.840 -0.037 0.000 0.817 115 L CB -0.130 41.874 42.059 -0.091 0.000 1.168 115 L HN 0.529 nan 8.230 nan 0.000 0.434 116 I N 6.698 127.258 120.570 -0.017 0.000 2.339 116 I HA 0.315 4.485 4.170 0.001 0.000 0.290 116 I C -0.967 175.163 176.117 0.022 0.000 0.994 116 I CA -0.761 60.514 61.300 -0.041 0.000 1.191 116 I CB 0.918 38.737 38.000 -0.300 0.000 1.343 116 I HN 0.607 nan 8.210 nan 0.000 0.458 117 Y N 4.740 125.103 120.300 0.106 0.000 2.536 117 Y HA 0.509 5.061 4.550 0.003 0.000 0.347 117 Y C -0.550 175.588 175.900 0.397 0.000 1.000 117 Y CA -1.613 56.642 58.100 0.258 0.000 1.051 117 Y CB 0.838 39.359 38.460 0.101 0.000 1.259 117 Y HN 0.446 nan 8.280 nan 0.000 0.468 118 N N 3.095 122.006 118.700 0.352 0.000 2.415 118 N HA 0.102 4.843 4.740 0.001 0.000 0.246 118 N C 0.156 175.714 175.510 0.079 0.000 1.078 118 N CA -0.011 53.085 53.050 0.078 0.000 0.942 118 N CB 0.852 39.295 38.487 -0.073 0.000 1.140 118 N HN 0.904 nan 8.380 nan 0.000 0.501 119 K N 1.886 122.257 120.400 -0.049 0.000 2.211 119 K HA -0.114 4.207 4.320 0.001 0.000 0.204 119 K C 0.433 177.062 176.600 0.047 0.000 1.047 119 K CA 1.053 57.359 56.287 0.033 0.000 0.935 119 K CB 0.358 32.817 32.500 -0.067 0.000 0.728 119 K HN 0.521 nan 8.250 nan 0.000 0.452 120 D N 0.578 120.982 120.400 0.006 0.000 2.137 120 D HA -0.080 4.561 4.640 0.001 0.000 0.202 120 D C 1.782 178.092 176.300 0.016 0.000 0.970 120 D CA 0.957 54.958 54.000 0.001 0.000 0.837 120 D CB 0.059 40.845 40.800 -0.023 0.000 0.981 120 D HN 0.029 nan 8.370 nan 0.000 0.475 121 L N -0.324 120.913 121.223 0.023 0.000 2.131 121 L HA 0.090 4.431 4.340 0.001 0.000 0.206 121 L C 1.041 177.948 176.870 0.061 0.000 1.087 121 L CA 0.915 55.774 54.840 0.032 0.000 0.767 121 L CB -0.019 42.053 42.059 0.022 0.000 0.917 121 L HN -0.055 nan 8.230 nan 0.000 0.441 122 L N 1.118 122.409 121.223 0.113 0.000 2.489 122 L HA 0.247 4.588 4.340 0.001 0.000 0.257 122 L C -1.620 175.358 176.870 0.180 0.000 1.215 122 L CA -0.824 54.087 54.840 0.120 0.000 0.915 122 L CB 1.919 44.055 42.059 0.128 0.000 1.146 122 L HN -0.057 nan 8.230 nan 0.000 0.494 123 P HA -0.087 nan 4.420 nan 0.000 0.225 123 P C -0.075 177.264 177.300 0.066 0.000 1.148 123 P CA 0.925 64.108 63.100 0.139 0.000 0.779 123 P CB 0.364 32.104 31.700 0.066 0.000 0.780 124 N N 1.007 119.689 118.700 -0.030 0.000 2.804 124 N HA 0.217 4.957 4.740 0.001 0.000 0.251 124 N C -2.480 172.912 175.510 -0.197 0.000 1.250 124 N CA -1.188 51.788 53.050 -0.123 0.000 0.820 124 N CB 1.360 39.803 38.487 -0.074 0.000 1.156 124 N HN 0.193 nan 8.380 nan 0.000 0.512 125 P HA 0.113 nan 4.420 nan 0.000 0.268 125 P C -2.504 174.644 177.300 -0.254 0.000 1.208 125 P CA -0.642 62.231 63.100 -0.379 0.000 0.777 125 P CB -0.143 31.126 31.700 -0.718 0.000 0.875 126 P HA 0.071 nan 4.420 nan 0.000 0.268 126 P C 0.445 177.641 177.300 -0.175 0.000 1.204 126 P CA -0.017 62.990 63.100 -0.155 0.000 0.768 126 P CB 0.755 32.373 31.700 -0.137 0.000 0.842 127 K N 0.625 120.947 120.400 -0.129 0.000 2.400 127 K HA 0.078 4.399 4.320 0.001 0.000 0.194 127 K C 1.021 177.561 176.600 -0.100 0.000 1.033 127 K CA 0.748 56.965 56.287 -0.116 0.000 1.021 127 K CB -0.078 32.373 32.500 -0.082 0.000 0.808 127 K HN 0.675 nan 8.250 nan 0.000 0.505 128 T N -4.406 110.093 114.554 -0.091 0.000 2.907 128 T HA 0.293 4.644 4.350 0.001 0.000 0.292 128 T C 0.509 175.180 174.700 -0.049 0.000 1.043 128 T CA -0.876 61.202 62.100 -0.036 0.000 1.003 128 T CB 1.017 69.891 68.868 0.010 0.000 1.084 128 T HN 0.080 nan 8.240 nan 0.000 0.483 129 W N 0.811 122.061 121.300 -0.083 0.000 2.402 129 W HA 0.111 4.772 4.660 0.002 0.000 0.286 129 W C 2.072 178.560 176.519 -0.051 0.000 1.221 129 W CA 0.786 58.051 57.345 -0.134 0.000 1.257 129 W CB -0.229 28.967 29.460 -0.440 0.000 1.120 129 W HN 0.825 nan 8.180 nan 0.000 0.551 130 E N 0.223 120.517 120.200 0.157 0.000 2.265 130 E HA -0.216 4.135 4.350 0.001 0.000 0.196 130 E C 1.769 178.515 176.600 0.244 0.000 0.996 130 E CA 1.554 58.114 56.400 0.267 0.000 0.832 130 E CB -0.385 29.415 29.700 0.167 0.000 0.756 130 E HN 0.509 nan 8.360 nan 0.000 0.491 131 E N 0.255 120.537 120.200 0.137 0.000 2.479 131 E HA -0.034 4.317 4.350 0.001 0.000 0.193 131 E C 1.327 177.962 176.600 0.059 0.000 1.049 131 E CA 0.023 56.470 56.400 0.078 0.000 0.870 131 E CB 0.127 29.840 29.700 0.022 0.000 0.944 131 E HN 0.134 nan 8.360 nan 0.000 0.492 132 I N 2.034 122.669 120.570 0.108 0.000 2.226 132 I HA -0.124 4.047 4.170 0.001 0.000 0.245 132 I C -0.483 175.600 176.117 -0.057 0.000 1.100 132 I CA 0.407 61.741 61.300 0.057 0.000 1.374 132 I CB -2.159 35.936 38.000 0.157 0.000 1.057 132 I HN 0.084 nan 8.210 nan 0.000 0.413 133 P HA -0.116 nan 4.420 nan 0.000 0.215 133 P C 1.754 178.876 177.300 -0.297 0.000 1.153 133 P CA 2.048 64.860 63.100 -0.479 0.000 0.853 133 P CB 0.013 31.587 31.700 -0.210 0.000 0.788 134 A N -0.751 122.019 122.820 -0.083 0.000 1.933 134 A HA -0.174 4.146 4.320 0.001 0.000 0.218 134 A C 2.250 179.815 177.584 -0.032 0.000 1.175 134 A CA 1.326 53.347 52.037 -0.026 0.000 0.628 134 A CB -1.639 17.366 19.000 0.007 0.000 0.814 134 A HN 0.111 nan 8.150 nan 0.000 0.444 135 L N -0.761 120.436 121.223 -0.043 0.000 2.017 135 L HA -0.215 4.126 4.340 0.001 0.000 0.208 135 L C 2.412 179.269 176.870 -0.022 0.000 1.073 135 L CA 2.142 56.967 54.840 -0.026 0.000 0.745 135 L CB -0.505 41.540 42.059 -0.024 0.000 0.894 135 L HN 0.483 nan 8.230 nan 0.000 0.432 136 D N -0.110 120.251 120.400 -0.065 0.000 2.117 136 D HA -0.248 4.393 4.640 0.001 0.000 0.197 136 D C 2.195 178.524 176.300 0.048 0.000 0.987 136 D CA 1.299 55.293 54.000 -0.011 0.000 0.829 136 D CB 0.125 40.895 40.800 -0.050 0.000 0.961 136 D HN 0.057 nan 8.370 nan 0.000 0.460 137 K N 0.114 120.539 120.400 0.040 0.000 2.009 137 K HA -0.264 4.057 4.320 0.001 0.000 0.210 137 K C 2.092 178.722 176.600 0.051 0.000 1.049 137 K CA 1.751 58.088 56.287 0.083 0.000 0.929 137 K CB -0.182 32.367 32.500 0.083 0.000 0.714 137 K HN 0.119 nan 8.250 nan 0.000 0.440 138 E N 0.436 120.655 120.200 0.031 0.000 2.085 138 E HA -0.207 4.144 4.350 0.001 0.000 0.194 138 E C 1.780 178.395 176.600 0.025 0.000 0.994 138 E CA 1.359 57.773 56.400 0.024 0.000 0.801 138 E CB -0.192 29.517 29.700 0.015 0.000 0.743 138 E HN 0.204 nan 8.360 nan 0.000 0.453 139 L N 0.473 121.713 121.223 0.028 0.000 2.240 139 L HA 0.062 4.403 4.340 0.001 0.000 0.211 139 L C 2.165 179.055 176.870 0.033 0.000 1.106 139 L CA 1.362 56.220 54.840 0.029 0.000 0.793 139 L CB -0.718 41.361 42.059 0.034 0.000 0.927 139 L HN 0.081 nan 8.230 nan 0.000 0.446 140 K N -0.014 120.413 120.400 0.044 0.000 2.147 140 K HA -0.046 4.275 4.320 0.001 0.000 0.205 140 K C 2.098 178.717 176.600 0.031 0.000 1.049 140 K CA 1.199 57.513 56.287 0.045 0.000 0.936 140 K CB -0.305 32.232 32.500 0.062 0.000 0.722 140 K HN 0.244 nan 8.250 nan 0.000 0.446 141 A N 0.043 122.880 122.820 0.028 0.000 1.978 141 A HA -0.129 4.192 4.320 0.001 0.000 0.220 141 A C 1.533 179.126 177.584 0.015 0.000 1.170 141 A CA 1.613 53.662 52.037 0.020 0.000 0.636 141 A CB -0.209 18.802 19.000 0.019 0.000 0.810 141 A HN 0.138 nan 8.150 nan 0.000 0.448 142 K N -1.176 119.233 120.400 0.015 0.000 2.493 142 K HA 0.350 4.671 4.320 0.001 0.000 0.207 142 K C 0.749 177.354 176.600 0.009 0.000 1.033 142 K CA 0.583 56.876 56.287 0.010 0.000 1.161 142 K CB -0.125 32.380 32.500 0.008 0.000 0.873 142 K HN 0.599 nan 8.250 nan 0.000 0.491 143 G N 1.131 109.938 108.800 0.013 0.000 2.198 143 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 143 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 143 G C -0.217 174.690 174.900 0.013 0.000 1.025 143 G CA 0.316 45.423 45.100 0.012 0.000 0.769 143 G HN 0.118 nan 8.290 nan 0.000 0.507 144 K N -0.216 120.196 120.400 0.019 0.000 2.352 144 K HA 0.822 5.143 4.320 0.001 0.000 0.240 144 K C 0.239 176.863 176.600 0.040 0.000 1.017 144 K CA -0.106 56.195 56.287 0.023 0.000 0.851 144 K CB 1.864 34.374 32.500 0.017 0.000 1.261 144 K HN 0.630 nan 8.250 nan 0.000 0.451 145 S N -1.490 114.240 115.700 0.051 0.000 2.600 145 S HA 0.643 5.113 4.470 0.001 0.000 0.300 145 S C 0.673 175.322 174.600 0.082 0.000 1.087 145 S CA -0.348 57.895 58.200 0.071 0.000 0.965 145 S CB 1.871 65.118 63.200 0.078 0.000 1.089 145 S HN 0.545 nan 8.310 nan 0.000 0.496 146 A N 0.602 123.472 122.820 0.084 0.000 1.872 146 A HA 0.429 4.749 4.320 0.001 0.000 0.214 146 A C 0.567 178.220 177.584 0.115 0.000 1.187 146 A CA 1.030 53.115 52.037 0.080 0.000 0.614 146 A CB -0.607 18.419 19.000 0.044 0.000 0.826 146 A HN 1.080 nan 8.150 nan 0.000 0.442 147 L N -1.288 120.018 121.223 0.139 0.000 2.455 147 L HA 0.720 5.061 4.340 0.001 0.000 0.264 147 L C -1.291 175.701 176.870 0.203 0.000 0.968 147 L CA -0.215 54.737 54.840 0.187 0.000 0.827 147 L CB 1.856 44.040 42.059 0.208 0.000 1.317 147 L HN 0.292 nan 8.230 nan 0.000 0.407 148 M N 6.050 125.782 119.600 0.221 0.000 2.271 148 M HA 0.578 5.059 4.480 0.001 0.000 0.285 148 M C -1.583 174.846 176.300 0.215 0.000 1.059 148 M CA -0.374 55.011 55.300 0.142 0.000 0.940 148 M CB 1.997 34.647 32.600 0.084 0.000 1.636 148 M HN 0.609 nan 8.290 nan 0.000 0.460 149 F N 0.280 120.236 119.950 0.010 0.000 2.662 149 F HA 0.597 5.125 4.527 0.001 0.000 0.312 149 F C -0.626 175.110 175.800 -0.107 0.000 1.113 149 F CA -1.295 56.672 58.000 -0.055 0.000 0.951 149 F CB 0.904 39.945 39.000 0.067 0.000 1.344 149 F HN 0.475 nan 8.300 nan 0.000 0.462 150 N N 1.702 120.318 118.700 -0.139 0.000 2.429 150 N HA 0.066 4.807 4.740 0.001 0.000 0.271 150 N C 0.030 175.510 175.510 -0.050 0.000 1.272 150 N CA 0.058 52.957 53.050 -0.252 0.000 0.921 150 N CB 0.600 38.724 38.487 -0.606 0.000 1.128 150 N HN 0.744 nan 8.380 nan 0.000 0.481 151 L N 2.779 123.936 121.223 -0.109 0.000 2.592 151 L HA 0.185 4.526 4.340 0.001 0.000 0.227 151 L C 1.702 178.611 176.870 0.064 0.000 1.127 151 L CA 0.591 55.409 54.840 -0.037 0.000 0.884 151 L CB -0.221 41.741 42.059 -0.161 0.000 1.065 151 L HN 0.565 nan 8.230 nan 0.000 0.457 152 Q N -0.448 119.393 119.800 0.068 0.000 2.424 152 Q HA 0.144 4.484 4.340 0.001 0.000 0.204 152 Q C 0.019 176.107 176.000 0.147 0.000 0.933 152 Q CA 0.390 56.243 55.803 0.083 0.000 0.929 152 Q CB 0.621 29.392 28.738 0.055 0.000 1.037 152 Q HN 0.315 nan 8.270 nan 0.000 0.511 153 E N 1.308 121.664 120.200 0.260 0.000 2.185 153 E HA 0.172 4.523 4.350 0.001 0.000 0.261 153 E C -1.839 175.043 176.600 0.471 0.000 0.879 153 E CA -1.990 54.614 56.400 0.342 0.000 0.756 153 E CB 2.071 32.051 29.700 0.467 0.000 1.152 153 E HN -0.101 nan 8.360 nan 0.000 0.416 154 P HA -0.208 nan 4.420 nan 0.000 0.221 154 P C 1.355 179.017 177.300 0.604 0.000 1.145 154 P CA 0.912 64.295 63.100 0.470 0.000 0.795 154 P CB 0.188 32.168 31.700 0.467 0.000 0.775 155 Y N 0.821 121.250 120.300 0.216 0.000 2.139 155 Y HA -0.242 4.308 4.550 0.001 0.000 0.282 155 Y C 1.977 177.978 175.900 0.167 0.000 1.179 155 Y CA 1.799 59.950 58.100 0.086 0.000 1.161 155 Y CB -1.169 37.081 38.460 -0.349 0.000 0.970 155 Y HN -0.206 nan 8.280 nan 0.000 0.511 156 F N -0.788 119.428 119.950 0.444 0.000 2.367 156 F HA -0.069 4.459 4.527 0.001 0.000 0.298 156 F C 2.502 178.462 175.800 0.266 0.000 1.094 156 F CA 1.439 59.637 58.000 0.329 0.000 1.409 156 F CB -0.810 38.502 39.000 0.520 0.000 1.064 156 F HN 0.117 nan 8.300 nan 0.000 0.528 157 T N -3.798 111.085 114.554 0.548 0.000 3.057 157 T HA -0.145 4.206 4.350 0.001 0.000 0.254 157 T C 1.872 176.696 174.700 0.207 0.000 1.094 157 T CA -0.041 62.294 62.100 0.391 0.000 1.088 157 T CB -0.733 68.372 68.868 0.396 0.000 0.934 157 T HN 0.493 nan 8.240 nan 0.000 0.497 158 W N 2.929 124.324 121.300 0.159 0.000 2.325 158 W HA -0.089 4.571 4.660 0.001 0.000 0.299 158 W C -1.691 174.817 176.519 -0.018 0.000 1.215 158 W CA 1.223 58.635 57.345 0.112 0.000 1.244 158 W CB -1.102 28.522 29.460 0.273 0.000 1.140 158 W HN 0.305 nan 8.180 nan 0.000 0.523 159 P HA -0.217 nan 4.420 nan 0.000 0.216 159 P C 2.077 179.231 177.300 -0.243 0.000 1.150 159 P CA 1.714 64.739 63.100 -0.124 0.000 0.837 159 P CB -0.483 31.219 31.700 0.003 0.000 0.786 160 L N -1.291 119.739 121.223 -0.322 0.000 2.072 160 L HA -0.084 4.257 4.340 0.001 0.000 0.205 160 L C 2.223 178.746 176.870 -0.578 0.000 1.079 160 L CA 1.362 55.838 54.840 -0.607 0.000 0.752 160 L CB -0.506 40.990 42.059 -0.938 0.000 0.906 160 L HN -0.102 nan 8.230 nan 0.000 0.436 161 I N 0.066 120.307 120.570 -0.549 0.000 2.226 161 I HA -0.284 3.887 4.170 0.001 0.000 0.245 161 I C 2.628 178.354 176.117 -0.651 0.000 1.100 161 I CA 1.305 62.258 61.300 -0.577 0.000 1.374 161 I CB -0.330 37.288 38.000 -0.637 0.000 1.057 161 I HN 0.282 nan 8.210 nan 0.000 0.413 162 A N 0.363 122.653 122.820 -0.884 0.000 2.067 162 A HA 0.033 4.354 4.320 0.001 0.000 0.217 162 A C 2.509 179.921 177.584 -0.287 0.000 1.156 162 A CA 1.184 52.825 52.037 -0.659 0.000 0.683 162 A CB -0.572 17.975 19.000 -0.754 0.000 0.808 162 A HN 0.404 nan 8.150 nan 0.000 0.455 163 A N 0.178 122.864 122.820 -0.223 0.000 1.884 163 A HA -0.256 4.065 4.320 0.001 0.000 0.219 163 A C 1.705 179.291 177.584 0.004 0.000 1.197 163 A CA 2.203 54.208 52.037 -0.054 0.000 0.637 163 A CB -0.534 18.484 19.000 0.030 0.000 0.827 163 A HN 0.412 nan 8.150 nan 0.000 0.450 164 D N -2.706 117.722 120.400 0.047 0.000 2.395 164 D HA 0.377 5.018 4.640 0.001 0.000 0.226 164 D C 0.853 177.151 176.300 -0.005 0.000 1.146 164 D CA 1.015 55.024 54.000 0.016 0.000 0.830 164 D CB 0.057 40.861 40.800 0.008 0.000 0.958 164 D HN 0.507 nan 8.370 nan 0.000 0.501 165 G N -1.273 107.516 108.800 -0.018 0.000 2.738 165 G HA2 -0.069 3.891 3.960 0.001 0.000 0.195 165 G HA3 -0.069 3.891 3.960 0.001 0.000 0.195 165 G C 0.768 175.688 174.900 0.033 0.000 1.001 165 G CA -0.227 44.890 45.100 0.028 0.000 0.759 165 G HN 0.486 nan 8.290 nan 0.000 0.494 166 G N 0.463 109.191 108.800 -0.119 0.000 2.432 166 G HA2 0.625 4.586 3.960 0.001 0.000 0.239 166 G HA3 0.625 4.586 3.960 0.001 0.000 0.239 166 G C -0.266 174.605 174.900 -0.049 0.000 1.291 166 G CA 0.708 45.679 45.100 -0.215 0.000 0.863 166 G HN 1.492 nan 8.290 nan 0.000 0.560 167 Y N -1.627 118.728 120.300 0.092 0.000 2.638 167 Y HA 0.725 5.276 4.550 0.001 0.000 0.335 167 Y C 0.560 176.615 175.900 0.258 0.000 1.155 167 Y CA -0.829 57.419 58.100 0.247 0.000 1.046 167 Y CB 0.796 39.327 38.460 0.117 0.000 1.303 167 Y HN 0.667 nan 8.280 nan 0.000 0.460 168 A N 1.254 124.204 122.820 0.218 0.000 1.865 168 A HA 0.430 4.751 4.320 0.001 0.000 0.216 168 A C -0.438 176.795 177.584 -0.585 0.000 1.315 168 A CA 0.828 52.517 52.037 -0.580 0.000 0.605 168 A CB -0.403 17.850 19.000 -1.244 0.000 0.984 168 A HN 0.557 nan 8.150 nan 0.000 0.470 169 F N -0.686 119.333 119.950 0.115 0.000 2.520 169 F HA 0.557 5.085 4.527 0.001 0.000 0.322 169 F C 0.031 176.069 175.800 0.398 0.000 1.103 169 F CA -1.011 57.140 58.000 0.252 0.000 0.926 169 F CB 1.740 40.798 39.000 0.096 0.000 1.154 169 F HN 0.065 nan 8.300 nan 0.000 0.453 170 K N 2.036 122.709 120.400 0.456 0.000 2.298 170 K HA 0.182 4.503 4.320 0.001 0.000 0.280 170 K C -1.505 175.248 176.600 0.256 0.000 1.032 170 K CA -0.153 56.223 56.287 0.148 0.000 0.958 170 K CB 0.286 32.781 32.500 -0.008 0.000 0.978 170 K HN 0.563 nan 8.250 nan 0.000 0.472 171 Y N 2.933 123.237 120.300 0.005 0.000 2.327 171 Y HA 0.340 4.891 4.550 0.002 0.000 0.336 171 Y C -0.777 175.042 175.900 -0.134 0.000 1.035 171 Y CA -0.243 57.730 58.100 -0.211 0.000 1.165 171 Y CB 0.969 39.214 38.460 -0.358 0.000 1.181 171 Y HN 0.748 nan 8.280 nan 0.000 0.494 172 E N 4.437 124.280 120.200 -0.595 0.000 2.321 172 E HA 0.326 4.677 4.350 0.001 0.000 0.278 172 E C -0.927 175.403 176.600 -0.449 0.000 0.902 172 E CA -0.508 55.669 56.400 -0.371 0.000 0.758 172 E CB 0.714 30.312 29.700 -0.171 0.000 1.213 172 E HN 0.607 nan 8.360 nan 0.000 0.426 173 N N 3.234 121.750 118.700 -0.306 0.000 2.725 173 N HA -0.200 4.541 4.740 0.001 0.000 0.251 173 N C 0.387 175.714 175.510 -0.305 0.000 1.031 173 N CA 1.566 54.480 53.050 -0.227 0.000 0.720 173 N CB -1.188 37.206 38.487 -0.155 0.000 0.930 173 N HN 1.073 nan 8.380 nan 0.000 0.543 174 G N -1.248 107.283 108.800 -0.448 0.000 2.225 174 G HA2 -0.338 3.623 3.960 0.001 0.000 0.267 174 G HA3 -0.338 3.623 3.960 0.001 0.000 0.267 174 G C -0.029 174.603 174.900 -0.447 0.000 1.024 174 G CA 1.129 46.048 45.100 -0.302 0.000 0.784 174 G HN 0.601 nan 8.290 nan 0.000 0.507 175 K N -1.153 118.697 120.400 -0.916 0.000 2.568 175 K HA 0.474 4.795 4.320 0.001 0.000 0.273 175 K C -1.120 175.149 176.600 -0.551 0.000 0.951 175 K CA -0.872 55.125 56.287 -0.484 0.000 0.854 175 K CB 1.119 33.497 32.500 -0.204 0.000 1.424 175 K HN -0.010 nan 8.250 nan 0.000 0.427 176 Y N 1.132 121.402 120.300 -0.050 0.000 2.335 176 Y HA 0.104 4.655 4.550 0.001 0.000 0.331 176 Y C 0.721 176.620 175.900 -0.003 0.000 1.094 176 Y CA 0.002 58.130 58.100 0.047 0.000 1.253 176 Y CB 0.748 39.263 38.460 0.092 0.000 1.203 176 Y HN 0.362 nan 8.280 nan 0.000 0.508 177 D N 4.582 125.109 120.400 0.212 0.000 2.365 177 D HA 0.052 4.693 4.640 0.001 0.000 0.237 177 D C 0.975 177.439 176.300 0.273 0.000 1.190 177 D CA -0.232 53.867 54.000 0.164 0.000 0.867 177 D CB 0.532 41.410 40.800 0.130 0.000 1.050 177 D HN 0.674 nan 8.370 nan 0.000 0.491 178 I N 0.793 121.466 120.570 0.170 0.000 3.083 178 I HA -0.054 4.117 4.170 0.001 0.000 0.273 178 I C 0.852 177.162 176.117 0.322 0.000 1.297 178 I CA 0.542 61.975 61.300 0.222 0.000 1.452 178 I CB 0.054 38.067 38.000 0.021 0.000 1.078 178 I HN -0.040 nan 8.210 nan 0.000 0.484 179 K N 0.665 121.206 120.400 0.234 0.000 2.358 179 K HA 0.184 4.505 4.320 0.001 0.000 0.200 179 K C -0.102 176.613 176.600 0.191 0.000 1.030 179 K CA 0.229 56.629 56.287 0.188 0.000 1.097 179 K CB 0.002 32.575 32.500 0.122 0.000 0.862 179 K HN 0.288 nan 8.250 nan 0.000 0.534 180 D N 1.393 121.942 120.400 0.248 0.000 2.477 180 D HA 0.170 4.810 4.640 0.001 0.000 0.239 180 D C -1.073 175.428 176.300 0.335 0.000 1.102 180 D CA -0.413 53.742 54.000 0.258 0.000 0.901 180 D CB 0.546 41.492 40.800 0.243 0.000 1.026 180 D HN -0.305 nan 8.370 nan 0.000 0.515 181 V N 2.089 122.104 119.914 0.169 0.000 2.628 181 V HA 0.711 4.831 4.120 0.001 0.000 0.306 181 V C 1.098 177.010 176.094 -0.304 0.000 1.045 181 V CA -0.806 61.460 62.300 -0.057 0.000 0.905 181 V CB 2.102 33.848 31.823 -0.127 0.000 0.997 181 V HN 0.594 nan 8.190 nan 0.000 0.436 182 G N 1.646 109.979 108.800 -0.778 0.000 4.547 182 G HA2 0.343 4.304 3.960 0.001 0.000 0.301 182 G HA3 0.343 4.304 3.960 0.001 0.000 0.301 182 G C 0.655 175.279 174.900 -0.460 0.000 1.240 182 G CA 0.481 44.896 45.100 -1.142 0.000 0.970 182 G HN 0.794 nan 8.290 nan 0.000 0.574 183 V N -2.161 117.644 119.914 -0.182 0.000 3.052 183 V HA 0.125 4.245 4.120 0.001 0.000 0.254 183 V C 1.233 177.305 176.094 -0.037 0.000 1.100 183 V CA 1.412 63.716 62.300 0.006 0.000 1.112 183 V CB 0.453 32.333 31.823 0.094 0.000 0.738 183 V HN 0.293 nan 8.190 nan 0.000 0.469 184 D N 0.914 121.271 120.400 -0.073 0.000 2.501 184 D HA 0.096 4.736 4.640 0.001 0.000 0.224 184 D C 0.363 176.629 176.300 -0.056 0.000 1.202 184 D CA -0.301 53.671 54.000 -0.047 0.000 0.829 184 D CB -0.792 39.993 40.800 -0.024 0.000 1.023 184 D HN 0.658 nan 8.370 nan 0.000 0.499 185 N N 0.169 118.812 118.700 -0.094 0.000 2.379 185 N HA 0.300 5.041 4.740 0.001 0.000 0.260 185 N C 1.378 176.864 175.510 -0.041 0.000 1.254 185 N CA 0.061 53.071 53.050 -0.067 0.000 0.958 185 N CB 0.603 39.037 38.487 -0.089 0.000 1.208 185 N HN -0.088 nan 8.380 nan 0.000 0.532 186 A N -0.021 122.789 122.820 -0.016 0.000 1.917 186 A HA -0.068 4.253 4.320 0.001 0.000 0.219 186 A C 2.022 179.605 177.584 -0.002 0.000 1.182 186 A CA 2.149 54.184 52.037 -0.004 0.000 0.633 186 A CB -1.728 17.274 19.000 0.004 0.000 0.819 186 A HN 0.832 nan 8.150 nan 0.000 0.448 187 G N -0.820 107.974 108.800 -0.011 0.000 2.402 187 G HA2 0.042 4.003 3.960 0.001 0.000 0.216 187 G HA3 0.042 4.003 3.960 0.001 0.000 0.216 187 G C 1.762 176.636 174.900 -0.042 0.000 1.162 187 G CA 1.412 46.507 45.100 -0.007 0.000 0.777 187 G HN 0.818 nan 8.290 nan 0.000 0.539 188 A N 0.959 123.720 122.820 -0.098 0.000 1.877 188 A HA -0.020 4.301 4.320 0.001 0.000 0.216 188 A C 2.306 179.837 177.584 -0.088 0.000 1.186 188 A CA 1.995 53.943 52.037 -0.147 0.000 0.620 188 A CB -0.369 18.547 19.000 -0.141 0.000 0.822 188 A HN 0.377 nan 8.150 nan 0.000 0.443 189 K N -0.329 120.046 120.400 -0.042 0.000 2.097 189 K HA -0.024 4.297 4.320 0.001 0.000 0.206 189 K C 2.292 178.902 176.600 0.017 0.000 1.049 189 K CA 1.026 57.304 56.287 -0.014 0.000 0.933 189 K CB -0.307 32.191 32.500 -0.002 0.000 0.717 189 K HN 0.446 nan 8.250 nan 0.000 0.442 190 A N 1.278 124.134 122.820 0.060 0.000 1.902 190 A HA -0.087 4.234 4.320 0.001 0.000 0.217 190 A C 2.428 180.112 177.584 0.168 0.000 1.181 190 A CA 1.909 54.053 52.037 0.178 0.000 0.623 190 A CB -1.186 17.955 19.000 0.234 0.000 0.818 190 A HN 0.417 nan 8.150 nan 0.000 0.443 191 G N -0.357 108.432 108.800 -0.017 0.000 2.421 191 G HA2 -0.128 3.832 3.960 0.001 0.000 0.216 191 G HA3 -0.128 3.832 3.960 0.001 0.000 0.216 191 G C 1.466 176.163 174.900 -0.338 0.000 1.171 191 G CA 1.185 46.003 45.100 -0.470 0.000 0.775 191 G HN 0.459 nan 8.290 nan 0.000 0.543 192 L N 0.994 122.113 121.223 -0.173 0.000 2.141 192 L HA 0.062 4.403 4.340 0.001 0.000 0.209 192 L C 2.838 179.674 176.870 -0.056 0.000 1.094 192 L CA 2.187 56.966 54.840 -0.102 0.000 0.763 192 L CB -0.833 41.193 42.059 -0.056 0.000 0.908 192 L HN 0.165 nan 8.230 nan 0.000 0.437 193 T N -0.855 113.687 114.554 -0.019 0.000 2.777 193 T HA -0.200 4.150 4.350 0.001 0.000 0.266 193 T C 1.633 176.339 174.700 0.010 0.000 1.040 193 T CA 1.707 63.814 62.100 0.011 0.000 1.141 193 T CB -0.495 68.405 68.868 0.054 0.000 0.868 193 T HN 0.351 nan 8.240 nan 0.000 0.444 194 F N 1.445 121.329 119.950 -0.111 0.000 2.126 194 F HA -0.064 4.463 4.527 0.001 0.000 0.299 194 F C 1.991 177.728 175.800 -0.104 0.000 1.096 194 F CA 0.847 58.782 58.000 -0.108 0.000 1.255 194 F CB -0.406 38.402 39.000 -0.320 0.000 0.997 194 F HN 0.039 nan 8.300 nan 0.000 0.479 195 L N -0.396 120.811 121.223 -0.026 0.000 2.046 195 L HA -0.169 4.172 4.340 0.001 0.000 0.208 195 L C 2.165 179.002 176.870 -0.054 0.000 1.077 195 L CA 1.505 56.335 54.840 -0.016 0.000 0.747 195 L CB -0.699 41.352 42.059 -0.013 0.000 0.896 195 L HN 0.025 nan 8.230 nan 0.000 0.432 196 V N -0.294 119.582 119.914 -0.063 0.000 2.427 196 V HA -0.257 3.864 4.120 0.001 0.000 0.248 196 V C 2.146 178.188 176.094 -0.088 0.000 1.051 196 V CA 1.845 64.109 62.300 -0.060 0.000 1.048 196 V CB -0.774 31.023 31.823 -0.043 0.000 0.666 196 V HN 0.469 nan 8.190 nan 0.000 0.456 197 D N 0.014 120.331 120.400 -0.139 0.000 2.144 197 D HA -0.088 4.552 4.640 0.001 0.000 0.200 197 D C 2.147 178.349 176.300 -0.163 0.000 0.978 197 D CA 0.989 54.888 54.000 -0.168 0.000 0.833 197 D CB -0.150 40.508 40.800 -0.237 0.000 0.961 197 D HN 0.334 nan 8.370 nan 0.000 0.470 198 L N 0.321 121.435 121.223 -0.181 0.000 2.046 198 L HA -0.144 4.196 4.340 0.001 0.000 0.208 198 L C 2.439 179.302 176.870 -0.012 0.000 1.077 198 L CA 0.778 55.608 54.840 -0.016 0.000 0.747 198 L CB -0.235 41.864 42.059 0.068 0.000 0.896 198 L HN 0.031 nan 8.230 nan 0.000 0.432 199 I N -0.464 120.078 120.570 -0.046 0.000 2.233 199 I HA -0.266 3.905 4.170 0.001 0.000 0.243 199 I C 2.483 178.549 176.117 -0.085 0.000 1.093 199 I CA 1.225 62.490 61.300 -0.057 0.000 1.380 199 I CB -0.244 37.724 38.000 -0.053 0.000 1.067 199 I HN 0.155 nan 8.210 nan 0.000 0.413 200 K N 0.861 121.210 120.400 -0.086 0.000 2.103 200 K HA -0.180 4.141 4.320 0.001 0.000 0.207 200 K C 1.264 177.789 176.600 -0.125 0.000 1.048 200 K CA 1.730 57.964 56.287 -0.088 0.000 0.930 200 K CB -0.369 32.086 32.500 -0.075 0.000 0.716 200 K HN 0.418 nan 8.250 nan 0.000 0.444 201 N N 0.488 119.081 118.700 -0.178 0.000 2.370 201 N HA -0.002 4.738 4.740 0.001 0.000 0.198 201 N C -0.686 174.519 175.510 -0.508 0.000 1.156 201 N CA -0.057 52.804 53.050 -0.315 0.000 0.839 201 N CB 0.457 38.756 38.487 -0.314 0.000 0.989 201 N HN -0.035 nan 8.380 nan 0.000 0.468 202 K N -0.300 119.923 120.400 -0.295 0.000 3.281 202 K HA -0.208 4.113 4.320 0.001 0.000 0.295 202 K C -0.334 176.152 176.600 -0.191 0.000 1.233 202 K CA 0.704 56.862 56.287 -0.215 0.000 0.866 202 K CB -2.359 30.036 32.500 -0.176 0.000 1.265 202 K HN 0.558 nan 8.250 nan 0.000 0.482 203 H N -1.188 117.880 119.070 -0.004 0.000 2.563 203 H HA 0.318 4.875 4.556 0.001 0.000 0.264 203 H C 0.928 176.271 175.328 0.024 0.000 0.957 203 H CA 0.490 56.550 56.048 0.020 0.000 1.173 203 H CB 0.447 30.231 29.762 0.037 0.000 1.420 203 H HN 0.234 nan 8.280 nan 0.000 0.551 204 M N -0.022 119.628 119.600 0.083 0.000 2.622 204 M HA 0.223 4.704 4.480 0.001 0.000 0.276 204 M C -0.802 175.482 176.300 -0.026 0.000 1.265 204 M CA -0.666 54.647 55.300 0.023 0.000 0.850 204 M CB 3.268 35.869 32.600 0.002 0.000 1.720 204 M HN -0.122 nan 8.290 nan 0.000 0.465 205 N N 0.893 119.562 118.700 -0.051 0.000 2.372 205 N HA 0.611 5.352 4.740 0.001 0.000 0.285 205 N C -0.891 174.575 175.510 -0.073 0.000 1.008 205 N CA 0.050 53.068 53.050 -0.053 0.000 0.880 205 N CB 2.009 40.472 38.487 -0.040 0.000 1.239 205 N HN 0.832 nan 8.380 nan 0.000 0.484 209 D N 0.339 120.711 120.400 -0.047 0.000 2.689 209 D HA 0.387 5.028 4.640 0.001 0.000 0.255 209 D C 1.071 177.357 176.300 -0.024 0.000 1.113 209 D CA -0.944 53.045 54.000 -0.019 0.000 1.115 209 D CB 0.250 41.066 40.800 0.026 0.000 1.334 209 D HN 0.357 nan 8.370 nan 0.000 0.621 210 Y N 0.477 120.721 120.300 -0.094 0.000 2.114 210 Y HA -0.208 4.342 4.550 0.001 0.000 0.284 210 Y C 2.636 178.523 175.900 -0.022 0.000 1.143 210 Y CA 3.285 61.328 58.100 -0.095 0.000 1.135 210 Y CB -0.419 38.008 38.460 -0.055 0.000 0.980 210 Y HN 0.454 nan 8.280 nan 0.000 0.499 211 S N -0.071 115.754 115.700 0.207 0.000 2.356 211 S HA -0.242 4.229 4.470 0.001 0.000 0.223 211 S C 2.026 176.645 174.600 0.031 0.000 1.032 211 S CA 1.764 60.044 58.200 0.133 0.000 1.005 211 S CB -1.185 62.090 63.200 0.126 0.000 0.867 211 S HN 0.528 nan 8.310 nan 0.000 0.449 212 I N 2.331 122.908 120.570 0.011 0.000 2.226 212 I HA -0.139 4.032 4.170 0.001 0.000 0.245 212 I C 3.089 179.194 176.117 -0.021 0.000 1.100 212 I CA 1.239 62.537 61.300 -0.004 0.000 1.374 212 I CB -0.640 37.353 38.000 -0.011 0.000 1.057 212 I HN 0.466 nan 8.210 nan 0.000 0.413 213 A N 0.128 122.908 122.820 -0.065 0.000 1.897 213 A HA -0.232 4.089 4.320 0.001 0.000 0.215 213 A C 2.321 179.875 177.584 -0.049 0.000 1.181 213 A CA 1.669 53.669 52.037 -0.062 0.000 0.620 213 A CB -0.582 18.351 19.000 -0.112 0.000 0.821 213 A HN 0.483 nan 8.150 nan 0.000 0.443 214 E N 0.032 120.148 120.200 -0.141 0.000 2.077 214 E HA -0.142 4.209 4.350 0.001 0.000 0.193 214 E C 2.112 178.734 176.600 0.035 0.000 0.989 214 E CA 1.123 57.471 56.400 -0.086 0.000 0.800 214 E CB -0.258 29.354 29.700 -0.145 0.000 0.746 214 E HN 0.516 nan 8.360 nan 0.000 0.452 215 A N 1.222 124.057 122.820 0.025 0.000 1.898 215 A HA -0.075 4.246 4.320 0.001 0.000 0.216 215 A C 2.418 180.022 177.584 0.034 0.000 1.181 215 A CA 1.789 53.846 52.037 0.034 0.000 0.620 215 A CB -0.822 18.195 19.000 0.027 0.000 0.819 215 A HN 0.425 nan 8.150 nan 0.000 0.442 216 A N -1.201 121.643 122.820 0.041 0.000 1.883 216 A HA -0.082 4.239 4.320 0.001 0.000 0.217 216 A C 2.080 179.698 177.584 0.057 0.000 1.186 216 A CA 1.714 53.776 52.037 0.042 0.000 0.624 216 A CB -0.729 18.302 19.000 0.052 0.000 0.822 216 A HN 0.652 nan 8.150 nan 0.000 0.444 217 F N 1.231 121.164 119.950 -0.029 0.000 2.113 217 F HA -0.130 4.399 4.527 0.003 0.000 0.297 217 F C 1.961 177.739 175.800 -0.038 0.000 1.103 217 F CA 1.997 59.980 58.000 -0.029 0.000 1.248 217 F CB -0.459 38.515 39.000 -0.043 0.000 0.999 217 F HN 0.307 nan 8.300 nan 0.000 0.475 218 N N -0.167 118.566 118.700 0.055 0.000 2.520 218 N HA -0.122 4.619 4.740 0.001 0.000 0.185 218 N C 0.957 176.412 175.510 -0.092 0.000 1.068 218 N CA 0.519 53.550 53.050 -0.031 0.000 0.911 218 N CB -0.071 38.443 38.487 0.046 0.000 0.961 218 N HN 0.329 nan 8.380 nan 0.000 0.446 219 K N -0.024 120.323 120.400 -0.088 0.000 2.372 219 K HA 0.123 4.444 4.320 0.001 0.000 0.200 219 K C 0.775 177.309 176.600 -0.110 0.000 1.022 219 K CA 0.101 56.343 56.287 -0.075 0.000 1.125 219 K CB 1.050 33.528 32.500 -0.036 0.000 0.855 219 K HN 0.162 nan 8.250 nan 0.000 0.524 220 G N 2.398 111.080 108.800 -0.197 0.000 2.143 220 G HA2 -0.296 3.665 3.960 0.001 0.000 0.248 220 G HA3 -0.296 3.665 3.960 0.001 0.000 0.248 220 G C 0.516 175.341 174.900 -0.126 0.000 0.991 220 G CA 0.546 45.522 45.100 -0.206 0.000 0.689 220 G HN 0.477 nan 8.290 nan 0.000 0.522 221 E N -0.922 119.227 120.200 -0.085 0.000 2.318 221 E HA 0.124 4.474 4.350 0.001 0.000 0.193 221 E C 1.058 177.656 176.600 -0.003 0.000 0.998 221 E CA 0.970 57.351 56.400 -0.031 0.000 0.859 221 E CB 0.419 30.113 29.700 -0.010 0.000 0.812 221 E HN 0.335 nan 8.360 nan 0.000 0.492 222 T N -1.020 113.538 114.554 0.007 0.000 2.861 222 T HA 0.462 4.813 4.350 0.001 0.000 0.287 222 T C 0.305 175.075 174.700 0.117 0.000 1.003 222 T CA -0.291 61.862 62.100 0.087 0.000 0.977 222 T CB 1.672 70.633 68.868 0.154 0.000 0.996 222 T HN 0.005 nan 8.240 nan 0.000 0.448 223 A N 4.590 127.495 122.820 0.142 0.000 2.119 223 A HA 0.405 4.725 4.320 0.001 0.000 0.217 223 A C 0.762 178.574 177.584 0.380 0.000 1.153 223 A CA 0.794 52.941 52.037 0.184 0.000 0.692 223 A CB -0.241 18.836 19.000 0.128 0.000 0.799 223 A HN 0.748 nan 8.150 nan 0.000 0.458 224 M N -2.288 117.540 119.600 0.380 0.000 2.520 224 M HA 0.443 4.923 4.480 0.001 0.000 0.283 224 M C -0.711 175.675 176.300 0.142 0.000 1.237 224 M CA -0.219 55.255 55.300 0.290 0.000 0.885 224 M CB 2.573 35.250 32.600 0.129 0.000 1.727 224 M HN 0.051 nan 8.290 nan 0.000 0.468 225 T N 1.087 115.544 114.554 -0.161 0.000 2.816 225 T HA 0.789 5.140 4.350 0.001 0.000 0.299 225 T C -1.960 172.657 174.700 -0.139 0.000 1.230 225 T CA -0.539 61.470 62.100 -0.151 0.000 1.007 225 T CB 1.480 70.121 68.868 -0.377 0.000 1.289 225 T HN 0.575 nan 8.240 nan 0.000 0.508 226 I N 3.550 124.104 120.570 -0.027 0.000 2.418 226 I HA 0.548 4.719 4.170 0.001 0.000 0.287 226 I C -0.268 175.945 176.117 0.159 0.000 1.008 226 I CA -0.700 60.592 61.300 -0.014 0.000 1.104 226 I CB 1.629 39.528 38.000 -0.170 0.000 1.264 226 I HN 0.500 nan 8.210 nan 0.000 0.438 227 N N 2.989 121.742 118.700 0.088 0.000 3.179 227 N HA 0.514 5.255 4.740 0.001 0.000 0.250 227 N C -0.886 174.499 175.510 -0.208 0.000 1.507 227 N CA -0.349 52.777 53.050 0.127 0.000 0.883 227 N CB 2.324 40.811 38.487 -0.000 0.000 1.435 227 N HN 0.627 nan 8.380 nan 0.000 0.532 228 G N 0.031 108.341 108.800 -0.817 0.000 2.552 228 G HA2 0.466 4.427 3.960 0.001 0.000 0.318 228 G HA3 0.466 4.427 3.960 0.001 0.000 0.318 228 G C -1.910 171.992 174.900 -1.664 0.000 1.240 228 G CA -1.078 43.137 45.100 -1.475 0.000 1.002 228 G HN 0.343 nan 8.290 nan 0.000 0.493 229 P HA -0.107 nan 4.420 nan 0.000 0.216 229 P C 1.391 177.858 177.300 -1.389 0.000 1.150 229 P CA 1.666 63.467 63.100 -2.165 0.000 0.837 229 P CB -0.012 30.827 31.700 -1.435 0.000 0.786 230 W N 0.002 120.998 121.300 -0.506 0.000 2.364 230 W HA -0.039 4.622 4.660 0.001 0.000 0.281 230 W C 1.807 178.229 176.519 -0.161 0.000 1.219 230 W CA 0.997 58.183 57.345 -0.266 0.000 1.220 230 W CB -1.966 27.390 29.460 -0.174 0.000 1.127 230 W HN -0.134 nan 8.180 nan 0.000 0.556 231 A N -0.118 122.396 122.820 -0.511 0.000 2.208 231 A HA 0.050 4.371 4.320 0.001 0.000 0.209 231 A C 1.509 179.103 177.584 0.017 0.000 1.161 231 A CA 0.733 52.708 52.037 -0.103 0.000 0.782 231 A CB -1.123 17.789 19.000 -0.146 0.000 0.816 231 A HN 0.415 nan 8.150 nan 0.000 0.477 232 W N 0.589 121.814 121.300 -0.125 0.000 2.388 232 W HA -0.047 4.614 4.660 0.001 0.000 0.294 232 W C 2.343 178.836 176.519 -0.043 0.000 1.212 232 W CA 0.611 57.892 57.345 -0.108 0.000 1.271 232 W CB -1.537 27.930 29.460 0.011 0.000 1.126 232 W HN 0.323 nan 8.180 nan 0.000 0.535 233 S N 0.954 116.778 115.700 0.206 0.000 2.365 233 S HA -0.217 4.254 4.470 0.001 0.000 0.225 233 S C 1.652 176.307 174.600 0.093 0.000 1.039 233 S CA 1.797 60.079 58.200 0.137 0.000 1.033 233 S CB -0.516 62.735 63.200 0.085 0.000 0.887 233 S HN 0.244 nan 8.310 nan 0.000 0.447 234 N N 1.313 120.061 118.700 0.079 0.000 2.244 234 N HA 0.063 4.804 4.740 0.001 0.000 0.183 234 N C 1.568 177.098 175.510 0.035 0.000 1.016 234 N CA 0.768 53.855 53.050 0.060 0.000 0.866 234 N CB -0.418 38.117 38.487 0.079 0.000 0.980 234 N HN 0.432 nan 8.380 nan 0.000 0.430 235 I N 0.741 121.304 120.570 -0.011 0.000 2.315 235 I HA -0.195 3.976 4.170 0.001 0.000 0.248 235 I C 1.409 177.517 176.117 -0.015 0.000 1.117 235 I CA 0.933 62.169 61.300 -0.106 0.000 1.404 235 I CB -0.211 37.487 38.000 -0.504 0.000 1.071 235 I HN -0.057 nan 8.210 nan 0.000 0.419 236 D N 0.711 121.154 120.400 0.071 0.000 2.149 236 D HA -0.184 4.457 4.640 0.001 0.000 0.198 236 D C 2.309 178.665 176.300 0.093 0.000 0.990 236 D CA 2.115 56.208 54.000 0.155 0.000 0.839 236 D CB -0.306 40.592 40.800 0.163 0.000 0.948 236 D HN 0.399 nan 8.370 nan 0.000 0.460 237 T N -1.776 112.816 114.554 0.064 0.000 3.055 237 T HA -0.016 4.335 4.350 0.001 0.000 0.265 237 T C 1.225 175.945 174.700 0.033 0.000 1.111 237 T CA 0.507 62.634 62.100 0.045 0.000 1.118 237 T CB -0.109 68.782 68.868 0.039 0.000 0.909 237 T HN 0.102 nan 8.240 nan 0.000 0.501 238 S N 0.812 116.530 115.700 0.029 0.000 2.641 238 S HA 0.364 4.835 4.470 0.001 0.000 0.261 238 S C 0.827 175.434 174.600 0.011 0.000 1.257 238 S CA -0.885 57.321 58.200 0.010 0.000 0.983 238 S CB 0.687 63.881 63.200 -0.009 0.000 0.990 238 S HN 0.108 nan 8.310 nan 0.000 0.572 239 K N 0.188 120.582 120.400 -0.010 0.000 2.417 239 K HA 0.298 4.619 4.320 0.001 0.000 0.196 239 K C -0.266 176.323 176.600 -0.019 0.000 1.023 239 K CA -0.045 56.236 56.287 -0.010 0.000 1.122 239 K CB -0.373 32.115 32.500 -0.019 0.000 0.850 239 K HN 0.424 nan 8.250 nan 0.000 0.521 240 V N 2.518 122.415 119.914 -0.029 0.000 2.555 240 V HA 0.022 4.143 4.120 0.001 0.000 0.286 240 V C 0.639 176.772 176.094 0.064 0.000 1.044 240 V CA -0.496 61.774 62.300 -0.050 0.000 1.026 240 V CB 0.650 32.363 31.823 -0.183 0.000 0.981 240 V HN 0.281 nan 8.190 nan 0.000 0.480 241 N N 4.238 122.944 118.700 0.011 0.000 2.406 241 N HA 0.335 5.076 4.740 0.001 0.000 0.251 241 N C -1.060 174.447 175.510 -0.004 0.000 1.069 241 N CA -0.501 52.544 53.050 -0.009 0.000 0.947 241 N CB 0.520 38.973 38.487 -0.058 0.000 1.111 241 N HN 0.704 nan 8.380 nan 0.000 0.497 242 Y N 1.373 121.574 120.300 -0.165 0.000 2.633 242 Y HA 0.850 5.399 4.550 -0.001 0.000 0.339 242 Y C -0.222 175.422 175.900 -0.427 0.000 1.045 242 Y CA -1.180 56.772 58.100 -0.248 0.000 1.098 242 Y CB 0.838 39.281 38.460 -0.029 0.000 1.296 242 Y HN 0.275 nan 8.280 nan 0.000 0.494 243 G N 0.091 108.461 108.800 -0.717 0.000 2.569 243 G HA2 0.615 4.576 3.960 0.001 0.000 0.300 243 G HA3 0.615 4.576 3.960 0.001 0.000 0.300 243 G C -2.172 172.565 174.900 -0.272 0.000 1.269 243 G CA -1.188 43.465 45.100 -0.745 0.000 0.959 243 G HN 0.674 nan 8.290 nan 0.000 0.478 244 V N 0.216 120.089 119.914 -0.068 0.000 2.531 244 V HA 0.777 4.898 4.120 0.001 0.000 0.301 244 V C 0.144 176.308 176.094 0.117 0.000 1.034 244 V CA -0.388 61.936 62.300 0.041 0.000 0.865 244 V CB 1.390 33.137 31.823 -0.126 0.000 0.995 244 V HN 1.009 nan 8.190 nan 0.000 0.424 245 T N 2.764 117.405 114.554 0.144 0.000 2.654 245 T HA 0.572 4.923 4.350 0.001 0.000 0.289 245 T C -0.778 173.932 174.700 0.016 0.000 1.062 245 T CA -0.338 61.803 62.100 0.068 0.000 1.041 245 T CB 1.825 70.712 68.868 0.031 0.000 1.417 245 T HN 0.335 nan 8.240 nan 0.000 0.510 246 V N 2.913 122.815 119.914 -0.020 0.000 2.673 246 V HA 0.220 4.341 4.120 0.001 0.000 0.303 246 V C 0.753 176.810 176.094 -0.063 0.000 1.046 246 V CA -0.075 62.207 62.300 -0.029 0.000 1.126 246 V CB -0.123 31.677 31.823 -0.039 0.000 0.934 246 V HN 0.632 nan 8.190 nan 0.000 0.487 247 L N 6.107 127.301 121.223 -0.049 0.000 2.467 247 L HA 0.236 4.577 4.340 0.001 0.000 0.270 247 L C -1.972 174.823 176.870 -0.125 0.000 1.205 247 L CA -1.287 53.498 54.840 -0.092 0.000 0.828 247 L CB 0.134 42.185 42.059 -0.013 0.000 1.101 247 L HN 0.469 nan 8.230 nan 0.000 0.479 248 P HA 0.049 nan 4.420 nan 0.000 0.269 248 P C -0.627 176.677 177.300 0.006 0.000 1.215 248 P CA -0.330 62.591 63.100 -0.298 0.000 0.780 248 P CB 0.452 31.661 31.700 -0.819 0.000 0.898 249 T N -0.948 113.648 114.554 0.070 0.000 2.874 249 T HA 0.548 4.899 4.350 0.001 0.000 0.281 249 T C -0.759 174.141 174.700 0.333 0.000 0.994 249 T CA -0.390 61.809 62.100 0.164 0.000 1.015 249 T CB 0.336 69.240 68.868 0.059 0.000 1.028 249 T HN 0.176 nan 8.240 nan 0.000 0.523 250 F N 1.487 121.468 119.950 0.051 0.000 2.518 250 F HA 0.475 5.003 4.527 0.001 0.000 0.323 250 F C 0.494 176.238 175.800 -0.093 0.000 1.129 250 F CA -1.497 56.458 58.000 -0.076 0.000 0.920 250 F CB 1.204 40.054 39.000 -0.250 0.000 1.160 250 F HN 0.881 nan 8.300 nan 0.000 0.440 251 K N 4.392 124.414 120.400 -0.630 0.000 3.035 251 K HA -0.217 4.104 4.320 0.001 0.000 0.262 251 K C 0.930 177.384 176.600 -0.244 0.000 1.024 251 K CA 0.871 56.842 56.287 -0.526 0.000 0.748 251 K CB -1.742 30.315 32.500 -0.737 0.000 1.247 251 K HN 1.427 nan 8.250 nan 0.000 0.482 252 G N -0.584 108.133 108.800 -0.139 0.000 2.184 252 G HA2 -0.319 3.642 3.960 0.001 0.000 0.264 252 G HA3 -0.319 3.642 3.960 0.001 0.000 0.264 252 G C -0.043 174.829 174.900 -0.047 0.000 0.975 252 G CA 0.713 45.769 45.100 -0.074 0.000 0.642 252 G HN 0.323 nan 8.290 nan 0.000 0.536 253 Q N 0.238 120.013 119.800 -0.042 0.000 2.226 253 Q HA 0.506 4.847 4.340 0.001 0.000 0.256 253 Q C -2.605 173.417 176.000 0.036 0.000 0.962 253 Q CA -2.151 53.646 55.803 -0.010 0.000 0.887 253 Q CB 1.584 30.311 28.738 -0.018 0.000 1.282 253 Q HN 0.178 nan 8.270 nan 0.000 0.449 254 P HA 0.081 nan 4.420 nan 0.000 0.271 254 P C -0.443 176.892 177.300 0.058 0.000 1.216 254 P CA 0.089 63.214 63.100 0.041 0.000 0.776 254 P CB 0.619 32.331 31.700 0.020 0.000 0.881 255 S N 2.416 118.173 115.700 0.096 0.000 2.568 255 S HA 0.090 4.560 4.470 0.001 0.000 0.282 255 S C 0.308 174.925 174.600 0.028 0.000 1.338 255 S CA -0.014 58.238 58.200 0.087 0.000 1.045 255 S CB -0.082 63.225 63.200 0.179 0.000 0.873 255 S HN 0.286 nan 8.310 nan 0.000 0.516 256 K N 3.250 123.635 120.400 -0.026 0.000 2.562 256 K HA 0.272 4.593 4.320 0.001 0.000 0.206 256 K C -2.649 173.970 176.600 0.031 0.000 1.033 256 K CA -1.711 54.571 56.287 -0.009 0.000 1.029 256 K CB 1.197 33.668 32.500 -0.049 0.000 1.393 256 K HN 0.405 nan 8.250 nan 0.000 0.539 257 P HA 0.004 nan 4.420 nan 0.000 0.271 257 P C -0.569 176.915 177.300 0.307 0.000 1.218 257 P CA -0.275 62.911 63.100 0.143 0.000 0.780 257 P CB 0.545 32.280 31.700 0.058 0.000 0.901 258 F N 2.268 122.398 119.950 0.300 0.000 2.467 258 F HA 0.109 4.637 4.527 0.001 0.000 0.362 258 F C 0.419 176.393 175.800 0.290 0.000 1.090 258 F CA -0.689 57.504 58.000 0.322 0.000 1.202 258 F CB 0.462 39.658 39.000 0.326 0.000 1.113 258 F HN -0.004 nan 8.300 nan 0.000 0.541 259 V N 4.748 124.990 119.914 0.547 0.000 2.432 259 V HA 0.596 4.717 4.120 0.001 0.000 0.275 259 V C 0.552 176.901 176.094 0.425 0.000 1.043 259 V CA -0.564 61.977 62.300 0.402 0.000 0.925 259 V CB 0.918 32.927 31.823 0.310 0.000 0.985 259 V HN 0.863 nan 8.190 nan 0.000 0.466 260 G N 3.097 112.133 108.800 0.392 0.000 2.420 260 G HA2 0.618 4.579 3.960 0.001 0.000 0.331 260 G HA3 0.618 4.579 3.960 0.001 0.000 0.331 260 G C -1.242 173.845 174.900 0.311 0.000 1.168 260 G CA -0.533 44.798 45.100 0.386 0.000 0.936 260 G HN 0.534 nan 8.290 nan 0.000 0.479 261 V N 2.714 122.865 119.914 0.394 0.000 2.350 261 V HA 0.229 4.350 4.120 0.001 0.000 0.285 261 V C 0.053 176.218 176.094 0.117 0.000 1.014 261 V CA -0.779 61.600 62.300 0.132 0.000 0.831 261 V CB 1.144 32.912 31.823 -0.092 0.000 1.000 261 V HN 0.733 nan 8.190 nan 0.000 0.433 262 L N 5.797 127.056 121.223 0.059 0.000 2.559 262 L HA 0.304 4.644 4.340 0.001 0.000 0.274 262 L C 0.315 177.208 176.870 0.038 0.000 1.205 262 L CA 1.363 56.234 54.840 0.051 0.000 0.907 262 L CB 0.417 42.512 42.059 0.060 0.000 1.153 262 L HN 0.739 nan 8.230 nan 0.000 0.490 263 S N 3.235 118.945 115.700 0.016 0.000 2.595 263 S HA 0.904 5.375 4.470 0.001 0.000 0.281 263 S C -0.905 173.513 174.600 -0.303 0.000 1.117 263 S CA -0.324 57.743 58.200 -0.221 0.000 0.873 263 S CB 1.869 64.743 63.200 -0.542 0.000 1.108 263 S HN 0.930 nan 8.310 nan 0.000 0.477 264 A N 1.227 123.790 122.820 -0.429 0.000 2.311 264 A HA 0.796 5.117 4.320 0.001 0.000 0.306 264 A C 0.134 177.589 177.584 -0.214 0.000 1.189 264 A CA -0.565 51.111 52.037 -0.601 0.000 0.791 264 A CB 0.584 19.026 19.000 -0.929 0.000 1.172 264 A HN 0.909 nan 8.150 nan 0.000 0.481 265 G N 0.921 109.724 108.800 0.005 0.000 2.471 265 G HA2 0.609 4.570 3.960 0.001 0.000 0.332 265 G HA3 0.609 4.570 3.960 0.001 0.000 0.332 265 G C -0.627 174.312 174.900 0.066 0.000 1.176 265 G CA -0.670 44.536 45.100 0.177 0.000 0.949 265 G HN 0.671 nan 8.290 nan 0.000 0.488 266 I N 1.601 122.229 120.570 0.098 0.000 2.339 266 I HA 0.132 4.303 4.170 0.001 0.000 0.290 266 I C -0.019 176.142 176.117 0.074 0.000 0.994 266 I CA -0.946 60.390 61.300 0.061 0.000 1.191 266 I CB 1.550 39.601 38.000 0.084 0.000 1.343 266 I HN 0.346 nan 8.210 nan 0.000 0.458 267 N N 4.596 123.328 118.700 0.054 0.000 2.365 267 N HA -0.037 4.704 4.740 0.001 0.000 0.265 267 N C 0.944 176.482 175.510 0.047 0.000 1.288 267 N CA 0.377 53.485 53.050 0.096 0.000 0.869 267 N CB 1.389 39.899 38.487 0.039 0.000 1.071 267 N HN 0.808 nan 8.380 nan 0.000 0.480 268 A N 3.967 126.817 122.820 0.049 0.000 2.024 268 A HA -0.068 4.253 4.320 0.001 0.000 0.220 268 A C 1.594 179.172 177.584 -0.009 0.000 1.164 268 A CA 1.764 53.813 52.037 0.021 0.000 0.643 268 A CB -0.276 18.734 19.000 0.017 0.000 0.806 268 A HN 0.733 nan 8.150 nan 0.000 0.451 269 A N -0.597 122.203 122.820 -0.034 0.000 2.462 269 A HA 0.466 4.787 4.320 0.001 0.000 0.261 269 A C 0.925 178.481 177.584 -0.047 0.000 1.323 269 A CA 0.446 52.455 52.037 -0.048 0.000 0.913 269 A CB -0.490 18.465 19.000 -0.075 0.000 1.028 269 A HN 0.334 nan 8.150 nan 0.000 0.511 270 S N 1.424 117.103 115.700 -0.035 0.000 2.523 270 S HA 0.354 4.825 4.470 0.001 0.000 0.275 270 S C -1.268 173.315 174.600 -0.028 0.000 1.281 270 S CA -1.133 57.044 58.200 -0.040 0.000 1.050 270 S CB 0.819 63.998 63.200 -0.035 0.000 0.937 270 S HN 0.354 nan 8.310 nan 0.000 0.492 271 P HA 0.110 nan 4.420 nan 0.000 0.249 271 P C -0.698 176.594 177.300 -0.014 0.000 1.229 271 P CA 0.216 63.303 63.100 -0.022 0.000 0.788 271 P CB -0.513 31.171 31.700 -0.026 0.000 1.072 272 N N -1.214 117.477 118.700 -0.015 0.000 2.687 272 N HA 0.154 4.895 4.740 0.001 0.000 0.275 272 N C 0.446 175.956 175.510 0.000 0.000 1.789 272 N CA -0.635 52.413 53.050 -0.004 0.000 0.806 272 N CB 0.267 38.750 38.487 -0.006 0.000 1.256 272 N HN -0.240 nan 8.380 nan 0.000 0.500 273 K N -0.336 120.069 120.400 0.008 0.000 2.288 273 K HA -0.086 4.235 4.320 0.001 0.000 0.201 273 K C 1.051 177.671 176.600 0.033 0.000 1.048 273 K CA 0.826 57.125 56.287 0.020 0.000 0.956 273 K CB 0.257 32.773 32.500 0.026 0.000 0.746 273 K HN 0.251 nan 8.250 nan 0.000 0.461 274 E N 1.355 121.576 120.200 0.035 0.000 2.046 274 E HA -0.048 4.303 4.350 0.001 0.000 0.190 274 E C 1.695 178.336 176.600 0.069 0.000 0.982 274 E CA 0.937 57.365 56.400 0.047 0.000 0.800 274 E CB -0.053 29.673 29.700 0.043 0.000 0.756 274 E HN 0.165 nan 8.360 nan 0.000 0.449 275 L N -0.263 121.007 121.223 0.079 0.000 2.275 275 L HA -0.017 4.324 4.340 0.001 0.000 0.215 275 L C 2.332 179.231 176.870 0.048 0.000 1.119 275 L CA 0.805 55.733 54.840 0.147 0.000 0.790 275 L CB -0.550 41.605 42.059 0.160 0.000 0.919 275 L HN 0.142 nan 8.230 nan 0.000 0.443 276 A N 0.747 123.567 122.820 0.000 0.000 1.854 276 A HA -0.225 4.096 4.320 0.001 0.000 0.214 276 A C 2.417 179.993 177.584 -0.013 0.000 1.192 276 A CA 1.713 53.730 52.037 -0.034 0.000 0.611 276 A CB -0.433 18.557 19.000 -0.017 0.000 0.832 276 A HN 0.299 nan 8.150 nan 0.000 0.442 277 K N 0.042 120.448 120.400 0.009 0.000 2.152 277 K HA -0.216 4.104 4.320 0.001 0.000 0.206 277 K C 1.734 178.273 176.600 -0.103 0.000 1.048 277 K CA 1.849 58.118 56.287 -0.030 0.000 0.933 277 K CB -0.167 32.359 32.500 0.043 0.000 0.721 277 K HN 0.673 nan 8.250 nan 0.000 0.447 278 E N -0.460 119.747 120.200 0.012 0.000 2.112 278 E HA -0.137 4.213 4.350 0.001 0.000 0.190 278 E C 1.816 178.482 176.600 0.110 0.000 0.979 278 E CA 0.770 57.228 56.400 0.097 0.000 0.814 278 E CB -0.193 29.656 29.700 0.249 0.000 0.762 278 E HN 0.300 nan 8.360 nan 0.000 0.460 279 F N 1.808 121.613 119.950 -0.242 0.000 2.102 279 F HA -0.162 4.365 4.527 0.001 0.000 0.298 279 F C 1.867 177.538 175.800 -0.214 0.000 1.105 279 F CA 1.344 59.027 58.000 -0.529 0.000 1.239 279 F CB -0.049 38.374 39.000 -0.961 0.000 0.991 279 F HN -0.106 nan 8.300 nan 0.000 0.474 280 L N -0.267 120.796 121.223 -0.267 0.000 2.072 280 L HA -0.120 4.221 4.340 0.001 0.000 0.205 280 L C 2.355 178.947 176.870 -0.464 0.000 1.079 280 L CA 1.467 56.054 54.840 -0.422 0.000 0.752 280 L CB -0.620 41.092 42.059 -0.577 0.000 0.906 280 L HN 0.147 nan 8.230 nan 0.000 0.436 281 E N -0.090 119.785 120.200 -0.542 0.000 2.170 281 E HA -0.076 4.274 4.350 0.001 0.000 0.191 281 E C 1.246 177.742 176.600 -0.174 0.000 0.981 281 E CA 0.783 56.789 56.400 -0.657 0.000 0.830 281 E CB 0.127 29.149 29.700 -1.131 0.000 0.775 281 E HN 0.575 nan 8.360 nan 0.000 0.470 282 N N -1.300 117.364 118.700 -0.060 0.000 2.205 282 N HA 0.059 4.800 4.740 0.001 0.000 0.201 282 N C 0.332 175.775 175.510 -0.112 0.000 1.128 282 N CA 0.084 53.148 53.050 0.023 0.000 0.867 282 N CB 0.557 39.127 38.487 0.138 0.000 0.996 282 N HN 0.040 nan 8.380 nan 0.000 0.503 283 Y N -0.368 119.814 120.300 -0.197 0.000 3.105 283 Y HA 0.201 4.752 4.550 0.001 0.000 0.216 283 Y C 1.629 177.327 175.900 -0.336 0.000 0.943 283 Y CA -0.423 57.532 58.100 -0.242 0.000 1.535 283 Y CB -0.671 37.610 38.460 -0.298 0.000 1.475 283 Y HN -0.142 nan 8.280 nan 0.000 0.435 284 L N 0.819 121.795 121.223 -0.412 0.000 1.970 284 L HA -0.099 4.242 4.340 0.001 0.000 0.212 284 L C 0.862 177.634 176.870 -0.164 0.000 1.071 284 L CA 1.962 56.608 54.840 -0.322 0.000 0.751 284 L CB -0.924 40.925 42.059 -0.349 0.000 0.889 284 L HN 0.202 nan 8.230 nan 0.000 0.432 285 L N 1.281 122.441 121.223 -0.105 0.000 2.672 285 L HA 0.168 4.509 4.340 0.001 0.000 0.238 285 L C -0.034 176.829 176.870 -0.011 0.000 1.392 285 L CA 0.005 54.836 54.840 -0.016 0.000 1.238 285 L CB -1.355 40.798 42.059 0.157 0.000 1.548 285 L HN 0.453 nan 8.230 nan 0.000 0.423 286 T N -6.436 108.068 114.554 -0.083 0.000 2.883 286 T HA 0.279 4.630 4.350 0.001 0.000 0.296 286 T C 0.589 175.224 174.700 -0.108 0.000 1.117 286 T CA -0.885 61.170 62.100 -0.074 0.000 1.006 286 T CB 1.969 70.779 68.868 -0.096 0.000 1.191 286 T HN -0.052 nan 8.240 nan 0.000 0.508 287 D N 0.653 121.026 120.400 -0.044 0.000 2.149 287 D HA -0.129 4.512 4.640 0.001 0.000 0.198 287 D C 2.050 178.311 176.300 -0.066 0.000 0.990 287 D CA 1.441 55.444 54.000 0.004 0.000 0.839 287 D CB 0.141 41.008 40.800 0.112 0.000 0.948 287 D HN 0.779 nan 8.370 nan 0.000 0.460 288 E N 0.216 120.382 120.200 -0.058 0.000 2.112 288 E HA -0.054 4.296 4.350 0.001 0.000 0.190 288 E C 2.306 178.856 176.600 -0.083 0.000 0.979 288 E CA 0.978 57.349 56.400 -0.049 0.000 0.814 288 E CB -0.860 28.820 29.700 -0.034 0.000 0.762 288 E HN 0.275 nan 8.360 nan 0.000 0.460 289 G N 2.277 111.007 108.800 -0.117 0.000 2.404 289 G HA2 -0.172 3.789 3.960 0.001 0.000 0.215 289 G HA3 -0.172 3.789 3.960 0.001 0.000 0.215 289 G C 1.821 176.621 174.900 -0.165 0.000 1.174 289 G CA 0.778 45.808 45.100 -0.118 0.000 0.780 289 G HN 0.145 nan 8.290 nan 0.000 0.537 290 L N 0.224 121.273 121.223 -0.291 0.000 2.056 290 L HA -0.036 4.305 4.340 0.001 0.000 0.207 290 L C 2.748 179.382 176.870 -0.394 0.000 1.078 290 L CA 1.540 56.126 54.840 -0.423 0.000 0.749 290 L CB -0.523 41.073 42.059 -0.772 0.000 0.901 290 L HN 0.379 nan 8.230 nan 0.000 0.433 291 E N 0.751 120.728 120.200 -0.371 0.000 2.097 291 E HA -0.270 4.080 4.350 0.001 0.000 0.196 291 E C 2.182 178.779 176.600 -0.006 0.000 1.000 291 E CA 1.423 57.795 56.400 -0.047 0.000 0.804 291 E CB 0.012 29.766 29.700 0.090 0.000 0.740 291 E HN 0.455 nan 8.360 nan 0.000 0.454 292 A N 0.306 123.106 122.820 -0.033 0.000 1.930 292 A HA -0.101 4.219 4.320 0.001 0.000 0.217 292 A C 2.348 179.923 177.584 -0.015 0.000 1.175 292 A CA 1.400 53.434 52.037 -0.005 0.000 0.627 292 A CB -0.410 18.593 19.000 0.005 0.000 0.815 292 A HN 0.226 nan 8.150 nan 0.000 0.443 293 V N 0.380 120.268 119.914 -0.045 0.000 2.283 293 V HA -0.209 3.912 4.120 0.001 0.000 0.243 293 V C 2.340 178.418 176.094 -0.027 0.000 1.039 293 V CA 2.105 64.375 62.300 -0.050 0.000 1.016 293 V CB -1.156 30.623 31.823 -0.073 0.000 0.650 293 V HN 0.680 nan 8.190 nan 0.000 0.449 294 N N 0.330 119.025 118.700 -0.007 0.000 2.137 294 N HA -0.229 4.511 4.740 0.001 0.000 0.190 294 N C 1.801 177.356 175.510 0.076 0.000 1.017 294 N CA 1.506 54.592 53.050 0.061 0.000 0.859 294 N CB -0.205 38.373 38.487 0.152 0.000 1.002 294 N HN 0.375 nan 8.380 nan 0.000 0.428 295 K N -0.508 119.929 120.400 0.062 0.000 2.211 295 K HA -0.131 4.190 4.320 0.001 0.000 0.203 295 K C 1.058 177.681 176.600 0.038 0.000 1.050 295 K CA 1.170 57.495 56.287 0.062 0.000 0.945 295 K CB -0.019 32.514 32.500 0.054 0.000 0.732 295 K HN 0.311 nan 8.250 nan 0.000 0.451 296 D N 0.423 120.826 120.400 0.004 0.000 2.214 296 D HA -0.007 4.634 4.640 0.001 0.000 0.217 296 D C -0.244 176.040 176.300 -0.027 0.000 0.973 296 D CA 1.188 55.169 54.000 -0.033 0.000 0.880 296 D CB 0.483 41.232 40.800 -0.085 0.000 1.031 296 D HN -0.109 nan 8.370 nan 0.000 0.468 297 K N -0.043 120.342 120.400 -0.025 0.000 2.535 297 K HA 0.411 4.732 4.320 0.001 0.000 0.250 297 K C -2.711 173.899 176.600 0.017 0.000 0.948 297 K CA -1.963 54.324 56.287 0.001 0.000 0.796 297 K CB 2.848 35.333 32.500 -0.024 0.000 1.216 297 K HN -0.111 nan 8.250 nan 0.000 0.432 298 P HA -0.044 nan 4.420 nan 0.000 0.262 298 P C 0.283 177.561 177.300 -0.036 0.000 1.182 298 P CA 0.280 63.377 63.100 -0.003 0.000 0.761 298 P CB 0.521 32.169 31.700 -0.087 0.000 0.795 299 L N 1.893 123.130 121.223 0.024 0.000 2.217 299 L HA 0.112 4.453 4.340 0.001 0.000 0.211 299 L C 1.385 178.279 176.870 0.040 0.000 1.107 299 L CA 1.392 56.256 54.840 0.040 0.000 0.783 299 L CB -0.596 41.502 42.059 0.064 0.000 0.919 299 L HN 0.669 nan 8.230 nan 0.000 0.442 300 G N -2.297 106.498 108.800 -0.009 0.000 2.352 300 G HA2 0.149 4.110 3.960 0.001 0.000 0.283 300 G HA3 0.149 4.110 3.960 0.001 0.000 0.283 300 G C 0.230 175.143 174.900 0.021 0.000 1.308 300 G CA -0.348 44.744 45.100 -0.013 0.000 0.892 300 G HN -0.089 nan 8.290 nan 0.000 0.504 301 G N -0.611 108.228 108.800 0.066 0.000 2.511 301 G HA2 0.450 4.411 3.960 0.001 0.000 0.217 301 G HA3 0.450 4.411 3.960 0.001 0.000 0.217 301 G C 0.825 175.791 174.900 0.110 0.000 1.133 301 G CA 2.106 47.275 45.100 0.115 0.000 0.792 301 G HN 2.005 nan 8.290 nan 0.000 0.539 302 S N -1.548 114.218 115.700 0.110 0.000 2.567 302 S HA 0.584 5.055 4.470 0.001 0.000 0.270 302 S C -0.958 173.725 174.600 0.137 0.000 1.152 302 S CA -0.287 57.980 58.200 0.111 0.000 0.835 302 S CB 1.727 64.973 63.200 0.076 0.000 1.115 302 S HN 0.845 nan 8.310 nan 0.000 0.459 303 V N -0.543 119.479 119.914 0.179 0.000 2.881 303 V HA 0.954 5.075 4.120 0.001 0.000 0.316 303 V C 1.265 177.468 176.094 0.182 0.000 1.070 303 V CA -0.382 62.026 62.300 0.179 0.000 0.976 303 V CB 0.882 32.869 31.823 0.272 0.000 1.038 303 V HN 1.511 nan 8.190 nan 0.000 0.446 304 A N 2.245 125.099 122.820 0.056 0.000 2.067 304 A HA 0.197 4.518 4.320 0.001 0.000 0.217 304 A C 1.137 178.720 177.584 -0.002 0.000 1.156 304 A CA 0.688 52.721 52.037 -0.007 0.000 0.683 304 A CB -0.460 18.378 19.000 -0.269 0.000 0.808 304 A HN 0.967 nan 8.150 nan 0.000 0.455 305 L N 0.915 122.133 121.223 -0.009 0.000 2.407 305 L HA 0.168 4.509 4.340 0.001 0.000 0.282 305 L C 1.081 177.939 176.870 -0.019 0.000 1.110 305 L CA 0.114 54.910 54.840 -0.073 0.000 0.863 305 L CB 0.298 42.335 42.059 -0.037 0.000 1.207 305 L HN 0.260 nan 8.230 nan 0.000 0.454 306 K N 1.379 121.616 120.400 -0.272 0.000 2.089 306 K HA -0.232 4.089 4.320 0.001 0.000 0.210 306 K C 2.045 178.620 176.600 -0.041 0.000 1.048 306 K CA 1.923 58.017 56.287 -0.322 0.000 0.926 306 K CB -0.190 32.010 32.500 -0.500 0.000 0.714 306 K HN 0.893 nan 8.250 nan 0.000 0.448 307 S N 0.006 115.691 115.700 -0.025 0.000 2.399 307 S HA -0.212 4.259 4.470 0.001 0.000 0.231 307 S C 2.024 176.687 174.600 0.105 0.000 1.022 307 S CA 1.012 59.231 58.200 0.032 0.000 0.983 307 S CB -0.460 62.755 63.200 0.024 0.000 0.803 307 S HN 0.420 nan 8.310 nan 0.000 0.480 308 Y N 2.079 122.383 120.300 0.007 0.000 2.397 308 Y HA 0.190 4.740 4.550 0.001 0.000 0.292 308 Y C 2.406 178.344 175.900 0.064 0.000 1.115 308 Y CA 1.251 59.369 58.100 0.030 0.000 1.208 308 Y CB -0.332 38.141 38.460 0.021 0.000 1.046 308 Y HN 0.316 nan 8.280 nan 0.000 0.552 309 E N 0.818 121.109 120.200 0.152 0.000 2.160 309 E HA -0.202 4.149 4.350 0.001 0.000 0.195 309 E C 1.791 178.412 176.600 0.036 0.000 0.991 309 E CA 1.741 58.218 56.400 0.129 0.000 0.810 309 E CB -0.200 29.707 29.700 0.345 0.000 0.742 309 E HN 0.437 nan 8.360 nan 0.000 0.466 310 E N 0.739 120.963 120.200 0.040 0.000 2.070 310 E HA -0.228 4.123 4.350 0.001 0.000 0.197 310 E C 2.050 178.620 176.600 -0.050 0.000 1.004 310 E CA 1.649 58.057 56.400 0.014 0.000 0.805 310 E CB -0.300 29.410 29.700 0.017 0.000 0.744 310 E HN 0.562 nan 8.360 nan 0.000 0.451 311 E N 0.733 120.855 120.200 -0.129 0.000 2.031 311 E HA -0.168 4.183 4.350 0.001 0.000 0.193 311 E C 2.287 178.783 176.600 -0.174 0.000 0.994 311 E CA 0.673 56.970 56.400 -0.173 0.000 0.800 311 E CB -0.282 29.251 29.700 -0.278 0.000 0.752 311 E HN 0.020 nan 8.360 nan 0.000 0.447 312 L N 1.226 122.296 121.223 -0.256 0.000 1.991 312 L HA -0.250 4.090 4.340 0.001 0.000 0.221 312 L C 1.853 178.704 176.870 -0.031 0.000 1.079 312 L CA 2.023 56.778 54.840 -0.142 0.000 0.778 312 L CB -0.535 41.467 42.059 -0.095 0.000 0.893 312 L HN 0.125 nan 8.230 nan 0.000 0.437 313 A N -0.437 122.374 122.820 -0.016 0.000 2.150 313 A HA -0.088 4.233 4.320 0.001 0.000 0.220 313 A C 1.677 179.256 177.584 -0.008 0.000 1.356 313 A CA 0.791 52.830 52.037 0.004 0.000 1.145 313 A CB -1.032 17.970 19.000 0.003 0.000 0.826 313 A HN 0.644 nan 8.150 nan 0.000 0.524 314 K N -0.089 120.301 120.400 -0.017 0.000 2.400 314 K HA 0.024 4.345 4.320 0.001 0.000 0.194 314 K C -0.188 176.397 176.600 -0.026 0.000 1.033 314 K CA 0.574 56.847 56.287 -0.024 0.000 1.021 314 K CB 0.143 32.623 32.500 -0.034 0.000 0.808 314 K HN 0.629 nan 8.250 nan 0.000 0.505 318 I N 1.851 122.479 120.570 0.097 0.000 2.252 318 I HA -0.107 4.064 4.170 0.001 0.000 0.245 318 I C 2.487 178.673 176.117 0.115 0.000 1.102 318 I CA 2.079 63.503 61.300 0.207 0.000 1.385 318 I CB -1.038 37.050 38.000 0.147 0.000 1.064 318 I HN 0.320 nan 8.210 nan 0.000 0.414 319 A N 1.020 123.870 122.820 0.049 0.000 1.908 319 A HA -0.156 4.164 4.320 0.001 0.000 0.218 319 A C 2.585 180.191 177.584 0.037 0.000 1.181 319 A CA 2.144 54.197 52.037 0.027 0.000 0.627 319 A CB -0.805 18.194 19.000 -0.001 0.000 0.818 319 A HN 0.418 nan 8.150 nan 0.000 0.445 320 A N -1.088 121.757 122.820 0.042 0.000 1.902 320 A HA -0.084 4.237 4.320 0.001 0.000 0.217 320 A C 2.302 179.936 177.584 0.083 0.000 1.181 320 A CA 2.303 54.370 52.037 0.051 0.000 0.623 320 A CB -1.291 17.738 19.000 0.048 0.000 0.818 320 A HN 0.441 nan 8.150 nan 0.000 0.443 321 T N 0.051 114.689 114.554 0.140 0.000 2.746 321 T HA -0.140 4.211 4.350 0.001 0.000 0.267 321 T C 1.878 176.634 174.700 0.093 0.000 1.039 321 T CA 1.718 63.905 62.100 0.146 0.000 1.142 321 T CB -0.243 68.750 68.868 0.209 0.000 0.866 321 T HN 0.280 nan 8.240 nan 0.000 0.444 322 M N 1.000 120.644 119.600 0.075 0.000 2.319 322 M HA 0.082 4.563 4.480 0.001 0.000 0.265 322 M C 2.212 178.525 176.300 0.022 0.000 1.068 322 M CA 0.915 56.239 55.300 0.040 0.000 1.118 322 M CB -1.041 31.569 32.600 0.017 0.000 1.395 322 M HN 0.401 nan 8.290 nan 0.000 0.435 323 E N 0.405 120.619 120.200 0.024 0.000 2.072 323 E HA -0.183 4.168 4.350 0.001 0.000 0.191 323 E C 1.658 178.271 176.600 0.021 0.000 0.985 323 E CA 0.998 57.405 56.400 0.012 0.000 0.801 323 E CB 0.132 29.837 29.700 0.008 0.000 0.750 323 E HN 0.437 nan 8.360 nan 0.000 0.452 324 N N 0.511 119.232 118.700 0.036 0.000 2.244 324 N HA -0.118 4.623 4.740 0.001 0.000 0.183 324 N C 1.718 177.262 175.510 0.056 0.000 1.016 324 N CA 1.131 54.207 53.050 0.042 0.000 0.866 324 N CB -0.206 38.310 38.487 0.048 0.000 0.980 324 N HN 0.242 nan 8.380 nan 0.000 0.430 325 A N 1.386 124.244 122.820 0.062 0.000 1.902 325 A HA -0.139 4.182 4.320 0.001 0.000 0.217 325 A C 2.100 179.716 177.584 0.053 0.000 1.181 325 A CA 1.119 53.203 52.037 0.078 0.000 0.623 325 A CB -0.336 18.710 19.000 0.077 0.000 0.818 325 A HN 0.147 nan 8.150 nan 0.000 0.443 326 Q N -0.130 119.681 119.800 0.018 0.000 2.226 326 Q HA -0.105 4.236 4.340 0.001 0.000 0.204 326 Q C 1.609 177.616 176.000 0.012 0.000 0.975 326 Q CA 1.553 57.353 55.803 -0.004 0.000 0.866 326 Q CB -0.268 28.456 28.738 -0.024 0.000 0.915 326 Q HN 0.730 nan 8.270 nan 0.000 0.440 327 K N -0.464 119.951 120.400 0.025 0.000 2.400 327 K HA 0.111 4.432 4.320 0.001 0.000 0.194 327 K C 1.108 177.735 176.600 0.044 0.000 1.033 327 K CA 0.420 56.723 56.287 0.026 0.000 1.021 327 K CB 0.436 32.949 32.500 0.022 0.000 0.808 327 K HN 0.118 nan 8.250 nan 0.000 0.505 328 G N 0.629 109.472 108.800 0.072 0.000 2.641 328 G HA2 0.218 4.179 3.960 0.001 0.000 0.239 328 G HA3 0.218 4.179 3.960 0.001 0.000 0.239 328 G C -1.147 173.839 174.900 0.144 0.000 1.402 328 G CA -0.285 44.882 45.100 0.112 0.000 1.046 328 G HN 0.096 nan 8.290 nan 0.000 0.565 329 E N -1.434 118.911 120.200 0.242 0.000 2.314 329 E HA 0.413 4.764 4.350 0.001 0.000 0.272 329 E C -1.016 175.861 176.600 0.461 0.000 0.884 329 E CA -0.822 55.758 56.400 0.300 0.000 0.753 329 E CB 2.576 32.453 29.700 0.296 0.000 1.213 329 E HN 0.387 nan 8.360 nan 0.000 0.432 330 I N 4.144 124.922 120.570 0.348 0.000 2.588 330 I HA 0.105 4.276 4.170 0.001 0.000 0.283 330 I C 0.138 176.481 176.117 0.375 0.000 1.119 330 I CA -0.144 61.363 61.300 0.345 0.000 1.419 330 I CB 0.420 38.558 38.000 0.229 0.000 1.394 330 I HN 0.663 nan 8.210 nan 0.000 0.562 331 M N 8.471 128.217 119.600 0.242 0.000 2.248 331 M HA 0.218 4.699 4.480 0.001 0.000 0.337 331 M C -2.173 174.119 176.300 -0.013 0.000 1.121 331 M CA -1.165 53.969 55.300 -0.276 0.000 1.155 331 M CB 0.050 32.351 32.600 -0.498 0.000 1.514 331 M HN 0.380 nan 8.290 nan 0.000 0.452 332 P HA 0.111 nan 4.420 nan 0.000 0.276 332 P C -0.466 176.723 177.300 -0.184 0.000 1.252 332 P CA -0.225 62.661 63.100 -0.357 0.000 0.802 332 P CB 0.460 31.569 31.700 -0.985 0.000 1.035 333 N N 1.055 119.741 118.700 -0.023 0.000 2.200 333 N HA 0.046 4.787 4.740 0.001 0.000 0.224 333 N C 0.324 175.834 175.510 -0.001 0.000 1.179 333 N CA -0.239 52.823 53.050 0.019 0.000 0.877 333 N CB -0.721 37.891 38.487 0.208 0.000 1.072 333 N HN 0.375 nan 8.380 nan 0.000 0.519 334 I N -2.021 118.501 120.570 -0.080 0.000 2.948 334 I HA 0.168 4.339 4.170 0.001 0.000 0.290 334 I C -1.486 174.570 176.117 -0.102 0.000 1.226 334 I CA -1.271 59.994 61.300 -0.059 0.000 1.413 334 I CB 0.178 38.044 38.000 -0.223 0.000 1.352 334 I HN -0.283 nan 8.210 nan 0.000 0.597 335 P HA -0.184 nan 4.420 nan 0.000 0.219 335 P C 0.914 178.167 177.300 -0.078 0.000 1.146 335 P CA 1.272 64.332 63.100 -0.067 0.000 0.808 335 P CB -0.094 31.601 31.700 -0.008 0.000 0.779 336 Q N -1.856 117.860 119.800 -0.139 0.000 2.482 336 Q HA 0.043 4.384 4.340 0.001 0.000 0.209 336 Q C 1.632 177.657 176.000 0.042 0.000 0.961 336 Q CA 0.697 56.453 55.803 -0.077 0.000 0.945 336 Q CB -0.862 27.770 28.738 -0.176 0.000 1.012 336 Q HN 0.307 nan 8.270 nan 0.000 0.515 337 M N 0.847 120.429 119.600 -0.030 0.000 2.159 337 M HA -0.102 4.378 4.480 0.001 0.000 0.263 337 M C 2.113 178.546 176.300 0.222 0.000 1.063 337 M CA 1.232 56.576 55.300 0.074 0.000 1.110 337 M CB -1.000 31.582 32.600 -0.029 0.000 1.374 337 M HN 0.267 nan 8.290 nan 0.000 0.411 338 S N 0.349 116.148 115.700 0.164 0.000 2.359 338 S HA -0.120 4.351 4.470 0.001 0.000 0.224 338 S C 2.001 176.750 174.600 0.248 0.000 1.035 338 S CA 1.605 59.923 58.200 0.198 0.000 1.018 338 S CB -0.104 63.136 63.200 0.067 0.000 0.876 338 S HN 0.516 nan 8.310 nan 0.000 0.448 339 A N 0.588 123.532 122.820 0.206 0.000 1.902 339 A HA 0.002 4.323 4.320 0.001 0.000 0.217 339 A C 1.975 179.722 177.584 0.273 0.000 1.181 339 A CA 1.637 53.810 52.037 0.227 0.000 0.623 339 A CB -1.077 18.037 19.000 0.191 0.000 0.818 339 A HN 0.691 nan 8.150 nan 0.000 0.443 340 F N -0.698 119.332 119.950 0.133 0.000 2.069 340 F HA -0.203 4.325 4.527 0.001 0.000 0.298 340 F C 2.037 177.842 175.800 0.008 0.000 1.113 340 F CA 1.757 59.746 58.000 -0.020 0.000 1.214 340 F CB -0.644 38.246 39.000 -0.184 0.000 0.978 340 F HN 0.400 nan 8.300 nan 0.000 0.474 341 W N -1.341 119.907 121.300 -0.086 0.000 2.388 341 W HA -0.203 4.458 4.660 0.002 0.000 0.294 341 W C 2.458 178.913 176.519 -0.106 0.000 1.212 341 W CA 1.051 58.277 57.345 -0.197 0.000 1.271 341 W CB -0.860 28.616 29.460 0.027 0.000 1.126 341 W HN 0.180 nan 8.180 nan 0.000 0.535 342 Y N 1.185 121.582 120.300 0.162 0.000 2.145 342 Y HA -0.265 4.286 4.550 0.001 0.000 0.286 342 Y C 2.350 178.274 175.900 0.040 0.000 1.145 342 Y CA 2.289 60.443 58.100 0.090 0.000 1.148 342 Y CB -0.881 37.623 38.460 0.074 0.000 0.981 342 Y HN -0.094 nan 8.280 nan 0.000 0.507 343 A N -0.887 121.951 122.820 0.030 0.000 1.898 343 A HA -0.117 4.203 4.320 0.001 0.000 0.216 343 A C 2.297 179.802 177.584 -0.133 0.000 1.181 343 A CA 1.913 53.916 52.037 -0.055 0.000 0.620 343 A CB -1.221 17.806 19.000 0.045 0.000 0.819 343 A HN 0.337 nan 8.150 nan 0.000 0.442 344 V N -0.097 119.698 119.914 -0.199 0.000 2.548 344 V HA -0.185 3.936 4.120 0.001 0.000 0.249 344 V C 2.577 178.656 176.094 -0.025 0.000 1.055 344 V CA 2.015 64.230 62.300 -0.142 0.000 1.065 344 V CB -0.803 30.814 31.823 -0.343 0.000 0.681 344 V HN 0.691 nan 8.190 nan 0.000 0.462 345 R N 0.238 120.723 120.500 -0.025 0.000 2.083 345 R HA -0.181 4.160 4.340 0.001 0.000 0.237 345 R C 2.328 178.583 176.300 -0.076 0.000 1.137 345 R CA 2.308 58.408 56.100 -0.000 0.000 0.951 345 R CB -0.584 29.704 30.300 -0.019 0.000 0.851 345 R HN 0.485 nan 8.270 nan 0.000 0.434 346 T N 0.568 115.001 114.554 -0.202 0.000 2.708 346 T HA -0.101 4.250 4.350 0.001 0.000 0.266 346 T C 1.823 176.472 174.700 -0.085 0.000 1.037 346 T CA 1.353 63.341 62.100 -0.188 0.000 1.146 346 T CB -0.372 68.316 68.868 -0.300 0.000 0.865 346 T HN 0.493 nan 8.240 nan 0.000 0.435 347 A N 0.977 123.758 122.820 -0.064 0.000 1.883 347 A HA -0.080 4.241 4.320 0.001 0.000 0.217 347 A C 2.591 180.175 177.584 0.001 0.000 1.186 347 A CA 1.560 53.584 52.037 -0.022 0.000 0.624 347 A CB -1.072 17.923 19.000 -0.009 0.000 0.822 347 A HN 0.357 nan 8.150 nan 0.000 0.444 348 V N 0.033 119.963 119.914 0.026 0.000 2.358 348 V HA -0.237 3.884 4.120 0.001 0.000 0.246 348 V C 2.410 178.520 176.094 0.026 0.000 1.047 348 V CA 1.889 64.218 62.300 0.049 0.000 1.035 348 V CB -0.609 31.281 31.823 0.111 0.000 0.658 348 V HN 0.561 nan 8.190 nan 0.000 0.452 349 I N 0.456 121.034 120.570 0.014 0.000 2.226 349 I HA -0.210 3.961 4.170 0.001 0.000 0.245 349 I C 2.319 178.430 176.117 -0.009 0.000 1.100 349 I CA 1.398 62.699 61.300 0.001 0.000 1.374 349 I CB -0.407 37.588 38.000 -0.009 0.000 1.057 349 I HN 0.367 nan 8.210 nan 0.000 0.413 350 N N 1.094 119.785 118.700 -0.015 0.000 2.188 350 N HA -0.102 4.639 4.740 0.001 0.000 0.184 350 N C 1.843 177.347 175.510 -0.011 0.000 1.018 350 N CA 1.521 54.563 53.050 -0.014 0.000 0.858 350 N CB -0.386 38.092 38.487 -0.016 0.000 0.989 350 N HN 0.329 nan 8.380 nan 0.000 0.426 351 A N 0.810 123.625 122.820 -0.008 0.000 1.898 351 A HA 0.096 4.416 4.320 0.001 0.000 0.216 351 A C 2.320 179.895 177.584 -0.015 0.000 1.181 351 A CA 1.765 53.796 52.037 -0.010 0.000 0.620 351 A CB -0.887 18.109 19.000 -0.006 0.000 0.819 351 A HN 0.288 nan 8.150 nan 0.000 0.442 352 A N 0.305 123.117 122.820 -0.014 0.000 1.902 352 A HA -0.108 4.213 4.320 0.001 0.000 0.217 352 A C 2.445 180.013 177.584 -0.027 0.000 1.181 352 A CA 2.393 54.417 52.037 -0.023 0.000 0.623 352 A CB -0.835 18.152 19.000 -0.023 0.000 0.818 352 A HN 1.037 nan 8.150 nan 0.000 0.443 353 S N -2.403 113.285 115.700 -0.021 0.000 2.528 353 S HA 0.375 4.846 4.470 0.001 0.000 0.219 353 S C 1.444 176.033 174.600 -0.019 0.000 0.985 353 S CA 1.124 59.312 58.200 -0.021 0.000 0.914 353 S CB -0.086 63.104 63.200 -0.017 0.000 0.776 353 S HN 1.955 nan 8.310 nan 0.000 0.526 354 G N 1.861 110.650 108.800 -0.018 0.000 2.157 354 G HA2 -0.335 3.625 3.960 0.001 0.000 0.239 354 G HA3 -0.335 3.625 3.960 0.001 0.000 0.239 354 G C 0.783 175.675 174.900 -0.012 0.000 0.982 354 G CA 0.381 45.471 45.100 -0.016 0.000 0.650 354 G HN 0.595 nan 8.290 nan 0.000 0.527 355 R N 0.014 120.508 120.500 -0.011 0.000 2.120 355 R HA 0.095 4.436 4.340 0.001 0.000 0.234 355 R C 1.013 177.309 176.300 -0.006 0.000 1.123 355 R CA 1.797 57.893 56.100 -0.008 0.000 0.975 355 R CB -0.017 30.279 30.300 -0.007 0.000 0.866 355 R HN 0.562 nan 8.270 nan 0.000 0.446 356 Q N -0.537 119.259 119.800 -0.007 0.000 2.456 356 Q HA 0.208 4.549 4.340 0.001 0.000 0.283 356 Q C -1.028 174.968 176.000 -0.006 0.000 1.084 356 Q CA -0.695 55.106 55.803 -0.004 0.000 0.801 356 Q CB 2.352 31.088 28.738 -0.003 0.000 1.434 356 Q HN 0.210 nan 8.270 nan 0.000 0.419 357 T N -2.640 111.912 114.554 -0.004 0.000 2.816 357 T HA 0.215 4.566 4.350 0.001 0.000 0.282 357 T C 1.283 175.980 174.700 -0.004 0.000 0.993 357 T CA -0.653 61.444 62.100 -0.005 0.000 0.994 357 T CB 0.642 69.508 68.868 -0.003 0.000 1.025 357 T HN 0.307 nan 8.240 nan 0.000 0.529 358 V N 1.365 121.276 119.914 -0.005 0.000 2.255 358 V HA -0.179 3.942 4.120 0.001 0.000 0.247 358 V C 2.545 178.638 176.094 -0.002 0.000 1.051 358 V CA 2.307 64.604 62.300 -0.005 0.000 1.018 358 V CB -0.911 30.909 31.823 -0.005 0.000 0.641 358 V HN 0.890 nan 8.190 nan 0.000 0.445 359 D N -0.354 120.047 120.400 0.000 0.000 2.149 359 D HA -0.173 4.467 4.640 0.001 0.000 0.198 359 D C 2.236 178.537 176.300 0.002 0.000 0.990 359 D CA 1.392 55.393 54.000 0.001 0.000 0.839 359 D CB -0.194 40.608 40.800 0.003 0.000 0.948 359 D HN 0.590 nan 8.370 nan 0.000 0.460 360 E N 0.379 120.581 120.200 0.002 0.000 2.047 360 E HA -0.086 4.265 4.350 0.001 0.000 0.191 360 E C 2.154 178.756 176.600 0.004 0.000 0.987 360 E CA 0.948 57.351 56.400 0.004 0.000 0.799 360 E CB -0.078 29.624 29.700 0.003 0.000 0.752 360 E HN 0.204 nan 8.360 nan 0.000 0.449 361 A N 1.267 124.088 122.820 0.001 0.000 1.883 361 A HA -0.176 4.145 4.320 0.001 0.000 0.217 361 A C 2.196 179.780 177.584 0.001 0.000 1.186 361 A CA 1.236 53.273 52.037 -0.001 0.000 0.624 361 A CB -0.650 18.348 19.000 -0.003 0.000 0.822 361 A HN 0.132 nan 8.150 nan 0.000 0.444 362 L N -1.192 120.032 121.223 0.002 0.000 2.131 362 L HA -0.090 4.250 4.340 0.001 0.000 0.206 362 L C 2.628 179.501 176.870 0.004 0.000 1.087 362 L CA 1.022 55.864 54.840 0.003 0.000 0.767 362 L CB -0.404 41.654 42.059 -0.002 0.000 0.917 362 L HN 0.304 nan 8.230 nan 0.000 0.441 363 K N 0.385 120.788 120.400 0.005 0.000 2.026 363 K HA -0.202 4.119 4.320 0.001 0.000 0.208 363 K C 1.625 178.234 176.600 0.016 0.000 1.048 363 K CA 1.675 57.968 56.287 0.009 0.000 0.929 363 K CB -0.137 32.369 32.500 0.009 0.000 0.713 363 K HN 0.235 nan 8.250 nan 0.000 0.439 364 D N 0.190 120.599 120.400 0.016 0.000 2.097 364 D HA -0.130 4.511 4.640 0.001 0.000 0.195 364 D C 1.741 178.059 176.300 0.030 0.000 0.989 364 D CA 1.418 55.432 54.000 0.024 0.000 0.827 364 D CB -0.180 40.632 40.800 0.020 0.000 0.966 364 D HN 0.237 nan 8.370 nan 0.000 0.456 365 A N 0.590 123.422 122.820 0.020 0.000 1.883 365 A HA -0.269 4.051 4.320 0.001 0.000 0.217 365 A C 2.169 179.774 177.584 0.035 0.000 1.186 365 A CA 2.199 54.248 52.037 0.021 0.000 0.624 365 A CB -0.840 18.160 19.000 -0.001 0.000 0.822 365 A HN 0.214 nan 8.150 nan 0.000 0.444 366 Q N -0.425 119.390 119.800 0.026 0.000 2.096 366 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 366 Q C 1.992 178.019 176.000 0.046 0.000 0.982 366 Q CA 2.727 58.546 55.803 0.027 0.000 0.850 366 Q CB -0.837 27.906 28.738 0.009 0.000 0.901 366 Q HN 0.575 nan 8.270 nan 0.000 0.422 367 T N 0.183 114.763 114.554 0.044 0.000 2.777 367 T HA -0.080 4.271 4.350 0.001 0.000 0.266 367 T C 1.694 176.435 174.700 0.067 0.000 1.040 367 T CA 1.240 63.371 62.100 0.052 0.000 1.141 367 T CB -0.177 68.716 68.868 0.043 0.000 0.868 367 T HN 0.299 nan 8.240 nan 0.000 0.444 368 R N 0.302 120.847 120.500 0.074 0.000 2.083 368 R HA -0.023 4.318 4.340 0.001 0.000 0.237 368 R C 2.438 178.806 176.300 0.113 0.000 1.137 368 R CA 1.357 57.514 56.100 0.095 0.000 0.951 368 R CB -0.508 29.861 30.300 0.115 0.000 0.851 368 R HN 0.421 nan 8.270 nan 0.000 0.434 369 I N -0.059 120.585 120.570 0.123 0.000 2.252 369 I HA -0.227 3.944 4.170 0.001 0.000 0.245 369 I C 2.316 178.538 176.117 0.175 0.000 1.102 369 I CA 1.701 63.102 61.300 0.168 0.000 1.385 369 I CB -0.388 37.710 38.000 0.163 0.000 1.064 369 I HN 0.308 nan 8.210 nan 0.000 0.414 370 T N -2.663 111.971 114.554 0.133 0.000 3.065 370 T HA 0.136 4.487 4.350 0.001 0.000 0.252 370 T C 0.924 175.684 174.700 0.100 0.000 1.099 370 T CA -0.168 62.011 62.100 0.131 0.000 1.063 370 T CB 0.126 69.061 68.868 0.111 0.000 0.948 370 T HN -0.091 nan 8.240 nan 0.000 0.506 371 K N 0.000 120.451 120.400 0.085 0.000 2.780 371 K HA 0.000 4.321 4.320 0.001 0.000 0.191 371 K CA 0.000 56.327 56.287 0.066 0.000 0.838 371 K CB 0.000 32.534 32.500 0.057 0.000 1.064 371 K HN 0.000 nan 8.250 nan 0.000 0.543