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 1a0g_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYTLWNDQIV KDEEVKIDKE DRGYQFGDGV YEVVKVYNGE MFTVNEHIDR DATA SEQUENCE LYASAEKIRI TIPYTKDKFH QLLHELVEKN ELNTGHIYFQ VTRGTSPRAH DATA SEQUENCE QFPENTVKPV IIGYTKENPR PLENLEKGVK ATFVEDIRWL RCDIKSLNLL DATA SEQUENCE GAVLAKQEAH EKGCYEAILH RNNTVTEGSS SNVFGIKDGI LYTHPANNMI DATA SEQUENCE AKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIPKPL HI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.797 174.900 -0.171 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 2 Y N -0.020 120.299 120.300 0.031 0.000 2.524 2 Y HA 0.754 5.301 4.550 -0.005 0.000 0.344 2 Y C 0.214 176.156 175.900 0.071 0.000 1.012 2 Y CA -0.539 57.585 58.100 0.040 0.000 1.068 2 Y CB 2.781 41.263 38.460 0.036 0.000 1.249 2 Y HN 0.439 nan 8.280 nan 0.000 0.468 3 T N 3.234 117.920 114.554 0.219 0.000 2.886 3 T HA 0.347 4.694 4.350 -0.005 0.000 0.292 3 T C -1.436 173.397 174.700 0.221 0.000 1.012 3 T CA -0.652 61.567 62.100 0.199 0.000 0.982 3 T CB 1.373 70.292 68.868 0.085 0.000 1.018 3 T HN 0.433 nan 8.240 nan 0.000 0.451 4 L N 3.308 124.667 121.223 0.226 0.000 2.360 4 L HA 0.622 4.959 4.340 -0.005 0.000 0.276 4 L C -1.401 175.651 176.870 0.303 0.000 1.121 4 L CA -0.234 54.726 54.840 0.200 0.000 0.845 4 L CB 0.173 42.308 42.059 0.126 0.000 1.143 4 L HN 0.758 nan 8.230 nan 0.000 0.452 5 W N 8.044 129.376 121.300 0.053 0.000 2.591 5 W HA 0.360 5.017 4.660 -0.005 0.000 0.311 5 W C 0.169 176.714 176.519 0.044 0.000 1.003 5 W CA -0.641 56.736 57.345 0.054 0.000 1.332 5 W CB 0.329 29.815 29.460 0.043 0.000 1.272 5 W HN 0.822 nan 8.180 nan 0.000 0.412 6 N N 2.305 121.112 118.700 0.178 0.000 2.639 6 N HA -0.313 4.424 4.740 -0.005 0.000 0.188 6 N C 0.308 175.873 175.510 0.092 0.000 0.541 6 N CA 2.555 55.633 53.050 0.046 0.000 1.646 6 N CB -1.198 37.180 38.487 -0.182 0.000 1.456 6 N HN 0.604 nan 8.380 nan 0.000 0.391 7 D N 1.473 121.868 120.400 -0.008 0.000 2.650 7 D HA 0.243 4.880 4.640 -0.005 0.000 0.265 7 D C -0.401 175.836 176.300 -0.106 0.000 1.339 7 D CA 0.167 54.098 54.000 -0.114 0.000 0.816 7 D CB -0.069 40.630 40.800 -0.168 0.000 1.091 7 D HN 0.462 nan 8.370 nan 0.000 0.483 8 Q N 0.053 119.833 119.800 -0.034 0.000 2.347 8 Q HA 0.495 4.832 4.340 -0.005 0.000 0.271 8 Q C -1.117 174.935 176.000 0.088 0.000 1.064 8 Q CA -0.971 54.836 55.803 0.007 0.000 0.800 8 Q CB 2.689 31.430 28.738 0.005 0.000 1.304 8 Q HN 0.047 nan 8.270 nan 0.000 0.438 9 I N 2.886 123.503 120.570 0.078 0.000 2.301 9 I HA 0.221 4.388 4.170 -0.005 0.000 0.292 9 I C -0.151 176.093 176.117 0.211 0.000 1.046 9 I CA -0.184 61.197 61.300 0.135 0.000 1.282 9 I CB 1.002 39.039 38.000 0.061 0.000 1.409 9 I HN 0.344 nan 8.210 nan 0.000 0.484 10 V N 2.964 123.035 119.914 0.262 0.000 3.126 10 V HA 0.626 4.744 4.120 -0.005 0.000 0.314 10 V C -0.135 176.052 176.094 0.155 0.000 1.138 10 V CA -1.321 61.123 62.300 0.240 0.000 1.034 10 V CB 1.655 33.629 31.823 0.252 0.000 1.075 10 V HN 0.512 nan 8.190 nan 0.000 0.442 11 K N 1.260 121.655 120.400 -0.009 0.000 2.382 11 K HA 0.153 4.470 4.320 -0.005 0.000 0.275 11 K C 0.495 177.005 176.600 -0.151 0.000 1.009 11 K CA 0.019 56.154 56.287 -0.255 0.000 0.970 11 K CB 0.446 32.786 32.500 -0.267 0.000 0.934 11 K HN 0.753 nan 8.250 nan 0.000 0.479 12 D N 2.694 122.983 120.400 -0.186 0.000 2.172 12 D HA -0.194 4.443 4.640 -0.005 0.000 0.196 12 D C 1.126 177.318 176.300 -0.181 0.000 0.999 12 D CA 1.646 55.547 54.000 -0.165 0.000 0.856 12 D CB 0.092 40.794 40.800 -0.164 0.000 0.934 12 D HN 0.554 nan 8.370 nan 0.000 0.453 13 E N 0.576 120.683 120.200 -0.156 0.000 2.268 13 E HA -0.109 4.238 4.350 -0.005 0.000 0.195 13 E C 1.719 178.244 176.600 -0.126 0.000 0.995 13 E CA 0.645 56.963 56.400 -0.136 0.000 0.836 13 E CB -0.131 29.506 29.700 -0.106 0.000 0.763 13 E HN 0.441 nan 8.360 nan 0.000 0.491 14 E N 0.340 120.477 120.200 -0.105 0.000 2.299 14 E HA 0.008 4.355 4.350 -0.005 0.000 0.193 14 E C -0.073 176.408 176.600 -0.197 0.000 0.998 14 E CA 0.020 56.397 56.400 -0.039 0.000 0.851 14 E CB 0.452 30.206 29.700 0.090 0.000 0.795 14 E HN 0.025 nan 8.360 nan 0.000 0.492 15 V N 2.347 121.977 119.914 -0.473 0.000 2.585 15 V HA 0.027 4.144 4.120 -0.005 0.000 0.296 15 V C 0.143 175.754 176.094 -0.804 0.000 1.035 15 V CA 0.535 62.151 62.300 -1.139 0.000 1.084 15 V CB 0.621 31.914 31.823 -0.884 0.000 0.953 15 V HN 0.065 nan 8.190 nan 0.000 0.483 16 K N 5.258 125.121 120.400 -0.895 0.000 2.507 16 K HA 0.555 4.872 4.320 -0.005 0.000 0.252 16 K C -1.347 175.135 176.600 -0.197 0.000 0.943 16 K CA -0.693 55.396 56.287 -0.330 0.000 0.808 16 K CB 2.008 34.466 32.500 -0.071 0.000 1.142 16 K HN 0.413 nan 8.250 nan 0.000 0.426 17 I N 1.913 122.365 120.570 -0.197 0.000 2.392 17 I HA 0.192 4.359 4.170 -0.005 0.000 0.295 17 I C 0.175 176.235 176.117 -0.095 0.000 0.985 17 I CA -0.583 60.642 61.300 -0.126 0.000 1.221 17 I CB 1.320 39.192 38.000 -0.213 0.000 1.366 17 I HN 0.637 nan 8.210 nan 0.000 0.467 18 D N 3.996 124.386 120.400 -0.016 0.000 2.255 18 D HA 0.156 4.793 4.640 -0.005 0.000 0.249 18 D C 1.283 177.580 176.300 -0.004 0.000 1.078 18 D CA -0.426 53.576 54.000 0.003 0.000 0.896 18 D CB 1.219 42.051 40.800 0.054 0.000 1.194 18 D HN 0.570 nan 8.370 nan 0.000 0.429 19 K N 1.637 122.051 120.400 0.024 0.000 2.281 19 K HA -0.141 4.176 4.320 -0.005 0.000 0.203 19 K C 0.484 177.189 176.600 0.175 0.000 1.046 19 K CA 1.297 57.662 56.287 0.129 0.000 0.938 19 K CB 0.063 32.631 32.500 0.113 0.000 0.737 19 K HN 0.449 nan 8.250 nan 0.000 0.458 20 E N 1.548 121.807 120.200 0.099 0.000 2.496 20 E HA 0.027 4.375 4.350 -0.005 0.000 0.202 20 E C -0.726 175.935 176.600 0.102 0.000 1.021 20 E CA -0.354 56.095 56.400 0.081 0.000 1.015 20 E CB 0.290 30.028 29.700 0.064 0.000 1.102 20 E HN 0.264 nan 8.360 nan 0.000 0.452 21 D N 1.225 121.697 120.400 0.120 0.000 2.383 21 D HA 0.011 4.648 4.640 -0.005 0.000 0.252 21 D C 0.919 177.308 176.300 0.148 0.000 1.166 21 D CA 0.142 54.216 54.000 0.123 0.000 0.879 21 D CB 0.786 41.648 40.800 0.103 0.000 1.164 21 D HN 0.061 nan 8.370 nan 0.000 0.462 22 R N 2.303 122.904 120.500 0.168 0.000 2.200 22 R HA -0.086 4.251 4.340 -0.005 0.000 0.234 22 R C 1.952 178.375 176.300 0.206 0.000 1.127 22 R CA 1.089 57.339 56.100 0.251 0.000 0.989 22 R CB -0.041 30.430 30.300 0.285 0.000 0.869 22 R HN 0.513 nan 8.270 nan 0.000 0.459 23 G N -0.498 108.400 108.800 0.164 0.000 2.448 23 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.218 23 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.218 23 G C 1.013 176.010 174.900 0.163 0.000 1.135 23 G CA 0.114 45.304 45.100 0.150 0.000 0.784 23 G HN 0.271 nan 8.290 nan 0.000 0.543 24 Y N 0.657 120.946 120.300 -0.018 0.000 2.397 24 Y HA 0.172 4.719 4.550 -0.005 0.000 0.292 24 Y C 2.720 178.532 175.900 -0.146 0.000 1.115 24 Y CA 0.987 59.047 58.100 -0.066 0.000 1.208 24 Y CB 0.252 38.676 38.460 -0.061 0.000 1.046 24 Y HN 0.260 nan 8.280 nan 0.000 0.552 25 Q N -2.211 117.458 119.800 -0.218 0.000 2.349 25 Q HA 0.072 4.409 4.340 -0.005 0.000 0.209 25 Q C 0.490 176.025 176.000 -0.774 0.000 0.920 25 Q CA 0.780 56.218 55.803 -0.607 0.000 0.901 25 Q CB 0.332 28.583 28.738 -0.811 0.000 1.021 25 Q HN 0.432 nan 8.270 nan 0.000 0.519 26 F N -1.336 118.572 119.950 -0.069 0.000 2.798 26 F HA 0.354 4.878 4.527 -0.005 0.000 0.328 26 F C 1.044 176.811 175.800 -0.054 0.000 1.098 26 F CA 0.108 58.066 58.000 -0.069 0.000 1.172 26 F CB 1.011 39.981 39.000 -0.050 0.000 1.072 26 F HN 0.020 nan 8.300 nan 0.000 0.555 27 G N 1.293 110.143 108.800 0.083 0.000 2.249 27 G HA2 -0.328 3.629 3.960 -0.005 0.000 0.273 27 G HA3 -0.328 3.629 3.960 -0.005 0.000 0.273 27 G C -0.061 174.891 174.900 0.086 0.000 1.036 27 G CA 0.484 45.616 45.100 0.054 0.000 0.824 27 G HN 0.328 nan 8.290 nan 0.000 0.504 28 D N 0.800 121.289 120.400 0.148 0.000 2.508 28 D HA 0.520 5.157 4.640 -0.005 0.000 0.224 28 D C 0.843 177.202 176.300 0.098 0.000 1.171 28 D CA 1.260 55.338 54.000 0.130 0.000 1.006 28 D CB -0.332 40.570 40.800 0.171 0.000 1.073 28 D HN 0.850 nan 8.370 nan 0.000 0.513 29 G N -0.068 108.788 108.800 0.093 0.000 2.451 29 G HA2 0.484 4.441 3.960 -0.005 0.000 0.292 29 G HA3 0.484 4.441 3.960 -0.005 0.000 0.292 29 G C -1.171 173.797 174.900 0.114 0.000 1.427 29 G CA -0.199 44.956 45.100 0.092 0.000 0.792 29 G HN 0.396 nan 8.290 nan 0.000 0.498 30 V N -1.912 118.062 119.914 0.101 0.000 3.074 30 V HA 0.982 5.099 4.120 -0.005 0.000 0.314 30 V C -0.707 175.449 176.094 0.104 0.000 1.117 30 V CA -1.144 61.208 62.300 0.087 0.000 1.014 30 V CB 1.325 33.144 31.823 -0.008 0.000 1.057 30 V HN 1.837 nan 8.190 nan 0.000 0.438 31 Y N -0.769 119.485 120.300 -0.078 0.000 2.644 31 Y HA 0.982 5.529 4.550 -0.005 0.000 0.338 31 Y C -0.942 174.751 175.900 -0.343 0.000 1.119 31 Y CA -0.996 56.967 58.100 -0.228 0.000 1.060 31 Y CB 1.823 40.203 38.460 -0.134 0.000 1.294 31 Y HN 0.703 nan 8.280 nan 0.000 0.472 32 E N 0.645 120.441 120.200 -0.673 0.000 2.392 32 E HA 0.630 4.977 4.350 -0.005 0.000 0.279 32 E C -1.813 174.321 176.600 -0.776 0.000 0.964 32 E CA -0.815 55.108 56.400 -0.796 0.000 0.777 32 E CB 2.989 32.028 29.700 -1.102 0.000 1.249 32 E HN 0.596 nan 8.360 nan 0.000 0.449 33 V N 1.367 121.053 119.914 -0.380 0.000 2.638 33 V HA 0.495 4.612 4.120 -0.005 0.000 0.306 33 V C -0.574 175.354 176.094 -0.277 0.000 1.052 33 V CA -0.796 61.388 62.300 -0.193 0.000 0.885 33 V CB 2.120 33.930 31.823 -0.021 0.000 0.999 33 V HN 0.405 nan 8.190 nan 0.000 0.424 34 V N 4.042 123.872 119.914 -0.139 0.000 2.531 34 V HA 0.501 4.618 4.120 -0.005 0.000 0.301 34 V C -0.169 175.917 176.094 -0.013 0.000 1.034 34 V CA -1.013 61.149 62.300 -0.230 0.000 0.865 34 V CB 2.071 33.864 31.823 -0.050 0.000 0.995 34 V HN 0.848 nan 8.190 nan 0.000 0.424 35 K N 3.562 123.962 120.400 0.001 0.000 2.218 35 K HA 0.595 4.913 4.320 -0.005 0.000 0.276 35 K C -1.031 175.524 176.600 -0.074 0.000 1.022 35 K CA -0.095 56.173 56.287 -0.033 0.000 0.946 35 K CB 1.408 33.859 32.500 -0.082 0.000 1.000 35 K HN 0.423 nan 8.250 nan 0.000 0.468 36 V N 5.526 125.339 119.914 -0.169 0.000 2.448 36 V HA 0.348 4.465 4.120 -0.005 0.000 0.295 36 V C -1.283 174.692 176.094 -0.199 0.000 1.025 36 V CA -0.752 61.498 62.300 -0.083 0.000 0.859 36 V CB 0.963 32.782 31.823 -0.008 0.000 0.988 36 V HN 0.628 nan 8.190 nan 0.000 0.431 37 Y N 3.998 124.333 120.300 0.059 0.000 2.334 37 Y HA 0.425 4.972 4.550 -0.005 0.000 0.336 37 Y C 1.004 176.912 175.900 0.014 0.000 0.960 37 Y CA -1.055 57.054 58.100 0.016 0.000 1.164 37 Y CB 1.053 39.485 38.460 -0.046 0.000 1.155 37 Y HN 0.741 nan 8.280 nan 0.000 0.478 38 N N 2.872 121.661 118.700 0.148 0.000 2.714 38 N HA -0.231 4.506 4.740 -0.005 0.000 0.252 38 N C 1.110 176.667 175.510 0.079 0.000 1.014 38 N CA 1.462 54.565 53.050 0.089 0.000 0.735 38 N CB -0.984 37.547 38.487 0.072 0.000 0.924 38 N HN 1.198 nan 8.380 nan 0.000 0.540 39 G N -1.437 107.407 108.800 0.073 0.000 2.225 39 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.254 39 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.254 39 G C -0.248 174.713 174.900 0.101 0.000 0.988 39 G CA 0.536 45.677 45.100 0.068 0.000 0.625 39 G HN 0.441 nan 8.290 nan 0.000 0.527 40 E N 0.562 120.841 120.200 0.131 0.000 2.179 40 E HA 0.565 4.913 4.350 -0.005 0.000 0.275 40 E C 0.520 177.236 176.600 0.193 0.000 0.945 40 E CA -0.637 55.861 56.400 0.163 0.000 0.792 40 E CB 1.075 30.869 29.700 0.157 0.000 1.125 40 E HN 0.424 nan 8.360 nan 0.000 0.397 41 M N 2.427 122.141 119.600 0.191 0.000 2.188 41 M HA 0.185 4.662 4.480 -0.005 0.000 0.354 41 M C -0.075 176.402 176.300 0.297 0.000 1.342 41 M CA -0.415 55.000 55.300 0.192 0.000 1.117 41 M CB 0.264 32.937 32.600 0.122 0.000 1.670 41 M HN 0.325 nan 8.290 nan 0.000 0.466 42 F N 3.951 123.989 119.950 0.147 0.000 2.420 42 F HA 0.182 4.706 4.527 -0.005 0.000 0.352 42 F C 0.992 176.909 175.800 0.194 0.000 1.108 42 F CA -0.393 57.727 58.000 0.201 0.000 1.162 42 F CB 0.308 39.510 39.000 0.338 0.000 1.118 42 F HN 0.865 nan 8.300 nan 0.000 0.510 43 T N 1.721 116.207 114.554 -0.112 0.000 3.897 43 T HA -0.251 4.096 4.350 -0.005 0.000 0.353 43 T C 1.130 175.891 174.700 0.102 0.000 0.758 43 T CA 0.716 62.721 62.100 -0.158 0.000 1.883 43 T CB -2.619 65.980 68.868 -0.448 0.000 1.849 43 T HN 0.772 nan 8.240 nan 0.000 0.791 44 V N 0.982 120.944 119.914 0.079 0.000 2.324 44 V HA -0.279 3.838 4.120 -0.005 0.000 0.250 44 V C 2.476 178.578 176.094 0.014 0.000 1.060 44 V CA 2.675 64.994 62.300 0.033 0.000 1.042 44 V CB -0.539 31.193 31.823 -0.150 0.000 0.650 44 V HN 0.779 nan 8.190 nan 0.000 0.450 45 N N 0.063 118.753 118.700 -0.018 0.000 2.223 45 N HA -0.146 4.591 4.740 -0.005 0.000 0.185 45 N C 1.716 177.219 175.510 -0.011 0.000 1.016 45 N CA 1.636 54.681 53.050 -0.008 0.000 0.863 45 N CB -0.301 38.203 38.487 0.029 0.000 0.983 45 N HN 0.632 nan 8.380 nan 0.000 0.429 46 E N -0.290 119.894 120.200 -0.028 0.000 2.107 46 E HA -0.053 4.294 4.350 -0.005 0.000 0.191 46 E C 1.764 178.288 176.600 -0.126 0.000 0.982 46 E CA 0.791 57.129 56.400 -0.104 0.000 0.809 46 E CB -0.130 29.458 29.700 -0.186 0.000 0.756 46 E HN 0.512 nan 8.360 nan 0.000 0.459 47 H N -0.244 118.807 119.070 -0.032 0.000 2.389 47 H HA -0.004 4.549 4.556 -0.005 0.000 0.299 47 H C 2.159 177.502 175.328 0.025 0.000 1.081 47 H CA 1.118 57.161 56.048 -0.008 0.000 1.345 47 H CB 0.033 29.825 29.762 0.049 0.000 1.393 47 H HN 0.190 nan 8.280 nan 0.000 0.520 48 I N 0.835 121.487 120.570 0.138 0.000 2.315 48 I HA -0.216 3.951 4.170 -0.005 0.000 0.248 48 I C 1.997 178.145 176.117 0.052 0.000 1.117 48 I CA 0.952 62.281 61.300 0.049 0.000 1.404 48 I CB -0.115 37.844 38.000 -0.069 0.000 1.071 48 I HN 0.089 nan 8.210 nan 0.000 0.419 49 D N 0.593 120.985 120.400 -0.012 0.000 2.144 49 D HA -0.192 4.445 4.640 -0.005 0.000 0.199 49 D C 2.222 178.541 176.300 0.032 0.000 0.984 49 D CA 1.118 55.105 54.000 -0.022 0.000 0.834 49 D CB -0.209 40.564 40.800 -0.045 0.000 0.955 49 D HN 0.259 nan 8.370 nan 0.000 0.465 50 R N 0.127 120.626 120.500 -0.002 0.000 2.115 50 R HA -0.069 4.268 4.340 -0.005 0.000 0.226 50 R C 2.305 178.599 176.300 -0.010 0.000 1.100 50 R CA 0.387 56.470 56.100 -0.028 0.000 0.980 50 R CB -0.241 30.002 30.300 -0.095 0.000 0.875 50 R HN 0.068 nan 8.270 nan 0.000 0.445 51 L N 0.018 121.256 121.223 0.025 0.000 2.017 51 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 51 L C 1.605 178.469 176.870 -0.010 0.000 1.073 51 L CA 1.759 56.589 54.840 -0.018 0.000 0.745 51 L CB -0.502 41.557 42.059 0.001 0.000 0.894 51 L HN 0.156 nan 8.230 nan 0.000 0.432 52 Y N -0.474 119.780 120.300 -0.077 0.000 2.242 52 Y HA -0.122 4.425 4.550 -0.005 0.000 0.291 52 Y C 2.525 178.404 175.900 -0.035 0.000 1.137 52 Y CA 1.137 59.209 58.100 -0.047 0.000 1.181 52 Y CB -1.092 37.348 38.460 -0.034 0.000 0.989 52 Y HN 0.295 nan 8.280 nan 0.000 0.527 53 A N -0.823 122.060 122.820 0.105 0.000 1.898 53 A HA -0.159 4.158 4.320 -0.005 0.000 0.216 53 A C 2.423 180.013 177.584 0.009 0.000 1.181 53 A CA 1.943 54.006 52.037 0.043 0.000 0.620 53 A CB -0.934 18.077 19.000 0.019 0.000 0.819 53 A HN 0.381 nan 8.150 nan 0.000 0.442 54 S N 0.080 115.771 115.700 -0.014 0.000 2.355 54 S HA -0.020 4.447 4.470 -0.005 0.000 0.222 54 S C 2.328 176.920 174.600 -0.014 0.000 1.031 54 S CA 1.150 59.338 58.200 -0.020 0.000 0.993 54 S CB -0.507 62.660 63.200 -0.055 0.000 0.859 54 S HN 0.790 nan 8.310 nan 0.000 0.453 55 A N 1.471 124.262 122.820 -0.049 0.000 1.902 55 A HA -0.175 4.142 4.320 -0.005 0.000 0.217 55 A C 2.040 179.595 177.584 -0.047 0.000 1.181 55 A CA 1.814 53.808 52.037 -0.072 0.000 0.623 55 A CB -0.666 18.238 19.000 -0.160 0.000 0.818 55 A HN 0.590 nan 8.150 nan 0.000 0.443 56 E N -0.138 120.047 120.200 -0.025 0.000 2.110 56 E HA -0.211 4.136 4.350 -0.005 0.000 0.193 56 E C 1.909 178.519 176.600 0.016 0.000 0.988 56 E CA 1.426 57.827 56.400 0.001 0.000 0.804 56 E CB -0.103 29.613 29.700 0.027 0.000 0.745 56 E HN 0.615 nan 8.360 nan 0.000 0.458 57 K N 0.234 120.646 120.400 0.020 0.000 2.147 57 K HA -0.106 4.211 4.320 -0.005 0.000 0.205 57 K C 1.866 178.503 176.600 0.062 0.000 1.049 57 K CA 1.464 57.770 56.287 0.032 0.000 0.936 57 K CB -0.147 32.366 32.500 0.022 0.000 0.722 57 K HN 0.417 nan 8.250 nan 0.000 0.446 58 I N -2.483 118.125 120.570 0.063 0.000 3.914 58 I HA 0.207 4.375 4.170 -0.005 0.000 0.333 58 I C -0.763 175.375 176.117 0.034 0.000 1.449 58 I CA -0.534 60.828 61.300 0.103 0.000 1.135 58 I CB 0.172 38.244 38.000 0.119 0.000 1.073 58 I HN -0.003 nan 8.210 nan 0.000 0.401 59 R N 1.336 121.845 120.500 0.016 0.000 3.422 59 R HA -0.093 4.244 4.340 -0.005 0.000 0.267 59 R C -0.555 175.629 176.300 -0.194 0.000 1.074 59 R CA 0.537 56.614 56.100 -0.039 0.000 0.718 59 R CB -2.085 28.284 30.300 0.114 0.000 1.157 59 R HN 0.546 nan 8.270 nan 0.000 0.440 60 I N 0.472 120.947 120.570 -0.159 0.000 2.392 60 I HA 0.176 4.343 4.170 -0.005 0.000 0.295 60 I C 0.692 176.729 176.117 -0.132 0.000 0.985 60 I CA -0.417 60.775 61.300 -0.180 0.000 1.221 60 I CB 2.028 39.937 38.000 -0.152 0.000 1.366 60 I HN -0.051 nan 8.210 nan 0.000 0.467 61 T N 6.928 121.408 114.554 -0.123 0.000 2.801 61 T HA 0.461 4.808 4.350 -0.005 0.000 0.306 61 T C 0.199 174.823 174.700 -0.128 0.000 1.020 61 T CA -0.390 61.653 62.100 -0.095 0.000 0.948 61 T CB 0.198 69.035 68.868 -0.053 0.000 0.962 61 T HN 0.268 nan 8.240 nan 0.000 0.465 62 I N 6.355 126.812 120.570 -0.190 0.000 2.581 62 I HA 0.092 4.259 4.170 -0.005 0.000 0.285 62 I C -0.635 175.370 176.117 -0.186 0.000 1.129 62 I CA -1.652 59.481 61.300 -0.277 0.000 1.397 62 I CB 0.900 38.587 38.000 -0.522 0.000 1.399 62 I HN 0.434 nan 8.210 nan 0.000 0.537 63 P HA -0.138 nan 4.420 nan 0.000 0.229 63 P C -0.618 176.698 177.300 0.026 0.000 1.150 63 P CA 1.360 64.398 63.100 -0.103 0.000 0.765 63 P CB -0.113 31.537 31.700 -0.084 0.000 0.783 64 Y N -2.623 117.756 120.300 0.133 0.000 2.638 64 Y HA 0.599 5.147 4.550 -0.005 0.000 0.339 64 Y C 0.401 176.461 175.900 0.266 0.000 1.084 64 Y CA -1.791 56.401 58.100 0.152 0.000 1.068 64 Y CB -0.190 38.326 38.460 0.094 0.000 1.294 64 Y HN -0.295 nan 8.280 nan 0.000 0.480 65 T N -1.706 113.109 114.554 0.435 0.000 2.813 65 T HA 0.244 4.591 4.350 -0.005 0.000 0.297 65 T C 0.631 175.523 174.700 0.319 0.000 1.036 65 T CA -0.538 61.740 62.100 0.296 0.000 1.044 65 T CB 0.959 69.916 68.868 0.148 0.000 0.993 65 T HN 0.790 nan 8.240 nan 0.000 0.535 66 K N 0.781 121.197 120.400 0.026 0.000 2.103 66 K HA -0.165 4.152 4.320 -0.005 0.000 0.207 66 K C 1.996 178.687 176.600 0.151 0.000 1.048 66 K CA 2.043 58.296 56.287 -0.057 0.000 0.930 66 K CB -0.404 31.912 32.500 -0.307 0.000 0.716 66 K HN 0.885 nan 8.250 nan 0.000 0.444 67 D N 0.874 121.334 120.400 0.101 0.000 2.117 67 D HA -0.218 4.419 4.640 -0.005 0.000 0.197 67 D C 1.869 178.228 176.300 0.098 0.000 0.987 67 D CA 1.048 55.093 54.000 0.075 0.000 0.829 67 D CB -0.030 40.776 40.800 0.009 0.000 0.961 67 D HN -0.053 nan 8.370 nan 0.000 0.460 68 K N -0.393 120.074 120.400 0.112 0.000 2.097 68 K HA -0.066 4.251 4.320 -0.005 0.000 0.205 68 K C 1.695 178.309 176.600 0.023 0.000 1.050 68 K CA 0.753 57.039 56.287 -0.003 0.000 0.938 68 K CB -0.736 31.701 32.500 -0.106 0.000 0.718 68 K HN 0.195 nan 8.250 nan 0.000 0.442 69 F N 0.844 120.888 119.950 0.157 0.000 2.134 69 F HA -0.128 4.397 4.527 -0.004 0.000 0.299 69 F C 2.286 178.149 175.800 0.105 0.000 1.097 69 F CA 2.068 60.199 58.000 0.219 0.000 1.264 69 F CB -0.609 38.618 39.000 0.380 0.000 1.001 69 F HN 0.340 nan 8.300 nan 0.000 0.479 70 H N -0.897 118.335 119.070 0.270 0.000 2.321 70 H HA -0.214 4.339 4.556 -0.005 0.000 0.300 70 H C 2.477 177.862 175.328 0.094 0.000 1.087 70 H CA 1.710 57.843 56.048 0.142 0.000 1.319 70 H CB -0.135 29.673 29.762 0.077 0.000 1.379 70 H HN 0.374 nan 8.280 nan 0.000 0.501 71 Q N 0.406 120.331 119.800 0.209 0.000 2.096 71 Q HA -0.169 4.168 4.340 -0.005 0.000 0.204 71 Q C 2.348 178.412 176.000 0.106 0.000 0.982 71 Q CA 1.771 57.638 55.803 0.107 0.000 0.850 71 Q CB 0.003 28.743 28.738 0.002 0.000 0.901 71 Q HN 0.562 nan 8.270 nan 0.000 0.422 72 L N 0.211 121.446 121.223 0.020 0.000 2.083 72 L HA -0.202 4.135 4.340 -0.005 0.000 0.209 72 L C 2.389 179.256 176.870 -0.004 0.000 1.083 72 L CA 0.783 55.591 54.840 -0.053 0.000 0.752 72 L CB -0.330 41.604 42.059 -0.207 0.000 0.899 72 L HN 0.295 nan 8.230 nan 0.000 0.433 73 L N -1.208 120.046 121.223 0.052 0.000 2.093 73 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 73 L C 2.678 179.596 176.870 0.080 0.000 1.085 73 L CA 0.970 55.829 54.840 0.032 0.000 0.755 73 L CB -0.589 41.464 42.059 -0.012 0.000 0.904 73 L HN 0.291 nan 8.230 nan 0.000 0.435 74 H N 0.569 119.681 119.070 0.069 0.000 2.321 74 H HA -0.180 4.373 4.556 -0.005 0.000 0.300 74 H C 2.121 177.462 175.328 0.021 0.000 1.087 74 H CA 1.997 58.087 56.048 0.070 0.000 1.319 74 H CB 0.120 29.944 29.762 0.102 0.000 1.379 74 H HN 0.290 nan 8.280 nan 0.000 0.501 75 E N -0.452 119.721 120.200 -0.044 0.000 2.077 75 E HA -0.157 4.190 4.350 -0.005 0.000 0.193 75 E C 2.193 178.712 176.600 -0.134 0.000 0.989 75 E CA 1.028 57.357 56.400 -0.119 0.000 0.800 75 E CB -0.145 29.523 29.700 -0.054 0.000 0.746 75 E HN 0.333 nan 8.360 nan 0.000 0.452 76 L N 0.723 121.905 121.223 -0.069 0.000 2.046 76 L HA -0.155 4.182 4.340 -0.005 0.000 0.208 76 L C 2.191 179.033 176.870 -0.046 0.000 1.077 76 L CA 1.311 56.131 54.840 -0.032 0.000 0.747 76 L CB -0.195 41.877 42.059 0.022 0.000 0.896 76 L HN -0.057 nan 8.230 nan 0.000 0.432 77 V N -0.480 119.393 119.914 -0.069 0.000 2.307 77 V HA -0.258 3.860 4.120 -0.005 0.000 0.245 77 V C 2.580 178.608 176.094 -0.110 0.000 1.045 77 V CA 1.802 64.063 62.300 -0.065 0.000 1.024 77 V CB -0.578 31.213 31.823 -0.053 0.000 0.651 77 V HN 0.511 nan 8.190 nan 0.000 0.449 78 E N 0.649 120.727 120.200 -0.203 0.000 2.031 78 E HA -0.209 4.138 4.350 -0.005 0.000 0.193 78 E C 2.245 178.746 176.600 -0.166 0.000 0.994 78 E CA 1.559 57.839 56.400 -0.200 0.000 0.800 78 E CB -0.222 29.309 29.700 -0.281 0.000 0.752 78 E HN 0.451 nan 8.360 nan 0.000 0.447 79 K N -0.027 120.243 120.400 -0.216 0.000 2.097 79 K HA -0.078 4.239 4.320 -0.005 0.000 0.206 79 K C 1.707 178.184 176.600 -0.205 0.000 1.049 79 K CA 1.220 57.305 56.287 -0.338 0.000 0.933 79 K CB -0.136 32.006 32.500 -0.596 0.000 0.717 79 K HN 0.201 nan 8.250 nan 0.000 0.442 80 N N 1.107 119.768 118.700 -0.065 0.000 2.467 80 N HA -0.060 4.677 4.740 -0.005 0.000 0.184 80 N C -0.598 174.927 175.510 0.025 0.000 1.106 80 N CA 0.392 53.475 53.050 0.055 0.000 0.892 80 N CB 0.364 38.905 38.487 0.089 0.000 0.969 80 N HN 0.192 nan 8.380 nan 0.000 0.454 81 E N 0.333 120.522 120.200 -0.019 0.000 2.320 81 E HA -0.215 4.132 4.350 -0.005 0.000 0.234 81 E C -0.696 175.904 176.600 -0.000 0.000 1.183 81 E CA 0.001 56.393 56.400 -0.013 0.000 0.713 81 E CB -1.542 28.159 29.700 0.001 0.000 1.226 81 E HN 0.175 nan 8.360 nan 0.000 0.382 82 L N 1.142 122.362 121.223 -0.005 0.000 2.361 82 L HA 0.139 4.476 4.340 -0.005 0.000 0.278 82 L C 1.074 177.946 176.870 0.005 0.000 1.113 82 L CA 0.668 55.507 54.840 -0.001 0.000 0.849 82 L CB 0.603 42.658 42.059 -0.006 0.000 1.155 82 L HN 0.260 nan 8.230 nan 0.000 0.452 83 N N 2.504 121.208 118.700 0.008 0.000 2.297 83 N HA 0.044 4.781 4.740 -0.005 0.000 0.204 83 N C -0.464 175.059 175.510 0.022 0.000 1.036 83 N CA 0.504 53.566 53.050 0.019 0.000 0.991 83 N CB 0.384 38.883 38.487 0.020 0.000 1.198 83 N HN 0.621 nan 8.380 nan 0.000 0.515 84 T N -0.053 114.510 114.554 0.016 0.000 2.809 84 T HA 0.646 4.993 4.350 -0.005 0.000 0.284 84 T C -0.220 174.465 174.700 -0.024 0.000 0.992 84 T CA -0.500 61.602 62.100 0.005 0.000 0.957 84 T CB 1.577 70.475 68.868 0.050 0.000 0.942 84 T HN 0.638 nan 8.240 nan 0.000 0.439 85 G N 2.103 110.866 108.800 -0.061 0.000 2.539 85 G HA2 0.440 4.397 3.960 -0.005 0.000 0.138 85 G HA3 0.440 4.397 3.960 -0.005 0.000 0.138 85 G C -1.568 173.321 174.900 -0.020 0.000 1.148 85 G CA -0.677 44.386 45.100 -0.063 0.000 1.057 85 G HN 0.957 nan 8.290 nan 0.000 0.511 86 H N -1.097 117.957 119.070 -0.027 0.000 3.037 86 H HA 0.666 5.219 4.556 -0.005 0.000 0.355 86 H C -1.683 173.650 175.328 0.008 0.000 1.263 86 H CA -0.898 55.138 56.048 -0.019 0.000 1.129 86 H CB 1.487 31.242 29.762 -0.012 0.000 1.861 86 H HN 0.527 nan 8.280 nan 0.000 0.546 87 I N 1.974 122.665 120.570 0.202 0.000 2.377 87 I HA 0.198 4.365 4.170 -0.005 0.000 0.293 87 I C -1.074 175.218 176.117 0.291 0.000 0.987 87 I CA -0.920 60.499 61.300 0.199 0.000 1.185 87 I CB 1.431 39.580 38.000 0.247 0.000 1.341 87 I HN 0.456 nan 8.210 nan 0.000 0.455 88 Y N 8.429 128.752 120.300 0.039 0.000 2.352 88 Y HA 0.671 5.218 4.550 -0.005 0.000 0.339 88 Y C -1.282 174.731 175.900 0.189 0.000 0.992 88 Y CA -1.151 56.928 58.100 -0.035 0.000 1.100 88 Y CB 1.091 39.350 38.460 -0.335 0.000 1.192 88 Y HN 0.407 nan 8.280 nan 0.000 0.458 89 F N 3.596 123.147 119.950 -0.665 0.000 2.591 89 F HA 0.671 5.195 4.527 -0.005 0.000 0.309 89 F C -1.502 174.070 175.800 -0.380 0.000 1.098 89 F CA -1.069 56.749 58.000 -0.304 0.000 0.937 89 F CB 1.456 40.513 39.000 0.095 0.000 1.250 89 F HN 0.564 nan 8.300 nan 0.000 0.447 90 Q N 1.174 121.012 119.800 0.063 0.000 2.456 90 Q HA 0.891 5.228 4.340 -0.005 0.000 0.284 90 Q C -2.268 173.858 176.000 0.211 0.000 1.061 90 Q CA -1.277 54.589 55.803 0.105 0.000 0.799 90 Q CB 3.013 31.858 28.738 0.178 0.000 1.445 90 Q HN 0.648 nan 8.270 nan 0.000 0.411 91 V N 1.206 121.214 119.914 0.156 0.000 2.638 91 V HA 0.652 4.769 4.120 -0.005 0.000 0.306 91 V C -0.340 175.807 176.094 0.089 0.000 1.052 91 V CA -0.284 62.088 62.300 0.120 0.000 0.885 91 V CB 1.642 33.500 31.823 0.058 0.000 0.999 91 V HN 1.018 nan 8.190 nan 0.000 0.424 92 T N 0.820 115.425 114.554 0.086 0.000 2.942 92 T HA 0.486 4.833 4.350 -0.005 0.000 0.289 92 T C 0.808 175.529 174.700 0.034 0.000 1.044 92 T CA -0.691 61.454 62.100 0.076 0.000 1.023 92 T CB 2.131 71.065 68.868 0.109 0.000 1.123 92 T HN 0.496 nan 8.240 nan 0.000 0.512 93 R N 0.373 120.883 120.500 0.016 0.000 2.159 93 R HA 0.247 4.584 4.340 -0.005 0.000 0.237 93 R C 1.149 177.448 176.300 -0.002 0.000 1.131 93 R CA 1.601 57.680 56.100 -0.035 0.000 0.982 93 R CB -0.736 29.521 30.300 -0.072 0.000 0.868 93 R HN 1.111 nan 8.270 nan 0.000 0.453 94 G N -1.982 106.846 108.800 0.047 0.000 2.343 94 G HA2 -0.134 3.823 3.960 -0.005 0.000 0.465 94 G HA3 -0.134 3.823 3.960 -0.005 0.000 0.465 94 G C -1.152 173.798 174.900 0.083 0.000 1.282 94 G CA -0.631 44.503 45.100 0.057 0.000 0.996 94 G HN 0.060 nan 8.290 nan 0.000 0.521 95 T N 0.484 115.085 114.554 0.078 0.000 2.799 95 T HA 0.746 5.093 4.350 -0.005 0.000 0.286 95 T C -0.027 174.720 174.700 0.079 0.000 0.973 95 T CA 0.487 62.638 62.100 0.085 0.000 1.035 95 T CB 1.334 70.250 68.868 0.080 0.000 0.932 95 T HN 1.333 nan 8.240 nan 0.000 0.469 96 S N 2.719 118.474 115.700 0.092 0.000 2.558 96 S HA 0.494 4.961 4.470 -0.005 0.000 0.277 96 S C -2.970 171.688 174.600 0.098 0.000 1.143 96 S CA -1.203 57.050 58.200 0.088 0.000 0.865 96 S CB 1.187 64.443 63.200 0.093 0.000 1.102 96 S HN 0.323 nan 8.310 nan 0.000 0.454 97 P HA 0.141 nan 4.420 nan 0.000 0.264 97 P C -0.713 176.654 177.300 0.111 0.000 1.193 97 P CA -0.075 63.072 63.100 0.079 0.000 0.763 97 P CB 0.209 31.947 31.700 0.064 0.000 0.810 98 R N 2.716 123.281 120.500 0.108 0.000 2.501 98 R HA 0.257 4.594 4.340 -0.005 0.000 0.319 98 R C -0.669 175.747 176.300 0.195 0.000 0.913 98 R CA 0.570 56.768 56.100 0.163 0.000 1.104 98 R CB -0.615 29.724 30.300 0.064 0.000 0.901 98 R HN 0.565 nan 8.270 nan 0.000 0.407 99 A N 3.861 126.836 122.820 0.257 0.000 2.532 99 A HA 0.229 4.546 4.320 -0.005 0.000 0.296 99 A C -0.663 176.897 177.584 -0.039 0.000 1.058 99 A CA -0.820 51.307 52.037 0.150 0.000 0.729 99 A CB 0.931 19.994 19.000 0.105 0.000 1.285 99 A HN 0.921 nan 8.150 nan 0.000 0.396 100 H N 1.169 120.165 119.070 -0.123 0.000 2.319 100 H HA -0.122 4.431 4.556 -0.005 0.000 0.299 100 H C 1.662 176.810 175.328 -0.300 0.000 1.092 100 H CA 2.315 58.128 56.048 -0.393 0.000 1.302 100 H CB 0.151 29.799 29.762 -0.190 0.000 1.373 100 H HN 0.753 nan 8.280 nan 0.000 0.497 101 Q N 1.254 121.037 119.800 -0.027 0.000 2.454 101 Q HA -0.045 4.292 4.340 -0.005 0.000 0.247 101 Q C -0.390 175.652 176.000 0.070 0.000 1.028 101 Q CA -0.270 55.495 55.803 -0.062 0.000 0.910 101 Q CB 0.258 28.954 28.738 -0.071 0.000 1.276 101 Q HN 0.146 nan 8.270 nan 0.000 0.489 102 F N 1.451 121.370 119.950 -0.050 0.000 2.595 102 F HA 0.183 4.707 4.527 -0.005 0.000 0.359 102 F C -1.551 174.240 175.800 -0.014 0.000 1.147 102 F CA -1.655 56.325 58.000 -0.034 0.000 1.341 102 F CB -1.073 37.917 39.000 -0.017 0.000 1.104 102 F HN 0.452 nan 8.300 nan 0.000 0.603 103 P HA 0.161 nan 4.420 nan 0.000 0.279 103 P C -0.768 176.594 177.300 0.102 0.000 1.282 103 P CA -0.675 62.491 63.100 0.111 0.000 0.788 103 P CB 0.494 32.241 31.700 0.078 0.000 1.139 104 E N 0.207 120.450 120.200 0.071 0.000 2.413 104 E HA -0.051 4.296 4.350 -0.005 0.000 0.263 104 E C 0.679 177.308 176.600 0.048 0.000 1.015 104 E CA 0.127 56.562 56.400 0.059 0.000 0.916 104 E CB -0.040 29.686 29.700 0.044 0.000 0.947 104 E HN 0.315 nan 8.360 nan 0.000 0.440 105 N N 1.219 119.946 118.700 0.046 0.000 2.659 105 N HA -0.134 4.604 4.740 -0.005 0.000 0.194 105 N C 1.023 176.542 175.510 0.015 0.000 1.140 105 N CA 1.323 54.389 53.050 0.028 0.000 0.936 105 N CB 0.087 38.593 38.487 0.032 0.000 0.970 105 N HN 0.452 nan 8.380 nan 0.000 0.449 106 T N -3.760 110.805 114.554 0.019 0.000 3.129 106 T HA 0.149 4.496 4.350 -0.005 0.000 0.251 106 T C 0.584 175.290 174.700 0.010 0.000 1.117 106 T CA -0.230 61.878 62.100 0.013 0.000 1.034 106 T CB -0.037 68.841 68.868 0.016 0.000 0.968 106 T HN -0.176 nan 8.240 nan 0.000 0.526 107 V N 2.337 122.257 119.914 0.010 0.000 2.488 107 V HA 0.281 4.398 4.120 -0.005 0.000 0.277 107 V C 0.356 176.447 176.094 -0.006 0.000 1.046 107 V CA -0.980 61.326 62.300 0.009 0.000 0.986 107 V CB 1.086 32.920 31.823 0.019 0.000 0.989 107 V HN 0.372 nan 8.190 nan 0.000 0.475 108 K N 6.560 126.957 120.400 -0.005 0.000 2.234 108 K HA 0.396 4.713 4.320 -0.005 0.000 0.282 108 K C -2.524 174.068 176.600 -0.012 0.000 1.039 108 K CA -1.677 54.600 56.287 -0.017 0.000 0.928 108 K CB 1.197 33.684 32.500 -0.021 0.000 1.039 108 K HN 0.373 nan 8.250 nan 0.000 0.470 109 P HA -0.029 nan 4.420 nan 0.000 0.269 109 P C -1.169 176.142 177.300 0.018 0.000 1.209 109 P CA -0.399 62.691 63.100 -0.017 0.000 0.776 109 P CB 0.737 32.402 31.700 -0.058 0.000 0.876 110 V N 4.689 124.644 119.914 0.067 0.000 2.370 110 V HA 0.315 4.432 4.120 -0.005 0.000 0.279 110 V C 0.376 176.566 176.094 0.161 0.000 1.029 110 V CA -0.266 62.114 62.300 0.134 0.000 0.870 110 V CB 0.684 32.617 31.823 0.183 0.000 0.984 110 V HN 0.371 nan 8.190 nan 0.000 0.451 111 I N 5.942 126.628 120.570 0.193 0.000 2.404 111 I HA 0.526 4.693 4.170 -0.005 0.000 0.293 111 I C -0.777 175.525 176.117 0.308 0.000 0.992 111 I CA -0.529 60.902 61.300 0.219 0.000 1.149 111 I CB 1.826 39.912 38.000 0.143 0.000 1.315 111 I HN 0.318 nan 8.210 nan 0.000 0.446 112 I N 4.187 124.943 120.570 0.309 0.000 2.582 112 I HA 0.641 4.808 4.170 -0.005 0.000 0.292 112 I C 0.077 176.424 176.117 0.383 0.000 1.066 112 I CA -0.304 61.191 61.300 0.326 0.000 1.053 112 I CB 1.935 40.108 38.000 0.287 0.000 1.241 112 I HN 0.688 nan 8.210 nan 0.000 0.421 113 G N 5.676 114.713 108.800 0.395 0.000 2.746 113 G HA2 0.698 4.655 3.960 -0.005 0.000 0.297 113 G HA3 0.698 4.655 3.960 -0.005 0.000 0.297 113 G C -1.947 173.234 174.900 0.468 0.000 1.426 113 G CA -0.383 44.969 45.100 0.421 0.000 0.989 113 G HN 0.559 nan 8.290 nan 0.000 0.520 114 Y N -1.146 119.324 120.300 0.283 0.000 2.670 114 Y HA 0.851 5.398 4.550 -0.005 0.000 0.334 114 Y C -0.164 175.852 175.900 0.193 0.000 1.185 114 Y CA -1.094 57.127 58.100 0.201 0.000 1.053 114 Y CB 1.043 39.595 38.460 0.154 0.000 1.298 114 Y HN 0.814 nan 8.280 nan 0.000 0.459 115 T N -0.550 114.100 114.554 0.160 0.000 2.942 115 T HA 0.724 5.072 4.350 -0.005 0.000 0.289 115 T C -1.219 173.462 174.700 -0.033 0.000 1.044 115 T CA -0.931 61.170 62.100 0.001 0.000 1.023 115 T CB 2.289 71.174 68.868 0.028 0.000 1.123 115 T HN 0.924 nan 8.240 nan 0.000 0.512 116 K N 0.622 120.880 120.400 -0.235 0.000 2.525 116 K HA 0.373 4.690 4.320 -0.005 0.000 0.254 116 K C -1.473 174.967 176.600 -0.267 0.000 0.934 116 K CA -0.519 55.621 56.287 -0.244 0.000 0.802 116 K CB 2.449 34.751 32.500 -0.331 0.000 1.295 116 K HN 0.744 nan 8.250 nan 0.000 0.433 117 E N 2.367 122.498 120.200 -0.115 0.000 2.259 117 E HA 0.201 4.548 4.350 -0.005 0.000 0.281 117 E C -1.419 175.155 176.600 -0.044 0.000 1.037 117 E CA 0.030 56.392 56.400 -0.065 0.000 0.854 117 E CB 0.680 30.369 29.700 -0.019 0.000 1.051 117 E HN 0.487 nan 8.360 nan 0.000 0.409 118 N N 4.302 122.993 118.700 -0.016 0.000 2.537 118 N HA 0.363 5.100 4.740 -0.005 0.000 0.281 118 N C -2.948 172.599 175.510 0.061 0.000 1.097 118 N CA -1.614 51.465 53.050 0.048 0.000 0.964 118 N CB 1.558 40.118 38.487 0.123 0.000 1.588 118 N HN 0.224 nan 8.380 nan 0.000 0.511 119 P HA 0.250 nan 4.420 nan 0.000 0.272 119 P C -0.534 176.820 177.300 0.091 0.000 1.240 119 P CA -0.231 62.911 63.100 0.070 0.000 0.791 119 P CB 0.609 32.343 31.700 0.058 0.000 0.978 120 R N 2.235 122.801 120.500 0.111 0.000 2.590 120 R HA 0.134 4.471 4.340 -0.005 0.000 0.274 120 R C -1.573 174.782 176.300 0.091 0.000 1.061 120 R CA -1.125 55.057 56.100 0.137 0.000 1.081 120 R CB -0.366 30.039 30.300 0.176 0.000 0.984 120 R HN 0.437 nan 8.270 nan 0.000 0.448 121 P HA -0.010 nan 4.420 nan 0.000 0.231 121 P C 0.696 178.001 177.300 0.008 0.000 1.756 121 P CA 0.203 63.325 63.100 0.038 0.000 0.990 121 P CB -0.036 31.679 31.700 0.025 0.000 1.973 122 L N 0.375 121.609 121.223 0.018 0.000 1.997 122 L HA -0.268 4.069 4.340 -0.005 0.000 0.227 122 L C 2.569 179.429 176.870 -0.018 0.000 1.087 122 L CA 2.284 57.126 54.840 0.004 0.000 0.797 122 L CB -0.999 41.065 42.059 0.009 0.000 0.902 122 L HN 0.254 nan 8.230 nan 0.000 0.441 123 E N 0.068 120.254 120.200 -0.022 0.000 2.085 123 E HA -0.242 4.105 4.350 -0.005 0.000 0.194 123 E C 1.952 178.515 176.600 -0.061 0.000 0.994 123 E CA 1.534 57.913 56.400 -0.035 0.000 0.801 123 E CB 0.080 29.762 29.700 -0.030 0.000 0.743 123 E HN 0.431 nan 8.360 nan 0.000 0.453 124 N N 0.553 119.197 118.700 -0.093 0.000 2.084 124 N HA -0.153 4.584 4.740 -0.005 0.000 0.190 124 N C 1.979 177.420 175.510 -0.115 0.000 1.030 124 N CA 1.038 53.996 53.050 -0.154 0.000 0.849 124 N CB -0.366 37.957 38.487 -0.273 0.000 1.012 124 N HN 0.235 nan 8.380 nan 0.000 0.423 125 L N 0.694 121.867 121.223 -0.082 0.000 2.127 125 L HA -0.127 4.210 4.340 -0.005 0.000 0.211 125 L C 2.288 179.122 176.870 -0.061 0.000 1.089 125 L CA 1.210 56.009 54.840 -0.068 0.000 0.757 125 L CB -0.256 41.778 42.059 -0.042 0.000 0.899 125 L HN 0.280 nan 8.230 nan 0.000 0.434 126 E N 0.110 120.279 120.200 -0.050 0.000 2.166 126 E HA -0.104 4.243 4.350 -0.005 0.000 0.192 126 E C 1.908 178.484 176.600 -0.039 0.000 0.967 126 E CA 0.458 56.833 56.400 -0.042 0.000 0.840 126 E CB 0.353 30.033 29.700 -0.032 0.000 0.795 126 E HN 0.352 nan 8.360 nan 0.000 0.470 127 K N -0.366 120.007 120.400 -0.044 0.000 2.352 127 K HA 0.190 4.507 4.320 -0.005 0.000 0.194 127 K C 0.384 176.962 176.600 -0.037 0.000 1.038 127 K CA 0.382 56.647 56.287 -0.037 0.000 1.023 127 K CB 1.224 33.703 32.500 -0.035 0.000 0.840 127 K HN 0.222 nan 8.250 nan 0.000 0.519 128 G N 1.158 109.926 108.800 -0.052 0.000 2.781 128 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.683 128 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.683 128 G C -0.496 174.367 174.900 -0.062 0.000 1.390 128 G CA -0.467 44.607 45.100 -0.043 0.000 0.850 128 G HN 0.257 nan 8.290 nan 0.000 0.557 129 V N -3.149 116.737 119.914 -0.047 0.000 3.141 129 V HA 0.947 5.064 4.120 -0.005 0.000 0.312 129 V C 0.080 176.186 176.094 0.019 0.000 1.157 129 V CA -1.246 61.031 62.300 -0.040 0.000 1.041 129 V CB 1.954 33.710 31.823 -0.111 0.000 1.071 129 V HN 1.009 nan 8.190 nan 0.000 0.441 130 K N 1.081 121.503 120.400 0.035 0.000 2.110 130 K HA 0.871 5.189 4.320 -0.005 0.000 0.263 130 K C -0.280 176.346 176.600 0.043 0.000 0.975 130 K CA -0.060 56.242 56.287 0.025 0.000 0.895 130 K CB 1.877 34.384 32.500 0.012 0.000 1.060 130 K HN 1.148 nan 8.250 nan 0.000 0.448 131 A N 0.963 123.776 122.820 -0.012 0.000 2.486 131 A HA 0.739 5.056 4.320 -0.005 0.000 0.289 131 A C -0.988 176.528 177.584 -0.114 0.000 1.176 131 A CA -0.594 51.421 52.037 -0.036 0.000 0.757 131 A CB 2.132 21.102 19.000 -0.050 0.000 1.337 131 A HN 0.549 nan 8.150 nan 0.000 0.423 132 T N -0.594 113.889 114.554 -0.118 0.000 2.900 132 T HA 0.617 4.964 4.350 -0.005 0.000 0.303 132 T C -1.728 172.929 174.700 -0.073 0.000 1.142 132 T CA -0.287 61.746 62.100 -0.111 0.000 1.007 132 T CB 0.410 69.273 68.868 -0.007 0.000 1.156 132 T HN 0.359 nan 8.240 nan 0.000 0.490 133 F N 2.788 122.787 119.950 0.083 0.000 2.410 133 F HA 0.646 5.170 4.527 -0.004 0.000 0.348 133 F C 0.243 176.130 175.800 0.145 0.000 1.106 133 F CA -0.634 57.457 58.000 0.151 0.000 1.163 133 F CB 1.364 40.447 39.000 0.139 0.000 1.129 133 F HN 0.196 nan 8.300 nan 0.000 0.516 134 V N 3.044 123.135 119.914 0.296 0.000 2.709 134 V HA 0.226 4.343 4.120 -0.005 0.000 0.308 134 V C -0.307 175.612 176.094 -0.291 0.000 1.062 134 V CA -1.257 61.072 62.300 0.048 0.000 0.901 134 V CB 2.005 33.844 31.823 0.028 0.000 1.003 134 V HN 0.657 nan 8.190 nan 0.000 0.425 135 E N 2.572 122.553 120.200 -0.365 0.000 2.366 135 E HA 0.031 4.378 4.350 -0.005 0.000 0.266 135 E C -0.592 175.832 176.600 -0.295 0.000 1.015 135 E CA -0.300 55.766 56.400 -0.555 0.000 0.906 135 E CB 0.608 30.162 29.700 -0.243 0.000 0.979 135 E HN 0.652 nan 8.360 nan 0.000 0.443 136 D N 4.857 125.086 120.400 -0.286 0.000 2.344 136 D HA 0.030 4.667 4.640 -0.005 0.000 0.253 136 D C 0.575 176.830 176.300 -0.075 0.000 1.255 136 D CA -0.034 53.886 54.000 -0.134 0.000 0.894 136 D CB 0.286 41.021 40.800 -0.109 0.000 1.067 136 D HN 0.516 nan 8.370 nan 0.000 0.492 137 I N 0.535 121.079 120.570 -0.043 0.000 3.974 137 I HA 0.289 4.456 4.170 -0.005 0.000 0.334 137 I C 0.736 176.870 176.117 0.029 0.000 1.437 137 I CA -0.723 60.571 61.300 -0.011 0.000 1.113 137 I CB 0.189 38.180 38.000 -0.015 0.000 1.063 137 I HN -0.099 nan 8.210 nan 0.000 0.400 138 R N 1.886 122.415 120.500 0.050 0.000 2.840 138 R HA 0.130 4.467 4.340 -0.005 0.000 0.282 138 R C -0.039 176.395 176.300 0.225 0.000 1.133 138 R CA -0.468 55.709 56.100 0.127 0.000 1.208 138 R CB 0.211 30.605 30.300 0.156 0.000 1.160 138 R HN 0.459 nan 8.270 nan 0.000 0.576 139 W N 0.918 122.212 121.300 -0.010 0.000 1.992 139 W HA 0.103 4.761 4.660 -0.004 0.000 0.360 139 W C -0.009 176.503 176.519 -0.012 0.000 1.369 139 W CA -0.833 56.508 57.345 -0.005 0.000 1.403 139 W CB -0.344 29.121 29.460 0.008 0.000 1.215 139 W HN 0.431 nan 8.180 nan 0.000 0.643 140 L N 1.954 123.092 121.223 -0.143 0.000 2.627 140 L HA 0.152 4.490 4.340 -0.005 0.000 0.232 140 L C 1.223 177.758 176.870 -0.559 0.000 1.150 140 L CA 0.263 54.926 54.840 -0.294 0.000 0.917 140 L CB -0.544 41.414 42.059 -0.168 0.000 1.104 140 L HN 0.210 nan 8.230 nan 0.000 0.445 141 R N -0.879 118.912 120.500 -1.182 0.000 2.989 141 R HA 0.210 4.547 4.340 -0.005 0.000 0.340 141 R C 0.597 176.525 176.300 -0.620 0.000 1.205 141 R CA -0.175 55.322 56.100 -1.006 0.000 1.235 141 R CB -0.171 29.325 30.300 -1.342 0.000 1.394 141 R HN 0.139 nan 8.270 nan 0.000 0.598 142 C N 0.893 120.020 119.300 -0.288 0.000 2.466 142 C HA -0.070 4.387 4.460 -0.005 0.000 0.283 142 C C 1.948 176.938 174.990 0.000 0.000 1.472 142 C CA 0.688 59.711 59.018 0.010 0.000 1.765 142 C CB -0.548 27.197 27.740 0.007 0.000 1.724 142 C HN 0.587 nan 8.230 nan 0.000 0.560 143 D N 0.692 121.047 120.400 -0.075 0.000 2.312 143 D HA -0.047 4.590 4.640 -0.005 0.000 0.211 143 D C 0.604 176.892 176.300 -0.018 0.000 0.964 143 D CA 0.677 54.645 54.000 -0.053 0.000 0.877 143 D CB -0.117 40.638 40.800 -0.075 0.000 0.924 143 D HN 0.418 nan 8.370 nan 0.000 0.515 144 I N 1.081 121.667 120.570 0.027 0.000 2.315 144 I HA 0.112 4.279 4.170 -0.005 0.000 0.291 144 I C 0.419 176.618 176.117 0.137 0.000 1.006 144 I CA -0.595 60.758 61.300 0.087 0.000 1.265 144 I CB 1.230 39.334 38.000 0.174 0.000 1.387 144 I HN -0.380 nan 8.210 nan 0.000 0.475 145 K N 5.858 126.267 120.400 0.015 0.000 2.111 145 K HA 0.158 4.475 4.320 -0.005 0.000 0.249 145 K C 0.176 176.792 176.600 0.027 0.000 1.157 145 K CA -0.245 56.001 56.287 -0.069 0.000 1.048 145 K CB 0.232 32.495 32.500 -0.396 0.000 1.498 145 K HN 0.702 nan 8.250 nan 0.000 0.344 146 S N 0.605 116.434 115.700 0.215 0.000 2.738 146 S HA 0.322 4.789 4.470 -0.005 0.000 0.284 146 S C 0.969 175.738 174.600 0.281 0.000 1.146 146 S CA -0.915 57.418 58.200 0.222 0.000 0.997 146 S CB 0.735 64.032 63.200 0.162 0.000 1.081 146 S HN 0.436 nan 8.310 nan 0.000 0.553 147 L N 0.384 121.710 121.223 0.172 0.000 2.599 147 L HA 0.171 4.508 4.340 -0.005 0.000 0.230 147 L C 0.735 177.596 176.870 -0.015 0.000 1.141 147 L CA 0.193 55.087 54.840 0.091 0.000 0.877 147 L CB -0.802 41.315 42.059 0.096 0.000 1.009 147 L HN 0.636 nan 8.230 nan 0.000 0.447 148 N N 1.374 120.025 118.700 -0.082 0.000 2.739 148 N HA 0.139 4.876 4.740 -0.005 0.000 0.266 148 N C 0.219 175.638 175.510 -0.151 0.000 1.168 148 N CA -0.023 52.909 53.050 -0.198 0.000 1.055 148 N CB 0.502 38.712 38.487 -0.462 0.000 1.393 148 N HN 0.323 nan 8.380 nan 0.000 0.514 149 L N 2.081 123.246 121.223 -0.096 0.000 3.066 149 L HA 0.119 4.457 4.340 -0.005 0.000 0.265 149 L C 1.515 178.341 176.870 -0.074 0.000 1.232 149 L CA -0.091 54.708 54.840 -0.069 0.000 1.031 149 L CB 0.311 42.320 42.059 -0.082 0.000 1.379 149 L HN 0.379 nan 8.230 nan 0.000 0.563 150 L N 0.501 121.672 121.223 -0.086 0.000 2.093 150 L HA 0.020 4.357 4.340 -0.005 0.000 0.208 150 L C 2.267 179.103 176.870 -0.056 0.000 1.085 150 L CA 2.012 56.808 54.840 -0.073 0.000 0.755 150 L CB -0.674 41.339 42.059 -0.077 0.000 0.904 150 L HN 0.238 nan 8.230 nan 0.000 0.435 151 G N -1.201 107.569 108.800 -0.050 0.000 2.418 151 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.217 151 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.217 151 G C 1.601 176.485 174.900 -0.027 0.000 1.158 151 G CA 0.722 45.804 45.100 -0.030 0.000 0.771 151 G HN 0.581 nan 8.290 nan 0.000 0.545 152 A N 0.021 122.827 122.820 -0.024 0.000 1.930 152 A HA 0.132 4.449 4.320 -0.005 0.000 0.217 152 A C 2.585 180.145 177.584 -0.040 0.000 1.175 152 A CA 1.649 53.672 52.037 -0.023 0.000 0.627 152 A CB -0.508 18.486 19.000 -0.011 0.000 0.815 152 A HN 0.239 nan 8.150 nan 0.000 0.443 153 V N 0.118 120.002 119.914 -0.051 0.000 2.295 153 V HA -0.247 3.870 4.120 -0.005 0.000 0.246 153 V C 2.566 178.629 176.094 -0.051 0.000 1.049 153 V CA 1.987 64.251 62.300 -0.061 0.000 1.024 153 V CB -0.677 31.105 31.823 -0.068 0.000 0.648 153 V HN 0.584 nan 8.190 nan 0.000 0.447 154 L N -0.150 121.047 121.223 -0.042 0.000 2.083 154 L HA -0.146 4.191 4.340 -0.005 0.000 0.209 154 L C 2.698 179.554 176.870 -0.023 0.000 1.083 154 L CA 1.491 56.311 54.840 -0.033 0.000 0.752 154 L CB -0.793 41.249 42.059 -0.029 0.000 0.899 154 L HN 0.368 nan 8.230 nan 0.000 0.433 155 A N 0.359 123.166 122.820 -0.023 0.000 1.855 155 A HA -0.252 4.065 4.320 -0.005 0.000 0.215 155 A C 2.320 179.897 177.584 -0.011 0.000 1.191 155 A CA 2.012 54.041 52.037 -0.014 0.000 0.613 155 A CB -0.421 18.569 19.000 -0.016 0.000 0.829 155 A HN 0.240 nan 8.150 nan 0.000 0.442 156 K N -0.430 119.955 120.400 -0.026 0.000 2.097 156 K HA -0.205 4.112 4.320 -0.005 0.000 0.206 156 K C 2.191 178.789 176.600 -0.003 0.000 1.049 156 K CA 1.918 58.186 56.287 -0.031 0.000 0.933 156 K CB -0.265 32.199 32.500 -0.060 0.000 0.717 156 K HN 0.413 nan 8.250 nan 0.000 0.442 157 Q N 0.983 120.771 119.800 -0.020 0.000 2.124 157 Q HA -0.148 4.189 4.340 -0.005 0.000 0.202 157 Q C 1.858 177.882 176.000 0.039 0.000 0.977 157 Q CA 1.984 57.779 55.803 -0.014 0.000 0.850 157 Q CB -0.164 28.549 28.738 -0.041 0.000 0.901 157 Q HN 0.530 nan 8.270 nan 0.000 0.429 158 E N -1.018 119.197 120.200 0.025 0.000 2.077 158 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 158 E C 1.738 178.368 176.600 0.049 0.000 0.989 158 E CA 0.978 57.398 56.400 0.034 0.000 0.800 158 E CB -0.194 29.520 29.700 0.024 0.000 0.746 158 E HN 0.467 nan 8.360 nan 0.000 0.452 159 A N 0.252 123.099 122.820 0.045 0.000 1.877 159 A HA -0.243 4.074 4.320 -0.005 0.000 0.216 159 A C 1.931 179.553 177.584 0.062 0.000 1.186 159 A CA 1.979 54.040 52.037 0.040 0.000 0.620 159 A CB -1.004 18.006 19.000 0.017 0.000 0.822 159 A HN 0.485 nan 8.150 nan 0.000 0.443 160 H N -0.092 118.969 119.070 -0.016 0.000 2.353 160 H HA -0.139 4.414 4.556 -0.005 0.000 0.298 160 H C 1.945 177.276 175.328 0.004 0.000 1.103 160 H CA 2.096 58.141 56.048 -0.006 0.000 1.293 160 H CB -0.016 29.735 29.762 -0.018 0.000 1.372 160 H HN 0.630 nan 8.280 nan 0.000 0.501 161 E N -0.044 120.254 120.200 0.163 0.000 2.204 161 E HA -0.128 4.219 4.350 -0.005 0.000 0.194 161 E C 1.500 178.122 176.600 0.036 0.000 0.989 161 E CA 0.850 57.311 56.400 0.101 0.000 0.824 161 E CB 0.117 29.865 29.700 0.080 0.000 0.756 161 E HN 0.442 nan 8.360 nan 0.000 0.477 162 K N -0.561 119.853 120.400 0.023 0.000 2.417 162 K HA 0.094 4.411 4.320 -0.005 0.000 0.196 162 K C 0.719 177.311 176.600 -0.013 0.000 1.023 162 K CA 0.400 56.692 56.287 0.009 0.000 1.122 162 K CB 0.878 33.389 32.500 0.017 0.000 0.850 162 K HN 0.201 nan 8.250 nan 0.000 0.521 163 G N 0.636 109.408 108.800 -0.047 0.000 2.143 163 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.248 163 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.248 163 G C 0.199 175.074 174.900 -0.042 0.000 0.991 163 G CA -0.010 45.047 45.100 -0.072 0.000 0.689 163 G HN 0.332 nan 8.290 nan 0.000 0.522 164 C N -1.421 117.867 119.300 -0.020 0.000 2.335 164 C HA 0.651 5.108 4.460 -0.005 0.000 0.363 164 C C 1.506 176.537 174.990 0.069 0.000 1.198 164 C CA 0.072 59.107 59.018 0.028 0.000 2.279 164 C CB 1.113 28.865 27.740 0.020 0.000 2.334 164 C HN 0.425 nan 8.230 nan 0.000 0.559 165 Y N 0.575 120.868 120.300 -0.011 0.000 2.389 165 Y HA 0.224 4.770 4.550 -0.005 0.000 0.292 165 Y C 0.867 176.787 175.900 0.035 0.000 1.117 165 Y CA 1.298 59.406 58.100 0.013 0.000 1.195 165 Y CB 0.191 38.660 38.460 0.016 0.000 1.076 165 Y HN 0.773 nan 8.280 nan 0.000 0.548 166 E N 0.335 120.525 120.200 -0.017 0.000 2.383 166 E HA 0.628 4.975 4.350 -0.005 0.000 0.275 166 E C -1.671 174.921 176.600 -0.013 0.000 0.918 166 E CA -0.796 55.550 56.400 -0.090 0.000 0.764 166 E CB 1.819 31.514 29.700 -0.009 0.000 1.252 166 E HN 0.187 nan 8.360 nan 0.000 0.449 167 A N 4.278 127.089 122.820 -0.015 0.000 2.260 167 A HA 0.606 4.923 4.320 -0.005 0.000 0.314 167 A C -0.475 177.136 177.584 0.046 0.000 1.257 167 A CA -0.604 51.443 52.037 0.018 0.000 0.871 167 A CB 0.137 19.146 19.000 0.016 0.000 1.166 167 A HN 0.604 nan 8.150 nan 0.000 0.522 168 I N 4.112 124.732 120.570 0.084 0.000 2.301 168 I HA 0.170 4.337 4.170 -0.005 0.000 0.292 168 I C -0.287 175.987 176.117 0.262 0.000 1.046 168 I CA -0.052 61.346 61.300 0.163 0.000 1.282 168 I CB 0.731 38.826 38.000 0.158 0.000 1.409 168 I HN 0.525 nan 8.210 nan 0.000 0.484 169 L N 6.989 128.291 121.223 0.132 0.000 2.418 169 L HA 0.399 4.736 4.340 -0.005 0.000 0.265 169 L C -0.401 176.509 176.870 0.067 0.000 1.143 169 L CA -0.616 54.245 54.840 0.037 0.000 0.809 169 L CB 0.644 42.684 42.059 -0.031 0.000 1.124 169 L HN 0.650 nan 8.230 nan 0.000 0.456 170 H N -0.237 118.827 119.070 -0.011 0.000 2.947 170 H HA 0.636 5.189 4.556 -0.005 0.000 0.354 170 H C -1.039 174.249 175.328 -0.065 0.000 1.085 170 H CA -1.138 54.864 56.048 -0.076 0.000 1.253 170 H CB 1.181 30.841 29.762 -0.170 0.000 1.757 170 H HN 0.430 nan 8.280 nan 0.000 0.523 171 R N 2.646 123.162 120.500 0.027 0.000 2.310 171 R HA 0.345 4.682 4.340 -0.005 0.000 0.324 171 R C -0.513 175.812 176.300 0.042 0.000 0.955 171 R CA -0.430 55.674 56.100 0.006 0.000 0.830 171 R CB 0.215 30.504 30.300 -0.018 0.000 1.154 171 R HN 0.925 nan 8.270 nan 0.000 0.458 172 N N 3.378 122.110 118.700 0.054 0.000 2.740 172 N HA -0.277 4.460 4.740 -0.005 0.000 0.248 172 N C -0.632 174.897 175.510 0.031 0.000 1.062 172 N CA 1.244 54.317 53.050 0.039 0.000 0.704 172 N CB -1.100 37.397 38.487 0.016 0.000 0.968 172 N HN 0.955 nan 8.380 nan 0.000 0.547 173 N N -2.861 115.875 118.700 0.061 0.000 2.900 173 N HA -0.192 4.545 4.740 -0.005 0.000 0.240 173 N C -1.202 174.247 175.510 -0.101 0.000 0.953 173 N CA 1.939 54.943 53.050 -0.077 0.000 0.950 173 N CB -0.967 37.478 38.487 -0.070 0.000 1.102 173 N HN 0.516 nan 8.380 nan 0.000 0.593 174 T N 0.323 114.861 114.554 -0.027 0.000 2.767 174 T HA 0.455 4.802 4.350 -0.005 0.000 0.288 174 T C 0.188 174.859 174.700 -0.048 0.000 0.963 174 T CA -0.508 61.560 62.100 -0.053 0.000 1.019 174 T CB 1.678 70.533 68.868 -0.021 0.000 0.923 174 T HN 0.020 nan 8.240 nan 0.000 0.468 175 V N 5.098 124.917 119.914 -0.157 0.000 2.485 175 V HA 0.110 4.227 4.120 -0.005 0.000 0.287 175 V C 1.599 177.593 176.094 -0.166 0.000 1.022 175 V CA 0.456 62.661 62.300 -0.158 0.000 1.067 175 V CB 0.455 32.115 31.823 -0.272 0.000 0.967 175 V HN 1.175 nan 8.190 nan 0.000 0.479 176 T N 2.548 117.026 114.554 -0.125 0.000 3.395 176 T HA 0.288 4.635 4.350 -0.005 0.000 0.230 176 T C 0.353 174.919 174.700 -0.222 0.000 0.958 176 T CA 0.384 62.321 62.100 -0.272 0.000 1.377 176 T CB 0.269 68.957 68.868 -0.300 0.000 1.124 176 T HN 0.765 nan 8.240 nan 0.000 0.425 177 E N -0.154 119.969 120.200 -0.128 0.000 2.435 177 E HA 0.602 4.949 4.350 -0.005 0.000 0.272 177 E C -0.530 176.067 176.600 -0.004 0.000 1.031 177 E CA -1.371 54.989 56.400 -0.067 0.000 0.872 177 E CB 0.750 30.406 29.700 -0.074 0.000 1.588 177 E HN 0.462 nan 8.360 nan 0.000 0.460 178 G N -0.377 108.438 108.800 0.025 0.000 2.511 178 G HA2 0.327 4.284 3.960 -0.005 0.000 0.316 178 G HA3 0.327 4.284 3.960 -0.005 0.000 0.316 178 G C 0.710 175.623 174.900 0.022 0.000 1.210 178 G CA -0.126 44.997 45.100 0.038 0.000 0.969 178 G HN 0.549 nan 8.290 nan 0.000 0.492 179 S N -1.369 114.337 115.700 0.009 0.000 2.442 179 S HA -0.099 4.368 4.470 -0.005 0.000 0.236 179 S C 1.446 176.055 174.600 0.014 0.000 1.007 179 S CA 1.485 59.686 58.200 0.002 0.000 0.965 179 S CB -0.129 63.059 63.200 -0.019 0.000 0.773 179 S HN 1.276 nan 8.310 nan 0.000 0.504 180 S N -0.330 115.380 115.700 0.018 0.000 3.093 180 S HA 0.503 4.970 4.470 -0.005 0.000 0.251 180 S C -0.124 174.518 174.600 0.070 0.000 0.905 180 S CA -0.089 58.138 58.200 0.044 0.000 1.124 180 S CB -0.018 63.189 63.200 0.012 0.000 1.124 180 S HN 0.766 nan 8.310 nan 0.000 0.574 181 S N 0.507 116.253 115.700 0.076 0.000 2.643 181 S HA 0.654 5.121 4.470 -0.005 0.000 0.270 181 S C -1.448 173.213 174.600 0.101 0.000 1.166 181 S CA -0.934 57.334 58.200 0.113 0.000 0.815 181 S CB 0.600 63.886 63.200 0.144 0.000 1.139 181 S HN 0.274 nan 8.310 nan 0.000 0.472 182 N N -0.629 118.156 118.700 0.143 0.000 2.466 182 N HA 0.694 5.431 4.740 -0.005 0.000 0.294 182 N C -1.387 174.198 175.510 0.126 0.000 1.129 182 N CA -0.723 52.385 53.050 0.096 0.000 0.931 182 N CB 1.716 40.276 38.487 0.122 0.000 1.193 182 N HN 0.517 nan 8.380 nan 0.000 0.500 183 V N 2.019 121.927 119.914 -0.011 0.000 2.459 183 V HA 0.504 4.622 4.120 -0.005 0.000 0.295 183 V C -0.941 175.068 176.094 -0.141 0.000 1.029 183 V CA -0.536 61.780 62.300 0.026 0.000 0.874 183 V CB 0.564 32.423 31.823 0.060 0.000 0.985 183 V HN 0.506 nan 8.190 nan 0.000 0.438 184 F N 1.729 121.566 119.950 -0.188 0.000 2.551 184 F HA 0.823 5.347 4.527 -0.004 0.000 0.316 184 F C 0.632 176.265 175.800 -0.278 0.000 1.089 184 F CA -0.443 57.346 58.000 -0.353 0.000 0.915 184 F CB 2.464 40.773 39.000 -1.152 0.000 1.186 184 F HN 0.601 nan 8.300 nan 0.000 0.456 185 G N 2.881 111.698 108.800 0.027 0.000 2.542 185 G HA2 0.742 4.699 3.960 -0.005 0.000 0.311 185 G HA3 0.742 4.699 3.960 -0.005 0.000 0.311 185 G C -1.619 173.288 174.900 0.012 0.000 1.298 185 G CA -0.630 44.391 45.100 -0.132 0.000 0.973 185 G HN 0.545 nan 8.290 nan 0.000 0.487 186 I N 1.141 121.741 120.570 0.051 0.000 2.436 186 I HA 0.454 4.621 4.170 -0.005 0.000 0.289 186 I C -0.574 175.591 176.117 0.079 0.000 1.010 186 I CA -0.943 60.411 61.300 0.090 0.000 1.098 186 I CB 2.449 40.539 38.000 0.150 0.000 1.266 186 I HN 0.303 nan 8.210 nan 0.000 0.434 187 K N 5.548 126.014 120.400 0.109 0.000 2.541 187 K HA 0.331 4.648 4.320 -0.005 0.000 0.250 187 K C -0.852 175.787 176.600 0.065 0.000 0.950 187 K CA -0.342 56.007 56.287 0.102 0.000 0.805 187 K CB 0.850 33.421 32.500 0.117 0.000 1.166 187 K HN 0.479 nan 8.250 nan 0.000 0.430 188 D N 3.935 124.361 120.400 0.043 0.000 2.689 188 D HA -0.179 4.458 4.640 -0.005 0.000 0.237 188 D C 0.570 176.828 176.300 -0.069 0.000 1.148 188 D CA 2.036 56.052 54.000 0.026 0.000 0.656 188 D CB -1.246 39.574 40.800 0.033 0.000 1.050 188 D HN 1.104 nan 8.370 nan 0.000 0.426 189 G N -0.766 107.921 108.800 -0.189 0.000 2.168 189 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.257 189 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.257 189 G C 0.339 174.828 174.900 -0.685 0.000 0.997 189 G CA 0.456 45.157 45.100 -0.665 0.000 0.708 189 G HN 0.583 nan 8.290 nan 0.000 0.520 190 I N -0.272 120.038 120.570 -0.435 0.000 2.474 190 I HA 0.524 4.691 4.170 -0.005 0.000 0.294 190 I C -0.089 175.725 176.117 -0.505 0.000 1.005 190 I CA -1.241 59.772 61.300 -0.478 0.000 1.113 190 I CB 1.834 39.553 38.000 -0.467 0.000 1.289 190 I HN 0.027 nan 8.210 nan 0.000 0.436 191 L N 7.307 128.260 121.223 -0.451 0.000 2.275 191 L HA 0.436 4.773 4.340 -0.005 0.000 0.288 191 L C -1.355 175.332 176.870 -0.306 0.000 1.046 191 L CA 0.157 54.866 54.840 -0.218 0.000 0.805 191 L CB 0.252 42.304 42.059 -0.012 0.000 1.193 191 L HN 0.286 nan 8.230 nan 0.000 0.426 192 Y N 3.013 123.340 120.300 0.045 0.000 2.468 192 Y HA 0.770 5.316 4.550 -0.006 0.000 0.342 192 Y C 0.392 176.355 175.900 0.105 0.000 1.021 192 Y CA -0.635 57.494 58.100 0.049 0.000 1.079 192 Y CB 2.373 40.794 38.460 -0.066 0.000 1.226 192 Y HN 0.602 nan 8.280 nan 0.000 0.460 193 T N 0.799 115.497 114.554 0.240 0.000 2.893 193 T HA 0.131 4.478 4.350 -0.005 0.000 0.337 193 T C -1.818 172.866 174.700 -0.027 0.000 1.587 193 T CA -0.715 61.358 62.100 -0.045 0.000 1.066 193 T CB 0.610 69.036 68.868 -0.737 0.000 1.414 193 T HN 0.740 nan 8.240 nan 0.000 0.488 194 H N 4.118 123.057 119.070 -0.218 0.000 2.928 194 H HA 0.250 4.804 4.556 -0.003 0.000 0.338 194 H C -2.134 173.119 175.328 -0.125 0.000 1.047 194 H CA -0.715 55.222 56.048 -0.185 0.000 1.435 194 H CB 1.127 30.749 29.762 -0.234 0.000 1.428 194 H HN 0.354 nan 8.280 nan 0.000 0.590 195 P HA 0.042 nan 4.420 nan 0.000 0.272 195 P C -0.981 176.412 177.300 0.155 0.000 1.240 195 P CA -0.483 62.640 63.100 0.039 0.000 0.791 195 P CB 0.512 32.190 31.700 -0.037 0.000 0.978 196 A N 2.004 124.862 122.820 0.063 0.000 2.915 196 A HA 0.226 4.543 4.320 -0.005 0.000 0.292 196 A C 0.636 178.234 177.584 0.024 0.000 1.632 196 A CA -0.357 51.701 52.037 0.036 0.000 1.337 196 A CB -1.626 17.383 19.000 0.014 0.000 1.111 196 A HN 0.667 nan 8.150 nan 0.000 0.569 197 N N 0.569 119.291 118.700 0.037 0.000 3.178 197 N HA 0.138 4.875 4.740 -0.005 0.000 0.352 197 N C 0.751 176.238 175.510 -0.038 0.000 1.423 197 N CA -0.279 52.776 53.050 0.007 0.000 0.698 197 N CB -0.062 38.444 38.487 0.033 0.000 1.400 197 N HN 0.216 nan 8.380 nan 0.000 0.586 198 N N -0.667 117.997 118.700 -0.060 0.000 2.550 198 N HA -0.071 4.666 4.740 -0.005 0.000 0.186 198 N C 0.569 175.999 175.510 -0.134 0.000 1.110 198 N CA 0.671 53.653 53.050 -0.114 0.000 0.912 198 N CB -0.223 38.181 38.487 -0.140 0.000 0.968 198 N HN 0.398 nan 8.380 nan 0.000 0.448 199 M N 0.777 120.303 119.600 -0.124 0.000 2.506 199 M HA 0.258 4.735 4.480 -0.005 0.000 0.260 199 M C 1.104 177.261 176.300 -0.237 0.000 1.104 199 M CA 0.395 55.580 55.300 -0.191 0.000 1.112 199 M CB -0.438 32.004 32.600 -0.263 0.000 1.401 199 M HN 0.270 nan 8.290 nan 0.000 0.473 200 I N -3.711 116.739 120.570 -0.200 0.000 3.095 200 I HA 0.790 4.957 4.170 -0.005 0.000 0.310 200 I C -0.869 175.201 176.117 -0.079 0.000 1.196 200 I CA -1.433 59.772 61.300 -0.158 0.000 0.985 200 I CB 1.844 39.714 38.000 -0.217 0.000 1.250 200 I HN -0.184 nan 8.210 nan 0.000 0.446 201 A N 2.452 125.246 122.820 -0.044 0.000 2.331 201 A HA 0.392 4.710 4.320 -0.005 0.000 0.283 201 A C -0.030 177.539 177.584 -0.024 0.000 1.142 201 A CA -0.537 51.485 52.037 -0.025 0.000 0.812 201 A CB 0.556 19.553 19.000 -0.005 0.000 1.074 201 A HN 0.743 nan 8.150 nan 0.000 0.497 202 K N 3.103 123.488 120.400 -0.026 0.000 2.111 202 K HA 0.250 4.567 4.320 -0.005 0.000 0.249 202 K C 0.672 177.264 176.600 -0.013 0.000 1.157 202 K CA 0.020 56.300 56.287 -0.013 0.000 1.048 202 K CB -0.339 32.150 32.500 -0.018 0.000 1.498 202 K HN 0.850 nan 8.250 nan 0.000 0.344 203 G N 3.366 112.177 108.800 0.019 0.000 2.414 203 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.236 203 G HA3 -0.023 3.934 3.960 -0.005 0.000 0.236 203 G C 1.095 176.007 174.900 0.020 0.000 1.293 203 G CA -0.666 44.453 45.100 0.032 0.000 0.869 203 G HN 0.521 nan 8.290 nan 0.000 0.556 204 I N 2.043 122.583 120.570 -0.050 0.000 2.252 204 I HA -0.135 4.032 4.170 -0.005 0.000 0.245 204 I C 2.846 178.985 176.117 0.037 0.000 1.102 204 I CA 1.435 62.668 61.300 -0.111 0.000 1.385 204 I CB -1.525 36.226 38.000 -0.416 0.000 1.064 204 I HN 0.458 nan 8.210 nan 0.000 0.414 205 T N 0.742 115.375 114.554 0.133 0.000 2.833 205 T HA -0.189 4.158 4.350 -0.005 0.000 0.269 205 T C 2.025 176.853 174.700 0.214 0.000 1.054 205 T CA 1.171 63.406 62.100 0.225 0.000 1.135 205 T CB -0.283 68.722 68.868 0.228 0.000 0.869 205 T HN 0.319 nan 8.240 nan 0.000 0.466 206 R N 1.167 121.810 120.500 0.238 0.000 2.081 206 R HA -0.148 4.189 4.340 -0.005 0.000 0.235 206 R C 1.629 178.109 176.300 0.302 0.000 1.131 206 R CA 1.896 58.222 56.100 0.376 0.000 0.960 206 R CB -0.265 30.227 30.300 0.320 0.000 0.856 206 R HN 0.236 nan 8.270 nan 0.000 0.436 207 D N -0.148 120.360 120.400 0.179 0.000 2.178 207 D HA -0.091 4.546 4.640 -0.005 0.000 0.202 207 D C 1.926 178.306 176.300 0.134 0.000 0.974 207 D CA 0.933 55.013 54.000 0.132 0.000 0.841 207 D CB 0.003 40.840 40.800 0.060 0.000 0.953 207 D HN 0.092 nan 8.370 nan 0.000 0.478 208 V N 0.407 120.414 119.914 0.154 0.000 2.427 208 V HA -0.165 3.952 4.120 -0.005 0.000 0.248 208 V C 2.522 178.748 176.094 0.221 0.000 1.051 208 V CA 0.904 63.325 62.300 0.202 0.000 1.048 208 V CB -0.318 31.695 31.823 0.318 0.000 0.666 208 V HN 0.073 nan 8.190 nan 0.000 0.456 209 V N -0.233 119.786 119.914 0.175 0.000 2.427 209 V HA -0.199 3.918 4.120 -0.005 0.000 0.248 209 V C 2.157 178.296 176.094 0.075 0.000 1.051 209 V CA 1.886 64.224 62.300 0.063 0.000 1.048 209 V CB -0.397 31.326 31.823 -0.166 0.000 0.666 209 V HN 0.437 nan 8.190 nan 0.000 0.456 210 I N 0.428 121.083 120.570 0.142 0.000 2.315 210 I HA -0.204 3.963 4.170 -0.005 0.000 0.248 210 I C 2.630 178.814 176.117 0.111 0.000 1.117 210 I CA 1.362 62.757 61.300 0.158 0.000 1.404 210 I CB -0.487 37.629 38.000 0.194 0.000 1.071 210 I HN 0.280 nan 8.210 nan 0.000 0.419 211 A N -0.207 122.678 122.820 0.109 0.000 1.933 211 A HA -0.232 4.085 4.320 -0.005 0.000 0.218 211 A C 2.421 180.059 177.584 0.090 0.000 1.175 211 A CA 1.754 53.844 52.037 0.089 0.000 0.628 211 A CB -1.194 17.858 19.000 0.087 0.000 0.814 211 A HN 0.536 nan 8.150 nan 0.000 0.444 212 C N -1.108 118.258 119.300 0.110 0.000 2.425 212 C HA 0.084 4.541 4.460 -0.005 0.000 0.277 212 C C 3.301 178.349 174.990 0.096 0.000 1.280 212 C CA 0.726 59.809 59.018 0.110 0.000 1.744 212 C CB -1.285 26.540 27.740 0.141 0.000 1.989 212 C HN 0.704 nan 8.230 nan 0.000 0.491 213 A N 1.334 124.208 122.820 0.090 0.000 1.898 213 A HA -0.147 4.170 4.320 -0.005 0.000 0.216 213 A C 1.888 179.511 177.584 0.064 0.000 1.181 213 A CA 1.776 53.861 52.037 0.081 0.000 0.620 213 A CB -0.559 18.480 19.000 0.065 0.000 0.819 213 A HN 0.622 nan 8.150 nan 0.000 0.442 214 N N 0.233 118.968 118.700 0.058 0.000 2.166 214 N HA -0.143 4.594 4.740 -0.005 0.000 0.186 214 N C 1.583 177.123 175.510 0.050 0.000 1.019 214 N CA 1.635 54.712 53.050 0.045 0.000 0.856 214 N CB -0.438 38.075 38.487 0.043 0.000 0.993 214 N HN 0.683 nan 8.380 nan 0.000 0.426 215 E N 0.467 120.703 120.200 0.060 0.000 2.106 215 E HA -0.076 4.271 4.350 -0.005 0.000 0.192 215 E C 1.561 178.202 176.600 0.067 0.000 0.984 215 E CA 0.753 57.188 56.400 0.058 0.000 0.806 215 E CB -0.101 29.633 29.700 0.057 0.000 0.750 215 E HN 0.557 nan 8.360 nan 0.000 0.458 216 I N -1.880 118.745 120.570 0.091 0.000 3.806 216 I HA 0.168 4.335 4.170 -0.005 0.000 0.321 216 I C 0.010 176.211 176.117 0.140 0.000 1.315 216 I CA -0.199 61.174 61.300 0.121 0.000 1.148 216 I CB 0.080 38.181 38.000 0.168 0.000 1.028 216 I HN -0.058 nan 8.210 nan 0.000 0.415 217 N N 2.390 121.144 118.700 0.091 0.000 2.740 217 N HA -0.201 4.536 4.740 -0.005 0.000 0.248 217 N C -0.247 175.291 175.510 0.046 0.000 1.062 217 N CA 0.937 54.027 53.050 0.067 0.000 0.704 217 N CB -0.771 37.760 38.487 0.074 0.000 0.968 217 N HN 0.688 nan 8.380 nan 0.000 0.547 218 M N 0.778 120.388 119.600 0.016 0.000 2.180 218 M HA 0.378 4.855 4.480 -0.005 0.000 0.350 218 M C -2.333 173.887 176.300 -0.132 0.000 1.125 218 M CA -1.435 53.789 55.300 -0.126 0.000 1.031 218 M CB 1.324 33.834 32.600 -0.150 0.000 1.623 218 M HN -0.193 nan 8.290 nan 0.000 0.451 219 P HA 0.135 nan 4.420 nan 0.000 0.268 219 P C -1.400 175.789 177.300 -0.186 0.000 1.204 219 P CA -0.295 62.709 63.100 -0.160 0.000 0.768 219 P CB 0.680 32.270 31.700 -0.183 0.000 0.842 220 V N 4.563 124.403 119.914 -0.124 0.000 2.540 220 V HA 0.386 4.503 4.120 -0.005 0.000 0.302 220 V C 0.035 176.064 176.094 -0.108 0.000 1.035 220 V CA -0.448 61.791 62.300 -0.102 0.000 0.873 220 V CB 1.798 33.622 31.823 0.001 0.000 0.992 220 V HN 0.415 nan 8.190 nan 0.000 0.428 221 K N 3.187 123.496 120.400 -0.153 0.000 2.559 221 K HA 0.400 4.717 4.320 -0.005 0.000 0.249 221 K C -0.394 176.241 176.600 0.058 0.000 0.958 221 K CA -0.371 55.881 56.287 -0.059 0.000 0.901 221 K CB 1.857 34.301 32.500 -0.093 0.000 1.124 221 K HN 0.656 nan 8.250 nan 0.000 0.437 222 E N 4.001 124.229 120.200 0.048 0.000 2.346 222 E HA 0.076 4.423 4.350 -0.005 0.000 0.317 222 E C -0.235 176.382 176.600 0.028 0.000 1.404 222 E CA -0.096 56.329 56.400 0.042 0.000 1.534 222 E CB -0.304 29.405 29.700 0.015 0.000 1.309 222 E HN 0.454 nan 8.360 nan 0.000 0.499 223 I N -1.727 118.905 120.570 0.103 0.000 2.474 223 I HA 0.580 4.747 4.170 -0.005 0.000 0.294 223 I C -2.558 173.570 176.117 0.019 0.000 1.005 223 I CA -3.067 58.256 61.300 0.038 0.000 1.113 223 I CB 1.804 39.858 38.000 0.089 0.000 1.289 223 I HN -0.099 nan 8.210 nan 0.000 0.436 224 P HA 0.251 nan 4.420 nan 0.000 0.272 224 P C -1.239 176.020 177.300 -0.069 0.000 1.223 224 P CA 0.171 63.107 63.100 -0.273 0.000 0.784 224 P CB 0.600 32.016 31.700 -0.474 0.000 0.923 225 F N -1.810 118.083 119.950 -0.095 0.000 2.576 225 F HA 0.623 5.145 4.527 -0.007 0.000 0.313 225 F C 0.383 176.144 175.800 -0.064 0.000 1.078 225 F CA -1.116 56.820 58.000 -0.106 0.000 0.921 225 F CB 0.694 39.602 39.000 -0.153 0.000 1.232 225 F HN 0.306 nan 8.300 nan 0.000 0.459 226 T N -2.544 112.077 114.554 0.111 0.000 2.788 226 T HA 0.263 4.610 4.350 -0.005 0.000 0.280 226 T C 1.297 175.989 174.700 -0.014 0.000 0.984 226 T CA 0.235 62.337 62.100 0.004 0.000 0.972 226 T CB 1.019 69.905 68.868 0.030 0.000 1.039 226 T HN 0.947 nan 8.240 nan 0.000 0.530 227 T N -1.279 113.100 114.554 -0.292 0.000 2.746 227 T HA -0.200 4.147 4.350 -0.005 0.000 0.267 227 T C 1.629 176.165 174.700 -0.273 0.000 1.039 227 T CA 1.771 63.518 62.100 -0.589 0.000 1.142 227 T CB -1.103 67.028 68.868 -1.229 0.000 0.866 227 T HN 0.802 nan 8.240 nan 0.000 0.444 228 H N 1.493 120.497 119.070 -0.109 0.000 2.353 228 H HA 0.054 4.608 4.556 -0.004 0.000 0.300 228 H C 2.536 177.873 175.328 0.015 0.000 1.090 228 H CA 1.871 57.900 56.048 -0.031 0.000 1.327 228 H CB -0.163 29.570 29.762 -0.049 0.000 1.383 228 H HN 0.554 nan 8.280 nan 0.000 0.508 229 E N 0.235 120.515 120.200 0.133 0.000 2.107 229 E HA -0.107 4.240 4.350 -0.005 0.000 0.191 229 E C 2.459 179.087 176.600 0.046 0.000 0.982 229 E CA 0.594 57.033 56.400 0.066 0.000 0.809 229 E CB -0.062 29.663 29.700 0.040 0.000 0.756 229 E HN 0.501 nan 8.360 nan 0.000 0.459 230 A N 1.420 124.347 122.820 0.178 0.000 1.883 230 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 230 A C 2.156 179.823 177.584 0.140 0.000 1.186 230 A CA 1.198 53.359 52.037 0.207 0.000 0.624 230 A CB -0.729 18.582 19.000 0.519 0.000 0.822 230 A HN 0.163 nan 8.150 nan 0.000 0.444 231 L N -1.359 119.967 121.223 0.171 0.000 2.456 231 L HA -0.101 4.236 4.340 -0.005 0.000 0.224 231 L C 1.862 178.774 176.870 0.071 0.000 1.148 231 L CA 1.123 56.038 54.840 0.124 0.000 0.825 231 L CB -0.202 41.940 42.059 0.138 0.000 0.937 231 L HN 0.325 nan 8.230 nan 0.000 0.450 232 K N -1.104 119.325 120.400 0.048 0.000 2.358 232 K HA 0.186 4.503 4.320 -0.005 0.000 0.197 232 K C 0.460 177.059 176.600 -0.002 0.000 1.025 232 K CA -0.276 56.025 56.287 0.023 0.000 1.104 232 K CB 0.404 32.913 32.500 0.015 0.000 0.855 232 K HN 0.094 nan 8.250 nan 0.000 0.531 233 M N 1.283 120.873 119.600 -0.017 0.000 2.226 233 M HA -0.018 4.459 4.480 -0.005 0.000 0.324 233 M C 0.720 177.033 176.300 0.022 0.000 1.112 233 M CA 0.690 55.971 55.300 -0.033 0.000 1.176 233 M CB 0.456 33.013 32.600 -0.071 0.000 1.430 233 M HN 0.002 nan 8.290 nan 0.000 0.462 234 D N 0.940 121.367 120.400 0.044 0.000 2.183 234 D HA 0.040 4.677 4.640 -0.005 0.000 0.205 234 D C -0.035 176.325 176.300 0.100 0.000 0.962 234 D CA 1.150 55.197 54.000 0.078 0.000 0.849 234 D CB 0.516 41.378 40.800 0.105 0.000 0.978 234 D HN 0.561 nan 8.370 nan 0.000 0.488 235 E N -0.639 119.631 120.200 0.117 0.000 2.408 235 E HA 0.593 4.940 4.350 -0.005 0.000 0.275 235 E C -1.355 175.337 176.600 0.153 0.000 0.935 235 E CA -0.808 55.688 56.400 0.161 0.000 0.775 235 E CB 2.803 32.645 29.700 0.237 0.000 1.277 235 E HN -0.184 nan 8.360 nan 0.000 0.455 236 L N 2.240 123.583 121.223 0.200 0.000 2.505 236 L HA 0.642 4.979 4.340 -0.005 0.000 0.259 236 L C -1.962 175.090 176.870 0.304 0.000 0.952 236 L CA -0.514 54.426 54.840 0.167 0.000 0.840 236 L CB 1.661 43.790 42.059 0.117 0.000 1.358 236 L HN 0.628 nan 8.230 nan 0.000 0.409 237 F N 2.632 122.690 119.950 0.180 0.000 2.693 237 F HA 0.813 5.337 4.527 -0.004 0.000 0.309 237 F C -1.291 174.640 175.800 0.219 0.000 1.129 237 F CA -1.149 56.939 58.000 0.147 0.000 0.948 237 F CB 0.937 39.983 39.000 0.077 0.000 1.315 237 F HN 0.360 nan 8.300 nan 0.000 0.447 238 V N -0.281 119.894 119.914 0.435 0.000 2.769 238 V HA 0.974 5.091 4.120 -0.005 0.000 0.312 238 V C -0.486 175.844 176.094 0.394 0.000 1.058 238 V CA -0.146 62.366 62.300 0.353 0.000 0.952 238 V CB 1.248 33.235 31.823 0.274 0.000 1.019 238 V HN 1.298 nan 8.190 nan 0.000 0.445 239 T N 0.363 115.127 114.554 0.351 0.000 2.876 239 T HA 0.891 5.238 4.350 -0.005 0.000 0.289 239 T C -0.328 174.502 174.700 0.216 0.000 1.014 239 T CA 0.094 62.354 62.100 0.267 0.000 0.986 239 T CB 1.451 70.495 68.868 0.293 0.000 1.021 239 T HN 2.112 nan 8.240 nan 0.000 0.458 240 S N 0.862 116.669 115.700 0.179 0.000 2.595 240 S HA 0.409 4.876 4.470 -0.005 0.000 0.270 240 S C 0.798 175.516 174.600 0.196 0.000 1.145 240 S CA -0.474 57.831 58.200 0.176 0.000 0.825 240 S CB 0.829 64.122 63.200 0.154 0.000 1.107 240 S HN 0.601 nan 8.310 nan 0.000 0.461 241 T N 1.695 116.371 114.554 0.204 0.000 2.759 241 T HA -0.087 4.260 4.350 -0.005 0.000 0.269 241 T C 1.928 176.746 174.700 0.197 0.000 1.042 241 T CA 2.536 64.779 62.100 0.239 0.000 1.140 241 T CB -0.846 68.132 68.868 0.183 0.000 0.864 241 T HN 0.973 nan 8.240 nan 0.000 0.455 242 T N -1.155 113.472 114.554 0.123 0.000 3.051 242 T HA 0.146 4.493 4.350 -0.005 0.000 0.255 242 T C 2.082 176.874 174.700 0.154 0.000 1.085 242 T CA 0.507 62.670 62.100 0.106 0.000 1.109 242 T CB -0.045 68.833 68.868 0.016 0.000 0.921 242 T HN 0.207 nan 8.240 nan 0.000 0.488 243 S N 0.782 116.584 115.700 0.170 0.000 2.503 243 S HA 0.186 4.653 4.470 -0.005 0.000 0.217 243 S C 0.741 175.399 174.600 0.098 0.000 0.999 243 S CA 0.114 58.417 58.200 0.173 0.000 0.914 243 S CB -0.039 63.311 63.200 0.249 0.000 0.782 243 S HN 0.702 nan 8.310 nan 0.000 0.520 244 E N 0.340 120.596 120.200 0.093 0.000 3.211 244 E HA -0.267 4.080 4.350 -0.005 0.000 0.393 244 E C -0.328 176.133 176.600 -0.232 0.000 1.515 244 E CA 1.514 57.860 56.400 -0.090 0.000 1.385 244 E CB -1.021 28.669 29.700 -0.016 0.000 1.616 244 E HN 0.317 nan 8.360 nan 0.000 0.489 245 I N 1.781 122.147 120.570 -0.340 0.000 2.460 245 I HA 0.187 4.354 4.170 -0.005 0.000 0.277 245 I C -0.574 175.442 176.117 -0.169 0.000 1.057 245 I CA -0.138 60.974 61.300 -0.312 0.000 1.179 245 I CB 1.303 38.943 38.000 -0.601 0.000 1.329 245 I HN 0.143 nan 8.210 nan 0.000 0.478 246 T N 7.004 121.559 114.554 0.002 0.000 2.738 246 T HA 0.295 4.642 4.350 -0.005 0.000 0.298 246 T C -2.431 172.324 174.700 0.092 0.000 0.962 246 T CA -1.355 60.749 62.100 0.007 0.000 0.972 246 T CB 0.885 69.751 68.868 -0.002 0.000 0.928 246 T HN 0.174 nan 8.240 nan 0.000 0.474 247 P HA 0.165 nan 4.420 nan 0.000 0.268 247 P C -0.794 176.568 177.300 0.104 0.000 1.204 247 P CA -0.308 62.855 63.100 0.105 0.000 0.768 247 P CB 0.511 32.227 31.700 0.027 0.000 0.842 248 V N 5.489 125.494 119.914 0.151 0.000 2.370 248 V HA 0.241 4.358 4.120 -0.005 0.000 0.283 248 V C 1.345 177.485 176.094 0.076 0.000 1.023 248 V CA -0.152 62.208 62.300 0.101 0.000 0.857 248 V CB 1.032 32.920 31.823 0.108 0.000 0.985 248 V HN 0.535 nan 8.190 nan 0.000 0.443 249 I N 0.931 121.527 120.570 0.042 0.000 4.082 249 I HA 0.571 4.738 4.170 -0.005 0.000 0.337 249 I C 0.387 176.515 176.117 0.018 0.000 1.352 249 I CA 0.219 61.539 61.300 0.033 0.000 1.097 249 I CB 0.563 38.576 38.000 0.022 0.000 1.048 249 I HN 0.660 nan 8.210 nan 0.000 0.393 250 E N 1.812 122.014 120.200 0.004 0.000 2.381 250 E HA 0.504 4.851 4.350 -0.005 0.000 0.286 250 E C -1.825 174.744 176.600 -0.052 0.000 0.960 250 E CA -0.644 55.748 56.400 -0.014 0.000 0.793 250 E CB 2.695 32.390 29.700 -0.007 0.000 1.225 250 E HN 0.300 nan 8.360 nan 0.000 0.420 251 I N 3.719 124.238 120.570 -0.085 0.000 2.439 251 I HA 0.241 4.408 4.170 -0.005 0.000 0.285 251 I C -0.696 175.350 176.117 -0.118 0.000 1.021 251 I CA -0.644 60.542 61.300 -0.191 0.000 1.091 251 I CB 1.683 39.442 38.000 -0.402 0.000 1.242 251 I HN 0.630 nan 8.210 nan 0.000 0.439 252 D N 5.472 125.819 120.400 -0.088 0.000 2.689 252 D HA -0.181 4.456 4.640 -0.005 0.000 0.237 252 D C 1.095 177.395 176.300 -0.000 0.000 1.148 252 D CA 1.605 55.591 54.000 -0.023 0.000 0.656 252 D CB -0.720 40.090 40.800 0.016 0.000 1.050 252 D HN 1.170 nan 8.370 nan 0.000 0.426 253 G N -0.005 108.791 108.800 -0.006 0.000 2.179 253 G HA2 -0.354 3.603 3.960 -0.005 0.000 0.257 253 G HA3 -0.354 3.603 3.960 -0.005 0.000 0.257 253 G C 0.099 175.005 174.900 0.010 0.000 1.010 253 G CA 0.805 45.908 45.100 0.004 0.000 0.736 253 G HN 0.492 nan 8.290 nan 0.000 0.513 254 K N -0.047 120.357 120.400 0.007 0.000 2.502 254 K HA 0.563 4.880 4.320 -0.005 0.000 0.254 254 K C 0.397 177.004 176.600 0.012 0.000 0.947 254 K CA -0.879 55.418 56.287 0.017 0.000 0.834 254 K CB 1.873 34.392 32.500 0.032 0.000 1.112 254 K HN 0.147 nan 8.250 nan 0.000 0.427 255 L N 3.645 124.878 121.223 0.017 0.000 2.426 255 L HA 0.217 4.554 4.340 -0.005 0.000 0.271 255 L C 0.212 177.097 176.870 0.026 0.000 1.169 255 L CA -0.619 54.231 54.840 0.018 0.000 0.836 255 L CB 0.340 42.410 42.059 0.019 0.000 1.112 255 L HN 0.412 nan 8.230 nan 0.000 0.465 256 I N 4.581 125.168 120.570 0.029 0.000 2.308 256 I HA 0.177 4.344 4.170 -0.005 0.000 0.293 256 I C 0.921 177.063 176.117 0.041 0.000 1.078 256 I CA 0.552 61.876 61.300 0.039 0.000 1.292 256 I CB 0.152 38.182 38.000 0.049 0.000 1.423 256 I HN 0.772 nan 8.210 nan 0.000 0.493 257 R N 4.772 125.296 120.500 0.040 0.000 3.992 257 R HA -0.288 4.049 4.340 -0.005 0.000 0.330 257 R C 0.527 176.846 176.300 0.032 0.000 0.242 257 R CA 2.449 58.573 56.100 0.039 0.000 1.095 257 R CB -0.912 29.417 30.300 0.048 0.000 1.002 257 R HN 0.722 nan 8.270 nan 0.000 0.559 258 D N 0.345 120.763 120.400 0.031 0.000 2.349 258 D HA 0.192 4.829 4.640 -0.005 0.000 0.214 258 D C 1.064 177.376 176.300 0.020 0.000 1.063 258 D CA 0.924 54.938 54.000 0.023 0.000 0.847 258 D CB 0.496 41.309 40.800 0.020 0.000 0.933 258 D HN 0.978 nan 8.370 nan 0.000 0.513 259 G N 0.187 109.002 108.800 0.024 0.000 2.137 259 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.237 259 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.237 259 G C 0.006 174.916 174.900 0.017 0.000 1.002 259 G CA 0.024 45.136 45.100 0.019 0.000 0.702 259 G HN 0.332 nan 8.290 nan 0.000 0.515 260 K N -0.200 120.212 120.400 0.021 0.000 2.281 260 K HA 0.674 4.991 4.320 -0.005 0.000 0.242 260 K C 0.419 177.033 176.600 0.023 0.000 0.971 260 K CA -0.935 55.361 56.287 0.015 0.000 0.834 260 K CB 2.200 34.706 32.500 0.010 0.000 1.181 260 K HN 0.112 nan 8.250 nan 0.000 0.435 261 V N 1.537 121.459 119.914 0.013 0.000 2.585 261 V HA 0.141 4.258 4.120 -0.005 0.000 0.296 261 V C 1.156 177.262 176.094 0.021 0.000 1.035 261 V CA -0.144 62.166 62.300 0.017 0.000 1.084 261 V CB 0.614 32.432 31.823 -0.010 0.000 0.953 261 V HN 0.854 nan 8.190 nan 0.000 0.483 262 G N 2.930 111.761 108.800 0.052 0.000 2.599 262 G HA2 0.304 4.261 3.960 -0.005 0.000 0.264 262 G HA3 0.304 4.261 3.960 -0.005 0.000 0.264 262 G C 0.810 175.723 174.900 0.021 0.000 1.200 262 G CA 0.232 45.370 45.100 0.063 0.000 0.896 262 G HN 0.937 nan 8.290 nan 0.000 0.536 263 E N -0.800 119.387 120.200 -0.023 0.000 2.110 263 E HA -0.171 4.176 4.350 -0.005 0.000 0.193 263 E C 1.678 178.144 176.600 -0.224 0.000 0.988 263 E CA 1.076 57.377 56.400 -0.166 0.000 0.804 263 E CB -0.190 29.342 29.700 -0.280 0.000 0.745 263 E HN 0.677 nan 8.360 nan 0.000 0.458 264 W N 1.521 122.826 121.300 0.007 0.000 2.436 264 W HA 0.015 4.674 4.660 -0.003 0.000 0.284 264 W C 2.465 178.964 176.519 -0.033 0.000 1.225 264 W CA 1.314 58.664 57.345 0.007 0.000 1.271 264 W CB -0.165 29.322 29.460 0.045 0.000 1.114 264 W HN 0.050 nan 8.180 nan 0.000 0.559 265 T N 0.096 114.731 114.554 0.136 0.000 2.737 265 T HA -0.155 4.193 4.350 -0.005 0.000 0.265 265 T C 1.947 176.562 174.700 -0.143 0.000 1.038 265 T CA 1.030 63.076 62.100 -0.089 0.000 1.144 265 T CB -0.180 68.648 68.868 -0.066 0.000 0.866 265 T HN -0.058 nan 8.240 nan 0.000 0.434 266 R N 1.430 121.878 120.500 -0.087 0.000 2.091 266 R HA 0.002 4.339 4.340 -0.005 0.000 0.238 266 R C 2.397 178.644 176.300 -0.088 0.000 1.136 266 R CA 1.326 57.369 56.100 -0.095 0.000 0.959 266 R CB -0.424 29.822 30.300 -0.091 0.000 0.856 266 R HN 0.451 nan 8.270 nan 0.000 0.437 267 K N 0.495 120.843 120.400 -0.087 0.000 2.026 267 K HA -0.060 4.257 4.320 -0.005 0.000 0.208 267 K C 2.277 178.874 176.600 -0.006 0.000 1.048 267 K CA 1.102 57.350 56.287 -0.064 0.000 0.929 267 K CB -0.257 32.180 32.500 -0.104 0.000 0.713 267 K HN 0.081 nan 8.250 nan 0.000 0.439 268 L N 1.125 122.351 121.223 0.005 0.000 2.127 268 L HA -0.254 4.083 4.340 -0.005 0.000 0.211 268 L C 2.551 179.394 176.870 -0.045 0.000 1.089 268 L CA 1.338 56.166 54.840 -0.020 0.000 0.757 268 L CB -0.345 41.647 42.059 -0.113 0.000 0.899 268 L HN 0.301 nan 8.230 nan 0.000 0.434 269 Q N -0.528 119.212 119.800 -0.099 0.000 2.079 269 Q HA -0.162 4.175 4.340 -0.005 0.000 0.200 269 Q C 2.248 178.272 176.000 0.041 0.000 0.974 269 Q CA 1.003 56.773 55.803 -0.054 0.000 0.840 269 Q CB 0.112 28.786 28.738 -0.106 0.000 0.898 269 Q HN 0.284 nan 8.270 nan 0.000 0.430 270 K N 0.571 120.972 120.400 0.001 0.000 2.097 270 K HA -0.184 4.133 4.320 -0.005 0.000 0.206 270 K C 1.991 178.602 176.600 0.019 0.000 1.049 270 K CA 1.187 57.473 56.287 -0.001 0.000 0.933 270 K CB -0.180 32.304 32.500 -0.026 0.000 0.717 270 K HN 0.119 nan 8.250 nan 0.000 0.442 271 Q N 0.069 119.895 119.800 0.043 0.000 2.167 271 Q HA -0.061 4.276 4.340 -0.005 0.000 0.202 271 Q C 1.823 177.874 176.000 0.084 0.000 0.970 271 Q CA 1.028 56.864 55.803 0.056 0.000 0.855 271 Q CB -0.315 28.467 28.738 0.073 0.000 0.911 271 Q HN 0.246 nan 8.270 nan 0.000 0.438 272 F N 0.771 120.701 119.950 -0.032 0.000 2.186 272 F HA -0.095 4.429 4.527 -0.005 0.000 0.299 272 F C 1.930 177.690 175.800 -0.067 0.000 1.090 272 F CA 1.728 59.718 58.000 -0.017 0.000 1.307 272 F CB -0.149 38.834 39.000 -0.028 0.000 1.019 272 F HN 0.154 nan 8.300 nan 0.000 0.489 273 E N -0.113 120.056 120.200 -0.052 0.000 2.160 273 E HA -0.214 4.133 4.350 -0.005 0.000 0.195 273 E C 2.175 178.629 176.600 -0.244 0.000 0.991 273 E CA 1.833 58.122 56.400 -0.184 0.000 0.810 273 E CB -0.450 29.207 29.700 -0.072 0.000 0.742 273 E HN 0.484 nan 8.360 nan 0.000 0.466 274 T N -2.218 112.240 114.554 -0.161 0.000 3.072 274 T HA -0.026 4.321 4.350 -0.005 0.000 0.266 274 T C 1.465 176.068 174.700 -0.161 0.000 1.127 274 T CA 0.812 62.832 62.100 -0.132 0.000 1.107 274 T CB -0.069 68.760 68.868 -0.065 0.000 0.910 274 T HN 0.081 nan 8.240 nan 0.000 0.513 275 K N 0.022 120.271 120.400 -0.251 0.000 2.352 275 K HA 0.357 4.674 4.320 -0.005 0.000 0.194 275 K C 0.470 176.855 176.600 -0.359 0.000 1.038 275 K CA -0.109 56.059 56.287 -0.197 0.000 1.023 275 K CB 0.230 32.675 32.500 -0.093 0.000 0.840 275 K HN 0.410 nan 8.250 nan 0.000 0.519 276 I N 4.509 124.671 120.570 -0.679 0.000 2.648 276 I HA -0.003 4.164 4.170 -0.005 0.000 0.284 276 I C -1.949 173.882 176.117 -0.477 0.000 1.153 276 I CA -1.848 58.898 61.300 -0.924 0.000 1.426 276 I CB 0.435 37.796 38.000 -1.064 0.000 1.381 276 I HN -0.063 nan 8.210 nan 0.000 0.571 277 P HA 0.155 nan 4.420 nan 0.000 0.267 277 P C -1.078 176.160 177.300 -0.103 0.000 1.209 277 P CA 0.046 63.088 63.100 -0.096 0.000 0.763 277 P CB 0.706 32.437 31.700 0.052 0.000 0.816 278 K N 2.701 123.061 120.400 -0.066 0.000 2.555 278 K HA 0.442 4.759 4.320 -0.005 0.000 0.279 278 K C -1.707 174.885 176.600 -0.012 0.000 0.986 278 K CA -1.389 54.866 56.287 -0.052 0.000 0.880 278 K CB 1.363 33.810 32.500 -0.088 0.000 1.474 278 K HN 0.334 nan 8.250 nan 0.000 0.433 279 P HA 0.095 nan 4.420 nan 0.000 0.339 279 P C 0.003 177.338 177.300 0.058 0.000 1.413 279 P CA 0.039 63.162 63.100 0.038 0.000 0.833 279 P CB 0.478 32.183 31.700 0.008 0.000 2.004 280 L N -2.913 118.391 121.223 0.136 0.000 3.467 280 L HA 0.181 4.518 4.340 -0.005 0.000 0.315 280 L C 1.403 178.383 176.870 0.184 0.000 1.184 280 L CA 0.952 55.867 54.840 0.125 0.000 1.124 280 L CB -0.562 41.557 42.059 0.100 0.000 1.585 280 L HN 0.666 nan 8.230 nan 0.000 0.617 281 H N -3.440 115.625 119.070 -0.009 0.000 3.429 281 H HA 0.416 4.969 4.556 -0.005 0.000 0.230 281 H C 0.814 176.137 175.328 -0.007 0.000 0.948 281 H CA -0.169 55.873 56.048 -0.008 0.000 1.035 281 H CB -0.092 29.667 29.762 -0.006 0.000 1.350 281 H HN 0.089 nan 8.280 nan 0.000 0.600 282 I N 0.000 120.140 120.570 -0.716 0.000 2.984 282 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 282 I CA 0.000 61.006 61.300 -0.491 0.000 1.566 282 I CB 0.000 37.759 38.000 -0.401 0.000 1.214 282 I HN 0.000 nan 8.210 nan 0.000 0.494