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 4daa_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 LKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIP 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 3.963 3.960 0.006 0.000 0.244 1 G C 0.000 174.677 174.900 -0.372 0.000 0.946 1 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 2 Y N 0.080 120.398 120.300 0.029 0.000 2.524 2 Y HA 0.742 5.296 4.550 0.006 0.000 0.344 2 Y C 0.305 176.245 175.900 0.068 0.000 1.012 2 Y CA -0.503 57.621 58.100 0.039 0.000 1.068 2 Y CB 2.744 41.228 38.460 0.039 0.000 1.249 2 Y HN 0.450 nan 8.280 nan 0.000 0.468 3 T N 3.044 117.721 114.554 0.205 0.000 2.893 3 T HA 0.393 4.747 4.350 0.006 0.000 0.291 3 T C -1.517 173.312 174.700 0.214 0.000 1.028 3 T CA -0.667 61.545 62.100 0.187 0.000 0.995 3 T CB 1.457 70.370 68.868 0.076 0.000 1.051 3 T HN 0.408 nan 8.240 nan 0.000 0.470 4 L N 3.025 124.378 121.223 0.216 0.000 2.278 4 L HA 0.572 4.916 4.340 0.006 0.000 0.287 4 L C -1.465 175.576 176.870 0.286 0.000 1.072 4 L CA -0.377 54.577 54.840 0.189 0.000 0.819 4 L CB 0.200 42.328 42.059 0.115 0.000 1.176 4 L HN 0.713 nan 8.230 nan 0.000 0.435 5 W N 8.062 129.392 121.300 0.050 0.000 2.363 5 W HA 0.367 5.030 4.660 0.006 0.000 0.314 5 W C 0.287 176.833 176.519 0.045 0.000 0.994 5 W CA -0.672 56.707 57.345 0.056 0.000 1.449 5 W CB 0.018 29.506 29.460 0.046 0.000 1.248 5 W HN 0.846 nan 8.180 nan 0.000 0.409 6 N N 2.195 121.043 118.700 0.247 0.000 2.213 6 N HA -0.329 4.414 4.740 0.006 0.000 0.179 6 N C 0.437 175.970 175.510 0.037 0.000 0.626 6 N CA 2.416 55.558 53.050 0.154 0.000 1.436 6 N CB -1.236 37.252 38.487 0.001 0.000 1.439 6 N HN 0.561 nan 8.380 nan 0.000 0.407 7 D N 1.596 121.938 120.400 -0.096 0.000 2.462 7 D HA 0.156 4.800 4.640 0.006 0.000 0.221 7 D C -0.265 175.918 176.300 -0.194 0.000 1.173 7 D CA 0.339 54.124 54.000 -0.358 0.000 0.831 7 D CB 0.146 40.598 40.800 -0.580 0.000 1.001 7 D HN 0.244 nan 8.370 nan 0.000 0.499 8 Q N 0.457 120.210 119.800 -0.078 0.000 2.365 8 Q HA 0.379 4.723 4.340 0.006 0.000 0.269 8 Q C -0.528 175.517 176.000 0.074 0.000 1.061 8 Q CA -0.672 55.123 55.803 -0.013 0.000 0.816 8 Q CB 2.871 31.605 28.738 -0.007 0.000 1.325 8 Q HN 0.169 nan 8.270 nan 0.000 0.446 9 I N 3.380 123.992 120.570 0.069 0.000 2.307 9 I HA 0.292 4.465 4.170 0.006 0.000 0.289 9 I C 0.403 176.643 176.117 0.204 0.000 1.021 9 I CA -0.508 60.866 61.300 0.123 0.000 1.224 9 I CB 0.504 38.531 38.000 0.044 0.000 1.376 9 I HN 0.316 nan 8.210 nan 0.000 0.470 10 V N 3.665 123.747 119.914 0.280 0.000 3.126 10 V HA 0.633 4.757 4.120 0.006 0.000 0.314 10 V C -0.007 176.228 176.094 0.235 0.000 1.138 10 V CA -1.302 61.170 62.300 0.287 0.000 1.034 10 V CB 1.937 33.923 31.823 0.272 0.000 1.075 10 V HN 0.530 nan 8.190 nan 0.000 0.442 11 K N 1.179 121.626 120.400 0.078 0.000 2.355 11 K HA 0.187 4.511 4.320 0.006 0.000 0.270 11 K C 0.725 177.232 176.600 -0.154 0.000 1.003 11 K CA 0.371 56.526 56.287 -0.220 0.000 0.957 11 K CB 0.353 32.755 32.500 -0.163 0.000 0.939 11 K HN 0.806 nan 8.250 nan 0.000 0.482 12 D N 2.526 122.791 120.400 -0.225 0.000 2.149 12 D HA -0.184 4.459 4.640 0.006 0.000 0.194 12 D C 1.126 177.312 176.300 -0.190 0.000 1.001 12 D CA 1.565 55.451 54.000 -0.189 0.000 0.849 12 D CB 0.096 40.778 40.800 -0.197 0.000 0.939 12 D HN 0.561 nan 8.370 nan 0.000 0.449 13 E N 0.845 120.948 120.200 -0.162 0.000 2.118 13 E HA -0.162 4.191 4.350 0.006 0.000 0.195 13 E C 1.841 178.363 176.600 -0.131 0.000 0.992 13 E CA 0.849 57.166 56.400 -0.138 0.000 0.804 13 E CB -0.275 29.363 29.700 -0.104 0.000 0.741 13 E HN 0.488 nan 8.360 nan 0.000 0.458 14 E N 0.222 120.364 120.200 -0.097 0.000 2.418 14 E HA -0.032 4.322 4.350 0.006 0.000 0.197 14 E C -0.147 176.326 176.600 -0.212 0.000 1.026 14 E CA 0.144 56.520 56.400 -0.039 0.000 0.862 14 E CB 0.242 30.002 29.700 0.099 0.000 0.799 14 E HN 0.046 nan 8.360 nan 0.000 0.518 15 V N 3.108 122.753 119.914 -0.448 0.000 2.508 15 V HA 0.057 4.180 4.120 0.006 0.000 0.281 15 V C 0.146 175.807 176.094 -0.722 0.000 1.041 15 V CA 0.048 61.752 62.300 -0.993 0.000 1.016 15 V CB 0.595 31.941 31.823 -0.796 0.000 0.984 15 V HN 0.125 nan 8.190 nan 0.000 0.478 16 K N 5.006 124.917 120.400 -0.814 0.000 2.541 16 K HA 0.578 4.901 4.320 0.006 0.000 0.250 16 K C -1.588 174.883 176.600 -0.215 0.000 0.950 16 K CA -0.810 55.270 56.287 -0.346 0.000 0.805 16 K CB 2.056 34.475 32.500 -0.136 0.000 1.166 16 K HN 0.299 nan 8.250 nan 0.000 0.430 17 I N 2.025 122.467 120.570 -0.212 0.000 2.365 17 I HA 0.164 4.338 4.170 0.006 0.000 0.291 17 I C 0.515 176.564 176.117 -0.113 0.000 1.004 17 I CA -0.273 60.940 61.300 -0.146 0.000 1.311 17 I CB 1.041 38.897 38.000 -0.240 0.000 1.401 17 I HN 0.780 nan 8.210 nan 0.000 0.491 18 D N 5.608 125.994 120.400 -0.023 0.000 2.350 18 D HA 0.039 4.682 4.640 0.006 0.000 0.249 18 D C 1.104 177.402 176.300 -0.003 0.000 1.119 18 D CA -0.269 53.733 54.000 0.003 0.000 0.886 18 D CB 1.566 42.400 40.800 0.057 0.000 1.195 18 D HN 0.581 nan 8.370 nan 0.000 0.437 19 K N 2.226 122.638 120.400 0.021 0.000 2.281 19 K HA -0.144 4.179 4.320 0.006 0.000 0.203 19 K C 0.802 177.500 176.600 0.164 0.000 1.046 19 K CA 1.277 57.638 56.287 0.123 0.000 0.938 19 K CB 0.126 32.685 32.500 0.098 0.000 0.737 19 K HN 0.390 nan 8.250 nan 0.000 0.458 20 E N 1.466 121.724 120.200 0.095 0.000 2.437 20 E HA 0.018 4.371 4.350 0.006 0.000 0.195 20 E C -0.650 176.013 176.600 0.104 0.000 1.029 20 E CA -0.329 56.119 56.400 0.081 0.000 0.948 20 E CB 0.289 30.028 29.700 0.065 0.000 1.082 20 E HN 0.266 nan 8.360 nan 0.000 0.456 21 D N 1.308 121.780 120.400 0.121 0.000 2.417 21 D HA -0.002 4.641 4.640 0.006 0.000 0.250 21 D C 0.921 177.314 176.300 0.155 0.000 1.166 21 D CA 0.143 54.219 54.000 0.128 0.000 0.881 21 D CB 0.715 41.584 40.800 0.116 0.000 1.164 21 D HN 0.064 nan 8.370 nan 0.000 0.467 22 R N 2.416 123.020 120.500 0.173 0.000 2.249 22 R HA -0.115 4.228 4.340 0.006 0.000 0.230 22 R C 1.882 178.318 176.300 0.225 0.000 1.121 22 R CA 1.080 57.340 56.100 0.267 0.000 0.997 22 R CB -0.041 30.404 30.300 0.242 0.000 0.867 22 R HN 0.497 nan 8.270 nan 0.000 0.465 23 G N -0.398 108.500 108.800 0.164 0.000 2.430 23 G HA2 -0.263 3.700 3.960 0.006 0.000 0.216 23 G HA3 -0.263 3.700 3.960 0.006 0.000 0.216 23 G C 1.058 176.046 174.900 0.145 0.000 1.146 23 G CA 0.015 45.201 45.100 0.143 0.000 0.793 23 G HN 0.268 nan 8.290 nan 0.000 0.537 24 Y N 0.930 121.222 120.300 -0.013 0.000 2.395 24 Y HA 0.111 4.665 4.550 0.007 0.000 0.293 24 Y C 2.731 178.548 175.900 -0.137 0.000 1.123 24 Y CA 1.214 59.276 58.100 -0.062 0.000 1.227 24 Y CB 0.267 38.694 38.460 -0.054 0.000 1.012 24 Y HN 0.265 nan 8.280 nan 0.000 0.552 25 Q N -2.481 117.184 119.800 -0.226 0.000 2.396 25 Q HA 0.087 4.430 4.340 0.006 0.000 0.220 25 Q C 0.504 176.058 176.000 -0.743 0.000 0.900 25 Q CA 0.659 56.107 55.803 -0.591 0.000 0.925 25 Q CB 0.362 28.634 28.738 -0.777 0.000 1.065 25 Q HN 0.452 nan 8.270 nan 0.000 0.535 26 F N -1.342 118.548 119.950 -0.100 0.000 2.798 26 F HA 0.342 4.872 4.527 0.005 0.000 0.328 26 F C 1.092 176.835 175.800 -0.095 0.000 1.098 26 F CA 0.160 58.094 58.000 -0.109 0.000 1.172 26 F CB 1.068 40.008 39.000 -0.100 0.000 1.072 26 F HN 0.027 nan 8.300 nan 0.000 0.555 27 G N 1.244 110.090 108.800 0.076 0.000 2.225 27 G HA2 -0.327 3.637 3.960 0.006 0.000 0.267 27 G HA3 -0.327 3.637 3.960 0.006 0.000 0.267 27 G C 0.018 174.954 174.900 0.059 0.000 1.024 27 G CA 0.517 45.638 45.100 0.034 0.000 0.784 27 G HN 0.324 nan 8.290 nan 0.000 0.507 28 D N 0.853 121.322 120.400 0.114 0.000 2.608 28 D HA 0.509 5.153 4.640 0.006 0.000 0.224 28 D C 0.875 177.211 176.300 0.060 0.000 1.123 28 D CA 1.211 55.257 54.000 0.077 0.000 1.030 28 D CB -0.422 40.428 40.800 0.082 0.000 1.093 28 D HN 0.794 nan 8.370 nan 0.000 0.497 29 G N -0.424 108.418 108.800 0.069 0.000 2.559 29 G HA2 0.529 4.492 3.960 0.006 0.000 0.291 29 G HA3 0.529 4.492 3.960 0.006 0.000 0.291 29 G C -1.207 173.762 174.900 0.114 0.000 1.424 29 G CA -0.259 44.889 45.100 0.080 0.000 0.786 29 G HN 0.334 nan 8.290 nan 0.000 0.485 30 V N -1.927 118.059 119.914 0.121 0.000 3.040 30 V HA 0.960 5.084 4.120 0.006 0.000 0.312 30 V C -0.732 175.463 176.094 0.169 0.000 1.115 30 V CA -1.106 61.285 62.300 0.151 0.000 0.998 30 V CB 1.266 33.125 31.823 0.061 0.000 1.042 30 V HN 1.774 nan 8.190 nan 0.000 0.433 31 Y N -0.462 119.771 120.300 -0.112 0.000 2.715 31 Y HA 1.003 5.556 4.550 0.006 0.000 0.331 31 Y C -0.918 174.720 175.900 -0.435 0.000 1.197 31 Y CA -1.259 56.653 58.100 -0.313 0.000 1.079 31 Y CB 1.530 39.809 38.460 -0.302 0.000 1.298 31 Y HN 0.705 nan 8.280 nan 0.000 0.477 32 E N 0.082 119.737 120.200 -0.909 0.000 2.407 32 E HA 0.624 4.977 4.350 0.006 0.000 0.279 32 E C -1.875 174.189 176.600 -0.893 0.000 1.012 32 E CA -0.753 55.042 56.400 -1.008 0.000 0.800 32 E CB 2.851 31.827 29.700 -1.207 0.000 1.276 32 E HN 0.581 nan 8.360 nan 0.000 0.452 33 V N 1.262 120.838 119.914 -0.563 0.000 2.577 33 V HA 0.456 4.580 4.120 0.006 0.000 0.303 33 V C -0.588 175.262 176.094 -0.407 0.000 1.042 33 V CA -0.813 61.324 62.300 -0.271 0.000 0.872 33 V CB 2.071 33.848 31.823 -0.077 0.000 0.998 33 V HN 0.406 nan 8.190 nan 0.000 0.423 34 V N 4.728 124.560 119.914 -0.137 0.000 2.444 34 V HA 0.461 4.584 4.120 0.006 0.000 0.294 34 V C 0.143 176.277 176.094 0.067 0.000 1.022 34 V CA -0.958 61.279 62.300 -0.106 0.000 0.850 34 V CB 1.913 33.782 31.823 0.078 0.000 0.992 34 V HN 0.699 nan 8.190 nan 0.000 0.426 35 K N 3.260 123.725 120.400 0.109 0.000 2.298 35 K HA 0.463 4.787 4.320 0.006 0.000 0.280 35 K C -0.878 175.701 176.600 -0.034 0.000 1.032 35 K CA -0.012 56.290 56.287 0.026 0.000 0.958 35 K CB 1.524 34.027 32.500 0.006 0.000 0.978 35 K HN 0.442 nan 8.250 nan 0.000 0.472 36 V N 5.689 125.498 119.914 -0.175 0.000 2.487 36 V HA 0.315 4.438 4.120 0.006 0.000 0.298 36 V C -1.202 174.757 176.094 -0.225 0.000 1.028 36 V CA -0.825 61.414 62.300 -0.101 0.000 0.860 36 V CB 1.130 32.934 31.823 -0.032 0.000 0.991 36 V HN 0.555 nan 8.190 nan 0.000 0.427 37 Y N 3.872 124.197 120.300 0.042 0.000 2.328 37 Y HA 0.436 4.990 4.550 0.006 0.000 0.336 37 Y C 1.029 176.931 175.900 0.003 0.000 0.960 37 Y CA -1.029 57.072 58.100 0.002 0.000 1.134 37 Y CB 1.261 39.688 38.460 -0.055 0.000 1.166 37 Y HN 0.727 nan 8.280 nan 0.000 0.464 38 N N 2.625 121.413 118.700 0.145 0.000 2.708 38 N HA -0.233 4.510 4.740 0.006 0.000 0.249 38 N C 1.068 176.614 175.510 0.060 0.000 1.097 38 N CA 1.478 54.579 53.050 0.084 0.000 0.710 38 N CB -0.954 37.578 38.487 0.074 0.000 1.032 38 N HN 1.226 nan 8.380 nan 0.000 0.551 39 G N -0.522 108.306 108.800 0.047 0.000 2.176 39 G HA2 -0.321 3.643 3.960 0.006 0.000 0.253 39 G HA3 -0.321 3.643 3.960 0.006 0.000 0.253 39 G C -0.224 174.687 174.900 0.017 0.000 0.979 39 G CA 0.575 45.683 45.100 0.014 0.000 0.641 39 G HN 0.571 nan 8.290 nan 0.000 0.530 40 E N 0.405 120.650 120.200 0.075 0.000 2.158 40 E HA 0.598 4.951 4.350 0.006 0.000 0.271 40 E C 0.738 177.431 176.600 0.155 0.000 0.911 40 E CA -0.817 55.646 56.400 0.104 0.000 0.767 40 E CB 0.475 30.251 29.700 0.127 0.000 1.120 40 E HN 0.337 nan 8.360 nan 0.000 0.405 41 M N 3.510 123.188 119.600 0.129 0.000 2.228 41 M HA 0.158 4.641 4.480 0.006 0.000 0.351 41 M C -0.333 176.139 176.300 0.285 0.000 1.233 41 M CA -0.126 55.268 55.300 0.158 0.000 1.129 41 M CB 0.388 33.027 32.600 0.065 0.000 1.604 41 M HN 0.417 nan 8.290 nan 0.000 0.457 42 F N 3.444 123.494 119.950 0.167 0.000 2.410 42 F HA 0.235 4.765 4.527 0.005 0.000 0.349 42 F C 0.813 176.738 175.800 0.209 0.000 1.117 42 F CA -0.556 57.573 58.000 0.215 0.000 1.104 42 F CB 0.540 39.758 39.000 0.363 0.000 1.122 42 F HN 0.851 nan 8.300 nan 0.000 0.483 43 T N 1.884 116.264 114.554 -0.290 0.000 3.760 43 T HA -0.220 4.134 4.350 0.006 0.000 0.366 43 T C 1.036 175.726 174.700 -0.017 0.000 0.761 43 T CA 0.665 62.594 62.100 -0.285 0.000 1.887 43 T CB -2.851 65.668 68.868 -0.582 0.000 1.811 43 T HN 0.557 nan 8.240 nan 0.000 0.749 44 V N 0.532 120.479 119.914 0.055 0.000 2.282 44 V HA -0.312 3.812 4.120 0.006 0.000 0.249 44 V C 2.835 178.969 176.094 0.066 0.000 1.057 44 V CA 2.260 64.600 62.300 0.066 0.000 1.032 44 V CB -0.667 31.098 31.823 -0.097 0.000 0.645 44 V HN 0.731 nan 8.190 nan 0.000 0.447 45 N N 0.292 119.022 118.700 0.049 0.000 2.149 45 N HA -0.196 4.548 4.740 0.006 0.000 0.188 45 N C 1.878 177.382 175.510 -0.009 0.000 1.019 45 N CA 1.720 54.796 53.050 0.044 0.000 0.857 45 N CB -0.243 38.274 38.487 0.050 0.000 0.997 45 N HN 0.555 nan 8.380 nan 0.000 0.426 46 E N 0.306 120.467 120.200 -0.066 0.000 2.077 46 E HA -0.107 4.247 4.350 0.006 0.000 0.193 46 E C 1.934 178.446 176.600 -0.148 0.000 0.989 46 E CA 0.956 57.270 56.400 -0.144 0.000 0.800 46 E CB -0.280 29.267 29.700 -0.256 0.000 0.746 46 E HN 0.477 nan 8.360 nan 0.000 0.452 47 H N -0.285 118.775 119.070 -0.017 0.000 2.333 47 H HA 0.034 4.593 4.556 0.005 0.000 0.302 47 H C 2.276 177.626 175.328 0.036 0.000 1.075 47 H CA 1.196 57.247 56.048 0.006 0.000 1.348 47 H CB -0.233 29.564 29.762 0.057 0.000 1.393 47 H HN 0.167 nan 8.280 nan 0.000 0.509 48 I N 0.878 121.548 120.570 0.166 0.000 2.208 48 I HA -0.266 3.908 4.170 0.006 0.000 0.245 48 I C 2.090 178.243 176.117 0.060 0.000 1.097 48 I CA 1.210 62.554 61.300 0.075 0.000 1.363 48 I CB -0.200 37.782 38.000 -0.029 0.000 1.051 48 I HN 0.107 nan 8.210 nan 0.000 0.413 49 D N 0.558 120.957 120.400 -0.002 0.000 2.104 49 D HA -0.219 4.425 4.640 0.006 0.000 0.194 49 D C 2.229 178.557 176.300 0.047 0.000 0.994 49 D CA 1.269 55.258 54.000 -0.018 0.000 0.830 49 D CB -0.290 40.486 40.800 -0.040 0.000 0.959 49 D HN 0.237 nan 8.370 nan 0.000 0.452 50 R N 0.063 120.579 120.500 0.027 0.000 2.096 50 R HA -0.107 4.237 4.340 0.006 0.000 0.235 50 R C 2.392 178.714 176.300 0.036 0.000 1.127 50 R CA 0.627 56.736 56.100 0.015 0.000 0.968 50 R CB -0.400 29.885 30.300 -0.026 0.000 0.861 50 R HN 0.121 nan 8.270 nan 0.000 0.440 51 L N -0.009 121.250 121.223 0.060 0.000 2.012 51 L HA -0.220 4.124 4.340 0.006 0.000 0.210 51 L C 1.713 178.614 176.870 0.052 0.000 1.073 51 L CA 1.780 56.634 54.840 0.024 0.000 0.748 51 L CB -0.476 41.602 42.059 0.031 0.000 0.891 51 L HN 0.184 nan 8.230 nan 0.000 0.431 52 Y N -0.488 119.788 120.300 -0.041 0.000 2.293 52 Y HA -0.095 4.458 4.550 0.006 0.000 0.291 52 Y C 2.487 178.384 175.900 -0.005 0.000 1.137 52 Y CA 0.980 59.073 58.100 -0.011 0.000 1.202 52 Y CB -1.023 37.436 38.460 -0.003 0.000 0.990 52 Y HN 0.314 nan 8.280 nan 0.000 0.537 53 A N -0.925 121.978 122.820 0.139 0.000 1.873 53 A HA -0.152 4.172 4.320 0.006 0.000 0.215 53 A C 2.463 180.071 177.584 0.041 0.000 1.186 53 A CA 1.849 53.929 52.037 0.072 0.000 0.616 53 A CB -0.993 18.033 19.000 0.043 0.000 0.823 53 A HN 0.350 nan 8.150 nan 0.000 0.442 54 S N -0.046 115.669 115.700 0.026 0.000 2.359 54 S HA -0.099 4.374 4.470 0.006 0.000 0.224 54 S C 2.332 176.945 174.600 0.021 0.000 1.035 54 S CA 1.338 59.550 58.200 0.018 0.000 1.018 54 S CB -0.528 62.671 63.200 -0.002 0.000 0.876 54 S HN 0.805 nan 8.310 nan 0.000 0.448 55 A N 1.092 123.908 122.820 -0.006 0.000 1.940 55 A HA -0.180 4.144 4.320 0.006 0.000 0.219 55 A C 2.023 179.598 177.584 -0.015 0.000 1.176 55 A CA 1.814 53.831 52.037 -0.034 0.000 0.631 55 A CB -0.573 18.363 19.000 -0.107 0.000 0.814 55 A HN 0.620 nan 8.150 nan 0.000 0.446 56 E N -0.157 120.051 120.200 0.012 0.000 2.106 56 E HA -0.166 4.188 4.350 0.006 0.000 0.192 56 E C 1.854 178.479 176.600 0.041 0.000 0.984 56 E CA 1.121 57.539 56.400 0.030 0.000 0.806 56 E CB -0.093 29.638 29.700 0.051 0.000 0.750 56 E HN 0.603 nan 8.360 nan 0.000 0.458 57 K N 0.356 120.781 120.400 0.042 0.000 2.280 57 K HA -0.112 4.211 4.320 0.006 0.000 0.202 57 K C 1.835 178.484 176.600 0.082 0.000 1.047 57 K CA 1.350 57.667 56.287 0.050 0.000 0.942 57 K CB -0.133 32.389 32.500 0.035 0.000 0.739 57 K HN 0.416 nan 8.250 nan 0.000 0.457 58 I N -2.944 117.675 120.570 0.081 0.000 3.927 58 I HA 0.220 4.393 4.170 0.006 0.000 0.332 58 I C -0.714 175.427 176.117 0.040 0.000 1.485 58 I CA -0.597 60.770 61.300 0.112 0.000 1.131 58 I CB 0.328 38.393 38.000 0.107 0.000 1.092 58 I HN -0.024 nan 8.210 nan 0.000 0.410 59 R N 1.176 121.704 120.500 0.046 0.000 3.525 59 R HA -0.100 4.243 4.340 0.006 0.000 0.276 59 R C -0.399 175.820 176.300 -0.135 0.000 1.116 59 R CA 0.600 56.710 56.100 0.017 0.000 0.745 59 R CB -2.199 28.237 30.300 0.227 0.000 1.185 59 R HN 0.541 nan 8.270 nan 0.000 0.454 60 I N 0.462 120.952 120.570 -0.134 0.000 2.428 60 I HA 0.163 4.337 4.170 0.006 0.000 0.296 60 I C 0.712 176.766 176.117 -0.105 0.000 0.985 60 I CA -0.213 60.994 61.300 -0.155 0.000 1.260 60 I CB 1.922 39.839 38.000 -0.137 0.000 1.389 60 I HN -0.075 nan 8.210 nan 0.000 0.484 61 T N 6.887 121.379 114.554 -0.104 0.000 2.893 61 T HA 0.460 4.814 4.350 0.006 0.000 0.324 61 T C 0.094 174.720 174.700 -0.123 0.000 1.082 61 T CA -0.380 61.670 62.100 -0.083 0.000 0.983 61 T CB 0.202 69.042 68.868 -0.047 0.000 1.005 61 T HN 0.257 nan 8.240 nan 0.000 0.475 62 I N 6.248 126.714 120.570 -0.174 0.000 2.581 62 I HA 0.096 4.269 4.170 0.006 0.000 0.285 62 I C -0.649 175.362 176.117 -0.177 0.000 1.129 62 I CA -1.573 59.594 61.300 -0.221 0.000 1.397 62 I CB 0.977 38.745 38.000 -0.386 0.000 1.399 62 I HN 0.425 nan 8.210 nan 0.000 0.537 63 P HA -0.123 nan 4.420 nan 0.000 0.231 63 P C -0.476 176.674 177.300 -0.251 0.000 1.158 63 P CA 1.231 64.118 63.100 -0.355 0.000 0.763 63 P CB 0.062 31.455 31.700 -0.511 0.000 0.805 64 Y N -0.070 120.309 120.300 0.132 0.000 2.549 64 Y HA 0.388 4.942 4.550 0.006 0.000 0.339 64 Y C 1.361 177.439 175.900 0.297 0.000 1.053 64 Y CA -1.723 56.476 58.100 0.166 0.000 1.105 64 Y CB 0.195 38.727 38.460 0.121 0.000 1.258 64 Y HN -0.280 nan 8.280 nan 0.000 0.478 65 T N -2.070 112.720 114.554 0.393 0.000 2.882 65 T HA 0.266 4.619 4.350 0.006 0.000 0.287 65 T C 0.804 175.683 174.700 0.298 0.000 1.014 65 T CA -0.859 61.410 62.100 0.282 0.000 1.049 65 T CB 0.955 69.914 68.868 0.150 0.000 1.001 65 T HN 0.657 nan 8.240 nan 0.000 0.525 66 K N 0.698 121.135 120.400 0.062 0.000 2.211 66 K HA -0.145 4.179 4.320 0.006 0.000 0.204 66 K C 1.622 178.302 176.600 0.134 0.000 1.047 66 K CA 1.676 57.937 56.287 -0.043 0.000 0.935 66 K CB -0.136 32.180 32.500 -0.307 0.000 0.728 66 K HN 0.627 nan 8.250 nan 0.000 0.452 67 D N 0.969 121.426 120.400 0.096 0.000 2.103 67 D HA -0.144 4.499 4.640 0.006 0.000 0.199 67 D C 1.906 178.281 176.300 0.124 0.000 0.978 67 D CA 1.100 55.144 54.000 0.073 0.000 0.829 67 D CB 0.041 40.844 40.800 0.005 0.000 0.981 67 D HN 0.067 nan 8.370 nan 0.000 0.464 68 K N 0.633 121.112 120.400 0.131 0.000 2.026 68 K HA -0.154 4.169 4.320 0.006 0.000 0.208 68 K C 1.977 178.640 176.600 0.105 0.000 1.048 68 K CA 0.780 57.109 56.287 0.070 0.000 0.929 68 K CB -0.621 31.902 32.500 0.038 0.000 0.713 68 K HN -0.060 nan 8.250 nan 0.000 0.439 69 F N 0.987 121.006 119.950 0.115 0.000 2.126 69 F HA -0.166 4.364 4.527 0.005 0.000 0.299 69 F C 2.323 178.153 175.800 0.049 0.000 1.096 69 F CA 2.191 60.254 58.000 0.106 0.000 1.255 69 F CB -0.760 38.382 39.000 0.236 0.000 0.997 69 F HN 0.362 nan 8.300 nan 0.000 0.479 70 H N -0.826 118.391 119.070 0.244 0.000 2.352 70 H HA -0.208 4.352 4.556 0.006 0.000 0.299 70 H C 2.443 177.828 175.328 0.096 0.000 1.097 70 H CA 1.990 58.117 56.048 0.131 0.000 1.311 70 H CB -0.143 29.663 29.762 0.073 0.000 1.377 70 H HN 0.405 nan 8.280 nan 0.000 0.504 71 Q N 0.238 120.194 119.800 0.259 0.000 2.079 71 Q HA -0.134 4.210 4.340 0.006 0.000 0.200 71 Q C 2.276 178.330 176.000 0.090 0.000 0.974 71 Q CA 1.507 57.394 55.803 0.141 0.000 0.840 71 Q CB 0.060 28.818 28.738 0.033 0.000 0.898 71 Q HN 0.573 nan 8.270 nan 0.000 0.430 72 L N 0.364 121.595 121.223 0.014 0.000 2.046 72 L HA -0.206 4.137 4.340 0.006 0.000 0.208 72 L C 2.463 179.320 176.870 -0.021 0.000 1.077 72 L CA 0.857 55.660 54.840 -0.062 0.000 0.747 72 L CB -0.433 41.493 42.059 -0.220 0.000 0.896 72 L HN 0.298 nan 8.230 nan 0.000 0.432 73 L N -1.072 120.147 121.223 -0.007 0.000 2.083 73 L HA -0.251 4.093 4.340 0.006 0.000 0.209 73 L C 2.790 179.658 176.870 -0.003 0.000 1.083 73 L CA 1.109 55.918 54.840 -0.052 0.000 0.752 73 L CB -0.855 41.118 42.059 -0.143 0.000 0.899 73 L HN 0.396 nan 8.230 nan 0.000 0.433 74 H N 0.772 119.823 119.070 -0.031 0.000 2.357 74 H HA -0.140 4.420 4.556 0.006 0.000 0.301 74 H C 1.943 177.271 175.328 0.000 0.000 1.082 74 H CA 1.679 57.729 56.048 0.004 0.000 1.342 74 H CB 0.305 30.111 29.762 0.074 0.000 1.389 74 H HN 0.427 nan 8.280 nan 0.000 0.511 75 E N -0.058 120.240 120.200 0.164 0.000 2.150 75 E HA -0.120 4.234 4.350 0.006 0.000 0.193 75 E C 2.265 178.866 176.600 0.003 0.000 0.985 75 E CA 0.427 56.876 56.400 0.081 0.000 0.814 75 E CB 0.081 29.805 29.700 0.039 0.000 0.752 75 E HN 0.213 nan 8.360 nan 0.000 0.466 76 L N 0.550 121.774 121.223 0.002 0.000 2.093 76 L HA -0.125 4.218 4.340 0.006 0.000 0.208 76 L C 2.104 178.973 176.870 -0.001 0.000 1.085 76 L CA 1.272 56.120 54.840 0.013 0.000 0.755 76 L CB -0.112 41.965 42.059 0.030 0.000 0.904 76 L HN -0.069 nan 8.230 nan 0.000 0.435 77 V N -0.537 119.351 119.914 -0.044 0.000 2.667 77 V HA -0.138 3.985 4.120 0.006 0.000 0.252 77 V C 2.492 178.542 176.094 -0.074 0.000 1.065 77 V CA 1.237 63.497 62.300 -0.067 0.000 1.083 77 V CB -0.639 31.110 31.823 -0.124 0.000 0.692 77 V HN 0.412 nan 8.190 nan 0.000 0.468 78 E N 0.161 120.310 120.200 -0.085 0.000 2.033 78 E HA -0.105 4.249 4.350 0.006 0.000 0.189 78 E C 2.276 178.843 176.600 -0.055 0.000 0.979 78 E CA 0.730 57.092 56.400 -0.064 0.000 0.802 78 E CB -0.307 29.373 29.700 -0.033 0.000 0.763 78 E HN 0.409 nan 8.360 nan 0.000 0.449 79 K N 1.062 121.413 120.400 -0.082 0.000 2.063 79 K HA -0.062 4.261 4.320 0.006 0.000 0.208 79 K C 1.550 178.133 176.600 -0.029 0.000 1.048 79 K CA 0.749 56.936 56.287 -0.166 0.000 0.928 79 K CB -0.284 32.028 32.500 -0.313 0.000 0.713 79 K HN 0.111 nan 8.250 nan 0.000 0.442 80 N N 1.215 119.946 118.700 0.052 0.000 2.398 80 N HA -0.048 4.695 4.740 0.006 0.000 0.188 80 N C -0.535 175.008 175.510 0.056 0.000 1.122 80 N CA 0.126 53.242 53.050 0.111 0.000 0.866 80 N CB 0.333 38.887 38.487 0.112 0.000 0.970 80 N HN 0.235 nan 8.380 nan 0.000 0.462 81 E N 0.443 120.655 120.200 0.020 0.000 2.269 81 E HA -0.222 4.131 4.350 0.006 0.000 0.223 81 E C -0.598 176.005 176.600 0.005 0.000 1.244 81 E CA 0.037 56.442 56.400 0.008 0.000 0.713 81 E CB -1.308 28.403 29.700 0.019 0.000 1.178 81 E HN 0.200 nan 8.360 nan 0.000 0.370 82 L N 0.951 122.171 121.223 -0.005 0.000 2.410 82 L HA 0.098 4.441 4.340 0.006 0.000 0.273 82 L C 1.072 177.935 176.870 -0.012 0.000 1.144 82 L CA 0.698 55.531 54.840 -0.012 0.000 0.863 82 L CB 0.704 42.749 42.059 -0.024 0.000 1.140 82 L HN 0.196 nan 8.230 nan 0.000 0.463 83 N N 2.323 121.021 118.700 -0.004 0.000 2.433 83 N HA 0.087 4.830 4.740 0.006 0.000 0.213 83 N C -0.482 175.034 175.510 0.010 0.000 1.032 83 N CA 0.519 53.574 53.050 0.009 0.000 1.047 83 N CB 0.606 39.103 38.487 0.016 0.000 1.293 83 N HN 0.628 nan 8.380 nan 0.000 0.524 84 T N 0.358 114.915 114.554 0.005 0.000 2.815 84 T HA 0.668 5.022 4.350 0.006 0.000 0.289 84 T C -0.149 174.531 174.700 -0.033 0.000 1.000 84 T CA -0.423 61.672 62.100 -0.008 0.000 0.958 84 T CB 1.557 70.447 68.868 0.036 0.000 0.944 84 T HN 0.584 nan 8.240 nan 0.000 0.442 85 G N 2.188 110.943 108.800 -0.076 0.000 2.593 85 G HA2 0.404 4.367 3.960 0.006 0.000 0.103 85 G HA3 0.404 4.367 3.960 0.006 0.000 0.103 85 G C -1.505 173.391 174.900 -0.007 0.000 1.103 85 G CA -0.613 44.462 45.100 -0.043 0.000 1.109 85 G HN 0.960 nan 8.290 nan 0.000 0.516 86 H N -0.908 118.139 119.070 -0.037 0.000 3.017 86 H HA 0.721 5.280 4.556 0.006 0.000 0.346 86 H C -1.686 173.643 175.328 0.002 0.000 1.286 86 H CA -0.914 55.120 56.048 -0.024 0.000 1.120 86 H CB 1.445 31.201 29.762 -0.011 0.000 1.860 86 H HN 0.569 nan 8.280 nan 0.000 0.542 87 I N 1.586 122.255 120.570 0.164 0.000 2.474 87 I HA 0.264 4.437 4.170 0.006 0.000 0.294 87 I C -1.261 175.028 176.117 0.286 0.000 1.005 87 I CA -0.987 60.403 61.300 0.149 0.000 1.113 87 I CB 2.003 40.103 38.000 0.168 0.000 1.289 87 I HN 0.475 nan 8.210 nan 0.000 0.436 88 Y N 7.661 127.982 120.300 0.036 0.000 2.364 88 Y HA 0.703 5.256 4.550 0.006 0.000 0.340 88 Y C -1.343 174.687 175.900 0.217 0.000 0.975 88 Y CA -1.030 57.068 58.100 -0.003 0.000 1.089 88 Y CB 1.358 39.636 38.460 -0.304 0.000 1.192 88 Y HN 0.426 nan 8.280 nan 0.000 0.454 89 F N 3.172 122.750 119.950 -0.619 0.000 2.619 89 F HA 0.687 5.219 4.527 0.007 0.000 0.308 89 F C -1.683 173.916 175.800 -0.336 0.000 1.097 89 F CA -1.055 56.794 58.000 -0.251 0.000 0.953 89 F CB 1.414 40.469 39.000 0.091 0.000 1.287 89 F HN 0.565 nan 8.300 nan 0.000 0.446 90 Q N 1.008 120.872 119.800 0.107 0.000 2.501 90 Q HA 0.893 5.237 4.340 0.006 0.000 0.288 90 Q C -2.276 173.865 176.000 0.234 0.000 1.051 90 Q CA -1.306 54.566 55.803 0.114 0.000 0.788 90 Q CB 3.045 31.884 28.738 0.168 0.000 1.469 90 Q HN 0.653 nan 8.270 nan 0.000 0.416 91 V N 1.069 121.089 119.914 0.176 0.000 2.686 91 V HA 0.687 4.811 4.120 0.006 0.000 0.306 91 V C -0.410 175.745 176.094 0.103 0.000 1.065 91 V CA -0.247 62.145 62.300 0.153 0.000 0.894 91 V CB 1.792 33.682 31.823 0.112 0.000 1.004 91 V HN 1.035 nan 8.190 nan 0.000 0.424 92 T N 0.694 115.303 114.554 0.091 0.000 2.926 92 T HA 0.489 4.843 4.350 0.006 0.000 0.289 92 T C 0.698 175.411 174.700 0.022 0.000 1.054 92 T CA -0.724 61.417 62.100 0.068 0.000 1.015 92 T CB 2.143 71.071 68.868 0.100 0.000 1.167 92 T HN 0.484 nan 8.240 nan 0.000 0.526 93 R N 0.013 120.509 120.500 -0.007 0.000 2.237 93 R HA 0.310 4.653 4.340 0.006 0.000 0.219 93 R C 1.053 177.341 176.300 -0.021 0.000 1.080 93 R CA 1.226 57.288 56.100 -0.063 0.000 0.995 93 R CB -0.762 29.460 30.300 -0.130 0.000 0.875 93 R HN 1.140 nan 8.270 nan 0.000 0.462 94 G N -1.419 107.400 108.800 0.031 0.000 2.423 94 G HA2 -0.177 3.787 3.960 0.006 0.000 0.684 94 G HA3 -0.177 3.787 3.960 0.006 0.000 0.684 94 G C -0.937 174.007 174.900 0.073 0.000 1.309 94 G CA -0.685 44.443 45.100 0.047 0.000 0.950 94 G HN 0.056 nan 8.290 nan 0.000 0.587 95 T N 0.882 115.481 114.554 0.074 0.000 2.737 95 T HA 0.620 4.973 4.350 0.006 0.000 0.296 95 T C 0.317 175.060 174.700 0.072 0.000 0.922 95 T CA 0.879 63.028 62.100 0.082 0.000 1.079 95 T CB 0.993 69.909 68.868 0.080 0.000 0.892 95 T HN 1.567 nan 8.240 nan 0.000 0.514 96 S N 3.965 119.716 115.700 0.086 0.000 2.537 96 S HA 0.514 4.987 4.470 0.006 0.000 0.271 96 S C -3.084 171.573 174.600 0.096 0.000 1.148 96 S CA -1.482 56.767 58.200 0.081 0.000 0.868 96 S CB 1.275 64.522 63.200 0.079 0.000 1.115 96 S HN 0.260 nan 8.310 nan 0.000 0.461 97 P HA 0.068 nan 4.420 nan 0.000 0.258 97 P C -0.447 176.920 177.300 0.111 0.000 1.172 97 P CA 0.162 63.310 63.100 0.079 0.000 0.762 97 P CB 0.105 31.843 31.700 0.064 0.000 0.764 98 R N 2.968 123.538 120.500 0.117 0.000 2.481 98 R HA 0.244 4.588 4.340 0.006 0.000 0.291 98 R C -0.510 175.914 176.300 0.206 0.000 0.934 98 R CA 0.720 56.928 56.100 0.181 0.000 1.116 98 R CB -0.321 30.028 30.300 0.082 0.000 0.895 98 R HN 0.583 nan 8.270 nan 0.000 0.410 99 A N 3.572 126.561 122.820 0.282 0.000 2.590 99 A HA 0.227 4.550 4.320 0.006 0.000 0.296 99 A C -0.840 176.753 177.584 0.015 0.000 1.050 99 A CA -0.806 51.343 52.037 0.187 0.000 0.697 99 A CB 0.863 19.935 19.000 0.121 0.000 1.277 99 A HN 0.908 nan 8.150 nan 0.000 0.411 100 H N 0.979 120.013 119.070 -0.059 0.000 2.299 100 H HA -0.069 4.490 4.556 0.005 0.000 0.302 100 H C 1.605 176.796 175.328 -0.229 0.000 1.078 100 H CA 2.237 58.121 56.048 -0.273 0.000 1.323 100 H CB 0.015 29.707 29.762 -0.117 0.000 1.381 100 H HN 0.808 nan 8.280 nan 0.000 0.498 101 Q N 0.774 120.589 119.800 0.024 0.000 2.540 101 Q HA -0.059 4.285 4.340 0.006 0.000 0.256 101 Q C -0.586 175.486 176.000 0.121 0.000 1.084 101 Q CA -0.190 55.604 55.803 -0.015 0.000 0.956 101 Q CB 0.245 28.962 28.738 -0.034 0.000 1.303 101 Q HN 0.113 nan 8.270 nan 0.000 0.509 102 F N 1.201 121.117 119.950 -0.055 0.000 2.518 102 F HA 0.212 4.742 4.527 0.005 0.000 0.359 102 F C -1.538 174.248 175.800 -0.024 0.000 1.118 102 F CA -2.207 55.766 58.000 -0.045 0.000 1.287 102 F CB -0.784 38.201 39.000 -0.026 0.000 1.132 102 F HN 0.529 nan 8.300 nan 0.000 0.587 103 P HA 0.035 nan 4.420 nan 0.000 0.300 103 P C -0.548 176.805 177.300 0.089 0.000 1.294 103 P CA -0.282 62.875 63.100 0.095 0.000 0.757 103 P CB 0.392 32.128 31.700 0.060 0.000 1.377 104 E N -0.209 120.027 120.200 0.059 0.000 2.319 104 E HA 0.125 4.478 4.350 0.006 0.000 0.268 104 E C 0.661 177.284 176.600 0.038 0.000 1.050 104 E CA -0.082 56.347 56.400 0.048 0.000 0.878 104 E CB -0.100 29.622 29.700 0.036 0.000 1.066 104 E HN 0.171 nan 8.360 nan 0.000 0.406 105 N N 1.477 120.198 118.700 0.035 0.000 2.567 105 N HA -0.054 4.689 4.740 0.006 0.000 0.195 105 N C 0.155 175.671 175.510 0.009 0.000 1.242 105 N CA 0.433 53.496 53.050 0.022 0.000 0.884 105 N CB 0.263 38.766 38.487 0.025 0.000 1.007 105 N HN 0.384 nan 8.380 nan 0.000 0.450 106 T N -0.371 114.190 114.554 0.012 0.000 3.035 106 T HA 0.060 4.413 4.350 0.006 0.000 0.259 106 T C 1.048 175.749 174.700 0.001 0.000 1.078 106 T CA 0.082 62.186 62.100 0.007 0.000 1.132 106 T CB 0.511 69.386 68.868 0.011 0.000 0.900 106 T HN -0.103 nan 8.240 nan 0.000 0.480 107 V N 3.209 123.125 119.914 0.004 0.000 2.446 107 V HA 0.167 4.290 4.120 0.006 0.000 0.276 107 V C 0.108 176.191 176.094 -0.019 0.000 1.030 107 V CA -0.342 61.958 62.300 0.000 0.000 1.033 107 V CB 0.109 31.939 31.823 0.011 0.000 0.993 107 V HN 0.205 nan 8.190 nan 0.000 0.477 108 K N 6.922 127.308 120.400 -0.024 0.000 2.234 108 K HA 0.428 4.752 4.320 0.006 0.000 0.282 108 K C -2.439 174.137 176.600 -0.039 0.000 1.039 108 K CA -1.606 54.653 56.287 -0.047 0.000 0.928 108 K CB 0.630 33.098 32.500 -0.054 0.000 1.039 108 K HN 0.377 nan 8.250 nan 0.000 0.470 109 P HA -0.014 nan 4.420 nan 0.000 0.268 109 P C -0.897 176.407 177.300 0.008 0.000 1.208 109 P CA -0.313 62.766 63.100 -0.034 0.000 0.777 109 P CB 0.571 32.229 31.700 -0.070 0.000 0.875 110 V N 4.573 124.528 119.914 0.068 0.000 2.350 110 V HA 0.308 4.431 4.120 0.006 0.000 0.276 110 V C 0.357 176.562 176.094 0.186 0.000 1.028 110 V CA -0.266 62.118 62.300 0.140 0.000 0.860 110 V CB 0.713 32.644 31.823 0.181 0.000 0.990 110 V HN 0.374 nan 8.190 nan 0.000 0.453 111 I N 6.101 126.806 120.570 0.225 0.000 2.339 111 I HA 0.460 4.633 4.170 0.006 0.000 0.290 111 I C -0.522 175.792 176.117 0.329 0.000 0.994 111 I CA -0.254 61.208 61.300 0.269 0.000 1.191 111 I CB 1.381 39.525 38.000 0.239 0.000 1.343 111 I HN 0.337 nan 8.210 nan 0.000 0.458 112 I N 4.682 125.448 120.570 0.327 0.000 2.569 112 I HA 0.677 4.851 4.170 0.006 0.000 0.296 112 I C 0.172 176.524 176.117 0.391 0.000 1.028 112 I CA -0.312 61.185 61.300 0.328 0.000 1.082 112 I CB 1.944 40.109 38.000 0.274 0.000 1.264 112 I HN 0.669 nan 8.210 nan 0.000 0.429 113 G N 6.022 115.059 108.800 0.394 0.000 2.760 113 G HA2 0.608 4.571 3.960 0.006 0.000 0.296 113 G HA3 0.608 4.571 3.960 0.006 0.000 0.296 113 G C -1.908 173.255 174.900 0.438 0.000 1.427 113 G CA -0.351 45.003 45.100 0.423 0.000 1.109 113 G HN 0.514 nan 8.290 nan 0.000 0.553 114 Y N -0.794 119.667 120.300 0.268 0.000 2.644 114 Y HA 0.870 5.423 4.550 0.005 0.000 0.338 114 Y C 0.005 175.999 175.900 0.157 0.000 1.119 114 Y CA -1.244 56.959 58.100 0.173 0.000 1.060 114 Y CB 1.201 39.730 38.460 0.116 0.000 1.294 114 Y HN 0.733 nan 8.280 nan 0.000 0.472 115 T N -0.380 114.266 114.554 0.154 0.000 2.945 115 T HA 0.645 4.999 4.350 0.006 0.000 0.286 115 T C -1.123 173.544 174.700 -0.056 0.000 1.025 115 T CA -0.913 61.178 62.100 -0.015 0.000 1.039 115 T CB 1.946 70.823 68.868 0.014 0.000 1.068 115 T HN 0.859 nan 8.240 nan 0.000 0.497 116 K N 1.264 121.494 120.400 -0.285 0.000 2.581 116 K HA 0.188 4.512 4.320 0.006 0.000 0.249 116 K C -0.939 175.508 176.600 -0.256 0.000 0.966 116 K CA -0.501 55.620 56.287 -0.275 0.000 0.811 116 K CB 1.741 34.022 32.500 -0.365 0.000 1.223 116 K HN 0.657 nan 8.250 nan 0.000 0.438 117 E N 2.934 123.076 120.200 -0.095 0.000 2.328 117 E HA 0.017 4.370 4.350 0.006 0.000 0.265 117 E C -0.839 175.753 176.600 -0.012 0.000 1.057 117 E CA 0.316 56.689 56.400 -0.046 0.000 0.916 117 E CB 0.606 30.299 29.700 -0.011 0.000 0.993 117 E HN 0.468 nan 8.360 nan 0.000 0.446 118 N N 4.619 123.326 118.700 0.012 0.000 2.572 118 N HA 0.197 4.940 4.740 0.006 0.000 0.287 118 N C -2.766 172.783 175.510 0.065 0.000 1.136 118 N CA -1.365 51.728 53.050 0.071 0.000 0.900 118 N CB 2.181 40.770 38.487 0.169 0.000 1.484 118 N HN 0.106 nan 8.380 nan 0.000 0.526 119 P HA 0.123 nan 4.420 nan 0.000 0.272 119 P C -0.575 176.771 177.300 0.077 0.000 1.230 119 P CA -0.118 63.020 63.100 0.062 0.000 0.788 119 P CB 1.270 33.004 31.700 0.055 0.000 0.949 120 R N 1.952 122.507 120.500 0.090 0.000 2.590 120 R HA 0.166 4.510 4.340 0.006 0.000 0.274 120 R C -1.494 174.856 176.300 0.083 0.000 1.061 120 R CA -1.271 54.895 56.100 0.110 0.000 1.081 120 R CB -0.449 29.942 30.300 0.150 0.000 0.984 120 R HN 0.428 nan 8.270 nan 0.000 0.448 121 P HA 0.012 nan 4.420 nan 0.000 0.230 121 P C 0.456 177.768 177.300 0.020 0.000 1.791 121 P CA 0.182 63.312 63.100 0.049 0.000 1.020 121 P CB 0.049 31.778 31.700 0.049 0.000 1.977 122 L N 0.392 121.630 121.223 0.026 0.000 1.971 122 L HA -0.215 4.128 4.340 0.006 0.000 0.215 122 L C 2.650 179.515 176.870 -0.009 0.000 1.072 122 L CA 1.842 56.690 54.840 0.012 0.000 0.758 122 L CB -0.899 41.171 42.059 0.018 0.000 0.889 122 L HN 0.243 nan 8.230 nan 0.000 0.433 123 E N 0.562 120.756 120.200 -0.010 0.000 2.097 123 E HA -0.265 4.088 4.350 0.006 0.000 0.196 123 E C 1.905 178.477 176.600 -0.047 0.000 1.000 123 E CA 1.756 58.142 56.400 -0.022 0.000 0.804 123 E CB -0.058 29.634 29.700 -0.014 0.000 0.740 123 E HN 0.543 nan 8.360 nan 0.000 0.454 124 N N 0.009 118.666 118.700 -0.071 0.000 2.120 124 N HA -0.140 4.604 4.740 0.006 0.000 0.188 124 N C 2.129 177.575 175.510 -0.106 0.000 1.024 124 N CA 0.937 53.908 53.050 -0.132 0.000 0.852 124 N CB -0.077 38.269 38.487 -0.234 0.000 1.003 124 N HN 0.194 nan 8.380 nan 0.000 0.424 125 L N 1.050 122.230 121.223 -0.072 0.000 2.083 125 L HA -0.155 4.188 4.340 0.006 0.000 0.209 125 L C 2.543 179.377 176.870 -0.059 0.000 1.083 125 L CA 1.157 55.959 54.840 -0.062 0.000 0.752 125 L CB -0.326 41.712 42.059 -0.036 0.000 0.899 125 L HN 0.297 nan 8.230 nan 0.000 0.433 126 E N 0.365 120.537 120.200 -0.047 0.000 2.086 126 E HA -0.147 4.206 4.350 0.006 0.000 0.190 126 E C 1.968 178.544 176.600 -0.040 0.000 0.975 126 E CA 0.757 57.132 56.400 -0.040 0.000 0.813 126 E CB 0.296 29.979 29.700 -0.029 0.000 0.768 126 E HN 0.371 nan 8.360 nan 0.000 0.457 127 K N -0.318 120.056 120.400 -0.043 0.000 2.308 127 K HA 0.184 4.508 4.320 0.006 0.000 0.197 127 K C 0.632 177.208 176.600 -0.040 0.000 1.049 127 K CA 0.567 56.831 56.287 -0.037 0.000 0.991 127 K CB 1.152 33.632 32.500 -0.034 0.000 0.836 127 K HN 0.247 nan 8.250 nan 0.000 0.500 128 G N 1.361 110.126 108.800 -0.059 0.000 2.712 128 G HA2 -0.160 3.804 3.960 0.006 0.000 0.683 128 G HA3 -0.160 3.804 3.960 0.006 0.000 0.683 128 G C -0.620 174.232 174.900 -0.080 0.000 1.320 128 G CA -0.484 44.583 45.100 -0.055 0.000 0.847 128 G HN 0.247 nan 8.290 nan 0.000 0.553 129 V N -3.319 116.552 119.914 -0.071 0.000 3.160 129 V HA 0.927 5.050 4.120 0.006 0.000 0.310 129 V C -0.012 176.084 176.094 0.003 0.000 1.181 129 V CA -1.312 60.947 62.300 -0.068 0.000 1.047 129 V CB 1.972 33.683 31.823 -0.186 0.000 1.068 129 V HN 1.006 nan 8.190 nan 0.000 0.441 130 K N 1.262 121.681 120.400 0.031 0.000 2.143 130 K HA 0.847 5.170 4.320 0.006 0.000 0.272 130 K C -0.219 176.412 176.600 0.051 0.000 1.001 130 K CA 0.047 56.349 56.287 0.026 0.000 0.915 130 K CB 1.794 34.303 32.500 0.015 0.000 1.047 130 K HN 1.152 nan 8.250 nan 0.000 0.458 131 A N 1.213 124.030 122.820 -0.004 0.000 2.485 131 A HA 0.722 5.046 4.320 0.006 0.000 0.292 131 A C -0.975 176.546 177.584 -0.106 0.000 1.147 131 A CA -0.599 51.424 52.037 -0.024 0.000 0.750 131 A CB 2.161 21.140 19.000 -0.035 0.000 1.331 131 A HN 0.543 nan 8.150 nan 0.000 0.419 132 T N -0.284 114.206 114.554 -0.106 0.000 2.956 132 T HA 0.575 4.929 4.350 0.006 0.000 0.312 132 T C -1.664 173.005 174.700 -0.051 0.000 1.151 132 T CA -0.317 61.717 62.100 -0.111 0.000 1.024 132 T CB 0.222 69.084 68.868 -0.011 0.000 1.140 132 T HN 0.364 nan 8.240 nan 0.000 0.473 133 F N 3.519 123.498 119.950 0.048 0.000 2.467 133 F HA 0.545 5.072 4.527 -0.000 0.000 0.362 133 F C 0.382 176.259 175.800 0.128 0.000 1.090 133 F CA -0.486 57.565 58.000 0.086 0.000 1.202 133 F CB 0.960 39.965 39.000 0.009 0.000 1.113 133 F HN 0.195 nan 8.300 nan 0.000 0.541 134 V N 3.187 123.316 119.914 0.359 0.000 2.577 134 V HA 0.222 4.345 4.120 0.006 0.000 0.303 134 V C -0.278 175.805 176.094 -0.018 0.000 1.042 134 V CA -1.180 61.215 62.300 0.158 0.000 0.872 134 V CB 1.867 33.740 31.823 0.083 0.000 0.998 134 V HN 0.600 nan 8.190 nan 0.000 0.423 135 E N 3.065 123.151 120.200 -0.190 0.000 2.502 135 E HA -0.037 4.316 4.350 0.006 0.000 0.261 135 E C -0.270 176.163 176.600 -0.277 0.000 0.974 135 E CA 0.373 56.483 56.400 -0.483 0.000 0.936 135 E CB 0.463 30.002 29.700 -0.268 0.000 0.926 135 E HN 0.621 nan 8.360 nan 0.000 0.459 136 D N 4.096 124.316 120.400 -0.300 0.000 2.339 136 D HA 0.090 4.734 4.640 0.006 0.000 0.241 136 D C 0.445 176.688 176.300 -0.095 0.000 1.183 136 D CA -0.169 53.745 54.000 -0.144 0.000 0.859 136 D CB 0.269 40.993 40.800 -0.126 0.000 1.067 136 D HN 0.565 nan 8.370 nan 0.000 0.484 137 I N 0.467 121.008 120.570 -0.049 0.000 4.025 137 I HA 0.299 4.472 4.170 0.006 0.000 0.336 137 I C 0.736 176.870 176.117 0.028 0.000 1.390 137 I CA -0.684 60.606 61.300 -0.018 0.000 1.099 137 I CB 0.273 38.261 38.000 -0.020 0.000 1.049 137 I HN -0.095 nan 8.210 nan 0.000 0.394 138 R N 1.958 122.490 120.500 0.053 0.000 2.919 138 R HA 0.091 4.435 4.340 0.006 0.000 0.284 138 R C -0.093 176.345 176.300 0.230 0.000 1.104 138 R CA -0.304 55.882 56.100 0.142 0.000 1.207 138 R CB 0.104 30.506 30.300 0.171 0.000 1.162 138 R HN 0.457 nan 8.270 nan 0.000 0.561 139 W N 0.625 121.918 121.300 -0.012 0.000 2.030 139 W HA 0.154 4.816 4.660 0.004 0.000 0.360 139 W C -0.155 176.357 176.519 -0.012 0.000 1.370 139 W CA -0.975 56.366 57.345 -0.006 0.000 1.433 139 W CB -0.308 29.157 29.460 0.007 0.000 1.204 139 W HN 0.379 nan 8.180 nan 0.000 0.649 140 L N 2.509 123.697 121.223 -0.059 0.000 2.779 140 L HA 0.186 4.529 4.340 0.006 0.000 0.239 140 L C 0.928 177.490 176.870 -0.514 0.000 1.245 140 L CA 0.191 54.893 54.840 -0.230 0.000 1.064 140 L CB -0.603 41.389 42.059 -0.112 0.000 1.350 140 L HN 0.271 nan 8.230 nan 0.000 0.455 141 R N -1.025 118.820 120.500 -1.092 0.000 2.711 141 R HA 0.190 4.534 4.340 0.006 0.000 0.350 141 R C 0.610 176.373 176.300 -0.894 0.000 1.146 141 R CA -0.171 55.231 56.100 -1.163 0.000 1.190 141 R CB -0.145 29.146 30.300 -1.681 0.000 1.312 141 R HN 0.198 nan 8.270 nan 0.000 0.635 142 C N 0.980 119.991 119.300 -0.482 0.000 2.466 142 C HA -0.069 4.394 4.460 0.006 0.000 0.283 142 C C 1.848 176.777 174.990 -0.102 0.000 1.472 142 C CA 0.701 59.620 59.018 -0.164 0.000 1.765 142 C CB -0.632 27.044 27.740 -0.105 0.000 1.724 142 C HN 0.547 nan 8.230 nan 0.000 0.560 143 D N 0.757 121.066 120.400 -0.152 0.000 2.371 143 D HA -0.022 4.622 4.640 0.006 0.000 0.221 143 D C 0.549 176.822 176.300 -0.046 0.000 0.986 143 D CA 0.620 54.566 54.000 -0.089 0.000 0.899 143 D CB -0.041 40.703 40.800 -0.094 0.000 0.902 143 D HN 0.441 nan 8.370 nan 0.000 0.530 144 I N 0.959 121.515 120.570 -0.022 0.000 2.336 144 I HA 0.126 4.299 4.170 0.006 0.000 0.292 144 I C 0.614 176.805 176.117 0.123 0.000 0.991 144 I CA -0.757 60.581 61.300 0.063 0.000 1.227 144 I CB 1.652 39.734 38.000 0.137 0.000 1.366 144 I HN -0.318 nan 8.210 nan 0.000 0.466 145 K N 5.898 126.332 120.400 0.057 0.000 2.278 145 K HA 0.140 4.464 4.320 0.006 0.000 0.237 145 K C 0.212 176.918 176.600 0.177 0.000 1.229 145 K CA -0.204 56.101 56.287 0.029 0.000 1.155 145 K CB 0.162 32.523 32.500 -0.231 0.000 1.590 145 K HN 0.779 nan 8.250 nan 0.000 0.290 146 S N 0.993 116.867 115.700 0.291 0.000 2.707 146 S HA 0.242 4.715 4.470 0.006 0.000 0.276 146 S C 1.079 175.841 174.600 0.270 0.000 1.179 146 S CA -0.873 57.495 58.200 0.280 0.000 0.992 146 S CB 0.900 64.253 63.200 0.255 0.000 1.030 146 S HN 0.464 nan 8.310 nan 0.000 0.554 147 L N 0.357 121.666 121.223 0.142 0.000 2.552 147 L HA 0.130 4.473 4.340 0.006 0.000 0.227 147 L C 0.822 177.675 176.870 -0.027 0.000 1.146 147 L CA 0.263 55.121 54.840 0.030 0.000 0.858 147 L CB -0.769 41.308 42.059 0.030 0.000 0.969 147 L HN 0.669 nan 8.230 nan 0.000 0.451 148 N N 1.487 120.155 118.700 -0.054 0.000 2.819 148 N HA 0.089 4.832 4.740 0.006 0.000 0.284 148 N C 0.341 175.795 175.510 -0.092 0.000 1.196 148 N CA -0.086 52.871 53.050 -0.155 0.000 1.114 148 N CB 0.322 38.572 38.487 -0.394 0.000 1.437 148 N HN 0.348 nan 8.380 nan 0.000 0.518 149 L N 1.521 122.709 121.223 -0.059 0.000 2.910 149 L HA 0.102 4.445 4.340 0.006 0.000 0.252 149 L C 1.589 178.436 176.870 -0.040 0.000 1.195 149 L CA -0.165 54.660 54.840 -0.025 0.000 1.003 149 L CB 0.132 42.175 42.059 -0.028 0.000 1.328 149 L HN 0.386 nan 8.230 nan 0.000 0.540 150 L N 1.154 122.340 121.223 -0.061 0.000 2.042 150 L HA -0.047 4.296 4.340 0.006 0.000 0.210 150 L C 2.320 179.168 176.870 -0.037 0.000 1.076 150 L CA 2.139 56.945 54.840 -0.056 0.000 0.749 150 L CB -0.914 41.104 42.059 -0.069 0.000 0.893 150 L HN 0.247 nan 8.230 nan 0.000 0.432 151 G N -1.511 107.273 108.800 -0.027 0.000 2.432 151 G HA2 -0.190 3.774 3.960 0.006 0.000 0.219 151 G HA3 -0.190 3.774 3.960 0.006 0.000 0.219 151 G C 1.535 176.435 174.900 -0.000 0.000 1.135 151 G CA 0.729 45.825 45.100 -0.008 0.000 0.767 151 G HN 0.603 nan 8.290 nan 0.000 0.550 152 A N 0.402 123.225 122.820 0.005 0.000 1.970 152 A HA 0.208 4.531 4.320 0.006 0.000 0.216 152 A C 2.620 180.198 177.584 -0.010 0.000 1.170 152 A CA 1.726 53.768 52.037 0.008 0.000 0.645 152 A CB -0.503 18.514 19.000 0.028 0.000 0.816 152 A HN 0.828 nan 8.150 nan 0.000 0.447 153 V N -1.552 118.348 119.914 -0.024 0.000 2.453 153 V HA -0.122 4.002 4.120 0.006 0.000 0.247 153 V C 2.141 178.216 176.094 -0.031 0.000 1.048 153 V CA 1.714 63.991 62.300 -0.037 0.000 1.049 153 V CB -0.846 30.947 31.823 -0.051 0.000 0.672 153 V HN 0.430 nan 8.190 nan 0.000 0.457 154 L N 0.719 121.927 121.223 -0.024 0.000 2.046 154 L HA -0.045 4.298 4.340 0.006 0.000 0.208 154 L C 3.092 179.958 176.870 -0.006 0.000 1.077 154 L CA 1.789 56.619 54.840 -0.017 0.000 0.747 154 L CB -0.982 41.067 42.059 -0.016 0.000 0.896 154 L HN 0.458 nan 8.230 nan 0.000 0.432 155 A N 0.366 123.184 122.820 -0.003 0.000 1.873 155 A HA -0.252 4.071 4.320 0.006 0.000 0.215 155 A C 2.313 179.903 177.584 0.009 0.000 1.186 155 A CA 2.014 54.055 52.037 0.007 0.000 0.616 155 A CB -0.400 18.605 19.000 0.008 0.000 0.823 155 A HN 0.259 nan 8.150 nan 0.000 0.442 156 K N -0.369 120.028 120.400 -0.005 0.000 2.097 156 K HA -0.189 4.135 4.320 0.006 0.000 0.206 156 K C 2.159 178.766 176.600 0.012 0.000 1.049 156 K CA 1.823 58.102 56.287 -0.013 0.000 0.933 156 K CB -0.228 32.248 32.500 -0.041 0.000 0.717 156 K HN 0.421 nan 8.250 nan 0.000 0.442 157 Q N 1.059 120.861 119.800 0.003 0.000 2.079 157 Q HA -0.155 4.188 4.340 0.006 0.000 0.200 157 Q C 1.881 177.917 176.000 0.059 0.000 0.974 157 Q CA 2.087 57.900 55.803 0.018 0.000 0.840 157 Q CB -0.197 28.532 28.738 -0.014 0.000 0.898 157 Q HN 0.536 nan 8.270 nan 0.000 0.430 158 E N -0.879 119.345 120.200 0.039 0.000 2.077 158 E HA -0.210 4.144 4.350 0.006 0.000 0.193 158 E C 1.722 178.352 176.600 0.050 0.000 0.989 158 E CA 1.089 57.514 56.400 0.042 0.000 0.800 158 E CB -0.251 29.469 29.700 0.033 0.000 0.746 158 E HN 0.464 nan 8.360 nan 0.000 0.452 159 A N 1.115 123.964 122.820 0.049 0.000 1.877 159 A HA -0.241 4.082 4.320 0.006 0.000 0.216 159 A C 2.213 179.825 177.584 0.048 0.000 1.186 159 A CA 1.729 53.790 52.037 0.040 0.000 0.620 159 A CB -1.011 18.004 19.000 0.026 0.000 0.822 159 A HN 0.507 nan 8.150 nan 0.000 0.443 160 H N 0.065 119.125 119.070 -0.017 0.000 2.387 160 H HA -0.104 4.453 4.556 0.002 0.000 0.299 160 H C 1.855 177.183 175.328 0.000 0.000 1.099 160 H CA 1.952 57.993 56.048 -0.012 0.000 1.315 160 H CB -0.022 29.726 29.762 -0.024 0.000 1.380 160 H HN 0.661 nan 8.280 nan 0.000 0.513 161 E N 0.405 120.673 120.200 0.113 0.000 2.150 161 E HA -0.109 4.245 4.350 0.006 0.000 0.193 161 E C 1.781 178.379 176.600 -0.005 0.000 0.985 161 E CA 0.672 57.110 56.400 0.063 0.000 0.814 161 E CB 0.117 29.859 29.700 0.071 0.000 0.752 161 E HN 0.394 nan 8.360 nan 0.000 0.466 162 K N -0.331 120.066 120.400 -0.006 0.000 2.505 162 K HA 0.065 4.388 4.320 0.006 0.000 0.192 162 K C 0.791 177.368 176.600 -0.038 0.000 1.025 162 K CA 0.400 56.680 56.287 -0.012 0.000 1.086 162 K CB 0.558 33.061 32.500 0.005 0.000 0.840 162 K HN 0.228 nan 8.250 nan 0.000 0.514 163 G N 1.128 109.874 108.800 -0.089 0.000 2.153 163 G HA2 -0.297 3.666 3.960 0.006 0.000 0.252 163 G HA3 -0.297 3.666 3.960 0.006 0.000 0.252 163 G C 0.255 175.122 174.900 -0.055 0.000 0.994 163 G CA 0.108 45.145 45.100 -0.106 0.000 0.698 163 G HN 0.363 nan 8.290 nan 0.000 0.521 164 C N -1.410 117.872 119.300 -0.029 0.000 2.335 164 C HA 0.613 5.076 4.460 0.006 0.000 0.363 164 C C 1.593 176.628 174.990 0.075 0.000 1.198 164 C CA 0.070 59.104 59.018 0.028 0.000 2.279 164 C CB 1.029 28.781 27.740 0.020 0.000 2.334 164 C HN 0.411 nan 8.230 nan 0.000 0.559 165 Y N 0.743 121.042 120.300 -0.001 0.000 2.301 165 Y HA 0.156 4.710 4.550 0.008 0.000 0.295 165 Y C 1.027 176.952 175.900 0.042 0.000 1.119 165 Y CA 1.615 59.731 58.100 0.026 0.000 1.162 165 Y CB 0.167 38.643 38.460 0.027 0.000 1.046 165 Y HN 0.785 nan 8.280 nan 0.000 0.538 166 E N 0.204 120.452 120.200 0.080 0.000 2.416 166 E HA 0.647 5.000 4.350 0.006 0.000 0.273 166 E C -1.718 174.901 176.600 0.031 0.000 0.935 166 E CA -0.873 55.527 56.400 0.001 0.000 0.784 166 E CB 1.838 31.604 29.700 0.109 0.000 1.301 166 E HN 0.174 nan 8.360 nan 0.000 0.454 167 A N 3.013 125.847 122.820 0.023 0.000 2.303 167 A HA 0.653 4.976 4.320 0.006 0.000 0.320 167 A C -0.703 176.921 177.584 0.067 0.000 1.192 167 A CA -0.652 51.410 52.037 0.042 0.000 0.821 167 A CB 0.299 19.322 19.000 0.039 0.000 1.188 167 A HN 0.569 nan 8.150 nan 0.000 0.492 168 I N 4.012 124.642 120.570 0.099 0.000 2.291 168 I HA 0.186 4.360 4.170 0.006 0.000 0.290 168 I C -0.356 175.913 176.117 0.254 0.000 1.050 168 I CA -0.109 61.286 61.300 0.157 0.000 1.245 168 I CB 0.763 38.860 38.000 0.161 0.000 1.405 168 I HN 0.529 nan 8.210 nan 0.000 0.478 169 L N 6.955 128.259 121.223 0.134 0.000 2.436 169 L HA 0.386 4.729 4.340 0.006 0.000 0.265 169 L C -0.292 176.638 176.870 0.099 0.000 1.168 169 L CA -0.485 54.404 54.840 0.082 0.000 0.815 169 L CB 0.442 42.499 42.059 -0.004 0.000 1.109 169 L HN 0.662 nan 8.230 nan 0.000 0.462 170 H N -0.533 118.506 119.070 -0.052 0.000 3.026 170 H HA 0.444 5.003 4.556 0.005 0.000 0.352 170 H C -1.045 174.226 175.328 -0.095 0.000 1.090 170 H CA -0.986 54.994 56.048 -0.113 0.000 1.268 170 H CB 0.993 30.634 29.762 -0.201 0.000 1.816 170 H HN 0.398 nan 8.280 nan 0.000 0.518 171 R N 3.685 124.148 120.500 -0.062 0.000 2.391 171 R HA 0.128 4.472 4.340 0.006 0.000 0.310 171 R C -0.267 176.031 176.300 -0.004 0.000 1.174 171 R CA -0.223 55.831 56.100 -0.077 0.000 1.118 171 R CB -0.040 30.226 30.300 -0.056 0.000 1.134 171 R HN 1.022 nan 8.270 nan 0.000 0.524 172 N N 4.592 123.305 118.700 0.021 0.000 2.556 172 N HA -0.323 4.420 4.740 0.006 0.000 0.288 172 N C -0.511 175.043 175.510 0.073 0.000 1.226 172 N CA 1.233 54.328 53.050 0.075 0.000 0.719 172 N CB -1.104 37.395 38.487 0.019 0.000 0.923 172 N HN 1.048 nan 8.380 nan 0.000 0.544 173 N N -2.001 116.756 118.700 0.095 0.000 2.319 173 N HA -0.193 4.550 4.740 0.006 0.000 0.215 173 N C -0.662 174.758 175.510 -0.149 0.000 1.091 173 N CA 2.369 55.345 53.050 -0.124 0.000 2.762 173 N CB -1.242 37.214 38.487 -0.052 0.000 0.823 173 N HN 0.725 nan 8.380 nan 0.000 0.453 174 T N 3.322 117.843 114.554 -0.055 0.000 2.769 174 T HA 0.344 4.697 4.350 0.006 0.000 0.293 174 T C 0.459 175.103 174.700 -0.094 0.000 0.931 174 T CA -0.115 61.940 62.100 -0.075 0.000 1.139 174 T CB 1.335 70.192 68.868 -0.019 0.000 0.881 174 T HN 0.051 nan 8.240 nan 0.000 0.532 175 V N 5.090 124.863 119.914 -0.236 0.000 2.655 175 V HA 0.154 4.278 4.120 0.006 0.000 0.300 175 V C 1.533 177.491 176.094 -0.227 0.000 1.044 175 V CA 0.406 62.539 62.300 -0.278 0.000 1.095 175 V CB 0.905 32.378 31.823 -0.584 0.000 0.952 175 V HN 1.159 nan 8.190 nan 0.000 0.485 176 T N 1.465 115.911 114.554 -0.179 0.000 3.397 176 T HA 0.358 4.711 4.350 0.006 0.000 0.233 176 T C 0.247 174.799 174.700 -0.248 0.000 0.969 176 T CA 0.334 62.265 62.100 -0.282 0.000 1.316 176 T CB 0.412 69.107 68.868 -0.289 0.000 1.175 176 T HN 0.793 nan 8.240 nan 0.000 0.381 177 E N -0.081 120.029 120.200 -0.149 0.000 2.415 177 E HA 0.561 4.914 4.350 0.006 0.000 0.271 177 E C -0.619 175.968 176.600 -0.022 0.000 1.094 177 E CA -1.275 55.068 56.400 -0.094 0.000 0.881 177 E CB 0.573 30.210 29.700 -0.104 0.000 1.581 177 E HN 0.446 nan 8.360 nan 0.000 0.460 178 G N -0.288 108.516 108.800 0.007 0.000 2.502 178 G HA2 0.317 4.281 3.960 0.006 0.000 0.305 178 G HA3 0.317 4.281 3.960 0.006 0.000 0.305 178 G C 0.793 175.709 174.900 0.027 0.000 1.190 178 G CA -0.055 45.066 45.100 0.035 0.000 0.933 178 G HN 0.576 nan 8.290 nan 0.000 0.503 179 S N -1.364 114.352 115.700 0.026 0.000 2.440 179 S HA -0.083 4.391 4.470 0.006 0.000 0.238 179 S C 1.260 175.881 174.600 0.034 0.000 1.010 179 S CA 1.414 59.627 58.200 0.022 0.000 0.972 179 S CB -0.166 63.038 63.200 0.007 0.000 0.774 179 S HN 1.377 nan 8.310 nan 0.000 0.501 180 S N -0.133 115.590 115.700 0.037 0.000 2.607 180 S HA 0.569 5.043 4.470 0.006 0.000 0.196 180 S C -0.412 174.232 174.600 0.074 0.000 0.911 180 S CA -0.133 58.102 58.200 0.059 0.000 1.133 180 S CB -0.050 63.178 63.200 0.048 0.000 1.612 180 S HN 1.073 nan 8.310 nan 0.000 0.437 181 S N 0.297 116.041 115.700 0.073 0.000 2.633 181 S HA 0.535 5.008 4.470 0.006 0.000 0.271 181 S C -1.676 172.964 174.600 0.068 0.000 1.112 181 S CA -1.013 57.246 58.200 0.099 0.000 0.828 181 S CB 0.194 63.475 63.200 0.135 0.000 1.086 181 S HN 0.366 nan 8.310 nan 0.000 0.461 182 N N -0.307 118.443 118.700 0.084 0.000 2.487 182 N HA 0.676 5.419 4.740 0.006 0.000 0.292 182 N C -1.252 174.242 175.510 -0.026 0.000 1.108 182 N CA -0.723 52.322 53.050 -0.009 0.000 0.956 182 N CB 1.687 40.162 38.487 -0.020 0.000 1.176 182 N HN 0.542 nan 8.380 nan 0.000 0.484 183 V N 2.398 122.217 119.914 -0.159 0.000 2.417 183 V HA 0.469 4.593 4.120 0.006 0.000 0.291 183 V C -0.813 175.118 176.094 -0.273 0.000 1.024 183 V CA -0.535 61.707 62.300 -0.098 0.000 0.861 183 V CB 0.316 32.144 31.823 0.008 0.000 0.985 183 V HN 0.507 nan 8.190 nan 0.000 0.436 184 F N 1.841 121.640 119.950 -0.252 0.000 2.522 184 F HA 0.830 5.361 4.527 0.006 0.000 0.324 184 F C 0.702 176.322 175.800 -0.301 0.000 1.077 184 F CA -0.534 57.227 58.000 -0.398 0.000 0.944 184 F CB 2.376 40.682 39.000 -1.156 0.000 1.175 184 F HN 0.572 nan 8.300 nan 0.000 0.468 185 G N 2.900 111.653 108.800 -0.078 0.000 2.707 185 G HA2 0.668 4.632 3.960 0.006 0.000 0.299 185 G HA3 0.668 4.632 3.960 0.006 0.000 0.299 185 G C -1.484 173.403 174.900 -0.021 0.000 1.442 185 G CA -0.523 44.437 45.100 -0.232 0.000 1.009 185 G HN 0.544 nan 8.290 nan 0.000 0.515 186 I N 2.213 122.822 120.570 0.065 0.000 2.354 186 I HA 0.468 4.641 4.170 0.006 0.000 0.292 186 I C -0.285 175.884 176.117 0.086 0.000 0.989 186 I CA -0.799 60.561 61.300 0.100 0.000 1.188 186 I CB 1.991 40.072 38.000 0.135 0.000 1.342 186 I HN 0.030 nan 8.210 nan 0.000 0.457 187 K N 5.294 125.775 120.400 0.135 0.000 2.541 187 K HA 0.196 4.519 4.320 0.006 0.000 0.250 187 K C -1.061 175.592 176.600 0.090 0.000 0.950 187 K CA -0.480 55.873 56.287 0.110 0.000 0.805 187 K CB 1.435 33.981 32.500 0.077 0.000 1.166 187 K HN 0.574 nan 8.250 nan 0.000 0.430 188 D N 2.751 123.186 120.400 0.059 0.000 2.697 188 D HA -0.197 4.447 4.640 0.006 0.000 0.235 188 D C 0.703 176.982 176.300 -0.036 0.000 1.167 188 D CA 1.820 55.846 54.000 0.044 0.000 0.656 188 D CB -0.954 39.874 40.800 0.047 0.000 1.025 188 D HN 1.032 nan 8.370 nan 0.000 0.419 189 G N -0.800 107.924 108.800 -0.128 0.000 2.189 189 G HA2 -0.336 3.627 3.960 0.006 0.000 0.267 189 G HA3 -0.336 3.627 3.960 0.006 0.000 0.267 189 G C 0.431 174.927 174.900 -0.673 0.000 0.975 189 G CA 0.522 45.309 45.100 -0.523 0.000 0.644 189 G HN 0.578 nan 8.290 nan 0.000 0.537 190 I N 0.321 120.648 120.570 -0.405 0.000 2.404 190 I HA 0.498 4.671 4.170 0.006 0.000 0.293 190 I C 0.008 175.840 176.117 -0.474 0.000 0.992 190 I CA -1.187 59.832 61.300 -0.468 0.000 1.149 190 I CB 1.732 39.439 38.000 -0.488 0.000 1.315 190 I HN 0.019 nan 8.210 nan 0.000 0.446 191 L N 7.931 128.895 121.223 -0.431 0.000 2.281 191 L HA 0.366 4.710 4.340 0.006 0.000 0.285 191 L C -1.211 175.500 176.870 -0.265 0.000 1.074 191 L CA 0.284 55.003 54.840 -0.202 0.000 0.817 191 L CB -0.080 41.947 42.059 -0.053 0.000 1.168 191 L HN 0.285 nan 8.230 nan 0.000 0.434 192 Y N 3.053 123.350 120.300 -0.006 0.000 2.468 192 Y HA 0.761 5.315 4.550 0.006 0.000 0.342 192 Y C 0.472 176.411 175.900 0.064 0.000 1.021 192 Y CA -0.659 57.432 58.100 -0.016 0.000 1.079 192 Y CB 2.310 40.665 38.460 -0.175 0.000 1.226 192 Y HN 0.576 nan 8.280 nan 0.000 0.460 193 T N 0.403 115.116 114.554 0.266 0.000 2.977 193 T HA 0.143 4.497 4.350 0.006 0.000 0.345 193 T C -1.788 172.973 174.700 0.101 0.000 1.562 193 T CA -0.816 61.340 62.100 0.094 0.000 1.090 193 T CB 0.406 69.010 68.868 -0.440 0.000 1.383 193 T HN 0.793 nan 8.240 nan 0.000 0.484 194 H N 4.737 123.775 119.070 -0.054 0.000 3.034 194 H HA 0.284 4.844 4.556 0.006 0.000 0.324 194 H C -1.986 173.305 175.328 -0.061 0.000 1.015 194 H CA -0.427 55.576 56.048 -0.075 0.000 1.429 194 H CB 0.839 30.511 29.762 -0.150 0.000 1.429 194 H HN 0.223 nan 8.280 nan 0.000 0.585 195 P HA 0.048 nan 4.420 nan 0.000 0.271 195 P C -1.048 176.343 177.300 0.152 0.000 1.216 195 P CA -0.383 62.730 63.100 0.020 0.000 0.776 195 P CB 0.777 32.439 31.700 -0.064 0.000 0.881 196 A N 3.673 126.541 122.820 0.080 0.000 2.489 196 A HA 0.198 4.521 4.320 0.006 0.000 0.289 196 A C 0.707 178.316 177.584 0.042 0.000 1.216 196 A CA -0.056 52.016 52.037 0.058 0.000 0.883 196 A CB -1.257 17.759 19.000 0.027 0.000 1.110 196 A HN 0.708 nan 8.150 nan 0.000 0.523 197 N N 1.571 120.301 118.700 0.051 0.000 3.550 197 N HA 0.163 4.906 4.740 0.006 0.000 0.357 197 N C 0.551 176.043 175.510 -0.030 0.000 1.585 197 N CA -0.218 52.843 53.050 0.018 0.000 0.651 197 N CB -0.111 38.404 38.487 0.047 0.000 2.273 197 N HN 0.305 nan 8.380 nan 0.000 0.631 198 N N -0.490 118.177 118.700 -0.054 0.000 2.463 198 N HA -0.017 4.727 4.740 0.006 0.000 0.181 198 N C 0.587 176.009 175.510 -0.146 0.000 1.078 198 N CA 0.634 53.613 53.050 -0.118 0.000 0.902 198 N CB -0.212 38.194 38.487 -0.135 0.000 0.970 198 N HN 0.430 nan 8.380 nan 0.000 0.451 199 M N 0.625 120.156 119.600 -0.116 0.000 2.561 199 M HA 0.282 4.765 4.480 0.006 0.000 0.238 199 M C 0.602 176.748 176.300 -0.257 0.000 1.131 199 M CA 0.325 55.519 55.300 -0.178 0.000 1.046 199 M CB -0.404 32.097 32.600 -0.164 0.000 1.532 199 M HN 0.237 nan 8.290 nan 0.000 0.497 200 I N -3.382 117.063 120.570 -0.209 0.000 3.066 200 I HA 0.537 4.711 4.170 0.006 0.000 0.307 200 I C -1.433 174.623 176.117 -0.101 0.000 1.366 200 I CA -1.396 59.793 61.300 -0.186 0.000 0.972 200 I CB 2.003 39.851 38.000 -0.254 0.000 1.307 200 I HN -0.171 nan 8.210 nan 0.000 0.470 201 L N 2.566 123.749 121.223 -0.067 0.000 2.289 201 L HA 0.460 4.803 4.340 0.006 0.000 0.285 201 L C 0.149 177.004 176.870 -0.026 0.000 1.049 201 L CA -0.063 54.755 54.840 -0.036 0.000 0.804 201 L CB 1.086 43.136 42.059 -0.014 0.000 1.195 201 L HN 0.685 nan 8.230 nan 0.000 0.428 202 K N 4.386 124.775 120.400 -0.018 0.000 2.167 202 K HA 0.294 4.617 4.320 0.006 0.000 0.275 202 K C 0.206 176.811 176.600 0.009 0.000 1.103 202 K CA -0.063 56.224 56.287 -0.001 0.000 0.963 202 K CB -0.202 32.297 32.500 -0.002 0.000 1.243 202 K HN 0.905 nan 8.250 nan 0.000 0.407 203 G N 3.633 112.455 108.800 0.036 0.000 2.432 203 G HA2 0.005 3.968 3.960 0.006 0.000 0.239 203 G HA3 0.005 3.968 3.960 0.006 0.000 0.239 203 G C 1.051 175.987 174.900 0.061 0.000 1.291 203 G CA -0.692 44.446 45.100 0.063 0.000 0.863 203 G HN 0.555 nan 8.290 nan 0.000 0.560 204 I N 1.834 122.414 120.570 0.017 0.000 2.252 204 I HA -0.118 4.056 4.170 0.006 0.000 0.245 204 I C 2.823 178.987 176.117 0.079 0.000 1.102 204 I CA 1.326 62.591 61.300 -0.058 0.000 1.385 204 I CB -1.377 36.417 38.000 -0.344 0.000 1.064 204 I HN 0.442 nan 8.210 nan 0.000 0.414 205 T N 0.681 115.347 114.554 0.187 0.000 2.867 205 T HA -0.162 4.191 4.350 0.006 0.000 0.268 205 T C 2.038 176.903 174.700 0.275 0.000 1.057 205 T CA 1.008 63.286 62.100 0.296 0.000 1.136 205 T CB -0.214 68.834 68.868 0.300 0.000 0.874 205 T HN 0.301 nan 8.240 nan 0.000 0.466 206 R N 1.171 121.842 120.500 0.285 0.000 2.073 206 R HA -0.144 4.199 4.340 0.006 0.000 0.234 206 R C 1.614 178.115 176.300 0.334 0.000 1.134 206 R CA 1.864 58.219 56.100 0.424 0.000 0.952 206 R CB -0.272 30.213 30.300 0.309 0.000 0.850 206 R HN 0.241 nan 8.270 nan 0.000 0.433 207 D N -0.093 120.428 120.400 0.202 0.000 2.183 207 D HA -0.090 4.553 4.640 0.006 0.000 0.203 207 D C 1.948 178.330 176.300 0.136 0.000 0.969 207 D CA 0.893 54.978 54.000 0.142 0.000 0.842 207 D CB -0.007 40.836 40.800 0.071 0.000 0.957 207 D HN 0.099 nan 8.370 nan 0.000 0.484 208 V N 0.511 120.524 119.914 0.165 0.000 2.427 208 V HA -0.156 3.968 4.120 0.006 0.000 0.248 208 V C 2.541 178.767 176.094 0.221 0.000 1.051 208 V CA 0.881 63.301 62.300 0.200 0.000 1.048 208 V CB -0.275 31.739 31.823 0.318 0.000 0.666 208 V HN 0.061 nan 8.190 nan 0.000 0.456 209 V N -0.265 119.766 119.914 0.195 0.000 2.626 209 V HA -0.166 3.957 4.120 0.006 0.000 0.252 209 V C 2.067 178.178 176.094 0.029 0.000 1.067 209 V CA 1.716 64.055 62.300 0.066 0.000 1.081 209 V CB -0.354 31.385 31.823 -0.140 0.000 0.686 209 V HN 0.461 nan 8.190 nan 0.000 0.468 210 I N 0.040 120.668 120.570 0.098 0.000 2.617 210 I HA -0.112 4.062 4.170 0.006 0.000 0.256 210 I C 2.542 178.707 176.117 0.080 0.000 1.167 210 I CA 1.033 62.399 61.300 0.110 0.000 1.469 210 I CB -0.378 37.721 38.000 0.166 0.000 1.098 210 I HN 0.283 nan 8.210 nan 0.000 0.436 211 A N 0.111 122.983 122.820 0.087 0.000 1.855 211 A HA -0.210 4.114 4.320 0.006 0.000 0.215 211 A C 2.425 180.051 177.584 0.070 0.000 1.191 211 A CA 1.554 53.634 52.037 0.072 0.000 0.613 211 A CB -1.212 17.832 19.000 0.074 0.000 0.829 211 A HN 0.494 nan 8.150 nan 0.000 0.442 212 C N -0.702 118.653 119.300 0.091 0.000 2.403 212 C HA -0.038 4.426 4.460 0.006 0.000 0.277 212 C C 3.269 178.301 174.990 0.070 0.000 1.248 212 C CA 0.880 59.952 59.018 0.090 0.000 1.762 212 C CB -1.441 26.373 27.740 0.124 0.000 2.014 212 C HN 0.683 nan 8.230 nan 0.000 0.486 213 A N 1.076 123.929 122.820 0.055 0.000 1.930 213 A HA -0.150 4.173 4.320 0.006 0.000 0.217 213 A C 1.899 179.504 177.584 0.034 0.000 1.175 213 A CA 1.791 53.852 52.037 0.040 0.000 0.627 213 A CB -0.471 18.538 19.000 0.014 0.000 0.815 213 A HN 0.649 nan 8.150 nan 0.000 0.443 214 N N 0.099 118.820 118.700 0.034 0.000 2.216 214 N HA -0.101 4.642 4.740 0.006 0.000 0.183 214 N C 1.588 177.118 175.510 0.034 0.000 1.017 214 N CA 1.467 54.534 53.050 0.027 0.000 0.861 214 N CB -0.410 38.093 38.487 0.026 0.000 0.986 214 N HN 0.667 nan 8.380 nan 0.000 0.428 215 E N 0.626 120.851 120.200 0.043 0.000 2.077 215 E HA -0.096 4.258 4.350 0.006 0.000 0.193 215 E C 1.596 178.226 176.600 0.051 0.000 0.989 215 E CA 0.862 57.287 56.400 0.042 0.000 0.800 215 E CB -0.127 29.598 29.700 0.042 0.000 0.746 215 E HN 0.547 nan 8.360 nan 0.000 0.452 216 I N -1.745 118.867 120.570 0.070 0.000 3.810 216 I HA 0.123 4.297 4.170 0.006 0.000 0.322 216 I C -0.507 175.679 176.117 0.115 0.000 1.288 216 I CA -0.253 61.106 61.300 0.098 0.000 1.143 216 I CB -0.057 38.026 38.000 0.138 0.000 1.012 216 I HN -0.094 nan 8.210 nan 0.000 0.423 217 N N 2.765 121.508 118.700 0.072 0.000 2.708 217 N HA -0.207 4.537 4.740 0.006 0.000 0.255 217 N C -0.355 175.177 175.510 0.035 0.000 1.046 217 N CA 1.017 54.097 53.050 0.050 0.000 0.715 217 N CB -0.897 37.621 38.487 0.052 0.000 0.895 217 N HN 0.661 nan 8.380 nan 0.000 0.545 218 M N 1.484 121.079 119.600 -0.009 0.000 2.167 218 M HA 0.340 4.824 4.480 0.006 0.000 0.333 218 M C -2.284 173.921 176.300 -0.158 0.000 1.030 218 M CA -1.518 53.693 55.300 -0.147 0.000 0.963 218 M CB 1.678 34.168 32.600 -0.184 0.000 1.589 218 M HN -0.148 nan 8.290 nan 0.000 0.431 219 P HA 0.104 nan 4.420 nan 0.000 0.267 219 P C -1.226 175.940 177.300 -0.223 0.000 1.209 219 P CA -0.146 62.845 63.100 -0.181 0.000 0.763 219 P CB 0.521 32.109 31.700 -0.187 0.000 0.816 220 V N 5.340 125.162 119.914 -0.152 0.000 2.384 220 V HA 0.304 4.428 4.120 0.006 0.000 0.287 220 V C 0.342 176.355 176.094 -0.134 0.000 1.020 220 V CA -0.477 61.742 62.300 -0.135 0.000 0.850 220 V CB 1.590 33.397 31.823 -0.027 0.000 0.987 220 V HN 0.398 nan 8.190 nan 0.000 0.436 221 K N 3.650 123.926 120.400 -0.207 0.000 2.425 221 K HA 0.407 4.731 4.320 0.006 0.000 0.259 221 K C -0.152 176.465 176.600 0.028 0.000 0.978 221 K CA -0.262 55.964 56.287 -0.102 0.000 0.883 221 K CB 1.924 34.339 32.500 -0.141 0.000 1.110 221 K HN 0.654 nan 8.250 nan 0.000 0.436 222 E N 3.468 123.693 120.200 0.041 0.000 1.979 222 E HA 0.153 4.507 4.350 0.006 0.000 0.285 222 E C -0.216 176.409 176.600 0.041 0.000 1.188 222 E CA -0.095 56.337 56.400 0.054 0.000 1.214 222 E CB 0.231 29.950 29.700 0.031 0.000 1.210 222 E HN 0.254 nan 8.360 nan 0.000 0.477 223 I N 2.393 123.029 120.570 0.109 0.000 2.509 223 I HA 0.330 4.503 4.170 0.006 0.000 0.293 223 I C -2.367 173.801 176.117 0.086 0.000 1.020 223 I CA -3.216 58.129 61.300 0.074 0.000 1.088 223 I CB 1.474 39.559 38.000 0.141 0.000 1.267 223 I HN 0.036 nan 8.210 nan 0.000 0.430 224 P HA 0.249 nan 4.420 nan 0.000 0.271 224 P C -1.000 176.341 177.300 0.068 0.000 1.216 224 P CA 0.069 63.115 63.100 -0.091 0.000 0.776 224 P CB 0.227 31.792 31.700 -0.226 0.000 0.881 225 F N -0.790 119.123 119.950 -0.062 0.000 2.532 225 F HA 0.667 5.198 4.527 0.007 0.000 0.321 225 F C 0.443 176.208 175.800 -0.058 0.000 1.089 225 F CA -1.165 56.783 58.000 -0.087 0.000 0.926 225 F CB 0.269 39.189 39.000 -0.133 0.000 1.168 225 F HN 0.242 nan 8.300 nan 0.000 0.459 226 T N -1.817 112.771 114.554 0.056 0.000 2.726 226 T HA 0.210 4.564 4.350 0.006 0.000 0.294 226 T C 1.313 175.954 174.700 -0.098 0.000 1.013 226 T CA 0.238 62.305 62.100 -0.055 0.000 0.996 226 T CB 0.812 69.686 68.868 0.010 0.000 1.016 226 T HN 0.902 nan 8.240 nan 0.000 0.529 227 T N -1.554 112.781 114.554 -0.366 0.000 2.821 227 T HA -0.140 4.214 4.350 0.006 0.000 0.267 227 T C 1.607 176.111 174.700 -0.327 0.000 1.046 227 T CA 1.553 63.258 62.100 -0.658 0.000 1.139 227 T CB -0.924 67.098 68.868 -1.410 0.000 0.871 227 T HN 0.816 nan 8.240 nan 0.000 0.454 228 H N 1.437 120.441 119.070 -0.110 0.000 2.357 228 H HA 0.106 4.666 4.556 0.007 0.000 0.301 228 H C 2.547 177.899 175.328 0.041 0.000 1.082 228 H CA 1.627 57.664 56.048 -0.017 0.000 1.342 228 H CB -0.113 29.627 29.762 -0.036 0.000 1.389 228 H HN 0.499 nan 8.280 nan 0.000 0.511 229 E N 0.572 120.870 120.200 0.163 0.000 2.077 229 E HA -0.172 4.181 4.350 0.006 0.000 0.193 229 E C 2.460 179.143 176.600 0.138 0.000 0.989 229 E CA 0.710 57.179 56.400 0.115 0.000 0.800 229 E CB -0.123 29.634 29.700 0.095 0.000 0.746 229 E HN 0.508 nan 8.360 nan 0.000 0.452 230 A N 1.201 124.195 122.820 0.290 0.000 1.940 230 A HA -0.179 4.144 4.320 0.006 0.000 0.219 230 A C 2.164 179.882 177.584 0.224 0.000 1.176 230 A CA 1.184 53.443 52.037 0.370 0.000 0.631 230 A CB -0.590 18.762 19.000 0.588 0.000 0.814 230 A HN 0.147 nan 8.150 nan 0.000 0.446 231 L N -1.240 120.113 121.223 0.217 0.000 2.217 231 L HA -0.074 4.269 4.340 0.006 0.000 0.211 231 L C 2.033 178.961 176.870 0.096 0.000 1.107 231 L CA 1.109 56.042 54.840 0.154 0.000 0.783 231 L CB -0.206 41.956 42.059 0.171 0.000 0.919 231 L HN 0.294 nan 8.230 nan 0.000 0.442 232 K N -0.780 119.668 120.400 0.081 0.000 2.444 232 K HA 0.129 4.453 4.320 0.006 0.000 0.193 232 K C 0.565 177.176 176.600 0.019 0.000 1.024 232 K CA -0.105 56.210 56.287 0.046 0.000 1.077 232 K CB 0.214 32.736 32.500 0.037 0.000 0.833 232 K HN 0.158 nan 8.250 nan 0.000 0.517 233 M N 1.254 120.858 119.600 0.007 0.000 2.207 233 M HA -0.038 4.446 4.480 0.006 0.000 0.311 233 M C 0.876 177.195 176.300 0.030 0.000 1.127 233 M CA 0.796 56.085 55.300 -0.017 0.000 1.181 233 M CB 0.293 32.860 32.600 -0.055 0.000 1.409 233 M HN 0.017 nan 8.290 nan 0.000 0.461 234 D N 0.621 121.050 120.400 0.049 0.000 2.162 234 D HA 0.043 4.686 4.640 0.006 0.000 0.205 234 D C -0.004 176.356 176.300 0.099 0.000 0.964 234 D CA 1.118 55.166 54.000 0.079 0.000 0.847 234 D CB 0.544 41.407 40.800 0.104 0.000 0.988 234 D HN 0.565 nan 8.370 nan 0.000 0.480 235 E N -0.244 120.027 120.200 0.119 0.000 2.416 235 E HA 0.555 4.908 4.350 0.006 0.000 0.273 235 E C -1.016 175.686 176.600 0.170 0.000 0.935 235 E CA -0.797 55.699 56.400 0.160 0.000 0.784 235 E CB 2.856 32.688 29.700 0.219 0.000 1.301 235 E HN -0.169 nan 8.360 nan 0.000 0.454 236 L N 2.518 123.875 121.223 0.223 0.000 2.513 236 L HA 0.577 4.921 4.340 0.006 0.000 0.261 236 L C -1.892 175.179 176.870 0.334 0.000 0.945 236 L CA -0.564 54.399 54.840 0.205 0.000 0.848 236 L CB 1.657 43.797 42.059 0.135 0.000 1.334 236 L HN 0.752 nan 8.230 nan 0.000 0.407 237 F N 2.830 122.884 119.950 0.172 0.000 2.693 237 F HA 0.768 5.299 4.527 0.006 0.000 0.309 237 F C -1.123 174.822 175.800 0.242 0.000 1.129 237 F CA -1.091 57.003 58.000 0.155 0.000 0.948 237 F CB 1.151 40.204 39.000 0.089 0.000 1.315 237 F HN 0.218 nan 8.300 nan 0.000 0.447 238 V N -0.274 119.853 119.914 0.355 0.000 2.815 238 V HA 0.982 5.105 4.120 0.006 0.000 0.314 238 V C -0.501 175.816 176.094 0.371 0.000 1.064 238 V CA -0.189 62.282 62.300 0.285 0.000 0.952 238 V CB 1.267 33.224 31.823 0.224 0.000 1.020 238 V HN 1.294 nan 8.190 nan 0.000 0.439 239 T N -0.009 114.747 114.554 0.336 0.000 2.900 239 T HA 0.893 5.247 4.350 0.006 0.000 0.295 239 T C -0.354 174.484 174.700 0.230 0.000 1.044 239 T CA 0.071 62.349 62.100 0.297 0.000 0.995 239 T CB 1.502 70.598 68.868 0.379 0.000 1.072 239 T HN 2.170 nan 8.240 nan 0.000 0.473 240 S N 0.629 116.451 115.700 0.203 0.000 2.595 240 S HA 0.391 4.864 4.470 0.006 0.000 0.270 240 S C 0.813 175.544 174.600 0.219 0.000 1.145 240 S CA -0.427 57.889 58.200 0.192 0.000 0.825 240 S CB 0.816 64.112 63.200 0.161 0.000 1.107 240 S HN 0.644 nan 8.310 nan 0.000 0.461 241 T N 1.765 116.455 114.554 0.227 0.000 2.778 241 T HA -0.095 4.258 4.350 0.006 0.000 0.269 241 T C 1.801 176.633 174.700 0.220 0.000 1.050 241 T CA 2.501 64.766 62.100 0.274 0.000 1.137 241 T CB -0.806 68.185 68.868 0.206 0.000 0.860 241 T HN 0.958 nan 8.240 nan 0.000 0.468 242 T N -1.458 113.179 114.554 0.139 0.000 3.037 242 T HA 0.190 4.544 4.350 0.006 0.000 0.252 242 T C 2.108 176.897 174.700 0.148 0.000 1.073 242 T CA 0.263 62.428 62.100 0.107 0.000 1.091 242 T CB 0.049 68.925 68.868 0.014 0.000 0.935 242 T HN 0.188 nan 8.240 nan 0.000 0.488 243 S N 0.730 116.532 115.700 0.170 0.000 2.503 243 S HA 0.182 4.655 4.470 0.006 0.000 0.217 243 S C 0.761 175.430 174.600 0.115 0.000 0.999 243 S CA 0.146 58.451 58.200 0.175 0.000 0.914 243 S CB 0.005 63.350 63.200 0.242 0.000 0.782 243 S HN 0.681 nan 8.310 nan 0.000 0.520 244 E N 0.308 120.580 120.200 0.119 0.000 3.211 244 E HA -0.264 4.090 4.350 0.006 0.000 0.393 244 E C -0.324 176.186 176.600 -0.149 0.000 1.515 244 E CA 1.545 57.925 56.400 -0.034 0.000 1.385 244 E CB -1.039 28.658 29.700 -0.005 0.000 1.616 244 E HN 0.317 nan 8.360 nan 0.000 0.489 245 I N 1.906 122.314 120.570 -0.270 0.000 2.412 245 I HA 0.196 4.369 4.170 0.006 0.000 0.279 245 I C -0.501 175.554 176.117 -0.103 0.000 1.063 245 I CA -0.160 61.009 61.300 -0.219 0.000 1.193 245 I CB 1.131 38.828 38.000 -0.505 0.000 1.370 245 I HN 0.142 nan 8.210 nan 0.000 0.479 246 T N 6.987 121.575 114.554 0.058 0.000 2.743 246 T HA 0.319 4.672 4.350 0.006 0.000 0.292 246 T C -2.432 172.337 174.700 0.115 0.000 0.972 246 T CA -1.353 60.767 62.100 0.032 0.000 0.967 246 T CB 1.188 70.062 68.868 0.010 0.000 0.926 246 T HN 0.180 nan 8.240 nan 0.000 0.459 247 P HA 0.241 nan 4.420 nan 0.000 0.271 247 P C -0.908 176.445 177.300 0.089 0.000 1.216 247 P CA -0.426 62.736 63.100 0.104 0.000 0.776 247 P CB 0.622 32.335 31.700 0.021 0.000 0.881 248 V N 4.868 124.860 119.914 0.129 0.000 2.304 248 V HA 0.129 4.252 4.120 0.006 0.000 0.278 248 V C 1.133 177.264 176.094 0.062 0.000 1.018 248 V CA -0.234 62.116 62.300 0.084 0.000 0.814 248 V CB 0.609 32.490 31.823 0.097 0.000 1.021 248 V HN 0.462 nan 8.190 nan 0.000 0.440 249 I N 1.073 121.663 120.570 0.033 0.000 3.883 249 I HA 0.482 4.655 4.170 0.006 0.000 0.326 249 I C 0.499 176.623 176.117 0.012 0.000 1.283 249 I CA 0.629 61.944 61.300 0.025 0.000 1.161 249 I CB -0.016 37.993 38.000 0.015 0.000 1.012 249 I HN 0.627 nan 8.210 nan 0.000 0.421 250 E N 0.838 121.037 120.200 -0.002 0.000 2.378 250 E HA 0.593 4.946 4.350 0.006 0.000 0.283 250 E C -1.683 174.880 176.600 -0.061 0.000 0.979 250 E CA -0.670 55.717 56.400 -0.020 0.000 0.795 250 E CB 2.048 31.740 29.700 -0.014 0.000 1.221 250 E HN 0.240 nan 8.360 nan 0.000 0.428 251 I N 3.642 124.153 120.570 -0.097 0.000 2.497 251 I HA 0.225 4.399 4.170 0.006 0.000 0.284 251 I C -1.004 175.022 176.117 -0.152 0.000 1.060 251 I CA -0.583 60.590 61.300 -0.211 0.000 1.071 251 I CB 1.786 39.538 38.000 -0.413 0.000 1.216 251 I HN 0.627 nan 8.210 nan 0.000 0.442 252 D N 5.219 125.551 120.400 -0.114 0.000 2.699 252 D HA -0.180 4.464 4.640 0.006 0.000 0.239 252 D C 1.138 177.430 176.300 -0.013 0.000 1.136 252 D CA 1.735 55.709 54.000 -0.042 0.000 0.668 252 D CB -0.925 39.871 40.800 -0.007 0.000 1.060 252 D HN 1.157 nan 8.370 nan 0.000 0.429 253 G N -0.704 108.087 108.800 -0.016 0.000 2.184 253 G HA2 -0.385 3.579 3.960 0.006 0.000 0.264 253 G HA3 -0.385 3.579 3.960 0.006 0.000 0.264 253 G C 0.363 175.264 174.900 0.002 0.000 0.975 253 G CA 0.808 45.906 45.100 -0.003 0.000 0.642 253 G HN 0.562 nan 8.290 nan 0.000 0.536 254 K N 1.008 121.407 120.400 -0.002 0.000 2.293 254 K HA 0.675 4.999 4.320 0.006 0.000 0.267 254 K C 0.651 177.254 176.600 0.005 0.000 1.010 254 K CA -0.897 55.396 56.287 0.010 0.000 0.875 254 K CB 0.367 32.882 32.500 0.025 0.000 1.106 254 K HN 0.192 nan 8.250 nan 0.000 0.450 255 L N 4.873 126.103 121.223 0.011 0.000 2.490 255 L HA 0.124 4.468 4.340 0.006 0.000 0.274 255 L C 0.275 177.157 176.870 0.022 0.000 1.201 255 L CA -0.294 54.554 54.840 0.013 0.000 0.869 255 L CB 0.315 42.383 42.059 0.015 0.000 1.123 255 L HN 0.507 nan 8.230 nan 0.000 0.484 256 I N 5.572 126.157 120.570 0.024 0.000 2.363 256 I HA 0.107 4.280 4.170 0.006 0.000 0.292 256 I C 1.141 177.282 176.117 0.041 0.000 1.075 256 I CA 0.659 61.982 61.300 0.038 0.000 1.333 256 I CB 0.338 38.367 38.000 0.047 0.000 1.415 256 I HN 0.790 nan 8.210 nan 0.000 0.502 257 R N 4.590 125.115 120.500 0.042 0.000 3.442 257 R HA -0.275 4.069 4.340 0.006 0.000 0.216 257 R C 0.655 176.974 176.300 0.032 0.000 0.747 257 R CA 2.653 58.778 56.100 0.040 0.000 1.290 257 R CB -1.033 29.296 30.300 0.049 0.000 0.787 257 R HN 0.796 nan 8.270 nan 0.000 0.625 258 D N -0.587 119.831 120.400 0.030 0.000 2.500 258 D HA 0.187 4.831 4.640 0.006 0.000 0.217 258 D C 1.057 177.368 176.300 0.018 0.000 1.159 258 D CA 1.166 55.179 54.000 0.022 0.000 0.828 258 D CB 0.778 41.590 40.800 0.020 0.000 1.039 258 D HN 0.886 nan 8.370 nan 0.000 0.512 259 G N 0.741 109.554 108.800 0.021 0.000 2.157 259 G HA2 -0.228 3.736 3.960 0.006 0.000 0.248 259 G HA3 -0.228 3.736 3.960 0.006 0.000 0.248 259 G C 0.060 174.968 174.900 0.012 0.000 0.979 259 G CA 0.030 45.139 45.100 0.016 0.000 0.650 259 G HN 0.310 nan 8.290 nan 0.000 0.529 260 K N 0.186 120.594 120.400 0.015 0.000 2.166 260 K HA 0.660 4.983 4.320 0.006 0.000 0.245 260 K C 0.494 177.102 176.600 0.013 0.000 0.967 260 K CA -0.906 55.385 56.287 0.008 0.000 0.863 260 K CB 2.067 34.569 32.500 0.004 0.000 1.107 260 K HN 0.122 nan 8.250 nan 0.000 0.436 261 V N 1.980 121.895 119.914 0.002 0.000 2.485 261 V HA 0.078 4.201 4.120 0.006 0.000 0.287 261 V C 1.269 177.366 176.094 0.006 0.000 1.022 261 V CA -0.141 62.160 62.300 0.002 0.000 1.067 261 V CB 0.239 32.048 31.823 -0.024 0.000 0.967 261 V HN 0.843 nan 8.190 nan 0.000 0.479 262 G N 3.080 111.901 108.800 0.034 0.000 2.699 262 G HA2 0.099 4.062 3.960 0.006 0.000 0.246 262 G HA3 0.099 4.062 3.960 0.006 0.000 0.246 262 G C 0.783 175.691 174.900 0.012 0.000 1.219 262 G CA 0.045 45.176 45.100 0.052 0.000 0.866 262 G HN 0.858 nan 8.290 nan 0.000 0.572 263 E N -0.126 120.068 120.200 -0.011 0.000 2.031 263 E HA -0.134 4.220 4.350 0.006 0.000 0.193 263 E C 1.944 178.430 176.600 -0.190 0.000 0.994 263 E CA 1.208 57.516 56.400 -0.153 0.000 0.800 263 E CB -0.095 29.445 29.700 -0.266 0.000 0.752 263 E HN 0.716 nan 8.360 nan 0.000 0.447 264 W N 0.740 122.026 121.300 -0.024 0.000 2.402 264 W HA -0.068 4.595 4.660 0.005 0.000 0.286 264 W C 2.544 179.005 176.519 -0.097 0.000 1.221 264 W CA 1.230 58.554 57.345 -0.035 0.000 1.257 264 W CB -0.338 29.125 29.460 0.005 0.000 1.120 264 W HN 0.095 nan 8.180 nan 0.000 0.551 265 T N 0.127 114.730 114.554 0.080 0.000 2.674 265 T HA -0.174 4.179 4.350 0.006 0.000 0.265 265 T C 1.966 176.555 174.700 -0.185 0.000 1.039 265 T CA 1.115 63.104 62.100 -0.186 0.000 1.150 265 T CB -0.245 68.516 68.868 -0.179 0.000 0.864 265 T HN -0.070 nan 8.240 nan 0.000 0.427 266 R N 1.479 121.911 120.500 -0.114 0.000 2.096 266 R HA -0.058 4.286 4.340 0.006 0.000 0.240 266 R C 2.391 178.631 176.300 -0.100 0.000 1.139 266 R CA 1.460 57.495 56.100 -0.109 0.000 0.952 266 R CB -0.483 29.758 30.300 -0.099 0.000 0.854 266 R HN 0.482 nan 8.270 nan 0.000 0.436 267 K N 0.355 120.699 120.400 -0.094 0.000 2.026 267 K HA -0.079 4.244 4.320 0.006 0.000 0.208 267 K C 2.306 178.896 176.600 -0.016 0.000 1.048 267 K CA 1.121 57.367 56.287 -0.068 0.000 0.929 267 K CB -0.234 32.210 32.500 -0.094 0.000 0.713 267 K HN 0.119 nan 8.250 nan 0.000 0.439 268 L N 1.179 122.390 121.223 -0.020 0.000 2.093 268 L HA -0.208 4.135 4.340 0.006 0.000 0.208 268 L C 2.538 179.366 176.870 -0.070 0.000 1.085 268 L CA 1.224 56.036 54.840 -0.047 0.000 0.755 268 L CB -0.294 41.678 42.059 -0.146 0.000 0.904 268 L HN 0.261 nan 8.230 nan 0.000 0.435 269 Q N -0.271 119.452 119.800 -0.129 0.000 2.119 269 Q HA -0.253 4.091 4.340 0.006 0.000 0.201 269 Q C 2.190 178.206 176.000 0.027 0.000 0.972 269 Q CA 1.393 57.144 55.803 -0.086 0.000 0.847 269 Q CB -0.041 28.621 28.738 -0.127 0.000 0.903 269 Q HN 0.373 nan 8.270 nan 0.000 0.433 270 K N 0.421 120.818 120.400 -0.005 0.000 2.097 270 K HA -0.218 4.105 4.320 0.006 0.000 0.205 270 K C 2.136 178.750 176.600 0.024 0.000 1.050 270 K CA 1.185 57.472 56.287 -0.000 0.000 0.938 270 K CB 0.129 32.613 32.500 -0.027 0.000 0.718 270 K HN -0.033 nan 8.250 nan 0.000 0.442 271 Q N -0.181 119.646 119.800 0.045 0.000 2.167 271 Q HA -0.118 4.225 4.340 0.006 0.000 0.202 271 Q C 1.625 177.683 176.000 0.096 0.000 0.970 271 Q CA 1.368 57.206 55.803 0.059 0.000 0.855 271 Q CB -0.250 28.529 28.738 0.068 0.000 0.911 271 Q HN 0.336 nan 8.270 nan 0.000 0.438 272 F N 0.757 120.687 119.950 -0.033 0.000 2.186 272 F HA -0.079 4.452 4.527 0.007 0.000 0.299 272 F C 1.900 177.663 175.800 -0.062 0.000 1.090 272 F CA 1.629 59.617 58.000 -0.019 0.000 1.307 272 F CB -0.113 38.871 39.000 -0.025 0.000 1.019 272 F HN 0.147 nan 8.300 nan 0.000 0.489 273 E N -0.054 120.177 120.200 0.052 0.000 2.331 273 E HA -0.191 4.162 4.350 0.006 0.000 0.199 273 E C 2.068 178.564 176.600 -0.174 0.000 1.008 273 E CA 1.663 58.008 56.400 -0.091 0.000 0.843 273 E CB -0.461 29.224 29.700 -0.024 0.000 0.761 273 E HN 0.537 nan 8.360 nan 0.000 0.507 274 T N -2.587 111.889 114.554 -0.129 0.000 3.014 274 T HA 0.012 4.366 4.350 0.006 0.000 0.263 274 T C 1.527 176.141 174.700 -0.143 0.000 1.078 274 T CA 0.608 62.641 62.100 -0.111 0.000 1.135 274 T CB -0.069 68.766 68.868 -0.055 0.000 0.895 274 T HN 0.067 nan 8.240 nan 0.000 0.480 275 K N 0.449 120.726 120.400 -0.206 0.000 2.459 275 K HA 0.326 4.650 4.320 0.006 0.000 0.193 275 K C 0.260 176.708 176.600 -0.252 0.000 1.030 275 K CA 0.091 56.284 56.287 -0.157 0.000 1.026 275 K CB 0.023 32.460 32.500 -0.104 0.000 0.809 275 K HN 0.456 nan 8.250 nan 0.000 0.504 276 I N 2.321 122.585 120.570 -0.511 0.000 2.472 276 I HA 0.135 4.308 4.170 0.006 0.000 0.290 276 I C -1.909 173.950 176.117 -0.430 0.000 1.016 276 I CA -2.321 58.522 61.300 -0.763 0.000 1.348 276 I CB 0.784 38.198 38.000 -0.976 0.000 1.417 276 I HN -0.122 nan 8.210 nan 0.000 0.521 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.020 63.100 -0.134 0.000 0.800 277 P CB 0.000 31.697 31.700 -0.005 0.000 0.726