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_A DATA FIRST_RESID 4 DATA SEQUENCE SAVMNVMVQA AMKAGRSLVR DYGEVQNLQV 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 0.000 174.587 174.600 -0.022 0.000 1.055 4 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 4 S CB 0.000 63.201 63.200 0.002 0.000 0.593 5 A N 0.831 123.640 122.820 -0.019 0.000 1.883 5 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 5 A C 2.107 179.683 177.584 -0.013 0.000 1.186 5 A CA 2.224 54.245 52.037 -0.026 0.000 0.624 5 A CB -1.168 17.813 19.000 -0.031 0.000 0.822 5 A HN 1.472 nan 8.150 nan 0.000 0.444 6 V N -0.436 119.486 119.914 0.014 0.000 2.427 6 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 6 V C 2.414 178.554 176.094 0.077 0.000 1.051 6 V CA 2.101 64.440 62.300 0.065 0.000 1.048 6 V CB -0.361 31.534 31.823 0.120 0.000 0.666 6 V HN 0.561 nan 8.190 nan 0.000 0.456 7 M N -0.153 119.475 119.600 0.048 0.000 2.175 7 M HA -0.116 4.363 4.480 -0.001 0.000 0.264 7 M C 2.016 178.308 176.300 -0.012 0.000 1.063 7 M CA 1.517 56.836 55.300 0.032 0.000 1.119 7 M CB -1.079 31.529 32.600 0.014 0.000 1.377 7 M HN 0.449 nan 8.290 nan 0.000 0.415 8 N N 0.319 118.999 118.700 -0.034 0.000 2.104 8 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 8 N C 1.741 177.214 175.510 -0.063 0.000 1.024 8 N CA 1.257 54.272 53.050 -0.058 0.000 0.853 8 N CB -0.718 37.734 38.487 -0.060 0.000 1.008 8 N HN 0.181 nan 8.380 nan 0.000 0.424 9 V N 1.391 121.275 119.914 -0.050 0.000 2.358 9 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 9 V C 2.297 178.335 176.094 -0.093 0.000 1.047 9 V CA 1.322 63.578 62.300 -0.074 0.000 1.035 9 V CB -0.413 31.367 31.823 -0.071 0.000 0.658 9 V HN 0.257 nan 8.190 nan 0.000 0.452 10 M N -0.746 118.821 119.600 -0.055 0.000 2.086 10 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 10 M C 2.241 178.505 176.300 -0.060 0.000 1.067 10 M CA 1.635 56.902 55.300 -0.055 0.000 1.116 10 M CB -0.562 32.069 32.600 0.051 0.000 1.348 10 M HN 0.206 nan 8.290 nan 0.000 0.407 11 V N 0.404 120.280 119.914 -0.063 0.000 2.287 11 V HA -0.284 3.835 4.120 -0.001 0.000 0.248 11 V C 2.532 178.537 176.094 -0.149 0.000 1.053 11 V CA 1.684 63.918 62.300 -0.110 0.000 1.027 11 V CB -0.786 30.965 31.823 -0.119 0.000 0.646 11 V HN 0.496 nan 8.190 nan 0.000 0.447 12 Q N -0.239 119.486 119.800 -0.125 0.000 2.119 12 Q HA -0.108 4.231 4.340 -0.001 0.000 0.201 12 Q C 2.432 178.365 176.000 -0.113 0.000 0.972 12 Q CA 1.827 57.555 55.803 -0.125 0.000 0.847 12 Q CB -0.770 27.906 28.738 -0.104 0.000 0.903 12 Q HN 0.656 nan 8.270 nan 0.000 0.433 13 A N 1.278 124.033 122.820 -0.108 0.000 1.902 13 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 13 A C 2.354 179.903 177.584 -0.058 0.000 1.181 13 A CA 2.025 54.006 52.037 -0.093 0.000 0.623 13 A CB -0.689 18.235 19.000 -0.125 0.000 0.818 13 A HN 0.367 nan 8.150 nan 0.000 0.443 14 A N -0.688 122.098 122.820 -0.058 0.000 1.898 14 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 14 A C 2.266 179.852 177.584 0.002 0.000 1.181 14 A CA 1.740 53.781 52.037 0.006 0.000 0.620 14 A CB -0.501 18.513 19.000 0.025 0.000 0.819 14 A HN 0.531 nan 8.150 nan 0.000 0.442 15 M N -0.836 118.647 119.600 -0.196 0.000 2.200 15 M HA -0.117 4.362 4.480 -0.001 0.000 0.265 15 M C 2.105 178.393 176.300 -0.020 0.000 1.066 15 M CA 1.453 56.591 55.300 -0.270 0.000 1.127 15 M CB -0.345 31.989 32.600 -0.444 0.000 1.379 15 M HN 0.322 nan 8.290 nan 0.000 0.420 16 K N 0.575 120.955 120.400 -0.034 0.000 2.057 16 K HA -0.112 4.207 4.320 -0.001 0.000 0.207 16 K C 2.128 178.751 176.600 0.039 0.000 1.049 16 K CA 1.553 57.840 56.287 0.000 0.000 0.931 16 K CB -0.288 32.197 32.500 -0.026 0.000 0.714 16 K HN 0.284 nan 8.250 nan 0.000 0.440 17 A N 1.184 124.031 122.820 0.044 0.000 1.902 17 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 17 A C 2.428 180.079 177.584 0.113 0.000 1.181 17 A CA 1.926 53.998 52.037 0.058 0.000 0.623 17 A CB -1.224 17.804 19.000 0.047 0.000 0.818 17 A HN 0.437 nan 8.150 nan 0.000 0.443 18 G N -0.424 108.499 108.800 0.206 0.000 2.440 18 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 18 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 18 G C 1.672 176.704 174.900 0.220 0.000 1.154 18 G CA 0.877 46.149 45.100 0.286 0.000 0.767 18 G HN 0.409 nan 8.290 nan 0.000 0.552 19 R N 0.690 121.303 120.500 0.188 0.000 2.081 19 R HA -0.041 4.298 4.340 -0.001 0.000 0.235 19 R C 2.849 179.221 176.300 0.120 0.000 1.131 19 R CA 1.305 57.486 56.100 0.136 0.000 0.960 19 R CB -1.390 28.965 30.300 0.093 0.000 0.856 19 R HN 0.411 nan 8.270 nan 0.000 0.436 20 S N 0.884 116.643 115.700 0.098 0.000 2.359 20 S HA -0.070 4.399 4.470 -0.001 0.000 0.224 20 S C 2.093 176.765 174.600 0.120 0.000 1.035 20 S CA 0.978 59.228 58.200 0.084 0.000 1.018 20 S CB -0.157 63.070 63.200 0.044 0.000 0.876 20 S HN 0.225 nan 8.310 nan 0.000 0.448 21 L N 0.864 122.165 121.223 0.130 0.000 2.046 21 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 21 L C 2.484 179.595 176.870 0.401 0.000 1.077 21 L CA 1.096 56.049 54.840 0.188 0.000 0.747 21 L CB -0.639 41.507 42.059 0.144 0.000 0.896 21 L HN 0.233 nan 8.230 nan 0.000 0.432 22 V N -0.247 119.854 119.914 0.310 0.000 2.407 22 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 22 V C 2.635 178.895 176.094 0.276 0.000 1.055 22 V CA 1.633 64.110 62.300 0.294 0.000 1.049 22 V CB -0.641 31.287 31.823 0.175 0.000 0.662 22 V HN 0.413 nan 8.190 nan 0.000 0.455 23 R N -0.007 120.616 120.500 0.205 0.000 2.070 23 R HA -0.170 4.169 4.340 -0.001 0.000 0.233 23 R C 2.090 178.493 176.300 0.171 0.000 1.137 23 R CA 1.859 58.052 56.100 0.154 0.000 0.945 23 R CB -0.547 29.819 30.300 0.109 0.000 0.845 23 R HN 0.493 nan 8.270 nan 0.000 0.430 24 D N -0.147 120.390 120.400 0.227 0.000 2.178 24 D HA -0.171 4.468 4.640 -0.001 0.000 0.202 24 D C 1.597 178.045 176.300 0.246 0.000 0.974 24 D CA 0.924 55.077 54.000 0.255 0.000 0.841 24 D CB -0.290 40.699 40.800 0.315 0.000 0.953 24 D HN 0.230 nan 8.370 nan 0.000 0.478 25 Y N 1.356 121.724 120.300 0.112 0.000 2.333 25 Y HA -0.090 4.459 4.550 -0.002 0.000 0.290 25 Y C 2.200 177.993 175.900 -0.179 0.000 1.144 25 Y CA 1.666 59.584 58.100 -0.303 0.000 1.228 25 Y CB -0.274 38.111 38.460 -0.125 0.000 0.985 25 Y HN -0.044 nan 8.280 nan 0.000 0.542 26 G N -0.093 108.692 108.800 -0.026 0.000 2.650 26 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.214 26 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.214 26 G C 0.359 175.193 174.900 -0.111 0.000 1.136 26 G CA 0.647 45.694 45.100 -0.089 0.000 0.789 26 G HN 0.603 nan 8.290 nan 0.000 0.536 27 E N 0.264 120.408 120.200 -0.093 0.000 4.230 27 E HA 0.263 4.612 4.350 -0.001 0.000 0.216 27 E C 0.380 176.935 176.600 -0.076 0.000 1.132 27 E CA -0.341 56.015 56.400 -0.073 0.000 1.404 27 E CB 0.509 30.195 29.700 -0.024 0.000 1.183 27 E HN 0.006 nan 8.360 nan 0.000 0.431 28 V N 1.190 121.013 119.914 -0.152 0.000 2.515 28 V HA -0.262 3.857 4.120 -0.001 0.000 0.250 28 V C 2.247 178.289 176.094 -0.087 0.000 1.058 28 V CA 1.994 64.213 62.300 -0.134 0.000 1.064 28 V CB -0.367 31.294 31.823 -0.270 0.000 0.675 28 V HN 0.452 nan 8.190 nan 0.000 0.461 29 Q N -0.206 119.535 119.800 -0.098 0.000 2.364 29 Q HA -0.098 4.241 4.340 -0.001 0.000 0.207 29 Q C 1.403 177.376 176.000 -0.046 0.000 0.970 29 Q CA 0.807 56.564 55.803 -0.077 0.000 0.888 29 Q CB -0.159 28.531 28.738 -0.079 0.000 0.951 29 Q HN 0.591 nan 8.270 nan 0.000 0.469 30 N N 0.134 118.813 118.700 -0.034 0.000 2.336 30 N HA 0.096 4.835 4.740 -0.001 0.000 0.189 30 N C -0.344 175.164 175.510 -0.003 0.000 1.113 30 N CA 0.310 53.350 53.050 -0.017 0.000 0.858 30 N CB 0.416 38.895 38.487 -0.013 0.000 0.970 30 N HN 0.191 nan 8.380 nan 0.000 0.471 31 L N 1.372 122.597 121.223 0.003 0.000 2.292 31 L HA 0.251 4.590 4.340 -0.001 0.000 0.284 31 L C 0.547 177.424 176.870 0.012 0.000 1.065 31 L CA -0.502 54.350 54.840 0.020 0.000 0.806 31 L CB 1.038 43.131 42.059 0.056 0.000 1.175 31 L HN -0.142 nan 8.230 nan 0.000 0.431 32 Q N 2.225 122.032 119.800 0.012 0.000 2.311 32 Q HA 0.310 4.649 4.340 -0.001 0.000 0.272 32 Q C -0.919 175.096 176.000 0.026 0.000 1.012 32 Q CA 0.000 55.811 55.803 0.013 0.000 0.891 32 Q CB 1.489 30.232 28.738 0.008 0.000 1.201 32 Q HN 0.370 nan 8.270 nan 0.000 0.391 33 V N 2.315 122.252 119.914 0.038 0.000 2.638 33 V HA 0.503 4.622 4.120 -0.001 0.000 0.306 33 V C -0.498 175.654 176.094 0.098 0.000 1.052 33 V CA -0.569 61.776 62.300 0.074 0.000 0.885 33 V CB 1.959 33.823 31.823 0.069 0.000 0.999 33 V HN 0.916 nan 8.190 nan 0.000 0.424 34 S N 4.720 120.489 115.700 0.114 0.000 2.632 34 S HA 0.824 5.293 4.470 -0.001 0.000 0.289 34 S C -1.035 173.623 174.600 0.096 0.000 1.115 34 S CA -0.877 57.379 58.200 0.094 0.000 0.889 34 S CB 1.802 65.028 63.200 0.043 0.000 1.116 34 S HN 0.477 nan 8.310 nan 0.000 0.486 35 L N 1.975 123.212 121.223 0.024 0.000 2.292 35 L HA 0.468 4.807 4.340 -0.001 0.000 0.284 35 L C 1.167 177.999 176.870 -0.063 0.000 1.065 35 L CA -0.457 54.323 54.840 -0.100 0.000 0.806 35 L CB 1.150 43.127 42.059 -0.136 0.000 1.175 35 L HN 0.855 nan 8.230 nan 0.000 0.431 36 K N 1.927 122.282 120.400 -0.074 0.000 2.323 36 K HA 0.270 4.590 4.320 -0.001 0.000 0.197 36 K C 0.606 177.184 176.600 -0.035 0.000 1.043 36 K CA 0.181 56.449 56.287 -0.033 0.000 0.997 36 K CB 0.693 33.189 32.500 -0.005 0.000 0.807 36 K HN 0.803 nan 8.250 nan 0.000 0.497 37 G N 1.240 109.996 108.800 -0.073 0.000 2.506 37 G HA2 0.236 4.195 3.960 -0.001 0.000 0.292 37 G HA3 0.236 4.195 3.960 -0.001 0.000 0.292 37 G C -3.191 171.652 174.900 -0.096 0.000 1.425 37 G CA -1.091 43.976 45.100 -0.055 0.000 0.788 37 G HN -0.314 nan 8.290 nan 0.000 0.490 38 P HA 0.305 nan 4.420 nan 0.000 0.260 38 P C 0.714 177.980 177.300 -0.058 0.000 1.172 38 P CA 1.706 64.778 63.100 -0.047 0.000 0.760 38 P CB 1.018 32.719 31.700 0.003 0.000 0.773 39 A N 2.528 125.259 122.820 -0.149 0.000 2.826 39 A HA -0.221 4.098 4.320 -0.001 0.000 0.274 39 A C 0.369 177.823 177.584 -0.216 0.000 1.443 39 A CA 1.206 53.157 52.037 -0.144 0.000 0.833 39 A CB -2.290 16.797 19.000 0.145 0.000 1.023 39 A HN 0.550 nan 8.150 nan 0.000 0.600 40 D N -0.916 119.223 120.400 -0.435 0.000 2.440 40 D HA 0.584 5.223 4.640 -0.001 0.000 0.252 40 D C -0.683 175.448 176.300 -0.282 0.000 1.180 40 D CA -0.162 53.727 54.000 -0.186 0.000 0.894 40 D CB 0.243 41.015 40.800 -0.047 0.000 1.111 40 D HN 0.257 nan 8.370 nan 0.000 0.544 41 Y N 1.313 121.661 120.300 0.080 0.000 2.387 41 Y HA 0.594 5.143 4.550 -0.002 0.000 0.330 41 Y C 0.204 176.125 175.900 0.036 0.000 1.133 41 Y CA -0.988 57.147 58.100 0.058 0.000 1.152 41 Y CB 1.898 40.400 38.460 0.070 0.000 1.215 41 Y HN 0.112 nan 8.280 nan 0.000 0.466 42 V N 2.456 122.472 119.914 0.169 0.000 2.789 42 V HA 0.792 4.911 4.120 -0.001 0.000 0.311 42 V C -0.840 175.295 176.094 0.068 0.000 1.073 42 V CA -0.364 61.980 62.300 0.074 0.000 0.921 42 V CB 1.962 33.793 31.823 0.012 0.000 1.009 42 V HN 0.921 nan 8.190 nan 0.000 0.426 43 S N 3.719 119.428 115.700 0.016 0.000 2.709 43 S HA 0.459 4.928 4.470 -0.001 0.000 0.302 43 S C 0.508 175.090 174.600 -0.030 0.000 1.127 43 S CA -0.555 57.651 58.200 0.011 0.000 0.905 43 S CB 1.839 65.061 63.200 0.037 0.000 1.151 43 S HN 0.732 nan 8.310 nan 0.000 0.510 44 Q N -0.086 119.705 119.800 -0.014 0.000 2.197 44 Q HA -0.137 4.202 4.340 -0.001 0.000 0.207 44 Q C 2.296 178.263 176.000 -0.055 0.000 0.984 44 Q CA 1.706 57.494 55.803 -0.026 0.000 0.869 44 Q CB -0.591 28.146 28.738 -0.003 0.000 0.906 44 Q HN 0.836 nan 8.270 nan 0.000 0.426 45 A N 1.220 123.991 122.820 -0.081 0.000 1.873 45 A HA -0.218 4.102 4.320 -0.001 0.000 0.215 45 A C 1.460 178.886 177.584 -0.262 0.000 1.186 45 A CA 1.815 53.739 52.037 -0.188 0.000 0.616 45 A CB -0.469 18.312 19.000 -0.365 0.000 0.823 45 A HN 0.324 nan 8.150 nan 0.000 0.442 46 D N -0.236 120.005 120.400 -0.266 0.000 2.116 46 D HA -0.175 4.464 4.640 -0.001 0.000 0.193 46 D C 2.150 178.362 176.300 -0.146 0.000 0.998 46 D CA 1.655 55.528 54.000 -0.211 0.000 0.836 46 D CB -0.270 40.432 40.800 -0.163 0.000 0.951 46 D HN 0.467 nan 8.370 nan 0.000 0.449 47 R N 0.362 120.793 120.500 -0.115 0.000 2.081 47 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 47 R C 2.193 178.445 176.300 -0.080 0.000 1.131 47 R CA 1.080 57.123 56.100 -0.094 0.000 0.960 47 R CB -0.194 30.061 30.300 -0.075 0.000 0.856 47 R HN 0.156 nan 8.270 nan 0.000 0.436 48 K N 0.870 121.227 120.400 -0.072 0.000 2.062 48 K HA -0.051 4.268 4.320 -0.001 0.000 0.205 48 K C 2.144 178.717 176.600 -0.047 0.000 1.051 48 K CA 1.133 57.391 56.287 -0.049 0.000 0.941 48 K CB -0.072 32.407 32.500 -0.035 0.000 0.719 48 K HN 0.146 nan 8.250 nan 0.000 0.440 49 A N 1.252 124.031 122.820 -0.068 0.000 1.908 49 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 49 A C 2.013 179.573 177.584 -0.039 0.000 1.181 49 A CA 1.964 53.970 52.037 -0.052 0.000 0.627 49 A CB -0.601 18.348 19.000 -0.084 0.000 0.818 49 A HN 0.564 nan 8.150 nan 0.000 0.445 50 E N -0.373 119.792 120.200 -0.059 0.000 2.072 50 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 50 E C 2.151 178.741 176.600 -0.015 0.000 0.985 50 E CA 1.212 57.583 56.400 -0.048 0.000 0.801 50 E CB -0.090 29.554 29.700 -0.093 0.000 0.750 50 E HN 0.518 nan 8.360 nan 0.000 0.452 51 K N 1.096 121.481 120.400 -0.025 0.000 2.032 51 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 51 K C 2.036 178.658 176.600 0.037 0.000 1.048 51 K CA 1.539 57.831 56.287 0.010 0.000 0.927 51 K CB -0.387 32.105 32.500 -0.013 0.000 0.712 51 K HN 0.230 nan 8.250 nan 0.000 0.441 52 I N 0.957 121.528 120.570 0.003 0.000 2.226 52 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 52 I C 2.439 178.540 176.117 -0.027 0.000 1.100 52 I CA 1.097 62.389 61.300 -0.012 0.000 1.374 52 I CB -0.159 37.834 38.000 -0.011 0.000 1.057 52 I HN 0.128 nan 8.210 nan 0.000 0.413 53 I N -0.134 120.429 120.570 -0.012 0.000 2.202 53 I HA -0.313 3.856 4.170 -0.001 0.000 0.242 53 I C 2.478 178.570 176.117 -0.042 0.000 1.091 53 I CA 1.431 62.716 61.300 -0.025 0.000 1.368 53 I CB -0.393 37.614 38.000 0.011 0.000 1.058 53 I HN 0.157 nan 8.210 nan 0.000 0.410 54 F N 2.351 122.200 119.950 -0.168 0.000 2.102 54 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 54 F C 2.284 177.930 175.800 -0.255 0.000 1.105 54 F CA 1.747 59.540 58.000 -0.344 0.000 1.239 54 F CB -0.465 38.275 39.000 -0.433 0.000 0.991 54 F HN 0.050 nan 8.300 nan 0.000 0.474 55 N N 0.673 119.226 118.700 -0.245 0.000 2.120 55 N HA -0.161 4.578 4.740 -0.001 0.000 0.188 55 N C 1.768 177.106 175.510 -0.287 0.000 1.024 55 N CA 1.577 54.459 53.050 -0.281 0.000 0.852 55 N CB -0.458 37.981 38.487 -0.080 0.000 1.003 55 N HN 0.409 nan 8.380 nan 0.000 0.424 56 E N 0.678 120.752 120.200 -0.210 0.000 2.046 56 E HA -0.013 4.336 4.350 -0.001 0.000 0.190 56 E C 2.268 178.742 176.600 -0.210 0.000 0.982 56 E CA 0.470 56.763 56.400 -0.179 0.000 0.800 56 E CB -0.363 29.255 29.700 -0.137 0.000 0.756 56 E HN 0.369 nan 8.360 nan 0.000 0.449 57 L N 0.706 121.786 121.223 -0.239 0.000 2.109 57 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 57 L C 2.670 179.509 176.870 -0.052 0.000 1.086 57 L CA 0.957 55.650 54.840 -0.245 0.000 0.760 57 L CB -0.411 41.375 42.059 -0.456 0.000 0.910 57 L HN 0.082 nan 8.230 nan 0.000 0.437 58 S N 0.023 115.637 115.700 -0.144 0.000 2.383 58 S HA -0.210 4.259 4.470 -0.001 0.000 0.227 58 S C 2.099 176.607 174.600 -0.153 0.000 1.026 58 S CA 1.303 59.414 58.200 -0.147 0.000 0.981 58 S CB -0.076 62.579 63.200 -0.908 0.000 0.818 58 S HN 0.306 nan 8.310 nan 0.000 0.472 59 K N 0.567 120.843 120.400 -0.207 0.000 2.057 59 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 59 K C 2.125 178.656 176.600 -0.115 0.000 1.049 59 K CA 1.352 57.552 56.287 -0.144 0.000 0.931 59 K CB -0.521 31.893 32.500 -0.142 0.000 0.714 59 K HN 0.408 nan 8.250 nan 0.000 0.440 60 A N 1.081 123.826 122.820 -0.125 0.000 1.897 60 A HA -0.004 4.315 4.320 -0.001 0.000 0.215 60 A C 0.925 178.401 177.584 -0.180 0.000 1.181 60 A CA 0.793 52.752 52.037 -0.130 0.000 0.620 60 A CB 0.107 19.032 19.000 -0.125 0.000 0.821 60 A HN 0.165 nan 8.150 nan 0.000 0.443 61 R N -0.512 119.870 120.500 -0.198 0.000 2.585 61 R HA 0.232 4.572 4.340 -0.001 0.000 0.278 61 R C -2.578 173.627 176.300 -0.158 0.000 1.663 61 R CA -1.685 54.162 56.100 -0.421 0.000 1.592 61 R CB 0.641 30.246 30.300 -1.158 0.000 1.200 61 R HN 0.310 nan 8.270 nan 0.000 0.611 62 P HA -0.056 nan 4.420 nan 0.000 0.230 62 P C 0.367 177.761 177.300 0.157 0.000 1.158 62 P CA 0.839 63.980 63.100 0.068 0.000 0.769 62 P CB 0.445 32.162 31.700 0.027 0.000 0.807 63 K N -1.731 118.764 120.400 0.158 0.000 2.367 63 K HA 0.122 4.441 4.320 -0.001 0.000 0.194 63 K C 0.428 177.249 176.600 0.369 0.000 1.027 63 K CA -0.128 56.302 56.287 0.237 0.000 1.075 63 K CB -0.013 32.606 32.500 0.199 0.000 0.845 63 K HN 0.040 nan 8.250 nan 0.000 0.529 64 F N 1.695 121.664 119.950 0.032 0.000 2.418 64 F HA 0.219 4.745 4.527 -0.002 0.000 0.341 64 F C 1.551 177.311 175.800 -0.066 0.000 1.120 64 F CA -1.256 56.684 58.000 -0.100 0.000 1.232 64 F CB 0.178 38.987 39.000 -0.318 0.000 1.175 64 F HN -0.033 nan 8.300 nan 0.000 0.569 65 G N 1.402 110.208 108.800 0.011 0.000 2.606 65 G HA2 0.381 4.340 3.960 -0.001 0.000 0.252 65 G HA3 0.381 4.340 3.960 -0.001 0.000 0.252 65 G C -1.639 173.216 174.900 -0.076 0.000 1.206 65 G CA -0.295 44.844 45.100 0.064 0.000 0.861 65 G HN 0.369 nan 8.290 nan 0.000 0.561 66 F N -0.437 119.654 119.950 0.235 0.000 2.536 66 F HA 0.380 4.906 4.527 -0.002 0.000 0.322 66 F C -0.278 175.622 175.800 0.167 0.000 1.144 66 F CA -0.710 57.449 58.000 0.266 0.000 0.924 66 F CB 2.414 41.605 39.000 0.318 0.000 1.181 66 F HN 0.315 nan 8.300 nan 0.000 0.438 67 L N 5.412 126.817 121.223 0.304 0.000 2.295 67 L HA 0.676 5.015 4.340 -0.001 0.000 0.281 67 L C -1.210 175.803 176.870 0.239 0.000 1.018 67 L CA -0.214 54.774 54.840 0.247 0.000 0.841 67 L CB 0.758 42.944 42.059 0.212 0.000 1.218 67 L HN 0.615 nan 8.230 nan 0.000 0.424 68 M N 3.058 122.716 119.600 0.097 0.000 2.465 68 M HA 0.336 4.816 4.480 -0.001 0.000 0.316 68 M C 0.979 176.973 176.300 -0.510 0.000 1.121 68 M CA -0.420 54.824 55.300 -0.094 0.000 0.934 68 M CB 2.315 34.892 32.600 -0.038 0.000 1.692 68 M HN 0.655 nan 8.290 nan 0.000 0.444 69 E N 1.482 121.109 120.200 -0.954 0.000 2.070 69 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 69 E C 0.595 176.759 176.600 -0.725 0.000 1.004 69 E CA 1.608 57.070 56.400 -1.562 0.000 0.805 69 E CB 0.417 29.299 29.700 -1.363 0.000 0.744 69 E HN 0.560 nan 8.360 nan 0.000 0.451 70 E N 0.095 120.041 120.200 -0.423 0.000 2.465 70 E HA 0.092 4.441 4.350 -0.001 0.000 0.195 70 E C -0.101 176.387 176.600 -0.186 0.000 1.028 70 E CA 0.169 56.419 56.400 -0.250 0.000 0.899 70 E CB 1.028 30.613 29.700 -0.193 0.000 1.032 70 E HN 0.178 nan 8.360 nan 0.000 0.468 71 S N -0.444 115.141 115.700 -0.192 0.000 2.625 71 S HA 0.388 4.857 4.470 -0.001 0.000 0.271 71 S C -0.346 174.192 174.600 -0.103 0.000 1.161 71 S CA -1.037 57.076 58.200 -0.145 0.000 0.820 71 S CB 2.074 65.165 63.200 -0.181 0.000 1.137 71 S HN -0.195 nan 8.310 nan 0.000 0.470 72 E N 1.507 121.659 120.200 -0.080 0.000 2.414 72 E HA 0.096 4.445 4.350 -0.001 0.000 0.263 72 E C 0.184 176.778 176.600 -0.010 0.000 1.000 72 E CA 0.081 56.461 56.400 -0.034 0.000 0.914 72 E CB 0.485 30.167 29.700 -0.030 0.000 0.948 72 E HN 0.731 nan 8.360 nan 0.000 0.444 73 E N 2.420 122.645 120.200 0.041 0.000 2.452 73 E HA -0.016 4.333 4.350 -0.001 0.000 0.261 73 E C -0.527 176.128 176.600 0.090 0.000 0.987 73 E CA 0.054 56.508 56.400 0.089 0.000 0.926 73 E CB 0.404 30.164 29.700 0.100 0.000 0.934 73 E HN 0.339 nan 8.360 nan 0.000 0.452 74 I N 5.765 126.431 120.570 0.160 0.000 2.330 74 I HA 0.166 4.335 4.170 -0.001 0.000 0.289 74 I C -0.239 175.994 176.117 0.193 0.000 1.001 74 I CA -0.854 60.556 61.300 0.185 0.000 1.193 74 I CB 1.060 39.233 38.000 0.288 0.000 1.345 74 I HN 0.443 nan 8.210 nan 0.000 0.461 75 I N 5.828 126.476 120.570 0.130 0.000 2.436 75 I HA 0.170 4.339 4.170 -0.001 0.000 0.289 75 I C 1.141 177.333 176.117 0.126 0.000 1.083 75 I CA 0.191 61.552 61.300 0.101 0.000 1.372 75 I CB 0.228 38.267 38.000 0.065 0.000 1.408 75 I HN 0.577 nan 8.210 nan 0.000 0.516 76 G N 4.987 113.859 108.800 0.119 0.000 2.569 76 G HA2 0.160 4.119 3.960 -0.001 0.000 0.249 76 G HA3 0.160 4.119 3.960 -0.001 0.000 0.249 76 G C 0.661 175.624 174.900 0.105 0.000 1.216 76 G CA -0.361 44.825 45.100 0.144 0.000 0.845 76 G HN 0.739 nan 8.290 nan 0.000 0.568 77 E N -0.497 119.776 120.200 0.122 0.000 2.216 77 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 77 E C 0.144 176.792 176.600 0.081 0.000 0.988 77 E CA 0.221 56.676 56.400 0.091 0.000 0.834 77 E CB 0.268 30.023 29.700 0.093 0.000 0.772 77 E HN 0.430 nan 8.360 nan 0.000 0.479 78 D N 0.499 120.964 120.400 0.109 0.000 2.374 78 D HA -0.003 4.636 4.640 -0.001 0.000 0.240 78 D C 0.897 177.201 176.300 0.007 0.000 1.229 78 D CA -0.059 53.995 54.000 0.089 0.000 0.895 78 D CB 0.852 41.759 40.800 0.179 0.000 1.046 78 D HN -0.048 nan 8.370 nan 0.000 0.498 79 S N 2.811 118.499 115.700 -0.020 0.000 2.474 79 S HA -0.183 4.287 4.470 -0.001 0.000 0.235 79 S C 1.354 175.866 174.600 -0.148 0.000 0.997 79 S CA 0.735 58.898 58.200 -0.061 0.000 0.949 79 S CB -0.116 63.058 63.200 -0.042 0.000 0.766 79 S HN 0.576 nan 8.310 nan 0.000 0.517 80 Q N 0.004 119.672 119.800 -0.219 0.000 2.424 80 Q HA 0.187 4.526 4.340 -0.001 0.000 0.204 80 Q C -0.375 175.155 176.000 -0.783 0.000 0.933 80 Q CA 0.535 56.074 55.803 -0.440 0.000 0.929 80 Q CB 0.165 28.620 28.738 -0.473 0.000 1.037 80 Q HN 0.749 nan 8.270 nan 0.000 0.511 81 H N 0.027 118.802 119.070 -0.492 0.000 2.679 81 H HA 0.464 5.019 4.556 -0.002 0.000 0.360 81 H C -0.820 174.042 175.328 -0.776 0.000 1.105 81 H CA -0.904 54.633 56.048 -0.852 0.000 1.196 81 H CB 1.225 29.906 29.762 -1.802 0.000 1.636 81 H HN 0.010 nan 8.280 nan 0.000 0.531 82 R N 1.782 121.960 120.500 -0.536 0.000 2.626 82 R HA 0.468 4.807 4.340 -0.001 0.000 0.274 82 R C -1.841 174.218 176.300 -0.401 0.000 1.031 82 R CA -0.855 54.998 56.100 -0.411 0.000 0.898 82 R CB 1.156 31.343 30.300 -0.188 0.000 1.222 82 R HN 0.217 nan 8.270 nan 0.000 0.455 83 F N 2.129 121.958 119.950 -0.201 0.000 2.389 83 F HA 0.475 5.000 4.527 -0.002 0.000 0.337 83 F C 0.459 176.271 175.800 0.019 0.000 1.112 83 F CA -0.563 57.384 58.000 -0.088 0.000 1.192 83 F CB 1.138 40.046 39.000 -0.153 0.000 1.185 83 F HN 0.274 nan 8.300 nan 0.000 0.552 84 I N 3.358 124.104 120.570 0.293 0.000 2.439 84 I HA 0.402 4.571 4.170 -0.001 0.000 0.285 84 I C -1.284 174.999 176.117 0.276 0.000 1.021 84 I CA -0.690 60.758 61.300 0.246 0.000 1.091 84 I CB 1.657 39.749 38.000 0.153 0.000 1.242 84 I HN 0.144 nan 8.210 nan 0.000 0.439 85 V N 4.537 124.610 119.914 0.266 0.000 2.483 85 V HA 0.343 4.462 4.120 -0.001 0.000 0.297 85 V C -0.770 175.380 176.094 0.094 0.000 1.027 85 V CA -0.541 61.872 62.300 0.188 0.000 0.855 85 V CB 2.134 34.059 31.823 0.171 0.000 0.995 85 V HN 0.599 nan 8.190 nan 0.000 0.424 86 D N 7.060 127.532 120.400 0.121 0.000 2.427 86 D HA 0.403 5.042 4.640 -0.001 0.000 0.226 86 D C -1.553 174.754 176.300 0.013 0.000 1.076 86 D CA -2.097 51.923 54.000 0.034 0.000 0.849 86 D CB 2.530 43.451 40.800 0.202 0.000 1.052 86 D HN 0.240 nan 8.370 nan 0.000 0.515 87 P HA 0.056 nan 4.420 nan 0.000 0.231 87 P C 0.017 177.284 177.300 -0.055 0.000 1.168 87 P CA 0.035 63.107 63.100 -0.047 0.000 0.779 87 P CB 0.740 32.386 31.700 -0.090 0.000 0.844 88 L N 0.587 121.773 121.223 -0.063 0.000 2.676 88 L HA 0.459 4.798 4.340 -0.001 0.000 0.262 88 L C -1.891 174.985 176.870 0.009 0.000 0.965 88 L CA -1.066 53.734 54.840 -0.068 0.000 0.920 88 L CB 1.529 43.447 42.059 -0.236 0.000 1.260 88 L HN -0.333 nan 8.230 nan 0.000 0.422 89 D N 4.276 124.721 120.400 0.074 0.000 2.347 89 D HA 0.618 5.257 4.640 -0.001 0.000 0.235 89 D C 0.869 177.256 176.300 0.145 0.000 1.149 89 D CA 1.075 55.141 54.000 0.110 0.000 0.850 89 D CB 0.962 41.815 40.800 0.089 0.000 1.061 89 D HN 1.009 nan 8.370 nan 0.000 0.487 90 G N 2.837 111.733 108.800 0.160 0.000 2.288 90 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.205 90 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.205 90 G C 1.027 176.046 174.900 0.197 0.000 1.071 90 G CA 0.160 45.388 45.100 0.213 0.000 0.788 90 G HN 0.526 nan 8.290 nan 0.000 0.491 91 T N 0.366 115.004 114.554 0.140 0.000 2.684 91 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 91 T C 2.638 177.456 174.700 0.197 0.000 1.036 91 T CA 2.319 64.491 62.100 0.121 0.000 1.148 91 T CB -0.288 68.645 68.868 0.108 0.000 0.863 91 T HN 0.491 nan 8.240 nan 0.000 0.436 92 T N 2.475 117.153 114.554 0.208 0.000 2.684 92 T HA -0.140 4.209 4.350 -0.001 0.000 0.267 92 T C 2.070 176.887 174.700 0.195 0.000 1.036 92 T CA 1.222 63.426 62.100 0.173 0.000 1.148 92 T CB -0.480 68.475 68.868 0.146 0.000 0.863 92 T HN 0.291 nan 8.240 nan 0.000 0.436 93 N N 0.810 119.636 118.700 0.209 0.000 2.061 93 N HA -0.079 4.660 4.740 -0.001 0.000 0.193 93 N C 1.492 177.192 175.510 0.316 0.000 1.030 93 N CA 1.054 54.264 53.050 0.266 0.000 0.856 93 N CB -0.709 37.988 38.487 0.350 0.000 1.023 93 N HN 0.408 nan 8.380 nan 0.000 0.424 94 F N 1.395 121.399 119.950 0.091 0.000 2.095 94 F HA -0.068 4.457 4.527 -0.003 0.000 0.298 94 F C 2.013 177.826 175.800 0.023 0.000 1.104 94 F CA 1.180 59.123 58.000 -0.095 0.000 1.232 94 F CB -0.267 38.433 39.000 -0.500 0.000 0.987 94 F HN -0.023 nan 8.300 nan 0.000 0.475 95 L N -0.748 120.565 121.223 0.150 0.000 2.275 95 L HA -0.202 4.138 4.340 -0.001 0.000 0.215 95 L C 1.900 178.675 176.870 -0.158 0.000 1.119 95 L CA 0.905 55.736 54.840 -0.015 0.000 0.790 95 L CB -0.721 41.334 42.059 -0.007 0.000 0.919 95 L HN 0.281 nan 8.230 nan 0.000 0.443 96 H N -0.489 118.528 119.070 -0.088 0.000 2.539 96 H HA 0.104 4.659 4.556 -0.002 0.000 0.269 96 H C 1.462 176.745 175.328 -0.075 0.000 0.980 96 H CA 0.691 56.693 56.048 -0.077 0.000 1.152 96 H CB 0.640 30.386 29.762 -0.027 0.000 1.407 96 H HN 0.426 nan 8.280 nan 0.000 0.564 97 G N 1.774 110.558 108.800 -0.027 0.000 2.160 97 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.251 97 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.251 97 G C 0.182 175.254 174.900 0.286 0.000 1.008 97 G CA 0.111 45.178 45.100 -0.054 0.000 0.724 97 G HN 0.319 nan 8.290 nan 0.000 0.514 98 I N 1.622 122.399 120.570 0.344 0.000 2.352 98 I HA 0.228 4.397 4.170 -0.001 0.000 0.290 98 I C -0.958 175.418 176.117 0.431 0.000 1.036 98 I CA -2.290 59.208 61.300 0.329 0.000 1.336 98 I CB 1.456 39.604 38.000 0.248 0.000 1.407 98 I HN -0.115 nan 8.210 nan 0.000 0.497 99 P HA -0.008 nan 4.420 nan 0.000 0.258 99 P C -0.259 177.022 177.300 -0.032 0.000 1.403 99 P CA 0.427 63.552 63.100 0.042 0.000 0.826 99 P CB -0.250 31.463 31.700 0.022 0.000 1.414 100 F N 2.699 122.595 119.950 -0.090 0.000 2.325 100 F HA 0.440 4.966 4.527 -0.002 0.000 0.369 100 F C -0.225 175.573 175.800 -0.003 0.000 1.095 100 F CA -1.272 56.616 58.000 -0.187 0.000 1.082 100 F CB 0.415 39.323 39.000 -0.152 0.000 1.289 100 F HN -0.167 nan 8.300 nan 0.000 0.462 101 F N 1.816 121.597 119.950 -0.282 0.000 2.770 101 F HA 0.893 5.419 4.527 -0.002 0.000 0.313 101 F C -1.422 174.234 175.800 -0.241 0.000 1.154 101 F CA -1.486 56.417 58.000 -0.162 0.000 0.923 101 F CB 0.694 39.717 39.000 0.038 0.000 1.301 101 F HN 0.441 nan 8.300 nan 0.000 0.449 102 A N 0.655 123.534 122.820 0.098 0.000 2.602 102 A HA 0.811 5.130 4.320 -0.001 0.000 0.290 102 A C -2.101 175.543 177.584 0.099 0.000 1.114 102 A CA -0.877 51.158 52.037 -0.004 0.000 0.683 102 A CB 1.525 20.471 19.000 -0.091 0.000 1.281 102 A HN 1.062 nan 8.150 nan 0.000 0.416 103 V N 0.741 120.723 119.914 0.114 0.000 2.532 103 V HA 0.739 4.858 4.120 -0.001 0.000 0.295 103 V C 0.312 176.489 176.094 0.140 0.000 1.041 103 V CA -0.314 62.062 62.300 0.128 0.000 0.926 103 V CB 1.662 33.584 31.823 0.165 0.000 0.992 103 V HN 0.929 nan 8.190 nan 0.000 0.457 104 S N 4.993 120.770 115.700 0.129 0.000 2.561 104 S HA 0.774 5.244 4.470 -0.001 0.000 0.303 104 S C -1.035 173.659 174.600 0.155 0.000 1.110 104 S CA -0.505 57.783 58.200 0.147 0.000 1.034 104 S CB 0.595 63.884 63.200 0.150 0.000 1.010 104 S HN 0.531 nan 8.310 nan 0.000 0.482 105 I N 3.618 124.284 120.570 0.160 0.000 2.499 105 I HA 0.693 4.862 4.170 -0.001 0.000 0.288 105 I C -0.131 176.110 176.117 0.207 0.000 1.048 105 I CA -0.770 60.635 61.300 0.175 0.000 1.062 105 I CB 1.954 40.027 38.000 0.121 0.000 1.238 105 I HN 0.711 nan 8.210 nan 0.000 0.426 106 A N 5.681 128.646 122.820 0.242 0.000 2.423 106 A HA 0.893 5.213 4.320 -0.001 0.000 0.304 106 A C -1.576 176.164 177.584 0.260 0.000 1.104 106 A CA -0.565 51.606 52.037 0.223 0.000 0.757 106 A CB 1.941 21.047 19.000 0.178 0.000 1.313 106 A HN 0.596 nan 8.150 nan 0.000 0.423 107 L N 0.616 121.950 121.223 0.185 0.000 2.313 107 L HA 0.578 4.917 4.340 -0.001 0.000 0.283 107 L C -0.127 176.737 176.870 -0.010 0.000 1.013 107 L CA -0.065 54.807 54.840 0.053 0.000 0.816 107 L CB 1.503 43.597 42.059 0.058 0.000 1.236 107 L HN 0.785 nan 8.230 nan 0.000 0.419 108 E N 3.246 123.384 120.200 -0.103 0.000 2.133 108 E HA 0.439 4.788 4.350 -0.001 0.000 0.274 108 E C -1.471 175.012 176.600 -0.194 0.000 0.930 108 E CA -0.344 55.992 56.400 -0.107 0.000 0.770 108 E CB 1.374 31.006 29.700 -0.112 0.000 1.104 108 E HN 0.591 nan 8.360 nan 0.000 0.403 109 S N 4.105 119.711 115.700 -0.157 0.000 2.605 109 S HA 0.131 4.600 4.470 -0.001 0.000 0.308 109 S C -0.579 173.871 174.600 -0.249 0.000 1.113 109 S CA -0.342 57.688 58.200 -0.283 0.000 1.049 109 S CB 0.759 63.909 63.200 -0.084 0.000 1.001 109 S HN 0.710 nan 8.310 nan 0.000 0.480 110 Q N 2.851 122.447 119.800 -0.339 0.000 2.451 110 Q HA -0.227 4.112 4.340 -0.001 0.000 0.305 110 Q C 0.944 176.871 176.000 -0.122 0.000 1.345 110 Q CA 0.796 56.472 55.803 -0.211 0.000 0.854 110 Q CB -1.965 26.675 28.738 -0.163 0.000 1.162 110 Q HN 1.572 nan 8.270 nan 0.000 0.440 111 G N -0.551 108.180 108.800 -0.115 0.000 2.189 111 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.267 111 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.267 111 G C 0.018 174.918 174.900 0.001 0.000 0.975 111 G CA 0.887 45.958 45.100 -0.049 0.000 0.644 111 G HN 0.321 nan 8.290 nan 0.000 0.537 112 K N 0.190 120.581 120.400 -0.015 0.000 2.259 112 K HA 0.590 4.909 4.320 -0.001 0.000 0.252 112 K C 0.101 176.723 176.600 0.037 0.000 0.936 112 K CA -1.161 55.143 56.287 0.029 0.000 0.810 112 K CB 1.782 34.292 32.500 0.017 0.000 1.143 112 K HN 0.018 nan 8.250 nan 0.000 0.427 113 I N 3.656 124.278 120.570 0.087 0.000 2.452 113 I HA -0.033 4.136 4.170 -0.001 0.000 0.287 113 I C 1.276 177.438 176.117 0.075 0.000 1.079 113 I CA 0.250 61.605 61.300 0.093 0.000 1.387 113 I CB 0.654 38.744 38.000 0.151 0.000 1.404 113 I HN 0.546 nan 8.210 nan 0.000 0.522 114 V N 3.086 123.040 119.914 0.067 0.000 3.604 114 V HA 0.686 4.805 4.120 -0.001 0.000 0.277 114 V C 0.495 176.641 176.094 0.086 0.000 1.399 114 V CA 0.236 62.576 62.300 0.067 0.000 1.034 114 V CB 0.469 32.325 31.823 0.054 0.000 0.824 114 V HN 0.732 nan 8.190 nan 0.000 0.439 115 A N -0.553 122.329 122.820 0.105 0.000 2.574 115 A HA 0.902 5.221 4.320 -0.001 0.000 0.297 115 A C -0.337 177.335 177.584 0.146 0.000 1.062 115 A CA 0.036 52.147 52.037 0.124 0.000 0.686 115 A CB 1.429 20.507 19.000 0.131 0.000 1.285 115 A HN 1.208 nan 8.150 nan 0.000 0.403 116 G N -0.175 108.715 108.800 0.149 0.000 2.719 116 G HA2 0.752 4.711 3.960 -0.001 0.000 0.298 116 G HA3 0.752 4.711 3.960 -0.001 0.000 0.298 116 G C -1.007 173.992 174.900 0.166 0.000 1.411 116 G CA 0.056 45.253 45.100 0.162 0.000 0.991 116 G HN 2.022 nan 8.290 nan 0.000 0.509 117 V N -0.492 119.523 119.914 0.168 0.000 2.709 117 V HA 0.849 4.968 4.120 -0.001 0.000 0.308 117 V C -0.689 175.527 176.094 0.203 0.000 1.062 117 V CA -1.101 61.304 62.300 0.176 0.000 0.901 117 V CB 1.567 33.462 31.823 0.120 0.000 1.003 117 V HN 0.675 nan 8.190 nan 0.000 0.425 118 I N 5.308 126.044 120.570 0.275 0.000 2.478 118 I HA 0.510 4.679 4.170 -0.001 0.000 0.287 118 I C -1.647 174.729 176.117 0.431 0.000 1.042 118 I CA -0.603 60.866 61.300 0.283 0.000 1.067 118 I CB 2.212 40.327 38.000 0.192 0.000 1.233 118 I HN 0.818 nan 8.210 nan 0.000 0.431 119 Y N 7.046 127.441 120.300 0.158 0.000 2.326 119 Y HA 0.439 4.988 4.550 -0.001 0.000 0.329 119 Y C -0.726 175.206 175.900 0.054 0.000 0.973 119 Y CA -1.244 56.928 58.100 0.120 0.000 1.162 119 Y CB 1.267 39.763 38.460 0.060 0.000 1.147 119 Y HN 0.527 nan 8.280 nan 0.000 0.456 120 N N 8.561 127.047 118.700 -0.357 0.000 2.462 120 N HA 0.308 5.047 4.740 -0.001 0.000 0.242 120 N C -2.303 172.642 175.510 -0.942 0.000 1.010 120 N CA -2.516 50.190 53.050 -0.573 0.000 0.939 120 N CB 1.716 39.951 38.487 -0.420 0.000 1.127 120 N HN 0.415 nan 8.380 nan 0.000 0.509 121 P HA -0.013 nan 4.420 nan 0.000 0.235 121 P C 1.504 178.554 177.300 -0.416 0.000 1.177 121 P CA 0.221 62.838 63.100 -0.805 0.000 0.785 121 P CB 0.770 32.283 31.700 -0.312 0.000 0.885 122 I N 1.142 121.412 120.570 -0.501 0.000 2.179 122 I HA -0.151 4.018 4.170 -0.001 0.000 0.242 122 I C 1.526 177.504 176.117 -0.231 0.000 1.088 122 I CA 1.522 62.596 61.300 -0.377 0.000 1.357 122 I CB -1.288 36.375 38.000 -0.562 0.000 1.051 122 I HN 0.034 nan 8.210 nan 0.000 0.409 123 N N 0.522 119.077 118.700 -0.242 0.000 2.280 123 N HA -0.057 4.682 4.740 -0.001 0.000 0.192 123 N C -0.085 175.387 175.510 -0.064 0.000 1.109 123 N CA 0.184 53.174 53.050 -0.100 0.000 0.855 123 N CB -0.131 38.338 38.487 -0.031 0.000 0.974 123 N HN 0.213 nan 8.380 nan 0.000 0.482 124 D N 1.629 121.944 120.400 -0.142 0.000 2.737 124 D HA -0.188 4.451 4.640 -0.001 0.000 0.238 124 D C -1.046 175.282 176.300 0.045 0.000 1.157 124 D CA 0.759 54.749 54.000 -0.017 0.000 0.694 124 D CB -1.187 39.648 40.800 0.059 0.000 1.021 124 D HN 0.373 nan 8.370 nan 0.000 0.420 125 E N 0.425 120.620 120.200 -0.010 0.000 2.114 125 E HA 0.412 4.761 4.350 -0.001 0.000 0.266 125 E C -0.488 176.153 176.600 0.069 0.000 0.896 125 E CA -1.080 55.370 56.400 0.084 0.000 0.750 125 E CB 1.496 31.358 29.700 0.270 0.000 1.121 125 E HN 0.194 nan 8.360 nan 0.000 0.413 126 L N 4.622 125.776 121.223 -0.115 0.000 2.298 126 L HA 0.460 4.799 4.340 -0.001 0.000 0.284 126 L C -1.680 175.087 176.870 -0.171 0.000 1.013 126 L CA -0.271 54.585 54.840 0.027 0.000 0.824 126 L CB 0.209 42.234 42.059 -0.056 0.000 1.221 126 L HN 0.330 nan 8.230 nan 0.000 0.418 127 F N 3.008 123.116 119.950 0.263 0.000 2.444 127 F HA 0.735 5.262 4.527 -0.001 0.000 0.342 127 F C 0.501 176.415 175.800 0.191 0.000 1.121 127 F CA -0.446 57.711 58.000 0.262 0.000 0.997 127 F CB 2.137 41.285 39.000 0.247 0.000 1.130 127 F HN 0.534 nan 8.300 nan 0.000 0.454 128 T N 0.187 114.954 114.554 0.355 0.000 2.903 128 T HA 0.939 5.289 4.350 -0.001 0.000 0.299 128 T C -1.018 173.860 174.700 0.296 0.000 1.093 128 T CA -0.958 61.294 62.100 0.253 0.000 1.002 128 T CB 1.990 70.935 68.868 0.130 0.000 1.127 128 T HN 0.966 nan 8.240 nan 0.000 0.488 129 A N 1.535 124.490 122.820 0.226 0.000 2.566 129 A HA 0.751 5.071 4.320 -0.001 0.000 0.297 129 A C -1.181 176.499 177.584 0.160 0.000 1.059 129 A CA -0.945 51.228 52.037 0.226 0.000 0.691 129 A CB 1.471 20.583 19.000 0.188 0.000 1.282 129 A HN 0.871 nan 8.150 nan 0.000 0.401 130 E N 0.825 121.115 120.200 0.151 0.000 2.256 130 E HA 0.394 4.743 4.350 -0.001 0.000 0.267 130 E C -0.416 176.243 176.600 0.099 0.000 0.892 130 E CA -1.065 55.401 56.400 0.110 0.000 0.775 130 E CB 2.236 31.987 29.700 0.085 0.000 1.207 130 E HN 0.629 nan 8.360 nan 0.000 0.420 131 R N 0.865 121.412 120.500 0.079 0.000 2.502 131 R HA 0.032 4.371 4.340 -0.001 0.000 0.292 131 R C 0.711 177.046 176.300 0.059 0.000 0.998 131 R CA 1.612 57.749 56.100 0.063 0.000 1.056 131 R CB -0.257 30.074 30.300 0.052 0.000 0.939 131 R HN 0.874 nan 8.270 nan 0.000 0.411 132 G N 2.326 111.157 108.800 0.051 0.000 2.241 132 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.244 132 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.244 132 G C 0.617 175.555 174.900 0.063 0.000 0.998 132 G CA 0.387 45.515 45.100 0.047 0.000 0.621 132 G HN 0.595 nan 8.290 nan 0.000 0.519 133 S N 0.433 116.190 115.700 0.095 0.000 2.523 133 S HA 0.526 4.995 4.470 -0.001 0.000 0.217 133 S C 1.107 175.831 174.600 0.206 0.000 0.996 133 S CA 1.270 59.558 58.200 0.146 0.000 0.921 133 S CB 0.695 63.988 63.200 0.156 0.000 0.829 133 S HN 2.275 nan 8.310 nan 0.000 0.495 134 G N 1.181 110.061 108.800 0.132 0.000 2.662 134 G HA2 0.240 4.200 3.960 -0.001 0.000 0.686 134 G HA3 0.240 4.200 3.960 -0.001 0.000 0.686 134 G C -0.502 174.449 174.900 0.086 0.000 1.271 134 G CA -0.723 44.401 45.100 0.039 0.000 0.816 134 G HN 0.631 nan 8.290 nan 0.000 0.608 135 A N 0.024 122.814 122.820 -0.049 0.000 2.304 135 A HA 0.915 5.234 4.320 -0.001 0.000 0.301 135 A C -0.638 176.857 177.584 -0.148 0.000 1.132 135 A CA -0.237 51.836 52.037 0.060 0.000 0.819 135 A CB 0.638 19.684 19.000 0.077 0.000 1.094 135 A HN 1.325 nan 8.150 nan 0.000 0.492 136 F N 0.408 120.445 119.950 0.144 0.000 2.551 136 F HA 0.568 5.094 4.527 -0.002 0.000 0.316 136 F C -0.613 175.299 175.800 0.187 0.000 1.089 136 F CA -0.573 57.501 58.000 0.125 0.000 0.915 136 F CB 2.157 41.187 39.000 0.049 0.000 1.186 136 F HN 0.536 nan 8.300 nan 0.000 0.456 137 F N 3.880 123.910 119.950 0.132 0.000 2.477 137 F HA 0.455 4.981 4.527 -0.001 0.000 0.335 137 F C 0.158 175.908 175.800 -0.083 0.000 1.130 137 F CA -1.176 56.772 58.000 -0.088 0.000 0.948 137 F CB 0.761 39.691 39.000 -0.116 0.000 1.154 137 F HN 0.531 nan 8.300 nan 0.000 0.439 138 N N 5.255 123.391 118.700 -0.940 0.000 2.699 138 N HA -0.254 4.485 4.740 -0.001 0.000 0.256 138 N C -0.345 174.967 175.510 -0.329 0.000 0.993 138 N CA 1.600 54.214 53.050 -0.728 0.000 0.759 138 N CB -0.988 36.861 38.487 -1.063 0.000 0.906 138 N HN 0.786 nan 8.380 nan 0.000 0.541 139 D N -3.016 117.304 120.400 -0.132 0.000 3.077 139 D HA -0.204 4.436 4.640 -0.001 0.000 0.212 139 D C -0.237 176.152 176.300 0.148 0.000 1.125 139 D CA 0.995 54.985 54.000 -0.017 0.000 0.970 139 D CB -0.426 40.324 40.800 -0.083 0.000 1.110 139 D HN 0.489 nan 8.370 nan 0.000 0.419 140 R N 0.429 121.039 120.500 0.184 0.000 2.670 140 R HA 0.469 4.808 4.340 -0.001 0.000 0.289 140 R C 0.540 176.921 176.300 0.135 0.000 0.965 140 R CA -0.731 55.478 56.100 0.182 0.000 0.899 140 R CB 1.619 31.973 30.300 0.089 0.000 1.173 140 R HN -0.001 nan 8.270 nan 0.000 0.456 141 R N 0.741 121.178 120.500 -0.106 0.000 2.698 141 R HA 0.069 4.408 4.340 -0.001 0.000 0.266 141 R C 0.354 176.559 176.300 -0.158 0.000 1.026 141 R CA 0.394 56.213 56.100 -0.469 0.000 1.102 141 R CB 0.092 30.145 30.300 -0.412 0.000 0.978 141 R HN 0.773 nan 8.270 nan 0.000 0.436 142 C N 1.111 120.325 119.300 -0.143 0.000 3.154 142 C HA 0.888 5.347 4.460 -0.001 0.000 0.312 142 C C -0.706 174.262 174.990 -0.036 0.000 1.349 142 C CA -1.127 57.888 59.018 -0.004 0.000 1.518 142 C CB 2.282 30.101 27.740 0.132 0.000 1.934 142 C HN 1.089 nan 8.230 nan 0.000 0.462 143 R N 0.534 121.028 120.500 -0.010 0.000 2.692 143 R HA 0.709 5.048 4.340 -0.001 0.000 0.269 143 R C -0.678 175.624 176.300 0.004 0.000 1.030 143 R CA -0.430 55.662 56.100 -0.015 0.000 0.882 143 R CB 0.991 31.278 30.300 -0.023 0.000 1.250 143 R HN 1.596 nan 8.270 nan 0.000 0.465 144 V N 0.055 119.976 119.914 0.011 0.000 3.287 144 V HA 0.226 4.345 4.120 -0.001 0.000 0.306 144 V C 0.913 177.030 176.094 0.039 0.000 1.103 144 V CA 0.027 62.346 62.300 0.032 0.000 1.159 144 V CB 0.804 32.656 31.823 0.048 0.000 1.036 144 V HN 0.947 nan 8.190 nan 0.000 0.487 145 S N 2.401 118.131 115.700 0.050 0.000 2.596 145 S HA 0.509 4.978 4.470 -0.001 0.000 0.260 145 S C 0.886 175.525 174.600 0.065 0.000 1.336 145 S CA -0.090 58.139 58.200 0.048 0.000 0.993 145 S CB 1.068 64.298 63.200 0.050 0.000 0.923 145 S HN 1.968 nan 8.310 nan 0.000 0.567 146 A N 1.110 123.959 122.820 0.050 0.000 2.308 146 A HA 0.298 4.617 4.320 -0.001 0.000 0.217 146 A C 0.913 178.517 177.584 0.033 0.000 1.216 146 A CA -0.488 51.579 52.037 0.050 0.000 0.864 146 A CB -0.257 18.761 19.000 0.029 0.000 0.902 146 A HN 0.796 nan 8.150 nan 0.000 0.499 147 R N -0.054 120.469 120.500 0.038 0.000 2.537 147 R HA 0.283 4.623 4.340 -0.001 0.000 0.280 147 R C 0.609 176.912 176.300 0.005 0.000 1.058 147 R CA 0.057 56.168 56.100 0.017 0.000 1.057 147 R CB 0.515 30.833 30.300 0.030 0.000 0.973 147 R HN 0.324 nan 8.270 nan 0.000 0.438 148 R N 1.390 121.855 120.500 -0.059 0.000 2.316 148 R HA 0.126 4.466 4.340 -0.001 0.000 0.201 148 R C 0.055 176.322 176.300 -0.054 0.000 0.888 148 R CA 0.230 56.248 56.100 -0.137 0.000 1.041 148 R CB 0.632 30.762 30.300 -0.284 0.000 1.115 148 R HN 0.414 nan 8.270 nan 0.000 0.559 149 R N 0.713 121.195 120.500 -0.029 0.000 2.562 149 R HA 0.286 4.625 4.340 -0.001 0.000 0.298 149 R C 0.817 177.119 176.300 0.003 0.000 0.961 149 R CA -0.445 55.646 56.100 -0.015 0.000 0.881 149 R CB 1.652 31.939 30.300 -0.021 0.000 1.159 149 R HN -0.044 nan 8.270 nan 0.000 0.450 150 L N 2.079 123.304 121.223 0.003 0.000 2.127 150 L HA -0.244 4.095 4.340 -0.001 0.000 0.211 150 L C 2.328 179.203 176.870 0.009 0.000 1.089 150 L CA 1.719 56.563 54.840 0.008 0.000 0.757 150 L CB -0.389 41.666 42.059 -0.007 0.000 0.899 150 L HN 0.762 nan 8.230 nan 0.000 0.434 151 E N -0.441 119.760 120.200 0.002 0.000 2.333 151 E HA -0.225 4.124 4.350 -0.001 0.000 0.198 151 E C 0.767 177.372 176.600 0.009 0.000 1.007 151 E CA 1.301 57.703 56.400 0.003 0.000 0.845 151 E CB -0.172 29.526 29.700 -0.003 0.000 0.766 151 E HN 0.511 nan 8.360 nan 0.000 0.507 152 D N 0.248 120.654 120.400 0.010 0.000 2.339 152 D HA 0.082 4.721 4.640 -0.001 0.000 0.217 152 D C 0.072 176.388 176.300 0.026 0.000 1.050 152 D CA 0.066 54.075 54.000 0.014 0.000 0.856 152 D CB 0.100 40.905 40.800 0.009 0.000 0.922 152 D HN 0.158 nan 8.370 nan 0.000 0.518 153 C N 0.724 120.044 119.300 0.034 0.000 2.364 153 C HA 0.516 4.975 4.460 -0.001 0.000 0.356 153 C C 0.499 175.525 174.990 0.061 0.000 1.201 153 C CA -0.745 58.304 59.018 0.052 0.000 2.227 153 C CB 2.015 29.792 27.740 0.061 0.000 2.387 153 C HN -0.065 nan 8.230 nan 0.000 0.546 154 V N 4.381 124.342 119.914 0.079 0.000 2.384 154 V HA 0.454 4.574 4.120 -0.001 0.000 0.287 154 V C -0.287 175.883 176.094 0.127 0.000 1.020 154 V CA -0.205 62.150 62.300 0.092 0.000 0.850 154 V CB 1.102 32.983 31.823 0.096 0.000 0.987 154 V HN 0.587 nan 8.190 nan 0.000 0.436 155 I N 4.121 124.774 120.570 0.138 0.000 2.406 155 I HA 0.640 4.809 4.170 -0.001 0.000 0.290 155 I C 0.491 176.720 176.117 0.186 0.000 0.999 155 I CA -0.472 60.953 61.300 0.208 0.000 1.124 155 I CB 1.629 39.789 38.000 0.266 0.000 1.289 155 I HN 0.657 nan 8.210 nan 0.000 0.441 156 A N 4.521 127.485 122.820 0.240 0.000 2.293 156 A HA 0.754 5.073 4.320 -0.001 0.000 0.302 156 A C 0.091 177.749 177.584 0.123 0.000 1.119 156 A CA -0.271 51.880 52.037 0.189 0.000 0.823 156 A CB 1.126 20.335 19.000 0.348 0.000 1.097 156 A HN 0.733 nan 8.150 nan 0.000 0.491 157 T N -0.330 114.155 114.554 -0.115 0.000 2.883 157 T HA 0.662 5.011 4.350 -0.001 0.000 0.301 157 T C -0.206 174.294 174.700 -0.333 0.000 1.158 157 T CA 0.189 61.921 62.100 -0.614 0.000 1.007 157 T CB 1.547 69.825 68.868 -0.983 0.000 1.186 157 T HN 1.404 nan 8.240 nan 0.000 0.499 158 G N 2.345 110.821 108.800 -0.540 0.000 2.448 158 G HA2 0.681 4.640 3.960 -0.001 0.000 0.324 158 G HA3 0.681 4.640 3.960 -0.001 0.000 0.324 158 G C -0.948 173.642 174.900 -0.517 0.000 1.203 158 G CA -0.715 44.203 45.100 -0.302 0.000 0.954 158 G HN 0.721 nan 8.290 nan 0.000 0.480 159 M N 1.847 121.155 119.600 -0.487 0.000 2.644 159 M HA 0.408 4.887 4.480 -0.001 0.000 0.316 159 M C -2.191 173.746 176.300 -0.605 0.000 1.200 159 M CA -1.797 53.018 55.300 -0.810 0.000 0.944 159 M CB 2.564 34.760 32.600 -0.673 0.000 1.691 159 M HN 0.310 nan 8.290 nan 0.000 0.471 160 P HA 0.305 nan 4.420 nan 0.000 0.277 160 P C -1.518 175.439 177.300 -0.572 0.000 1.240 160 P CA -0.008 62.767 63.100 -0.541 0.000 0.798 160 P CB 0.683 32.165 31.700 -0.364 0.000 0.979 161 H N -0.419 118.584 119.070 -0.111 0.000 3.766 161 H HA 0.361 4.914 4.556 -0.006 0.000 0.346 161 H C 0.403 175.871 175.328 0.233 0.000 1.689 161 H CA -1.126 54.939 56.048 0.027 0.000 1.205 161 H CB -0.334 29.420 29.762 -0.014 0.000 1.575 161 H HN 0.162 nan 8.280 nan 0.000 0.704 166 G N 0.701 109.589 108.800 0.147 0.000 2.136 166 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.242 166 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.242 166 G C 1.018 176.064 174.900 0.244 0.000 0.989 166 G CA 0.706 45.903 45.100 0.161 0.000 0.682 166 G HN 0.794 nan 8.290 nan 0.000 0.522 167 H N -0.204 118.906 119.070 0.067 0.000 2.353 167 H HA -0.048 4.516 4.556 0.013 0.000 0.300 167 H C 2.870 178.284 175.328 0.143 0.000 1.090 167 H CA 1.185 57.296 56.048 0.105 0.000 1.327 167 H CB -0.045 29.757 29.762 0.066 0.000 1.383 167 H HN 0.459 nan 8.280 nan 0.000 0.508 168 G N 0.115 109.048 108.800 0.222 0.000 2.421 168 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.216 168 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.216 168 G C 1.757 176.725 174.900 0.113 0.000 1.171 168 G CA 1.265 46.449 45.100 0.139 0.000 0.775 168 G HN 0.300 nan 8.290 nan 0.000 0.543 169 T N -0.132 114.492 114.554 0.117 0.000 2.746 169 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 169 T C 1.955 176.718 174.700 0.105 0.000 1.039 169 T CA 1.311 63.463 62.100 0.088 0.000 1.142 169 T CB -0.333 68.587 68.868 0.087 0.000 0.866 169 T HN 0.359 nan 8.240 nan 0.000 0.444 170 Y N 1.735 122.080 120.300 0.075 0.000 2.165 170 Y HA -0.104 4.444 4.550 -0.004 0.000 0.286 170 Y C 1.948 177.911 175.900 0.106 0.000 1.155 170 Y CA 1.176 59.336 58.100 0.099 0.000 1.164 170 Y CB -0.507 37.965 38.460 0.020 0.000 0.978 170 Y HN 0.134 nan 8.280 nan 0.000 0.513 171 L N -0.467 120.774 121.223 0.030 0.000 2.141 171 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 171 L C 2.331 179.148 176.870 -0.089 0.000 1.094 171 L CA 1.066 55.888 54.840 -0.030 0.000 0.763 171 L CB -0.464 41.645 42.059 0.084 0.000 0.908 171 L HN 0.296 nan 8.230 nan 0.000 0.437 172 I N -0.306 120.223 120.570 -0.067 0.000 2.179 172 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 172 I C 2.410 178.439 176.117 -0.146 0.000 1.088 172 I CA 1.357 62.608 61.300 -0.082 0.000 1.357 172 I CB -0.313 37.655 38.000 -0.054 0.000 1.051 172 I HN 0.265 nan 8.210 nan 0.000 0.409 173 E N 0.675 120.759 120.200 -0.193 0.000 2.038 173 E HA -0.276 4.073 4.350 -0.001 0.000 0.195 173 E C 2.139 178.561 176.600 -0.298 0.000 1.000 173 E CA 1.361 57.585 56.400 -0.294 0.000 0.803 173 E CB -0.245 29.307 29.700 -0.247 0.000 0.750 173 E HN 0.281 nan 8.360 nan 0.000 0.448 174 L N 1.503 122.562 121.223 -0.273 0.000 2.046 174 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 174 L C 2.401 179.224 176.870 -0.079 0.000 1.077 174 L CA 1.748 56.518 54.840 -0.117 0.000 0.747 174 L CB -0.360 41.556 42.059 -0.238 0.000 0.896 174 L HN -0.028 nan 8.230 nan 0.000 0.432 175 R N -0.545 119.896 120.500 -0.097 0.000 2.096 175 R HA -0.219 4.120 4.340 -0.001 0.000 0.240 175 R C 2.017 178.270 176.300 -0.078 0.000 1.139 175 R CA 2.004 58.065 56.100 -0.065 0.000 0.952 175 R CB -0.337 29.929 30.300 -0.057 0.000 0.854 175 R HN 0.491 nan 8.270 nan 0.000 0.436 176 N N -0.083 118.545 118.700 -0.121 0.000 2.142 176 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 176 N C 1.784 177.210 175.510 -0.139 0.000 1.023 176 N CA 1.331 54.301 53.050 -0.134 0.000 0.852 176 N CB -0.222 38.159 38.487 -0.177 0.000 0.998 176 N HN 0.091 nan 8.380 nan 0.000 0.424 177 V N 2.546 122.355 119.914 -0.175 0.000 2.407 177 V HA -0.135 3.984 4.120 -0.001 0.000 0.245 177 V C 2.342 178.412 176.094 -0.040 0.000 1.041 177 V CA 1.398 63.612 62.300 -0.142 0.000 1.040 177 V CB -0.619 31.072 31.823 -0.220 0.000 0.671 177 V HN 0.376 nan 8.190 nan 0.000 0.455 178 M N 0.800 120.393 119.600 -0.011 0.000 2.374 178 M HA 0.009 4.488 4.480 -0.001 0.000 0.264 178 M C 1.935 178.233 176.300 -0.003 0.000 1.067 178 M CA 2.152 57.461 55.300 0.013 0.000 1.103 178 M CB -0.663 31.953 32.600 0.026 0.000 1.402 178 M HN 0.175 nan 8.290 nan 0.000 0.444 179 A N 0.603 123.410 122.820 -0.021 0.000 2.119 179 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 179 A C 1.817 179.390 177.584 -0.020 0.000 1.153 179 A CA 1.114 53.139 52.037 -0.021 0.000 0.692 179 A CB -0.212 18.770 19.000 -0.030 0.000 0.799 179 A HN 0.593 nan 8.150 nan 0.000 0.458 180 E N -0.780 119.407 120.200 -0.022 0.000 2.465 180 E HA 0.142 4.491 4.350 -0.001 0.000 0.209 180 E C 0.559 177.154 176.600 -0.007 0.000 0.951 180 E CA 0.664 57.052 56.400 -0.021 0.000 0.997 180 E CB 0.435 30.114 29.700 -0.036 0.000 1.025 180 E HN 0.508 nan 8.360 nan 0.000 0.500 181 V N -1.882 118.034 119.914 0.004 0.000 3.096 181 V HA 0.467 4.586 4.120 -0.001 0.000 0.319 181 V C 1.086 177.193 176.094 0.021 0.000 1.103 181 V CA -0.660 61.651 62.300 0.018 0.000 1.016 181 V CB 1.847 33.692 31.823 0.037 0.000 1.090 181 V HN -0.197 nan 8.190 nan 0.000 0.449 182 S N 0.989 116.705 115.700 0.026 0.000 2.522 182 S HA 0.449 4.918 4.470 -0.001 0.000 0.227 182 S C 0.646 175.262 174.600 0.028 0.000 0.986 182 S CA 0.866 59.080 58.200 0.024 0.000 0.929 182 S CB -0.228 62.986 63.200 0.025 0.000 0.769 182 S HN 1.555 nan 8.310 nan 0.000 0.529 183 G N 0.574 109.395 108.800 0.036 0.000 2.655 183 G HA2 0.480 4.439 3.960 -0.001 0.000 0.296 183 G HA3 0.480 4.439 3.960 -0.001 0.000 0.296 183 G C -1.543 173.381 174.900 0.040 0.000 1.485 183 G CA -0.684 44.435 45.100 0.032 0.000 0.869 183 G HN 0.050 nan 8.290 nan 0.000 0.540 184 I N 1.207 121.789 120.570 0.021 0.000 2.493 184 I HA 0.633 4.802 4.170 -0.001 0.000 0.298 184 I C -0.345 175.719 176.117 -0.088 0.000 0.998 184 I CA -0.916 60.391 61.300 0.011 0.000 1.137 184 I CB 1.935 39.957 38.000 0.036 0.000 1.310 184 I HN 0.329 nan 8.210 nan 0.000 0.445 185 R N 4.489 124.875 120.500 -0.189 0.000 2.686 185 R HA 0.510 4.849 4.340 -0.001 0.000 0.286 185 R C -0.540 175.441 176.300 -0.532 0.000 0.969 185 R CA -0.894 54.913 56.100 -0.488 0.000 0.898 185 R CB 2.569 32.340 30.300 -0.882 0.000 1.183 185 R HN 0.448 nan 8.270 nan 0.000 0.456 186 R N 3.162 123.335 120.500 -0.545 0.000 2.472 186 R HA 0.235 4.574 4.340 -0.001 0.000 0.294 186 R C -0.257 175.869 176.300 -0.290 0.000 1.243 186 R CA -0.309 55.586 56.100 -0.343 0.000 1.023 186 R CB 0.112 30.306 30.300 -0.177 0.000 1.157 186 R HN 0.468 nan 8.270 nan 0.000 0.530 187 F N 0.640 120.580 119.950 -0.016 0.000 2.473 187 F HA 0.226 4.753 4.527 -0.000 0.000 0.294 187 F C 1.855 177.692 175.800 0.062 0.000 1.103 187 F CA 0.929 58.902 58.000 -0.044 0.000 1.442 187 F CB 0.322 39.264 39.000 -0.096 0.000 1.097 187 F HN 0.778 nan 8.300 nan 0.000 0.547 188 G N 0.533 109.481 108.800 0.247 0.000 2.134 188 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.209 188 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.209 188 G C 0.002 175.034 174.900 0.220 0.000 0.993 188 G CA 0.109 45.329 45.100 0.201 0.000 0.669 188 G HN 0.492 nan 8.290 nan 0.000 0.519 189 T N -3.199 111.488 114.554 0.222 0.000 3.066 189 T HA 0.796 5.145 4.350 -0.001 0.000 0.318 189 T C 0.984 175.699 174.700 0.024 0.000 0.979 189 T CA 0.404 62.583 62.100 0.131 0.000 1.025 189 T CB 1.465 70.379 68.868 0.076 0.000 1.002 189 T HN 1.339 nan 8.240 nan 0.000 0.453 190 A N 3.458 126.302 122.820 0.039 0.000 1.832 190 A HA 0.377 4.696 4.320 -0.001 0.000 0.214 190 A C 2.570 180.071 177.584 -0.139 0.000 1.200 190 A CA 1.476 53.507 52.037 -0.010 0.000 0.610 190 A CB -1.322 17.751 19.000 0.121 0.000 0.842 190 A HN 1.275 nan 8.150 nan 0.000 0.444 191 A N -0.668 122.125 122.820 -0.045 0.000 1.892 191 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 191 A C 2.157 179.627 177.584 -0.189 0.000 1.188 191 A CA 2.005 54.003 52.037 -0.065 0.000 0.631 191 A CB -0.743 18.269 19.000 0.019 0.000 0.822 191 A HN 0.677 nan 8.150 nan 0.000 0.447 192 L N -0.031 121.046 121.223 -0.244 0.000 2.141 192 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 192 L C 1.752 178.346 176.870 -0.459 0.000 1.094 192 L CA 2.123 56.709 54.840 -0.423 0.000 0.763 192 L CB -0.676 41.014 42.059 -0.615 0.000 0.908 192 L HN 0.379 nan 8.230 nan 0.000 0.437 193 D N -0.642 119.528 120.400 -0.384 0.000 2.117 193 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 193 D C 2.266 178.307 176.300 -0.433 0.000 0.987 193 D CA 1.513 55.256 54.000 -0.428 0.000 0.829 193 D CB 0.041 40.329 40.800 -0.854 0.000 0.961 193 D HN 0.358 nan 8.370 nan 0.000 0.460 194 L N 0.840 121.783 121.223 -0.466 0.000 2.046 194 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 194 L C 2.667 179.428 176.870 -0.182 0.000 1.077 194 L CA 1.071 55.763 54.840 -0.248 0.000 0.747 194 L CB -0.375 41.599 42.059 -0.141 0.000 0.896 194 L HN -0.038 nan 8.230 nan 0.000 0.432 195 A N -0.828 121.816 122.820 -0.294 0.000 1.902 195 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 195 A C 2.088 179.438 177.584 -0.390 0.000 1.181 195 A CA 1.483 53.208 52.037 -0.521 0.000 0.623 195 A CB -0.810 17.523 19.000 -1.111 0.000 0.818 195 A HN 0.343 nan 8.150 nan 0.000 0.443 196 Y N -0.036 119.994 120.300 -0.450 0.000 2.224 196 Y HA -0.146 4.403 4.550 -0.001 0.000 0.289 196 Y C 2.665 178.507 175.900 -0.097 0.000 1.146 196 Y CA 0.834 58.801 58.100 -0.221 0.000 1.182 196 Y CB -0.811 37.602 38.460 -0.078 0.000 0.983 196 Y HN 0.106 nan 8.280 nan 0.000 0.524 197 V N -0.400 119.558 119.914 0.073 0.000 2.295 197 V HA -0.313 3.806 4.120 -0.001 0.000 0.246 197 V C 2.560 178.673 176.094 0.032 0.000 1.049 197 V CA 1.682 64.026 62.300 0.074 0.000 1.024 197 V CB -1.431 30.455 31.823 0.105 0.000 0.648 197 V HN 0.410 nan 8.190 nan 0.000 0.447 198 A N -0.139 122.680 122.820 -0.001 0.000 1.978 198 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 198 A C 2.151 179.753 177.584 0.031 0.000 1.170 198 A CA 2.041 54.086 52.037 0.013 0.000 0.636 198 A CB -0.511 18.500 19.000 0.017 0.000 0.810 198 A HN 0.630 nan 8.150 nan 0.000 0.448 199 A N -2.267 120.560 122.820 0.011 0.000 2.308 199 A HA 0.452 4.771 4.320 -0.001 0.000 0.217 199 A C 1.667 179.217 177.584 -0.057 0.000 1.216 199 A CA 1.042 53.087 52.037 0.013 0.000 0.864 199 A CB -0.715 18.312 19.000 0.045 0.000 0.902 199 A HN 1.862 nan 8.150 nan 0.000 0.499 200 G N -0.293 108.487 108.800 -0.034 0.000 2.143 200 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.249 200 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.249 200 G C 1.032 175.903 174.900 -0.048 0.000 0.981 200 G CA 0.655 45.743 45.100 -0.021 0.000 0.665 200 G HN 0.536 nan 8.290 nan 0.000 0.528 201 R N 0.147 120.580 120.500 -0.111 0.000 2.119 201 R HA 0.147 4.486 4.340 -0.001 0.000 0.222 201 R C 1.659 177.979 176.300 0.032 0.000 1.088 201 R CA 1.586 57.599 56.100 -0.144 0.000 0.984 201 R CB -0.063 29.947 30.300 -0.483 0.000 0.884 201 R HN 0.624 nan 8.270 nan 0.000 0.447 202 T N -2.668 111.956 114.554 0.116 0.000 2.940 202 T HA 0.260 4.609 4.350 -0.001 0.000 0.288 202 T C 0.080 174.863 174.700 0.139 0.000 1.045 202 T CA -1.005 61.200 62.100 0.176 0.000 1.018 202 T CB 2.082 71.115 68.868 0.276 0.000 1.151 202 T HN -0.155 nan 8.240 nan 0.000 0.529 203 D N -0.148 120.340 120.400 0.146 0.000 2.379 203 D HA 0.315 4.954 4.640 -0.001 0.000 0.208 203 D C 0.871 177.266 176.300 0.159 0.000 1.065 203 D CA 0.363 54.441 54.000 0.129 0.000 0.848 203 D CB 0.751 41.614 40.800 0.105 0.000 0.949 203 D HN 0.894 nan 8.370 nan 0.000 0.509 204 G N 0.357 109.282 108.800 0.208 0.000 2.466 204 G HA2 0.414 4.373 3.960 -0.001 0.000 0.291 204 G HA3 0.414 4.373 3.960 -0.001 0.000 0.291 204 G C -2.249 172.880 174.900 0.381 0.000 1.460 204 G CA -0.802 44.452 45.100 0.256 0.000 0.791 204 G HN -0.014 nan 8.290 nan 0.000 0.505 205 F N 0.122 120.200 119.950 0.212 0.000 2.628 205 F HA 0.779 5.305 4.527 -0.001 0.000 0.309 205 F C -1.700 174.293 175.800 0.322 0.000 1.108 205 F CA -1.313 56.818 58.000 0.217 0.000 0.971 205 F CB 1.703 40.784 39.000 0.135 0.000 1.279 205 F HN 0.889 nan 8.300 nan 0.000 0.441 206 W N 5.608 126.456 121.300 -0.753 0.000 3.107 206 W HA 0.815 5.472 4.660 -0.004 0.000 0.331 206 W C -2.016 173.979 176.519 -0.874 0.000 1.204 206 W CA -0.803 56.146 57.345 -0.660 0.000 1.184 206 W CB 1.402 30.705 29.460 -0.262 0.000 1.421 206 W HN 0.883 nan 8.180 nan 0.000 0.544 207 E N 1.905 121.777 120.200 -0.546 0.000 2.396 207 E HA 0.268 4.617 4.350 -0.001 0.000 0.280 207 E C -1.902 174.634 176.600 -0.107 0.000 1.065 207 E CA -0.577 55.559 56.400 -0.438 0.000 0.831 207 E CB 2.055 31.505 29.700 -0.418 0.000 1.272 207 E HN 0.571 nan 8.360 nan 0.000 0.443 208 D N 0.894 121.251 120.400 -0.071 0.000 2.374 208 D HA 0.431 5.070 4.640 -0.001 0.000 0.239 208 D C -0.759 175.522 176.300 -0.032 0.000 0.991 208 D CA -0.192 53.801 54.000 -0.011 0.000 0.960 208 D CB 0.915 41.730 40.800 0.026 0.000 1.284 208 D HN 0.464 nan 8.370 nan 0.000 0.512 209 N N 0.399 119.090 118.700 -0.015 0.000 2.758 209 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 209 N C -1.146 174.349 175.510 -0.025 0.000 1.076 209 N CA 0.487 53.522 53.050 -0.024 0.000 0.696 209 N CB -0.966 37.499 38.487 -0.038 0.000 0.979 209 N HN 0.395 nan 8.380 nan 0.000 0.550 210 L N 0.498 121.712 121.223 -0.015 0.000 2.334 210 L HA 0.332 4.672 4.340 -0.001 0.000 0.275 210 L C 0.941 177.750 176.870 -0.101 0.000 1.036 210 L CA -0.696 54.133 54.840 -0.019 0.000 0.807 210 L CB 1.276 43.362 42.059 0.046 0.000 1.231 210 L HN -0.036 nan 8.230 nan 0.000 0.438 211 Q N 1.464 121.112 119.800 -0.254 0.000 2.199 211 Q HA 0.327 4.666 4.340 -0.001 0.000 0.232 211 Q C 1.170 176.847 176.000 -0.539 0.000 0.969 211 Q CA -0.551 54.901 55.803 -0.585 0.000 0.925 211 Q CB 1.723 29.707 28.738 -1.256 0.000 1.198 211 Q HN 0.573 nan 8.270 nan 0.000 0.494 212 I N -0.329 119.871 120.570 -0.617 0.000 2.194 212 I HA -0.300 3.869 4.170 -0.001 0.000 0.246 212 I C 1.994 177.980 176.117 -0.217 0.000 1.093 212 I CA 1.819 62.866 61.300 -0.423 0.000 1.355 212 I CB -0.381 37.283 38.000 -0.559 0.000 1.046 212 I HN 0.715 nan 8.210 nan 0.000 0.413 213 W N 1.021 122.332 121.300 0.018 0.000 2.519 213 W HA -0.037 4.621 4.660 -0.003 0.000 0.266 213 W C 1.617 178.185 176.519 0.081 0.000 1.253 213 W CA 0.420 57.794 57.345 0.048 0.000 1.274 213 W CB -1.167 28.323 29.460 0.049 0.000 1.114 213 W HN 0.008 nan 8.180 nan 0.000 0.596 214 D N 0.955 121.422 120.400 0.112 0.000 2.144 214 D HA -0.116 4.523 4.640 -0.001 0.000 0.200 214 D C 1.990 178.382 176.300 0.153 0.000 0.978 214 D CA 1.864 55.968 54.000 0.174 0.000 0.833 214 D CB -0.292 40.565 40.800 0.094 0.000 0.961 214 D HN 0.375 nan 8.370 nan 0.000 0.470 215 M N -0.534 119.164 119.600 0.163 0.000 2.338 215 M HA 0.260 4.739 4.480 -0.001 0.000 0.276 215 M C 2.060 178.510 176.300 0.250 0.000 1.057 215 M CA -0.046 55.373 55.300 0.197 0.000 1.079 215 M CB 0.652 33.380 32.600 0.214 0.000 1.547 215 M HN -0.151 nan 8.290 nan 0.000 0.549 216 A N 1.480 124.477 122.820 0.296 0.000 1.873 216 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 216 A C 2.377 180.097 177.584 0.226 0.000 1.193 216 A CA 2.469 54.701 52.037 0.325 0.000 0.629 216 A CB -0.965 18.141 19.000 0.177 0.000 0.826 216 A HN 0.471 nan 8.150 nan 0.000 0.447 217 A N -0.866 122.064 122.820 0.183 0.000 1.898 217 A HA 0.166 4.485 4.320 -0.001 0.000 0.216 217 A C 2.427 180.086 177.584 0.125 0.000 1.181 217 A CA 1.899 54.029 52.037 0.156 0.000 0.620 217 A CB -1.362 17.732 19.000 0.157 0.000 0.819 217 A HN 0.797 nan 8.150 nan 0.000 0.442 218 G N -0.003 108.860 108.800 0.103 0.000 2.408 218 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 218 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 218 G C 1.505 176.442 174.900 0.062 0.000 1.150 218 G CA 1.073 46.206 45.100 0.054 0.000 0.776 218 G HN 0.476 nan 8.290 nan 0.000 0.542 219 I N 0.004 120.627 120.570 0.087 0.000 2.179 219 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 219 I C 2.575 178.722 176.117 0.051 0.000 1.088 219 I CA 0.660 61.997 61.300 0.062 0.000 1.357 219 I CB -0.234 37.790 38.000 0.041 0.000 1.051 219 I HN 0.172 nan 8.210 nan 0.000 0.409 220 L N 0.289 121.558 121.223 0.078 0.000 2.042 220 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 220 L C 2.478 179.384 176.870 0.060 0.000 1.076 220 L CA 1.894 56.776 54.840 0.069 0.000 0.749 220 L CB -0.396 41.722 42.059 0.097 0.000 0.893 220 L HN 0.158 nan 8.230 nan 0.000 0.432 221 M N -1.962 117.683 119.600 0.076 0.000 2.080 221 M HA -0.231 4.248 4.480 -0.001 0.000 0.260 221 M C 2.090 178.414 176.300 0.039 0.000 1.068 221 M CA 1.840 57.187 55.300 0.079 0.000 1.109 221 M CB -0.287 32.368 32.600 0.093 0.000 1.342 221 M HN 0.175 nan 8.290 nan 0.000 0.405 222 V N 0.142 120.068 119.914 0.020 0.000 2.343 222 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 222 V C 2.237 178.296 176.094 -0.059 0.000 1.051 222 V CA 1.884 64.182 62.300 -0.003 0.000 1.036 222 V CB -0.739 31.097 31.823 0.022 0.000 0.654 222 V HN 0.443 nan 8.190 nan 0.000 0.451 223 R N -0.274 120.184 120.500 -0.069 0.000 2.081 223 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 223 R C 2.274 178.495 176.300 -0.132 0.000 1.131 223 R CA 1.290 57.300 56.100 -0.150 0.000 0.960 223 R CB -0.277 29.961 30.300 -0.103 0.000 0.856 223 R HN 0.474 nan 8.270 nan 0.000 0.436 224 E N 0.355 120.525 120.200 -0.051 0.000 2.274 224 E HA -0.063 4.286 4.350 -0.001 0.000 0.194 224 E C 1.398 177.970 176.600 -0.046 0.000 0.996 224 E CA 0.823 57.207 56.400 -0.026 0.000 0.840 224 E CB 0.105 29.827 29.700 0.037 0.000 0.772 224 E HN 0.301 nan 8.360 nan 0.000 0.491 225 A N -0.071 122.720 122.820 -0.048 0.000 2.278 225 A HA 0.337 4.656 4.320 -0.001 0.000 0.212 225 A C 1.537 179.079 177.584 -0.071 0.000 1.213 225 A CA 0.856 52.864 52.037 -0.049 0.000 0.840 225 A CB -0.205 18.789 19.000 -0.011 0.000 0.866 225 A HN 0.232 nan 8.150 nan 0.000 0.489 226 G N -2.152 106.572 108.800 -0.126 0.000 2.157 226 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.239 226 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.239 226 G C 0.682 175.434 174.900 -0.246 0.000 0.982 226 G CA 0.289 45.294 45.100 -0.159 0.000 0.650 226 G HN 1.334 nan 8.290 nan 0.000 0.527 227 G N -1.074 107.566 108.800 -0.266 0.000 2.642 227 G HA2 0.766 4.725 3.960 -0.001 0.000 0.291 227 G HA3 0.766 4.725 3.960 -0.001 0.000 0.291 227 G C -0.774 173.777 174.900 -0.581 0.000 1.345 227 G CA -1.112 43.856 45.100 -0.220 0.000 1.043 227 G HN 0.376 nan 8.290 nan 0.000 0.528 228 F N -1.525 118.438 119.950 0.021 0.000 2.576 228 F HA 0.581 5.107 4.527 -0.002 0.000 0.313 228 F C -0.266 175.548 175.800 0.025 0.000 1.078 228 F CA -0.746 57.261 58.000 0.011 0.000 0.921 228 F CB 2.874 41.869 39.000 -0.009 0.000 1.232 228 F HN 0.230 nan 8.300 nan 0.000 0.459 229 V N 1.368 121.390 119.914 0.180 0.000 2.623 229 V HA 0.713 4.832 4.120 -0.001 0.000 0.304 229 V C -0.495 175.646 176.094 0.079 0.000 1.054 229 V CA -0.709 61.657 62.300 0.110 0.000 0.882 229 V CB 1.898 33.757 31.823 0.059 0.000 1.002 229 V HN 0.899 nan 8.190 nan 0.000 0.424 230 T N -0.264 114.326 114.554 0.061 0.000 2.887 230 T HA 0.686 5.035 4.350 -0.001 0.000 0.292 230 T C -0.578 174.124 174.700 0.004 0.000 1.087 230 T CA -0.836 61.276 62.100 0.021 0.000 1.009 230 T CB 1.986 70.865 68.868 0.018 0.000 1.203 230 T HN 0.701 nan 8.240 nan 0.000 0.518 231 D N 0.225 120.614 120.400 -0.019 0.000 2.393 231 D HA 0.205 4.844 4.640 -0.001 0.000 0.246 231 D C 1.073 177.372 176.300 -0.002 0.000 1.275 231 D CA -0.710 53.282 54.000 -0.014 0.000 0.979 231 D CB 0.576 41.361 40.800 -0.026 0.000 1.101 231 D HN 0.422 nan 8.370 nan 0.000 0.505 232 K N -0.599 119.803 120.400 0.004 0.000 2.362 232 K HA -0.107 4.212 4.320 -0.001 0.000 0.200 232 K C 0.912 177.496 176.600 -0.026 0.000 1.046 232 K CA 0.904 57.188 56.287 -0.004 0.000 0.952 232 K CB -0.077 32.431 32.500 0.014 0.000 0.753 232 K HN 0.438 nan 8.250 nan 0.000 0.466 233 E N -0.638 119.549 120.200 -0.022 0.000 2.479 233 E HA 0.071 4.420 4.350 -0.001 0.000 0.193 233 E C 0.803 177.384 176.600 -0.032 0.000 1.049 233 E CA 0.349 56.732 56.400 -0.029 0.000 0.870 233 E CB 0.526 30.212 29.700 -0.023 0.000 0.944 233 E HN 0.415 nan 8.360 nan 0.000 0.492 234 G N -0.438 108.345 108.800 -0.029 0.000 2.157 234 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.248 234 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.248 234 G C 0.631 175.517 174.900 -0.025 0.000 0.979 234 G CA -0.032 45.050 45.100 -0.030 0.000 0.650 234 G HN 0.546 nan 8.290 nan 0.000 0.529 235 G N -0.680 108.106 108.800 -0.022 0.000 2.583 235 G HA2 0.482 4.441 3.960 -0.001 0.000 0.280 235 G HA3 0.482 4.441 3.960 -0.001 0.000 0.280 235 G C 0.303 175.188 174.900 -0.025 0.000 1.376 235 G CA 0.213 45.300 45.100 -0.021 0.000 1.043 235 G HN 0.389 nan 8.290 nan 0.000 0.538 236 N N -0.651 118.031 118.700 -0.030 0.000 2.389 236 N HA 0.113 4.852 4.740 -0.001 0.000 0.260 236 N C -0.266 175.200 175.510 -0.073 0.000 1.191 236 N CA -0.283 52.737 53.050 -0.050 0.000 0.885 236 N CB 0.459 38.925 38.487 -0.034 0.000 1.162 236 N HN 0.272 nan 8.380 nan 0.000 0.512 237 D N 0.166 120.529 120.400 -0.061 0.000 3.072 237 D HA 0.221 4.860 4.640 -0.001 0.000 0.250 237 D C 1.342 177.596 176.300 -0.078 0.000 1.304 237 D CA -0.113 53.855 54.000 -0.053 0.000 0.861 237 D CB -0.164 40.623 40.800 -0.022 0.000 1.062 237 D HN 0.333 nan 8.370 nan 0.000 0.481 238 I N -0.250 120.214 120.570 -0.177 0.000 2.163 238 I HA -0.230 3.939 4.170 -0.001 0.000 0.240 238 I C 1.651 177.681 176.117 -0.146 0.000 1.081 238 I CA 0.828 61.997 61.300 -0.218 0.000 1.353 238 I CB -0.168 37.612 38.000 -0.366 0.000 1.054 238 I HN 0.093 nan 8.210 nan 0.000 0.407 239 F N 1.064 121.005 119.950 -0.015 0.000 2.186 239 F HA -0.170 4.355 4.527 -0.002 0.000 0.299 239 F C 2.997 178.770 175.800 -0.045 0.000 1.090 239 F CA 1.597 59.572 58.000 -0.040 0.000 1.307 239 F CB -1.493 37.482 39.000 -0.041 0.000 1.019 239 F HN -0.035 nan 8.300 nan 0.000 0.489 240 R N 0.847 121.428 120.500 0.135 0.000 2.062 240 R HA -0.088 4.251 4.340 -0.001 0.000 0.231 240 R C 2.082 178.402 176.300 0.035 0.000 1.136 240 R CA 1.804 57.944 56.100 0.066 0.000 0.948 240 R CB -1.472 28.855 30.300 0.046 0.000 0.845 240 R HN 0.312 nan 8.270 nan 0.000 0.430 241 K N -0.106 120.305 120.400 0.019 0.000 2.365 241 K HA -0.026 4.293 4.320 -0.001 0.000 0.199 241 K C 0.069 176.676 176.600 0.012 0.000 1.045 241 K CA 0.823 57.116 56.287 0.010 0.000 0.962 241 K CB 0.187 32.686 32.500 -0.001 0.000 0.759 241 K HN 0.469 nan 8.250 nan 0.000 0.469 242 K N 0.674 121.086 120.400 0.020 0.000 3.209 242 K HA -0.211 4.109 4.320 -0.001 0.000 0.289 242 K C -0.629 175.981 176.600 0.017 0.000 1.191 242 K CA 1.050 57.349 56.287 0.019 0.000 0.851 242 K CB -1.804 30.696 32.500 -0.001 0.000 1.242 242 K HN 0.452 nan 8.250 nan 0.000 0.480 243 N N 0.457 119.166 118.700 0.015 0.000 2.509 243 N HA 0.813 5.553 4.740 -0.001 0.000 0.280 243 N C -1.048 174.477 175.510 0.025 0.000 1.306 243 N CA -1.065 51.999 53.050 0.025 0.000 0.782 243 N CB 1.774 40.283 38.487 0.036 0.000 1.493 243 N HN 0.125 nan 8.380 nan 0.000 0.498 244 I N -0.597 120.000 120.570 0.044 0.000 2.785 244 I HA 0.477 4.646 4.170 -0.001 0.000 0.293 244 I C -1.867 174.303 176.117 0.087 0.000 1.446 244 I CA -0.776 60.562 61.300 0.063 0.000 1.028 244 I CB 1.464 39.531 38.000 0.111 0.000 1.349 244 I HN 0.602 nan 8.210 nan 0.000 0.438 245 I N 6.592 127.221 120.570 0.098 0.000 2.466 245 I HA 0.746 4.916 4.170 -0.001 0.000 0.289 245 I C -0.418 175.793 176.117 0.157 0.000 1.026 245 I CA -0.513 60.863 61.300 0.127 0.000 1.078 245 I CB 1.925 39.967 38.000 0.069 0.000 1.249 245 I HN 0.587 nan 8.210 nan 0.000 0.429 246 A N 4.284 127.238 122.820 0.222 0.000 2.393 246 A HA 1.014 5.333 4.320 -0.001 0.000 0.306 246 A C -0.316 177.397 177.584 0.214 0.000 1.050 246 A CA -0.414 51.755 52.037 0.220 0.000 0.724 246 A CB 1.829 20.984 19.000 0.257 0.000 1.248 246 A HN 0.965 nan 8.150 nan 0.000 0.424 247 G N 0.955 109.867 108.800 0.186 0.000 2.349 247 G HA2 0.485 4.444 3.960 -0.001 0.000 0.294 247 G HA3 0.485 4.444 3.960 -0.001 0.000 0.294 247 G C -0.905 174.110 174.900 0.192 0.000 1.380 247 G CA -0.316 44.889 45.100 0.175 0.000 0.811 247 G HN 1.424 nan 8.290 nan 0.000 0.519 248 N N -0.561 118.246 118.700 0.178 0.000 2.297 248 N HA 0.125 4.864 4.740 -0.001 0.000 0.232 248 N C 1.371 177.020 175.510 0.231 0.000 1.311 248 N CA 0.652 53.833 53.050 0.218 0.000 0.897 248 N CB 0.376 38.979 38.487 0.192 0.000 1.137 248 N HN 0.853 nan 8.380 nan 0.000 0.449 249 E N -0.915 119.412 120.200 0.213 0.000 2.085 249 E HA -0.315 4.034 4.350 -0.001 0.000 0.194 249 E C 1.039 177.510 176.600 -0.215 0.000 0.994 249 E CA 1.440 57.764 56.400 -0.126 0.000 0.801 249 E CB -0.597 28.865 29.700 -0.396 0.000 0.743 249 E HN 0.627 nan 8.360 nan 0.000 0.453 250 H N 0.629 119.711 119.070 0.019 0.000 2.326 250 H HA -0.028 4.527 4.556 -0.002 0.000 0.301 250 H C 2.299 177.629 175.328 0.003 0.000 1.081 250 H CA 1.182 57.228 56.048 -0.003 0.000 1.334 250 H CB 0.027 29.794 29.762 0.009 0.000 1.385 250 H HN 0.206 nan 8.280 nan 0.000 0.504 251 I N 0.912 121.579 120.570 0.161 0.000 2.353 251 I HA -0.156 4.013 4.170 -0.001 0.000 0.248 251 I C 2.631 178.788 176.117 0.066 0.000 1.119 251 I CA 0.730 62.092 61.300 0.103 0.000 1.417 251 I CB -0.826 37.243 38.000 0.114 0.000 1.078 251 I HN 0.169 nan 8.210 nan 0.000 0.421 252 R N 0.834 121.377 120.500 0.072 0.000 2.081 252 R HA -0.192 4.147 4.340 -0.001 0.000 0.235 252 R C 2.351 178.646 176.300 -0.008 0.000 1.131 252 R CA 1.522 57.653 56.100 0.053 0.000 0.960 252 R CB -0.363 29.991 30.300 0.091 0.000 0.856 252 R HN 0.215 nan 8.270 nan 0.000 0.436 253 I N 1.436 121.984 120.570 -0.038 0.000 2.252 253 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 253 I C 1.782 177.867 176.117 -0.053 0.000 1.102 253 I CA 1.628 62.891 61.300 -0.062 0.000 1.385 253 I CB 0.013 37.959 38.000 -0.089 0.000 1.064 253 I HN 0.073 nan 8.210 nan 0.000 0.414 254 K N -0.102 120.279 120.400 -0.031 0.000 2.097 254 K HA -0.112 4.207 4.320 -0.001 0.000 0.205 254 K C 2.102 178.655 176.600 -0.080 0.000 1.050 254 K CA 1.331 57.593 56.287 -0.042 0.000 0.938 254 K CB -0.255 32.236 32.500 -0.015 0.000 0.718 254 K HN 0.344 nan 8.250 nan 0.000 0.442 255 L N 1.051 122.226 121.223 -0.080 0.000 2.017 255 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 255 L C 2.667 179.417 176.870 -0.200 0.000 1.073 255 L CA 1.398 56.147 54.840 -0.153 0.000 0.745 255 L CB -0.380 41.617 42.059 -0.103 0.000 0.894 255 L HN 0.318 nan 8.230 nan 0.000 0.432 256 E N 0.237 120.357 120.200 -0.133 0.000 2.085 256 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 256 E C 2.342 178.859 176.600 -0.139 0.000 0.994 256 E CA 1.290 57.611 56.400 -0.132 0.000 0.801 256 E CB 0.103 29.751 29.700 -0.086 0.000 0.743 256 E HN 0.388 nan 8.360 nan 0.000 0.453 257 R N -0.116 120.313 120.500 -0.118 0.000 2.075 257 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 257 R C 2.460 178.679 176.300 -0.134 0.000 1.126 257 R CA 1.045 57.080 56.100 -0.108 0.000 0.963 257 R CB -0.347 29.903 30.300 -0.083 0.000 0.858 257 R HN 0.161 nan 8.270 nan 0.000 0.435 258 A N 1.527 124.248 122.820 -0.165 0.000 1.902 258 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 258 A C 2.210 179.640 177.584 -0.256 0.000 1.181 258 A CA 1.123 53.042 52.037 -0.197 0.000 0.623 258 A CB -0.549 18.322 19.000 -0.216 0.000 0.818 258 A HN 0.173 nan 8.150 nan 0.000 0.443 259 L N -0.978 120.047 121.223 -0.330 0.000 2.191 259 L HA -0.167 4.172 4.340 -0.001 0.000 0.212 259 L C 2.983 179.719 176.870 -0.223 0.000 1.103 259 L CA 1.560 56.176 54.840 -0.373 0.000 0.769 259 L CB -0.456 41.327 42.059 -0.460 0.000 0.908 259 L HN 0.526 nan 8.230 nan 0.000 0.438 260 K N 0.365 120.665 120.400 -0.167 0.000 2.379 260 K HA 0.071 4.390 4.320 -0.001 0.000 0.194 260 K C 0.949 177.492 176.600 -0.095 0.000 1.031 260 K CA 0.153 56.372 56.287 -0.113 0.000 1.037 260 K CB -0.222 32.222 32.500 -0.092 0.000 0.824 260 K HN 0.194 nan 8.250 nan 0.000 0.516 261 K N 0.212 120.548 120.400 -0.107 0.000 2.453 261 K HA 0.242 4.561 4.320 -0.001 0.000 0.280 261 K C 0.943 177.500 176.600 -0.073 0.000 1.045 261 K CA 0.797 57.033 56.287 -0.085 0.000 1.059 261 K CB 0.388 32.834 32.500 -0.090 0.000 0.901 261 K HN 0.533 nan 8.250 nan 0.000 0.475 262 G N 2.839 111.606 108.800 -0.055 0.000 2.225 262 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.254 262 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.254 262 G C 0.518 175.395 174.900 -0.038 0.000 0.988 262 G CA -0.217 44.857 45.100 -0.044 0.000 0.625 262 G HN 0.483 nan 8.290 nan 0.000 0.527 263 I N 0.000 120.544 120.570 -0.043 0.000 2.984 263 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 263 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 263 I CB 0.000 37.977 38.000 -0.037 0.000 1.214 263 I HN 0.000 nan 8.210 nan 0.000 0.494