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 1q52_1_L DATA FIRST_RESID 18 DATA SEQUENCE NPFDAKAWRL VDGFDDLTDI TYHRHVDDAT VRVAFNRPEV RNAFRPHTVD DATA SEQUENCE ELYRVLDHAR MSPDVGVVLL TGNGPSPKDG GWAFCSGGDX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXHIL EVQRLIRFMP KVVICLVNGW AAGGGHSLHV DATA SEQUENCE VCDLTLASRE YARFKQTDAD VGSFDGGYGS AYLARQVGQK FAREIFFLGR DATA SEQUENCE TYTAEQMHQM GAVNAVAEHA ELETVGLQWA AEINAKSPQA QRMLKFAFNL DATA SEQUENCE LDDGLVGQQL FAGEATRLAY MTDEAVEGRD AFLQKRPPDW SPFPRYF 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.582 175.510 0.120 0.000 1.280 18 N CA 0.000 53.224 53.050 0.290 0.000 0.885 18 N CB 0.000 38.689 38.487 0.336 0.000 1.341 19 P HA 0.035 nan 4.420 nan 0.000 0.222 19 P C 0.190 177.556 177.300 0.111 0.000 1.147 19 P CA 0.690 63.740 63.100 -0.083 0.000 0.790 19 P CB 0.000 31.538 31.700 -0.270 0.000 0.780 20 F N 1.517 121.491 119.950 0.040 0.000 2.445 20 F HA 0.277 4.805 4.527 0.000 0.000 0.359 20 F C 0.103 175.967 175.800 0.107 0.000 1.101 20 F CA -1.324 56.717 58.000 0.067 0.000 1.177 20 F CB 0.239 39.253 39.000 0.023 0.000 1.110 20 F HN -0.284 nan 8.300 nan 0.000 0.522 21 D N 5.535 125.676 120.400 -0.432 0.000 2.467 21 D HA 0.342 4.982 4.640 0.001 0.000 0.220 21 D C 0.875 176.741 176.300 -0.724 0.000 1.103 21 D CA 0.084 53.838 54.000 -0.410 0.000 0.886 21 D CB 1.242 41.941 40.800 -0.167 0.000 1.025 21 D HN 0.685 nan 8.370 nan 0.000 0.514 22 A N 4.948 127.277 122.820 -0.818 0.000 1.948 22 A HA -0.256 4.064 4.320 0.001 0.000 0.220 22 A C 1.878 179.321 177.584 -0.235 0.000 1.177 22 A CA 1.435 53.138 52.037 -0.558 0.000 0.636 22 A CB -0.417 18.510 19.000 -0.122 0.000 0.815 22 A HN 0.676 nan 8.150 nan 0.000 0.449 23 K N -0.157 120.121 120.400 -0.204 0.000 2.360 23 K HA 0.017 4.337 4.320 0.001 0.000 0.201 23 K C 1.700 178.144 176.600 -0.261 0.000 1.046 23 K CA 1.072 57.258 56.287 -0.168 0.000 0.945 23 K CB -0.370 32.047 32.500 -0.138 0.000 0.750 23 K HN 0.419 nan 8.250 nan 0.000 0.464 24 A N 0.431 123.023 122.820 -0.380 0.000 2.218 24 A HA 0.076 4.397 4.320 0.001 0.000 0.209 24 A C -0.253 176.715 177.584 -1.028 0.000 1.168 24 A CA -0.123 51.468 52.037 -0.744 0.000 0.804 24 A CB -0.159 18.382 19.000 -0.765 0.000 0.834 24 A HN 0.340 nan 8.150 nan 0.000 0.482 25 W N -0.648 120.499 121.300 -0.254 0.000 2.936 25 W HA 0.676 5.336 4.660 0.000 0.000 0.338 25 W C -0.214 176.325 176.519 0.034 0.000 1.121 25 W CA -0.767 56.519 57.345 -0.099 0.000 1.209 25 W CB 1.220 30.623 29.460 -0.095 0.000 1.420 25 W HN -0.182 nan 8.180 nan 0.000 0.516 26 R N 2.137 122.872 120.500 0.391 0.000 2.670 26 R HA 0.520 4.861 4.340 0.001 0.000 0.289 26 R C -0.670 175.818 176.300 0.313 0.000 0.965 26 R CA -1.327 54.954 56.100 0.302 0.000 0.899 26 R CB 1.660 32.039 30.300 0.132 0.000 1.173 26 R HN 0.552 nan 8.270 nan 0.000 0.456 27 L N 1.771 123.106 121.223 0.186 0.000 2.514 27 L HA 0.063 4.404 4.340 0.001 0.000 0.280 27 L C 0.340 177.157 176.870 -0.087 0.000 1.223 27 L CA -0.135 54.658 54.840 -0.077 0.000 0.864 27 L CB 0.277 42.294 42.059 -0.070 0.000 1.118 27 L HN 0.167 nan 8.230 nan 0.000 0.494 28 V N 2.373 122.140 119.914 -0.245 0.000 2.614 28 V HA 0.028 4.148 4.120 0.001 0.000 0.291 28 V C 0.221 176.304 176.094 -0.020 0.000 1.049 28 V CA -0.656 61.501 62.300 -0.238 0.000 1.038 28 V CB 0.864 32.232 31.823 -0.758 0.000 0.980 28 V HN 0.626 nan 8.190 nan 0.000 0.481 29 D N 3.532 123.946 120.400 0.024 0.000 2.414 29 D HA 0.344 4.985 4.640 0.001 0.000 0.242 29 D C 1.146 177.466 176.300 0.033 0.000 1.129 29 D CA 1.323 55.347 54.000 0.040 0.000 0.885 29 D CB 1.364 42.182 40.800 0.029 0.000 1.198 29 D HN 0.984 nan 8.370 nan 0.000 0.437 30 G N 1.379 110.148 108.800 -0.051 0.000 2.176 30 G HA2 -0.281 3.679 3.960 0.001 0.000 0.232 30 G HA3 -0.281 3.679 3.960 0.001 0.000 0.232 30 G C 0.366 174.985 174.900 -0.468 0.000 0.986 30 G CA -0.401 44.551 45.100 -0.246 0.000 0.643 30 G HN 0.450 nan 8.290 nan 0.000 0.522 31 F N 1.397 121.310 119.950 -0.061 0.000 2.805 31 F HA 0.287 4.814 4.527 0.001 0.000 0.317 31 F C 1.267 177.047 175.800 -0.032 0.000 1.146 31 F CA -0.308 57.670 58.000 -0.037 0.000 1.265 31 F CB 0.620 39.617 39.000 -0.005 0.000 0.992 31 F HN 0.098 nan 8.300 nan 0.000 0.511 32 D N 0.346 120.774 120.400 0.046 0.000 2.371 32 D HA -0.125 4.516 4.640 0.001 0.000 0.221 32 D C 1.143 177.467 176.300 0.039 0.000 0.986 32 D CA 0.925 54.947 54.000 0.036 0.000 0.899 32 D CB 0.010 40.816 40.800 0.010 0.000 0.902 32 D HN 0.469 nan 8.370 nan 0.000 0.530 33 D N 0.430 120.856 120.400 0.044 0.000 2.340 33 D HA -0.029 4.611 4.640 0.001 0.000 0.217 33 D C 0.765 177.122 176.300 0.094 0.000 1.081 33 D CA -0.209 53.823 54.000 0.053 0.000 0.842 33 D CB -0.115 40.703 40.800 0.029 0.000 0.934 33 D HN 0.152 nan 8.370 nan 0.000 0.511 34 L N 1.426 122.714 121.223 0.109 0.000 2.410 34 L HA 0.142 4.482 4.340 0.001 0.000 0.273 34 L C 1.699 178.616 176.870 0.078 0.000 1.152 34 L CA 0.241 55.139 54.840 0.096 0.000 0.855 34 L CB 1.186 43.291 42.059 0.076 0.000 1.129 34 L HN 0.066 nan 8.230 nan 0.000 0.463 35 T N -3.463 111.157 114.554 0.110 0.000 2.999 35 T HA 0.080 4.430 4.350 0.001 0.000 0.247 35 T C 0.829 175.569 174.700 0.066 0.000 1.012 35 T CA -0.055 62.107 62.100 0.103 0.000 1.048 35 T CB 0.249 69.221 68.868 0.173 0.000 1.020 35 T HN 0.443 nan 8.240 nan 0.000 0.478 36 D N 0.520 120.941 120.400 0.035 0.000 2.407 36 D HA 0.350 4.991 4.640 0.001 0.000 0.208 36 D C -0.055 176.236 176.300 -0.016 0.000 1.083 36 D CA 0.048 54.064 54.000 0.026 0.000 0.844 36 D CB 0.663 41.474 40.800 0.019 0.000 0.967 36 D HN 0.354 nan 8.370 nan 0.000 0.506 37 I N 0.505 121.028 120.570 -0.079 0.000 2.769 37 I HA 0.243 4.413 4.170 0.001 0.000 0.298 37 I C 0.092 176.131 176.117 -0.130 0.000 1.128 37 I CA -0.713 60.490 61.300 -0.161 0.000 1.031 37 I CB 1.897 39.744 38.000 -0.255 0.000 1.235 37 I HN -0.220 nan 8.210 nan 0.000 0.423 38 T N 1.294 115.759 114.554 -0.149 0.000 2.932 38 T HA 0.675 5.025 4.350 0.001 0.000 0.289 38 T C -1.247 173.380 174.700 -0.121 0.000 1.039 38 T CA -0.681 61.336 62.100 -0.137 0.000 1.024 38 T CB 2.451 71.257 68.868 -0.103 0.000 1.090 38 T HN 0.410 nan 8.240 nan 0.000 0.496 39 Y N 1.629 121.692 120.300 -0.395 0.000 2.315 39 Y HA 0.503 5.053 4.550 0.001 0.000 0.324 39 Y C -1.561 174.093 175.900 -0.410 0.000 1.062 39 Y CA -1.559 56.313 58.100 -0.380 0.000 1.159 39 Y CB 0.790 38.945 38.460 -0.509 0.000 1.145 39 Y HN 0.975 nan 8.280 nan 0.000 0.442 40 H N 2.881 121.912 119.070 -0.065 0.000 2.747 40 H HA 0.728 5.285 4.556 0.001 0.000 0.371 40 H C -0.891 174.498 175.328 0.101 0.000 1.161 40 H CA -1.041 54.993 56.048 -0.023 0.000 1.167 40 H CB 1.746 31.575 29.762 0.112 0.000 1.732 40 H HN 0.493 nan 8.280 nan 0.000 0.544 41 R N 0.830 121.523 120.500 0.322 0.000 2.532 41 R HA 0.242 4.583 4.340 0.001 0.000 0.295 41 R C -0.848 175.752 176.300 0.500 0.000 0.968 41 R CA -0.601 55.721 56.100 0.371 0.000 0.916 41 R CB 0.563 30.941 30.300 0.131 0.000 1.124 41 R HN 0.747 nan 8.270 nan 0.000 0.463 42 H N 3.566 122.772 119.070 0.226 0.000 2.707 42 H HA 0.044 4.600 4.556 0.001 0.000 0.359 42 H C 1.059 176.290 175.328 -0.163 0.000 1.113 42 H CA 0.723 56.594 56.048 -0.296 0.000 1.422 42 H CB 1.386 30.839 29.762 -0.515 0.000 1.443 42 H HN 0.555 nan 8.280 nan 0.000 0.591 43 V N 1.353 120.847 119.914 -0.702 0.000 2.490 43 V HA -0.153 3.968 4.120 0.001 0.000 0.250 43 V C 0.827 176.842 176.094 -0.132 0.000 1.061 43 V CA 2.049 64.150 62.300 -0.331 0.000 1.064 43 V CB -0.048 31.556 31.823 -0.365 0.000 0.670 43 V HN 0.687 nan 8.190 nan 0.000 0.461 44 D N -1.153 119.253 120.400 0.010 0.000 2.461 44 D HA 0.163 4.804 4.640 0.001 0.000 0.266 44 D C 0.056 176.428 176.300 0.120 0.000 1.085 44 D CA 0.216 54.267 54.000 0.085 0.000 0.887 44 D CB 0.357 41.198 40.800 0.068 0.000 1.309 44 D HN 0.481 nan 8.370 nan 0.000 0.498 45 D N 0.522 121.054 120.400 0.221 0.000 2.277 45 D HA 0.410 5.050 4.640 0.001 0.000 0.250 45 D C 0.173 176.492 176.300 0.032 0.000 1.032 45 D CA -0.487 53.508 54.000 -0.009 0.000 0.947 45 D CB 1.358 41.976 40.800 -0.303 0.000 1.159 45 D HN -0.130 nan 8.370 nan 0.000 0.460 46 A N 0.974 123.802 122.820 0.013 0.000 3.074 46 A HA 0.372 4.692 4.320 0.001 0.000 0.251 46 A C -0.099 177.527 177.584 0.069 0.000 1.695 46 A CA 0.041 52.105 52.037 0.044 0.000 1.343 46 A CB -0.692 18.324 19.000 0.026 0.000 1.078 46 A HN 0.326 nan 8.150 nan 0.000 0.644 47 T N -0.002 114.623 114.554 0.118 0.000 2.916 47 T HA 0.544 4.895 4.350 0.001 0.000 0.298 47 T C -0.307 174.616 174.700 0.371 0.000 1.031 47 T CA -0.326 61.887 62.100 0.188 0.000 0.993 47 T CB 1.727 70.668 68.868 0.122 0.000 1.045 47 T HN 0.751 nan 8.240 nan 0.000 0.454 48 V N 0.772 120.898 119.914 0.353 0.000 3.019 48 V HA 0.831 4.952 4.120 0.001 0.000 0.317 48 V C -0.494 175.747 176.094 0.245 0.000 1.094 48 V CA -1.313 61.227 62.300 0.400 0.000 1.000 48 V CB 2.021 34.054 31.823 0.350 0.000 1.060 48 V HN 0.879 nan 8.190 nan 0.000 0.443 49 R N 1.511 122.016 120.500 0.008 0.000 2.480 49 R HA 0.798 5.139 4.340 0.001 0.000 0.306 49 R C -2.061 174.183 176.300 -0.093 0.000 0.958 49 R CA -0.463 55.472 56.100 -0.274 0.000 0.861 49 R CB 2.072 31.733 30.300 -1.066 0.000 1.171 49 R HN 0.754 nan 8.270 nan 0.000 0.445 50 V N 3.284 123.127 119.914 -0.119 0.000 2.531 50 V HA 0.772 4.892 4.120 0.001 0.000 0.301 50 V C -0.730 175.235 176.094 -0.214 0.000 1.034 50 V CA -0.620 61.567 62.300 -0.188 0.000 0.865 50 V CB 1.567 33.226 31.823 -0.273 0.000 0.995 50 V HN 0.939 nan 8.190 nan 0.000 0.424 51 A N 4.095 126.765 122.820 -0.249 0.000 2.486 51 A HA 0.857 5.178 4.320 0.001 0.000 0.300 51 A C -0.966 176.462 177.584 -0.260 0.000 1.048 51 A CA -0.556 51.365 52.037 -0.194 0.000 0.696 51 A CB 0.990 19.924 19.000 -0.111 0.000 1.278 51 A HN 0.590 nan 8.150 nan 0.000 0.405 52 F N 1.468 121.386 119.950 -0.053 0.000 2.572 52 F HA 0.169 4.697 4.527 0.001 0.000 0.370 52 F C 1.277 177.035 175.800 -0.070 0.000 1.103 52 F CA 0.952 58.902 58.000 -0.083 0.000 1.286 52 F CB 0.746 39.668 39.000 -0.131 0.000 1.105 52 F HN 0.683 nan 8.300 nan 0.000 0.583 53 N N 2.652 121.415 118.700 0.104 0.000 2.599 53 N HA 0.225 4.965 4.740 0.001 0.000 0.309 53 N C -0.836 174.694 175.510 0.034 0.000 1.743 53 N CA -0.271 52.798 53.050 0.031 0.000 0.918 53 N CB 0.165 38.641 38.487 -0.018 0.000 1.339 53 N HN 0.449 nan 8.380 nan 0.000 0.493 54 R N 0.340 120.868 120.500 0.046 0.000 2.881 54 R HA 0.268 4.608 4.340 0.001 0.000 0.331 54 R C -1.898 174.385 176.300 -0.029 0.000 1.207 54 R CA -1.180 54.925 56.100 0.009 0.000 1.265 54 R CB 0.999 31.310 30.300 0.018 0.000 1.351 54 R HN 0.190 nan 8.270 nan 0.000 0.613 55 P HA -0.194 nan 4.420 nan 0.000 0.223 55 P C 0.975 178.219 177.300 -0.094 0.000 1.151 55 P CA 1.167 64.225 63.100 -0.071 0.000 0.787 55 P CB 0.343 31.985 31.700 -0.095 0.000 0.788 56 E N 0.383 120.534 120.200 -0.081 0.000 2.338 56 E HA -0.058 4.292 4.350 0.001 0.000 0.197 56 E C 0.979 177.528 176.600 -0.086 0.000 1.007 56 E CA 0.891 57.241 56.400 -0.083 0.000 0.849 56 E CB -0.835 28.826 29.700 -0.065 0.000 0.774 56 E HN 0.128 nan 8.360 nan 0.000 0.506 57 V N 1.706 121.569 119.914 -0.086 0.000 2.940 57 V HA 0.229 4.350 4.120 0.001 0.000 0.366 57 V C 0.181 176.196 176.094 -0.132 0.000 1.353 57 V CA -0.288 61.951 62.300 -0.103 0.000 1.232 57 V CB -0.886 30.885 31.823 -0.087 0.000 1.278 57 V HN 0.202 nan 8.190 nan 0.000 0.546 58 R N 1.130 121.556 120.500 -0.124 0.000 3.651 58 R HA -0.199 4.141 4.340 0.001 0.000 0.292 58 R C 0.417 176.622 176.300 -0.158 0.000 1.161 58 R CA 0.616 56.639 56.100 -0.127 0.000 0.787 58 R CB -1.715 28.483 30.300 -0.169 0.000 1.249 58 R HN 0.589 nan 8.270 nan 0.000 0.476 59 N N -2.139 116.476 118.700 -0.141 0.000 2.708 59 N HA -0.200 4.540 4.740 0.001 0.000 0.249 59 N C 0.012 175.304 175.510 -0.364 0.000 1.097 59 N CA 1.437 54.371 53.050 -0.193 0.000 0.710 59 N CB -0.857 37.522 38.487 -0.180 0.000 1.032 59 N HN 0.633 nan 8.380 nan 0.000 0.551 60 A N 0.196 122.838 122.820 -0.296 0.000 2.386 60 A HA 0.470 4.791 4.320 0.001 0.000 0.248 60 A C 0.394 177.823 177.584 -0.259 0.000 1.082 60 A CA -0.279 51.520 52.037 -0.396 0.000 0.789 60 A CB 0.057 18.865 19.000 -0.320 0.000 1.025 60 A HN 0.301 nan 8.150 nan 0.000 0.490 61 F N 0.663 120.492 119.950 -0.202 0.000 2.420 61 F HA 0.699 5.226 4.527 0.001 0.000 0.342 61 F C 0.480 176.260 175.800 -0.033 0.000 1.113 61 F CA -1.200 56.752 58.000 -0.080 0.000 1.059 61 F CB 0.846 39.831 39.000 -0.025 0.000 1.128 61 F HN 0.762 nan 8.300 nan 0.000 0.475 62 R N 2.875 123.513 120.500 0.230 0.000 2.700 62 R HA 0.602 4.942 4.340 0.001 0.000 0.253 62 R C -2.436 173.990 176.300 0.209 0.000 1.091 62 R CA -1.735 54.470 56.100 0.176 0.000 1.104 62 R CB 0.146 30.516 30.300 0.117 0.000 1.202 62 R HN 0.282 nan 8.270 nan 0.000 0.532 63 P HA -0.219 nan 4.420 nan 0.000 0.216 63 P C 0.872 178.267 177.300 0.159 0.000 1.153 63 P CA 1.570 64.770 63.100 0.166 0.000 0.858 63 P CB -0.113 31.674 31.700 0.146 0.000 0.789 64 H N -0.774 118.343 119.070 0.078 0.000 2.387 64 H HA -0.088 4.468 4.556 0.001 0.000 0.299 64 H C 1.508 176.867 175.328 0.051 0.000 1.090 64 H CA 2.240 58.325 56.048 0.061 0.000 1.332 64 H CB -0.855 28.937 29.762 0.049 0.000 1.386 64 H HN -0.023 nan 8.280 nan 0.000 0.516 65 T N -0.232 114.301 114.554 -0.034 0.000 2.746 65 T HA -0.125 4.225 4.350 0.001 0.000 0.267 65 T C 2.259 176.884 174.700 -0.125 0.000 1.039 65 T CA 1.440 63.501 62.100 -0.066 0.000 1.142 65 T CB -0.521 68.446 68.868 0.165 0.000 0.866 65 T HN 0.167 nan 8.240 nan 0.000 0.444 66 V N 2.223 122.062 119.914 -0.124 0.000 2.295 66 V HA -0.172 3.948 4.120 0.001 0.000 0.246 66 V C 2.408 178.265 176.094 -0.395 0.000 1.049 66 V CA 1.671 63.779 62.300 -0.320 0.000 1.024 66 V CB -0.664 30.919 31.823 -0.400 0.000 0.648 66 V HN 0.383 nan 8.190 nan 0.000 0.447 67 D N 0.204 120.467 120.400 -0.228 0.000 2.116 67 D HA -0.197 4.444 4.640 0.001 0.000 0.193 67 D C 2.232 178.490 176.300 -0.070 0.000 0.998 67 D CA 1.645 55.614 54.000 -0.052 0.000 0.836 67 D CB -0.207 40.639 40.800 0.077 0.000 0.951 67 D HN 0.587 nan 8.370 nan 0.000 0.449 68 E N -0.115 119.967 120.200 -0.196 0.000 2.072 68 E HA -0.136 4.215 4.350 0.001 0.000 0.191 68 E C 2.122 178.613 176.600 -0.181 0.000 0.985 68 E CA 0.178 56.474 56.400 -0.173 0.000 0.801 68 E CB -0.094 29.448 29.700 -0.263 0.000 0.750 68 E HN 0.097 nan 8.360 nan 0.000 0.452 69 L N 0.494 121.574 121.223 -0.238 0.000 2.042 69 L HA -0.216 4.124 4.340 0.001 0.000 0.210 69 L C 2.189 178.914 176.870 -0.242 0.000 1.076 69 L CA 1.757 56.415 54.840 -0.304 0.000 0.749 69 L CB -0.731 41.133 42.059 -0.326 0.000 0.893 69 L HN 0.134 nan 8.230 nan 0.000 0.432 70 Y N 0.055 120.194 120.300 -0.267 0.000 2.145 70 Y HA -0.234 4.316 4.550 0.001 0.000 0.286 70 Y C 2.752 178.595 175.900 -0.095 0.000 1.145 70 Y CA 1.829 59.826 58.100 -0.172 0.000 1.148 70 Y CB -0.080 38.303 38.460 -0.128 0.000 0.981 70 Y HN 0.112 nan 8.280 nan 0.000 0.507 71 R N -0.779 119.810 120.500 0.148 0.000 2.096 71 R HA -0.160 4.181 4.340 0.001 0.000 0.235 71 R C 2.140 178.450 176.300 0.017 0.000 1.127 71 R CA 1.611 57.810 56.100 0.165 0.000 0.968 71 R CB -0.625 29.812 30.300 0.229 0.000 0.861 71 R HN 0.282 nan 8.270 nan 0.000 0.440 72 V N 1.290 121.058 119.914 -0.243 0.000 2.323 72 V HA -0.197 3.923 4.120 0.001 0.000 0.244 72 V C 2.284 178.017 176.094 -0.601 0.000 1.041 72 V CA 1.497 63.374 62.300 -0.705 0.000 1.025 72 V CB -0.301 30.956 31.823 -0.943 0.000 0.656 72 V HN 0.262 nan 8.190 nan 0.000 0.451 73 L N -0.098 120.854 121.223 -0.451 0.000 2.093 73 L HA -0.182 4.158 4.340 0.001 0.000 0.208 73 L C 2.343 179.051 176.870 -0.270 0.000 1.085 73 L CA 1.780 56.407 54.840 -0.356 0.000 0.755 73 L CB -0.596 41.252 42.059 -0.353 0.000 0.904 73 L HN 0.369 nan 8.230 nan 0.000 0.435 74 D N -0.886 119.333 120.400 -0.302 0.000 2.144 74 D HA -0.253 4.388 4.640 0.001 0.000 0.199 74 D C 2.171 178.463 176.300 -0.013 0.000 0.984 74 D CA 1.092 54.976 54.000 -0.193 0.000 0.834 74 D CB 0.002 40.676 40.800 -0.209 0.000 0.955 74 D HN 0.293 nan 8.370 nan 0.000 0.465 75 H N -0.084 118.974 119.070 -0.019 0.000 2.357 75 H HA -0.035 4.521 4.556 0.001 0.000 0.301 75 H C 1.793 177.177 175.328 0.093 0.000 1.082 75 H CA 1.675 57.792 56.048 0.116 0.000 1.342 75 H CB -0.047 29.903 29.762 0.314 0.000 1.389 75 H HN 0.175 nan 8.280 nan 0.000 0.511 76 A N 1.692 124.566 122.820 0.090 0.000 1.902 76 A HA -0.188 4.132 4.320 0.001 0.000 0.217 76 A C 2.610 180.187 177.584 -0.011 0.000 1.181 76 A CA 1.545 53.630 52.037 0.080 0.000 0.623 76 A CB -0.755 18.269 19.000 0.040 0.000 0.818 76 A HN 0.484 nan 8.150 nan 0.000 0.443 77 R N -0.682 119.791 120.500 -0.045 0.000 2.103 77 R HA -0.111 4.230 4.340 0.001 0.000 0.242 77 R C 1.560 177.842 176.300 -0.030 0.000 1.142 77 R CA 2.063 58.143 56.100 -0.034 0.000 0.960 77 R CB -0.276 29.998 30.300 -0.043 0.000 0.858 77 R HN 0.548 nan 8.270 nan 0.000 0.439 78 M N 0.358 119.920 119.600 -0.062 0.000 2.494 78 M HA 0.105 4.585 4.480 0.001 0.000 0.232 78 M C -0.253 175.978 176.300 -0.115 0.000 1.137 78 M CA 0.082 55.339 55.300 -0.072 0.000 1.012 78 M CB 1.005 33.569 32.600 -0.061 0.000 1.567 78 M HN -0.086 nan 8.290 nan 0.000 0.486 79 S N 1.830 117.458 115.700 -0.120 0.000 2.415 79 S HA 0.235 4.706 4.470 0.001 0.000 0.313 79 S C -1.846 172.738 174.600 -0.026 0.000 1.067 79 S CA -1.043 57.100 58.200 -0.095 0.000 1.099 79 S CB 0.696 63.854 63.200 -0.070 0.000 0.991 79 S HN 0.088 nan 8.310 nan 0.000 0.491 80 P HA -0.037 nan 4.420 nan 0.000 0.233 80 P C 0.659 177.963 177.300 0.007 0.000 1.167 80 P CA 0.578 63.676 63.100 -0.004 0.000 0.770 80 P CB 0.044 31.741 31.700 -0.005 0.000 0.837 81 D N -1.480 118.929 120.400 0.015 0.000 2.328 81 D HA 0.015 4.655 4.640 0.001 0.000 0.221 81 D C 0.027 176.349 176.300 0.036 0.000 1.072 81 D CA 0.012 54.027 54.000 0.024 0.000 0.850 81 D CB -0.262 40.556 40.800 0.030 0.000 0.922 81 D HN -0.014 nan 8.370 nan 0.000 0.516 82 V N 0.746 120.683 119.914 0.038 0.000 2.384 82 V HA 0.575 4.696 4.120 0.001 0.000 0.287 82 V C 1.222 177.339 176.094 0.039 0.000 1.020 82 V CA -0.398 61.936 62.300 0.057 0.000 0.850 82 V CB 1.620 33.492 31.823 0.083 0.000 0.987 82 V HN 0.231 nan 8.190 nan 0.000 0.436 83 G N 3.744 112.567 108.800 0.038 0.000 2.762 83 G HA2 0.288 4.248 3.960 0.001 0.000 0.209 83 G HA3 0.288 4.248 3.960 0.001 0.000 0.209 83 G C 0.172 175.090 174.900 0.030 0.000 1.134 83 G CA 0.275 45.389 45.100 0.022 0.000 0.781 83 G HN 0.493 nan 8.290 nan 0.000 0.528 84 V N 0.555 120.501 119.914 0.053 0.000 2.841 84 V HA 0.500 4.620 4.120 0.001 0.000 0.310 84 V C -0.920 175.225 176.094 0.085 0.000 1.090 84 V CA -0.758 61.579 62.300 0.062 0.000 0.930 84 V CB 2.458 34.324 31.823 0.072 0.000 1.014 84 V HN -0.102 nan 8.190 nan 0.000 0.425 85 V N 5.410 125.361 119.914 0.062 0.000 2.417 85 V HA 0.482 4.602 4.120 0.001 0.000 0.291 85 V C -0.291 175.831 176.094 0.047 0.000 1.024 85 V CA -0.495 61.839 62.300 0.057 0.000 0.861 85 V CB 1.663 33.489 31.823 0.005 0.000 0.985 85 V HN 0.617 nan 8.190 nan 0.000 0.436 86 L N 5.911 127.170 121.223 0.060 0.000 2.264 86 L HA 0.525 4.865 4.340 0.001 0.000 0.289 86 L C -0.579 176.281 176.870 -0.017 0.000 1.044 86 L CA -0.514 54.343 54.840 0.029 0.000 0.807 86 L CB 1.390 43.490 42.059 0.068 0.000 1.192 86 L HN 0.460 nan 8.230 nan 0.000 0.425 87 L N 3.898 125.109 121.223 -0.020 0.000 2.287 87 L HA 0.717 5.057 4.340 0.001 0.000 0.287 87 L C -0.183 176.739 176.870 0.086 0.000 1.022 87 L CA 0.632 55.479 54.840 0.012 0.000 0.814 87 L CB 1.739 43.819 42.059 0.036 0.000 1.217 87 L HN 0.632 nan 8.230 nan 0.000 0.420 88 T N 2.398 117.076 114.554 0.207 0.000 2.645 88 T HA 0.814 5.164 4.350 0.001 0.000 0.300 88 T C -0.952 174.068 174.700 0.535 0.000 1.210 88 T CA -0.170 62.133 62.100 0.340 0.000 1.034 88 T CB 1.272 70.208 68.868 0.113 0.000 1.537 88 T HN 0.825 nan 8.240 nan 0.000 0.492 89 G N 1.541 110.642 108.800 0.501 0.000 2.566 89 G HA2 0.571 4.532 3.960 0.001 0.000 0.311 89 G HA3 0.571 4.532 3.960 0.001 0.000 0.311 89 G C -0.996 174.045 174.900 0.235 0.000 1.322 89 G CA -0.555 44.766 45.100 0.369 0.000 0.969 89 G HN 0.619 nan 8.290 nan 0.000 0.490 90 N N -0.238 118.542 118.700 0.134 0.000 2.483 90 N HA 0.719 5.460 4.740 0.001 0.000 0.269 90 N C 0.525 176.109 175.510 0.122 0.000 1.209 90 N CA 0.405 53.503 53.050 0.081 0.000 0.969 90 N CB 1.882 40.345 38.487 -0.040 0.000 1.173 90 N HN 0.875 nan 8.380 nan 0.000 0.475 91 G N -0.251 108.629 108.800 0.133 0.000 2.561 91 G HA2 0.454 4.415 3.960 0.001 0.000 0.310 91 G HA3 0.454 4.415 3.960 0.001 0.000 0.310 91 G C -3.003 171.662 174.900 -0.390 0.000 1.292 91 G CA -0.533 44.461 45.100 -0.177 0.000 0.811 91 G HN 0.368 nan 8.290 nan 0.000 0.482 92 P HA 0.387 nan 4.420 nan 0.000 0.293 92 P C 0.007 176.965 177.300 -0.570 0.000 1.304 92 P CA -0.278 62.059 63.100 -1.271 0.000 0.767 92 P CB 1.017 31.831 31.700 -1.476 0.000 1.247 93 S N 0.905 116.326 115.700 -0.466 0.000 2.498 93 S HA 0.109 4.580 4.470 0.001 0.000 0.281 93 S C -1.234 173.232 174.600 -0.223 0.000 1.265 93 S CA -1.127 56.914 58.200 -0.264 0.000 1.071 93 S CB -0.477 62.597 63.200 -0.209 0.000 0.894 93 S HN 0.246 nan 8.310 nan 0.000 0.491 94 P HA -0.054 nan 4.420 nan 0.000 0.225 94 P C 0.926 178.166 177.300 -0.101 0.000 1.148 94 P CA 0.801 63.830 63.100 -0.120 0.000 0.779 94 P CB 0.230 31.877 31.700 -0.088 0.000 0.780 95 K N 0.108 120.446 120.400 -0.104 0.000 2.067 95 K HA -0.074 4.246 4.320 0.001 0.000 0.203 95 K C 0.898 177.447 176.600 -0.085 0.000 1.048 95 K CA 1.796 58.032 56.287 -0.085 0.000 0.954 95 K CB 0.110 32.560 32.500 -0.084 0.000 0.737 95 K HN 0.235 nan 8.250 nan 0.000 0.444 96 D N -3.007 117.329 120.400 -0.106 0.000 2.530 96 D HA 0.093 4.734 4.640 0.001 0.000 0.253 96 D C 0.750 176.979 176.300 -0.119 0.000 1.338 96 D CA 0.501 54.445 54.000 -0.092 0.000 0.806 96 D CB 0.408 41.165 40.800 -0.073 0.000 1.160 96 D HN 0.206 nan 8.370 nan 0.000 0.514 97 G N -0.134 108.552 108.800 -0.190 0.000 2.162 97 G HA2 -0.154 3.807 3.960 0.001 0.000 0.260 97 G HA3 -0.154 3.807 3.960 0.001 0.000 0.260 97 G C 0.743 175.404 174.900 -0.397 0.000 0.976 97 G CA 0.198 45.131 45.100 -0.278 0.000 0.655 97 G HN 0.818 nan 8.290 nan 0.000 0.533 98 G N -1.480 107.146 108.800 -0.290 0.000 2.651 98 G HA2 0.436 4.397 3.960 0.001 0.000 0.260 98 G HA3 0.436 4.397 3.960 0.001 0.000 0.260 98 G C -0.409 174.261 174.900 -0.383 0.000 1.216 98 G CA -0.469 44.505 45.100 -0.210 0.000 0.913 98 G HN 0.399 nan 8.290 nan 0.000 0.535 99 W N -0.726 120.518 121.300 -0.093 0.000 2.739 99 W HA 0.604 5.264 4.660 0.000 0.000 0.331 99 W C -0.078 176.489 176.519 0.081 0.000 1.049 99 W CA -0.535 56.753 57.345 -0.095 0.000 1.234 99 W CB 2.430 31.701 29.460 -0.315 0.000 1.404 99 W HN 0.720 nan 8.180 nan 0.000 0.477 100 A N 3.497 126.518 122.820 0.334 0.000 2.374 100 A HA 0.541 4.861 4.320 0.001 0.000 0.305 100 A C -0.539 177.197 177.584 0.254 0.000 1.053 100 A CA -0.549 51.647 52.037 0.266 0.000 0.726 100 A CB 0.824 19.895 19.000 0.117 0.000 1.229 100 A HN 0.732 nan 8.150 nan 0.000 0.431 101 F N 2.301 122.317 119.950 0.109 0.000 2.094 101 F HA 0.332 4.859 4.527 0.000 0.000 0.291 101 F C 0.635 176.457 175.800 0.036 0.000 1.109 101 F CA 0.418 58.474 58.000 0.094 0.000 1.221 101 F CB -0.001 39.011 39.000 0.022 0.000 1.014 101 F HN 0.793 nan 8.300 nan 0.000 0.473 102 C N 1.148 120.083 119.300 -0.608 0.000 3.178 102 C HA 0.425 4.885 4.460 0.001 0.000 0.428 102 C C 0.543 175.291 174.990 -0.403 0.000 0.967 102 C CA -0.217 58.278 59.018 -0.871 0.000 1.205 102 C CB 0.071 26.877 27.740 -1.557 0.000 1.584 102 C HN 0.604 nan 8.230 nan 0.000 0.591 103 S N 3.958 119.431 115.700 -0.379 0.000 2.572 103 S HA 0.574 5.044 4.470 0.001 0.000 0.228 103 S C 0.959 175.351 174.600 -0.347 0.000 0.963 103 S CA 1.144 59.190 58.200 -0.256 0.000 0.939 103 S CB -0.123 62.932 63.200 -0.241 0.000 0.804 103 S HN 2.729 nan 8.310 nan 0.000 0.480 104 G N 0.500 108.989 108.800 -0.517 0.000 2.568 104 G HA2 0.128 4.088 3.960 0.001 0.000 0.222 104 G HA3 0.128 4.088 3.960 0.001 0.000 0.222 104 G C 0.113 174.177 174.900 -1.393 0.000 1.321 104 G CA -0.549 44.099 45.100 -0.753 0.000 0.893 104 G HN 1.221 nan 8.290 nan 0.000 0.569 105 G N -0.169 107.918 108.800 -1.187 0.000 2.403 105 G HA2 0.478 4.438 3.960 0.001 0.000 0.259 105 G HA3 0.478 4.438 3.960 0.001 0.000 0.259 105 G C 0.160 174.766 174.900 -0.490 0.000 1.244 105 G CA 0.925 45.435 45.100 -0.984 0.000 0.849 105 G HN 0.757 nan 8.290 nan 0.000 0.532 136 I N 1.811 122.382 120.570 0.002 0.000 2.614 136 I HA -0.104 4.067 4.170 0.001 0.000 0.258 136 I C 1.961 178.070 176.117 -0.012 0.000 1.189 136 I CA 0.896 62.117 61.300 -0.132 0.000 1.462 136 I CB -0.391 37.449 38.000 -0.266 0.000 1.092 136 I HN 0.296 nan 8.210 nan 0.000 0.442 137 L N -0.329 120.927 121.223 0.055 0.000 2.083 137 L HA -0.213 4.128 4.340 0.001 0.000 0.209 137 L C 2.331 179.241 176.870 0.065 0.000 1.083 137 L CA 1.435 56.319 54.840 0.075 0.000 0.752 137 L CB -0.791 41.322 42.059 0.090 0.000 0.899 137 L HN 0.302 nan 8.230 nan 0.000 0.433 138 E N -0.303 119.963 120.200 0.109 0.000 2.110 138 E HA -0.175 4.176 4.350 0.001 0.000 0.193 138 E C 2.297 179.012 176.600 0.191 0.000 0.988 138 E CA 1.080 57.582 56.400 0.170 0.000 0.804 138 E CB -0.008 29.822 29.700 0.217 0.000 0.745 138 E HN 0.262 nan 8.360 nan 0.000 0.458 139 V N 1.376 121.364 119.914 0.124 0.000 2.358 139 V HA -0.283 3.837 4.120 0.001 0.000 0.246 139 V C 2.270 178.303 176.094 -0.101 0.000 1.047 139 V CA 1.757 64.062 62.300 0.008 0.000 1.035 139 V CB -0.472 31.297 31.823 -0.090 0.000 0.658 139 V HN 0.258 nan 8.190 nan 0.000 0.452 140 Q N -0.391 119.353 119.800 -0.094 0.000 2.061 140 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 140 Q C 2.507 178.287 176.000 -0.367 0.000 0.984 140 Q CA 1.829 57.522 55.803 -0.183 0.000 0.846 140 Q CB -0.241 28.438 28.738 -0.097 0.000 0.902 140 Q HN 0.584 nan 8.270 nan 0.000 0.421 141 R N 0.082 120.370 120.500 -0.354 0.000 2.092 141 R HA -0.134 4.207 4.340 0.001 0.000 0.231 141 R C 2.334 178.180 176.300 -0.758 0.000 1.119 141 R CA 0.917 56.569 56.100 -0.745 0.000 0.970 141 R CB -0.433 29.552 30.300 -0.525 0.000 0.864 141 R HN 0.189 nan 8.270 nan 0.000 0.440 142 L N 1.388 122.415 121.223 -0.327 0.000 2.042 142 L HA -0.143 4.197 4.340 0.001 0.000 0.210 142 L C 1.954 178.689 176.870 -0.225 0.000 1.076 142 L CA 1.626 56.325 54.840 -0.235 0.000 0.749 142 L CB -0.308 41.574 42.059 -0.295 0.000 0.893 142 L HN 0.100 nan 8.230 nan 0.000 0.432 143 I N -0.802 119.618 120.570 -0.250 0.000 2.179 143 I HA -0.289 3.881 4.170 0.001 0.000 0.242 143 I C 2.664 178.669 176.117 -0.186 0.000 1.088 143 I CA 1.370 62.558 61.300 -0.187 0.000 1.357 143 I CB -0.313 37.585 38.000 -0.170 0.000 1.051 143 I HN 0.270 nan 8.210 nan 0.000 0.409 144 R N 1.272 121.558 120.500 -0.357 0.000 2.081 144 R HA -0.123 4.217 4.340 0.001 0.000 0.235 144 R C 1.863 178.205 176.300 0.069 0.000 1.131 144 R CA 1.876 57.788 56.100 -0.314 0.000 0.960 144 R CB -0.605 29.275 30.300 -0.700 0.000 0.856 144 R HN 0.359 nan 8.270 nan 0.000 0.436 145 F N 0.494 120.471 119.950 0.045 0.000 2.754 145 F HA 0.185 4.712 4.527 0.001 0.000 0.297 145 F C 0.846 176.805 175.800 0.264 0.000 1.122 145 F CA -0.787 57.316 58.000 0.172 0.000 1.400 145 F CB -0.124 38.918 39.000 0.071 0.000 1.117 145 F HN 0.000 nan 8.300 nan 0.000 0.587 146 M N 2.417 122.173 119.600 0.261 0.000 2.238 146 M HA 0.222 4.702 4.480 0.001 0.000 0.347 146 M C -2.342 174.034 176.300 0.127 0.000 1.173 146 M CA -1.571 53.834 55.300 0.176 0.000 1.147 146 M CB 0.075 32.699 32.600 0.040 0.000 1.547 146 M HN -0.281 nan 8.290 nan 0.000 0.455 147 P HA 0.300 nan 4.420 nan 0.000 0.220 147 P C -1.312 175.914 177.300 -0.123 0.000 1.793 147 P CA 0.124 63.141 63.100 -0.139 0.000 0.917 147 P CB -0.116 31.589 31.700 0.008 0.000 1.755 148 K N -0.657 119.693 120.400 -0.084 0.000 2.508 148 K HA 0.457 4.777 4.320 0.001 0.000 0.260 148 K C -0.943 175.635 176.600 -0.037 0.000 0.949 148 K CA -0.897 55.363 56.287 -0.045 0.000 0.834 148 K CB 2.442 34.934 32.500 -0.014 0.000 1.365 148 K HN -0.260 nan 8.250 nan 0.000 0.437 149 V N 2.477 122.383 119.914 -0.013 0.000 2.530 149 V HA 0.261 4.382 4.120 0.001 0.000 0.282 149 V C -0.501 175.601 176.094 0.013 0.000 1.048 149 V CA -0.630 61.673 62.300 0.005 0.000 0.997 149 V CB 1.254 33.093 31.823 0.027 0.000 0.987 149 V HN 0.410 nan 8.190 nan 0.000 0.477 150 V N 6.777 126.694 119.914 0.006 0.000 2.384 150 V HA 0.476 4.596 4.120 0.001 0.000 0.287 150 V C -0.092 176.006 176.094 0.006 0.000 1.020 150 V CA -0.383 61.916 62.300 -0.001 0.000 0.850 150 V CB 1.537 33.345 31.823 -0.024 0.000 0.987 150 V HN 0.643 nan 8.190 nan 0.000 0.436 151 I N 4.206 124.780 120.570 0.007 0.000 2.339 151 I HA 0.311 4.481 4.170 0.001 0.000 0.290 151 I C 0.126 176.210 176.117 -0.056 0.000 0.994 151 I CA -0.258 61.034 61.300 -0.013 0.000 1.191 151 I CB 1.472 39.473 38.000 0.001 0.000 1.343 151 I HN 0.604 nan 8.210 nan 0.000 0.458 152 C N 8.161 127.410 119.300 -0.085 0.000 2.482 152 C HA 0.376 4.836 4.460 0.001 0.000 0.378 152 C C 0.334 175.177 174.990 -0.245 0.000 1.284 152 C CA -0.479 58.428 59.018 -0.185 0.000 1.826 152 C CB -0.889 26.749 27.740 -0.171 0.000 2.473 152 C HN 0.606 nan 8.230 nan 0.000 0.562 153 L N 7.589 128.652 121.223 -0.267 0.000 2.272 153 L HA 0.345 4.686 4.340 0.001 0.000 0.284 153 L C -0.128 176.559 176.870 -0.305 0.000 1.045 153 L CA -0.391 54.307 54.840 -0.236 0.000 0.842 153 L CB 0.924 42.900 42.059 -0.138 0.000 1.224 153 L HN 0.401 nan 8.230 nan 0.000 0.430 154 V N 4.277 124.000 119.914 -0.319 0.000 2.356 154 V HA 0.056 4.177 4.120 0.001 0.000 0.258 154 V C 1.064 177.076 176.094 -0.138 0.000 1.065 154 V CA -0.371 61.728 62.300 -0.335 0.000 0.935 154 V CB 0.570 32.151 31.823 -0.403 0.000 1.061 154 V HN 0.829 nan 8.190 nan 0.000 0.484 155 N N 3.809 122.515 118.700 0.010 0.000 2.236 155 N HA 0.231 4.971 4.740 0.001 0.000 0.196 155 N C 0.414 176.031 175.510 0.179 0.000 1.114 155 N CA 0.581 53.670 53.050 0.064 0.000 0.859 155 N CB 1.867 40.404 38.487 0.084 0.000 0.982 155 N HN 0.628 nan 8.380 nan 0.000 0.493 156 G N -0.289 108.584 108.800 0.122 0.000 2.500 156 G HA2 0.266 4.227 3.960 0.001 0.000 0.299 156 G HA3 0.266 4.227 3.960 0.001 0.000 0.299 156 G C -1.945 172.933 174.900 -0.037 0.000 1.242 156 G CA -1.103 44.077 45.100 0.133 0.000 0.859 156 G HN 0.124 nan 8.290 nan 0.000 0.481 157 W N 1.079 122.395 121.300 0.027 0.000 2.343 157 W HA 0.432 5.092 4.660 0.001 0.000 0.337 157 W C 0.595 177.084 176.519 -0.050 0.000 1.320 157 W CA 1.266 58.583 57.345 -0.047 0.000 1.290 157 W CB 0.682 30.120 29.460 -0.037 0.000 1.206 157 W HN 0.673 nan 8.180 nan 0.000 0.565 158 A N 3.572 126.444 122.820 0.086 0.000 2.483 158 A HA 0.821 5.142 4.320 0.001 0.000 0.308 158 A C -0.798 176.964 177.584 0.297 0.000 1.291 158 A CA -0.518 51.629 52.037 0.183 0.000 0.774 158 A CB 0.328 19.311 19.000 -0.030 0.000 1.134 158 A HN 0.696 nan 8.150 nan 0.000 0.471 159 A N 1.701 124.668 122.820 0.246 0.000 2.386 159 A HA 0.916 5.236 4.320 0.001 0.000 0.311 159 A C 0.884 178.532 177.584 0.107 0.000 1.068 159 A CA 0.248 52.399 52.037 0.190 0.000 0.743 159 A CB 0.776 19.844 19.000 0.113 0.000 1.258 159 A HN 2.687 nan 8.150 nan 0.000 0.429 160 G N 1.389 110.240 108.800 0.084 0.000 2.583 160 G HA2 -0.046 3.914 3.960 0.001 0.000 0.292 160 G HA3 -0.046 3.914 3.960 0.001 0.000 0.292 160 G C 1.403 176.400 174.900 0.162 0.000 1.203 160 G CA 1.035 46.169 45.100 0.056 0.000 0.987 160 G HN 2.129 nan 8.290 nan 0.000 0.554 161 G N 0.424 109.307 108.800 0.139 0.000 2.462 161 G HA2 0.172 4.133 3.960 0.001 0.000 0.220 161 G HA3 0.172 4.133 3.960 0.001 0.000 0.220 161 G C 1.862 176.970 174.900 0.348 0.000 1.121 161 G CA 2.087 47.367 45.100 0.301 0.000 0.758 161 G HN 1.792 nan 8.290 nan 0.000 0.559 162 G N -0.476 108.448 108.800 0.206 0.000 2.418 162 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 162 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 162 G C 1.580 176.744 174.900 0.440 0.000 1.158 162 G CA 1.132 46.344 45.100 0.188 0.000 0.771 162 G HN 0.512 nan 8.290 nan 0.000 0.545 163 H N 0.938 120.205 119.070 0.328 0.000 2.352 163 H HA -0.062 4.495 4.556 0.001 0.000 0.299 163 H C 2.687 178.273 175.328 0.431 0.000 1.097 163 H CA 1.722 58.036 56.048 0.444 0.000 1.311 163 H CB -0.074 29.878 29.762 0.315 0.000 1.377 163 H HN 0.315 nan 8.280 nan 0.000 0.504 164 S N 0.534 116.492 115.700 0.429 0.000 2.383 164 S HA -0.081 4.390 4.470 0.001 0.000 0.227 164 S C 2.508 177.260 174.600 0.252 0.000 1.026 164 S CA 0.739 59.148 58.200 0.348 0.000 0.981 164 S CB -0.163 63.257 63.200 0.366 0.000 0.818 164 S HN 0.316 nan 8.310 nan 0.000 0.472 165 L N 0.869 122.274 121.223 0.304 0.000 2.046 165 L HA -0.177 4.164 4.340 0.001 0.000 0.208 165 L C 2.555 179.583 176.870 0.263 0.000 1.077 165 L CA 1.825 56.839 54.840 0.290 0.000 0.747 165 L CB -0.677 41.638 42.059 0.426 0.000 0.896 165 L HN 0.496 nan 8.230 nan 0.000 0.432 166 H N -0.802 118.408 119.070 0.234 0.000 2.387 166 H HA -0.118 4.439 4.556 0.001 0.000 0.299 166 H C 1.970 177.319 175.328 0.034 0.000 1.090 166 H CA 1.799 57.880 56.048 0.055 0.000 1.332 166 H CB -0.493 29.279 29.762 0.016 0.000 1.386 166 H HN 0.013 nan 8.280 nan 0.000 0.516 167 V N 0.277 119.853 119.914 -0.563 0.000 2.343 167 V HA -0.208 3.912 4.120 0.001 0.000 0.247 167 V C 2.612 178.691 176.094 -0.025 0.000 1.051 167 V CA 1.528 63.543 62.300 -0.474 0.000 1.036 167 V CB -0.630 31.109 31.823 -0.141 0.000 0.654 167 V HN 0.468 nan 8.190 nan 0.000 0.451 168 V N -0.616 119.342 119.914 0.073 0.000 2.970 168 V HA -0.109 4.012 4.120 0.001 0.000 0.260 168 V C 1.354 177.453 176.094 0.008 0.000 1.100 168 V CA 0.430 62.764 62.300 0.057 0.000 1.122 168 V CB -0.349 31.391 31.823 -0.138 0.000 0.721 168 V HN 0.647 nan 8.190 nan 0.000 0.483 169 C N 1.353 120.656 119.300 0.005 0.000 2.703 169 C HA 0.038 4.498 4.460 0.001 0.000 0.411 169 C C 1.956 176.963 174.990 0.029 0.000 1.290 169 C CA -0.286 58.733 59.018 0.001 0.000 2.054 169 C CB 0.084 27.825 27.740 0.002 0.000 2.732 169 C HN 0.582 nan 8.230 nan 0.000 0.650 170 D N 0.439 120.850 120.400 0.020 0.000 2.144 170 D HA -0.015 4.626 4.640 0.001 0.000 0.199 170 D C 0.279 176.587 176.300 0.015 0.000 0.984 170 D CA 1.452 55.468 54.000 0.026 0.000 0.834 170 D CB 0.165 40.974 40.800 0.014 0.000 0.955 170 D HN 0.457 nan 8.370 nan 0.000 0.465 171 L N -0.737 120.499 121.223 0.022 0.000 2.393 171 L HA 0.376 4.716 4.340 0.001 0.000 0.260 171 L C -0.573 176.288 176.870 -0.014 0.000 1.002 171 L CA -0.525 54.331 54.840 0.027 0.000 0.818 171 L CB 2.753 44.873 42.059 0.102 0.000 1.369 171 L HN -0.356 nan 8.230 nan 0.000 0.412 172 T N 2.617 117.146 114.554 -0.041 0.000 2.879 172 T HA 0.626 4.976 4.350 0.001 0.000 0.290 172 T C -0.641 173.935 174.700 -0.208 0.000 0.993 172 T CA -0.412 61.651 62.100 -0.062 0.000 0.975 172 T CB 1.310 70.250 68.868 0.120 0.000 0.981 172 T HN 0.242 nan 8.240 nan 0.000 0.439 173 L N 2.455 123.504 121.223 -0.291 0.000 2.334 173 L HA 0.917 5.258 4.340 0.001 0.000 0.276 173 L C -0.029 176.701 176.870 -0.232 0.000 1.014 173 L CA -1.039 53.577 54.840 -0.374 0.000 0.815 173 L CB 1.680 43.419 42.059 -0.534 0.000 1.268 173 L HN 0.714 nan 8.230 nan 0.000 0.428 174 A N 1.269 123.977 122.820 -0.187 0.000 2.475 174 A HA 0.585 4.906 4.320 0.001 0.000 0.301 174 A C -0.529 176.997 177.584 -0.097 0.000 1.059 174 A CA -0.513 51.469 52.037 -0.091 0.000 0.710 174 A CB 1.925 20.974 19.000 0.082 0.000 1.288 174 A HN 0.571 nan 8.150 nan 0.000 0.408 175 S N 1.180 116.838 115.700 -0.070 0.000 2.465 175 S HA 0.124 4.594 4.470 0.001 0.000 0.280 175 S C 1.314 175.885 174.600 -0.048 0.000 1.232 175 S CA -0.130 58.051 58.200 -0.033 0.000 1.066 175 S CB 0.151 63.425 63.200 0.123 0.000 0.929 175 S HN 0.781 nan 8.310 nan 0.000 0.494 176 R N 3.329 123.782 120.500 -0.078 0.000 2.094 176 R HA -0.166 4.175 4.340 0.001 0.000 0.239 176 R C 1.523 177.723 176.300 -0.166 0.000 1.137 176 R CA 2.438 58.476 56.100 -0.103 0.000 0.943 176 R CB -0.226 30.012 30.300 -0.103 0.000 0.850 176 R HN 0.730 nan 8.270 nan 0.000 0.433 177 E N -1.438 118.605 120.200 -0.261 0.000 2.107 177 E HA -0.130 4.220 4.350 0.001 0.000 0.191 177 E C 0.982 177.196 176.600 -0.644 0.000 0.982 177 E CA 1.390 57.469 56.400 -0.536 0.000 0.809 177 E CB 0.113 29.304 29.700 -0.848 0.000 0.756 177 E HN 0.532 nan 8.360 nan 0.000 0.459 178 Y N -1.178 118.989 120.300 -0.222 0.000 2.432 178 Y HA 0.463 5.014 4.550 0.002 0.000 0.252 178 Y C 0.395 176.134 175.900 -0.269 0.000 1.097 178 Y CA -0.419 57.527 58.100 -0.257 0.000 1.250 178 Y CB 0.741 38.953 38.460 -0.413 0.000 1.245 178 Y HN -0.113 nan 8.280 nan 0.000 0.522 179 A N 1.973 124.734 122.820 -0.098 0.000 2.520 179 A HA 0.433 4.753 4.320 0.001 0.000 0.245 179 A C 0.077 177.438 177.584 -0.371 0.000 1.072 179 A CA 0.117 52.001 52.037 -0.256 0.000 0.761 179 A CB 0.141 19.047 19.000 -0.156 0.000 1.004 179 A HN 0.223 nan 8.150 nan 0.000 0.499 180 R N 1.752 121.855 120.500 -0.661 0.000 2.514 180 R HA 0.389 4.730 4.340 0.001 0.000 0.296 180 R C -1.967 174.006 176.300 -0.544 0.000 1.012 180 R CA -0.217 55.470 56.100 -0.688 0.000 0.897 180 R CB 1.412 30.709 30.300 -1.671 0.000 1.184 180 R HN 0.626 nan 8.270 nan 0.000 0.440 181 F N 1.777 121.712 119.950 -0.026 0.000 2.427 181 F HA 0.499 5.026 4.527 0.000 0.000 0.346 181 F C 0.561 176.506 175.800 0.242 0.000 1.120 181 F CA -0.434 57.696 58.000 0.216 0.000 1.033 181 F CB 1.744 40.895 39.000 0.253 0.000 1.126 181 F HN 0.082 nan 8.300 nan 0.000 0.462 182 K N 2.323 122.941 120.400 0.363 0.000 2.565 182 K HA 0.278 4.599 4.320 0.001 0.000 0.251 182 K C -1.536 175.030 176.600 -0.056 0.000 0.956 182 K CA -0.868 55.531 56.287 0.186 0.000 0.809 182 K CB 1.693 34.386 32.500 0.323 0.000 1.267 182 K HN 0.440 nan 8.250 nan 0.000 0.438 183 Q N 2.388 122.029 119.800 -0.265 0.000 2.466 183 Q HA 0.180 4.521 4.340 0.001 0.000 0.242 183 Q C -0.042 175.819 176.000 -0.232 0.000 1.046 183 Q CA -0.092 55.446 55.803 -0.442 0.000 0.841 183 Q CB 0.955 29.091 28.738 -1.004 0.000 1.193 183 Q HN 0.701 nan 8.270 nan 0.000 0.508 184 T N -0.608 113.884 114.554 -0.104 0.000 3.107 184 T HA 0.059 4.409 4.350 0.001 0.000 0.249 184 T C 0.740 175.439 174.700 -0.001 0.000 1.096 184 T CA 0.066 62.143 62.100 -0.039 0.000 1.012 184 T CB 0.199 69.043 68.868 -0.039 0.000 0.977 184 T HN 0.333 nan 8.240 nan 0.000 0.527 185 D N 2.748 123.158 120.400 0.016 0.000 2.133 185 D HA -0.130 4.511 4.640 0.001 0.000 0.192 185 D C 2.297 178.675 176.300 0.131 0.000 1.001 185 D CA 1.798 55.854 54.000 0.092 0.000 0.844 185 D CB -0.511 40.405 40.800 0.193 0.000 0.944 185 D HN 0.581 nan 8.370 nan 0.000 0.447 186 A N 0.913 123.835 122.820 0.170 0.000 2.067 186 A HA -0.164 4.157 4.320 0.001 0.000 0.219 186 A C 1.670 179.328 177.584 0.122 0.000 1.158 186 A CA 1.332 53.484 52.037 0.190 0.000 0.661 186 A CB -0.229 18.909 19.000 0.231 0.000 0.801 186 A HN 0.058 nan 8.150 nan 0.000 0.452 187 D N -0.139 120.309 120.400 0.080 0.000 2.190 187 D HA -0.134 4.506 4.640 0.001 0.000 0.200 187 D C 1.684 178.009 176.300 0.041 0.000 0.992 187 D CA 2.007 56.036 54.000 0.048 0.000 0.854 187 D CB -0.216 40.594 40.800 0.018 0.000 0.936 187 D HN 0.543 nan 8.370 nan 0.000 0.462 188 V N -4.019 115.923 119.914 0.045 0.000 3.214 188 V HA 0.592 4.713 4.120 0.001 0.000 0.330 188 V C 1.210 177.341 176.094 0.061 0.000 1.403 188 V CA 0.243 62.564 62.300 0.036 0.000 1.143 188 V CB 0.163 31.991 31.823 0.008 0.000 1.098 188 V HN 0.177 nan 8.190 nan 0.000 0.463 189 G N 0.073 108.933 108.800 0.100 0.000 2.143 189 G HA2 -0.267 3.693 3.960 0.001 0.000 0.248 189 G HA3 -0.267 3.693 3.960 0.001 0.000 0.248 189 G C 0.211 175.223 174.900 0.187 0.000 0.991 189 G CA 0.552 45.737 45.100 0.141 0.000 0.689 189 G HN 0.961 nan 8.290 nan 0.000 0.522 190 S N -0.678 115.117 115.700 0.159 0.000 2.745 190 S HA 0.973 5.443 4.470 0.001 0.000 0.292 190 S C -0.437 174.328 174.600 0.274 0.000 1.133 190 S CA 0.057 58.309 58.200 0.087 0.000 0.998 190 S CB 0.878 64.083 63.200 0.009 0.000 1.087 190 S HN 1.473 nan 8.310 nan 0.000 0.551 191 F N 0.059 120.093 119.950 0.141 0.000 2.690 191 F HA 0.455 4.982 4.527 0.001 0.000 0.311 191 F C -1.335 174.580 175.800 0.191 0.000 1.111 191 F CA -1.144 56.974 58.000 0.196 0.000 1.003 191 F CB 0.822 39.920 39.000 0.162 0.000 1.283 191 F HN 0.378 nan 8.300 nan 0.000 0.442 192 D N 1.908 122.556 120.400 0.412 0.000 2.428 192 D HA 0.335 4.976 4.640 0.001 0.000 0.221 192 D C 0.638 177.114 176.300 0.294 0.000 1.123 192 D CA -0.052 54.134 54.000 0.309 0.000 0.869 192 D CB 1.643 42.656 40.800 0.356 0.000 1.032 192 D HN 0.934 nan 8.370 nan 0.000 0.506 193 G N 2.317 111.307 108.800 0.317 0.000 3.371 193 G HA2 0.328 4.289 3.960 0.001 0.000 0.248 193 G HA3 0.328 4.289 3.960 0.001 0.000 0.248 193 G C 0.678 175.624 174.900 0.077 0.000 1.161 193 G CA 0.150 45.379 45.100 0.216 0.000 0.796 193 G HN 0.518 nan 8.290 nan 0.000 0.539 194 G N -0.262 108.583 108.800 0.075 0.000 3.414 194 G HA2 0.288 4.248 3.960 0.001 0.000 0.196 194 G HA3 0.288 4.248 3.960 0.001 0.000 0.196 194 G C 0.701 175.575 174.900 -0.043 0.000 1.486 194 G CA -0.314 44.778 45.100 -0.014 0.000 0.811 194 G HN 0.103 nan 8.290 nan 0.000 0.704 195 Y N 1.373 121.733 120.300 0.100 0.000 2.333 195 Y HA -0.022 4.529 4.550 0.001 0.000 0.290 195 Y C 2.940 178.970 175.900 0.216 0.000 1.144 195 Y CA 1.160 59.346 58.100 0.143 0.000 1.228 195 Y CB -0.089 38.413 38.460 0.070 0.000 0.985 195 Y HN 0.376 nan 8.280 nan 0.000 0.542 196 G N -0.964 108.050 108.800 0.358 0.000 2.432 196 G HA2 -0.236 3.724 3.960 0.001 0.000 0.219 196 G HA3 -0.236 3.724 3.960 0.001 0.000 0.219 196 G C 1.637 176.783 174.900 0.410 0.000 1.135 196 G CA 1.438 46.798 45.100 0.435 0.000 0.767 196 G HN 0.490 nan 8.290 nan 0.000 0.550 197 S N 0.144 115.870 115.700 0.044 0.000 2.877 197 S HA 0.464 4.934 4.470 0.001 0.000 0.230 197 S C 2.561 177.057 174.600 -0.173 0.000 0.999 197 S CA 0.995 58.938 58.200 -0.429 0.000 0.866 197 S CB -0.477 62.126 63.200 -0.995 0.000 0.819 197 S HN 0.466 nan 8.310 nan 0.000 0.607 198 A N 0.969 123.717 122.820 -0.120 0.000 1.917 198 A HA -0.090 4.230 4.320 0.001 0.000 0.219 198 A C 2.042 179.664 177.584 0.064 0.000 1.182 198 A CA 1.805 53.812 52.037 -0.051 0.000 0.633 198 A CB -1.286 17.672 19.000 -0.069 0.000 0.819 198 A HN 0.697 nan 8.150 nan 0.000 0.448 199 Y N -0.798 119.494 120.300 -0.014 0.000 2.337 199 Y HA -0.013 4.537 4.550 0.001 0.000 0.293 199 Y C 1.992 177.931 175.900 0.066 0.000 1.123 199 Y CA 0.970 59.111 58.100 0.068 0.000 1.201 199 Y CB -0.004 38.599 38.460 0.239 0.000 1.011 199 Y HN 0.274 nan 8.280 nan 0.000 0.545 200 L N 1.012 122.246 121.223 0.017 0.000 2.079 200 L HA -0.184 4.156 4.340 0.001 0.000 0.210 200 L C 2.308 179.134 176.870 -0.073 0.000 1.081 200 L CA 2.152 56.963 54.840 -0.049 0.000 0.752 200 L CB -0.981 41.169 42.059 0.152 0.000 0.896 200 L HN 0.244 nan 8.230 nan 0.000 0.433 201 A N -0.907 121.887 122.820 -0.043 0.000 2.067 201 A HA -0.098 4.223 4.320 0.001 0.000 0.219 201 A C 2.074 179.627 177.584 -0.052 0.000 1.158 201 A CA 0.897 52.912 52.037 -0.036 0.000 0.661 201 A CB -0.457 18.518 19.000 -0.042 0.000 0.801 201 A HN 0.448 nan 8.150 nan 0.000 0.452 202 R N -0.352 120.095 120.500 -0.088 0.000 2.313 202 R HA 0.058 4.398 4.340 0.001 0.000 0.199 202 R C 1.098 177.298 176.300 -0.167 0.000 0.958 202 R CA 0.685 56.732 56.100 -0.089 0.000 1.047 202 R CB -0.121 30.174 30.300 -0.009 0.000 0.955 202 R HN 0.741 nan 8.270 nan 0.000 0.481 203 Q N -0.561 119.120 119.800 -0.199 0.000 2.548 203 Q HA 0.031 4.372 4.340 0.001 0.000 0.230 203 Q C 1.752 177.701 176.000 -0.086 0.000 0.899 203 Q CA 0.578 56.272 55.803 -0.183 0.000 0.936 203 Q CB 0.620 29.204 28.738 -0.256 0.000 1.114 203 Q HN 0.201 nan 8.270 nan 0.000 0.606 204 V N -3.052 116.836 119.914 -0.043 0.000 3.643 204 V HA 0.536 4.657 4.120 0.001 0.000 0.280 204 V C 0.632 176.803 176.094 0.128 0.000 1.351 204 V CA 0.376 62.711 62.300 0.059 0.000 1.073 204 V CB -0.051 31.807 31.823 0.058 0.000 0.863 204 V HN 0.324 nan 8.190 nan 0.000 0.436 205 G N 0.365 109.184 108.800 0.031 0.000 2.730 205 G HA2 -0.161 3.800 3.960 0.001 0.000 0.686 205 G HA3 -0.161 3.800 3.960 0.001 0.000 0.686 205 G C -0.028 174.862 174.900 -0.017 0.000 1.343 205 G CA 0.165 45.260 45.100 -0.010 0.000 0.826 205 G HN 0.191 nan 8.290 nan 0.000 0.582 206 Q N -0.127 119.645 119.800 -0.047 0.000 2.170 206 Q HA -0.071 4.269 4.340 0.001 0.000 0.203 206 Q C 2.658 178.628 176.000 -0.050 0.000 0.976 206 Q CA 1.633 57.410 55.803 -0.045 0.000 0.858 206 Q CB -0.128 28.586 28.738 -0.040 0.000 0.907 206 Q HN 0.641 nan 8.270 nan 0.000 0.433 207 K N -0.054 120.275 120.400 -0.118 0.000 2.001 207 K HA -0.045 4.275 4.320 0.001 0.000 0.208 207 K C 2.135 178.716 176.600 -0.030 0.000 1.048 207 K CA 0.891 57.100 56.287 -0.130 0.000 0.932 207 K CB -0.438 31.882 32.500 -0.301 0.000 0.715 207 K HN 0.241 nan 8.250 nan 0.000 0.437 208 F N 1.249 121.189 119.950 -0.016 0.000 2.171 208 F HA -0.194 4.334 4.527 0.001 0.000 0.300 208 F C 2.559 178.335 175.800 -0.040 0.000 1.090 208 F CA 0.519 58.498 58.000 -0.037 0.000 1.293 208 F CB -0.211 38.743 39.000 -0.076 0.000 1.013 208 F HN 0.064 nan 8.300 nan 0.000 0.486 209 A N 0.470 123.377 122.820 0.146 0.000 1.898 209 A HA -0.175 4.145 4.320 0.001 0.000 0.216 209 A C 2.143 179.751 177.584 0.041 0.000 1.181 209 A CA 1.354 53.448 52.037 0.095 0.000 0.620 209 A CB -0.620 18.394 19.000 0.024 0.000 0.819 209 A HN 0.273 nan 8.150 nan 0.000 0.442 210 R N -0.597 119.865 120.500 -0.062 0.000 2.081 210 R HA -0.147 4.193 4.340 0.001 0.000 0.235 210 R C 2.334 178.572 176.300 -0.104 0.000 1.131 210 R CA 1.477 57.395 56.100 -0.304 0.000 0.960 210 R CB -0.302 29.944 30.300 -0.091 0.000 0.856 210 R HN 0.819 nan 8.270 nan 0.000 0.436 211 E N 1.187 121.469 120.200 0.138 0.000 2.038 211 E HA -0.228 4.122 4.350 0.001 0.000 0.195 211 E C 1.938 178.678 176.600 0.234 0.000 1.000 211 E CA 1.400 57.947 56.400 0.245 0.000 0.803 211 E CB -0.114 29.758 29.700 0.286 0.000 0.750 211 E HN 0.274 nan 8.360 nan 0.000 0.448 212 I N 0.006 120.679 120.570 0.172 0.000 2.151 212 I HA -0.294 3.876 4.170 0.001 0.000 0.243 212 I C 2.178 178.340 176.117 0.074 0.000 1.080 212 I CA 1.385 62.760 61.300 0.124 0.000 1.339 212 I CB -0.271 37.725 38.000 -0.006 0.000 1.039 212 I HN 0.161 nan 8.210 nan 0.000 0.409 213 F N -0.379 119.537 119.950 -0.058 0.000 2.179 213 F HA -0.040 4.487 4.527 0.001 0.000 0.292 213 F C 2.164 178.002 175.800 0.063 0.000 1.089 213 F CA 1.371 59.336 58.000 -0.060 0.000 1.295 213 F CB -0.533 38.349 39.000 -0.197 0.000 1.041 213 F HN -0.107 nan 8.300 nan 0.000 0.487 214 F N -0.862 119.252 119.950 0.273 0.000 2.186 214 F HA -0.188 4.339 4.527 0.000 0.000 0.299 214 F C 1.869 177.746 175.800 0.128 0.000 1.090 214 F CA 0.428 58.533 58.000 0.174 0.000 1.307 214 F CB -0.273 38.806 39.000 0.132 0.000 1.019 214 F HN -0.079 nan 8.300 nan 0.000 0.489 215 L N -0.739 120.671 121.223 0.312 0.000 2.354 215 L HA 0.248 4.588 4.340 0.001 0.000 0.212 215 L C 1.825 178.776 176.870 0.135 0.000 1.091 215 L CA 1.004 55.963 54.840 0.199 0.000 0.828 215 L CB -0.839 41.329 42.059 0.181 0.000 0.973 215 L HN 0.215 nan 8.230 nan 0.000 0.461 216 G N 0.345 109.219 108.800 0.124 0.000 2.198 216 G HA2 -0.323 3.638 3.960 0.001 0.000 0.260 216 G HA3 -0.323 3.638 3.960 0.001 0.000 0.260 216 G C 0.497 175.428 174.900 0.050 0.000 1.025 216 G CA 0.171 45.304 45.100 0.055 0.000 0.769 216 G HN 0.309 nan 8.290 nan 0.000 0.507 217 R N -0.325 120.205 120.500 0.050 0.000 2.707 217 R HA 0.491 4.831 4.340 0.001 0.000 0.270 217 R C 0.345 176.533 176.300 -0.187 0.000 1.083 217 R CA 0.258 56.276 56.100 -0.135 0.000 1.182 217 R CB 0.376 30.466 30.300 -0.351 0.000 1.084 217 R HN 0.156 nan 8.270 nan 0.000 0.528 218 T N 1.744 116.162 114.554 -0.228 0.000 2.799 218 T HA 0.344 4.695 4.350 0.001 0.000 0.286 218 T C -0.953 173.541 174.700 -0.344 0.000 0.973 218 T CA -0.176 61.870 62.100 -0.091 0.000 1.035 218 T CB 0.298 69.192 68.868 0.043 0.000 0.932 218 T HN 0.254 nan 8.240 nan 0.000 0.469 219 Y N 0.946 121.294 120.300 0.080 0.000 2.524 219 Y HA 0.492 5.043 4.550 0.001 0.000 0.344 219 Y C 1.188 177.146 175.900 0.097 0.000 1.012 219 Y CA -1.130 57.007 58.100 0.060 0.000 1.068 219 Y CB 1.434 39.916 38.460 0.038 0.000 1.249 219 Y HN 0.679 nan 8.280 nan 0.000 0.468 220 T N -1.848 112.814 114.554 0.180 0.000 2.824 220 T HA 0.502 4.852 4.350 0.001 0.000 0.277 220 T C 1.274 176.074 174.700 0.167 0.000 0.975 220 T CA -0.153 62.020 62.100 0.122 0.000 0.966 220 T CB 1.277 70.159 68.868 0.022 0.000 1.054 220 T HN 0.784 nan 8.240 nan 0.000 0.533 221 A N 0.485 123.395 122.820 0.149 0.000 1.883 221 A HA -0.092 4.228 4.320 0.001 0.000 0.217 221 A C 2.347 179.936 177.584 0.008 0.000 1.186 221 A CA 1.375 53.485 52.037 0.121 0.000 0.624 221 A CB -0.935 18.099 19.000 0.056 0.000 0.822 221 A HN 0.904 nan 8.150 nan 0.000 0.444 222 E N -0.210 119.997 120.200 0.011 0.000 2.110 222 E HA -0.209 4.142 4.350 0.001 0.000 0.193 222 E C 2.202 178.810 176.600 0.012 0.000 0.988 222 E CA 1.416 57.832 56.400 0.028 0.000 0.804 222 E CB -0.333 29.372 29.700 0.009 0.000 0.745 222 E HN 0.796 nan 8.360 nan 0.000 0.458 223 Q N -0.480 119.316 119.800 -0.008 0.000 2.119 223 Q HA -0.020 4.320 4.340 0.001 0.000 0.201 223 Q C 2.099 177.996 176.000 -0.172 0.000 0.972 223 Q CA 0.885 56.662 55.803 -0.044 0.000 0.847 223 Q CB 0.033 28.824 28.738 0.087 0.000 0.903 223 Q HN 0.165 nan 8.270 nan 0.000 0.433 224 M N -0.613 118.858 119.600 -0.216 0.000 2.319 224 M HA -0.104 4.376 4.480 0.001 0.000 0.265 224 M C 1.841 177.978 176.300 -0.271 0.000 1.068 224 M CA 1.385 56.449 55.300 -0.393 0.000 1.118 224 M CB -0.588 31.553 32.600 -0.766 0.000 1.395 224 M HN 0.276 nan 8.290 nan 0.000 0.435 225 H N 0.341 119.265 119.070 -0.243 0.000 2.395 225 H HA -0.024 4.532 4.556 0.000 0.000 0.299 225 H C 1.902 177.144 175.328 -0.143 0.000 1.070 225 H CA 1.573 57.519 56.048 -0.170 0.000 1.356 225 H CB 0.246 29.937 29.762 -0.119 0.000 1.401 225 H HN 0.200 nan 8.280 nan 0.000 0.524 226 Q N -0.091 119.541 119.800 -0.281 0.000 2.167 226 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 226 Q C 2.310 178.123 176.000 -0.311 0.000 0.970 226 Q CA 1.277 56.897 55.803 -0.304 0.000 0.855 226 Q CB -0.115 28.511 28.738 -0.187 0.000 0.911 226 Q HN 0.583 nan 8.270 nan 0.000 0.438 227 M N -1.591 117.779 119.600 -0.384 0.000 2.319 227 M HA -0.033 4.448 4.480 0.001 0.000 0.265 227 M C 0.894 177.069 176.300 -0.208 0.000 1.068 227 M CA 1.286 56.318 55.300 -0.446 0.000 1.118 227 M CB 0.309 32.511 32.600 -0.664 0.000 1.395 227 M HN 0.418 nan 8.290 nan 0.000 0.435 228 G N -1.072 107.598 108.800 -0.218 0.000 2.183 228 G HA2 -0.125 3.836 3.960 0.001 0.000 0.168 228 G HA3 -0.125 3.836 3.960 0.001 0.000 0.168 228 G C 0.616 175.439 174.900 -0.129 0.000 1.008 228 G CA 0.129 45.138 45.100 -0.152 0.000 0.677 228 G HN 0.493 nan 8.290 nan 0.000 0.498 229 A N -0.643 122.082 122.820 -0.158 0.000 2.147 229 A HA 0.701 5.021 4.320 0.001 0.000 0.211 229 A C 0.896 178.446 177.584 -0.057 0.000 1.160 229 A CA 1.157 53.121 52.037 -0.121 0.000 0.781 229 A CB 0.527 19.447 19.000 -0.134 0.000 0.842 229 A HN 0.966 nan 8.150 nan 0.000 0.475 230 V N 1.235 121.090 119.914 -0.099 0.000 2.384 230 V HA 0.141 4.262 4.120 0.001 0.000 0.287 230 V C 0.436 176.584 176.094 0.090 0.000 1.020 230 V CA -0.510 61.753 62.300 -0.063 0.000 0.850 230 V CB 1.198 32.930 31.823 -0.150 0.000 0.987 230 V HN 0.512 nan 8.190 nan 0.000 0.436 231 N N 2.978 121.696 118.700 0.030 0.000 2.106 231 N HA 0.124 4.864 4.740 0.001 0.000 0.188 231 N C 0.400 175.960 175.510 0.082 0.000 1.029 231 N CA 1.443 54.560 53.050 0.111 0.000 0.848 231 N CB 0.047 38.589 38.487 0.091 0.000 1.007 231 N HN 0.818 nan 8.380 nan 0.000 0.423 232 A N -0.804 121.885 122.820 -0.219 0.000 2.606 232 A HA 0.643 4.964 4.320 0.001 0.000 0.293 232 A C -1.485 175.872 177.584 -0.378 0.000 1.082 232 A CA -0.607 51.204 52.037 -0.377 0.000 0.685 232 A CB 1.214 20.099 19.000 -0.190 0.000 1.284 232 A HN -0.122 nan 8.150 nan 0.000 0.408 233 V N 0.536 120.233 119.914 -0.361 0.000 2.513 233 V HA 0.799 4.920 4.120 0.001 0.000 0.299 233 V C 0.397 176.378 176.094 -0.188 0.000 1.035 233 V CA 0.148 62.304 62.300 -0.241 0.000 0.889 233 V CB 1.388 33.083 31.823 -0.215 0.000 0.988 233 V HN 1.572 nan 8.190 nan 0.000 0.440 234 A N 2.930 125.655 122.820 -0.158 0.000 2.454 234 A HA 0.699 5.019 4.320 0.001 0.000 0.302 234 A C -0.364 177.162 177.584 -0.097 0.000 1.079 234 A CA -0.687 51.274 52.037 -0.126 0.000 0.731 234 A CB 1.264 20.175 19.000 -0.148 0.000 1.299 234 A HN 0.843 nan 8.150 nan 0.000 0.413 235 E N 0.247 120.403 120.200 -0.073 0.000 2.452 235 E HA -0.063 4.288 4.350 0.001 0.000 0.261 235 E C 0.751 177.324 176.600 -0.045 0.000 0.987 235 E CA 0.197 56.566 56.400 -0.052 0.000 0.926 235 E CB 0.291 29.969 29.700 -0.037 0.000 0.934 235 E HN 0.800 nan 8.360 nan 0.000 0.452 236 H N 3.979 122.970 119.070 -0.132 0.000 2.292 236 H HA -0.239 4.318 4.556 0.001 0.000 0.292 236 H C 1.667 176.913 175.328 -0.136 0.000 1.100 236 H CA 2.867 58.822 56.048 -0.155 0.000 1.238 236 H CB -0.044 29.631 29.762 -0.144 0.000 1.355 236 H HN 0.572 nan 8.280 nan 0.000 0.484 237 A N 0.118 122.902 122.820 -0.060 0.000 2.119 237 A HA -0.064 4.256 4.320 0.001 0.000 0.217 237 A C 1.738 179.267 177.584 -0.091 0.000 1.153 237 A CA 1.450 53.438 52.037 -0.081 0.000 0.692 237 A CB 0.004 19.016 19.000 0.019 0.000 0.799 237 A HN 0.490 nan 8.150 nan 0.000 0.458 238 E N -0.788 119.359 120.200 -0.088 0.000 2.476 238 E HA 0.071 4.422 4.350 0.001 0.000 0.196 238 E C 1.407 177.952 176.600 -0.091 0.000 1.029 238 E CA -0.162 56.198 56.400 -0.067 0.000 0.896 238 E CB 0.105 29.777 29.700 -0.046 0.000 1.012 238 E HN 0.518 nan 8.360 nan 0.000 0.475 239 L N 1.511 122.643 121.223 -0.153 0.000 2.042 239 L HA -0.161 4.179 4.340 0.001 0.000 0.210 239 L C 1.743 178.551 176.870 -0.104 0.000 1.076 239 L CA 1.937 56.678 54.840 -0.165 0.000 0.749 239 L CB -0.032 41.885 42.059 -0.237 0.000 0.893 239 L HN 0.005 nan 8.230 nan 0.000 0.432 240 E N -1.635 118.538 120.200 -0.044 0.000 2.230 240 E HA -0.103 4.247 4.350 0.001 0.000 0.192 240 E C 1.917 178.564 176.600 0.079 0.000 0.987 240 E CA 1.148 57.584 56.400 0.060 0.000 0.841 240 E CB -0.089 29.710 29.700 0.165 0.000 0.783 240 E HN 0.498 nan 8.360 nan 0.000 0.481 241 T N 1.073 115.648 114.554 0.034 0.000 2.746 241 T HA -0.117 4.233 4.350 0.001 0.000 0.267 241 T C 2.113 176.833 174.700 0.032 0.000 1.039 241 T CA 1.002 63.119 62.100 0.028 0.000 1.142 241 T CB -0.088 68.784 68.868 0.007 0.000 0.866 241 T HN -0.019 nan 8.240 nan 0.000 0.444 242 V N 1.261 121.178 119.914 0.006 0.000 2.379 242 V HA -0.026 4.095 4.120 0.001 0.000 0.245 242 V C 2.891 178.994 176.094 0.016 0.000 1.044 242 V CA 1.775 64.089 62.300 0.024 0.000 1.036 242 V CB -1.371 30.412 31.823 -0.067 0.000 0.664 242 V HN 0.569 nan 8.190 nan 0.000 0.453 243 G N -0.078 108.685 108.800 -0.060 0.000 2.469 243 G HA2 -0.250 3.710 3.960 0.001 0.000 0.219 243 G HA3 -0.250 3.710 3.960 0.001 0.000 0.219 243 G C 1.612 176.575 174.900 0.104 0.000 1.150 243 G CA 1.046 46.133 45.100 -0.022 0.000 0.763 243 G HN 0.466 nan 8.290 nan 0.000 0.561 244 L N -0.217 121.062 121.223 0.093 0.000 2.156 244 L HA -0.042 4.298 4.340 0.001 0.000 0.208 244 L C 2.916 179.804 176.870 0.030 0.000 1.095 244 L CA 1.254 56.113 54.840 0.032 0.000 0.770 244 L CB -0.196 41.828 42.059 -0.059 0.000 0.914 244 L HN 0.293 nan 8.230 nan 0.000 0.439 245 Q N -0.434 119.424 119.800 0.096 0.000 2.079 245 Q HA -0.209 4.132 4.340 0.001 0.000 0.200 245 Q C 1.911 178.002 176.000 0.152 0.000 0.974 245 Q CA 1.825 57.690 55.803 0.104 0.000 0.840 245 Q CB -0.332 28.484 28.738 0.131 0.000 0.898 245 Q HN 0.347 nan 8.270 nan 0.000 0.430 246 W N 0.471 121.749 121.300 -0.036 0.000 2.335 246 W HA -0.031 4.629 4.660 0.000 0.000 0.311 246 W C 2.486 178.987 176.519 -0.029 0.000 1.213 246 W CA 1.688 59.015 57.345 -0.029 0.000 1.274 246 W CB -1.111 28.335 29.460 -0.024 0.000 1.148 246 W HN 0.318 nan 8.180 nan 0.000 0.498 247 A N 0.136 123.075 122.820 0.199 0.000 1.908 247 A HA -0.073 4.248 4.320 0.001 0.000 0.218 247 A C 2.132 179.731 177.584 0.024 0.000 1.181 247 A CA 2.705 54.799 52.037 0.095 0.000 0.627 247 A CB -1.276 17.769 19.000 0.075 0.000 0.818 247 A HN 0.186 nan 8.150 nan 0.000 0.445 248 A N -0.246 122.571 122.820 -0.006 0.000 1.930 248 A HA -0.151 4.169 4.320 0.001 0.000 0.217 248 A C 1.901 179.462 177.584 -0.039 0.000 1.175 248 A CA 1.575 53.587 52.037 -0.041 0.000 0.627 248 A CB -0.501 18.464 19.000 -0.058 0.000 0.815 248 A HN 0.645 nan 8.150 nan 0.000 0.443 249 E N -0.302 119.869 120.200 -0.048 0.000 2.110 249 E HA -0.140 4.211 4.350 0.001 0.000 0.193 249 E C 1.823 178.385 176.600 -0.062 0.000 0.988 249 E CA 1.210 57.561 56.400 -0.082 0.000 0.804 249 E CB -0.278 29.327 29.700 -0.159 0.000 0.745 249 E HN 0.711 nan 8.360 nan 0.000 0.458 250 I N 1.462 122.011 120.570 -0.035 0.000 2.353 250 I HA -0.202 3.968 4.170 0.001 0.000 0.248 250 I C 1.789 177.897 176.117 -0.014 0.000 1.119 250 I CA 0.648 61.938 61.300 -0.017 0.000 1.417 250 I CB -0.161 37.850 38.000 0.017 0.000 1.078 250 I HN 0.039 nan 8.210 nan 0.000 0.421 251 N N 0.962 119.655 118.700 -0.013 0.000 2.515 251 N HA 0.018 4.759 4.740 0.001 0.000 0.185 251 N C 1.525 177.024 175.510 -0.019 0.000 1.109 251 N CA 0.840 53.883 53.050 -0.012 0.000 0.903 251 N CB 0.143 38.623 38.487 -0.012 0.000 0.969 251 N HN 0.295 nan 8.380 nan 0.000 0.450 252 A N 0.190 122.994 122.820 -0.026 0.000 2.218 252 A HA 0.054 4.374 4.320 0.001 0.000 0.209 252 A C 0.922 178.492 177.584 -0.024 0.000 1.168 252 A CA 0.415 52.436 52.037 -0.027 0.000 0.804 252 A CB 0.194 19.173 19.000 -0.035 0.000 0.834 252 A HN 0.067 nan 8.150 nan 0.000 0.482 253 K N -0.089 120.298 120.400 -0.022 0.000 2.132 253 K HA 0.381 4.701 4.320 0.001 0.000 0.241 253 K C 0.059 176.651 176.600 -0.014 0.000 1.000 253 K CA -0.458 55.818 56.287 -0.018 0.000 0.911 253 K CB 0.985 33.475 32.500 -0.017 0.000 1.093 253 K HN 0.095 nan 8.250 nan 0.000 0.460 254 S N 1.532 117.224 115.700 -0.013 0.000 2.629 254 S HA 0.025 4.496 4.470 0.001 0.000 0.302 254 S C -1.808 172.783 174.600 -0.014 0.000 1.244 254 S CA -1.087 57.105 58.200 -0.013 0.000 1.098 254 S CB 0.153 63.345 63.200 -0.013 0.000 0.858 254 S HN 0.264 nan 8.310 nan 0.000 0.502 255 P HA -0.118 nan 4.420 nan 0.000 0.218 255 P C 1.444 178.728 177.300 -0.027 0.000 1.149 255 P CA 0.811 63.900 63.100 -0.019 0.000 0.817 255 P CB 0.104 31.795 31.700 -0.016 0.000 0.785 256 Q N -0.177 119.609 119.800 -0.024 0.000 2.049 256 Q HA -0.137 4.203 4.340 0.001 0.000 0.198 256 Q C 2.014 177.996 176.000 -0.030 0.000 0.971 256 Q CA 1.683 57.468 55.803 -0.029 0.000 0.833 256 Q CB -0.710 28.013 28.738 -0.025 0.000 0.896 256 Q HN 0.068 nan 8.270 nan 0.000 0.434 257 A N 1.024 123.832 122.820 -0.020 0.000 1.883 257 A HA -0.245 4.076 4.320 0.001 0.000 0.217 257 A C 2.107 179.688 177.584 -0.005 0.000 1.186 257 A CA 1.655 53.686 52.037 -0.009 0.000 0.624 257 A CB -0.674 18.323 19.000 -0.005 0.000 0.822 257 A HN 0.492 nan 8.150 nan 0.000 0.444 258 Q N -0.735 119.058 119.800 -0.012 0.000 2.096 258 Q HA -0.224 4.116 4.340 0.001 0.000 0.204 258 Q C 2.258 178.224 176.000 -0.056 0.000 0.982 258 Q CA 1.906 57.702 55.803 -0.011 0.000 0.850 258 Q CB -0.420 28.309 28.738 -0.015 0.000 0.901 258 Q HN 0.774 nan 8.270 nan 0.000 0.422 259 R N -0.082 120.357 120.500 -0.102 0.000 2.073 259 R HA -0.080 4.261 4.340 0.001 0.000 0.234 259 R C 2.268 178.436 176.300 -0.220 0.000 1.134 259 R CA 1.332 57.296 56.100 -0.227 0.000 0.952 259 R CB 0.008 30.221 30.300 -0.144 0.000 0.850 259 R HN 0.149 nan 8.270 nan 0.000 0.433 260 M N 0.372 119.942 119.600 -0.051 0.000 2.213 260 M HA -0.136 4.345 4.480 0.001 0.000 0.263 260 M C 2.257 178.678 176.300 0.201 0.000 1.062 260 M CA 1.352 56.697 55.300 0.076 0.000 1.105 260 M CB -0.694 31.927 32.600 0.035 0.000 1.385 260 M HN 0.243 nan 8.290 nan 0.000 0.417 261 L N -0.090 121.183 121.223 0.083 0.000 2.056 261 L HA -0.201 4.139 4.340 0.001 0.000 0.207 261 L C 2.655 179.629 176.870 0.173 0.000 1.078 261 L CA 1.209 56.083 54.840 0.058 0.000 0.749 261 L CB -0.574 41.545 42.059 0.100 0.000 0.901 261 L HN 0.286 nan 8.230 nan 0.000 0.433 262 K N 0.384 120.862 120.400 0.131 0.000 2.032 262 K HA -0.204 4.117 4.320 0.001 0.000 0.209 262 K C 2.098 178.859 176.600 0.268 0.000 1.048 262 K CA 1.781 58.167 56.287 0.166 0.000 0.927 262 K CB -0.278 32.137 32.500 -0.142 0.000 0.712 262 K HN 0.147 nan 8.250 nan 0.000 0.441 263 F N 0.493 120.594 119.950 0.251 0.000 2.234 263 F HA -0.142 4.386 4.527 0.001 0.000 0.299 263 F C 2.469 178.406 175.800 0.229 0.000 1.087 263 F CA 0.158 58.324 58.000 0.277 0.000 1.340 263 F CB -0.156 39.040 39.000 0.327 0.000 1.031 263 F HN 0.209 nan 8.300 nan 0.000 0.500 264 A N 0.569 123.582 122.820 0.321 0.000 1.877 264 A HA -0.197 4.123 4.320 0.001 0.000 0.216 264 A C 1.930 179.443 177.584 -0.118 0.000 1.186 264 A CA 1.434 53.378 52.037 -0.156 0.000 0.620 264 A CB -1.333 17.496 19.000 -0.286 0.000 0.822 264 A HN 0.356 nan 8.150 nan 0.000 0.443 265 F N 0.518 120.520 119.950 0.085 0.000 2.126 265 F HA -0.212 4.316 4.527 0.001 0.000 0.299 265 F C 2.270 178.144 175.800 0.123 0.000 1.096 265 F CA 1.391 59.447 58.000 0.093 0.000 1.255 265 F CB -0.305 38.760 39.000 0.109 0.000 0.997 265 F HN 0.209 nan 8.300 nan 0.000 0.479 266 N N 0.389 119.302 118.700 0.355 0.000 2.309 266 N HA -0.116 4.625 4.740 0.001 0.000 0.182 266 N C 1.930 177.549 175.510 0.182 0.000 1.018 266 N CA 0.504 53.721 53.050 0.277 0.000 0.876 266 N CB -0.515 38.170 38.487 0.329 0.000 0.972 266 N HN 0.302 nan 8.380 nan 0.000 0.434 267 L N 0.559 121.851 121.223 0.115 0.000 1.943 267 L HA -0.175 4.165 4.340 0.001 0.000 0.215 267 L C 1.919 178.802 176.870 0.021 0.000 1.074 267 L CA 1.385 56.243 54.840 0.031 0.000 0.759 267 L CB -0.327 41.665 42.059 -0.112 0.000 0.888 267 L HN 0.115 nan 8.230 nan 0.000 0.433 268 L N -0.509 120.720 121.223 0.009 0.000 2.046 268 L HA -0.243 4.097 4.340 0.001 0.000 0.208 268 L C 2.283 179.179 176.870 0.043 0.000 1.077 268 L CA 1.195 56.042 54.840 0.012 0.000 0.747 268 L CB -0.772 41.290 42.059 0.005 0.000 0.896 268 L HN 0.341 nan 8.230 nan 0.000 0.432 269 D N 0.050 120.498 120.400 0.081 0.000 2.182 269 D HA -0.183 4.458 4.640 0.001 0.000 0.201 269 D C 1.338 177.687 176.300 0.081 0.000 0.986 269 D CA 1.262 55.321 54.000 0.098 0.000 0.847 269 D CB -0.185 40.714 40.800 0.165 0.000 0.942 269 D HN 0.297 nan 8.370 nan 0.000 0.467 270 D N -0.557 119.901 120.400 0.097 0.000 2.328 270 D HA 0.221 4.861 4.640 0.001 0.000 0.221 270 D C 1.440 177.771 176.300 0.050 0.000 1.072 270 D CA 0.560 54.622 54.000 0.104 0.000 0.850 270 D CB 0.409 41.309 40.800 0.166 0.000 0.922 270 D HN 0.182 nan 8.370 nan 0.000 0.516 271 G N 1.192 110.009 108.800 0.028 0.000 2.596 271 G HA2 -0.378 3.583 3.960 0.001 0.000 0.295 271 G HA3 -0.378 3.583 3.960 0.001 0.000 0.295 271 G C 1.138 176.033 174.900 -0.009 0.000 1.240 271 G CA 0.240 45.344 45.100 0.008 0.000 0.985 271 G HN 0.322 nan 8.290 nan 0.000 0.555 272 L N 0.268 121.482 121.223 -0.016 0.000 2.079 272 L HA -0.136 4.204 4.340 0.001 0.000 0.210 272 L C 3.165 179.996 176.870 -0.065 0.000 1.081 272 L CA 1.641 56.461 54.840 -0.033 0.000 0.752 272 L CB -0.784 41.257 42.059 -0.029 0.000 0.896 272 L HN 0.423 nan 8.230 nan 0.000 0.433 273 V N -0.051 119.821 119.914 -0.071 0.000 2.358 273 V HA -0.174 3.947 4.120 0.001 0.000 0.246 273 V C 2.626 178.600 176.094 -0.201 0.000 1.047 273 V CA 1.911 64.114 62.300 -0.162 0.000 1.035 273 V CB -1.299 30.435 31.823 -0.149 0.000 0.658 273 V HN 0.556 nan 8.190 nan 0.000 0.452 274 G N -0.743 108.005 108.800 -0.088 0.000 2.418 274 G HA2 -0.338 3.623 3.960 0.001 0.000 0.217 274 G HA3 -0.338 3.623 3.960 0.001 0.000 0.217 274 G C 1.548 176.419 174.900 -0.049 0.000 1.158 274 G CA 1.014 46.084 45.100 -0.050 0.000 0.771 274 G HN 0.557 nan 8.290 nan 0.000 0.545 275 Q N -0.310 119.468 119.800 -0.037 0.000 2.124 275 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 275 Q C 2.482 178.463 176.000 -0.031 0.000 0.977 275 Q CA 1.609 57.411 55.803 -0.003 0.000 0.850 275 Q CB -0.296 28.436 28.738 -0.009 0.000 0.901 275 Q HN 0.622 nan 8.270 nan 0.000 0.429 276 Q N 0.076 119.813 119.800 -0.106 0.000 2.112 276 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 276 Q C 2.089 177.954 176.000 -0.227 0.000 0.987 276 Q CA 1.692 57.404 55.803 -0.153 0.000 0.858 276 Q CB -0.086 28.537 28.738 -0.192 0.000 0.905 276 Q HN 0.521 nan 8.270 nan 0.000 0.420 277 L N -0.575 120.435 121.223 -0.354 0.000 2.044 277 L HA -0.145 4.196 4.340 0.001 0.000 0.205 277 L C 2.340 178.914 176.870 -0.495 0.000 1.075 277 L CA 0.988 55.435 54.840 -0.656 0.000 0.747 277 L CB -0.440 40.931 42.059 -1.147 0.000 0.903 277 L HN 0.238 nan 8.230 nan 0.000 0.435 278 F N 0.602 120.353 119.950 -0.332 0.000 2.075 278 F HA -0.235 4.292 4.527 0.001 0.000 0.297 278 F C 2.471 178.241 175.800 -0.050 0.000 1.113 278 F CA 1.415 59.376 58.000 -0.065 0.000 1.218 278 F CB -0.386 38.615 39.000 0.001 0.000 0.984 278 F HN 0.005 nan 8.300 nan 0.000 0.472 279 A N 0.251 123.098 122.820 0.046 0.000 1.940 279 A HA -0.121 4.200 4.320 0.001 0.000 0.219 279 A C 2.476 179.988 177.584 -0.120 0.000 1.176 279 A CA 1.787 53.801 52.037 -0.039 0.000 0.631 279 A CB -1.873 17.132 19.000 0.008 0.000 0.814 279 A HN 0.539 nan 8.150 nan 0.000 0.446 280 G N -0.520 108.195 108.800 -0.141 0.000 2.440 280 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 280 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 280 G C 1.388 176.212 174.900 -0.127 0.000 1.154 280 G CA 1.047 46.066 45.100 -0.135 0.000 0.767 280 G HN 0.504 nan 8.290 nan 0.000 0.552 281 E N 0.870 120.979 120.200 -0.151 0.000 2.106 281 E HA -0.023 4.328 4.350 0.001 0.000 0.192 281 E C 2.930 179.411 176.600 -0.197 0.000 0.984 281 E CA 0.937 57.255 56.400 -0.136 0.000 0.806 281 E CB -0.572 29.072 29.700 -0.093 0.000 0.750 281 E HN 0.367 nan 8.360 nan 0.000 0.458 282 A N 0.923 123.572 122.820 -0.285 0.000 1.902 282 A HA -0.174 4.147 4.320 0.001 0.000 0.217 282 A C 2.465 179.985 177.584 -0.106 0.000 1.181 282 A CA 2.110 54.020 52.037 -0.212 0.000 0.623 282 A CB -0.979 17.904 19.000 -0.195 0.000 0.818 282 A HN 0.233 nan 8.150 nan 0.000 0.443 283 T N -0.666 113.835 114.554 -0.087 0.000 2.720 283 T HA -0.191 4.159 4.350 0.001 0.000 0.268 283 T C 2.053 176.746 174.700 -0.011 0.000 1.037 283 T CA 1.784 63.859 62.100 -0.042 0.000 1.144 283 T CB -0.253 68.586 68.868 -0.048 0.000 0.864 283 T HN 0.657 nan 8.240 nan 0.000 0.444 284 R N 0.706 121.179 120.500 -0.045 0.000 2.081 284 R HA -0.002 4.339 4.340 0.001 0.000 0.235 284 R C 2.338 178.647 176.300 0.016 0.000 1.131 284 R CA 1.218 57.299 56.100 -0.032 0.000 0.960 284 R CB -0.511 29.751 30.300 -0.062 0.000 0.856 284 R HN 0.353 nan 8.270 nan 0.000 0.436 285 L N 0.484 121.692 121.223 -0.024 0.000 2.012 285 L HA -0.156 4.184 4.340 0.001 0.000 0.210 285 L C 2.799 179.672 176.870 0.005 0.000 1.073 285 L CA 1.436 56.264 54.840 -0.020 0.000 0.748 285 L CB -0.738 41.285 42.059 -0.060 0.000 0.891 285 L HN 0.385 nan 8.230 nan 0.000 0.431 286 A N -0.666 122.154 122.820 -0.000 0.000 1.908 286 A HA -0.311 4.009 4.320 0.001 0.000 0.218 286 A C 2.203 179.803 177.584 0.027 0.000 1.181 286 A CA 1.710 53.743 52.037 -0.006 0.000 0.627 286 A CB -1.064 17.924 19.000 -0.020 0.000 0.818 286 A HN 0.497 nan 8.150 nan 0.000 0.445 287 Y N -0.163 120.106 120.300 -0.052 0.000 2.315 287 Y HA -0.194 4.356 4.550 0.001 0.000 0.288 287 Y C 2.203 178.086 175.900 -0.028 0.000 1.154 287 Y CA 2.075 60.153 58.100 -0.037 0.000 1.229 287 Y CB -0.222 38.219 38.460 -0.033 0.000 0.980 287 Y HN 0.312 nan 8.280 nan 0.000 0.540 288 M N -0.247 119.424 119.600 0.118 0.000 2.558 288 M HA -0.007 4.473 4.480 0.001 0.000 0.255 288 M C 0.786 177.082 176.300 -0.008 0.000 1.113 288 M CA 0.660 56.000 55.300 0.068 0.000 1.097 288 M CB -0.198 32.443 32.600 0.068 0.000 1.426 288 M HN 0.156 nan 8.290 nan 0.000 0.488 289 T N -2.344 112.184 114.554 -0.042 0.000 2.828 289 T HA 0.099 4.450 4.350 0.001 0.000 0.290 289 T C 0.640 175.285 174.700 -0.092 0.000 1.019 289 T CA -0.765 61.300 62.100 -0.058 0.000 1.031 289 T CB 1.144 69.964 68.868 -0.081 0.000 1.001 289 T HN 0.029 nan 8.240 nan 0.000 0.531 290 D N 0.227 120.592 120.400 -0.058 0.000 2.097 290 D HA -0.110 4.531 4.640 0.001 0.000 0.195 290 D C 1.880 178.034 176.300 -0.243 0.000 0.989 290 D CA 1.462 55.451 54.000 -0.019 0.000 0.827 290 D CB -0.384 40.534 40.800 0.196 0.000 0.966 290 D HN 0.908 nan 8.370 nan 0.000 0.456 291 E N 0.624 120.383 120.200 -0.734 0.000 2.108 291 E HA -0.277 4.073 4.350 0.001 0.000 0.203 291 E C 1.897 178.329 176.600 -0.279 0.000 1.022 291 E CA 1.706 57.445 56.400 -1.103 0.000 0.823 291 E CB -0.061 29.101 29.700 -0.896 0.000 0.744 291 E HN 0.206 nan 8.360 nan 0.000 0.456 292 A N 0.036 122.735 122.820 -0.202 0.000 1.968 292 A HA -0.080 4.240 4.320 0.001 0.000 0.217 292 A C 2.342 179.837 177.584 -0.149 0.000 1.169 292 A CA 1.252 53.209 52.037 -0.134 0.000 0.638 292 A CB -0.285 18.599 19.000 -0.194 0.000 0.812 292 A HN 0.231 nan 8.150 nan 0.000 0.446 293 V N 0.161 119.985 119.914 -0.149 0.000 2.427 293 V HA -0.220 3.901 4.120 0.001 0.000 0.248 293 V C 2.530 178.601 176.094 -0.038 0.000 1.051 293 V CA 2.214 64.451 62.300 -0.106 0.000 1.048 293 V CB -0.756 31.028 31.823 -0.065 0.000 0.666 293 V HN 0.706 nan 8.190 nan 0.000 0.456 294 E N 1.677 121.875 120.200 -0.004 0.000 2.070 294 E HA -0.184 4.167 4.350 0.001 0.000 0.197 294 E C 2.214 178.771 176.600 -0.071 0.000 1.004 294 E CA 1.986 58.385 56.400 -0.001 0.000 0.805 294 E CB -0.971 28.795 29.700 0.110 0.000 0.744 294 E HN 0.453 nan 8.360 nan 0.000 0.451 295 G N -0.131 108.691 108.800 0.037 0.000 2.422 295 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 295 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 295 G C 1.797 176.758 174.900 0.100 0.000 1.146 295 G CA 0.824 46.019 45.100 0.158 0.000 0.769 295 G HN 0.215 nan 8.290 nan 0.000 0.547 296 R N -0.060 120.463 120.500 0.038 0.000 2.062 296 R HA 0.016 4.357 4.340 0.001 0.000 0.226 296 R C 2.258 178.616 176.300 0.097 0.000 1.125 296 R CA 1.026 57.160 56.100 0.058 0.000 0.966 296 R CB -0.218 30.058 30.300 -0.039 0.000 0.861 296 R HN 0.195 nan 8.270 nan 0.000 0.433 297 D N 0.728 121.149 120.400 0.035 0.000 2.242 297 D HA -0.256 4.385 4.640 0.001 0.000 0.193 297 D C 1.782 178.099 176.300 0.029 0.000 1.005 297 D CA 2.045 56.058 54.000 0.021 0.000 0.856 297 D CB -0.600 40.196 40.800 -0.007 0.000 1.001 297 D HN 0.255 nan 8.370 nan 0.000 0.452 298 A N 0.246 123.069 122.820 0.005 0.000 1.927 298 A HA -0.238 4.083 4.320 0.001 0.000 0.220 298 A C 2.231 179.848 177.584 0.055 0.000 1.185 298 A CA 1.996 54.028 52.037 -0.008 0.000 0.639 298 A CB -1.148 17.804 19.000 -0.080 0.000 0.820 298 A HN 0.354 nan 8.150 nan 0.000 0.451 299 F N 0.466 120.406 119.950 -0.018 0.000 2.075 299 F HA -0.124 4.403 4.527 0.001 0.000 0.297 299 F C 1.941 177.741 175.800 0.001 0.000 1.113 299 F CA 1.741 59.743 58.000 0.004 0.000 1.218 299 F CB -0.350 38.665 39.000 0.025 0.000 0.984 299 F HN 0.152 nan 8.300 nan 0.000 0.472 300 L N 0.203 121.401 121.223 -0.040 0.000 1.955 300 L HA -0.220 4.120 4.340 0.001 0.000 0.213 300 L C 0.968 177.736 176.870 -0.170 0.000 1.072 300 L CA 1.400 56.149 54.840 -0.151 0.000 0.755 300 L CB -1.144 40.936 42.059 0.034 0.000 0.888 300 L HN 0.223 nan 8.230 nan 0.000 0.432 301 Q N 1.264 121.012 119.800 -0.087 0.000 2.513 301 Q HA 0.093 4.434 4.340 0.001 0.000 0.227 301 Q C -0.483 175.461 176.000 -0.094 0.000 1.257 301 Q CA -0.024 55.730 55.803 -0.081 0.000 0.915 301 Q CB -0.293 28.416 28.738 -0.048 0.000 1.507 301 Q HN 0.123 nan 8.270 nan 0.000 0.543 302 K N 3.102 123.423 120.400 -0.132 0.000 1.826 302 K HA -0.116 4.204 4.320 0.001 0.000 0.214 302 K C -0.344 176.214 176.600 -0.071 0.000 1.139 302 K CA 0.436 56.645 56.287 -0.129 0.000 1.311 302 K CB -0.619 31.796 32.500 -0.142 0.000 1.014 302 K HN 0.517 nan 8.250 nan 0.000 0.272 303 R N 0.481 120.949 120.500 -0.053 0.000 2.836 303 R HA 0.526 4.866 4.340 0.001 0.000 0.269 303 R C -2.889 173.392 176.300 -0.032 0.000 1.010 303 R CA -2.459 53.616 56.100 -0.041 0.000 0.930 303 R CB 0.007 30.277 30.300 -0.050 0.000 1.218 303 R HN -0.072 nan 8.270 nan 0.000 0.473 304 P HA 0.009 nan 4.420 nan 0.000 0.263 304 P C -2.273 174.949 177.300 -0.130 0.000 1.175 304 P CA -0.464 62.607 63.100 -0.049 0.000 0.761 304 P CB -0.194 31.480 31.700 -0.043 0.000 0.794 305 P HA 0.126 nan 4.420 nan 0.000 0.278 305 P C -0.767 176.140 177.300 -0.655 0.000 1.238 305 P CA 0.027 62.812 63.100 -0.525 0.000 0.794 305 P CB 1.033 32.224 31.700 -0.848 0.000 0.955 306 D N 2.040 122.086 120.400 -0.590 0.000 2.408 306 D HA 0.112 4.752 4.640 0.001 0.000 0.243 306 D C -0.601 175.519 176.300 -0.301 0.000 1.075 306 D CA -0.679 53.067 54.000 -0.422 0.000 0.832 306 D CB 0.693 41.376 40.800 -0.196 0.000 1.162 306 D HN 0.359 nan 8.370 nan 0.000 0.515 307 W N 2.126 123.513 121.300 0.144 0.000 3.316 307 W HA 0.066 4.727 4.660 0.001 0.000 0.327 307 W C 2.097 178.649 176.519 0.055 0.000 1.232 307 W CA -0.373 57.141 57.345 0.281 0.000 1.805 307 W CB 0.242 29.853 29.460 0.252 0.000 1.090 307 W HN 0.356 nan 8.180 nan 0.000 0.654 308 S N 1.200 116.937 115.700 0.062 0.000 2.387 308 S HA -0.215 4.256 4.470 0.001 0.000 0.230 308 S C -0.417 174.081 174.600 -0.170 0.000 1.035 308 S CA 1.277 59.454 58.200 -0.038 0.000 1.014 308 S CB -1.962 61.202 63.200 -0.060 0.000 0.836 308 S HN 0.210 nan 8.310 nan 0.000 0.466 309 P HA 0.129 nan 4.420 nan 0.000 0.225 309 P C -0.188 176.849 177.300 -0.438 0.000 1.156 309 P CA 0.485 63.265 63.100 -0.532 0.000 0.787 309 P CB -0.203 31.007 31.700 -0.817 0.000 0.802 310 F N 2.456 122.455 119.950 0.082 0.000 2.350 310 F HA 0.344 4.872 4.527 0.001 0.000 0.365 310 F C -1.640 174.140 175.800 -0.033 0.000 1.122 310 F CA -2.808 55.234 58.000 0.070 0.000 1.139 310 F CB -0.089 39.009 39.000 0.163 0.000 1.220 310 F HN -0.129 nan 8.300 nan 0.000 0.499 311 P HA 0.140 nan 4.420 nan 0.000 0.272 311 P C -0.529 176.576 177.300 -0.326 0.000 1.230 311 P CA -0.622 62.319 63.100 -0.265 0.000 0.788 311 P CB 0.864 32.286 31.700 -0.463 0.000 0.949 312 R N 1.371 121.777 120.500 -0.156 0.000 2.893 312 R HA 0.204 4.544 4.340 0.001 0.000 0.243 312 R C -0.162 176.163 176.300 0.041 0.000 1.481 312 R CA -0.165 55.917 56.100 -0.030 0.000 1.250 312 R CB -1.144 29.174 30.300 0.031 0.000 1.213 312 R HN 0.436 nan 8.270 nan 0.000 0.609 313 Y N 2.801 123.172 120.300 0.118 0.000 2.683 313 Y HA 0.009 4.560 4.550 0.001 0.000 0.340 313 Y C 0.641 176.631 175.900 0.150 0.000 1.245 313 Y CA 0.326 58.464 58.100 0.062 0.000 1.485 313 Y CB 0.318 38.769 38.460 -0.015 0.000 1.328 313 Y HN 0.378 nan 8.280 nan 0.000 0.603 314 F N 0.000 120.061 119.950 0.184 0.000 2.286 314 F HA 0.000 4.527 4.527 0.001 0.000 0.279 314 F CA 0.000 58.060 58.000 0.099 0.000 1.383 314 F CB 0.000 39.035 39.000 0.059 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574