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 2uvd_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLKGKVALVT GASRGIGRAI AIDLAKQGAN VVVNYAGNEQ KANEVVDEIK DATA SEQUENCE KLGSDAIAVR ADVANAEDVT NMVKQTVDVF GQVDILVNNA GVTKDNLLMR DATA SEQUENCE MKEEEWDTVI NTNLKGVFLC TKAVSRFMMR QRHGRIVNIA SVVGVTGNPG DATA SEQUENCE QANYVAAKAG VIGLTKTSAK ELASRNITVN AIAPGFIATD MTDVLDENIK DATA SEQUENCE AEMLKLIPAA QFGEAQDIAN AVTFFASDQS KYITGQTLNV DGGMVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N 0.461 121.664 121.223 -0.034 0.000 4.749 2 L HA -0.309 4.031 4.340 -0.001 0.000 0.570 2 L C 0.482 177.318 176.870 -0.056 0.000 0.848 2 L CA 1.424 56.235 54.840 -0.048 0.000 0.915 2 L CB -1.812 40.220 42.059 -0.045 0.000 1.889 2 L HN 0.401 nan 8.230 nan 0.000 1.004 3 K N 0.719 121.091 120.400 -0.048 0.000 2.447 3 K HA 0.252 4.571 4.320 -0.001 0.000 0.281 3 K C 1.477 178.044 176.600 -0.056 0.000 1.031 3 K CA 0.865 57.124 56.287 -0.048 0.000 1.019 3 K CB 0.075 32.554 32.500 -0.035 0.000 0.918 3 K HN 0.408 nan 8.250 nan 0.000 0.476 4 G N 2.743 111.506 108.800 -0.061 0.000 2.189 4 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.267 4 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.267 4 G C 0.133 174.986 174.900 -0.077 0.000 0.975 4 G CA 0.326 45.389 45.100 -0.061 0.000 0.644 4 G HN 0.462 nan 8.290 nan 0.000 0.537 5 K N 0.133 120.477 120.400 -0.093 0.000 2.154 5 K HA 0.622 4.942 4.320 -0.001 0.000 0.264 5 K C 0.355 176.880 176.600 -0.125 0.000 1.008 5 K CA -0.197 56.029 56.287 -0.101 0.000 0.937 5 K CB 2.140 34.584 32.500 -0.094 0.000 1.002 5 K HN 0.812 nan 8.250 nan 0.000 0.469 6 V N -0.924 118.926 119.914 -0.106 0.000 2.540 6 V HA 0.777 4.897 4.120 -0.001 0.000 0.302 6 V C -0.974 175.075 176.094 -0.075 0.000 1.035 6 V CA -0.652 61.566 62.300 -0.136 0.000 0.873 6 V CB 1.510 33.261 31.823 -0.120 0.000 0.992 6 V HN 0.782 nan 8.190 nan 0.000 0.428 7 A N 6.125 128.898 122.820 -0.078 0.000 2.342 7 A HA 0.848 5.168 4.320 -0.001 0.000 0.323 7 A C -1.045 176.539 177.584 -0.002 0.000 1.125 7 A CA -0.686 51.331 52.037 -0.033 0.000 0.785 7 A CB 1.506 20.487 19.000 -0.032 0.000 1.221 7 A HN 1.468 nan 8.150 nan 0.000 0.463 8 L N 3.705 124.934 121.223 0.010 0.000 2.280 8 L HA 0.625 4.965 4.340 -0.001 0.000 0.287 8 L C -0.968 175.915 176.870 0.021 0.000 1.023 8 L CA -0.202 54.651 54.840 0.022 0.000 0.819 8 L CB 1.289 43.353 42.059 0.008 0.000 1.212 8 L HN 0.368 nan 8.230 nan 0.000 0.420 9 V N 4.025 123.957 119.914 0.031 0.000 2.357 9 V HA 0.451 4.571 4.120 -0.001 0.000 0.284 9 V C 0.450 176.567 176.094 0.039 0.000 1.018 9 V CA -0.450 61.870 62.300 0.033 0.000 0.841 9 V CB 1.391 33.236 31.823 0.037 0.000 0.991 9 V HN 0.862 nan 8.190 nan 0.000 0.437 10 T N 1.074 115.647 114.554 0.031 0.000 2.910 10 T HA 0.529 4.879 4.350 -0.001 0.000 0.293 10 T C 0.959 175.685 174.700 0.043 0.000 1.015 10 T CA 0.371 62.489 62.100 0.030 0.000 1.094 10 T CB 1.304 70.182 68.868 0.016 0.000 0.968 10 T HN 1.940 nan 8.240 nan 0.000 0.521 11 G N 1.428 110.260 108.800 0.053 0.000 2.350 11 G HA2 0.018 3.978 3.960 -0.001 0.000 0.298 11 G HA3 0.018 3.978 3.960 -0.001 0.000 0.298 11 G C 0.598 175.538 174.900 0.067 0.000 1.037 11 G CA -0.038 45.101 45.100 0.065 0.000 1.074 11 G HN 1.576 nan 8.290 nan 0.000 0.511 12 A N -0.236 122.632 122.820 0.079 0.000 2.387 12 A HA 0.565 4.884 4.320 -0.001 0.000 0.234 12 A C 2.191 179.809 177.584 0.057 0.000 1.253 12 A CA 1.369 53.445 52.037 0.065 0.000 0.894 12 A CB -0.061 18.979 19.000 0.067 0.000 0.963 12 A HN 1.580 nan 8.150 nan 0.000 0.508 13 S N 0.185 115.922 115.700 0.062 0.000 2.527 13 S HA 0.174 4.643 4.470 -0.001 0.000 0.222 13 S C 0.780 175.387 174.600 0.012 0.000 0.985 13 S CA 0.226 58.443 58.200 0.028 0.000 0.921 13 S CB -0.202 63.011 63.200 0.021 0.000 0.772 13 S HN 0.796 nan 8.310 nan 0.000 0.529 14 R N -1.980 118.533 120.500 0.022 0.000 2.741 14 R HA 0.607 4.947 4.340 -0.001 0.000 0.274 14 R C 0.676 176.988 176.300 0.020 0.000 1.029 14 R CA -0.584 55.524 56.100 0.014 0.000 0.880 14 R CB -0.303 30.001 30.300 0.007 0.000 1.264 14 R HN 0.368 nan 8.270 nan 0.000 0.465 15 G N 1.036 109.845 108.800 0.015 0.000 2.622 15 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.307 15 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.307 15 G C 0.815 175.731 174.900 0.026 0.000 1.226 15 G CA 0.629 45.740 45.100 0.018 0.000 0.997 15 G HN 0.627 nan 8.290 nan 0.000 0.551 16 I N 1.705 122.295 120.570 0.034 0.000 2.179 16 I HA -0.082 4.088 4.170 -0.001 0.000 0.242 16 I C 3.141 179.282 176.117 0.041 0.000 1.088 16 I CA 2.039 63.364 61.300 0.041 0.000 1.357 16 I CB -0.744 37.287 38.000 0.052 0.000 1.051 16 I HN 0.633 nan 8.210 nan 0.000 0.409 17 G N 0.398 109.223 108.800 0.042 0.000 2.422 17 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 17 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 17 G C 1.771 176.694 174.900 0.037 0.000 1.146 17 G CA 0.765 45.891 45.100 0.043 0.000 0.769 17 G HN 0.308 nan 8.290 nan 0.000 0.547 18 R N 0.530 121.049 120.500 0.032 0.000 2.066 18 R HA 0.095 4.434 4.340 -0.001 0.000 0.232 18 R C 2.832 179.145 176.300 0.022 0.000 1.131 18 R CA 1.438 57.553 56.100 0.025 0.000 0.955 18 R CB -0.437 29.874 30.300 0.018 0.000 0.851 18 R HN 0.245 nan 8.270 nan 0.000 0.432 19 A N 1.272 124.105 122.820 0.023 0.000 1.933 19 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 19 A C 2.172 179.769 177.584 0.023 0.000 1.175 19 A CA 1.401 53.450 52.037 0.021 0.000 0.628 19 A CB -0.503 18.511 19.000 0.023 0.000 0.814 19 A HN 0.386 nan 8.150 nan 0.000 0.444 20 I N -0.334 120.253 120.570 0.029 0.000 2.179 20 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 20 I C 3.021 179.152 176.117 0.023 0.000 1.088 20 I CA 1.120 62.438 61.300 0.031 0.000 1.357 20 I CB -0.417 37.607 38.000 0.040 0.000 1.051 20 I HN 0.373 nan 8.210 nan 0.000 0.409 21 A N 1.065 123.899 122.820 0.023 0.000 1.883 21 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 21 A C 2.301 179.890 177.584 0.007 0.000 1.186 21 A CA 1.678 53.725 52.037 0.017 0.000 0.624 21 A CB -0.909 18.106 19.000 0.025 0.000 0.822 21 A HN 0.393 nan 8.150 nan 0.000 0.444 22 I N -0.667 119.908 120.570 0.009 0.000 2.226 22 I HA -0.236 3.934 4.170 -0.001 0.000 0.245 22 I C 2.244 178.361 176.117 0.000 0.000 1.100 22 I CA 1.888 63.190 61.300 0.003 0.000 1.374 22 I CB -0.351 37.652 38.000 0.005 0.000 1.057 22 I HN 0.361 nan 8.210 nan 0.000 0.413 23 D N 0.448 120.851 120.400 0.005 0.000 2.123 23 D HA -0.140 4.499 4.640 -0.001 0.000 0.200 23 D C 2.067 178.367 176.300 -0.001 0.000 0.976 23 D CA 0.920 54.923 54.000 0.005 0.000 0.831 23 D CB 0.151 40.958 40.800 0.012 0.000 0.974 23 D HN -0.035 nan 8.370 nan 0.000 0.469 24 L N 0.812 122.035 121.223 -0.001 0.000 2.013 24 L HA -0.133 4.206 4.340 -0.001 0.000 0.212 24 L C 2.417 179.269 176.870 -0.029 0.000 1.073 24 L CA 1.935 56.768 54.840 -0.013 0.000 0.753 24 L CB -1.343 40.708 42.059 -0.013 0.000 0.890 24 L HN 0.087 nan 8.230 nan 0.000 0.432 25 A N -1.408 121.394 122.820 -0.031 0.000 1.933 25 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 25 A C 2.426 179.991 177.584 -0.033 0.000 1.175 25 A CA 1.668 53.680 52.037 -0.042 0.000 0.628 25 A CB -0.473 18.506 19.000 -0.035 0.000 0.814 25 A HN 0.361 nan 8.150 nan 0.000 0.444 26 K N -0.750 119.638 120.400 -0.020 0.000 2.103 26 K HA -0.154 4.166 4.320 -0.001 0.000 0.207 26 K C 1.588 178.178 176.600 -0.017 0.000 1.048 26 K CA 1.393 57.671 56.287 -0.015 0.000 0.930 26 K CB -0.061 32.434 32.500 -0.008 0.000 0.716 26 K HN 0.417 nan 8.250 nan 0.000 0.444 27 Q N -1.101 118.688 119.800 -0.018 0.000 2.444 27 Q HA 0.041 4.381 4.340 -0.001 0.000 0.206 27 Q C 1.042 177.023 176.000 -0.031 0.000 0.948 27 Q CA 0.919 56.711 55.803 -0.019 0.000 0.946 27 Q CB 1.004 29.733 28.738 -0.015 0.000 1.027 27 Q HN 0.590 nan 8.270 nan 0.000 0.513 28 G N -0.292 108.483 108.800 -0.040 0.000 2.192 28 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.193 28 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.193 28 G C 0.293 175.146 174.900 -0.078 0.000 0.999 28 G CA -0.128 44.940 45.100 -0.052 0.000 0.659 28 G HN 0.558 nan 8.290 nan 0.000 0.503 29 A N 0.148 122.917 122.820 -0.085 0.000 2.407 29 A HA 0.613 4.933 4.320 -0.001 0.000 0.248 29 A C 0.380 177.854 177.584 -0.184 0.000 1.082 29 A CA -0.047 51.916 52.037 -0.123 0.000 0.785 29 A CB 0.261 19.201 19.000 -0.099 0.000 1.020 29 A HN 0.308 nan 8.150 nan 0.000 0.489 30 N N 0.209 118.725 118.700 -0.307 0.000 2.518 30 N HA 0.484 5.224 4.740 -0.001 0.000 0.283 30 N C -0.887 174.342 175.510 -0.468 0.000 1.119 30 N CA -0.109 52.612 53.050 -0.549 0.000 0.983 30 N CB 1.508 39.340 38.487 -1.092 0.000 1.139 30 N HN 0.311 nan 8.380 nan 0.000 0.465 31 V N 1.710 121.433 119.914 -0.319 0.000 2.588 31 V HA 0.332 4.452 4.120 -0.001 0.000 0.304 31 V C -0.133 176.026 176.094 0.108 0.000 1.042 31 V CA -0.909 61.343 62.300 -0.079 0.000 0.877 31 V CB 2.153 33.957 31.823 -0.032 0.000 0.996 31 V HN 0.273 nan 8.190 nan 0.000 0.425 32 V N 5.263 125.263 119.914 0.144 0.000 2.348 32 V HA 0.261 4.381 4.120 -0.001 0.000 0.270 32 V C 0.089 176.249 176.094 0.110 0.000 1.037 32 V CA -0.440 61.966 62.300 0.177 0.000 0.872 32 V CB 1.578 33.494 31.823 0.155 0.000 1.002 32 V HN 0.641 nan 8.190 nan 0.000 0.464 33 V N 6.381 126.369 119.914 0.122 0.000 2.322 33 V HA 0.183 4.303 4.120 -0.001 0.000 0.258 33 V C 0.710 176.905 176.094 0.167 0.000 1.074 33 V CA -0.314 62.058 62.300 0.119 0.000 0.909 33 V CB 0.400 32.287 31.823 0.107 0.000 1.090 33 V HN 0.918 nan 8.190 nan 0.000 0.486 34 N N 4.954 123.728 118.700 0.124 0.000 2.529 34 N HA 0.350 5.089 4.740 -0.001 0.000 0.278 34 N C -1.022 174.597 175.510 0.182 0.000 1.146 34 N CA -0.194 52.914 53.050 0.097 0.000 0.980 34 N CB 1.499 39.998 38.487 0.021 0.000 1.124 34 N HN 0.654 nan 8.380 nan 0.000 0.458 35 Y N -0.712 119.594 120.300 0.010 0.000 2.597 35 Y HA 0.674 5.224 4.550 -0.001 0.000 0.340 35 Y C -0.257 175.647 175.900 0.008 0.000 1.097 35 Y CA -0.939 57.167 58.100 0.010 0.000 1.037 35 Y CB 0.966 39.431 38.460 0.009 0.000 1.305 35 Y HN 0.375 nan 8.280 nan 0.000 0.463 36 A N 1.350 124.219 122.820 0.081 0.000 1.944 36 A HA 0.526 4.846 4.320 -0.001 0.000 0.207 36 A C 1.272 178.905 177.584 0.081 0.000 1.265 36 A CA 0.901 52.936 52.037 -0.003 0.000 0.712 36 A CB -0.831 18.183 19.000 0.023 0.000 0.915 36 A HN 1.101 nan 8.150 nan 0.000 0.470 37 G N 0.400 109.324 108.800 0.207 0.000 3.198 37 G HA2 0.289 4.249 3.960 -0.001 0.000 0.203 37 G HA3 0.289 4.249 3.960 -0.001 0.000 0.203 37 G C 0.222 175.264 174.900 0.236 0.000 1.950 37 G CA 0.329 45.535 45.100 0.176 0.000 0.798 37 G HN 0.546 nan 8.290 nan 0.000 0.720 38 N N 1.186 119.956 118.700 0.116 0.000 2.518 38 N HA 0.049 4.788 4.740 -0.001 0.000 0.266 38 N C 0.758 176.189 175.510 -0.131 0.000 1.196 38 N CA 0.517 53.583 53.050 0.027 0.000 0.947 38 N CB 1.693 40.179 38.487 -0.002 0.000 1.098 38 N HN 0.741 nan 8.380 nan 0.000 0.450 39 E N 1.495 121.554 120.200 -0.235 0.000 2.364 39 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 39 E C 1.377 177.759 176.600 -0.363 0.000 0.990 39 E CA -0.071 55.969 56.400 -0.599 0.000 0.886 39 E CB -0.267 29.196 29.700 -0.394 0.000 0.866 39 E HN 0.796 nan 8.360 nan 0.000 0.493 40 Q N 1.770 121.456 119.800 -0.189 0.000 2.103 40 Q HA -0.262 4.077 4.340 -0.001 0.000 0.213 40 Q C 1.973 177.895 176.000 -0.131 0.000 1.008 40 Q CA 2.414 58.143 55.803 -0.123 0.000 0.879 40 Q CB 0.002 28.694 28.738 -0.078 0.000 0.946 40 Q HN 0.199 nan 8.270 nan 0.000 0.413 41 K N -0.564 119.750 120.400 -0.142 0.000 2.062 41 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 41 K C 2.146 178.671 176.600 -0.124 0.000 1.051 41 K CA 0.882 57.105 56.287 -0.107 0.000 0.941 41 K CB -0.180 32.273 32.500 -0.077 0.000 0.719 41 K HN 0.319 nan 8.250 nan 0.000 0.440 42 A N 2.383 125.069 122.820 -0.224 0.000 1.908 42 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 42 A C 1.825 179.330 177.584 -0.132 0.000 1.181 42 A CA 1.741 53.657 52.037 -0.201 0.000 0.627 42 A CB -0.542 18.188 19.000 -0.450 0.000 0.818 42 A HN 0.253 nan 8.150 nan 0.000 0.445 43 N N 0.027 118.629 118.700 -0.163 0.000 2.149 43 N HA -0.146 4.594 4.740 -0.001 0.000 0.188 43 N C 1.612 177.092 175.510 -0.050 0.000 1.019 43 N CA 1.607 54.604 53.050 -0.087 0.000 0.857 43 N CB -0.412 38.022 38.487 -0.089 0.000 0.997 43 N HN 0.699 nan 8.380 nan 0.000 0.426 44 E N 0.072 120.239 120.200 -0.056 0.000 2.072 44 E HA -0.078 4.271 4.350 -0.001 0.000 0.191 44 E C 1.939 178.526 176.600 -0.020 0.000 0.985 44 E CA 0.816 57.195 56.400 -0.034 0.000 0.801 44 E CB 0.068 29.747 29.700 -0.035 0.000 0.750 44 E HN 0.067 nan 8.360 nan 0.000 0.452 45 V N 0.817 120.719 119.914 -0.021 0.000 2.343 45 V HA -0.235 3.885 4.120 -0.001 0.000 0.247 45 V C 2.315 178.412 176.094 0.006 0.000 1.051 45 V CA 1.271 63.568 62.300 -0.004 0.000 1.036 45 V CB -0.420 31.404 31.823 0.003 0.000 0.654 45 V HN 0.139 nan 8.190 nan 0.000 0.451 46 V N 0.343 120.262 119.914 0.009 0.000 2.287 46 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 46 V C 2.331 178.436 176.094 0.019 0.000 1.053 46 V CA 2.288 64.603 62.300 0.025 0.000 1.027 46 V CB -0.712 31.130 31.823 0.032 0.000 0.646 46 V HN 0.560 nan 8.190 nan 0.000 0.447 47 D N -0.406 119.998 120.400 0.006 0.000 2.123 47 D HA -0.197 4.442 4.640 -0.001 0.000 0.196 47 D C 2.185 178.487 176.300 0.004 0.000 0.992 47 D CA 1.457 55.460 54.000 0.004 0.000 0.833 47 D CB -0.155 40.643 40.800 -0.004 0.000 0.954 47 D HN 0.544 nan 8.370 nan 0.000 0.455 48 E N -0.073 120.129 120.200 0.002 0.000 2.106 48 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 48 E C 2.256 178.857 176.600 0.002 0.000 0.984 48 E CA 0.409 56.809 56.400 0.001 0.000 0.806 48 E CB 0.004 29.704 29.700 -0.000 0.000 0.750 48 E HN 0.243 nan 8.360 nan 0.000 0.458 49 I N 0.768 121.341 120.570 0.005 0.000 2.252 49 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 49 I C 2.206 178.324 176.117 0.002 0.000 1.102 49 I CA 1.147 62.449 61.300 0.002 0.000 1.385 49 I CB -0.129 37.874 38.000 0.005 0.000 1.064 49 I HN 0.034 nan 8.210 nan 0.000 0.414 50 K N 0.704 121.111 120.400 0.011 0.000 2.097 50 K HA -0.165 4.155 4.320 -0.001 0.000 0.205 50 K C 2.124 178.728 176.600 0.007 0.000 1.050 50 K CA 1.083 57.379 56.287 0.014 0.000 0.938 50 K CB -0.127 32.387 32.500 0.022 0.000 0.718 50 K HN 0.209 nan 8.250 nan 0.000 0.442 51 K N 0.960 121.363 120.400 0.005 0.000 2.074 51 K HA -0.162 4.158 4.320 -0.001 0.000 0.209 51 K C 1.693 178.293 176.600 -0.000 0.000 1.048 51 K CA 1.381 57.670 56.287 0.002 0.000 0.926 51 K CB -0.185 32.316 32.500 0.001 0.000 0.713 51 K HN 0.130 nan 8.250 nan 0.000 0.444 52 L N -2.987 118.234 121.223 -0.002 0.000 2.629 52 L HA 0.381 4.721 4.340 -0.001 0.000 0.230 52 L C 0.790 177.655 176.870 -0.008 0.000 1.151 52 L CA 0.779 55.616 54.840 -0.005 0.000 0.924 52 L CB 0.424 42.480 42.059 -0.007 0.000 1.137 52 L HN 0.221 nan 8.230 nan 0.000 0.457 53 G N -1.618 107.178 108.800 -0.006 0.000 2.194 53 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.236 53 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.236 53 G C 0.416 175.307 174.900 -0.014 0.000 0.987 53 G CA 0.229 45.324 45.100 -0.008 0.000 0.635 53 G HN 0.599 nan 8.290 nan 0.000 0.520 54 S N -0.646 115.042 115.700 -0.021 0.000 2.719 54 S HA 0.630 5.100 4.470 -0.001 0.000 0.285 54 S C -0.628 173.957 174.600 -0.025 0.000 1.137 54 S CA 0.006 58.181 58.200 -0.040 0.000 1.012 54 S CB 1.497 64.661 63.200 -0.061 0.000 1.134 54 S HN 0.333 nan 8.310 nan 0.000 0.544 55 D N -0.395 119.971 120.400 -0.057 0.000 2.433 55 D HA 0.776 5.416 4.640 -0.001 0.000 0.236 55 D C -1.112 175.205 176.300 0.028 0.000 1.026 55 D CA -0.192 53.822 54.000 0.023 0.000 0.884 55 D CB 1.865 42.728 40.800 0.105 0.000 1.384 55 D HN 0.693 nan 8.370 nan 0.000 0.477 56 A N 1.349 124.299 122.820 0.215 0.000 2.612 56 A HA 0.698 5.018 4.320 -0.001 0.000 0.293 56 A C -1.346 176.410 177.584 0.288 0.000 1.075 56 A CA -0.704 51.495 52.037 0.271 0.000 0.680 56 A CB 0.819 19.887 19.000 0.113 0.000 1.279 56 A HN 0.548 nan 8.150 nan 0.000 0.411 57 I N -1.755 118.975 120.570 0.267 0.000 2.828 57 I HA 0.899 5.069 4.170 -0.001 0.000 0.302 57 I C -0.068 176.125 176.117 0.127 0.000 1.101 57 I CA -1.150 60.224 61.300 0.124 0.000 1.031 57 I CB 2.333 40.333 38.000 0.000 0.000 1.231 57 I HN 0.889 nan 8.210 nan 0.000 0.427 58 A N 4.500 127.391 122.820 0.120 0.000 2.276 58 A HA 0.753 5.073 4.320 -0.001 0.000 0.316 58 A C -0.630 177.101 177.584 0.246 0.000 1.229 58 A CA -0.549 51.611 52.037 0.205 0.000 0.851 58 A CB 1.009 20.110 19.000 0.168 0.000 1.165 58 A HN 0.573 nan 8.150 nan 0.000 0.513 59 V N 3.997 124.030 119.914 0.197 0.000 2.376 59 V HA 0.360 4.480 4.120 -0.001 0.000 0.287 59 V C 0.305 176.202 176.094 -0.327 0.000 1.015 59 V CA -0.672 61.626 62.300 -0.003 0.000 0.834 59 V CB 1.327 33.133 31.823 -0.028 0.000 1.001 59 V HN 1.037 nan 8.190 nan 0.000 0.428 60 R N 4.181 124.277 120.500 -0.673 0.000 2.316 60 R HA 0.718 5.058 4.340 -0.001 0.000 0.314 60 R C -0.391 175.656 176.300 -0.423 0.000 1.069 60 R CA 0.290 55.776 56.100 -1.023 0.000 0.959 60 R CB 0.905 30.543 30.300 -1.104 0.000 0.987 60 R HN 0.777 nan 8.270 nan 0.000 0.446 61 A N 3.369 125.991 122.820 -0.330 0.000 2.517 61 A HA 0.262 4.582 4.320 -0.001 0.000 0.297 61 A C -1.726 175.783 177.584 -0.126 0.000 1.050 61 A CA -0.932 51.002 52.037 -0.173 0.000 0.694 61 A CB 1.721 20.648 19.000 -0.121 0.000 1.277 61 A HN 0.809 nan 8.150 nan 0.000 0.400 62 D N 2.112 122.464 120.400 -0.081 0.000 2.316 62 D HA 0.271 4.911 4.640 -0.001 0.000 0.245 62 D C 1.361 177.643 176.300 -0.030 0.000 1.171 62 D CA 0.260 54.233 54.000 -0.045 0.000 0.856 62 D CB 1.469 42.251 40.800 -0.030 0.000 1.090 62 D HN 0.709 nan 8.370 nan 0.000 0.476 63 V N 2.564 122.466 119.914 -0.020 0.000 3.141 63 V HA 0.053 4.173 4.120 -0.001 0.000 0.265 63 V C 1.694 177.790 176.094 0.004 0.000 1.126 63 V CA 1.364 63.658 62.300 -0.011 0.000 1.141 63 V CB -0.786 31.034 31.823 -0.005 0.000 0.743 63 V HN 0.512 nan 8.190 nan 0.000 0.492 64 A N 0.572 123.397 122.820 0.009 0.000 2.238 64 A HA 0.154 4.473 4.320 -0.001 0.000 0.208 64 A C 1.213 178.812 177.584 0.025 0.000 1.177 64 A CA 0.403 52.453 52.037 0.023 0.000 0.804 64 A CB -0.525 18.485 19.000 0.018 0.000 0.823 64 A HN 0.603 nan 8.150 nan 0.000 0.482 65 N N 0.296 119.001 118.700 0.010 0.000 2.469 65 N HA 0.417 5.157 4.740 -0.001 0.000 0.253 65 N C 0.920 176.431 175.510 0.003 0.000 0.970 65 N CA 0.516 53.570 53.050 0.007 0.000 0.940 65 N CB 1.552 40.037 38.487 -0.004 0.000 1.128 65 N HN 0.061 nan 8.380 nan 0.000 0.503 66 A N 3.745 126.572 122.820 0.013 0.000 1.908 66 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 66 A C 1.857 179.438 177.584 -0.005 0.000 1.181 66 A CA 1.357 53.398 52.037 0.006 0.000 0.627 66 A CB -0.430 18.583 19.000 0.022 0.000 0.818 66 A HN 0.862 nan 8.150 nan 0.000 0.445 67 E N -0.373 119.825 120.200 -0.002 0.000 2.051 67 E HA -0.243 4.106 4.350 -0.001 0.000 0.192 67 E C 1.453 178.043 176.600 -0.016 0.000 0.991 67 E CA 1.463 57.859 56.400 -0.007 0.000 0.799 67 E CB -0.162 29.536 29.700 -0.004 0.000 0.748 67 E HN 0.534 nan 8.360 nan 0.000 0.449 68 D N -0.108 120.278 120.400 -0.022 0.000 2.104 68 D HA -0.150 4.490 4.640 -0.001 0.000 0.194 68 D C 2.022 178.299 176.300 -0.039 0.000 0.994 68 D CA 1.010 54.988 54.000 -0.037 0.000 0.830 68 D CB -0.213 40.560 40.800 -0.044 0.000 0.959 68 D HN 0.061 nan 8.370 nan 0.000 0.452 69 V N 0.513 120.407 119.914 -0.033 0.000 2.295 69 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 69 V C 2.462 178.539 176.094 -0.028 0.000 1.049 69 V CA 2.006 64.285 62.300 -0.035 0.000 1.024 69 V CB -0.811 30.989 31.823 -0.039 0.000 0.648 69 V HN 0.245 nan 8.190 nan 0.000 0.447 70 T N 0.404 114.947 114.554 -0.018 0.000 2.684 70 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 70 T C 1.834 176.534 174.700 -0.001 0.000 1.036 70 T CA 1.756 63.857 62.100 0.001 0.000 1.148 70 T CB -0.400 68.471 68.868 0.006 0.000 0.863 70 T HN 0.433 nan 8.240 nan 0.000 0.436 71 N N 0.896 119.587 118.700 -0.015 0.000 2.166 71 N HA -0.014 4.726 4.740 -0.001 0.000 0.186 71 N C 1.772 177.258 175.510 -0.040 0.000 1.019 71 N CA 0.877 53.913 53.050 -0.024 0.000 0.856 71 N CB -0.423 38.047 38.487 -0.029 0.000 0.993 71 N HN 0.428 nan 8.380 nan 0.000 0.426 72 M N 0.412 119.984 119.600 -0.046 0.000 2.099 72 M HA -0.103 4.376 4.480 -0.001 0.000 0.262 72 M C 1.596 177.857 176.300 -0.066 0.000 1.067 72 M CA 1.303 56.569 55.300 -0.056 0.000 1.124 72 M CB 0.037 32.604 32.600 -0.056 0.000 1.353 72 M HN -0.132 nan 8.290 nan 0.000 0.410 73 V N 0.722 120.597 119.914 -0.066 0.000 2.407 73 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 73 V C 2.344 178.324 176.094 -0.190 0.000 1.055 73 V CA 2.022 64.252 62.300 -0.118 0.000 1.049 73 V CB -0.856 30.922 31.823 -0.074 0.000 0.662 73 V HN 0.524 nan 8.190 nan 0.000 0.455 74 K N -0.407 119.932 120.400 -0.102 0.000 2.097 74 K HA -0.228 4.092 4.320 -0.001 0.000 0.206 74 K C 2.314 178.852 176.600 -0.103 0.000 1.049 74 K CA 1.569 57.806 56.287 -0.083 0.000 0.933 74 K CB -0.084 32.414 32.500 -0.003 0.000 0.717 74 K HN 0.471 nan 8.250 nan 0.000 0.442 75 Q N -0.368 119.376 119.800 -0.093 0.000 2.079 75 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 75 Q C 1.699 177.618 176.000 -0.135 0.000 0.974 75 Q CA 1.905 57.646 55.803 -0.103 0.000 0.840 75 Q CB 0.114 28.799 28.738 -0.089 0.000 0.898 75 Q HN 0.336 nan 8.270 nan 0.000 0.430 76 T N 0.045 114.529 114.554 -0.116 0.000 2.652 76 T HA -0.148 4.202 4.350 -0.001 0.000 0.267 76 T C 1.829 176.481 174.700 -0.081 0.000 1.039 76 T CA 1.591 63.649 62.100 -0.069 0.000 1.153 76 T CB -0.292 68.544 68.868 -0.054 0.000 0.863 76 T HN 0.093 nan 8.240 nan 0.000 0.428 77 V N 1.666 121.473 119.914 -0.180 0.000 2.453 77 V HA -0.121 3.999 4.120 -0.001 0.000 0.247 77 V C 2.313 178.353 176.094 -0.089 0.000 1.048 77 V CA 1.575 63.767 62.300 -0.180 0.000 1.049 77 V CB -0.576 31.003 31.823 -0.407 0.000 0.672 77 V HN 0.370 nan 8.190 nan 0.000 0.457 78 D N 0.086 120.426 120.400 -0.099 0.000 2.097 78 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 78 D C 2.126 178.362 176.300 -0.107 0.000 0.984 78 D CA 1.285 55.239 54.000 -0.077 0.000 0.826 78 D CB -0.201 40.553 40.800 -0.076 0.000 0.973 78 D HN 0.299 nan 8.370 nan 0.000 0.460 79 V N -0.473 119.321 119.914 -0.199 0.000 2.346 79 V HA -0.083 4.036 4.120 -0.001 0.000 0.244 79 V C 1.737 177.648 176.094 -0.304 0.000 1.037 79 V CA 1.207 63.294 62.300 -0.355 0.000 1.029 79 V CB -0.344 31.090 31.823 -0.648 0.000 0.663 79 V HN 0.152 nan 8.190 nan 0.000 0.454 80 F N -0.442 119.486 119.950 -0.035 0.000 2.678 80 F HA 0.454 4.981 4.527 -0.001 0.000 0.305 80 F C 1.851 177.635 175.800 -0.026 0.000 1.090 80 F CA 0.512 58.494 58.000 -0.029 0.000 1.272 80 F CB 0.902 39.882 39.000 -0.033 0.000 1.060 80 F HN 0.300 nan 8.300 nan 0.000 0.576 81 G N 0.831 109.697 108.800 0.110 0.000 2.241 81 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 81 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 81 G C 0.066 174.999 174.900 0.055 0.000 0.998 81 G CA 0.364 45.507 45.100 0.070 0.000 0.621 81 G HN 0.443 nan 8.290 nan 0.000 0.519 82 Q N -2.010 117.818 119.800 0.047 0.000 2.874 82 Q HA 0.633 4.973 4.340 -0.001 0.000 0.303 82 Q C -2.056 173.938 176.000 -0.011 0.000 0.876 82 Q CA -0.521 55.295 55.803 0.022 0.000 0.765 82 Q CB 1.709 30.494 28.738 0.079 0.000 1.478 82 Q HN 1.164 nan 8.270 nan 0.000 0.434 83 V N 1.234 121.134 119.914 -0.024 0.000 2.525 83 V HA 0.319 4.438 4.120 -0.001 0.000 0.299 83 V C -0.929 175.189 176.094 0.040 0.000 1.034 83 V CA -0.222 62.067 62.300 -0.018 0.000 0.863 83 V CB 1.650 33.422 31.823 -0.085 0.000 0.999 83 V HN 0.904 nan 8.190 nan 0.000 0.423 84 D N 5.397 125.808 120.400 0.018 0.000 2.379 84 D HA 0.294 4.933 4.640 -0.001 0.000 0.218 84 D C 0.120 176.423 176.300 0.005 0.000 1.006 84 D CA 0.916 54.923 54.000 0.012 0.000 0.893 84 D CB 1.290 42.055 40.800 -0.060 0.000 1.019 84 D HN 0.473 nan 8.370 nan 0.000 0.503 85 I N 1.354 121.921 120.570 -0.005 0.000 2.569 85 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 85 I C -1.331 174.788 176.117 0.003 0.000 1.088 85 I CA -0.900 60.399 61.300 -0.002 0.000 1.047 85 I CB 3.001 40.994 38.000 -0.011 0.000 1.237 85 I HN -0.232 nan 8.210 nan 0.000 0.421 86 L N 8.234 129.462 121.223 0.008 0.000 2.319 86 L HA 0.664 5.004 4.340 -0.001 0.000 0.281 86 L C -0.932 175.945 176.870 0.011 0.000 1.005 86 L CA -0.552 54.292 54.840 0.007 0.000 0.828 86 L CB 1.689 43.751 42.059 0.004 0.000 1.227 86 L HN 0.428 nan 8.230 nan 0.000 0.415 87 V N 5.560 125.484 119.914 0.017 0.000 2.357 87 V HA 0.567 4.687 4.120 -0.001 0.000 0.284 87 V C -0.676 175.431 176.094 0.022 0.000 1.018 87 V CA -0.493 61.822 62.300 0.025 0.000 0.841 87 V CB 1.303 33.150 31.823 0.039 0.000 0.991 87 V HN 0.834 nan 8.190 nan 0.000 0.437 88 N N 5.359 124.070 118.700 0.018 0.000 2.482 88 N HA 0.194 4.934 4.740 -0.001 0.000 0.242 88 N C 0.235 175.759 175.510 0.023 0.000 1.100 88 N CA 0.288 53.347 53.050 0.015 0.000 0.946 88 N CB 1.001 39.492 38.487 0.006 0.000 1.227 88 N HN 0.933 nan 8.380 nan 0.000 0.508 89 N N 0.957 119.675 118.700 0.030 0.000 2.210 89 N HA 0.103 4.843 4.740 -0.001 0.000 0.203 89 N C 0.104 175.641 175.510 0.045 0.000 1.175 89 N CA -0.311 52.764 53.050 0.041 0.000 0.894 89 N CB 0.471 38.986 38.487 0.047 0.000 1.041 89 N HN 0.447 nan 8.380 nan 0.000 0.506 90 A N 0.046 122.888 122.820 0.037 0.000 2.555 90 A HA 0.517 4.837 4.320 -0.001 0.000 0.233 90 A C 0.632 178.242 177.584 0.044 0.000 1.060 90 A CA 0.811 52.871 52.037 0.038 0.000 0.759 90 A CB -0.376 18.640 19.000 0.026 0.000 0.995 90 A HN 0.416 nan 8.150 nan 0.000 0.506 91 G N -0.584 108.249 108.800 0.055 0.000 2.351 91 G HA2 0.584 4.544 3.960 -0.001 0.000 0.296 91 G HA3 0.584 4.544 3.960 -0.001 0.000 0.296 91 G C -0.884 174.072 174.900 0.092 0.000 1.685 91 G CA -0.037 45.111 45.100 0.079 0.000 0.936 91 G HN 2.112 nan 8.290 nan 0.000 0.714 92 V N -1.002 118.967 119.914 0.091 0.000 3.019 92 V HA 0.995 5.115 4.120 -0.001 0.000 0.317 92 V C 0.326 176.466 176.094 0.076 0.000 1.094 92 V CA -0.132 62.205 62.300 0.062 0.000 1.000 92 V CB 1.767 33.609 31.823 0.031 0.000 1.060 92 V HN 1.717 nan 8.190 nan 0.000 0.443 93 T N 0.275 114.810 114.554 -0.031 0.000 2.855 93 T HA 0.687 5.037 4.350 -0.001 0.000 0.281 93 T C -0.577 174.092 174.700 -0.052 0.000 1.007 93 T CA -0.764 61.270 62.100 -0.109 0.000 1.009 93 T CB 1.716 70.379 68.868 -0.342 0.000 0.983 93 T HN 0.803 nan 8.240 nan 0.000 0.455 94 K N 3.176 123.562 120.400 -0.022 0.000 2.814 94 K HA 0.260 4.580 4.320 -0.001 0.000 0.205 94 K C -1.285 175.323 176.600 0.013 0.000 1.093 94 K CA -0.568 55.719 56.287 -0.000 0.000 1.035 94 K CB 1.172 33.687 32.500 0.024 0.000 1.220 94 K HN 0.671 nan 8.250 nan 0.000 0.576 95 D N 1.549 121.941 120.400 -0.012 0.000 2.372 95 D HA 0.294 4.934 4.640 -0.001 0.000 0.243 95 D C 0.016 176.331 176.300 0.025 0.000 1.121 95 D CA 0.479 54.480 54.000 0.003 0.000 0.898 95 D CB 0.751 41.535 40.800 -0.027 0.000 1.202 95 D HN 0.215 nan 8.370 nan 0.000 0.428 96 N N 0.277 119.003 118.700 0.044 0.000 3.452 96 N HA 0.137 4.876 4.740 -0.001 0.000 0.231 96 N C -1.140 174.403 175.510 0.055 0.000 1.264 96 N CA -0.553 52.523 53.050 0.044 0.000 0.928 96 N CB 1.178 39.696 38.487 0.052 0.000 1.547 96 N HN 0.179 nan 8.380 nan 0.000 0.509 97 L N 2.355 123.604 121.223 0.043 0.000 2.490 97 L HA 0.080 4.419 4.340 -0.001 0.000 0.274 97 L C 2.228 179.128 176.870 0.050 0.000 1.201 97 L CA -0.059 54.807 54.840 0.044 0.000 0.869 97 L CB 0.405 42.483 42.059 0.031 0.000 1.123 97 L HN 0.627 nan 8.230 nan 0.000 0.484 98 L N 3.212 124.468 121.223 0.055 0.000 2.034 98 L HA -0.312 4.028 4.340 -0.001 0.000 0.217 98 L C 2.417 179.303 176.870 0.027 0.000 1.077 98 L CA 2.020 56.891 54.840 0.051 0.000 0.769 98 L CB -0.101 41.981 42.059 0.039 0.000 0.890 98 L HN 0.701 nan 8.230 nan 0.000 0.435 99 M N -1.739 117.873 119.600 0.020 0.000 2.446 99 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 99 M C 1.383 177.688 176.300 0.010 0.000 1.066 99 M CA 1.092 56.397 55.300 0.009 0.000 1.087 99 M CB -0.098 32.507 32.600 0.009 0.000 1.406 99 M HN 0.197 nan 8.290 nan 0.000 0.459 100 R N -0.897 119.615 120.500 0.020 0.000 2.469 100 R HA 0.316 4.656 4.340 -0.001 0.000 0.250 100 R C 0.362 176.681 176.300 0.032 0.000 0.909 100 R CA -0.045 56.068 56.100 0.021 0.000 1.050 100 R CB -0.058 30.254 30.300 0.020 0.000 1.256 100 R HN 0.353 nan 8.270 nan 0.000 0.550 101 M N 2.701 122.329 119.600 0.047 0.000 2.327 101 M HA 0.004 4.484 4.480 -0.001 0.000 0.353 101 M C -0.205 176.137 176.300 0.071 0.000 1.539 101 M CA 0.509 55.855 55.300 0.075 0.000 1.039 101 M CB 0.454 33.125 32.600 0.118 0.000 1.967 101 M HN -0.335 nan 8.290 nan 0.000 0.459 102 K N 3.969 124.415 120.400 0.076 0.000 2.258 102 K HA -0.018 4.302 4.320 -0.001 0.000 0.264 102 K C 0.546 177.211 176.600 0.109 0.000 1.007 102 K CA 0.001 56.330 56.287 0.070 0.000 0.941 102 K CB 0.535 33.072 32.500 0.062 0.000 0.966 102 K HN 0.768 nan 8.250 nan 0.000 0.480 103 E N 1.933 122.182 120.200 0.082 0.000 2.077 103 E HA -0.224 4.126 4.350 -0.001 0.000 0.193 103 E C 1.413 178.119 176.600 0.176 0.000 0.989 103 E CA 1.339 57.803 56.400 0.108 0.000 0.800 103 E CB 0.292 30.020 29.700 0.046 0.000 0.746 103 E HN 0.599 nan 8.360 nan 0.000 0.452 104 E N 0.720 120.992 120.200 0.119 0.000 2.106 104 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 104 E C 1.650 178.319 176.600 0.115 0.000 0.984 104 E CA 1.213 57.677 56.400 0.107 0.000 0.806 104 E CB -0.304 29.437 29.700 0.068 0.000 0.750 104 E HN 0.412 nan 8.360 nan 0.000 0.458 105 E N 0.314 120.587 120.200 0.122 0.000 2.110 105 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 105 E C 1.804 178.490 176.600 0.144 0.000 0.988 105 E CA 1.149 57.616 56.400 0.112 0.000 0.804 105 E CB -0.367 29.397 29.700 0.107 0.000 0.745 105 E HN 0.452 nan 8.360 nan 0.000 0.458 106 W N 2.310 123.627 121.300 0.028 0.000 2.354 106 W HA -0.196 4.464 4.660 0.000 0.000 0.315 106 W C 1.205 177.741 176.519 0.029 0.000 1.206 106 W CA 1.510 58.873 57.345 0.030 0.000 1.290 106 W CB -0.263 29.210 29.460 0.022 0.000 1.152 106 W HN 0.039 nan 8.180 nan 0.000 0.489 107 D N -0.230 120.291 120.400 0.201 0.000 2.104 107 D HA -0.211 4.429 4.640 -0.001 0.000 0.194 107 D C 2.160 178.443 176.300 -0.028 0.000 0.994 107 D CA 2.669 56.724 54.000 0.092 0.000 0.830 107 D CB -1.002 39.888 40.800 0.150 0.000 0.959 107 D HN 0.158 nan 8.370 nan 0.000 0.452 108 T N 0.079 114.633 114.554 0.001 0.000 2.746 108 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 108 T C 2.081 176.753 174.700 -0.046 0.000 1.039 108 T CA 1.316 63.410 62.100 -0.009 0.000 1.142 108 T CB -0.313 68.563 68.868 0.014 0.000 0.866 108 T HN -0.078 nan 8.240 nan 0.000 0.444 109 V N 1.907 121.770 119.914 -0.085 0.000 2.358 109 V HA -0.066 4.054 4.120 -0.001 0.000 0.246 109 V C 2.676 178.657 176.094 -0.188 0.000 1.047 109 V CA 1.230 63.469 62.300 -0.100 0.000 1.035 109 V CB -0.500 31.273 31.823 -0.084 0.000 0.658 109 V HN 0.490 nan 8.190 nan 0.000 0.452 110 I N 0.812 121.178 120.570 -0.340 0.000 2.179 110 I HA -0.179 3.990 4.170 -0.001 0.000 0.242 110 I C 2.339 178.360 176.117 -0.160 0.000 1.088 110 I CA 1.590 62.685 61.300 -0.341 0.000 1.357 110 I CB -1.507 36.199 38.000 -0.489 0.000 1.051 110 I HN 0.385 nan 8.210 nan 0.000 0.409 111 N N 0.634 119.272 118.700 -0.103 0.000 2.084 111 N HA -0.130 4.609 4.740 -0.001 0.000 0.190 111 N C 1.870 177.369 175.510 -0.019 0.000 1.030 111 N CA 1.859 54.888 53.050 -0.035 0.000 0.849 111 N CB -0.696 37.785 38.487 -0.009 0.000 1.012 111 N HN 0.328 nan 8.380 nan 0.000 0.423 112 T N 1.778 116.317 114.554 -0.024 0.000 2.701 112 T HA -0.016 4.334 4.350 -0.001 0.000 0.263 112 T C 1.615 176.310 174.700 -0.009 0.000 1.040 112 T CA 0.924 63.020 62.100 -0.006 0.000 1.147 112 T CB -0.130 68.740 68.868 0.004 0.000 0.865 112 T HN 0.307 nan 8.240 nan 0.000 0.426 113 N N 0.483 119.163 118.700 -0.033 0.000 2.290 113 N HA 0.046 4.786 4.740 -0.001 0.000 0.179 113 N C 1.687 177.162 175.510 -0.058 0.000 1.016 113 N CA 0.764 53.785 53.050 -0.048 0.000 0.871 113 N CB -0.024 38.406 38.487 -0.095 0.000 0.987 113 N HN 0.188 nan 8.380 nan 0.000 0.431 114 L N 1.421 122.604 121.223 -0.066 0.000 2.347 114 L HA 0.166 4.505 4.340 -0.001 0.000 0.196 114 L C 2.108 178.990 176.870 0.020 0.000 1.072 114 L CA 1.363 56.175 54.840 -0.048 0.000 0.817 114 L CB -0.610 41.394 42.059 -0.092 0.000 1.029 114 L HN -0.182 nan 8.230 nan 0.000 0.478 115 K N -0.477 119.937 120.400 0.024 0.000 2.152 115 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 115 K C 1.859 178.548 176.600 0.147 0.000 1.048 115 K CA 1.353 57.707 56.287 0.111 0.000 0.933 115 K CB -0.475 32.071 32.500 0.077 0.000 0.721 115 K HN 0.513 nan 8.250 nan 0.000 0.447 116 G N 0.476 109.316 108.800 0.068 0.000 2.418 116 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 116 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 116 G C 1.455 176.377 174.900 0.038 0.000 1.158 116 G CA 0.916 46.041 45.100 0.042 0.000 0.771 116 G HN 0.194 nan 8.290 nan 0.000 0.545 117 V N 0.639 120.582 119.914 0.048 0.000 2.295 117 V HA -0.155 3.965 4.120 -0.001 0.000 0.246 117 V C 2.336 178.470 176.094 0.067 0.000 1.049 117 V CA 1.907 64.231 62.300 0.041 0.000 1.024 117 V CB -0.706 31.137 31.823 0.033 0.000 0.648 117 V HN 0.397 nan 8.190 nan 0.000 0.447 118 F N 0.460 120.398 119.950 -0.020 0.000 2.069 118 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 118 F C 2.022 177.819 175.800 -0.005 0.000 1.113 118 F CA 1.798 59.790 58.000 -0.013 0.000 1.214 118 F CB -0.561 38.431 39.000 -0.014 0.000 0.978 118 F HN 0.051 nan 8.300 nan 0.000 0.474 119 L N 0.290 121.347 121.223 -0.277 0.000 2.017 119 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 119 L C 2.732 179.450 176.870 -0.253 0.000 1.073 119 L CA 1.669 56.292 54.840 -0.362 0.000 0.745 119 L CB -1.583 40.427 42.059 -0.083 0.000 0.894 119 L HN 0.369 nan 8.230 nan 0.000 0.432 120 C N -1.527 117.695 119.300 -0.130 0.000 2.440 120 C HA -0.133 4.327 4.460 -0.001 0.000 0.278 120 C C 2.719 177.658 174.990 -0.084 0.000 1.295 120 C CA 1.216 60.185 59.018 -0.082 0.000 1.738 120 C CB -0.984 26.732 27.740 -0.040 0.000 1.987 120 C HN 0.564 nan 8.230 nan 0.000 0.492 121 T N 0.628 115.123 114.554 -0.100 0.000 2.708 121 T HA -0.224 4.125 4.350 -0.001 0.000 0.266 121 T C 1.900 176.533 174.700 -0.111 0.000 1.037 121 T CA 1.659 63.713 62.100 -0.077 0.000 1.146 121 T CB -0.267 68.572 68.868 -0.049 0.000 0.865 121 T HN 0.618 nan 8.240 nan 0.000 0.435 122 K N 1.060 121.317 120.400 -0.239 0.000 2.063 122 K HA -0.092 4.228 4.320 -0.001 0.000 0.208 122 K C 2.462 178.985 176.600 -0.129 0.000 1.048 122 K CA 1.381 57.517 56.287 -0.252 0.000 0.928 122 K CB -0.332 31.851 32.500 -0.527 0.000 0.713 122 K HN 0.287 nan 8.250 nan 0.000 0.442 123 A N 0.728 123.485 122.820 -0.105 0.000 1.930 123 A HA -0.098 4.221 4.320 -0.001 0.000 0.217 123 A C 2.157 179.815 177.584 0.124 0.000 1.175 123 A CA 1.682 53.719 52.037 -0.000 0.000 0.627 123 A CB -0.611 18.381 19.000 -0.013 0.000 0.815 123 A HN 0.326 nan 8.150 nan 0.000 0.443 124 V N -3.320 116.648 119.914 0.089 0.000 3.129 124 V HA -0.020 4.100 4.120 -0.001 0.000 0.259 124 V C 1.976 178.181 176.094 0.186 0.000 1.116 124 V CA 1.841 64.242 62.300 0.169 0.000 1.127 124 V CB -0.605 31.259 31.823 0.067 0.000 0.742 124 V HN 0.303 nan 8.190 nan 0.000 0.474 125 S N 2.079 117.826 115.700 0.077 0.000 2.353 125 S HA -0.235 4.235 4.470 -0.001 0.000 0.222 125 S C 2.071 176.674 174.600 0.005 0.000 1.035 125 S CA 2.456 60.672 58.200 0.027 0.000 1.025 125 S CB -0.408 62.781 63.200 -0.018 0.000 0.902 125 S HN 0.912 nan 8.310 nan 0.000 0.440 126 R N 0.300 120.762 120.500 -0.064 0.000 2.096 126 R HA -0.049 4.291 4.340 -0.001 0.000 0.235 126 R C 1.790 177.962 176.300 -0.213 0.000 1.127 126 R CA 1.744 57.729 56.100 -0.192 0.000 0.968 126 R CB -0.894 29.206 30.300 -0.334 0.000 0.861 126 R HN 0.350 nan 8.270 nan 0.000 0.440 127 F N 1.225 121.165 119.950 -0.018 0.000 2.146 127 F HA 0.030 4.556 4.527 -0.001 0.000 0.298 127 F C 2.589 178.384 175.800 -0.009 0.000 1.096 127 F CA 1.337 59.332 58.000 -0.008 0.000 1.275 127 F CB -0.209 38.794 39.000 0.004 0.000 1.008 127 F HN -0.097 nan 8.300 nan 0.000 0.480 128 M N -0.884 118.827 119.600 0.184 0.000 2.156 128 M HA -0.192 4.287 4.480 -0.001 0.000 0.264 128 M C 2.239 178.552 176.300 0.021 0.000 1.067 128 M CA 1.553 56.917 55.300 0.107 0.000 1.131 128 M CB -0.451 32.211 32.600 0.104 0.000 1.368 128 M HN 0.170 nan 8.290 nan 0.000 0.416 129 M N -0.681 118.919 119.600 0.000 0.000 2.117 129 M HA -0.207 4.273 4.480 -0.001 0.000 0.262 129 M C 2.338 178.603 176.300 -0.058 0.000 1.065 129 M CA 1.628 56.908 55.300 -0.033 0.000 1.114 129 M CB -0.608 31.969 32.600 -0.039 0.000 1.361 129 M HN 0.243 nan 8.290 nan 0.000 0.408 130 R N 1.109 121.570 120.500 -0.065 0.000 2.073 130 R HA -0.199 4.140 4.340 -0.001 0.000 0.234 130 R C 2.243 178.487 176.300 -0.093 0.000 1.134 130 R CA 2.035 58.090 56.100 -0.075 0.000 0.952 130 R CB -0.276 29.976 30.300 -0.080 0.000 0.850 130 R HN 0.586 nan 8.270 nan 0.000 0.433 131 Q N 0.112 119.842 119.800 -0.117 0.000 2.369 131 Q HA -0.067 4.273 4.340 -0.001 0.000 0.206 131 Q C 0.110 175.835 176.000 -0.457 0.000 0.963 131 Q CA 0.656 56.302 55.803 -0.262 0.000 0.894 131 Q CB 0.109 28.691 28.738 -0.260 0.000 0.965 131 Q HN 0.240 nan 8.270 nan 0.000 0.475 132 R N 0.951 121.284 120.500 -0.278 0.000 3.532 132 R HA -0.153 4.186 4.340 -0.001 0.000 0.284 132 R C -1.219 174.986 176.300 -0.159 0.000 1.140 132 R CA 1.079 57.068 56.100 -0.186 0.000 0.768 132 R CB -2.165 28.056 30.300 -0.132 0.000 1.252 132 R HN 0.836 nan 8.270 nan 0.000 0.454 133 H N -3.245 115.835 119.070 0.017 0.000 3.024 133 H HA 0.767 5.322 4.556 -0.001 0.000 0.324 133 H C -0.124 175.214 175.328 0.016 0.000 1.347 133 H CA -0.648 55.408 56.048 0.013 0.000 1.182 133 H CB 1.283 31.052 29.762 0.012 0.000 1.889 133 H HN 0.257 nan 8.280 nan 0.000 0.528 134 G N 0.438 109.358 108.800 0.199 0.000 2.355 134 G HA2 0.505 4.464 3.960 -0.001 0.000 0.296 134 G HA3 0.505 4.464 3.960 -0.001 0.000 0.296 134 G C -1.857 173.069 174.900 0.044 0.000 1.507 134 G CA -1.269 43.899 45.100 0.113 0.000 0.823 134 G HN 0.550 nan 8.290 nan 0.000 0.569 135 R N 0.084 120.597 120.500 0.021 0.000 2.532 135 R HA 0.548 4.888 4.340 -0.001 0.000 0.297 135 R C -0.932 175.368 176.300 -0.001 0.000 0.984 135 R CA -0.688 55.412 56.100 0.000 0.000 0.884 135 R CB 1.798 32.096 30.300 -0.002 0.000 1.182 135 R HN 0.522 nan 8.270 nan 0.000 0.442 136 I N 2.566 123.125 120.570 -0.019 0.000 2.406 136 I HA 0.372 4.542 4.170 -0.001 0.000 0.290 136 I C -0.076 176.017 176.117 -0.040 0.000 0.999 136 I CA -1.202 60.086 61.300 -0.020 0.000 1.124 136 I CB 2.274 40.260 38.000 -0.022 0.000 1.289 136 I HN 0.175 nan 8.210 nan 0.000 0.441 137 V N 6.442 126.349 119.914 -0.013 0.000 2.531 137 V HA 0.550 4.670 4.120 -0.001 0.000 0.301 137 V C -1.021 175.076 176.094 0.005 0.000 1.034 137 V CA -0.345 61.949 62.300 -0.010 0.000 0.865 137 V CB 1.831 33.692 31.823 0.063 0.000 0.995 137 V HN 0.681 nan 8.190 nan 0.000 0.424 138 N N 6.674 125.367 118.700 -0.012 0.000 2.421 138 N HA 0.507 5.246 4.740 -0.001 0.000 0.285 138 N C -0.730 174.788 175.510 0.014 0.000 1.027 138 N CA -0.456 52.591 53.050 -0.004 0.000 0.918 138 N CB 1.897 40.371 38.487 -0.022 0.000 1.152 138 N HN 0.602 nan 8.380 nan 0.000 0.485 139 I N 2.020 122.603 120.570 0.023 0.000 2.301 139 I HA 0.264 4.434 4.170 -0.001 0.000 0.292 139 I C 1.082 177.204 176.117 0.008 0.000 1.046 139 I CA -0.455 60.865 61.300 0.035 0.000 1.282 139 I CB -0.184 37.847 38.000 0.051 0.000 1.409 139 I HN 0.464 nan 8.210 nan 0.000 0.484 140 A N 5.216 128.036 122.820 0.000 0.000 3.774 140 A HA 0.813 5.133 4.320 -0.001 0.000 0.171 140 A C 0.243 177.810 177.584 -0.029 0.000 1.655 140 A CA -0.215 51.795 52.037 -0.044 0.000 1.543 140 A CB 0.776 19.749 19.000 -0.044 0.000 1.659 140 A HN 0.594 nan 8.150 nan 0.000 0.636 141 S N -3.293 112.387 115.700 -0.034 0.000 2.580 141 S HA 0.295 4.765 4.470 -0.001 0.000 0.281 141 S C 0.121 174.722 174.600 0.002 0.000 1.129 141 S CA 0.072 58.284 58.200 0.020 0.000 0.862 141 S CB 1.078 64.334 63.200 0.093 0.000 1.090 141 S HN 1.054 nan 8.310 nan 0.000 0.451 142 V N 4.029 123.942 119.914 -0.001 0.000 2.594 142 V HA -0.065 4.055 4.120 -0.001 0.000 0.253 142 V C 2.244 178.329 176.094 -0.014 0.000 1.069 142 V CA 2.307 64.589 62.300 -0.030 0.000 1.082 142 V CB -0.205 31.567 31.823 -0.086 0.000 0.680 142 V HN 0.744 nan 8.190 nan 0.000 0.469 143 V N 0.555 120.484 119.914 0.026 0.000 2.594 143 V HA -0.184 3.935 4.120 -0.001 0.000 0.253 143 V C 2.490 178.610 176.094 0.043 0.000 1.069 143 V CA 2.012 64.355 62.300 0.072 0.000 1.082 143 V CB -0.855 31.082 31.823 0.189 0.000 0.680 143 V HN 0.647 nan 8.190 nan 0.000 0.469 144 G N -0.887 107.912 108.800 -0.003 0.000 2.470 144 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.220 144 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.220 144 G C 1.487 176.379 174.900 -0.012 0.000 1.121 144 G CA 1.219 46.300 45.100 -0.032 0.000 0.766 144 G HN 0.463 nan 8.290 nan 0.000 0.553 145 V N 0.860 120.771 119.914 -0.006 0.000 2.599 145 V HA -0.018 4.102 4.120 -0.001 0.000 0.245 145 V C 2.884 178.982 176.094 0.007 0.000 1.046 145 V CA 2.143 64.442 62.300 -0.002 0.000 1.065 145 V CB -0.052 31.767 31.823 -0.006 0.000 0.703 145 V HN 0.575 nan 8.190 nan 0.000 0.464 146 T N -3.090 111.472 114.554 0.013 0.000 2.990 146 T HA 0.490 4.840 4.350 -0.001 0.000 0.250 146 T C 1.093 175.815 174.700 0.036 0.000 1.041 146 T CA 0.586 62.698 62.100 0.021 0.000 1.010 146 T CB 0.674 69.552 68.868 0.017 0.000 1.003 146 T HN 1.105 nan 8.240 nan 0.000 0.499 147 G N 1.082 109.910 108.800 0.046 0.000 2.814 147 G HA2 0.082 4.042 3.960 -0.001 0.000 0.677 147 G HA3 0.082 4.042 3.960 -0.001 0.000 0.677 147 G C -0.884 174.066 174.900 0.082 0.000 1.429 147 G CA -0.405 44.734 45.100 0.064 0.000 0.868 147 G HN 0.814 nan 8.290 nan 0.000 0.553 148 N N 0.186 118.944 118.700 0.097 0.000 2.777 148 N HA 0.507 5.246 4.740 -0.001 0.000 0.260 148 N C -1.300 174.270 175.510 0.101 0.000 1.113 148 N CA -0.745 52.372 53.050 0.111 0.000 0.996 148 N CB 1.748 40.324 38.487 0.148 0.000 1.584 148 N HN 0.168 nan 8.380 nan 0.000 0.573 149 P HA -0.065 nan 4.420 nan 0.000 0.218 149 P C 1.017 178.358 177.300 0.069 0.000 1.152 149 P CA 1.406 64.548 63.100 0.070 0.000 0.857 149 P CB 0.169 31.904 31.700 0.057 0.000 0.787 150 G N -1.529 107.311 108.800 0.067 0.000 2.985 150 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.209 150 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.209 150 G C 0.702 175.645 174.900 0.072 0.000 1.165 150 G CA 0.064 45.198 45.100 0.055 0.000 0.776 150 G HN 0.342 nan 8.290 nan 0.000 0.541 151 Q N -0.323 119.539 119.800 0.104 0.000 2.227 151 Q HA 0.398 4.738 4.340 -0.001 0.000 0.332 151 Q C 1.522 177.626 176.000 0.173 0.000 0.878 151 Q CA -0.108 55.778 55.803 0.139 0.000 1.120 151 Q CB 1.261 30.098 28.738 0.165 0.000 1.315 151 Q HN 0.241 nan 8.270 nan 0.000 0.414 152 A N 1.921 124.848 122.820 0.178 0.000 1.903 152 A HA -0.310 4.009 4.320 -0.001 0.000 0.219 152 A C 1.923 179.665 177.584 0.263 0.000 1.191 152 A CA 2.473 54.650 52.037 0.233 0.000 0.638 152 A CB -0.456 18.703 19.000 0.265 0.000 0.823 152 A HN 0.617 nan 8.150 nan 0.000 0.451 153 N N -1.384 117.448 118.700 0.220 0.000 2.084 153 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 153 N C 1.653 177.081 175.510 -0.136 0.000 1.030 153 N CA 2.033 55.014 53.050 -0.115 0.000 0.849 153 N CB -0.958 37.480 38.487 -0.081 0.000 1.012 153 N HN 0.556 nan 8.380 nan 0.000 0.423 154 Y N 1.206 121.452 120.300 -0.090 0.000 2.200 154 Y HA 0.002 4.552 4.550 -0.001 0.000 0.290 154 Y C 2.336 178.207 175.900 -0.047 0.000 1.137 154 Y CA 0.967 59.025 58.100 -0.071 0.000 1.163 154 Y CB -0.235 38.213 38.460 -0.019 0.000 0.988 154 Y HN -0.079 nan 8.280 nan 0.000 0.518 155 V N 0.161 120.115 119.914 0.066 0.000 2.295 155 V HA -0.331 3.789 4.120 -0.001 0.000 0.246 155 V C 2.642 178.704 176.094 -0.052 0.000 1.049 155 V CA 1.824 64.129 62.300 0.009 0.000 1.024 155 V CB -1.533 30.343 31.823 0.087 0.000 0.648 155 V HN 0.532 nan 8.190 nan 0.000 0.447 156 A N -0.034 122.770 122.820 -0.027 0.000 1.908 156 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 156 A C 2.419 179.924 177.584 -0.132 0.000 1.181 156 A CA 2.309 54.326 52.037 -0.034 0.000 0.627 156 A CB -0.823 18.204 19.000 0.045 0.000 0.818 156 A HN 0.584 nan 8.150 nan 0.000 0.445 157 A N -0.602 122.078 122.820 -0.233 0.000 1.877 157 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 157 A C 2.069 179.518 177.584 -0.226 0.000 1.186 157 A CA 1.827 53.714 52.037 -0.249 0.000 0.620 157 A CB -0.305 18.520 19.000 -0.293 0.000 0.822 157 A HN 0.332 nan 8.150 nan 0.000 0.443 158 K N -0.034 120.186 120.400 -0.299 0.000 2.155 158 K HA 0.133 4.453 4.320 -0.001 0.000 0.203 158 K C 2.177 178.691 176.600 -0.145 0.000 1.052 158 K CA 1.182 57.309 56.287 -0.265 0.000 0.948 158 K CB -0.902 31.367 32.500 -0.385 0.000 0.728 158 K HN 0.431 nan 8.250 nan 0.000 0.448 159 A N 1.105 123.858 122.820 -0.111 0.000 1.902 159 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 159 A C 2.466 180.018 177.584 -0.053 0.000 1.181 159 A CA 2.040 54.041 52.037 -0.060 0.000 0.623 159 A CB -1.117 17.864 19.000 -0.032 0.000 0.818 159 A HN 0.351 nan 8.150 nan 0.000 0.443 160 G N -0.504 108.258 108.800 -0.063 0.000 2.418 160 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.217 160 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.217 160 G C 1.510 176.380 174.900 -0.050 0.000 1.158 160 G CA 1.244 46.312 45.100 -0.052 0.000 0.771 160 G HN 0.318 nan 8.290 nan 0.000 0.545 161 V N 1.149 121.023 119.914 -0.067 0.000 2.332 161 V HA -0.179 3.941 4.120 -0.001 0.000 0.248 161 V C 2.789 178.857 176.094 -0.043 0.000 1.055 161 V CA 1.620 63.888 62.300 -0.052 0.000 1.038 161 V CB -0.368 31.413 31.823 -0.070 0.000 0.651 161 V HN 0.408 nan 8.190 nan 0.000 0.450 162 I N 0.572 121.113 120.570 -0.048 0.000 2.286 162 I HA -0.161 4.009 4.170 -0.001 0.000 0.248 162 I C 2.535 178.631 176.117 -0.034 0.000 1.115 162 I CA 1.661 62.936 61.300 -0.040 0.000 1.392 162 I CB -0.810 37.168 38.000 -0.037 0.000 1.065 162 I HN 0.407 nan 8.210 nan 0.000 0.418 163 G N 0.778 109.560 108.800 -0.030 0.000 2.402 163 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 163 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 163 G C 1.611 176.500 174.900 -0.020 0.000 1.162 163 G CA 0.299 45.385 45.100 -0.024 0.000 0.777 163 G HN 0.221 nan 8.290 nan 0.000 0.539 164 L N 1.251 122.465 121.223 -0.016 0.000 2.083 164 L HA -0.004 4.335 4.340 -0.001 0.000 0.209 164 L C 2.868 179.735 176.870 -0.004 0.000 1.083 164 L CA 2.331 57.172 54.840 0.001 0.000 0.752 164 L CB -1.049 41.021 42.059 0.017 0.000 0.899 164 L HN 0.178 nan 8.230 nan 0.000 0.433 165 T N -0.391 114.149 114.554 -0.023 0.000 2.699 165 T HA -0.239 4.111 4.350 -0.001 0.000 0.268 165 T C 1.883 176.555 174.700 -0.046 0.000 1.036 165 T CA 1.941 64.016 62.100 -0.042 0.000 1.147 165 T CB -0.135 68.697 68.868 -0.061 0.000 0.862 165 T HN 0.385 nan 8.240 nan 0.000 0.446 166 K N 0.272 120.648 120.400 -0.040 0.000 2.062 166 K HA -0.001 4.319 4.320 -0.001 0.000 0.205 166 K C 2.675 179.257 176.600 -0.030 0.000 1.051 166 K CA 1.231 57.494 56.287 -0.041 0.000 0.941 166 K CB -0.283 32.196 32.500 -0.035 0.000 0.719 166 K HN 0.180 nan 8.250 nan 0.000 0.440 167 T N 0.933 115.477 114.554 -0.017 0.000 2.684 167 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 167 T C 2.056 176.753 174.700 -0.004 0.000 1.036 167 T CA 1.733 63.829 62.100 -0.006 0.000 1.148 167 T CB -0.207 68.665 68.868 0.006 0.000 0.863 167 T HN 0.145 nan 8.240 nan 0.000 0.436 168 S N 1.391 117.089 115.700 -0.003 0.000 2.356 168 S HA -0.050 4.419 4.470 -0.001 0.000 0.223 168 S C 2.603 177.189 174.600 -0.022 0.000 1.032 168 S CA 0.970 59.167 58.200 -0.005 0.000 1.005 168 S CB -0.668 62.529 63.200 -0.005 0.000 0.867 168 S HN 0.594 nan 8.310 nan 0.000 0.449 169 A N 1.832 124.628 122.820 -0.039 0.000 1.892 169 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 169 A C 2.079 179.638 177.584 -0.042 0.000 1.188 169 A CA 1.821 53.826 52.037 -0.053 0.000 0.631 169 A CB -0.491 18.464 19.000 -0.075 0.000 0.822 169 A HN 0.475 nan 8.150 nan 0.000 0.447 170 K N -0.757 119.623 120.400 -0.034 0.000 2.103 170 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 170 K C 1.967 178.557 176.600 -0.018 0.000 1.052 170 K CA 1.354 57.624 56.287 -0.027 0.000 0.945 170 K CB -0.123 32.364 32.500 -0.023 0.000 0.722 170 K HN 0.595 nan 8.250 nan 0.000 0.443 171 E N 0.147 120.339 120.200 -0.012 0.000 2.208 171 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 171 E C 1.142 177.737 176.600 -0.008 0.000 0.988 171 E CA 0.637 57.033 56.400 -0.006 0.000 0.828 171 E CB 0.269 29.971 29.700 0.003 0.000 0.763 171 E HN 0.068 nan 8.360 nan 0.000 0.478 172 L N -0.456 120.760 121.223 -0.011 0.000 2.616 172 L HA 0.223 4.562 4.340 -0.001 0.000 0.229 172 L C 1.940 178.804 176.870 -0.009 0.000 1.110 172 L CA 0.378 55.212 54.840 -0.010 0.000 0.884 172 L CB -0.460 41.594 42.059 -0.008 0.000 1.115 172 L HN -0.039 nan 8.230 nan 0.000 0.481 173 A N 0.044 122.855 122.820 -0.015 0.000 1.948 173 A HA -0.230 4.089 4.320 -0.001 0.000 0.220 173 A C 2.256 179.839 177.584 -0.001 0.000 1.177 173 A CA 2.099 54.128 52.037 -0.013 0.000 0.636 173 A CB -0.648 18.339 19.000 -0.022 0.000 0.815 173 A HN 0.508 nan 8.150 nan 0.000 0.449 174 S N -1.577 114.122 115.700 -0.002 0.000 2.650 174 S HA 0.113 4.583 4.470 -0.001 0.000 0.219 174 S C 1.004 175.603 174.600 -0.001 0.000 0.960 174 S CA -0.001 58.200 58.200 0.001 0.000 0.925 174 S CB 0.006 63.206 63.200 -0.001 0.000 0.775 174 S HN 0.456 nan 8.310 nan 0.000 0.525 175 R N 1.398 121.897 120.500 -0.002 0.000 2.577 175 R HA 0.283 4.623 4.340 -0.001 0.000 0.344 175 R C -0.443 175.863 176.300 0.009 0.000 1.037 175 R CA -0.096 56.001 56.100 -0.006 0.000 1.102 175 R CB -1.406 28.884 30.300 -0.015 0.000 1.313 175 R HN 0.612 nan 8.270 nan 0.000 0.561 176 N N 0.859 119.572 118.700 0.021 0.000 2.738 176 N HA -0.197 4.543 4.740 -0.001 0.000 0.249 176 N C -0.917 174.624 175.510 0.051 0.000 1.047 176 N CA 0.415 53.490 53.050 0.042 0.000 0.707 176 N CB -1.275 37.248 38.487 0.060 0.000 0.937 176 N HN 0.290 nan 8.380 nan 0.000 0.545 177 I N 0.373 120.960 120.570 0.029 0.000 2.378 177 I HA 0.302 4.472 4.170 -0.001 0.000 0.291 177 I C 0.786 176.901 176.117 -0.004 0.000 0.992 177 I CA -0.693 60.621 61.300 0.024 0.000 1.154 177 I CB 1.548 39.560 38.000 0.020 0.000 1.315 177 I HN 0.116 nan 8.210 nan 0.000 0.448 178 T N 3.289 117.832 114.554 -0.017 0.000 2.902 178 T HA 0.765 5.114 4.350 -0.001 0.000 0.283 178 T C -0.529 174.124 174.700 -0.078 0.000 1.009 178 T CA -0.686 61.380 62.100 -0.056 0.000 1.051 178 T CB 1.779 70.606 68.868 -0.068 0.000 0.999 178 T HN 0.240 nan 8.240 nan 0.000 0.474 179 V N 3.622 123.468 119.914 -0.113 0.000 2.569 179 V HA 0.580 4.700 4.120 -0.001 0.000 0.301 179 V C -0.730 175.240 176.094 -0.208 0.000 1.044 179 V CA -0.896 61.328 62.300 -0.127 0.000 0.874 179 V CB 1.510 33.285 31.823 -0.081 0.000 1.002 179 V HN 0.989 nan 8.190 nan 0.000 0.424 180 N N 2.011 120.538 118.700 -0.288 0.000 2.647 180 N HA 0.855 5.595 4.740 -0.001 0.000 0.266 180 N C -0.890 174.438 175.510 -0.303 0.000 1.373 180 N CA -0.461 52.320 53.050 -0.449 0.000 0.807 180 N CB 2.793 40.634 38.487 -1.076 0.000 1.513 180 N HN 0.786 nan 8.380 nan 0.000 0.505 181 A N 0.712 123.389 122.820 -0.238 0.000 2.386 181 A HA 0.769 5.088 4.320 -0.001 0.000 0.311 181 A C -0.876 176.742 177.584 0.056 0.000 1.068 181 A CA -0.499 51.498 52.037 -0.066 0.000 0.743 181 A CB 0.777 19.750 19.000 -0.046 0.000 1.258 181 A HN 0.565 nan 8.150 nan 0.000 0.429 182 I N 1.538 122.177 120.570 0.114 0.000 2.378 182 I HA 0.527 4.697 4.170 -0.001 0.000 0.291 182 I C 0.472 176.640 176.117 0.085 0.000 0.992 182 I CA -0.163 61.233 61.300 0.159 0.000 1.154 182 I CB 2.077 40.191 38.000 0.190 0.000 1.315 182 I HN 0.697 nan 8.210 nan 0.000 0.448 183 A N 8.432 131.295 122.820 0.070 0.000 2.394 183 A HA 0.687 5.007 4.320 -0.001 0.000 0.333 183 A C -2.600 175.004 177.584 0.034 0.000 1.397 183 A CA -1.576 50.483 52.037 0.038 0.000 0.884 183 A CB -0.212 18.799 19.000 0.018 0.000 1.147 183 A HN 0.317 nan 8.150 nan 0.000 0.505 184 P HA 0.266 nan 4.420 nan 0.000 0.272 184 P C 0.890 178.196 177.300 0.009 0.000 1.223 184 P CA 0.271 63.397 63.100 0.045 0.000 0.784 184 P CB 1.246 32.991 31.700 0.076 0.000 0.923 185 G N 1.132 109.918 108.800 -0.023 0.000 3.137 185 G HA2 0.275 4.235 3.960 -0.001 0.000 0.163 185 G HA3 0.275 4.235 3.960 -0.001 0.000 0.163 185 G C -0.899 173.977 174.900 -0.040 0.000 1.602 185 G CA -0.203 44.799 45.100 -0.164 0.000 1.067 185 G HN 0.320 nan 8.290 nan 0.000 0.568 186 F N 1.336 121.373 119.950 0.145 0.000 2.368 186 F HA 0.463 4.989 4.527 -0.001 0.000 0.362 186 F C 0.065 175.968 175.800 0.171 0.000 1.137 186 F CA -1.405 56.692 58.000 0.162 0.000 1.161 186 F CB 0.791 39.983 39.000 0.321 0.000 1.265 186 F HN -0.132 nan 8.300 nan 0.000 0.530 187 I N 2.779 123.495 120.570 0.244 0.000 2.377 187 I HA 0.304 4.474 4.170 -0.001 0.000 0.293 187 I C 1.304 177.448 176.117 0.044 0.000 0.987 187 I CA -0.629 60.758 61.300 0.146 0.000 1.185 187 I CB 1.140 39.202 38.000 0.105 0.000 1.341 187 I HN 0.598 nan 8.210 nan 0.000 0.455 188 A N 4.994 127.841 122.820 0.045 0.000 1.927 188 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 188 A C 2.161 179.714 177.584 -0.052 0.000 1.185 188 A CA 2.811 54.828 52.037 -0.033 0.000 0.639 188 A CB -0.954 18.067 19.000 0.035 0.000 0.820 188 A HN 0.845 nan 8.150 nan 0.000 0.451 189 T N -2.024 112.523 114.554 -0.012 0.000 2.746 189 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 189 T C 1.294 175.976 174.700 -0.030 0.000 1.039 189 T CA 1.468 63.559 62.100 -0.015 0.000 1.142 189 T CB -0.598 68.274 68.868 0.006 0.000 0.866 189 T HN 0.411 nan 8.240 nan 0.000 0.444 190 D N 1.363 121.749 120.400 -0.023 0.000 2.351 190 D HA 0.018 4.657 4.640 -0.001 0.000 0.216 190 D C 1.171 177.416 176.300 -0.091 0.000 0.968 190 D CA 0.812 54.791 54.000 -0.035 0.000 0.899 190 D CB -0.245 40.557 40.800 0.003 0.000 0.907 190 D HN 0.521 nan 8.370 nan 0.000 0.514 191 M N -0.215 119.304 119.600 -0.135 0.000 2.756 191 M HA 0.095 4.575 4.480 -0.001 0.000 0.320 191 M C 1.045 177.247 176.300 -0.163 0.000 1.245 191 M CA -0.094 55.081 55.300 -0.207 0.000 0.972 191 M CB 0.741 33.117 32.600 -0.374 0.000 1.327 191 M HN -0.233 nan 8.290 nan 0.000 0.505 192 T N -0.887 113.602 114.554 -0.108 0.000 2.809 192 T HA -0.107 4.243 4.350 -0.001 0.000 0.260 192 T C 1.296 175.947 174.700 -0.081 0.000 1.039 192 T CA 1.225 63.276 62.100 -0.081 0.000 1.141 192 T CB -0.098 68.737 68.868 -0.055 0.000 0.869 192 T HN 0.398 nan 8.240 nan 0.000 0.437 193 D N 1.456 121.806 120.400 -0.083 0.000 2.472 193 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 193 D C 0.397 176.640 176.300 -0.096 0.000 1.023 193 D CA 1.120 55.069 54.000 -0.085 0.000 0.869 193 D CB -0.560 40.181 40.800 -0.098 0.000 0.997 193 D HN 0.163 nan 8.370 nan 0.000 0.463 194 V N 2.266 122.102 119.914 -0.130 0.000 2.390 194 V HA -0.023 4.097 4.120 -0.001 0.000 0.260 194 V C 1.188 177.211 176.094 -0.120 0.000 1.043 194 V CA -0.056 62.159 62.300 -0.141 0.000 1.047 194 V CB 1.033 32.729 31.823 -0.212 0.000 1.066 194 V HN 0.309 nan 8.190 nan 0.000 0.481 195 L N 2.618 123.791 121.223 -0.084 0.000 2.590 195 L HA 0.284 4.624 4.340 -0.001 0.000 0.227 195 L C 0.983 177.822 176.870 -0.051 0.000 1.099 195 L CA 0.777 55.579 54.840 -0.064 0.000 0.872 195 L CB 0.051 42.082 42.059 -0.047 0.000 1.088 195 L HN 0.660 nan 8.230 nan 0.000 0.479 196 D N 1.124 121.491 120.400 -0.055 0.000 2.348 196 D HA -0.034 4.605 4.640 -0.001 0.000 0.259 196 D C 1.298 177.582 176.300 -0.027 0.000 1.296 196 D CA 0.297 54.274 54.000 -0.037 0.000 0.931 196 D CB 0.821 41.598 40.800 -0.039 0.000 1.067 196 D HN 0.214 nan 8.370 nan 0.000 0.503 197 E N 2.627 122.820 120.200 -0.012 0.000 2.136 197 E HA -0.328 4.022 4.350 -0.001 0.000 0.208 197 E C 1.046 177.654 176.600 0.014 0.000 1.035 197 E CA 1.852 58.256 56.400 0.007 0.000 0.838 197 E CB 0.107 29.812 29.700 0.008 0.000 0.748 197 E HN 0.563 nan 8.360 nan 0.000 0.459 198 N N -0.029 118.674 118.700 0.004 0.000 2.270 198 N HA -0.056 4.684 4.740 -0.001 0.000 0.181 198 N C 1.807 177.320 175.510 0.006 0.000 1.016 198 N CA 0.817 53.871 53.050 0.007 0.000 0.870 198 N CB -0.051 38.437 38.487 0.002 0.000 0.979 198 N HN 0.176 nan 8.380 nan 0.000 0.431 199 I N 0.925 121.489 120.570 -0.011 0.000 2.202 199 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 199 I C 1.982 178.088 176.117 -0.018 0.000 1.091 199 I CA 1.053 62.336 61.300 -0.028 0.000 1.368 199 I CB -0.202 37.763 38.000 -0.060 0.000 1.058 199 I HN 0.048 nan 8.210 nan 0.000 0.410 200 K N 1.101 121.497 120.400 -0.007 0.000 2.059 200 K HA -0.252 4.068 4.320 -0.001 0.000 0.212 200 K C 2.253 178.983 176.600 0.216 0.000 1.050 200 K CA 1.913 58.261 56.287 0.101 0.000 0.927 200 K CB -0.393 32.165 32.500 0.096 0.000 0.714 200 K HN 0.359 nan 8.250 nan 0.000 0.447 201 A N 1.414 124.299 122.820 0.107 0.000 1.908 201 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 201 A C 1.973 179.591 177.584 0.057 0.000 1.181 201 A CA 1.615 53.693 52.037 0.069 0.000 0.627 201 A CB -0.335 18.688 19.000 0.038 0.000 0.818 201 A HN 0.196 nan 8.150 nan 0.000 0.445 202 E N -0.257 119.975 120.200 0.053 0.000 2.047 202 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 202 E C 2.066 178.719 176.600 0.088 0.000 0.987 202 E CA 1.348 57.779 56.400 0.052 0.000 0.799 202 E CB -0.476 29.246 29.700 0.037 0.000 0.752 202 E HN 0.742 nan 8.360 nan 0.000 0.449 203 M N -0.035 119.630 119.600 0.108 0.000 2.279 203 M HA -0.163 4.316 4.480 -0.001 0.000 0.264 203 M C 2.142 178.602 176.300 0.267 0.000 1.062 203 M CA 0.803 56.224 55.300 0.202 0.000 1.099 203 M CB -0.145 32.446 32.600 -0.015 0.000 1.394 203 M HN 0.036 nan 8.290 nan 0.000 0.426 204 L N 0.356 121.630 121.223 0.084 0.000 2.131 204 L HA -0.075 4.265 4.340 -0.001 0.000 0.206 204 L C 2.190 179.027 176.870 -0.055 0.000 1.087 204 L CA 1.744 56.499 54.840 -0.141 0.000 0.767 204 L CB -0.458 41.444 42.059 -0.262 0.000 0.917 204 L HN 0.128 nan 8.230 nan 0.000 0.441 205 K N -0.955 119.444 120.400 -0.000 0.000 2.211 205 K HA -0.152 4.168 4.320 -0.001 0.000 0.204 205 K C 1.671 178.285 176.600 0.024 0.000 1.047 205 K CA 0.882 57.173 56.287 0.007 0.000 0.935 205 K CB -0.201 32.311 32.500 0.020 0.000 0.728 205 K HN 0.179 nan 8.250 nan 0.000 0.452 206 L N 0.638 121.899 121.223 0.064 0.000 2.551 206 L HA 0.039 4.378 4.340 -0.001 0.000 0.228 206 L C 0.653 177.545 176.870 0.037 0.000 1.153 206 L CA 1.047 55.930 54.840 0.071 0.000 0.851 206 L CB -0.190 41.955 42.059 0.142 0.000 0.959 206 L HN 0.052 nan 8.230 nan 0.000 0.451 207 I N -0.184 120.395 120.570 0.016 0.000 2.354 207 I HA 0.188 4.358 4.170 -0.001 0.000 0.286 207 I C -1.338 174.759 176.117 -0.033 0.000 1.007 207 I CA -1.587 59.704 61.300 -0.015 0.000 1.167 207 I CB 1.562 39.545 38.000 -0.029 0.000 1.320 207 I HN -0.131 nan 8.210 nan 0.000 0.458 208 P HA -0.200 nan 4.420 nan 0.000 0.216 208 P C 1.502 178.782 177.300 -0.034 0.000 1.150 208 P CA 1.067 64.151 63.100 -0.026 0.000 0.837 208 P CB 0.293 31.981 31.700 -0.021 0.000 0.786 209 A N 0.167 122.965 122.820 -0.037 0.000 2.125 209 A HA 0.151 4.471 4.320 -0.001 0.000 0.219 209 A C 1.495 179.043 177.584 -0.059 0.000 1.156 209 A CA 1.366 53.378 52.037 -0.040 0.000 0.671 209 A CB -1.440 17.540 19.000 -0.033 0.000 0.794 209 A HN 0.212 nan 8.150 nan 0.000 0.459 210 A N -1.788 120.983 122.820 -0.081 0.000 2.872 210 A HA -0.163 4.157 4.320 -0.001 0.000 0.273 210 A C 0.261 177.745 177.584 -0.167 0.000 1.442 210 A CA 1.546 53.515 52.037 -0.112 0.000 0.801 210 A CB -2.440 16.515 19.000 -0.075 0.000 1.031 210 A HN 1.731 nan 8.150 nan 0.000 0.582 211 Q N -2.013 117.665 119.800 -0.204 0.000 2.527 211 Q HA 0.743 5.082 4.340 -0.001 0.000 0.280 211 Q C -0.613 175.252 176.000 -0.226 0.000 0.977 211 Q CA -1.088 54.571 55.803 -0.239 0.000 0.837 211 Q CB 0.853 29.539 28.738 -0.087 0.000 1.454 211 Q HN 0.507 nan 8.270 nan 0.000 0.387 212 F N 0.763 120.750 119.950 0.061 0.000 2.410 212 F HA 0.552 5.079 4.527 -0.001 0.000 0.334 212 F C 1.437 177.272 175.800 0.060 0.000 1.134 212 F CA 0.542 58.592 58.000 0.085 0.000 1.227 212 F CB 0.861 39.910 39.000 0.082 0.000 1.194 212 F HN 0.769 nan 8.300 nan 0.000 0.571 213 G N 0.666 109.632 108.800 0.276 0.000 2.621 213 G HA2 0.451 4.411 3.960 -0.001 0.000 0.271 213 G HA3 0.451 4.411 3.960 -0.001 0.000 0.271 213 G C -1.066 173.913 174.900 0.131 0.000 1.236 213 G CA -0.598 44.593 45.100 0.152 0.000 0.958 213 G HN 0.722 nan 8.290 nan 0.000 0.512 214 E N -1.591 118.659 120.200 0.083 0.000 2.320 214 E HA 0.597 4.946 4.350 -0.001 0.000 0.264 214 E C 0.840 177.471 176.600 0.051 0.000 0.923 214 E CA -0.462 55.976 56.400 0.064 0.000 0.796 214 E CB 1.770 31.500 29.700 0.049 0.000 1.262 214 E HN 0.392 nan 8.360 nan 0.000 0.428 215 A N 1.152 123.997 122.820 0.042 0.000 1.940 215 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 215 A C 2.095 179.699 177.584 0.033 0.000 1.176 215 A CA 2.038 54.098 52.037 0.038 0.000 0.631 215 A CB -0.715 18.303 19.000 0.031 0.000 0.814 215 A HN 0.648 nan 8.150 nan 0.000 0.446 216 Q N 0.362 120.178 119.800 0.027 0.000 2.226 216 Q HA -0.170 4.170 4.340 -0.001 0.000 0.204 216 Q C 1.222 177.232 176.000 0.016 0.000 0.975 216 Q CA 1.878 57.693 55.803 0.020 0.000 0.866 216 Q CB -0.385 28.362 28.738 0.015 0.000 0.915 216 Q HN 0.647 nan 8.270 nan 0.000 0.440 217 D N -0.458 119.954 120.400 0.020 0.000 2.144 217 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 217 D C 1.536 177.844 176.300 0.014 0.000 0.984 217 D CA 0.986 54.993 54.000 0.012 0.000 0.834 217 D CB 0.052 40.864 40.800 0.020 0.000 0.955 217 D HN 0.311 nan 8.370 nan 0.000 0.465 218 I N 1.113 121.701 120.570 0.030 0.000 2.333 218 I HA -0.090 4.079 4.170 -0.001 0.000 0.246 218 I C 2.559 178.702 176.117 0.043 0.000 1.106 218 I CA 0.409 61.734 61.300 0.042 0.000 1.411 218 I CB -1.469 36.564 38.000 0.054 0.000 1.082 218 I HN -0.144 nan 8.210 nan 0.000 0.420 219 A N 1.500 124.342 122.820 0.036 0.000 1.883 219 A HA -0.313 4.007 4.320 -0.001 0.000 0.217 219 A C 2.169 179.771 177.584 0.029 0.000 1.186 219 A CA 2.403 54.461 52.037 0.035 0.000 0.624 219 A CB -1.246 17.770 19.000 0.027 0.000 0.822 219 A HN 0.524 nan 8.150 nan 0.000 0.444 220 N N 0.309 119.017 118.700 0.013 0.000 2.060 220 N HA -0.176 4.564 4.740 -0.001 0.000 0.195 220 N C 1.642 177.148 175.510 -0.007 0.000 1.028 220 N CA 2.675 55.723 53.050 -0.003 0.000 0.861 220 N CB -0.392 38.079 38.487 -0.025 0.000 1.029 220 N HN 0.393 nan 8.380 nan 0.000 0.428 221 A N -0.284 122.525 122.820 -0.017 0.000 1.897 221 A HA 0.036 4.356 4.320 -0.001 0.000 0.215 221 A C 2.484 180.074 177.584 0.010 0.000 1.181 221 A CA 1.324 53.327 52.037 -0.057 0.000 0.620 221 A CB -0.758 18.218 19.000 -0.041 0.000 0.821 221 A HN 0.194 nan 8.150 nan 0.000 0.443 222 V N -0.186 119.781 119.914 0.088 0.000 2.295 222 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 222 V C 2.744 178.913 176.094 0.125 0.000 1.049 222 V CA 2.536 64.927 62.300 0.151 0.000 1.024 222 V CB -1.177 30.714 31.823 0.112 0.000 0.648 222 V HN 0.585 nan 8.190 nan 0.000 0.447 223 T N -0.019 114.584 114.554 0.082 0.000 2.788 223 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 223 T C 1.637 176.382 174.700 0.076 0.000 1.044 223 T CA 1.828 63.967 62.100 0.065 0.000 1.139 223 T CB -0.372 68.524 68.868 0.047 0.000 0.867 223 T HN 0.493 nan 8.240 nan 0.000 0.454 224 F N 1.107 121.003 119.950 -0.089 0.000 2.102 224 F HA -0.017 4.509 4.527 -0.001 0.000 0.298 224 F C 1.731 177.491 175.800 -0.065 0.000 1.105 224 F CA 1.100 59.016 58.000 -0.139 0.000 1.239 224 F CB -0.658 38.171 39.000 -0.286 0.000 0.991 224 F HN 0.191 nan 8.300 nan 0.000 0.474 225 F N 0.161 120.042 119.950 -0.115 0.000 2.186 225 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 225 F C 2.538 178.242 175.800 -0.160 0.000 1.090 225 F CA 0.548 58.429 58.000 -0.199 0.000 1.307 225 F CB -0.652 38.329 39.000 -0.031 0.000 1.019 225 F HN 0.088 nan 8.300 nan 0.000 0.489 226 A N -0.289 122.585 122.820 0.090 0.000 2.119 226 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 226 A C 1.321 178.891 177.584 -0.024 0.000 1.153 226 A CA 0.801 52.855 52.037 0.030 0.000 0.692 226 A CB -0.818 18.200 19.000 0.031 0.000 0.799 226 A HN 0.304 nan 8.150 nan 0.000 0.458 227 S N -0.513 115.150 115.700 -0.062 0.000 2.601 227 S HA 0.245 4.715 4.470 -0.001 0.000 0.271 227 S C 0.240 174.789 174.600 -0.085 0.000 1.305 227 S CA -0.199 57.956 58.200 -0.074 0.000 1.022 227 S CB 0.914 64.069 63.200 -0.076 0.000 0.940 227 S HN 0.256 nan 8.310 nan 0.000 0.525 228 D N 1.346 121.709 120.400 -0.062 0.000 2.182 228 D HA -0.089 4.551 4.640 -0.001 0.000 0.201 228 D C 1.829 178.102 176.300 -0.044 0.000 0.986 228 D CA 1.400 55.371 54.000 -0.047 0.000 0.847 228 D CB -0.261 40.517 40.800 -0.037 0.000 0.942 228 D HN 0.659 nan 8.370 nan 0.000 0.467 229 Q N -0.017 119.748 119.800 -0.058 0.000 2.230 229 Q HA -0.025 4.315 4.340 -0.001 0.000 0.202 229 Q C 1.667 177.627 176.000 -0.068 0.000 0.963 229 Q CA 0.933 56.712 55.803 -0.041 0.000 0.866 229 Q CB -0.071 28.660 28.738 -0.012 0.000 0.931 229 Q HN 0.212 nan 8.270 nan 0.000 0.452 230 S N 0.401 115.992 115.700 -0.181 0.000 2.743 230 S HA 0.020 4.490 4.470 -0.001 0.000 0.230 230 S C 1.259 175.833 174.600 -0.043 0.000 0.950 230 S CA -0.254 57.815 58.200 -0.219 0.000 0.976 230 S CB -0.239 62.610 63.200 -0.586 0.000 0.779 230 S HN 0.402 nan 8.310 nan 0.000 0.487 231 K N -0.169 120.235 120.400 0.006 0.000 2.160 231 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 231 K C 1.216 177.894 176.600 0.130 0.000 1.047 231 K CA 1.266 57.586 56.287 0.054 0.000 0.930 231 K CB -0.571 31.965 32.500 0.060 0.000 0.720 231 K HN 0.501 nan 8.250 nan 0.000 0.450 232 Y N 1.627 121.925 120.300 -0.003 0.000 2.470 232 Y HA 0.345 4.894 4.550 -0.000 0.000 0.284 232 Y C -0.119 175.794 175.900 0.022 0.000 1.188 232 Y CA -1.153 56.954 58.100 0.011 0.000 1.269 232 Y CB 0.264 38.736 38.460 0.020 0.000 1.094 232 Y HN -0.066 nan 8.280 nan 0.000 0.518 233 I N 0.520 121.106 120.570 0.027 0.000 2.355 233 I HA 0.312 4.481 4.170 -0.001 0.000 0.288 233 I C -0.038 176.022 176.117 -0.095 0.000 0.999 233 I CA -0.318 60.980 61.300 -0.003 0.000 1.163 233 I CB 1.540 39.638 38.000 0.163 0.000 1.316 233 I HN -0.147 nan 8.210 nan 0.000 0.454 234 T N 3.498 117.966 114.554 -0.143 0.000 2.923 234 T HA 0.555 4.905 4.350 -0.001 0.000 0.311 234 T C 0.418 175.029 174.700 -0.149 0.000 1.183 234 T CA 0.322 62.326 62.100 -0.161 0.000 1.020 234 T CB 1.553 70.341 68.868 -0.133 0.000 1.165 234 T HN 0.952 nan 8.240 nan 0.000 0.482 235 G N 2.671 111.378 108.800 -0.155 0.000 2.148 235 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.254 235 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.254 235 G C -0.070 174.762 174.900 -0.114 0.000 0.981 235 G CA 0.145 45.173 45.100 -0.119 0.000 0.670 235 G HN 0.698 nan 8.290 nan 0.000 0.528 236 Q N 0.139 119.846 119.800 -0.154 0.000 2.226 236 Q HA 0.675 5.014 4.340 -0.001 0.000 0.256 236 Q C -0.175 175.765 176.000 -0.099 0.000 0.962 236 Q CA -0.078 55.668 55.803 -0.095 0.000 0.887 236 Q CB 1.604 30.322 28.738 -0.034 0.000 1.282 236 Q HN 0.213 nan 8.270 nan 0.000 0.449 237 T N 1.895 116.444 114.554 -0.010 0.000 2.809 237 T HA 0.445 4.794 4.350 -0.001 0.000 0.284 237 T C -0.790 173.971 174.700 0.102 0.000 0.992 237 T CA -0.524 61.593 62.100 0.028 0.000 0.957 237 T CB 0.735 69.609 68.868 0.009 0.000 0.942 237 T HN 0.256 nan 8.240 nan 0.000 0.439 238 L N 4.439 125.771 121.223 0.183 0.000 2.298 238 L HA 0.536 4.875 4.340 -0.001 0.000 0.284 238 L C -0.655 176.281 176.870 0.111 0.000 1.013 238 L CA -0.643 54.308 54.840 0.186 0.000 0.824 238 L CB 0.801 43.042 42.059 0.303 0.000 1.221 238 L HN 0.412 nan 8.230 nan 0.000 0.418 239 N N 4.207 122.943 118.700 0.059 0.000 2.442 239 N HA 0.234 4.974 4.740 -0.001 0.000 0.265 239 N C -0.845 174.675 175.510 0.017 0.000 1.138 239 N CA -0.145 52.921 53.050 0.027 0.000 0.956 239 N CB 1.532 40.021 38.487 0.003 0.000 1.067 239 N HN 0.364 nan 8.380 nan 0.000 0.474 240 V N 2.745 122.669 119.914 0.017 0.000 2.239 240 V HA 0.216 4.336 4.120 -0.001 0.000 0.267 240 V C -0.016 176.080 176.094 0.002 0.000 1.056 240 V CA -0.483 61.822 62.300 0.008 0.000 0.830 240 V CB 0.412 32.246 31.823 0.019 0.000 1.090 240 V HN 0.728 nan 8.190 nan 0.000 0.459 241 D N 1.944 122.336 120.400 -0.013 0.000 2.567 241 D HA 0.147 4.787 4.640 -0.001 0.000 0.268 241 D C 1.193 177.475 176.300 -0.029 0.000 1.448 241 D CA 0.366 54.345 54.000 -0.034 0.000 0.811 241 D CB 0.169 40.922 40.800 -0.078 0.000 1.192 241 D HN 0.653 nan 8.370 nan 0.000 0.488 242 G N 0.395 109.186 108.800 -0.015 0.000 2.168 242 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.257 242 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.257 242 G C 1.252 176.136 174.900 -0.026 0.000 0.997 242 G CA 0.807 45.897 45.100 -0.017 0.000 0.708 242 G HN 1.509 nan 8.290 nan 0.000 0.520 243 G N -1.392 107.390 108.800 -0.029 0.000 2.141 243 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.231 243 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.231 243 G C 0.996 175.877 174.900 -0.032 0.000 0.984 243 G CA 1.333 46.416 45.100 -0.027 0.000 0.660 243 G HN 1.328 nan 8.290 nan 0.000 0.525 244 M N -0.244 119.327 119.600 -0.048 0.000 2.086 244 M HA 0.161 4.641 4.480 -0.001 0.000 0.261 244 M C 0.639 176.908 176.300 -0.052 0.000 1.067 244 M CA 1.824 57.088 55.300 -0.060 0.000 1.116 244 M CB 0.185 32.710 32.600 -0.125 0.000 1.348 244 M HN 0.122 nan 8.290 nan 0.000 0.407 245 V N 2.002 121.884 119.914 -0.054 0.000 2.326 245 V HA 0.380 4.500 4.120 -0.001 0.000 0.281 245 V C -0.303 175.777 176.094 -0.022 0.000 1.015 245 V CA -0.353 61.925 62.300 -0.036 0.000 0.823 245 V CB 1.212 33.011 31.823 -0.041 0.000 1.009 245 V HN 0.371 nan 8.190 nan 0.000 0.436 246 M N 0.000 119.592 119.600 -0.014 0.000 2.572 246 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 246 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 246 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411