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_A 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 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.738 174.900 -0.270 0.000 0.946 1 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 2 Y N -0.352 119.973 120.300 0.040 0.000 2.468 2 Y HA 0.722 5.271 4.550 -0.001 0.000 0.342 2 Y C 0.462 176.409 175.900 0.078 0.000 1.021 2 Y CA -0.479 57.651 58.100 0.050 0.000 1.079 2 Y CB 2.867 41.356 38.460 0.049 0.000 1.226 2 Y HN 0.480 nan 8.280 nan 0.000 0.460 3 T N 3.365 118.062 114.554 0.238 0.000 2.887 3 T HA 0.383 4.732 4.350 -0.001 0.000 0.288 3 T C -1.433 173.401 174.700 0.224 0.000 1.021 3 T CA -0.679 61.545 62.100 0.207 0.000 1.000 3 T CB 1.396 70.326 68.868 0.102 0.000 1.034 3 T HN 0.419 nan 8.240 nan 0.000 0.467 4 L N 3.224 124.574 121.223 0.211 0.000 2.278 4 L HA 0.588 4.927 4.340 -0.001 0.000 0.287 4 L C -1.453 175.580 176.870 0.272 0.000 1.072 4 L CA -0.336 54.609 54.840 0.174 0.000 0.819 4 L CB 0.180 42.287 42.059 0.080 0.000 1.176 4 L HN 0.726 nan 8.230 nan 0.000 0.435 5 W N 8.200 129.529 121.300 0.047 0.000 2.413 5 W HA 0.385 5.044 4.660 -0.001 0.000 0.308 5 W C 0.128 176.674 176.519 0.046 0.000 0.997 5 W CA -0.648 56.730 57.345 0.055 0.000 1.447 5 W CB 0.033 29.522 29.460 0.047 0.000 1.263 5 W HN 0.842 nan 8.180 nan 0.000 0.416 6 N N 2.108 120.983 118.700 0.291 0.000 1.959 6 N HA -0.298 4.441 4.740 -0.001 0.000 0.183 6 N C 0.423 175.992 175.510 0.099 0.000 0.716 6 N CA 2.251 55.407 53.050 0.176 0.000 1.328 6 N CB -1.209 37.287 38.487 0.014 0.000 1.468 6 N HN 0.581 nan 8.380 nan 0.000 0.416 7 D N 1.688 122.075 120.400 -0.021 0.000 2.501 7 D HA 0.131 4.770 4.640 -0.001 0.000 0.226 7 D C -0.308 175.899 176.300 -0.155 0.000 1.198 7 D CA 0.352 54.207 54.000 -0.241 0.000 0.830 7 D CB 0.124 40.650 40.800 -0.457 0.000 1.014 7 D HN 0.258 nan 8.370 nan 0.000 0.496 8 Q N 0.323 120.083 119.800 -0.067 0.000 2.377 8 Q HA 0.483 4.822 4.340 -0.001 0.000 0.271 8 Q C -0.361 175.669 176.000 0.050 0.000 1.077 8 Q CA -0.657 55.129 55.803 -0.028 0.000 0.820 8 Q CB 2.977 31.694 28.738 -0.036 0.000 1.347 8 Q HN 0.198 nan 8.270 nan 0.000 0.444 9 I N 2.305 122.902 120.570 0.045 0.000 2.312 9 I HA 0.307 4.476 4.170 -0.001 0.000 0.290 9 I C 0.132 176.362 176.117 0.188 0.000 1.008 9 I CA -0.792 60.568 61.300 0.100 0.000 1.226 9 I CB 1.178 39.182 38.000 0.006 0.000 1.371 9 I HN 0.297 nan 8.210 nan 0.000 0.468 10 V N 3.049 123.129 119.914 0.277 0.000 3.046 10 V HA 0.564 4.684 4.120 -0.001 0.000 0.316 10 V C -0.277 175.979 176.094 0.271 0.000 1.104 10 V CA -1.186 61.290 62.300 0.293 0.000 1.006 10 V CB 1.776 33.786 31.823 0.312 0.000 1.058 10 V HN 0.552 nan 8.190 nan 0.000 0.440 11 K N 1.628 122.103 120.400 0.124 0.000 2.326 11 K HA 0.167 4.486 4.320 -0.001 0.000 0.275 11 K C 0.444 176.997 176.600 -0.079 0.000 1.018 11 K CA -0.122 56.082 56.287 -0.138 0.000 0.962 11 K CB 0.540 32.934 32.500 -0.177 0.000 0.953 11 K HN 0.749 nan 8.250 nan 0.000 0.475 12 D N 2.815 123.133 120.400 -0.136 0.000 2.157 12 D HA -0.213 4.426 4.640 -0.001 0.000 0.191 12 D C 1.281 177.500 176.300 -0.135 0.000 1.004 12 D CA 1.748 55.672 54.000 -0.128 0.000 0.854 12 D CB 0.069 40.781 40.800 -0.146 0.000 0.936 12 D HN 0.545 nan 8.370 nan 0.000 0.446 13 E N 0.615 120.744 120.200 -0.118 0.000 2.219 13 E HA -0.153 4.196 4.350 -0.001 0.000 0.198 13 E C 1.810 178.362 176.600 -0.079 0.000 0.998 13 E CA 0.825 57.166 56.400 -0.099 0.000 0.818 13 E CB -0.172 29.481 29.700 -0.078 0.000 0.741 13 E HN 0.498 nan 8.360 nan 0.000 0.477 14 E N 0.066 120.240 120.200 -0.043 0.000 2.435 14 E HA 0.015 4.364 4.350 -0.001 0.000 0.195 14 E C -0.129 176.437 176.600 -0.057 0.000 1.029 14 E CA 0.015 56.431 56.400 0.027 0.000 0.865 14 E CB 0.459 30.241 29.700 0.137 0.000 0.833 14 E HN 0.039 nan 8.360 nan 0.000 0.510 15 V N 2.398 122.138 119.914 -0.289 0.000 2.521 15 V HA 0.059 4.178 4.120 -0.001 0.000 0.286 15 V C 0.172 175.862 176.094 -0.674 0.000 1.034 15 V CA 0.431 62.233 62.300 -0.829 0.000 1.045 15 V CB 0.647 32.041 31.823 -0.715 0.000 0.974 15 V HN 0.042 nan 8.190 nan 0.000 0.480 16 K N 5.040 124.942 120.400 -0.831 0.000 2.471 16 K HA 0.562 4.881 4.320 -0.001 0.000 0.252 16 K C -1.325 175.092 176.600 -0.305 0.000 0.938 16 K CA -0.795 55.270 56.287 -0.371 0.000 0.796 16 K CB 2.140 34.570 32.500 -0.117 0.000 1.161 16 K HN 0.395 nan 8.250 nan 0.000 0.425 17 I N 2.227 122.637 120.570 -0.266 0.000 2.331 17 I HA 0.123 4.292 4.170 -0.001 0.000 0.292 17 I C 0.460 176.464 176.117 -0.187 0.000 0.998 17 I CA -0.449 60.717 61.300 -0.223 0.000 1.267 17 I CB 1.013 38.828 38.000 -0.308 0.000 1.386 17 I HN 0.629 nan 8.210 nan 0.000 0.476 18 D N 5.937 126.283 120.400 -0.090 0.000 2.389 18 D HA 0.016 4.655 4.640 -0.001 0.000 0.247 18 D C 1.142 177.379 176.300 -0.105 0.000 1.128 18 D CA -0.185 53.782 54.000 -0.056 0.000 0.884 18 D CB 1.514 42.326 40.800 0.020 0.000 1.194 18 D HN 0.593 nan 8.370 nan 0.000 0.441 19 K N 2.272 122.628 120.400 -0.073 0.000 2.281 19 K HA -0.147 4.172 4.320 -0.001 0.000 0.203 19 K C 0.796 177.458 176.600 0.102 0.000 1.046 19 K CA 1.284 57.571 56.287 -0.001 0.000 0.938 19 K CB 0.095 32.618 32.500 0.038 0.000 0.737 19 K HN 0.387 nan 8.250 nan 0.000 0.458 20 E N 1.507 121.742 120.200 0.057 0.000 2.423 20 E HA 0.029 4.379 4.350 -0.001 0.000 0.198 20 E C -0.736 175.914 176.600 0.084 0.000 1.038 20 E CA -0.351 56.089 56.400 0.067 0.000 1.011 20 E CB 0.295 30.028 29.700 0.055 0.000 1.118 20 E HN 0.259 nan 8.360 nan 0.000 0.451 21 D N 1.113 121.567 120.400 0.089 0.000 2.383 21 D HA 0.024 4.663 4.640 -0.001 0.000 0.252 21 D C 0.931 177.313 176.300 0.137 0.000 1.166 21 D CA 0.106 54.166 54.000 0.101 0.000 0.879 21 D CB 0.789 41.633 40.800 0.075 0.000 1.164 21 D HN 0.061 nan 8.370 nan 0.000 0.462 22 R N 2.286 122.879 120.500 0.155 0.000 2.200 22 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 22 R C 1.991 178.408 176.300 0.196 0.000 1.127 22 R CA 1.104 57.347 56.100 0.238 0.000 0.989 22 R CB -0.072 30.382 30.300 0.256 0.000 0.869 22 R HN 0.516 nan 8.270 nan 0.000 0.459 23 G N -0.325 108.567 108.800 0.153 0.000 2.443 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.219 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.219 23 G C 1.062 176.048 174.900 0.144 0.000 1.131 23 G CA 0.252 45.436 45.100 0.139 0.000 0.775 23 G HN 0.285 nan 8.290 nan 0.000 0.547 24 Y N 0.767 121.051 120.300 -0.026 0.000 2.314 24 Y HA 0.115 4.665 4.550 -0.001 0.000 0.294 24 Y C 2.832 178.638 175.900 -0.156 0.000 1.119 24 Y CA 1.286 59.341 58.100 -0.075 0.000 1.179 24 Y CB 0.224 38.642 38.460 -0.070 0.000 1.025 24 Y HN 0.264 nan 8.280 nan 0.000 0.541 25 Q N -2.252 117.409 119.800 -0.232 0.000 2.376 25 Q HA 0.062 4.401 4.340 -0.001 0.000 0.206 25 Q C 0.431 175.941 176.000 -0.815 0.000 0.921 25 Q CA 0.729 56.163 55.803 -0.615 0.000 0.911 25 Q CB 0.348 28.604 28.738 -0.803 0.000 1.032 25 Q HN 0.448 nan 8.270 nan 0.000 0.510 26 F N -1.478 118.424 119.950 -0.080 0.000 2.856 26 F HA 0.337 4.863 4.527 -0.001 0.000 0.338 26 F C 1.076 176.832 175.800 -0.074 0.000 1.100 26 F CA 0.160 58.110 58.000 -0.084 0.000 1.150 26 F CB 1.083 40.044 39.000 -0.066 0.000 1.101 26 F HN 0.021 nan 8.300 nan 0.000 0.548 27 G N 1.172 110.013 108.800 0.068 0.000 2.179 27 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.257 27 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.257 27 G C 0.025 174.970 174.900 0.074 0.000 1.010 27 G CA 0.454 45.576 45.100 0.036 0.000 0.736 27 G HN 0.320 nan 8.290 nan 0.000 0.513 28 D N 0.884 121.364 120.400 0.133 0.000 2.600 28 D HA 0.511 5.150 4.640 -0.001 0.000 0.226 28 D C 0.887 177.234 176.300 0.079 0.000 1.119 28 D CA 1.271 55.337 54.000 0.109 0.000 1.051 28 D CB -0.468 40.414 40.800 0.138 0.000 1.106 28 D HN 0.856 nan 8.370 nan 0.000 0.491 29 G N -0.362 108.487 108.800 0.082 0.000 2.495 29 G HA2 0.505 4.465 3.960 -0.001 0.000 0.294 29 G HA3 0.505 4.465 3.960 -0.001 0.000 0.294 29 G C -1.180 173.789 174.900 0.115 0.000 1.397 29 G CA -0.201 44.950 45.100 0.085 0.000 0.790 29 G HN 0.372 nan 8.290 nan 0.000 0.486 30 V N -1.988 117.992 119.914 0.110 0.000 3.102 30 V HA 0.973 5.092 4.120 -0.001 0.000 0.312 30 V C -0.762 175.414 176.094 0.136 0.000 1.135 30 V CA -1.150 61.220 62.300 0.118 0.000 1.022 30 V CB 1.297 33.134 31.823 0.024 0.000 1.056 30 V HN 1.829 nan 8.190 nan 0.000 0.436 31 Y N -0.702 119.557 120.300 -0.068 0.000 2.655 31 Y HA 0.970 5.519 4.550 -0.001 0.000 0.336 31 Y C -1.005 174.705 175.900 -0.316 0.000 1.154 31 Y CA -1.045 56.919 58.100 -0.227 0.000 1.055 31 Y CB 1.791 40.155 38.460 -0.160 0.000 1.295 31 Y HN 0.700 nan 8.280 nan 0.000 0.465 32 E N 0.706 120.442 120.200 -0.774 0.000 2.408 32 E HA 0.655 5.004 4.350 -0.001 0.000 0.275 32 E C -1.749 174.391 176.600 -0.768 0.000 0.935 32 E CA -0.894 55.005 56.400 -0.834 0.000 0.775 32 E CB 2.983 32.123 29.700 -0.934 0.000 1.277 32 E HN 0.582 nan 8.360 nan 0.000 0.455 33 V N 1.497 121.162 119.914 -0.416 0.000 2.525 33 V HA 0.374 4.493 4.120 -0.001 0.000 0.299 33 V C -0.532 175.330 176.094 -0.387 0.000 1.034 33 V CA -0.792 61.371 62.300 -0.228 0.000 0.863 33 V CB 1.950 33.750 31.823 -0.038 0.000 0.999 33 V HN 0.385 nan 8.190 nan 0.000 0.423 34 V N 4.434 124.216 119.914 -0.220 0.000 2.417 34 V HA 0.486 4.605 4.120 -0.001 0.000 0.291 34 V C 0.038 176.103 176.094 -0.049 0.000 1.024 34 V CA -0.982 61.163 62.300 -0.259 0.000 0.861 34 V CB 1.925 33.736 31.823 -0.020 0.000 0.985 34 V HN 0.819 nan 8.190 nan 0.000 0.436 35 K N 3.807 124.187 120.400 -0.035 0.000 2.218 35 K HA 0.542 4.861 4.320 -0.001 0.000 0.276 35 K C -0.946 175.558 176.600 -0.159 0.000 1.022 35 K CA -0.026 56.204 56.287 -0.096 0.000 0.946 35 K CB 1.281 33.682 32.500 -0.165 0.000 1.000 35 K HN 0.434 nan 8.250 nan 0.000 0.468 36 V N 5.309 125.072 119.914 -0.251 0.000 2.495 36 V HA 0.394 4.513 4.120 -0.001 0.000 0.298 36 V C -1.283 174.653 176.094 -0.263 0.000 1.031 36 V CA -0.758 61.447 62.300 -0.158 0.000 0.871 36 V CB 1.171 32.957 31.823 -0.061 0.000 0.988 36 V HN 0.617 nan 8.190 nan 0.000 0.432 37 Y N 3.743 124.069 120.300 0.043 0.000 2.332 37 Y HA 0.442 4.991 4.550 -0.001 0.000 0.326 37 Y C 0.761 176.668 175.900 0.011 0.000 0.978 37 Y CA -1.311 56.794 58.100 0.008 0.000 1.205 37 Y CB 1.257 39.692 38.460 -0.042 0.000 1.131 37 Y HN 0.756 nan 8.280 nan 0.000 0.462 38 N N 2.567 121.361 118.700 0.157 0.000 2.725 38 N HA -0.216 4.523 4.740 -0.001 0.000 0.251 38 N C 1.123 176.677 175.510 0.073 0.000 1.031 38 N CA 1.476 54.582 53.050 0.093 0.000 0.720 38 N CB -1.055 37.480 38.487 0.080 0.000 0.930 38 N HN 1.204 nan 8.380 nan 0.000 0.543 39 G N -1.092 107.740 108.800 0.053 0.000 2.205 39 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.261 39 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.261 39 G C -0.188 174.723 174.900 0.019 0.000 0.980 39 G CA 0.699 45.813 45.100 0.025 0.000 0.632 39 G HN 0.568 nan 8.290 nan 0.000 0.533 40 E N 0.374 120.617 120.200 0.071 0.000 2.166 40 E HA 0.549 4.898 4.350 -0.001 0.000 0.275 40 E C 0.449 177.123 176.600 0.123 0.000 0.941 40 E CA -0.688 55.770 56.400 0.096 0.000 0.784 40 E CB 0.933 30.716 29.700 0.139 0.000 1.115 40 E HN 0.332 nan 8.360 nan 0.000 0.399 41 M N 2.958 122.614 119.600 0.093 0.000 2.188 41 M HA 0.185 4.665 4.480 -0.001 0.000 0.354 41 M C -0.393 176.046 176.300 0.232 0.000 1.342 41 M CA -0.290 55.075 55.300 0.107 0.000 1.117 41 M CB 0.256 32.871 32.600 0.025 0.000 1.670 41 M HN 0.408 nan 8.290 nan 0.000 0.466 42 F N 3.916 123.927 119.950 0.102 0.000 2.420 42 F HA 0.186 4.712 4.527 -0.001 0.000 0.352 42 F C 0.943 176.851 175.800 0.181 0.000 1.108 42 F CA -0.241 57.863 58.000 0.173 0.000 1.162 42 F CB 0.502 39.677 39.000 0.292 0.000 1.118 42 F HN 0.859 nan 8.300 nan 0.000 0.510 43 T N 1.831 116.169 114.554 -0.360 0.000 3.760 43 T HA -0.243 4.106 4.350 -0.001 0.000 0.366 43 T C 0.975 175.696 174.700 0.035 0.000 0.761 43 T CA 0.671 62.602 62.100 -0.281 0.000 1.887 43 T CB -2.591 65.982 68.868 -0.492 0.000 1.811 43 T HN 0.752 nan 8.240 nan 0.000 0.749 44 V N 1.003 120.948 119.914 0.051 0.000 2.343 44 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 44 V C 2.357 178.474 176.094 0.038 0.000 1.051 44 V CA 2.669 65.001 62.300 0.052 0.000 1.036 44 V CB -0.666 31.097 31.823 -0.100 0.000 0.654 44 V HN 0.844 nan 8.190 nan 0.000 0.451 45 N N -0.173 118.542 118.700 0.026 0.000 2.223 45 N HA -0.188 4.551 4.740 -0.001 0.000 0.185 45 N C 1.677 177.188 175.510 0.001 0.000 1.016 45 N CA 1.581 54.651 53.050 0.034 0.000 0.863 45 N CB -0.162 38.359 38.487 0.056 0.000 0.983 45 N HN 0.559 nan 8.380 nan 0.000 0.429 46 E N -0.172 120.010 120.200 -0.029 0.000 2.072 46 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 46 E C 1.579 178.111 176.600 -0.112 0.000 0.985 46 E CA 0.886 57.227 56.400 -0.098 0.000 0.801 46 E CB -0.064 29.529 29.700 -0.178 0.000 0.750 46 E HN 0.491 nan 8.360 nan 0.000 0.452 47 H N -0.346 118.718 119.070 -0.010 0.000 2.428 47 H HA 0.020 4.575 4.556 -0.001 0.000 0.296 47 H C 2.125 177.482 175.328 0.048 0.000 1.062 47 H CA 1.037 57.094 56.048 0.015 0.000 1.350 47 H CB 0.083 29.882 29.762 0.062 0.000 1.403 47 H HN 0.190 nan 8.280 nan 0.000 0.533 48 I N 0.705 121.367 120.570 0.152 0.000 2.252 48 I HA -0.215 3.954 4.170 -0.001 0.000 0.245 48 I C 2.031 178.180 176.117 0.053 0.000 1.102 48 I CA 0.944 62.289 61.300 0.075 0.000 1.385 48 I CB -0.100 37.889 38.000 -0.018 0.000 1.064 48 I HN 0.070 nan 8.210 nan 0.000 0.414 49 D N 0.674 121.070 120.400 -0.006 0.000 2.097 49 D HA -0.206 4.433 4.640 -0.001 0.000 0.195 49 D C 2.213 178.532 176.300 0.032 0.000 0.989 49 D CA 1.191 55.178 54.000 -0.022 0.000 0.827 49 D CB -0.271 40.505 40.800 -0.040 0.000 0.966 49 D HN 0.220 nan 8.370 nan 0.000 0.456 50 R N 0.152 120.654 120.500 0.004 0.000 2.115 50 R HA -0.101 4.239 4.340 -0.001 0.000 0.230 50 R C 2.318 178.623 176.300 0.008 0.000 1.111 50 R CA 0.523 56.615 56.100 -0.013 0.000 0.976 50 R CB -0.278 29.979 30.300 -0.071 0.000 0.870 50 R HN 0.105 nan 8.270 nan 0.000 0.445 51 L N -0.096 121.154 121.223 0.044 0.000 2.017 51 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 51 L C 1.601 178.476 176.870 0.008 0.000 1.073 51 L CA 1.748 56.590 54.840 0.002 0.000 0.745 51 L CB -0.506 41.561 42.059 0.014 0.000 0.894 51 L HN 0.143 nan 8.230 nan 0.000 0.432 52 Y N -0.334 119.916 120.300 -0.083 0.000 2.293 52 Y HA -0.092 4.457 4.550 -0.001 0.000 0.291 52 Y C 2.517 178.397 175.900 -0.034 0.000 1.137 52 Y CA 1.056 59.123 58.100 -0.054 0.000 1.202 52 Y CB -1.023 37.409 38.460 -0.046 0.000 0.990 52 Y HN 0.314 nan 8.280 nan 0.000 0.537 53 A N -0.980 121.907 122.820 0.112 0.000 1.898 53 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 53 A C 2.453 180.050 177.584 0.023 0.000 1.181 53 A CA 1.848 53.917 52.037 0.052 0.000 0.620 53 A CB -0.950 18.065 19.000 0.026 0.000 0.819 53 A HN 0.350 nan 8.150 nan 0.000 0.442 54 S N -0.102 115.601 115.700 0.004 0.000 2.356 54 S HA -0.055 4.415 4.470 -0.001 0.000 0.223 54 S C 2.325 176.926 174.600 0.002 0.000 1.032 54 S CA 1.229 59.428 58.200 -0.002 0.000 1.005 54 S CB -0.465 62.717 63.200 -0.029 0.000 0.867 54 S HN 0.785 nan 8.310 nan 0.000 0.449 55 A N 1.247 124.049 122.820 -0.030 0.000 1.902 55 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 55 A C 2.013 179.580 177.584 -0.027 0.000 1.181 55 A CA 1.730 53.735 52.037 -0.054 0.000 0.623 55 A CB -0.637 18.281 19.000 -0.137 0.000 0.818 55 A HN 0.577 nan 8.150 nan 0.000 0.443 56 E N -0.139 120.059 120.200 -0.003 0.000 2.110 56 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 56 E C 1.878 178.496 176.600 0.031 0.000 0.988 56 E CA 1.363 57.775 56.400 0.020 0.000 0.804 56 E CB -0.082 29.643 29.700 0.040 0.000 0.745 56 E HN 0.624 nan 8.360 nan 0.000 0.458 57 K N 0.171 120.590 120.400 0.031 0.000 2.209 57 K HA -0.109 4.210 4.320 -0.001 0.000 0.204 57 K C 1.864 178.507 176.600 0.072 0.000 1.048 57 K CA 1.364 57.676 56.287 0.041 0.000 0.940 57 K CB -0.100 32.418 32.500 0.029 0.000 0.729 57 K HN 0.393 nan 8.250 nan 0.000 0.451 58 I N -2.757 117.857 120.570 0.072 0.000 3.927 58 I HA 0.250 4.420 4.170 -0.001 0.000 0.332 58 I C -0.806 175.338 176.117 0.044 0.000 1.485 58 I CA -0.664 60.699 61.300 0.105 0.000 1.131 58 I CB 0.257 38.324 38.000 0.112 0.000 1.092 58 I HN -0.065 nan 8.210 nan 0.000 0.410 59 R N 1.225 121.747 120.500 0.037 0.000 3.422 59 R HA -0.080 4.259 4.340 -0.001 0.000 0.267 59 R C -0.587 175.634 176.300 -0.131 0.000 1.074 59 R CA 0.566 56.669 56.100 0.004 0.000 0.718 59 R CB -2.244 28.154 30.300 0.163 0.000 1.157 59 R HN 0.535 nan 8.270 nan 0.000 0.440 60 I N 0.654 121.149 120.570 -0.125 0.000 2.331 60 I HA 0.134 4.303 4.170 -0.001 0.000 0.292 60 I C 0.600 176.651 176.117 -0.110 0.000 0.998 60 I CA -0.314 60.895 61.300 -0.152 0.000 1.267 60 I CB 1.838 39.758 38.000 -0.134 0.000 1.386 60 I HN 0.012 nan 8.210 nan 0.000 0.476 61 T N 7.464 121.958 114.554 -0.100 0.000 2.738 61 T HA 0.444 4.793 4.350 -0.001 0.000 0.298 61 T C 0.222 174.854 174.700 -0.113 0.000 0.962 61 T CA -0.339 61.716 62.100 -0.075 0.000 0.972 61 T CB 0.215 69.059 68.868 -0.040 0.000 0.928 61 T HN 0.270 nan 8.240 nan 0.000 0.474 62 I N 6.778 127.253 120.570 -0.157 0.000 2.517 62 I HA 0.124 4.294 4.170 -0.001 0.000 0.285 62 I C -0.665 175.363 176.117 -0.149 0.000 1.106 62 I CA -1.796 59.377 61.300 -0.211 0.000 1.402 62 I CB 1.117 38.855 38.000 -0.436 0.000 1.399 62 I HN 0.459 nan 8.210 nan 0.000 0.535 63 P HA -0.135 nan 4.420 nan 0.000 0.231 63 P C -0.460 176.708 177.300 -0.221 0.000 1.158 63 P CA 1.280 64.186 63.100 -0.325 0.000 0.763 63 P CB 0.047 31.461 31.700 -0.477 0.000 0.805 64 Y N -0.065 120.338 120.300 0.172 0.000 2.509 64 Y HA 0.369 4.918 4.550 -0.001 0.000 0.341 64 Y C 1.497 177.586 175.900 0.314 0.000 1.038 64 Y CA -1.692 56.532 58.100 0.207 0.000 1.089 64 Y CB 0.255 38.837 38.460 0.205 0.000 1.241 64 Y HN -0.259 nan 8.280 nan 0.000 0.468 65 T N -2.089 112.699 114.554 0.388 0.000 2.754 65 T HA 0.253 4.603 4.350 -0.001 0.000 0.286 65 T C 0.857 175.711 174.700 0.255 0.000 0.997 65 T CA -0.706 61.547 62.100 0.256 0.000 0.982 65 T CB 0.816 69.763 68.868 0.132 0.000 1.027 65 T HN 0.659 nan 8.240 nan 0.000 0.529 66 K N 0.151 120.541 120.400 -0.017 0.000 2.148 66 K HA -0.092 4.227 4.320 -0.001 0.000 0.204 66 K C 1.751 178.420 176.600 0.115 0.000 1.050 66 K CA 1.344 57.574 56.287 -0.095 0.000 0.942 66 K CB -0.133 32.169 32.500 -0.331 0.000 0.724 66 K HN 0.554 nan 8.250 nan 0.000 0.446 67 D N 1.016 121.465 120.400 0.082 0.000 2.117 67 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 67 D C 1.843 178.207 176.300 0.108 0.000 0.982 67 D CA 1.174 55.216 54.000 0.070 0.000 0.828 67 D CB 0.036 40.843 40.800 0.011 0.000 0.967 67 D HN -0.014 nan 8.370 nan 0.000 0.464 68 K N 0.354 120.827 120.400 0.122 0.000 2.025 68 K HA -0.103 4.217 4.320 -0.001 0.000 0.207 68 K C 1.918 178.571 176.600 0.089 0.000 1.049 68 K CA 0.711 57.036 56.287 0.062 0.000 0.933 68 K CB -0.829 31.691 32.500 0.033 0.000 0.714 68 K HN 0.005 nan 8.250 nan 0.000 0.438 69 F N 0.797 120.812 119.950 0.108 0.000 2.171 69 F HA -0.148 4.379 4.527 -0.001 0.000 0.300 69 F C 2.304 178.136 175.800 0.052 0.000 1.090 69 F CA 2.128 60.190 58.000 0.105 0.000 1.293 69 F CB -0.549 38.594 39.000 0.239 0.000 1.013 69 F HN 0.364 nan 8.300 nan 0.000 0.486 70 H N -0.920 118.293 119.070 0.238 0.000 2.321 70 H HA -0.201 4.355 4.556 -0.001 0.000 0.300 70 H C 2.457 177.838 175.328 0.088 0.000 1.087 70 H CA 1.905 58.037 56.048 0.141 0.000 1.319 70 H CB -0.134 29.683 29.762 0.091 0.000 1.379 70 H HN 0.353 nan 8.280 nan 0.000 0.501 71 Q N 0.189 120.133 119.800 0.240 0.000 2.135 71 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 71 Q C 2.281 178.319 176.000 0.063 0.000 0.981 71 Q CA 1.624 57.495 55.803 0.113 0.000 0.856 71 Q CB 0.030 28.773 28.738 0.008 0.000 0.902 71 Q HN 0.552 nan 8.270 nan 0.000 0.425 72 L N 0.017 121.224 121.223 -0.026 0.000 2.056 72 L HA -0.197 4.143 4.340 -0.001 0.000 0.207 72 L C 2.327 179.152 176.870 -0.074 0.000 1.078 72 L CA 0.779 55.550 54.840 -0.116 0.000 0.749 72 L CB -0.352 41.530 42.059 -0.295 0.000 0.901 72 L HN 0.310 nan 8.230 nan 0.000 0.433 73 L N -1.092 120.098 121.223 -0.056 0.000 2.083 73 L HA -0.269 4.071 4.340 -0.001 0.000 0.209 73 L C 2.582 179.450 176.870 -0.002 0.000 1.083 73 L CA 1.336 56.134 54.840 -0.070 0.000 0.752 73 L CB -0.638 41.346 42.059 -0.125 0.000 0.899 73 L HN 0.320 nan 8.230 nan 0.000 0.433 74 H N 0.168 119.243 119.070 0.008 0.000 2.321 74 H HA -0.177 4.379 4.556 -0.001 0.000 0.300 74 H C 2.216 177.544 175.328 0.000 0.000 1.087 74 H CA 1.912 57.979 56.048 0.031 0.000 1.319 74 H CB 0.265 30.074 29.762 0.078 0.000 1.379 74 H HN 0.307 nan 8.280 nan 0.000 0.501 75 E N -0.185 120.103 120.200 0.147 0.000 2.110 75 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 75 E C 2.134 178.734 176.600 0.000 0.000 0.988 75 E CA 0.989 57.421 56.400 0.052 0.000 0.804 75 E CB -0.081 29.614 29.700 -0.007 0.000 0.745 75 E HN 0.337 nan 8.360 nan 0.000 0.458 76 L N 0.769 121.990 121.223 -0.003 0.000 2.017 76 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 76 L C 2.243 179.119 176.870 0.010 0.000 1.073 76 L CA 1.400 56.245 54.840 0.008 0.000 0.745 76 L CB -0.292 41.779 42.059 0.021 0.000 0.894 76 L HN -0.050 nan 8.230 nan 0.000 0.432 77 V N -0.499 119.402 119.914 -0.022 0.000 2.343 77 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 77 V C 2.550 178.629 176.094 -0.025 0.000 1.051 77 V CA 2.015 64.291 62.300 -0.041 0.000 1.036 77 V CB -0.614 31.135 31.823 -0.124 0.000 0.654 77 V HN 0.534 nan 8.190 nan 0.000 0.451 78 E N -0.045 120.144 120.200 -0.018 0.000 2.031 78 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 78 E C 2.331 178.924 176.600 -0.012 0.000 0.994 78 E CA 1.053 57.460 56.400 0.010 0.000 0.800 78 E CB 0.013 29.753 29.700 0.067 0.000 0.752 78 E HN 0.381 nan 8.360 nan 0.000 0.447 79 K N 0.570 120.937 120.400 -0.055 0.000 2.147 79 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 79 K C 1.531 178.129 176.600 -0.004 0.000 1.049 79 K CA 0.777 56.977 56.287 -0.145 0.000 0.936 79 K CB -0.223 32.055 32.500 -0.370 0.000 0.722 79 K HN 0.188 nan 8.250 nan 0.000 0.446 80 N N 1.097 119.839 118.700 0.069 0.000 2.412 80 N HA -0.047 4.692 4.740 -0.001 0.000 0.184 80 N C -0.636 174.922 175.510 0.081 0.000 1.101 80 N CA 0.130 53.262 53.050 0.136 0.000 0.881 80 N CB 0.386 38.953 38.487 0.133 0.000 0.969 80 N HN 0.206 nan 8.380 nan 0.000 0.459 81 E N 0.521 120.749 120.200 0.047 0.000 2.252 81 E HA -0.211 4.138 4.350 -0.001 0.000 0.218 81 E C -0.827 175.789 176.600 0.027 0.000 1.253 81 E CA 0.007 56.428 56.400 0.034 0.000 0.705 81 E CB -1.272 28.453 29.700 0.042 0.000 1.172 81 E HN 0.182 nan 8.360 nan 0.000 0.369 82 L N 0.907 122.139 121.223 0.015 0.000 2.313 82 L HA 0.191 4.531 4.340 -0.001 0.000 0.282 82 L C 1.011 177.884 176.870 0.005 0.000 1.092 82 L CA 0.547 55.390 54.840 0.005 0.000 0.831 82 L CB 0.823 42.876 42.059 -0.009 0.000 1.159 82 L HN 0.261 nan 8.230 nan 0.000 0.442 83 N N 2.170 120.877 118.700 0.012 0.000 2.335 83 N HA 0.087 4.826 4.740 -0.001 0.000 0.197 83 N C -0.521 175.004 175.510 0.026 0.000 1.045 83 N CA 0.493 53.557 53.050 0.024 0.000 0.928 83 N CB 0.554 39.059 38.487 0.030 0.000 1.118 83 N HN 0.627 nan 8.380 nan 0.000 0.471 84 T N 0.168 114.736 114.554 0.023 0.000 2.840 84 T HA 0.658 5.008 4.350 -0.001 0.000 0.287 84 T C -0.253 174.442 174.700 -0.009 0.000 0.991 84 T CA -0.545 61.566 62.100 0.019 0.000 0.964 84 T CB 1.703 70.617 68.868 0.077 0.000 0.954 84 T HN 0.562 nan 8.240 nan 0.000 0.438 85 G N 2.056 110.826 108.800 -0.050 0.000 2.498 85 G HA2 0.446 4.405 3.960 -0.001 0.000 0.181 85 G HA3 0.446 4.405 3.960 -0.001 0.000 0.181 85 G C -1.651 173.244 174.900 -0.009 0.000 1.169 85 G CA -0.697 44.379 45.100 -0.039 0.000 0.992 85 G HN 0.975 nan 8.290 nan 0.000 0.490 86 H N -1.033 118.010 119.070 -0.045 0.000 3.008 86 H HA 0.706 5.261 4.556 -0.001 0.000 0.354 86 H C -1.583 173.737 175.328 -0.014 0.000 1.252 86 H CA -0.928 55.093 56.048 -0.045 0.000 1.117 86 H CB 1.620 31.359 29.762 -0.037 0.000 1.857 86 H HN 0.529 nan 8.280 nan 0.000 0.547 87 I N 1.925 122.592 120.570 0.162 0.000 2.377 87 I HA 0.201 4.370 4.170 -0.001 0.000 0.293 87 I C -1.087 175.177 176.117 0.245 0.000 0.987 87 I CA -0.941 60.455 61.300 0.160 0.000 1.185 87 I CB 1.464 39.599 38.000 0.225 0.000 1.341 87 I HN 0.464 nan 8.210 nan 0.000 0.455 88 Y N 8.288 128.573 120.300 -0.025 0.000 2.364 88 Y HA 0.679 5.229 4.550 -0.001 0.000 0.340 88 Y C -1.300 174.660 175.900 0.100 0.000 0.975 88 Y CA -1.155 56.881 58.100 -0.106 0.000 1.089 88 Y CB 1.162 39.401 38.460 -0.369 0.000 1.192 88 Y HN 0.412 nan 8.280 nan 0.000 0.454 89 F N 3.359 122.899 119.950 -0.683 0.000 2.619 89 F HA 0.705 5.232 4.527 -0.001 0.000 0.308 89 F C -1.552 174.002 175.800 -0.411 0.000 1.097 89 F CA -1.047 56.740 58.000 -0.355 0.000 0.953 89 F CB 1.488 40.514 39.000 0.044 0.000 1.287 89 F HN 0.567 nan 8.300 nan 0.000 0.446 90 Q N 0.886 120.709 119.800 0.040 0.000 2.501 90 Q HA 0.894 5.233 4.340 -0.001 0.000 0.288 90 Q C -2.255 173.868 176.000 0.205 0.000 1.051 90 Q CA -1.313 54.540 55.803 0.084 0.000 0.788 90 Q CB 3.032 31.840 28.738 0.117 0.000 1.469 90 Q HN 0.651 nan 8.270 nan 0.000 0.416 91 V N 0.968 120.976 119.914 0.156 0.000 2.686 91 V HA 0.648 4.767 4.120 -0.001 0.000 0.306 91 V C -0.388 175.761 176.094 0.093 0.000 1.065 91 V CA -0.328 62.052 62.300 0.133 0.000 0.894 91 V CB 1.645 33.518 31.823 0.084 0.000 1.004 91 V HN 1.010 nan 8.190 nan 0.000 0.424 92 T N 0.673 115.280 114.554 0.089 0.000 2.950 92 T HA 0.472 4.821 4.350 -0.001 0.000 0.288 92 T C 0.779 175.496 174.700 0.028 0.000 1.035 92 T CA -0.699 61.444 62.100 0.071 0.000 1.028 92 T CB 2.083 71.011 68.868 0.099 0.000 1.109 92 T HN 0.550 nan 8.240 nan 0.000 0.514 93 R N 0.321 120.820 120.500 -0.001 0.000 2.241 93 R HA 0.253 4.592 4.340 -0.001 0.000 0.224 93 R C 1.110 177.400 176.300 -0.017 0.000 1.101 93 R CA 1.289 57.355 56.100 -0.057 0.000 0.995 93 R CB -0.783 29.443 30.300 -0.124 0.000 0.870 93 R HN 1.107 nan 8.270 nan 0.000 0.463 94 G N -1.584 107.235 108.800 0.033 0.000 2.343 94 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.562 94 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.562 94 G C -1.107 173.836 174.900 0.072 0.000 1.269 94 G CA -0.585 44.544 45.100 0.049 0.000 1.011 94 G HN 0.076 nan 8.290 nan 0.000 0.498 95 T N 0.560 115.156 114.554 0.070 0.000 2.795 95 T HA 0.760 5.109 4.350 -0.001 0.000 0.282 95 T C -0.058 174.684 174.700 0.070 0.000 0.980 95 T CA 0.467 62.612 62.100 0.075 0.000 1.012 95 T CB 1.362 70.273 68.868 0.072 0.000 0.936 95 T HN 1.213 nan 8.240 nan 0.000 0.457 96 S N 2.649 118.399 115.700 0.083 0.000 2.567 96 S HA 0.555 5.025 4.470 -0.001 0.000 0.270 96 S C -2.893 171.761 174.600 0.091 0.000 1.152 96 S CA -1.283 56.965 58.200 0.081 0.000 0.835 96 S CB 1.515 64.767 63.200 0.087 0.000 1.115 96 S HN 0.429 nan 8.310 nan 0.000 0.459 97 P HA 0.103 nan 4.420 nan 0.000 0.267 97 P C -0.666 176.699 177.300 0.109 0.000 1.205 97 P CA -0.205 62.941 63.100 0.077 0.000 0.765 97 P CB 0.130 31.868 31.700 0.063 0.000 0.828 98 R N 2.561 123.129 120.500 0.112 0.000 2.501 98 R HA 0.244 4.583 4.340 -0.001 0.000 0.319 98 R C -0.592 175.825 176.300 0.195 0.000 0.913 98 R CA 0.478 56.681 56.100 0.172 0.000 1.104 98 R CB -0.598 29.752 30.300 0.083 0.000 0.901 98 R HN 0.625 nan 8.270 nan 0.000 0.407 99 A N 3.882 126.844 122.820 0.237 0.000 2.555 99 A HA 0.253 4.572 4.320 -0.001 0.000 0.297 99 A C -0.704 176.863 177.584 -0.028 0.000 1.060 99 A CA -0.834 51.292 52.037 0.149 0.000 0.710 99 A CB 1.016 20.082 19.000 0.110 0.000 1.282 99 A HN 0.909 nan 8.150 nan 0.000 0.399 100 H N 1.081 120.078 119.070 -0.123 0.000 2.353 100 H HA -0.103 4.452 4.556 -0.001 0.000 0.300 100 H C 1.684 176.859 175.328 -0.256 0.000 1.090 100 H CA 2.194 58.010 56.048 -0.386 0.000 1.327 100 H CB 0.143 29.779 29.762 -0.210 0.000 1.383 100 H HN 0.751 nan 8.280 nan 0.000 0.508 101 Q N 1.235 121.040 119.800 0.007 0.000 2.492 101 Q HA -0.049 4.290 4.340 -0.001 0.000 0.238 101 Q C -0.363 175.720 176.000 0.138 0.000 1.045 101 Q CA -0.264 55.529 55.803 -0.016 0.000 0.934 101 Q CB 0.262 28.965 28.738 -0.058 0.000 1.276 101 Q HN 0.142 nan 8.270 nan 0.000 0.521 102 F N 1.239 121.164 119.950 -0.042 0.000 2.595 102 F HA 0.195 4.722 4.527 -0.001 0.000 0.359 102 F C -1.509 174.286 175.800 -0.009 0.000 1.147 102 F CA -1.747 56.237 58.000 -0.027 0.000 1.341 102 F CB -1.143 37.849 39.000 -0.013 0.000 1.104 102 F HN 0.456 nan 8.300 nan 0.000 0.603 103 P HA 0.131 nan 4.420 nan 0.000 0.293 103 P C -0.823 176.537 177.300 0.101 0.000 1.298 103 P CA -0.596 62.569 63.100 0.109 0.000 0.757 103 P CB 0.440 32.184 31.700 0.072 0.000 1.262 104 E N 0.023 120.265 120.200 0.069 0.000 2.344 104 E HA 0.028 4.377 4.350 -0.001 0.000 0.270 104 E C 0.421 177.049 176.600 0.047 0.000 1.021 104 E CA 0.183 56.617 56.400 0.056 0.000 0.887 104 E CB -0.211 29.514 29.700 0.042 0.000 0.997 104 E HN 0.302 nan 8.360 nan 0.000 0.429 105 N N 0.930 119.658 118.700 0.048 0.000 2.659 105 N HA -0.165 4.574 4.740 -0.001 0.000 0.194 105 N C 1.373 176.892 175.510 0.016 0.000 1.140 105 N CA 1.210 54.279 53.050 0.033 0.000 0.936 105 N CB -0.011 38.498 38.487 0.037 0.000 0.970 105 N HN 0.519 nan 8.380 nan 0.000 0.449 106 T N -3.014 111.551 114.554 0.018 0.000 3.023 106 T HA 0.057 4.407 4.350 -0.001 0.000 0.266 106 T C 0.851 175.554 174.700 0.006 0.000 1.093 106 T CA -0.016 62.090 62.100 0.011 0.000 1.129 106 T CB -0.199 68.678 68.868 0.015 0.000 0.899 106 T HN -0.167 nan 8.240 nan 0.000 0.491 107 V N 2.779 122.699 119.914 0.009 0.000 2.585 107 V HA 0.155 4.274 4.120 -0.001 0.000 0.296 107 V C 0.438 176.526 176.094 -0.010 0.000 1.035 107 V CA -0.175 62.130 62.300 0.007 0.000 1.084 107 V CB 0.268 32.101 31.823 0.017 0.000 0.953 107 V HN 0.439 nan 8.190 nan 0.000 0.483 108 K N 5.882 126.276 120.400 -0.010 0.000 2.118 108 K HA 0.446 4.765 4.320 -0.001 0.000 0.267 108 K C -2.542 174.047 176.600 -0.019 0.000 0.991 108 K CA -1.634 54.636 56.287 -0.029 0.000 0.916 108 K CB 0.908 33.387 32.500 -0.034 0.000 1.041 108 K HN 0.388 nan 8.250 nan 0.000 0.455 109 P HA 0.051 nan 4.420 nan 0.000 0.271 109 P C -0.960 176.358 177.300 0.030 0.000 1.218 109 P CA -0.373 62.715 63.100 -0.020 0.000 0.780 109 P CB 0.647 32.309 31.700 -0.063 0.000 0.901 110 V N 4.738 124.702 119.914 0.084 0.000 2.370 110 V HA 0.344 4.463 4.120 -0.001 0.000 0.283 110 V C 0.291 176.500 176.094 0.191 0.000 1.023 110 V CA -0.324 62.073 62.300 0.162 0.000 0.857 110 V CB 0.908 32.845 31.823 0.191 0.000 0.985 110 V HN 0.389 nan 8.190 nan 0.000 0.443 111 I N 6.032 126.748 120.570 0.244 0.000 2.378 111 I HA 0.483 4.652 4.170 -0.001 0.000 0.291 111 I C -0.723 175.574 176.117 0.300 0.000 0.992 111 I CA -0.380 61.078 61.300 0.263 0.000 1.154 111 I CB 1.577 39.726 38.000 0.249 0.000 1.315 111 I HN 0.319 nan 8.210 nan 0.000 0.448 112 I N 4.834 125.571 120.570 0.279 0.000 2.498 112 I HA 0.644 4.813 4.170 -0.001 0.000 0.290 112 I C 0.198 176.517 176.117 0.336 0.000 1.032 112 I CA -0.297 61.168 61.300 0.275 0.000 1.073 112 I CB 1.758 39.897 38.000 0.232 0.000 1.251 112 I HN 0.662 nan 8.210 nan 0.000 0.426 113 G N 6.100 115.109 108.800 0.349 0.000 2.719 113 G HA2 0.688 4.647 3.960 -0.001 0.000 0.298 113 G HA3 0.688 4.647 3.960 -0.001 0.000 0.298 113 G C -1.908 173.248 174.900 0.428 0.000 1.411 113 G CA -0.372 44.951 45.100 0.373 0.000 0.991 113 G HN 0.536 nan 8.290 nan 0.000 0.509 114 Y N -1.109 119.342 120.300 0.253 0.000 2.670 114 Y HA 0.848 5.398 4.550 -0.001 0.000 0.334 114 Y C -0.070 175.930 175.900 0.166 0.000 1.185 114 Y CA -1.062 57.144 58.100 0.176 0.000 1.053 114 Y CB 1.067 39.608 38.460 0.134 0.000 1.298 114 Y HN 0.796 nan 8.280 nan 0.000 0.459 115 T N -0.603 114.065 114.554 0.190 0.000 2.949 115 T HA 0.716 5.065 4.350 -0.001 0.000 0.287 115 T C -1.166 173.530 174.700 -0.006 0.000 1.034 115 T CA -0.933 61.178 62.100 0.019 0.000 1.018 115 T CB 2.151 71.040 68.868 0.034 0.000 1.135 115 T HN 0.930 nan 8.240 nan 0.000 0.532 116 K N 0.689 120.971 120.400 -0.197 0.000 2.589 116 K HA 0.204 4.523 4.320 -0.001 0.000 0.253 116 K C -1.115 175.348 176.600 -0.228 0.000 0.974 116 K CA -0.490 55.668 56.287 -0.215 0.000 0.835 116 K CB 1.726 34.028 32.500 -0.331 0.000 1.272 116 K HN 0.643 nan 8.250 nan 0.000 0.444 117 E N 2.404 122.549 120.200 -0.091 0.000 2.344 117 E HA 0.072 4.421 4.350 -0.001 0.000 0.270 117 E C -0.944 175.638 176.600 -0.030 0.000 1.021 117 E CA 0.160 56.531 56.400 -0.048 0.000 0.887 117 E CB 1.053 30.748 29.700 -0.009 0.000 0.997 117 E HN 0.528 nan 8.360 nan 0.000 0.429 118 N N 3.141 121.843 118.700 0.003 0.000 2.697 118 N HA 0.174 4.914 4.740 -0.001 0.000 0.271 118 N C -2.857 172.697 175.510 0.073 0.000 1.149 118 N CA -1.029 52.056 53.050 0.059 0.000 0.939 118 N CB 1.564 40.130 38.487 0.131 0.000 1.534 118 N HN 0.101 nan 8.380 nan 0.000 0.556 119 P HA 0.172 nan 4.420 nan 0.000 0.272 119 P C -0.681 176.677 177.300 0.096 0.000 1.230 119 P CA -0.178 62.968 63.100 0.078 0.000 0.788 119 P CB 0.976 32.713 31.700 0.061 0.000 0.949 120 R N 1.877 122.446 120.500 0.115 0.000 2.679 120 R HA 0.129 4.468 4.340 -0.001 0.000 0.268 120 R C -1.477 174.871 176.300 0.080 0.000 1.044 120 R CA -1.084 55.092 56.100 0.126 0.000 1.105 120 R CB -0.523 29.864 30.300 0.145 0.000 0.989 120 R HN 0.435 nan 8.270 nan 0.000 0.447 121 P HA 0.043 nan 4.420 nan 0.000 0.220 121 P C 0.411 177.710 177.300 -0.001 0.000 1.806 121 P CA 0.118 63.236 63.100 0.030 0.000 0.976 121 P CB 0.078 31.792 31.700 0.022 0.000 1.952 122 L N 0.278 121.507 121.223 0.009 0.000 2.043 122 L HA -0.209 4.131 4.340 -0.001 0.000 0.212 122 L C 2.648 179.504 176.870 -0.024 0.000 1.075 122 L CA 1.751 56.588 54.840 -0.006 0.000 0.752 122 L CB -0.738 41.322 42.059 0.003 0.000 0.891 122 L HN 0.247 nan 8.230 nan 0.000 0.432 123 E N 0.339 120.525 120.200 -0.023 0.000 2.085 123 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 123 E C 1.843 178.408 176.600 -0.058 0.000 0.994 123 E CA 1.354 57.734 56.400 -0.033 0.000 0.801 123 E CB 0.096 29.782 29.700 -0.024 0.000 0.743 123 E HN 0.533 nan 8.360 nan 0.000 0.453 124 N N 0.320 118.968 118.700 -0.087 0.000 2.300 124 N HA -0.074 4.666 4.740 -0.001 0.000 0.179 124 N C 2.035 177.472 175.510 -0.122 0.000 1.016 124 N CA 0.612 53.574 53.050 -0.145 0.000 0.876 124 N CB -0.009 38.316 38.487 -0.270 0.000 0.979 124 N HN 0.263 nan 8.380 nan 0.000 0.432 125 L N 1.062 122.230 121.223 -0.092 0.000 2.201 125 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 125 L C 2.465 179.291 176.870 -0.073 0.000 1.105 125 L CA 1.052 55.841 54.840 -0.086 0.000 0.775 125 L CB -0.206 41.812 42.059 -0.069 0.000 0.913 125 L HN 0.238 nan 8.230 nan 0.000 0.440 126 E N 0.096 120.261 120.200 -0.059 0.000 2.057 126 E HA -0.118 4.231 4.350 -0.001 0.000 0.190 126 E C 2.012 178.586 176.600 -0.044 0.000 0.969 126 E CA 0.371 56.742 56.400 -0.048 0.000 0.812 126 E CB 0.351 30.029 29.700 -0.038 0.000 0.777 126 E HN 0.187 nan 8.360 nan 0.000 0.455 127 K N 0.202 120.574 120.400 -0.046 0.000 2.186 127 K HA 0.122 4.442 4.320 -0.001 0.000 0.202 127 K C 0.876 177.452 176.600 -0.040 0.000 1.052 127 K CA 0.882 57.145 56.287 -0.039 0.000 0.965 127 K CB 0.364 32.841 32.500 -0.038 0.000 0.746 127 K HN 0.312 nan 8.250 nan 0.000 0.457 128 G N 0.870 109.635 108.800 -0.059 0.000 2.707 128 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.686 128 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.686 128 G C -0.414 174.444 174.900 -0.071 0.000 1.315 128 G CA -0.393 44.677 45.100 -0.051 0.000 0.832 128 G HN 0.267 nan 8.290 nan 0.000 0.573 129 V N -3.160 116.720 119.914 -0.056 0.000 3.156 129 V HA 0.971 5.090 4.120 -0.001 0.000 0.311 129 V C -0.008 176.097 176.094 0.017 0.000 1.208 129 V CA -1.215 61.057 62.300 -0.047 0.000 1.063 129 V CB 1.973 33.724 31.823 -0.121 0.000 1.098 129 V HN 1.000 nan 8.190 nan 0.000 0.452 130 K N 0.800 121.226 120.400 0.043 0.000 2.164 130 K HA 0.879 5.198 4.320 -0.001 0.000 0.258 130 K C -0.409 176.224 176.600 0.055 0.000 0.951 130 K CA -0.137 56.170 56.287 0.032 0.000 0.844 130 K CB 1.964 34.475 32.500 0.018 0.000 1.099 130 K HN 1.154 nan 8.250 nan 0.000 0.435 131 A N 1.074 123.891 122.820 -0.005 0.000 2.486 131 A HA 0.779 5.098 4.320 -0.001 0.000 0.289 131 A C -0.935 176.570 177.584 -0.132 0.000 1.176 131 A CA -0.596 51.419 52.037 -0.037 0.000 0.757 131 A CB 2.084 21.054 19.000 -0.050 0.000 1.337 131 A HN 0.564 nan 8.150 nan 0.000 0.423 132 T N -0.767 113.698 114.554 -0.148 0.000 2.900 132 T HA 0.622 4.971 4.350 -0.001 0.000 0.303 132 T C -1.745 172.874 174.700 -0.135 0.000 1.142 132 T CA -0.350 61.649 62.100 -0.169 0.000 1.007 132 T CB 0.453 69.303 68.868 -0.031 0.000 1.156 132 T HN 0.387 nan 8.240 nan 0.000 0.490 133 F N 2.568 122.561 119.950 0.072 0.000 2.404 133 F HA 0.639 5.166 4.527 -0.000 0.000 0.345 133 F C 0.229 176.128 175.800 0.166 0.000 1.110 133 F CA -0.635 57.434 58.000 0.115 0.000 1.130 133 F CB 1.426 40.445 39.000 0.032 0.000 1.129 133 F HN 0.228 nan 8.300 nan 0.000 0.500 134 V N 2.793 122.941 119.914 0.390 0.000 2.638 134 V HA 0.232 4.352 4.120 -0.001 0.000 0.306 134 V C -0.159 175.920 176.094 -0.024 0.000 1.052 134 V CA -1.319 61.088 62.300 0.178 0.000 0.885 134 V CB 1.791 33.669 31.823 0.092 0.000 0.999 134 V HN 0.688 nan 8.190 nan 0.000 0.424 135 E N 2.625 122.707 120.200 -0.197 0.000 2.415 135 E HA -0.008 4.341 4.350 -0.001 0.000 0.263 135 E C -0.614 175.817 176.600 -0.282 0.000 0.995 135 E CA -0.216 55.868 56.400 -0.525 0.000 0.915 135 E CB 0.622 30.151 29.700 -0.286 0.000 0.951 135 E HN 0.692 nan 8.360 nan 0.000 0.449 136 D N 4.760 124.979 120.400 -0.301 0.000 2.365 136 D HA 0.069 4.709 4.640 -0.001 0.000 0.237 136 D C 0.441 176.685 176.300 -0.093 0.000 1.190 136 D CA -0.201 53.714 54.000 -0.142 0.000 0.867 136 D CB 0.276 41.002 40.800 -0.123 0.000 1.050 136 D HN 0.512 nan 8.370 nan 0.000 0.491 137 I N 0.590 121.130 120.570 -0.050 0.000 3.877 137 I HA 0.323 4.492 4.170 -0.001 0.000 0.332 137 I C 0.569 176.700 176.117 0.024 0.000 1.525 137 I CA -0.764 60.523 61.300 -0.020 0.000 1.146 137 I CB 0.170 38.157 38.000 -0.022 0.000 1.137 137 I HN -0.109 nan 8.210 nan 0.000 0.424 138 R N 1.784 122.313 120.500 0.049 0.000 2.738 138 R HA 0.202 4.542 4.340 -0.001 0.000 0.275 138 R C -0.067 176.371 176.300 0.231 0.000 1.121 138 R CA -0.593 55.588 56.100 0.135 0.000 1.207 138 R CB 0.266 30.665 30.300 0.164 0.000 1.141 138 R HN 0.464 nan 8.270 nan 0.000 0.571 139 W N 1.144 122.435 121.300 -0.015 0.000 1.992 139 W HA 0.093 4.752 4.660 -0.002 0.000 0.360 139 W C -0.027 176.483 176.519 -0.016 0.000 1.369 139 W CA -0.801 56.538 57.345 -0.010 0.000 1.403 139 W CB -0.347 29.115 29.460 0.004 0.000 1.215 139 W HN 0.438 nan 8.180 nan 0.000 0.643 140 L N 1.936 123.100 121.223 -0.098 0.000 2.645 140 L HA 0.186 4.526 4.340 -0.001 0.000 0.234 140 L C 1.133 177.668 176.870 -0.559 0.000 1.165 140 L CA 0.227 54.907 54.840 -0.267 0.000 0.944 140 L CB -0.653 41.318 42.059 -0.146 0.000 1.149 140 L HN 0.220 nan 8.230 nan 0.000 0.446 141 R N -0.782 118.988 120.500 -1.218 0.000 2.881 141 R HA 0.219 4.558 4.340 -0.001 0.000 0.331 141 R C 0.568 176.383 176.300 -0.808 0.000 1.207 141 R CA -0.184 55.221 56.100 -1.158 0.000 1.265 141 R CB -0.084 29.302 30.300 -1.524 0.000 1.351 141 R HN 0.157 nan 8.270 nan 0.000 0.613 142 C N 0.835 119.895 119.300 -0.401 0.000 2.449 142 C HA -0.071 4.388 4.460 -0.001 0.000 0.283 142 C C 1.949 176.915 174.990 -0.039 0.000 1.453 142 C CA 0.699 59.676 59.018 -0.068 0.000 1.779 142 C CB -0.534 27.182 27.740 -0.039 0.000 1.779 142 C HN 0.578 nan 8.230 nan 0.000 0.546 143 D N 0.835 121.171 120.400 -0.108 0.000 2.312 143 D HA -0.048 4.591 4.640 -0.001 0.000 0.211 143 D C 0.614 176.899 176.300 -0.025 0.000 0.964 143 D CA 0.665 54.626 54.000 -0.065 0.000 0.877 143 D CB -0.134 40.616 40.800 -0.083 0.000 0.924 143 D HN 0.426 nan 8.370 nan 0.000 0.515 144 I N 1.163 121.739 120.570 0.009 0.000 2.342 144 I HA 0.094 4.263 4.170 -0.001 0.000 0.291 144 I C 0.652 176.852 176.117 0.138 0.000 1.010 144 I CA -0.538 60.810 61.300 0.081 0.000 1.308 144 I CB 1.231 39.329 38.000 0.163 0.000 1.400 144 I HN -0.368 nan 8.210 nan 0.000 0.488 145 K N 5.748 126.178 120.400 0.049 0.000 2.307 145 K HA 0.142 4.461 4.320 -0.001 0.000 0.240 145 K C 0.280 176.952 176.600 0.119 0.000 1.214 145 K CA -0.174 56.116 56.287 0.006 0.000 1.149 145 K CB 0.194 32.537 32.500 -0.262 0.000 1.668 145 K HN 0.722 nan 8.250 nan 0.000 0.314 146 S N 0.338 116.192 115.700 0.257 0.000 2.707 146 S HA 0.284 4.753 4.470 -0.001 0.000 0.276 146 S C 1.060 175.824 174.600 0.272 0.000 1.179 146 S CA -0.808 57.543 58.200 0.252 0.000 0.992 146 S CB 0.794 64.119 63.200 0.207 0.000 1.030 146 S HN 0.443 nan 8.310 nan 0.000 0.554 147 L N 0.587 121.909 121.223 0.165 0.000 2.610 147 L HA 0.160 4.499 4.340 -0.001 0.000 0.232 147 L C 0.827 177.684 176.870 -0.023 0.000 1.149 147 L CA 0.190 55.072 54.840 0.070 0.000 0.872 147 L CB -0.766 41.337 42.059 0.072 0.000 0.992 147 L HN 0.651 nan 8.230 nan 0.000 0.447 148 N N 1.378 120.036 118.700 -0.070 0.000 2.549 148 N HA 0.134 4.874 4.740 -0.001 0.000 0.267 148 N C 0.215 175.642 175.510 -0.137 0.000 1.182 148 N CA -0.008 52.933 53.050 -0.182 0.000 1.019 148 N CB 0.562 38.796 38.487 -0.421 0.000 1.380 148 N HN 0.308 nan 8.380 nan 0.000 0.505 149 L N 2.388 123.552 121.223 -0.098 0.000 3.122 149 L HA 0.113 4.452 4.340 -0.001 0.000 0.274 149 L C 1.509 178.335 176.870 -0.074 0.000 1.222 149 L CA -0.101 54.699 54.840 -0.067 0.000 1.028 149 L CB 0.333 42.349 42.059 -0.072 0.000 1.386 149 L HN 0.396 nan 8.230 nan 0.000 0.578 150 L N 0.621 121.790 121.223 -0.090 0.000 2.131 150 L HA -0.009 4.330 4.340 -0.001 0.000 0.210 150 L C 2.212 179.047 176.870 -0.058 0.000 1.092 150 L CA 2.042 56.836 54.840 -0.078 0.000 0.759 150 L CB -0.707 41.302 42.059 -0.084 0.000 0.903 150 L HN 0.234 nan 8.230 nan 0.000 0.435 151 G N -1.278 107.493 108.800 -0.049 0.000 2.402 151 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 151 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 151 G C 1.586 176.474 174.900 -0.019 0.000 1.162 151 G CA 0.671 45.756 45.100 -0.026 0.000 0.777 151 G HN 0.574 nan 8.290 nan 0.000 0.539 152 A N 0.022 122.832 122.820 -0.016 0.000 1.969 152 A HA 0.171 4.490 4.320 -0.001 0.000 0.218 152 A C 2.561 180.124 177.584 -0.035 0.000 1.169 152 A CA 1.545 53.573 52.037 -0.014 0.000 0.635 152 A CB -0.426 18.575 19.000 0.000 0.000 0.810 152 A HN 0.231 nan 8.150 nan 0.000 0.445 153 V N 0.144 120.028 119.914 -0.050 0.000 2.295 153 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 153 V C 2.529 178.591 176.094 -0.054 0.000 1.049 153 V CA 1.972 64.233 62.300 -0.065 0.000 1.024 153 V CB -0.684 31.094 31.823 -0.075 0.000 0.648 153 V HN 0.585 nan 8.190 nan 0.000 0.447 154 L N -0.140 121.058 121.223 -0.041 0.000 2.141 154 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 154 L C 2.659 179.520 176.870 -0.016 0.000 1.094 154 L CA 1.337 56.159 54.840 -0.029 0.000 0.763 154 L CB -0.739 41.304 42.059 -0.026 0.000 0.908 154 L HN 0.352 nan 8.230 nan 0.000 0.437 155 A N 0.281 123.092 122.820 -0.015 0.000 1.872 155 A HA -0.216 4.104 4.320 -0.001 0.000 0.214 155 A C 2.314 179.897 177.584 -0.002 0.000 1.187 155 A CA 1.747 53.783 52.037 -0.001 0.000 0.614 155 A CB -0.341 18.660 19.000 0.001 0.000 0.826 155 A HN 0.210 nan 8.150 nan 0.000 0.442 156 K N -0.190 120.196 120.400 -0.022 0.000 2.057 156 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 156 K C 2.180 178.777 176.600 -0.004 0.000 1.049 156 K CA 2.000 58.267 56.287 -0.033 0.000 0.931 156 K CB -0.291 32.166 32.500 -0.071 0.000 0.714 156 K HN 0.428 nan 8.250 nan 0.000 0.440 157 Q N 0.768 120.556 119.800 -0.021 0.000 2.167 157 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 157 Q C 1.851 177.886 176.000 0.058 0.000 0.970 157 Q CA 1.886 57.690 55.803 0.001 0.000 0.855 157 Q CB -0.095 28.622 28.738 -0.035 0.000 0.911 157 Q HN 0.538 nan 8.270 nan 0.000 0.438 158 E N -1.041 119.182 120.200 0.037 0.000 2.072 158 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 158 E C 1.703 178.335 176.600 0.053 0.000 0.985 158 E CA 0.914 57.340 56.400 0.043 0.000 0.801 158 E CB -0.178 29.543 29.700 0.034 0.000 0.750 158 E HN 0.468 nan 8.360 nan 0.000 0.452 159 A N 0.231 123.082 122.820 0.052 0.000 1.873 159 A HA -0.217 4.102 4.320 -0.001 0.000 0.215 159 A C 1.941 179.563 177.584 0.063 0.000 1.186 159 A CA 1.853 53.916 52.037 0.045 0.000 0.616 159 A CB -0.950 18.066 19.000 0.026 0.000 0.823 159 A HN 0.471 nan 8.150 nan 0.000 0.442 160 H N -0.250 118.809 119.070 -0.019 0.000 2.387 160 H HA -0.110 4.446 4.556 -0.001 0.000 0.299 160 H C 1.903 177.230 175.328 -0.001 0.000 1.099 160 H CA 2.068 58.108 56.048 -0.013 0.000 1.315 160 H CB -0.020 29.727 29.762 -0.025 0.000 1.380 160 H HN 0.612 nan 8.280 nan 0.000 0.513 161 E N -0.189 120.072 120.200 0.101 0.000 2.274 161 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 161 E C 1.202 177.804 176.600 0.004 0.000 0.996 161 E CA 0.644 57.072 56.400 0.047 0.000 0.840 161 E CB 0.221 29.957 29.700 0.060 0.000 0.772 161 E HN 0.454 nan 8.360 nan 0.000 0.491 162 K N -0.638 119.764 120.400 0.004 0.000 2.437 162 K HA 0.121 4.441 4.320 -0.001 0.000 0.198 162 K C 0.739 177.327 176.600 -0.020 0.000 1.024 162 K CA 0.390 56.676 56.287 -0.002 0.000 1.148 162 K CB 0.927 33.433 32.500 0.010 0.000 0.860 162 K HN 0.176 nan 8.250 nan 0.000 0.515 163 G N 1.004 109.773 108.800 -0.053 0.000 2.168 163 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.263 163 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.263 163 G C 0.306 175.189 174.900 -0.028 0.000 0.977 163 G CA 0.099 45.160 45.100 -0.065 0.000 0.659 163 G HN 0.376 nan 8.290 nan 0.000 0.533 164 C N -1.094 118.202 119.300 -0.006 0.000 2.382 164 C HA 0.580 5.039 4.460 -0.001 0.000 0.363 164 C C 1.570 176.611 174.990 0.085 0.000 1.213 164 C CA 0.156 59.197 59.018 0.040 0.000 2.363 164 C CB 0.844 28.598 27.740 0.024 0.000 2.397 164 C HN 0.410 nan 8.230 nan 0.000 0.573 165 Y N 0.630 120.933 120.300 0.004 0.000 2.397 165 Y HA 0.167 4.716 4.550 -0.001 0.000 0.292 165 Y C 0.926 176.854 175.900 0.047 0.000 1.115 165 Y CA 1.432 59.550 58.100 0.029 0.000 1.208 165 Y CB 0.173 38.649 38.460 0.027 0.000 1.046 165 Y HN 0.777 nan 8.280 nan 0.000 0.552 166 E N 0.270 120.476 120.200 0.011 0.000 2.390 166 E HA 0.611 4.960 4.350 -0.001 0.000 0.277 166 E C -1.688 174.915 176.600 0.004 0.000 0.939 166 E CA -0.748 55.617 56.400 -0.059 0.000 0.769 166 E CB 1.746 31.466 29.700 0.033 0.000 1.251 166 E HN 0.172 nan 8.360 nan 0.000 0.450 167 A N 4.368 127.188 122.820 0.001 0.000 2.260 167 A HA 0.629 4.949 4.320 -0.001 0.000 0.314 167 A C -0.499 177.122 177.584 0.062 0.000 1.257 167 A CA -0.576 51.480 52.037 0.032 0.000 0.871 167 A CB 0.086 19.104 19.000 0.031 0.000 1.166 167 A HN 0.600 nan 8.150 nan 0.000 0.522 168 I N 3.830 124.460 120.570 0.099 0.000 2.315 168 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 168 I C -0.298 175.978 176.117 0.264 0.000 1.006 168 I CA -0.116 61.285 61.300 0.168 0.000 1.265 168 I CB 1.032 39.148 38.000 0.194 0.000 1.387 168 I HN 0.529 nan 8.210 nan 0.000 0.475 169 L N 6.895 128.210 121.223 0.154 0.000 2.379 169 L HA 0.495 4.834 4.340 -0.001 0.000 0.269 169 L C -0.481 176.456 176.870 0.111 0.000 1.084 169 L CA -0.727 54.174 54.840 0.101 0.000 0.802 169 L CB 0.887 42.946 42.059 0.001 0.000 1.175 169 L HN 0.666 nan 8.230 nan 0.000 0.448 170 H N -0.603 118.443 119.070 -0.040 0.000 2.954 170 H HA 0.535 5.090 4.556 -0.002 0.000 0.361 170 H C -1.245 174.031 175.328 -0.087 0.000 1.122 170 H CA -1.137 54.848 56.048 -0.105 0.000 1.217 170 H CB 1.175 30.823 29.762 -0.191 0.000 1.776 170 H HN 0.307 nan 8.280 nan 0.000 0.533 171 R N 3.007 123.482 120.500 -0.042 0.000 2.215 171 R HA 0.213 4.552 4.340 -0.001 0.000 0.337 171 R C -0.417 175.883 176.300 -0.001 0.000 1.010 171 R CA -0.716 55.349 56.100 -0.058 0.000 0.871 171 R CB 0.257 30.531 30.300 -0.042 0.000 1.134 171 R HN 0.866 nan 8.270 nan 0.000 0.477 172 N N 3.125 121.835 118.700 0.017 0.000 2.714 172 N HA -0.237 4.502 4.740 -0.001 0.000 0.253 172 N C -0.218 175.316 175.510 0.041 0.000 1.024 172 N CA 0.851 53.925 53.050 0.040 0.000 0.726 172 N CB -0.835 37.657 38.487 0.008 0.000 0.908 172 N HN 0.740 nan 8.380 nan 0.000 0.542 173 N N -3.636 115.139 118.700 0.126 0.000 2.955 173 N HA -0.169 4.570 4.740 -0.001 0.000 0.230 173 N C -0.639 174.752 175.510 -0.198 0.000 0.891 173 N CA 1.822 54.790 53.050 -0.137 0.000 1.002 173 N CB -1.227 37.133 38.487 -0.212 0.000 1.063 173 N HN 0.514 nan 8.380 nan 0.000 0.601 174 T N 1.818 116.325 114.554 -0.078 0.000 2.749 174 T HA 0.408 4.758 4.350 -0.001 0.000 0.295 174 T C 0.723 175.363 174.700 -0.100 0.000 0.936 174 T CA -0.397 61.643 62.100 -0.100 0.000 1.060 174 T CB 1.854 70.694 68.868 -0.047 0.000 0.904 174 T HN -0.068 nan 8.240 nan 0.000 0.500 175 V N 4.996 124.778 119.914 -0.220 0.000 2.585 175 V HA 0.115 4.234 4.120 -0.001 0.000 0.296 175 V C 1.593 177.558 176.094 -0.216 0.000 1.035 175 V CA 0.494 62.650 62.300 -0.240 0.000 1.084 175 V CB 0.717 32.275 31.823 -0.443 0.000 0.953 175 V HN 1.171 nan 8.190 nan 0.000 0.483 176 T N 2.064 116.508 114.554 -0.183 0.000 3.480 176 T HA 0.332 4.681 4.350 -0.001 0.000 0.229 176 T C 0.299 174.827 174.700 -0.287 0.000 0.944 176 T CA 0.360 62.261 62.100 -0.331 0.000 1.388 176 T CB 0.329 69.007 68.868 -0.317 0.000 1.180 176 T HN 0.781 nan 8.240 nan 0.000 0.414 177 E N -0.179 119.923 120.200 -0.164 0.000 2.394 177 E HA 0.599 4.948 4.350 -0.001 0.000 0.266 177 E C -0.471 176.118 176.600 -0.018 0.000 1.065 177 E CA -1.326 55.017 56.400 -0.095 0.000 0.885 177 E CB 0.647 30.289 29.700 -0.097 0.000 1.659 177 E HN 0.473 nan 8.360 nan 0.000 0.462 178 G N -0.340 108.471 108.800 0.018 0.000 2.552 178 G HA2 0.334 4.293 3.960 -0.001 0.000 0.318 178 G HA3 0.334 4.293 3.960 -0.001 0.000 0.318 178 G C 0.722 175.638 174.900 0.027 0.000 1.240 178 G CA -0.083 45.041 45.100 0.041 0.000 1.002 178 G HN 0.550 nan 8.290 nan 0.000 0.493 179 S N -1.412 114.299 115.700 0.018 0.000 2.419 179 S HA -0.095 4.374 4.470 -0.001 0.000 0.233 179 S C 1.451 176.062 174.600 0.019 0.000 1.016 179 S CA 1.637 59.842 58.200 0.009 0.000 0.974 179 S CB -0.154 63.038 63.200 -0.012 0.000 0.786 179 S HN 1.248 nan 8.310 nan 0.000 0.492 180 S N -0.186 115.527 115.700 0.022 0.000 3.093 180 S HA 0.523 4.992 4.470 -0.001 0.000 0.251 180 S C -0.125 174.518 174.600 0.073 0.000 0.905 180 S CA -0.116 58.112 58.200 0.047 0.000 1.124 180 S CB 0.038 63.250 63.200 0.020 0.000 1.124 180 S HN 0.773 nan 8.310 nan 0.000 0.574 181 S N 0.523 116.270 115.700 0.078 0.000 2.643 181 S HA 0.647 5.117 4.470 -0.001 0.000 0.270 181 S C -1.502 173.158 174.600 0.099 0.000 1.166 181 S CA -0.974 57.295 58.200 0.116 0.000 0.815 181 S CB 0.592 63.884 63.200 0.153 0.000 1.139 181 S HN 0.269 nan 8.310 nan 0.000 0.472 182 N N -0.581 118.203 118.700 0.140 0.000 2.417 182 N HA 0.684 5.423 4.740 -0.001 0.000 0.300 182 N C -1.406 174.166 175.510 0.104 0.000 1.102 182 N CA -0.709 52.385 53.050 0.074 0.000 0.886 182 N CB 1.798 40.336 38.487 0.085 0.000 1.203 182 N HN 0.508 nan 8.380 nan 0.000 0.496 183 V N 2.270 122.159 119.914 -0.043 0.000 2.483 183 V HA 0.508 4.628 4.120 -0.001 0.000 0.295 183 V C -0.894 175.117 176.094 -0.139 0.000 1.035 183 V CA -0.483 61.827 62.300 0.017 0.000 0.896 183 V CB 0.524 32.383 31.823 0.058 0.000 0.986 183 V HN 0.513 nan 8.190 nan 0.000 0.447 184 F N 1.693 121.523 119.950 -0.200 0.000 2.551 184 F HA 0.809 5.336 4.527 -0.001 0.000 0.316 184 F C 0.622 176.244 175.800 -0.296 0.000 1.089 184 F CA -0.475 57.321 58.000 -0.339 0.000 0.915 184 F CB 2.427 40.785 39.000 -1.070 0.000 1.186 184 F HN 0.594 nan 8.300 nan 0.000 0.456 185 G N 2.719 111.521 108.800 0.003 0.000 2.524 185 G HA2 0.753 4.712 3.960 -0.001 0.000 0.310 185 G HA3 0.753 4.712 3.960 -0.001 0.000 0.310 185 G C -1.566 173.317 174.900 -0.028 0.000 1.279 185 G CA -0.645 44.341 45.100 -0.191 0.000 0.974 185 G HN 0.550 nan 8.290 nan 0.000 0.484 186 I N 1.019 121.596 120.570 0.012 0.000 2.436 186 I HA 0.449 4.618 4.170 -0.001 0.000 0.289 186 I C -0.612 175.533 176.117 0.046 0.000 1.010 186 I CA -0.939 60.388 61.300 0.044 0.000 1.098 186 I CB 2.495 40.545 38.000 0.085 0.000 1.266 186 I HN 0.241 nan 8.210 nan 0.000 0.434 187 K N 5.194 125.642 120.400 0.079 0.000 2.541 187 K HA 0.326 4.645 4.320 -0.001 0.000 0.250 187 K C -0.861 175.757 176.600 0.029 0.000 0.950 187 K CA -0.335 55.999 56.287 0.079 0.000 0.805 187 K CB 0.786 33.350 32.500 0.106 0.000 1.166 187 K HN 0.502 nan 8.250 nan 0.000 0.430 188 D N 3.721 124.127 120.400 0.009 0.000 2.708 188 D HA -0.190 4.449 4.640 -0.001 0.000 0.236 188 D C 0.588 176.798 176.300 -0.150 0.000 1.146 188 D CA 1.914 55.909 54.000 -0.008 0.000 0.662 188 D CB -1.233 39.575 40.800 0.014 0.000 1.059 188 D HN 1.059 nan 8.370 nan 0.000 0.428 189 G N -0.826 107.741 108.800 -0.388 0.000 2.155 189 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.257 189 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.257 189 G C 0.352 174.724 174.900 -0.881 0.000 0.983 189 G CA 0.405 44.836 45.100 -1.114 0.000 0.676 189 G HN 0.572 nan 8.290 nan 0.000 0.528 190 I N 0.322 120.584 120.570 -0.513 0.000 2.377 190 I HA 0.489 4.658 4.170 -0.001 0.000 0.293 190 I C 0.055 175.842 176.117 -0.550 0.000 0.987 190 I CA -1.133 59.864 61.300 -0.505 0.000 1.185 190 I CB 1.663 39.391 38.000 -0.453 0.000 1.341 190 I HN 0.032 nan 8.210 nan 0.000 0.455 191 L N 8.035 128.977 121.223 -0.469 0.000 2.265 191 L HA 0.380 4.720 4.340 -0.001 0.000 0.288 191 L C -1.264 175.409 176.870 -0.328 0.000 1.058 191 L CA 0.190 54.883 54.840 -0.246 0.000 0.809 191 L CB 0.144 42.187 42.059 -0.028 0.000 1.179 191 L HN 0.274 nan 8.230 nan 0.000 0.429 192 Y N 3.114 123.439 120.300 0.042 0.000 2.393 192 Y HA 0.727 5.276 4.550 -0.001 0.000 0.341 192 Y C 0.385 176.388 175.900 0.172 0.000 0.988 192 Y CA -0.616 57.524 58.100 0.067 0.000 1.078 192 Y CB 2.289 40.714 38.460 -0.058 0.000 1.203 192 Y HN 0.578 nan 8.280 nan 0.000 0.453 193 T N 1.752 116.466 114.554 0.267 0.000 3.047 193 T HA 0.117 4.467 4.350 -0.001 0.000 0.340 193 T C -1.642 173.052 174.700 -0.010 0.000 1.421 193 T CA -0.701 61.391 62.100 -0.013 0.000 1.090 193 T CB 0.484 68.941 68.868 -0.685 0.000 1.292 193 T HN 0.748 nan 8.240 nan 0.000 0.480 194 H N 5.171 124.120 119.070 -0.201 0.000 3.001 194 H HA 0.183 4.738 4.556 -0.002 0.000 0.334 194 H C -2.194 173.058 175.328 -0.127 0.000 1.034 194 H CA -0.531 55.409 56.048 -0.181 0.000 1.420 194 H CB 1.002 30.616 29.762 -0.247 0.000 1.405 194 H HN 0.353 nan 8.280 nan 0.000 0.593 195 P HA 0.046 nan 4.420 nan 0.000 0.272 195 P C -0.974 176.418 177.300 0.153 0.000 1.230 195 P CA -0.460 62.651 63.100 0.019 0.000 0.788 195 P CB 0.452 32.106 31.700 -0.076 0.000 0.949 196 A N 2.192 125.049 122.820 0.062 0.000 2.990 196 A HA 0.214 4.534 4.320 -0.001 0.000 0.282 196 A C 0.635 178.234 177.584 0.025 0.000 1.688 196 A CA -0.320 51.741 52.037 0.039 0.000 1.391 196 A CB -1.624 17.386 19.000 0.017 0.000 1.112 196 A HN 0.665 nan 8.150 nan 0.000 0.588 197 N N 0.487 119.212 118.700 0.043 0.000 3.061 197 N HA 0.134 4.873 4.740 -0.001 0.000 0.346 197 N C 0.692 176.181 175.510 -0.034 0.000 1.392 197 N CA -0.427 52.629 53.050 0.010 0.000 0.762 197 N CB -0.095 38.411 38.487 0.030 0.000 1.367 197 N HN 0.200 nan 8.380 nan 0.000 0.607 198 N N -0.553 118.111 118.700 -0.060 0.000 2.573 198 N HA -0.106 4.634 4.740 -0.001 0.000 0.187 198 N C 0.612 176.036 175.510 -0.143 0.000 1.107 198 N CA 0.838 53.815 53.050 -0.121 0.000 0.918 198 N CB -0.305 38.094 38.487 -0.146 0.000 0.966 198 N HN 0.451 nan 8.380 nan 0.000 0.448 199 M N 0.500 120.034 119.600 -0.110 0.000 2.506 199 M HA 0.258 4.737 4.480 -0.001 0.000 0.260 199 M C 1.075 177.236 176.300 -0.231 0.000 1.104 199 M CA 0.377 55.576 55.300 -0.168 0.000 1.112 199 M CB -0.311 32.187 32.600 -0.170 0.000 1.401 199 M HN 0.261 nan 8.290 nan 0.000 0.473 200 I N -3.743 116.710 120.570 -0.195 0.000 3.191 200 I HA 0.794 4.964 4.170 -0.001 0.000 0.313 200 I C -0.750 175.316 176.117 -0.084 0.000 1.193 200 I CA -1.451 59.748 61.300 -0.168 0.000 0.968 200 I CB 1.746 39.607 38.000 -0.232 0.000 1.262 200 I HN -0.184 nan 8.210 nan 0.000 0.456 201 A N 2.079 124.870 122.820 -0.048 0.000 2.331 201 A HA 0.378 4.697 4.320 -0.001 0.000 0.283 201 A C -0.011 177.561 177.584 -0.019 0.000 1.142 201 A CA -0.507 51.519 52.037 -0.020 0.000 0.812 201 A CB 0.510 19.514 19.000 0.007 0.000 1.074 201 A HN 0.737 nan 8.150 nan 0.000 0.497 202 K N 2.989 123.378 120.400 -0.018 0.000 2.111 202 K HA 0.257 4.577 4.320 -0.001 0.000 0.249 202 K C 0.700 177.302 176.600 0.003 0.000 1.157 202 K CA 0.022 56.306 56.287 -0.005 0.000 1.048 202 K CB -0.377 32.117 32.500 -0.011 0.000 1.498 202 K HN 0.865 nan 8.250 nan 0.000 0.344 203 G N 2.795 111.616 108.800 0.035 0.000 2.414 203 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.236 203 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.236 203 G C 0.935 175.867 174.900 0.054 0.000 1.293 203 G CA -0.410 44.726 45.100 0.061 0.000 0.869 203 G HN 0.673 nan 8.290 nan 0.000 0.556 204 I N 1.130 121.701 120.570 0.002 0.000 2.406 204 I HA -0.129 4.040 4.170 -0.001 0.000 0.249 204 I C 2.813 178.993 176.117 0.104 0.000 1.122 204 I CA 1.187 62.455 61.300 -0.053 0.000 1.431 204 I CB -0.151 37.636 38.000 -0.355 0.000 1.087 204 I HN 0.510 nan 8.210 nan 0.000 0.424 205 T N 0.472 115.149 114.554 0.205 0.000 2.821 205 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 205 T C 1.984 176.859 174.700 0.293 0.000 1.046 205 T CA 1.071 63.360 62.100 0.314 0.000 1.139 205 T CB -0.295 68.754 68.868 0.301 0.000 0.871 205 T HN 0.327 nan 8.240 nan 0.000 0.454 206 R N 1.253 121.935 120.500 0.303 0.000 2.083 206 R HA -0.167 4.172 4.340 -0.001 0.000 0.237 206 R C 1.613 178.127 176.300 0.356 0.000 1.137 206 R CA 2.063 58.429 56.100 0.443 0.000 0.951 206 R CB -0.343 30.174 30.300 0.362 0.000 0.851 206 R HN 0.241 nan 8.270 nan 0.000 0.434 207 D N -0.105 120.427 120.400 0.221 0.000 2.178 207 D HA -0.088 4.551 4.640 -0.001 0.000 0.202 207 D C 1.935 178.327 176.300 0.154 0.000 0.974 207 D CA 0.848 54.944 54.000 0.159 0.000 0.841 207 D CB -0.001 40.849 40.800 0.083 0.000 0.953 207 D HN 0.104 nan 8.370 nan 0.000 0.478 208 V N 0.402 120.426 119.914 0.184 0.000 2.358 208 V HA -0.172 3.947 4.120 -0.001 0.000 0.246 208 V C 2.551 178.784 176.094 0.232 0.000 1.047 208 V CA 0.904 63.330 62.300 0.210 0.000 1.035 208 V CB -0.287 31.731 31.823 0.325 0.000 0.658 208 V HN 0.070 nan 8.190 nan 0.000 0.452 209 V N -0.109 119.938 119.914 0.221 0.000 2.343 209 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 209 V C 2.160 178.305 176.094 0.085 0.000 1.051 209 V CA 2.069 64.430 62.300 0.101 0.000 1.036 209 V CB -0.457 31.294 31.823 -0.121 0.000 0.654 209 V HN 0.450 nan 8.190 nan 0.000 0.451 210 I N 0.315 120.974 120.570 0.148 0.000 2.394 210 I HA -0.197 3.972 4.170 -0.001 0.000 0.251 210 I C 2.587 178.770 176.117 0.110 0.000 1.136 210 I CA 1.305 62.699 61.300 0.157 0.000 1.425 210 I CB -0.473 37.648 38.000 0.202 0.000 1.079 210 I HN 0.290 nan 8.210 nan 0.000 0.425 211 A N -0.238 122.646 122.820 0.107 0.000 1.930 211 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 211 A C 2.428 180.060 177.584 0.081 0.000 1.175 211 A CA 1.458 53.545 52.037 0.083 0.000 0.627 211 A CB -1.101 17.945 19.000 0.076 0.000 0.815 211 A HN 0.509 nan 8.150 nan 0.000 0.443 212 C N -1.000 118.360 119.300 0.100 0.000 2.429 212 C HA 0.046 4.505 4.460 -0.001 0.000 0.277 212 C C 3.315 178.356 174.990 0.085 0.000 1.262 212 C CA 0.804 59.879 59.018 0.096 0.000 1.733 212 C CB -1.274 26.541 27.740 0.125 0.000 2.010 212 C HN 0.700 nan 8.230 nan 0.000 0.483 213 A N 1.383 124.253 122.820 0.083 0.000 1.877 213 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 213 A C 1.867 179.489 177.584 0.064 0.000 1.186 213 A CA 2.047 54.130 52.037 0.077 0.000 0.620 213 A CB -0.638 18.400 19.000 0.063 0.000 0.822 213 A HN 0.636 nan 8.150 nan 0.000 0.443 214 N N 0.105 118.839 118.700 0.057 0.000 2.166 214 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 214 N C 1.588 177.127 175.510 0.048 0.000 1.019 214 N CA 1.591 54.668 53.050 0.045 0.000 0.856 214 N CB -0.432 38.080 38.487 0.041 0.000 0.993 214 N HN 0.692 nan 8.380 nan 0.000 0.426 215 E N 0.342 120.574 120.200 0.054 0.000 2.106 215 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 215 E C 1.346 177.981 176.600 0.058 0.000 0.984 215 E CA 0.795 57.225 56.400 0.050 0.000 0.806 215 E CB -0.075 29.653 29.700 0.048 0.000 0.750 215 E HN 0.554 nan 8.360 nan 0.000 0.458 216 I N -1.760 118.857 120.570 0.078 0.000 3.858 216 I HA 0.178 4.347 4.170 -0.001 0.000 0.325 216 I C -0.459 175.733 176.117 0.124 0.000 1.403 216 I CA -0.319 61.041 61.300 0.100 0.000 1.169 216 I CB -0.022 38.054 38.000 0.126 0.000 1.077 216 I HN -0.083 nan 8.210 nan 0.000 0.403 217 N N 2.157 120.909 118.700 0.086 0.000 2.708 217 N HA -0.234 4.505 4.740 -0.001 0.000 0.249 217 N C 0.009 175.557 175.510 0.063 0.000 1.097 217 N CA 1.241 54.333 53.050 0.069 0.000 0.710 217 N CB -0.966 37.562 38.487 0.068 0.000 1.032 217 N HN 0.699 nan 8.380 nan 0.000 0.551 218 M N 1.029 120.661 119.600 0.053 0.000 2.144 218 M HA 0.294 4.773 4.480 -0.001 0.000 0.356 218 M C -2.318 173.918 176.300 -0.106 0.000 1.217 218 M CA -1.215 54.045 55.300 -0.066 0.000 1.087 218 M CB 1.051 33.621 32.600 -0.049 0.000 1.609 218 M HN -0.234 nan 8.290 nan 0.000 0.467 219 P HA 0.109 nan 4.420 nan 0.000 0.267 219 P C -1.384 175.805 177.300 -0.184 0.000 1.205 219 P CA -0.271 62.738 63.100 -0.152 0.000 0.765 219 P CB 0.598 32.191 31.700 -0.178 0.000 0.828 220 V N 4.856 124.697 119.914 -0.121 0.000 2.448 220 V HA 0.346 4.466 4.120 -0.001 0.000 0.295 220 V C 0.110 176.138 176.094 -0.109 0.000 1.025 220 V CA -0.463 61.776 62.300 -0.102 0.000 0.859 220 V CB 1.561 33.385 31.823 0.002 0.000 0.988 220 V HN 0.413 nan 8.190 nan 0.000 0.431 221 K N 3.580 123.874 120.400 -0.176 0.000 2.394 221 K HA 0.455 4.775 4.320 -0.001 0.000 0.260 221 K C -0.503 176.122 176.600 0.042 0.000 0.967 221 K CA -0.434 55.806 56.287 -0.077 0.000 0.855 221 K CB 2.073 34.510 32.500 -0.105 0.000 1.101 221 K HN 0.652 nan 8.250 nan 0.000 0.433 222 E N 4.228 124.454 120.200 0.044 0.000 1.932 222 E HA 0.214 4.564 4.350 -0.001 0.000 0.259 222 E C -0.546 176.069 176.600 0.025 0.000 1.099 222 E CA 0.010 56.434 56.400 0.039 0.000 0.970 222 E CB 0.219 29.928 29.700 0.015 0.000 1.143 222 E HN 0.358 nan 8.360 nan 0.000 0.441 223 I N 2.675 123.297 120.570 0.088 0.000 2.619 223 I HA 0.296 4.466 4.170 -0.001 0.000 0.292 223 I C -2.467 173.670 176.117 0.033 0.000 1.100 223 I CA -2.698 58.627 61.300 0.042 0.000 1.043 223 I CB 2.466 40.541 38.000 0.125 0.000 1.239 223 I HN 0.097 nan 8.210 nan 0.000 0.420 224 P HA 0.225 nan 4.420 nan 0.000 0.272 224 P C -1.245 176.036 177.300 -0.031 0.000 1.223 224 P CA 0.036 63.014 63.100 -0.204 0.000 0.784 224 P CB 0.336 31.846 31.700 -0.316 0.000 0.923 225 F N -1.806 118.091 119.950 -0.088 0.000 2.588 225 F HA 0.704 5.230 4.527 -0.001 0.000 0.314 225 F C 0.220 175.953 175.800 -0.112 0.000 1.069 225 F CA -1.146 56.782 58.000 -0.121 0.000 0.931 225 F CB 0.471 39.376 39.000 -0.159 0.000 1.260 225 F HN 0.242 nan 8.300 nan 0.000 0.465 226 T N -2.518 112.071 114.554 0.058 0.000 2.816 226 T HA 0.254 4.603 4.350 -0.001 0.000 0.282 226 T C 1.276 175.871 174.700 -0.176 0.000 0.993 226 T CA 0.202 62.226 62.100 -0.127 0.000 0.994 226 T CB 1.094 69.877 68.868 -0.142 0.000 1.025 226 T HN 0.959 nan 8.240 nan 0.000 0.529 227 T N -1.336 112.881 114.554 -0.561 0.000 2.788 227 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 227 T C 1.548 176.017 174.700 -0.384 0.000 1.044 227 T CA 1.649 63.263 62.100 -0.809 0.000 1.139 227 T CB -1.021 66.870 68.868 -1.628 0.000 0.867 227 T HN 0.857 nan 8.240 nan 0.000 0.454 228 H N 1.069 120.057 119.070 -0.136 0.000 2.395 228 H HA 0.173 4.728 4.556 -0.002 0.000 0.299 228 H C 2.513 177.844 175.328 0.005 0.000 1.070 228 H CA 1.224 57.247 56.048 -0.042 0.000 1.356 228 H CB -0.021 29.706 29.762 -0.057 0.000 1.401 228 H HN 0.461 nan 8.280 nan 0.000 0.524 229 E N 0.832 121.084 120.200 0.087 0.000 2.106 229 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 229 E C 2.433 179.043 176.600 0.017 0.000 0.984 229 E CA 0.607 57.030 56.400 0.038 0.000 0.806 229 E CB -0.019 29.691 29.700 0.016 0.000 0.750 229 E HN 0.497 nan 8.360 nan 0.000 0.458 230 A N 1.212 124.114 122.820 0.136 0.000 1.902 230 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 230 A C 2.121 179.779 177.584 0.124 0.000 1.181 230 A CA 1.003 53.130 52.037 0.149 0.000 0.623 230 A CB -0.606 18.668 19.000 0.456 0.000 0.818 230 A HN 0.158 nan 8.150 nan 0.000 0.443 231 L N -1.205 120.124 121.223 0.175 0.000 2.456 231 L HA -0.101 4.238 4.340 -0.001 0.000 0.224 231 L C 1.581 178.498 176.870 0.078 0.000 1.148 231 L CA 1.082 56.010 54.840 0.146 0.000 0.825 231 L CB -0.221 41.950 42.059 0.187 0.000 0.937 231 L HN 0.335 nan 8.230 nan 0.000 0.450 232 K N -0.919 119.508 120.400 0.045 0.000 2.399 232 K HA 0.219 4.539 4.320 -0.001 0.000 0.204 232 K C 0.259 176.850 176.600 -0.014 0.000 1.023 232 K CA -0.274 56.022 56.287 0.015 0.000 1.127 232 K CB 0.451 32.955 32.500 0.007 0.000 0.856 232 K HN 0.110 nan 8.250 nan 0.000 0.514 233 M N 1.152 120.735 119.600 -0.027 0.000 2.228 233 M HA 0.040 4.519 4.480 -0.001 0.000 0.326 233 M C 0.732 177.038 176.300 0.011 0.000 1.122 233 M CA 0.419 55.691 55.300 -0.047 0.000 1.161 233 M CB 0.659 33.198 32.600 -0.101 0.000 1.437 233 M HN -0.007 nan 8.290 nan 0.000 0.465 234 D N 1.140 121.559 120.400 0.032 0.000 2.137 234 D HA 0.010 4.649 4.640 -0.001 0.000 0.202 234 D C -0.071 176.285 176.300 0.093 0.000 0.970 234 D CA 1.252 55.294 54.000 0.071 0.000 0.837 234 D CB 0.512 41.372 40.800 0.100 0.000 0.981 234 D HN 0.575 nan 8.370 nan 0.000 0.475 235 E N -0.663 119.599 120.200 0.103 0.000 2.408 235 E HA 0.615 4.964 4.350 -0.001 0.000 0.275 235 E C -1.255 175.423 176.600 0.129 0.000 0.935 235 E CA -0.772 55.714 56.400 0.144 0.000 0.775 235 E CB 2.869 32.700 29.700 0.218 0.000 1.277 235 E HN -0.162 nan 8.360 nan 0.000 0.455 236 L N 2.372 123.697 121.223 0.171 0.000 2.472 236 L HA 0.660 4.999 4.340 -0.001 0.000 0.260 236 L C -1.931 175.098 176.870 0.266 0.000 0.963 236 L CA -0.510 54.414 54.840 0.139 0.000 0.829 236 L CB 1.585 43.709 42.059 0.107 0.000 1.348 236 L HN 0.633 nan 8.230 nan 0.000 0.408 237 F N 2.879 122.935 119.950 0.178 0.000 2.693 237 F HA 0.821 5.348 4.527 -0.001 0.000 0.309 237 F C -1.422 174.516 175.800 0.231 0.000 1.129 237 F CA -1.087 57.003 58.000 0.150 0.000 0.948 237 F CB 0.931 39.976 39.000 0.075 0.000 1.315 237 F HN 0.337 nan 8.300 nan 0.000 0.447 238 V N -0.379 119.809 119.914 0.458 0.000 2.815 238 V HA 0.980 5.099 4.120 -0.001 0.000 0.314 238 V C -0.543 175.808 176.094 0.428 0.000 1.064 238 V CA -0.195 62.336 62.300 0.384 0.000 0.952 238 V CB 1.270 33.261 31.823 0.279 0.000 1.020 238 V HN 1.316 nan 8.190 nan 0.000 0.439 239 T N 0.156 114.944 114.554 0.390 0.000 2.893 239 T HA 0.896 5.245 4.350 -0.001 0.000 0.291 239 T C -0.315 174.526 174.700 0.235 0.000 1.028 239 T CA 0.047 62.323 62.100 0.293 0.000 0.995 239 T CB 1.472 70.550 68.868 0.351 0.000 1.051 239 T HN 2.171 nan 8.240 nan 0.000 0.470 240 S N 0.630 116.445 115.700 0.191 0.000 2.578 240 S HA 0.382 4.851 4.470 -0.001 0.000 0.272 240 S C 0.809 175.527 174.600 0.198 0.000 1.145 240 S CA -0.453 57.858 58.200 0.184 0.000 0.835 240 S CB 0.865 64.158 63.200 0.155 0.000 1.104 240 S HN 0.635 nan 8.310 nan 0.000 0.458 241 T N 1.859 116.543 114.554 0.216 0.000 2.737 241 T HA -0.116 4.233 4.350 -0.001 0.000 0.269 241 T C 1.901 176.710 174.700 0.182 0.000 1.040 241 T CA 2.591 64.841 62.100 0.251 0.000 1.142 241 T CB -0.845 68.138 68.868 0.192 0.000 0.861 241 T HN 0.973 nan 8.240 nan 0.000 0.456 242 T N -1.257 113.361 114.554 0.108 0.000 3.044 242 T HA 0.154 4.503 4.350 -0.001 0.000 0.255 242 T C 2.149 176.928 174.700 0.131 0.000 1.073 242 T CA 0.504 62.654 62.100 0.083 0.000 1.125 242 T CB -0.067 68.802 68.868 0.001 0.000 0.908 242 T HN 0.193 nan 8.240 nan 0.000 0.480 243 S N 0.728 116.517 115.700 0.149 0.000 2.501 243 S HA 0.156 4.625 4.470 -0.001 0.000 0.220 243 S C 0.793 175.431 174.600 0.063 0.000 0.997 243 S CA 0.178 58.468 58.200 0.150 0.000 0.919 243 S CB -0.116 63.218 63.200 0.224 0.000 0.778 243 S HN 0.687 nan 8.310 nan 0.000 0.523 244 E N 0.220 120.453 120.200 0.055 0.000 3.289 244 E HA -0.270 4.079 4.350 -0.001 0.000 0.386 244 E C -0.304 176.122 176.600 -0.288 0.000 1.526 244 E CA 1.535 57.847 56.400 -0.147 0.000 1.519 244 E CB -1.003 28.631 29.700 -0.109 0.000 1.657 244 E HN 0.318 nan 8.360 nan 0.000 0.479 245 I N 1.884 122.202 120.570 -0.420 0.000 2.412 245 I HA 0.184 4.353 4.170 -0.001 0.000 0.279 245 I C -0.519 175.469 176.117 -0.216 0.000 1.063 245 I CA -0.136 60.930 61.300 -0.390 0.000 1.193 245 I CB 1.179 38.779 38.000 -0.666 0.000 1.370 245 I HN 0.144 nan 8.210 nan 0.000 0.479 246 T N 6.992 121.523 114.554 -0.039 0.000 2.743 246 T HA 0.317 4.666 4.350 -0.001 0.000 0.292 246 T C -2.449 172.298 174.700 0.078 0.000 0.972 246 T CA -1.378 60.711 62.100 -0.017 0.000 0.967 246 T CB 1.124 69.978 68.868 -0.024 0.000 0.926 246 T HN 0.166 nan 8.240 nan 0.000 0.459 247 P HA 0.247 nan 4.420 nan 0.000 0.271 247 P C -0.872 176.480 177.300 0.088 0.000 1.216 247 P CA -0.398 62.759 63.100 0.095 0.000 0.771 247 P CB 0.613 32.327 31.700 0.024 0.000 0.864 248 V N 5.477 125.471 119.914 0.134 0.000 2.357 248 V HA 0.205 4.324 4.120 -0.001 0.000 0.284 248 V C 1.399 177.535 176.094 0.070 0.000 1.018 248 V CA -0.142 62.214 62.300 0.093 0.000 0.841 248 V CB 0.872 32.760 31.823 0.109 0.000 0.991 248 V HN 0.522 nan 8.190 nan 0.000 0.437 249 I N 1.222 121.816 120.570 0.040 0.000 3.854 249 I HA 0.500 4.669 4.170 -0.001 0.000 0.312 249 I C 0.594 176.724 176.117 0.020 0.000 1.273 249 I CA 0.422 61.742 61.300 0.032 0.000 1.298 249 I CB 0.510 38.522 38.000 0.020 0.000 1.071 249 I HN 0.614 nan 8.210 nan 0.000 0.428 250 E N 1.819 122.024 120.200 0.008 0.000 2.321 250 E HA 0.560 4.909 4.350 -0.001 0.000 0.278 250 E C -1.612 174.962 176.600 -0.043 0.000 0.902 250 E CA -0.717 55.679 56.400 -0.008 0.000 0.758 250 E CB 2.679 32.377 29.700 -0.004 0.000 1.213 250 E HN 0.287 nan 8.360 nan 0.000 0.426 251 I N 3.931 124.454 120.570 -0.077 0.000 2.476 251 I HA 0.225 4.394 4.170 -0.001 0.000 0.281 251 I C -0.872 175.159 176.117 -0.143 0.000 1.040 251 I CA -0.598 60.588 61.300 -0.190 0.000 1.094 251 I CB 1.607 39.380 38.000 -0.379 0.000 1.219 251 I HN 0.631 nan 8.210 nan 0.000 0.450 252 D N 5.359 125.694 120.400 -0.107 0.000 2.716 252 D HA -0.177 4.463 4.640 -0.001 0.000 0.239 252 D C 1.160 177.458 176.300 -0.002 0.000 1.125 252 D CA 1.666 55.644 54.000 -0.037 0.000 0.681 252 D CB -0.827 39.971 40.800 -0.003 0.000 1.070 252 D HN 1.138 nan 8.370 nan 0.000 0.432 253 G N -0.594 108.202 108.800 -0.006 0.000 2.304 253 G HA2 -0.387 3.572 3.960 -0.001 0.000 0.252 253 G HA3 -0.387 3.572 3.960 -0.001 0.000 0.252 253 G C 0.341 175.248 174.900 0.012 0.000 1.014 253 G CA 0.730 45.834 45.100 0.006 0.000 0.619 253 G HN 0.482 nan 8.290 nan 0.000 0.525 254 K N 0.810 121.219 120.400 0.016 0.000 2.276 254 K HA 0.558 4.878 4.320 -0.001 0.000 0.285 254 K C 0.057 176.668 176.600 0.019 0.000 1.062 254 K CA -0.686 55.618 56.287 0.027 0.000 0.918 254 K CB 1.290 33.820 32.500 0.051 0.000 1.055 254 K HN 0.133 nan 8.250 nan 0.000 0.477 255 L N 3.309 124.545 121.223 0.021 0.000 2.436 255 L HA 0.169 4.508 4.340 -0.001 0.000 0.265 255 L C 0.309 177.196 176.870 0.030 0.000 1.168 255 L CA -0.090 54.762 54.840 0.020 0.000 0.815 255 L CB 0.277 42.347 42.059 0.019 0.000 1.109 255 L HN 0.439 nan 8.230 nan 0.000 0.462 256 I N 3.298 123.887 120.570 0.033 0.000 2.325 256 I HA 0.239 4.409 4.170 -0.001 0.000 0.291 256 I C 1.128 177.270 176.117 0.042 0.000 1.019 256 I CA 0.068 61.394 61.300 0.043 0.000 1.302 256 I CB 0.481 38.512 38.000 0.051 0.000 1.401 256 I HN 0.670 nan 8.210 nan 0.000 0.485 257 R N 4.846 125.371 120.500 0.041 0.000 3.902 257 R HA -0.323 4.017 4.340 -0.001 0.000 0.356 257 R C 0.588 176.908 176.300 0.033 0.000 0.284 257 R CA 2.867 58.990 56.100 0.040 0.000 1.171 257 R CB -0.904 29.425 30.300 0.049 0.000 0.939 257 R HN 0.764 nan 8.270 nan 0.000 0.580 258 D N -0.535 119.884 120.400 0.032 0.000 2.407 258 D HA 0.223 4.862 4.640 -0.001 0.000 0.208 258 D C 1.028 177.341 176.300 0.021 0.000 1.083 258 D CA 0.872 54.887 54.000 0.025 0.000 0.844 258 D CB 0.796 41.609 40.800 0.022 0.000 0.967 258 D HN 0.970 nan 8.370 nan 0.000 0.506 259 G N 0.292 109.107 108.800 0.025 0.000 2.130 259 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 259 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 259 G C -0.149 174.761 174.900 0.017 0.000 0.999 259 G CA -0.069 45.043 45.100 0.020 0.000 0.686 259 G HN 0.423 nan 8.290 nan 0.000 0.515 260 K N -0.370 120.044 120.400 0.022 0.000 2.328 260 K HA 0.638 4.957 4.320 -0.001 0.000 0.246 260 K C 0.244 176.859 176.600 0.026 0.000 0.955 260 K CA -1.074 55.223 56.287 0.016 0.000 0.817 260 K CB 2.813 35.320 32.500 0.012 0.000 1.208 260 K HN 0.020 nan 8.250 nan 0.000 0.432 261 V N 2.451 122.375 119.914 0.016 0.000 2.485 261 V HA 0.054 4.173 4.120 -0.001 0.000 0.287 261 V C 1.028 177.140 176.094 0.030 0.000 1.022 261 V CA -0.035 62.279 62.300 0.023 0.000 1.067 261 V CB 0.445 32.266 31.823 -0.003 0.000 0.967 261 V HN 0.919 nan 8.190 nan 0.000 0.479 262 G N 3.065 111.904 108.800 0.065 0.000 2.684 262 G HA2 0.126 4.085 3.960 -0.001 0.000 0.255 262 G HA3 0.126 4.085 3.960 -0.001 0.000 0.255 262 G C 0.757 175.682 174.900 0.042 0.000 1.219 262 G CA -0.007 45.141 45.100 0.078 0.000 0.901 262 G HN 0.843 nan 8.290 nan 0.000 0.548 263 E N -0.466 119.739 120.200 0.009 0.000 2.072 263 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 263 E C 1.902 178.405 176.600 -0.161 0.000 0.985 263 E CA 0.956 57.279 56.400 -0.129 0.000 0.801 263 E CB -0.062 29.487 29.700 -0.251 0.000 0.750 263 E HN 0.704 nan 8.360 nan 0.000 0.452 264 W N 0.643 121.950 121.300 0.012 0.000 2.436 264 W HA -0.049 4.611 4.660 -0.001 0.000 0.284 264 W C 2.511 179.019 176.519 -0.018 0.000 1.225 264 W CA 1.204 58.556 57.345 0.012 0.000 1.271 264 W CB -0.394 29.093 29.460 0.044 0.000 1.114 264 W HN 0.051 nan 8.180 nan 0.000 0.559 265 T N 0.247 114.910 114.554 0.182 0.000 2.708 265 T HA -0.177 4.172 4.350 -0.001 0.000 0.266 265 T C 1.941 176.579 174.700 -0.104 0.000 1.037 265 T CA 1.181 63.267 62.100 -0.023 0.000 1.146 265 T CB -0.187 68.686 68.868 0.008 0.000 0.865 265 T HN -0.036 nan 8.240 nan 0.000 0.435 266 R N 1.335 121.800 120.500 -0.059 0.000 2.081 266 R HA 0.026 4.366 4.340 -0.001 0.000 0.235 266 R C 2.381 178.635 176.300 -0.076 0.000 1.131 266 R CA 1.187 57.239 56.100 -0.080 0.000 0.960 266 R CB -0.366 29.887 30.300 -0.078 0.000 0.856 266 R HN 0.447 nan 8.270 nan 0.000 0.436 267 K N 0.434 120.794 120.400 -0.066 0.000 2.148 267 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 267 K C 2.231 178.830 176.600 -0.001 0.000 1.050 267 K CA 0.891 57.151 56.287 -0.044 0.000 0.942 267 K CB -0.094 32.370 32.500 -0.061 0.000 0.724 267 K HN 0.114 nan 8.250 nan 0.000 0.446 268 L N 0.853 122.068 121.223 -0.012 0.000 2.072 268 L HA -0.182 4.157 4.340 -0.001 0.000 0.205 268 L C 2.499 179.333 176.870 -0.059 0.000 1.079 268 L CA 1.204 56.017 54.840 -0.045 0.000 0.752 268 L CB -0.369 41.592 42.059 -0.162 0.000 0.906 268 L HN 0.210 nan 8.230 nan 0.000 0.436 269 Q N 0.135 119.859 119.800 -0.127 0.000 2.096 269 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 269 Q C 2.204 178.216 176.000 0.021 0.000 0.982 269 Q CA 1.621 57.372 55.803 -0.087 0.000 0.850 269 Q CB -0.055 28.607 28.738 -0.127 0.000 0.901 269 Q HN 0.450 nan 8.270 nan 0.000 0.422 270 K N 0.050 120.446 120.400 -0.005 0.000 2.103 270 K HA -0.174 4.145 4.320 -0.001 0.000 0.204 270 K C 2.106 178.718 176.600 0.020 0.000 1.052 270 K CA 1.017 57.303 56.287 -0.001 0.000 0.945 270 K CB 0.020 32.506 32.500 -0.024 0.000 0.722 270 K HN 0.003 nan 8.250 nan 0.000 0.443 271 Q N 0.346 120.170 119.800 0.041 0.000 2.172 271 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 271 Q C 1.648 177.694 176.000 0.077 0.000 0.964 271 Q CA 1.243 57.076 55.803 0.050 0.000 0.855 271 Q CB -0.213 28.563 28.738 0.062 0.000 0.918 271 Q HN 0.256 nan 8.270 nan 0.000 0.444 272 F N 0.917 120.844 119.950 -0.038 0.000 2.102 272 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 272 F C 2.003 177.768 175.800 -0.059 0.000 1.105 272 F CA 1.879 59.865 58.000 -0.024 0.000 1.239 272 F CB -0.218 38.750 39.000 -0.052 0.000 0.991 272 F HN 0.172 nan 8.300 nan 0.000 0.474 273 E N -0.186 120.037 120.200 0.038 0.000 2.209 273 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 273 E C 2.071 178.571 176.600 -0.167 0.000 0.993 273 E CA 1.804 58.145 56.400 -0.098 0.000 0.819 273 E CB -0.413 29.265 29.700 -0.037 0.000 0.745 273 E HN 0.522 nan 8.360 nan 0.000 0.477 274 T N -2.431 112.055 114.554 -0.114 0.000 3.035 274 T HA -0.014 4.335 4.350 -0.001 0.000 0.268 274 T C 1.506 176.141 174.700 -0.110 0.000 1.109 274 T CA 0.806 62.851 62.100 -0.091 0.000 1.119 274 T CB -0.042 68.799 68.868 -0.045 0.000 0.900 274 T HN 0.102 nan 8.240 nan 0.000 0.503 275 K N 0.848 121.142 120.400 -0.177 0.000 2.334 275 K HA 0.327 4.646 4.320 -0.001 0.000 0.195 275 K C 0.987 177.505 176.600 -0.136 0.000 1.045 275 K CA 0.041 56.263 56.287 -0.109 0.000 1.004 275 K CB 0.054 32.509 32.500 -0.075 0.000 0.837 275 K HN 0.625 nan 8.250 nan 0.000 0.510 276 I N 0.659 120.942 120.570 -0.478 0.000 2.575 276 I HA 0.233 4.402 4.170 -0.001 0.000 0.285 276 I C -2.655 173.240 176.117 -0.370 0.000 1.085 276 I CA -2.523 58.341 61.300 -0.726 0.000 1.403 276 I CB 0.482 37.753 38.000 -1.215 0.000 1.409 276 I HN -0.268 nan 8.210 nan 0.000 0.557 277 P HA 0.146 nan 4.420 nan 0.000 0.267 277 P C -1.115 176.124 177.300 -0.102 0.000 1.205 277 P CA -0.025 63.045 63.100 -0.050 0.000 0.765 277 P CB 0.356 32.114 31.700 0.097 0.000 0.828 278 K N 2.565 122.928 120.400 -0.062 0.000 3.320 278 K HA 0.224 4.543 4.320 -0.001 0.000 0.194 278 K C -2.186 174.404 176.600 -0.017 0.000 1.085 278 K CA -0.971 55.283 56.287 -0.055 0.000 0.901 278 K CB 0.551 33.000 32.500 -0.085 0.000 0.765 278 K HN 0.465 nan 8.250 nan 0.000 0.480 279 P HA 0.199 nan 4.420 nan 0.000 0.274 279 P C -0.201 177.107 177.300 0.014 0.000 1.231 279 P CA -0.365 62.743 63.100 0.014 0.000 0.790 279 P CB 1.294 33.012 31.700 0.030 0.000 0.951 280 L N 0.000 121.230 121.223 0.012 0.000 2.949 280 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 280 L CA 0.000 54.847 54.840 0.012 0.000 0.813 280 L CB 0.000 42.063 42.059 0.007 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502