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 2q4t_1_A DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITDFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.547 177.584 -0.062 0.000 1.274 7 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 7 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 8 V N 0.907 120.743 119.914 -0.130 0.000 3.048 8 V HA 0.664 4.784 4.120 -0.001 0.000 0.303 8 V C -1.583 174.341 176.094 -0.283 0.000 1.214 8 V CA -0.553 61.656 62.300 -0.152 0.000 0.984 8 V CB 2.240 33.964 31.823 -0.165 0.000 1.054 8 V HN 0.949 nan 8.190 nan 0.000 0.430 9 H N 4.193 123.196 119.070 -0.112 0.000 3.017 9 H HA 0.437 4.993 4.556 -0.001 0.000 0.340 9 H C 0.280 175.510 175.328 -0.164 0.000 1.014 9 H CA -0.451 55.527 56.048 -0.116 0.000 1.341 9 H CB 2.223 31.944 29.762 -0.069 0.000 1.739 9 H HN 0.510 nan 8.280 nan 0.000 0.506 10 L N 1.380 122.547 121.223 -0.095 0.000 2.201 10 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 10 L C 1.351 178.212 176.870 -0.016 0.000 1.105 10 L CA 1.124 55.829 54.840 -0.224 0.000 0.775 10 L CB -0.092 41.789 42.059 -0.297 0.000 0.913 10 L HN 0.256 nan 8.230 nan 0.000 0.440 15 E N -0.305 119.996 120.200 0.168 0.000 2.152 15 E HA 0.061 4.410 4.350 -0.001 0.000 0.192 15 E C 0.676 177.360 176.600 0.140 0.000 0.983 15 E CA 0.874 57.367 56.400 0.155 0.000 0.818 15 E CB -0.387 29.433 29.700 0.200 0.000 0.758 15 E HN 0.314 nan 8.360 nan 0.000 0.467 16 F N 0.971 120.925 119.950 0.006 0.000 2.664 16 F HA 0.136 4.663 4.527 -0.001 0.000 0.301 16 F C 1.357 177.159 175.800 0.003 0.000 1.126 16 F CA 0.177 58.177 58.000 0.001 0.000 1.373 16 F CB 0.464 39.467 39.000 0.005 0.000 1.042 16 F HN -0.088 nan 8.300 nan 0.000 0.535 17 Q N -0.175 119.702 119.800 0.129 0.000 2.352 17 Q HA 0.130 4.470 4.340 -0.001 0.000 0.212 17 Q C 0.580 176.598 176.000 0.031 0.000 0.888 17 Q CA 0.200 56.049 55.803 0.077 0.000 0.934 17 Q CB 0.214 28.994 28.738 0.069 0.000 1.093 17 Q HN 0.293 nan 8.270 nan 0.000 0.523 18 K N 1.202 121.605 120.400 0.005 0.000 2.319 18 K HA 0.071 4.391 4.320 -0.001 0.000 0.265 18 K C 1.178 177.763 176.600 -0.026 0.000 1.000 18 K CA 0.390 56.669 56.287 -0.014 0.000 0.943 18 K CB 0.629 33.111 32.500 -0.030 0.000 0.950 18 K HN 0.039 nan 8.250 nan 0.000 0.485 19 S N -0.496 115.191 115.700 -0.022 0.000 2.607 19 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 19 S C 0.966 175.539 174.600 -0.044 0.000 0.969 19 S CA 0.537 58.722 58.200 -0.025 0.000 0.927 19 S CB -0.142 63.049 63.200 -0.016 0.000 0.772 19 S HN 0.527 nan 8.310 nan 0.000 0.533 20 S N 0.661 116.325 115.700 -0.060 0.000 2.685 20 S HA 0.410 4.880 4.470 -0.001 0.000 0.240 20 S C -0.028 174.496 174.600 -0.127 0.000 0.967 20 S CA -0.582 57.570 58.200 -0.080 0.000 1.009 20 S CB -0.024 63.136 63.200 -0.067 0.000 0.776 20 S HN 0.281 nan 8.310 nan 0.000 0.467 21 V N 2.887 122.723 119.914 -0.130 0.000 2.380 21 V HA 0.442 4.562 4.120 -0.001 0.000 0.272 21 V C -0.460 175.567 176.094 -0.112 0.000 1.011 21 V CA -0.707 61.477 62.300 -0.193 0.000 0.826 21 V CB 0.689 32.332 31.823 -0.300 0.000 1.040 21 V HN 0.288 nan 8.190 nan 0.000 0.441 22 R N 4.126 124.573 120.500 -0.088 0.000 2.428 22 R HA 0.734 5.073 4.340 -0.001 0.000 0.294 22 R C -0.743 175.559 176.300 0.003 0.000 1.000 22 R CA -0.622 55.461 56.100 -0.028 0.000 0.960 22 R CB 2.019 32.308 30.300 -0.019 0.000 1.076 22 R HN 0.583 nan 8.270 nan 0.000 0.475 23 I N 1.783 122.377 120.570 0.040 0.000 2.571 23 I HA 0.138 4.308 4.170 -0.001 0.000 0.286 23 I C 1.044 177.197 176.117 0.060 0.000 1.134 23 I CA -0.362 60.979 61.300 0.069 0.000 1.052 23 I CB 2.558 40.630 38.000 0.121 0.000 1.237 23 I HN 0.513 nan 8.210 nan 0.000 0.435 24 K N 3.816 124.250 120.400 0.057 0.000 2.044 24 K HA 0.020 4.340 4.320 -0.001 0.000 0.204 24 K C 0.875 177.499 176.600 0.040 0.000 1.049 24 K CA 1.190 57.505 56.287 0.046 0.000 0.945 24 K CB 0.251 32.779 32.500 0.046 0.000 0.724 24 K HN 0.488 nan 8.250 nan 0.000 0.440 25 N N 1.025 119.749 118.700 0.041 0.000 3.044 25 N HA 0.137 4.877 4.740 -0.001 0.000 0.254 25 N C -2.167 173.361 175.510 0.030 0.000 1.253 25 N CA -1.978 51.090 53.050 0.029 0.000 0.944 25 N CB 1.394 39.893 38.487 0.021 0.000 1.217 25 N HN 0.072 nan 8.380 nan 0.000 0.498 26 P HA -0.097 nan 4.420 nan 0.000 0.215 26 P C 0.788 178.087 177.300 -0.001 0.000 1.153 26 P CA 1.338 64.460 63.100 0.036 0.000 0.853 26 P CB 0.158 31.887 31.700 0.050 0.000 0.788 27 T N -0.597 113.956 114.554 -0.002 0.000 3.163 27 T HA -0.023 4.327 4.350 -0.001 0.000 0.260 27 T C 1.800 176.477 174.700 -0.040 0.000 1.156 27 T CA 0.635 62.721 62.100 -0.024 0.000 1.072 27 T CB -0.297 68.568 68.868 -0.006 0.000 0.937 27 T HN 0.093 nan 8.240 nan 0.000 0.528 28 R N 1.032 121.515 120.500 -0.028 0.000 2.087 28 R HA 0.155 4.495 4.340 -0.001 0.000 0.216 28 R C 2.089 178.353 176.300 -0.061 0.000 1.114 28 R CA 0.880 56.958 56.100 -0.037 0.000 1.002 28 R CB -0.952 29.341 30.300 -0.012 0.000 0.903 28 R HN 0.171 nan 8.270 nan 0.000 0.445 29 V N 1.643 121.534 119.914 -0.038 0.000 2.233 29 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 29 V C 2.073 178.096 176.094 -0.118 0.000 1.050 29 V CA 2.393 64.665 62.300 -0.046 0.000 1.010 29 V CB -0.564 31.270 31.823 0.017 0.000 0.637 29 V HN 0.434 nan 8.190 nan 0.000 0.444 30 E N -0.366 119.744 120.200 -0.150 0.000 2.086 30 E HA -0.325 4.024 4.350 -0.001 0.000 0.200 30 E C 2.275 178.763 176.600 -0.186 0.000 1.012 30 E CA 1.821 58.097 56.400 -0.206 0.000 0.812 30 E CB -0.181 29.365 29.700 -0.257 0.000 0.743 30 E HN 0.727 nan 8.360 nan 0.000 0.453 31 E N 0.791 120.894 120.200 -0.162 0.000 2.023 31 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 31 E C 2.164 178.612 176.600 -0.254 0.000 1.003 31 E CA 1.228 57.532 56.400 -0.160 0.000 0.809 31 E CB -0.134 29.495 29.700 -0.119 0.000 0.755 31 E HN 0.216 nan 8.360 nan 0.000 0.449 32 I N 1.079 121.457 120.570 -0.320 0.000 2.248 32 I HA -0.313 3.857 4.170 -0.001 0.000 0.248 32 I C 2.414 178.329 176.117 -0.336 0.000 1.107 32 I CA 1.094 62.079 61.300 -0.526 0.000 1.373 32 I CB -0.289 37.537 38.000 -0.289 0.000 1.055 32 I HN 0.273 nan 8.210 nan 0.000 0.418 33 I N -0.243 120.216 120.570 -0.184 0.000 2.394 33 I HA -0.304 3.865 4.170 -0.001 0.000 0.251 33 I C 2.792 178.861 176.117 -0.079 0.000 1.136 33 I CA 0.832 62.069 61.300 -0.106 0.000 1.425 33 I CB -0.418 37.513 38.000 -0.115 0.000 1.079 33 I HN 0.461 nan 8.210 nan 0.000 0.425 34 C N 1.366 120.608 119.300 -0.098 0.000 2.446 34 C HA -0.051 4.409 4.460 -0.001 0.000 0.277 34 C C 2.975 177.983 174.990 0.030 0.000 1.275 34 C CA 1.222 60.211 59.018 -0.048 0.000 1.727 34 C CB -1.461 26.242 27.740 -0.062 0.000 2.010 34 C HN 0.606 nan 8.230 nan 0.000 0.486 35 G N 0.216 109.076 108.800 0.099 0.000 2.443 35 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.219 35 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.219 35 G C 1.591 176.657 174.900 0.276 0.000 1.131 35 G CA 0.758 46.069 45.100 0.352 0.000 0.775 35 G HN 0.596 nan 8.290 nan 0.000 0.547 36 L N -0.102 121.228 121.223 0.179 0.000 2.201 36 L HA 0.070 4.410 4.340 -0.001 0.000 0.212 36 L C 2.699 179.597 176.870 0.047 0.000 1.105 36 L CA 0.420 55.322 54.840 0.102 0.000 0.775 36 L CB -0.216 41.875 42.059 0.053 0.000 0.913 36 L HN 0.215 nan 8.230 nan 0.000 0.440 37 I N -0.385 120.203 120.570 0.031 0.000 2.235 37 I HA -0.234 3.935 4.170 -0.001 0.000 0.241 37 I C 2.470 178.596 176.117 0.015 0.000 1.085 37 I CA 1.044 62.349 61.300 0.008 0.000 1.378 37 I CB -0.172 37.825 38.000 -0.005 0.000 1.076 37 I HN 0.157 nan 8.210 nan 0.000 0.415 38 K N 0.728 121.143 120.400 0.025 0.000 2.089 38 K HA -0.209 4.111 4.320 -0.001 0.000 0.210 38 K C 2.003 178.610 176.600 0.012 0.000 1.048 38 K CA 1.742 58.040 56.287 0.017 0.000 0.926 38 K CB -0.475 32.038 32.500 0.020 0.000 0.714 38 K HN 0.472 nan 8.250 nan 0.000 0.448 39 G N 0.258 109.069 108.800 0.017 0.000 2.430 39 G HA2 0.120 4.080 3.960 -0.001 0.000 0.216 39 G HA3 0.120 4.080 3.960 -0.001 0.000 0.216 39 G C 0.780 175.687 174.900 0.012 0.000 1.146 39 G CA 0.520 45.626 45.100 0.010 0.000 0.793 39 G HN 0.550 nan 8.290 nan 0.000 0.537 40 G N -0.099 108.706 108.800 0.008 0.000 2.598 40 G HA2 0.055 4.014 3.960 -0.001 0.000 0.269 40 G HA3 0.055 4.014 3.960 -0.001 0.000 0.269 40 G C 1.370 176.270 174.900 0.001 0.000 1.289 40 G CA 1.192 46.290 45.100 -0.003 0.000 0.926 40 G HN 1.235 nan 8.290 nan 0.000 0.567 41 A N -0.776 122.050 122.820 0.011 0.000 1.865 41 A HA 0.212 4.532 4.320 -0.001 0.000 0.217 41 A C 3.151 180.764 177.584 0.048 0.000 1.191 41 A CA 3.943 56.006 52.037 0.043 0.000 0.623 41 A CB -1.288 17.798 19.000 0.143 0.000 0.826 41 A HN 2.490 nan 8.150 nan 0.000 0.444 42 A N -0.460 122.387 122.820 0.044 0.000 2.009 42 A HA -0.254 4.065 4.320 -0.001 0.000 0.222 42 A C 2.021 179.618 177.584 0.021 0.000 1.175 42 A CA 2.197 54.252 52.037 0.030 0.000 0.651 42 A CB -0.440 18.573 19.000 0.022 0.000 0.815 42 A HN 0.610 nan 8.150 nan 0.000 0.459 43 K N -1.675 118.736 120.400 0.019 0.000 2.353 43 K HA 0.259 4.579 4.320 -0.001 0.000 0.195 43 K C -0.109 176.507 176.600 0.026 0.000 1.031 43 K CA -0.434 55.862 56.287 0.014 0.000 1.079 43 K CB 0.111 32.613 32.500 0.004 0.000 0.857 43 K HN 0.373 nan 8.250 nan 0.000 0.535 44 L N 1.910 123.153 121.223 0.033 0.000 2.426 44 L HA 0.116 4.456 4.340 -0.001 0.000 0.271 44 L C -0.582 176.326 176.870 0.063 0.000 1.169 44 L CA 0.630 55.497 54.840 0.045 0.000 0.836 44 L CB 0.723 42.800 42.059 0.031 0.000 1.112 44 L HN 0.059 nan 8.230 nan 0.000 0.465 45 Q N 3.782 123.633 119.800 0.085 0.000 2.340 45 Q HA 0.586 4.926 4.340 -0.001 0.000 0.276 45 Q C -1.952 174.142 176.000 0.158 0.000 1.048 45 Q CA -0.647 55.231 55.803 0.126 0.000 0.832 45 Q CB 1.718 30.532 28.738 0.127 0.000 1.373 45 Q HN 0.592 nan 8.270 nan 0.000 0.409 46 I N 4.042 124.738 120.570 0.211 0.000 2.498 46 I HA 0.425 4.595 4.170 -0.001 0.000 0.290 46 I C -0.985 175.341 176.117 0.348 0.000 1.032 46 I CA -0.721 60.725 61.300 0.242 0.000 1.073 46 I CB 1.652 39.772 38.000 0.200 0.000 1.251 46 I HN 0.642 nan 8.210 nan 0.000 0.426 47 I N 4.788 125.568 120.570 0.350 0.000 2.382 47 I HA 0.412 4.582 4.170 -0.001 0.000 0.286 47 I C 0.264 176.619 176.117 0.398 0.000 1.002 47 I CA -0.086 61.484 61.300 0.450 0.000 1.135 47 I CB 1.820 40.057 38.000 0.396 0.000 1.288 47 I HN 0.476 nan 8.210 nan 0.000 0.448 48 T N 4.021 118.826 114.554 0.419 0.000 2.893 48 T HA 0.408 4.758 4.350 -0.001 0.000 0.293 48 T C -0.789 174.082 174.700 0.285 0.000 1.027 48 T CA -0.586 61.709 62.100 0.324 0.000 0.988 48 T CB 1.207 70.258 68.868 0.305 0.000 1.043 48 T HN 0.635 nan 8.240 nan 0.000 0.461 49 D N 1.819 122.343 120.400 0.207 0.000 2.398 49 D HA 0.344 4.984 4.640 -0.001 0.000 0.247 49 D C 0.304 176.708 176.300 0.173 0.000 1.227 49 D CA -0.344 53.744 54.000 0.145 0.000 0.980 49 D CB 0.542 41.389 40.800 0.079 0.000 1.106 49 D HN 0.369 nan 8.370 nan 0.000 0.493 50 F N 0.048 119.995 119.950 -0.005 0.000 2.515 50 F HA 0.247 4.774 4.527 -0.001 0.000 0.267 50 F C 0.665 176.432 175.800 -0.056 0.000 0.923 50 F CA -0.014 57.971 58.000 -0.024 0.000 1.107 50 F CB -0.295 38.681 39.000 -0.040 0.000 1.175 50 F HN 0.240 nan 8.300 nan 0.000 0.742 54 L N 2.236 123.137 121.223 -0.536 0.000 2.616 54 L HA 0.406 4.746 4.340 -0.001 0.000 0.229 54 L C 0.818 177.324 176.870 -0.606 0.000 1.110 54 L CA 0.110 54.646 54.840 -0.507 0.000 0.884 54 L CB 0.401 42.268 42.059 -0.320 0.000 1.115 54 L HN 0.301 nan 8.230 nan 0.000 0.481 55 S N -0.593 114.674 115.700 -0.722 0.000 2.664 55 S HA 0.552 5.022 4.470 -0.001 0.000 0.304 55 S C -0.083 174.299 174.600 -0.364 0.000 1.099 55 S CA -0.900 56.967 58.200 -0.556 0.000 1.003 55 S CB 1.964 64.801 63.200 -0.604 0.000 1.092 55 S HN 0.056 nan 8.310 nan 0.000 0.525 56 R N 0.144 120.490 120.500 -0.255 0.000 2.410 56 R HA 0.313 4.652 4.340 -0.001 0.000 0.288 56 R C 0.102 176.357 176.300 -0.075 0.000 1.051 56 R CA -0.389 55.611 56.100 -0.167 0.000 1.021 56 R CB 0.429 30.628 30.300 -0.167 0.000 1.032 56 R HN 0.795 nan 8.270 nan 0.000 0.481 57 F N 1.014 120.872 119.950 -0.154 0.000 2.473 57 F HA 0.027 4.554 4.527 -0.001 0.000 0.294 57 F C 0.289 176.058 175.800 -0.052 0.000 1.103 57 F CA 0.353 58.292 58.000 -0.101 0.000 1.442 57 F CB 0.553 39.499 39.000 -0.090 0.000 1.097 57 F HN 0.495 nan 8.300 nan 0.000 0.547 58 S N -1.275 114.433 115.700 0.013 0.000 2.552 58 S HA 0.464 4.934 4.470 -0.001 0.000 0.272 58 S C -1.768 172.913 174.600 0.135 0.000 1.150 58 S CA -0.680 57.514 58.200 -0.009 0.000 0.849 58 S CB 1.932 65.155 63.200 0.039 0.000 1.113 58 S HN 0.155 nan 8.310 nan 0.000 0.458 59 Y N 1.211 121.481 120.300 -0.049 0.000 2.562 59 Y HA 0.455 5.005 4.550 -0.001 0.000 0.345 59 Y C -0.224 175.662 175.900 -0.024 0.000 1.045 59 Y CA -1.213 56.871 58.100 -0.026 0.000 1.028 59 Y CB 1.298 39.740 38.460 -0.030 0.000 1.297 59 Y HN 0.980 nan 8.280 nan 0.000 0.463 60 N N 2.746 121.258 118.700 -0.313 0.000 2.701 60 N HA -0.214 4.526 4.740 -0.001 0.000 0.252 60 N C 0.987 176.425 175.510 -0.120 0.000 1.002 60 N CA 1.834 54.701 53.050 -0.304 0.000 0.758 60 N CB -0.955 37.283 38.487 -0.415 0.000 0.937 60 N HN 1.270 nan 8.380 nan 0.000 0.538 61 G N -2.086 106.687 108.800 -0.046 0.000 2.284 61 G HA2 -0.438 3.522 3.960 -0.001 0.000 0.261 61 G HA3 -0.438 3.522 3.960 -0.001 0.000 0.261 61 G C 0.386 175.270 174.900 -0.025 0.000 0.997 61 G CA 1.026 46.113 45.100 -0.021 0.000 0.621 61 G HN 0.625 nan 8.290 nan 0.000 0.534 62 K N 0.390 120.771 120.400 -0.032 0.000 2.126 62 K HA 0.667 4.986 4.320 -0.001 0.000 0.257 62 K C 0.501 177.061 176.600 -0.066 0.000 1.007 62 K CA -0.962 55.300 56.287 -0.043 0.000 0.928 62 K CB 0.558 33.038 32.500 -0.033 0.000 1.013 62 K HN 0.217 nan 8.250 nan 0.000 0.473 63 R N 2.110 122.539 120.500 -0.119 0.000 2.298 63 R HA 0.242 4.581 4.340 -0.001 0.000 0.310 63 R C -1.003 175.193 176.300 -0.173 0.000 1.068 63 R CA -0.081 55.884 56.100 -0.224 0.000 0.957 63 R CB -0.158 29.996 30.300 -0.244 0.000 1.003 63 R HN 0.662 nan 8.270 nan 0.000 0.454 64 C N 6.789 125.964 119.300 -0.208 0.000 2.443 64 C HA 0.576 5.035 4.460 -0.001 0.000 0.369 64 C C -1.788 173.120 174.990 -0.136 0.000 1.241 64 C CA -0.927 58.012 59.018 -0.131 0.000 2.413 64 C CB 0.892 28.562 27.740 -0.116 0.000 2.451 64 C HN 0.756 nan 8.230 nan 0.000 0.595 65 P HA 0.325 nan 4.420 nan 0.000 0.282 65 P C -0.518 176.763 177.300 -0.032 0.000 1.259 65 P CA 0.077 63.145 63.100 -0.054 0.000 0.826 65 P CB 0.995 32.680 31.700 -0.026 0.000 1.064 66 T N -1.875 112.676 114.554 -0.005 0.000 2.912 66 T HA 0.185 4.534 4.350 -0.001 0.000 0.280 66 T C 1.405 176.147 174.700 0.070 0.000 0.989 66 T CA -0.455 61.666 62.100 0.035 0.000 0.995 66 T CB -0.074 68.812 68.868 0.030 0.000 1.077 66 T HN 0.426 nan 8.240 nan 0.000 0.531 67 C N 0.486 119.849 119.300 0.106 0.000 2.413 67 C HA -0.104 4.356 4.460 -0.001 0.000 0.276 67 C C 2.601 177.626 174.990 0.057 0.000 1.248 67 C CA 1.086 60.140 59.018 0.061 0.000 1.742 67 C CB -1.845 25.902 27.740 0.011 0.000 2.017 67 C HN 1.008 nan 8.230 nan 0.000 0.481 68 H N 1.163 120.231 119.070 -0.003 0.000 2.387 68 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 68 H C 1.889 177.219 175.328 0.003 0.000 1.099 68 H CA 1.877 57.927 56.048 0.005 0.000 1.315 68 H CB -0.494 29.256 29.762 -0.019 0.000 1.380 68 H HN 0.630 nan 8.280 nan 0.000 0.513 69 N N -0.038 118.758 118.700 0.161 0.000 2.223 69 N HA -0.098 4.642 4.740 -0.001 0.000 0.185 69 N C 2.092 177.631 175.510 0.048 0.000 1.016 69 N CA 0.886 53.991 53.050 0.092 0.000 0.863 69 N CB 0.063 38.572 38.487 0.036 0.000 0.983 69 N HN 0.301 nan 8.380 nan 0.000 0.429 70 I N 1.029 121.616 120.570 0.028 0.000 2.423 70 I HA -0.220 3.950 4.170 -0.001 0.000 0.254 70 I C 1.424 177.541 176.117 -0.000 0.000 1.151 70 I CA 0.819 62.123 61.300 0.006 0.000 1.421 70 I CB -0.150 37.847 38.000 -0.006 0.000 1.079 70 I HN 0.225 nan 8.210 nan 0.000 0.431 71 I N -0.175 120.390 120.570 -0.007 0.000 3.030 71 I HA -0.091 4.079 4.170 -0.001 0.000 0.270 71 I C 1.633 177.758 176.117 0.015 0.000 1.211 71 I CA 0.983 62.271 61.300 -0.020 0.000 1.479 71 I CB -0.998 36.951 38.000 -0.084 0.000 1.105 71 I HN 0.205 nan 8.210 nan 0.000 0.447 72 D N 1.341 121.772 120.400 0.052 0.000 2.289 72 D HA -0.057 4.583 4.640 -0.001 0.000 0.207 72 D C 1.000 177.325 176.300 0.041 0.000 0.966 72 D CA 0.769 54.813 54.000 0.073 0.000 0.868 72 D CB 0.049 40.916 40.800 0.112 0.000 0.943 72 D HN 0.319 nan 8.370 nan 0.000 0.514 73 N N 0.410 119.126 118.700 0.026 0.000 2.204 73 N HA 0.051 4.790 4.740 -0.001 0.000 0.219 73 N C 0.326 175.842 175.510 0.010 0.000 1.151 73 N CA -0.151 52.908 53.050 0.015 0.000 0.867 73 N CB 0.155 38.646 38.487 0.008 0.000 1.043 73 N HN 0.241 nan 8.380 nan 0.000 0.516 74 C N 0.581 119.887 119.300 0.010 0.000 2.500 74 C HA 0.377 4.837 4.460 -0.001 0.000 0.367 74 C C 1.527 176.522 174.990 0.007 0.000 1.283 74 C CA -1.083 57.938 59.018 0.006 0.000 2.456 74 C CB 0.545 28.286 27.740 0.003 0.000 2.457 74 C HN 0.399 nan 8.230 nan 0.000 0.632 75 K N 1.026 121.429 120.400 0.005 0.000 2.790 75 K HA 0.260 4.580 4.320 -0.001 0.000 0.229 75 K C 0.168 176.772 176.600 0.007 0.000 1.040 75 K CA 0.471 56.762 56.287 0.005 0.000 1.211 75 K CB -0.431 32.071 32.500 0.003 0.000 1.002 75 K HN 0.835 nan 8.250 nan 0.000 0.479 76 L N -0.123 121.105 121.223 0.009 0.000 3.128 76 L HA 0.216 4.555 4.340 -0.001 0.000 0.277 76 L C -0.296 176.584 176.870 0.016 0.000 1.171 76 L CA -0.404 54.443 54.840 0.012 0.000 1.008 76 L CB 1.319 43.385 42.059 0.011 0.000 1.442 76 L HN -0.004 nan 8.230 nan 0.000 0.584 77 V N 0.358 120.283 119.914 0.018 0.000 2.612 77 V HA 0.340 4.460 4.120 -0.001 0.000 0.301 77 V C 0.543 176.651 176.094 0.024 0.000 1.046 77 V CA -0.533 61.782 62.300 0.025 0.000 0.946 77 V CB 1.791 33.634 31.823 0.032 0.000 1.003 77 V HN 0.294 nan 8.190 nan 0.000 0.459 78 T N -0.769 113.801 114.554 0.026 0.000 2.899 78 T HA 0.198 4.548 4.350 -0.001 0.000 0.284 78 T C 0.682 175.396 174.700 0.023 0.000 1.004 78 T CA -0.583 61.530 62.100 0.022 0.000 1.043 78 T CB 1.012 69.893 68.868 0.022 0.000 1.013 78 T HN 0.612 nan 8.240 nan 0.000 0.518 79 D N 0.251 120.662 120.400 0.018 0.000 2.263 79 D HA -0.077 4.562 4.640 -0.001 0.000 0.208 79 D C 1.693 178.004 176.300 0.018 0.000 0.971 79 D CA 0.818 54.828 54.000 0.016 0.000 0.867 79 D CB 0.179 40.986 40.800 0.011 0.000 0.929 79 D HN 0.591 nan 8.370 nan 0.000 0.492 80 E N -0.094 120.118 120.200 0.020 0.000 2.299 80 E HA -0.054 4.295 4.350 -0.001 0.000 0.193 80 E C 2.011 178.628 176.600 0.029 0.000 0.998 80 E CA -0.033 56.380 56.400 0.021 0.000 0.851 80 E CB -0.100 29.612 29.700 0.020 0.000 0.795 80 E HN 0.237 nan 8.360 nan 0.000 0.492 81 C N 0.421 119.742 119.300 0.034 0.000 2.500 81 C HA 0.057 4.516 4.460 -0.001 0.000 0.279 81 C C 2.646 177.666 174.990 0.051 0.000 1.288 81 C CA 0.419 59.465 59.018 0.047 0.000 1.710 81 C CB -0.575 27.197 27.740 0.052 0.000 2.052 81 C HN 0.334 nan 8.230 nan 0.000 0.488 82 R N 0.249 120.775 120.500 0.043 0.000 2.091 82 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 82 R C 2.630 178.948 176.300 0.031 0.000 1.136 82 R CA 1.991 58.115 56.100 0.040 0.000 0.959 82 R CB -0.502 29.815 30.300 0.029 0.000 0.856 82 R HN 0.607 nan 8.270 nan 0.000 0.437 83 R N 1.389 121.903 120.500 0.023 0.000 2.070 83 R HA -0.142 4.198 4.340 -0.001 0.000 0.233 83 R C 1.843 178.154 176.300 0.018 0.000 1.137 83 R CA 1.742 57.851 56.100 0.015 0.000 0.945 83 R CB -0.011 30.295 30.300 0.011 0.000 0.845 83 R HN 0.074 nan 8.270 nan 0.000 0.430 84 K N 0.278 120.694 120.400 0.027 0.000 2.147 84 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 84 K C 2.084 178.709 176.600 0.041 0.000 1.049 84 K CA 1.259 57.565 56.287 0.032 0.000 0.936 84 K CB -0.070 32.454 32.500 0.039 0.000 0.722 84 K HN 0.243 nan 8.250 nan 0.000 0.446 85 L N 0.235 121.490 121.223 0.053 0.000 2.156 85 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 85 L C 2.134 179.033 176.870 0.049 0.000 1.095 85 L CA 0.309 55.192 54.840 0.071 0.000 0.770 85 L CB -0.137 41.977 42.059 0.092 0.000 0.914 85 L HN 0.128 nan 8.230 nan 0.000 0.439 86 L N -0.384 120.854 121.223 0.026 0.000 2.056 86 L HA -0.215 4.125 4.340 -0.001 0.000 0.207 86 L C 2.584 179.442 176.870 -0.021 0.000 1.078 86 L CA 1.736 56.578 54.840 0.003 0.000 0.749 86 L CB -0.449 41.608 42.059 -0.004 0.000 0.901 86 L HN 0.258 nan 8.230 nan 0.000 0.433 87 Q N -1.020 118.769 119.800 -0.018 0.000 2.124 87 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 87 Q C 2.247 178.209 176.000 -0.064 0.000 0.977 87 Q CA 1.473 57.254 55.803 -0.037 0.000 0.850 87 Q CB -0.295 28.431 28.738 -0.020 0.000 0.901 87 Q HN 0.486 nan 8.270 nan 0.000 0.429 88 L N 0.963 122.159 121.223 -0.045 0.000 1.971 88 L HA -0.277 4.063 4.340 -0.001 0.000 0.215 88 L C 2.634 179.308 176.870 -0.326 0.000 1.072 88 L CA 1.783 56.567 54.840 -0.094 0.000 0.758 88 L CB -0.611 41.448 42.059 0.000 0.000 0.889 88 L HN 0.205 nan 8.230 nan 0.000 0.433 89 K N -0.057 120.206 120.400 -0.227 0.000 2.002 89 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 89 K C 2.072 178.531 176.600 -0.236 0.000 1.048 89 K CA 1.379 57.498 56.287 -0.280 0.000 0.930 89 K CB -0.037 32.488 32.500 0.041 0.000 0.714 89 K HN 0.170 nan 8.250 nan 0.000 0.438 90 E N 0.942 121.061 120.200 -0.135 0.000 2.086 90 E HA -0.255 4.095 4.350 -0.001 0.000 0.200 90 E C 2.134 178.659 176.600 -0.125 0.000 1.012 90 E CA 1.744 58.087 56.400 -0.096 0.000 0.812 90 E CB -0.176 29.480 29.700 -0.075 0.000 0.743 90 E HN 0.571 nan 8.360 nan 0.000 0.453 91 Q N -1.198 118.490 119.800 -0.187 0.000 2.212 91 Q HA -0.061 4.279 4.340 -0.001 0.000 0.199 91 Q C 1.718 177.468 176.000 -0.417 0.000 0.950 91 Q CA 0.762 56.411 55.803 -0.256 0.000 0.863 91 Q CB 0.022 28.616 28.738 -0.239 0.000 0.944 91 Q HN 0.316 nan 8.270 nan 0.000 0.465 92 Y N -1.423 118.577 120.300 -0.499 0.000 2.476 92 Y HA -0.085 4.465 4.550 -0.000 0.000 0.283 92 Y C 1.850 177.422 175.900 -0.548 0.000 1.109 92 Y CA 0.139 57.864 58.100 -0.626 0.000 1.246 92 Y CB 0.139 37.943 38.460 -1.093 0.000 1.068 92 Y HN 0.126 nan 8.280 nan 0.000 0.552 93 Y N 0.451 120.450 120.300 -0.501 0.000 2.207 93 Y HA -0.277 4.273 4.550 -0.001 0.000 0.287 93 Y C 2.357 178.213 175.900 -0.073 0.000 1.156 93 Y CA 1.283 59.280 58.100 -0.172 0.000 1.182 93 Y CB -0.559 37.854 38.460 -0.078 0.000 0.979 93 Y HN 0.060 nan 8.280 nan 0.000 0.521 94 A N 0.184 122.943 122.820 -0.102 0.000 1.978 94 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 94 A C 2.107 179.565 177.584 -0.210 0.000 1.170 94 A CA 1.925 53.871 52.037 -0.153 0.000 0.636 94 A CB -0.844 18.079 19.000 -0.128 0.000 0.810 94 A HN 0.488 nan 8.150 nan 0.000 0.448 95 I N -0.373 120.058 120.570 -0.232 0.000 2.333 95 I HA -0.158 4.012 4.170 -0.001 0.000 0.246 95 I C 2.374 178.405 176.117 -0.143 0.000 1.106 95 I CA 1.557 62.692 61.300 -0.275 0.000 1.411 95 I CB -1.533 36.218 38.000 -0.415 0.000 1.082 95 I HN 0.591 nan 8.210 nan 0.000 0.420 96 E N 1.457 121.654 120.200 -0.006 0.000 2.070 96 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 96 E C 1.624 178.215 176.600 -0.015 0.000 1.004 96 E CA 2.020 58.522 56.400 0.171 0.000 0.805 96 E CB 0.113 29.944 29.700 0.219 0.000 0.744 96 E HN 0.354 nan 8.360 nan 0.000 0.451 97 V N -0.630 119.133 119.914 -0.252 0.000 3.252 97 V HA 0.148 4.267 4.120 -0.001 0.000 0.350 97 V C 0.195 176.202 176.094 -0.144 0.000 1.329 97 V CA -0.095 62.070 62.300 -0.225 0.000 1.258 97 V CB -0.057 31.539 31.823 -0.379 0.000 1.208 97 V HN 0.072 nan 8.190 nan 0.000 0.462 98 D N 3.365 123.684 120.400 -0.135 0.000 2.342 98 D HA 0.167 4.807 4.640 -0.001 0.000 0.260 98 D C -0.876 175.372 176.300 -0.087 0.000 1.278 98 D CA -1.275 52.654 54.000 -0.119 0.000 0.910 98 D CB 2.001 42.710 40.800 -0.151 0.000 1.079 98 D HN 0.302 nan 8.370 nan 0.000 0.496 99 P HA -0.154 nan 4.420 nan 0.000 0.219 99 P C 1.355 178.630 177.300 -0.042 0.000 1.146 99 P CA 0.497 63.572 63.100 -0.043 0.000 0.808 99 P CB 0.547 32.228 31.700 -0.031 0.000 0.779 100 V N -0.796 119.089 119.914 -0.049 0.000 2.403 100 V HA 0.038 4.158 4.120 -0.001 0.000 0.239 100 V C 1.045 177.110 176.094 -0.047 0.000 1.041 100 V CA 0.472 62.748 62.300 -0.041 0.000 1.051 100 V CB -0.909 30.893 31.823 -0.036 0.000 0.704 100 V HN -0.159 nan 8.190 nan 0.000 0.472 101 L N 2.589 123.776 121.223 -0.060 0.000 2.543 101 L HA 0.181 4.520 4.340 -0.001 0.000 0.285 101 L C 0.952 177.779 176.870 -0.071 0.000 1.236 101 L CA 1.500 56.304 54.840 -0.060 0.000 0.871 101 L CB 0.007 42.018 42.059 -0.080 0.000 1.121 101 L HN 0.654 nan 8.230 nan 0.000 0.501 102 T N -0.524 113.997 114.554 -0.056 0.000 2.849 102 T HA 0.242 4.591 4.350 -0.001 0.000 0.284 102 T C 1.231 175.872 174.700 -0.098 0.000 1.004 102 T CA -0.245 61.815 62.100 -0.066 0.000 1.021 102 T CB 1.108 69.950 68.868 -0.045 0.000 1.013 102 T HN 0.388 nan 8.240 nan 0.000 0.527 103 V N 1.355 121.189 119.914 -0.132 0.000 2.282 103 V HA -0.213 3.907 4.120 -0.001 0.000 0.249 103 V C 2.468 178.550 176.094 -0.020 0.000 1.057 103 V CA 2.573 64.734 62.300 -0.232 0.000 1.032 103 V CB -1.068 30.641 31.823 -0.190 0.000 0.645 103 V HN 0.984 nan 8.190 nan 0.000 0.447 104 E N 0.452 120.680 120.200 0.046 0.000 2.097 104 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 104 E C 1.925 178.592 176.600 0.113 0.000 1.000 104 E CA 1.762 58.178 56.400 0.027 0.000 0.804 104 E CB -0.378 29.249 29.700 -0.121 0.000 0.740 104 E HN 0.772 nan 8.360 nan 0.000 0.454 105 E N 0.069 120.316 120.200 0.078 0.000 2.357 105 E HA -0.039 4.311 4.350 -0.001 0.000 0.194 105 E C 0.683 177.443 176.600 0.267 0.000 1.177 105 E CA 0.238 56.722 56.400 0.140 0.000 0.998 105 E CB 0.072 29.821 29.700 0.081 0.000 1.106 105 E HN 0.186 nan 8.360 nan 0.000 0.470 106 K N -1.281 119.304 120.400 0.308 0.000 2.511 106 K HA 0.110 4.430 4.320 -0.001 0.000 0.206 106 K C 1.044 177.981 176.600 0.562 0.000 1.333 106 K CA -0.229 56.294 56.287 0.394 0.000 0.957 106 K CB 0.181 32.681 32.500 0.000 0.000 1.172 106 K HN -0.038 nan 8.250 nan 0.000 0.547 107 F N 3.266 123.352 119.950 0.226 0.000 2.053 107 F HA -0.266 4.261 4.527 -0.001 0.000 0.295 107 F C -0.691 175.176 175.800 0.111 0.000 1.102 107 F CA 1.943 60.051 58.000 0.179 0.000 1.225 107 F CB -1.534 37.578 39.000 0.186 0.000 0.961 107 F HN 0.069 nan 8.300 nan 0.000 0.495 108 P HA -0.218 nan 4.420 nan 0.000 0.216 108 P C 0.515 177.847 177.300 0.052 0.000 1.150 108 P CA 1.463 64.627 63.100 0.106 0.000 0.843 108 P CB -0.365 31.324 31.700 -0.018 0.000 0.787 112 E N 0.633 120.802 120.200 -0.052 0.000 2.051 112 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 112 E C 1.597 178.106 176.600 -0.152 0.000 0.991 112 E CA 2.099 58.449 56.400 -0.084 0.000 0.799 112 E CB -0.190 29.474 29.700 -0.060 0.000 0.748 112 E HN 0.695 nan 8.360 nan 0.000 0.449 113 W N 0.648 121.558 121.300 -0.649 0.000 2.315 113 W HA -0.272 4.388 4.660 -0.000 0.000 0.323 113 W C 1.716 177.968 176.519 -0.444 0.000 1.233 113 W CA 1.606 58.546 57.345 -0.674 0.000 1.267 113 W CB -1.238 27.778 29.460 -0.739 0.000 1.160 113 W HN 0.155 nan 8.180 nan 0.000 0.474 114 Y N 0.715 120.842 120.300 -0.287 0.000 2.060 114 Y HA -0.262 4.288 4.550 -0.001 0.000 0.276 114 Y C 2.909 178.547 175.900 -0.436 0.000 1.127 114 Y CA 3.081 60.829 58.100 -0.587 0.000 1.104 114 Y CB -1.218 36.852 38.460 -0.650 0.000 0.983 114 Y HN -0.218 nan 8.280 nan 0.000 0.483 115 T N 0.158 114.673 114.554 -0.065 0.000 2.792 115 T HA -0.271 4.078 4.350 -0.001 0.000 0.268 115 T C 1.592 176.314 174.700 0.037 0.000 1.059 115 T CA 2.026 64.129 62.100 0.005 0.000 1.136 115 T CB -0.296 68.593 68.868 0.033 0.000 0.846 115 T HN 0.321 nan 8.240 nan 0.000 0.489 116 K N 0.534 120.947 120.400 0.021 0.000 2.284 116 K HA 0.088 4.407 4.320 -0.001 0.000 0.198 116 K C 2.727 179.378 176.600 0.086 0.000 1.048 116 K CA 0.940 57.263 56.287 0.061 0.000 0.987 116 K CB 0.115 32.653 32.500 0.062 0.000 0.800 116 K HN 0.396 nan 8.250 nan 0.000 0.486 117 S N -0.182 115.549 115.700 0.051 0.000 2.439 117 S HA -0.052 4.417 4.470 -0.001 0.000 0.224 117 S C 1.698 176.458 174.600 0.268 0.000 1.029 117 S CA 0.501 58.764 58.200 0.105 0.000 0.946 117 S CB -0.368 62.782 63.200 -0.082 0.000 0.797 117 S HN 0.347 nan 8.310 nan 0.000 0.504 118 H N 1.007 120.170 119.070 0.154 0.000 2.363 118 H HA 0.118 4.674 4.556 -0.000 0.000 0.301 118 H C 2.574 177.998 175.328 0.160 0.000 1.074 118 H CA 0.471 56.604 56.048 0.142 0.000 1.354 118 H CB -0.483 29.259 29.762 -0.032 0.000 1.397 118 H HN 0.566 nan 8.280 nan 0.000 0.516 119 G N 0.978 109.932 108.800 0.257 0.000 2.507 119 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.221 119 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.221 119 G C 1.577 176.561 174.900 0.140 0.000 1.119 119 G CA 0.758 45.963 45.100 0.175 0.000 0.751 119 G HN 0.257 nan 8.290 nan 0.000 0.574 120 L N -0.392 120.918 121.223 0.145 0.000 2.291 120 L HA 0.140 4.479 4.340 -0.001 0.000 0.214 120 L C 2.672 179.605 176.870 0.105 0.000 1.120 120 L CA 0.207 55.115 54.840 0.114 0.000 0.799 120 L CB -0.122 42.007 42.059 0.116 0.000 0.925 120 L HN 0.217 nan 8.230 nan 0.000 0.446 121 L N -0.840 120.460 121.223 0.128 0.000 2.249 121 L HA -0.059 4.281 4.340 -0.001 0.000 0.207 121 L C 2.248 179.153 176.870 0.059 0.000 1.090 121 L CA 0.694 55.583 54.840 0.082 0.000 0.802 121 L CB -0.133 41.966 42.059 0.067 0.000 0.947 121 L HN 0.178 nan 8.230 nan 0.000 0.453 122 I N -0.220 120.404 120.570 0.091 0.000 2.756 122 I HA -0.204 3.966 4.170 -0.001 0.000 0.262 122 I C 2.032 178.175 176.117 0.043 0.000 1.225 122 I CA 1.099 62.430 61.300 0.052 0.000 1.472 122 I CB -0.141 37.913 38.000 0.090 0.000 1.094 122 I HN 0.312 nan 8.210 nan 0.000 0.454 123 E N 0.198 120.432 120.200 0.056 0.000 2.190 123 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 123 E C 1.836 178.458 176.600 0.037 0.000 0.978 123 E CA 0.290 56.718 56.400 0.046 0.000 0.839 123 E CB 0.122 29.853 29.700 0.053 0.000 0.787 123 E HN 0.359 nan 8.360 nan 0.000 0.473 124 Q N 0.070 119.893 119.800 0.038 0.000 2.541 124 Q HA -0.007 4.333 4.340 -0.001 0.000 0.215 124 Q C 0.554 176.569 176.000 0.024 0.000 0.977 124 Q CA 0.792 56.614 55.803 0.030 0.000 0.934 124 Q CB 0.063 28.820 28.738 0.032 0.000 0.988 124 Q HN 0.340 nan 8.270 nan 0.000 0.521 125 G N 2.028 110.842 108.800 0.022 0.000 2.342 125 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.267 125 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.267 125 G C -0.223 174.693 174.900 0.027 0.000 0.922 125 G CA 0.018 45.132 45.100 0.023 0.000 1.342 125 G HN 0.317 nan 8.290 nan 0.000 0.430 126 I N 3.691 124.278 120.570 0.029 0.000 2.339 126 I HA 0.359 4.528 4.170 -0.001 0.000 0.290 126 I C -1.888 174.296 176.117 0.112 0.000 0.994 126 I CA -2.331 58.996 61.300 0.044 0.000 1.191 126 I CB 2.393 40.404 38.000 0.019 0.000 1.343 126 I HN 0.154 nan 8.210 nan 0.000 0.458 127 P HA 0.217 nan 4.420 nan 0.000 0.296 127 P C 0.092 177.418 177.300 0.043 0.000 1.301 127 P CA -0.778 62.385 63.100 0.104 0.000 0.862 127 P CB 2.186 33.895 31.700 0.015 0.000 1.046 128 K N 3.049 123.340 120.400 -0.182 0.000 2.077 128 K HA -0.282 4.037 4.320 -0.001 0.000 0.213 128 K C 1.825 178.319 176.600 -0.176 0.000 1.051 128 K CA 2.382 58.442 56.287 -0.378 0.000 0.929 128 K CB -0.816 31.089 32.500 -0.992 0.000 0.715 128 K HN 0.477 nan 8.250 nan 0.000 0.451 129 A N 1.499 124.219 122.820 -0.167 0.000 1.940 129 A HA -0.236 4.084 4.320 -0.001 0.000 0.221 129 A C 1.794 179.343 177.584 -0.059 0.000 1.190 129 A CA 2.238 54.214 52.037 -0.102 0.000 0.647 129 A CB -0.458 18.492 19.000 -0.084 0.000 0.821 129 A HN 0.320 nan 8.150 nan 0.000 0.457 130 K N -0.212 120.166 120.400 -0.037 0.000 2.418 130 K HA 0.206 4.525 4.320 -0.001 0.000 0.195 130 K C 1.644 178.236 176.600 -0.014 0.000 1.035 130 K CA 0.348 56.624 56.287 -0.019 0.000 1.003 130 K CB -0.478 32.017 32.500 -0.007 0.000 0.793 130 K HN 0.598 nan 8.250 nan 0.000 0.494 131 L N 0.831 122.047 121.223 -0.011 0.000 2.046 131 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 131 L C 2.638 179.497 176.870 -0.018 0.000 1.077 131 L CA 1.361 56.198 54.840 -0.005 0.000 0.747 131 L CB -0.441 41.629 42.059 0.018 0.000 0.896 131 L HN 0.172 nan 8.230 nan 0.000 0.432 132 K N 0.444 120.828 120.400 -0.025 0.000 2.057 132 K HA -0.185 4.135 4.320 -0.001 0.000 0.206 132 K C 1.965 178.552 176.600 -0.022 0.000 1.050 132 K CA 1.337 57.608 56.287 -0.026 0.000 0.935 132 K CB 0.100 32.583 32.500 -0.029 0.000 0.715 132 K HN 0.275 nan 8.250 nan 0.000 0.439 133 E N 0.519 120.706 120.200 -0.021 0.000 2.047 133 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 133 E C 2.038 178.630 176.600 -0.013 0.000 0.987 133 E CA 1.330 57.720 56.400 -0.016 0.000 0.799 133 E CB -0.022 29.669 29.700 -0.016 0.000 0.752 133 E HN 0.294 nan 8.360 nan 0.000 0.449 134 I N 0.456 121.019 120.570 -0.013 0.000 2.163 134 I HA -0.275 3.895 4.170 -0.001 0.000 0.243 134 I C 2.277 178.386 176.117 -0.014 0.000 1.085 134 I CA 0.894 62.188 61.300 -0.011 0.000 1.347 134 I CB -0.192 37.802 38.000 -0.009 0.000 1.044 134 I HN 0.027 nan 8.210 nan 0.000 0.408 135 V N 1.049 120.952 119.914 -0.019 0.000 2.515 135 V HA -0.253 3.866 4.120 -0.001 0.000 0.250 135 V C 2.678 178.759 176.094 -0.021 0.000 1.058 135 V CA 1.647 63.932 62.300 -0.025 0.000 1.064 135 V CB -0.974 30.827 31.823 -0.036 0.000 0.675 135 V HN 0.504 nan 8.190 nan 0.000 0.461 136 A N 1.176 123.985 122.820 -0.018 0.000 2.032 136 A HA -0.252 4.067 4.320 -0.001 0.000 0.221 136 A C 1.722 179.301 177.584 -0.008 0.000 1.165 136 A CA 2.258 54.287 52.037 -0.013 0.000 0.645 136 A CB -0.422 18.572 19.000 -0.011 0.000 0.807 136 A HN 0.792 nan 8.150 nan 0.000 0.453 137 D N -1.922 118.474 120.400 -0.007 0.000 2.520 137 D HA 0.113 4.753 4.640 -0.001 0.000 0.223 137 D C 0.824 177.123 176.300 -0.001 0.000 1.186 137 D CA 0.489 54.488 54.000 -0.002 0.000 0.821 137 D CB -0.794 40.006 40.800 0.000 0.000 1.072 137 D HN 0.348 nan 8.370 nan 0.000 0.518 138 S N -0.286 115.411 115.700 -0.006 0.000 2.680 138 S HA 0.008 4.477 4.470 -0.001 0.000 0.249 138 S C 0.520 175.119 174.600 -0.002 0.000 1.358 138 S CA -0.003 58.194 58.200 -0.006 0.000 0.963 138 S CB 0.449 63.643 63.200 -0.011 0.000 0.984 138 S HN 0.084 nan 8.310 nan 0.000 0.584 139 D N -0.171 120.227 120.400 -0.003 0.000 2.538 139 D HA 0.286 4.926 4.640 -0.001 0.000 0.231 139 D C 0.304 176.594 176.300 -0.017 0.000 1.229 139 D CA -0.172 53.832 54.000 0.005 0.000 0.828 139 D CB 0.723 41.533 40.800 0.017 0.000 1.035 139 D HN 0.285 nan 8.370 nan 0.000 0.495 143 K N 1.537 121.862 120.400 -0.124 0.000 2.518 143 K HA -0.025 4.294 4.320 -0.001 0.000 0.276 143 K C 0.191 176.817 176.600 0.043 0.000 0.974 143 K CA 0.220 56.451 56.287 -0.093 0.000 0.986 143 K CB 0.522 32.908 32.500 -0.189 0.000 0.901 143 K HN 0.543 nan 8.250 nan 0.000 0.497 144 E N 0.674 120.891 120.200 0.029 0.000 2.652 144 E HA -0.144 4.206 4.350 -0.001 0.000 0.255 144 E C 0.648 177.289 176.600 0.067 0.000 0.952 144 E CA 0.976 57.411 56.400 0.059 0.000 0.947 144 E CB -0.026 29.702 29.700 0.046 0.000 0.912 144 E HN 0.752 nan 8.360 nan 0.000 0.489 145 G N 3.783 112.618 108.800 0.057 0.000 2.157 145 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.239 145 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.239 145 G C 0.354 175.328 174.900 0.124 0.000 0.982 145 G CA 0.406 45.540 45.100 0.057 0.000 0.650 145 G HN 0.821 nan 8.290 nan 0.000 0.527 146 Y N 0.601 120.982 120.300 0.135 0.000 2.465 146 Y HA 0.178 4.728 4.550 -0.001 0.000 0.289 146 Y C 1.901 178.044 175.900 0.405 0.000 1.150 146 Y CA 1.742 59.999 58.100 0.263 0.000 1.293 146 Y CB -0.261 38.337 38.460 0.230 0.000 0.977 146 Y HN 0.333 nan 8.280 nan 0.000 0.556 147 E N 0.608 120.704 120.200 -0.174 0.000 2.060 147 E HA -0.113 4.237 4.350 -0.001 0.000 0.189 147 E C 2.074 178.759 176.600 0.143 0.000 0.974 147 E CA 0.938 57.281 56.400 -0.094 0.000 0.808 147 E CB -0.436 29.084 29.700 -0.301 0.000 0.768 147 E HN 0.431 nan 8.360 nan 0.000 0.453 148 N N -0.403 118.367 118.700 0.116 0.000 2.166 148 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 148 N C 1.667 177.299 175.510 0.204 0.000 1.019 148 N CA 0.775 53.909 53.050 0.139 0.000 0.856 148 N CB -0.200 38.355 38.487 0.113 0.000 0.993 148 N HN 0.139 nan 8.380 nan 0.000 0.426 149 F N 0.921 120.922 119.950 0.086 0.000 2.000 149 F HA -0.133 4.394 4.527 -0.001 0.000 0.295 149 F C 1.995 177.828 175.800 0.056 0.000 1.159 149 F CA 1.518 59.529 58.000 0.017 0.000 1.171 149 F CB -0.922 38.025 39.000 -0.088 0.000 0.971 149 F HN -0.111 nan 8.300 nan 0.000 0.479 150 F N 0.866 121.018 119.950 0.337 0.000 2.202 150 F HA -0.081 4.446 4.527 -0.000 0.000 0.301 150 F C 2.618 178.546 175.800 0.213 0.000 1.082 150 F CA 1.468 59.624 58.000 0.261 0.000 1.313 150 F CB -1.387 37.876 39.000 0.439 0.000 1.024 150 F HN 0.147 nan 8.300 nan 0.000 0.495 151 G N -0.597 108.416 108.800 0.355 0.000 2.403 151 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.216 151 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.216 151 G C 1.855 176.815 174.900 0.100 0.000 1.154 151 G CA 0.336 45.549 45.100 0.189 0.000 0.784 151 G HN 0.092 nan 8.290 nan 0.000 0.538 152 K N 0.289 120.745 120.400 0.094 0.000 2.103 152 K HA 0.160 4.480 4.320 -0.001 0.000 0.204 152 K C 2.490 179.169 176.600 0.132 0.000 1.052 152 K CA 0.335 56.692 56.287 0.117 0.000 0.945 152 K CB -0.471 32.065 32.500 0.060 0.000 0.722 152 K HN 0.333 nan 8.250 nan 0.000 0.443 153 L N 0.813 122.035 121.223 -0.001 0.000 2.027 153 L HA -0.207 4.133 4.340 -0.001 0.000 0.206 153 L C 2.748 179.663 176.870 0.074 0.000 1.074 153 L CA 1.275 56.106 54.840 -0.014 0.000 0.745 153 L CB -0.465 41.487 42.059 -0.178 0.000 0.898 153 L HN 0.129 nan 8.230 nan 0.000 0.433 154 Q N 0.255 120.098 119.800 0.073 0.000 2.170 154 Q HA -0.273 4.067 4.340 -0.001 0.000 0.203 154 Q C 2.132 178.113 176.000 -0.031 0.000 0.976 154 Q CA 1.728 57.537 55.803 0.011 0.000 0.858 154 Q CB -0.231 28.392 28.738 -0.192 0.000 0.907 154 Q HN 0.441 nan 8.270 nan 0.000 0.433 155 Q N -0.826 118.959 119.800 -0.026 0.000 2.061 155 Q HA -0.206 4.133 4.340 -0.001 0.000 0.204 155 Q C 0.401 176.248 176.000 -0.255 0.000 0.984 155 Q CA 1.785 57.511 55.803 -0.129 0.000 0.846 155 Q CB -0.027 28.657 28.738 -0.091 0.000 0.902 155 Q HN 0.651 nan 8.270 nan 0.000 0.421 156 H N -1.364 117.699 119.070 -0.012 0.000 2.503 156 H HA 0.324 4.880 4.556 -0.000 0.000 0.296 156 H C 0.303 175.634 175.328 0.005 0.000 1.097 156 H CA 0.326 56.372 56.048 -0.004 0.000 1.055 156 H CB 0.536 30.296 29.762 -0.004 0.000 1.580 156 H HN 0.461 nan 8.280 nan 0.000 0.546 157 G N 1.597 110.440 108.800 0.072 0.000 2.441 157 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.298 157 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.298 157 G C -0.098 174.855 174.900 0.088 0.000 0.949 157 G CA -0.006 45.135 45.100 0.068 0.000 1.072 157 G HN 0.314 nan 8.290 nan 0.000 0.512 158 I N 0.927 121.555 120.570 0.097 0.000 2.294 158 I HA 0.190 4.360 4.170 -0.001 0.000 0.295 158 I C -1.738 174.449 176.117 0.118 0.000 1.098 158 I CA -3.256 58.096 61.300 0.087 0.000 1.277 158 I CB 0.276 38.305 38.000 0.048 0.000 1.434 158 I HN -0.076 nan 8.210 nan 0.000 0.498 159 P HA -0.041 nan 4.420 nan 0.000 0.259 159 P C -0.465 176.997 177.300 0.271 0.000 1.163 159 P CA 0.416 63.645 63.100 0.215 0.000 0.760 159 P CB 0.456 32.270 31.700 0.190 0.000 0.762 160 V N 5.601 125.704 119.914 0.316 0.000 2.407 160 V HA 0.338 4.457 4.120 -0.001 0.000 0.291 160 V C -0.508 175.827 176.094 0.402 0.000 1.018 160 V CA -0.388 62.115 62.300 0.338 0.000 0.842 160 V CB 1.145 33.146 31.823 0.296 0.000 0.996 160 V HN 0.361 nan 8.190 nan 0.000 0.426 161 F N 6.472 126.579 119.950 0.262 0.000 2.293 161 F HA 0.589 5.115 4.527 -0.001 0.000 0.370 161 F C 0.057 175.993 175.800 0.227 0.000 1.090 161 F CA -0.622 57.474 58.000 0.159 0.000 1.133 161 F CB 0.573 39.692 39.000 0.197 0.000 1.360 161 F HN 0.356 nan 8.300 nan 0.000 0.489 162 I N 6.696 127.241 120.570 -0.043 0.000 2.337 162 I HA 0.088 4.258 4.170 -0.001 0.000 0.291 162 I C -0.827 175.208 176.117 -0.137 0.000 1.046 162 I CA -0.280 61.048 61.300 0.047 0.000 1.324 162 I CB 0.539 38.592 38.000 0.088 0.000 1.409 162 I HN 0.424 nan 8.210 nan 0.000 0.494 163 F N 7.556 127.430 119.950 -0.127 0.000 2.359 163 F HA 0.442 4.968 4.527 -0.001 0.000 0.369 163 F C -0.187 175.612 175.800 -0.001 0.000 1.084 163 F CA -1.036 56.896 58.000 -0.113 0.000 1.096 163 F CB 1.031 40.132 39.000 0.168 0.000 1.335 163 F HN 0.304 nan 8.300 nan 0.000 0.457 164 S N 3.501 119.295 115.700 0.156 0.000 2.503 164 S HA 0.748 5.218 4.470 -0.001 0.000 0.301 164 S C 0.467 175.036 174.600 -0.052 0.000 1.087 164 S CA -0.069 58.132 58.200 0.001 0.000 1.042 164 S CB 1.602 64.822 63.200 0.032 0.000 1.043 164 S HN 0.750 nan 8.310 nan 0.000 0.489 165 A N 3.571 126.324 122.820 -0.113 0.000 2.302 165 A HA 0.494 4.814 4.320 -0.001 0.000 0.219 165 A C 1.010 178.579 177.584 -0.025 0.000 1.243 165 A CA 0.322 52.276 52.037 -0.138 0.000 0.856 165 A CB -0.894 18.000 19.000 -0.177 0.000 0.893 165 A HN 0.891 nan 8.150 nan 0.000 0.491 166 G N -0.515 108.280 108.800 -0.008 0.000 2.630 166 G HA2 0.505 4.465 3.960 -0.001 0.000 0.223 166 G HA3 0.505 4.465 3.960 -0.001 0.000 0.223 166 G C -0.196 174.681 174.900 -0.037 0.000 1.434 166 G CA -0.748 44.374 45.100 0.036 0.000 1.057 166 G HN 0.217 nan 8.290 nan 0.000 0.570 167 I N 1.307 121.828 120.570 -0.081 0.000 2.307 167 I HA 0.230 4.399 4.170 -0.001 0.000 0.289 167 I C 1.702 177.581 176.117 -0.396 0.000 1.021 167 I CA -0.362 60.842 61.300 -0.160 0.000 1.224 167 I CB 1.544 39.485 38.000 -0.098 0.000 1.376 167 I HN 0.615 nan 8.210 nan 0.000 0.470 168 G N 4.366 112.715 108.800 -0.753 0.000 2.469 168 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.219 168 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.219 168 G C 0.917 175.288 174.900 -0.882 0.000 1.150 168 G CA 0.992 45.249 45.100 -1.405 0.000 0.763 168 G HN 0.656 nan 8.290 nan 0.000 0.561 169 D N 0.013 120.091 120.400 -0.538 0.000 2.144 169 D HA -0.062 4.578 4.640 -0.001 0.000 0.199 169 D C 2.582 178.797 176.300 -0.141 0.000 0.984 169 D CA 0.790 54.717 54.000 -0.122 0.000 0.834 169 D CB -0.240 40.581 40.800 0.035 0.000 0.955 169 D HN 0.258 nan 8.370 nan 0.000 0.465 170 V N 0.744 120.540 119.914 -0.196 0.000 2.379 170 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 170 V C 2.321 178.264 176.094 -0.252 0.000 1.044 170 V CA 0.991 63.191 62.300 -0.167 0.000 1.036 170 V CB -0.473 31.268 31.823 -0.136 0.000 0.664 170 V HN 0.241 nan 8.190 nan 0.000 0.453 171 L N -0.096 120.887 121.223 -0.401 0.000 2.046 171 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 171 L C 2.568 179.093 176.870 -0.576 0.000 1.077 171 L CA 1.844 56.278 54.840 -0.677 0.000 0.747 171 L CB -0.263 41.279 42.059 -0.862 0.000 0.896 171 L HN 0.392 nan 8.230 nan 0.000 0.432 172 E N -0.661 119.300 120.200 -0.399 0.000 2.208 172 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 172 E C 1.834 178.341 176.600 -0.154 0.000 0.988 172 E CA 0.935 57.152 56.400 -0.305 0.000 0.828 172 E CB 0.170 29.880 29.700 0.016 0.000 0.763 172 E HN 0.431 nan 8.360 nan 0.000 0.478 173 E N 0.431 120.551 120.200 -0.132 0.000 2.170 173 E HA -0.079 4.271 4.350 -0.001 0.000 0.191 173 E C 1.896 178.434 176.600 -0.104 0.000 0.981 173 E CA 0.431 56.785 56.400 -0.076 0.000 0.830 173 E CB 0.113 29.779 29.700 -0.057 0.000 0.775 173 E HN -0.022 nan 8.360 nan 0.000 0.470 174 V N 1.939 121.760 119.914 -0.154 0.000 2.237 174 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 174 V C 2.497 178.490 176.094 -0.169 0.000 1.046 174 V CA 2.057 64.278 62.300 -0.132 0.000 1.007 174 V CB -0.798 30.974 31.823 -0.085 0.000 0.638 174 V HN 0.512 nan 8.190 nan 0.000 0.445 175 I N -0.686 119.732 120.570 -0.253 0.000 2.493 175 I HA -0.200 3.970 4.170 -0.001 0.000 0.254 175 I C 2.575 178.565 176.117 -0.212 0.000 1.160 175 I CA 1.882 62.994 61.300 -0.313 0.000 1.445 175 I CB -0.647 37.061 38.000 -0.487 0.000 1.086 175 I HN 0.184 nan 8.210 nan 0.000 0.433 176 R N 1.341 121.781 120.500 -0.100 0.000 2.075 176 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 176 R C 2.226 178.505 176.300 -0.034 0.000 1.126 176 R CA 1.688 57.794 56.100 0.010 0.000 0.963 176 R CB -0.226 30.118 30.300 0.073 0.000 0.858 176 R HN 0.524 nan 8.270 nan 0.000 0.435 177 Q N -0.685 119.081 119.800 -0.057 0.000 2.297 177 Q HA 0.013 4.352 4.340 -0.001 0.000 0.204 177 Q C 1.550 177.525 176.000 -0.042 0.000 0.962 177 Q CA 1.055 56.834 55.803 -0.042 0.000 0.879 177 Q CB 0.303 29.014 28.738 -0.045 0.000 0.947 177 Q HN 0.415 nan 8.270 nan 0.000 0.462 178 A N -0.053 122.707 122.820 -0.100 0.000 2.251 178 A HA 0.297 4.616 4.320 -0.001 0.000 0.209 178 A C 1.391 179.008 177.584 0.055 0.000 1.187 178 A CA 0.604 52.584 52.037 -0.094 0.000 0.823 178 A CB -0.280 18.457 19.000 -0.438 0.000 0.846 178 A HN 0.396 nan 8.150 nan 0.000 0.486 179 G N -0.877 107.919 108.800 -0.006 0.000 2.225 179 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.267 179 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.267 179 G C 0.797 175.652 174.900 -0.075 0.000 1.024 179 G CA 1.065 46.173 45.100 0.014 0.000 0.784 179 G HN 1.574 nan 8.290 nan 0.000 0.507 180 V N -4.292 115.451 119.914 -0.285 0.000 3.477 180 V HA 0.419 4.539 4.120 -0.001 0.000 0.297 180 V C 1.174 176.712 176.094 -0.927 0.000 1.433 180 V CA 0.024 61.922 62.300 -0.671 0.000 1.052 180 V CB -0.103 31.357 31.823 -0.606 0.000 0.895 180 V HN 0.429 nan 8.190 nan 0.000 0.438 181 Y N 4.744 124.653 120.300 -0.650 0.000 2.758 181 Y HA 0.278 4.828 4.550 -0.000 0.000 0.351 181 Y C 0.772 176.513 175.900 -0.265 0.000 1.214 181 Y CA -1.061 56.803 58.100 -0.393 0.000 1.983 181 Y CB -1.748 36.569 38.460 -0.237 0.000 2.062 181 Y HN 0.440 nan 8.280 nan 0.000 0.416 182 H N 0.105 119.281 119.070 0.178 0.000 2.581 182 H HA 0.058 4.614 4.556 -0.001 0.000 0.369 182 H C 1.576 176.934 175.328 0.051 0.000 1.351 182 H CA 0.506 56.605 56.048 0.086 0.000 1.434 182 H CB 0.586 30.426 29.762 0.129 0.000 1.558 182 H HN 0.405 nan 8.280 nan 0.000 0.608 183 S N 0.748 116.541 115.700 0.154 0.000 2.419 183 S HA -0.226 4.244 4.470 -0.001 0.000 0.235 183 S C 1.392 176.071 174.600 0.131 0.000 1.019 183 S CA 1.225 59.469 58.200 0.074 0.000 0.982 183 S CB -0.332 62.896 63.200 0.047 0.000 0.789 183 S HN 0.766 nan 8.310 nan 0.000 0.490 184 N N 1.703 120.517 118.700 0.191 0.000 2.550 184 N HA -0.031 4.709 4.740 -0.001 0.000 0.186 184 N C 0.043 175.712 175.510 0.264 0.000 1.110 184 N CA 0.332 53.505 53.050 0.206 0.000 0.912 184 N CB -0.556 38.046 38.487 0.193 0.000 0.968 184 N HN 0.387 nan 8.380 nan 0.000 0.448 185 V N 1.344 121.443 119.914 0.308 0.000 2.406 185 V HA 0.215 4.335 4.120 -0.001 0.000 0.272 185 V C 0.252 176.529 176.094 0.306 0.000 1.043 185 V CA -0.697 61.818 62.300 0.359 0.000 0.915 185 V CB 1.202 33.307 31.823 0.471 0.000 0.988 185 V HN 0.106 nan 8.190 nan 0.000 0.466 186 K N 4.446 124.964 120.400 0.196 0.000 2.274 186 K HA 0.563 4.883 4.320 -0.001 0.000 0.262 186 K C -1.267 175.269 176.600 -0.106 0.000 0.961 186 K CA -0.507 55.807 56.287 0.045 0.000 0.833 186 K CB 1.818 34.275 32.500 -0.072 0.000 1.102 186 K HN 0.424 nan 8.250 nan 0.000 0.436 187 V N 4.228 124.103 119.914 -0.065 0.000 2.398 187 V HA 0.442 4.561 4.120 -0.001 0.000 0.286 187 V C -0.407 175.622 176.094 -0.108 0.000 1.026 187 V CA -0.921 61.316 62.300 -0.106 0.000 0.868 187 V CB 1.845 33.676 31.823 0.014 0.000 0.982 187 V HN 0.431 nan 8.190 nan 0.000 0.443 188 V N 4.354 124.130 119.914 -0.230 0.000 2.409 188 V HA 0.709 4.829 4.120 -0.001 0.000 0.290 188 V C -0.083 176.068 176.094 0.095 0.000 1.017 188 V CA 0.172 62.405 62.300 -0.112 0.000 0.841 188 V CB 1.620 33.177 31.823 -0.444 0.000 1.003 188 V HN 0.969 nan 8.190 nan 0.000 0.426 189 S N 4.005 119.861 115.700 0.260 0.000 2.843 189 S HA 0.487 4.957 4.470 -0.001 0.000 0.301 189 S C -1.223 173.442 174.600 0.109 0.000 1.206 189 S CA -0.770 57.470 58.200 0.066 0.000 0.875 189 S CB 1.744 64.802 63.200 -0.237 0.000 1.248 189 S HN 0.626 nan 8.310 nan 0.000 0.555 190 N N 1.706 120.381 118.700 -0.042 0.000 2.482 190 N HA 0.354 5.094 4.740 -0.001 0.000 0.242 190 N C -1.095 174.463 175.510 0.079 0.000 1.100 190 N CA 0.197 53.288 53.050 0.067 0.000 0.946 190 N CB -0.255 38.211 38.487 -0.034 0.000 1.227 190 N HN 0.322 nan 8.380 nan 0.000 0.508 194 F N 1.265 121.140 119.950 -0.124 0.000 2.579 194 F HA 0.158 4.684 4.527 -0.000 0.000 0.311 194 F C 1.851 177.610 175.800 -0.069 0.000 1.272 194 F CA 0.507 58.444 58.000 -0.105 0.000 1.335 194 F CB 0.390 39.337 39.000 -0.089 0.000 1.191 194 F HN 0.305 nan 8.300 nan 0.000 0.575 195 D N -0.665 119.852 120.400 0.195 0.000 2.570 195 D HA 0.149 4.789 4.640 -0.001 0.000 0.266 195 D C 0.725 177.062 176.300 0.061 0.000 1.182 195 D CA -0.274 53.779 54.000 0.088 0.000 1.088 195 D CB 0.016 40.852 40.800 0.060 0.000 1.186 195 D HN 0.316 nan 8.370 nan 0.000 0.618 196 E N -0.355 119.863 120.200 0.031 0.000 2.112 196 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 196 E C 1.089 177.686 176.600 -0.005 0.000 0.979 196 E CA 0.664 57.069 56.400 0.010 0.000 0.814 196 E CB -0.452 29.251 29.700 0.006 0.000 0.762 196 E HN 0.435 nan 8.360 nan 0.000 0.460 197 N N 0.494 119.194 118.700 0.000 0.000 2.421 197 N HA 0.031 4.770 4.740 -0.001 0.000 0.201 197 N C 0.606 176.094 175.510 -0.037 0.000 1.198 197 N CA 0.780 53.821 53.050 -0.015 0.000 0.838 197 N CB 0.690 39.174 38.487 -0.005 0.000 1.011 197 N HN 0.266 nan 8.380 nan 0.000 0.463 198 G N 0.070 108.837 108.800 -0.054 0.000 2.160 198 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.251 198 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.251 198 G C 0.006 174.850 174.900 -0.095 0.000 1.008 198 G CA 0.257 45.257 45.100 -0.167 0.000 0.724 198 G HN 0.201 nan 8.290 nan 0.000 0.514 199 V N 0.776 120.751 119.914 0.101 0.000 2.612 199 V HA 0.685 4.805 4.120 -0.001 0.000 0.301 199 V C 0.903 177.217 176.094 0.368 0.000 1.046 199 V CA -0.909 61.514 62.300 0.204 0.000 0.946 199 V CB 1.746 33.621 31.823 0.088 0.000 1.003 199 V HN 0.485 nan 8.190 nan 0.000 0.459 200 L N 4.044 125.424 121.223 0.262 0.000 2.483 200 L HA 0.201 4.540 4.340 -0.001 0.000 0.276 200 L C 0.965 177.764 176.870 -0.120 0.000 1.213 200 L CA 0.987 55.726 54.840 -0.167 0.000 0.843 200 L CB 0.185 42.046 42.059 -0.330 0.000 1.107 200 L HN 0.915 nan 8.230 nan 0.000 0.487 201 K N 2.054 122.329 120.400 -0.208 0.000 2.589 201 K HA 0.516 4.836 4.320 -0.001 0.000 0.218 201 K C 0.123 176.658 176.600 -0.109 0.000 1.468 201 K CA 0.203 56.429 56.287 -0.100 0.000 1.002 201 K CB 0.515 32.993 32.500 -0.037 0.000 1.200 201 K HN 0.784 nan 8.250 nan 0.000 0.614 202 G N 0.268 108.924 108.800 -0.239 0.000 2.325 202 G HA2 0.393 4.353 3.960 -0.001 0.000 0.295 202 G HA3 0.393 4.353 3.960 -0.001 0.000 0.295 202 G C -2.073 172.613 174.900 -0.356 0.000 1.274 202 G CA -0.926 44.096 45.100 -0.130 0.000 0.857 202 G HN -0.004 nan 8.290 nan 0.000 0.499 203 F N 0.518 120.416 119.950 -0.087 0.000 2.577 203 F HA 0.623 5.150 4.527 -0.000 0.000 0.318 203 F C 0.506 176.292 175.800 -0.023 0.000 1.065 203 F CA -0.740 57.207 58.000 -0.088 0.000 0.929 203 F CB 2.545 41.496 39.000 -0.082 0.000 1.237 203 F HN 0.210 nan 8.300 nan 0.000 0.468 204 K N 1.352 121.856 120.400 0.174 0.000 2.174 204 K HA 0.572 4.891 4.320 -0.001 0.000 0.275 204 K C 0.554 177.232 176.600 0.131 0.000 1.015 204 K CA 0.018 56.378 56.287 0.121 0.000 0.933 204 K CB 0.943 33.499 32.500 0.094 0.000 1.025 204 K HN 0.864 nan 8.250 nan 0.000 0.463 205 G N 2.166 111.020 108.800 0.089 0.000 2.591 205 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.278 205 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.278 205 G C -0.616 174.329 174.900 0.075 0.000 1.293 205 G CA -0.418 44.727 45.100 0.075 0.000 0.930 205 G HN 0.698 nan 8.290 nan 0.000 0.562 206 E N -0.223 120.013 120.200 0.060 0.000 2.392 206 E HA 0.253 4.602 4.350 -0.001 0.000 0.264 206 E C 0.488 177.097 176.600 0.015 0.000 1.024 206 E CA -0.454 55.975 56.400 0.049 0.000 0.903 206 E CB 1.026 30.756 29.700 0.050 0.000 0.963 206 E HN 0.613 nan 8.360 nan 0.000 0.432 207 L N 5.029 126.245 121.223 -0.011 0.000 2.515 207 L HA 0.158 4.498 4.340 -0.001 0.000 0.281 207 L C -0.601 176.121 176.870 -0.245 0.000 1.131 207 L CA 0.507 55.277 54.840 -0.117 0.000 0.905 207 L CB -0.271 41.726 42.059 -0.104 0.000 1.246 207 L HN 0.371 nan 8.230 nan 0.000 0.463 208 I N 6.233 126.639 120.570 -0.274 0.000 2.471 208 I HA 0.219 4.389 4.170 -0.001 0.000 0.286 208 I C 0.138 175.905 176.117 -0.583 0.000 1.079 208 I CA -0.111 60.980 61.300 -0.350 0.000 1.398 208 I CB 0.071 38.022 38.000 -0.082 0.000 1.403 208 I HN 0.802 nan 8.210 nan 0.000 0.530 209 H N 2.900 121.712 119.070 -0.431 0.000 2.906 209 H HA 0.271 4.827 4.556 -0.001 0.000 0.337 209 H C 0.357 175.445 175.328 -0.401 0.000 1.257 209 H CA -0.987 54.749 56.048 -0.521 0.000 1.192 209 H CB 0.756 30.221 29.762 -0.496 0.000 1.912 209 H HN 0.116 nan 8.280 nan 0.000 0.573 210 V N -0.205 119.552 119.914 -0.262 0.000 2.982 210 V HA -0.162 3.958 4.120 -0.001 0.000 0.265 210 V C 0.086 175.926 176.094 -0.423 0.000 1.122 210 V CA 1.892 63.913 62.300 -0.465 0.000 1.143 210 V CB -1.048 30.350 31.823 -0.707 0.000 0.726 210 V HN 0.650 nan 8.190 nan 0.000 0.507 211 F N 0.161 120.136 119.950 0.041 0.000 2.746 211 F HA 0.316 4.843 4.527 -0.000 0.000 0.313 211 F C 1.676 177.343 175.800 -0.223 0.000 1.095 211 F CA 0.094 58.023 58.000 -0.117 0.000 1.224 211 F CB -0.473 38.365 39.000 -0.270 0.000 1.060 211 F HN 0.379 nan 8.300 nan 0.000 0.584 212 N N 0.569 119.149 118.700 -0.200 0.000 2.276 212 N HA -0.047 4.693 4.740 -0.001 0.000 0.212 212 N C 1.002 176.586 175.510 0.123 0.000 1.127 212 N CA 0.213 53.259 53.050 -0.007 0.000 0.834 212 N CB -0.057 38.308 38.487 -0.202 0.000 1.014 212 N HN 0.014 nan 8.380 nan 0.000 0.491 213 K N 0.505 120.946 120.400 0.068 0.000 2.228 213 K HA -0.237 4.083 4.320 -0.001 0.000 0.205 213 K C 1.412 178.210 176.600 0.331 0.000 1.045 213 K CA 1.170 57.538 56.287 0.135 0.000 0.931 213 K CB -0.596 31.882 32.500 -0.035 0.000 0.727 213 K HN 0.542 nan 8.250 nan 0.000 0.458 214 H N 1.794 120.999 119.070 0.226 0.000 2.321 214 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 214 H C 1.305 176.755 175.328 0.202 0.000 1.087 214 H CA 2.077 58.245 56.048 0.200 0.000 1.319 214 H CB 0.138 30.010 29.762 0.184 0.000 1.379 214 H HN 0.159 nan 8.280 nan 0.000 0.501 215 D N -0.591 119.933 120.400 0.206 0.000 2.117 215 D HA -0.075 4.565 4.640 -0.001 0.000 0.198 215 D C 2.392 178.756 176.300 0.106 0.000 0.982 215 D CA 1.307 55.385 54.000 0.129 0.000 0.828 215 D CB -0.911 40.027 40.800 0.229 0.000 0.967 215 D HN 0.591 nan 8.370 nan 0.000 0.464 216 G N 0.954 109.888 108.800 0.223 0.000 2.402 216 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.216 216 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.216 216 G C 1.745 176.668 174.900 0.038 0.000 1.162 216 G CA 1.154 46.395 45.100 0.236 0.000 0.777 216 G HN 0.392 nan 8.290 nan 0.000 0.539 217 A N 0.481 123.385 122.820 0.141 0.000 1.902 217 A HA 0.053 4.373 4.320 -0.001 0.000 0.217 217 A C 2.334 179.920 177.584 0.002 0.000 1.181 217 A CA 1.432 53.495 52.037 0.043 0.000 0.623 217 A CB -0.448 18.630 19.000 0.131 0.000 0.818 217 A HN 0.288 nan 8.150 nan 0.000 0.443 218 L N -0.111 121.076 121.223 -0.060 0.000 2.131 218 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 218 L C 1.988 178.862 176.870 0.007 0.000 1.092 218 L CA 1.777 56.581 54.840 -0.060 0.000 0.759 218 L CB -0.473 41.508 42.059 -0.130 0.000 0.903 218 L HN 0.333 nan 8.230 nan 0.000 0.435 219 K N -0.445 119.962 120.400 0.013 0.000 2.611 219 K HA 0.024 4.344 4.320 -0.001 0.000 0.193 219 K C 0.687 177.309 176.600 0.036 0.000 1.026 219 K CA 0.176 56.478 56.287 0.024 0.000 1.063 219 K CB -0.108 32.406 32.500 0.022 0.000 0.839 219 K HN 0.357 nan 8.250 nan 0.000 0.505 220 N N -0.344 118.400 118.700 0.074 0.000 2.160 220 N HA 0.022 4.761 4.740 -0.001 0.000 0.226 220 N C 0.456 176.088 175.510 0.204 0.000 1.256 220 N CA 0.150 53.252 53.050 0.086 0.000 0.890 220 N CB 0.958 39.468 38.487 0.037 0.000 1.116 220 N HN -0.017 nan 8.380 nan 0.000 0.517 221 T N 1.590 116.285 114.554 0.236 0.000 2.751 221 T HA -0.187 4.163 4.350 -0.001 0.000 0.268 221 T C 1.181 175.981 174.700 0.166 0.000 1.045 221 T CA 1.450 63.704 62.100 0.257 0.000 1.142 221 T CB -0.144 68.784 68.868 0.100 0.000 0.851 221 T HN 0.319 nan 8.240 nan 0.000 0.474 222 D N 0.656 121.108 120.400 0.086 0.000 2.205 222 D HA -0.204 4.435 4.640 -0.001 0.000 0.190 222 D C 1.782 178.083 176.300 0.002 0.000 1.002 222 D CA 1.810 55.833 54.000 0.038 0.000 0.848 222 D CB -0.870 39.950 40.800 0.033 0.000 0.975 222 D HN 0.560 nan 8.370 nan 0.000 0.449 223 Y N 0.919 121.095 120.300 -0.208 0.000 2.241 223 Y HA -0.268 4.281 4.550 -0.001 0.000 0.286 223 Y C 2.179 177.836 175.900 -0.405 0.000 1.166 223 Y CA 1.407 59.299 58.100 -0.346 0.000 1.203 223 Y CB -0.494 37.660 38.460 -0.511 0.000 0.977 223 Y HN -0.149 nan 8.280 nan 0.000 0.529 224 F N 0.301 120.124 119.950 -0.212 0.000 2.128 224 F HA -0.126 4.401 4.527 -0.000 0.000 0.295 224 F C 2.936 178.606 175.800 -0.216 0.000 1.100 224 F CA 1.519 59.341 58.000 -0.296 0.000 1.260 224 F CB -1.310 37.587 39.000 -0.172 0.000 1.009 224 F HN 0.169 nan 8.300 nan 0.000 0.476 225 S N -0.123 115.599 115.700 0.038 0.000 2.442 225 S HA -0.208 4.262 4.470 -0.001 0.000 0.236 225 S C 1.614 176.185 174.600 -0.049 0.000 1.007 225 S CA 0.990 59.189 58.200 -0.001 0.000 0.965 225 S CB -0.706 62.498 63.200 0.006 0.000 0.773 225 S HN 0.541 nan 8.310 nan 0.000 0.504 226 Q N 0.387 120.126 119.800 -0.102 0.000 2.435 226 Q HA 0.214 4.554 4.340 -0.001 0.000 0.207 226 Q C 0.822 176.741 176.000 -0.134 0.000 0.956 226 Q CA 0.595 56.330 55.803 -0.113 0.000 0.917 226 Q CB -0.222 28.438 28.738 -0.130 0.000 0.997 226 Q HN 0.593 nan 8.270 nan 0.000 0.497 227 L N 0.797 121.919 121.223 -0.169 0.000 3.094 227 L HA 0.211 4.550 4.340 -0.001 0.000 0.254 227 L C 1.537 178.368 176.870 -0.066 0.000 1.298 227 L CA -0.215 54.542 54.840 -0.140 0.000 1.050 227 L CB 0.097 42.020 42.059 -0.227 0.000 1.420 227 L HN 0.038 nan 8.230 nan 0.000 0.548 228 K N 0.782 121.153 120.400 -0.049 0.000 2.089 228 K HA -0.234 4.086 4.320 -0.001 0.000 0.210 228 K C 1.274 177.860 176.600 -0.024 0.000 1.048 228 K CA 1.971 58.241 56.287 -0.030 0.000 0.926 228 K CB 0.199 32.683 32.500 -0.026 0.000 0.714 228 K HN 0.345 nan 8.250 nan 0.000 0.448 229 D N 0.358 120.743 120.400 -0.023 0.000 2.312 229 D HA -0.079 4.560 4.640 -0.001 0.000 0.211 229 D C -0.166 176.128 176.300 -0.009 0.000 0.964 229 D CA 0.751 54.741 54.000 -0.016 0.000 0.877 229 D CB -0.220 40.572 40.800 -0.013 0.000 0.924 229 D HN 0.353 nan 8.370 nan 0.000 0.515 230 N N 0.098 118.793 118.700 -0.007 0.000 3.322 230 N HA 0.031 4.771 4.740 -0.001 0.000 0.290 230 N C 0.680 176.199 175.510 0.014 0.000 1.297 230 N CA -0.157 52.898 53.050 0.010 0.000 1.167 230 N CB 0.744 39.241 38.487 0.017 0.000 1.434 230 N HN -0.113 nan 8.380 nan 0.000 0.526 231 S N -1.040 114.660 115.700 0.001 0.000 2.603 231 S HA 0.079 4.549 4.470 -0.001 0.000 0.220 231 S C 0.451 175.056 174.600 0.008 0.000 0.967 231 S CA -0.131 58.065 58.200 -0.007 0.000 0.920 231 S CB -0.000 63.182 63.200 -0.030 0.000 0.773 231 S HN 0.281 nan 8.310 nan 0.000 0.529 232 N N 1.364 120.082 118.700 0.030 0.000 2.417 232 N HA 0.611 5.351 4.740 -0.001 0.000 0.274 232 N C -1.463 174.095 175.510 0.080 0.000 0.987 232 N CA -0.332 52.758 53.050 0.066 0.000 0.912 232 N CB 1.468 40.001 38.487 0.077 0.000 1.177 232 N HN 0.143 nan 8.380 nan 0.000 0.490 233 I N 2.116 122.741 120.570 0.092 0.000 2.608 233 I HA 0.469 4.639 4.170 -0.001 0.000 0.295 233 I C -0.251 175.934 176.117 0.114 0.000 1.049 233 I CA -0.432 60.931 61.300 0.105 0.000 1.063 233 I CB 2.051 40.109 38.000 0.097 0.000 1.248 233 I HN 0.336 nan 8.210 nan 0.000 0.424 234 I N 5.880 126.532 120.570 0.136 0.000 2.404 234 I HA 0.434 4.604 4.170 -0.001 0.000 0.293 234 I C -0.800 175.424 176.117 0.179 0.000 0.992 234 I CA -0.655 60.731 61.300 0.145 0.000 1.149 234 I CB 1.649 39.740 38.000 0.151 0.000 1.315 234 I HN 0.339 nan 8.210 nan 0.000 0.446 235 L N 7.690 129.018 121.223 0.174 0.000 2.280 235 L HA 0.549 4.889 4.340 -0.001 0.000 0.287 235 L C -1.217 175.792 176.870 0.232 0.000 1.023 235 L CA -0.515 54.447 54.840 0.205 0.000 0.819 235 L CB 0.706 42.865 42.059 0.166 0.000 1.212 235 L HN 0.530 nan 8.230 nan 0.000 0.420 236 L N 5.951 127.315 121.223 0.235 0.000 2.265 236 L HA 0.768 5.108 4.340 -0.001 0.000 0.289 236 L C 0.461 177.468 176.870 0.228 0.000 1.033 236 L CA -0.249 54.716 54.840 0.209 0.000 0.814 236 L CB 1.213 43.382 42.059 0.184 0.000 1.203 236 L HN 0.709 nan 8.230 nan 0.000 0.423 237 G N 0.985 109.929 108.800 0.239 0.000 2.695 237 G HA2 0.443 4.403 3.960 -0.001 0.000 0.290 237 G HA3 0.443 4.403 3.960 -0.001 0.000 0.290 237 G C -0.705 174.288 174.900 0.155 0.000 1.410 237 G CA -0.311 44.932 45.100 0.237 0.000 0.844 237 G HN 0.603 nan 8.290 nan 0.000 0.478 238 D N -1.815 118.681 120.400 0.160 0.000 2.503 238 D HA 0.150 4.789 4.640 -0.001 0.000 0.218 238 D C 0.619 177.056 176.300 0.228 0.000 1.183 238 D CA 0.430 54.525 54.000 0.159 0.000 0.827 238 D CB 0.511 41.373 40.800 0.103 0.000 1.034 238 D HN 0.542 nan 8.370 nan 0.000 0.510 239 S N -1.007 114.826 115.700 0.221 0.000 2.651 239 S HA 0.287 4.756 4.470 -0.001 0.000 0.279 239 S C 0.768 175.457 174.600 0.149 0.000 1.148 239 S CA -0.600 57.728 58.200 0.213 0.000 0.837 239 S CB 2.608 65.895 63.200 0.145 0.000 1.138 239 S HN -0.210 nan 8.310 nan 0.000 0.478 240 Q N 0.979 120.843 119.800 0.106 0.000 2.124 240 Q HA 0.017 4.357 4.340 -0.001 0.000 0.202 240 Q C 2.140 178.165 176.000 0.042 0.000 0.977 240 Q CA 2.156 57.965 55.803 0.010 0.000 0.850 240 Q CB -1.163 27.612 28.738 0.062 0.000 0.901 240 Q HN 0.987 nan 8.270 nan 0.000 0.429 241 G N 1.332 110.214 108.800 0.137 0.000 2.442 241 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.219 241 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.219 241 G C 0.875 175.803 174.900 0.046 0.000 1.141 241 G CA 0.949 46.132 45.100 0.137 0.000 0.763 241 G HN 0.287 nan 8.290 nan 0.000 0.554 242 D N 0.360 120.781 120.400 0.034 0.000 2.351 242 D HA -0.032 4.608 4.640 -0.001 0.000 0.216 242 D C 2.414 178.730 176.300 0.026 0.000 0.968 242 D CA 0.208 54.226 54.000 0.031 0.000 0.899 242 D CB -0.124 40.742 40.800 0.110 0.000 0.907 242 D HN 0.326 nan 8.370 nan 0.000 0.514 243 L N 0.013 121.202 121.223 -0.056 0.000 2.362 243 L HA -0.083 4.257 4.340 -0.001 0.000 0.219 243 L C 1.277 178.129 176.870 -0.030 0.000 1.134 243 L CA 0.676 55.425 54.840 -0.151 0.000 0.807 243 L CB -0.069 41.828 42.059 -0.269 0.000 0.927 243 L HN -0.075 nan 8.230 nan 0.000 0.447 247 D N 0.948 121.305 120.400 -0.071 0.000 2.400 247 D HA 0.099 4.738 4.640 -0.001 0.000 0.242 247 D C 1.370 177.575 176.300 -0.159 0.000 1.077 247 D CA 1.575 55.540 54.000 -0.058 0.000 0.943 247 D CB 0.007 40.849 40.800 0.069 0.000 0.882 247 D HN 0.584 nan 8.370 nan 0.000 0.529 248 G N -0.558 108.039 108.800 -0.338 0.000 3.829 248 G HA2 0.158 4.118 3.960 -0.001 0.000 0.279 248 G HA3 0.158 4.118 3.960 -0.001 0.000 0.279 248 G C 0.338 174.888 174.900 -0.583 0.000 1.008 248 G CA -0.189 44.688 45.100 -0.371 0.000 0.840 248 G HN 0.064 nan 8.290 nan 0.000 0.474 249 V N 1.757 121.274 119.914 -0.662 0.000 2.655 249 V HA 0.327 4.447 4.120 -0.001 0.000 0.300 249 V C 1.841 177.826 176.094 -0.182 0.000 1.044 249 V CA 0.544 62.535 62.300 -0.514 0.000 1.095 249 V CB 0.969 32.587 31.823 -0.341 0.000 0.952 249 V HN 0.378 nan 8.190 nan 0.000 0.485 250 A N 5.313 128.101 122.820 -0.054 0.000 1.837 250 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 250 A C 0.768 178.331 177.584 -0.036 0.000 1.210 250 A CA 1.996 54.022 52.037 -0.020 0.000 0.632 250 A CB -0.592 18.411 19.000 0.005 0.000 0.843 250 A HN 1.050 nan 8.150 nan 0.000 0.448 251 N N -2.150 116.531 118.700 -0.032 0.000 2.295 251 N HA 0.540 5.279 4.740 -0.001 0.000 0.293 251 N C -1.465 174.025 175.510 -0.033 0.000 1.040 251 N CA -0.864 52.167 53.050 -0.032 0.000 0.840 251 N CB 2.614 41.085 38.487 -0.027 0.000 1.468 251 N HN 0.059 nan 8.380 nan 0.000 0.478 252 V N 1.286 121.180 119.914 -0.033 0.000 2.448 252 V HA 0.263 4.383 4.120 -0.001 0.000 0.295 252 V C 0.522 176.598 176.094 -0.031 0.000 1.025 252 V CA -0.460 61.825 62.300 -0.024 0.000 0.859 252 V CB 1.287 33.099 31.823 -0.019 0.000 0.988 252 V HN 0.902 nan 8.190 nan 0.000 0.431 253 E N 1.786 121.956 120.200 -0.049 0.000 2.152 253 E HA 0.182 4.531 4.350 -0.001 0.000 0.195 253 E C -0.185 176.345 176.600 -0.117 0.000 0.934 253 E CA 0.289 56.605 56.400 -0.140 0.000 0.869 253 E CB 0.486 30.057 29.700 -0.216 0.000 0.842 253 E HN 0.699 nan 8.360 nan 0.000 0.472 254 H N -0.960 118.110 119.070 -0.000 0.000 2.768 254 H HA 0.531 5.087 4.556 -0.001 0.000 0.371 254 H C -1.188 174.147 175.328 0.012 0.000 1.151 254 H CA -0.718 55.332 56.048 0.004 0.000 1.165 254 H CB 1.881 31.646 29.762 0.004 0.000 1.722 254 H HN 0.069 nan 8.280 nan 0.000 0.543 255 I N 2.935 123.590 120.570 0.141 0.000 2.649 255 I HA 0.235 4.404 4.170 -0.001 0.000 0.289 255 I C -1.852 174.299 176.117 0.056 0.000 1.222 255 I CA -0.833 60.518 61.300 0.085 0.000 1.046 255 I CB 1.714 39.749 38.000 0.059 0.000 1.272 255 I HN 0.310 nan 8.210 nan 0.000 0.425 256 L N 7.871 129.134 121.223 0.068 0.000 2.313 256 L HA 0.539 4.879 4.340 -0.001 0.000 0.283 256 L C -1.008 175.926 176.870 0.106 0.000 1.013 256 L CA -0.120 54.762 54.840 0.070 0.000 0.816 256 L CB 1.349 43.451 42.059 0.072 0.000 1.236 256 L HN 0.470 nan 8.230 nan 0.000 0.419 257 K N 7.142 127.615 120.400 0.122 0.000 2.296 257 K HA 0.444 4.763 4.320 -0.001 0.000 0.257 257 K C -0.905 175.911 176.600 0.359 0.000 1.088 257 K CA -0.119 56.299 56.287 0.219 0.000 0.980 257 K CB 0.540 33.089 32.500 0.082 0.000 1.430 257 K HN 0.552 nan 8.250 nan 0.000 0.441 258 I N 2.001 122.706 120.570 0.224 0.000 2.325 258 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 258 I C 0.610 176.580 176.117 -0.245 0.000 1.019 258 I CA -0.325 60.969 61.300 -0.011 0.000 1.302 258 I CB 1.397 39.364 38.000 -0.056 0.000 1.401 258 I HN 0.564 nan 8.210 nan 0.000 0.485 259 G N 5.556 113.920 108.800 -0.727 0.000 2.590 259 G HA2 0.544 4.503 3.960 -0.001 0.000 0.310 259 G HA3 0.544 4.503 3.960 -0.001 0.000 0.310 259 G C -1.467 173.069 174.900 -0.606 0.000 1.347 259 G CA -0.362 44.035 45.100 -1.173 0.000 0.963 259 G HN 0.341 nan 8.290 nan 0.000 0.494 260 Y N 1.008 121.142 120.300 -0.277 0.000 2.316 260 Y HA 0.430 4.979 4.550 -0.001 0.000 0.331 260 Y C 0.190 176.033 175.900 -0.094 0.000 1.083 260 Y CA -0.560 57.439 58.100 -0.168 0.000 1.206 260 Y CB 2.058 40.426 38.460 -0.154 0.000 1.195 260 Y HN 0.372 nan 8.280 nan 0.000 0.497 261 L N 5.149 126.339 121.223 -0.055 0.000 2.356 261 L HA 0.440 4.779 4.340 -0.001 0.000 0.264 261 L C -0.083 176.614 176.870 -0.288 0.000 1.029 261 L CA -0.071 54.613 54.840 -0.260 0.000 0.897 261 L CB 0.092 41.843 42.059 -0.513 0.000 1.256 261 L HN 0.630 nan 8.230 nan 0.000 0.444 262 N N 1.879 120.336 118.700 -0.405 0.000 2.325 262 N HA 0.080 4.820 4.740 -0.001 0.000 0.182 262 N C -0.297 174.570 175.510 -1.073 0.000 1.088 262 N CA 0.145 52.722 53.050 -0.787 0.000 0.879 262 N CB 0.757 38.538 38.487 -1.176 0.000 0.983 262 N HN 0.609 nan 8.380 nan 0.000 0.471 263 D N -0.588 119.442 120.400 -0.617 0.000 2.592 263 D HA 0.333 4.973 4.640 -0.001 0.000 0.263 263 D C -0.539 175.676 176.300 -0.143 0.000 1.132 263 D CA -0.632 53.187 54.000 -0.302 0.000 0.996 263 D CB 1.188 41.924 40.800 -0.107 0.000 1.442 263 D HN -0.192 nan 8.370 nan 0.000 0.486 264 R N 0.463 120.946 120.500 -0.027 0.000 3.266 264 R HA -0.170 4.170 4.340 -0.001 0.000 0.245 264 R C 1.004 177.251 176.300 -0.089 0.000 0.941 264 R CA 0.276 56.367 56.100 -0.016 0.000 0.638 264 R CB -2.139 28.177 30.300 0.027 0.000 1.019 264 R HN 0.259 nan 8.270 nan 0.000 0.462 265 V N 0.416 120.266 119.914 -0.108 0.000 2.231 265 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 265 V C 1.611 177.641 176.094 -0.107 0.000 1.054 265 V CA 2.180 64.397 62.300 -0.139 0.000 1.015 265 V CB -0.169 31.585 31.823 -0.115 0.000 0.638 265 V HN 0.388 nan 8.190 nan 0.000 0.444 266 D N -0.777 119.585 120.400 -0.064 0.000 2.490 266 D HA -0.001 4.639 4.640 -0.001 0.000 0.255 266 D C 1.478 177.755 176.300 -0.038 0.000 1.248 266 D CA 0.480 54.453 54.000 -0.046 0.000 0.887 266 D CB 0.389 41.172 40.800 -0.028 0.000 0.978 266 D HN 0.642 nan 8.370 nan 0.000 0.491 267 E N -0.686 119.482 120.200 -0.054 0.000 2.520 267 E HA 0.137 4.486 4.350 -0.001 0.000 0.201 267 E C 1.052 177.633 176.600 -0.032 0.000 0.894 267 E CA 0.027 56.407 56.400 -0.034 0.000 1.161 267 E CB 0.626 30.312 29.700 -0.022 0.000 1.137 267 E HN 0.091 nan 8.360 nan 0.000 0.510 268 L N 1.853 123.031 121.223 -0.074 0.000 3.066 268 L HA 0.216 4.555 4.340 -0.001 0.000 0.265 268 L C 1.367 178.215 176.870 -0.038 0.000 1.232 268 L CA -0.233 54.591 54.840 -0.027 0.000 1.031 268 L CB 0.646 42.718 42.059 0.020 0.000 1.379 268 L HN 0.163 nan 8.230 nan 0.000 0.563 269 L N 0.721 121.897 121.223 -0.078 0.000 2.042 269 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 269 L C 2.397 179.303 176.870 0.061 0.000 1.076 269 L CA 2.046 56.858 54.840 -0.047 0.000 0.749 269 L CB -0.244 41.782 42.059 -0.055 0.000 0.893 269 L HN 0.386 nan 8.230 nan 0.000 0.432 270 E N -0.880 119.354 120.200 0.058 0.000 2.110 270 E HA -0.301 4.048 4.350 -0.001 0.000 0.193 270 E C 2.156 178.825 176.600 0.116 0.000 0.988 270 E CA 1.126 57.569 56.400 0.072 0.000 0.804 270 E CB -0.003 29.725 29.700 0.046 0.000 0.745 270 E HN 0.323 nan 8.360 nan 0.000 0.458 271 K N -0.128 120.366 120.400 0.156 0.000 2.032 271 K HA -0.133 4.187 4.320 -0.001 0.000 0.209 271 K C 0.278 177.031 176.600 0.255 0.000 1.048 271 K CA 1.051 57.453 56.287 0.191 0.000 0.927 271 K CB -0.580 32.062 32.500 0.235 0.000 0.712 271 K HN 0.033 nan 8.250 nan 0.000 0.441 275 S N 0.124 115.821 115.700 -0.006 0.000 2.335 275 S HA -0.051 4.418 4.470 -0.001 0.000 0.216 275 S C 1.151 175.667 174.600 -0.140 0.000 1.032 275 S CA 0.608 58.736 58.200 -0.120 0.000 1.000 275 S CB -0.830 62.227 63.200 -0.239 0.000 0.928 275 S HN 0.210 nan 8.310 nan 0.000 0.434 276 Y N 2.688 122.940 120.300 -0.080 0.000 2.314 276 Y HA 0.248 4.797 4.550 -0.001 0.000 0.334 276 Y C 1.582 177.472 175.900 -0.016 0.000 1.266 276 Y CA -0.081 57.985 58.100 -0.057 0.000 1.391 276 Y CB 0.411 38.823 38.460 -0.080 0.000 1.306 276 Y HN 0.193 nan 8.280 nan 0.000 0.558 277 D N 0.843 121.348 120.400 0.174 0.000 2.162 277 D HA 0.059 4.699 4.640 -0.001 0.000 0.205 277 D C 0.092 176.459 176.300 0.111 0.000 0.964 277 D CA 1.347 55.412 54.000 0.109 0.000 0.847 277 D CB 0.404 41.254 40.800 0.083 0.000 0.988 277 D HN 0.321 nan 8.370 nan 0.000 0.480 278 I N 1.191 121.823 120.570 0.102 0.000 2.433 278 I HA 0.218 4.388 4.170 -0.001 0.000 0.292 278 I C -0.641 175.429 176.117 -0.077 0.000 1.001 278 I CA -0.741 60.570 61.300 0.018 0.000 1.119 278 I CB 2.835 40.830 38.000 -0.008 0.000 1.289 278 I HN -0.368 nan 8.210 nan 0.000 0.438 279 V N 6.975 126.826 119.914 -0.106 0.000 2.555 279 V HA 0.438 4.558 4.120 -0.001 0.000 0.302 279 V C -0.213 175.741 176.094 -0.235 0.000 1.038 279 V CA -0.602 61.609 62.300 -0.149 0.000 0.887 279 V CB 2.134 33.950 31.823 -0.011 0.000 0.991 279 V HN 0.461 nan 8.190 nan 0.000 0.434 280 L N 4.991 126.021 121.223 -0.321 0.000 2.356 280 L HA 0.440 4.780 4.340 -0.001 0.000 0.264 280 L C -0.491 176.267 176.870 -0.187 0.000 1.029 280 L CA -0.622 54.026 54.840 -0.320 0.000 0.897 280 L CB 1.513 43.231 42.059 -0.567 0.000 1.256 280 L HN 0.395 nan 8.230 nan 0.000 0.444 281 V N 3.855 123.680 119.914 -0.148 0.000 2.415 281 V HA 0.077 4.197 4.120 -0.001 0.000 0.267 281 V C 0.521 176.561 176.094 -0.089 0.000 1.042 281 V CA -0.539 61.685 62.300 -0.128 0.000 1.000 281 V CB 0.015 31.768 31.823 -0.116 0.000 1.015 281 V HN 0.736 nan 8.190 nan 0.000 0.478 282 K N 2.808 123.151 120.400 -0.095 0.000 5.728 282 K HA -0.199 4.120 4.320 -0.001 0.000 0.427 282 K C -0.279 176.322 176.600 0.002 0.000 1.056 282 K CA 0.549 56.803 56.287 -0.055 0.000 1.274 282 K CB -0.415 32.061 32.500 -0.040 0.000 1.831 282 K HN 0.856 nan 8.250 nan 0.000 0.384 283 E N 1.263 121.496 120.200 0.054 0.000 2.366 283 E HA 0.284 4.633 4.350 -0.001 0.000 0.278 283 E C -0.777 175.885 176.600 0.102 0.000 0.923 283 E CA -0.617 55.838 56.400 0.092 0.000 0.761 283 E CB 1.247 31.011 29.700 0.106 0.000 1.231 283 E HN 0.237 nan 8.360 nan 0.000 0.443 284 E N 1.110 121.351 120.200 0.068 0.000 2.734 284 E HA 0.209 4.559 4.350 -0.001 0.000 0.211 284 E C -0.827 175.779 176.600 0.010 0.000 0.991 284 E CA -0.008 56.398 56.400 0.010 0.000 1.065 284 E CB 0.686 30.402 29.700 0.027 0.000 1.047 284 E HN 0.402 nan 8.360 nan 0.000 0.470 285 S N -0.671 115.067 115.700 0.063 0.000 2.568 285 S HA 0.544 5.014 4.470 -0.001 0.000 0.293 285 S C 0.401 175.053 174.600 0.087 0.000 1.089 285 S CA -0.719 57.514 58.200 0.056 0.000 0.945 285 S CB 1.390 64.620 63.200 0.051 0.000 1.077 285 S HN 0.092 nan 8.310 nan 0.000 0.485 286 L N 1.491 122.743 121.223 0.048 0.000 2.667 286 L HA 0.249 4.589 4.340 -0.001 0.000 0.232 286 L C 2.372 179.282 176.870 0.067 0.000 1.138 286 L CA 0.132 54.991 54.840 0.031 0.000 0.921 286 L CB -0.240 41.762 42.059 -0.096 0.000 1.180 286 L HN 0.977 nan 8.230 nan 0.000 0.487 287 E N 0.194 120.433 120.200 0.065 0.000 2.130 287 E HA -0.213 4.137 4.350 -0.001 0.000 0.196 287 E C 1.832 178.480 176.600 0.081 0.000 0.998 287 E CA 1.722 58.166 56.400 0.074 0.000 0.806 287 E CB -0.381 29.354 29.700 0.058 0.000 0.738 287 E HN 0.258 nan 8.360 nan 0.000 0.459 288 V N 1.553 121.493 119.914 0.043 0.000 2.220 288 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 288 V C 2.485 178.652 176.094 0.122 0.000 1.049 288 V CA 1.829 64.157 62.300 0.046 0.000 1.003 288 V CB -0.644 31.102 31.823 -0.130 0.000 0.634 288 V HN 0.344 nan 8.190 nan 0.000 0.444 289 V N 0.685 120.658 119.914 0.098 0.000 2.490 289 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 289 V C 2.278 178.494 176.094 0.202 0.000 1.061 289 V CA 2.289 64.687 62.300 0.164 0.000 1.064 289 V CB -0.742 31.194 31.823 0.189 0.000 0.670 289 V HN 0.630 nan 8.190 nan 0.000 0.461 290 N N 0.548 119.366 118.700 0.197 0.000 2.309 290 N HA -0.114 4.625 4.740 -0.001 0.000 0.182 290 N C 2.057 177.639 175.510 0.121 0.000 1.018 290 N CA 1.654 54.812 53.050 0.180 0.000 0.876 290 N CB -0.251 38.336 38.487 0.166 0.000 0.972 290 N HN 0.748 nan 8.380 nan 0.000 0.434 291 S N 0.436 116.211 115.700 0.124 0.000 2.395 291 S HA 0.077 4.546 4.470 -0.001 0.000 0.225 291 S C 2.041 176.693 174.600 0.087 0.000 1.027 291 S CA 0.209 58.472 58.200 0.106 0.000 0.965 291 S CB -0.430 62.852 63.200 0.136 0.000 0.812 291 S HN 0.192 nan 8.310 nan 0.000 0.482 292 I N 1.485 122.122 120.570 0.113 0.000 2.361 292 I HA -0.110 4.059 4.170 -0.001 0.000 0.251 292 I C 2.270 178.410 176.117 0.038 0.000 1.133 292 I CA 1.056 62.400 61.300 0.075 0.000 1.413 292 I CB -0.363 37.701 38.000 0.107 0.000 1.073 292 I HN 0.296 nan 8.210 nan 0.000 0.424 293 L N 0.125 121.375 121.223 0.045 0.000 2.201 293 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 293 L C 2.614 179.458 176.870 -0.043 0.000 1.105 293 L CA 0.856 55.691 54.840 -0.009 0.000 0.775 293 L CB -0.468 41.586 42.059 -0.007 0.000 0.913 293 L HN 0.284 nan 8.230 nan 0.000 0.440 294 Q N 0.735 120.533 119.800 -0.004 0.000 2.079 294 Q HA -0.184 4.155 4.340 -0.001 0.000 0.200 294 Q C 2.035 178.023 176.000 -0.020 0.000 0.974 294 Q CA 1.658 57.458 55.803 -0.006 0.000 0.840 294 Q CB 0.032 28.784 28.738 0.024 0.000 0.898 294 Q HN 0.153 nan 8.270 nan 0.000 0.430 295 K N -0.622 119.769 120.400 -0.015 0.000 2.288 295 K HA 0.038 4.357 4.320 -0.001 0.000 0.201 295 K C 1.877 178.457 176.600 -0.033 0.000 1.048 295 K CA 1.320 57.594 56.287 -0.021 0.000 0.956 295 K CB -0.058 32.428 32.500 -0.023 0.000 0.746 295 K HN 0.280 nan 8.250 nan 0.000 0.461 296 T N 1.334 115.859 114.554 -0.049 0.000 2.939 296 T HA 0.133 4.483 4.350 -0.001 0.000 0.254 296 T C 1.293 175.922 174.700 -0.119 0.000 1.041 296 T CA 0.259 62.321 62.100 -0.062 0.000 1.142 296 T CB 0.108 68.947 68.868 -0.049 0.000 0.874 296 T HN -0.022 nan 8.240 nan 0.000 0.452 297 L N 0.000 121.090 121.223 -0.222 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 297 L CA 0.000 54.555 54.840 -0.475 0.000 0.813 297 L CB 0.000 41.413 42.059 -1.076 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502