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 3lv0_1_B DATA FIRST_RESID 4 DATA SEQUENCE SAVMNVMVQA AMKAGRSLVR DYGXXXXLQV SLKGPADYVS QADRKAEKII DATA SEQUENCE FNELSKARPK FGFLMEESEE IIGEDSQHRF IVDPLDGTTN FLHGIPFFAV DATA SEQUENCE SIALESQGKI VAGVIYNPIN DELFTAERGS GAFFNDRRCR VSARRRLEDC DATA SEQUENCE VIATGMPHLX XPGHGTYLIE LRNVMAEVSG IRRFGTAALD LAYVAAGRTD DATA SEQUENCE GFWEDNLQIW DMAAGILMVR EAGGFVTDKE GGNDIFRKKN IIAGNEHIRI DATA SEQUENCE KLERALKKGI 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.586 174.600 -0.023 0.000 1.055 4 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 4 S CB 0.000 63.202 63.200 0.003 0.000 0.593 5 A N 0.834 123.642 122.820 -0.020 0.000 1.902 5 A HA 0.061 4.367 4.320 -0.023 0.000 0.217 5 A C 2.102 179.678 177.584 -0.013 0.000 1.181 5 A CA 2.047 54.069 52.037 -0.025 0.000 0.623 5 A CB -1.115 17.866 19.000 -0.030 0.000 0.818 5 A HN 1.452 nan 8.150 nan 0.000 0.443 6 V N -0.547 119.375 119.914 0.013 0.000 2.358 6 V HA -0.240 3.867 4.120 -0.023 0.000 0.246 6 V C 2.432 178.571 176.094 0.075 0.000 1.047 6 V CA 2.710 65.047 62.300 0.062 0.000 1.035 6 V CB -0.323 31.569 31.823 0.116 0.000 0.658 6 V HN 0.651 nan 8.190 nan 0.000 0.452 7 M N 1.223 120.852 119.600 0.048 0.000 2.108 7 M HA -0.183 4.283 4.480 -0.023 0.000 0.261 7 M C 1.778 178.072 176.300 -0.010 0.000 1.066 7 M CA 2.620 57.939 55.300 0.031 0.000 1.107 7 M CB -1.261 31.343 32.600 0.006 0.000 1.356 7 M HN 0.528 nan 8.290 nan 0.000 0.406 8 N N -0.658 118.023 118.700 -0.032 0.000 2.104 8 N HA -0.136 4.590 4.740 -0.023 0.000 0.190 8 N C 1.433 176.907 175.510 -0.060 0.000 1.024 8 N CA 1.910 54.925 53.050 -0.057 0.000 0.853 8 N CB -0.228 38.223 38.487 -0.060 0.000 1.008 8 N HN 0.298 nan 8.380 nan 0.000 0.424 9 V N 0.649 120.534 119.914 -0.047 0.000 2.358 9 V HA -0.222 3.884 4.120 -0.023 0.000 0.246 9 V C 2.262 178.304 176.094 -0.087 0.000 1.047 9 V CA 1.749 64.008 62.300 -0.068 0.000 1.035 9 V CB -0.471 31.319 31.823 -0.056 0.000 0.658 9 V HN 0.401 nan 8.190 nan 0.000 0.452 10 M N -0.865 118.706 119.600 -0.049 0.000 2.086 10 M HA -0.165 4.301 4.480 -0.023 0.000 0.261 10 M C 2.205 178.470 176.300 -0.058 0.000 1.067 10 M CA 1.672 56.940 55.300 -0.054 0.000 1.116 10 M CB -0.612 32.017 32.600 0.048 0.000 1.348 10 M HN 0.201 nan 8.290 nan 0.000 0.407 11 V N 0.291 120.169 119.914 -0.060 0.000 2.287 11 V HA -0.277 3.830 4.120 -0.023 0.000 0.248 11 V C 2.552 178.558 176.094 -0.147 0.000 1.053 11 V CA 1.665 63.902 62.300 -0.105 0.000 1.027 11 V CB -0.753 31.000 31.823 -0.116 0.000 0.646 11 V HN 0.487 nan 8.190 nan 0.000 0.447 12 Q N -0.201 119.525 119.800 -0.123 0.000 2.084 12 Q HA -0.128 4.198 4.340 -0.023 0.000 0.202 12 Q C 2.436 178.370 176.000 -0.110 0.000 0.978 12 Q CA 1.914 57.643 55.803 -0.123 0.000 0.844 12 Q CB -0.827 27.850 28.738 -0.101 0.000 0.898 12 Q HN 0.654 nan 8.270 nan 0.000 0.426 13 A N 1.172 123.931 122.820 -0.103 0.000 1.908 13 A HA -0.109 4.197 4.320 -0.023 0.000 0.218 13 A C 2.341 179.893 177.584 -0.053 0.000 1.181 13 A CA 2.086 54.072 52.037 -0.086 0.000 0.627 13 A CB -0.713 18.218 19.000 -0.116 0.000 0.818 13 A HN 0.370 nan 8.150 nan 0.000 0.445 14 A N -0.817 121.970 122.820 -0.055 0.000 1.930 14 A HA -0.064 4.242 4.320 -0.023 0.000 0.217 14 A C 2.251 179.828 177.584 -0.012 0.000 1.175 14 A CA 1.739 53.779 52.037 0.005 0.000 0.627 14 A CB -0.483 18.535 19.000 0.030 0.000 0.815 14 A HN 0.532 nan 8.150 nan 0.000 0.443 15 M N -0.834 118.643 119.600 -0.206 0.000 2.200 15 M HA -0.095 4.372 4.480 -0.023 0.000 0.265 15 M C 2.056 178.338 176.300 -0.031 0.000 1.066 15 M CA 1.277 56.402 55.300 -0.291 0.000 1.127 15 M CB -0.232 32.084 32.600 -0.473 0.000 1.379 15 M HN 0.319 nan 8.290 nan 0.000 0.420 16 K N 0.491 120.870 120.400 -0.036 0.000 2.026 16 K HA -0.091 4.216 4.320 -0.023 0.000 0.208 16 K C 2.128 178.754 176.600 0.042 0.000 1.048 16 K CA 1.528 57.816 56.287 0.002 0.000 0.929 16 K CB -0.293 32.193 32.500 -0.023 0.000 0.713 16 K HN 0.273 nan 8.250 nan 0.000 0.439 17 A N 1.302 124.151 122.820 0.047 0.000 1.902 17 A HA -0.103 4.204 4.320 -0.023 0.000 0.217 17 A C 2.427 180.085 177.584 0.123 0.000 1.181 17 A CA 1.952 54.027 52.037 0.065 0.000 0.623 17 A CB -1.184 17.848 19.000 0.053 0.000 0.818 17 A HN 0.439 nan 8.150 nan 0.000 0.443 18 G N -0.565 108.364 108.800 0.215 0.000 2.418 18 G HA2 -0.230 3.716 3.960 -0.023 0.000 0.217 18 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.217 18 G C 1.757 176.801 174.900 0.240 0.000 1.158 18 G CA 0.861 46.142 45.100 0.302 0.000 0.771 18 G HN 0.571 nan 8.290 nan 0.000 0.545 19 R N 0.203 120.824 120.500 0.202 0.000 2.096 19 R HA -0.023 4.303 4.340 -0.023 0.000 0.235 19 R C 2.870 179.250 176.300 0.132 0.000 1.127 19 R CA 1.238 57.428 56.100 0.150 0.000 0.968 19 R CB -0.473 29.890 30.300 0.104 0.000 0.861 19 R HN 0.393 nan 8.270 nan 0.000 0.440 20 S N 1.005 116.771 115.700 0.110 0.000 2.368 20 S HA -0.073 4.383 4.470 -0.023 0.000 0.225 20 S C 1.965 176.645 174.600 0.133 0.000 1.030 20 S CA 0.974 59.230 58.200 0.093 0.000 0.999 20 S CB -0.094 63.137 63.200 0.051 0.000 0.844 20 S HN 0.205 nan 8.310 nan 0.000 0.459 21 L N 0.847 122.161 121.223 0.153 0.000 2.083 21 L HA -0.055 4.272 4.340 -0.023 0.000 0.209 21 L C 2.459 179.596 176.870 0.445 0.000 1.083 21 L CA 0.907 55.886 54.840 0.231 0.000 0.752 21 L CB -0.544 41.640 42.059 0.207 0.000 0.899 21 L HN 0.227 nan 8.230 nan 0.000 0.433 22 V N -0.206 119.909 119.914 0.336 0.000 2.427 22 V HA -0.247 3.859 4.120 -0.023 0.000 0.248 22 V C 2.612 178.871 176.094 0.275 0.000 1.051 22 V CA 1.613 64.094 62.300 0.303 0.000 1.048 22 V CB -0.596 31.333 31.823 0.177 0.000 0.666 22 V HN 0.414 nan 8.190 nan 0.000 0.456 23 R N 0.022 120.646 120.500 0.206 0.000 2.081 23 R HA -0.162 4.165 4.340 -0.023 0.000 0.235 23 R C 2.024 178.429 176.300 0.175 0.000 1.131 23 R CA 1.770 57.964 56.100 0.158 0.000 0.960 23 R CB -0.469 29.897 30.300 0.111 0.000 0.856 23 R HN 0.493 nan 8.270 nan 0.000 0.436 24 D N -0.278 120.264 120.400 0.238 0.000 2.224 24 D HA -0.152 4.474 4.640 -0.023 0.000 0.205 24 D C 1.560 178.014 176.300 0.257 0.000 0.965 24 D CA 0.886 55.045 54.000 0.265 0.000 0.852 24 D CB -0.207 40.797 40.800 0.340 0.000 0.947 24 D HN 0.233 nan 8.370 nan 0.000 0.494 25 Y N 1.425 121.803 120.300 0.131 0.000 2.200 25 Y HA 0.026 4.563 4.550 -0.023 0.000 0.290 25 Y C 1.455 177.279 175.900 -0.127 0.000 1.137 25 Y CA 1.329 59.294 58.100 -0.226 0.000 1.163 25 Y CB -0.256 38.153 38.460 -0.086 0.000 0.988 25 Y HN -0.128 nan 8.280 nan 0.000 0.518 32 Q N 2.895 122.701 119.800 0.009 0.000 2.534 32 Q HA 0.352 4.679 4.340 -0.023 0.000 0.223 32 Q C -0.403 175.609 176.000 0.020 0.000 1.239 32 Q CA -0.317 55.491 55.803 0.009 0.000 0.936 32 Q CB 1.022 29.761 28.738 0.002 0.000 1.457 32 Q HN 0.301 nan 8.270 nan 0.000 0.547 33 V N 2.011 121.944 119.914 0.031 0.000 2.546 33 V HA 0.391 4.497 4.120 -0.023 0.000 0.284 33 V C 0.365 176.510 176.094 0.085 0.000 1.050 33 V CA -0.273 62.065 62.300 0.065 0.000 0.981 33 V CB 1.281 33.141 31.823 0.061 0.000 0.990 33 V HN 0.811 nan 8.190 nan 0.000 0.474 34 S N 4.755 120.518 115.700 0.106 0.000 2.595 34 S HA 0.749 5.205 4.470 -0.023 0.000 0.281 34 S C -1.111 173.543 174.600 0.090 0.000 1.117 34 S CA -0.914 57.338 58.200 0.087 0.000 0.873 34 S CB 1.567 64.790 63.200 0.037 0.000 1.108 34 S HN 0.452 nan 8.310 nan 0.000 0.477 35 L N 2.277 123.513 121.223 0.021 0.000 2.276 35 L HA 0.480 4.806 4.340 -0.023 0.000 0.286 35 L C 1.137 177.964 176.870 -0.072 0.000 1.061 35 L CA -0.465 54.314 54.840 -0.101 0.000 0.807 35 L CB 1.214 43.201 42.059 -0.121 0.000 1.177 35 L HN 0.865 nan 8.230 nan 0.000 0.429 36 K N 2.098 122.447 120.400 -0.086 0.000 2.314 36 K HA 0.250 4.556 4.320 -0.023 0.000 0.198 36 K C 0.669 177.243 176.600 -0.043 0.000 1.045 36 K CA 0.255 56.517 56.287 -0.042 0.000 0.988 36 K CB 0.624 33.114 32.500 -0.017 0.000 0.783 36 K HN 0.805 nan 8.250 nan 0.000 0.484 37 G N 0.996 109.747 108.800 -0.082 0.000 2.495 37 G HA2 0.240 4.187 3.960 -0.023 0.000 0.294 37 G HA3 0.240 4.187 3.960 -0.023 0.000 0.294 37 G C -3.205 171.632 174.900 -0.106 0.000 1.397 37 G CA -1.045 44.019 45.100 -0.061 0.000 0.790 37 G HN -0.302 nan 8.290 nan 0.000 0.486 38 P HA 0.368 nan 4.420 nan 0.000 0.264 38 P C 0.625 177.882 177.300 -0.072 0.000 1.193 38 P CA 1.515 64.579 63.100 -0.059 0.000 0.763 38 P CB 1.245 32.944 31.700 -0.002 0.000 0.810 39 A N 2.305 125.024 122.820 -0.168 0.000 2.798 39 A HA -0.219 4.087 4.320 -0.023 0.000 0.282 39 A C 0.328 177.752 177.584 -0.266 0.000 1.464 39 A CA 1.173 53.100 52.037 -0.183 0.000 0.844 39 A CB -2.309 16.694 19.000 0.005 0.000 1.006 39 A HN 0.548 nan 8.150 nan 0.000 0.577 40 D N -0.973 119.131 120.400 -0.494 0.000 2.469 40 D HA 0.602 5.228 4.640 -0.023 0.000 0.251 40 D C -0.694 175.390 176.300 -0.360 0.000 1.173 40 D CA -0.119 53.739 54.000 -0.237 0.000 0.882 40 D CB 0.318 41.076 40.800 -0.071 0.000 1.129 40 D HN 0.257 nan 8.370 nan 0.000 0.549 41 Y N 1.295 121.633 120.300 0.063 0.000 2.457 41 Y HA 0.631 5.167 4.550 -0.023 0.000 0.333 41 Y C 0.098 176.013 175.900 0.024 0.000 1.119 41 Y CA -1.048 57.079 58.100 0.044 0.000 1.143 41 Y CB 1.969 40.461 38.460 0.054 0.000 1.230 41 Y HN 0.103 nan 8.280 nan 0.000 0.469 42 V N 2.183 122.193 119.914 0.161 0.000 2.841 42 V HA 0.800 4.906 4.120 -0.023 0.000 0.310 42 V C -0.914 175.213 176.094 0.055 0.000 1.090 42 V CA -0.345 61.994 62.300 0.065 0.000 0.930 42 V CB 2.042 33.869 31.823 0.005 0.000 1.014 42 V HN 0.928 nan 8.190 nan 0.000 0.425 43 S N 3.708 119.407 115.700 -0.001 0.000 2.704 43 S HA 0.440 4.896 4.470 -0.023 0.000 0.296 43 S C 0.471 175.042 174.600 -0.048 0.000 1.138 43 S CA -0.164 58.031 58.200 -0.007 0.000 0.875 43 S CB 1.695 64.902 63.200 0.011 0.000 1.151 43 S HN 0.718 nan 8.310 nan 0.000 0.500 44 Q N 0.817 120.599 119.800 -0.030 0.000 2.197 44 Q HA -0.047 4.279 4.340 -0.023 0.000 0.207 44 Q C 2.080 178.034 176.000 -0.077 0.000 0.984 44 Q CA 2.628 58.407 55.803 -0.039 0.000 0.869 44 Q CB -1.118 27.613 28.738 -0.012 0.000 0.906 44 Q HN 0.898 nan 8.270 nan 0.000 0.426 45 A N 0.104 122.852 122.820 -0.121 0.000 1.877 45 A HA -0.214 4.092 4.320 -0.023 0.000 0.216 45 A C 1.757 179.167 177.584 -0.290 0.000 1.186 45 A CA 1.849 53.733 52.037 -0.254 0.000 0.620 45 A CB -0.808 17.833 19.000 -0.598 0.000 0.822 45 A HN 0.546 nan 8.150 nan 0.000 0.443 46 D N -0.606 119.626 120.400 -0.279 0.000 2.104 46 D HA -0.143 4.483 4.640 -0.023 0.000 0.194 46 D C 2.195 178.406 176.300 -0.149 0.000 0.994 46 D CA 1.515 55.386 54.000 -0.214 0.000 0.830 46 D CB -0.205 40.495 40.800 -0.167 0.000 0.959 46 D HN 0.439 nan 8.370 nan 0.000 0.452 47 R N 0.325 120.752 120.500 -0.121 0.000 2.075 47 R HA -0.063 4.264 4.340 -0.023 0.000 0.232 47 R C 2.181 178.432 176.300 -0.081 0.000 1.126 47 R CA 1.046 57.087 56.100 -0.098 0.000 0.963 47 R CB -0.137 30.116 30.300 -0.079 0.000 0.858 47 R HN 0.108 nan 8.270 nan 0.000 0.435 48 K N 0.738 121.093 120.400 -0.074 0.000 2.057 48 K HA -0.085 4.221 4.320 -0.023 0.000 0.206 48 K C 2.095 178.668 176.600 -0.046 0.000 1.050 48 K CA 1.308 57.565 56.287 -0.050 0.000 0.935 48 K CB -0.108 32.369 32.500 -0.039 0.000 0.715 48 K HN 0.149 nan 8.250 nan 0.000 0.439 49 A N 1.133 123.912 122.820 -0.068 0.000 1.908 49 A HA -0.256 4.050 4.320 -0.023 0.000 0.218 49 A C 2.043 179.607 177.584 -0.034 0.000 1.181 49 A CA 2.021 54.029 52.037 -0.048 0.000 0.627 49 A CB -0.621 18.333 19.000 -0.076 0.000 0.818 49 A HN 0.590 nan 8.150 nan 0.000 0.445 50 E N -0.339 119.828 120.200 -0.055 0.000 2.107 50 E HA -0.194 4.142 4.350 -0.023 0.000 0.191 50 E C 2.114 178.709 176.600 -0.008 0.000 0.982 50 E CA 1.178 57.552 56.400 -0.043 0.000 0.809 50 E CB -0.119 29.524 29.700 -0.095 0.000 0.756 50 E HN 0.598 nan 8.360 nan 0.000 0.459 51 K N 0.875 121.264 120.400 -0.020 0.000 2.032 51 K HA -0.190 4.117 4.320 -0.023 0.000 0.209 51 K C 2.111 178.738 176.600 0.045 0.000 1.048 51 K CA 1.553 57.851 56.287 0.020 0.000 0.927 51 K CB -0.250 32.247 32.500 -0.006 0.000 0.712 51 K HN 0.199 nan 8.250 nan 0.000 0.441 52 I N 1.013 121.589 120.570 0.010 0.000 2.163 52 I HA -0.301 3.856 4.170 -0.023 0.000 0.243 52 I C 2.388 178.498 176.117 -0.012 0.000 1.085 52 I CA 1.213 62.511 61.300 -0.004 0.000 1.347 52 I CB -0.152 37.845 38.000 -0.005 0.000 1.044 52 I HN 0.190 nan 8.210 nan 0.000 0.408 53 I N -0.287 120.288 120.570 0.007 0.000 2.252 53 I HA -0.309 3.848 4.170 -0.023 0.000 0.245 53 I C 2.445 178.568 176.117 0.009 0.000 1.102 53 I CA 1.302 62.604 61.300 0.002 0.000 1.385 53 I CB -0.347 37.673 38.000 0.033 0.000 1.064 53 I HN 0.143 nan 8.210 nan 0.000 0.414 54 F N 2.304 122.172 119.950 -0.136 0.000 2.095 54 F HA -0.266 4.247 4.527 -0.023 0.000 0.298 54 F C 2.302 177.949 175.800 -0.255 0.000 1.104 54 F CA 1.803 59.617 58.000 -0.309 0.000 1.232 54 F CB -0.492 38.281 39.000 -0.379 0.000 0.987 54 F HN 0.068 nan 8.300 nan 0.000 0.475 55 N N 0.542 119.103 118.700 -0.231 0.000 2.120 55 N HA -0.150 4.576 4.740 -0.023 0.000 0.188 55 N C 1.811 177.173 175.510 -0.246 0.000 1.024 55 N CA 1.507 54.392 53.050 -0.275 0.000 0.852 55 N CB -0.479 37.955 38.487 -0.088 0.000 1.003 55 N HN 0.371 nan 8.380 nan 0.000 0.424 56 E N 0.825 120.924 120.200 -0.168 0.000 2.047 56 E HA -0.035 4.302 4.350 -0.023 0.000 0.191 56 E C 2.276 178.777 176.600 -0.166 0.000 0.987 56 E CA 0.434 56.748 56.400 -0.142 0.000 0.799 56 E CB -0.380 29.255 29.700 -0.109 0.000 0.752 56 E HN 0.364 nan 8.360 nan 0.000 0.449 57 L N 0.806 121.917 121.223 -0.186 0.000 2.083 57 L HA -0.141 4.185 4.340 -0.023 0.000 0.209 57 L C 2.536 179.382 176.870 -0.040 0.000 1.083 57 L CA 0.886 55.605 54.840 -0.201 0.000 0.752 57 L CB -0.399 41.439 42.059 -0.369 0.000 0.899 57 L HN 0.017 nan 8.230 nan 0.000 0.433 58 S N -0.072 115.551 115.700 -0.128 0.000 2.383 58 S HA -0.233 4.224 4.470 -0.023 0.000 0.229 58 S C 2.450 176.963 174.600 -0.144 0.000 1.030 58 S CA 1.809 59.898 58.200 -0.185 0.000 1.002 58 S CB -0.313 62.511 63.200 -0.627 0.000 0.829 58 S HN 0.530 nan 8.310 nan 0.000 0.467 59 K N 0.959 121.263 120.400 -0.159 0.000 2.097 59 K HA 0.229 4.535 4.320 -0.023 0.000 0.206 59 K C 2.114 178.653 176.600 -0.102 0.000 1.049 59 K CA 1.531 57.746 56.287 -0.119 0.000 0.933 59 K CB -1.044 31.390 32.500 -0.111 0.000 0.717 59 K HN 0.467 nan 8.250 nan 0.000 0.442 60 A N -0.191 122.564 122.820 -0.109 0.000 1.956 60 A HA 0.180 4.487 4.320 -0.023 0.000 0.212 60 A C 1.358 178.840 177.584 -0.170 0.000 1.188 60 A CA 0.337 52.303 52.037 -0.118 0.000 0.675 60 A CB 0.448 19.382 19.000 -0.110 0.000 0.845 60 A HN 0.277 nan 8.150 nan 0.000 0.455 61 R N -0.214 120.173 120.500 -0.188 0.000 2.629 61 R HA 0.219 4.545 4.340 -0.023 0.000 0.277 61 R C -2.520 173.671 176.300 -0.182 0.000 1.637 61 R CA -1.501 54.352 56.100 -0.412 0.000 1.663 61 R CB 0.611 30.296 30.300 -1.026 0.000 1.228 61 R HN 0.313 nan 8.270 nan 0.000 0.632 62 P HA -0.123 nan 4.420 nan 0.000 0.225 62 P C 1.121 178.499 177.300 0.130 0.000 1.148 62 P CA 1.145 64.270 63.100 0.043 0.000 0.779 62 P CB 0.312 32.014 31.700 0.003 0.000 0.780 63 K N -0.846 119.619 120.400 0.109 0.000 2.432 63 K HA 0.025 4.332 4.320 -0.023 0.000 0.196 63 K C 0.850 177.689 176.600 0.399 0.000 1.038 63 K CA 0.492 56.916 56.287 0.229 0.000 0.986 63 K CB -0.895 31.736 32.500 0.218 0.000 0.782 63 K HN 0.004 nan 8.250 nan 0.000 0.485 64 F N 0.651 120.630 119.950 0.049 0.000 2.382 64 F HA 0.535 5.049 4.527 -0.023 0.000 0.331 64 F C 1.541 177.327 175.800 -0.023 0.000 1.121 64 F CA -1.579 56.369 58.000 -0.087 0.000 1.183 64 F CB 0.816 39.600 39.000 -0.360 0.000 1.207 64 F HN 0.165 nan 8.300 nan 0.000 0.555 65 G N 0.742 109.574 108.800 0.054 0.000 2.599 65 G HA2 0.436 4.382 3.960 -0.023 0.000 0.264 65 G HA3 0.436 4.382 3.960 -0.023 0.000 0.264 65 G C -1.751 173.134 174.900 -0.025 0.000 1.200 65 G CA -0.299 44.869 45.100 0.113 0.000 0.896 65 G HN 0.356 nan 8.290 nan 0.000 0.536 66 F N -0.509 119.587 119.950 0.243 0.000 2.562 66 F HA 0.373 4.886 4.527 -0.023 0.000 0.319 66 F C -0.388 175.513 175.800 0.168 0.000 1.154 66 F CA -0.715 57.450 58.000 0.274 0.000 0.931 66 F CB 2.414 41.627 39.000 0.355 0.000 1.198 66 F HN 0.325 nan 8.300 nan 0.000 0.444 67 L N 5.417 126.822 121.223 0.304 0.000 2.316 67 L HA 0.713 5.039 4.340 -0.023 0.000 0.280 67 L C -1.229 175.781 176.870 0.234 0.000 1.006 67 L CA -0.298 54.688 54.840 0.243 0.000 0.836 67 L CB 0.920 43.110 42.059 0.218 0.000 1.221 67 L HN 0.621 nan 8.230 nan 0.000 0.418 68 M N 3.184 122.833 119.600 0.081 0.000 2.464 68 M HA 0.338 4.804 4.480 -0.023 0.000 0.308 68 M C 0.884 176.856 176.300 -0.547 0.000 1.127 68 M CA -0.457 54.771 55.300 -0.120 0.000 0.913 68 M CB 2.395 34.963 32.600 -0.053 0.000 1.689 68 M HN 0.670 nan 8.290 nan 0.000 0.445 69 E N 1.459 121.059 120.200 -1.001 0.000 2.085 69 E HA -0.194 4.143 4.350 -0.023 0.000 0.194 69 E C 0.627 176.778 176.600 -0.748 0.000 0.994 69 E CA 1.561 56.966 56.400 -1.657 0.000 0.801 69 E CB 0.431 29.283 29.700 -1.413 0.000 0.743 69 E HN 0.565 nan 8.360 nan 0.000 0.453 70 E N 0.235 120.167 120.200 -0.446 0.000 2.463 70 E HA 0.083 4.419 4.350 -0.023 0.000 0.193 70 E C -0.070 176.411 176.600 -0.198 0.000 1.041 70 E CA 0.200 56.443 56.400 -0.261 0.000 0.879 70 E CB 0.952 30.532 29.700 -0.200 0.000 0.997 70 E HN 0.184 nan 8.360 nan 0.000 0.478 71 S N -0.491 115.086 115.700 -0.206 0.000 2.625 71 S HA 0.371 4.827 4.470 -0.023 0.000 0.271 71 S C -0.329 174.203 174.600 -0.114 0.000 1.161 71 S CA -1.052 57.053 58.200 -0.158 0.000 0.820 71 S CB 2.092 65.170 63.200 -0.203 0.000 1.137 71 S HN -0.195 nan 8.310 nan 0.000 0.470 72 E N 1.414 121.564 120.200 -0.085 0.000 2.413 72 E HA 0.088 4.425 4.350 -0.023 0.000 0.263 72 E C 0.179 176.770 176.600 -0.015 0.000 1.015 72 E CA 0.080 56.459 56.400 -0.035 0.000 0.916 72 E CB 0.499 30.182 29.700 -0.030 0.000 0.947 72 E HN 0.730 nan 8.360 nan 0.000 0.440 73 E N 2.166 122.389 120.200 0.039 0.000 2.452 73 E HA 0.005 4.341 4.350 -0.023 0.000 0.261 73 E C -0.537 176.115 176.600 0.085 0.000 0.987 73 E CA 0.009 56.458 56.400 0.083 0.000 0.926 73 E CB 0.399 30.157 29.700 0.097 0.000 0.934 73 E HN 0.313 nan 8.360 nan 0.000 0.452 74 I N 5.639 126.301 120.570 0.153 0.000 2.339 74 I HA 0.181 4.337 4.170 -0.023 0.000 0.290 74 I C -0.165 176.079 176.117 0.211 0.000 0.994 74 I CA -0.826 60.587 61.300 0.188 0.000 1.191 74 I CB 1.110 39.275 38.000 0.275 0.000 1.343 74 I HN 0.441 nan 8.210 nan 0.000 0.458 75 I N 5.392 126.051 120.570 0.149 0.000 2.441 75 I HA 0.238 4.395 4.170 -0.023 0.000 0.287 75 I C 1.016 177.224 176.117 0.152 0.000 1.049 75 I CA 0.074 61.447 61.300 0.121 0.000 1.381 75 I CB 0.626 38.672 38.000 0.076 0.000 1.409 75 I HN 0.583 nan 8.210 nan 0.000 0.523 76 G N 3.512 112.394 108.800 0.137 0.000 2.476 76 G HA2 0.399 4.345 3.960 -0.023 0.000 0.269 76 G HA3 0.399 4.345 3.960 -0.023 0.000 0.269 76 G C 0.852 175.820 174.900 0.113 0.000 1.195 76 G CA 0.252 45.447 45.100 0.158 0.000 0.843 76 G HN 0.808 nan 8.290 nan 0.000 0.545 77 E N 0.463 120.741 120.200 0.131 0.000 2.077 77 E HA -0.126 4.210 4.350 -0.023 0.000 0.193 77 E C 1.135 177.788 176.600 0.089 0.000 0.989 77 E CA 1.377 57.837 56.400 0.100 0.000 0.800 77 E CB -0.301 29.463 29.700 0.106 0.000 0.746 77 E HN 0.597 nan 8.360 nan 0.000 0.452 78 D N -0.102 120.372 120.400 0.123 0.000 2.374 78 D HA 0.119 4.745 4.640 -0.023 0.000 0.240 78 D C 1.127 177.430 176.300 0.004 0.000 1.229 78 D CA 0.449 54.508 54.000 0.099 0.000 0.895 78 D CB 0.924 41.856 40.800 0.219 0.000 1.046 78 D HN 0.170 nan 8.370 nan 0.000 0.498 79 S N 3.152 118.834 115.700 -0.030 0.000 2.507 79 S HA -0.152 4.304 4.470 -0.023 0.000 0.235 79 S C 1.333 175.830 174.600 -0.173 0.000 0.988 79 S CA 0.446 58.601 58.200 -0.074 0.000 0.944 79 S CB 0.012 63.182 63.200 -0.050 0.000 0.762 79 S HN 0.442 nan 8.310 nan 0.000 0.526 80 Q N 0.679 120.316 119.800 -0.272 0.000 2.398 80 Q HA 0.201 4.528 4.340 -0.023 0.000 0.204 80 Q C -0.239 175.283 176.000 -0.798 0.000 0.932 80 Q CA 0.839 56.331 55.803 -0.518 0.000 0.916 80 Q CB -0.065 28.292 28.738 -0.635 0.000 1.024 80 Q HN 0.800 nan 8.270 nan 0.000 0.504 81 H N 0.070 118.849 119.070 -0.484 0.000 2.600 81 H HA 0.539 5.081 4.556 -0.023 0.000 0.357 81 H C -0.442 174.439 175.328 -0.744 0.000 1.106 81 H CA -0.814 54.738 56.048 -0.827 0.000 1.193 81 H CB 1.319 30.034 29.762 -1.746 0.000 1.594 81 H HN -0.037 nan 8.280 nan 0.000 0.526 82 R N 1.677 121.871 120.500 -0.511 0.000 2.626 82 R HA 0.460 4.786 4.340 -0.023 0.000 0.274 82 R C -1.800 174.261 176.300 -0.399 0.000 1.031 82 R CA -0.894 54.961 56.100 -0.407 0.000 0.898 82 R CB 1.174 31.369 30.300 -0.174 0.000 1.222 82 R HN 0.205 nan 8.270 nan 0.000 0.455 83 F N 2.176 121.991 119.950 -0.225 0.000 2.399 83 F HA 0.446 4.959 4.527 -0.023 0.000 0.342 83 F C 0.458 176.258 175.800 -0.000 0.000 1.106 83 F CA -0.557 57.371 58.000 -0.120 0.000 1.196 83 F CB 1.016 39.883 39.000 -0.221 0.000 1.163 83 F HN 0.290 nan 8.300 nan 0.000 0.547 84 I N 3.390 124.127 120.570 0.278 0.000 2.418 84 I HA 0.423 4.580 4.170 -0.023 0.000 0.287 84 I C -1.188 175.094 176.117 0.275 0.000 1.008 84 I CA -0.693 60.755 61.300 0.246 0.000 1.104 84 I CB 1.672 39.769 38.000 0.161 0.000 1.264 84 I HN 0.147 nan 8.210 nan 0.000 0.438 85 V N 4.623 124.696 119.914 0.265 0.000 2.483 85 V HA 0.338 4.445 4.120 -0.023 0.000 0.297 85 V C -0.818 175.330 176.094 0.090 0.000 1.027 85 V CA -0.525 61.887 62.300 0.186 0.000 0.855 85 V CB 2.078 34.003 31.823 0.171 0.000 0.995 85 V HN 0.607 nan 8.190 nan 0.000 0.424 86 D N 7.139 127.612 120.400 0.122 0.000 2.427 86 D HA 0.394 5.020 4.640 -0.023 0.000 0.226 86 D C -1.483 174.827 176.300 0.017 0.000 1.076 86 D CA -2.077 51.944 54.000 0.035 0.000 0.849 86 D CB 2.498 43.421 40.800 0.206 0.000 1.052 86 D HN 0.242 nan 8.370 nan 0.000 0.515 87 P HA 0.029 nan 4.420 nan 0.000 0.229 87 P C 0.063 177.337 177.300 -0.044 0.000 1.160 87 P CA 0.083 63.159 63.100 -0.041 0.000 0.777 87 P CB 0.713 32.360 31.700 -0.088 0.000 0.814 88 L N 0.649 121.842 121.223 -0.050 0.000 2.680 88 L HA 0.444 4.770 4.340 -0.023 0.000 0.260 88 L C -1.868 175.016 176.870 0.024 0.000 0.975 88 L CA -1.113 53.697 54.840 -0.051 0.000 0.920 88 L CB 1.316 43.245 42.059 -0.217 0.000 1.234 88 L HN -0.322 nan 8.230 nan 0.000 0.429 89 D N 4.237 124.691 120.400 0.089 0.000 2.313 89 D HA 0.615 5.242 4.640 -0.023 0.000 0.239 89 D C 0.899 177.291 176.300 0.153 0.000 1.142 89 D CA 1.066 55.139 54.000 0.123 0.000 0.847 89 D CB 0.989 41.852 40.800 0.105 0.000 1.082 89 D HN 1.015 nan 8.370 nan 0.000 0.480 90 G N 2.786 111.686 108.800 0.167 0.000 2.309 90 G HA2 -0.239 3.707 3.960 -0.023 0.000 0.183 90 G HA3 -0.239 3.707 3.960 -0.023 0.000 0.183 90 G C 1.028 176.046 174.900 0.196 0.000 1.063 90 G CA 0.138 45.370 45.100 0.219 0.000 0.768 90 G HN 0.529 nan 8.290 nan 0.000 0.490 91 T N 0.474 115.111 114.554 0.138 0.000 2.684 91 T HA -0.164 4.172 4.350 -0.023 0.000 0.267 91 T C 2.641 177.450 174.700 0.182 0.000 1.036 91 T CA 2.407 64.573 62.100 0.111 0.000 1.148 91 T CB -0.319 68.608 68.868 0.099 0.000 0.863 91 T HN 0.498 nan 8.240 nan 0.000 0.436 92 T N 2.434 117.105 114.554 0.194 0.000 2.684 92 T HA -0.134 4.202 4.350 -0.023 0.000 0.267 92 T C 2.062 176.877 174.700 0.192 0.000 1.036 92 T CA 1.206 63.399 62.100 0.156 0.000 1.148 92 T CB -0.488 68.449 68.868 0.115 0.000 0.863 92 T HN 0.290 nan 8.240 nan 0.000 0.436 93 N N 0.862 119.687 118.700 0.208 0.000 2.036 93 N HA -0.086 4.641 4.740 -0.023 0.000 0.195 93 N C 1.481 177.178 175.510 0.312 0.000 1.037 93 N CA 1.084 54.296 53.050 0.271 0.000 0.855 93 N CB -0.756 37.947 38.487 0.361 0.000 1.033 93 N HN 0.391 nan 8.380 nan 0.000 0.423 94 F N 1.439 121.440 119.950 0.085 0.000 2.091 94 F HA -0.118 4.395 4.527 -0.023 0.000 0.299 94 F C 2.033 177.830 175.800 -0.005 0.000 1.103 94 F CA 1.268 59.204 58.000 -0.106 0.000 1.228 94 F CB -0.269 38.446 39.000 -0.476 0.000 0.984 94 F HN -0.015 nan 8.300 nan 0.000 0.477 95 L N -0.843 120.493 121.223 0.187 0.000 2.191 95 L HA -0.227 4.099 4.340 -0.023 0.000 0.212 95 L C 2.046 178.834 176.870 -0.138 0.000 1.103 95 L CA 1.000 55.850 54.840 0.017 0.000 0.769 95 L CB -0.785 41.267 42.059 -0.012 0.000 0.908 95 L HN 0.283 nan 8.230 nan 0.000 0.438 96 H N -0.381 118.648 119.070 -0.068 0.000 2.539 96 H HA 0.089 4.632 4.556 -0.022 0.000 0.267 96 H C 1.538 176.830 175.328 -0.060 0.000 0.982 96 H CA 0.708 56.719 56.048 -0.062 0.000 1.146 96 H CB 0.588 30.338 29.762 -0.020 0.000 1.382 96 H HN 0.446 nan 8.280 nan 0.000 0.577 97 G N 1.715 110.510 108.800 -0.008 0.000 2.143 97 G HA2 -0.275 3.672 3.960 -0.023 0.000 0.248 97 G HA3 -0.275 3.672 3.960 -0.023 0.000 0.248 97 G C 0.204 175.278 174.900 0.290 0.000 0.991 97 G CA 0.067 45.146 45.100 -0.035 0.000 0.689 97 G HN 0.322 nan 8.290 nan 0.000 0.522 98 I N 2.148 122.916 120.570 0.330 0.000 2.379 98 I HA 0.226 4.383 4.170 -0.023 0.000 0.290 98 I C -1.461 174.913 176.117 0.427 0.000 1.063 98 I CA -1.980 59.515 61.300 0.324 0.000 1.351 98 I CB 1.217 39.370 38.000 0.254 0.000 1.410 98 I HN -0.088 nan 8.210 nan 0.000 0.505 99 P HA 0.159 nan 4.420 nan 0.000 0.212 99 P C -0.673 176.608 177.300 -0.032 0.000 1.816 99 P CA 0.016 63.154 63.100 0.062 0.000 0.944 99 P CB -0.387 31.324 31.700 0.018 0.000 1.896 100 F N 3.936 123.820 119.950 -0.110 0.000 3.034 100 F HA 0.453 4.967 4.527 -0.022 0.000 0.371 100 F C -1.226 174.590 175.800 0.026 0.000 1.233 100 F CA -0.803 57.083 58.000 -0.191 0.000 1.134 100 F CB 0.817 39.748 39.000 -0.114 0.000 1.495 100 F HN -0.012 nan 8.300 nan 0.000 0.563 101 F N 2.090 121.829 119.950 -0.352 0.000 2.858 101 F HA 0.922 5.435 4.527 -0.023 0.000 0.319 101 F C -1.370 174.281 175.800 -0.249 0.000 1.166 101 F CA -1.176 56.709 58.000 -0.191 0.000 0.899 101 F CB 0.701 39.728 39.000 0.045 0.000 1.332 101 F HN 0.467 nan 8.300 nan 0.000 0.461 102 A N 0.418 123.321 122.820 0.139 0.000 2.610 102 A HA 0.768 5.074 4.320 -0.023 0.000 0.291 102 A C -2.180 175.475 177.584 0.119 0.000 1.086 102 A CA -0.837 51.213 52.037 0.022 0.000 0.677 102 A CB 1.441 20.398 19.000 -0.072 0.000 1.278 102 A HN 1.097 nan 8.150 nan 0.000 0.414 103 V N 0.824 120.817 119.914 0.132 0.000 2.532 103 V HA 0.749 4.855 4.120 -0.023 0.000 0.295 103 V C 0.328 176.515 176.094 0.155 0.000 1.041 103 V CA -0.280 62.106 62.300 0.144 0.000 0.926 103 V CB 1.676 33.607 31.823 0.180 0.000 0.992 103 V HN 0.959 nan 8.190 nan 0.000 0.457 104 S N 5.081 120.866 115.700 0.141 0.000 2.561 104 S HA 0.776 5.233 4.470 -0.023 0.000 0.303 104 S C -1.052 173.645 174.600 0.162 0.000 1.110 104 S CA -0.503 57.791 58.200 0.158 0.000 1.034 104 S CB 0.645 63.942 63.200 0.162 0.000 1.010 104 S HN 0.529 nan 8.310 nan 0.000 0.482 105 I N 3.612 124.280 120.570 0.164 0.000 2.499 105 I HA 0.673 4.830 4.170 -0.023 0.000 0.288 105 I C -0.121 176.118 176.117 0.203 0.000 1.048 105 I CA -0.758 60.646 61.300 0.173 0.000 1.062 105 I CB 1.954 40.023 38.000 0.115 0.000 1.238 105 I HN 0.712 nan 8.210 nan 0.000 0.426 106 A N 5.766 128.727 122.820 0.234 0.000 2.380 106 A HA 0.890 5.197 4.320 -0.023 0.000 0.315 106 A C -1.490 176.248 177.584 0.256 0.000 1.101 106 A CA -0.560 51.608 52.037 0.218 0.000 0.771 106 A CB 1.862 20.968 19.000 0.177 0.000 1.287 106 A HN 0.597 nan 8.150 nan 0.000 0.436 107 L N 0.657 121.991 121.223 0.184 0.000 2.313 107 L HA 0.579 4.905 4.340 -0.023 0.000 0.283 107 L C -0.155 176.708 176.870 -0.012 0.000 1.013 107 L CA -0.066 54.807 54.840 0.054 0.000 0.816 107 L CB 1.485 43.580 42.059 0.059 0.000 1.236 107 L HN 0.784 nan 8.230 nan 0.000 0.419 108 E N 3.171 123.309 120.200 -0.104 0.000 2.151 108 E HA 0.438 4.774 4.350 -0.023 0.000 0.275 108 E C -1.479 175.019 176.600 -0.169 0.000 0.936 108 E CA -0.355 55.986 56.400 -0.099 0.000 0.777 108 E CB 1.403 31.039 29.700 -0.107 0.000 1.108 108 E HN 0.602 nan 8.360 nan 0.000 0.401 109 S N 4.260 119.886 115.700 -0.123 0.000 2.596 109 S HA 0.121 4.578 4.470 -0.023 0.000 0.318 109 S C -0.622 173.853 174.600 -0.209 0.000 1.097 109 S CA -0.386 57.691 58.200 -0.205 0.000 1.080 109 S CB 0.657 63.850 63.200 -0.011 0.000 0.991 109 S HN 0.675 nan 8.310 nan 0.000 0.471 110 Q N 3.069 122.690 119.800 -0.299 0.000 2.435 110 Q HA -0.220 4.107 4.340 -0.023 0.000 0.312 110 Q C 0.952 176.886 176.000 -0.110 0.000 1.333 110 Q CA 0.696 56.384 55.803 -0.192 0.000 0.883 110 Q CB -2.281 26.364 28.738 -0.154 0.000 1.170 110 Q HN 1.626 nan 8.270 nan 0.000 0.443 111 G N -0.408 108.329 108.800 -0.105 0.000 2.168 111 G HA2 -0.353 3.593 3.960 -0.023 0.000 0.263 111 G HA3 -0.353 3.593 3.960 -0.023 0.000 0.263 111 G C 0.007 174.906 174.900 -0.002 0.000 0.977 111 G CA 0.987 46.058 45.100 -0.049 0.000 0.659 111 G HN 0.376 nan 8.290 nan 0.000 0.533 112 K N -0.061 120.332 120.400 -0.012 0.000 2.259 112 K HA 0.614 4.920 4.320 -0.023 0.000 0.252 112 K C 0.143 176.766 176.600 0.038 0.000 0.936 112 K CA -1.220 55.086 56.287 0.032 0.000 0.810 112 K CB 1.688 34.201 32.500 0.021 0.000 1.143 112 K HN -0.001 nan 8.250 nan 0.000 0.427 113 I N 3.901 124.523 120.570 0.087 0.000 2.436 113 I HA -0.031 4.126 4.170 -0.023 0.000 0.289 113 I C 1.200 177.362 176.117 0.075 0.000 1.083 113 I CA 0.234 61.590 61.300 0.093 0.000 1.372 113 I CB 0.545 38.637 38.000 0.154 0.000 1.408 113 I HN 0.558 nan 8.210 nan 0.000 0.516 114 V N 3.203 123.156 119.914 0.065 0.000 3.645 114 V HA 0.679 4.786 4.120 -0.023 0.000 0.275 114 V C 0.550 176.694 176.094 0.084 0.000 1.356 114 V CA 0.222 62.561 62.300 0.065 0.000 1.051 114 V CB 0.362 32.217 31.823 0.053 0.000 0.828 114 V HN 0.711 nan 8.190 nan 0.000 0.441 115 A N -0.570 122.311 122.820 0.102 0.000 2.574 115 A HA 0.912 5.219 4.320 -0.023 0.000 0.297 115 A C -0.323 177.348 177.584 0.145 0.000 1.062 115 A CA -0.003 52.108 52.037 0.123 0.000 0.686 115 A CB 1.508 20.586 19.000 0.130 0.000 1.285 115 A HN 1.179 nan 8.150 nan 0.000 0.403 116 G N -0.269 108.621 108.800 0.150 0.000 2.753 116 G HA2 0.627 4.574 3.960 -0.023 0.000 0.297 116 G HA3 0.627 4.574 3.960 -0.023 0.000 0.297 116 G C -1.751 173.250 174.900 0.169 0.000 1.430 116 G CA -0.429 44.769 45.100 0.163 0.000 1.040 116 G HN 1.216 nan 8.290 nan 0.000 0.530 117 V N 2.531 122.548 119.914 0.171 0.000 2.638 117 V HA 0.581 4.688 4.120 -0.023 0.000 0.306 117 V C -0.478 175.743 176.094 0.211 0.000 1.052 117 V CA -0.593 61.814 62.300 0.179 0.000 0.885 117 V CB 1.691 33.589 31.823 0.124 0.000 0.999 117 V HN 0.683 nan 8.190 nan 0.000 0.424 118 I N 4.892 125.633 120.570 0.286 0.000 2.466 118 I HA 0.474 4.630 4.170 -0.023 0.000 0.289 118 I C -1.570 174.815 176.117 0.447 0.000 1.026 118 I CA -0.730 60.752 61.300 0.304 0.000 1.078 118 I CB 2.000 40.133 38.000 0.223 0.000 1.249 118 I HN 0.625 nan 8.210 nan 0.000 0.429 119 Y N 6.792 127.198 120.300 0.176 0.000 2.329 119 Y HA 0.431 4.968 4.550 -0.023 0.000 0.328 119 Y C -0.683 175.261 175.900 0.072 0.000 0.992 119 Y CA -1.260 56.918 58.100 0.130 0.000 1.151 119 Y CB 1.266 39.764 38.460 0.064 0.000 1.150 119 Y HN 0.537 nan 8.280 nan 0.000 0.450 120 N N 8.579 127.063 118.700 -0.360 0.000 2.500 120 N HA 0.302 5.028 4.740 -0.023 0.000 0.236 120 N C -2.274 172.687 175.510 -0.915 0.000 1.022 120 N CA -2.546 50.175 53.050 -0.549 0.000 0.935 120 N CB 1.517 39.804 38.487 -0.333 0.000 1.147 120 N HN 0.414 nan 8.380 nan 0.000 0.512 121 P HA -0.025 nan 4.420 nan 0.000 0.231 121 P C 1.411 178.466 177.300 -0.410 0.000 1.168 121 P CA 0.257 62.896 63.100 -0.769 0.000 0.779 121 P CB 0.672 32.196 31.700 -0.293 0.000 0.844 122 I N 1.205 121.466 120.570 -0.515 0.000 2.179 122 I HA -0.173 3.983 4.170 -0.023 0.000 0.242 122 I C 1.348 177.319 176.117 -0.243 0.000 1.088 122 I CA 1.713 62.769 61.300 -0.408 0.000 1.357 122 I CB -1.638 36.000 38.000 -0.602 0.000 1.051 122 I HN 0.047 nan 8.210 nan 0.000 0.409 123 N N 0.093 118.652 118.700 -0.236 0.000 2.236 123 N HA -0.037 4.689 4.740 -0.023 0.000 0.196 123 N C -0.324 175.149 175.510 -0.062 0.000 1.114 123 N CA 0.004 52.998 53.050 -0.093 0.000 0.859 123 N CB 0.288 38.767 38.487 -0.013 0.000 0.982 123 N HN 0.151 nan 8.380 nan 0.000 0.493 124 D N 1.701 122.019 120.400 -0.136 0.000 2.697 124 D HA -0.195 4.432 4.640 -0.023 0.000 0.238 124 D C -1.135 175.179 176.300 0.022 0.000 1.152 124 D CA 0.827 54.816 54.000 -0.019 0.000 0.666 124 D CB -1.009 39.819 40.800 0.047 0.000 1.037 124 D HN 0.409 nan 8.370 nan 0.000 0.423 125 E N 0.279 120.462 120.200 -0.028 0.000 2.113 125 E HA 0.434 4.770 4.350 -0.023 0.000 0.273 125 E C -0.483 176.098 176.600 -0.031 0.000 0.924 125 E CA -1.091 55.314 56.400 0.009 0.000 0.764 125 E CB 1.591 31.433 29.700 0.236 0.000 1.104 125 E HN 0.183 nan 8.360 nan 0.000 0.406 126 L N 4.639 125.727 121.223 -0.226 0.000 2.298 126 L HA 0.461 4.787 4.340 -0.023 0.000 0.284 126 L C -1.723 175.001 176.870 -0.243 0.000 1.013 126 L CA -0.319 54.498 54.840 -0.038 0.000 0.824 126 L CB 0.225 42.234 42.059 -0.083 0.000 1.221 126 L HN 0.340 nan 8.230 nan 0.000 0.418 127 F N 3.001 123.097 119.950 0.242 0.000 2.458 127 F HA 0.749 5.263 4.527 -0.022 0.000 0.336 127 F C 0.518 176.430 175.800 0.187 0.000 1.114 127 F CA -0.421 57.727 58.000 0.246 0.000 0.987 127 F CB 2.141 41.282 39.000 0.236 0.000 1.130 127 F HN 0.540 nan 8.300 nan 0.000 0.458 128 T N 0.184 114.950 114.554 0.354 0.000 2.903 128 T HA 0.938 5.274 4.350 -0.023 0.000 0.299 128 T C -1.037 173.850 174.700 0.311 0.000 1.093 128 T CA -0.950 61.308 62.100 0.263 0.000 1.002 128 T CB 1.968 70.921 68.868 0.141 0.000 1.127 128 T HN 0.978 nan 8.240 nan 0.000 0.488 129 A N 1.607 124.570 122.820 0.237 0.000 2.566 129 A HA 0.753 5.059 4.320 -0.023 0.000 0.297 129 A C -1.157 176.527 177.584 0.167 0.000 1.059 129 A CA -0.952 51.224 52.037 0.232 0.000 0.691 129 A CB 1.460 20.569 19.000 0.182 0.000 1.282 129 A HN 0.875 nan 8.150 nan 0.000 0.401 130 E N 0.653 120.947 120.200 0.157 0.000 2.277 130 E HA 0.421 4.757 4.350 -0.023 0.000 0.266 130 E C -0.462 176.197 176.600 0.099 0.000 0.901 130 E CA -1.094 55.375 56.400 0.113 0.000 0.782 130 E CB 2.211 31.967 29.700 0.092 0.000 1.228 130 E HN 0.618 nan 8.360 nan 0.000 0.424 131 R N 0.590 121.137 120.500 0.077 0.000 2.480 131 R HA 0.048 4.375 4.340 -0.023 0.000 0.303 131 R C 0.715 177.049 176.300 0.056 0.000 0.985 131 R CA 1.517 57.652 56.100 0.059 0.000 1.051 131 R CB -0.307 30.022 30.300 0.049 0.000 0.935 131 R HN 0.874 nan 8.270 nan 0.000 0.410 132 G N 2.273 111.102 108.800 0.048 0.000 2.162 132 G HA2 -0.352 3.595 3.960 -0.023 0.000 0.260 132 G HA3 -0.352 3.595 3.960 -0.023 0.000 0.260 132 G C 0.536 175.478 174.900 0.070 0.000 0.976 132 G CA 0.716 45.844 45.100 0.047 0.000 0.655 132 G HN 0.735 nan 8.290 nan 0.000 0.533 133 S N -0.673 115.089 115.700 0.104 0.000 2.506 133 S HA 0.542 4.998 4.470 -0.023 0.000 0.219 133 S C 1.606 176.330 174.600 0.206 0.000 1.031 133 S CA 1.270 59.576 58.200 0.176 0.000 0.911 133 S CB 0.780 64.112 63.200 0.219 0.000 0.812 133 S HN 2.509 nan 8.310 nan 0.000 0.497 134 G N 0.731 109.594 108.800 0.105 0.000 2.712 134 G HA2 0.343 4.290 3.960 -0.023 0.000 0.683 134 G HA3 0.343 4.290 3.960 -0.023 0.000 0.683 134 G C -0.277 174.620 174.900 -0.005 0.000 1.320 134 G CA -0.556 44.530 45.100 -0.024 0.000 0.847 134 G HN 1.326 nan 8.290 nan 0.000 0.553 135 A N -0.298 122.439 122.820 -0.138 0.000 2.312 135 A HA 0.925 5.231 4.320 -0.023 0.000 0.328 135 A C -0.695 176.750 177.584 -0.233 0.000 1.158 135 A CA -0.317 51.719 52.037 -0.001 0.000 0.821 135 A CB 0.776 19.804 19.000 0.047 0.000 1.170 135 A HN 1.327 nan 8.150 nan 0.000 0.490 136 F N 0.331 120.366 119.950 0.141 0.000 2.551 136 F HA 0.566 5.079 4.527 -0.022 0.000 0.316 136 F C -0.619 175.288 175.800 0.180 0.000 1.089 136 F CA -0.533 57.540 58.000 0.122 0.000 0.915 136 F CB 2.170 41.199 39.000 0.048 0.000 1.186 136 F HN 0.540 nan 8.300 nan 0.000 0.456 137 F N 3.887 123.920 119.950 0.138 0.000 2.427 137 F HA 0.455 4.969 4.527 -0.021 0.000 0.348 137 F C 0.185 175.944 175.800 -0.069 0.000 1.125 137 F CA -1.108 56.850 58.000 -0.071 0.000 0.989 137 F CB 0.715 39.661 39.000 -0.089 0.000 1.165 137 F HN 0.534 nan 8.300 nan 0.000 0.442 138 N N 5.257 123.444 118.700 -0.855 0.000 2.699 138 N HA -0.257 4.470 4.740 -0.023 0.000 0.256 138 N C -0.309 175.018 175.510 -0.304 0.000 0.993 138 N CA 1.580 54.225 53.050 -0.674 0.000 0.759 138 N CB -0.980 36.903 38.487 -1.008 0.000 0.906 138 N HN 0.808 nan 8.380 nan 0.000 0.541 139 D N -3.070 117.255 120.400 -0.125 0.000 3.079 139 D HA -0.207 4.419 4.640 -0.023 0.000 0.214 139 D C -0.267 176.126 176.300 0.154 0.000 1.145 139 D CA 1.015 54.998 54.000 -0.029 0.000 0.958 139 D CB -0.331 40.407 40.800 -0.104 0.000 1.117 139 D HN 0.420 nan 8.370 nan 0.000 0.416 140 R N 0.512 121.136 120.500 0.206 0.000 2.670 140 R HA 0.462 4.788 4.340 -0.023 0.000 0.289 140 R C 0.601 177.019 176.300 0.196 0.000 0.965 140 R CA -0.672 55.557 56.100 0.214 0.000 0.899 140 R CB 1.309 31.677 30.300 0.114 0.000 1.173 140 R HN 0.037 nan 8.270 nan 0.000 0.456 141 R N 0.812 121.310 120.500 -0.004 0.000 2.698 141 R HA 0.132 4.458 4.340 -0.023 0.000 0.266 141 R C 0.257 176.481 176.300 -0.128 0.000 1.026 141 R CA 0.266 56.148 56.100 -0.364 0.000 1.102 141 R CB 0.108 30.203 30.300 -0.341 0.000 0.978 141 R HN 0.784 nan 8.270 nan 0.000 0.436 142 C N 0.851 120.067 119.300 -0.141 0.000 2.994 142 C HA 0.899 5.345 4.460 -0.023 0.000 0.304 142 C C -0.796 174.166 174.990 -0.048 0.000 1.273 142 C CA -1.238 57.768 59.018 -0.019 0.000 1.537 142 C CB 1.980 29.780 27.740 0.100 0.000 2.001 142 C HN 1.093 nan 8.230 nan 0.000 0.471 143 R N 0.556 121.043 120.500 -0.021 0.000 2.781 143 R HA 0.808 5.134 4.340 -0.023 0.000 0.269 143 R C -0.479 175.822 176.300 0.001 0.000 1.025 143 R CA -0.447 55.642 56.100 -0.018 0.000 0.914 143 R CB 0.342 30.628 30.300 -0.023 0.000 1.236 143 R HN 1.692 nan 8.270 nan 0.000 0.465 144 V N -0.300 119.622 119.914 0.014 0.000 3.139 144 V HA 0.288 4.394 4.120 -0.023 0.000 0.307 144 V C 0.613 176.731 176.094 0.039 0.000 1.095 144 V CA -0.139 62.182 62.300 0.035 0.000 1.160 144 V CB 0.776 32.635 31.823 0.059 0.000 1.003 144 V HN 0.998 nan 8.190 nan 0.000 0.489 145 S N 2.541 118.269 115.700 0.047 0.000 2.580 145 S HA 0.460 4.916 4.470 -0.023 0.000 0.266 145 S C 0.811 175.447 174.600 0.059 0.000 1.354 145 S CA -0.073 58.154 58.200 0.044 0.000 1.008 145 S CB 1.001 64.229 63.200 0.047 0.000 0.898 145 S HN 2.047 nan 8.310 nan 0.000 0.555 146 A N 1.756 124.604 122.820 0.046 0.000 2.423 146 A HA 0.305 4.612 4.320 -0.023 0.000 0.246 146 A C 0.862 178.464 177.584 0.028 0.000 1.278 146 A CA -0.586 51.479 52.037 0.047 0.000 0.903 146 A CB -0.233 18.785 19.000 0.030 0.000 0.997 146 A HN 0.803 nan 8.150 nan 0.000 0.510 147 R N -0.139 120.381 120.500 0.033 0.000 2.643 147 R HA 0.287 4.614 4.340 -0.023 0.000 0.270 147 R C 0.574 176.876 176.300 0.003 0.000 1.061 147 R CA 0.065 56.174 56.100 0.014 0.000 1.107 147 R CB 0.521 30.838 30.300 0.028 0.000 0.999 147 R HN 0.325 nan 8.270 nan 0.000 0.460 148 R N 1.200 121.673 120.500 -0.044 0.000 2.394 148 R HA 0.132 4.459 4.340 -0.023 0.000 0.220 148 R C 0.012 176.287 176.300 -0.041 0.000 0.887 148 R CA 0.094 56.138 56.100 -0.095 0.000 1.034 148 R CB 0.714 30.867 30.300 -0.245 0.000 1.179 148 R HN 0.425 nan 8.270 nan 0.000 0.561 149 R N 0.924 121.409 120.500 -0.025 0.000 2.445 149 R HA 0.297 4.624 4.340 -0.023 0.000 0.308 149 R C 0.918 177.219 176.300 0.001 0.000 0.961 149 R CA -0.409 55.682 56.100 -0.014 0.000 0.862 149 R CB 1.664 31.953 30.300 -0.020 0.000 1.144 149 R HN -0.056 nan 8.270 nan 0.000 0.447 150 L N 2.222 123.446 121.223 0.001 0.000 2.127 150 L HA -0.245 4.082 4.340 -0.023 0.000 0.211 150 L C 2.337 179.210 176.870 0.006 0.000 1.089 150 L CA 1.693 56.536 54.840 0.004 0.000 0.757 150 L CB -0.363 41.690 42.059 -0.011 0.000 0.899 150 L HN 0.758 nan 8.230 nan 0.000 0.434 151 E N -0.475 119.725 120.200 -0.000 0.000 2.333 151 E HA -0.229 4.108 4.350 -0.023 0.000 0.198 151 E C 0.761 177.366 176.600 0.008 0.000 1.007 151 E CA 1.323 57.724 56.400 0.001 0.000 0.845 151 E CB -0.162 29.536 29.700 -0.004 0.000 0.766 151 E HN 0.505 nan 8.360 nan 0.000 0.507 152 D N 0.195 120.601 120.400 0.010 0.000 2.339 152 D HA 0.084 4.711 4.640 -0.023 0.000 0.217 152 D C 0.015 176.331 176.300 0.027 0.000 1.050 152 D CA 0.057 54.066 54.000 0.015 0.000 0.856 152 D CB 0.097 40.903 40.800 0.009 0.000 0.922 152 D HN 0.152 nan 8.370 nan 0.000 0.518 153 C N 0.789 120.109 119.300 0.034 0.000 2.364 153 C HA 0.509 4.955 4.460 -0.023 0.000 0.356 153 C C 0.485 175.513 174.990 0.063 0.000 1.201 153 C CA -0.736 58.313 59.018 0.052 0.000 2.227 153 C CB 1.964 29.739 27.740 0.058 0.000 2.387 153 C HN -0.065 nan 8.230 nan 0.000 0.546 154 V N 4.702 124.665 119.914 0.083 0.000 2.370 154 V HA 0.464 4.570 4.120 -0.023 0.000 0.283 154 V C -0.290 175.884 176.094 0.132 0.000 1.023 154 V CA -0.217 62.141 62.300 0.098 0.000 0.857 154 V CB 1.123 33.011 31.823 0.108 0.000 0.985 154 V HN 0.586 nan 8.190 nan 0.000 0.443 155 I N 4.152 124.806 120.570 0.141 0.000 2.406 155 I HA 0.663 4.820 4.170 -0.023 0.000 0.290 155 I C 0.464 176.694 176.117 0.188 0.000 0.999 155 I CA -0.519 60.906 61.300 0.209 0.000 1.124 155 I CB 1.563 39.720 38.000 0.263 0.000 1.289 155 I HN 0.656 nan 8.210 nan 0.000 0.441 156 A N 4.443 127.405 122.820 0.237 0.000 2.279 156 A HA 0.821 5.127 4.320 -0.023 0.000 0.303 156 A C 0.049 177.693 177.584 0.100 0.000 1.108 156 A CA -0.324 51.817 52.037 0.174 0.000 0.830 156 A CB 1.295 20.492 19.000 0.328 0.000 1.106 156 A HN 0.727 nan 8.150 nan 0.000 0.493 157 T N -0.765 113.711 114.554 -0.130 0.000 2.853 157 T HA 0.628 4.964 4.350 -0.023 0.000 0.311 157 T C -0.330 174.144 174.700 -0.376 0.000 1.307 157 T CA 0.200 61.908 62.100 -0.652 0.000 1.019 157 T CB 1.515 69.743 68.868 -1.066 0.000 1.264 157 T HN 1.455 nan 8.240 nan 0.000 0.497 158 G N 2.462 110.918 108.800 -0.574 0.000 2.452 158 G HA2 0.668 4.615 3.960 -0.023 0.000 0.324 158 G HA3 0.668 4.615 3.960 -0.023 0.000 0.324 158 G C -0.876 173.677 174.900 -0.579 0.000 1.214 158 G CA -0.681 44.214 45.100 -0.341 0.000 0.947 158 G HN 0.708 nan 8.290 nan 0.000 0.478 159 M N 2.576 121.846 119.600 -0.549 0.000 2.436 159 M HA 0.356 4.823 4.480 -0.023 0.000 0.331 159 M C -2.176 173.704 176.300 -0.701 0.000 1.135 159 M CA -1.820 52.951 55.300 -0.881 0.000 0.987 159 M CB 2.503 34.715 32.600 -0.646 0.000 1.687 159 M HN 0.315 nan 8.290 nan 0.000 0.445 160 P HA 0.229 nan 4.420 nan 0.000 0.274 160 P C -1.379 175.562 177.300 -0.599 0.000 1.237 160 P CA 0.117 62.840 63.100 -0.629 0.000 0.793 160 P CB 0.522 31.948 31.700 -0.456 0.000 0.977 161 H N -0.569 118.448 119.070 -0.089 0.000 3.476 161 H HA 0.400 4.943 4.556 -0.023 0.000 0.317 161 H C 0.576 176.040 175.328 0.226 0.000 1.674 161 H CA -1.287 54.785 56.048 0.041 0.000 1.247 161 H CB 0.008 29.771 29.762 0.002 0.000 1.740 161 H HN 0.301 nan 8.280 nan 0.000 0.667 166 G N 1.142 110.029 108.800 0.146 0.000 2.136 166 G HA2 -0.312 3.634 3.960 -0.023 0.000 0.242 166 G HA3 -0.312 3.634 3.960 -0.023 0.000 0.242 166 G C 1.068 176.110 174.900 0.237 0.000 0.989 166 G CA 0.669 45.863 45.100 0.157 0.000 0.682 166 G HN 0.771 nan 8.290 nan 0.000 0.522 167 H N -0.228 118.880 119.070 0.063 0.000 2.353 167 H HA -0.074 4.468 4.556 -0.023 0.000 0.300 167 H C 2.869 178.279 175.328 0.136 0.000 1.090 167 H CA 1.294 57.402 56.048 0.100 0.000 1.327 167 H CB -0.066 29.732 29.762 0.060 0.000 1.383 167 H HN 0.470 nan 8.280 nan 0.000 0.508 168 G N 0.137 109.068 108.800 0.218 0.000 2.421 168 G HA2 -0.249 3.697 3.960 -0.023 0.000 0.216 168 G HA3 -0.249 3.697 3.960 -0.023 0.000 0.216 168 G C 1.775 176.739 174.900 0.108 0.000 1.171 168 G CA 1.287 46.468 45.100 0.134 0.000 0.775 168 G HN 0.302 nan 8.290 nan 0.000 0.543 169 T N -0.159 114.462 114.554 0.112 0.000 2.746 169 T HA -0.177 4.160 4.350 -0.023 0.000 0.267 169 T C 1.941 176.699 174.700 0.097 0.000 1.039 169 T CA 1.366 63.516 62.100 0.084 0.000 1.142 169 T CB -0.367 68.553 68.868 0.087 0.000 0.866 169 T HN 0.371 nan 8.240 nan 0.000 0.444 170 Y N 1.608 121.947 120.300 0.066 0.000 2.128 170 Y HA -0.146 4.395 4.550 -0.015 0.000 0.284 170 Y C 2.002 177.959 175.900 0.095 0.000 1.154 170 Y CA 1.289 59.441 58.100 0.086 0.000 1.149 170 Y CB -0.414 38.045 38.460 -0.001 0.000 0.976 170 Y HN 0.124 nan 8.280 nan 0.000 0.505 171 L N -0.380 120.854 121.223 0.017 0.000 2.141 171 L HA -0.217 4.110 4.340 -0.023 0.000 0.209 171 L C 2.291 179.104 176.870 -0.095 0.000 1.094 171 L CA 1.086 55.901 54.840 -0.042 0.000 0.763 171 L CB -0.459 41.643 42.059 0.072 0.000 0.908 171 L HN 0.321 nan 8.230 nan 0.000 0.437 172 I N -0.304 120.223 120.570 -0.071 0.000 2.179 172 I HA -0.278 3.878 4.170 -0.023 0.000 0.242 172 I C 2.406 178.434 176.117 -0.149 0.000 1.088 172 I CA 1.386 62.635 61.300 -0.085 0.000 1.357 172 I CB -0.342 37.623 38.000 -0.058 0.000 1.051 172 I HN 0.259 nan 8.210 nan 0.000 0.409 173 E N 0.657 120.740 120.200 -0.196 0.000 2.058 173 E HA -0.271 4.066 4.350 -0.023 0.000 0.194 173 E C 2.135 178.554 176.600 -0.303 0.000 0.997 173 E CA 1.317 57.543 56.400 -0.289 0.000 0.801 173 E CB -0.241 29.316 29.700 -0.239 0.000 0.746 173 E HN 0.284 nan 8.360 nan 0.000 0.450 174 L N 1.509 122.565 121.223 -0.278 0.000 2.017 174 L HA -0.190 4.136 4.340 -0.023 0.000 0.208 174 L C 2.393 179.211 176.870 -0.086 0.000 1.073 174 L CA 1.763 56.530 54.840 -0.121 0.000 0.745 174 L CB -0.393 41.533 42.059 -0.222 0.000 0.894 174 L HN -0.036 nan 8.230 nan 0.000 0.432 175 R N -0.547 119.892 120.500 -0.101 0.000 2.096 175 R HA -0.229 4.098 4.340 -0.023 0.000 0.240 175 R C 2.035 178.284 176.300 -0.085 0.000 1.139 175 R CA 2.059 58.117 56.100 -0.071 0.000 0.952 175 R CB -0.323 29.940 30.300 -0.062 0.000 0.854 175 R HN 0.496 nan 8.270 nan 0.000 0.436 176 N N -0.104 118.519 118.700 -0.128 0.000 2.142 176 N HA -0.121 4.605 4.740 -0.023 0.000 0.186 176 N C 1.810 177.231 175.510 -0.147 0.000 1.023 176 N CA 1.422 54.389 53.050 -0.140 0.000 0.852 176 N CB -0.292 38.086 38.487 -0.181 0.000 0.998 176 N HN 0.094 nan 8.380 nan 0.000 0.424 177 V N 1.477 121.275 119.914 -0.193 0.000 2.323 177 V HA -0.104 4.003 4.120 -0.023 0.000 0.244 177 V C 2.340 178.400 176.094 -0.056 0.000 1.041 177 V CA 1.161 63.361 62.300 -0.167 0.000 1.025 177 V CB -0.454 31.200 31.823 -0.280 0.000 0.656 177 V HN 0.218 nan 8.190 nan 0.000 0.451 178 M N 0.228 119.815 119.600 -0.022 0.000 2.195 178 M HA -0.198 4.269 4.480 -0.023 0.000 0.260 178 M C 2.207 178.501 176.300 -0.010 0.000 1.066 178 M CA 2.100 57.402 55.300 0.004 0.000 1.089 178 M CB -0.532 32.072 32.600 0.007 0.000 1.377 178 M HN 0.411 nan 8.290 nan 0.000 0.411 179 A N -0.471 122.332 122.820 -0.028 0.000 2.121 179 A HA -0.092 4.215 4.320 -0.023 0.000 0.218 179 A C 1.798 179.367 177.584 -0.024 0.000 1.154 179 A CA 1.237 53.259 52.037 -0.026 0.000 0.679 179 A CB -0.211 18.768 19.000 -0.035 0.000 0.795 179 A HN 0.414 nan 8.150 nan 0.000 0.458 180 E N -0.851 119.332 120.200 -0.028 0.000 2.514 180 E HA 0.151 4.487 4.350 -0.023 0.000 0.215 180 E C 0.461 177.054 176.600 -0.011 0.000 0.946 180 E CA 0.612 56.996 56.400 -0.026 0.000 1.038 180 E CB 0.476 30.151 29.700 -0.042 0.000 1.069 180 E HN 0.504 nan 8.360 nan 0.000 0.503 181 V N -1.838 118.076 119.914 -0.001 0.000 2.994 181 V HA 0.464 4.571 4.120 -0.023 0.000 0.318 181 V C 1.127 177.233 176.094 0.019 0.000 1.085 181 V CA -0.659 61.650 62.300 0.015 0.000 0.998 181 V CB 1.840 33.683 31.823 0.033 0.000 1.063 181 V HN -0.193 nan 8.190 nan 0.000 0.447 182 S N 1.091 116.806 115.700 0.025 0.000 2.489 182 S HA 0.413 4.870 4.470 -0.023 0.000 0.228 182 S C 0.680 175.298 174.600 0.030 0.000 0.995 182 S CA 0.954 59.169 58.200 0.025 0.000 0.934 182 S CB -0.213 63.003 63.200 0.027 0.000 0.771 182 S HN 1.541 nan 8.310 nan 0.000 0.522 183 G N 0.397 109.220 108.800 0.038 0.000 2.655 183 G HA2 0.504 4.451 3.960 -0.023 0.000 0.296 183 G HA3 0.504 4.451 3.960 -0.023 0.000 0.296 183 G C -1.578 173.348 174.900 0.043 0.000 1.485 183 G CA -0.663 44.459 45.100 0.036 0.000 0.869 183 G HN 0.046 nan 8.290 nan 0.000 0.540 184 I N 1.113 121.698 120.570 0.025 0.000 2.493 184 I HA 0.622 4.778 4.170 -0.023 0.000 0.298 184 I C -0.350 175.717 176.117 -0.083 0.000 0.998 184 I CA -0.874 60.436 61.300 0.016 0.000 1.137 184 I CB 1.950 39.976 38.000 0.043 0.000 1.310 184 I HN 0.341 nan 8.210 nan 0.000 0.445 185 R N 4.621 125.009 120.500 -0.186 0.000 2.750 185 R HA 0.538 4.864 4.340 -0.023 0.000 0.281 185 R C -0.533 175.433 176.300 -0.557 0.000 0.972 185 R CA -0.923 54.879 56.100 -0.497 0.000 0.912 185 R CB 2.581 32.354 30.300 -0.878 0.000 1.187 185 R HN 0.438 nan 8.270 nan 0.000 0.464 186 R N 2.884 123.024 120.500 -0.599 0.000 2.576 186 R HA 0.221 4.547 4.340 -0.023 0.000 0.283 186 R C -0.359 175.752 176.300 -0.315 0.000 1.493 186 R CA -0.290 55.593 56.100 -0.362 0.000 1.170 186 R CB 0.057 30.242 30.300 -0.192 0.000 1.189 186 R HN 0.483 nan 8.270 nan 0.000 0.542 187 F N 0.450 120.383 119.950 -0.028 0.000 2.473 187 F HA 0.241 4.756 4.527 -0.020 0.000 0.294 187 F C 1.852 177.692 175.800 0.066 0.000 1.103 187 F CA 0.926 58.880 58.000 -0.076 0.000 1.442 187 F CB 0.403 39.295 39.000 -0.180 0.000 1.097 187 F HN 0.763 nan 8.300 nan 0.000 0.547 188 G N 0.402 109.352 108.800 0.251 0.000 2.154 188 G HA2 -0.151 3.795 3.960 -0.023 0.000 0.186 188 G HA3 -0.151 3.795 3.960 -0.023 0.000 0.186 188 G C 0.012 175.054 174.900 0.237 0.000 1.000 188 G CA 0.043 45.271 45.100 0.213 0.000 0.664 188 G HN 0.471 nan 8.290 nan 0.000 0.513 189 T N -3.001 111.700 114.554 0.244 0.000 3.078 189 T HA 0.788 5.124 4.350 -0.023 0.000 0.328 189 T C 1.014 175.738 174.700 0.041 0.000 0.987 189 T CA 0.437 62.628 62.100 0.151 0.000 1.049 189 T CB 1.417 70.340 68.868 0.092 0.000 1.011 189 T HN 1.331 nan 8.240 nan 0.000 0.463 190 A N 3.368 126.218 122.820 0.049 0.000 1.841 190 A HA 0.353 4.659 4.320 -0.023 0.000 0.214 190 A C 2.555 180.050 177.584 -0.148 0.000 1.195 190 A CA 1.519 53.547 52.037 -0.015 0.000 0.611 190 A CB -1.270 17.803 19.000 0.122 0.000 0.835 190 A HN 1.256 nan 8.150 nan 0.000 0.443 191 A N -0.806 121.989 122.820 -0.042 0.000 1.908 191 A HA -0.080 4.226 4.320 -0.023 0.000 0.218 191 A C 2.136 179.624 177.584 -0.160 0.000 1.181 191 A CA 1.871 53.877 52.037 -0.053 0.000 0.627 191 A CB -0.628 18.393 19.000 0.036 0.000 0.818 191 A HN 0.628 nan 8.150 nan 0.000 0.445 192 L N -0.117 120.985 121.223 -0.202 0.000 2.156 192 L HA -0.095 4.231 4.340 -0.023 0.000 0.208 192 L C 1.667 178.319 176.870 -0.363 0.000 1.095 192 L CA 1.962 56.600 54.840 -0.336 0.000 0.770 192 L CB -0.575 41.169 42.059 -0.526 0.000 0.914 192 L HN 0.357 nan 8.230 nan 0.000 0.439 193 D N -0.678 119.522 120.400 -0.333 0.000 2.144 193 D HA -0.165 4.462 4.640 -0.023 0.000 0.199 193 D C 2.237 178.292 176.300 -0.407 0.000 0.984 193 D CA 1.389 55.162 54.000 -0.378 0.000 0.834 193 D CB 0.117 40.460 40.800 -0.761 0.000 0.955 193 D HN 0.360 nan 8.370 nan 0.000 0.465 194 L N 0.822 121.773 121.223 -0.453 0.000 2.056 194 L HA -0.129 4.197 4.340 -0.023 0.000 0.207 194 L C 2.671 179.438 176.870 -0.172 0.000 1.078 194 L CA 0.937 55.624 54.840 -0.254 0.000 0.749 194 L CB -0.370 41.593 42.059 -0.159 0.000 0.901 194 L HN -0.053 nan 8.230 nan 0.000 0.433 195 A N -0.670 121.989 122.820 -0.267 0.000 1.908 195 A HA -0.255 4.052 4.320 -0.023 0.000 0.218 195 A C 2.088 179.430 177.584 -0.402 0.000 1.181 195 A CA 1.568 53.309 52.037 -0.493 0.000 0.627 195 A CB -0.835 17.535 19.000 -1.050 0.000 0.818 195 A HN 0.349 nan 8.150 nan 0.000 0.445 196 Y N -0.141 119.893 120.300 -0.444 0.000 2.224 196 Y HA -0.136 4.399 4.550 -0.024 0.000 0.289 196 Y C 2.640 178.483 175.900 -0.096 0.000 1.146 196 Y CA 0.897 58.864 58.100 -0.221 0.000 1.182 196 Y CB -0.698 37.716 38.460 -0.077 0.000 0.983 196 Y HN 0.106 nan 8.280 nan 0.000 0.524 197 V N -0.512 119.443 119.914 0.069 0.000 2.358 197 V HA -0.302 3.804 4.120 -0.023 0.000 0.246 197 V C 2.512 178.623 176.094 0.029 0.000 1.047 197 V CA 1.694 64.037 62.300 0.072 0.000 1.035 197 V CB -1.364 30.519 31.823 0.101 0.000 0.658 197 V HN 0.412 nan 8.190 nan 0.000 0.452 198 A N -0.225 122.591 122.820 -0.006 0.000 2.019 198 A HA 0.012 4.318 4.320 -0.023 0.000 0.219 198 A C 2.166 179.761 177.584 0.019 0.000 1.164 198 A CA 1.789 53.830 52.037 0.008 0.000 0.644 198 A CB -0.459 18.548 19.000 0.013 0.000 0.805 198 A HN 0.594 nan 8.150 nan 0.000 0.449 199 A N -2.050 120.764 122.820 -0.011 0.000 2.275 199 A HA 0.442 4.749 4.320 -0.023 0.000 0.212 199 A C 1.682 179.222 177.584 -0.074 0.000 1.201 199 A CA 1.063 53.091 52.037 -0.015 0.000 0.843 199 A CB -0.733 18.264 19.000 -0.007 0.000 0.873 199 A HN 1.817 nan 8.150 nan 0.000 0.492 200 G N -0.329 108.446 108.800 -0.042 0.000 2.148 200 G HA2 -0.299 3.648 3.960 -0.023 0.000 0.254 200 G HA3 -0.299 3.648 3.960 -0.023 0.000 0.254 200 G C 0.993 175.867 174.900 -0.043 0.000 0.981 200 G CA 0.652 45.737 45.100 -0.024 0.000 0.670 200 G HN 0.546 nan 8.290 nan 0.000 0.528 201 R N 0.000 120.444 120.500 -0.094 0.000 2.127 201 R HA 0.148 4.475 4.340 -0.023 0.000 0.217 201 R C 1.590 177.934 176.300 0.074 0.000 1.074 201 R CA 1.559 57.601 56.100 -0.096 0.000 0.991 201 R CB -0.025 30.055 30.300 -0.367 0.000 0.895 201 R HN 0.623 nan 8.270 nan 0.000 0.450 202 T N -2.657 111.982 114.554 0.141 0.000 2.926 202 T HA 0.264 4.600 4.350 -0.023 0.000 0.289 202 T C 0.058 174.845 174.700 0.147 0.000 1.054 202 T CA -1.003 61.211 62.100 0.189 0.000 1.015 202 T CB 2.150 71.188 68.868 0.283 0.000 1.167 202 T HN -0.160 nan 8.240 nan 0.000 0.526 203 D N -0.122 120.368 120.400 0.149 0.000 2.367 203 D HA 0.312 4.938 4.640 -0.023 0.000 0.207 203 D C 0.907 177.301 176.300 0.156 0.000 1.034 203 D CA 0.409 54.486 54.000 0.129 0.000 0.861 203 D CB 0.731 41.594 40.800 0.104 0.000 0.943 203 D HN 0.888 nan 8.370 nan 0.000 0.515 204 G N 0.298 109.221 108.800 0.206 0.000 2.451 204 G HA2 0.418 4.365 3.960 -0.023 0.000 0.292 204 G HA3 0.418 4.365 3.960 -0.023 0.000 0.292 204 G C -2.251 172.876 174.900 0.377 0.000 1.427 204 G CA -0.801 44.450 45.100 0.252 0.000 0.792 204 G HN -0.008 nan 8.290 nan 0.000 0.498 205 F N 0.068 120.144 119.950 0.210 0.000 2.650 205 F HA 0.752 5.266 4.527 -0.021 0.000 0.310 205 F C -1.706 174.290 175.800 0.325 0.000 1.112 205 F CA -1.297 56.831 58.000 0.214 0.000 0.986 205 F CB 1.625 40.703 39.000 0.130 0.000 1.285 205 F HN 0.884 nan 8.300 nan 0.000 0.440 206 W N 5.716 126.596 121.300 -0.700 0.000 3.033 206 W HA 0.827 5.479 4.660 -0.014 0.000 0.336 206 W C -1.960 174.033 176.519 -0.876 0.000 1.173 206 W CA -0.761 56.200 57.345 -0.640 0.000 1.185 206 W CB 1.452 30.757 29.460 -0.258 0.000 1.425 206 W HN 0.877 nan 8.180 nan 0.000 0.536 207 E N 1.814 121.666 120.200 -0.581 0.000 2.396 207 E HA 0.273 4.609 4.350 -0.023 0.000 0.280 207 E C -1.875 174.649 176.600 -0.126 0.000 1.065 207 E CA -0.592 55.524 56.400 -0.472 0.000 0.831 207 E CB 2.163 31.601 29.700 -0.436 0.000 1.272 207 E HN 0.587 nan 8.360 nan 0.000 0.443 208 D N 0.306 120.651 120.400 -0.091 0.000 2.414 208 D HA 0.417 5.044 4.640 -0.023 0.000 0.241 208 D C -1.007 175.267 176.300 -0.042 0.000 1.008 208 D CA -0.234 53.752 54.000 -0.023 0.000 1.001 208 D CB 1.130 41.939 40.800 0.014 0.000 1.277 208 D HN 0.602 nan 8.370 nan 0.000 0.538 209 N N -0.523 118.164 118.700 -0.022 0.000 2.758 209 N HA -0.180 4.546 4.740 -0.023 0.000 0.248 209 N C -1.158 174.336 175.510 -0.026 0.000 1.076 209 N CA 0.032 53.066 53.050 -0.027 0.000 0.696 209 N CB -1.046 37.416 38.487 -0.043 0.000 0.979 209 N HN 0.257 nan 8.380 nan 0.000 0.550 210 L N 0.389 121.602 121.223 -0.017 0.000 2.331 210 L HA 0.397 4.724 4.340 -0.023 0.000 0.275 210 L C 0.652 177.463 176.870 -0.098 0.000 1.022 210 L CA -0.859 53.969 54.840 -0.020 0.000 0.812 210 L CB 1.240 43.325 42.059 0.044 0.000 1.257 210 L HN 0.099 nan 8.230 nan 0.000 0.435 211 Q N 1.555 121.206 119.800 -0.248 0.000 2.212 211 Q HA 0.325 4.652 4.340 -0.023 0.000 0.238 211 Q C 1.139 176.821 176.000 -0.530 0.000 0.955 211 Q CA -0.448 55.002 55.803 -0.588 0.000 0.906 211 Q CB 1.734 29.709 28.738 -1.271 0.000 1.215 211 Q HN 0.578 nan 8.270 nan 0.000 0.478 212 I N -0.312 119.906 120.570 -0.586 0.000 2.264 212 I HA -0.285 3.871 4.170 -0.023 0.000 0.248 212 I C 1.895 177.911 176.117 -0.170 0.000 1.111 212 I CA 1.626 62.718 61.300 -0.347 0.000 1.382 212 I CB -0.337 37.357 38.000 -0.510 0.000 1.060 212 I HN 0.707 nan 8.210 nan 0.000 0.418 213 W N 1.029 122.356 121.300 0.045 0.000 2.519 213 W HA -0.024 4.623 4.660 -0.022 0.000 0.266 213 W C 1.596 178.172 176.519 0.096 0.000 1.253 213 W CA 0.353 57.739 57.345 0.067 0.000 1.274 213 W CB -1.166 28.331 29.460 0.062 0.000 1.114 213 W HN -0.008 nan 8.180 nan 0.000 0.596 214 D N 0.946 121.415 120.400 0.115 0.000 2.144 214 D HA -0.129 4.497 4.640 -0.023 0.000 0.200 214 D C 1.965 178.357 176.300 0.154 0.000 0.978 214 D CA 1.812 55.919 54.000 0.179 0.000 0.833 214 D CB -0.273 40.583 40.800 0.094 0.000 0.961 214 D HN 0.373 nan 8.370 nan 0.000 0.470 215 M N -0.585 119.113 119.600 0.164 0.000 2.338 215 M HA 0.229 4.695 4.480 -0.023 0.000 0.276 215 M C 2.027 178.474 176.300 0.245 0.000 1.057 215 M CA -0.043 55.372 55.300 0.192 0.000 1.079 215 M CB 0.730 33.451 32.600 0.202 0.000 1.547 215 M HN -0.137 nan 8.290 nan 0.000 0.549 216 A N 1.178 124.178 122.820 0.299 0.000 1.883 216 A HA -0.052 4.254 4.320 -0.023 0.000 0.217 216 A C 2.333 180.053 177.584 0.228 0.000 1.186 216 A CA 2.206 54.444 52.037 0.336 0.000 0.624 216 A CB -0.812 18.315 19.000 0.212 0.000 0.822 216 A HN 0.449 nan 8.150 nan 0.000 0.444 217 A N -0.724 122.208 122.820 0.187 0.000 1.898 217 A HA 0.182 4.489 4.320 -0.023 0.000 0.216 217 A C 2.397 180.058 177.584 0.127 0.000 1.181 217 A CA 1.815 53.948 52.037 0.159 0.000 0.620 217 A CB -1.299 17.798 19.000 0.162 0.000 0.819 217 A HN 0.733 nan 8.150 nan 0.000 0.442 218 G N -0.070 108.792 108.800 0.104 0.000 2.422 218 G HA2 -0.124 3.823 3.960 -0.023 0.000 0.218 218 G HA3 -0.124 3.823 3.960 -0.023 0.000 0.218 218 G C 1.496 176.430 174.900 0.057 0.000 1.140 218 G CA 1.015 46.146 45.100 0.052 0.000 0.775 218 G HN 0.467 nan 8.290 nan 0.000 0.545 219 I N 0.065 120.683 120.570 0.080 0.000 2.179 219 I HA -0.147 4.010 4.170 -0.023 0.000 0.242 219 I C 2.562 178.705 176.117 0.043 0.000 1.088 219 I CA 0.701 62.032 61.300 0.051 0.000 1.357 219 I CB -0.211 37.803 38.000 0.023 0.000 1.051 219 I HN 0.183 nan 8.210 nan 0.000 0.409 220 L N 0.324 121.591 121.223 0.074 0.000 2.046 220 L HA -0.211 4.115 4.340 -0.023 0.000 0.208 220 L C 2.445 179.347 176.870 0.055 0.000 1.077 220 L CA 1.841 56.721 54.840 0.065 0.000 0.747 220 L CB -0.424 41.693 42.059 0.096 0.000 0.896 220 L HN 0.155 nan 8.230 nan 0.000 0.432 221 M N -1.826 117.817 119.600 0.071 0.000 2.080 221 M HA -0.219 4.247 4.480 -0.023 0.000 0.260 221 M C 2.127 178.447 176.300 0.035 0.000 1.068 221 M CA 1.820 57.165 55.300 0.075 0.000 1.109 221 M CB -0.453 32.199 32.600 0.087 0.000 1.342 221 M HN 0.179 nan 8.290 nan 0.000 0.405 222 V N 0.209 120.133 119.914 0.017 0.000 2.343 222 V HA -0.270 3.836 4.120 -0.023 0.000 0.247 222 V C 2.289 178.350 176.094 -0.055 0.000 1.051 222 V CA 1.827 64.126 62.300 -0.002 0.000 1.036 222 V CB -0.735 31.101 31.823 0.022 0.000 0.654 222 V HN 0.440 nan 8.190 nan 0.000 0.451 223 R N -0.295 120.161 120.500 -0.073 0.000 2.075 223 R HA -0.118 4.208 4.340 -0.023 0.000 0.232 223 R C 2.331 178.548 176.300 -0.138 0.000 1.126 223 R CA 1.267 57.271 56.100 -0.160 0.000 0.963 223 R CB -0.296 29.928 30.300 -0.126 0.000 0.858 223 R HN 0.457 nan 8.270 nan 0.000 0.435 224 E N 0.552 120.718 120.200 -0.058 0.000 2.204 224 E HA -0.109 4.228 4.350 -0.023 0.000 0.195 224 E C 1.514 178.082 176.600 -0.053 0.000 0.990 224 E CA 1.050 57.429 56.400 -0.035 0.000 0.821 224 E CB -0.040 29.675 29.700 0.024 0.000 0.750 224 E HN 0.312 nan 8.360 nan 0.000 0.477 225 A N -0.057 122.733 122.820 -0.050 0.000 2.259 225 A HA 0.297 4.603 4.320 -0.023 0.000 0.208 225 A C 1.549 179.099 177.584 -0.057 0.000 1.201 225 A CA 0.926 52.935 52.037 -0.047 0.000 0.824 225 A CB -0.323 18.669 19.000 -0.013 0.000 0.838 225 A HN 0.245 nan 8.150 nan 0.000 0.485 226 G N -2.253 106.487 108.800 -0.101 0.000 2.141 226 G HA2 -0.022 3.925 3.960 -0.023 0.000 0.242 226 G HA3 -0.022 3.925 3.960 -0.023 0.000 0.242 226 G C 0.640 175.462 174.900 -0.130 0.000 0.982 226 G CA 0.321 45.357 45.100 -0.106 0.000 0.662 226 G HN 1.366 nan 8.290 nan 0.000 0.527 227 G N -1.205 107.488 108.800 -0.179 0.000 2.705 227 G HA2 0.777 4.724 3.960 -0.023 0.000 0.299 227 G HA3 0.777 4.724 3.960 -0.023 0.000 0.299 227 G C -0.868 173.786 174.900 -0.410 0.000 1.315 227 G CA -1.185 43.859 45.100 -0.093 0.000 1.045 227 G HN 0.336 nan 8.290 nan 0.000 0.517 228 F N -1.297 118.666 119.950 0.023 0.000 2.565 228 F HA 0.595 5.109 4.527 -0.021 0.000 0.313 228 F C -0.191 175.623 175.800 0.024 0.000 1.091 228 F CA -0.711 57.297 58.000 0.012 0.000 0.915 228 F CB 2.880 41.876 39.000 -0.007 0.000 1.208 228 F HN 0.218 nan 8.300 nan 0.000 0.453 229 V N 1.485 121.490 119.914 0.152 0.000 2.577 229 V HA 0.700 4.806 4.120 -0.023 0.000 0.303 229 V C -0.471 175.667 176.094 0.072 0.000 1.042 229 V CA -0.716 61.643 62.300 0.098 0.000 0.872 229 V CB 1.929 33.778 31.823 0.043 0.000 0.998 229 V HN 0.890 nan 8.190 nan 0.000 0.423 230 T N -0.256 114.333 114.554 0.058 0.000 2.907 230 T HA 0.686 5.022 4.350 -0.023 0.000 0.290 230 T C -0.578 174.123 174.700 0.001 0.000 1.066 230 T CA -0.848 61.265 62.100 0.022 0.000 1.012 230 T CB 1.972 70.854 68.868 0.023 0.000 1.184 230 T HN 0.702 nan 8.240 nan 0.000 0.522 231 D N 0.127 120.515 120.400 -0.020 0.000 2.393 231 D HA 0.206 4.833 4.640 -0.023 0.000 0.246 231 D C 0.972 177.272 176.300 0.001 0.000 1.275 231 D CA -0.666 53.325 54.000 -0.016 0.000 0.979 231 D CB 0.570 41.354 40.800 -0.026 0.000 1.101 231 D HN 0.601 nan 8.370 nan 0.000 0.505 232 K N -1.060 119.346 120.400 0.009 0.000 2.360 232 K HA -0.118 4.188 4.320 -0.023 0.000 0.201 232 K C 0.888 177.476 176.600 -0.020 0.000 1.046 232 K CA 0.989 57.279 56.287 0.005 0.000 0.945 232 K CB -0.002 32.515 32.500 0.027 0.000 0.750 232 K HN 0.361 nan 8.250 nan 0.000 0.464 233 E N -0.957 119.232 120.200 -0.017 0.000 2.479 233 E HA 0.068 4.404 4.350 -0.023 0.000 0.193 233 E C 0.751 177.334 176.600 -0.027 0.000 1.049 233 E CA 0.371 56.756 56.400 -0.025 0.000 0.870 233 E CB 0.860 30.548 29.700 -0.019 0.000 0.944 233 E HN 0.378 nan 8.360 nan 0.000 0.492 234 G N -0.457 108.329 108.800 -0.024 0.000 2.175 234 G HA2 -0.220 3.726 3.960 -0.023 0.000 0.244 234 G HA3 -0.220 3.726 3.960 -0.023 0.000 0.244 234 G C 0.659 175.549 174.900 -0.017 0.000 0.982 234 G CA -0.054 45.031 45.100 -0.024 0.000 0.641 234 G HN 0.544 nan 8.290 nan 0.000 0.527 235 G N -0.602 108.188 108.800 -0.016 0.000 2.532 235 G HA2 0.471 4.417 3.960 -0.023 0.000 0.291 235 G HA3 0.471 4.417 3.960 -0.023 0.000 0.291 235 G C 0.263 175.152 174.900 -0.018 0.000 1.349 235 G CA 0.226 45.317 45.100 -0.015 0.000 1.038 235 G HN 0.438 nan 8.290 nan 0.000 0.518 236 N N -0.714 117.974 118.700 -0.021 0.000 2.467 236 N HA 0.121 4.847 4.740 -0.023 0.000 0.278 236 N C -0.354 175.123 175.510 -0.055 0.000 1.306 236 N CA -0.312 52.716 53.050 -0.038 0.000 0.905 236 N CB 0.512 38.986 38.487 -0.022 0.000 1.236 236 N HN 0.273 nan 8.380 nan 0.000 0.509 237 D N 0.183 120.554 120.400 -0.049 0.000 3.071 237 D HA 0.236 4.862 4.640 -0.023 0.000 0.259 237 D C 1.418 177.678 176.300 -0.068 0.000 1.331 237 D CA -0.161 53.815 54.000 -0.040 0.000 0.861 237 D CB -0.120 40.673 40.800 -0.013 0.000 1.059 237 D HN 0.337 nan 8.370 nan 0.000 0.486 238 I N -0.199 120.272 120.570 -0.164 0.000 2.163 238 I HA -0.275 3.881 4.170 -0.023 0.000 0.243 238 I C 1.646 177.662 176.117 -0.169 0.000 1.085 238 I CA 0.980 62.142 61.300 -0.230 0.000 1.347 238 I CB -0.188 37.570 38.000 -0.403 0.000 1.044 238 I HN 0.106 nan 8.210 nan 0.000 0.408 239 F N 0.847 120.789 119.950 -0.013 0.000 2.206 239 F HA -0.130 4.385 4.527 -0.021 0.000 0.298 239 F C 2.952 178.727 175.800 -0.041 0.000 1.090 239 F CA 1.523 59.501 58.000 -0.036 0.000 1.323 239 F CB -1.351 37.627 39.000 -0.036 0.000 1.028 239 F HN -0.043 nan 8.300 nan 0.000 0.492 240 R N 0.763 121.344 120.500 0.136 0.000 2.062 240 R HA -0.057 4.270 4.340 -0.023 0.000 0.229 240 R C 2.068 178.390 176.300 0.037 0.000 1.128 240 R CA 1.673 57.814 56.100 0.069 0.000 0.960 240 R CB -1.392 28.938 30.300 0.050 0.000 0.855 240 R HN 0.293 nan 8.270 nan 0.000 0.432 241 K N -0.639 119.774 120.400 0.021 0.000 2.288 241 K HA 0.032 4.339 4.320 -0.023 0.000 0.201 241 K C 1.260 177.867 176.600 0.012 0.000 1.048 241 K CA 1.152 57.445 56.287 0.011 0.000 0.956 241 K CB 0.132 32.633 32.500 0.001 0.000 0.746 241 K HN 0.517 nan 8.250 nan 0.000 0.461 242 K N 0.818 121.228 120.400 0.018 0.000 3.088 242 K HA -0.207 4.099 4.320 -0.023 0.000 0.273 242 K C -0.500 176.107 176.600 0.012 0.000 1.111 242 K CA 1.693 57.989 56.287 0.016 0.000 0.803 242 K CB -3.011 29.488 32.500 -0.001 0.000 1.226 242 K HN 0.776 nan 8.250 nan 0.000 0.485 243 N N -1.104 117.602 118.700 0.009 0.000 2.509 243 N HA 0.893 5.619 4.740 -0.023 0.000 0.280 243 N C -0.420 175.102 175.510 0.020 0.000 1.306 243 N CA -0.589 52.473 53.050 0.020 0.000 0.782 243 N CB 1.977 40.484 38.487 0.034 0.000 1.493 243 N HN 0.629 nan 8.380 nan 0.000 0.498 244 I N -0.650 119.946 120.570 0.043 0.000 2.842 244 I HA 0.510 4.667 4.170 -0.023 0.000 0.297 244 I C -1.824 174.349 176.117 0.094 0.000 1.380 244 I CA -0.848 60.491 61.300 0.064 0.000 1.018 244 I CB 1.622 39.691 38.000 0.115 0.000 1.311 244 I HN 0.600 nan 8.210 nan 0.000 0.439 245 I N 6.289 126.921 120.570 0.104 0.000 2.533 245 I HA 0.757 4.913 4.170 -0.023 0.000 0.290 245 I C -0.547 175.665 176.117 0.158 0.000 1.056 245 I CA -0.512 60.867 61.300 0.132 0.000 1.057 245 I CB 1.937 39.978 38.000 0.069 0.000 1.240 245 I HN 0.587 nan 8.210 nan 0.000 0.423 246 A N 4.188 127.140 122.820 0.221 0.000 2.449 246 A HA 1.020 5.326 4.320 -0.023 0.000 0.302 246 A C -0.362 177.348 177.584 0.210 0.000 1.048 246 A CA -0.361 51.805 52.037 0.216 0.000 0.708 246 A CB 1.913 21.064 19.000 0.253 0.000 1.274 246 A HN 1.001 nan 8.150 nan 0.000 0.410 247 G N 0.919 109.829 108.800 0.183 0.000 2.320 247 G HA2 0.489 4.435 3.960 -0.023 0.000 0.296 247 G HA3 0.489 4.435 3.960 -0.023 0.000 0.296 247 G C -0.897 174.118 174.900 0.192 0.000 1.306 247 G CA -0.292 44.910 45.100 0.171 0.000 0.836 247 G HN 1.519 nan 8.290 nan 0.000 0.517 248 N N -0.288 118.520 118.700 0.179 0.000 2.297 248 N HA 0.081 4.807 4.740 -0.023 0.000 0.232 248 N C 1.063 176.704 175.510 0.217 0.000 1.311 248 N CA 0.607 53.792 53.050 0.225 0.000 0.897 248 N CB 0.776 39.375 38.487 0.187 0.000 1.137 248 N HN 0.787 nan 8.380 nan 0.000 0.449 249 E N -0.852 119.461 120.200 0.188 0.000 2.085 249 E HA -0.299 4.037 4.350 -0.023 0.000 0.194 249 E C 1.101 177.555 176.600 -0.244 0.000 0.994 249 E CA 1.247 57.523 56.400 -0.206 0.000 0.801 249 E CB -0.105 29.308 29.700 -0.477 0.000 0.743 249 E HN 0.589 nan 8.360 nan 0.000 0.453 250 H N -0.148 118.909 119.070 -0.021 0.000 2.326 250 H HA -0.099 4.443 4.556 -0.024 0.000 0.301 250 H C 2.279 177.598 175.328 -0.015 0.000 1.081 250 H CA 1.211 57.243 56.048 -0.027 0.000 1.334 250 H CB 0.038 29.794 29.762 -0.010 0.000 1.385 250 H HN 0.246 nan 8.280 nan 0.000 0.504 251 I N 0.851 121.506 120.570 0.142 0.000 2.315 251 I HA -0.180 3.977 4.170 -0.023 0.000 0.248 251 I C 2.625 178.773 176.117 0.051 0.000 1.117 251 I CA 0.780 62.133 61.300 0.088 0.000 1.404 251 I CB -0.858 37.202 38.000 0.100 0.000 1.071 251 I HN 0.172 nan 8.210 nan 0.000 0.419 252 R N 0.803 121.336 120.500 0.056 0.000 2.081 252 R HA -0.199 4.128 4.340 -0.023 0.000 0.235 252 R C 2.360 178.648 176.300 -0.019 0.000 1.131 252 R CA 1.587 57.711 56.100 0.039 0.000 0.960 252 R CB -0.381 29.963 30.300 0.074 0.000 0.856 252 R HN 0.235 nan 8.270 nan 0.000 0.436 253 I N 1.351 121.890 120.570 -0.052 0.000 2.252 253 I HA -0.221 3.936 4.170 -0.023 0.000 0.245 253 I C 1.808 177.888 176.117 -0.062 0.000 1.102 253 I CA 1.631 62.887 61.300 -0.073 0.000 1.385 253 I CB 0.005 37.941 38.000 -0.107 0.000 1.064 253 I HN 0.056 nan 8.210 nan 0.000 0.414 254 K N -0.100 120.276 120.400 -0.040 0.000 2.097 254 K HA -0.116 4.190 4.320 -0.023 0.000 0.206 254 K C 2.108 178.657 176.600 -0.085 0.000 1.049 254 K CA 1.351 57.610 56.287 -0.047 0.000 0.933 254 K CB -0.218 32.271 32.500 -0.018 0.000 0.717 254 K HN 0.352 nan 8.250 nan 0.000 0.442 255 L N 0.876 122.047 121.223 -0.086 0.000 2.027 255 L HA -0.200 4.127 4.340 -0.023 0.000 0.206 255 L C 2.626 179.373 176.870 -0.204 0.000 1.074 255 L CA 1.325 56.070 54.840 -0.159 0.000 0.745 255 L CB -0.315 41.677 42.059 -0.113 0.000 0.898 255 L HN 0.315 nan 8.230 nan 0.000 0.433 256 E N 0.207 120.325 120.200 -0.137 0.000 2.097 256 E HA -0.319 4.018 4.350 -0.023 0.000 0.196 256 E C 2.292 178.807 176.600 -0.141 0.000 1.000 256 E CA 1.536 57.855 56.400 -0.134 0.000 0.804 256 E CB 0.056 29.704 29.700 -0.087 0.000 0.740 256 E HN 0.260 nan 8.360 nan 0.000 0.454 257 R N -0.104 120.324 120.500 -0.120 0.000 2.073 257 R HA -0.131 4.195 4.340 -0.023 0.000 0.234 257 R C 2.303 178.522 176.300 -0.136 0.000 1.134 257 R CA 1.520 57.555 56.100 -0.109 0.000 0.952 257 R CB -0.342 29.907 30.300 -0.086 0.000 0.850 257 R HN 0.223 nan 8.270 nan 0.000 0.433 258 A N 0.725 123.446 122.820 -0.166 0.000 1.908 258 A HA -0.153 4.154 4.320 -0.023 0.000 0.218 258 A C 2.159 179.588 177.584 -0.259 0.000 1.181 258 A CA 1.389 53.306 52.037 -0.200 0.000 0.627 258 A CB -0.673 18.193 19.000 -0.223 0.000 0.818 258 A HN 0.343 nan 8.150 nan 0.000 0.445 259 L N -1.094 119.929 121.223 -0.334 0.000 2.127 259 L HA -0.191 4.135 4.340 -0.023 0.000 0.211 259 L C 2.289 179.024 176.870 -0.224 0.000 1.089 259 L CA 1.636 56.252 54.840 -0.374 0.000 0.757 259 L CB -0.361 41.427 42.059 -0.452 0.000 0.899 259 L HN 0.368 nan 8.230 nan 0.000 0.434 260 K N -0.164 120.136 120.400 -0.166 0.000 2.379 260 K HA 0.055 4.362 4.320 -0.023 0.000 0.194 260 K C 0.295 176.838 176.600 -0.095 0.000 1.031 260 K CA -0.001 56.218 56.287 -0.112 0.000 1.037 260 K CB 0.248 32.694 32.500 -0.090 0.000 0.824 260 K HN 0.187 nan 8.250 nan 0.000 0.516 261 K N 0.782 121.118 120.400 -0.106 0.000 2.436 261 K HA -0.006 4.301 4.320 -0.023 0.000 0.282 261 K C 0.848 177.404 176.600 -0.073 0.000 1.044 261 K CA 0.687 56.923 56.287 -0.085 0.000 1.028 261 K CB 0.504 32.950 32.500 -0.090 0.000 0.919 261 K HN 0.353 nan 8.250 nan 0.000 0.474 262 G N 2.790 111.556 108.800 -0.056 0.000 2.234 262 G HA2 -0.248 3.698 3.960 -0.023 0.000 0.260 262 G HA3 -0.248 3.698 3.960 -0.023 0.000 0.260 262 G C 0.500 175.377 174.900 -0.039 0.000 0.987 262 G CA -0.189 44.884 45.100 -0.045 0.000 0.625 262 G HN 0.474 nan 8.290 nan 0.000 0.532 263 I N 0.000 120.543 120.570 -0.045 0.000 2.984 263 I HA 0.000 4.156 4.170 -0.023 0.000 0.288 263 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 263 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 263 I HN 0.000 nan 8.210 nan 0.000 0.494