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 3cg5_1_A DATA FIRST_RESID 43 DATA SEQUENCE DLADRFAELE RRYDARLGVY VPATGTTAAI EYRADERFAF CSTFKAPLVA DATA SEQUENCE AVLHQNPLTH LDKLITYTSD DIRSISPVAQ QHVQTGMTIG QLCDAAIRYS DATA SEQUENCE DGTAANLLLA DLGGPGGGTA AFTGYLRSLG DTVSRLDAEE PELNRDPPGD DATA SEQUENCE ERDTTTPHAI ALVLQQLVLG NALPPDKRAL LTDWMARNTT GAKRIRAGFP DATA SEQUENCE ADWKVIDKTG TGDYGRANDI AVVWSPTGVP YVVAVMSDRA GGGYDAEPRE DATA SEQUENCE ALLAEAATCV AGVLA 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 43 D HA 0.000 nan 4.640 nan 0.000 0.175 43 D C 0.000 176.180 176.300 -0.200 0.000 2.045 43 D CA 0.000 53.928 54.000 -0.121 0.000 0.868 43 D CB 0.000 40.756 40.800 -0.073 0.000 0.688 44 L N 4.420 125.497 121.223 -0.242 0.000 2.012 44 L HA -0.019 4.337 4.340 0.027 0.000 0.210 44 L C 2.609 179.147 176.870 -0.553 0.000 1.073 44 L CA 2.902 57.459 54.840 -0.472 0.000 0.748 44 L CB -0.848 40.990 42.059 -0.369 0.000 0.891 44 L HN 0.667 nan 8.230 nan 0.000 0.431 45 A N -1.154 121.572 122.820 -0.157 0.000 1.933 45 A HA -0.213 4.123 4.320 0.027 0.000 0.218 45 A C 1.987 179.563 177.584 -0.013 0.000 1.175 45 A CA 1.789 53.868 52.037 0.071 0.000 0.628 45 A CB -0.723 18.430 19.000 0.255 0.000 0.814 45 A HN 0.502 nan 8.150 nan 0.000 0.444 46 D N -0.427 119.935 120.400 -0.064 0.000 2.117 46 D HA -0.127 4.529 4.640 0.027 0.000 0.197 46 D C 2.162 178.393 176.300 -0.115 0.000 0.987 46 D CA 0.899 54.866 54.000 -0.055 0.000 0.829 46 D CB -0.275 40.492 40.800 -0.056 0.000 0.961 46 D HN 0.222 nan 8.370 nan 0.000 0.460 47 R N 0.023 120.376 120.500 -0.244 0.000 2.081 47 R HA -0.077 4.279 4.340 0.027 0.000 0.235 47 R C 2.338 178.506 176.300 -0.220 0.000 1.131 47 R CA 0.574 56.512 56.100 -0.271 0.000 0.960 47 R CB -0.899 29.158 30.300 -0.404 0.000 0.856 47 R HN 0.270 nan 8.270 nan 0.000 0.436 48 F N 0.792 120.555 119.950 -0.312 0.000 2.146 48 F HA -0.041 4.501 4.527 0.026 0.000 0.298 48 F C 2.561 178.142 175.800 -0.365 0.000 1.096 48 F CA 0.734 58.420 58.000 -0.524 0.000 1.275 48 F CB -1.197 37.051 39.000 -1.254 0.000 1.008 48 F HN 0.043 nan 8.300 nan 0.000 0.480 49 A N -0.182 122.613 122.820 -0.040 0.000 1.933 49 A HA -0.206 4.131 4.320 0.027 0.000 0.218 49 A C 2.150 179.790 177.584 0.093 0.000 1.175 49 A CA 1.773 53.894 52.037 0.139 0.000 0.628 49 A CB -0.820 18.291 19.000 0.184 0.000 0.814 49 A HN 0.421 nan 8.150 nan 0.000 0.444 50 E N -0.179 120.045 120.200 0.041 0.000 2.051 50 E HA -0.159 4.207 4.350 0.027 0.000 0.192 50 E C 1.944 178.587 176.600 0.072 0.000 0.991 50 E CA 1.254 57.675 56.400 0.035 0.000 0.799 50 E CB -0.282 29.416 29.700 -0.003 0.000 0.748 50 E HN 0.635 nan 8.360 nan 0.000 0.449 51 L N 0.897 122.185 121.223 0.108 0.000 2.046 51 L HA -0.209 4.147 4.340 0.027 0.000 0.208 51 L C 2.360 179.393 176.870 0.272 0.000 1.077 51 L CA 1.220 56.194 54.840 0.224 0.000 0.747 51 L CB -0.444 41.741 42.059 0.209 0.000 0.896 51 L HN 0.169 nan 8.230 nan 0.000 0.432 52 E N 0.031 120.347 120.200 0.193 0.000 2.097 52 E HA -0.249 4.117 4.350 0.027 0.000 0.196 52 E C 2.349 179.048 176.600 0.165 0.000 1.000 52 E CA 1.251 57.769 56.400 0.197 0.000 0.804 52 E CB -0.088 29.737 29.700 0.209 0.000 0.740 52 E HN 0.458 nan 8.360 nan 0.000 0.454 53 R N 0.383 120.955 120.500 0.119 0.000 2.075 53 R HA -0.086 4.270 4.340 0.027 0.000 0.232 53 R C 2.498 178.820 176.300 0.036 0.000 1.126 53 R CA 1.076 57.220 56.100 0.072 0.000 0.963 53 R CB -0.284 30.045 30.300 0.049 0.000 0.858 53 R HN 0.059 nan 8.270 nan 0.000 0.435 54 R N 0.144 120.650 120.500 0.009 0.000 2.105 54 R HA -0.165 4.191 4.340 0.027 0.000 0.239 54 R C 0.794 176.937 176.300 -0.262 0.000 1.135 54 R CA 1.613 57.617 56.100 -0.161 0.000 0.967 54 R CB -0.010 30.133 30.300 -0.262 0.000 0.861 54 R HN 0.270 nan 8.270 nan 0.000 0.442 55 Y N -0.005 120.315 120.300 0.034 0.000 2.507 55 Y HA 0.150 4.715 4.550 0.025 0.000 0.254 55 Y C -0.222 175.705 175.900 0.044 0.000 1.171 55 Y CA -0.193 57.929 58.100 0.036 0.000 1.238 55 Y CB 0.479 38.962 38.460 0.037 0.000 1.148 55 Y HN 0.144 nan 8.280 nan 0.000 0.525 56 D N 1.195 121.682 120.400 0.145 0.000 2.740 56 D HA -0.185 4.471 4.640 0.027 0.000 0.231 56 D C -0.388 175.995 176.300 0.138 0.000 1.194 56 D CA 0.889 54.959 54.000 0.116 0.000 0.673 56 D CB -0.725 40.125 40.800 0.084 0.000 0.995 56 D HN 0.392 nan 8.370 nan 0.000 0.411 57 A N 1.519 124.436 122.820 0.162 0.000 2.479 57 A HA 0.806 5.142 4.320 0.027 0.000 0.296 57 A C -0.285 177.397 177.584 0.163 0.000 1.121 57 A CA -0.755 51.377 52.037 0.160 0.000 0.743 57 A CB 1.563 20.663 19.000 0.167 0.000 1.323 57 A HN 0.270 nan 8.150 nan 0.000 0.415 58 R N 0.641 121.246 120.500 0.176 0.000 2.338 58 R HA 0.598 4.954 4.340 0.027 0.000 0.317 58 R C -1.791 174.703 176.300 0.323 0.000 0.968 58 R CA -0.520 55.716 56.100 0.227 0.000 0.849 58 R CB 0.984 31.375 30.300 0.151 0.000 1.128 58 R HN 0.647 nan 8.270 nan 0.000 0.448 59 L N 3.464 124.873 121.223 0.311 0.000 2.341 59 L HA 0.708 5.064 4.340 0.027 0.000 0.278 59 L C -0.785 176.201 176.870 0.193 0.000 1.005 59 L CA -0.086 54.852 54.840 0.164 0.000 0.818 59 L CB 2.070 44.162 42.059 0.055 0.000 1.259 59 L HN 0.727 nan 8.230 nan 0.000 0.418 60 G N 3.983 112.640 108.800 -0.238 0.000 2.513 60 G HA2 0.666 4.642 3.960 0.027 0.000 0.317 60 G HA3 0.666 4.642 3.960 0.027 0.000 0.317 60 G C -1.896 172.816 174.900 -0.313 0.000 1.277 60 G CA -0.507 44.441 45.100 -0.254 0.000 0.955 60 G HN 0.552 nan 8.290 nan 0.000 0.484 61 V N 1.744 121.554 119.914 -0.174 0.000 2.686 61 V HA 0.569 4.705 4.120 0.027 0.000 0.306 61 V C -1.549 174.558 176.094 0.022 0.000 1.065 61 V CA -0.814 61.366 62.300 -0.200 0.000 0.894 61 V CB 1.762 33.278 31.823 -0.512 0.000 1.004 61 V HN 0.785 nan 8.190 nan 0.000 0.424 62 Y N 3.482 123.719 120.300 -0.105 0.000 2.470 62 Y HA 0.763 5.328 4.550 0.026 0.000 0.341 62 Y C -1.052 174.832 175.900 -0.026 0.000 1.021 62 Y CA -0.758 57.305 58.100 -0.062 0.000 1.025 62 Y CB 2.275 40.699 38.460 -0.060 0.000 1.266 62 Y HN 0.388 nan 8.280 nan 0.000 0.448 63 V N 7.819 127.417 119.914 -0.526 0.000 2.409 63 V HA 0.405 4.541 4.120 0.027 0.000 0.290 63 V C -2.405 173.319 176.094 -0.616 0.000 1.017 63 V CA -2.153 59.943 62.300 -0.340 0.000 0.841 63 V CB 1.521 33.268 31.823 -0.127 0.000 1.003 63 V HN 0.655 nan 8.190 nan 0.000 0.426 64 P HA 0.117 nan 4.420 nan 0.000 0.267 64 P C 0.008 177.247 177.300 -0.102 0.000 1.200 64 P CA 0.253 63.253 63.100 -0.166 0.000 0.772 64 P CB 0.526 32.284 31.700 0.096 0.000 0.855 65 A N 2.559 125.342 122.820 -0.061 0.000 2.520 65 A HA 0.419 4.756 4.320 0.027 0.000 0.235 65 A C 0.880 178.473 177.584 0.015 0.000 1.065 65 A CA 0.719 52.752 52.037 -0.008 0.000 0.764 65 A CB -0.584 18.422 19.000 0.010 0.000 1.002 65 A HN 0.652 nan 8.150 nan 0.000 0.502 66 T N -0.938 113.636 114.554 0.033 0.000 2.678 66 T HA 0.622 4.988 4.350 0.027 0.000 0.260 66 T C 1.505 176.211 174.700 0.009 0.000 0.932 66 T CA 0.147 62.245 62.100 -0.004 0.000 1.043 66 T CB 0.615 69.460 68.868 -0.039 0.000 1.413 66 T HN 1.163 nan 8.240 nan 0.000 0.568 67 G N 0.922 109.716 108.800 -0.010 0.000 2.672 67 G HA2 -0.206 3.770 3.960 0.027 0.000 0.218 67 G HA3 -0.206 3.770 3.960 0.027 0.000 0.218 67 G C 1.372 176.287 174.900 0.026 0.000 1.238 67 G CA 2.032 47.135 45.100 0.004 0.000 0.791 67 G HN 1.202 nan 8.290 nan 0.000 0.606 68 T N -1.915 112.667 114.554 0.048 0.000 3.092 68 T HA 0.357 4.723 4.350 0.027 0.000 0.258 68 T C 0.597 175.342 174.700 0.074 0.000 1.031 68 T CA 0.630 62.764 62.100 0.057 0.000 0.925 68 T CB 0.225 69.130 68.868 0.062 0.000 1.036 68 T HN 0.559 nan 8.240 nan 0.000 0.544 69 T N -0.035 114.576 114.554 0.095 0.000 2.841 69 T HA 0.807 5.173 4.350 0.027 0.000 0.283 69 T C 0.014 174.745 174.700 0.052 0.000 1.000 69 T CA -0.772 61.384 62.100 0.093 0.000 0.977 69 T CB 1.721 70.690 68.868 0.169 0.000 0.979 69 T HN 0.342 nan 8.240 nan 0.000 0.446 70 A N 2.633 125.467 122.820 0.024 0.000 2.386 70 A HA 0.723 5.059 4.320 0.027 0.000 0.248 70 A C 1.028 178.591 177.584 -0.035 0.000 1.082 70 A CA -0.351 51.687 52.037 0.001 0.000 0.789 70 A CB -0.542 18.458 19.000 0.001 0.000 1.025 70 A HN 1.662 nan 8.150 nan 0.000 0.490 71 A N 1.150 123.926 122.820 -0.073 0.000 2.565 71 A HA 0.379 4.715 4.320 0.027 0.000 0.237 71 A C 0.100 177.577 177.584 -0.179 0.000 1.053 71 A CA 0.403 52.313 52.037 -0.211 0.000 0.755 71 A CB -0.414 18.459 19.000 -0.213 0.000 0.980 71 A HN 0.685 nan 8.150 nan 0.000 0.506 72 I N 2.076 122.489 120.570 -0.262 0.000 2.359 72 I HA 0.371 4.557 4.170 0.027 0.000 0.294 72 I C 0.158 176.193 176.117 -0.137 0.000 0.987 72 I CA -0.080 61.154 61.300 -0.110 0.000 1.225 72 I CB 1.318 39.296 38.000 -0.037 0.000 1.366 72 I HN 0.860 nan 8.210 nan 0.000 0.466 73 E N 6.926 127.164 120.200 0.063 0.000 2.291 73 E HA 0.357 4.723 4.350 0.027 0.000 0.276 73 E C -1.844 174.898 176.600 0.236 0.000 0.896 73 E CA -0.905 55.593 56.400 0.163 0.000 0.774 73 E CB 2.173 31.990 29.700 0.196 0.000 1.227 73 E HN 0.544 nan 8.360 nan 0.000 0.413 74 Y N 2.791 123.109 120.300 0.031 0.000 2.331 74 Y HA 0.320 4.886 4.550 0.027 0.000 0.326 74 Y C 0.037 175.946 175.900 0.014 0.000 1.020 74 Y CA -0.704 57.406 58.100 0.016 0.000 1.136 74 Y CB 1.394 39.788 38.460 -0.111 0.000 1.157 74 Y HN 0.737 nan 8.280 nan 0.000 0.444 75 R N 2.864 123.176 120.500 -0.313 0.000 3.610 75 R HA -0.290 4.067 4.340 0.027 0.000 0.274 75 R C 0.895 177.239 176.300 0.074 0.000 1.123 75 R CA 0.725 56.757 56.100 -0.114 0.000 0.747 75 R CB -1.573 28.707 30.300 -0.033 0.000 1.149 75 R HN 0.696 nan 8.270 nan 0.000 0.471 76 A N 0.216 123.073 122.820 0.062 0.000 2.066 76 A HA -0.105 4.231 4.320 0.027 0.000 0.218 76 A C 1.337 178.963 177.584 0.070 0.000 1.157 76 A CA 1.178 53.268 52.037 0.088 0.000 0.670 76 A CB 0.133 19.225 19.000 0.153 0.000 0.804 76 A HN 0.287 nan 8.150 nan 0.000 0.453 77 D N 0.148 120.588 120.400 0.065 0.000 2.363 77 D HA 0.089 4.745 4.640 0.027 0.000 0.214 77 D C -0.129 176.184 176.300 0.021 0.000 1.093 77 D CA 0.047 54.075 54.000 0.045 0.000 0.837 77 D CB 0.220 41.047 40.800 0.045 0.000 0.948 77 D HN 0.584 nan 8.370 nan 0.000 0.507 78 E N 1.081 121.314 120.200 0.055 0.000 2.343 78 E HA 0.257 4.623 4.350 0.027 0.000 0.269 78 E C 0.237 176.832 176.600 -0.008 0.000 1.047 78 E CA -0.345 56.040 56.400 -0.025 0.000 0.874 78 E CB 1.546 31.189 29.700 -0.095 0.000 1.033 78 E HN -0.108 nan 8.360 nan 0.000 0.409 79 R N 1.876 122.287 120.500 -0.149 0.000 2.389 79 R HA 0.291 4.647 4.340 0.027 0.000 0.295 79 R C -0.765 175.359 176.300 -0.293 0.000 1.075 79 R CA 0.142 56.166 56.100 -0.126 0.000 1.005 79 R CB 0.377 30.598 30.300 -0.132 0.000 0.987 79 R HN 0.320 nan 8.270 nan 0.000 0.452 80 F N 0.391 120.277 119.950 -0.107 0.000 2.576 80 F HA 0.393 4.936 4.527 0.027 0.000 0.313 80 F C 0.317 176.061 175.800 -0.093 0.000 1.078 80 F CA -1.082 56.869 58.000 -0.081 0.000 0.921 80 F CB 1.570 40.532 39.000 -0.064 0.000 1.232 80 F HN 0.523 nan 8.300 nan 0.000 0.459 81 A N 2.617 125.517 122.820 0.133 0.000 2.565 81 A HA 0.099 4.435 4.320 0.027 0.000 0.237 81 A C 0.997 178.676 177.584 0.157 0.000 1.053 81 A CA 0.065 52.173 52.037 0.119 0.000 0.755 81 A CB -0.307 18.770 19.000 0.129 0.000 0.980 81 A HN 0.868 nan 8.150 nan 0.000 0.506 82 F N 1.751 121.771 119.950 0.117 0.000 2.091 82 F HA -0.285 4.257 4.527 0.025 0.000 0.299 82 F C 2.138 178.027 175.800 0.148 0.000 1.103 82 F CA 1.796 59.883 58.000 0.146 0.000 1.228 82 F CB -0.539 38.552 39.000 0.151 0.000 0.984 82 F HN 0.766 nan 8.300 nan 0.000 0.477 83 C N -1.427 118.081 119.300 0.347 0.000 0.168 83 C HA -0.366 4.110 4.460 0.027 0.000 0.017 83 C C 2.332 177.527 174.990 0.341 0.000 0.171 83 C CA 0.544 59.716 59.018 0.257 0.000 0.499 83 C CB -1.768 26.075 27.740 0.171 0.000 3.212 83 C HN 0.463 nan 8.230 nan 0.000 1.118 84 S N 0.722 116.559 115.700 0.229 0.000 2.527 84 S HA -0.053 4.433 4.470 0.027 0.000 0.222 84 S C 1.726 176.375 174.600 0.080 0.000 0.985 84 S CA 1.415 59.696 58.200 0.135 0.000 0.921 84 S CB -0.394 62.826 63.200 0.034 0.000 0.772 84 S HN 0.958 nan 8.310 nan 0.000 0.529 85 T N 0.764 115.451 114.554 0.221 0.000 2.869 85 T HA -0.203 4.163 4.350 0.027 0.000 0.270 85 T C 1.595 176.431 174.700 0.227 0.000 1.082 85 T CA 1.321 63.557 62.100 0.226 0.000 1.123 85 T CB -0.973 68.076 68.868 0.301 0.000 0.856 85 T HN 0.609 nan 8.240 nan 0.000 0.499 86 F N 1.944 121.909 119.950 0.026 0.000 2.333 86 F HA 0.165 4.709 4.527 0.027 0.000 0.300 86 F C 1.973 177.665 175.800 -0.181 0.000 1.083 86 F CA 0.511 58.315 58.000 -0.327 0.000 1.395 86 F CB -0.536 37.782 39.000 -1.136 0.000 1.056 86 F HN 0.050 nan 8.300 nan 0.000 0.529 87 K N 0.979 120.835 120.400 -0.907 0.000 2.209 87 K HA -0.033 4.303 4.320 0.027 0.000 0.204 87 K C 2.383 178.801 176.600 -0.303 0.000 1.048 87 K CA 0.937 56.728 56.287 -0.826 0.000 0.940 87 K CB -0.375 31.715 32.500 -0.683 0.000 0.729 87 K HN 0.452 nan 8.250 nan 0.000 0.451 88 A N 2.217 124.974 122.820 -0.105 0.000 1.840 88 A HA -0.054 4.283 4.320 0.027 0.000 0.214 88 A C -0.577 177.081 177.584 0.124 0.000 1.198 88 A CA 0.877 52.935 52.037 0.035 0.000 0.608 88 A CB -1.383 17.671 19.000 0.090 0.000 0.839 88 A HN 0.129 nan 8.150 nan 0.000 0.443 89 P HA -0.116 nan 4.420 nan 0.000 0.222 89 P C 1.553 179.061 177.300 0.346 0.000 1.147 89 P CA 0.806 64.108 63.100 0.336 0.000 0.790 89 P CB -0.148 31.783 31.700 0.386 0.000 0.780 90 L N -0.044 121.390 121.223 0.352 0.000 2.017 90 L HA -0.106 4.250 4.340 0.027 0.000 0.208 90 L C 2.332 179.215 176.870 0.022 0.000 1.073 90 L CA 1.780 56.756 54.840 0.226 0.000 0.745 90 L CB -1.296 40.696 42.059 -0.111 0.000 0.894 90 L HN -0.233 nan 8.230 nan 0.000 0.432 91 V N 0.313 120.215 119.914 -0.020 0.000 2.343 91 V HA -0.300 3.836 4.120 0.027 0.000 0.247 91 V C 2.846 178.968 176.094 0.047 0.000 1.051 91 V CA 1.644 63.938 62.300 -0.010 0.000 1.036 91 V CB -1.325 30.486 31.823 -0.020 0.000 0.654 91 V HN 0.641 nan 8.190 nan 0.000 0.451 92 A N -0.052 122.810 122.820 0.070 0.000 1.908 92 A HA -0.170 4.166 4.320 0.027 0.000 0.218 92 A C 2.443 179.904 177.584 -0.204 0.000 1.181 92 A CA 2.228 54.314 52.037 0.081 0.000 0.627 92 A CB -0.817 18.327 19.000 0.241 0.000 0.818 92 A HN 0.585 nan 8.150 nan 0.000 0.445 93 A N -0.606 121.831 122.820 -0.638 0.000 1.883 93 A HA -0.041 4.295 4.320 0.027 0.000 0.217 93 A C 2.261 179.650 177.584 -0.326 0.000 1.186 93 A CA 1.962 53.340 52.037 -1.099 0.000 0.624 93 A CB -1.026 17.508 19.000 -0.777 0.000 0.822 93 A HN 0.423 nan 8.150 nan 0.000 0.444 94 V N 0.125 119.961 119.914 -0.130 0.000 2.307 94 V HA -0.249 3.888 4.120 0.027 0.000 0.245 94 V C 2.584 178.710 176.094 0.053 0.000 1.045 94 V CA 1.878 64.177 62.300 -0.002 0.000 1.024 94 V CB -0.822 31.023 31.823 0.037 0.000 0.651 94 V HN 0.560 nan 8.190 nan 0.000 0.449 95 L N -0.437 120.833 121.223 0.079 0.000 1.990 95 L HA -0.286 4.071 4.340 0.027 0.000 0.213 95 L C 2.624 179.547 176.870 0.089 0.000 1.072 95 L CA 2.445 57.356 54.840 0.118 0.000 0.755 95 L CB -0.879 41.273 42.059 0.156 0.000 0.889 95 L HN 0.463 nan 8.230 nan 0.000 0.432 96 H N -0.257 118.821 119.070 0.014 0.000 2.352 96 H HA -0.263 4.309 4.556 0.027 0.000 0.299 96 H C 2.246 177.588 175.328 0.024 0.000 1.097 96 H CA 2.086 58.163 56.048 0.049 0.000 1.311 96 H CB 0.071 29.909 29.762 0.126 0.000 1.377 96 H HN 0.209 nan 8.280 nan 0.000 0.504 97 Q N 0.502 120.308 119.800 0.010 0.000 2.364 97 Q HA 0.010 4.367 4.340 0.027 0.000 0.207 97 Q C -0.503 175.427 176.000 -0.116 0.000 0.970 97 Q CA 0.649 56.434 55.803 -0.029 0.000 0.888 97 Q CB 0.267 29.008 28.738 0.005 0.000 0.951 97 Q HN 0.479 nan 8.270 nan 0.000 0.469 98 N N -0.065 118.570 118.700 -0.108 0.000 2.321 98 N HA 0.387 5.143 4.740 0.027 0.000 0.290 98 N C -2.861 172.619 175.510 -0.050 0.000 1.212 98 N CA -1.678 51.296 53.050 -0.126 0.000 0.767 98 N CB 1.624 39.975 38.487 -0.228 0.000 1.494 98 N HN -0.121 nan 8.380 nan 0.000 0.479 99 P HA 0.053 nan 4.420 nan 0.000 0.269 99 P C 1.161 178.494 177.300 0.056 0.000 1.217 99 P CA -0.255 62.850 63.100 0.007 0.000 0.783 99 P CB 0.975 32.684 31.700 0.016 0.000 0.898 100 L N 2.025 123.273 121.223 0.042 0.000 2.079 100 L HA -0.180 4.176 4.340 0.027 0.000 0.210 100 L C 1.916 178.832 176.870 0.076 0.000 1.081 100 L CA 2.308 57.181 54.840 0.056 0.000 0.752 100 L CB -0.849 41.226 42.059 0.027 0.000 0.896 100 L HN 0.478 nan 8.230 nan 0.000 0.433 101 T N -5.090 109.504 114.554 0.067 0.000 3.163 101 T HA -0.194 4.172 4.350 0.027 0.000 0.260 101 T C 1.609 176.366 174.700 0.096 0.000 1.156 101 T CA 0.828 62.966 62.100 0.064 0.000 1.072 101 T CB -0.628 68.266 68.868 0.044 0.000 0.937 101 T HN 0.471 nan 8.240 nan 0.000 0.528 102 H N 1.346 120.428 119.070 0.019 0.000 2.489 102 H HA 0.120 4.692 4.556 0.027 0.000 0.295 102 H C 1.703 177.050 175.328 0.031 0.000 1.082 102 H CA 0.922 56.982 56.048 0.020 0.000 1.295 102 H CB -0.676 29.096 29.762 0.016 0.000 1.380 102 H HN 0.385 nan 8.280 nan 0.000 0.548 103 L N -0.071 121.157 121.223 0.009 0.000 2.261 103 L HA -0.162 4.195 4.340 0.027 0.000 0.216 103 L C 1.163 178.006 176.870 -0.046 0.000 1.114 103 L CA 1.313 56.147 54.840 -0.010 0.000 0.777 103 L CB -0.205 41.909 42.059 0.092 0.000 0.910 103 L HN 0.374 nan 8.230 nan 0.000 0.440 104 D N -0.477 119.900 120.400 -0.038 0.000 2.339 104 D HA -0.010 4.646 4.640 0.027 0.000 0.217 104 D C 0.832 177.101 176.300 -0.052 0.000 1.050 104 D CA 0.211 54.194 54.000 -0.028 0.000 0.856 104 D CB 0.291 41.091 40.800 -0.000 0.000 0.922 104 D HN 0.212 nan 8.370 nan 0.000 0.518 105 K N 1.667 122.000 120.400 -0.112 0.000 2.416 105 K HA 0.072 4.409 4.320 0.027 0.000 0.283 105 K C -0.256 176.292 176.600 -0.088 0.000 1.037 105 K CA -0.484 55.741 56.287 -0.104 0.000 0.995 105 K CB 0.620 33.017 32.500 -0.172 0.000 0.938 105 K HN -0.077 nan 8.250 nan 0.000 0.475 106 L N 6.533 127.733 121.223 -0.038 0.000 2.319 106 L HA 0.256 4.613 4.340 0.027 0.000 0.280 106 L C -0.744 176.127 176.870 0.000 0.000 1.099 106 L CA 0.044 54.874 54.840 -0.017 0.000 0.828 106 L CB 0.595 42.652 42.059 -0.004 0.000 1.150 106 L HN 0.501 nan 8.230 nan 0.000 0.442 107 I N 4.452 125.036 120.570 0.023 0.000 2.378 107 I HA 0.331 4.517 4.170 0.027 0.000 0.291 107 I C 0.298 176.506 176.117 0.151 0.000 0.992 107 I CA -0.340 60.999 61.300 0.066 0.000 1.154 107 I CB 1.417 39.441 38.000 0.040 0.000 1.315 107 I HN 0.676 nan 8.210 nan 0.000 0.448 108 T N 4.178 118.806 114.554 0.123 0.000 2.943 108 T HA 0.804 5.171 4.350 0.027 0.000 0.284 108 T C -0.632 174.184 174.700 0.194 0.000 1.015 108 T CA -0.479 61.671 62.100 0.084 0.000 1.042 108 T CB 1.942 70.804 68.868 -0.009 0.000 1.055 108 T HN 0.548 nan 8.240 nan 0.000 0.500 109 Y N -1.700 118.598 120.300 -0.002 0.000 2.713 109 Y HA 0.752 5.318 4.550 0.026 0.000 0.335 109 Y C -0.431 175.469 175.900 0.000 0.000 1.222 109 Y CA -1.188 56.910 58.100 -0.002 0.000 1.061 109 Y CB 0.822 39.279 38.460 -0.004 0.000 1.314 109 Y HN 1.006 nan 8.280 nan 0.000 0.453 110 T N -2.945 111.674 114.554 0.108 0.000 2.716 110 T HA 0.378 4.744 4.350 0.027 0.000 0.286 110 T C 0.361 175.103 174.700 0.070 0.000 1.052 110 T CA -0.285 61.823 62.100 0.012 0.000 1.024 110 T CB 1.148 70.021 68.868 0.010 0.000 1.349 110 T HN 0.655 nan 8.240 nan 0.000 0.525 111 S N 1.461 117.179 115.700 0.029 0.000 2.365 111 S HA -0.165 4.321 4.470 0.027 0.000 0.225 111 S C 1.620 176.251 174.600 0.051 0.000 1.039 111 S CA 2.043 60.265 58.200 0.037 0.000 1.033 111 S CB -0.783 62.426 63.200 0.015 0.000 0.887 111 S HN 0.973 nan 8.310 nan 0.000 0.447 112 D N 0.936 121.363 120.400 0.045 0.000 2.378 112 D HA -0.063 4.593 4.640 0.027 0.000 0.227 112 D C 0.712 177.041 176.300 0.049 0.000 1.012 112 D CA 0.482 54.506 54.000 0.039 0.000 0.905 112 D CB -0.379 40.438 40.800 0.028 0.000 0.895 112 D HN 0.268 nan 8.370 nan 0.000 0.532 113 D N 0.036 120.483 120.400 0.078 0.000 2.348 113 D HA 0.091 4.747 4.640 0.027 0.000 0.211 113 D C 0.431 176.764 176.300 0.054 0.000 0.998 113 D CA 0.086 54.131 54.000 0.075 0.000 0.873 113 D CB 0.772 41.653 40.800 0.134 0.000 0.925 113 D HN 0.350 nan 8.370 nan 0.000 0.524 114 I N 1.344 121.956 120.570 0.071 0.000 2.281 114 I HA 0.202 4.389 4.170 0.027 0.000 0.293 114 I C 1.047 177.183 176.117 0.031 0.000 1.085 114 I CA 0.042 61.372 61.300 0.050 0.000 1.257 114 I CB 0.654 38.697 38.000 0.072 0.000 1.430 114 I HN -0.345 nan 8.210 nan 0.000 0.489 115 R N 3.381 123.892 120.500 0.019 0.000 2.549 115 R HA 0.239 4.595 4.340 0.027 0.000 0.361 115 R C -0.267 176.044 176.300 0.019 0.000 0.969 115 R CA -0.126 55.985 56.100 0.019 0.000 1.158 115 R CB 0.717 31.026 30.300 0.016 0.000 1.456 115 R HN 0.691 nan 8.270 nan 0.000 0.540 116 S N -0.878 114.832 115.700 0.016 0.000 2.611 116 S HA 0.397 4.883 4.470 0.027 0.000 0.268 116 S C -0.404 174.205 174.600 0.015 0.000 1.156 116 S CA -0.955 57.256 58.200 0.018 0.000 0.817 116 S CB 0.983 64.194 63.200 0.018 0.000 1.122 116 S HN 0.071 nan 8.310 nan 0.000 0.466 117 I N 2.225 122.806 120.570 0.018 0.000 2.845 117 I HA 0.083 4.269 4.170 0.027 0.000 0.290 117 I C 0.020 176.143 176.117 0.011 0.000 1.202 117 I CA 0.685 61.996 61.300 0.018 0.000 1.406 117 I CB 0.229 38.244 38.000 0.025 0.000 1.383 117 I HN 0.653 nan 8.210 nan 0.000 0.549 118 S N 7.495 123.199 115.700 0.006 0.000 2.486 118 S HA 0.240 4.726 4.470 0.027 0.000 0.144 118 S C -1.804 172.788 174.600 -0.013 0.000 1.542 118 S CA -0.661 57.533 58.200 -0.009 0.000 1.262 118 S CB 0.807 63.997 63.200 -0.016 0.000 1.462 118 S HN 0.430 nan 8.310 nan 0.000 0.381 119 P HA -0.084 nan 4.420 nan 0.000 0.218 119 P C 1.262 178.483 177.300 -0.131 0.000 1.148 119 P CA 0.802 63.863 63.100 -0.066 0.000 0.822 119 P CB 0.198 31.867 31.700 -0.052 0.000 0.784 120 V N -0.340 119.497 119.914 -0.129 0.000 2.436 120 V HA 0.013 4.149 4.120 0.027 0.000 0.240 120 V C 2.462 178.619 176.094 0.106 0.000 1.040 120 V CA 1.596 63.855 62.300 -0.069 0.000 1.052 120 V CB -1.693 30.052 31.823 -0.130 0.000 0.707 120 V HN 0.021 nan 8.190 nan 0.000 0.469 121 A N 1.270 124.122 122.820 0.054 0.000 1.948 121 A HA -0.324 4.012 4.320 0.027 0.000 0.220 121 A C 2.167 179.891 177.584 0.234 0.000 1.177 121 A CA 2.381 54.494 52.037 0.126 0.000 0.636 121 A CB -0.595 18.332 19.000 -0.121 0.000 0.815 121 A HN 0.772 nan 8.150 nan 0.000 0.449 122 Q N -0.092 119.773 119.800 0.109 0.000 2.181 122 Q HA -0.217 4.139 4.340 0.027 0.000 0.205 122 Q C 1.706 177.724 176.000 0.029 0.000 0.980 122 Q CA 2.141 57.990 55.803 0.077 0.000 0.862 122 Q CB -0.644 28.110 28.738 0.026 0.000 0.905 122 Q HN 0.757 nan 8.270 nan 0.000 0.429 123 Q N -0.865 118.926 119.800 -0.015 0.000 2.389 123 Q HA -0.001 4.355 4.340 0.027 0.000 0.204 123 Q C 0.894 176.700 176.000 -0.322 0.000 0.944 123 Q CA 0.838 56.529 55.803 -0.186 0.000 0.908 123 Q CB 0.313 28.872 28.738 -0.297 0.000 1.002 123 Q HN 0.635 nan 8.270 nan 0.000 0.493 124 H N -0.889 118.203 119.070 0.037 0.000 2.674 124 H HA 0.127 4.698 4.556 0.025 0.000 0.274 124 H C 1.608 176.897 175.328 -0.064 0.000 1.121 124 H CA -0.051 56.012 56.048 0.025 0.000 1.132 124 H CB 0.902 30.712 29.762 0.079 0.000 1.606 124 H HN 0.022 nan 8.280 nan 0.000 0.558 125 V N 1.102 120.996 119.914 -0.034 0.000 2.469 125 V HA -0.265 3.871 4.120 0.027 0.000 0.251 125 V C 1.819 177.687 176.094 -0.377 0.000 1.064 125 V CA 1.946 64.013 62.300 -0.389 0.000 1.066 125 V CB -0.046 31.699 31.823 -0.130 0.000 0.667 125 V HN 0.441 nan 8.190 nan 0.000 0.461 126 Q N -0.315 119.375 119.800 -0.183 0.000 2.297 126 Q HA -0.086 4.270 4.340 0.027 0.000 0.204 126 Q C 1.928 177.859 176.000 -0.115 0.000 0.962 126 Q CA 1.789 57.511 55.803 -0.136 0.000 0.879 126 Q CB -0.058 28.627 28.738 -0.089 0.000 0.947 126 Q HN 0.866 nan 8.270 nan 0.000 0.462 127 T N -4.245 110.253 114.554 -0.093 0.000 2.959 127 T HA 0.443 4.810 4.350 0.027 0.000 0.254 127 T C 0.811 175.485 174.700 -0.043 0.000 1.003 127 T CA 0.144 62.219 62.100 -0.041 0.000 0.950 127 T CB 0.902 69.784 68.868 0.024 0.000 1.090 127 T HN 0.367 nan 8.240 nan 0.000 0.503 128 G N 1.238 109.981 108.800 -0.094 0.000 2.756 128 G HA2 0.053 4.029 3.960 0.027 0.000 0.678 128 G HA3 0.053 4.029 3.960 0.027 0.000 0.678 128 G C -0.955 174.017 174.900 0.120 0.000 1.349 128 G CA -0.519 44.577 45.100 -0.007 0.000 0.847 128 G HN 0.574 nan 8.290 nan 0.000 0.548 129 M N 0.861 120.565 119.600 0.174 0.000 2.446 129 M HA 0.465 4.961 4.480 0.027 0.000 0.294 129 M C 0.721 177.016 176.300 -0.008 0.000 1.158 129 M CA -0.464 54.858 55.300 0.038 0.000 0.899 129 M CB 2.630 35.242 32.600 0.020 0.000 1.687 129 M HN 1.100 nan 8.290 nan 0.000 0.455 130 T N -0.906 113.615 114.554 -0.055 0.000 2.860 130 T HA 0.266 4.632 4.350 0.027 0.000 0.299 130 T C 1.366 176.004 174.700 -0.103 0.000 1.045 130 T CA -0.807 61.251 62.100 -0.070 0.000 1.071 130 T CB 0.811 69.645 68.868 -0.055 0.000 0.985 130 T HN 0.508 nan 8.240 nan 0.000 0.537 131 I N 1.840 122.322 120.570 -0.147 0.000 2.194 131 I HA -0.151 4.036 4.170 0.027 0.000 0.246 131 I C 2.753 178.797 176.117 -0.122 0.000 1.093 131 I CA 2.076 63.273 61.300 -0.172 0.000 1.355 131 I CB -2.033 35.775 38.000 -0.320 0.000 1.046 131 I HN 0.984 nan 8.210 nan 0.000 0.413 132 G N -0.007 108.765 108.800 -0.047 0.000 2.418 132 G HA2 -0.259 3.717 3.960 0.027 0.000 0.217 132 G HA3 -0.259 3.717 3.960 0.027 0.000 0.217 132 G C 1.584 176.452 174.900 -0.055 0.000 1.158 132 G CA 0.377 45.516 45.100 0.064 0.000 0.771 132 G HN 0.441 nan 8.290 nan 0.000 0.545 133 Q N -0.304 119.446 119.800 -0.083 0.000 2.084 133 Q HA 0.030 4.386 4.340 0.027 0.000 0.202 133 Q C 2.694 178.562 176.000 -0.221 0.000 0.978 133 Q CA 0.865 56.583 55.803 -0.142 0.000 0.844 133 Q CB -0.243 28.394 28.738 -0.168 0.000 0.898 133 Q HN 0.455 nan 8.270 nan 0.000 0.426 134 L N -0.309 120.782 121.223 -0.220 0.000 2.017 134 L HA -0.247 4.110 4.340 0.027 0.000 0.208 134 L C 2.614 179.277 176.870 -0.345 0.000 1.073 134 L CA 0.845 55.536 54.840 -0.248 0.000 0.745 134 L CB -0.592 41.343 42.059 -0.207 0.000 0.894 134 L HN 0.379 nan 8.230 nan 0.000 0.432 135 C N -0.446 118.580 119.300 -0.455 0.000 2.413 135 C HA -0.210 4.266 4.460 0.027 0.000 0.276 135 C C 2.633 176.980 174.990 -1.071 0.000 1.236 135 C CA 0.855 59.419 59.018 -0.756 0.000 1.735 135 C CB -0.812 26.327 27.740 -1.001 0.000 2.031 135 C HN 0.597 nan 8.230 nan 0.000 0.474 136 D N 0.830 120.570 120.400 -1.100 0.000 2.092 136 D HA -0.129 4.527 4.640 0.027 0.000 0.193 136 D C 2.277 178.349 176.300 -0.381 0.000 0.994 136 D CA 1.940 55.392 54.000 -0.914 0.000 0.828 136 D CB -0.165 40.450 40.800 -0.309 0.000 0.963 136 D HN 0.436 nan 8.370 nan 0.000 0.450 137 A N 0.907 123.587 122.820 -0.233 0.000 1.930 137 A HA 0.046 4.382 4.320 0.027 0.000 0.217 137 A C 2.419 179.951 177.584 -0.088 0.000 1.175 137 A CA 2.136 54.144 52.037 -0.048 0.000 0.627 137 A CB -0.740 18.207 19.000 -0.088 0.000 0.815 137 A HN 0.336 nan 8.150 nan 0.000 0.443 138 A N -0.104 122.584 122.820 -0.220 0.000 1.902 138 A HA -0.079 4.258 4.320 0.027 0.000 0.217 138 A C 2.130 179.585 177.584 -0.215 0.000 1.181 138 A CA 1.639 53.536 52.037 -0.233 0.000 0.623 138 A CB -0.506 18.312 19.000 -0.303 0.000 0.818 138 A HN 0.502 nan 8.150 nan 0.000 0.443 139 I N -1.556 118.870 120.570 -0.241 0.000 2.296 139 I HA -0.135 4.051 4.170 0.027 0.000 0.242 139 I C 2.705 178.751 176.117 -0.118 0.000 1.087 139 I CA 0.987 62.191 61.300 -0.160 0.000 1.393 139 I CB -0.265 37.671 38.000 -0.106 0.000 1.093 139 I HN 0.217 nan 8.210 nan 0.000 0.421 140 R N -0.506 119.916 120.500 -0.130 0.000 2.153 140 R HA -0.044 4.313 4.340 0.027 0.000 0.218 140 R C 1.029 177.047 176.300 -0.470 0.000 1.072 140 R CA 1.088 57.053 56.100 -0.224 0.000 0.990 140 R CB 0.076 30.268 30.300 -0.179 0.000 0.889 140 R HN 0.359 nan 8.270 nan 0.000 0.452 141 Y N -1.022 119.243 120.300 -0.059 0.000 2.588 141 Y HA 0.178 4.736 4.550 0.014 0.000 0.247 141 Y C 0.638 176.506 175.900 -0.055 0.000 1.157 141 Y CA -0.316 57.758 58.100 -0.043 0.000 1.215 141 Y CB 1.090 39.528 38.460 -0.037 0.000 1.245 141 Y HN -0.101 nan 8.280 nan 0.000 0.534 142 S N 1.607 117.314 115.700 0.012 0.000 3.581 142 S HA -0.242 4.244 4.470 0.027 0.000 0.354 142 S C -0.117 174.471 174.600 -0.020 0.000 1.059 142 S CA 0.592 58.774 58.200 -0.031 0.000 1.060 142 S CB -1.312 61.879 63.200 -0.015 0.000 0.908 142 S HN 0.561 nan 8.310 nan 0.000 0.475 143 D N 0.321 120.708 120.400 -0.021 0.000 2.382 143 D HA 0.302 4.958 4.640 0.027 0.000 0.259 143 D C 1.418 177.674 176.300 -0.073 0.000 1.224 143 D CA 0.907 54.887 54.000 -0.034 0.000 0.894 143 D CB 0.759 41.531 40.800 -0.047 0.000 1.127 143 D HN 0.470 nan 8.370 nan 0.000 0.487 144 G N 2.975 111.750 108.800 -0.042 0.000 2.394 144 G HA2 -0.213 3.763 3.960 0.027 0.000 0.214 144 G HA3 -0.213 3.763 3.960 0.027 0.000 0.214 144 G C 1.467 176.333 174.900 -0.056 0.000 1.176 144 G CA 0.782 45.865 45.100 -0.028 0.000 0.786 144 G HN 0.534 nan 8.290 nan 0.000 0.533 145 T N 1.831 116.334 114.554 -0.084 0.000 2.746 145 T HA -0.021 4.346 4.350 0.027 0.000 0.267 145 T C 2.805 177.380 174.700 -0.208 0.000 1.039 145 T CA 1.517 63.531 62.100 -0.143 0.000 1.142 145 T CB -0.374 68.388 68.868 -0.177 0.000 0.866 145 T HN 0.361 nan 8.240 nan 0.000 0.444 146 A N 1.545 124.240 122.820 -0.208 0.000 1.908 146 A HA 0.075 4.412 4.320 0.027 0.000 0.218 146 A C 2.663 180.133 177.584 -0.190 0.000 1.181 146 A CA 1.979 53.880 52.037 -0.227 0.000 0.627 146 A CB -1.177 17.698 19.000 -0.209 0.000 0.818 146 A HN 0.519 nan 8.150 nan 0.000 0.445 147 A N 0.196 122.917 122.820 -0.166 0.000 1.877 147 A HA -0.214 4.122 4.320 0.027 0.000 0.216 147 A C 1.920 179.472 177.584 -0.053 0.000 1.186 147 A CA 1.953 53.900 52.037 -0.149 0.000 0.620 147 A CB -0.697 18.209 19.000 -0.157 0.000 0.822 147 A HN 0.543 nan 8.150 nan 0.000 0.443 148 N N 0.162 118.837 118.700 -0.042 0.000 2.120 148 N HA -0.100 4.657 4.740 0.027 0.000 0.188 148 N C 1.568 177.048 175.510 -0.050 0.000 1.024 148 N CA 1.392 54.424 53.050 -0.030 0.000 0.852 148 N CB -0.524 37.941 38.487 -0.036 0.000 1.003 148 N HN 0.517 nan 8.380 nan 0.000 0.424 149 L N 0.147 121.311 121.223 -0.097 0.000 2.141 149 L HA -0.039 4.318 4.340 0.027 0.000 0.209 149 L C 2.052 178.887 176.870 -0.058 0.000 1.094 149 L CA 0.573 55.358 54.840 -0.091 0.000 0.763 149 L CB -0.289 41.670 42.059 -0.166 0.000 0.908 149 L HN 0.129 nan 8.230 nan 0.000 0.437 150 L N -0.769 120.410 121.223 -0.073 0.000 2.072 150 L HA -0.194 4.162 4.340 0.027 0.000 0.205 150 L C 2.479 179.347 176.870 -0.004 0.000 1.079 150 L CA 0.952 55.763 54.840 -0.048 0.000 0.752 150 L CB -0.385 41.617 42.059 -0.093 0.000 0.906 150 L HN 0.226 nan 8.230 nan 0.000 0.436 151 L N -0.142 121.083 121.223 0.004 0.000 1.990 151 L HA -0.271 4.085 4.340 0.027 0.000 0.213 151 L C 2.891 179.777 176.870 0.027 0.000 1.072 151 L CA 1.507 56.364 54.840 0.029 0.000 0.755 151 L CB -0.764 41.307 42.059 0.019 0.000 0.889 151 L HN 0.269 nan 8.230 nan 0.000 0.432 152 A N -0.463 122.364 122.820 0.013 0.000 1.940 152 A HA -0.309 4.027 4.320 0.027 0.000 0.219 152 A C 1.938 179.540 177.584 0.031 0.000 1.176 152 A CA 2.244 54.292 52.037 0.018 0.000 0.631 152 A CB -0.707 18.300 19.000 0.011 0.000 0.814 152 A HN 0.490 nan 8.150 nan 0.000 0.446 153 D N -0.924 119.498 120.400 0.037 0.000 2.117 153 D HA -0.128 4.528 4.640 0.027 0.000 0.198 153 D C 1.758 178.091 176.300 0.055 0.000 0.982 153 D CA 1.136 55.177 54.000 0.067 0.000 0.828 153 D CB -0.122 40.740 40.800 0.103 0.000 0.967 153 D HN 0.251 nan 8.370 nan 0.000 0.464 154 L N -0.087 121.164 121.223 0.047 0.000 2.083 154 L HA 0.135 4.491 4.340 0.027 0.000 0.209 154 L C 1.288 178.180 176.870 0.038 0.000 1.083 154 L CA 1.684 56.549 54.840 0.041 0.000 0.752 154 L CB -0.794 41.300 42.059 0.058 0.000 0.899 154 L HN 0.305 nan 8.230 nan 0.000 0.433 155 G N -1.927 106.896 108.800 0.040 0.000 2.741 155 G HA2 0.311 4.287 3.960 0.027 0.000 0.222 155 G HA3 0.311 4.287 3.960 0.027 0.000 0.222 155 G C 0.441 175.363 174.900 0.037 0.000 1.364 155 G CA -0.404 44.716 45.100 0.033 0.000 0.866 155 G HN 1.544 nan 8.290 nan 0.000 0.555 156 G N -1.559 107.259 108.800 0.030 0.000 2.685 156 G HA2 0.333 4.310 3.960 0.027 0.000 0.387 156 G HA3 0.333 4.310 3.960 0.027 0.000 0.387 156 G C -1.993 172.923 174.900 0.028 0.000 1.324 156 G CA 0.388 45.507 45.100 0.030 0.000 0.878 156 G HN 1.458 nan 8.290 nan 0.000 0.527 157 P HA 0.403 nan 4.420 nan 0.000 0.269 157 P C 1.072 178.386 177.300 0.022 0.000 1.217 157 P CA 1.848 64.961 63.100 0.022 0.000 0.783 157 P CB 0.391 32.104 31.700 0.021 0.000 0.898 158 G N 0.970 109.778 108.800 0.014 0.000 2.179 158 G HA2 -0.099 3.877 3.960 0.027 0.000 0.257 158 G HA3 -0.099 3.877 3.960 0.027 0.000 0.257 158 G C 0.840 175.741 174.900 0.003 0.000 1.010 158 G CA 0.608 45.713 45.100 0.007 0.000 0.736 158 G HN 1.095 nan 8.290 nan 0.000 0.513 159 G N -1.364 107.441 108.800 0.008 0.000 2.225 159 G HA2 0.269 4.246 3.960 0.027 0.000 0.267 159 G HA3 0.269 4.246 3.960 0.027 0.000 0.267 159 G C 1.836 176.744 174.900 0.014 0.000 1.024 159 G CA 0.950 46.055 45.100 0.007 0.000 0.784 159 G HN 2.649 nan 8.290 nan 0.000 0.507 160 G N -2.342 106.475 108.800 0.029 0.000 2.195 160 G HA2 -0.101 3.875 3.960 0.027 0.000 0.224 160 G HA3 -0.101 3.875 3.960 0.027 0.000 0.224 160 G C 1.706 176.656 174.900 0.084 0.000 0.990 160 G CA 1.440 46.573 45.100 0.055 0.000 0.639 160 G HN 2.110 nan 8.290 nan 0.000 0.514 161 T N -1.012 113.568 114.554 0.043 0.000 2.788 161 T HA 0.251 4.618 4.350 0.027 0.000 0.268 161 T C 2.544 177.321 174.700 0.128 0.000 1.044 161 T CA 2.336 64.466 62.100 0.050 0.000 1.139 161 T CB -0.500 68.349 68.868 -0.033 0.000 0.867 161 T HN 1.450 nan 8.240 nan 0.000 0.454 162 A N 2.096 124.968 122.820 0.086 0.000 1.877 162 A HA 0.298 4.634 4.320 0.027 0.000 0.216 162 A C 2.841 180.485 177.584 0.099 0.000 1.186 162 A CA 1.999 54.085 52.037 0.082 0.000 0.620 162 A CB -1.437 17.595 19.000 0.052 0.000 0.822 162 A HN 0.775 nan 8.150 nan 0.000 0.443 163 A N -1.486 121.399 122.820 0.107 0.000 1.969 163 A HA 0.020 4.356 4.320 0.027 0.000 0.218 163 A C 2.028 179.703 177.584 0.152 0.000 1.169 163 A CA 1.437 53.539 52.037 0.109 0.000 0.635 163 A CB -0.655 18.400 19.000 0.093 0.000 0.810 163 A HN 0.705 nan 8.150 nan 0.000 0.445 164 F N 1.233 121.215 119.950 0.054 0.000 2.084 164 F HA -0.149 4.395 4.527 0.028 0.000 0.296 164 F C 2.430 178.300 175.800 0.118 0.000 1.111 164 F CA 2.315 60.362 58.000 0.079 0.000 1.224 164 F CB -0.575 38.450 39.000 0.041 0.000 0.991 164 F HN 0.190 nan 8.300 nan 0.000 0.471 165 T N 0.100 114.730 114.554 0.126 0.000 2.720 165 T HA -0.150 4.216 4.350 0.027 0.000 0.268 165 T C 2.124 176.796 174.700 -0.047 0.000 1.037 165 T CA 1.424 63.536 62.100 0.020 0.000 1.144 165 T CB -1.256 67.685 68.868 0.123 0.000 0.864 165 T HN 0.504 nan 8.240 nan 0.000 0.444 166 G N -0.212 108.592 108.800 0.006 0.000 2.442 166 G HA2 -0.261 3.715 3.960 0.027 0.000 0.219 166 G HA3 -0.261 3.715 3.960 0.027 0.000 0.219 166 G C 1.328 176.216 174.900 -0.020 0.000 1.141 166 G CA 0.766 45.867 45.100 0.001 0.000 0.763 166 G HN 0.591 nan 8.290 nan 0.000 0.554 167 Y N 0.825 121.027 120.300 -0.164 0.000 2.181 167 Y HA -0.061 4.505 4.550 0.027 0.000 0.288 167 Y C 2.590 178.349 175.900 -0.234 0.000 1.146 167 Y CA 1.239 59.215 58.100 -0.206 0.000 1.164 167 Y CB -0.039 38.282 38.460 -0.232 0.000 0.982 167 Y HN 0.104 nan 8.280 nan 0.000 0.515 168 L N -0.354 120.690 121.223 -0.298 0.000 2.093 168 L HA -0.195 4.161 4.340 0.027 0.000 0.208 168 L C 2.547 179.285 176.870 -0.219 0.000 1.085 168 L CA 0.933 55.597 54.840 -0.294 0.000 0.755 168 L CB -0.516 41.416 42.059 -0.211 0.000 0.904 168 L HN 0.193 nan 8.230 nan 0.000 0.435 169 R N 0.196 120.601 120.500 -0.158 0.000 2.105 169 R HA -0.142 4.214 4.340 0.027 0.000 0.239 169 R C 2.499 178.712 176.300 -0.145 0.000 1.135 169 R CA 1.689 57.718 56.100 -0.118 0.000 0.967 169 R CB -0.964 29.291 30.300 -0.074 0.000 0.861 169 R HN 0.485 nan 8.270 nan 0.000 0.442 170 S N 0.782 116.366 115.700 -0.193 0.000 2.419 170 S HA -0.058 4.428 4.470 0.027 0.000 0.233 170 S C 1.825 176.280 174.600 -0.242 0.000 1.016 170 S CA 0.792 58.867 58.200 -0.208 0.000 0.974 170 S CB -0.269 62.785 63.200 -0.244 0.000 0.786 170 S HN 0.288 nan 8.310 nan 0.000 0.492 171 L N 1.001 122.045 121.223 -0.298 0.000 2.629 171 L HA 0.357 4.713 4.340 0.027 0.000 0.230 171 L C 1.739 178.515 176.870 -0.157 0.000 1.151 171 L CA 0.236 54.928 54.840 -0.247 0.000 0.924 171 L CB -0.620 41.251 42.059 -0.313 0.000 1.137 171 L HN 0.592 nan 8.230 nan 0.000 0.457 172 G N 0.320 109.039 108.800 -0.136 0.000 2.162 172 G HA2 -0.304 3.673 3.960 0.027 0.000 0.260 172 G HA3 -0.304 3.673 3.960 0.027 0.000 0.260 172 G C 0.073 174.910 174.900 -0.105 0.000 0.976 172 G CA 0.296 45.334 45.100 -0.103 0.000 0.655 172 G HN 0.437 nan 8.290 nan 0.000 0.533 173 D N 1.221 121.553 120.400 -0.113 0.000 2.393 173 D HA 0.461 5.118 4.640 0.027 0.000 0.232 173 D C 1.670 177.920 176.300 -0.084 0.000 1.192 173 D CA 0.467 54.405 54.000 -0.103 0.000 0.882 173 D CB 0.441 41.190 40.800 -0.086 0.000 1.038 173 D HN 0.289 nan 8.370 nan 0.000 0.499 174 T N 0.162 114.665 114.554 -0.085 0.000 3.163 174 T HA 0.128 4.494 4.350 0.027 0.000 0.252 174 T C 1.289 175.954 174.700 -0.058 0.000 1.056 174 T CA -0.113 61.948 62.100 -0.065 0.000 0.947 174 T CB 0.244 69.073 68.868 -0.065 0.000 1.016 174 T HN 0.148 nan 8.240 nan 0.000 0.554 175 V N 0.472 120.346 119.914 -0.067 0.000 2.806 175 V HA 0.194 4.330 4.120 0.027 0.000 0.239 175 V C 1.325 177.397 176.094 -0.037 0.000 1.113 175 V CA 0.282 62.541 62.300 -0.067 0.000 1.137 175 V CB 0.053 31.812 31.823 -0.108 0.000 0.865 175 V HN 0.410 nan 8.190 nan 0.000 0.482 176 S N 2.038 117.729 115.700 -0.015 0.000 2.585 176 S HA 0.495 4.981 4.470 0.027 0.000 0.273 176 S C -0.010 174.685 174.600 0.158 0.000 1.339 176 S CA -0.286 57.944 58.200 0.050 0.000 1.028 176 S CB 0.335 63.627 63.200 0.153 0.000 0.906 176 S HN 0.664 nan 8.310 nan 0.000 0.528 177 R N 0.567 121.226 120.500 0.265 0.000 2.584 177 R HA 0.654 5.011 4.340 0.027 0.000 0.276 177 R C -2.101 174.422 176.300 0.371 0.000 1.046 177 R CA -0.936 55.324 56.100 0.266 0.000 0.906 177 R CB 0.679 31.055 30.300 0.127 0.000 1.215 177 R HN 0.422 nan 8.270 nan 0.000 0.449 178 L N 2.447 123.844 121.223 0.289 0.000 2.305 178 L HA 0.436 4.792 4.340 0.027 0.000 0.284 178 L C -0.400 176.485 176.870 0.026 0.000 1.013 178 L CA 0.098 54.994 54.840 0.093 0.000 0.819 178 L CB 1.688 43.700 42.059 -0.078 0.000 1.227 178 L HN 0.842 nan 8.230 nan 0.000 0.417 179 D N 3.523 123.908 120.400 -0.025 0.000 2.473 179 D HA 0.326 4.982 4.640 0.027 0.000 0.230 179 D C -0.073 176.193 176.300 -0.056 0.000 1.097 179 D CA 0.390 54.377 54.000 -0.021 0.000 0.861 179 D CB 1.383 42.185 40.800 0.002 0.000 1.114 179 D HN 0.528 nan 8.370 nan 0.000 0.500 180 A N 1.066 123.820 122.820 -0.111 0.000 2.527 180 A HA 0.537 4.873 4.320 0.027 0.000 0.293 180 A C -0.374 177.087 177.584 -0.204 0.000 1.117 180 A CA -0.692 51.279 52.037 -0.111 0.000 0.723 180 A CB 1.999 20.960 19.000 -0.067 0.000 1.313 180 A HN 0.008 nan 8.150 nan 0.000 0.411 181 E N 0.367 120.479 120.200 -0.147 0.000 2.664 181 E HA 0.497 4.863 4.350 0.027 0.000 0.245 181 E C -0.876 175.673 176.600 -0.085 0.000 1.016 181 E CA -0.827 55.478 56.400 -0.159 0.000 0.963 181 E CB 0.441 30.091 29.700 -0.084 0.000 1.360 181 E HN 0.488 nan 8.360 nan 0.000 0.472 182 E N 1.255 121.441 120.200 -0.022 0.000 2.373 182 E HA 0.063 4.429 4.350 0.027 0.000 0.267 182 E C -1.607 174.997 176.600 0.007 0.000 1.032 182 E CA -1.659 54.748 56.400 0.013 0.000 0.889 182 E CB 1.135 30.858 29.700 0.039 0.000 0.984 182 E HN 0.389 nan 8.360 nan 0.000 0.425 183 P HA 0.031 nan 4.420 nan 0.000 0.251 183 P C 0.451 177.773 177.300 0.037 0.000 1.223 183 P CA 0.464 63.583 63.100 0.033 0.000 0.796 183 P CB 0.550 32.275 31.700 0.041 0.000 1.068 184 E N 1.109 121.322 120.200 0.022 0.000 2.153 184 E HA -0.134 4.232 4.350 0.027 0.000 0.194 184 E C 2.004 178.620 176.600 0.028 0.000 0.988 184 E CA 0.920 57.338 56.400 0.031 0.000 0.811 184 E CB -0.966 28.742 29.700 0.013 0.000 0.746 184 E HN 0.203 nan 8.360 nan 0.000 0.466 185 L N -0.000 121.213 121.223 -0.016 0.000 2.353 185 L HA -0.043 4.313 4.340 0.027 0.000 0.220 185 L C 0.763 177.654 176.870 0.035 0.000 1.133 185 L CA 1.663 56.483 54.840 -0.034 0.000 0.798 185 L CB -1.114 40.842 42.059 -0.172 0.000 0.922 185 L HN 0.045 nan 8.230 nan 0.000 0.445 186 N N 1.124 119.860 118.700 0.061 0.000 2.398 186 N HA 0.020 4.776 4.740 0.027 0.000 0.188 186 N C 1.356 176.932 175.510 0.110 0.000 1.122 186 N CA 0.346 53.446 53.050 0.083 0.000 0.866 186 N CB 0.217 38.741 38.487 0.063 0.000 0.970 186 N HN 0.572 nan 8.380 nan 0.000 0.462 187 R N 0.088 120.677 120.500 0.148 0.000 2.437 187 R HA 0.146 4.503 4.340 0.027 0.000 0.257 187 R C -0.439 176.052 176.300 0.318 0.000 0.927 187 R CA -0.303 55.958 56.100 0.269 0.000 1.078 187 R CB 0.739 31.209 30.300 0.283 0.000 1.161 187 R HN 0.119 nan 8.270 nan 0.000 0.529 188 D N 2.930 123.437 120.400 0.177 0.000 2.423 188 D HA 0.049 4.705 4.640 0.027 0.000 0.238 188 D C -2.235 174.091 176.300 0.043 0.000 1.142 188 D CA -0.899 53.164 54.000 0.105 0.000 0.884 188 D CB 0.669 41.493 40.800 0.040 0.000 1.199 188 D HN -0.092 nan 8.370 nan 0.000 0.438 189 P HA 0.139 nan 4.420 nan 0.000 0.269 189 P C -2.486 174.581 177.300 -0.389 0.000 1.215 189 P CA -0.994 61.932 63.100 -0.291 0.000 0.780 189 P CB -0.281 31.340 31.700 -0.131 0.000 0.898 190 P HA -0.013 nan 4.420 nan 0.000 0.261 190 P C 1.094 178.251 177.300 -0.239 0.000 1.173 190 P CA 1.714 64.583 63.100 -0.386 0.000 0.760 190 P CB -0.115 31.361 31.700 -0.372 0.000 0.783 191 G N 2.265 110.944 108.800 -0.201 0.000 2.317 191 G HA2 -0.232 3.744 3.960 0.027 0.000 0.227 191 G HA3 -0.232 3.744 3.960 0.027 0.000 0.227 191 G C 0.269 175.095 174.900 -0.124 0.000 1.042 191 G CA -0.000 45.005 45.100 -0.158 0.000 0.623 191 G HN 0.637 nan 8.290 nan 0.000 0.509 192 D N 1.391 121.723 120.400 -0.114 0.000 2.458 192 D HA 0.202 4.859 4.640 0.027 0.000 0.243 192 D C 1.339 177.600 176.300 -0.064 0.000 1.146 192 D CA 0.264 54.219 54.000 -0.075 0.000 0.877 192 D CB 0.507 41.272 40.800 -0.060 0.000 1.176 192 D HN 0.562 nan 8.370 nan 0.000 0.461 193 E N 2.509 122.681 120.200 -0.047 0.000 2.435 193 E HA -0.021 4.345 4.350 0.027 0.000 0.195 193 E C 0.373 176.967 176.600 -0.010 0.000 1.029 193 E CA 0.069 56.446 56.400 -0.039 0.000 0.865 193 E CB 0.412 30.090 29.700 -0.036 0.000 0.833 193 E HN 0.271 nan 8.360 nan 0.000 0.510 194 R N 1.892 122.391 120.500 -0.002 0.000 2.570 194 R HA -0.049 4.307 4.340 0.027 0.000 0.277 194 R C -0.162 176.164 176.300 0.043 0.000 1.039 194 R CA 0.354 56.466 56.100 0.020 0.000 1.065 194 R CB 0.217 30.524 30.300 0.013 0.000 0.964 194 R HN 0.073 nan 8.270 nan 0.000 0.428 195 D N 0.406 120.856 120.400 0.082 0.000 2.772 195 D HA -0.154 4.503 4.640 0.027 0.000 0.233 195 D C -0.259 176.176 176.300 0.224 0.000 1.143 195 D CA 1.748 55.844 54.000 0.159 0.000 0.700 195 D CB -1.093 39.749 40.800 0.070 0.000 1.076 195 D HN 0.721 nan 8.370 nan 0.000 0.430 196 T N -3.900 110.719 114.554 0.109 0.000 2.932 196 T HA 0.696 5.062 4.350 0.027 0.000 0.289 196 T C 0.163 174.645 174.700 -0.363 0.000 1.039 196 T CA -0.462 61.586 62.100 -0.086 0.000 1.024 196 T CB 3.352 72.179 68.868 -0.069 0.000 1.090 196 T HN 0.023 nan 8.240 nan 0.000 0.496 197 T N 0.038 114.259 114.554 -0.556 0.000 2.604 197 T HA 0.828 5.194 4.350 0.027 0.000 0.267 197 T C -0.883 173.699 174.700 -0.196 0.000 0.923 197 T CA -0.166 61.613 62.100 -0.534 0.000 1.077 197 T CB 1.362 69.641 68.868 -0.981 0.000 1.392 197 T HN 1.235 nan 8.240 nan 0.000 0.531 198 T N -0.595 113.879 114.554 -0.132 0.000 2.903 198 T HA 0.567 4.934 4.350 0.027 0.000 0.299 198 T C -2.408 172.274 174.700 -0.030 0.000 1.093 198 T CA -1.582 60.519 62.100 0.003 0.000 1.002 198 T CB 1.481 70.345 68.868 -0.008 0.000 1.127 198 T HN 0.253 nan 8.240 nan 0.000 0.488 199 P HA -0.148 nan 4.420 nan 0.000 0.216 199 P C 1.240 178.530 177.300 -0.017 0.000 1.153 199 P CA 1.367 64.448 63.100 -0.032 0.000 0.858 199 P CB -0.125 31.548 31.700 -0.045 0.000 0.789 200 H N -0.603 118.282 119.070 -0.309 0.000 2.267 200 H HA -0.168 4.404 4.556 0.027 0.000 0.297 200 H C 1.913 177.010 175.328 -0.386 0.000 1.080 200 H CA 1.367 56.964 56.048 -0.751 0.000 1.278 200 H CB -0.286 29.059 29.762 -0.696 0.000 1.365 200 H HN -0.006 nan 8.280 nan 0.000 0.489 201 A N 0.667 123.390 122.820 -0.160 0.000 1.883 201 A HA -0.186 4.150 4.320 0.027 0.000 0.217 201 A C 2.351 179.904 177.584 -0.052 0.000 1.186 201 A CA 1.737 53.677 52.037 -0.163 0.000 0.624 201 A CB -0.685 18.223 19.000 -0.153 0.000 0.822 201 A HN 0.514 nan 8.150 nan 0.000 0.444 202 I N -0.303 120.256 120.570 -0.017 0.000 2.394 202 I HA -0.083 4.103 4.170 0.027 0.000 0.251 202 I C 2.566 178.735 176.117 0.087 0.000 1.136 202 I CA 0.982 62.319 61.300 0.061 0.000 1.425 202 I CB -0.544 37.498 38.000 0.070 0.000 1.079 202 I HN 0.293 nan 8.210 nan 0.000 0.425 203 A N 0.277 123.157 122.820 0.100 0.000 1.877 203 A HA -0.160 4.176 4.320 0.027 0.000 0.216 203 A C 2.285 179.954 177.584 0.142 0.000 1.186 203 A CA 1.822 53.958 52.037 0.165 0.000 0.620 203 A CB -0.966 18.246 19.000 0.353 0.000 0.822 203 A HN 0.468 nan 8.150 nan 0.000 0.443 204 L N -0.687 120.609 121.223 0.121 0.000 2.141 204 L HA -0.127 4.229 4.340 0.027 0.000 0.209 204 L C 2.490 179.383 176.870 0.039 0.000 1.094 204 L CA 0.762 55.653 54.840 0.085 0.000 0.763 204 L CB -0.571 41.515 42.059 0.045 0.000 0.908 204 L HN 0.237 nan 8.230 nan 0.000 0.437 205 V N -0.018 119.915 119.914 0.032 0.000 2.270 205 V HA -0.283 3.853 4.120 0.027 0.000 0.245 205 V C 2.388 178.514 176.094 0.055 0.000 1.043 205 V CA 1.652 63.966 62.300 0.024 0.000 1.014 205 V CB -0.352 31.500 31.823 0.049 0.000 0.645 205 V HN 0.297 nan 8.190 nan 0.000 0.447 206 L N -0.008 121.265 121.223 0.084 0.000 2.079 206 L HA -0.223 4.133 4.340 0.027 0.000 0.210 206 L C 2.492 179.398 176.870 0.059 0.000 1.081 206 L CA 2.259 57.151 54.840 0.086 0.000 0.752 206 L CB -0.795 41.318 42.059 0.090 0.000 0.896 206 L HN 0.446 nan 8.230 nan 0.000 0.433 207 Q N -0.995 118.833 119.800 0.047 0.000 2.061 207 Q HA -0.290 4.067 4.340 0.027 0.000 0.204 207 Q C 2.213 178.228 176.000 0.025 0.000 0.984 207 Q CA 2.259 58.076 55.803 0.024 0.000 0.846 207 Q CB -0.171 28.586 28.738 0.032 0.000 0.902 207 Q HN 0.662 nan 8.270 nan 0.000 0.421 208 Q N -0.032 119.782 119.800 0.023 0.000 2.096 208 Q HA -0.160 4.197 4.340 0.027 0.000 0.204 208 Q C 2.251 178.272 176.000 0.035 0.000 0.982 208 Q CA 1.483 57.294 55.803 0.014 0.000 0.850 208 Q CB -0.069 28.658 28.738 -0.019 0.000 0.901 208 Q HN 0.441 nan 8.270 nan 0.000 0.422 209 L N -0.504 120.752 121.223 0.056 0.000 2.027 209 L HA -0.160 4.197 4.340 0.027 0.000 0.206 209 L C 2.226 179.158 176.870 0.103 0.000 1.074 209 L CA 0.901 55.798 54.840 0.095 0.000 0.745 209 L CB -0.286 41.850 42.059 0.128 0.000 0.898 209 L HN 0.108 nan 8.230 nan 0.000 0.433 210 V N -0.805 119.169 119.914 0.099 0.000 2.492 210 V HA -0.085 4.051 4.120 0.027 0.000 0.241 210 V C 1.999 178.170 176.094 0.129 0.000 1.041 210 V CA 1.006 63.383 62.300 0.128 0.000 1.057 210 V CB 0.160 32.071 31.823 0.147 0.000 0.711 210 V HN 0.284 nan 8.190 nan 0.000 0.468 211 L N -0.608 120.661 121.223 0.077 0.000 2.357 211 L HA 0.370 4.726 4.340 0.027 0.000 0.211 211 L C 1.657 178.555 176.870 0.047 0.000 1.075 211 L CA 0.752 55.629 54.840 0.061 0.000 0.830 211 L CB -0.478 41.574 42.059 -0.012 0.000 0.996 211 L HN 0.428 nan 8.230 nan 0.000 0.467 212 G N -0.640 108.182 108.800 0.037 0.000 2.531 212 G HA2 0.082 4.058 3.960 0.027 0.000 0.253 212 G HA3 0.082 4.058 3.960 0.027 0.000 0.253 212 G C 0.201 175.123 174.900 0.037 0.000 1.439 212 G CA -0.382 44.735 45.100 0.028 0.000 1.056 212 G HN 0.089 nan 8.290 nan 0.000 0.555 213 N N 0.123 118.840 118.700 0.028 0.000 2.328 213 N HA 0.175 4.932 4.740 0.027 0.000 0.247 213 N C 1.609 177.144 175.510 0.041 0.000 1.165 213 N CA 0.338 53.409 53.050 0.036 0.000 0.873 213 N CB 1.120 39.624 38.487 0.028 0.000 1.125 213 N HN 0.435 nan 8.380 nan 0.000 0.513 214 A N 0.473 123.314 122.820 0.035 0.000 1.908 214 A HA -0.039 4.297 4.320 0.027 0.000 0.218 214 A C 0.976 178.624 177.584 0.106 0.000 1.181 214 A CA 1.062 53.116 52.037 0.027 0.000 0.627 214 A CB -0.102 18.896 19.000 -0.003 0.000 0.818 214 A HN 0.252 nan 8.150 nan 0.000 0.445 215 L N -0.310 120.989 121.223 0.127 0.000 2.334 215 L HA 0.404 4.760 4.340 0.027 0.000 0.273 215 L C -2.464 174.470 176.870 0.107 0.000 1.013 215 L CA -2.573 52.363 54.840 0.161 0.000 0.816 215 L CB 1.737 43.890 42.059 0.157 0.000 1.278 215 L HN -0.036 nan 8.230 nan 0.000 0.431 216 P HA 0.087 nan 4.420 nan 0.000 0.268 216 P C -2.218 175.107 177.300 0.042 0.000 1.208 216 P CA -1.133 62.000 63.100 0.056 0.000 0.777 216 P CB 0.041 31.765 31.700 0.040 0.000 0.875 217 P HA -0.249 nan 4.420 nan 0.000 0.216 217 P C 1.030 178.329 177.300 -0.002 0.000 1.154 217 P CA 1.814 64.922 63.100 0.013 0.000 0.865 217 P CB -0.198 31.505 31.700 0.005 0.000 0.789 218 D N -0.071 120.325 120.400 -0.007 0.000 2.097 218 D HA -0.187 4.469 4.640 0.027 0.000 0.195 218 D C 1.533 177.815 176.300 -0.031 0.000 0.989 218 D CA 1.603 55.588 54.000 -0.026 0.000 0.827 218 D CB -1.069 39.717 40.800 -0.023 0.000 0.966 218 D HN 0.170 nan 8.370 nan 0.000 0.456 219 K N -0.136 120.266 120.400 0.004 0.000 2.097 219 K HA -0.041 4.295 4.320 0.027 0.000 0.205 219 K C 2.412 179.031 176.600 0.030 0.000 1.050 219 K CA 0.771 57.073 56.287 0.026 0.000 0.938 219 K CB -0.054 32.488 32.500 0.070 0.000 0.718 219 K HN 0.072 nan 8.250 nan 0.000 0.442 220 R N 1.028 121.551 120.500 0.039 0.000 2.081 220 R HA -0.142 4.214 4.340 0.027 0.000 0.235 220 R C 2.211 178.516 176.300 0.009 0.000 1.131 220 R CA 1.498 57.627 56.100 0.050 0.000 0.960 220 R CB -0.226 30.107 30.300 0.055 0.000 0.856 220 R HN 0.192 nan 8.270 nan 0.000 0.436 221 A N 1.008 123.805 122.820 -0.038 0.000 1.902 221 A HA -0.124 4.212 4.320 0.027 0.000 0.217 221 A C 2.201 179.678 177.584 -0.178 0.000 1.181 221 A CA 1.110 53.093 52.037 -0.090 0.000 0.623 221 A CB -0.484 18.456 19.000 -0.099 0.000 0.818 221 A HN 0.344 nan 8.150 nan 0.000 0.443 222 L N -1.150 119.929 121.223 -0.240 0.000 2.017 222 L HA -0.187 4.169 4.340 0.027 0.000 0.208 222 L C 2.567 179.156 176.870 -0.468 0.000 1.073 222 L CA 1.349 55.863 54.840 -0.544 0.000 0.745 222 L CB -0.477 41.263 42.059 -0.532 0.000 0.894 222 L HN 0.496 nan 8.230 nan 0.000 0.432 223 L N -0.749 120.436 121.223 -0.063 0.000 1.994 223 L HA -0.199 4.157 4.340 0.027 0.000 0.208 223 L C 2.462 179.415 176.870 0.138 0.000 1.071 223 L CA 2.169 57.120 54.840 0.184 0.000 0.745 223 L CB -0.821 41.351 42.059 0.189 0.000 0.892 223 L HN 0.154 nan 8.230 nan 0.000 0.431 224 T N -0.356 114.234 114.554 0.061 0.000 2.684 224 T HA -0.191 4.175 4.350 0.027 0.000 0.267 224 T C 1.515 176.233 174.700 0.029 0.000 1.036 224 T CA 1.722 63.867 62.100 0.075 0.000 1.148 224 T CB -0.423 68.478 68.868 0.055 0.000 0.863 224 T HN 0.394 nan 8.240 nan 0.000 0.436 225 D N -0.150 120.200 120.400 -0.083 0.000 2.117 225 D HA -0.067 4.589 4.640 0.027 0.000 0.197 225 D C 1.883 178.171 176.300 -0.021 0.000 0.987 225 D CA 0.662 54.589 54.000 -0.121 0.000 0.829 225 D CB -0.216 40.426 40.800 -0.264 0.000 0.961 225 D HN 0.442 nan 8.370 nan 0.000 0.460 226 W N 0.725 122.028 121.300 0.005 0.000 2.358 226 W HA -0.016 4.659 4.660 0.026 0.000 0.303 226 W C 2.297 178.812 176.519 -0.007 0.000 1.208 226 W CA 0.560 57.903 57.345 -0.002 0.000 1.274 226 W CB -0.874 28.585 29.460 -0.002 0.000 1.138 226 W HN 0.101 nan 8.180 nan 0.000 0.515 227 M N -0.261 119.481 119.600 0.237 0.000 2.229 227 M HA -0.118 4.378 4.480 0.027 0.000 0.264 227 M C 2.294 178.658 176.300 0.107 0.000 1.063 227 M CA 1.782 57.170 55.300 0.146 0.000 1.114 227 M CB -0.712 31.975 32.600 0.145 0.000 1.387 227 M HN -0.107 nan 8.290 nan 0.000 0.420 228 A N 0.437 123.314 122.820 0.096 0.000 1.969 228 A HA -0.091 4.245 4.320 0.027 0.000 0.218 228 A C 1.977 179.589 177.584 0.046 0.000 1.169 228 A CA 1.267 53.341 52.037 0.061 0.000 0.635 228 A CB -0.403 18.605 19.000 0.013 0.000 0.810 228 A HN 0.438 nan 8.150 nan 0.000 0.445 229 R N -0.030 120.505 120.500 0.059 0.000 2.426 229 R HA 0.068 4.424 4.340 0.027 0.000 0.263 229 R C -0.094 176.209 176.300 0.005 0.000 0.961 229 R CA -0.276 55.850 56.100 0.044 0.000 1.086 229 R CB -0.364 29.981 30.300 0.076 0.000 1.186 229 R HN 0.523 nan 8.270 nan 0.000 0.537 230 N N 1.341 120.041 118.700 -0.000 0.000 2.407 230 N HA -0.088 4.669 4.740 0.027 0.000 0.250 230 N C 1.022 176.460 175.510 -0.121 0.000 1.236 230 N CA 0.735 53.745 53.050 -0.067 0.000 0.879 230 N CB 1.080 39.548 38.487 -0.032 0.000 1.088 230 N HN 0.074 nan 8.380 nan 0.000 0.450 231 T N -2.068 112.338 114.554 -0.247 0.000 3.023 231 T HA 0.020 4.386 4.350 0.027 0.000 0.253 231 T C 1.232 175.841 174.700 -0.152 0.000 1.038 231 T CA 0.636 62.595 62.100 -0.235 0.000 0.962 231 T CB -0.519 68.087 68.868 -0.436 0.000 1.018 231 T HN 0.563 nan 8.240 nan 0.000 0.521 232 T N -2.149 112.326 114.554 -0.131 0.000 3.086 232 T HA 0.372 4.738 4.350 0.027 0.000 0.250 232 T C 1.774 176.455 174.700 -0.031 0.000 1.074 232 T CA 0.406 62.465 62.100 -0.067 0.000 0.988 232 T CB -0.001 68.832 68.868 -0.057 0.000 0.988 232 T HN 0.365 nan 8.240 nan 0.000 0.530 233 G N 0.175 108.959 108.800 -0.027 0.000 3.159 233 G HA2 0.493 4.469 3.960 0.027 0.000 0.232 233 G HA3 0.493 4.469 3.960 0.027 0.000 0.232 233 G C 1.470 176.374 174.900 0.006 0.000 1.116 233 G CA 0.261 45.357 45.100 -0.007 0.000 0.767 233 G HN 0.552 nan 8.290 nan 0.000 0.547 234 A N 1.063 123.886 122.820 0.005 0.000 2.024 234 A HA 0.002 4.338 4.320 0.027 0.000 0.220 234 A C 1.945 179.542 177.584 0.021 0.000 1.164 234 A CA 1.242 53.289 52.037 0.017 0.000 0.643 234 A CB -0.134 18.875 19.000 0.015 0.000 0.806 234 A HN 0.315 nan 8.150 nan 0.000 0.451 235 K N -1.191 119.217 120.400 0.013 0.000 2.440 235 K HA 0.232 4.568 4.320 0.027 0.000 0.206 235 K C 0.917 177.520 176.600 0.004 0.000 1.025 235 K CA -0.169 56.125 56.287 0.011 0.000 1.135 235 K CB 0.513 33.018 32.500 0.010 0.000 0.856 235 K HN 0.388 nan 8.250 nan 0.000 0.502 236 R N -0.085 120.421 120.500 0.010 0.000 2.366 236 R HA 0.360 4.716 4.340 0.027 0.000 0.113 236 R C 1.670 177.988 176.300 0.029 0.000 1.519 236 R CA -0.598 55.504 56.100 0.004 0.000 1.310 236 R CB -0.300 29.996 30.300 -0.006 0.000 1.109 236 R HN -0.097 nan 8.270 nan 0.000 0.432 237 I N 1.646 122.240 120.570 0.041 0.000 2.151 237 I HA -0.301 3.885 4.170 0.027 0.000 0.243 237 I C 2.647 178.859 176.117 0.159 0.000 1.080 237 I CA 1.357 62.717 61.300 0.100 0.000 1.339 237 I CB -0.295 37.739 38.000 0.058 0.000 1.039 237 I HN 0.315 nan 8.210 nan 0.000 0.409 238 R N 1.823 122.378 120.500 0.093 0.000 2.119 238 R HA -0.220 4.136 4.340 0.027 0.000 0.246 238 R C 2.119 178.489 176.300 0.117 0.000 1.146 238 R CA 2.111 58.274 56.100 0.105 0.000 0.962 238 R CB -0.805 29.535 30.300 0.067 0.000 0.863 238 R HN 0.399 nan 8.270 nan 0.000 0.442 239 A N -1.014 121.851 122.820 0.075 0.000 2.121 239 A HA 0.042 4.378 4.320 0.027 0.000 0.218 239 A C 2.117 179.713 177.584 0.019 0.000 1.154 239 A CA 1.403 53.466 52.037 0.043 0.000 0.679 239 A CB -0.776 18.238 19.000 0.023 0.000 0.795 239 A HN 0.548 nan 8.150 nan 0.000 0.458 240 G N -2.099 106.724 108.800 0.039 0.000 2.838 240 G HA2 0.358 4.334 3.960 0.027 0.000 0.210 240 G HA3 0.358 4.334 3.960 0.027 0.000 0.210 240 G C 0.102 174.806 174.900 -0.327 0.000 1.153 240 G CA -0.154 44.883 45.100 -0.105 0.000 0.778 240 G HN 0.280 nan 8.290 nan 0.000 0.539 241 F N 0.868 120.715 119.950 -0.173 0.000 2.450 241 F HA 0.483 5.024 4.527 0.024 0.000 0.332 241 F C -2.013 173.691 175.800 -0.160 0.000 1.093 241 F CA -2.674 55.152 58.000 -0.291 0.000 1.003 241 F CB 1.859 40.687 39.000 -0.288 0.000 1.151 241 F HN -0.190 nan 8.300 nan 0.000 0.474 242 P HA 0.072 nan 4.420 nan 0.000 0.268 242 P C 0.134 177.579 177.300 0.242 0.000 1.208 242 P CA 0.081 63.240 63.100 0.099 0.000 0.777 242 P CB 0.711 32.514 31.700 0.172 0.000 0.875 243 A N 2.622 125.552 122.820 0.183 0.000 2.032 243 A HA -0.216 4.120 4.320 0.027 0.000 0.221 243 A C 1.493 179.204 177.584 0.213 0.000 1.165 243 A CA 2.078 54.219 52.037 0.174 0.000 0.645 243 A CB -1.204 17.864 19.000 0.113 0.000 0.807 243 A HN 0.680 nan 8.150 nan 0.000 0.453 244 D N -2.469 118.086 120.400 0.258 0.000 2.349 244 D HA -0.013 4.643 4.640 0.027 0.000 0.224 244 D C -0.130 176.319 176.300 0.249 0.000 1.029 244 D CA -0.126 54.000 54.000 0.210 0.000 0.879 244 D CB -0.391 40.496 40.800 0.146 0.000 0.906 244 D HN 0.513 nan 8.370 nan 0.000 0.528 245 W N 1.737 123.122 121.300 0.142 0.000 2.390 245 W HA 0.369 5.045 4.660 0.027 0.000 0.312 245 W C 0.782 177.387 176.519 0.144 0.000 1.123 245 W CA -1.108 56.342 57.345 0.176 0.000 1.202 245 W CB 0.923 30.535 29.460 0.253 0.000 1.251 245 W HN -0.316 nan 8.180 nan 0.000 0.511 246 K N 2.375 122.984 120.400 0.347 0.000 2.298 246 K HA 0.461 4.797 4.320 0.027 0.000 0.280 246 K C -1.112 175.691 176.600 0.337 0.000 1.032 246 K CA -0.169 56.281 56.287 0.272 0.000 0.958 246 K CB 0.593 33.190 32.500 0.161 0.000 0.978 246 K HN 0.363 nan 8.250 nan 0.000 0.472 247 V N 6.771 126.818 119.914 0.222 0.000 2.531 247 V HA 0.397 4.533 4.120 0.027 0.000 0.301 247 V C -0.259 175.928 176.094 0.156 0.000 1.034 247 V CA -0.871 61.520 62.300 0.151 0.000 0.865 247 V CB 1.304 33.162 31.823 0.059 0.000 0.995 247 V HN 0.786 nan 8.190 nan 0.000 0.424 248 I N 2.366 123.048 120.570 0.187 0.000 2.569 248 I HA 0.954 5.140 4.170 0.027 0.000 0.296 248 I C -1.278 174.899 176.117 0.099 0.000 1.028 248 I CA -0.262 61.133 61.300 0.157 0.000 1.082 248 I CB 2.345 40.486 38.000 0.234 0.000 1.264 248 I HN 0.757 nan 8.210 nan 0.000 0.429 249 D N 3.989 124.434 120.400 0.074 0.000 2.639 249 D HA 0.416 5.072 4.640 0.027 0.000 0.271 249 D C -1.737 174.589 176.300 0.043 0.000 1.254 249 D CA -0.714 53.316 54.000 0.050 0.000 0.810 249 D CB 2.437 43.253 40.800 0.027 0.000 1.351 249 D HN 0.605 nan 8.370 nan 0.000 0.427 250 K N 0.495 120.918 120.400 0.038 0.000 2.541 250 K HA 0.431 4.768 4.320 0.027 0.000 0.250 250 K C -0.746 175.870 176.600 0.026 0.000 0.950 250 K CA -0.315 55.986 56.287 0.024 0.000 0.805 250 K CB 1.559 34.077 32.500 0.030 0.000 1.166 250 K HN 0.597 nan 8.250 nan 0.000 0.430 251 T N -0.009 114.552 114.554 0.011 0.000 2.847 251 T HA 0.802 5.168 4.350 0.027 0.000 0.279 251 T C 0.365 175.087 174.700 0.037 0.000 0.984 251 T CA -0.593 61.517 62.100 0.018 0.000 0.988 251 T CB 1.488 70.358 68.868 0.004 0.000 1.040 251 T HN 0.591 nan 8.240 nan 0.000 0.528 252 G N -0.109 108.721 108.800 0.049 0.000 2.682 252 G HA2 0.600 4.577 3.960 0.027 0.000 0.300 252 G HA3 0.600 4.577 3.960 0.027 0.000 0.300 252 G C -1.204 173.731 174.900 0.057 0.000 1.391 252 G CA -0.771 44.374 45.100 0.075 0.000 0.990 252 G HN 0.867 nan 8.290 nan 0.000 0.501 253 T N -0.329 114.259 114.554 0.057 0.000 2.909 253 T HA 0.868 5.234 4.350 0.027 0.000 0.299 253 T C 0.102 174.827 174.700 0.042 0.000 1.073 253 T CA -0.081 62.043 62.100 0.039 0.000 0.999 253 T CB 2.106 70.987 68.868 0.021 0.000 1.098 253 T HN 1.253 nan 8.240 nan 0.000 0.477 254 G N 0.684 109.500 108.800 0.026 0.000 2.663 254 G HA2 0.580 4.556 3.960 0.027 0.000 0.299 254 G HA3 0.580 4.556 3.960 0.027 0.000 0.299 254 G C -1.619 173.244 174.900 -0.062 0.000 1.372 254 G CA -0.742 44.363 45.100 0.009 0.000 0.781 254 G HN 0.579 nan 8.290 nan 0.000 0.491 255 D N -1.062 119.253 120.400 -0.142 0.000 2.414 255 D HA 0.249 4.906 4.640 0.027 0.000 0.251 255 D C -0.061 176.150 176.300 -0.148 0.000 1.252 255 D CA 0.514 54.259 54.000 -0.426 0.000 0.999 255 D CB 0.394 40.573 40.800 -1.035 0.000 1.093 255 D HN 0.478 nan 8.370 nan 0.000 0.515 256 Y N -0.606 119.555 120.300 -0.232 0.000 3.825 256 Y HA -0.199 4.367 4.550 0.028 0.000 0.221 256 Y C 1.310 177.192 175.900 -0.030 0.000 1.195 256 Y CA 0.538 58.596 58.100 -0.071 0.000 1.699 256 Y CB -1.979 36.468 38.460 -0.023 0.000 1.531 256 Y HN 0.754 nan 8.280 nan 0.000 0.640 257 G N 0.091 108.909 108.800 0.030 0.000 2.198 257 G HA2 -0.374 3.603 3.960 0.027 0.000 0.260 257 G HA3 -0.374 3.603 3.960 0.027 0.000 0.260 257 G C 0.242 175.180 174.900 0.064 0.000 1.025 257 G CA 0.120 45.248 45.100 0.045 0.000 0.769 257 G HN 0.554 nan 8.290 nan 0.000 0.507 258 R N 0.098 120.639 120.500 0.067 0.000 2.347 258 R HA 0.559 4.916 4.340 0.027 0.000 0.304 258 R C 0.368 176.698 176.300 0.050 0.000 1.072 258 R CA 0.769 56.920 56.100 0.085 0.000 0.980 258 R CB 0.956 31.319 30.300 0.105 0.000 0.986 258 R HN 0.700 nan 8.270 nan 0.000 0.448 259 A N 4.012 126.854 122.820 0.037 0.000 2.402 259 A HA 0.476 4.812 4.320 0.027 0.000 0.291 259 A C -1.225 176.350 177.584 -0.016 0.000 1.051 259 A CA -0.987 51.053 52.037 0.006 0.000 0.716 259 A CB 1.156 20.143 19.000 -0.022 0.000 1.223 259 A HN 0.663 nan 8.150 nan 0.000 0.425 260 N N 0.889 119.586 118.700 -0.005 0.000 2.380 260 N HA 0.753 5.509 4.740 0.027 0.000 0.290 260 N C -1.845 173.656 175.510 -0.015 0.000 1.236 260 N CA -0.377 52.657 53.050 -0.027 0.000 0.780 260 N CB 2.156 40.652 38.487 0.014 0.000 1.438 260 N HN 0.671 nan 8.380 nan 0.000 0.491 261 D N 0.237 120.622 120.400 -0.025 0.000 2.937 261 D HA 0.412 5.068 4.640 0.027 0.000 0.215 261 D C -1.245 175.055 176.300 0.001 0.000 1.274 261 D CA -0.486 53.511 54.000 -0.004 0.000 0.869 261 D CB 1.245 42.039 40.800 -0.010 0.000 1.675 261 D HN 0.487 nan 8.370 nan 0.000 0.538 262 I N 0.133 120.718 120.570 0.026 0.000 2.433 262 I HA 0.987 5.173 4.170 0.027 0.000 0.292 262 I C -0.828 175.306 176.117 0.028 0.000 1.001 262 I CA -0.794 60.527 61.300 0.035 0.000 1.119 262 I CB 1.940 39.984 38.000 0.072 0.000 1.289 262 I HN 0.393 nan 8.210 nan 0.000 0.438 263 A N 5.081 127.905 122.820 0.006 0.000 2.556 263 A HA 0.861 5.198 4.320 0.027 0.000 0.294 263 A C -1.252 176.300 177.584 -0.054 0.000 1.091 263 A CA -0.679 51.348 52.037 -0.017 0.000 0.704 263 A CB 2.087 21.052 19.000 -0.059 0.000 1.300 263 A HN 0.576 nan 8.150 nan 0.000 0.406 264 V N 1.297 121.173 119.914 -0.065 0.000 2.448 264 V HA 0.652 4.788 4.120 0.027 0.000 0.295 264 V C -0.047 175.907 176.094 -0.234 0.000 1.025 264 V CA -0.474 61.683 62.300 -0.239 0.000 0.859 264 V CB 1.225 32.844 31.823 -0.340 0.000 0.988 264 V HN 1.273 nan 8.190 nan 0.000 0.431 265 V N 0.771 120.482 119.914 -0.337 0.000 2.864 265 V HA 0.727 4.863 4.120 0.027 0.000 0.314 265 V C -1.314 174.737 176.094 -0.070 0.000 1.073 265 V CA -0.642 61.608 62.300 -0.084 0.000 0.956 265 V CB 2.557 34.186 31.823 -0.324 0.000 1.023 265 V HN 0.847 nan 8.190 nan 0.000 0.435 266 W N 2.284 123.678 121.300 0.156 0.000 2.683 266 W HA 0.551 5.225 4.660 0.024 0.000 0.329 266 W C 0.485 176.890 176.519 -0.191 0.000 1.037 266 W CA -0.239 57.122 57.345 0.027 0.000 1.232 266 W CB 2.458 31.894 29.460 -0.040 0.000 1.390 266 W HN 1.023 nan 8.180 nan 0.000 0.465 267 S N 2.392 117.842 115.700 -0.417 0.000 2.580 267 S HA 0.094 4.581 4.470 0.027 0.000 0.261 267 S C -1.520 172.690 174.600 -0.651 0.000 1.366 267 S CA -0.460 56.938 58.200 -1.337 0.000 0.996 267 S CB 0.899 63.558 63.200 -0.902 0.000 0.902 267 S HN 0.266 nan 8.310 nan 0.000 0.566 268 P HA -0.027 nan 4.420 nan 0.000 0.223 268 P C 1.074 178.276 177.300 -0.164 0.000 1.144 268 P CA 1.371 64.306 63.100 -0.275 0.000 0.783 268 P CB -0.383 31.203 31.700 -0.191 0.000 0.771 269 T N -5.973 108.479 114.554 -0.170 0.000 3.145 269 T HA 0.445 4.811 4.350 0.027 0.000 0.255 269 T C 1.312 175.982 174.700 -0.050 0.000 1.039 269 T CA 0.183 62.230 62.100 -0.088 0.000 0.928 269 T CB -0.583 68.247 68.868 -0.064 0.000 1.029 269 T HN 0.203 nan 8.240 nan 0.000 0.554 270 G N 0.786 109.568 108.800 -0.030 0.000 2.132 270 G HA2 -0.209 3.767 3.960 0.027 0.000 0.234 270 G HA3 -0.209 3.767 3.960 0.027 0.000 0.234 270 G C -0.065 174.929 174.900 0.156 0.000 0.989 270 G CA -0.161 44.998 45.100 0.097 0.000 0.676 270 G HN 0.669 nan 8.290 nan 0.000 0.522 271 V N 2.914 122.836 119.914 0.015 0.000 2.385 271 V HA 0.474 4.610 4.120 0.027 0.000 0.269 271 V C -1.281 174.651 176.094 -0.270 0.000 1.043 271 V CA -1.217 61.014 62.300 -0.114 0.000 0.906 271 V CB 1.446 33.204 31.823 -0.108 0.000 0.995 271 V HN 0.279 nan 8.190 nan 0.000 0.467 272 P HA 0.464 nan 4.420 nan 0.000 0.286 272 P C -1.625 175.180 177.300 -0.825 0.000 1.261 272 P CA -0.452 62.150 63.100 -0.830 0.000 0.821 272 P CB 1.030 32.117 31.700 -1.022 0.000 1.013 273 Y N -0.332 119.773 120.300 -0.325 0.000 2.545 273 Y HA 0.437 5.003 4.550 0.027 0.000 0.348 273 Y C 0.124 175.884 175.900 -0.233 0.000 1.002 273 Y CA -1.158 56.836 58.100 -0.177 0.000 1.039 273 Y CB 2.094 40.543 38.460 -0.019 0.000 1.271 273 Y HN 0.025 nan 8.280 nan 0.000 0.467 274 V N 3.257 123.167 119.914 -0.006 0.000 2.472 274 V HA 0.584 4.720 4.120 0.027 0.000 0.290 274 V C -0.737 175.365 176.094 0.013 0.000 1.037 274 V CA -0.798 61.482 62.300 -0.034 0.000 0.908 274 V CB 1.543 33.365 31.823 -0.003 0.000 0.985 274 V HN 0.531 nan 8.190 nan 0.000 0.454 275 V N 3.644 123.553 119.914 -0.008 0.000 2.482 275 V HA 0.789 4.925 4.120 0.027 0.000 0.295 275 V C 0.038 176.141 176.094 0.016 0.000 1.026 275 V CA -0.568 61.737 62.300 0.009 0.000 0.856 275 V CB 1.629 33.450 31.823 -0.003 0.000 1.001 275 V HN 0.978 nan 8.190 nan 0.000 0.424 276 A N 4.677 127.516 122.820 0.032 0.000 2.318 276 A HA 0.908 5.244 4.320 0.027 0.000 0.317 276 A C -0.917 176.631 177.584 -0.060 0.000 1.159 276 A CA -0.565 51.477 52.037 0.008 0.000 0.799 276 A CB 1.563 20.592 19.000 0.049 0.000 1.194 276 A HN 0.722 nan 8.150 nan 0.000 0.479 277 V N 3.999 123.853 119.914 -0.101 0.000 2.525 277 V HA 0.575 4.711 4.120 0.027 0.000 0.299 277 V C -0.286 175.667 176.094 -0.235 0.000 1.034 277 V CA -0.165 62.027 62.300 -0.181 0.000 0.863 277 V CB 1.417 33.157 31.823 -0.138 0.000 0.999 277 V HN 0.981 nan 8.190 nan 0.000 0.423 278 M N 3.995 123.341 119.600 -0.423 0.000 2.518 278 M HA 0.787 5.283 4.480 0.027 0.000 0.300 278 M C -0.576 175.392 176.300 -0.553 0.000 1.175 278 M CA -0.468 54.511 55.300 -0.534 0.000 0.890 278 M CB 2.608 34.693 32.600 -0.859 0.000 1.710 278 M HN 0.698 nan 8.290 nan 0.000 0.453 279 S N 0.607 116.206 115.700 -0.169 0.000 2.570 279 S HA 0.890 5.376 4.470 0.027 0.000 0.270 279 S C -2.013 172.718 174.600 0.218 0.000 1.149 279 S CA -0.877 57.361 58.200 0.063 0.000 0.837 279 S CB 2.547 65.733 63.200 -0.023 0.000 1.124 279 S HN 0.776 nan 8.310 nan 0.000 0.465 280 D N -0.388 120.163 120.400 0.252 0.000 2.583 280 D HA 0.540 5.197 4.640 0.027 0.000 0.248 280 D C -1.072 175.314 176.300 0.143 0.000 1.209 280 D CA -0.893 53.214 54.000 0.179 0.000 0.848 280 D CB 0.908 41.804 40.800 0.160 0.000 1.431 280 D HN 0.578 nan 8.370 nan 0.000 0.436 281 R N 0.419 120.998 120.500 0.132 0.000 2.738 281 R HA 0.566 4.923 4.340 0.027 0.000 0.280 281 R C 0.372 176.755 176.300 0.138 0.000 1.456 281 R CA -0.478 55.697 56.100 0.124 0.000 1.612 281 R CB 1.143 31.512 30.300 0.115 0.000 1.286 281 R HN 0.523 nan 8.270 nan 0.000 0.660 282 A N 0.685 123.580 122.820 0.125 0.000 2.032 282 A HA -0.136 4.201 4.320 0.027 0.000 0.221 282 A C 2.106 179.776 177.584 0.143 0.000 1.165 282 A CA 1.944 54.065 52.037 0.140 0.000 0.645 282 A CB -0.478 18.535 19.000 0.021 0.000 0.807 282 A HN 0.621 nan 8.150 nan 0.000 0.453 283 G N -0.928 107.934 108.800 0.103 0.000 2.498 283 G HA2 0.092 4.069 3.960 0.027 0.000 0.219 283 G HA3 0.092 4.069 3.960 0.027 0.000 0.219 283 G C 1.201 176.156 174.900 0.092 0.000 1.119 283 G CA 1.050 46.202 45.100 0.087 0.000 0.766 283 G HN 0.747 nan 8.290 nan 0.000 0.552 284 G N -0.678 108.185 108.800 0.105 0.000 3.088 284 G HA2 0.460 4.436 3.960 0.027 0.000 0.217 284 G HA3 0.460 4.436 3.960 0.027 0.000 0.217 284 G C 0.944 175.901 174.900 0.095 0.000 1.159 284 G CA 0.509 45.660 45.100 0.086 0.000 0.760 284 G HN 1.183 nan 8.290 nan 0.000 0.550 285 G N -0.590 108.306 108.800 0.161 0.000 2.741 285 G HA2 -0.319 3.658 3.960 0.027 0.000 0.222 285 G HA3 -0.319 3.658 3.960 0.027 0.000 0.222 285 G C 0.488 175.386 174.900 -0.003 0.000 1.364 285 G CA 0.201 45.414 45.100 0.189 0.000 0.866 285 G HN 0.444 nan 8.290 nan 0.000 0.555 286 Y N 1.476 121.534 120.300 -0.404 0.000 2.207 286 Y HA -0.136 4.432 4.550 0.029 0.000 0.287 286 Y C 2.604 178.217 175.900 -0.478 0.000 1.156 286 Y CA 2.935 60.460 58.100 -0.958 0.000 1.182 286 Y CB 0.132 38.225 38.460 -0.613 0.000 0.979 286 Y HN 0.605 nan 8.280 nan 0.000 0.521 287 D N 0.006 120.338 120.400 -0.114 0.000 2.328 287 D HA 0.121 4.777 4.640 0.027 0.000 0.221 287 D C 0.581 176.839 176.300 -0.070 0.000 1.072 287 D CA 0.455 54.405 54.000 -0.084 0.000 0.850 287 D CB -0.733 40.080 40.800 0.023 0.000 0.922 287 D HN 0.294 nan 8.370 nan 0.000 0.516 288 A N 1.092 123.875 122.820 -0.062 0.000 2.584 288 A HA -0.023 4.314 4.320 0.027 0.000 0.239 288 A C 0.610 178.184 177.584 -0.018 0.000 1.043 288 A CA 0.169 52.202 52.037 -0.006 0.000 0.756 288 A CB 0.124 19.148 19.000 0.039 0.000 0.963 288 A HN 0.087 nan 8.150 nan 0.000 0.511 289 E N 2.650 122.856 120.200 0.010 0.000 2.344 289 E HA 0.214 4.580 4.350 0.027 0.000 0.270 289 E C -2.290 174.324 176.600 0.024 0.000 1.021 289 E CA -1.546 54.861 56.400 0.012 0.000 0.887 289 E CB 0.218 29.935 29.700 0.029 0.000 0.997 289 E HN 0.381 nan 8.360 nan 0.000 0.429 290 P HA 0.102 nan 4.420 nan 0.000 0.271 290 P C -0.371 176.939 177.300 0.016 0.000 1.216 290 P CA 0.040 63.148 63.100 0.013 0.000 0.776 290 P CB 0.618 32.320 31.700 0.002 0.000 0.881 291 R N 2.952 123.450 120.500 -0.003 0.000 2.358 291 R HA 0.149 4.505 4.340 0.027 0.000 0.309 291 R C 0.799 177.036 176.300 -0.104 0.000 1.026 291 R CA -0.311 55.778 56.100 -0.018 0.000 0.909 291 R CB 0.828 31.145 30.300 0.029 0.000 1.153 291 R HN 0.563 nan 8.270 nan 0.000 0.515 292 E N 1.544 121.710 120.200 -0.056 0.000 2.110 292 E HA -0.188 4.178 4.350 0.027 0.000 0.193 292 E C 1.664 178.199 176.600 -0.107 0.000 0.988 292 E CA 1.539 57.898 56.400 -0.067 0.000 0.804 292 E CB 0.182 29.867 29.700 -0.024 0.000 0.745 292 E HN 0.593 nan 8.360 nan 0.000 0.458 293 A N 1.569 124.335 122.820 -0.090 0.000 1.940 293 A HA -0.208 4.128 4.320 0.027 0.000 0.219 293 A C 2.157 179.579 177.584 -0.270 0.000 1.176 293 A CA 1.085 53.081 52.037 -0.068 0.000 0.631 293 A CB -0.595 18.477 19.000 0.119 0.000 0.814 293 A HN 0.207 nan 8.150 nan 0.000 0.446 294 L N 0.032 120.797 121.223 -0.764 0.000 1.991 294 L HA -0.238 4.119 4.340 0.027 0.000 0.221 294 L C 2.423 179.107 176.870 -0.311 0.000 1.079 294 L CA 2.206 56.562 54.840 -0.807 0.000 0.778 294 L CB -0.662 40.940 42.059 -0.761 0.000 0.893 294 L HN 0.481 nan 8.230 nan 0.000 0.437 295 L N -1.411 119.677 121.223 -0.225 0.000 2.056 295 L HA -0.136 4.221 4.340 0.027 0.000 0.207 295 L C 2.655 179.480 176.870 -0.074 0.000 1.078 295 L CA 1.086 55.849 54.840 -0.128 0.000 0.749 295 L CB -1.205 40.796 42.059 -0.097 0.000 0.901 295 L HN 0.366 nan 8.230 nan 0.000 0.433 296 A N 0.351 123.130 122.820 -0.068 0.000 1.883 296 A HA -0.231 4.105 4.320 0.027 0.000 0.217 296 A C 2.225 179.787 177.584 -0.036 0.000 1.186 296 A CA 1.817 53.835 52.037 -0.032 0.000 0.624 296 A CB -0.473 18.516 19.000 -0.019 0.000 0.822 296 A HN 0.465 nan 8.150 nan 0.000 0.444 297 E N -0.417 119.763 120.200 -0.034 0.000 2.051 297 E HA -0.125 4.241 4.350 0.027 0.000 0.192 297 E C 2.414 179.016 176.600 0.002 0.000 0.991 297 E CA 0.943 57.339 56.400 -0.007 0.000 0.799 297 E CB -0.338 29.395 29.700 0.054 0.000 0.748 297 E HN 0.610 nan 8.360 nan 0.000 0.449 298 A N 1.778 124.609 122.820 0.019 0.000 1.883 298 A HA -0.179 4.158 4.320 0.027 0.000 0.217 298 A C 2.441 180.078 177.584 0.089 0.000 1.186 298 A CA 1.978 54.085 52.037 0.117 0.000 0.624 298 A CB -0.696 18.293 19.000 -0.017 0.000 0.822 298 A HN 0.299 nan 8.150 nan 0.000 0.444 299 A N -1.153 121.674 122.820 0.011 0.000 1.933 299 A HA -0.083 4.253 4.320 0.027 0.000 0.218 299 A C 2.285 179.729 177.584 -0.234 0.000 1.175 299 A CA 2.290 54.325 52.037 -0.003 0.000 0.628 299 A CB -1.261 17.800 19.000 0.101 0.000 0.814 299 A HN 0.452 nan 8.150 nan 0.000 0.444 300 T N -0.670 113.761 114.554 -0.205 0.000 2.746 300 T HA -0.199 4.167 4.350 0.027 0.000 0.267 300 T C 1.916 176.436 174.700 -0.300 0.000 1.039 300 T CA 1.599 63.525 62.100 -0.292 0.000 1.142 300 T CB -0.710 68.052 68.868 -0.176 0.000 0.866 300 T HN 0.594 nan 8.240 nan 0.000 0.444 301 C N 0.946 120.132 119.300 -0.191 0.000 2.413 301 C HA -0.029 4.448 4.460 0.027 0.000 0.276 301 C C 2.871 177.727 174.990 -0.223 0.000 1.236 301 C CA 0.216 59.107 59.018 -0.212 0.000 1.735 301 C CB -1.221 26.381 27.740 -0.230 0.000 2.031 301 C HN 0.360 nan 8.230 nan 0.000 0.474 302 V N 1.369 121.197 119.914 -0.144 0.000 2.295 302 V HA -0.221 3.915 4.120 0.027 0.000 0.246 302 V C 2.722 178.596 176.094 -0.366 0.000 1.049 302 V CA 2.272 64.491 62.300 -0.134 0.000 1.024 302 V CB -1.286 30.548 31.823 0.018 0.000 0.648 302 V HN 0.607 nan 8.190 nan 0.000 0.447 303 A N 0.481 122.845 122.820 -0.759 0.000 1.933 303 A HA -0.110 4.226 4.320 0.027 0.000 0.218 303 A C 2.425 179.630 177.584 -0.630 0.000 1.175 303 A CA 1.917 53.245 52.037 -1.182 0.000 0.628 303 A CB -1.242 16.665 19.000 -1.823 0.000 0.814 303 A HN 0.545 nan 8.150 nan 0.000 0.444 304 G N -0.638 107.896 108.800 -0.443 0.000 2.442 304 G HA2 -0.143 3.833 3.960 0.027 0.000 0.219 304 G HA3 -0.143 3.833 3.960 0.027 0.000 0.219 304 G C 1.464 176.241 174.900 -0.205 0.000 1.141 304 G CA 1.363 46.299 45.100 -0.274 0.000 0.763 304 G HN 0.352 nan 8.290 nan 0.000 0.554 305 V N 0.637 120.424 119.914 -0.212 0.000 2.488 305 V HA 0.027 4.163 4.120 0.027 0.000 0.246 305 V C 2.753 178.767 176.094 -0.133 0.000 1.046 305 V CA 1.078 63.288 62.300 -0.150 0.000 1.053 305 V CB -0.190 31.552 31.823 -0.135 0.000 0.679 305 V HN 0.335 nan 8.190 nan 0.000 0.458 306 L N -0.099 121.005 121.223 -0.199 0.000 2.313 306 L HA 0.191 4.547 4.340 0.027 0.000 0.214 306 L C 1.671 178.573 176.870 0.054 0.000 1.119 306 L CA 0.386 55.108 54.840 -0.196 0.000 0.809 306 L CB -0.614 41.189 42.059 -0.427 0.000 0.933 306 L HN 0.309 nan 8.230 nan 0.000 0.449 307 A N 0.000 122.842 122.820 0.037 0.000 2.254 307 A HA 0.000 4.336 4.320 0.027 0.000 0.244 307 A CA 0.000 52.181 52.037 0.240 0.000 0.836 307 A CB 0.000 19.057 19.000 0.095 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486