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 3gcz_1_A DATA FIRST_RESID 7 DATA SEQUENCE MTPGEAWKKQ LNKLGKTQFE QYKRSCILEV DRTHARDSLE NGIQNGIAVS DATA SEQUENCE RGSAKLRWME ERGYVKPTGI VVDLGCGRGG WSYYAASLKN VKKVMAFTLG DATA SEQUENCE VQGHEKPIMR TTLGWNLIRF KDKTDVFNME VIPGDTLLCD IGESSPSIAV DATA SEQUENCE EEQRTLRVLN CAKQWLQEGN YTEFCIKVLC PYTPLIMEEL SRLQLKHGGG DATA SEQUENCE LVRVPLSRNS THEMYWVSGT RTDVVGTVSN VSRLLTRRML NKPQPPTLED DATA SEQUENCE DVILDMGTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.329 176.300 0.048 0.000 1.140 7 M CA 0.000 55.325 55.300 0.042 0.000 0.988 7 M CB 0.000 32.622 32.600 0.037 0.000 1.302 8 T N -0.854 113.740 114.554 0.067 0.000 2.813 8 T HA 0.350 4.701 4.350 0.003 0.000 0.297 8 T C -2.186 172.548 174.700 0.056 0.000 1.036 8 T CA -1.162 60.978 62.100 0.067 0.000 1.044 8 T CB 0.418 69.345 68.868 0.099 0.000 0.993 8 T HN 0.356 nan 8.240 nan 0.000 0.535 9 P HA 0.007 nan 4.420 nan 0.000 0.216 9 P C 1.791 179.121 177.300 0.049 0.000 1.150 9 P CA 1.260 64.392 63.100 0.053 0.000 0.837 9 P CB -0.427 31.303 31.700 0.051 0.000 0.786 10 G N -0.057 108.729 108.800 -0.022 0.000 2.402 10 G HA2 -0.229 3.733 3.960 0.003 0.000 0.216 10 G HA3 -0.229 3.733 3.960 0.003 0.000 0.216 10 G C 1.450 176.083 174.900 -0.446 0.000 1.162 10 G CA 0.525 45.421 45.100 -0.339 0.000 0.777 10 G HN 0.277 nan 8.290 nan 0.000 0.539 11 E N 0.471 120.600 120.200 -0.118 0.000 2.106 11 E HA 0.016 4.368 4.350 0.003 0.000 0.192 11 E C 2.901 179.517 176.600 0.027 0.000 0.984 11 E CA 0.672 57.105 56.400 0.056 0.000 0.806 11 E CB -0.138 29.655 29.700 0.155 0.000 0.750 11 E HN 0.404 nan 8.360 nan 0.000 0.458 12 A N 1.002 123.843 122.820 0.035 0.000 1.902 12 A HA -0.196 4.126 4.320 0.003 0.000 0.217 12 A C 1.898 179.502 177.584 0.034 0.000 1.181 12 A CA 1.366 53.422 52.037 0.031 0.000 0.623 12 A CB -1.029 17.995 19.000 0.041 0.000 0.818 12 A HN 0.571 nan 8.150 nan 0.000 0.443 13 W N 1.137 122.371 121.300 -0.109 0.000 2.335 13 W HA -0.240 4.420 4.660 0.001 0.000 0.311 13 W C 1.975 178.446 176.519 -0.080 0.000 1.213 13 W CA 2.375 59.663 57.345 -0.095 0.000 1.274 13 W CB -0.109 29.300 29.460 -0.085 0.000 1.148 13 W HN 0.206 nan 8.180 nan 0.000 0.498 14 K N 1.113 121.330 120.400 -0.306 0.000 2.057 14 K HA -0.185 4.137 4.320 0.003 0.000 0.207 14 K C 2.007 178.387 176.600 -0.367 0.000 1.049 14 K CA 1.919 57.870 56.287 -0.561 0.000 0.931 14 K CB -0.460 31.988 32.500 -0.087 0.000 0.714 14 K HN -0.019 nan 8.250 nan 0.000 0.440 15 K N 0.354 120.638 120.400 -0.193 0.000 2.057 15 K HA -0.128 4.193 4.320 0.003 0.000 0.207 15 K C 2.052 178.546 176.600 -0.178 0.000 1.049 15 K CA 1.220 57.425 56.287 -0.136 0.000 0.931 15 K CB -0.199 32.258 32.500 -0.072 0.000 0.714 15 K HN 0.276 nan 8.250 nan 0.000 0.440 16 Q N 0.766 120.433 119.800 -0.221 0.000 2.079 16 Q HA -0.086 4.256 4.340 0.003 0.000 0.200 16 Q C 2.241 178.063 176.000 -0.297 0.000 0.974 16 Q CA 0.743 56.411 55.803 -0.225 0.000 0.840 16 Q CB -0.568 28.048 28.738 -0.204 0.000 0.898 16 Q HN 0.203 nan 8.270 nan 0.000 0.430 17 L N 1.622 122.562 121.223 -0.471 0.000 2.079 17 L HA -0.156 4.185 4.340 0.003 0.000 0.210 17 L C 1.520 178.285 176.870 -0.176 0.000 1.081 17 L CA 1.656 56.248 54.840 -0.414 0.000 0.752 17 L CB -0.585 41.080 42.059 -0.658 0.000 0.896 17 L HN 0.117 nan 8.230 nan 0.000 0.433 18 N N -0.123 118.464 118.700 -0.189 0.000 2.453 18 N HA -0.120 4.621 4.740 0.003 0.000 0.183 18 N C 1.476 176.931 175.510 -0.091 0.000 1.041 18 N CA 0.853 53.834 53.050 -0.115 0.000 0.900 18 N CB -0.053 38.370 38.487 -0.108 0.000 0.961 18 N HN 0.508 nan 8.380 nan 0.000 0.443 19 K N -0.070 120.271 120.400 -0.099 0.000 2.400 19 K HA 0.147 4.469 4.320 0.003 0.000 0.194 19 K C 0.345 176.911 176.600 -0.055 0.000 1.033 19 K CA 0.044 56.286 56.287 -0.076 0.000 1.021 19 K CB 0.355 32.807 32.500 -0.081 0.000 0.808 19 K HN 0.091 nan 8.250 nan 0.000 0.505 20 L N 1.534 122.733 121.223 -0.040 0.000 2.453 20 L HA 0.072 4.414 4.340 0.003 0.000 0.272 20 L C 1.110 177.994 176.870 0.024 0.000 1.182 20 L CA -0.476 54.370 54.840 0.009 0.000 0.858 20 L CB 0.271 42.380 42.059 0.083 0.000 1.120 20 L HN 0.143 nan 8.230 nan 0.000 0.474 21 G N 1.615 110.430 108.800 0.025 0.000 2.653 21 G HA2 0.085 4.047 3.960 0.003 0.000 0.265 21 G HA3 0.085 4.047 3.960 0.003 0.000 0.265 21 G C 0.654 175.588 174.900 0.056 0.000 1.237 21 G CA -0.402 44.709 45.100 0.018 0.000 0.946 21 G HN 0.777 nan 8.290 nan 0.000 0.522 22 K N -1.390 119.027 120.400 0.028 0.000 2.002 22 K HA -0.144 4.178 4.320 0.003 0.000 0.209 22 K C 2.896 179.569 176.600 0.123 0.000 1.048 22 K CA 2.123 58.437 56.287 0.045 0.000 0.930 22 K CB -0.329 32.177 32.500 0.010 0.000 0.714 22 K HN 0.610 nan 8.250 nan 0.000 0.438 23 T N -1.472 113.136 114.554 0.089 0.000 2.942 23 T HA -0.083 4.268 4.350 0.003 0.000 0.265 23 T C 1.795 176.562 174.700 0.111 0.000 1.062 23 T CA 0.792 62.947 62.100 0.093 0.000 1.139 23 T CB -0.109 68.793 68.868 0.057 0.000 0.883 23 T HN 0.255 nan 8.240 nan 0.000 0.468 24 Q N -0.226 119.638 119.800 0.107 0.000 2.061 24 Q HA -0.072 4.270 4.340 0.003 0.000 0.204 24 Q C 1.963 178.067 176.000 0.174 0.000 0.984 24 Q CA 1.849 57.715 55.803 0.106 0.000 0.846 24 Q CB -0.395 28.384 28.738 0.070 0.000 0.902 24 Q HN 0.671 nan 8.270 nan 0.000 0.421 25 F N 1.625 121.610 119.950 0.059 0.000 2.146 25 F HA -0.165 4.363 4.527 0.002 0.000 0.298 25 F C 2.150 178.025 175.800 0.125 0.000 1.096 25 F CA 1.113 59.176 58.000 0.105 0.000 1.275 25 F CB 0.169 39.203 39.000 0.056 0.000 1.008 25 F HN -0.049 nan 8.300 nan 0.000 0.480 26 E N 0.526 120.889 120.200 0.272 0.000 2.077 26 E HA -0.237 4.115 4.350 0.003 0.000 0.193 26 E C 2.176 178.795 176.600 0.033 0.000 0.989 26 E CA 1.520 58.002 56.400 0.137 0.000 0.800 26 E CB -0.571 29.214 29.700 0.142 0.000 0.746 26 E HN 0.625 nan 8.360 nan 0.000 0.452 27 Q N -0.528 119.310 119.800 0.063 0.000 2.050 27 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 27 Q C 2.133 178.153 176.000 0.033 0.000 0.980 27 Q CA 1.456 57.285 55.803 0.044 0.000 0.840 27 Q CB -0.342 28.433 28.738 0.062 0.000 0.898 27 Q HN 0.383 nan 8.270 nan 0.000 0.424 28 Y N 2.332 122.582 120.300 -0.084 0.000 2.165 28 Y HA -0.303 4.249 4.550 0.003 0.000 0.286 28 Y C 2.392 178.199 175.900 -0.154 0.000 1.155 28 Y CA 1.924 59.958 58.100 -0.110 0.000 1.164 28 Y CB 0.009 38.390 38.460 -0.131 0.000 0.978 28 Y HN 0.009 nan 8.280 nan 0.000 0.513 29 K N 0.404 120.568 120.400 -0.393 0.000 2.209 29 K HA -0.160 4.162 4.320 0.003 0.000 0.204 29 K C 1.515 177.896 176.600 -0.366 0.000 1.048 29 K CA 1.758 57.734 56.287 -0.518 0.000 0.940 29 K CB -0.255 31.961 32.500 -0.473 0.000 0.729 29 K HN 0.301 nan 8.250 nan 0.000 0.451 30 R N 0.999 121.355 120.500 -0.240 0.000 2.432 30 R HA 0.153 4.495 4.340 0.003 0.000 0.260 30 R C -0.096 176.114 176.300 -0.150 0.000 0.935 30 R CA -0.200 55.801 56.100 -0.164 0.000 1.080 30 R CB 0.851 31.096 30.300 -0.093 0.000 1.155 30 R HN 0.046 nan 8.270 nan 0.000 0.531 31 S N -0.042 115.543 115.700 -0.191 0.000 2.488 31 S HA 0.034 4.505 4.470 0.003 0.000 0.278 31 S C 0.954 175.489 174.600 -0.109 0.000 1.259 31 S CA -0.188 57.944 58.200 -0.114 0.000 1.061 31 S CB 0.163 63.323 63.200 -0.067 0.000 0.910 31 S HN 0.570 nan 8.310 nan 0.000 0.491 32 C N 3.279 122.538 119.300 -0.068 0.000 4.473 32 C HA -0.205 4.257 4.460 0.003 0.000 0.272 32 C C 0.765 175.711 174.990 -0.074 0.000 1.434 32 C CA 0.678 59.662 59.018 -0.057 0.000 1.761 32 C CB -3.130 24.582 27.740 -0.045 0.000 1.564 32 C HN 0.891 nan 8.230 nan 0.000 0.725 33 I N -1.585 118.927 120.570 -0.096 0.000 3.110 33 I HA 0.712 4.884 4.170 0.003 0.000 0.314 33 I C 0.332 176.402 176.117 -0.079 0.000 1.020 33 I CA -0.718 60.519 61.300 -0.106 0.000 1.169 33 I CB 0.404 38.325 38.000 -0.132 0.000 1.437 33 I HN 0.040 nan 8.210 nan 0.000 0.595 34 L N 2.350 123.519 121.223 -0.089 0.000 2.357 34 L HA 0.483 4.825 4.340 0.003 0.000 0.273 34 L C -0.374 176.461 176.870 -0.059 0.000 1.080 34 L CA 0.306 55.107 54.840 -0.064 0.000 0.803 34 L CB 0.899 42.913 42.059 -0.074 0.000 1.174 34 L HN 0.867 nan 8.230 nan 0.000 0.443 35 E N 3.030 123.211 120.200 -0.032 0.000 2.304 35 E HA 0.478 4.830 4.350 0.003 0.000 0.277 35 E C -1.493 175.106 176.600 -0.002 0.000 0.898 35 E CA -0.878 55.510 56.400 -0.021 0.000 0.764 35 E CB 1.824 31.510 29.700 -0.023 0.000 1.216 35 E HN 0.512 nan 8.360 nan 0.000 0.419 36 V N 1.159 121.077 119.914 0.008 0.000 2.732 36 V HA 0.352 4.474 4.120 0.003 0.000 0.297 36 V C 0.158 176.265 176.094 0.023 0.000 1.060 36 V CA -0.637 61.676 62.300 0.021 0.000 1.038 36 V CB 1.420 33.263 31.823 0.032 0.000 1.003 36 V HN 0.741 nan 8.190 nan 0.000 0.481 37 D N 3.519 123.936 120.400 0.029 0.000 2.338 37 D HA 0.193 4.834 4.640 0.003 0.000 0.255 37 D C 0.780 177.107 176.300 0.045 0.000 1.237 37 D CA -0.181 53.838 54.000 0.032 0.000 0.883 37 D CB 0.772 41.591 40.800 0.031 0.000 1.087 37 D HN 0.543 nan 8.370 nan 0.000 0.485 38 R N 2.758 123.281 120.500 0.038 0.000 2.393 38 R HA 0.082 4.424 4.340 0.003 0.000 0.244 38 R C 1.322 177.646 176.300 0.041 0.000 0.920 38 R CA -0.004 56.119 56.100 0.038 0.000 1.076 38 R CB -0.138 30.177 30.300 0.025 0.000 1.119 38 R HN 0.448 nan 8.270 nan 0.000 0.524 39 T N 0.162 114.749 114.554 0.054 0.000 2.652 39 T HA -0.200 4.151 4.350 0.003 0.000 0.267 39 T C 1.634 176.384 174.700 0.083 0.000 1.039 39 T CA 1.904 64.038 62.100 0.056 0.000 1.153 39 T CB -0.300 68.599 68.868 0.053 0.000 0.863 39 T HN 0.402 nan 8.240 nan 0.000 0.428 40 H N 1.508 120.579 119.070 0.002 0.000 2.353 40 H HA 0.122 4.682 4.556 0.006 0.000 0.300 40 H C 2.201 177.527 175.328 -0.003 0.000 1.090 40 H CA 1.552 57.600 56.048 -0.001 0.000 1.327 40 H CB -0.667 29.096 29.762 0.001 0.000 1.383 40 H HN 0.302 nan 8.280 nan 0.000 0.508 41 A N 0.864 123.632 122.820 -0.087 0.000 1.883 41 A HA -0.191 4.131 4.320 0.003 0.000 0.217 41 A C 2.488 180.000 177.584 -0.119 0.000 1.186 41 A CA 1.839 53.790 52.037 -0.144 0.000 0.624 41 A CB -0.517 18.458 19.000 -0.041 0.000 0.822 41 A HN 0.512 nan 8.150 nan 0.000 0.444 42 R N -0.704 119.761 120.500 -0.057 0.000 2.081 42 R HA -0.130 4.211 4.340 0.003 0.000 0.235 42 R C 2.044 178.312 176.300 -0.053 0.000 1.131 42 R CA 1.475 57.550 56.100 -0.043 0.000 0.960 42 R CB -0.478 29.813 30.300 -0.015 0.000 0.856 42 R HN 0.683 nan 8.270 nan 0.000 0.436 43 D N 0.129 120.499 120.400 -0.050 0.000 2.116 43 D HA -0.151 4.491 4.640 0.003 0.000 0.193 43 D C 1.603 177.855 176.300 -0.080 0.000 0.998 43 D CA 1.776 55.751 54.000 -0.042 0.000 0.836 43 D CB 0.050 40.850 40.800 -0.001 0.000 0.951 43 D HN 0.012 nan 8.370 nan 0.000 0.449 44 S N -0.750 114.855 115.700 -0.157 0.000 2.368 44 S HA -0.052 4.420 4.470 0.003 0.000 0.224 44 S C 2.055 176.582 174.600 -0.122 0.000 1.029 44 S CA 0.591 58.687 58.200 -0.173 0.000 0.988 44 S CB -0.235 62.787 63.200 -0.297 0.000 0.838 44 S HN 0.301 nan 8.310 nan 0.000 0.462 45 L N 0.954 122.111 121.223 -0.110 0.000 2.093 45 L HA -0.056 4.286 4.340 0.003 0.000 0.208 45 L C 2.647 179.479 176.870 -0.064 0.000 1.085 45 L CA 1.134 55.923 54.840 -0.084 0.000 0.755 45 L CB -0.432 41.585 42.059 -0.070 0.000 0.904 45 L HN 0.224 nan 8.230 nan 0.000 0.435 46 E N 0.492 120.660 120.200 -0.054 0.000 2.150 46 E HA -0.166 4.185 4.350 0.003 0.000 0.193 46 E C 1.629 178.205 176.600 -0.039 0.000 0.985 46 E CA 1.123 57.500 56.400 -0.039 0.000 0.814 46 E CB 0.057 29.739 29.700 -0.030 0.000 0.752 46 E HN 0.345 nan 8.360 nan 0.000 0.466 47 N N -0.944 117.728 118.700 -0.046 0.000 2.236 47 N HA 0.097 4.839 4.740 0.003 0.000 0.196 47 N C 0.531 176.012 175.510 -0.049 0.000 1.114 47 N CA 0.775 53.800 53.050 -0.041 0.000 0.859 47 N CB 1.089 39.555 38.487 -0.035 0.000 0.982 47 N HN 0.253 nan 8.380 nan 0.000 0.493 48 G N 1.579 110.343 108.800 -0.061 0.000 2.160 48 G HA2 -0.280 3.682 3.960 0.003 0.000 0.251 48 G HA3 -0.280 3.682 3.960 0.003 0.000 0.251 48 G C 0.064 174.918 174.900 -0.077 0.000 1.008 48 G CA -0.134 44.924 45.100 -0.069 0.000 0.724 48 G HN 0.326 nan 8.290 nan 0.000 0.514 49 I N 0.903 121.426 120.570 -0.078 0.000 2.471 49 I HA 0.126 4.297 4.170 0.003 0.000 0.286 49 I C 0.575 176.635 176.117 -0.095 0.000 1.079 49 I CA -0.153 61.102 61.300 -0.074 0.000 1.398 49 I CB 0.847 38.810 38.000 -0.063 0.000 1.403 49 I HN 0.039 nan 8.210 nan 0.000 0.530 50 Q N 6.984 126.730 119.800 -0.092 0.000 2.361 50 Q HA 0.235 4.577 4.340 0.003 0.000 0.250 50 Q C -0.690 175.259 176.000 -0.085 0.000 1.023 50 Q CA -0.182 55.553 55.803 -0.114 0.000 0.915 50 Q CB 0.883 29.542 28.738 -0.132 0.000 1.238 50 Q HN 0.743 nan 8.270 nan 0.000 0.451 51 N N -0.733 117.915 118.700 -0.087 0.000 3.506 51 N HA 0.318 5.060 4.740 0.003 0.000 0.331 51 N C 0.434 175.915 175.510 -0.049 0.000 1.631 51 N CA -0.474 52.551 53.050 -0.042 0.000 0.786 51 N CB -0.079 38.409 38.487 0.002 0.000 2.023 51 N HN 0.217 nan 8.380 nan 0.000 0.621 52 G N -0.851 107.949 108.800 -0.000 0.000 3.189 52 G HA2 0.282 4.243 3.960 0.003 0.000 0.225 52 G HA3 0.282 4.243 3.960 0.003 0.000 0.225 52 G C 0.353 175.261 174.900 0.013 0.000 1.159 52 G CA -0.028 45.077 45.100 0.008 0.000 0.763 52 G HN 0.666 nan 8.290 nan 0.000 0.549 53 I N -0.774 119.786 120.570 -0.018 0.000 2.993 53 I HA 0.567 4.738 4.170 0.003 0.000 0.286 53 I C 0.559 176.666 176.117 -0.017 0.000 1.215 53 I CA -1.450 59.839 61.300 -0.018 0.000 1.393 53 I CB 0.441 38.365 38.000 -0.127 0.000 1.371 53 I HN 0.006 nan 8.210 nan 0.000 0.602 54 A N 4.570 127.407 122.820 0.029 0.000 2.363 54 A HA 0.476 4.798 4.320 0.003 0.000 0.270 54 A C 1.189 178.794 177.584 0.035 0.000 1.121 54 A CA -0.168 51.908 52.037 0.064 0.000 0.800 54 A CB 0.550 19.614 19.000 0.108 0.000 1.052 54 A HN 1.481 nan 8.150 nan 0.000 0.493 55 V N 0.883 120.829 119.914 0.054 0.000 3.078 55 V HA 0.110 4.231 4.120 0.003 0.000 0.265 55 V C 0.754 176.882 176.094 0.055 0.000 1.122 55 V CA 1.524 63.847 62.300 0.038 0.000 1.141 55 V CB -1.839 30.026 31.823 0.070 0.000 0.735 55 V HN 1.287 nan 8.190 nan 0.000 0.498 56 S N -1.831 113.922 115.700 0.088 0.000 2.596 56 S HA 0.526 4.998 4.470 0.003 0.000 0.270 56 S C 0.250 174.902 174.600 0.088 0.000 1.155 56 S CA -0.618 57.628 58.200 0.076 0.000 0.827 56 S CB 1.809 65.059 63.200 0.083 0.000 1.130 56 S HN 0.108 nan 8.310 nan 0.000 0.467 57 R N 0.246 120.788 120.500 0.070 0.000 2.159 57 R HA -0.026 4.315 4.340 0.003 0.000 0.237 57 R C 2.208 178.575 176.300 0.112 0.000 1.131 57 R CA 1.683 57.827 56.100 0.073 0.000 0.982 57 R CB -0.965 29.368 30.300 0.055 0.000 0.868 57 R HN 0.869 nan 8.270 nan 0.000 0.453 58 G N -0.674 108.216 108.800 0.149 0.000 2.448 58 G HA2 -0.235 3.727 3.960 0.003 0.000 0.219 58 G HA3 -0.235 3.727 3.960 0.003 0.000 0.219 58 G C 1.349 176.487 174.900 0.396 0.000 1.127 58 G CA 0.757 46.026 45.100 0.282 0.000 0.766 58 G HN 0.248 nan 8.290 nan 0.000 0.552 59 S N 1.073 116.932 115.700 0.266 0.000 2.370 59 S HA -0.087 4.385 4.470 0.003 0.000 0.226 59 S C 2.779 177.327 174.600 -0.086 0.000 1.033 59 S CA 1.261 59.543 58.200 0.138 0.000 1.011 59 S CB -0.374 62.925 63.200 0.165 0.000 0.852 59 S HN 0.594 nan 8.310 nan 0.000 0.457 60 A N 1.443 124.262 122.820 -0.000 0.000 1.969 60 A HA -0.095 4.226 4.320 0.003 0.000 0.218 60 A C 2.046 179.605 177.584 -0.042 0.000 1.169 60 A CA 1.429 53.447 52.037 -0.032 0.000 0.635 60 A CB -0.375 18.639 19.000 0.022 0.000 0.810 60 A HN 0.447 nan 8.150 nan 0.000 0.445 61 K N -0.915 119.488 120.400 0.004 0.000 2.057 61 K HA -0.086 4.236 4.320 0.003 0.000 0.207 61 K C 1.890 178.391 176.600 -0.165 0.000 1.049 61 K CA 1.363 57.644 56.287 -0.010 0.000 0.931 61 K CB -0.308 32.247 32.500 0.092 0.000 0.714 61 K HN 0.386 nan 8.250 nan 0.000 0.440 62 L N 1.481 122.461 121.223 -0.405 0.000 2.056 62 L HA -0.103 4.239 4.340 0.003 0.000 0.207 62 L C 2.315 178.803 176.870 -0.636 0.000 1.078 62 L CA 1.522 55.879 54.840 -0.805 0.000 0.749 62 L CB -0.394 40.837 42.059 -1.380 0.000 0.901 62 L HN 0.041 nan 8.230 nan 0.000 0.433 63 R N -1.446 118.599 120.500 -0.758 0.000 2.096 63 R HA -0.290 4.051 4.340 0.003 0.000 0.240 63 R C 2.282 178.469 176.300 -0.189 0.000 1.139 63 R CA 2.323 58.067 56.100 -0.593 0.000 0.952 63 R CB -0.870 29.181 30.300 -0.416 0.000 0.854 63 R HN 0.590 nan 8.270 nan 0.000 0.436 64 W N 0.861 122.009 121.300 -0.253 0.000 2.338 64 W HA -0.188 4.473 4.660 0.002 0.000 0.304 64 W C 1.959 178.387 176.519 -0.152 0.000 1.212 64 W CA 1.816 59.070 57.345 -0.153 0.000 1.264 64 W CB -0.092 29.311 29.460 -0.095 0.000 1.142 64 W HN 0.074 nan 8.180 nan 0.000 0.512 65 M N -0.312 119.346 119.600 0.096 0.000 2.200 65 M HA -0.160 4.322 4.480 0.003 0.000 0.265 65 M C 2.219 178.388 176.300 -0.217 0.000 1.066 65 M CA 1.595 56.907 55.300 0.020 0.000 1.127 65 M CB -0.706 31.946 32.600 0.087 0.000 1.379 65 M HN -0.016 nan 8.290 nan 0.000 0.420 66 E N 1.118 121.194 120.200 -0.206 0.000 2.107 66 E HA -0.179 4.172 4.350 0.003 0.000 0.191 66 E C 1.455 177.940 176.600 -0.191 0.000 0.982 66 E CA 1.240 57.550 56.400 -0.151 0.000 0.809 66 E CB 0.011 29.710 29.700 -0.003 0.000 0.756 66 E HN 0.545 nan 8.360 nan 0.000 0.459 67 E N -0.089 119.974 120.200 -0.230 0.000 2.268 67 E HA -0.119 4.233 4.350 0.003 0.000 0.195 67 E C 1.797 178.164 176.600 -0.389 0.000 0.995 67 E CA 0.531 56.779 56.400 -0.252 0.000 0.836 67 E CB 0.042 29.606 29.700 -0.226 0.000 0.763 67 E HN 0.119 nan 8.360 nan 0.000 0.491 68 R N -0.756 119.378 120.500 -0.610 0.000 2.334 68 R HA 0.103 4.444 4.340 0.003 0.000 0.216 68 R C 1.014 176.876 176.300 -0.731 0.000 0.905 68 R CA 0.443 56.046 56.100 -0.829 0.000 1.064 68 R CB 0.729 30.161 30.300 -1.447 0.000 1.046 68 R HN 0.173 nan 8.270 nan 0.000 0.508 69 G N 0.560 109.088 108.800 -0.454 0.000 2.153 69 G HA2 -0.319 3.643 3.960 0.003 0.000 0.252 69 G HA3 -0.319 3.643 3.960 0.003 0.000 0.252 69 G C 0.336 175.143 174.900 -0.154 0.000 0.994 69 G CA 0.373 45.316 45.100 -0.261 0.000 0.698 69 G HN 0.314 nan 8.290 nan 0.000 0.521 70 Y N -0.986 119.220 120.300 -0.157 0.000 2.293 70 Y HA 0.360 4.911 4.550 0.002 0.000 0.291 70 Y C 1.757 177.558 175.900 -0.165 0.000 1.137 70 Y CA 0.622 58.642 58.100 -0.133 0.000 1.202 70 Y CB -0.126 38.281 38.460 -0.088 0.000 0.990 70 Y HN 0.442 nan 8.280 nan 0.000 0.537 71 V N 0.427 120.323 119.914 -0.030 0.000 2.808 71 V HA 0.428 4.550 4.120 0.003 0.000 0.308 71 V C -1.185 174.851 176.094 -0.097 0.000 1.099 71 V CA -1.104 61.135 62.300 -0.103 0.000 0.920 71 V CB 2.181 33.929 31.823 -0.125 0.000 1.014 71 V HN 0.076 nan 8.190 nan 0.000 0.425 72 K N 6.612 126.960 120.400 -0.087 0.000 2.679 72 K HA 0.412 4.733 4.320 0.003 0.000 0.188 72 K C -2.777 173.795 176.600 -0.047 0.000 1.055 72 K CA -1.622 54.624 56.287 -0.068 0.000 1.006 72 K CB 1.462 33.921 32.500 -0.070 0.000 1.317 72 K HN 0.444 nan 8.250 nan 0.000 0.584 73 P HA -0.043 nan 4.420 nan 0.000 0.264 73 P C -0.294 176.995 177.300 -0.017 0.000 1.183 73 P CA 0.354 63.445 63.100 -0.015 0.000 0.763 73 P CB 0.844 32.538 31.700 -0.009 0.000 0.807 74 T N 1.080 115.635 114.554 0.001 0.000 2.840 74 T HA 0.569 4.921 4.350 0.003 0.000 0.317 74 T C 0.162 174.867 174.700 0.008 0.000 1.401 74 T CA 0.539 62.635 62.100 -0.006 0.000 1.028 74 T CB 0.843 69.704 68.868 -0.010 0.000 1.317 74 T HN 0.672 nan 8.240 nan 0.000 0.495 75 G N 2.698 111.495 108.800 -0.006 0.000 2.574 75 G HA2 -0.217 3.745 3.960 0.003 0.000 0.286 75 G HA3 -0.217 3.745 3.960 0.003 0.000 0.286 75 G C -0.181 174.722 174.900 0.005 0.000 1.212 75 G CA 0.137 45.233 45.100 -0.006 0.000 0.979 75 G HN 1.037 nan 8.290 nan 0.000 0.557 76 I N 1.198 121.777 120.570 0.015 0.000 2.379 76 I HA 0.375 4.547 4.170 0.003 0.000 0.290 76 I C 0.407 176.590 176.117 0.109 0.000 1.063 76 I CA -0.386 60.940 61.300 0.043 0.000 1.351 76 I CB 1.103 39.123 38.000 0.033 0.000 1.410 76 I HN 0.306 nan 8.210 nan 0.000 0.505 77 V N 7.797 127.770 119.914 0.098 0.000 2.394 77 V HA 0.336 4.458 4.120 0.003 0.000 0.282 77 V C 0.119 176.304 176.094 0.151 0.000 1.031 77 V CA -0.635 61.744 62.300 0.131 0.000 0.881 77 V CB 1.850 33.712 31.823 0.065 0.000 0.982 77 V HN 0.374 nan 8.190 nan 0.000 0.451 78 V N 3.587 123.630 119.914 0.214 0.000 2.459 78 V HA 0.447 4.568 4.120 0.003 0.000 0.295 78 V C -0.532 175.612 176.094 0.083 0.000 1.029 78 V CA -0.461 61.951 62.300 0.187 0.000 0.874 78 V CB 1.929 33.917 31.823 0.275 0.000 0.985 78 V HN 0.918 nan 8.190 nan 0.000 0.438 79 D N 4.701 125.146 120.400 0.076 0.000 2.461 79 D HA 0.380 5.021 4.640 0.003 0.000 0.240 79 D C -0.607 175.719 176.300 0.044 0.000 1.094 79 D CA -0.245 53.799 54.000 0.074 0.000 0.868 79 D CB 0.860 41.710 40.800 0.083 0.000 1.062 79 D HN 0.386 nan 8.370 nan 0.000 0.530 80 L N 3.089 124.276 121.223 -0.058 0.000 2.265 80 L HA 0.520 4.861 4.340 0.003 0.000 0.288 80 L C 1.305 178.094 176.870 -0.135 0.000 1.058 80 L CA -0.571 54.187 54.840 -0.137 0.000 0.809 80 L CB 1.367 43.207 42.059 -0.366 0.000 1.179 80 L HN 0.719 nan 8.230 nan 0.000 0.429 81 G N 2.107 110.848 108.800 -0.100 0.000 2.341 81 G HA2 -0.256 3.706 3.960 0.003 0.000 0.278 81 G HA3 -0.256 3.706 3.960 0.003 0.000 0.278 81 G C 0.765 175.610 174.900 -0.092 0.000 1.111 81 G CA 0.056 45.089 45.100 -0.112 0.000 0.982 81 G HN 0.968 nan 8.290 nan 0.000 0.502 82 C N -0.901 118.389 119.300 -0.016 0.000 2.448 82 C HA 0.484 4.946 4.460 0.003 0.000 0.280 82 C C 2.686 177.686 174.990 0.017 0.000 1.398 82 C CA 0.895 59.926 59.018 0.022 0.000 1.774 82 C CB -1.197 26.626 27.740 0.138 0.000 1.888 82 C HN 2.519 nan 8.230 nan 0.000 0.519 83 G N 1.344 110.148 108.800 0.006 0.000 2.611 83 G HA2 -0.350 3.612 3.960 0.003 0.000 0.301 83 G HA3 -0.350 3.612 3.960 0.003 0.000 0.301 83 G C 0.899 175.796 174.900 -0.005 0.000 1.233 83 G CA 0.718 45.819 45.100 0.001 0.000 0.993 83 G HN 0.570 nan 8.290 nan 0.000 0.553 84 R N 1.492 121.993 120.500 0.003 0.000 2.189 84 R HA 0.271 4.613 4.340 0.003 0.000 0.223 84 R C 2.070 178.402 176.300 0.053 0.000 1.092 84 R CA 1.471 57.567 56.100 -0.006 0.000 0.989 84 R CB -0.239 30.077 30.300 0.026 0.000 0.876 84 R HN 2.024 nan 8.270 nan 0.000 0.457 85 G N -1.167 107.726 108.800 0.153 0.000 2.148 85 G HA2 -0.176 3.785 3.960 0.003 0.000 0.157 85 G HA3 -0.176 3.785 3.960 0.003 0.000 0.157 85 G C 0.744 175.891 174.900 0.413 0.000 1.012 85 G CA -0.114 45.181 45.100 0.325 0.000 0.677 85 G HN 0.432 nan 8.290 nan 0.000 0.506 86 G N -0.133 108.872 108.800 0.342 0.000 2.442 86 G HA2 -0.104 3.858 3.960 0.003 0.000 0.219 86 G HA3 -0.104 3.858 3.960 0.003 0.000 0.219 86 G C 1.417 176.636 174.900 0.531 0.000 1.141 86 G CA 1.693 47.036 45.100 0.406 0.000 0.763 86 G HN 0.431 nan 8.290 nan 0.000 0.554 87 W N 1.010 122.406 121.300 0.160 0.000 2.476 87 W HA 0.205 4.870 4.660 0.008 0.000 0.281 87 W C 2.889 179.494 176.519 0.144 0.000 1.230 87 W CA 0.583 58.012 57.345 0.140 0.000 1.287 87 W CB -0.819 28.690 29.460 0.082 0.000 1.108 87 W HN 0.148 nan 8.180 nan 0.000 0.567 88 S N -0.827 115.056 115.700 0.304 0.000 2.355 88 S HA -0.178 4.294 4.470 0.003 0.000 0.222 88 S C 1.645 176.260 174.600 0.024 0.000 1.031 88 S CA 1.237 59.468 58.200 0.051 0.000 0.993 88 S CB -0.683 62.420 63.200 -0.161 0.000 0.859 88 S HN 0.256 nan 8.310 nan 0.000 0.453 89 Y N -0.412 120.040 120.300 0.252 0.000 2.224 89 Y HA -0.168 4.379 4.550 -0.005 0.000 0.289 89 Y C 2.294 178.297 175.900 0.172 0.000 1.146 89 Y CA 1.489 59.716 58.100 0.213 0.000 1.182 89 Y CB -0.381 38.219 38.460 0.234 0.000 0.983 89 Y HN 0.311 nan 8.280 nan 0.000 0.524 90 Y N 0.212 120.657 120.300 0.242 0.000 2.145 90 Y HA -0.264 4.287 4.550 0.001 0.000 0.286 90 Y C 2.449 178.383 175.900 0.058 0.000 1.145 90 Y CA 1.224 59.398 58.100 0.125 0.000 1.148 90 Y CB -0.647 37.855 38.460 0.070 0.000 0.981 90 Y HN 0.050 nan 8.280 nan 0.000 0.507 91 A N 0.532 123.429 122.820 0.129 0.000 1.908 91 A HA -0.179 4.143 4.320 0.003 0.000 0.218 91 A C 2.366 179.916 177.584 -0.058 0.000 1.181 91 A CA 1.962 54.005 52.037 0.009 0.000 0.627 91 A CB -1.529 17.505 19.000 0.057 0.000 0.818 91 A HN 0.612 nan 8.150 nan 0.000 0.445 92 A N 0.128 122.935 122.820 -0.023 0.000 2.070 92 A HA -0.034 4.287 4.320 0.003 0.000 0.220 92 A C 2.339 179.897 177.584 -0.043 0.000 1.159 92 A CA 2.017 54.035 52.037 -0.031 0.000 0.656 92 A CB -0.759 18.245 19.000 0.006 0.000 0.800 92 A HN 1.043 nan 8.150 nan 0.000 0.453 93 S N -0.890 114.765 115.700 -0.075 0.000 2.562 93 S HA 0.258 4.730 4.470 0.003 0.000 0.221 93 S C 0.484 174.993 174.600 -0.150 0.000 0.975 93 S CA -0.259 57.880 58.200 -0.102 0.000 0.918 93 S CB -0.514 62.606 63.200 -0.135 0.000 0.772 93 S HN 0.359 nan 8.310 nan 0.000 0.531 94 L N 2.504 123.623 121.223 -0.174 0.000 2.312 94 L HA 0.370 4.711 4.340 0.003 0.000 0.281 94 L C 1.615 178.425 176.870 -0.100 0.000 1.070 94 L CA -0.742 54.002 54.840 -0.160 0.000 0.805 94 L CB 1.146 43.102 42.059 -0.172 0.000 1.174 94 L HN 0.243 nan 8.230 nan 0.000 0.434 95 K N 1.468 121.817 120.400 -0.085 0.000 2.152 95 K HA -0.202 4.119 4.320 0.003 0.000 0.206 95 K C 0.818 177.385 176.600 -0.056 0.000 1.048 95 K CA 2.108 58.356 56.287 -0.065 0.000 0.933 95 K CB -0.195 32.272 32.500 -0.056 0.000 0.721 95 K HN 0.577 nan 8.250 nan 0.000 0.447 96 N N 0.475 119.142 118.700 -0.055 0.000 2.461 96 N HA 0.039 4.780 4.740 0.003 0.000 0.188 96 N C -0.822 174.663 175.510 -0.041 0.000 1.134 96 N CA -0.095 52.928 53.050 -0.044 0.000 0.878 96 N CB 0.577 39.040 38.487 -0.040 0.000 0.972 96 N HN -0.054 nan 8.380 nan 0.000 0.456 97 V N 1.222 121.108 119.914 -0.048 0.000 2.461 97 V HA 0.112 4.234 4.120 0.003 0.000 0.275 97 V C 0.930 176.996 176.094 -0.047 0.000 1.047 97 V CA -0.066 62.208 62.300 -0.043 0.000 0.955 97 V CB 1.667 33.461 31.823 -0.049 0.000 0.988 97 V HN 0.161 nan 8.190 nan 0.000 0.471 98 K N 3.053 123.430 120.400 -0.039 0.000 2.244 98 K HA 0.234 4.556 4.320 0.003 0.000 0.200 98 K C 0.528 177.095 176.600 -0.055 0.000 1.052 98 K CA 0.358 56.618 56.287 -0.046 0.000 0.980 98 K CB 0.582 33.060 32.500 -0.035 0.000 0.838 98 K HN 0.550 nan 8.250 nan 0.000 0.481 99 K N 0.611 120.982 120.400 -0.048 0.000 2.562 99 K HA 0.278 4.600 4.320 0.003 0.000 0.267 99 K C -1.910 174.655 176.600 -0.059 0.000 0.938 99 K CA -0.541 55.710 56.287 -0.061 0.000 0.840 99 K CB 2.378 34.853 32.500 -0.041 0.000 1.390 99 K HN -0.232 nan 8.250 nan 0.000 0.428 100 V N 4.501 124.350 119.914 -0.109 0.000 2.443 100 V HA 0.429 4.551 4.120 0.003 0.000 0.293 100 V C -0.431 175.543 176.094 -0.199 0.000 1.021 100 V CA -0.736 61.486 62.300 -0.129 0.000 0.848 100 V CB 1.533 33.244 31.823 -0.186 0.000 0.998 100 V HN 0.729 nan 8.190 nan 0.000 0.424 101 M N 4.507 124.033 119.600 -0.123 0.000 2.088 101 M HA 0.751 5.233 4.480 0.003 0.000 0.346 101 M C -0.125 175.945 176.300 -0.383 0.000 1.111 101 M CA -0.299 54.859 55.300 -0.237 0.000 1.017 101 M CB 1.566 34.191 32.600 0.043 0.000 1.568 101 M HN 0.639 nan 8.290 nan 0.000 0.445 102 A N 4.212 126.618 122.820 -0.688 0.000 2.342 102 A HA 0.941 5.263 4.320 0.003 0.000 0.323 102 A C -1.376 175.801 177.584 -0.677 0.000 1.125 102 A CA -0.463 51.278 52.037 -0.493 0.000 0.785 102 A CB 0.891 19.640 19.000 -0.418 0.000 1.221 102 A HN 0.740 nan 8.150 nan 0.000 0.463 103 F N 0.429 120.386 119.950 0.011 0.000 2.556 103 F HA 0.788 5.315 4.527 -0.001 0.000 0.314 103 F C 0.471 176.257 175.800 -0.024 0.000 1.106 103 F CA -0.243 57.761 58.000 0.006 0.000 0.911 103 F CB 2.919 41.900 39.000 -0.031 0.000 1.190 103 F HN 0.598 nan 8.300 nan 0.000 0.448 104 T N 1.932 116.577 114.554 0.151 0.000 2.802 104 T HA 0.425 4.776 4.350 0.003 0.000 0.311 104 T C 0.558 175.263 174.700 0.009 0.000 1.405 104 T CA -0.538 61.589 62.100 0.045 0.000 1.016 104 T CB 1.121 70.012 68.868 0.037 0.000 1.352 104 T HN 0.544 nan 8.240 nan 0.000 0.498 105 L N 1.854 123.038 121.223 -0.065 0.000 1.976 105 L HA 0.190 4.532 4.340 0.003 0.000 0.209 105 L C 2.207 179.052 176.870 -0.042 0.000 1.071 105 L CA 1.343 56.116 54.840 -0.111 0.000 0.746 105 L CB -0.725 41.140 42.059 -0.324 0.000 0.890 105 L HN 1.080 nan 8.230 nan 0.000 0.432 106 G N 0.171 108.971 108.800 0.001 0.000 2.198 106 G HA2 -0.220 3.741 3.960 0.003 0.000 0.260 106 G HA3 -0.220 3.741 3.960 0.003 0.000 0.260 106 G C 0.044 174.967 174.900 0.039 0.000 1.025 106 G CA 0.381 45.499 45.100 0.031 0.000 0.769 106 G HN 0.441 nan 8.290 nan 0.000 0.507 107 V N -5.213 114.736 119.914 0.058 0.000 3.130 107 V HA 0.832 4.954 4.120 0.003 0.000 0.310 107 V C 0.562 176.726 176.094 0.116 0.000 1.158 107 V CA -0.119 62.218 62.300 0.061 0.000 1.029 107 V CB 1.716 33.558 31.823 0.032 0.000 1.057 107 V HN 0.792 nan 8.190 nan 0.000 0.436 108 Q N 1.427 121.275 119.800 0.080 0.000 2.439 108 Q HA -0.212 4.130 4.340 0.003 0.000 0.325 108 Q C 1.205 177.258 176.000 0.088 0.000 1.372 108 Q CA 1.086 56.938 55.803 0.083 0.000 0.909 108 Q CB -1.769 27.028 28.738 0.099 0.000 1.167 108 Q HN 2.197 nan 8.270 nan 0.000 0.418 109 G N -1.162 107.668 108.800 0.049 0.000 2.284 109 G HA2 -0.293 3.669 3.960 0.003 0.000 0.230 109 G HA3 -0.293 3.669 3.960 0.003 0.000 0.230 109 G C 0.033 174.907 174.900 -0.043 0.000 1.021 109 G CA 0.166 45.259 45.100 -0.012 0.000 0.619 109 G HN 0.595 nan 8.290 nan 0.000 0.510 110 H N 2.014 121.081 119.070 -0.006 0.000 2.848 110 H HA 0.234 4.783 4.556 -0.012 0.000 0.341 110 H C 0.341 175.659 175.328 -0.016 0.000 1.060 110 H CA 0.095 56.138 56.048 -0.009 0.000 1.444 110 H CB 0.651 30.408 29.762 -0.008 0.000 1.446 110 H HN 0.305 nan 8.280 nan 0.000 0.583 111 E N 3.179 123.423 120.200 0.073 0.000 2.465 111 E HA -0.020 4.332 4.350 0.003 0.000 0.260 111 E C 0.078 176.687 176.600 0.016 0.000 0.980 111 E CA 0.371 56.785 56.400 0.024 0.000 0.927 111 E CB 0.658 30.362 29.700 0.006 0.000 0.934 111 E HN 0.438 nan 8.360 nan 0.000 0.459 112 K N 3.855 124.247 120.400 -0.014 0.000 2.118 112 K HA 0.342 4.664 4.320 0.003 0.000 0.267 112 K C -2.343 174.190 176.600 -0.111 0.000 0.991 112 K CA -1.883 54.376 56.287 -0.048 0.000 0.916 112 K CB 0.281 32.754 32.500 -0.045 0.000 1.041 112 K HN 0.144 nan 8.250 nan 0.000 0.455 113 P HA -0.021 nan 4.420 nan 0.000 0.264 113 P C -0.653 176.443 177.300 -0.340 0.000 1.183 113 P CA 0.474 63.297 63.100 -0.463 0.000 0.763 113 P CB 0.347 31.494 31.700 -0.921 0.000 0.807 114 I N 3.282 123.703 120.570 -0.249 0.000 2.377 114 I HA 0.289 4.460 4.170 0.003 0.000 0.293 114 I C 0.636 176.719 176.117 -0.056 0.000 0.987 114 I CA -0.889 60.339 61.300 -0.120 0.000 1.185 114 I CB 1.262 39.224 38.000 -0.062 0.000 1.341 114 I HN 0.232 nan 8.210 nan 0.000 0.455 115 M N 7.119 126.685 119.600 -0.057 0.000 2.146 115 M HA 0.306 4.788 4.480 0.003 0.000 0.352 115 M C -0.780 175.462 176.300 -0.097 0.000 1.343 115 M CA 0.295 55.599 55.300 0.006 0.000 1.115 115 M CB -0.041 32.539 32.600 -0.033 0.000 1.657 115 M HN 0.577 nan 8.290 nan 0.000 0.471 116 R N 3.000 123.419 120.500 -0.134 0.000 2.888 116 R HA 0.543 4.884 4.340 0.003 0.000 0.264 116 R C 0.167 176.240 176.300 -0.378 0.000 1.045 116 R CA -0.486 55.393 56.100 -0.369 0.000 0.962 116 R CB 1.016 30.908 30.300 -0.680 0.000 1.210 116 R HN 0.687 nan 8.270 nan 0.000 0.479 117 T N -3.444 110.854 114.554 -0.427 0.000 3.331 117 T HA 0.112 4.463 4.350 0.003 0.000 0.282 117 T C 0.434 175.094 174.700 -0.066 0.000 1.010 117 T CA -0.547 61.172 62.100 -0.635 0.000 0.928 117 T CB -0.233 68.218 68.868 -0.696 0.000 1.154 117 T HN 0.609 nan 8.240 nan 0.000 0.516 118 T N 0.906 115.479 114.554 0.030 0.000 2.802 118 T HA 0.456 4.808 4.350 0.003 0.000 0.305 118 T C 0.402 175.308 174.700 0.344 0.000 1.053 118 T CA -0.975 61.213 62.100 0.146 0.000 1.058 118 T CB 0.464 69.369 68.868 0.061 0.000 0.988 118 T HN 0.258 nan 8.240 nan 0.000 0.539 119 L N 2.183 123.534 121.223 0.214 0.000 2.667 119 L HA 0.339 4.681 4.340 0.003 0.000 0.278 119 L C 1.383 178.337 176.870 0.141 0.000 1.217 119 L CA 2.021 56.957 54.840 0.160 0.000 0.935 119 L CB -0.843 41.257 42.059 0.067 0.000 1.193 119 L HN 1.198 nan 8.230 nan 0.000 0.493 120 G N 4.230 113.063 108.800 0.055 0.000 2.176 120 G HA2 -0.308 3.654 3.960 0.003 0.000 0.253 120 G HA3 -0.308 3.654 3.960 0.003 0.000 0.253 120 G C 0.774 175.658 174.900 -0.026 0.000 0.979 120 G CA 0.559 45.632 45.100 -0.044 0.000 0.641 120 G HN 1.058 nan 8.290 nan 0.000 0.530 121 W N 2.145 123.519 121.300 0.124 0.000 2.331 121 W HA -0.221 4.440 4.660 0.002 0.000 0.291 121 W C 1.582 178.152 176.519 0.086 0.000 1.214 121 W CA 1.498 58.960 57.345 0.195 0.000 1.228 121 W CB -1.158 28.473 29.460 0.286 0.000 1.135 121 W HN 0.520 nan 8.180 nan 0.000 0.537 122 N N 1.994 120.195 118.700 -0.833 0.000 2.512 122 N HA -0.149 4.593 4.740 0.003 0.000 0.183 122 N C 1.562 176.868 175.510 -0.340 0.000 1.073 122 N CA 1.169 53.733 53.050 -0.811 0.000 0.911 122 N CB -1.089 36.700 38.487 -1.163 0.000 0.964 122 N HN 0.347 nan 8.380 nan 0.000 0.447 123 L N 0.311 121.382 121.223 -0.253 0.000 2.558 123 L HA 0.298 4.639 4.340 0.003 0.000 0.225 123 L C 0.625 177.394 176.870 -0.169 0.000 1.128 123 L CA 0.081 54.816 54.840 -0.175 0.000 0.868 123 L CB -0.095 41.876 42.059 -0.146 0.000 1.006 123 L HN 0.005 nan 8.230 nan 0.000 0.454 124 I N 0.759 121.216 120.570 -0.189 0.000 2.365 124 I HA 0.221 4.392 4.170 0.003 0.000 0.291 124 I C 0.060 175.990 176.117 -0.312 0.000 1.004 124 I CA -0.428 60.664 61.300 -0.347 0.000 1.311 124 I CB 0.918 38.572 38.000 -0.578 0.000 1.401 124 I HN -0.001 nan 8.210 nan 0.000 0.491 125 R N 6.048 126.332 120.500 -0.360 0.000 2.288 125 R HA 0.422 4.764 4.340 0.003 0.000 0.326 125 R C -1.219 174.842 176.300 -0.400 0.000 0.959 125 R CA -0.683 55.260 56.100 -0.262 0.000 0.834 125 R CB 0.924 31.120 30.300 -0.172 0.000 1.157 125 R HN 0.347 nan 8.270 nan 0.000 0.470 126 F N 1.799 121.658 119.950 -0.152 0.000 2.404 126 F HA 0.355 4.896 4.527 0.023 0.000 0.345 126 F C 0.936 176.634 175.800 -0.170 0.000 1.110 126 F CA -0.103 57.786 58.000 -0.185 0.000 1.130 126 F CB 1.215 40.156 39.000 -0.097 0.000 1.129 126 F HN 0.061 nan 8.300 nan 0.000 0.500 127 K N 3.808 124.184 120.400 -0.040 0.000 2.545 127 K HA 0.238 4.560 4.320 0.003 0.000 0.252 127 K C -1.120 175.542 176.600 0.103 0.000 0.948 127 K CA -0.768 55.539 56.287 0.033 0.000 0.827 127 K CB 0.912 33.444 32.500 0.055 0.000 1.128 127 K HN 0.702 nan 8.250 nan 0.000 0.429 128 D N 2.767 123.222 120.400 0.091 0.000 2.478 128 D HA 0.147 4.788 4.640 0.003 0.000 0.274 128 D C -0.488 175.859 176.300 0.077 0.000 1.234 128 D CA -0.229 53.815 54.000 0.072 0.000 1.069 128 D CB 0.392 41.214 40.800 0.036 0.000 1.113 128 D HN 0.526 nan 8.370 nan 0.000 0.571 129 K N -1.671 118.755 120.400 0.044 0.000 3.035 129 K HA -0.121 4.200 4.320 0.003 0.000 0.262 129 K C -0.779 175.848 176.600 0.044 0.000 1.024 129 K CA 0.821 57.128 56.287 0.033 0.000 0.748 129 K CB -1.970 30.552 32.500 0.037 0.000 1.247 129 K HN 0.546 nan 8.250 nan 0.000 0.482 130 T N 0.525 115.109 114.554 0.050 0.000 2.841 130 T HA 0.162 4.514 4.350 0.003 0.000 0.285 130 T C -0.904 173.781 174.700 -0.026 0.000 0.991 130 T CA -0.783 61.348 62.100 0.053 0.000 0.966 130 T CB 1.855 70.827 68.868 0.173 0.000 0.962 130 T HN 0.119 nan 8.240 nan 0.000 0.438 131 D N 2.649 123.018 120.400 -0.051 0.000 2.359 131 D HA 0.201 4.843 4.640 0.003 0.000 0.230 131 D C 1.438 177.648 176.300 -0.149 0.000 1.118 131 D CA -0.865 53.069 54.000 -0.110 0.000 0.844 131 D CB 1.274 42.051 40.800 -0.038 0.000 1.059 131 D HN 0.306 nan 8.370 nan 0.000 0.493 132 V N 2.281 122.004 119.914 -0.318 0.000 2.970 132 V HA -0.043 4.079 4.120 0.003 0.000 0.260 132 V C 1.553 177.560 176.094 -0.144 0.000 1.100 132 V CA 0.877 63.000 62.300 -0.295 0.000 1.122 132 V CB -1.072 30.492 31.823 -0.430 0.000 0.721 132 V HN 0.335 nan 8.190 nan 0.000 0.483 133 F N 1.758 121.716 119.950 0.013 0.000 2.558 133 F HA 0.237 4.769 4.527 0.008 0.000 0.298 133 F C 1.075 176.903 175.800 0.047 0.000 1.119 133 F CA 0.151 58.174 58.000 0.037 0.000 1.451 133 F CB -0.973 38.033 39.000 0.011 0.000 1.091 133 F HN 0.343 nan 8.300 nan 0.000 0.563 134 N N 0.553 119.351 118.700 0.162 0.000 2.757 134 N HA 0.327 5.068 4.740 0.003 0.000 0.296 134 N C -0.632 174.911 175.510 0.055 0.000 1.874 134 N CA -0.196 52.915 53.050 0.102 0.000 0.885 134 N CB 0.679 39.215 38.487 0.082 0.000 1.242 134 N HN 0.088 nan 8.380 nan 0.000 0.488 135 M N -2.454 117.185 119.600 0.066 0.000 2.578 135 M HA 0.527 5.008 4.480 0.003 0.000 0.276 135 M C -1.485 174.815 176.300 0.001 0.000 1.245 135 M CA -0.793 54.519 55.300 0.019 0.000 0.871 135 M CB 2.014 34.599 32.600 -0.024 0.000 1.722 135 M HN -0.154 nan 8.290 nan 0.000 0.473 136 E N 1.332 121.490 120.200 -0.070 0.000 2.354 136 E HA 0.370 4.721 4.350 0.003 0.000 0.269 136 E C -0.747 175.634 176.600 -0.365 0.000 1.036 136 E CA -0.568 55.732 56.400 -0.166 0.000 0.876 136 E CB 1.741 31.364 29.700 -0.127 0.000 1.009 136 E HN 0.471 nan 8.360 nan 0.000 0.416 137 V N 4.703 124.229 119.914 -0.647 0.000 2.763 137 V HA 0.018 4.139 4.120 0.003 0.000 0.306 137 V C 0.481 176.127 176.094 -0.747 0.000 1.059 137 V CA 0.376 61.877 62.300 -1.332 0.000 1.138 137 V CB 0.021 31.191 31.823 -1.089 0.000 0.940 137 V HN 0.480 nan 8.190 nan 0.000 0.489 138 I N 4.323 124.474 120.570 -0.698 0.000 2.530 138 I HA 0.728 4.900 4.170 0.003 0.000 0.297 138 I C -2.546 173.588 176.117 0.027 0.000 1.011 138 I CA -2.558 58.660 61.300 -0.136 0.000 1.107 138 I CB 2.497 40.557 38.000 0.100 0.000 1.285 138 I HN 0.381 nan 8.210 nan 0.000 0.436 139 P HA 0.553 nan 4.420 nan 0.000 0.276 139 P C -0.334 176.871 177.300 -0.159 0.000 1.244 139 P CA 0.057 63.091 63.100 -0.111 0.000 0.801 139 P CB 1.591 33.218 31.700 -0.122 0.000 1.006 140 G N 0.188 108.615 108.800 -0.621 0.000 2.428 140 G HA2 0.236 4.197 3.960 0.003 0.000 0.304 140 G HA3 0.236 4.197 3.960 0.003 0.000 0.304 140 G C -0.670 173.785 174.900 -0.741 0.000 1.303 140 G CA -0.401 44.406 45.100 -0.489 0.000 0.825 140 G HN 0.354 nan 8.290 nan 0.000 0.484 141 D N -0.722 119.568 120.400 -0.183 0.000 2.514 141 D HA 0.157 4.798 4.640 0.003 0.000 0.249 141 D C 0.371 176.833 176.300 0.270 0.000 1.036 141 D CA 1.053 55.047 54.000 -0.011 0.000 0.911 141 D CB 0.870 41.674 40.800 0.007 0.000 1.145 141 D HN 0.258 nan 8.370 nan 0.000 0.495 142 T N 1.741 116.516 114.554 0.369 0.000 2.786 142 T HA 0.428 4.780 4.350 0.003 0.000 0.283 142 T C -0.680 174.212 174.700 0.320 0.000 0.992 142 T CA -0.499 61.790 62.100 0.316 0.000 0.954 142 T CB 2.078 71.034 68.868 0.147 0.000 0.934 142 T HN -0.136 nan 8.240 nan 0.000 0.440 143 L N 5.419 126.714 121.223 0.120 0.000 2.276 143 L HA 0.610 4.951 4.340 0.003 0.000 0.286 143 L C -1.290 175.576 176.870 -0.007 0.000 1.024 143 L CA -0.473 54.257 54.840 -0.184 0.000 0.826 143 L CB 0.364 42.089 42.059 -0.557 0.000 1.211 143 L HN 0.581 nan 8.230 nan 0.000 0.422 144 L N 5.030 126.279 121.223 0.043 0.000 2.329 144 L HA 0.643 4.984 4.340 0.003 0.000 0.279 144 L C -0.796 176.158 176.870 0.140 0.000 1.014 144 L CA -0.649 54.325 54.840 0.223 0.000 0.814 144 L CB 1.910 44.197 42.059 0.380 0.000 1.257 144 L HN 0.677 nan 8.230 nan 0.000 0.424 145 C N 1.878 121.306 119.300 0.214 0.000 2.599 145 C HA 0.396 4.858 4.460 0.003 0.000 0.354 145 C C -0.500 174.514 174.990 0.040 0.000 1.092 145 C CA -0.485 58.554 59.018 0.034 0.000 1.280 145 C CB 1.074 28.789 27.740 -0.042 0.000 1.829 145 C HN 0.894 nan 8.230 nan 0.000 0.454 146 D N 4.721 124.992 120.400 -0.216 0.000 2.980 146 D HA 0.413 5.055 4.640 0.003 0.000 0.333 146 D C -0.147 176.043 176.300 -0.184 0.000 1.356 146 D CA 0.054 53.851 54.000 -0.338 0.000 0.847 146 D CB -0.072 40.060 40.800 -1.113 0.000 1.122 146 D HN 0.640 nan 8.370 nan 0.000 0.475 147 I N 0.148 120.672 120.570 -0.077 0.000 2.412 147 I HA 0.652 4.824 4.170 0.003 0.000 0.296 147 I C 0.477 176.609 176.117 0.026 0.000 0.987 147 I CA -0.578 60.707 61.300 -0.025 0.000 1.180 147 I CB 2.097 40.093 38.000 -0.007 0.000 1.340 147 I HN 0.217 nan 8.210 nan 0.000 0.455 148 G N 5.052 113.876 108.800 0.040 0.000 2.040 148 G HA2 -0.002 3.960 3.960 0.003 0.000 0.195 148 G HA3 -0.002 3.960 3.960 0.003 0.000 0.195 148 G C -1.154 173.776 174.900 0.050 0.000 2.245 148 G CA -0.784 44.343 45.100 0.046 0.000 0.911 148 G HN 0.639 nan 8.290 nan 0.000 0.566 149 E N 1.875 122.115 120.200 0.067 0.000 2.229 149 E HA 0.522 4.874 4.350 0.003 0.000 0.283 149 E C 0.687 177.329 176.600 0.070 0.000 1.030 149 E CA -0.430 56.010 56.400 0.067 0.000 0.836 149 E CB 0.659 30.403 29.700 0.073 0.000 1.068 149 E HN 0.343 nan 8.360 nan 0.000 0.401 150 S N 2.257 118.008 115.700 0.084 0.000 2.573 150 S HA 0.170 4.642 4.470 0.003 0.000 0.277 150 S C -0.209 174.440 174.600 0.082 0.000 1.346 150 S CA -0.318 57.946 58.200 0.108 0.000 1.034 150 S CB 1.235 64.524 63.200 0.148 0.000 0.879 150 S HN 0.493 nan 8.310 nan 0.000 0.528 151 S N 0.923 116.674 115.700 0.086 0.000 2.541 151 S HA 0.518 4.989 4.470 0.003 0.000 0.271 151 S C -2.447 172.186 174.600 0.055 0.000 1.133 151 S CA -1.538 56.695 58.200 0.054 0.000 0.876 151 S CB 1.291 64.515 63.200 0.041 0.000 1.105 151 S HN 0.293 nan 8.310 nan 0.000 0.470 152 P HA 0.007 nan 4.420 nan 0.000 0.221 152 P C 0.191 177.500 177.300 0.014 0.000 1.145 152 P CA 0.679 63.779 63.100 0.001 0.000 0.795 152 P CB 0.078 31.760 31.700 -0.029 0.000 0.775 153 S N -0.747 114.967 115.700 0.023 0.000 2.430 153 S HA 0.237 4.708 4.470 0.003 0.000 0.289 153 S C 1.232 175.860 174.600 0.046 0.000 1.143 153 S CA -0.605 57.610 58.200 0.025 0.000 1.067 153 S CB -0.453 62.755 63.200 0.012 0.000 0.964 153 S HN -0.132 nan 8.310 nan 0.000 0.485 154 I N 4.743 125.353 120.570 0.066 0.000 2.264 154 I HA -0.217 3.955 4.170 0.003 0.000 0.248 154 I C 2.686 178.814 176.117 0.019 0.000 1.111 154 I CA 1.571 62.922 61.300 0.084 0.000 1.382 154 I CB -0.521 37.558 38.000 0.131 0.000 1.060 154 I HN 0.803 nan 8.210 nan 0.000 0.418 155 A N 0.335 123.162 122.820 0.011 0.000 1.908 155 A HA -0.164 4.158 4.320 0.003 0.000 0.218 155 A C 2.431 180.003 177.584 -0.019 0.000 1.181 155 A CA 1.936 53.967 52.037 -0.010 0.000 0.627 155 A CB -0.950 18.046 19.000 -0.007 0.000 0.818 155 A HN 0.254 nan 8.150 nan 0.000 0.445 156 V N 0.121 120.031 119.914 -0.006 0.000 2.358 156 V HA -0.234 3.888 4.120 0.003 0.000 0.246 156 V C 2.397 178.484 176.094 -0.012 0.000 1.047 156 V CA 2.138 64.434 62.300 -0.007 0.000 1.035 156 V CB -0.813 31.013 31.823 0.006 0.000 0.658 156 V HN 0.618 nan 8.190 nan 0.000 0.452 157 E N -0.121 120.077 120.200 -0.004 0.000 2.106 157 E HA -0.265 4.087 4.350 0.003 0.000 0.192 157 E C 2.228 178.786 176.600 -0.069 0.000 0.984 157 E CA 1.285 57.677 56.400 -0.014 0.000 0.806 157 E CB -0.083 29.629 29.700 0.020 0.000 0.750 157 E HN 0.710 nan 8.360 nan 0.000 0.458 158 E N 1.242 121.386 120.200 -0.093 0.000 2.051 158 E HA -0.254 4.098 4.350 0.003 0.000 0.192 158 E C 2.072 178.611 176.600 -0.101 0.000 0.991 158 E CA 1.232 57.557 56.400 -0.124 0.000 0.799 158 E CB 0.103 29.734 29.700 -0.114 0.000 0.748 158 E HN 0.257 nan 8.360 nan 0.000 0.449 159 Q N -0.071 119.681 119.800 -0.080 0.000 2.084 159 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 159 Q C 2.356 178.292 176.000 -0.106 0.000 0.978 159 Q CA 1.478 57.229 55.803 -0.087 0.000 0.844 159 Q CB -0.094 28.603 28.738 -0.068 0.000 0.898 159 Q HN 0.200 nan 8.270 nan 0.000 0.426 160 R N -0.205 120.249 120.500 -0.077 0.000 2.081 160 R HA -0.087 4.255 4.340 0.003 0.000 0.235 160 R C 2.360 178.615 176.300 -0.075 0.000 1.131 160 R CA 1.694 57.755 56.100 -0.065 0.000 0.960 160 R CB -0.325 29.974 30.300 -0.003 0.000 0.856 160 R HN 0.230 nan 8.270 nan 0.000 0.436 161 T N 1.504 116.012 114.554 -0.076 0.000 2.777 161 T HA -0.117 4.235 4.350 0.003 0.000 0.266 161 T C 1.689 176.332 174.700 -0.095 0.000 1.040 161 T CA 0.903 62.956 62.100 -0.078 0.000 1.141 161 T CB -0.182 68.620 68.868 -0.110 0.000 0.868 161 T HN 0.049 nan 8.240 nan 0.000 0.444 162 L N 1.094 122.246 121.223 -0.117 0.000 2.083 162 L HA 0.031 4.373 4.340 0.003 0.000 0.209 162 L C 2.496 179.276 176.870 -0.149 0.000 1.083 162 L CA 1.570 56.338 54.840 -0.120 0.000 0.752 162 L CB -0.427 41.563 42.059 -0.114 0.000 0.899 162 L HN 0.082 nan 8.230 nan 0.000 0.433 163 R N -1.500 118.859 120.500 -0.234 0.000 2.081 163 R HA -0.131 4.210 4.340 0.003 0.000 0.235 163 R C 2.121 178.230 176.300 -0.317 0.000 1.131 163 R CA 1.624 57.461 56.100 -0.440 0.000 0.960 163 R CB -0.537 29.257 30.300 -0.843 0.000 0.856 163 R HN 0.278 nan 8.270 nan 0.000 0.436 164 V N 1.470 121.319 119.914 -0.108 0.000 2.343 164 V HA -0.222 3.900 4.120 0.003 0.000 0.247 164 V C 2.308 178.448 176.094 0.077 0.000 1.051 164 V CA 1.597 63.972 62.300 0.125 0.000 1.036 164 V CB -0.378 31.521 31.823 0.127 0.000 0.654 164 V HN 0.297 nan 8.190 nan 0.000 0.451 165 L N 0.046 121.278 121.223 0.014 0.000 2.093 165 L HA -0.137 4.205 4.340 0.003 0.000 0.208 165 L C 2.430 179.316 176.870 0.026 0.000 1.085 165 L CA 1.313 56.163 54.840 0.017 0.000 0.755 165 L CB -0.709 41.315 42.059 -0.058 0.000 0.904 165 L HN 0.373 nan 8.230 nan 0.000 0.435 166 N N -0.488 118.210 118.700 -0.003 0.000 2.120 166 N HA -0.194 4.547 4.740 0.003 0.000 0.188 166 N C 1.909 177.472 175.510 0.089 0.000 1.024 166 N CA 1.419 54.479 53.050 0.018 0.000 0.852 166 N CB -0.757 37.711 38.487 -0.032 0.000 1.003 166 N HN 0.350 nan 8.380 nan 0.000 0.424 167 C N 0.884 120.261 119.300 0.128 0.000 2.436 167 C HA 0.046 4.508 4.460 0.003 0.000 0.277 167 C C 2.746 177.880 174.990 0.239 0.000 1.241 167 C CA 1.300 60.470 59.018 0.253 0.000 1.721 167 C CB -1.241 26.698 27.740 0.332 0.000 2.043 167 C HN 0.471 nan 8.230 nan 0.000 0.472 168 A N 0.148 123.039 122.820 0.119 0.000 1.902 168 A HA -0.203 4.119 4.320 0.003 0.000 0.217 168 A C 2.290 179.918 177.584 0.073 0.000 1.181 168 A CA 2.067 54.137 52.037 0.056 0.000 0.623 168 A CB -0.803 18.234 19.000 0.062 0.000 0.818 168 A HN 0.786 nan 8.150 nan 0.000 0.443 169 K N -0.523 119.937 120.400 0.100 0.000 2.063 169 K HA -0.253 4.069 4.320 0.003 0.000 0.208 169 K C 2.314 178.984 176.600 0.118 0.000 1.048 169 K CA 1.868 58.211 56.287 0.094 0.000 0.928 169 K CB -0.209 32.359 32.500 0.114 0.000 0.713 169 K HN 0.641 nan 8.250 nan 0.000 0.442 170 Q N -0.749 119.144 119.800 0.155 0.000 2.079 170 Q HA -0.169 4.173 4.340 0.003 0.000 0.200 170 Q C 1.693 177.767 176.000 0.124 0.000 0.974 170 Q CA 1.630 57.510 55.803 0.129 0.000 0.840 170 Q CB -0.120 28.690 28.738 0.120 0.000 0.898 170 Q HN 0.422 nan 8.270 nan 0.000 0.430 171 W N 0.667 121.963 121.300 -0.006 0.000 2.381 171 W HA -0.078 4.584 4.660 0.003 0.000 0.301 171 W C 1.959 178.517 176.519 0.065 0.000 1.205 171 W CA 0.778 58.125 57.345 0.004 0.000 1.285 171 W CB -0.298 29.086 29.460 -0.126 0.000 1.133 171 W HN 0.163 nan 8.180 nan 0.000 0.521 172 L N -0.326 120.992 121.223 0.157 0.000 2.093 172 L HA -0.233 4.108 4.340 0.003 0.000 0.208 172 L C 2.422 179.387 176.870 0.158 0.000 1.085 172 L CA 1.314 56.186 54.840 0.054 0.000 0.755 172 L CB -0.818 40.971 42.059 -0.451 0.000 0.904 172 L HN 0.083 nan 8.230 nan 0.000 0.435 173 Q N -0.274 119.620 119.800 0.158 0.000 2.049 173 Q HA -0.181 4.160 4.340 0.003 0.000 0.198 173 Q C 1.908 177.979 176.000 0.118 0.000 0.971 173 Q CA 1.380 57.295 55.803 0.188 0.000 0.833 173 Q CB 0.069 28.905 28.738 0.163 0.000 0.896 173 Q HN 0.540 nan 8.270 nan 0.000 0.434 174 E N -0.750 119.492 120.200 0.071 0.000 2.340 174 E HA 0.002 4.353 4.350 0.003 0.000 0.194 174 E C 1.507 178.111 176.600 0.006 0.000 0.996 174 E CA 0.587 56.989 56.400 0.004 0.000 0.869 174 E CB 0.339 29.988 29.700 -0.084 0.000 0.835 174 E HN 0.346 nan 8.360 nan 0.000 0.493 175 G N 0.483 109.345 108.800 0.104 0.000 3.126 175 G HA2 -0.060 3.901 3.960 0.003 0.000 0.224 175 G HA3 -0.060 3.901 3.960 0.003 0.000 0.224 175 G C 0.257 175.100 174.900 -0.094 0.000 1.142 175 G CA -0.351 44.789 45.100 0.067 0.000 0.759 175 G HN 0.039 nan 8.290 nan 0.000 0.550 176 N N -0.584 118.144 118.700 0.046 0.000 2.735 176 N HA -0.157 4.584 4.740 0.003 0.000 0.248 176 N C -0.794 174.692 175.510 -0.040 0.000 1.083 176 N CA 0.645 53.701 53.050 0.010 0.000 0.703 176 N CB -1.642 36.819 38.487 -0.043 0.000 1.005 176 N HN 0.468 nan 8.380 nan 0.000 0.550 177 Y N 0.113 120.476 120.300 0.105 0.000 2.397 177 Y HA 0.118 4.670 4.550 0.002 0.000 0.335 177 Y C 2.264 178.242 175.900 0.129 0.000 1.213 177 Y CA 0.905 59.076 58.100 0.119 0.000 1.391 177 Y CB 0.772 39.316 38.460 0.139 0.000 1.293 177 Y HN 0.176 nan 8.280 nan 0.000 0.557 178 T N -2.937 111.762 114.554 0.242 0.000 2.955 178 T HA 0.224 4.576 4.350 0.003 0.000 0.251 178 T C 0.107 174.878 174.700 0.118 0.000 1.002 178 T CA -0.148 62.054 62.100 0.169 0.000 0.970 178 T CB 0.368 69.288 68.868 0.087 0.000 1.091 178 T HN 0.377 nan 8.240 nan 0.000 0.495 179 E N 1.469 121.744 120.200 0.125 0.000 2.212 179 E HA 0.641 4.993 4.350 0.003 0.000 0.268 179 E C -1.227 175.409 176.600 0.060 0.000 0.902 179 E CA -0.783 55.605 56.400 -0.020 0.000 0.779 179 E CB 2.294 31.989 29.700 -0.008 0.000 1.172 179 E HN 0.586 nan 8.360 nan 0.000 0.409 180 F N -1.079 118.809 119.950 -0.104 0.000 2.654 180 F HA 0.639 5.168 4.527 0.002 0.000 0.308 180 F C -1.060 174.652 175.800 -0.148 0.000 1.108 180 F CA -1.184 56.717 58.000 -0.166 0.000 0.957 180 F CB 1.371 40.179 39.000 -0.320 0.000 1.309 180 F HN 0.380 nan 8.300 nan 0.000 0.446 181 C N 5.068 124.490 119.300 0.203 0.000 2.789 181 C HA 0.755 5.217 4.460 0.003 0.000 0.367 181 C C -1.688 173.547 174.990 0.409 0.000 1.062 181 C CA -0.403 58.757 59.018 0.236 0.000 1.297 181 C CB -0.194 27.583 27.740 0.062 0.000 1.794 181 C HN 0.707 nan 8.230 nan 0.000 0.474 182 I N 5.113 125.953 120.570 0.450 0.000 2.418 182 I HA 0.384 4.555 4.170 0.003 0.000 0.287 182 I C 0.201 176.547 176.117 0.382 0.000 1.008 182 I CA -0.405 61.127 61.300 0.386 0.000 1.104 182 I CB 1.561 39.749 38.000 0.312 0.000 1.264 182 I HN 0.693 nan 8.210 nan 0.000 0.438 183 K N 5.070 125.620 120.400 0.250 0.000 2.412 183 K HA 0.312 4.634 4.320 0.003 0.000 0.281 183 K C -0.844 175.701 176.600 -0.092 0.000 1.027 183 K CA -0.071 56.119 56.287 -0.161 0.000 0.989 183 K CB 0.731 33.151 32.500 -0.133 0.000 0.935 183 K HN 0.424 nan 8.250 nan 0.000 0.475 184 V N 7.616 127.421 119.914 -0.181 0.000 2.266 184 V HA 0.024 4.146 4.120 0.003 0.000 0.271 184 V C 0.962 176.984 176.094 -0.120 0.000 1.032 184 V CA -0.534 61.709 62.300 -0.095 0.000 0.806 184 V CB 0.692 32.487 31.823 -0.048 0.000 1.052 184 V HN 0.834 nan 8.190 nan 0.000 0.449 185 L N 3.961 125.130 121.223 -0.090 0.000 2.012 185 L HA -0.047 4.295 4.340 0.003 0.000 0.210 185 L C 1.216 178.067 176.870 -0.031 0.000 1.073 185 L CA 2.193 57.007 54.840 -0.044 0.000 0.748 185 L CB -0.026 42.025 42.059 -0.013 0.000 0.891 185 L HN 0.692 nan 8.230 nan 0.000 0.431 186 C N 1.803 121.021 119.300 -0.136 0.000 2.647 186 C HA 0.521 4.982 4.460 0.003 0.000 0.273 186 C C -1.613 173.107 174.990 -0.449 0.000 1.088 186 C CA -1.369 57.438 59.018 -0.353 0.000 1.529 186 C CB 0.109 27.611 27.740 -0.397 0.000 1.810 186 C HN 0.424 nan 8.230 nan 0.000 0.422 187 P HA 0.059 nan 4.420 nan 0.000 0.255 187 P C 0.243 177.396 177.300 -0.244 0.000 1.248 187 P CA 0.684 63.643 63.100 -0.236 0.000 0.807 187 P CB -0.360 31.284 31.700 -0.092 0.000 1.150 188 Y N -1.453 118.694 120.300 -0.254 0.000 2.467 188 Y HA 0.333 4.884 4.550 0.003 0.000 0.250 188 Y C 0.786 176.619 175.900 -0.111 0.000 1.155 188 Y CA -0.689 57.273 58.100 -0.231 0.000 1.249 188 Y CB -1.003 37.219 38.460 -0.397 0.000 1.146 188 Y HN -0.235 nan 8.280 nan 0.000 0.524 189 T N -1.935 112.497 114.554 -0.203 0.000 2.882 189 T HA 0.269 4.620 4.350 0.003 0.000 0.287 189 T C -1.846 172.822 174.700 -0.053 0.000 1.014 189 T CA -1.973 60.087 62.100 -0.067 0.000 1.049 189 T CB 1.674 70.466 68.868 -0.126 0.000 1.001 189 T HN -0.157 nan 8.240 nan 0.000 0.525 190 P HA -0.081 nan 4.420 nan 0.000 0.215 190 P C 1.751 179.021 177.300 -0.049 0.000 1.157 190 P CA 0.451 63.536 63.100 -0.026 0.000 0.874 190 P CB -0.065 31.628 31.700 -0.012 0.000 0.790 191 L N -0.967 120.221 121.223 -0.058 0.000 2.012 191 L HA -0.177 4.164 4.340 0.003 0.000 0.210 191 L C 2.149 178.964 176.870 -0.091 0.000 1.073 191 L CA 1.959 56.758 54.840 -0.069 0.000 0.748 191 L CB -1.028 40.990 42.059 -0.069 0.000 0.891 191 L HN -0.144 nan 8.230 nan 0.000 0.431 192 I N -0.779 119.721 120.570 -0.116 0.000 2.252 192 I HA -0.291 3.881 4.170 0.003 0.000 0.245 192 I C 2.549 178.586 176.117 -0.134 0.000 1.102 192 I CA 1.615 62.830 61.300 -0.141 0.000 1.385 192 I CB -1.071 36.818 38.000 -0.185 0.000 1.064 192 I HN 0.385 nan 8.210 nan 0.000 0.414 193 M N -0.054 119.479 119.600 -0.111 0.000 2.159 193 M HA -0.236 4.245 4.480 0.003 0.000 0.263 193 M C 2.201 178.446 176.300 -0.093 0.000 1.063 193 M CA 1.614 56.858 55.300 -0.093 0.000 1.110 193 M CB -0.506 32.060 32.600 -0.057 0.000 1.374 193 M HN 0.263 nan 8.290 nan 0.000 0.411 194 E N 0.662 120.814 120.200 -0.081 0.000 2.051 194 E HA -0.270 4.082 4.350 0.003 0.000 0.192 194 E C 1.838 178.382 176.600 -0.094 0.000 0.991 194 E CA 1.578 57.934 56.400 -0.073 0.000 0.799 194 E CB 0.092 29.757 29.700 -0.058 0.000 0.748 194 E HN 0.350 nan 8.360 nan 0.000 0.449 195 E N 0.555 120.688 120.200 -0.112 0.000 2.072 195 E HA -0.137 4.214 4.350 0.003 0.000 0.191 195 E C 2.124 178.603 176.600 -0.201 0.000 0.985 195 E CA 0.959 57.278 56.400 -0.134 0.000 0.801 195 E CB -0.249 29.372 29.700 -0.132 0.000 0.750 195 E HN 0.327 nan 8.360 nan 0.000 0.452 196 L N -0.021 121.060 121.223 -0.237 0.000 2.046 196 L HA -0.177 4.164 4.340 0.003 0.000 0.208 196 L C 2.483 179.182 176.870 -0.285 0.000 1.077 196 L CA 1.392 56.019 54.840 -0.355 0.000 0.747 196 L CB -0.422 41.456 42.059 -0.303 0.000 0.896 196 L HN 0.103 nan 8.230 nan 0.000 0.432 197 S N -0.499 115.102 115.700 -0.165 0.000 2.368 197 S HA -0.162 4.310 4.470 0.003 0.000 0.225 197 S C 2.043 176.591 174.600 -0.087 0.000 1.030 197 S CA 1.139 59.279 58.200 -0.101 0.000 0.999 197 S CB -0.227 62.935 63.200 -0.064 0.000 0.844 197 S HN 0.356 nan 8.310 nan 0.000 0.459 198 R N 0.636 121.079 120.500 -0.095 0.000 2.081 198 R HA 0.033 4.375 4.340 0.003 0.000 0.235 198 R C 2.276 178.540 176.300 -0.060 0.000 1.131 198 R CA 1.069 57.129 56.100 -0.066 0.000 0.960 198 R CB -0.544 29.720 30.300 -0.061 0.000 0.856 198 R HN 0.348 nan 8.270 nan 0.000 0.436 199 L N 0.532 121.676 121.223 -0.131 0.000 2.083 199 L HA -0.225 4.117 4.340 0.003 0.000 0.209 199 L C 2.790 179.701 176.870 0.068 0.000 1.083 199 L CA 1.383 56.166 54.840 -0.095 0.000 0.752 199 L CB -0.380 41.373 42.059 -0.509 0.000 0.899 199 L HN 0.302 nan 8.230 nan 0.000 0.433 200 Q N 0.161 119.946 119.800 -0.025 0.000 2.119 200 Q HA -0.199 4.143 4.340 0.003 0.000 0.201 200 Q C 2.405 178.501 176.000 0.160 0.000 0.972 200 Q CA 1.248 57.157 55.803 0.177 0.000 0.847 200 Q CB 0.003 28.786 28.738 0.075 0.000 0.903 200 Q HN 0.503 nan 8.270 nan 0.000 0.433 201 L N 0.526 121.786 121.223 0.063 0.000 2.042 201 L HA -0.233 4.109 4.340 0.003 0.000 0.210 201 L C 2.612 179.496 176.870 0.023 0.000 1.076 201 L CA 1.628 56.491 54.840 0.040 0.000 0.749 201 L CB -0.291 41.771 42.059 0.006 0.000 0.893 201 L HN 0.228 nan 8.230 nan 0.000 0.432 202 K N -1.739 118.647 120.400 -0.023 0.000 2.211 202 K HA -0.075 4.246 4.320 0.003 0.000 0.201 202 K C 1.631 178.087 176.600 -0.241 0.000 1.052 202 K CA 0.766 56.939 56.287 -0.191 0.000 0.973 202 K CB 0.272 32.554 32.500 -0.363 0.000 0.766 202 K HN 0.375 nan 8.250 nan 0.000 0.466 203 H N -0.978 118.242 119.070 0.250 0.000 2.986 203 H HA 0.220 4.778 4.556 0.004 0.000 0.267 203 H C 0.866 176.456 175.328 0.436 0.000 1.072 203 H CA 0.581 56.823 56.048 0.324 0.000 1.202 203 H CB 1.188 31.146 29.762 0.327 0.000 1.535 203 H HN 0.416 nan 8.280 nan 0.000 0.522 204 G N 0.600 109.694 108.800 0.491 0.000 2.593 204 G HA2 0.013 3.975 3.960 0.003 0.000 0.237 204 G HA3 0.013 3.975 3.960 0.003 0.000 0.237 204 G C 0.436 175.711 174.900 0.626 0.000 1.312 204 G CA 0.149 45.505 45.100 0.427 0.000 0.896 204 G HN 1.000 nan 8.290 nan 0.000 0.574 205 G N -2.250 106.788 108.800 0.396 0.000 2.725 205 G HA2 0.559 4.520 3.960 0.003 0.000 0.220 205 G HA3 0.559 4.520 3.960 0.003 0.000 0.220 205 G C 0.961 176.098 174.900 0.395 0.000 1.357 205 G CA 0.724 46.029 45.100 0.342 0.000 0.866 205 G HN 2.939 nan 8.290 nan 0.000 0.548 206 G N -2.006 107.024 108.800 0.383 0.000 2.663 206 G HA2 0.734 4.695 3.960 0.003 0.000 0.299 206 G HA3 0.734 4.695 3.960 0.003 0.000 0.299 206 G C -1.328 173.762 174.900 0.316 0.000 1.372 206 G CA -0.588 44.681 45.100 0.281 0.000 0.781 206 G HN 1.146 nan 8.290 nan 0.000 0.491 207 L N 0.587 121.917 121.223 0.178 0.000 2.341 207 L HA 0.733 5.075 4.340 0.003 0.000 0.278 207 L C -0.046 176.869 176.870 0.076 0.000 1.005 207 L CA -1.200 53.740 54.840 0.166 0.000 0.818 207 L CB 1.818 43.951 42.059 0.124 0.000 1.259 207 L HN 0.547 nan 8.230 nan 0.000 0.418 208 V N 0.593 120.570 119.914 0.106 0.000 2.823 208 V HA 0.726 4.847 4.120 0.003 0.000 0.312 208 V C -0.733 175.458 176.094 0.162 0.000 1.072 208 V CA -0.941 61.406 62.300 0.078 0.000 0.937 208 V CB 2.015 33.826 31.823 -0.021 0.000 1.013 208 V HN 0.798 nan 8.190 nan 0.000 0.430 209 R N 3.029 123.588 120.500 0.099 0.000 2.265 209 R HA 0.688 5.030 4.340 0.003 0.000 0.328 209 R C -1.202 175.004 176.300 -0.157 0.000 0.969 209 R CA -0.453 55.658 56.100 0.018 0.000 0.832 209 R CB 1.206 31.481 30.300 -0.042 0.000 1.139 209 R HN 0.792 nan 8.270 nan 0.000 0.457 210 V N 8.331 128.121 119.914 -0.206 0.000 2.488 210 V HA 0.250 4.371 4.120 0.003 0.000 0.277 210 V C -1.491 174.248 176.094 -0.591 0.000 1.046 210 V CA -1.374 60.534 62.300 -0.654 0.000 0.986 210 V CB 1.533 33.162 31.823 -0.323 0.000 0.989 210 V HN 0.830 nan 8.190 nan 0.000 0.475 211 P HA 0.021 nan 4.420 nan 0.000 0.233 211 P C 1.318 178.426 177.300 -0.319 0.000 1.167 211 P CA 0.620 63.449 63.100 -0.451 0.000 0.770 211 P CB 0.239 31.706 31.700 -0.388 0.000 0.837 212 L N -1.425 119.590 121.223 -0.345 0.000 2.465 212 L HA -0.001 4.341 4.340 0.003 0.000 0.224 212 L C 1.025 177.827 176.870 -0.114 0.000 1.145 212 L CA 0.451 55.182 54.840 -0.182 0.000 0.834 212 L CB -0.723 41.251 42.059 -0.142 0.000 0.944 212 L HN -0.156 nan 8.230 nan 0.000 0.451 213 S N 0.272 115.903 115.700 -0.116 0.000 2.562 213 S HA 0.192 4.664 4.470 0.003 0.000 0.281 213 S C 0.496 175.043 174.600 -0.088 0.000 1.333 213 S CA -0.408 57.761 58.200 -0.051 0.000 1.052 213 S CB 0.510 63.697 63.200 -0.022 0.000 0.884 213 S HN 0.209 nan 8.310 nan 0.000 0.506 214 R N 1.899 122.361 120.500 -0.063 0.000 2.641 214 R HA 0.151 4.493 4.340 0.003 0.000 0.269 214 R C 0.958 177.170 176.300 -0.147 0.000 1.074 214 R CA -0.550 55.481 56.100 -0.115 0.000 1.133 214 R CB 0.213 30.463 30.300 -0.084 0.000 1.029 214 R HN 0.570 nan 8.270 nan 0.000 0.488 215 N N 0.451 118.980 118.700 -0.284 0.000 2.453 215 N HA -0.118 4.623 4.740 0.003 0.000 0.183 215 N C 1.111 176.619 175.510 -0.003 0.000 1.041 215 N CA 1.237 54.086 53.050 -0.335 0.000 0.900 215 N CB -0.024 37.927 38.487 -0.894 0.000 0.961 215 N HN 0.527 nan 8.380 nan 0.000 0.443 216 S N -1.389 114.296 115.700 -0.024 0.000 2.607 216 S HA 0.019 4.491 4.470 0.003 0.000 0.224 216 S C 0.930 175.795 174.600 0.443 0.000 0.969 216 S CA -0.071 58.256 58.200 0.212 0.000 0.927 216 S CB 0.103 63.236 63.200 -0.111 0.000 0.772 216 S HN 0.169 nan 8.310 nan 0.000 0.533 217 T N 0.330 115.081 114.554 0.328 0.000 2.876 217 T HA 0.309 4.661 4.350 0.003 0.000 0.289 217 T C -0.365 174.429 174.700 0.157 0.000 1.014 217 T CA -0.691 61.612 62.100 0.339 0.000 0.986 217 T CB 1.276 70.264 68.868 0.200 0.000 1.021 217 T HN 0.256 nan 8.240 nan 0.000 0.458 218 H N 3.141 122.234 119.070 0.039 0.000 2.538 218 H HA 0.213 4.770 4.556 0.002 0.000 0.286 218 H C 0.596 175.888 175.328 -0.059 0.000 1.035 218 H CA -0.095 55.825 56.048 -0.214 0.000 1.169 218 H CB 0.204 29.819 29.762 -0.244 0.000 1.417 218 H HN 0.786 nan 8.280 nan 0.000 0.567 219 E N 0.941 121.207 120.200 0.111 0.000 2.502 219 E HA 0.059 4.411 4.350 0.003 0.000 0.261 219 E C -0.542 176.049 176.600 -0.014 0.000 0.974 219 E CA 0.382 56.786 56.400 0.007 0.000 0.936 219 E CB 0.850 30.524 29.700 -0.044 0.000 0.926 219 E HN 0.247 nan 8.360 nan 0.000 0.459 220 M N 2.038 121.587 119.600 -0.085 0.000 2.667 220 M HA 0.393 4.874 4.480 0.003 0.000 0.286 220 M C -1.479 174.719 176.300 -0.170 0.000 1.270 220 M CA -0.967 54.328 55.300 -0.009 0.000 0.826 220 M CB 2.122 34.770 32.600 0.080 0.000 1.743 220 M HN 0.481 nan 8.290 nan 0.000 0.460 221 Y N -0.190 120.217 120.300 0.180 0.000 2.364 221 Y HA 0.336 4.887 4.550 0.001 0.000 0.340 221 Y C -0.946 175.136 175.900 0.302 0.000 0.975 221 Y CA -0.382 57.865 58.100 0.244 0.000 1.089 221 Y CB 1.257 39.863 38.460 0.243 0.000 1.192 221 Y HN 0.588 nan 8.280 nan 0.000 0.454 222 W N 6.623 128.076 121.300 0.256 0.000 2.387 222 W HA 0.555 5.216 4.660 0.002 0.000 0.310 222 W C -1.135 175.639 176.519 0.426 0.000 1.181 222 W CA -1.254 56.260 57.345 0.281 0.000 1.333 222 W CB 0.267 29.858 29.460 0.218 0.000 1.286 222 W HN 0.300 nan 8.180 nan 0.000 0.455 223 V N 3.705 123.725 119.914 0.175 0.000 2.914 223 V HA 0.564 4.685 4.120 0.003 0.000 0.314 223 V C 0.708 176.470 176.094 -0.553 0.000 1.084 223 V CA -0.267 61.928 62.300 -0.175 0.000 0.963 223 V CB 1.481 33.284 31.823 -0.035 0.000 1.025 223 V HN 0.576 nan 8.190 nan 0.000 0.432 224 S N 1.390 116.452 115.700 -1.062 0.000 2.496 224 S HA 0.121 4.593 4.470 0.003 0.000 0.224 224 S C 1.426 175.808 174.600 -0.364 0.000 0.996 224 S CA 0.749 58.335 58.200 -1.023 0.000 0.927 224 S CB -0.130 62.312 63.200 -1.265 0.000 0.774 224 S HN 1.585 nan 8.310 nan 0.000 0.524 225 G N 0.332 109.009 108.800 -0.205 0.000 3.448 225 G HA2 0.422 4.383 3.960 0.003 0.000 0.261 225 G HA3 0.422 4.383 3.960 0.003 0.000 0.261 225 G C -0.002 174.945 174.900 0.079 0.000 1.173 225 G CA 0.087 45.163 45.100 -0.040 0.000 0.835 225 G HN 0.476 nan 8.290 nan 0.000 0.534 226 T N -0.475 114.096 114.554 0.028 0.000 2.778 226 T HA 0.673 5.024 4.350 0.003 0.000 0.293 226 T C -1.591 173.138 174.700 0.048 0.000 1.144 226 T CA -0.735 61.392 62.100 0.044 0.000 1.010 226 T CB 1.526 70.361 68.868 -0.055 0.000 1.325 226 T HN 0.000 nan 8.240 nan 0.000 0.515 227 R N 1.903 122.436 120.500 0.056 0.000 2.538 227 R HA 0.632 4.974 4.340 0.003 0.000 0.292 227 R C -0.636 175.702 176.300 0.064 0.000 1.008 227 R CA -0.632 55.515 56.100 0.078 0.000 0.896 227 R CB 1.153 31.498 30.300 0.075 0.000 1.187 227 R HN 0.988 nan 8.270 nan 0.000 0.440 228 T N -2.287 112.313 114.554 0.077 0.000 2.838 228 T HA 0.442 4.793 4.350 0.003 0.000 0.292 228 T C -0.177 174.559 174.700 0.061 0.000 1.113 228 T CA -0.853 61.283 62.100 0.060 0.000 1.008 228 T CB 2.045 70.945 68.868 0.053 0.000 1.259 228 T HN 0.428 nan 8.240 nan 0.000 0.520 229 D N -0.070 120.357 120.400 0.045 0.000 2.440 229 D HA 0.327 4.969 4.640 0.003 0.000 0.269 229 D C 0.895 177.212 176.300 0.028 0.000 1.249 229 D CA -0.588 53.433 54.000 0.035 0.000 1.055 229 D CB 0.330 41.146 40.800 0.027 0.000 1.104 229 D HN 0.296 nan 8.370 nan 0.000 0.561 230 V N -0.703 119.217 119.914 0.011 0.000 2.602 230 V HA -0.054 4.067 4.120 0.003 0.000 0.235 230 V C 2.478 178.576 176.094 0.007 0.000 1.087 230 V CA 0.489 62.787 62.300 -0.003 0.000 1.117 230 V CB -0.336 31.466 31.823 -0.035 0.000 0.820 230 V HN 0.467 nan 8.190 nan 0.000 0.490 231 V N 1.391 121.308 119.914 0.006 0.000 2.295 231 V HA -0.176 3.946 4.120 0.003 0.000 0.246 231 V C 2.630 178.738 176.094 0.025 0.000 1.049 231 V CA 2.506 64.814 62.300 0.013 0.000 1.024 231 V CB -1.421 30.408 31.823 0.010 0.000 0.648 231 V HN 0.616 nan 8.190 nan 0.000 0.447 232 G N -0.825 107.989 108.800 0.024 0.000 2.402 232 G HA2 -0.201 3.760 3.960 0.003 0.000 0.216 232 G HA3 -0.201 3.760 3.960 0.003 0.000 0.216 232 G C 1.701 176.620 174.900 0.032 0.000 1.162 232 G CA 1.380 46.496 45.100 0.027 0.000 0.777 232 G HN 0.458 nan 8.290 nan 0.000 0.539 233 T N 0.835 115.409 114.554 0.034 0.000 2.746 233 T HA -0.104 4.247 4.350 0.003 0.000 0.267 233 T C 2.566 177.297 174.700 0.051 0.000 1.039 233 T CA 1.300 63.424 62.100 0.039 0.000 1.142 233 T CB -0.215 68.678 68.868 0.041 0.000 0.866 233 T HN 0.060 nan 8.240 nan 0.000 0.444 234 V N 1.205 121.156 119.914 0.061 0.000 2.358 234 V HA -0.133 3.989 4.120 0.003 0.000 0.246 234 V C 2.702 178.870 176.094 0.122 0.000 1.047 234 V CA 1.632 63.995 62.300 0.105 0.000 1.035 234 V CB -0.751 31.115 31.823 0.071 0.000 0.658 234 V HN 0.409 nan 8.190 nan 0.000 0.452 235 S N 0.383 116.128 115.700 0.074 0.000 2.383 235 S HA -0.250 4.222 4.470 0.003 0.000 0.229 235 S C 1.919 176.539 174.600 0.034 0.000 1.030 235 S CA 1.946 60.182 58.200 0.060 0.000 1.002 235 S CB -0.574 62.651 63.200 0.042 0.000 0.829 235 S HN 0.723 nan 8.310 nan 0.000 0.467 236 N N 1.135 119.849 118.700 0.023 0.000 2.104 236 N HA -0.102 4.639 4.740 0.003 0.000 0.190 236 N C 1.437 176.924 175.510 -0.039 0.000 1.024 236 N CA 1.424 54.474 53.050 0.000 0.000 0.853 236 N CB -0.263 38.229 38.487 0.008 0.000 1.008 236 N HN 0.183 nan 8.380 nan 0.000 0.424 237 V N -0.230 119.652 119.914 -0.053 0.000 2.358 237 V HA -0.174 3.948 4.120 0.003 0.000 0.246 237 V C 2.263 178.160 176.094 -0.330 0.000 1.047 237 V CA 1.833 64.019 62.300 -0.189 0.000 1.035 237 V CB -0.759 30.944 31.823 -0.201 0.000 0.658 237 V HN 0.349 nan 8.190 nan 0.000 0.452 238 S N -0.200 115.395 115.700 -0.174 0.000 2.370 238 S HA -0.224 4.247 4.470 0.003 0.000 0.226 238 S C 2.078 176.605 174.600 -0.121 0.000 1.033 238 S CA 1.570 59.678 58.200 -0.154 0.000 1.011 238 S CB -0.350 62.906 63.200 0.093 0.000 0.852 238 S HN 0.538 nan 8.310 nan 0.000 0.457 239 R N 0.358 120.825 120.500 -0.055 0.000 2.092 239 R HA -0.008 4.333 4.340 0.003 0.000 0.231 239 R C 2.373 178.654 176.300 -0.031 0.000 1.119 239 R CA 1.043 57.131 56.100 -0.020 0.000 0.970 239 R CB -0.584 29.714 30.300 -0.003 0.000 0.864 239 R HN 0.299 nan 8.270 nan 0.000 0.440 240 L N 1.223 122.402 121.223 -0.072 0.000 2.017 240 L HA -0.141 4.201 4.340 0.003 0.000 0.208 240 L C 1.955 178.793 176.870 -0.054 0.000 1.073 240 L CA 1.692 56.492 54.840 -0.066 0.000 0.745 240 L CB -0.380 41.620 42.059 -0.098 0.000 0.894 240 L HN 0.116 nan 8.230 nan 0.000 0.432 241 L N -1.251 119.887 121.223 -0.142 0.000 2.141 241 L HA -0.173 4.168 4.340 0.003 0.000 0.209 241 L C 2.324 179.337 176.870 0.239 0.000 1.094 241 L CA 1.526 56.337 54.840 -0.047 0.000 0.763 241 L CB -1.059 40.707 42.059 -0.488 0.000 0.908 241 L HN 0.300 nan 8.230 nan 0.000 0.437 242 T N -0.708 113.942 114.554 0.159 0.000 2.777 242 T HA -0.124 4.228 4.350 0.003 0.000 0.266 242 T C 2.062 176.831 174.700 0.115 0.000 1.040 242 T CA 1.019 63.233 62.100 0.189 0.000 1.141 242 T CB -0.090 68.858 68.868 0.133 0.000 0.868 242 T HN 0.269 nan 8.240 nan 0.000 0.444 243 R N 0.791 121.338 120.500 0.078 0.000 2.081 243 R HA 0.026 4.367 4.340 0.003 0.000 0.235 243 R C 2.668 179.021 176.300 0.087 0.000 1.131 243 R CA 1.109 57.245 56.100 0.060 0.000 0.960 243 R CB -0.189 30.132 30.300 0.034 0.000 0.856 243 R HN 0.336 nan 8.270 nan 0.000 0.436 244 R N 0.067 120.647 120.500 0.133 0.000 2.152 244 R HA -0.067 4.275 4.340 0.003 0.000 0.232 244 R C 2.181 178.659 176.300 0.297 0.000 1.117 244 R CA 1.111 57.325 56.100 0.190 0.000 0.981 244 R CB -0.144 30.260 30.300 0.173 0.000 0.870 244 R HN 0.247 nan 8.270 nan 0.000 0.451 245 M N 0.299 120.050 119.600 0.252 0.000 2.388 245 M HA -0.024 4.458 4.480 0.003 0.000 0.265 245 M C 1.534 177.814 176.300 -0.033 0.000 1.088 245 M CA 1.259 56.527 55.300 -0.053 0.000 1.134 245 M CB 0.353 32.711 32.600 -0.403 0.000 1.384 245 M HN 0.128 nan 8.290 nan 0.000 0.447 246 L N -0.240 120.992 121.223 0.015 0.000 2.307 246 L HA 0.000 4.342 4.340 0.003 0.000 0.211 246 L C 0.551 177.433 176.870 0.020 0.000 1.099 246 L CA -0.107 54.736 54.840 0.005 0.000 0.816 246 L CB -0.470 41.595 42.059 0.011 0.000 0.952 246 L HN 0.216 nan 8.230 nan 0.000 0.455 247 N N 0.751 119.475 118.700 0.040 0.000 2.445 247 N HA 0.153 4.895 4.740 0.003 0.000 0.264 247 N C -0.186 175.350 175.510 0.043 0.000 1.227 247 N CA -0.147 52.926 53.050 0.038 0.000 0.963 247 N CB 0.534 39.046 38.487 0.041 0.000 1.188 247 N HN -0.021 nan 8.380 nan 0.000 0.491 248 K N 1.297 121.717 120.400 0.033 0.000 2.355 248 K HA 0.177 4.499 4.320 0.003 0.000 0.270 248 K C -2.014 174.611 176.600 0.042 0.000 1.003 248 K CA -0.912 55.395 56.287 0.033 0.000 0.957 248 K CB 0.072 32.585 32.500 0.023 0.000 0.939 248 K HN 0.413 nan 8.250 nan 0.000 0.482 249 P HA 0.060 nan 4.420 nan 0.000 0.275 249 P C -1.227 176.086 177.300 0.022 0.000 1.228 249 P CA -0.247 62.879 63.100 0.044 0.000 0.786 249 P CB 0.810 32.540 31.700 0.050 0.000 0.927 250 Q N 2.212 122.017 119.800 0.008 0.000 2.356 250 Q HA 0.425 4.767 4.340 0.003 0.000 0.270 250 Q C -2.314 173.679 176.000 -0.012 0.000 1.058 250 Q CA -2.159 53.644 55.803 -0.000 0.000 0.802 250 Q CB 2.072 30.809 28.738 -0.002 0.000 1.303 250 Q HN 0.366 nan 8.270 nan 0.000 0.444 251 P HA 0.092 nan 4.420 nan 0.000 0.270 251 P C -2.526 174.761 177.300 -0.022 0.000 1.223 251 P CA -1.114 61.977 63.100 -0.015 0.000 0.785 251 P CB -0.205 31.491 31.700 -0.007 0.000 0.923 252 P HA 0.097 nan 4.420 nan 0.000 0.274 252 P C -0.475 176.812 177.300 -0.021 0.000 1.246 252 P CA 0.056 63.135 63.100 -0.034 0.000 0.795 252 P CB 0.200 31.876 31.700 -0.041 0.000 1.006 253 T N 2.054 116.596 114.554 -0.021 0.000 2.749 253 T HA 0.290 4.641 4.350 0.003 0.000 0.295 253 T C 0.434 175.130 174.700 -0.007 0.000 0.936 253 T CA -0.289 61.805 62.100 -0.010 0.000 1.060 253 T CB -0.114 68.750 68.868 -0.006 0.000 0.904 253 T HN 0.199 nan 8.240 nan 0.000 0.500 254 L N 4.263 125.486 121.223 -0.000 0.000 2.380 254 L HA 0.401 4.743 4.340 0.003 0.000 0.273 254 L C 0.704 177.581 176.870 0.012 0.000 1.138 254 L CA -0.169 54.673 54.840 0.005 0.000 0.832 254 L CB 0.651 42.714 42.059 0.007 0.000 1.124 254 L HN 0.780 nan 8.230 nan 0.000 0.454 255 E N 1.424 121.634 120.200 0.017 0.000 2.416 255 E HA 0.342 4.694 4.350 0.003 0.000 0.273 255 E C -1.567 175.051 176.600 0.029 0.000 0.935 255 E CA -1.064 55.352 56.400 0.025 0.000 0.784 255 E CB 1.495 31.216 29.700 0.035 0.000 1.301 255 E HN 0.287 nan 8.360 nan 0.000 0.454 256 D N 1.462 121.881 120.400 0.032 0.000 2.455 256 D HA 0.056 4.697 4.640 0.003 0.000 0.241 256 D C -0.429 175.899 176.300 0.046 0.000 1.138 256 D CA 0.263 54.285 54.000 0.036 0.000 0.877 256 D CB 0.778 41.598 40.800 0.032 0.000 1.187 256 D HN 0.401 nan 8.370 nan 0.000 0.451 257 D N 0.212 120.645 120.400 0.054 0.000 2.384 257 D HA 0.062 4.704 4.640 0.003 0.000 0.244 257 D C -0.420 175.924 176.300 0.074 0.000 1.251 257 D CA -0.428 53.609 54.000 0.063 0.000 0.961 257 D CB 0.909 41.751 40.800 0.071 0.000 1.116 257 D HN -0.086 nan 8.370 nan 0.000 0.484 258 V N 2.416 122.380 119.914 0.082 0.000 2.485 258 V HA 0.131 4.252 4.120 0.003 0.000 0.287 258 V C 0.429 176.591 176.094 0.113 0.000 1.022 258 V CA 0.256 62.623 62.300 0.111 0.000 1.067 258 V CB 0.055 31.959 31.823 0.135 0.000 0.967 258 V HN 0.298 nan 8.190 nan 0.000 0.479 259 I N 6.500 127.134 120.570 0.107 0.000 2.418 259 I HA 0.428 4.600 4.170 0.003 0.000 0.287 259 I C -0.348 175.820 176.117 0.086 0.000 1.008 259 I CA -0.349 61.007 61.300 0.093 0.000 1.104 259 I CB 1.635 39.683 38.000 0.081 0.000 1.264 259 I HN 0.396 nan 8.210 nan 0.000 0.438 260 L N 4.781 126.051 121.223 0.079 0.000 2.360 260 L HA 0.457 4.799 4.340 0.003 0.000 0.271 260 L C 0.071 176.969 176.870 0.048 0.000 1.057 260 L CA -0.891 53.987 54.840 0.063 0.000 0.803 260 L CB 0.966 43.070 42.059 0.075 0.000 1.207 260 L HN 0.468 nan 8.230 nan 0.000 0.445 261 D N 0.987 121.409 120.400 0.038 0.000 2.363 261 D HA 0.260 4.901 4.640 0.003 0.000 0.240 261 D C 0.017 176.352 176.300 0.058 0.000 1.236 261 D CA 0.140 54.163 54.000 0.039 0.000 0.927 261 D CB 0.648 41.464 40.800 0.027 0.000 1.150 261 D HN 0.154 nan 8.370 nan 0.000 0.458 262 M N -0.275 119.362 119.600 0.063 0.000 2.654 262 M HA 0.619 5.100 4.480 0.003 0.000 0.310 262 M C 0.579 176.956 176.300 0.127 0.000 1.211 262 M CA -0.590 54.767 55.300 0.095 0.000 0.947 262 M CB 0.938 33.577 32.600 0.065 0.000 1.647 262 M HN 0.578 nan 8.290 nan 0.000 0.481 263 G N 0.756 109.688 108.800 0.220 0.000 2.357 263 G HA2 0.127 4.089 3.960 0.003 0.000 0.643 263 G HA3 0.127 4.089 3.960 0.003 0.000 0.643 263 G C -0.755 174.261 174.900 0.194 0.000 1.358 263 G CA -0.566 44.658 45.100 0.206 0.000 0.986 263 G HN 0.961 nan 8.290 nan 0.000 0.620 264 T N -1.302 113.288 114.554 0.060 0.000 2.902 264 T HA 0.845 5.197 4.350 0.003 0.000 0.280 264 T C 0.486 175.104 174.700 -0.137 0.000 0.992 264 T CA -0.445 61.544 62.100 -0.185 0.000 1.015 264 T CB 2.124 70.845 68.868 -0.246 0.000 1.044 264 T HN 0.774 nan 8.240 nan 0.000 0.520 265 R N 0.000 120.383 120.500 -0.195 0.000 2.786 265 R HA 0.000 4.342 4.340 0.003 0.000 0.208 265 R CA 0.000 56.023 56.100 -0.128 0.000 0.921 265 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 265 R HN 0.000 nan 8.270 nan 0.000 0.535