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 2iuy_1_A DATA FIRST_RESID 13 DATA SEQUENCE PLKVALVNIP LRVPGSDAWI SVPPQGYGGI QWVVANLXDG LLELGHEVFL DATA SEQUENCE LGAPGSPAGR PGLTVVPAGE PEEIERWLRT ADVDVVHDHS GGVIGPAGLP DATA SEQUENCE PGTAFISSHH FTTRPVNPVG CTYSSRAQRA HCGGGDDAPV IPIPVDPARY DATA SEQUENCE RSAADQVAKE DFLLFXGRVS PHKGALEAAA FAHACGRRLV LAGPAWEPEY DATA SEQUENCE FDEITRRYGS TVEPIGEVGG ERRLDLLASA HAVLAXSQAV TGPWGGIWCE DATA SEQUENCE PGATVVSEAA VSGTPVVGTG NGCLAEIVPS VGEVVGYGTD FAPDEARRTL DATA SEQUENCE AGLPASDEVR RAAVRLWGHV TIAERYVEQY RRLLAGATWK 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.484 177.300 0.306 0.000 1.155 13 P CA 0.000 63.222 63.100 0.204 0.000 0.800 13 P CB 0.000 31.748 31.700 0.080 0.000 0.726 14 L N 1.870 123.417 121.223 0.539 0.000 2.357 14 L HA 0.526 4.866 4.340 0.000 0.000 0.273 14 L C 0.575 177.615 176.870 0.283 0.000 1.080 14 L CA -0.783 54.230 54.840 0.287 0.000 0.803 14 L CB 1.162 43.293 42.059 0.120 0.000 1.174 14 L HN 0.221 nan 8.230 nan 0.000 0.443 15 K N 2.551 123.085 120.400 0.222 0.000 2.263 15 K HA 0.468 4.788 4.320 0.000 0.000 0.272 15 K C -1.235 175.507 176.600 0.236 0.000 1.033 15 K CA -0.502 55.972 56.287 0.311 0.000 0.884 15 K CB 1.815 34.497 32.500 0.303 0.000 1.107 15 K HN 0.247 nan 8.250 nan 0.000 0.460 16 V N 2.249 122.339 119.914 0.295 0.000 2.409 16 V HA 0.346 4.467 4.120 0.000 0.000 0.291 16 V C -0.113 176.139 176.094 0.263 0.000 1.020 16 V CA -1.074 61.319 62.300 0.153 0.000 0.848 16 V CB 1.449 33.331 31.823 0.099 0.000 0.990 16 V HN 0.828 nan 8.190 nan 0.000 0.430 17 A N 6.504 129.441 122.820 0.195 0.000 2.279 17 A HA 0.722 5.042 4.320 0.000 0.000 0.306 17 A C -0.471 177.184 177.584 0.118 0.000 1.300 17 A CA -0.265 51.907 52.037 0.225 0.000 0.925 17 A CB 0.040 19.205 19.000 0.276 0.000 1.152 17 A HN 0.834 nan 8.150 nan 0.000 0.544 18 L N 3.824 125.093 121.223 0.077 0.000 2.272 18 L HA 0.382 4.723 4.340 0.000 0.000 0.289 18 L C -0.760 176.114 176.870 0.006 0.000 1.032 18 L CA -0.673 54.181 54.840 0.024 0.000 0.810 18 L CB 1.704 43.732 42.059 -0.051 0.000 1.205 18 L HN 0.438 nan 8.230 nan 0.000 0.422 19 V N 3.065 123.016 119.914 0.063 0.000 2.311 19 V HA 0.218 4.338 4.120 0.000 0.000 0.275 19 V C 0.240 176.373 176.094 0.065 0.000 1.022 19 V CA -0.778 61.550 62.300 0.046 0.000 0.830 19 V CB 1.200 33.076 31.823 0.088 0.000 1.012 19 V HN 0.693 nan 8.190 nan 0.000 0.452 20 N N 3.371 122.058 118.700 -0.023 0.000 2.444 20 N HA 0.198 4.938 4.740 0.000 0.000 0.255 20 N C -0.148 175.383 175.510 0.035 0.000 1.255 20 N CA -0.315 52.718 53.050 -0.028 0.000 0.933 20 N CB 0.969 39.397 38.487 -0.099 0.000 1.143 20 N HN 0.732 nan 8.380 nan 0.000 0.453 21 I N 2.811 123.431 120.570 0.083 0.000 2.494 21 I HA 0.192 4.362 4.170 0.000 0.000 0.289 21 I C -2.093 174.093 176.117 0.116 0.000 1.106 21 I CA -1.704 59.680 61.300 0.140 0.000 1.369 21 I CB 0.518 38.644 38.000 0.211 0.000 1.410 21 I HN 0.502 nan 8.210 nan 0.000 0.523 22 P HA 0.276 nan 4.420 nan 0.000 0.275 22 P C -1.196 176.356 177.300 0.420 0.000 1.276 22 P CA 0.154 63.331 63.100 0.128 0.000 0.782 22 P CB 0.381 32.018 31.700 -0.105 0.000 0.851 23 L N 3.600 125.132 121.223 0.516 0.000 2.455 23 L HA 0.486 4.826 4.340 0.000 0.000 0.264 23 L C 0.510 177.548 176.870 0.281 0.000 0.968 23 L CA -0.919 54.143 54.840 0.370 0.000 0.827 23 L CB 2.877 45.080 42.059 0.240 0.000 1.317 23 L HN 0.190 nan 8.230 nan 0.000 0.407 24 R N 0.836 121.330 120.500 -0.009 0.000 2.500 24 R HA 0.432 4.773 4.340 0.000 0.000 0.275 24 R C -0.661 175.613 176.300 -0.043 0.000 1.051 24 R CA -0.784 55.185 56.100 -0.219 0.000 1.088 24 R CB 1.601 31.637 30.300 -0.441 0.000 1.063 24 R HN 0.279 nan 8.270 nan 0.000 0.511 25 V N 4.766 124.650 119.914 -0.050 0.000 2.584 25 V HA -0.020 4.101 4.120 0.000 0.000 0.303 25 V C -1.928 174.176 176.094 0.017 0.000 1.035 25 V CA -0.705 61.606 62.300 0.018 0.000 1.172 25 V CB 0.295 32.118 31.823 -0.000 0.000 0.896 25 V HN 0.652 nan 8.190 nan 0.000 0.486 26 P HA 0.190 nan 4.420 nan 0.000 0.263 26 P C 0.886 178.167 177.300 -0.030 0.000 1.195 26 P CA 1.444 64.578 63.100 0.056 0.000 0.762 26 P CB 0.432 32.225 31.700 0.154 0.000 0.799 27 G N 1.540 110.298 108.800 -0.069 0.000 2.176 27 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 27 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 27 G C 0.307 175.161 174.900 -0.077 0.000 0.979 27 G CA 0.243 45.293 45.100 -0.083 0.000 0.641 27 G HN 0.792 nan 8.290 nan 0.000 0.530 28 S N -1.185 114.464 115.700 -0.086 0.000 2.632 28 S HA 0.615 5.085 4.470 0.000 0.000 0.289 28 S C 0.452 174.954 174.600 -0.163 0.000 1.115 28 S CA 0.143 58.282 58.200 -0.101 0.000 0.889 28 S CB 1.463 64.615 63.200 -0.080 0.000 1.116 28 S HN 0.019 nan 8.310 nan 0.000 0.486 29 D N 1.505 121.805 120.400 -0.166 0.000 2.323 29 D HA 0.225 4.865 4.640 0.000 0.000 0.209 29 D C 0.839 176.918 176.300 -0.369 0.000 0.973 29 D CA 0.437 54.289 54.000 -0.246 0.000 0.874 29 D CB -0.166 40.541 40.800 -0.156 0.000 0.930 29 D HN 0.600 nan 8.370 nan 0.000 0.521 30 A N 0.393 123.062 122.820 -0.252 0.000 2.425 30 A HA 0.246 4.566 4.320 0.000 0.000 0.242 30 A C -0.414 176.980 177.584 -0.318 0.000 1.077 30 A CA -0.178 51.737 52.037 -0.204 0.000 0.781 30 A CB 0.175 19.134 19.000 -0.069 0.000 1.020 30 A HN 0.086 nan 8.150 nan 0.000 0.494 31 W N 1.043 122.340 121.300 -0.005 0.000 2.316 31 W HA 0.494 5.154 4.660 0.000 0.000 0.321 31 W C 0.241 176.749 176.519 -0.019 0.000 1.203 31 W CA -0.414 56.926 57.345 -0.008 0.000 1.214 31 W CB 0.652 30.100 29.460 -0.020 0.000 1.169 31 W HN 0.437 nan 8.180 nan 0.000 0.561 32 I N 3.203 123.902 120.570 0.215 0.000 2.648 32 I HA -0.041 4.129 4.170 0.000 0.000 0.284 32 I C 1.048 177.198 176.117 0.055 0.000 1.153 32 I CA 0.224 61.581 61.300 0.096 0.000 1.426 32 I CB 0.355 38.400 38.000 0.075 0.000 1.381 32 I HN 0.444 nan 8.210 nan 0.000 0.571 33 S N 5.600 121.284 115.700 -0.027 0.000 2.707 33 S HA 0.603 5.073 4.470 0.000 0.000 0.276 33 S C -0.476 174.010 174.600 -0.191 0.000 1.179 33 S CA -0.796 57.352 58.200 -0.086 0.000 0.992 33 S CB 1.867 65.013 63.200 -0.089 0.000 1.030 33 S HN 0.331 nan 8.310 nan 0.000 0.554 34 V N 3.211 122.993 119.914 -0.220 0.000 2.407 34 V HA 0.474 4.594 4.120 0.000 0.000 0.291 34 V C -2.178 173.723 176.094 -0.322 0.000 1.018 34 V CA -1.780 60.333 62.300 -0.313 0.000 0.842 34 V CB 1.428 33.098 31.823 -0.255 0.000 0.996 34 V HN 0.873 nan 8.190 nan 0.000 0.426 35 P HA 0.336 nan 4.420 nan 0.000 0.274 35 P C -2.800 174.078 177.300 -0.704 0.000 1.237 35 P CA -1.754 60.818 63.100 -0.880 0.000 0.793 35 P CB 0.433 31.325 31.700 -1.347 0.000 0.977 36 P HA 0.182 nan 4.420 nan 0.000 0.276 36 P C 0.336 177.509 177.300 -0.211 0.000 1.244 36 P CA -0.123 62.742 63.100 -0.391 0.000 0.801 36 P CB 0.860 32.359 31.700 -0.335 0.000 1.006 37 Q N 0.879 120.629 119.800 -0.083 0.000 2.119 37 Q HA 0.086 4.426 4.340 0.000 0.000 0.201 37 Q C 1.546 177.587 176.000 0.069 0.000 0.972 37 Q CA 1.958 57.759 55.803 -0.002 0.000 0.847 37 Q CB -0.601 28.141 28.738 0.007 0.000 0.903 37 Q HN 0.695 nan 8.270 nan 0.000 0.433 38 G N -1.121 107.731 108.800 0.086 0.000 3.407 38 G HA2 0.253 4.213 3.960 0.000 0.000 0.187 38 G HA3 0.253 4.213 3.960 0.000 0.000 0.187 38 G C -1.368 173.651 174.900 0.197 0.000 1.262 38 G CA -0.564 44.629 45.100 0.154 0.000 0.808 38 G HN 0.173 nan 8.290 nan 0.000 0.687 39 Y N 1.023 121.377 120.300 0.090 0.000 2.359 39 Y HA 0.477 5.027 4.550 0.000 0.000 0.330 39 Y C 0.168 176.109 175.900 0.070 0.000 1.143 39 Y CA 0.169 58.313 58.100 0.072 0.000 1.318 39 Y CB 1.000 39.453 38.460 -0.013 0.000 1.234 39 Y HN 0.776 nan 8.280 nan 0.000 0.522 40 G N 3.870 112.214 108.800 -0.759 0.000 2.110 40 G HA2 0.270 4.230 3.960 0.000 0.000 0.218 40 G HA3 0.270 4.230 3.960 0.000 0.000 0.218 40 G C 0.359 175.042 174.900 -0.361 0.000 2.460 40 G CA -0.213 44.468 45.100 -0.700 0.000 0.838 40 G HN 1.142 nan 8.290 nan 0.000 0.534 41 G N 1.309 109.853 108.800 -0.427 0.000 2.459 41 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 41 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 41 G C 1.820 176.606 174.900 -0.191 0.000 1.183 41 G CA 1.361 46.345 45.100 -0.193 0.000 0.776 41 G HN 0.679 nan 8.290 nan 0.000 0.552 42 I N 0.487 120.891 120.570 -0.277 0.000 2.264 42 I HA -0.250 3.921 4.170 0.000 0.000 0.248 42 I C 3.007 178.952 176.117 -0.286 0.000 1.111 42 I CA 1.318 62.402 61.300 -0.361 0.000 1.382 42 I CB -0.194 37.644 38.000 -0.269 0.000 1.060 42 I HN 0.192 nan 8.210 nan 0.000 0.418 43 Q N -0.543 119.111 119.800 -0.243 0.000 2.119 43 Q HA -0.185 4.155 4.340 0.000 0.000 0.201 43 Q C 1.913 177.704 176.000 -0.349 0.000 0.972 43 Q CA 1.765 57.390 55.803 -0.297 0.000 0.847 43 Q CB -0.303 28.242 28.738 -0.321 0.000 0.903 43 Q HN 0.519 nan 8.270 nan 0.000 0.433 44 W N -0.386 120.803 121.300 -0.185 0.000 2.358 44 W HA -0.163 4.497 4.660 0.000 0.000 0.303 44 W C 2.020 178.454 176.519 -0.141 0.000 1.208 44 W CA 0.709 57.973 57.345 -0.135 0.000 1.274 44 W CB -0.247 29.153 29.460 -0.101 0.000 1.138 44 W HN -0.073 nan 8.180 nan 0.000 0.515 45 V N -0.100 119.816 119.914 0.005 0.000 2.287 45 V HA -0.342 3.778 4.120 0.000 0.000 0.248 45 V C 1.874 177.883 176.094 -0.143 0.000 1.053 45 V CA 1.813 64.067 62.300 -0.076 0.000 1.027 45 V CB -1.346 30.342 31.823 -0.224 0.000 0.646 45 V HN 0.059 nan 8.190 nan 0.000 0.447 46 V N 0.212 119.946 119.914 -0.300 0.000 2.343 46 V HA -0.233 3.887 4.120 0.000 0.000 0.247 46 V C 2.702 178.663 176.094 -0.222 0.000 1.051 46 V CA 1.860 63.911 62.300 -0.414 0.000 1.036 46 V CB -1.207 30.332 31.823 -0.474 0.000 0.654 46 V HN 0.558 nan 8.190 nan 0.000 0.451 47 A N 0.506 123.224 122.820 -0.169 0.000 1.883 47 A HA -0.247 4.073 4.320 0.000 0.000 0.217 47 A C 2.129 179.719 177.584 0.009 0.000 1.186 47 A CA 2.173 54.144 52.037 -0.109 0.000 0.624 47 A CB -0.647 18.242 19.000 -0.185 0.000 0.822 47 A HN 0.594 nan 8.150 nan 0.000 0.444 48 N N -0.473 118.281 118.700 0.090 0.000 2.171 48 N HA -0.039 4.701 4.740 0.000 0.000 0.184 48 N C 0.977 176.579 175.510 0.154 0.000 1.021 48 N CA 0.492 53.630 53.050 0.147 0.000 0.854 48 N CB -0.652 37.957 38.487 0.204 0.000 0.994 48 N HN 0.435 nan 8.380 nan 0.000 0.426 52 G N 1.739 110.759 108.800 0.366 0.000 2.459 52 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 52 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 52 G C 1.660 176.649 174.900 0.148 0.000 1.183 52 G CA 1.081 46.302 45.100 0.201 0.000 0.776 52 G HN 0.254 nan 8.290 nan 0.000 0.552 53 L N -0.105 121.228 121.223 0.184 0.000 2.017 53 L HA -0.036 4.304 4.340 0.000 0.000 0.208 53 L C 2.967 179.965 176.870 0.213 0.000 1.073 53 L CA 0.649 55.633 54.840 0.240 0.000 0.745 53 L CB -0.432 41.769 42.059 0.237 0.000 0.894 53 L HN 0.189 nan 8.230 nan 0.000 0.432 54 L N -0.555 120.751 121.223 0.137 0.000 2.046 54 L HA -0.231 4.109 4.340 0.000 0.000 0.208 54 L C 2.534 179.439 176.870 0.059 0.000 1.077 54 L CA 1.301 56.189 54.840 0.081 0.000 0.747 54 L CB -0.439 41.651 42.059 0.052 0.000 0.896 54 L HN 0.298 nan 8.230 nan 0.000 0.432 55 E N 0.303 120.552 120.200 0.082 0.000 2.150 55 E HA -0.177 4.173 4.350 0.000 0.000 0.193 55 E C 2.199 178.807 176.600 0.013 0.000 0.985 55 E CA 0.706 57.139 56.400 0.055 0.000 0.814 55 E CB 0.028 29.774 29.700 0.075 0.000 0.752 55 E HN 0.442 nan 8.360 nan 0.000 0.466 56 L N -1.033 120.206 121.223 0.027 0.000 2.551 56 L HA 0.064 4.405 4.340 0.000 0.000 0.228 56 L C 1.511 178.264 176.870 -0.196 0.000 1.153 56 L CA 0.636 55.466 54.840 -0.017 0.000 0.851 56 L CB 0.121 42.257 42.059 0.128 0.000 0.959 56 L HN 0.399 nan 8.230 nan 0.000 0.451 57 G N -1.706 106.990 108.800 -0.172 0.000 2.179 57 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 57 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 57 G C 0.187 174.919 174.900 -0.279 0.000 0.990 57 G CA -0.506 44.460 45.100 -0.223 0.000 0.646 57 G HN 0.354 nan 8.290 nan 0.000 0.517 58 H N 0.654 119.767 119.070 0.071 0.000 2.551 58 H HA 0.478 5.035 4.556 0.000 0.000 0.358 58 H C 0.172 175.541 175.328 0.068 0.000 1.151 58 H CA 0.073 56.178 56.048 0.094 0.000 1.374 58 H CB 1.161 31.009 29.762 0.143 0.000 1.473 58 H HN 0.427 nan 8.280 nan 0.000 0.574 59 E N 1.329 121.655 120.200 0.209 0.000 2.227 59 E HA 0.337 4.687 4.350 0.000 0.000 0.282 59 E C -1.100 175.532 176.600 0.053 0.000 1.015 59 E CA -0.649 55.796 56.400 0.074 0.000 0.823 59 E CB 0.994 30.761 29.700 0.112 0.000 1.081 59 E HN 0.200 nan 8.360 nan 0.000 0.396 60 V N 5.483 125.311 119.914 -0.143 0.000 2.448 60 V HA 0.345 4.465 4.120 0.000 0.000 0.295 60 V C -0.887 174.993 176.094 -0.358 0.000 1.025 60 V CA -0.639 61.606 62.300 -0.091 0.000 0.859 60 V CB 0.972 32.777 31.823 -0.030 0.000 0.988 60 V HN 0.554 nan 8.190 nan 0.000 0.431 61 F N 5.324 125.281 119.950 0.012 0.000 2.361 61 F HA 0.568 5.095 4.527 0.000 0.000 0.364 61 F C -0.152 175.556 175.800 -0.152 0.000 1.117 61 F CA -0.590 57.370 58.000 -0.067 0.000 1.071 61 F CB 1.600 40.620 39.000 0.034 0.000 1.188 61 F HN 0.330 nan 8.300 nan 0.000 0.464 62 L N 5.573 126.734 121.223 -0.105 0.000 2.275 62 L HA 0.669 5.009 4.340 0.000 0.000 0.288 62 L C -1.305 175.433 176.870 -0.220 0.000 1.046 62 L CA -0.213 54.542 54.840 -0.142 0.000 0.805 62 L CB 0.638 42.607 42.059 -0.150 0.000 1.193 62 L HN 0.540 nan 8.230 nan 0.000 0.426 63 L N 4.505 125.604 121.223 -0.206 0.000 2.341 63 L HA 0.711 5.051 4.340 0.000 0.000 0.267 63 L C 0.974 177.719 176.870 -0.207 0.000 1.009 63 L CA -0.263 54.422 54.840 -0.257 0.000 0.819 63 L CB 1.986 43.915 42.059 -0.216 0.000 1.323 63 L HN 0.776 nan 8.230 nan 0.000 0.425 64 G N 1.727 110.364 108.800 -0.271 0.000 2.147 64 G HA2 -0.078 3.882 3.960 0.000 0.000 0.244 64 G HA3 -0.078 3.882 3.960 0.000 0.000 0.244 64 G C 0.141 174.885 174.900 -0.260 0.000 1.005 64 G CA 0.264 45.184 45.100 -0.299 0.000 0.713 64 G HN 1.066 nan 8.290 nan 0.000 0.515 65 A N -0.272 122.402 122.820 -0.243 0.000 3.448 65 A HA 0.701 5.021 4.320 0.000 0.000 0.232 65 A C -2.200 175.312 177.584 -0.121 0.000 1.018 65 A CA -0.269 51.684 52.037 -0.140 0.000 0.996 65 A CB 1.248 20.172 19.000 -0.127 0.000 1.283 65 A HN 0.239 nan 8.150 nan 0.000 0.586 66 P HA 0.363 nan 4.420 nan 0.000 0.272 66 P C 1.135 178.434 177.300 -0.001 0.000 1.223 66 P CA 1.833 64.881 63.100 -0.086 0.000 0.784 66 P CB 0.975 32.616 31.700 -0.097 0.000 0.923 67 G N 0.898 109.689 108.800 -0.014 0.000 2.184 67 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 67 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 67 G C 0.386 175.270 174.900 -0.026 0.000 0.975 67 G CA 0.253 45.353 45.100 -0.001 0.000 0.642 67 G HN 0.626 nan 8.290 nan 0.000 0.536 68 S N 1.906 117.574 115.700 -0.053 0.000 2.579 68 S HA 0.449 4.919 4.470 0.000 0.000 0.275 68 S C -1.693 172.860 174.600 -0.078 0.000 1.345 68 S CA -0.430 57.720 58.200 -0.083 0.000 1.031 68 S CB 0.894 64.025 63.200 -0.114 0.000 0.892 68 S HN 0.308 nan 8.310 nan 0.000 0.529 69 P HA 0.187 nan 4.420 nan 0.000 0.265 69 P C -0.458 176.797 177.300 -0.074 0.000 1.193 69 P CA -0.011 63.047 63.100 -0.070 0.000 0.765 69 P CB 0.480 32.137 31.700 -0.072 0.000 0.823 70 A N 2.658 125.441 122.820 -0.062 0.000 2.508 70 A HA 0.342 4.663 4.320 0.000 0.000 0.250 70 A C 1.967 179.516 177.584 -0.059 0.000 1.208 70 A CA 0.682 52.678 52.037 -0.067 0.000 0.960 70 A CB -0.580 18.383 19.000 -0.061 0.000 1.099 70 A HN 0.562 nan 8.150 nan 0.000 0.542 71 G N 0.296 109.066 108.800 -0.049 0.000 2.459 71 G HA2 -0.167 3.793 3.960 0.000 0.000 0.217 71 G HA3 -0.167 3.793 3.960 0.000 0.000 0.217 71 G C 0.976 175.852 174.900 -0.040 0.000 1.183 71 G CA 0.081 45.157 45.100 -0.039 0.000 0.776 71 G HN 0.381 nan 8.290 nan 0.000 0.552 72 R N 1.442 121.916 120.500 -0.043 0.000 2.478 72 R HA -0.018 4.322 4.340 0.000 0.000 0.281 72 R C -2.275 173.997 176.300 -0.046 0.000 0.939 72 R CA -0.395 55.682 56.100 -0.038 0.000 1.120 72 R CB -0.040 30.236 30.300 -0.039 0.000 0.885 72 R HN 0.179 nan 8.270 nan 0.000 0.415 73 P HA 0.132 nan 4.420 nan 0.000 0.275 73 P C 0.555 177.826 177.300 -0.048 0.000 1.228 73 P CA 0.260 63.338 63.100 -0.038 0.000 0.786 73 P CB 0.848 32.535 31.700 -0.023 0.000 0.927 74 G N 0.895 109.654 108.800 -0.068 0.000 2.217 74 G HA2 -0.232 3.728 3.960 0.000 0.000 0.246 74 G HA3 -0.232 3.728 3.960 0.000 0.000 0.246 74 G C -0.346 174.451 174.900 -0.173 0.000 0.990 74 G CA -0.012 45.033 45.100 -0.092 0.000 0.627 74 G HN 0.603 nan 8.290 nan 0.000 0.522 75 L N 2.329 123.455 121.223 -0.161 0.000 2.282 75 L HA 0.805 5.146 4.340 0.000 0.000 0.288 75 L C -0.185 176.542 176.870 -0.239 0.000 1.033 75 L CA -0.189 54.529 54.840 -0.203 0.000 0.807 75 L CB 1.856 43.837 42.059 -0.129 0.000 1.209 75 L HN 0.061 nan 8.230 nan 0.000 0.423 76 T N 4.718 119.062 114.554 -0.350 0.000 2.809 76 T HA 0.427 4.777 4.350 0.000 0.000 0.284 76 T C -0.597 173.994 174.700 -0.181 0.000 0.992 76 T CA -0.385 61.566 62.100 -0.248 0.000 0.957 76 T CB 1.276 69.976 68.868 -0.280 0.000 0.942 76 T HN 0.320 nan 8.240 nan 0.000 0.439 77 V N 4.735 124.570 119.914 -0.132 0.000 2.372 77 V HA 0.180 4.300 4.120 0.000 0.000 0.261 77 V C 0.497 176.501 176.094 -0.151 0.000 1.055 77 V CA -0.650 61.566 62.300 -0.140 0.000 0.930 77 V CB 0.575 32.328 31.823 -0.116 0.000 1.031 77 V HN 0.681 nan 8.190 nan 0.000 0.479 78 V N 8.832 128.601 119.914 -0.243 0.000 2.508 78 V HA 0.180 4.300 4.120 0.000 0.000 0.281 78 V C -1.257 174.665 176.094 -0.287 0.000 1.041 78 V CA -1.156 60.929 62.300 -0.358 0.000 1.016 78 V CB 1.348 32.675 31.823 -0.828 0.000 0.984 78 V HN 0.778 nan 8.190 nan 0.000 0.478 79 P HA 0.226 nan 4.420 nan 0.000 0.232 79 P C -0.428 176.774 177.300 -0.163 0.000 1.738 79 P CA 0.215 63.234 63.100 -0.135 0.000 0.948 79 P CB 0.174 31.842 31.700 -0.054 0.000 1.943 80 A N 0.251 122.914 122.820 -0.261 0.000 2.375 80 A HA 0.632 4.952 4.320 0.000 0.000 0.291 80 A C 1.035 178.360 177.584 -0.432 0.000 1.160 80 A CA -0.360 51.514 52.037 -0.271 0.000 0.747 80 A CB 1.288 20.149 19.000 -0.232 0.000 1.170 80 A HN 0.278 nan 8.150 nan 0.000 0.458 81 G N 1.325 109.764 108.800 -0.603 0.000 2.729 81 G HA2 0.221 4.181 3.960 0.000 0.000 0.211 81 G HA3 0.221 4.181 3.960 0.000 0.000 0.211 81 G C 0.434 174.648 174.900 -1.144 0.000 1.182 81 G CA 0.372 44.656 45.100 -1.360 0.000 0.851 81 G HN 0.804 nan 8.290 nan 0.000 0.607 82 E N 1.284 121.155 120.200 -0.549 0.000 2.374 82 E HA 0.215 4.565 4.350 0.000 0.000 0.260 82 E C -1.982 174.550 176.600 -0.114 0.000 1.101 82 E CA -1.729 54.559 56.400 -0.188 0.000 0.907 82 E CB 1.364 31.157 29.700 0.156 0.000 1.014 82 E HN -0.066 nan 8.360 nan 0.000 0.427 83 P HA -0.266 nan 4.420 nan 0.000 0.216 83 P C 0.837 178.144 177.300 0.012 0.000 1.157 83 P CA 2.021 65.123 63.100 0.003 0.000 0.880 83 P CB 0.070 31.795 31.700 0.042 0.000 0.791 84 E N -0.156 120.059 120.200 0.024 0.000 2.106 84 E HA -0.185 4.165 4.350 0.000 0.000 0.192 84 E C 1.916 178.535 176.600 0.031 0.000 0.984 84 E CA 1.055 57.473 56.400 0.030 0.000 0.806 84 E CB -0.860 28.863 29.700 0.037 0.000 0.750 84 E HN 0.347 nan 8.360 nan 0.000 0.458 85 E N 0.773 120.984 120.200 0.018 0.000 2.106 85 E HA -0.114 4.236 4.350 0.000 0.000 0.192 85 E C 2.073 178.702 176.600 0.049 0.000 0.984 85 E CA 0.933 57.348 56.400 0.024 0.000 0.806 85 E CB -0.089 29.599 29.700 -0.021 0.000 0.750 85 E HN 0.303 nan 8.360 nan 0.000 0.458 86 I N 1.296 121.869 120.570 0.005 0.000 2.252 86 I HA -0.260 3.910 4.170 0.000 0.000 0.245 86 I C 2.117 178.308 176.117 0.124 0.000 1.102 86 I CA 1.226 62.550 61.300 0.040 0.000 1.385 86 I CB -0.290 37.698 38.000 -0.020 0.000 1.064 86 I HN 0.098 nan 8.210 nan 0.000 0.414 87 E N 0.639 120.886 120.200 0.077 0.000 2.077 87 E HA -0.267 4.083 4.350 0.000 0.000 0.193 87 E C 2.242 178.883 176.600 0.067 0.000 0.989 87 E CA 0.992 57.432 56.400 0.066 0.000 0.800 87 E CB -0.261 29.458 29.700 0.031 0.000 0.746 87 E HN 0.397 nan 8.360 nan 0.000 0.452 88 R N 0.313 120.857 120.500 0.074 0.000 2.081 88 R HA -0.188 4.152 4.340 0.000 0.000 0.235 88 R C 2.023 178.366 176.300 0.072 0.000 1.131 88 R CA 1.659 57.794 56.100 0.058 0.000 0.960 88 R CB -0.304 30.033 30.300 0.061 0.000 0.856 88 R HN 0.275 nan 8.270 nan 0.000 0.436 89 W N 0.942 122.220 121.300 -0.036 0.000 2.355 89 W HA -0.130 4.531 4.660 0.000 0.000 0.309 89 W C 1.616 178.102 176.519 -0.055 0.000 1.206 89 W CA 1.383 58.702 57.345 -0.043 0.000 1.284 89 W CB -0.249 29.186 29.460 -0.041 0.000 1.145 89 W HN 0.050 nan 8.180 nan 0.000 0.502 90 L N 0.318 121.657 121.223 0.194 0.000 2.131 90 L HA -0.209 4.131 4.340 0.000 0.000 0.210 90 L C 2.668 179.464 176.870 -0.123 0.000 1.092 90 L CA 1.597 56.465 54.840 0.046 0.000 0.759 90 L CB -0.890 41.263 42.059 0.157 0.000 0.903 90 L HN 0.003 nan 8.230 nan 0.000 0.435 91 R N 0.050 120.490 120.500 -0.100 0.000 2.120 91 R HA -0.155 4.186 4.340 0.000 0.000 0.234 91 R C 1.944 178.138 176.300 -0.177 0.000 1.123 91 R CA 1.882 57.913 56.100 -0.114 0.000 0.975 91 R CB -0.032 30.222 30.300 -0.076 0.000 0.866 91 R HN 0.472 nan 8.270 nan 0.000 0.446 92 T N -3.403 110.989 114.554 -0.270 0.000 3.044 92 T HA 0.412 4.762 4.350 0.000 0.000 0.260 92 T C 0.351 174.788 174.700 -0.438 0.000 1.019 92 T CA -0.013 61.909 62.100 -0.298 0.000 0.921 92 T CB 0.625 69.338 68.868 -0.258 0.000 1.053 92 T HN 0.208 nan 8.240 nan 0.000 0.533 93 A N 1.726 124.171 122.820 -0.626 0.000 2.477 93 A HA 0.404 4.724 4.320 0.000 0.000 0.246 93 A C 0.213 177.507 177.584 -0.483 0.000 1.078 93 A CA -0.339 51.190 52.037 -0.847 0.000 0.770 93 A CB -0.053 18.193 19.000 -1.256 0.000 1.011 93 A HN 0.310 nan 8.150 nan 0.000 0.494 94 D N 2.158 122.299 120.400 -0.432 0.000 2.558 94 D HA 0.352 4.992 4.640 0.000 0.000 0.221 94 D C -0.117 176.026 176.300 -0.260 0.000 1.143 94 D CA 0.101 53.939 54.000 -0.271 0.000 1.010 94 D CB -0.249 40.437 40.800 -0.191 0.000 1.068 94 D HN 0.418 nan 8.370 nan 0.000 0.511 95 V N -0.497 119.285 119.914 -0.221 0.000 2.960 95 V HA 0.520 4.640 4.120 0.000 0.000 0.315 95 V C 0.738 176.797 176.094 -0.057 0.000 1.087 95 V CA -0.714 61.511 62.300 -0.125 0.000 0.982 95 V CB 2.230 33.998 31.823 -0.093 0.000 1.039 95 V HN 0.007 nan 8.190 nan 0.000 0.437 96 D N 0.646 121.038 120.400 -0.013 0.000 2.249 96 D HA 0.152 4.792 4.640 0.000 0.000 0.205 96 D C 0.225 176.492 176.300 -0.054 0.000 0.962 96 D CA 1.286 55.276 54.000 -0.017 0.000 0.860 96 D CB 1.154 41.964 40.800 0.017 0.000 0.955 96 D HN 0.402 nan 8.370 nan 0.000 0.505 97 V N 1.254 121.113 119.914 -0.092 0.000 2.777 97 V HA 0.205 4.325 4.120 0.000 0.000 0.306 97 V C -0.427 175.586 176.094 -0.136 0.000 1.112 97 V CA -0.834 61.345 62.300 -0.202 0.000 0.917 97 V CB 2.975 34.478 31.823 -0.534 0.000 1.018 97 V HN -0.284 nan 8.190 nan 0.000 0.426 98 V N 3.876 123.733 119.914 -0.095 0.000 2.347 98 V HA 0.403 4.523 4.120 0.000 0.000 0.280 98 V C -0.252 175.719 176.094 -0.205 0.000 1.021 98 V CA -0.425 61.859 62.300 -0.027 0.000 0.847 98 V CB 1.191 33.116 31.823 0.170 0.000 0.990 98 V HN 0.940 nan 8.190 nan 0.000 0.444 99 H N 3.474 122.383 119.070 -0.267 0.000 2.673 99 H HA 0.357 4.913 4.556 0.000 0.000 0.293 99 H C -0.822 174.375 175.328 -0.218 0.000 1.065 99 H CA -0.827 55.026 56.048 -0.324 0.000 1.236 99 H CB 0.898 30.526 29.762 -0.223 0.000 1.389 99 H HN 0.709 nan 8.280 nan 0.000 0.481 100 D N 2.774 123.086 120.400 -0.147 0.000 2.312 100 D HA 0.035 4.675 4.640 0.000 0.000 0.252 100 D C 0.413 176.620 176.300 -0.156 0.000 1.150 100 D CA 0.088 54.049 54.000 -0.065 0.000 0.870 100 D CB 0.694 41.499 40.800 0.008 0.000 1.153 100 D HN 0.708 nan 8.370 nan 0.000 0.457 101 H N 1.485 120.580 119.070 0.041 0.000 2.755 101 H HA 0.063 4.619 4.556 0.000 0.000 0.273 101 H C 1.344 176.815 175.328 0.238 0.000 1.055 101 H CA 0.267 56.394 56.048 0.132 0.000 1.191 101 H CB 0.610 30.433 29.762 0.103 0.000 1.536 101 H HN 0.416 nan 8.280 nan 0.000 0.529 102 S N -0.219 115.654 115.700 0.288 0.000 2.562 102 S HA 0.088 4.558 4.470 0.000 0.000 0.221 102 S C 1.740 176.552 174.600 0.353 0.000 0.975 102 S CA 0.550 58.925 58.200 0.293 0.000 0.918 102 S CB -0.005 63.312 63.200 0.195 0.000 0.772 102 S HN 0.503 nan 8.310 nan 0.000 0.531 103 G N 0.571 109.604 108.800 0.389 0.000 2.160 103 G HA2 0.130 4.090 3.960 0.000 0.000 0.244 103 G HA3 0.130 4.090 3.960 0.000 0.000 0.244 103 G C 0.942 175.963 174.900 0.202 0.000 1.022 103 G CA 0.176 45.491 45.100 0.359 0.000 0.741 103 G HN 1.884 nan 8.290 nan 0.000 0.508 104 G N -2.702 106.219 108.800 0.202 0.000 2.130 104 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 104 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 104 G C 1.170 176.135 174.900 0.108 0.000 0.999 104 G CA 0.763 45.958 45.100 0.159 0.000 0.686 104 G HN 1.410 nan 8.290 nan 0.000 0.515 105 V N -0.250 119.733 119.914 0.115 0.000 2.568 105 V HA 0.011 4.131 4.120 0.000 0.000 0.253 105 V C 1.628 177.767 176.094 0.075 0.000 1.072 105 V CA 2.422 64.774 62.300 0.087 0.000 1.084 105 V CB -0.541 31.338 31.823 0.095 0.000 0.676 105 V HN 0.828 nan 8.190 nan 0.000 0.469 106 I N -2.981 117.653 120.570 0.107 0.000 3.170 106 I HA 0.919 5.089 4.170 0.000 0.000 0.312 106 I C 0.012 176.152 176.117 0.039 0.000 1.085 106 I CA -0.552 60.796 61.300 0.080 0.000 0.999 106 I CB 1.613 39.683 38.000 0.116 0.000 1.233 106 I HN -0.082 nan 8.210 nan 0.000 0.467 107 G N 0.196 108.905 108.800 -0.151 0.000 2.727 107 G HA2 0.631 4.591 3.960 0.000 0.000 0.289 107 G HA3 0.631 4.591 3.960 0.000 0.000 0.289 107 G C -2.554 171.827 174.900 -0.866 0.000 1.418 107 G CA -0.991 43.797 45.100 -0.519 0.000 0.818 107 G HN 0.495 nan 8.290 nan 0.000 0.486 108 P HA 0.099 nan 4.420 nan 0.000 0.226 108 P C 0.936 178.032 177.300 -0.341 0.000 1.153 108 P CA 0.869 63.503 63.100 -0.777 0.000 0.777 108 P CB 0.174 31.506 31.700 -0.614 0.000 0.794 109 A N 0.185 122.842 122.820 -0.272 0.000 2.488 109 A HA 0.457 4.777 4.320 0.000 0.000 0.249 109 A C 1.511 179.021 177.584 -0.124 0.000 1.083 109 A CA 0.622 52.562 52.037 -0.161 0.000 0.768 109 A CB -0.942 17.980 19.000 -0.129 0.000 1.017 109 A HN 0.352 nan 8.150 nan 0.000 0.496 110 G N 1.277 110.019 108.800 -0.096 0.000 2.213 110 G HA2 -0.192 3.768 3.960 0.000 0.000 0.236 110 G HA3 -0.192 3.768 3.960 0.000 0.000 0.236 110 G C 0.228 175.084 174.900 -0.073 0.000 0.991 110 G CA 0.139 45.194 45.100 -0.076 0.000 0.629 110 G HN 0.780 nan 8.290 nan 0.000 0.517 111 L N 1.825 123.002 121.223 -0.077 0.000 2.461 111 L HA 0.348 4.688 4.340 0.000 0.000 0.272 111 L C -1.434 175.396 176.870 -0.067 0.000 1.197 111 L CA -1.622 53.180 54.840 -0.063 0.000 0.836 111 L CB 0.150 42.187 42.059 -0.036 0.000 1.105 111 L HN -0.011 nan 8.230 nan 0.000 0.477 112 P HA 0.162 nan 4.420 nan 0.000 0.272 112 P C -2.479 174.785 177.300 -0.059 0.000 1.223 112 P CA -1.091 61.963 63.100 -0.077 0.000 0.784 112 P CB -0.176 31.464 31.700 -0.099 0.000 0.923 113 P HA 0.092 nan 4.420 nan 0.000 0.265 113 P C 0.988 178.266 177.300 -0.036 0.000 1.193 113 P CA 1.002 64.078 63.100 -0.041 0.000 0.765 113 P CB 0.120 31.798 31.700 -0.037 0.000 0.823 114 G N 1.502 110.286 108.800 -0.027 0.000 2.234 114 G HA2 -0.197 3.763 3.960 0.000 0.000 0.235 114 G HA3 -0.197 3.763 3.960 0.000 0.000 0.235 114 G C 0.192 175.081 174.900 -0.019 0.000 0.997 114 G CA -0.037 45.051 45.100 -0.020 0.000 0.623 114 G HN 0.618 nan 8.290 nan 0.000 0.514 115 T N 2.165 116.704 114.554 -0.024 0.000 2.761 115 T HA 0.634 4.984 4.350 0.000 0.000 0.296 115 T C 0.631 175.333 174.700 0.004 0.000 0.934 115 T CA 0.555 62.645 62.100 -0.018 0.000 1.091 115 T CB 1.534 70.387 68.868 -0.024 0.000 0.896 115 T HN 1.248 nan 8.240 nan 0.000 0.515 116 A N 3.436 126.253 122.820 -0.005 0.000 2.371 116 A HA 0.644 4.964 4.320 0.000 0.000 0.257 116 A C -0.588 177.017 177.584 0.034 0.000 1.089 116 A CA -0.482 51.556 52.037 0.001 0.000 0.794 116 A CB 0.102 19.087 19.000 -0.024 0.000 1.029 116 A HN 0.790 nan 8.150 nan 0.000 0.488 117 F N 2.294 122.175 119.950 -0.115 0.000 2.467 117 F HA 0.708 5.235 4.527 0.000 0.000 0.336 117 F C -0.599 175.116 175.800 -0.141 0.000 1.123 117 F CA -0.861 57.070 58.000 -0.114 0.000 0.964 117 F CB 1.051 39.990 39.000 -0.101 0.000 1.136 117 F HN 0.533 nan 8.300 nan 0.000 0.447 118 I N 3.969 124.061 120.570 -0.797 0.000 2.865 118 I HA 0.566 4.736 4.170 0.000 0.000 0.302 118 I C -1.224 174.470 176.117 -0.706 0.000 1.140 118 I CA -0.237 60.722 61.300 -0.569 0.000 1.021 118 I CB 2.145 39.965 38.000 -0.300 0.000 1.233 118 I HN 0.550 nan 8.210 nan 0.000 0.427 119 S N 2.997 118.470 115.700 -0.377 0.000 2.542 119 S HA 0.514 4.984 4.470 0.000 0.000 0.293 119 S C -0.981 173.533 174.600 -0.143 0.000 1.089 119 S CA -0.600 57.452 58.200 -0.247 0.000 0.961 119 S CB 1.929 65.044 63.200 -0.142 0.000 1.062 119 S HN 0.560 nan 8.310 nan 0.000 0.483 120 S N 1.851 117.407 115.700 -0.241 0.000 2.438 120 S HA 0.296 4.766 4.470 0.000 0.000 0.316 120 S C -0.720 173.570 174.600 -0.516 0.000 1.084 120 S CA -0.502 57.516 58.200 -0.304 0.000 1.107 120 S CB 0.165 63.164 63.200 -0.335 0.000 0.981 120 S HN 0.663 nan 8.310 nan 0.000 0.466 121 H N 2.857 121.634 119.070 -0.489 0.000 2.878 121 H HA 0.213 4.769 4.556 0.000 0.000 0.290 121 H C 0.524 175.628 175.328 -0.373 0.000 1.065 121 H CA 0.090 55.934 56.048 -0.341 0.000 1.477 121 H CB 0.190 29.807 29.762 -0.243 0.000 1.484 121 H HN 0.602 nan 8.280 nan 0.000 0.504 122 H N 5.919 124.732 119.070 -0.429 0.000 2.486 122 H HA 0.126 4.682 4.556 0.000 0.000 0.284 122 H C -0.583 174.165 175.328 -0.967 0.000 1.103 122 H CA -0.002 55.685 56.048 -0.602 0.000 1.089 122 H CB -0.142 29.267 29.762 -0.587 0.000 1.603 122 H HN 0.366 nan 8.280 nan 0.000 0.557 123 F N -0.665 118.938 119.950 -0.578 0.000 2.577 123 F HA 0.183 4.710 4.527 0.000 0.000 0.318 123 F C 1.713 177.372 175.800 -0.234 0.000 1.065 123 F CA -0.767 57.024 58.000 -0.349 0.000 0.929 123 F CB 1.722 40.587 39.000 -0.225 0.000 1.237 123 F HN -0.241 nan 8.300 nan 0.000 0.468 124 T N -0.283 114.208 114.554 -0.104 0.000 3.035 124 T HA -0.034 4.316 4.350 0.000 0.000 0.268 124 T C 0.813 175.637 174.700 0.207 0.000 1.109 124 T CA 1.232 63.223 62.100 -0.182 0.000 1.119 124 T CB -0.455 67.945 68.868 -0.780 0.000 0.900 124 T HN 0.704 nan 8.240 nan 0.000 0.503 125 T N 0.430 115.158 114.554 0.290 0.000 2.849 125 T HA 0.472 4.823 4.350 0.000 0.000 0.284 125 T C 0.070 174.986 174.700 0.360 0.000 1.004 125 T CA -0.953 61.326 62.100 0.299 0.000 1.021 125 T CB 0.849 69.871 68.868 0.256 0.000 1.013 125 T HN 0.185 nan 8.240 nan 0.000 0.527 126 R N 1.875 122.488 120.500 0.188 0.000 2.438 126 R HA 0.326 4.666 4.340 0.000 0.000 0.287 126 R C -2.166 174.159 176.300 0.041 0.000 1.077 126 R CA -1.613 54.550 56.100 0.105 0.000 1.034 126 R CB 0.053 30.375 30.300 0.038 0.000 0.993 126 R HN 0.569 nan 8.270 nan 0.000 0.459 127 P HA -0.036 nan 4.420 nan 0.000 0.268 127 P C 0.874 178.144 177.300 -0.049 0.000 1.205 127 P CA -0.102 62.836 63.100 -0.270 0.000 0.771 127 P CB 0.771 32.177 31.700 -0.490 0.000 0.858 128 V N 2.873 122.796 119.914 0.013 0.000 2.332 128 V HA -0.220 3.901 4.120 0.000 0.000 0.248 128 V C 0.926 177.027 176.094 0.011 0.000 1.055 128 V CA 1.934 64.248 62.300 0.022 0.000 1.038 128 V CB -1.074 30.775 31.823 0.044 0.000 0.651 128 V HN 0.648 nan 8.190 nan 0.000 0.450 129 N N 0.278 118.995 118.700 0.029 0.000 2.976 129 N HA 0.228 4.968 4.740 0.000 0.000 0.255 129 N C -2.089 173.438 175.510 0.029 0.000 1.312 129 N CA -1.004 52.075 53.050 0.048 0.000 0.897 129 N CB 1.366 39.960 38.487 0.179 0.000 1.184 129 N HN 0.271 nan 8.380 nan 0.000 0.497 130 P HA -0.101 nan 4.420 nan 0.000 0.220 130 P C 0.247 177.556 177.300 0.016 0.000 1.148 130 P CA 0.735 63.858 63.100 0.038 0.000 0.803 130 P CB 0.429 32.161 31.700 0.055 0.000 0.782 131 V N 0.688 120.573 119.914 -0.049 0.000 2.488 131 V HA 0.405 4.525 4.120 0.000 0.000 0.277 131 V C 1.609 177.525 176.094 -0.297 0.000 1.046 131 V CA 0.950 63.142 62.300 -0.180 0.000 0.986 131 V CB -0.120 31.614 31.823 -0.149 0.000 0.989 131 V HN 0.474 nan 8.190 nan 0.000 0.475 132 G N 3.376 111.694 108.800 -0.804 0.000 2.153 132 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 132 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 132 G C 0.356 175.157 174.900 -0.166 0.000 0.994 132 G CA 0.082 44.609 45.100 -0.955 0.000 0.698 132 G HN 0.837 nan 8.290 nan 0.000 0.521 133 C N 1.925 121.262 119.300 0.063 0.000 2.527 133 C HA 0.771 5.231 4.460 0.000 0.000 0.396 133 C C 1.321 176.432 174.990 0.203 0.000 1.289 133 C CA 0.623 59.678 59.018 0.061 0.000 2.047 133 C CB -0.040 27.619 27.740 -0.135 0.000 2.568 133 C HN 0.938 nan 8.230 nan 0.000 0.573 134 T N 3.102 117.615 114.554 -0.069 0.000 2.940 134 T HA 0.668 5.018 4.350 0.000 0.000 0.288 134 T C -1.165 173.299 174.700 -0.394 0.000 1.033 134 T CA -0.402 61.650 62.100 -0.079 0.000 1.033 134 T CB 1.157 70.086 68.868 0.101 0.000 1.079 134 T HN 0.636 nan 8.240 nan 0.000 0.496 135 Y N 0.086 120.438 120.300 0.086 0.000 2.485 135 Y HA 0.442 4.992 4.550 0.000 0.000 0.345 135 Y C 1.629 177.561 175.900 0.054 0.000 0.998 135 Y CA -1.003 57.146 58.100 0.082 0.000 1.059 135 Y CB 2.388 40.892 38.460 0.073 0.000 1.234 135 Y HN 0.838 nan 8.280 nan 0.000 0.461 136 S N -0.738 115.070 115.700 0.180 0.000 2.527 136 S HA 0.079 4.550 4.470 0.000 0.000 0.222 136 S C 0.356 175.005 174.600 0.081 0.000 0.985 136 S CA 0.387 58.656 58.200 0.115 0.000 0.921 136 S CB -0.271 62.988 63.200 0.098 0.000 0.772 136 S HN 0.570 nan 8.310 nan 0.000 0.529 137 S N -0.252 115.508 115.700 0.100 0.000 2.579 137 S HA 0.556 5.026 4.470 0.000 0.000 0.272 137 S C 0.219 174.846 174.600 0.046 0.000 1.141 137 S CA -1.142 57.091 58.200 0.054 0.000 0.843 137 S CB 1.615 64.823 63.200 0.014 0.000 1.122 137 S HN 0.073 nan 8.310 nan 0.000 0.468 138 R N 0.663 121.173 120.500 0.017 0.000 2.091 138 R HA -0.087 4.253 4.340 0.000 0.000 0.238 138 R C 2.490 178.774 176.300 -0.026 0.000 1.136 138 R CA 1.723 57.815 56.100 -0.012 0.000 0.959 138 R CB -0.919 29.375 30.300 -0.011 0.000 0.856 138 R HN 0.814 nan 8.270 nan 0.000 0.437 139 A N 0.956 123.767 122.820 -0.015 0.000 1.877 139 A HA -0.252 4.068 4.320 0.000 0.000 0.216 139 A C 2.132 179.707 177.584 -0.016 0.000 1.186 139 A CA 1.411 53.436 52.037 -0.020 0.000 0.620 139 A CB -0.553 18.427 19.000 -0.034 0.000 0.822 139 A HN 0.378 nan 8.150 nan 0.000 0.443 140 Q N -0.520 119.272 119.800 -0.014 0.000 2.020 140 Q HA -0.240 4.100 4.340 0.000 0.000 0.202 140 Q C 2.401 178.385 176.000 -0.027 0.000 0.982 140 Q CA 1.813 57.639 55.803 0.037 0.000 0.838 140 Q CB -0.239 28.559 28.738 0.100 0.000 0.899 140 Q HN 0.680 nan 8.270 nan 0.000 0.423 141 R N -0.139 120.251 120.500 -0.183 0.000 2.113 141 R HA -0.228 4.112 4.340 0.000 0.000 0.244 141 R C 2.163 178.220 176.300 -0.405 0.000 1.142 141 R CA 1.696 57.390 56.100 -0.676 0.000 0.953 141 R CB -0.457 29.555 30.300 -0.481 0.000 0.860 141 R HN 0.340 nan 8.270 nan 0.000 0.438 142 A N -0.042 122.673 122.820 -0.174 0.000 1.865 142 A HA -0.263 4.057 4.320 0.000 0.000 0.217 142 A C 2.042 179.603 177.584 -0.037 0.000 1.191 142 A CA 1.990 53.975 52.037 -0.086 0.000 0.623 142 A CB -1.026 17.957 19.000 -0.028 0.000 0.826 142 A HN 0.688 nan 8.150 nan 0.000 0.444 143 H N -1.001 118.017 119.070 -0.088 0.000 2.387 143 H HA -0.117 4.439 4.556 0.000 0.000 0.299 143 H C 1.626 176.937 175.328 -0.030 0.000 1.090 143 H CA 2.011 58.030 56.048 -0.047 0.000 1.332 143 H CB -0.384 29.348 29.762 -0.051 0.000 1.386 143 H HN 0.427 nan 8.280 nan 0.000 0.516 144 C N 0.063 119.340 119.300 -0.039 0.000 2.626 144 C HA 0.354 4.814 4.460 0.000 0.000 0.266 144 C C 1.780 176.726 174.990 -0.073 0.000 1.317 144 C CA 0.642 59.645 59.018 -0.024 0.000 1.716 144 C CB -0.875 26.964 27.740 0.164 0.000 1.819 144 C HN 0.914 nan 8.230 nan 0.000 0.578 145 G N 0.706 109.435 108.800 -0.118 0.000 2.147 145 G HA2 -0.111 3.849 3.960 0.000 0.000 0.244 145 G HA3 -0.111 3.849 3.960 0.000 0.000 0.244 145 G C 0.336 175.185 174.900 -0.086 0.000 1.005 145 G CA 0.080 45.129 45.100 -0.084 0.000 0.713 145 G HN 0.810 nan 8.290 nan 0.000 0.515 146 G N 0.041 108.706 108.800 -0.224 0.000 2.442 146 G HA2 0.649 4.609 3.960 0.000 0.000 0.249 146 G HA3 0.649 4.609 3.960 0.000 0.000 0.249 146 G C 0.847 175.694 174.900 -0.088 0.000 1.263 146 G CA 0.552 45.538 45.100 -0.190 0.000 0.846 146 G HN 1.145 nan 8.290 nan 0.000 0.555 147 G N 0.555 109.380 108.800 0.041 0.000 2.599 147 G HA2 0.298 4.258 3.960 0.000 0.000 0.264 147 G HA3 0.298 4.258 3.960 0.000 0.000 0.264 147 G C 0.467 175.375 174.900 0.013 0.000 1.200 147 G CA -0.312 44.811 45.100 0.039 0.000 0.896 147 G HN 0.451 nan 8.290 nan 0.000 0.536 148 D N -0.766 119.635 120.400 0.001 0.000 2.264 148 D HA -0.061 4.579 4.640 0.000 0.000 0.208 148 D C 1.416 177.695 176.300 -0.035 0.000 0.966 148 D CA 0.774 54.761 54.000 -0.021 0.000 0.864 148 D CB 0.208 40.997 40.800 -0.018 0.000 0.933 148 D HN 0.371 nan 8.370 nan 0.000 0.499 149 D N -0.345 120.048 120.400 -0.011 0.000 2.340 149 D HA 0.129 4.769 4.640 0.000 0.000 0.220 149 D C -0.047 176.116 176.300 -0.228 0.000 1.039 149 D CA -0.016 53.948 54.000 -0.059 0.000 0.866 149 D CB 0.048 40.867 40.800 0.033 0.000 0.913 149 D HN 0.011 nan 8.370 nan 0.000 0.523 150 A N 1.347 124.089 122.820 -0.131 0.000 2.454 150 A HA 0.419 4.739 4.320 0.000 0.000 0.260 150 A C -2.280 175.155 177.584 -0.247 0.000 1.106 150 A CA -1.008 50.885 52.037 -0.240 0.000 0.780 150 A CB 0.166 19.361 19.000 0.326 0.000 1.044 150 A HN 0.018 nan 8.150 nan 0.000 0.498 151 P HA 0.260 nan 4.420 nan 0.000 0.271 151 P C -0.727 176.529 177.300 -0.074 0.000 1.218 151 P CA -0.105 62.818 63.100 -0.295 0.000 0.780 151 P CB 0.836 32.289 31.700 -0.412 0.000 0.901 152 V N 5.219 125.094 119.914 -0.065 0.000 2.357 152 V HA 0.402 4.522 4.120 0.000 0.000 0.284 152 V C 0.165 176.224 176.094 -0.057 0.000 1.018 152 V CA -0.202 62.101 62.300 0.005 0.000 0.841 152 V CB 0.684 32.519 31.823 0.020 0.000 0.991 152 V HN 0.393 nan 8.190 nan 0.000 0.437 153 I N 7.972 128.511 120.570 -0.053 0.000 2.497 153 I HA 0.386 4.556 4.170 0.000 0.000 0.284 153 I C -2.348 173.779 176.117 0.017 0.000 1.060 153 I CA -1.675 59.552 61.300 -0.122 0.000 1.071 153 I CB 2.779 40.490 38.000 -0.482 0.000 1.216 153 I HN 0.441 nan 8.210 nan 0.000 0.442 154 P HA 0.257 nan 4.420 nan 0.000 0.275 154 P C -0.162 177.195 177.300 0.094 0.000 1.266 154 P CA -0.295 62.850 63.100 0.076 0.000 0.793 154 P CB 1.094 32.869 31.700 0.124 0.000 1.074 155 I N 2.148 122.708 120.570 -0.018 0.000 2.668 155 I HA 0.057 4.227 4.170 0.000 0.000 0.285 155 I C -1.565 174.577 176.117 0.040 0.000 1.168 155 I CA -1.391 59.915 61.300 0.011 0.000 1.424 155 I CB 0.098 38.038 38.000 -0.099 0.000 1.377 155 I HN 0.248 nan 8.210 nan 0.000 0.560 156 P HA 0.252 nan 4.420 nan 0.000 0.279 156 P C -0.997 176.401 177.300 0.164 0.000 1.252 156 P CA -0.329 62.898 63.100 0.212 0.000 0.811 156 P CB 2.212 34.067 31.700 0.258 0.000 1.035 157 V N 1.334 121.367 119.914 0.198 0.000 2.686 157 V HA 0.288 4.408 4.120 0.000 0.000 0.306 157 V C -1.281 174.923 176.094 0.183 0.000 1.065 157 V CA -0.608 61.776 62.300 0.141 0.000 0.894 157 V CB 1.908 33.718 31.823 -0.021 0.000 1.004 157 V HN 0.525 nan 8.190 nan 0.000 0.424 158 D N 7.652 128.136 120.400 0.139 0.000 2.359 158 D HA 0.457 5.097 4.640 0.000 0.000 0.230 158 D C -1.697 174.641 176.300 0.063 0.000 1.118 158 D CA -2.151 51.748 54.000 -0.169 0.000 0.844 158 D CB 2.285 42.840 40.800 -0.408 0.000 1.059 158 D HN 0.252 nan 8.370 nan 0.000 0.493 159 P HA -0.134 nan 4.420 nan 0.000 0.217 159 P C 1.005 178.362 177.300 0.096 0.000 1.148 159 P CA 1.097 64.274 63.100 0.129 0.000 0.828 159 P CB 0.148 31.901 31.700 0.088 0.000 0.783 160 A N -0.099 122.719 122.820 -0.004 0.000 2.070 160 A HA -0.175 4.145 4.320 0.000 0.000 0.220 160 A C 2.181 179.730 177.584 -0.059 0.000 1.159 160 A CA 1.203 53.224 52.037 -0.026 0.000 0.656 160 A CB -0.919 18.053 19.000 -0.047 0.000 0.800 160 A HN 0.119 nan 8.150 nan 0.000 0.453 161 R N -2.140 118.300 120.500 -0.100 0.000 2.299 161 R HA 0.120 4.460 4.340 0.000 0.000 0.197 161 R C -0.566 175.342 176.300 -0.654 0.000 0.971 161 R CA 0.267 56.174 56.100 -0.322 0.000 1.030 161 R CB 0.009 30.096 30.300 -0.353 0.000 0.932 161 R HN 0.618 nan 8.270 nan 0.000 0.477 162 Y N -0.329 119.934 120.300 -0.062 0.000 2.621 162 Y HA 0.355 4.905 4.550 0.000 0.000 0.334 162 Y C 0.487 176.358 175.900 -0.047 0.000 1.074 162 Y CA -1.317 56.737 58.100 -0.077 0.000 1.149 162 Y CB 0.690 39.092 38.460 -0.096 0.000 1.302 162 Y HN -0.341 nan 8.280 nan 0.000 0.501 163 R N 1.096 121.662 120.500 0.110 0.000 2.590 163 R HA 0.233 4.573 4.340 0.000 0.000 0.274 163 R C -0.018 176.315 176.300 0.055 0.000 1.061 163 R CA -0.164 55.969 56.100 0.055 0.000 1.081 163 R CB 0.645 30.969 30.300 0.040 0.000 0.984 163 R HN 0.861 nan 8.270 nan 0.000 0.448 164 S N 0.357 116.077 115.700 0.033 0.000 2.718 164 S HA 0.472 4.943 4.470 0.000 0.000 0.300 164 S C 1.154 175.761 174.600 0.011 0.000 1.117 164 S CA -0.300 57.915 58.200 0.024 0.000 1.002 164 S CB 1.803 65.016 63.200 0.021 0.000 1.092 164 S HN 0.559 nan 8.310 nan 0.000 0.542 165 A N 1.027 123.850 122.820 0.005 0.000 1.940 165 A HA 0.124 4.445 4.320 0.000 0.000 0.219 165 A C 2.320 179.903 177.584 -0.001 0.000 1.176 165 A CA 1.938 53.974 52.037 -0.003 0.000 0.631 165 A CB -1.688 17.308 19.000 -0.007 0.000 0.814 165 A HN 1.400 nan 8.150 nan 0.000 0.446 166 A N -0.150 122.671 122.820 0.003 0.000 2.015 166 A HA -0.143 4.177 4.320 0.000 0.000 0.219 166 A C 1.626 179.213 177.584 0.004 0.000 1.163 166 A CA 1.645 53.684 52.037 0.003 0.000 0.646 166 A CB -0.501 18.501 19.000 0.004 0.000 0.806 166 A HN 0.465 nan 8.150 nan 0.000 0.448 167 D N -0.496 119.908 120.400 0.006 0.000 2.263 167 D HA -0.121 4.519 4.640 0.000 0.000 0.208 167 D C 0.327 176.631 176.300 0.007 0.000 0.971 167 D CA 0.963 54.968 54.000 0.007 0.000 0.867 167 D CB -0.358 40.448 40.800 0.010 0.000 0.929 167 D HN 0.606 nan 8.370 nan 0.000 0.492 168 Q N -0.616 119.186 119.800 0.004 0.000 2.453 168 Q HA -0.176 4.164 4.340 0.000 0.000 0.294 168 Q C -0.701 175.302 176.000 0.005 0.000 1.295 168 Q CA -0.205 55.599 55.803 0.002 0.000 0.853 168 Q CB -1.493 27.247 28.738 0.002 0.000 1.193 168 Q HN 0.125 nan 8.270 nan 0.000 0.461 169 V N 0.870 120.788 119.914 0.007 0.000 2.493 169 V HA 0.153 4.273 4.120 0.000 0.000 0.292 169 V C 1.021 177.118 176.094 0.007 0.000 1.016 169 V CA 0.736 63.044 62.300 0.013 0.000 1.097 169 V CB 0.716 32.549 31.823 0.017 0.000 0.947 169 V HN 0.447 nan 8.190 nan 0.000 0.479 170 A N 7.050 129.879 122.820 0.015 0.000 2.488 170 A HA 0.309 4.629 4.320 0.000 0.000 0.249 170 A C 0.486 178.072 177.584 0.003 0.000 1.083 170 A CA -0.387 51.657 52.037 0.011 0.000 0.768 170 A CB 0.042 19.055 19.000 0.022 0.000 1.017 170 A HN 0.686 nan 8.150 nan 0.000 0.496 171 K N 2.462 122.851 120.400 -0.019 0.000 2.412 171 K HA 0.186 4.506 4.320 0.000 0.000 0.281 171 K C 0.348 176.927 176.600 -0.035 0.000 1.027 171 K CA 0.152 56.408 56.287 -0.052 0.000 0.989 171 K CB 0.549 33.012 32.500 -0.062 0.000 0.935 171 K HN 0.741 nan 8.250 nan 0.000 0.475 172 E N 1.218 121.357 120.200 -0.101 0.000 2.284 172 E HA 0.177 4.527 4.350 0.000 0.000 0.255 172 E C 0.148 176.687 176.600 -0.101 0.000 1.052 172 E CA -0.590 55.780 56.400 -0.050 0.000 0.904 172 E CB 0.788 30.552 29.700 0.105 0.000 1.217 172 E HN 0.345 nan 8.360 nan 0.000 0.438 173 D N 0.014 120.414 120.400 -0.000 0.000 2.360 173 D HA 0.062 4.702 4.640 0.000 0.000 0.210 173 D C 0.393 176.682 176.300 -0.018 0.000 1.047 173 D CA 0.085 54.075 54.000 -0.016 0.000 0.854 173 D CB 0.113 40.915 40.800 0.004 0.000 0.936 173 D HN 0.226 nan 8.370 nan 0.000 0.514 174 F N 0.972 120.948 119.950 0.044 0.000 2.418 174 F HA 0.366 4.893 4.527 0.000 0.000 0.341 174 F C 0.156 176.001 175.800 0.076 0.000 1.120 174 F CA -1.023 57.001 58.000 0.041 0.000 1.232 174 F CB 0.371 39.395 39.000 0.041 0.000 1.175 174 F HN -0.346 nan 8.300 nan 0.000 0.569 175 L N 3.276 124.637 121.223 0.229 0.000 2.439 175 L HA 0.528 4.868 4.340 0.000 0.000 0.259 175 L C -0.583 176.496 176.870 0.348 0.000 1.129 175 L CA -1.141 53.817 54.840 0.197 0.000 0.803 175 L CB 1.374 43.532 42.059 0.165 0.000 1.161 175 L HN 0.748 nan 8.230 nan 0.000 0.462 176 L N 1.107 122.484 121.223 0.258 0.000 2.438 176 L HA 0.514 4.854 4.340 0.000 0.000 0.270 176 L C -1.062 175.938 176.870 0.217 0.000 0.972 176 L CA -0.037 54.979 54.840 0.294 0.000 0.831 176 L CB 1.685 43.922 42.059 0.298 0.000 1.273 176 L HN 0.390 nan 8.230 nan 0.000 0.405 180 R N -0.422 119.982 120.500 -0.159 0.000 2.489 180 R HA 0.344 4.684 4.340 0.000 0.000 0.287 180 R C -0.079 176.239 176.300 0.031 0.000 1.053 180 R CA -0.247 55.681 56.100 -0.286 0.000 1.036 180 R CB 1.183 31.212 30.300 -0.450 0.000 0.966 180 R HN 0.184 nan 8.270 nan 0.000 0.432 181 V N 3.664 123.604 119.914 0.044 0.000 2.287 181 V HA 0.064 4.184 4.120 0.000 0.000 0.246 181 V C -0.116 176.100 176.094 0.204 0.000 1.165 181 V CA 0.472 62.858 62.300 0.144 0.000 1.088 181 V CB 0.021 31.935 31.823 0.151 0.000 1.242 181 V HN 0.702 nan 8.190 nan 0.000 0.497 182 S N 5.136 120.872 115.700 0.060 0.000 2.569 182 S HA 0.495 4.965 4.470 0.000 0.000 0.280 182 S C -1.993 172.278 174.600 -0.548 0.000 1.111 182 S CA -0.893 57.165 58.200 -0.238 0.000 0.887 182 S CB 2.558 65.589 63.200 -0.281 0.000 1.095 182 S HN 0.288 nan 8.310 nan 0.000 0.476 183 P HA -0.173 nan 4.420 nan 0.000 0.215 183 P C 1.403 178.535 177.300 -0.280 0.000 1.153 183 P CA 1.196 63.852 63.100 -0.739 0.000 0.853 183 P CB -0.151 31.214 31.700 -0.559 0.000 0.788 184 H N -1.184 117.731 119.070 -0.259 0.000 2.521 184 H HA 0.084 4.640 4.556 0.000 0.000 0.286 184 H C 1.031 176.117 175.328 -0.403 0.000 1.034 184 H CA 0.912 56.743 56.048 -0.362 0.000 1.278 184 H CB -0.416 28.921 29.762 -0.708 0.000 1.386 184 H HN 0.055 nan 8.280 nan 0.000 0.567 185 K N 0.510 120.475 120.400 -0.724 0.000 2.400 185 K HA 0.095 4.415 4.320 0.000 0.000 0.194 185 K C 1.176 177.841 176.600 0.109 0.000 1.033 185 K CA 0.626 56.745 56.287 -0.279 0.000 1.021 185 K CB 0.034 32.429 32.500 -0.174 0.000 0.808 185 K HN 0.594 nan 8.250 nan 0.000 0.505 186 G N 1.240 110.072 108.800 0.054 0.000 2.182 186 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 186 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 186 G C 1.011 175.948 174.900 0.061 0.000 1.042 186 G CA 0.566 45.749 45.100 0.138 0.000 0.775 186 G HN 0.350 nan 8.290 nan 0.000 0.501 187 A N -0.654 122.076 122.820 -0.150 0.000 1.908 187 A HA 0.120 4.440 4.320 0.000 0.000 0.218 187 A C 2.404 179.769 177.584 -0.364 0.000 1.181 187 A CA 2.270 53.866 52.037 -0.735 0.000 0.627 187 A CB -0.208 18.337 19.000 -0.757 0.000 0.818 187 A HN 1.440 nan 8.150 nan 0.000 0.445 188 L N -0.237 120.918 121.223 -0.114 0.000 2.027 188 L HA -0.124 4.216 4.340 0.000 0.000 0.206 188 L C 2.137 178.977 176.870 -0.051 0.000 1.074 188 L CA 2.597 57.380 54.840 -0.095 0.000 0.745 188 L CB -0.571 41.524 42.059 0.059 0.000 0.898 188 L HN 0.391 nan 8.230 nan 0.000 0.433 189 E N 0.074 120.316 120.200 0.072 0.000 2.110 189 E HA -0.140 4.210 4.350 0.000 0.000 0.193 189 E C 2.207 178.907 176.600 0.166 0.000 0.988 189 E CA 1.330 57.840 56.400 0.182 0.000 0.804 189 E CB -0.530 29.331 29.700 0.268 0.000 0.745 189 E HN 0.636 nan 8.360 nan 0.000 0.458 190 A N 0.993 123.844 122.820 0.052 0.000 1.933 190 A HA -0.074 4.246 4.320 0.000 0.000 0.218 190 A C 2.364 179.917 177.584 -0.052 0.000 1.175 190 A CA 1.718 53.776 52.037 0.035 0.000 0.628 190 A CB -0.805 18.244 19.000 0.083 0.000 0.814 190 A HN 0.292 nan 8.150 nan 0.000 0.444 191 A N 0.009 122.702 122.820 -0.212 0.000 1.877 191 A HA 0.124 4.444 4.320 0.000 0.000 0.216 191 A C 2.523 179.743 177.584 -0.607 0.000 1.186 191 A CA 2.200 54.014 52.037 -0.371 0.000 0.620 191 A CB -1.086 17.658 19.000 -0.427 0.000 0.822 191 A HN 1.084 nan 8.150 nan 0.000 0.443 192 A N -1.320 121.063 122.820 -0.728 0.000 1.908 192 A HA -0.089 4.231 4.320 0.000 0.000 0.218 192 A C 2.097 179.712 177.584 0.050 0.000 1.181 192 A CA 1.677 53.453 52.037 -0.435 0.000 0.627 192 A CB -0.714 18.305 19.000 0.033 0.000 0.818 192 A HN 0.704 nan 8.150 nan 0.000 0.445 193 F N 0.670 120.539 119.950 -0.135 0.000 2.146 193 F HA 0.025 4.553 4.527 0.000 0.000 0.298 193 F C 2.533 178.199 175.800 -0.225 0.000 1.096 193 F CA 1.166 58.906 58.000 -0.433 0.000 1.275 193 F CB -0.328 38.179 39.000 -0.821 0.000 1.008 193 F HN 0.261 nan 8.300 nan 0.000 0.480 194 A N 0.169 122.986 122.820 -0.005 0.000 1.865 194 A HA -0.310 4.010 4.320 0.000 0.000 0.217 194 A C 2.381 179.912 177.584 -0.089 0.000 1.191 194 A CA 1.982 53.997 52.037 -0.035 0.000 0.623 194 A CB -1.741 17.279 19.000 0.033 0.000 0.826 194 A HN 0.680 nan 8.150 nan 0.000 0.444 195 H N 0.253 119.251 119.070 -0.120 0.000 2.325 195 H HA -0.232 4.324 4.556 0.000 0.000 0.293 195 H C 2.248 177.536 175.328 -0.068 0.000 1.106 195 H CA 2.310 58.334 56.048 -0.041 0.000 1.247 195 H CB -0.367 29.440 29.762 0.076 0.000 1.359 195 H HN 0.409 nan 8.280 nan 0.000 0.488 196 A N 0.228 122.957 122.820 -0.152 0.000 1.948 196 A HA -0.194 4.126 4.320 0.000 0.000 0.220 196 A C 2.837 180.226 177.584 -0.323 0.000 1.177 196 A CA 1.689 53.594 52.037 -0.219 0.000 0.636 196 A CB -1.089 17.787 19.000 -0.205 0.000 0.815 196 A HN 0.634 nan 8.150 nan 0.000 0.449 197 C N -1.834 117.239 119.300 -0.379 0.000 2.594 197 C HA 0.446 4.906 4.460 0.000 0.000 0.265 197 C C 1.933 176.784 174.990 -0.232 0.000 1.351 197 C CA 0.201 59.020 59.018 -0.332 0.000 1.744 197 C CB -0.967 26.556 27.740 -0.362 0.000 1.890 197 C HN 1.139 nan 8.230 nan 0.000 0.551 198 G N 1.381 110.044 108.800 -0.228 0.000 2.160 198 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 198 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 198 G C -0.044 174.787 174.900 -0.115 0.000 1.022 198 G CA -0.153 44.843 45.100 -0.172 0.000 0.741 198 G HN 0.562 nan 8.290 nan 0.000 0.508 199 R N -0.675 119.763 120.500 -0.104 0.000 2.828 199 R HA 0.593 4.934 4.340 0.000 0.000 0.264 199 R C 0.191 176.495 176.300 0.007 0.000 1.022 199 R CA -1.107 54.962 56.100 -0.053 0.000 1.021 199 R CB 0.926 31.184 30.300 -0.070 0.000 1.163 199 R HN 0.076 nan 8.270 nan 0.000 0.494 200 R N 1.176 121.705 120.500 0.048 0.000 2.539 200 R HA 0.255 4.595 4.340 0.000 0.000 0.275 200 R C -0.283 176.093 176.300 0.126 0.000 1.077 200 R CA -0.722 55.429 56.100 0.085 0.000 1.097 200 R CB 0.075 30.436 30.300 0.101 0.000 1.018 200 R HN 0.328 nan 8.270 nan 0.000 0.483 201 L N 2.452 123.736 121.223 0.101 0.000 2.342 201 L HA 0.286 4.627 4.340 0.000 0.000 0.276 201 L C -0.902 176.022 176.870 0.089 0.000 0.997 201 L CA -0.623 54.291 54.840 0.122 0.000 0.838 201 L CB 1.845 43.947 42.059 0.071 0.000 1.224 201 L HN 0.277 nan 8.230 nan 0.000 0.416 202 V N 6.605 126.585 119.914 0.110 0.000 2.479 202 V HA 0.143 4.263 4.120 0.000 0.000 0.281 202 V C 0.433 176.599 176.094 0.120 0.000 1.031 202 V CA -0.027 62.286 62.300 0.023 0.000 1.038 202 V CB 0.878 32.598 31.823 -0.171 0.000 0.981 202 V HN 0.572 nan 8.190 nan 0.000 0.478 203 L N 5.521 126.805 121.223 0.102 0.000 2.287 203 L HA 0.546 4.886 4.340 0.000 0.000 0.280 203 L C 0.516 177.494 176.870 0.179 0.000 1.055 203 L CA -0.185 54.762 54.840 0.178 0.000 0.863 203 L CB 0.895 43.004 42.059 0.084 0.000 1.245 203 L HN 0.741 nan 8.230 nan 0.000 0.432 204 A N 3.330 126.272 122.820 0.204 0.000 2.412 204 A HA 0.816 5.136 4.320 0.000 0.000 0.334 204 A C 0.309 177.968 177.584 0.126 0.000 1.419 204 A CA -0.017 52.096 52.037 0.128 0.000 0.930 204 A CB 0.461 19.510 19.000 0.082 0.000 1.149 204 A HN 0.758 nan 8.150 nan 0.000 0.515 205 G N 2.041 110.902 108.800 0.101 0.000 2.320 205 G HA2 0.486 4.446 3.960 0.000 0.000 0.297 205 G HA3 0.486 4.446 3.960 0.000 0.000 0.297 205 G C -3.586 171.276 174.900 -0.064 0.000 1.344 205 G CA -0.697 44.417 45.100 0.023 0.000 0.851 205 G HN 0.329 nan 8.290 nan 0.000 0.567 206 P HA 0.444 nan 4.420 nan 0.000 0.271 206 P C -0.265 176.820 177.300 -0.358 0.000 1.226 206 P CA 0.190 63.025 63.100 -0.442 0.000 0.765 206 P CB 1.405 32.418 31.700 -1.145 0.000 0.835 207 A N 4.099 126.880 122.820 -0.066 0.000 2.801 207 A HA 0.335 4.655 4.320 0.000 0.000 0.344 207 A C 0.061 177.756 177.584 0.184 0.000 1.322 207 A CA -0.593 51.471 52.037 0.045 0.000 0.913 207 A CB -0.443 18.575 19.000 0.029 0.000 1.140 207 A HN 0.473 nan 8.150 nan 0.000 0.487 208 W N 0.328 121.607 121.300 -0.035 0.000 3.211 208 W HA 0.198 4.858 4.660 0.000 0.000 0.292 208 W C 0.106 176.629 176.519 0.006 0.000 1.268 208 W CA -0.347 56.975 57.345 -0.038 0.000 1.702 208 W CB 0.090 29.535 29.460 -0.024 0.000 1.092 208 W HN 0.589 nan 8.180 nan 0.000 0.643 209 E N 1.150 121.510 120.200 0.266 0.000 2.028 209 E HA 0.103 4.453 4.350 0.000 0.000 0.266 209 E C -1.679 175.067 176.600 0.242 0.000 0.962 209 E CA -1.560 54.979 56.400 0.232 0.000 0.784 209 E CB 1.435 31.276 29.700 0.235 0.000 1.114 209 E HN -0.149 nan 8.360 nan 0.000 0.414 210 P HA -0.144 nan 4.420 nan 0.000 0.216 210 P C 0.716 178.136 177.300 0.201 0.000 1.153 210 P CA 0.999 64.193 63.100 0.156 0.000 0.844 210 P CB 0.431 32.181 31.700 0.083 0.000 0.787 211 E N -1.416 118.885 120.200 0.168 0.000 2.072 211 E HA -0.203 4.147 4.350 0.000 0.000 0.191 211 E C 2.015 178.728 176.600 0.188 0.000 0.985 211 E CA 0.995 57.484 56.400 0.148 0.000 0.801 211 E CB -1.215 28.555 29.700 0.118 0.000 0.750 211 E HN 0.239 nan 8.360 nan 0.000 0.452 212 Y N 0.360 120.717 120.300 0.094 0.000 2.070 212 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 212 Y C 2.057 178.014 175.900 0.095 0.000 1.148 212 Y CA 1.571 59.718 58.100 0.078 0.000 1.125 212 Y CB -0.752 37.752 38.460 0.072 0.000 0.975 212 Y HN 0.121 nan 8.280 nan 0.000 0.492 213 F N 1.239 121.161 119.950 -0.048 0.000 2.091 213 F HA -0.299 4.228 4.527 0.000 0.000 0.299 213 F C 2.042 177.771 175.800 -0.119 0.000 1.103 213 F CA 2.393 60.316 58.000 -0.128 0.000 1.228 213 F CB -0.527 38.465 39.000 -0.013 0.000 0.984 213 F HN 0.089 nan 8.300 nan 0.000 0.477 214 D N 0.084 120.552 120.400 0.113 0.000 2.144 214 D HA -0.207 4.433 4.640 0.000 0.000 0.199 214 D C 2.182 178.416 176.300 -0.111 0.000 0.984 214 D CA 1.448 55.453 54.000 0.008 0.000 0.834 214 D CB -0.468 40.386 40.800 0.091 0.000 0.955 214 D HN 0.560 nan 8.370 nan 0.000 0.465 215 E N 0.209 120.344 120.200 -0.109 0.000 2.072 215 E HA -0.127 4.223 4.350 0.000 0.000 0.191 215 E C 2.210 178.690 176.600 -0.200 0.000 0.985 215 E CA 0.518 56.844 56.400 -0.124 0.000 0.801 215 E CB -0.038 29.628 29.700 -0.057 0.000 0.750 215 E HN 0.242 nan 8.360 nan 0.000 0.452 216 I N 1.185 121.566 120.570 -0.315 0.000 2.226 216 I HA -0.263 3.907 4.170 0.000 0.000 0.245 216 I C 2.724 178.685 176.117 -0.259 0.000 1.100 216 I CA 1.708 62.836 61.300 -0.287 0.000 1.374 216 I CB -0.460 37.251 38.000 -0.481 0.000 1.057 216 I HN 0.285 nan 8.210 nan 0.000 0.413 217 T N -1.173 113.154 114.554 -0.378 0.000 2.857 217 T HA -0.180 4.170 4.350 0.000 0.000 0.266 217 T C 1.995 176.575 174.700 -0.201 0.000 1.048 217 T CA 0.824 62.735 62.100 -0.315 0.000 1.139 217 T CB -0.404 68.225 68.868 -0.398 0.000 0.874 217 T HN 0.282 nan 8.240 nan 0.000 0.455 218 R N 1.250 121.638 120.500 -0.187 0.000 2.080 218 R HA -0.063 4.277 4.340 0.000 0.000 0.236 218 R C 2.725 178.883 176.300 -0.237 0.000 1.137 218 R CA 1.511 57.510 56.100 -0.167 0.000 0.943 218 R CB -0.120 30.099 30.300 -0.135 0.000 0.846 218 R HN 0.395 nan 8.270 nan 0.000 0.431 219 R N -1.711 118.592 120.500 -0.329 0.000 2.127 219 R HA -0.051 4.289 4.340 0.000 0.000 0.217 219 R C 0.535 176.285 176.300 -0.917 0.000 1.074 219 R CA 1.074 56.793 56.100 -0.635 0.000 0.991 219 R CB 0.265 30.127 30.300 -0.730 0.000 0.895 219 R HN 0.311 nan 8.270 nan 0.000 0.450 220 Y N -1.268 118.926 120.300 -0.176 0.000 2.721 220 Y HA 0.312 4.862 4.550 0.000 0.000 0.251 220 Y C 1.513 177.339 175.900 -0.124 0.000 1.136 220 Y CA -0.572 57.434 58.100 -0.155 0.000 1.142 220 Y CB 0.517 38.892 38.460 -0.141 0.000 1.212 220 Y HN 0.037 nan 8.280 nan 0.000 0.565 221 G N 0.694 109.463 108.800 -0.052 0.000 2.505 221 G HA2 -0.357 3.603 3.960 0.000 0.000 0.220 221 G HA3 -0.357 3.603 3.960 0.000 0.000 0.220 221 G C 1.847 176.740 174.900 -0.010 0.000 1.145 221 G CA 1.710 46.775 45.100 -0.058 0.000 0.761 221 G HN 0.467 nan 8.290 nan 0.000 0.571 222 S N -0.769 114.942 115.700 0.018 0.000 2.481 222 S HA 0.013 4.483 4.470 0.000 0.000 0.231 222 S C 2.070 176.709 174.600 0.064 0.000 0.996 222 S CA 1.707 59.929 58.200 0.037 0.000 0.942 222 S CB -0.154 63.073 63.200 0.045 0.000 0.768 222 S HN 0.263 nan 8.310 nan 0.000 0.520 223 T N 2.089 116.701 114.554 0.096 0.000 2.901 223 T HA 0.196 4.546 4.350 0.000 0.000 0.252 223 T C 0.812 175.540 174.700 0.047 0.000 1.035 223 T CA 0.776 62.935 62.100 0.098 0.000 1.142 223 T CB -0.204 68.761 68.868 0.162 0.000 0.869 223 T HN 0.540 nan 8.240 nan 0.000 0.442 224 V N 1.333 121.258 119.914 0.018 0.000 2.607 224 V HA 0.525 4.645 4.120 0.000 0.000 0.289 224 V C -0.851 175.232 176.094 -0.018 0.000 1.053 224 V CA -0.869 61.419 62.300 -0.020 0.000 0.996 224 V CB 1.048 32.820 31.823 -0.085 0.000 0.995 224 V HN 0.306 nan 8.190 nan 0.000 0.476 225 E N 5.698 125.893 120.200 -0.008 0.000 2.255 225 E HA 0.414 4.764 4.350 0.000 0.000 0.245 225 E C -2.836 173.776 176.600 0.019 0.000 0.909 225 E CA -1.843 54.554 56.400 -0.004 0.000 0.747 225 E CB 1.664 31.347 29.700 -0.028 0.000 1.215 225 E HN 0.651 nan 8.360 nan 0.000 0.424 226 P HA 0.128 nan 4.420 nan 0.000 0.287 226 P C 0.160 177.532 177.300 0.119 0.000 1.294 226 P CA -0.205 62.984 63.100 0.147 0.000 0.776 226 P CB 0.479 32.388 31.700 0.348 0.000 0.889 227 I N -0.228 120.395 120.570 0.088 0.000 4.227 227 I HA 0.479 4.649 4.170 0.000 0.000 0.334 227 I C 0.822 176.975 176.117 0.061 0.000 1.341 227 I CA -0.163 61.169 61.300 0.054 0.000 1.123 227 I CB -0.135 37.873 38.000 0.013 0.000 1.097 227 I HN 0.483 nan 8.210 nan 0.000 0.399 228 G N 2.108 110.955 108.800 0.079 0.000 2.741 228 G HA2 -0.273 3.687 3.960 0.000 0.000 0.222 228 G HA3 -0.273 3.687 3.960 0.000 0.000 0.222 228 G C -0.417 174.526 174.900 0.071 0.000 1.364 228 G CA 0.008 45.149 45.100 0.070 0.000 0.866 228 G HN 0.649 nan 8.290 nan 0.000 0.555 229 E N -0.643 119.605 120.200 0.080 0.000 2.452 229 E HA 0.355 4.706 4.350 0.000 0.000 0.261 229 E C 0.937 177.596 176.600 0.098 0.000 0.987 229 E CA 0.224 56.680 56.400 0.093 0.000 0.926 229 E CB 0.445 30.224 29.700 0.132 0.000 0.934 229 E HN 1.350 nan 8.360 nan 0.000 0.452 230 V N 1.033 121.011 119.914 0.108 0.000 3.113 230 V HA 1.015 5.135 4.120 0.000 0.000 0.316 230 V C 0.213 176.381 176.094 0.124 0.000 1.125 230 V CA 0.023 62.381 62.300 0.096 0.000 1.026 230 V CB 1.726 33.593 31.823 0.072 0.000 1.080 230 V HN 0.800 nan 8.190 nan 0.000 0.444 231 G N -1.404 107.463 108.800 0.112 0.000 2.430 231 G HA2 0.708 4.669 3.960 0.000 0.000 0.300 231 G HA3 0.708 4.669 3.960 0.000 0.000 0.300 231 G C 0.105 175.075 174.900 0.116 0.000 1.330 231 G CA 0.111 45.299 45.100 0.145 0.000 0.813 231 G HN 2.280 nan 8.290 nan 0.000 0.487 232 G N -0.239 108.648 108.800 0.146 0.000 2.596 232 G HA2 -0.243 3.718 3.960 0.000 0.000 0.295 232 G HA3 -0.243 3.718 3.960 0.000 0.000 0.295 232 G C 0.983 175.924 174.900 0.068 0.000 1.240 232 G CA 1.033 46.194 45.100 0.102 0.000 0.985 232 G HN 0.904 nan 8.290 nan 0.000 0.555 233 E N 0.232 120.458 120.200 0.043 0.000 2.152 233 E HA -0.072 4.278 4.350 0.000 0.000 0.192 233 E C 2.510 179.127 176.600 0.027 0.000 0.983 233 E CA 1.273 57.688 56.400 0.025 0.000 0.818 233 E CB -0.177 29.535 29.700 0.020 0.000 0.758 233 E HN 0.548 nan 8.360 nan 0.000 0.467 234 R N 1.287 121.807 120.500 0.035 0.000 2.075 234 R HA -0.057 4.283 4.340 0.000 0.000 0.232 234 R C 2.425 178.748 176.300 0.039 0.000 1.126 234 R CA 1.196 57.317 56.100 0.035 0.000 0.963 234 R CB -0.094 30.225 30.300 0.031 0.000 0.858 234 R HN -0.035 nan 8.270 nan 0.000 0.435 235 R N 0.486 121.009 120.500 0.039 0.000 2.113 235 R HA -0.190 4.150 4.340 0.000 0.000 0.244 235 R C 2.147 178.453 176.300 0.010 0.000 1.142 235 R CA 2.142 58.258 56.100 0.027 0.000 0.953 235 R CB -0.424 29.894 30.300 0.031 0.000 0.860 235 R HN 0.331 nan 8.270 nan 0.000 0.438 236 L N 0.249 121.470 121.223 -0.004 0.000 2.027 236 L HA -0.194 4.146 4.340 0.000 0.000 0.206 236 L C 2.122 179.014 176.870 0.036 0.000 1.074 236 L CA 1.288 56.127 54.840 -0.002 0.000 0.745 236 L CB -0.617 41.419 42.059 -0.039 0.000 0.898 236 L HN 0.241 nan 8.230 nan 0.000 0.433 237 D N 0.313 120.739 120.400 0.043 0.000 2.117 237 D HA -0.157 4.483 4.640 0.000 0.000 0.197 237 D C 2.427 178.794 176.300 0.112 0.000 0.987 237 D CA 1.147 55.186 54.000 0.066 0.000 0.829 237 D CB -0.141 40.697 40.800 0.064 0.000 0.961 237 D HN 0.270 nan 8.370 nan 0.000 0.460 238 L N 0.304 121.603 121.223 0.127 0.000 2.012 238 L HA -0.193 4.147 4.340 0.000 0.000 0.210 238 L C 2.434 179.417 176.870 0.189 0.000 1.073 238 L CA 0.485 55.460 54.840 0.225 0.000 0.748 238 L CB -0.319 41.829 42.059 0.149 0.000 0.891 238 L HN 0.086 nan 8.230 nan 0.000 0.431 239 L N -0.096 121.180 121.223 0.090 0.000 2.043 239 L HA -0.218 4.122 4.340 0.000 0.000 0.212 239 L C 2.715 179.590 176.870 0.009 0.000 1.075 239 L CA 2.287 57.146 54.840 0.032 0.000 0.752 239 L CB -1.481 40.584 42.059 0.010 0.000 0.891 239 L HN 0.231 nan 8.230 nan 0.000 0.432 240 A N -1.328 121.507 122.820 0.026 0.000 1.930 240 A HA -0.102 4.218 4.320 0.000 0.000 0.215 240 A C 2.373 179.941 177.584 -0.026 0.000 1.176 240 A CA 1.448 53.485 52.037 0.001 0.000 0.632 240 A CB -0.518 18.495 19.000 0.022 0.000 0.819 240 A HN 0.534 nan 8.150 nan 0.000 0.445 241 S N -0.150 115.554 115.700 0.007 0.000 2.496 241 S HA 0.452 4.922 4.470 0.000 0.000 0.224 241 S C 1.073 175.499 174.600 -0.290 0.000 0.996 241 S CA 0.384 58.563 58.200 -0.036 0.000 0.927 241 S CB -0.642 62.632 63.200 0.123 0.000 0.774 241 S HN 0.841 nan 8.310 nan 0.000 0.524 242 A N 1.558 124.174 122.820 -0.340 0.000 2.483 242 A HA 0.300 4.620 4.320 0.000 0.000 0.238 242 A C 0.949 178.282 177.584 -0.418 0.000 1.070 242 A CA 0.229 51.842 52.037 -0.707 0.000 0.770 242 A CB -0.293 18.547 19.000 -0.265 0.000 1.008 242 A HN 0.605 nan 8.150 nan 0.000 0.497 243 H N 1.217 119.993 119.070 -0.489 0.000 2.352 243 H HA 0.193 4.749 4.556 0.000 0.000 0.299 243 H C 0.659 175.899 175.328 -0.148 0.000 1.097 243 H CA 2.257 58.159 56.048 -0.243 0.000 1.311 243 H CB 0.095 29.746 29.762 -0.186 0.000 1.377 243 H HN 0.948 nan 8.280 nan 0.000 0.504 244 A N -0.689 122.117 122.820 -0.023 0.000 2.612 244 A HA 0.533 4.853 4.320 0.000 0.000 0.293 244 A C -1.522 176.059 177.584 -0.006 0.000 1.075 244 A CA -0.562 51.461 52.037 -0.023 0.000 0.680 244 A CB 1.168 20.206 19.000 0.064 0.000 1.279 244 A HN 0.080 nan 8.150 nan 0.000 0.411 245 V N 1.325 121.220 119.914 -0.032 0.000 2.547 245 V HA 0.518 4.638 4.120 0.000 0.000 0.299 245 V C -0.490 175.575 176.094 -0.049 0.000 1.040 245 V CA -0.419 61.864 62.300 -0.029 0.000 0.913 245 V CB 1.493 33.275 31.823 -0.068 0.000 0.992 245 V HN 0.667 nan 8.190 nan 0.000 0.449 246 L N 4.580 125.791 121.223 -0.021 0.000 2.294 246 L HA 0.797 5.137 4.340 0.000 0.000 0.283 246 L C 0.209 177.066 176.870 -0.022 0.000 1.015 246 L CA -0.231 54.586 54.840 -0.038 0.000 0.831 246 L CB 1.310 43.392 42.059 0.039 0.000 1.217 246 L HN 0.755 nan 8.230 nan 0.000 0.420 250 Q N 1.126 121.066 119.800 0.234 0.000 2.345 250 Q HA 0.649 4.989 4.340 0.000 0.000 0.268 250 Q C -0.510 175.535 176.000 0.075 0.000 1.054 250 Q CA -0.748 55.134 55.803 0.133 0.000 0.835 250 Q CB 1.965 30.738 28.738 0.059 0.000 1.339 250 Q HN 0.849 nan 8.270 nan 0.000 0.447 251 A N 2.207 124.858 122.820 -0.281 0.000 2.915 251 A HA 0.444 4.764 4.320 0.000 0.000 0.292 251 A C 0.242 177.826 177.584 0.001 0.000 1.632 251 A CA -0.312 51.666 52.037 -0.099 0.000 1.337 251 A CB -0.793 18.072 19.000 -0.225 0.000 1.111 251 A HN 0.418 nan 8.150 nan 0.000 0.569 252 V N -0.938 119.090 119.914 0.190 0.000 3.126 252 V HA 0.845 4.965 4.120 0.000 0.000 0.314 252 V C 0.140 176.482 176.094 0.413 0.000 1.138 252 V CA -0.410 62.017 62.300 0.211 0.000 1.034 252 V CB 1.313 33.237 31.823 0.167 0.000 1.075 252 V HN 0.466 nan 8.190 nan 0.000 0.442 253 T N -0.214 114.502 114.554 0.269 0.000 2.893 253 T HA 0.913 5.264 4.350 0.000 0.000 0.279 253 T C 0.053 174.628 174.700 -0.208 0.000 0.991 253 T CA 0.349 62.570 62.100 0.203 0.000 0.950 253 T CB 1.154 70.043 68.868 0.035 0.000 1.223 253 T HN 1.963 nan 8.240 nan 0.000 0.585 254 G N 0.166 108.425 108.800 -0.901 0.000 2.321 254 G HA2 0.378 4.339 3.960 0.000 0.000 0.296 254 G HA3 0.378 4.339 3.960 0.000 0.000 0.296 254 G C -2.460 171.674 174.900 -1.277 0.000 1.287 254 G CA -0.390 43.856 45.100 -1.423 0.000 0.846 254 G HN 0.424 nan 8.290 nan 0.000 0.508 255 P HA -0.016 nan 4.420 nan 0.000 0.228 255 P C 1.405 178.577 177.300 -0.214 0.000 1.151 255 P CA 1.417 64.292 63.100 -0.375 0.000 0.770 255 P CB -0.134 31.478 31.700 -0.147 0.000 0.786 256 W N 0.748 122.103 121.300 0.091 0.000 2.425 256 W HA 0.285 4.945 4.660 0.000 0.000 0.277 256 W C 0.646 177.227 176.519 0.104 0.000 1.231 256 W CA 0.592 58.012 57.345 0.125 0.000 1.248 256 W CB -1.391 28.198 29.460 0.214 0.000 1.117 256 W HN 0.142 nan 8.180 nan 0.000 0.568 257 G N 0.962 109.665 108.800 -0.161 0.000 3.019 257 G HA2 0.408 4.368 3.960 0.000 0.000 0.686 257 G HA3 0.408 4.368 3.960 0.000 0.000 0.686 257 G C 0.253 175.312 174.900 0.266 0.000 1.056 257 G CA -0.350 44.762 45.100 0.021 0.000 0.774 257 G HN 1.713 nan 8.290 nan 0.000 0.583 258 G N 0.980 109.891 108.800 0.185 0.000 2.782 258 G HA2 0.191 4.151 3.960 0.000 0.000 0.228 258 G HA3 0.191 4.151 3.960 0.000 0.000 0.228 258 G C 0.094 175.266 174.900 0.454 0.000 1.372 258 G CA -0.310 44.957 45.100 0.278 0.000 0.862 258 G HN 1.749 nan 8.290 nan 0.000 0.547 259 I N 0.628 121.444 120.570 0.410 0.000 2.529 259 I HA 0.139 4.309 4.170 0.000 0.000 0.284 259 I C 1.217 177.575 176.117 0.402 0.000 1.082 259 I CA -0.484 61.057 61.300 0.403 0.000 1.406 259 I CB 0.934 39.080 38.000 0.243 0.000 1.405 259 I HN 0.636 nan 8.210 nan 0.000 0.548 260 W N 7.300 128.743 121.300 0.238 0.000 2.295 260 W HA 0.068 4.728 4.660 0.000 0.000 0.335 260 W C -0.722 175.667 176.519 -0.216 0.000 1.351 260 W CA -0.034 57.202 57.345 -0.182 0.000 1.273 260 W CB 1.063 30.381 29.460 -0.236 0.000 1.214 260 W HN 0.538 nan 8.180 nan 0.000 0.563 261 C N 7.733 126.354 119.300 -1.133 0.000 2.478 261 C HA 0.197 4.657 4.460 0.000 0.000 0.334 261 C C -0.204 174.201 174.990 -0.976 0.000 1.106 261 C CA -0.730 57.756 59.018 -0.886 0.000 1.363 261 C CB 0.065 27.113 27.740 -1.152 0.000 1.941 261 C HN 0.681 nan 8.230 nan 0.000 0.436 262 E N 6.877 126.745 120.200 -0.554 0.000 2.498 262 E HA 0.140 4.490 4.350 0.000 0.000 0.252 262 E C -1.590 174.857 176.600 -0.255 0.000 1.025 262 E CA -1.070 55.178 56.400 -0.254 0.000 0.938 262 E CB 0.963 30.722 29.700 0.098 0.000 0.947 262 E HN 0.545 nan 8.360 nan 0.000 0.478 263 P HA -0.038 nan 4.420 nan 0.000 0.215 263 P C 0.609 177.867 177.300 -0.070 0.000 1.157 263 P CA 1.894 64.902 63.100 -0.153 0.000 0.863 263 P CB 0.371 31.975 31.700 -0.161 0.000 0.787 264 G N -3.320 105.438 108.800 -0.070 0.000 2.524 264 G HA2 0.345 4.306 3.960 0.000 0.000 0.165 264 G HA3 0.345 4.306 3.960 0.000 0.000 0.165 264 G C 0.012 174.828 174.900 -0.140 0.000 1.427 264 G CA 0.530 45.581 45.100 -0.080 0.000 0.794 264 G HN 0.298 nan 8.290 nan 0.000 1.024 265 A N 0.488 123.243 122.820 -0.109 0.000 2.183 265 A HA -0.151 4.170 4.320 0.000 0.000 0.278 265 A C 1.475 178.932 177.584 -0.211 0.000 1.404 265 A CA 1.772 53.731 52.037 -0.131 0.000 0.737 265 A CB -2.355 16.573 19.000 -0.120 0.000 1.172 265 A HN 1.062 nan 8.150 nan 0.000 0.338 266 T N -0.160 114.281 114.554 -0.188 0.000 2.778 266 T HA -0.147 4.203 4.350 0.000 0.000 0.269 266 T C 1.798 176.345 174.700 -0.254 0.000 1.050 266 T CA 2.344 64.314 62.100 -0.215 0.000 1.137 266 T CB -0.261 68.517 68.868 -0.151 0.000 0.860 266 T HN 1.344 nan 8.240 nan 0.000 0.468 267 V N 0.897 120.676 119.914 -0.225 0.000 2.568 267 V HA -0.104 4.016 4.120 0.000 0.000 0.253 267 V C 2.445 178.392 176.094 -0.246 0.000 1.072 267 V CA 1.645 63.805 62.300 -0.234 0.000 1.084 267 V CB -0.371 31.318 31.823 -0.222 0.000 0.676 267 V HN 0.459 nan 8.190 nan 0.000 0.469 268 V N 0.768 120.518 119.914 -0.272 0.000 2.261 268 V HA -0.213 3.907 4.120 0.000 0.000 0.246 268 V C 2.715 178.628 176.094 -0.301 0.000 1.047 268 V CA 2.411 64.544 62.300 -0.278 0.000 1.015 268 V CB -0.880 30.741 31.823 -0.336 0.000 0.642 268 V HN 0.807 nan 8.190 nan 0.000 0.446 269 S N -0.313 115.107 115.700 -0.466 0.000 2.402 269 S HA -0.202 4.268 4.470 0.000 0.000 0.229 269 S C 1.781 176.221 174.600 -0.268 0.000 1.021 269 S CA 1.475 59.489 58.200 -0.310 0.000 0.974 269 S CB -0.455 62.513 63.200 -0.387 0.000 0.800 269 S HN 0.705 nan 8.310 nan 0.000 0.484 270 E N 1.905 121.865 120.200 -0.400 0.000 2.051 270 E HA -0.052 4.298 4.350 0.000 0.000 0.192 270 E C 2.533 178.890 176.600 -0.405 0.000 0.991 270 E CA 1.038 57.078 56.400 -0.600 0.000 0.799 270 E CB -0.467 28.943 29.700 -0.483 0.000 0.748 270 E HN 0.674 nan 8.360 nan 0.000 0.449 271 A N 1.684 124.358 122.820 -0.243 0.000 1.865 271 A HA -0.178 4.142 4.320 0.000 0.000 0.217 271 A C 2.412 179.925 177.584 -0.119 0.000 1.191 271 A CA 2.055 54.001 52.037 -0.152 0.000 0.623 271 A CB -0.775 18.154 19.000 -0.119 0.000 0.826 271 A HN 0.304 nan 8.150 nan 0.000 0.444 272 A N -1.099 121.676 122.820 -0.074 0.000 1.898 272 A HA 0.023 4.343 4.320 0.000 0.000 0.216 272 A C 2.262 179.823 177.584 -0.038 0.000 1.181 272 A CA 1.610 53.641 52.037 -0.010 0.000 0.620 272 A CB -1.042 18.037 19.000 0.131 0.000 0.819 272 A HN 0.713 nan 8.150 nan 0.000 0.442 273 V N 0.352 120.220 119.914 -0.077 0.000 2.913 273 V HA -0.123 3.997 4.120 0.000 0.000 0.260 273 V C 1.891 177.938 176.094 -0.079 0.000 1.098 273 V CA 2.210 64.455 62.300 -0.090 0.000 1.121 273 V CB -0.328 31.401 31.823 -0.158 0.000 0.714 273 V HN 0.519 nan 8.190 nan 0.000 0.487 274 S N 0.173 115.809 115.700 -0.106 0.000 2.631 274 S HA 0.315 4.785 4.470 0.000 0.000 0.217 274 S C 1.294 175.872 174.600 -0.035 0.000 0.958 274 S CA 0.589 58.770 58.200 -0.031 0.000 0.920 274 S CB 0.320 63.509 63.200 -0.017 0.000 0.776 274 S HN 1.049 nan 8.310 nan 0.000 0.517 275 G N 1.653 110.424 108.800 -0.048 0.000 2.160 275 G HA2 -0.220 3.741 3.960 0.000 0.000 0.244 275 G HA3 -0.220 3.741 3.960 0.000 0.000 0.244 275 G C -0.044 174.811 174.900 -0.074 0.000 1.022 275 G CA 0.135 45.203 45.100 -0.053 0.000 0.741 275 G HN 0.444 nan 8.290 nan 0.000 0.508 276 T N 2.374 116.881 114.554 -0.078 0.000 2.840 276 T HA 0.622 4.972 4.350 0.000 0.000 0.287 276 T C -2.224 172.426 174.700 -0.083 0.000 0.991 276 T CA -0.842 61.200 62.100 -0.097 0.000 0.964 276 T CB 3.255 72.065 68.868 -0.096 0.000 0.954 276 T HN 0.174 nan 8.240 nan 0.000 0.438 277 P HA 0.473 nan 4.420 nan 0.000 0.277 277 P C -1.050 176.211 177.300 -0.065 0.000 1.271 277 P CA -0.477 62.581 63.100 -0.070 0.000 0.795 277 P CB 0.877 32.528 31.700 -0.083 0.000 1.101 278 V N 0.388 120.269 119.914 -0.054 0.000 2.638 278 V HA 0.231 4.351 4.120 0.000 0.000 0.306 278 V C 0.063 176.101 176.094 -0.093 0.000 1.052 278 V CA -0.795 61.462 62.300 -0.071 0.000 0.885 278 V CB 2.175 33.960 31.823 -0.063 0.000 0.999 278 V HN 0.230 nan 8.190 nan 0.000 0.424 279 V N 3.812 123.638 119.914 -0.147 0.000 2.394 279 V HA 0.890 5.010 4.120 0.000 0.000 0.282 279 V C 0.694 176.643 176.094 -0.241 0.000 1.031 279 V CA 0.192 62.341 62.300 -0.252 0.000 0.881 279 V CB 1.329 32.844 31.823 -0.513 0.000 0.982 279 V HN 1.036 nan 8.190 nan 0.000 0.451 280 G N 2.562 111.249 108.800 -0.188 0.000 2.733 280 G HA2 0.683 4.643 3.960 0.000 0.000 0.288 280 G HA3 0.683 4.643 3.960 0.000 0.000 0.288 280 G C -0.257 174.578 174.900 -0.109 0.000 1.373 280 G CA -0.098 44.924 45.100 -0.129 0.000 0.895 280 G HN 0.738 nan 8.290 nan 0.000 0.479 281 T N -2.517 112.004 114.554 -0.055 0.000 2.732 281 T HA 0.464 4.814 4.350 0.000 0.000 0.287 281 T C 1.399 176.032 174.700 -0.113 0.000 0.993 281 T CA 0.451 62.490 62.100 -0.102 0.000 0.966 281 T CB 1.296 70.145 68.868 -0.031 0.000 1.047 281 T HN 1.066 nan 8.240 nan 0.000 0.527 282 G N -0.233 108.441 108.800 -0.211 0.000 3.284 282 G HA2 0.085 4.045 3.960 0.000 0.000 0.236 282 G HA3 0.085 4.045 3.960 0.000 0.000 0.236 282 G C 0.520 175.408 174.900 -0.020 0.000 1.158 282 G CA -0.548 44.483 45.100 -0.115 0.000 0.774 282 G HN 0.833 nan 8.290 nan 0.000 0.545 283 N N 1.345 120.089 118.700 0.073 0.000 2.447 283 N HA 0.217 4.958 4.740 0.000 0.000 0.263 283 N C 1.439 176.992 175.510 0.072 0.000 1.226 283 N CA 1.254 54.426 53.050 0.203 0.000 0.906 283 N CB 0.627 39.330 38.487 0.360 0.000 1.060 283 N HN 0.291 nan 8.380 nan 0.000 0.468 284 G N 3.212 112.016 108.800 0.006 0.000 2.651 284 G HA2 -0.437 3.523 3.960 0.000 0.000 0.315 284 G HA3 -0.437 3.523 3.960 0.000 0.000 0.315 284 G C 1.461 176.332 174.900 -0.047 0.000 1.258 284 G CA 0.911 45.959 45.100 -0.086 0.000 1.002 284 G HN 0.982 nan 8.290 nan 0.000 0.551 285 C N 0.927 120.192 119.300 -0.059 0.000 2.419 285 C HA 0.311 4.771 4.460 0.000 0.000 0.283 285 C C 2.955 177.926 174.990 -0.031 0.000 1.373 285 C CA 1.477 60.470 59.018 -0.041 0.000 1.781 285 C CB -1.814 25.890 27.740 -0.060 0.000 1.886 285 C HN 0.581 nan 8.230 nan 0.000 0.520 286 L N 1.824 123.033 121.223 -0.023 0.000 2.079 286 L HA -0.119 4.221 4.340 0.000 0.000 0.210 286 L C 3.235 180.097 176.870 -0.013 0.000 1.081 286 L CA 1.667 56.493 54.840 -0.023 0.000 0.752 286 L CB -0.943 41.111 42.059 -0.008 0.000 0.896 286 L HN 0.417 nan 8.230 nan 0.000 0.433 287 A N -0.072 122.742 122.820 -0.010 0.000 1.986 287 A HA -0.250 4.070 4.320 0.000 0.000 0.220 287 A C 2.170 179.760 177.584 0.011 0.000 1.171 287 A CA 2.029 54.062 52.037 -0.007 0.000 0.640 287 A CB -0.386 18.610 19.000 -0.007 0.000 0.811 287 A HN 0.532 nan 8.150 nan 0.000 0.451 288 E N -0.937 119.276 120.200 0.021 0.000 2.190 288 E HA 0.039 4.389 4.350 0.000 0.000 0.191 288 E C 1.888 178.548 176.600 0.100 0.000 0.978 288 E CA 1.102 57.531 56.400 0.048 0.000 0.839 288 E CB -0.058 29.668 29.700 0.044 0.000 0.787 288 E HN 0.909 nan 8.360 nan 0.000 0.473 289 I N -3.295 117.334 120.570 0.100 0.000 3.883 289 I HA 0.068 4.238 4.170 0.000 0.000 0.305 289 I C 1.962 178.201 176.117 0.202 0.000 1.247 289 I CA 0.035 61.468 61.300 0.221 0.000 1.350 289 I CB 0.045 38.077 38.000 0.053 0.000 1.194 289 I HN -0.187 nan 8.210 nan 0.000 0.441 290 V N 2.591 122.548 119.914 0.072 0.000 2.332 290 V HA -0.094 4.026 4.120 0.000 0.000 0.248 290 V C -0.178 175.946 176.094 0.050 0.000 1.055 290 V CA 2.336 64.661 62.300 0.041 0.000 1.038 290 V CB -1.978 29.835 31.823 -0.017 0.000 0.651 290 V HN 0.342 nan 8.190 nan 0.000 0.450 291 P HA -0.061 nan 4.420 nan 0.000 0.222 291 P C 1.803 179.118 177.300 0.025 0.000 1.147 291 P CA 1.290 64.403 63.100 0.022 0.000 0.790 291 P CB -0.076 31.633 31.700 0.014 0.000 0.780 292 S N -0.863 114.872 115.700 0.057 0.000 2.447 292 S HA -0.044 4.426 4.470 0.000 0.000 0.233 292 S C 1.436 176.036 174.600 -0.000 0.000 1.006 292 S CA 1.388 59.594 58.200 0.010 0.000 0.957 292 S CB -0.540 62.653 63.200 -0.011 0.000 0.773 292 S HN 0.162 nan 8.310 nan 0.000 0.507 293 V N -3.042 116.908 119.914 0.059 0.000 3.199 293 V HA 0.789 4.909 4.120 0.000 0.000 0.331 293 V C 0.368 176.469 176.094 0.011 0.000 1.446 293 V CA 0.144 62.470 62.300 0.043 0.000 1.120 293 V CB 0.061 31.963 31.823 0.132 0.000 1.051 293 V HN 0.354 nan 8.190 nan 0.000 0.495 294 G N 0.406 109.207 108.800 0.001 0.000 2.564 294 G HA2 0.385 4.345 3.960 0.000 0.000 0.139 294 G HA3 0.385 4.345 3.960 0.000 0.000 0.139 294 G C -1.503 173.386 174.900 -0.018 0.000 1.147 294 G CA 0.189 45.279 45.100 -0.018 0.000 1.031 294 G HN 0.505 nan 8.290 nan 0.000 0.482 295 E N -0.725 119.455 120.200 -0.034 0.000 2.321 295 E HA 0.554 4.904 4.350 0.000 0.000 0.278 295 E C -1.215 175.348 176.600 -0.060 0.000 0.902 295 E CA -0.674 55.707 56.400 -0.032 0.000 0.758 295 E CB 2.658 32.349 29.700 -0.015 0.000 1.213 295 E HN 0.372 nan 8.360 nan 0.000 0.426 296 V N 4.011 123.898 119.914 -0.045 0.000 2.583 296 V HA 0.314 4.434 4.120 0.000 0.000 0.287 296 V C 0.347 176.415 176.094 -0.044 0.000 1.051 296 V CA -0.211 62.053 62.300 -0.060 0.000 1.010 296 V CB 0.969 32.761 31.823 -0.052 0.000 0.988 296 V HN 0.509 nan 8.190 nan 0.000 0.478 297 V N 2.254 122.135 119.914 -0.054 0.000 3.113 297 V HA 0.980 5.100 4.120 0.000 0.000 0.316 297 V C 0.524 176.637 176.094 0.033 0.000 1.125 297 V CA -0.453 61.873 62.300 0.044 0.000 1.026 297 V CB 1.442 33.323 31.823 0.097 0.000 1.080 297 V HN 0.898 nan 8.190 nan 0.000 0.444 298 G N -0.434 108.439 108.800 0.122 0.000 2.664 298 G HA2 0.361 4.321 3.960 0.000 0.000 0.242 298 G HA3 0.361 4.321 3.960 0.000 0.000 0.242 298 G C -0.724 174.215 174.900 0.064 0.000 1.225 298 G CA -0.095 45.018 45.100 0.021 0.000 0.849 298 G HN 0.652 nan 8.290 nan 0.000 0.581 299 Y N 0.288 120.636 120.300 0.080 0.000 2.335 299 Y HA 0.425 4.975 4.550 0.000 0.000 0.348 299 Y C 1.323 177.205 175.900 -0.031 0.000 1.280 299 Y CA 0.644 58.782 58.100 0.064 0.000 1.504 299 Y CB 0.430 38.925 38.460 0.058 0.000 1.366 299 Y HN 1.228 nan 8.280 nan 0.000 0.621 300 G N 0.146 109.063 108.800 0.194 0.000 2.725 300 G HA2 -0.177 3.783 3.960 0.000 0.000 0.220 300 G HA3 -0.177 3.783 3.960 0.000 0.000 0.220 300 G C 0.355 175.187 174.900 -0.113 0.000 1.357 300 G CA -0.115 44.998 45.100 0.022 0.000 0.866 300 G HN 1.213 nan 8.290 nan 0.000 0.548 301 T N -3.110 111.357 114.554 -0.144 0.000 3.085 301 T HA 0.352 4.702 4.350 0.000 0.000 0.264 301 T C 0.143 174.702 174.700 -0.235 0.000 1.019 301 T CA 0.936 62.979 62.100 -0.096 0.000 0.910 301 T CB 0.271 69.209 68.868 0.116 0.000 1.059 301 T HN 0.519 nan 8.240 nan 0.000 0.542 302 D N 2.071 122.219 120.400 -0.420 0.000 2.524 302 D HA 0.254 4.894 4.640 0.000 0.000 0.222 302 D C -1.161 174.956 176.300 -0.304 0.000 1.142 302 D CA -0.263 53.602 54.000 -0.224 0.000 0.973 302 D CB 0.129 40.859 40.800 -0.116 0.000 1.025 302 D HN 0.318 nan 8.370 nan 0.000 0.519 303 F N 1.163 121.170 119.950 0.095 0.000 2.411 303 F HA 0.361 4.888 4.527 0.000 0.000 0.352 303 F C 0.895 176.712 175.800 0.027 0.000 1.123 303 F CA -1.189 56.855 58.000 0.074 0.000 1.044 303 F CB 1.317 40.359 39.000 0.070 0.000 1.135 303 F HN 0.173 nan 8.300 nan 0.000 0.461 304 A N 6.129 129.059 122.820 0.183 0.000 2.522 304 A HA 0.243 4.563 4.320 0.000 0.000 0.256 304 A C -1.604 176.015 177.584 0.058 0.000 1.086 304 A CA -0.934 51.161 52.037 0.098 0.000 0.763 304 A CB -0.086 18.958 19.000 0.074 0.000 1.024 304 A HN 0.597 nan 8.150 nan 0.000 0.502 305 P HA -0.239 nan 4.420 nan 0.000 0.215 305 P C 1.255 178.515 177.300 -0.067 0.000 1.157 305 P CA 1.669 64.732 63.100 -0.062 0.000 0.874 305 P CB 0.039 31.701 31.700 -0.063 0.000 0.790 306 D N 0.231 120.614 120.400 -0.029 0.000 2.103 306 D HA -0.247 4.393 4.640 0.000 0.000 0.190 306 D C 1.839 178.131 176.300 -0.014 0.000 0.997 306 D CA 1.541 55.528 54.000 -0.022 0.000 0.833 306 D CB -0.969 39.827 40.800 -0.006 0.000 0.961 306 D HN 0.207 nan 8.370 nan 0.000 0.447 307 E N 0.659 120.867 120.200 0.013 0.000 2.049 307 E HA -0.195 4.155 4.350 0.000 0.000 0.198 307 E C 2.292 178.908 176.600 0.027 0.000 1.007 307 E CA 1.594 58.020 56.400 0.042 0.000 0.809 307 E CB -0.226 29.526 29.700 0.087 0.000 0.749 307 E HN 0.436 nan 8.360 nan 0.000 0.450 308 A N 1.102 123.895 122.820 -0.046 0.000 1.865 308 A HA -0.244 4.076 4.320 0.000 0.000 0.217 308 A C 2.137 179.596 177.584 -0.208 0.000 1.191 308 A CA 1.847 53.735 52.037 -0.248 0.000 0.623 308 A CB -0.604 18.009 19.000 -0.646 0.000 0.826 308 A HN 0.194 nan 8.150 nan 0.000 0.444 309 R N -1.000 119.393 120.500 -0.179 0.000 2.096 309 R HA -0.126 4.214 4.340 0.000 0.000 0.235 309 R C 2.253 178.526 176.300 -0.045 0.000 1.127 309 R CA 1.207 57.227 56.100 -0.132 0.000 0.968 309 R CB -0.139 30.088 30.300 -0.122 0.000 0.861 309 R HN 0.361 nan 8.270 nan 0.000 0.440 310 R N -0.352 120.138 120.500 -0.017 0.000 2.073 310 R HA -0.022 4.318 4.340 0.000 0.000 0.229 310 R C 2.207 178.534 176.300 0.045 0.000 1.120 310 R CA 1.612 57.721 56.100 0.014 0.000 0.967 310 R CB -1.071 29.238 30.300 0.016 0.000 0.862 310 R HN 0.231 nan 8.270 nan 0.000 0.436 311 T N 2.482 117.081 114.554 0.074 0.000 2.653 311 T HA -0.177 4.173 4.350 0.000 0.000 0.268 311 T C 1.896 176.674 174.700 0.131 0.000 1.035 311 T CA 1.579 63.752 62.100 0.120 0.000 1.154 311 T CB -0.304 68.695 68.868 0.219 0.000 0.862 311 T HN 0.060 nan 8.240 nan 0.000 0.441 312 L N 0.767 122.083 121.223 0.155 0.000 2.027 312 L HA 0.118 4.458 4.340 0.000 0.000 0.206 312 L C 2.555 179.515 176.870 0.150 0.000 1.074 312 L CA 1.821 56.764 54.840 0.173 0.000 0.745 312 L CB -0.718 41.429 42.059 0.146 0.000 0.898 312 L HN 0.231 nan 8.230 nan 0.000 0.433 313 A N -1.080 121.797 122.820 0.094 0.000 2.066 313 A HA 0.063 4.383 4.320 0.000 0.000 0.218 313 A C 2.090 179.706 177.584 0.053 0.000 1.157 313 A CA 1.035 53.122 52.037 0.084 0.000 0.670 313 A CB -1.098 17.926 19.000 0.041 0.000 0.804 313 A HN 0.494 nan 8.150 nan 0.000 0.453 314 G N -0.716 108.110 108.800 0.044 0.000 2.985 314 G HA2 0.340 4.300 3.960 0.000 0.000 0.209 314 G HA3 0.340 4.300 3.960 0.000 0.000 0.209 314 G C 0.512 175.420 174.900 0.013 0.000 1.165 314 G CA -0.348 44.767 45.100 0.024 0.000 0.776 314 G HN 0.395 nan 8.290 nan 0.000 0.541 315 L N 1.646 122.878 121.223 0.015 0.000 2.467 315 L HA 0.219 4.559 4.340 0.000 0.000 0.270 315 L C -1.274 175.576 176.870 -0.034 0.000 1.205 315 L CA -1.585 53.248 54.840 -0.011 0.000 0.828 315 L CB 0.305 42.351 42.059 -0.021 0.000 1.101 315 L HN 0.035 nan 8.230 nan 0.000 0.479 316 P HA 0.106 nan 4.420 nan 0.000 0.270 316 P C -0.803 176.457 177.300 -0.066 0.000 1.223 316 P CA -0.394 62.678 63.100 -0.047 0.000 0.785 316 P CB 0.690 32.363 31.700 -0.044 0.000 0.923 317 A N 1.539 124.321 122.820 -0.063 0.000 2.246 317 A HA 0.312 4.632 4.320 0.000 0.000 0.291 317 A C 1.827 179.368 177.584 -0.071 0.000 1.103 317 A CA -0.119 51.874 52.037 -0.073 0.000 0.844 317 A CB -0.346 18.620 19.000 -0.058 0.000 1.136 317 A HN 0.506 nan 8.150 nan 0.000 0.500 318 S N 0.044 115.699 115.700 -0.074 0.000 2.365 318 S HA -0.185 4.285 4.470 0.000 0.000 0.225 318 S C 1.406 175.975 174.600 -0.052 0.000 1.039 318 S CA 2.106 60.267 58.200 -0.065 0.000 1.033 318 S CB -0.469 62.695 63.200 -0.060 0.000 0.887 318 S HN 0.773 nan 8.310 nan 0.000 0.447 319 D N 0.692 121.064 120.400 -0.047 0.000 2.117 319 D HA -0.094 4.546 4.640 0.000 0.000 0.197 319 D C 1.995 178.266 176.300 -0.049 0.000 0.987 319 D CA 1.088 55.063 54.000 -0.042 0.000 0.829 319 D CB -0.391 40.387 40.800 -0.037 0.000 0.961 319 D HN 0.555 nan 8.370 nan 0.000 0.460 320 E N 0.363 120.532 120.200 -0.052 0.000 2.051 320 E HA -0.170 4.180 4.350 0.000 0.000 0.192 320 E C 2.117 178.675 176.600 -0.069 0.000 0.991 320 E CA 1.721 58.085 56.400 -0.059 0.000 0.799 320 E CB 0.134 29.801 29.700 -0.054 0.000 0.748 320 E HN 0.216 nan 8.360 nan 0.000 0.449 321 V N -0.794 119.083 119.914 -0.061 0.000 2.548 321 V HA -0.112 4.008 4.120 0.000 0.000 0.249 321 V C 2.453 178.513 176.094 -0.056 0.000 1.055 321 V CA 1.895 64.162 62.300 -0.055 0.000 1.065 321 V CB -0.692 31.109 31.823 -0.037 0.000 0.681 321 V HN 0.147 nan 8.190 nan 0.000 0.462 322 R N 0.682 121.151 120.500 -0.052 0.000 2.066 322 R HA -0.126 4.214 4.340 0.000 0.000 0.232 322 R C 2.638 178.901 176.300 -0.062 0.000 1.131 322 R CA 1.854 57.928 56.100 -0.045 0.000 0.955 322 R CB -0.539 29.741 30.300 -0.033 0.000 0.851 322 R HN 0.577 nan 8.270 nan 0.000 0.432 323 R N 0.087 120.544 120.500 -0.073 0.000 2.143 323 R HA -0.267 4.074 4.340 0.000 0.000 0.239 323 R C 2.095 178.308 176.300 -0.145 0.000 1.126 323 R CA 2.369 58.416 56.100 -0.089 0.000 0.927 323 R CB -0.690 29.563 30.300 -0.079 0.000 0.860 323 R HN 0.372 nan 8.270 nan 0.000 0.433 324 A N 0.302 123.016 122.820 -0.176 0.000 1.917 324 A HA -0.183 4.137 4.320 0.000 0.000 0.219 324 A C 2.407 179.705 177.584 -0.476 0.000 1.182 324 A CA 2.163 54.021 52.037 -0.298 0.000 0.633 324 A CB -0.967 17.868 19.000 -0.274 0.000 0.819 324 A HN 0.660 nan 8.150 nan 0.000 0.448 325 A N -0.803 121.821 122.820 -0.327 0.000 1.902 325 A HA 0.038 4.358 4.320 0.000 0.000 0.217 325 A C 2.246 179.739 177.584 -0.152 0.000 1.181 325 A CA 1.794 53.685 52.037 -0.243 0.000 0.623 325 A CB -0.845 18.218 19.000 0.105 0.000 0.818 325 A HN 0.406 nan 8.150 nan 0.000 0.443 326 V N -0.134 119.718 119.914 -0.102 0.000 2.307 326 V HA -0.226 3.894 4.120 0.000 0.000 0.245 326 V C 2.590 178.626 176.094 -0.098 0.000 1.045 326 V CA 2.026 64.302 62.300 -0.039 0.000 1.024 326 V CB -0.829 30.988 31.823 -0.009 0.000 0.651 326 V HN 0.496 nan 8.190 nan 0.000 0.449 327 R N -0.391 120.009 120.500 -0.166 0.000 2.103 327 R HA -0.155 4.185 4.340 0.000 0.000 0.242 327 R C 2.189 178.347 176.300 -0.237 0.000 1.142 327 R CA 1.677 57.669 56.100 -0.180 0.000 0.960 327 R CB -0.347 29.836 30.300 -0.195 0.000 0.858 327 R HN 0.445 nan 8.270 nan 0.000 0.439 328 L N -2.026 118.929 121.223 -0.446 0.000 2.253 328 L HA -0.002 4.338 4.340 0.000 0.000 0.205 328 L C 1.377 178.041 176.870 -0.343 0.000 1.078 328 L CA 0.386 54.876 54.840 -0.583 0.000 0.805 328 L CB -0.016 41.323 42.059 -1.200 0.000 0.963 328 L HN 0.287 nan 8.230 nan 0.000 0.459 329 W N 0.327 121.621 121.300 -0.010 0.000 2.702 329 W HA 0.411 5.071 4.660 0.000 0.000 0.369 329 W C 0.845 177.388 176.519 0.040 0.000 0.987 329 W CA -0.828 56.521 57.345 0.007 0.000 1.702 329 W CB -0.926 28.526 29.460 -0.013 0.000 1.138 329 W HN -0.099 nan 8.180 nan 0.000 0.552 330 G N 1.955 110.850 108.800 0.160 0.000 2.391 330 G HA2 -0.122 3.838 3.960 0.000 0.000 0.234 330 G HA3 -0.122 3.838 3.960 0.000 0.000 0.234 330 G C 1.243 176.274 174.900 0.220 0.000 1.284 330 G CA 0.363 45.574 45.100 0.185 0.000 0.873 330 G HN 0.374 nan 8.290 nan 0.000 0.549 331 H N 1.293 120.435 119.070 0.120 0.000 2.390 331 H HA -0.142 4.415 4.556 0.000 0.000 0.298 331 H C 1.997 177.395 175.328 0.116 0.000 1.106 331 H CA 1.842 57.967 56.048 0.129 0.000 1.297 331 H CB -0.706 29.131 29.762 0.126 0.000 1.375 331 H HN 0.224 nan 8.280 nan 0.000 0.509 332 V N 0.872 120.536 119.914 -0.418 0.000 2.407 332 V HA -0.178 3.942 4.120 0.000 0.000 0.245 332 V C 2.908 178.946 176.094 -0.094 0.000 1.041 332 V CA 1.869 63.983 62.300 -0.310 0.000 1.040 332 V CB -0.726 30.879 31.823 -0.364 0.000 0.671 332 V HN 0.531 nan 8.190 nan 0.000 0.455 333 T N 0.035 114.555 114.554 -0.057 0.000 2.720 333 T HA -0.158 4.192 4.350 0.000 0.000 0.268 333 T C 1.825 176.526 174.700 0.003 0.000 1.037 333 T CA 1.624 63.711 62.100 -0.023 0.000 1.144 333 T CB -0.170 68.685 68.868 -0.022 0.000 0.864 333 T HN 0.200 nan 8.240 nan 0.000 0.444 334 I N 1.478 122.083 120.570 0.059 0.000 2.286 334 I HA 0.031 4.201 4.170 0.000 0.000 0.245 334 I C 2.986 179.193 176.117 0.150 0.000 1.104 334 I CA 1.177 62.535 61.300 0.095 0.000 1.397 334 I CB -1.817 36.304 38.000 0.202 0.000 1.072 334 I HN 0.292 nan 8.210 nan 0.000 0.417 335 A N 1.425 124.348 122.820 0.171 0.000 1.908 335 A HA -0.234 4.086 4.320 0.000 0.000 0.218 335 A C 2.241 179.868 177.584 0.072 0.000 1.181 335 A CA 1.977 54.125 52.037 0.185 0.000 0.627 335 A CB -0.750 18.337 19.000 0.145 0.000 0.818 335 A HN 0.668 nan 8.150 nan 0.000 0.445 336 E N -0.287 119.924 120.200 0.020 0.000 2.152 336 E HA -0.190 4.160 4.350 0.000 0.000 0.192 336 E C 2.038 178.591 176.600 -0.079 0.000 0.983 336 E CA 0.868 57.257 56.400 -0.018 0.000 0.818 336 E CB -0.337 29.358 29.700 -0.008 0.000 0.758 336 E HN 0.601 nan 8.360 nan 0.000 0.467 337 R N -0.174 120.264 120.500 -0.102 0.000 2.083 337 R HA -0.144 4.197 4.340 0.000 0.000 0.237 337 R C 2.117 178.243 176.300 -0.290 0.000 1.137 337 R CA 1.947 57.928 56.100 -0.197 0.000 0.951 337 R CB -0.507 29.651 30.300 -0.237 0.000 0.851 337 R HN 0.245 nan 8.270 nan 0.000 0.434 338 Y N 0.300 120.467 120.300 -0.223 0.000 2.128 338 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 338 Y C 2.405 177.743 175.900 -0.937 0.000 1.154 338 Y CA 1.194 59.017 58.100 -0.463 0.000 1.149 338 Y CB -0.643 37.602 38.460 -0.359 0.000 0.976 338 Y HN -0.170 nan 8.280 nan 0.000 0.505 339 V N 0.138 119.676 119.914 -0.625 0.000 2.332 339 V HA -0.330 3.790 4.120 0.000 0.000 0.248 339 V C 2.312 178.269 176.094 -0.228 0.000 1.055 339 V CA 2.213 64.189 62.300 -0.540 0.000 1.038 339 V CB -0.625 31.059 31.823 -0.232 0.000 0.651 339 V HN 0.449 nan 8.190 nan 0.000 0.450 340 E N -0.293 119.810 120.200 -0.161 0.000 2.097 340 E HA -0.287 4.063 4.350 0.000 0.000 0.196 340 E C 2.298 178.874 176.600 -0.040 0.000 1.000 340 E CA 1.513 57.865 56.400 -0.079 0.000 0.804 340 E CB -0.016 29.630 29.700 -0.091 0.000 0.740 340 E HN 0.574 nan 8.360 nan 0.000 0.454 341 Q N -0.491 119.267 119.800 -0.070 0.000 2.119 341 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 341 Q C 2.094 178.258 176.000 0.273 0.000 0.972 341 Q CA 1.037 56.887 55.803 0.078 0.000 0.847 341 Q CB -0.533 28.242 28.738 0.061 0.000 0.903 341 Q HN 0.471 nan 8.270 nan 0.000 0.433 342 Y N 1.234 121.581 120.300 0.078 0.000 2.114 342 Y HA -0.162 4.388 4.550 0.000 0.000 0.282 342 Y C 2.366 178.295 175.900 0.049 0.000 1.165 342 Y CA 0.917 59.042 58.100 0.041 0.000 1.148 342 Y CB -0.827 37.630 38.460 -0.005 0.000 0.972 342 Y HN 0.144 nan 8.280 nan 0.000 0.504 343 R N -0.022 120.600 120.500 0.203 0.000 2.120 343 R HA -0.157 4.183 4.340 0.000 0.000 0.234 343 R C 2.412 178.784 176.300 0.120 0.000 1.123 343 R CA 1.231 57.409 56.100 0.129 0.000 0.975 343 R CB -0.378 29.974 30.300 0.087 0.000 0.866 343 R HN 0.331 nan 8.270 nan 0.000 0.446 344 R N 1.328 121.912 120.500 0.140 0.000 2.083 344 R HA -0.140 4.200 4.340 0.000 0.000 0.237 344 R C 2.174 178.585 176.300 0.185 0.000 1.137 344 R CA 1.415 57.612 56.100 0.162 0.000 0.951 344 R CB -0.304 30.115 30.300 0.198 0.000 0.851 344 R HN 0.165 nan 8.270 nan 0.000 0.434 345 L N 0.621 121.969 121.223 0.209 0.000 2.056 345 L HA -0.167 4.173 4.340 0.000 0.000 0.207 345 L C 2.502 179.416 176.870 0.073 0.000 1.078 345 L CA 1.078 55.990 54.840 0.120 0.000 0.749 345 L CB -0.370 41.736 42.059 0.078 0.000 0.901 345 L HN 0.260 nan 8.230 nan 0.000 0.433 346 L N -0.256 121.016 121.223 0.083 0.000 2.131 346 L HA -0.183 4.157 4.340 0.000 0.000 0.210 346 L C 2.573 179.474 176.870 0.051 0.000 1.092 346 L CA 1.050 55.925 54.840 0.058 0.000 0.759 346 L CB -0.632 41.466 42.059 0.066 0.000 0.903 346 L HN 0.244 nan 8.230 nan 0.000 0.435 347 A N -0.572 122.286 122.820 0.063 0.000 2.235 347 A HA 0.255 4.575 4.320 0.000 0.000 0.208 347 A C 1.716 179.328 177.584 0.046 0.000 1.172 347 A CA 0.826 52.895 52.037 0.052 0.000 0.786 347 A CB -0.486 18.547 19.000 0.056 0.000 0.804 347 A HN 0.552 nan 8.150 nan 0.000 0.479 348 G N -2.490 106.338 108.800 0.046 0.000 2.144 348 G HA2 0.142 4.103 3.960 0.000 0.000 0.218 348 G HA3 0.142 4.103 3.960 0.000 0.000 0.218 348 G C 0.327 175.253 174.900 0.044 0.000 0.988 348 G CA 0.193 45.314 45.100 0.034 0.000 0.659 348 G HN 1.516 nan 8.290 nan 0.000 0.522 349 A N -0.645 122.221 122.820 0.076 0.000 2.302 349 A HA 0.914 5.234 4.320 0.000 0.000 0.285 349 A C 0.405 178.056 177.584 0.112 0.000 1.105 349 A CA 0.847 52.950 52.037 0.110 0.000 0.816 349 A CB 1.457 20.550 19.000 0.155 0.000 1.067 349 A HN 1.190 nan 8.150 nan 0.000 0.489 350 T N -0.171 114.457 114.554 0.123 0.000 2.865 350 T HA 0.723 5.073 4.350 0.000 0.000 0.294 350 T C -1.785 173.050 174.700 0.225 0.000 1.119 350 T CA -0.158 61.953 62.100 0.020 0.000 1.007 350 T CB 0.873 69.694 68.868 -0.078 0.000 1.225 350 T HN 1.413 nan 8.240 nan 0.000 0.515 351 W N 0.185 121.506 121.300 0.034 0.000 3.005 351 W HA 0.806 5.466 4.660 0.000 0.000 0.343 351 W C -1.512 175.035 176.519 0.048 0.000 1.243 351 W CA -0.785 56.583 57.345 0.038 0.000 1.186 351 W CB 0.336 29.820 29.460 0.040 0.000 1.453 351 W HN 0.678 nan 8.180 nan 0.000 0.575 352 K N 0.000 120.587 120.400 0.312 0.000 2.780 352 K HA 0.000 4.320 4.320 0.000 0.000 0.191 352 K CA 0.000 56.430 56.287 0.239 0.000 0.838 352 K CB 0.000 32.561 32.500 0.102 0.000 1.064 352 K HN 0.000 nan 8.250 nan 0.000 0.543