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 1r2c_1_H DATA FIRST_RESID 2 DATA SEQUENCE YHGALAQHLD IAQLVWYAQW LVIWTVVLLY LRREDRREGY PLVEPLGLVK DATA SEQUENCE LAPEDGQVYE LPYPKTFVLP HGGTVTVPRR RPETRELKLA QTDGFEGAPL DATA SEQUENCE QPTGNPLVDA VGPASYAERA EVVDATVDGK AKIVPLRVAT DFSIAEGDVD DATA SEQUENCE PRGLPVVAAD GVEAGTVTDL WVDRSEHYFR YLELSVAGSA RTALIPLGFC DATA SEQUENCE DVKKDKIVVT SILSEQFANV PRLQSRDQIT LREEDKVSAY YAGGLLYATP DATA SEQUENCE ERAESLL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.830 175.900 -0.117 0.000 1.272 2 Y CA 0.000 58.035 58.100 -0.108 0.000 1.940 2 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 3 H N 1.386 120.557 119.070 0.167 0.000 2.764 3 H HA 0.366 4.925 4.556 0.005 0.000 0.341 3 H C 1.228 176.613 175.328 0.095 0.000 1.072 3 H CA 1.877 57.983 56.048 0.096 0.000 1.444 3 H CB 1.132 30.936 29.762 0.071 0.000 1.458 3 H HN 0.998 nan 8.280 nan 0.000 0.572 4 G N 1.928 110.840 108.800 0.185 0.000 2.284 4 G HA2 -0.308 3.655 3.960 0.005 0.000 0.247 4 G HA3 -0.308 3.655 3.960 0.005 0.000 0.247 4 G C 0.594 175.553 174.900 0.098 0.000 1.012 4 G CA 0.130 45.304 45.100 0.123 0.000 0.618 4 G HN 0.928 nan 8.290 nan 0.000 0.521 5 A N 0.616 123.502 122.820 0.109 0.000 2.511 5 A HA 0.666 4.990 4.320 0.005 0.000 0.242 5 A C 0.656 178.279 177.584 0.065 0.000 1.069 5 A CA 0.706 52.797 52.037 0.089 0.000 0.763 5 A CB 0.211 19.295 19.000 0.139 0.000 1.001 5 A HN 0.925 nan 8.150 nan 0.000 0.498 6 L N 0.840 122.095 121.223 0.054 0.000 2.177 6 L HA 0.662 5.005 4.340 0.005 0.000 0.255 6 L C 1.457 178.347 176.870 0.033 0.000 1.065 6 L CA -0.681 54.187 54.840 0.047 0.000 0.982 6 L CB 0.716 42.810 42.059 0.058 0.000 1.559 6 L HN 0.816 nan 8.230 nan 0.000 0.492 7 A N -0.368 122.474 122.820 0.036 0.000 3.221 7 A HA -0.047 4.276 4.320 0.005 0.000 0.175 7 A C 0.109 177.721 177.584 0.047 0.000 0.976 7 A CA 0.292 52.348 52.037 0.032 0.000 1.205 7 A CB -0.649 18.374 19.000 0.039 0.000 1.172 7 A HN 0.691 nan 8.150 nan 0.000 0.597 8 Q N 0.800 120.652 119.800 0.086 0.000 3.508 8 Q HA -0.138 4.205 4.340 0.005 0.000 0.355 8 Q C -0.505 175.637 176.000 0.236 0.000 1.185 8 Q CA 1.006 56.915 55.803 0.178 0.000 1.251 8 Q CB -1.258 27.556 28.738 0.127 0.000 1.052 8 Q HN 0.657 nan 8.270 nan 0.000 0.452 9 H N -0.861 118.227 119.070 0.029 0.000 2.292 9 H HA -0.182 4.377 4.556 0.005 0.000 0.330 9 H C -0.173 175.175 175.328 0.032 0.000 0.974 9 H CA 0.982 57.045 56.048 0.026 0.000 1.109 9 H CB -1.870 27.902 29.762 0.017 0.000 1.522 9 H HN 0.426 nan 8.280 nan 0.000 0.381 10 L N -1.829 119.468 121.223 0.123 0.000 2.388 10 L HA 0.747 5.090 4.340 0.005 0.000 0.264 10 L C -0.310 176.611 176.870 0.085 0.000 0.998 10 L CA -1.397 53.509 54.840 0.110 0.000 0.817 10 L CB 2.651 44.784 42.059 0.123 0.000 1.338 10 L HN 0.077 nan 8.230 nan 0.000 0.414 11 D N 0.780 121.232 120.400 0.086 0.000 2.450 11 D HA 0.508 5.152 4.640 0.005 0.000 0.238 11 D C 0.932 177.289 176.300 0.095 0.000 1.020 11 D CA -0.816 53.230 54.000 0.076 0.000 1.010 11 D CB 1.058 41.887 40.800 0.049 0.000 1.342 11 D HN 0.344 nan 8.370 nan 0.000 0.530 12 I N 0.366 120.989 120.570 0.087 0.000 2.151 12 I HA -0.285 3.888 4.170 0.005 0.000 0.243 12 I C 2.424 178.604 176.117 0.104 0.000 1.080 12 I CA 1.868 63.223 61.300 0.092 0.000 1.339 12 I CB -1.836 36.210 38.000 0.077 0.000 1.039 12 I HN 0.685 nan 8.210 nan 0.000 0.409 13 A N 0.403 123.275 122.820 0.087 0.000 1.917 13 A HA -0.301 4.023 4.320 0.005 0.000 0.219 13 A C 2.402 180.067 177.584 0.135 0.000 1.182 13 A CA 2.188 54.279 52.037 0.090 0.000 0.633 13 A CB -0.906 18.125 19.000 0.052 0.000 0.819 13 A HN 0.614 nan 8.150 nan 0.000 0.448 14 Q N -0.451 119.424 119.800 0.126 0.000 2.124 14 Q HA -0.130 4.214 4.340 0.005 0.000 0.202 14 Q C 1.971 178.170 176.000 0.331 0.000 0.977 14 Q CA 1.506 57.410 55.803 0.168 0.000 0.850 14 Q CB -0.232 28.596 28.738 0.151 0.000 0.901 14 Q HN 0.694 nan 8.270 nan 0.000 0.429 15 L N -0.197 121.203 121.223 0.296 0.000 2.027 15 L HA -0.151 4.192 4.340 0.005 0.000 0.206 15 L C 2.426 179.476 176.870 0.299 0.000 1.074 15 L CA 0.766 55.812 54.840 0.344 0.000 0.745 15 L CB -0.403 41.784 42.059 0.212 0.000 0.898 15 L HN 0.143 nan 8.230 nan 0.000 0.433 16 V N -0.332 119.705 119.914 0.206 0.000 2.392 16 V HA -0.326 3.797 4.120 0.005 0.000 0.249 16 V C 2.145 178.332 176.094 0.154 0.000 1.059 16 V CA 1.936 64.323 62.300 0.146 0.000 1.051 16 V CB -0.819 31.066 31.823 0.102 0.000 0.658 16 V HN 0.683 nan 8.190 nan 0.000 0.455 17 W N 0.506 121.807 121.300 0.003 0.000 2.318 17 W HA -0.275 4.388 4.660 0.005 0.000 0.313 17 W C 2.309 178.840 176.519 0.020 0.000 1.221 17 W CA 1.982 59.295 57.345 -0.054 0.000 1.266 17 W CB -0.658 28.699 29.460 -0.172 0.000 1.150 17 W HN 0.343 nan 8.180 nan 0.000 0.496 18 Y N 1.040 121.421 120.300 0.135 0.000 2.184 18 Y HA -0.080 4.474 4.550 0.005 0.000 0.290 18 Y C 3.005 178.922 175.900 0.029 0.000 1.129 18 Y CA 2.296 60.420 58.100 0.040 0.000 1.144 18 Y CB -1.491 37.066 38.460 0.161 0.000 0.995 18 Y HN -0.001 nan 8.280 nan 0.000 0.513 19 A N -0.056 122.878 122.820 0.190 0.000 1.892 19 A HA -0.344 3.979 4.320 0.005 0.000 0.218 19 A C 2.152 179.746 177.584 0.017 0.000 1.188 19 A CA 2.168 54.266 52.037 0.102 0.000 0.631 19 A CB -0.989 18.059 19.000 0.081 0.000 0.822 19 A HN 0.462 nan 8.150 nan 0.000 0.447 20 Q N -0.939 118.816 119.800 -0.075 0.000 1.998 20 Q HA -0.247 4.096 4.340 0.005 0.000 0.209 20 Q C 1.791 177.630 176.000 -0.267 0.000 1.002 20 Q CA 2.648 58.315 55.803 -0.226 0.000 0.858 20 Q CB -0.604 27.914 28.738 -0.367 0.000 0.932 20 Q HN 0.750 nan 8.270 nan 0.000 0.416 21 W N -0.150 120.965 121.300 -0.308 0.000 2.331 21 W HA -0.200 4.463 4.660 0.005 0.000 0.291 21 W C 2.060 178.570 176.519 -0.016 0.000 1.214 21 W CA 0.524 57.726 57.345 -0.237 0.000 1.228 21 W CB -0.286 29.021 29.460 -0.254 0.000 1.135 21 W HN 0.279 nan 8.180 nan 0.000 0.537 22 L N -0.165 121.199 121.223 0.235 0.000 1.994 22 L HA -0.191 4.152 4.340 0.005 0.000 0.208 22 L C 2.103 179.056 176.870 0.137 0.000 1.071 22 L CA 1.758 56.725 54.840 0.212 0.000 0.745 22 L CB -1.381 40.767 42.059 0.148 0.000 0.892 22 L HN -0.114 nan 8.230 nan 0.000 0.431 23 V N 0.438 120.376 119.914 0.040 0.000 2.287 23 V HA -0.347 3.776 4.120 0.005 0.000 0.248 23 V C 2.605 178.675 176.094 -0.040 0.000 1.053 23 V CA 1.948 64.242 62.300 -0.009 0.000 1.027 23 V CB -0.309 31.479 31.823 -0.058 0.000 0.646 23 V HN 0.334 nan 8.190 nan 0.000 0.447 24 I N -1.351 119.137 120.570 -0.137 0.000 2.052 24 I HA -0.336 3.837 4.170 0.005 0.000 0.235 24 I C 2.447 178.466 176.117 -0.164 0.000 1.046 24 I CA 2.557 63.700 61.300 -0.263 0.000 1.308 24 I CB -0.476 37.201 38.000 -0.538 0.000 1.031 24 I HN 0.346 nan 8.210 nan 0.000 0.395 25 W N 0.818 122.161 121.300 0.073 0.000 2.325 25 W HA -0.238 4.425 4.660 0.005 0.000 0.299 25 W C 2.786 179.336 176.519 0.051 0.000 1.215 25 W CA 1.354 58.746 57.345 0.079 0.000 1.244 25 W CB -0.929 28.590 29.460 0.098 0.000 1.140 25 W HN 0.120 nan 8.180 nan 0.000 0.523 26 T N 0.442 115.147 114.554 0.251 0.000 2.595 26 T HA -0.251 4.102 4.350 0.005 0.000 0.264 26 T C 1.804 176.587 174.700 0.139 0.000 1.058 26 T CA 2.086 64.281 62.100 0.158 0.000 1.166 26 T CB -0.996 67.930 68.868 0.096 0.000 0.863 26 T HN -0.099 nan 8.240 nan 0.000 0.415 27 V N 1.252 121.222 119.914 0.094 0.000 2.282 27 V HA -0.183 3.941 4.120 0.005 0.000 0.249 27 V C 2.706 178.900 176.094 0.166 0.000 1.057 27 V CA 1.561 63.928 62.300 0.113 0.000 1.032 27 V CB -0.818 31.027 31.823 0.037 0.000 0.645 27 V HN 0.318 nan 8.190 nan 0.000 0.447 28 V N -0.483 119.498 119.914 0.113 0.000 2.295 28 V HA -0.246 3.877 4.120 0.005 0.000 0.246 28 V C 2.190 178.381 176.094 0.161 0.000 1.049 28 V CA 2.134 64.504 62.300 0.117 0.000 1.024 28 V CB -0.480 31.387 31.823 0.074 0.000 0.648 28 V HN 0.425 nan 8.190 nan 0.000 0.447 29 L N -1.421 119.933 121.223 0.217 0.000 2.102 29 L HA -0.023 4.320 4.340 0.005 0.000 0.202 29 L C 2.304 179.234 176.870 0.099 0.000 1.076 29 L CA 0.768 55.704 54.840 0.159 0.000 0.761 29 L CB -0.429 41.732 42.059 0.171 0.000 0.921 29 L HN 0.270 nan 8.230 nan 0.000 0.444 30 L N -1.534 119.760 121.223 0.119 0.000 2.179 30 L HA -0.152 4.192 4.340 0.005 0.000 0.208 30 L C 2.075 179.029 176.870 0.139 0.000 1.096 30 L CA 1.706 56.606 54.840 0.099 0.000 0.779 30 L CB -0.751 41.365 42.059 0.095 0.000 0.922 30 L HN 0.185 nan 8.230 nan 0.000 0.443 31 Y N -0.984 119.324 120.300 0.014 0.000 2.269 31 Y HA 0.072 4.625 4.550 0.006 0.000 0.279 31 Y C 2.223 178.122 175.900 -0.001 0.000 1.118 31 Y CA 0.810 58.913 58.100 0.005 0.000 1.145 31 Y CB -0.443 38.021 38.460 0.007 0.000 1.081 31 Y HN -0.085 nan 8.280 nan 0.000 0.501 32 L N 0.321 121.478 121.223 -0.110 0.000 1.971 32 L HA -0.290 4.053 4.340 0.005 0.000 0.215 32 L C 2.540 179.312 176.870 -0.163 0.000 1.072 32 L CA 1.686 56.397 54.840 -0.214 0.000 0.758 32 L CB -0.645 41.392 42.059 -0.036 0.000 0.889 32 L HN 0.180 nan 8.230 nan 0.000 0.433 33 R N -0.086 120.374 120.500 -0.067 0.000 2.159 33 R HA -0.154 4.189 4.340 0.005 0.000 0.237 33 R C 2.278 178.498 176.300 -0.133 0.000 1.131 33 R CA 1.060 57.119 56.100 -0.069 0.000 0.982 33 R CB -0.726 29.564 30.300 -0.016 0.000 0.868 33 R HN 0.266 nan 8.270 nan 0.000 0.453 34 R N 1.035 121.451 120.500 -0.142 0.000 2.066 34 R HA -0.047 4.297 4.340 0.005 0.000 0.232 34 R C 2.114 178.292 176.300 -0.202 0.000 1.131 34 R CA 1.201 57.200 56.100 -0.168 0.000 0.955 34 R CB -0.227 29.999 30.300 -0.124 0.000 0.851 34 R HN 0.153 nan 8.270 nan 0.000 0.432 35 E N 0.669 120.721 120.200 -0.247 0.000 2.110 35 E HA -0.169 4.185 4.350 0.005 0.000 0.193 35 E C 1.332 177.847 176.600 -0.142 0.000 0.988 35 E CA 1.172 57.437 56.400 -0.225 0.000 0.804 35 E CB -0.302 29.189 29.700 -0.347 0.000 0.745 35 E HN 0.351 nan 8.360 nan 0.000 0.458 36 D N 0.358 120.678 120.400 -0.134 0.000 2.354 36 D HA -0.138 4.505 4.640 0.005 0.000 0.216 36 D C 1.268 177.531 176.300 -0.062 0.000 0.970 36 D CA 0.673 54.633 54.000 -0.067 0.000 0.905 36 D CB -0.163 40.609 40.800 -0.046 0.000 0.903 36 D HN 0.161 nan 8.370 nan 0.000 0.508 37 R N -0.059 120.331 120.500 -0.183 0.000 2.393 37 R HA 0.235 4.578 4.340 0.005 0.000 0.244 37 R C 1.268 177.527 176.300 -0.068 0.000 0.920 37 R CA -0.180 55.724 56.100 -0.327 0.000 1.076 37 R CB 0.459 30.292 30.300 -0.778 0.000 1.119 37 R HN 0.047 nan 8.270 nan 0.000 0.524 38 R N 0.987 121.482 120.500 -0.009 0.000 2.346 38 R HA 0.029 4.373 4.340 0.005 0.000 0.199 38 R C -0.220 176.143 176.300 0.104 0.000 1.015 38 R CA 0.712 56.834 56.100 0.037 0.000 1.058 38 R CB 0.178 30.492 30.300 0.022 0.000 0.921 38 R HN 0.101 nan 8.270 nan 0.000 0.475 39 E N -0.715 119.584 120.200 0.165 0.000 2.290 39 E HA 0.237 4.590 4.350 0.005 0.000 0.274 39 E C 0.133 176.838 176.600 0.175 0.000 0.889 39 E CA -0.197 56.291 56.400 0.146 0.000 0.760 39 E CB 1.974 31.736 29.700 0.104 0.000 1.206 39 E HN 0.141 nan 8.360 nan 0.000 0.419 40 G N 1.950 110.791 108.800 0.068 0.000 2.199 40 G HA2 -0.292 3.671 3.960 0.005 0.000 0.254 40 G HA3 -0.292 3.671 3.960 0.005 0.000 0.254 40 G C -0.352 174.414 174.900 -0.223 0.000 0.982 40 G CA 0.268 45.319 45.100 -0.082 0.000 0.632 40 G HN 0.388 nan 8.290 nan 0.000 0.529 41 Y N 1.614 121.910 120.300 -0.007 0.000 2.487 41 Y HA 0.606 5.160 4.550 0.007 0.000 0.337 41 Y C -1.601 174.290 175.900 -0.014 0.000 1.076 41 Y CA -2.072 56.021 58.100 -0.012 0.000 1.115 41 Y CB 1.501 39.952 38.460 -0.015 0.000 1.235 41 Y HN -0.006 nan 8.280 nan 0.000 0.468 42 P HA 0.150 nan 4.420 nan 0.000 0.275 42 P C -0.331 176.960 177.300 -0.015 0.000 1.228 42 P CA -0.208 62.973 63.100 0.135 0.000 0.786 42 P CB 1.030 32.775 31.700 0.075 0.000 0.927 43 L N 1.114 122.295 121.223 -0.069 0.000 2.453 43 L HA 0.095 4.438 4.340 0.005 0.000 0.274 43 L C 0.946 177.765 176.870 -0.086 0.000 1.270 43 L CA 0.115 54.857 54.840 -0.163 0.000 0.822 43 L CB -0.261 41.723 42.059 -0.124 0.000 1.091 43 L HN 0.283 nan 8.230 nan 0.000 0.546 44 V N -1.307 118.553 119.914 -0.090 0.000 2.823 44 V HA 0.806 4.929 4.120 0.005 0.000 0.312 44 V C -0.856 175.209 176.094 -0.049 0.000 1.072 44 V CA -0.596 61.668 62.300 -0.060 0.000 0.937 44 V CB 1.928 33.713 31.823 -0.063 0.000 1.013 44 V HN 0.947 nan 8.190 nan 0.000 0.430 45 E N 2.723 122.902 120.200 -0.035 0.000 2.380 45 E HA 0.505 4.858 4.350 0.005 0.000 0.281 45 E C -3.133 173.454 176.600 -0.021 0.000 0.999 45 E CA -1.622 54.762 56.400 -0.026 0.000 0.800 45 E CB 1.503 31.192 29.700 -0.018 0.000 1.228 45 E HN 0.697 nan 8.360 nan 0.000 0.436 46 P HA 0.120 nan 4.420 nan 0.000 0.267 46 P C -0.521 176.773 177.300 -0.009 0.000 1.205 46 P CA -0.217 62.875 63.100 -0.014 0.000 0.765 46 P CB 0.295 31.987 31.700 -0.013 0.000 0.828 47 L N 0.874 122.091 121.223 -0.009 0.000 2.376 47 L HA 0.931 5.274 4.340 0.005 0.000 0.267 47 L C 0.772 177.640 176.870 -0.005 0.000 1.035 47 L CA -0.280 54.556 54.840 -0.007 0.000 0.800 47 L CB 0.524 42.578 42.059 -0.008 0.000 1.290 47 L HN 0.532 nan 8.230 nan 0.000 0.462 48 G N -0.908 107.890 108.800 -0.003 0.000 3.038 48 G HA2 0.272 4.235 3.960 0.005 0.000 0.168 48 G HA3 0.272 4.235 3.960 0.005 0.000 0.168 48 G C 0.509 175.408 174.900 -0.002 0.000 1.559 48 G CA -0.057 45.041 45.100 -0.002 0.000 0.990 48 G HN 0.564 nan 8.290 nan 0.000 0.765 49 L N 0.201 121.423 121.223 -0.001 0.000 1.893 49 L HA 0.275 4.619 4.340 0.005 0.000 0.218 49 L C 0.528 177.397 176.870 -0.002 0.000 1.124 49 L CA 0.665 55.504 54.840 -0.001 0.000 0.850 49 L CB -0.698 41.361 42.059 -0.000 0.000 0.904 49 L HN 0.039 nan 8.230 nan 0.000 0.462 50 V N 0.086 119.999 119.914 -0.002 0.000 2.384 50 V HA 0.374 4.497 4.120 0.005 0.000 0.287 50 V C -0.378 175.714 176.094 -0.002 0.000 1.020 50 V CA -0.362 61.937 62.300 -0.002 0.000 0.850 50 V CB 1.334 33.156 31.823 -0.001 0.000 0.987 50 V HN 0.424 nan 8.190 nan 0.000 0.436 51 K N 4.719 125.117 120.400 -0.004 0.000 3.438 51 K HA 0.286 4.610 4.320 0.005 0.000 0.171 51 K C -1.774 174.822 176.600 -0.007 0.000 1.154 51 K CA -0.134 56.150 56.287 -0.005 0.000 0.728 51 K CB 0.209 32.706 32.500 -0.004 0.000 0.956 51 K HN 0.473 nan 8.250 nan 0.000 0.529 52 L N 1.824 123.043 121.223 -0.007 0.000 2.318 52 L HA 0.917 5.260 4.340 0.005 0.000 0.277 52 L C -1.465 175.399 176.870 -0.010 0.000 1.008 52 L CA -0.063 54.772 54.840 -0.008 0.000 0.846 52 L CB 0.793 42.849 42.059 -0.006 0.000 1.220 52 L HN 0.521 nan 8.230 nan 0.000 0.423 53 A N 5.074 127.886 122.820 -0.014 0.000 2.585 53 A HA 0.526 4.849 4.320 0.005 0.000 0.299 53 A C -2.249 175.318 177.584 -0.027 0.000 1.047 53 A CA -0.589 51.438 52.037 -0.018 0.000 0.723 53 A CB 0.380 19.370 19.000 -0.016 0.000 1.275 53 A HN 0.533 nan 8.150 nan 0.000 0.408 54 P HA -0.071 nan 4.420 nan 0.000 0.218 54 P C 0.108 177.365 177.300 -0.073 0.000 1.147 54 P CA 1.985 65.054 63.100 -0.052 0.000 0.827 54 P CB 0.101 31.765 31.700 -0.060 0.000 0.778 55 E N -0.974 119.186 120.200 -0.067 0.000 5.041 55 E HA -0.212 4.141 4.350 0.005 0.000 0.185 55 E C 0.264 176.777 176.600 -0.145 0.000 1.775 55 E CA 0.547 56.903 56.400 -0.074 0.000 1.128 55 E CB -1.400 28.271 29.700 -0.048 0.000 1.025 55 E HN 0.137 nan 8.360 nan 0.000 0.332 56 D N 3.011 123.310 120.400 -0.168 0.000 2.268 56 D HA -0.242 4.402 4.640 0.005 0.000 0.189 56 D C 1.832 177.788 176.300 -0.574 0.000 1.010 56 D CA 2.455 56.236 54.000 -0.364 0.000 0.862 56 D CB -0.530 40.213 40.800 -0.096 0.000 0.943 56 D HN 0.656 nan 8.370 nan 0.000 0.451 57 G N -0.047 108.645 108.800 -0.180 0.000 2.469 57 G HA2 -0.343 3.620 3.960 0.005 0.000 0.220 57 G HA3 -0.343 3.620 3.960 0.005 0.000 0.220 57 G C 1.390 176.230 174.900 -0.100 0.000 1.136 57 G CA 0.951 46.028 45.100 -0.039 0.000 0.759 57 G HN 0.360 nan 8.290 nan 0.000 0.562 58 Q N -0.425 119.303 119.800 -0.120 0.000 2.364 58 Q HA 0.023 4.367 4.340 0.005 0.000 0.207 58 Q C 2.536 178.460 176.000 -0.128 0.000 0.970 58 Q CA 0.734 56.491 55.803 -0.076 0.000 0.888 58 Q CB 0.059 28.771 28.738 -0.044 0.000 0.951 58 Q HN 0.469 nan 8.270 nan 0.000 0.469 59 V N -0.789 118.964 119.914 -0.269 0.000 2.825 59 V HA -0.129 3.994 4.120 0.005 0.000 0.246 59 V C 1.268 177.259 176.094 -0.172 0.000 1.068 59 V CA 0.942 63.093 62.300 -0.249 0.000 1.088 59 V CB -0.293 31.332 31.823 -0.330 0.000 0.733 59 V HN 0.286 nan 8.190 nan 0.000 0.468 60 Y N 1.829 122.094 120.300 -0.060 0.000 2.263 60 Y HA -0.123 4.430 4.550 0.006 0.000 0.292 60 Y C 2.618 178.457 175.900 -0.101 0.000 1.130 60 Y CA 0.964 59.019 58.100 -0.076 0.000 1.179 60 Y CB -0.786 37.644 38.460 -0.050 0.000 0.998 60 Y HN 0.515 nan 8.280 nan 0.000 0.532 61 E N 0.450 120.669 120.200 0.032 0.000 2.152 61 E HA -0.065 4.288 4.350 0.005 0.000 0.192 61 E C 0.333 176.844 176.600 -0.148 0.000 0.983 61 E CA 0.396 56.756 56.400 -0.067 0.000 0.818 61 E CB -0.375 29.262 29.700 -0.105 0.000 0.758 61 E HN 0.291 nan 8.360 nan 0.000 0.467 62 L N 2.739 123.879 121.223 -0.138 0.000 2.439 62 L HA 0.282 4.626 4.340 0.005 0.000 0.269 62 L C -1.852 174.910 176.870 -0.180 0.000 1.179 62 L CA -1.984 52.763 54.840 -0.156 0.000 0.828 62 L CB 0.116 42.112 42.059 -0.105 0.000 1.106 62 L HN 0.079 nan 8.230 nan 0.000 0.467 63 P HA 0.215 nan 4.420 nan 0.000 0.286 63 P C -1.345 175.851 177.300 -0.174 0.000 1.292 63 P CA -0.717 62.268 63.100 -0.192 0.000 0.842 63 P CB 0.747 32.380 31.700 -0.111 0.000 1.207 64 Y N -0.248 120.048 120.300 -0.008 0.000 2.511 64 Y HA 0.158 4.712 4.550 0.006 0.000 0.332 64 Y C -1.422 174.458 175.900 -0.033 0.000 1.177 64 Y CA -1.281 56.811 58.100 -0.013 0.000 1.422 64 Y CB -1.299 37.158 38.460 -0.005 0.000 1.271 64 Y HN 0.224 nan 8.280 nan 0.000 0.550 65 P HA -0.005 nan 4.420 nan 0.000 0.263 65 P C -0.827 176.469 177.300 -0.006 0.000 1.195 65 P CA -0.047 63.076 63.100 0.038 0.000 0.762 65 P CB 0.239 31.962 31.700 0.038 0.000 0.799 66 K N 1.165 121.510 120.400 -0.091 0.000 2.118 66 K HA 0.668 4.992 4.320 0.005 0.000 0.254 66 K C -0.866 175.572 176.600 -0.271 0.000 0.961 66 K CA -0.656 55.518 56.287 -0.189 0.000 0.876 66 K CB 1.048 33.375 32.500 -0.289 0.000 1.077 66 K HN 0.136 nan 8.250 nan 0.000 0.440 67 T N 2.617 117.015 114.554 -0.259 0.000 2.812 67 T HA 0.392 4.745 4.350 0.005 0.000 0.282 67 T C -1.276 173.311 174.700 -0.189 0.000 0.990 67 T CA -0.535 61.451 62.100 -0.190 0.000 0.960 67 T CB 0.170 69.000 68.868 -0.063 0.000 0.948 67 T HN 0.348 nan 8.240 nan 0.000 0.438 68 F N 2.726 122.686 119.950 0.017 0.000 2.390 68 F HA 0.390 4.920 4.527 0.005 0.000 0.361 68 F C 0.558 176.361 175.800 0.006 0.000 1.124 68 F CA -1.103 56.904 58.000 0.010 0.000 1.149 68 F CB 0.941 39.947 39.000 0.011 0.000 1.160 68 F HN 0.217 nan 8.300 nan 0.000 0.501 69 V N 7.036 127.063 119.914 0.189 0.000 2.372 69 V HA 0.314 4.437 4.120 0.005 0.000 0.261 69 V C 0.038 176.177 176.094 0.075 0.000 1.055 69 V CA -0.547 61.815 62.300 0.103 0.000 0.930 69 V CB -0.182 31.679 31.823 0.062 0.000 1.031 69 V HN 0.592 nan 8.190 nan 0.000 0.479 70 L N 9.306 130.562 121.223 0.056 0.000 2.506 70 L HA 0.196 4.540 4.340 0.005 0.000 0.281 70 L C -0.500 176.332 176.870 -0.064 0.000 1.228 70 L CA -0.900 53.939 54.840 -0.002 0.000 0.850 70 L CB 0.228 42.298 42.059 0.018 0.000 1.110 70 L HN 0.518 nan 8.230 nan 0.000 0.496 71 P HA -0.170 nan 4.420 nan 0.000 0.218 71 P C 0.484 177.528 177.300 -0.427 0.000 1.149 71 P CA 1.480 64.372 63.100 -0.346 0.000 0.817 71 P CB 0.184 31.574 31.700 -0.517 0.000 0.785 72 H N -0.068 119.016 119.070 0.023 0.000 2.474 72 H HA 0.473 5.033 4.556 0.005 0.000 0.250 72 H C 0.982 176.325 175.328 0.025 0.000 1.307 72 H CA 0.036 56.098 56.048 0.023 0.000 1.058 72 H CB -0.218 29.557 29.762 0.022 0.000 1.693 72 H HN 0.191 nan 8.280 nan 0.000 0.552 73 G N 0.025 108.871 108.800 0.077 0.000 2.728 73 G HA2 0.207 4.170 3.960 0.005 0.000 0.686 73 G HA3 0.207 4.170 3.960 0.005 0.000 0.686 73 G C 0.216 175.151 174.900 0.058 0.000 1.337 73 G CA -0.182 44.956 45.100 0.063 0.000 0.861 73 G HN 1.017 nan 8.290 nan 0.000 0.597 74 G N -0.787 108.042 108.800 0.049 0.000 2.655 74 G HA2 0.543 4.506 3.960 0.005 0.000 0.680 74 G HA3 0.543 4.506 3.960 0.005 0.000 0.680 74 G C 0.132 175.066 174.900 0.056 0.000 1.302 74 G CA 0.603 45.734 45.100 0.051 0.000 0.872 74 G HN 3.102 nan 8.290 nan 0.000 0.540 75 T N -3.594 110.998 114.554 0.064 0.000 2.868 75 T HA 0.771 5.124 4.350 0.005 0.000 0.306 75 T C -0.993 173.765 174.700 0.097 0.000 1.224 75 T CA -0.235 61.915 62.100 0.083 0.000 1.012 75 T CB 2.211 71.117 68.868 0.064 0.000 1.221 75 T HN 1.783 nan 8.240 nan 0.000 0.499 76 V N 1.423 121.424 119.914 0.144 0.000 2.638 76 V HA 0.656 4.779 4.120 0.005 0.000 0.306 76 V C -0.315 175.864 176.094 0.142 0.000 1.052 76 V CA -0.648 61.747 62.300 0.158 0.000 0.885 76 V CB 2.196 34.147 31.823 0.213 0.000 0.999 76 V HN 1.169 nan 8.190 nan 0.000 0.424 77 T N 4.483 119.085 114.554 0.081 0.000 2.779 77 T HA 0.688 5.041 4.350 0.005 0.000 0.280 77 T C -0.430 174.287 174.700 0.029 0.000 0.987 77 T CA -0.443 61.668 62.100 0.019 0.000 0.966 77 T CB 1.494 70.368 68.868 0.010 0.000 0.933 77 T HN 0.738 nan 8.240 nan 0.000 0.442 78 V N 2.244 122.148 119.914 -0.018 0.000 2.823 78 V HA 0.825 4.948 4.120 0.005 0.000 0.312 78 V C -2.704 173.380 176.094 -0.015 0.000 1.072 78 V CA -2.873 59.436 62.300 0.015 0.000 0.937 78 V CB 1.998 33.864 31.823 0.072 0.000 1.013 78 V HN 0.558 nan 8.190 nan 0.000 0.430 79 P HA 0.537 nan 4.420 nan 0.000 0.289 79 P C -0.933 176.390 177.300 0.040 0.000 1.299 79 P CA -0.336 62.788 63.100 0.040 0.000 0.766 79 P CB 1.074 32.801 31.700 0.045 0.000 1.226 80 R N -2.639 117.891 120.500 0.049 0.000 2.752 80 R HA 0.428 4.771 4.340 0.005 0.000 0.277 80 R C -0.919 175.403 176.300 0.036 0.000 1.024 80 R CA -1.065 55.059 56.100 0.040 0.000 0.866 80 R CB 0.430 30.754 30.300 0.040 0.000 1.278 80 R HN 0.043 nan 8.270 nan 0.000 0.473 81 R N 1.702 122.219 120.500 0.028 0.000 2.272 81 R HA 0.231 4.575 4.340 0.005 0.000 0.334 81 R C -0.390 175.920 176.300 0.018 0.000 1.117 81 R CA -0.107 56.005 56.100 0.019 0.000 0.966 81 R CB 0.147 30.456 30.300 0.014 0.000 1.049 81 R HN 0.460 nan 8.270 nan 0.000 0.477 82 R N 3.379 123.888 120.500 0.015 0.000 2.651 82 R HA 0.236 4.579 4.340 0.005 0.000 0.282 82 R C -1.991 174.306 176.300 -0.004 0.000 1.565 82 R CA -1.308 54.799 56.100 0.011 0.000 1.661 82 R CB 1.396 31.708 30.300 0.019 0.000 1.189 82 R HN 0.436 nan 8.270 nan 0.000 0.621 83 P HA 0.134 nan 4.420 nan 0.000 0.277 83 P C -0.632 176.652 177.300 -0.026 0.000 1.240 83 P CA -0.370 62.718 63.100 -0.020 0.000 0.798 83 P CB 1.139 32.829 31.700 -0.017 0.000 0.979 84 E N 1.767 121.944 120.200 -0.039 0.000 1.985 84 E HA 0.047 4.400 4.350 0.005 0.000 0.268 84 E C 0.866 177.441 176.600 -0.042 0.000 1.219 84 E CA 0.180 56.549 56.400 -0.051 0.000 0.942 84 E CB 0.003 29.662 29.700 -0.069 0.000 1.045 84 E HN 0.393 nan 8.360 nan 0.000 0.413 85 T N 2.525 117.060 114.554 -0.031 0.000 2.708 85 T HA -0.131 4.222 4.350 0.005 0.000 0.266 85 T C 1.039 175.724 174.700 -0.025 0.000 1.037 85 T CA 0.731 62.819 62.100 -0.020 0.000 1.146 85 T CB 0.058 68.922 68.868 -0.008 0.000 0.865 85 T HN 0.364 nan 8.240 nan 0.000 0.435 86 R N 2.438 122.917 120.500 -0.035 0.000 2.705 86 R HA -0.020 4.323 4.340 0.005 0.000 0.264 86 R C 0.441 176.718 176.300 -0.037 0.000 0.988 86 R CA 0.338 56.416 56.100 -0.037 0.000 1.103 86 R CB 0.222 30.477 30.300 -0.075 0.000 0.950 86 R HN 0.445 nan 8.270 nan 0.000 0.427 87 E N 4.148 124.332 120.200 -0.027 0.000 2.174 87 E HA 0.152 4.506 4.350 0.005 0.000 0.282 87 E C -0.815 175.765 176.600 -0.033 0.000 0.992 87 E CA -0.363 56.021 56.400 -0.027 0.000 0.803 87 E CB 0.907 30.597 29.700 -0.017 0.000 1.090 87 E HN 0.370 nan 8.360 nan 0.000 0.396 88 L N 3.110 124.309 121.223 -0.040 0.000 2.264 88 L HA 0.282 4.625 4.340 0.005 0.000 0.289 88 L C 0.774 177.620 176.870 -0.040 0.000 1.044 88 L CA -0.900 53.913 54.840 -0.045 0.000 0.807 88 L CB 0.961 42.988 42.059 -0.053 0.000 1.192 88 L HN 0.196 nan 8.230 nan 0.000 0.425 89 K N 5.526 125.901 120.400 -0.041 0.000 3.000 89 K HA 0.335 4.659 4.320 0.005 0.000 0.265 89 K C -0.513 176.055 176.600 -0.053 0.000 1.260 89 K CA 0.199 56.459 56.287 -0.045 0.000 1.209 89 K CB -0.551 31.920 32.500 -0.049 0.000 1.484 89 K HN 0.505 nan 8.250 nan 0.000 0.283 90 L N -0.123 121.073 121.223 -0.045 0.000 2.323 90 L HA 0.690 5.033 4.340 0.005 0.000 0.265 90 L C -0.300 176.547 176.870 -0.038 0.000 1.012 90 L CA -1.068 53.746 54.840 -0.044 0.000 0.820 90 L CB 2.049 44.084 42.059 -0.040 0.000 1.334 90 L HN 0.114 nan 8.230 nan 0.000 0.427 91 A N 1.209 124.007 122.820 -0.036 0.000 2.515 91 A HA 0.696 5.019 4.320 0.005 0.000 0.298 91 A C -1.310 176.254 177.584 -0.032 0.000 1.059 91 A CA -0.647 51.371 52.037 -0.031 0.000 0.698 91 A CB 1.644 20.628 19.000 -0.027 0.000 1.289 91 A HN 0.592 nan 8.150 nan 0.000 0.404 92 Q N 0.526 120.307 119.800 -0.033 0.000 2.361 92 Q HA 0.322 4.665 4.340 0.005 0.000 0.276 92 Q C 1.307 177.291 176.000 -0.027 0.000 1.022 92 Q CA 1.100 56.880 55.803 -0.039 0.000 0.898 92 Q CB 0.519 29.236 28.738 -0.035 0.000 1.246 92 Q HN 0.837 nan 8.270 nan 0.000 0.410 93 T N -2.480 112.055 114.554 -0.032 0.000 3.022 93 T HA 0.205 4.558 4.350 0.005 0.000 0.250 93 T C 0.141 174.849 174.700 0.013 0.000 1.060 93 T CA 0.343 62.437 62.100 -0.010 0.000 1.013 93 T CB 0.372 69.234 68.868 -0.011 0.000 0.982 93 T HN 0.511 nan 8.240 nan 0.000 0.508 94 D N -1.020 119.388 120.400 0.013 0.000 3.435 94 D HA 0.445 5.088 4.640 0.005 0.000 0.352 94 D C 1.073 177.428 176.300 0.092 0.000 1.460 94 D CA 0.119 54.164 54.000 0.075 0.000 0.935 94 D CB 0.616 41.512 40.800 0.160 0.000 1.468 94 D HN 0.038 nan 8.370 nan 0.000 0.573 95 G N 0.064 108.991 108.800 0.212 0.000 2.630 95 G HA2 0.174 4.137 3.960 0.005 0.000 0.195 95 G HA3 0.174 4.137 3.960 0.005 0.000 0.195 95 G C 0.696 175.757 174.900 0.268 0.000 1.493 95 G CA 0.857 46.097 45.100 0.234 0.000 0.890 95 G HN 0.519 nan 8.290 nan 0.000 0.475 96 F N 1.291 121.239 119.950 -0.004 0.000 2.613 96 F HA 0.040 4.570 4.527 0.004 0.000 0.309 96 F C 1.335 177.132 175.800 -0.006 0.000 1.056 96 F CA -0.066 57.931 58.000 -0.005 0.000 1.286 96 F CB -0.369 38.629 39.000 -0.004 0.000 0.976 96 F HN 0.435 nan 8.300 nan 0.000 0.646 97 E N 1.654 121.827 120.200 -0.045 0.000 2.106 97 E HA 0.040 4.393 4.350 0.005 0.000 0.192 97 E C 2.267 178.665 176.600 -0.337 0.000 0.984 97 E CA 1.309 57.615 56.400 -0.158 0.000 0.806 97 E CB -0.812 28.857 29.700 -0.053 0.000 0.750 97 E HN 0.876 nan 8.360 nan 0.000 0.458 98 G N 0.870 109.419 108.800 -0.418 0.000 2.564 98 G HA2 -0.096 3.867 3.960 0.005 0.000 0.216 98 G HA3 -0.096 3.867 3.960 0.005 0.000 0.216 98 G C 0.565 175.006 174.900 -0.764 0.000 1.124 98 G CA 0.373 45.215 45.100 -0.430 0.000 0.764 98 G HN 0.418 nan 8.290 nan 0.000 0.550 99 A N 1.351 123.473 122.820 -1.164 0.000 2.450 99 A HA 0.541 4.865 4.320 0.005 0.000 0.255 99 A C -1.540 175.841 177.584 -0.338 0.000 1.096 99 A CA -1.059 50.516 52.037 -0.769 0.000 0.778 99 A CB 0.454 19.073 19.000 -0.636 0.000 1.031 99 A HN 0.228 nan 8.150 nan 0.000 0.494 100 P HA 0.319 nan 4.420 nan 0.000 0.274 100 P C -0.487 176.763 177.300 -0.084 0.000 1.231 100 P CA -0.184 62.849 63.100 -0.111 0.000 0.790 100 P CB 0.739 32.401 31.700 -0.062 0.000 0.951 101 L N 1.122 122.309 121.223 -0.060 0.000 2.454 101 L HA 0.394 4.737 4.340 0.005 0.000 0.256 101 L C 0.891 177.751 176.870 -0.016 0.000 1.136 101 L CA -0.307 54.507 54.840 -0.043 0.000 0.804 101 L CB 0.304 42.339 42.059 -0.040 0.000 1.181 101 L HN 0.441 nan 8.230 nan 0.000 0.469 102 Q N 0.662 120.452 119.800 -0.017 0.000 2.331 102 Q HA 0.400 4.743 4.340 0.005 0.000 0.272 102 Q C -2.597 173.383 176.000 -0.034 0.000 1.062 102 Q CA -1.859 53.940 55.803 -0.008 0.000 0.806 102 Q CB 2.781 31.514 28.738 -0.008 0.000 1.312 102 Q HN 0.197 nan 8.270 nan 0.000 0.431 103 P HA 0.010 nan 4.420 nan 0.000 0.271 103 P C 0.120 177.358 177.300 -0.104 0.000 1.226 103 P CA 0.223 63.247 63.100 -0.126 0.000 0.765 103 P CB 0.994 32.522 31.700 -0.286 0.000 0.835 104 T N 0.052 114.557 114.554 -0.083 0.000 3.009 104 T HA 0.123 4.477 4.350 0.005 0.000 0.258 104 T C 1.215 175.872 174.700 -0.072 0.000 1.063 104 T CA 0.879 62.941 62.100 -0.064 0.000 1.139 104 T CB -0.438 68.401 68.868 -0.047 0.000 0.890 104 T HN 0.374 nan 8.240 nan 0.000 0.471 105 G N 1.438 110.186 108.800 -0.086 0.000 3.271 105 G HA2 0.408 4.371 3.960 0.005 0.000 0.174 105 G HA3 0.408 4.371 3.960 0.005 0.000 0.174 105 G C -0.660 174.167 174.900 -0.120 0.000 1.385 105 G CA -0.684 44.366 45.100 -0.083 0.000 0.979 105 G HN 0.431 nan 8.290 nan 0.000 0.610 106 N N 1.321 119.953 118.700 -0.114 0.000 2.527 106 N HA 0.330 5.074 4.740 0.005 0.000 0.236 106 N C -1.039 174.359 175.510 -0.187 0.000 0.999 106 N CA -1.986 50.976 53.050 -0.146 0.000 0.935 106 N CB 2.057 40.491 38.487 -0.088 0.000 1.132 106 N HN -0.016 nan 8.380 nan 0.000 0.511 107 P HA -0.250 nan 4.420 nan 0.000 0.218 107 P C 1.309 178.488 177.300 -0.201 0.000 1.152 107 P CA 1.304 64.172 63.100 -0.386 0.000 0.857 107 P CB 0.453 31.517 31.700 -1.060 0.000 0.787 108 L N -0.972 120.124 121.223 -0.211 0.000 1.994 108 L HA -0.136 4.207 4.340 0.005 0.000 0.208 108 L C 2.812 179.658 176.870 -0.039 0.000 1.071 108 L CA 1.494 56.185 54.840 -0.249 0.000 0.745 108 L CB -0.995 40.803 42.059 -0.436 0.000 0.892 108 L HN -0.130 nan 8.230 nan 0.000 0.431 109 V N -0.721 119.206 119.914 0.021 0.000 2.407 109 V HA -0.206 3.918 4.120 0.005 0.000 0.245 109 V C 1.996 178.120 176.094 0.051 0.000 1.041 109 V CA 1.512 63.856 62.300 0.074 0.000 1.040 109 V CB -0.513 31.333 31.823 0.038 0.000 0.671 109 V HN 0.393 nan 8.190 nan 0.000 0.455 110 D N 0.720 121.123 120.400 0.004 0.000 2.221 110 D HA -0.040 4.604 4.640 0.005 0.000 0.204 110 D C 1.369 177.698 176.300 0.050 0.000 0.982 110 D CA 1.299 55.302 54.000 0.005 0.000 0.857 110 D CB -0.306 40.465 40.800 -0.048 0.000 0.934 110 D HN 0.519 nan 8.370 nan 0.000 0.475 111 A N -0.554 122.306 122.820 0.066 0.000 2.815 111 A HA -0.080 4.244 4.320 0.005 0.000 0.292 111 A C 0.466 178.076 177.584 0.044 0.000 1.457 111 A CA 0.647 52.765 52.037 0.135 0.000 0.735 111 A CB -2.167 17.056 19.000 0.372 0.000 1.056 111 A HN 0.366 nan 8.150 nan 0.000 0.474 112 V N -3.028 116.898 119.914 0.021 0.000 3.166 112 V HA 1.013 5.136 4.120 0.005 0.000 0.317 112 V C 1.620 177.770 176.094 0.095 0.000 1.136 112 V CA 0.113 62.422 62.300 0.015 0.000 1.035 112 V CB 1.065 32.877 31.823 -0.019 0.000 1.110 112 V HN 2.607 nan 8.190 nan 0.000 0.450 113 G N 1.645 110.499 108.800 0.090 0.000 2.596 113 G HA2 -0.232 3.731 3.960 0.005 0.000 0.295 113 G HA3 -0.232 3.731 3.960 0.005 0.000 0.295 113 G C -1.254 173.697 174.900 0.084 0.000 1.240 113 G CA 0.613 45.788 45.100 0.124 0.000 0.985 113 G HN 0.819 nan 8.290 nan 0.000 0.555 114 P HA 0.137 nan 4.420 nan 0.000 0.222 114 P C 1.774 179.113 177.300 0.064 0.000 1.147 114 P CA 2.552 65.666 63.100 0.022 0.000 0.790 114 P CB -0.175 31.486 31.700 -0.066 0.000 0.780 115 A N -1.228 121.650 122.820 0.097 0.000 2.238 115 A HA 0.099 4.423 4.320 0.005 0.000 0.208 115 A C 0.998 178.655 177.584 0.123 0.000 1.177 115 A CA 0.217 52.298 52.037 0.074 0.000 0.804 115 A CB -0.816 18.205 19.000 0.036 0.000 0.823 115 A HN 0.104 nan 8.150 nan 0.000 0.482 116 S N 0.408 116.164 115.700 0.093 0.000 2.562 116 S HA 0.406 4.879 4.470 0.005 0.000 0.281 116 S C -0.331 174.335 174.600 0.111 0.000 1.333 116 S CA -0.009 58.218 58.200 0.046 0.000 1.052 116 S CB -0.008 63.179 63.200 -0.021 0.000 0.884 116 S HN 0.540 nan 8.310 nan 0.000 0.506 117 Y N -0.480 119.836 120.300 0.027 0.000 2.524 117 Y HA 0.835 5.387 4.550 0.004 0.000 0.344 117 Y C -0.209 175.706 175.900 0.025 0.000 1.012 117 Y CA -1.812 56.308 58.100 0.033 0.000 1.068 117 Y CB 0.505 38.986 38.460 0.034 0.000 1.249 117 Y HN 0.634 nan 8.280 nan 0.000 0.468 118 A N 1.418 124.310 122.820 0.120 0.000 2.322 118 A HA 0.305 4.628 4.320 0.005 0.000 0.269 118 A C -0.091 177.556 177.584 0.105 0.000 1.094 118 A CA -0.769 51.291 52.037 0.039 0.000 0.807 118 A CB 0.029 19.067 19.000 0.064 0.000 1.047 118 A HN 0.882 nan 8.150 nan 0.000 0.487 119 E N 1.654 121.871 120.200 0.029 0.000 2.346 119 E HA 0.054 4.408 4.350 0.005 0.000 0.317 119 E C 0.093 176.746 176.600 0.088 0.000 1.404 119 E CA -0.071 56.376 56.400 0.079 0.000 1.534 119 E CB -0.070 29.642 29.700 0.019 0.000 1.309 119 E HN 0.478 nan 8.360 nan 0.000 0.499 120 R N 0.428 120.997 120.500 0.115 0.000 2.822 120 R HA 0.316 4.659 4.340 0.005 0.000 0.277 120 R C 0.425 176.769 176.300 0.074 0.000 1.102 120 R CA -0.423 55.728 56.100 0.085 0.000 1.207 120 R CB 0.315 30.667 30.300 0.087 0.000 1.139 120 R HN 0.203 nan 8.270 nan 0.000 0.557 121 A N 1.266 124.122 122.820 0.059 0.000 2.498 121 A HA -0.028 4.295 4.320 0.005 0.000 0.239 121 A C 0.256 177.868 177.584 0.047 0.000 1.068 121 A CA -0.013 52.055 52.037 0.052 0.000 0.766 121 A CB 0.188 19.218 19.000 0.049 0.000 1.003 121 A HN 0.595 nan 8.150 nan 0.000 0.497 122 E N 1.147 121.372 120.200 0.041 0.000 2.368 122 E HA 0.243 4.596 4.350 0.005 0.000 0.283 122 E C -0.185 176.431 176.600 0.027 0.000 1.476 122 E CA 0.081 56.499 56.400 0.029 0.000 1.786 122 E CB -0.268 29.447 29.700 0.025 0.000 1.518 122 E HN 0.589 nan 8.360 nan 0.000 0.456 123 V N -2.556 117.377 119.914 0.033 0.000 3.001 123 V HA 0.539 4.662 4.120 0.005 0.000 0.314 123 V C 0.033 176.149 176.094 0.036 0.000 1.099 123 V CA -1.001 61.320 62.300 0.034 0.000 0.989 123 V CB 2.207 34.056 31.823 0.043 0.000 1.040 123 V HN -0.157 nan 8.190 nan 0.000 0.434 124 V N 2.994 122.929 119.914 0.036 0.000 2.408 124 V HA 0.243 4.366 4.120 0.005 0.000 0.267 124 V C 0.297 176.420 176.094 0.048 0.000 1.047 124 V CA 0.066 62.391 62.300 0.042 0.000 0.937 124 V CB 0.759 32.605 31.823 0.037 0.000 0.999 124 V HN 1.064 nan 8.190 nan 0.000 0.472 125 D N 4.499 124.936 120.400 0.062 0.000 2.472 125 D HA 0.275 4.918 4.640 0.005 0.000 0.248 125 D C 0.287 176.624 176.300 0.061 0.000 1.174 125 D CA 0.384 54.428 54.000 0.073 0.000 0.883 125 D CB 1.292 42.141 40.800 0.081 0.000 1.149 125 D HN 0.701 nan 8.370 nan 0.000 0.488 126 A N 3.103 125.960 122.820 0.061 0.000 2.242 126 A HA 0.658 4.981 4.320 0.005 0.000 0.304 126 A C 0.520 178.137 177.584 0.056 0.000 1.100 126 A CA -0.384 51.642 52.037 -0.019 0.000 0.860 126 A CB 0.603 19.433 19.000 -0.284 0.000 1.168 126 A HN 0.642 nan 8.150 nan 0.000 0.503 127 T N -2.736 111.824 114.554 0.011 0.000 2.912 127 T HA 0.342 4.695 4.350 0.005 0.000 0.280 127 T C 1.003 175.794 174.700 0.151 0.000 0.989 127 T CA 0.149 62.296 62.100 0.078 0.000 0.995 127 T CB 0.981 69.883 68.868 0.057 0.000 1.077 127 T HN 1.230 nan 8.240 nan 0.000 0.531 128 V N 0.936 120.944 119.914 0.156 0.000 2.764 128 V HA -0.108 4.016 4.120 0.005 0.000 0.261 128 V C 0.336 176.569 176.094 0.232 0.000 1.108 128 V CA 2.435 64.846 62.300 0.185 0.000 1.129 128 V CB -1.288 30.596 31.823 0.101 0.000 0.701 128 V HN 1.054 nan 8.190 nan 0.000 0.495 129 D N -1.930 118.548 120.400 0.129 0.000 2.613 129 D HA 0.422 5.065 4.640 0.005 0.000 0.312 129 D C 0.990 177.253 176.300 -0.061 0.000 1.202 129 D CA 0.031 54.073 54.000 0.070 0.000 0.825 129 D CB 0.165 41.001 40.800 0.059 0.000 1.113 129 D HN 0.262 nan 8.370 nan 0.000 0.502 130 G N 1.122 109.744 108.800 -0.298 0.000 2.262 130 G HA2 -0.427 3.536 3.960 0.005 0.000 0.269 130 G HA3 -0.427 3.536 3.960 0.005 0.000 0.269 130 G C 0.439 175.222 174.900 -0.195 0.000 0.984 130 G CA 0.936 45.812 45.100 -0.373 0.000 0.649 130 G HN 0.542 nan 8.290 nan 0.000 0.548 131 K N 0.676 121.013 120.400 -0.104 0.000 2.219 131 K HA 0.574 4.898 4.320 0.005 0.000 0.258 131 K C 0.827 177.400 176.600 -0.046 0.000 1.008 131 K CA -0.095 56.161 56.287 -0.051 0.000 0.928 131 K CB 0.743 33.237 32.500 -0.010 0.000 0.983 131 K HN 0.415 nan 8.250 nan 0.000 0.484 132 A N 2.339 125.144 122.820 -0.025 0.000 2.524 132 A HA -0.032 4.291 4.320 0.005 0.000 0.250 132 A C 1.193 178.784 177.584 0.012 0.000 1.078 132 A CA 0.152 52.189 52.037 0.000 0.000 0.761 132 A CB 0.172 19.181 19.000 0.014 0.000 1.012 132 A HN 0.896 nan 8.150 nan 0.000 0.500 133 K N 1.814 122.236 120.400 0.037 0.000 1.984 133 K HA -0.085 4.238 4.320 0.005 0.000 0.209 133 K C -0.200 176.438 176.600 0.063 0.000 1.046 133 K CA 1.187 57.503 56.287 0.048 0.000 0.934 133 K CB -0.157 32.387 32.500 0.073 0.000 0.717 133 K HN 0.665 nan 8.250 nan 0.000 0.438 134 I N 2.417 123.071 120.570 0.140 0.000 2.291 134 I HA 0.090 4.263 4.170 0.005 0.000 0.290 134 I C -0.490 175.835 176.117 0.347 0.000 1.050 134 I CA -0.376 61.078 61.300 0.258 0.000 1.245 134 I CB 1.136 39.340 38.000 0.339 0.000 1.405 134 I HN -0.025 nan 8.210 nan 0.000 0.478 135 V N 5.472 125.482 119.914 0.161 0.000 3.078 135 V HA 0.804 4.928 4.120 0.005 0.000 0.311 135 V C -2.806 172.989 176.094 -0.498 0.000 1.138 135 V CA -2.288 59.892 62.300 -0.200 0.000 1.007 135 V CB 2.229 33.926 31.823 -0.210 0.000 1.045 135 V HN 0.436 nan 8.190 nan 0.000 0.432 136 P HA 0.338 nan 4.420 nan 0.000 0.278 136 P C 0.978 178.028 177.300 -0.416 0.000 1.238 136 P CA -0.340 62.122 63.100 -1.063 0.000 0.794 136 P CB 1.662 32.517 31.700 -1.407 0.000 0.955 137 L N 2.051 123.160 121.223 -0.189 0.000 2.129 137 L HA -0.212 4.132 4.340 0.005 0.000 0.212 137 L C 2.804 179.628 176.870 -0.076 0.000 1.087 137 L CA 1.668 56.478 54.840 -0.050 0.000 0.757 137 L CB -0.687 41.391 42.059 0.032 0.000 0.896 137 L HN 0.509 nan 8.230 nan 0.000 0.434 138 R N -0.405 120.017 120.500 -0.130 0.000 2.261 138 R HA -0.142 4.202 4.340 0.005 0.000 0.236 138 R C 1.491 177.729 176.300 -0.103 0.000 1.141 138 R CA 1.655 57.693 56.100 -0.104 0.000 1.001 138 R CB -0.410 29.817 30.300 -0.122 0.000 0.866 138 R HN 0.269 nan 8.270 nan 0.000 0.468 139 V N 0.382 120.211 119.914 -0.141 0.000 3.013 139 V HA 0.217 4.340 4.120 0.005 0.000 0.238 139 V C 1.341 177.402 176.094 -0.056 0.000 1.161 139 V CA 0.622 62.853 62.300 -0.114 0.000 1.170 139 V CB 0.365 32.081 31.823 -0.178 0.000 0.917 139 V HN 0.403 nan 8.190 nan 0.000 0.478 140 A N 0.775 123.562 122.820 -0.055 0.000 3.051 140 A HA 0.186 4.509 4.320 0.005 0.000 0.257 140 A C 1.669 179.342 177.584 0.148 0.000 1.785 140 A CA 0.579 52.650 52.037 0.056 0.000 1.420 140 A CB -0.963 18.020 19.000 -0.030 0.000 1.063 140 A HN 0.401 nan 8.150 nan 0.000 0.630 141 T N 1.202 115.808 114.554 0.087 0.000 2.624 141 T HA -0.204 4.150 4.350 0.005 0.000 0.268 141 T C 1.405 176.143 174.700 0.063 0.000 1.041 141 T CA 2.272 64.407 62.100 0.059 0.000 1.159 141 T CB -0.343 68.541 68.868 0.027 0.000 0.863 141 T HN 0.893 nan 8.240 nan 0.000 0.434 142 D N -0.023 120.413 120.400 0.061 0.000 2.352 142 D HA 0.042 4.686 4.640 0.005 0.000 0.232 142 D C -0.040 176.125 176.300 -0.224 0.000 1.055 142 D CA 0.075 54.032 54.000 -0.072 0.000 0.891 142 D CB -0.624 40.100 40.800 -0.126 0.000 0.897 142 D HN 0.307 nan 8.370 nan 0.000 0.529 143 F N 1.000 120.920 119.950 -0.049 0.000 2.458 143 F HA 0.497 5.028 4.527 0.006 0.000 0.330 143 F C 0.803 176.618 175.800 0.026 0.000 1.082 143 F CA -0.653 57.314 58.000 -0.055 0.000 0.995 143 F CB 1.867 40.826 39.000 -0.068 0.000 1.170 143 F HN -0.140 nan 8.300 nan 0.000 0.478 144 S N 1.752 117.570 115.700 0.197 0.000 2.638 144 S HA 0.674 5.147 4.470 0.005 0.000 0.274 144 S C -1.011 173.776 174.600 0.312 0.000 1.157 144 S CA -1.051 57.273 58.200 0.206 0.000 0.826 144 S CB 1.247 64.496 63.200 0.081 0.000 1.139 144 S HN 0.433 nan 8.310 nan 0.000 0.474 145 I N 1.824 122.548 120.570 0.258 0.000 2.496 145 I HA 0.400 4.574 4.170 0.005 0.000 0.285 145 I C 0.976 177.191 176.117 0.162 0.000 1.080 145 I CA -0.517 60.940 61.300 0.262 0.000 1.404 145 I CB 0.913 38.960 38.000 0.078 0.000 1.403 145 I HN 0.918 nan 8.210 nan 0.000 0.539 146 A N 5.342 128.264 122.820 0.169 0.000 2.520 146 A HA 0.053 4.376 4.320 0.005 0.000 0.245 146 A C 0.300 177.923 177.584 0.065 0.000 1.072 146 A CA -0.228 51.867 52.037 0.096 0.000 0.761 146 A CB 0.055 19.110 19.000 0.091 0.000 1.004 146 A HN 0.735 nan 8.150 nan 0.000 0.499 147 E N 1.561 121.787 120.200 0.043 0.000 2.493 147 E HA 0.341 4.694 4.350 0.005 0.000 0.255 147 E C 1.205 177.821 176.600 0.027 0.000 0.999 147 E CA 1.688 58.106 56.400 0.029 0.000 0.934 147 E CB -0.241 29.471 29.700 0.020 0.000 0.940 147 E HN 1.438 nan 8.360 nan 0.000 0.473 148 G N 4.436 113.249 108.800 0.022 0.000 2.352 148 G HA2 -0.183 3.780 3.960 0.005 0.000 0.204 148 G HA3 -0.183 3.780 3.960 0.005 0.000 0.204 148 G C -0.188 174.723 174.900 0.019 0.000 1.004 148 G CA -0.039 45.072 45.100 0.019 0.000 0.648 148 G HN 0.592 nan 8.290 nan 0.000 0.491 149 D N 0.935 121.350 120.400 0.026 0.000 2.225 149 D HA 0.515 5.158 4.640 0.005 0.000 0.249 149 D C 0.973 177.275 176.300 0.004 0.000 1.052 149 D CA -0.306 53.708 54.000 0.022 0.000 0.909 149 D CB 2.174 43.001 40.800 0.045 0.000 1.186 149 D HN 0.116 nan 8.370 nan 0.000 0.431 150 V N 1.659 121.568 119.914 -0.009 0.000 3.061 150 V HA -0.102 4.022 4.120 0.005 0.000 0.306 150 V C 0.653 176.718 176.094 -0.048 0.000 1.118 150 V CA 0.661 62.946 62.300 -0.025 0.000 1.231 150 V CB 0.692 32.498 31.823 -0.028 0.000 0.956 150 V HN 0.518 nan 8.190 nan 0.000 0.499 151 D N 5.487 125.856 120.400 -0.052 0.000 2.462 151 D HA 0.281 4.924 4.640 0.005 0.000 0.249 151 D C -1.368 174.888 176.300 -0.073 0.000 1.117 151 D CA -1.790 52.165 54.000 -0.075 0.000 0.900 151 D CB 1.824 42.593 40.800 -0.051 0.000 1.039 151 D HN 0.305 nan 8.370 nan 0.000 0.516 152 P HA -0.127 nan 4.420 nan 0.000 0.223 152 P C 0.255 177.520 177.300 -0.058 0.000 1.144 152 P CA 0.202 63.260 63.100 -0.070 0.000 0.783 152 P CB 0.234 31.886 31.700 -0.081 0.000 0.771 153 R N 0.395 120.855 120.500 -0.066 0.000 2.561 153 R HA 0.206 4.550 4.340 0.005 0.000 0.347 153 R C 1.484 177.762 176.300 -0.036 0.000 0.916 153 R CA 0.977 57.048 56.100 -0.048 0.000 1.063 153 R CB -0.732 29.538 30.300 -0.050 0.000 0.916 153 R HN 0.310 nan 8.270 nan 0.000 0.410 154 G N 2.486 111.267 108.800 -0.031 0.000 2.376 154 G HA2 -0.246 3.718 3.960 0.005 0.000 0.208 154 G HA3 -0.246 3.718 3.960 0.005 0.000 0.208 154 G C 0.179 175.061 174.900 -0.030 0.000 1.032 154 G CA -0.695 44.388 45.100 -0.028 0.000 0.641 154 G HN 0.424 nan 8.290 nan 0.000 0.503 155 L N 3.922 125.126 121.223 -0.032 0.000 2.485 155 L HA 0.338 4.681 4.340 0.005 0.000 0.275 155 L C -1.218 175.629 176.870 -0.037 0.000 1.207 155 L CA -1.339 53.482 54.840 -0.032 0.000 0.855 155 L CB 0.297 42.338 42.059 -0.031 0.000 1.114 155 L HN 0.187 nan 8.230 nan 0.000 0.485 156 P HA 0.144 nan 4.420 nan 0.000 0.276 156 P C -1.041 176.224 177.300 -0.058 0.000 1.244 156 P CA -0.353 62.715 63.100 -0.052 0.000 0.801 156 P CB 1.509 33.183 31.700 -0.044 0.000 1.006 157 V N 2.362 122.220 119.914 -0.094 0.000 2.334 157 V HA 0.166 4.290 4.120 0.005 0.000 0.281 157 V C 0.409 176.442 176.094 -0.101 0.000 1.016 157 V CA -0.717 61.523 62.300 -0.101 0.000 0.832 157 V CB 1.505 33.221 31.823 -0.177 0.000 0.999 157 V HN 0.253 nan 8.190 nan 0.000 0.439 158 V N 4.279 124.175 119.914 -0.029 0.000 2.509 158 V HA 0.740 4.864 4.120 0.005 0.000 0.284 158 V C 0.761 176.894 176.094 0.064 0.000 1.047 158 V CA -0.174 62.127 62.300 0.003 0.000 0.952 158 V CB 1.286 33.119 31.823 0.017 0.000 0.988 158 V HN 0.960 nan 8.190 nan 0.000 0.469 159 A N 3.777 126.656 122.820 0.098 0.000 2.274 159 A HA 0.814 5.137 4.320 0.005 0.000 0.297 159 A C 1.578 179.248 177.584 0.143 0.000 1.191 159 A CA 0.180 52.340 52.037 0.205 0.000 0.889 159 A CB 0.330 19.503 19.000 0.288 0.000 1.294 159 A HN 1.166 nan 8.150 nan 0.000 0.506 160 A N 0.123 123.033 122.820 0.150 0.000 1.892 160 A HA -0.180 4.143 4.320 0.005 0.000 0.218 160 A C 1.308 178.939 177.584 0.078 0.000 1.188 160 A CA 2.234 54.332 52.037 0.103 0.000 0.631 160 A CB -0.970 18.086 19.000 0.094 0.000 0.822 160 A HN 0.873 nan 8.150 nan 0.000 0.447 161 D N -0.530 119.919 120.400 0.081 0.000 2.358 161 D HA 0.272 4.916 4.640 0.005 0.000 0.241 161 D C 0.916 177.247 176.300 0.052 0.000 1.094 161 D CA 0.598 54.634 54.000 0.061 0.000 0.907 161 D CB -1.425 39.411 40.800 0.061 0.000 0.893 161 D HN 0.931 nan 8.370 nan 0.000 0.528 162 G N -0.312 108.521 108.800 0.055 0.000 2.402 162 G HA2 0.057 4.020 3.960 0.005 0.000 0.206 162 G HA3 0.057 4.020 3.960 0.005 0.000 0.206 162 G C -0.326 174.594 174.900 0.034 0.000 0.637 162 G CA 0.232 45.357 45.100 0.041 0.000 0.974 162 G HN 1.175 nan 8.290 nan 0.000 0.308 163 V N 2.161 122.093 119.914 0.030 0.000 2.827 163 V HA 0.490 4.613 4.120 0.005 0.000 0.250 163 V C -0.037 176.056 176.094 -0.000 0.000 1.755 163 V CA -0.204 62.106 62.300 0.017 0.000 0.888 163 V CB 1.327 33.165 31.823 0.026 0.000 1.303 163 V HN 1.152 nan 8.190 nan 0.000 0.470 164 E N 3.752 123.941 120.200 -0.019 0.000 2.452 164 E HA 0.480 4.833 4.350 0.005 0.000 0.261 164 E C 0.810 177.364 176.600 -0.077 0.000 0.987 164 E CA 0.886 57.256 56.400 -0.049 0.000 0.926 164 E CB 1.569 31.244 29.700 -0.043 0.000 0.934 164 E HN 1.040 nan 8.360 nan 0.000 0.452 165 A N 3.292 126.017 122.820 -0.160 0.000 2.312 165 A HA 0.467 4.790 4.320 0.005 0.000 0.215 165 A C 0.532 177.944 177.584 -0.287 0.000 1.256 165 A CA 0.684 52.573 52.037 -0.247 0.000 0.966 165 A CB 0.800 19.516 19.000 -0.473 0.000 1.053 165 A HN 0.701 nan 8.150 nan 0.000 0.510 166 G N -1.898 106.755 108.800 -0.246 0.000 2.320 166 G HA2 0.456 4.419 3.960 0.005 0.000 0.296 166 G HA3 0.456 4.419 3.960 0.005 0.000 0.296 166 G C -1.320 173.499 174.900 -0.135 0.000 1.306 166 G CA 0.077 45.066 45.100 -0.186 0.000 0.836 166 G HN 0.195 nan 8.290 nan 0.000 0.517 167 T N 0.337 114.837 114.554 -0.091 0.000 2.841 167 T HA 0.510 4.864 4.350 0.005 0.000 0.283 167 T C 0.084 174.759 174.700 -0.043 0.000 1.000 167 T CA -0.358 61.705 62.100 -0.061 0.000 0.977 167 T CB 1.795 70.637 68.868 -0.042 0.000 0.979 167 T HN 0.668 nan 8.240 nan 0.000 0.446 168 V N 4.423 124.315 119.914 -0.036 0.000 2.409 168 V HA 0.031 4.154 4.120 0.005 0.000 0.270 168 V C 1.508 177.598 176.094 -0.007 0.000 1.019 168 V CA 0.635 62.926 62.300 -0.015 0.000 1.066 168 V CB 0.047 31.856 31.823 -0.024 0.000 1.021 168 V HN 1.049 nan 8.190 nan 0.000 0.476 169 T N 3.079 117.642 114.554 0.015 0.000 2.814 169 T HA 0.000 4.354 4.350 0.005 0.000 0.254 169 T C 0.605 175.314 174.700 0.015 0.000 1.037 169 T CA 1.057 63.167 62.100 0.017 0.000 1.143 169 T CB 0.040 68.930 68.868 0.036 0.000 0.866 169 T HN 0.764 nan 8.240 nan 0.000 0.431 170 D N -1.230 119.201 120.400 0.051 0.000 2.752 170 D HA 0.543 5.186 4.640 0.005 0.000 0.313 170 D C -1.896 174.452 176.300 0.080 0.000 1.225 170 D CA -0.635 53.384 54.000 0.032 0.000 0.976 170 D CB 1.553 42.356 40.800 0.004 0.000 1.443 170 D HN -0.115 nan 8.370 nan 0.000 0.515 171 L N 1.038 122.285 121.223 0.039 0.000 2.381 171 L HA 0.433 4.776 4.340 0.005 0.000 0.274 171 L C -1.029 175.995 176.870 0.257 0.000 0.988 171 L CA -0.482 54.402 54.840 0.074 0.000 0.824 171 L CB 1.507 43.360 42.059 -0.343 0.000 1.263 171 L HN 0.297 nan 8.230 nan 0.000 0.410 172 W N 3.897 125.294 121.300 0.162 0.000 2.331 172 W HA 0.616 5.281 4.660 0.007 0.000 0.306 172 W C 0.100 176.794 176.519 0.291 0.000 1.162 172 W CA -0.401 57.062 57.345 0.197 0.000 1.232 172 W CB 1.277 30.857 29.460 0.200 0.000 1.235 172 W HN 0.206 nan 8.180 nan 0.000 0.479 173 V N 4.460 124.576 119.914 0.337 0.000 2.732 173 V HA 0.344 4.467 4.120 0.005 0.000 0.310 173 V C -0.525 175.555 176.094 -0.023 0.000 1.053 173 V CA -0.733 61.632 62.300 0.108 0.000 0.957 173 V CB 1.816 33.511 31.823 -0.213 0.000 1.018 173 V HN 0.420 nan 8.190 nan 0.000 0.452 174 D N 4.367 124.741 120.400 -0.043 0.000 2.396 174 D HA 0.266 4.910 4.640 0.005 0.000 0.225 174 D C 0.900 177.131 176.300 -0.116 0.000 1.121 174 D CA -0.244 53.760 54.000 0.005 0.000 0.853 174 D CB 1.017 41.885 40.800 0.114 0.000 1.043 174 D HN 0.536 nan 8.370 nan 0.000 0.500 175 R N 1.824 122.209 120.500 -0.192 0.000 2.316 175 R HA 0.012 4.355 4.340 0.005 0.000 0.202 175 R C 1.414 177.829 176.300 0.193 0.000 1.029 175 R CA 0.339 56.328 56.100 -0.185 0.000 1.018 175 R CB 0.362 30.551 30.300 -0.185 0.000 0.888 175 R HN 0.263 nan 8.270 nan 0.000 0.471 176 S N 0.096 115.872 115.700 0.128 0.000 2.475 176 S HA 0.053 4.527 4.470 0.005 0.000 0.224 176 S C 1.231 175.865 174.600 0.056 0.000 1.042 176 S CA 0.425 58.688 58.200 0.105 0.000 0.935 176 S CB 0.444 63.684 63.200 0.066 0.000 0.801 176 S HN 0.306 nan 8.310 nan 0.000 0.509 177 E N 0.049 120.303 120.200 0.090 0.000 2.465 177 E HA 0.159 4.512 4.350 0.005 0.000 0.209 177 E C -0.796 175.900 176.600 0.159 0.000 0.951 177 E CA -0.047 56.376 56.400 0.038 0.000 0.997 177 E CB 0.242 29.954 29.700 0.019 0.000 1.025 177 E HN 0.573 nan 8.360 nan 0.000 0.500 178 H N -0.642 118.481 119.070 0.087 0.000 2.827 178 H HA -0.228 4.331 4.556 0.005 0.000 0.330 178 H C -1.223 174.116 175.328 0.018 0.000 1.236 178 H CA 0.196 56.308 56.048 0.108 0.000 1.165 178 H CB -1.724 28.142 29.762 0.172 0.000 1.532 178 H HN 0.221 nan 8.280 nan 0.000 0.434 179 Y N 0.639 120.878 120.300 -0.102 0.000 2.396 179 Y HA 0.343 4.896 4.550 0.005 0.000 0.332 179 Y C -1.083 174.723 175.900 -0.156 0.000 1.034 179 Y CA -1.343 56.677 58.100 -0.133 0.000 1.057 179 Y CB 0.764 39.206 38.460 -0.029 0.000 1.220 179 Y HN 0.068 nan 8.280 nan 0.000 0.440 180 F N 6.136 125.945 119.950 -0.236 0.000 2.506 180 F HA 0.343 4.873 4.527 0.005 0.000 0.371 180 F C 1.209 176.907 175.800 -0.169 0.000 1.078 180 F CA 0.231 58.149 58.000 -0.135 0.000 1.195 180 F CB 0.901 39.820 39.000 -0.134 0.000 1.099 180 F HN 0.584 nan 8.300 nan 0.000 0.548 181 R N 1.889 122.512 120.500 0.206 0.000 2.142 181 R HA 0.150 4.493 4.340 0.005 0.000 0.204 181 R C -0.666 175.495 176.300 -0.232 0.000 1.059 181 R CA 0.474 56.570 56.100 -0.007 0.000 1.055 181 R CB 0.273 30.576 30.300 0.004 0.000 0.976 181 R HN 0.451 nan 8.270 nan 0.000 0.483 182 Y N -0.056 120.339 120.300 0.160 0.000 2.570 182 Y HA 0.468 5.021 4.550 0.004 0.000 0.345 182 Y C -0.373 175.593 175.900 0.110 0.000 1.014 182 Y CA -0.999 57.139 58.100 0.063 0.000 1.063 182 Y CB 1.597 39.982 38.460 -0.125 0.000 1.272 182 Y HN -0.199 nan 8.280 nan 0.000 0.477 183 L N 2.062 123.416 121.223 0.219 0.000 2.313 183 L HA 0.425 4.768 4.340 0.005 0.000 0.283 183 L C -0.400 176.575 176.870 0.175 0.000 1.013 183 L CA -0.625 54.311 54.840 0.160 0.000 0.816 183 L CB 1.834 43.934 42.059 0.069 0.000 1.236 183 L HN 0.677 nan 8.230 nan 0.000 0.419 184 E N 4.776 125.118 120.200 0.237 0.000 2.227 184 E HA 0.548 4.901 4.350 0.005 0.000 0.282 184 E C -1.277 175.399 176.600 0.127 0.000 1.015 184 E CA -0.604 55.927 56.400 0.219 0.000 0.823 184 E CB 1.313 31.249 29.700 0.393 0.000 1.081 184 E HN 0.496 nan 8.360 nan 0.000 0.396 185 L N 1.072 122.352 121.223 0.095 0.000 2.371 185 L HA 0.651 4.995 4.340 0.005 0.000 0.262 185 L C -0.507 176.376 176.870 0.022 0.000 1.006 185 L CA -0.987 53.873 54.840 0.034 0.000 0.818 185 L CB 2.087 44.137 42.059 -0.015 0.000 1.354 185 L HN 0.345 nan 8.230 nan 0.000 0.415 186 S N 1.230 116.924 115.700 -0.010 0.000 2.513 186 S HA 0.493 4.967 4.470 0.005 0.000 0.276 186 S C -0.219 174.355 174.600 -0.044 0.000 1.254 186 S CA -0.493 57.700 58.200 -0.012 0.000 1.053 186 S CB 0.950 64.141 63.200 -0.015 0.000 0.958 186 S HN 0.489 nan 8.310 nan 0.000 0.491 187 V N 5.642 125.543 119.914 -0.022 0.000 2.356 187 V HA 0.375 4.498 4.120 0.005 0.000 0.258 187 V C 0.894 176.968 176.094 -0.033 0.000 1.065 187 V CA -0.635 61.645 62.300 -0.034 0.000 0.935 187 V CB -0.123 31.719 31.823 0.030 0.000 1.061 187 V HN 1.034 nan 8.190 nan 0.000 0.484 188 A N 4.469 127.254 122.820 -0.060 0.000 2.566 188 A HA 0.477 4.801 4.320 0.005 0.000 0.245 188 A C 1.593 179.165 177.584 -0.019 0.000 1.056 188 A CA 0.865 52.878 52.037 -0.041 0.000 0.757 188 A CB -0.422 18.546 19.000 -0.053 0.000 0.979 188 A HN 1.931 nan 8.150 nan 0.000 0.508 189 G N 1.425 110.218 108.800 -0.011 0.000 2.308 189 G HA2 -0.169 3.795 3.960 0.005 0.000 0.221 189 G HA3 -0.169 3.795 3.960 0.005 0.000 0.221 189 G C 0.379 175.279 174.900 0.000 0.000 1.032 189 G CA 0.523 45.621 45.100 -0.003 0.000 0.623 189 G HN 2.182 nan 8.290 nan 0.000 0.506 190 S N 0.361 116.062 115.700 0.001 0.000 2.542 190 S HA 0.743 5.216 4.470 0.005 0.000 0.245 190 S C 0.205 174.804 174.600 -0.000 0.000 1.325 190 S CA 0.557 58.758 58.200 0.002 0.000 1.176 190 S CB 1.396 64.600 63.200 0.007 0.000 1.045 190 S HN 1.946 nan 8.310 nan 0.000 0.481 191 A N 3.341 126.160 122.820 -0.002 0.000 2.522 191 A HA 0.377 4.701 4.320 0.005 0.000 0.275 191 A C 0.673 178.256 177.584 -0.001 0.000 1.058 191 A CA 0.312 52.348 52.037 -0.002 0.000 0.880 191 A CB -0.821 18.178 19.000 -0.003 0.000 0.946 191 A HN 1.246 nan 8.150 nan 0.000 0.526 192 R N 0.253 120.754 120.500 0.002 0.000 3.466 192 R HA 0.440 4.784 4.340 0.005 0.000 0.262 192 R C -0.682 175.627 176.300 0.014 0.000 0.997 192 R CA 0.097 56.199 56.100 0.005 0.000 0.978 192 R CB -0.844 29.454 30.300 -0.004 0.000 1.256 192 R HN 0.643 nan 8.270 nan 0.000 0.536 193 T N -0.331 114.237 114.554 0.024 0.000 2.927 193 T HA 0.929 5.282 4.350 0.005 0.000 0.281 193 T C 0.028 174.751 174.700 0.038 0.000 0.998 193 T CA -0.284 61.842 62.100 0.043 0.000 1.019 193 T CB 1.799 70.709 68.868 0.071 0.000 1.061 193 T HN 1.171 nan 8.240 nan 0.000 0.518 194 A N 1.356 124.215 122.820 0.064 0.000 2.549 194 A HA 0.723 5.047 4.320 0.005 0.000 0.297 194 A C -0.893 176.737 177.584 0.077 0.000 1.061 194 A CA -1.031 51.039 52.037 0.056 0.000 0.690 194 A CB 1.242 20.320 19.000 0.130 0.000 1.287 194 A HN 0.880 nan 8.150 nan 0.000 0.402 195 L N 1.464 122.687 121.223 -0.002 0.000 2.352 195 L HA 0.703 5.047 4.340 0.005 0.000 0.269 195 L C -0.494 176.494 176.870 0.197 0.000 1.034 195 L CA -0.697 54.129 54.840 -0.024 0.000 0.806 195 L CB 1.698 43.523 42.059 -0.389 0.000 1.244 195 L HN 0.744 nan 8.230 nan 0.000 0.447 196 I N 2.305 122.982 120.570 0.179 0.000 2.610 196 I HA 0.366 4.539 4.170 0.005 0.000 0.289 196 I C -2.589 173.566 176.117 0.063 0.000 1.163 196 I CA -1.902 59.365 61.300 -0.054 0.000 1.044 196 I CB 3.109 40.981 38.000 -0.214 0.000 1.251 196 I HN 0.290 nan 8.210 nan 0.000 0.424 197 P HA 0.028 nan 4.420 nan 0.000 0.268 197 P C 0.600 177.890 177.300 -0.018 0.000 1.204 197 P CA -0.321 62.759 63.100 -0.034 0.000 0.768 197 P CB 0.537 32.326 31.700 0.148 0.000 0.842 198 L N 4.060 125.228 121.223 -0.092 0.000 2.051 198 L HA -0.164 4.179 4.340 0.005 0.000 0.214 198 L C 2.390 179.226 176.870 -0.057 0.000 1.076 198 L CA 2.337 57.146 54.840 -0.052 0.000 0.758 198 L CB -2.122 39.896 42.059 -0.068 0.000 0.890 198 L HN 0.553 nan 8.230 nan 0.000 0.433 199 G N -2.111 106.625 108.800 -0.106 0.000 2.516 199 G HA2 -0.300 3.663 3.960 0.005 0.000 0.221 199 G HA3 -0.300 3.663 3.960 0.005 0.000 0.221 199 G C 1.251 175.958 174.900 -0.321 0.000 1.107 199 G CA 0.467 45.438 45.100 -0.214 0.000 0.747 199 G HN 0.391 nan 8.290 nan 0.000 0.567 200 F N 0.089 119.973 119.950 -0.111 0.000 2.727 200 F HA 0.325 4.855 4.527 0.005 0.000 0.302 200 F C 0.983 176.730 175.800 -0.088 0.000 1.097 200 F CA -1.007 56.924 58.000 -0.116 0.000 1.330 200 F CB 0.236 39.085 39.000 -0.253 0.000 1.084 200 F HN -0.068 nan 8.300 nan 0.000 0.578 201 C N 0.578 119.912 119.300 0.056 0.000 2.319 201 C HA 0.353 4.816 4.460 0.005 0.000 0.335 201 C C 0.224 175.223 174.990 0.016 0.000 1.274 201 C CA -0.989 58.052 59.018 0.038 0.000 1.806 201 C CB 0.580 28.329 27.740 0.016 0.000 2.329 201 C HN 0.185 nan 8.230 nan 0.000 0.524 202 D N 2.451 122.867 120.400 0.025 0.000 2.499 202 D HA 0.214 4.857 4.640 0.005 0.000 0.225 202 D C -0.205 176.099 176.300 0.007 0.000 1.124 202 D CA -0.187 53.821 54.000 0.014 0.000 0.938 202 D CB 0.703 41.516 40.800 0.023 0.000 1.014 202 D HN 0.325 nan 8.370 nan 0.000 0.517 203 V N 5.714 125.627 119.914 -0.003 0.000 2.400 203 V HA 0.033 4.156 4.120 0.005 0.000 0.263 203 V C 1.094 177.183 176.094 -0.008 0.000 1.026 203 V CA 0.041 62.335 62.300 -0.010 0.000 1.077 203 V CB -0.210 31.600 31.823 -0.022 0.000 1.054 203 V HN 0.277 nan 8.190 nan 0.000 0.477 204 K N 3.866 124.263 120.400 -0.006 0.000 2.520 204 K HA 0.458 4.782 4.320 0.005 0.000 0.256 204 K C 1.012 177.606 176.600 -0.010 0.000 1.033 204 K CA -0.720 55.564 56.287 -0.005 0.000 1.007 204 K CB 1.093 33.592 32.500 -0.002 0.000 1.330 204 K HN 0.304 nan 8.250 nan 0.000 0.507 205 K N 0.737 121.133 120.400 -0.008 0.000 2.137 205 K HA -0.096 4.227 4.320 0.005 0.000 0.202 205 K C 1.173 177.766 176.600 -0.012 0.000 1.052 205 K CA 1.745 58.026 56.287 -0.010 0.000 0.961 205 K CB 0.093 32.590 32.500 -0.006 0.000 0.741 205 K HN 0.581 nan 8.250 nan 0.000 0.452 206 D N 0.297 120.691 120.400 -0.010 0.000 2.392 206 D HA -0.034 4.609 4.640 0.005 0.000 0.206 206 D C 0.300 176.592 176.300 -0.013 0.000 1.046 206 D CA 0.142 54.136 54.000 -0.011 0.000 0.865 206 D CB 0.224 41.019 40.800 -0.008 0.000 0.969 206 D HN 0.093 nan 8.370 nan 0.000 0.509 207 K N -0.745 119.649 120.400 -0.011 0.000 2.499 207 K HA 0.498 4.821 4.320 0.005 0.000 0.277 207 K C -1.480 175.115 176.600 -0.009 0.000 1.025 207 K CA -1.010 55.270 56.287 -0.013 0.000 0.900 207 K CB 1.440 33.935 32.500 -0.008 0.000 1.494 207 K HN -0.196 nan 8.250 nan 0.000 0.442 208 I N 2.566 123.131 120.570 -0.009 0.000 2.420 208 I HA 0.221 4.394 4.170 0.005 0.000 0.282 208 I C -0.529 175.600 176.117 0.020 0.000 1.019 208 I CA -0.827 60.474 61.300 0.001 0.000 1.130 208 I CB 1.394 39.392 38.000 -0.004 0.000 1.262 208 I HN 0.449 nan 8.210 nan 0.000 0.454 209 V N 6.973 126.906 119.914 0.032 0.000 2.498 209 V HA 0.383 4.506 4.120 0.005 0.000 0.279 209 V C 0.317 176.462 176.094 0.085 0.000 1.048 209 V CA -0.584 61.748 62.300 0.053 0.000 0.967 209 V CB 1.959 33.808 31.823 0.044 0.000 0.988 209 V HN 0.409 nan 8.190 nan 0.000 0.473 210 V N 4.328 124.319 119.914 0.128 0.000 2.385 210 V HA 0.195 4.318 4.120 0.005 0.000 0.277 210 V C 1.065 177.267 176.094 0.180 0.000 1.012 210 V CA 0.268 62.677 62.300 0.182 0.000 0.832 210 V CB 1.399 33.400 31.823 0.297 0.000 1.028 210 V HN 1.086 nan 8.190 nan 0.000 0.436 211 T N -0.261 114.381 114.554 0.147 0.000 3.067 211 T HA -0.103 4.250 4.350 0.005 0.000 0.261 211 T C 2.030 176.810 174.700 0.135 0.000 1.110 211 T CA 1.169 63.343 62.100 0.125 0.000 1.113 211 T CB 0.035 68.960 68.868 0.094 0.000 0.917 211 T HN 0.674 nan 8.240 nan 0.000 0.499 212 S N 2.898 118.708 115.700 0.183 0.000 2.359 212 S HA -0.024 4.449 4.470 0.005 0.000 0.222 212 S C 1.164 175.811 174.600 0.079 0.000 1.038 212 S CA 0.890 59.193 58.200 0.172 0.000 1.051 212 S CB -1.030 62.319 63.200 0.249 0.000 0.944 212 S HN 0.882 nan 8.310 nan 0.000 0.433 213 I N -1.796 118.818 120.570 0.073 0.000 3.133 213 I HA 0.627 4.800 4.170 0.005 0.000 0.311 213 I C -0.480 175.694 176.117 0.094 0.000 1.072 213 I CA -1.523 59.784 61.300 0.011 0.000 1.015 213 I CB 1.311 39.236 38.000 -0.126 0.000 1.233 213 I HN 0.115 nan 8.210 nan 0.000 0.473 214 L N 1.437 122.710 121.223 0.084 0.000 2.399 214 L HA 0.289 4.632 4.340 0.005 0.000 0.265 214 L C 1.746 178.766 176.870 0.249 0.000 1.089 214 L CA -0.332 54.592 54.840 0.139 0.000 0.802 214 L CB 1.788 43.901 42.059 0.089 0.000 1.180 214 L HN 0.974 nan 8.230 nan 0.000 0.454 215 S N 0.248 116.098 115.700 0.249 0.000 2.359 215 S HA -0.266 4.207 4.470 0.005 0.000 0.223 215 S C 1.402 176.171 174.600 0.281 0.000 1.039 215 S CA 1.673 60.045 58.200 0.287 0.000 1.042 215 S CB -0.670 62.608 63.200 0.131 0.000 0.915 215 S HN 0.804 nan 8.310 nan 0.000 0.439 216 E N 1.970 122.272 120.200 0.169 0.000 2.038 216 E HA -0.295 4.058 4.350 0.005 0.000 0.195 216 E C 2.215 178.904 176.600 0.148 0.000 1.000 216 E CA 1.459 57.937 56.400 0.130 0.000 0.803 216 E CB -0.845 28.903 29.700 0.081 0.000 0.750 216 E HN 0.711 nan 8.360 nan 0.000 0.448 217 Q N -0.099 119.779 119.800 0.131 0.000 2.449 217 Q HA -0.154 4.189 4.340 0.005 0.000 0.214 217 Q C 1.700 177.759 176.000 0.098 0.000 0.986 217 Q CA 1.081 56.949 55.803 0.109 0.000 0.893 217 Q CB -0.386 28.381 28.738 0.049 0.000 0.940 217 Q HN 0.286 nan 8.270 nan 0.000 0.477 218 F N 0.505 120.498 119.950 0.071 0.000 2.333 218 F HA -0.136 4.395 4.527 0.007 0.000 0.300 218 F C 2.198 177.959 175.800 -0.065 0.000 1.083 218 F CA 0.920 58.934 58.000 0.024 0.000 1.395 218 F CB -0.118 38.911 39.000 0.050 0.000 1.056 218 F HN 0.091 nan 8.300 nan 0.000 0.529 219 A N -0.102 122.785 122.820 0.111 0.000 1.968 219 A HA -0.155 4.168 4.320 0.005 0.000 0.217 219 A C 1.789 179.323 177.584 -0.084 0.000 1.169 219 A CA 1.546 53.597 52.037 0.023 0.000 0.638 219 A CB -0.796 18.224 19.000 0.033 0.000 0.812 219 A HN 0.473 nan 8.150 nan 0.000 0.446 220 N N -0.183 118.446 118.700 -0.119 0.000 2.461 220 N HA 0.112 4.856 4.740 0.005 0.000 0.188 220 N C -0.414 174.725 175.510 -0.619 0.000 1.134 220 N CA -0.276 52.656 53.050 -0.197 0.000 0.878 220 N CB 0.215 38.710 38.487 0.014 0.000 0.972 220 N HN 0.200 nan 8.380 nan 0.000 0.456 221 V N 4.037 123.425 119.914 -0.876 0.000 2.557 221 V HA -0.005 4.118 4.120 0.005 0.000 0.301 221 V C -1.615 174.083 176.094 -0.661 0.000 1.026 221 V CA -1.009 60.545 62.300 -1.243 0.000 1.137 221 V CB -0.000 31.383 31.823 -0.733 0.000 0.917 221 V HN 0.168 nan 8.190 nan 0.000 0.484 222 P HA 0.008 nan 4.420 nan 0.000 0.266 222 P C -0.418 176.727 177.300 -0.259 0.000 1.186 222 P CA 0.319 63.218 63.100 -0.335 0.000 0.767 222 P CB 0.558 32.077 31.700 -0.301 0.000 0.820 223 R N 1.526 121.913 120.500 -0.189 0.000 2.573 223 R HA 0.602 4.945 4.340 0.005 0.000 0.272 223 R C 0.103 176.325 176.300 -0.131 0.000 1.009 223 R CA -1.067 54.948 56.100 -0.141 0.000 1.059 223 R CB 0.724 30.965 30.300 -0.099 0.000 1.112 223 R HN 0.426 nan 8.270 nan 0.000 0.517 224 L N 1.447 122.607 121.223 -0.106 0.000 2.360 224 L HA 0.240 4.583 4.340 0.005 0.000 0.271 224 L C 1.306 178.150 176.870 -0.043 0.000 1.057 224 L CA -0.940 53.847 54.840 -0.089 0.000 0.803 224 L CB 1.140 43.148 42.059 -0.085 0.000 1.207 224 L HN 0.501 nan 8.230 nan 0.000 0.445 225 Q N 0.586 120.367 119.800 -0.032 0.000 2.016 225 Q HA -0.003 4.340 4.340 0.005 0.000 0.200 225 Q C 0.747 176.751 176.000 0.007 0.000 0.978 225 Q CA 1.088 56.883 55.803 -0.014 0.000 0.833 225 Q CB 0.092 28.824 28.738 -0.010 0.000 0.895 225 Q HN 0.712 nan 8.270 nan 0.000 0.427 226 S N -0.624 115.092 115.700 0.027 0.000 2.666 226 S HA 0.317 4.790 4.470 0.005 0.000 0.279 226 S C 1.083 175.734 174.600 0.086 0.000 1.149 226 S CA -0.566 57.663 58.200 0.050 0.000 1.020 226 S CB 1.552 64.789 63.200 0.062 0.000 1.127 226 S HN 0.241 nan 8.310 nan 0.000 0.537 227 R N -0.160 120.401 120.500 0.102 0.000 2.412 227 R HA 0.178 4.521 4.340 0.005 0.000 0.212 227 R C -0.720 175.689 176.300 0.181 0.000 0.878 227 R CA 0.329 56.514 56.100 0.142 0.000 1.022 227 R CB 0.299 30.640 30.300 0.067 0.000 1.265 227 R HN 0.506 nan 8.270 nan 0.000 0.620 228 D N 0.967 121.407 120.400 0.066 0.000 2.623 228 D HA 0.195 4.838 4.640 0.005 0.000 0.252 228 D C -0.559 175.710 176.300 -0.053 0.000 1.294 228 D CA 0.103 54.010 54.000 -0.155 0.000 0.824 228 D CB 1.235 41.934 40.800 -0.167 0.000 1.070 228 D HN 0.191 nan 8.370 nan 0.000 0.487 229 Q N 0.573 120.530 119.800 0.262 0.000 2.435 229 Q HA 0.573 4.916 4.340 0.005 0.000 0.282 229 Q C -1.488 174.705 176.000 0.321 0.000 1.020 229 Q CA -0.635 55.333 55.803 0.275 0.000 0.820 229 Q CB 3.433 32.240 28.738 0.115 0.000 1.436 229 Q HN 0.093 nan 8.270 nan 0.000 0.395 230 I N 0.914 121.605 120.570 0.202 0.000 2.692 230 I HA 0.402 4.575 4.170 0.005 0.000 0.293 230 I C -0.925 175.194 176.117 0.003 0.000 1.200 230 I CA -0.392 60.907 61.300 -0.002 0.000 1.036 230 I CB 2.409 40.256 38.000 -0.255 0.000 1.258 230 I HN 0.757 nan 8.210 nan 0.000 0.421 231 T N 4.126 118.663 114.554 -0.028 0.000 2.907 231 T HA 0.421 4.774 4.350 0.005 0.000 0.284 231 T C 1.381 176.078 174.700 -0.005 0.000 1.004 231 T CA -0.767 61.331 62.100 -0.002 0.000 1.063 231 T CB 1.632 70.499 68.868 -0.002 0.000 0.992 231 T HN 0.585 nan 8.240 nan 0.000 0.483 232 L N 0.633 121.873 121.223 0.027 0.000 2.034 232 L HA -0.223 4.120 4.340 0.005 0.000 0.217 232 L C 3.066 179.960 176.870 0.040 0.000 1.077 232 L CA 2.121 56.988 54.840 0.045 0.000 0.769 232 L CB -0.622 41.471 42.059 0.056 0.000 0.890 232 L HN 0.778 nan 8.230 nan 0.000 0.435 233 R N 0.370 120.890 120.500 0.033 0.000 2.105 233 R HA -0.187 4.156 4.340 0.005 0.000 0.239 233 R C 2.100 178.370 176.300 -0.051 0.000 1.135 233 R CA 1.634 57.755 56.100 0.036 0.000 0.967 233 R CB -0.161 30.166 30.300 0.045 0.000 0.861 233 R HN 0.423 nan 8.270 nan 0.000 0.442 234 E N 0.212 120.362 120.200 -0.083 0.000 2.110 234 E HA -0.191 4.162 4.350 0.005 0.000 0.193 234 E C 1.879 178.396 176.600 -0.139 0.000 0.988 234 E CA 1.372 57.681 56.400 -0.151 0.000 0.804 234 E CB -0.043 29.561 29.700 -0.160 0.000 0.745 234 E HN 0.538 nan 8.360 nan 0.000 0.458 235 E N 0.857 121.011 120.200 -0.076 0.000 2.153 235 E HA -0.201 4.152 4.350 0.005 0.000 0.194 235 E C 1.466 178.130 176.600 0.107 0.000 0.988 235 E CA 1.179 57.592 56.400 0.022 0.000 0.811 235 E CB -0.058 29.723 29.700 0.136 0.000 0.746 235 E HN 0.229 nan 8.360 nan 0.000 0.466 236 D N 0.514 120.959 120.400 0.074 0.000 2.103 236 D HA -0.077 4.566 4.640 0.005 0.000 0.199 236 D C 1.770 178.113 176.300 0.070 0.000 0.978 236 D CA 0.974 55.048 54.000 0.124 0.000 0.829 236 D CB 0.087 40.995 40.800 0.181 0.000 0.981 236 D HN -0.027 nan 8.370 nan 0.000 0.464 237 K N -0.031 120.286 120.400 -0.139 0.000 2.032 237 K HA -0.118 4.206 4.320 0.005 0.000 0.209 237 K C 2.020 178.558 176.600 -0.103 0.000 1.048 237 K CA 0.850 56.951 56.287 -0.310 0.000 0.927 237 K CB -0.166 32.022 32.500 -0.519 0.000 0.712 237 K HN -0.001 nan 8.250 nan 0.000 0.441 238 V N 0.793 120.665 119.914 -0.070 0.000 2.237 238 V HA -0.268 3.855 4.120 0.005 0.000 0.245 238 V C 2.135 178.341 176.094 0.185 0.000 1.046 238 V CA 2.080 64.382 62.300 0.004 0.000 1.007 238 V CB -0.576 31.243 31.823 -0.007 0.000 0.638 238 V HN 0.269 nan 8.190 nan 0.000 0.445 239 S N 0.569 116.438 115.700 0.283 0.000 2.359 239 S HA -0.246 4.227 4.470 0.005 0.000 0.223 239 S C 2.248 177.011 174.600 0.272 0.000 1.039 239 S CA 1.617 60.044 58.200 0.379 0.000 1.042 239 S CB -0.753 62.656 63.200 0.348 0.000 0.915 239 S HN 0.662 nan 8.310 nan 0.000 0.439 240 A N 0.581 123.520 122.820 0.197 0.000 1.948 240 A HA -0.195 4.128 4.320 0.005 0.000 0.220 240 A C 1.925 179.538 177.584 0.048 0.000 1.177 240 A CA 1.885 54.015 52.037 0.156 0.000 0.636 240 A CB -1.054 18.068 19.000 0.204 0.000 0.815 240 A HN 0.576 nan 8.150 nan 0.000 0.449 241 Y N -0.769 119.439 120.300 -0.153 0.000 2.097 241 Y HA -0.315 4.241 4.550 0.009 0.000 0.282 241 Y C 2.251 177.872 175.900 -0.466 0.000 1.152 241 Y CA 2.319 60.210 58.100 -0.349 0.000 1.136 241 Y CB -0.582 37.534 38.460 -0.574 0.000 0.975 241 Y HN 0.412 nan 8.280 nan 0.000 0.498 242 Y N -0.625 119.471 120.300 -0.341 0.000 2.181 242 Y HA -0.184 4.370 4.550 0.007 0.000 0.288 242 Y C 2.664 178.275 175.900 -0.482 0.000 1.146 242 Y CA 1.183 58.842 58.100 -0.734 0.000 1.164 242 Y CB -1.274 36.112 38.460 -1.790 0.000 0.982 242 Y HN 0.207 nan 8.280 nan 0.000 0.515 243 A N 0.361 123.162 122.820 -0.031 0.000 1.917 243 A HA -0.186 4.137 4.320 0.005 0.000 0.219 243 A C 2.587 180.198 177.584 0.045 0.000 1.182 243 A CA 1.960 54.139 52.037 0.238 0.000 0.633 243 A CB -1.565 17.605 19.000 0.283 0.000 0.819 243 A HN 0.490 nan 8.150 nan 0.000 0.448 244 G N -0.932 107.837 108.800 -0.051 0.000 2.470 244 G HA2 0.066 4.030 3.960 0.005 0.000 0.220 244 G HA3 0.066 4.030 3.960 0.005 0.000 0.220 244 G C 1.410 176.260 174.900 -0.083 0.000 1.121 244 G CA 1.191 46.262 45.100 -0.047 0.000 0.766 244 G HN 0.728 nan 8.290 nan 0.000 0.553 245 G N 1.105 109.811 108.800 -0.156 0.000 2.422 245 G HA2 -0.147 3.817 3.960 0.005 0.000 0.218 245 G HA3 -0.147 3.817 3.960 0.005 0.000 0.218 245 G C 1.732 176.604 174.900 -0.047 0.000 1.146 245 G CA 0.603 45.630 45.100 -0.122 0.000 0.769 245 G HN 0.439 nan 8.290 nan 0.000 0.547 246 L N -0.745 120.472 121.223 -0.011 0.000 2.189 246 L HA -0.051 4.292 4.340 0.005 0.000 0.214 246 L C 2.544 179.364 176.870 -0.083 0.000 1.097 246 L CA 0.658 55.498 54.840 -0.000 0.000 0.764 246 L CB -0.223 41.865 42.059 0.047 0.000 0.900 246 L HN 0.268 nan 8.230 nan 0.000 0.436 247 L N -2.898 118.207 121.223 -0.196 0.000 2.577 247 L HA 0.055 4.399 4.340 0.005 0.000 0.225 247 L C 1.580 178.232 176.870 -0.364 0.000 1.053 247 L CA 0.933 55.558 54.840 -0.359 0.000 0.866 247 L CB 0.105 41.785 42.059 -0.631 0.000 1.132 247 L HN -0.001 nan 8.230 nan 0.000 0.486 248 Y N -1.073 119.191 120.300 -0.061 0.000 2.442 248 Y HA 0.437 4.985 4.550 -0.005 0.000 0.250 248 Y C 2.312 178.165 175.900 -0.078 0.000 1.113 248 Y CA -0.107 57.948 58.100 -0.074 0.000 1.273 248 Y CB -0.903 37.496 38.460 -0.101 0.000 1.138 248 Y HN 0.145 nan 8.280 nan 0.000 0.522 249 A N 0.389 123.235 122.820 0.043 0.000 1.944 249 A HA -0.242 4.082 4.320 0.005 0.000 0.222 249 A C 1.561 179.162 177.584 0.028 0.000 1.237 249 A CA 2.548 54.590 52.037 0.007 0.000 0.668 249 A CB -1.142 17.860 19.000 0.003 0.000 0.830 249 A HN 0.403 nan 8.150 nan 0.000 0.471 250 T N -7.357 107.221 114.554 0.040 0.000 2.838 250 T HA 0.576 4.929 4.350 0.005 0.000 0.292 250 T C -2.452 172.279 174.700 0.051 0.000 1.113 250 T CA -0.949 61.174 62.100 0.039 0.000 1.008 250 T CB 1.482 70.367 68.868 0.030 0.000 1.259 250 T HN -0.084 nan 8.240 nan 0.000 0.520 251 P HA -0.007 nan 4.420 nan 0.000 0.214 251 P C 1.512 178.835 177.300 0.038 0.000 1.162 251 P CA 0.701 63.829 63.100 0.046 0.000 0.879 251 P CB 0.108 31.826 31.700 0.031 0.000 0.786 252 E N -0.392 119.824 120.200 0.025 0.000 2.265 252 E HA -0.160 4.193 4.350 0.005 0.000 0.196 252 E C 1.932 178.535 176.600 0.007 0.000 0.996 252 E CA 0.682 57.091 56.400 0.016 0.000 0.832 252 E CB -0.258 29.450 29.700 0.014 0.000 0.756 252 E HN 0.030 nan 8.360 nan 0.000 0.491 253 R N -0.316 120.187 120.500 0.006 0.000 2.200 253 R HA -0.088 4.255 4.340 0.005 0.000 0.234 253 R C 1.781 178.050 176.300 -0.051 0.000 1.127 253 R CA 1.040 57.129 56.100 -0.018 0.000 0.989 253 R CB -0.407 29.881 30.300 -0.020 0.000 0.869 253 R HN 0.110 nan 8.270 nan 0.000 0.459 254 A N 0.334 123.133 122.820 -0.035 0.000 2.252 254 A HA 0.074 4.398 4.320 0.005 0.000 0.213 254 A C 0.499 178.069 177.584 -0.024 0.000 1.188 254 A CA -0.064 51.938 52.037 -0.058 0.000 0.863 254 A CB 0.313 19.306 19.000 -0.011 0.000 0.893 254 A HN 0.003 nan 8.150 nan 0.000 0.495 255 E N 0.410 120.606 120.200 -0.006 0.000 2.351 255 E HA 0.237 4.590 4.350 0.005 0.000 0.255 255 E C 0.114 176.710 176.600 -0.006 0.000 1.188 255 E CA -0.316 56.084 56.400 -0.000 0.000 0.940 255 E CB 0.420 30.125 29.700 0.008 0.000 1.094 255 E HN 0.155 nan 8.360 nan 0.000 0.474 256 S N 0.721 116.421 115.700 -0.001 0.000 2.498 256 S HA 0.063 4.536 4.470 0.005 0.000 0.281 256 S C 1.331 175.931 174.600 -0.001 0.000 1.265 256 S CA -0.432 57.767 58.200 -0.002 0.000 1.071 256 S CB -0.170 63.031 63.200 0.002 0.000 0.894 256 S HN 0.427 nan 8.310 nan 0.000 0.491 257 L N 4.789 126.010 121.223 -0.003 0.000 1.882 257 L HA 0.014 4.358 4.340 0.005 0.000 0.222 257 L C 1.384 178.255 176.870 0.001 0.000 1.095 257 L CA 1.106 55.945 54.840 -0.001 0.000 0.794 257 L CB -0.724 41.334 42.059 -0.003 0.000 0.886 257 L HN 0.734 nan 8.230 nan 0.000 0.429 258 L N 0.000 121.224 121.223 0.001 0.000 2.949 258 L HA 0.000 4.343 4.340 0.005 0.000 0.249 258 L CA 0.000 54.842 54.840 0.003 0.000 0.813 258 L CB 0.000 42.060 42.059 0.002 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502