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 1ryz_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.601 174.600 0.001 0.000 1.055 4 S CA 0.000 58.207 58.200 0.012 0.000 1.107 4 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 5 D N 1.874 122.288 120.400 0.023 0.000 2.502 5 D HA 0.176 4.816 4.640 -0.000 0.000 0.232 5 D C 1.482 177.819 176.300 0.062 0.000 1.137 5 D CA 0.521 54.539 54.000 0.030 0.000 0.827 5 D CB 0.745 41.566 40.800 0.036 0.000 1.141 5 D HN 0.446 nan 8.370 nan 0.000 0.517 6 V N -1.810 118.153 119.914 0.081 0.000 5.856 6 V HA 0.365 4.485 4.120 -0.000 0.000 0.254 6 V C 0.593 176.809 176.094 0.204 0.000 1.440 6 V CA 0.232 62.628 62.300 0.159 0.000 0.700 6 V CB -0.048 31.880 31.823 0.176 0.000 1.340 6 V HN 0.082 nan 8.190 nan 0.000 0.353 7 F N -1.635 118.383 119.950 0.112 0.000 3.142 7 F HA 0.335 4.861 4.527 -0.000 0.000 0.376 7 F C 1.184 176.809 175.800 -0.290 0.000 1.161 7 F CA 0.322 58.313 58.000 -0.015 0.000 0.988 7 F CB 0.657 39.717 39.000 0.100 0.000 1.457 7 F HN 0.618 nan 8.300 nan 0.000 0.516 8 H N -1.747 117.530 119.070 0.344 0.000 1.764 8 H HA 0.249 4.805 4.556 -0.000 0.000 0.140 8 H C 1.666 177.265 175.328 0.451 0.000 1.105 8 H CA 0.408 56.704 56.048 0.413 0.000 1.101 8 H CB -0.124 29.988 29.762 0.582 0.000 0.739 8 H HN -0.150 nan 8.280 nan 0.000 0.284 9 L N 1.119 122.605 121.223 0.439 0.000 2.189 9 L HA -0.049 4.291 4.340 -0.000 0.000 0.214 9 L C 0.886 177.921 176.870 0.274 0.000 1.097 9 L CA 1.197 56.186 54.840 0.247 0.000 0.764 9 L CB -0.945 41.151 42.059 0.062 0.000 0.900 9 L HN 0.649 nan 8.230 nan 0.000 0.436 10 G N 1.404 110.409 108.800 0.341 0.000 2.372 10 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.290 10 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.290 10 G C -0.376 174.661 174.900 0.229 0.000 0.965 10 G CA 0.141 45.454 45.100 0.356 0.000 1.263 10 G HN 0.296 nan 8.290 nan 0.000 0.498 11 L N 0.128 121.421 121.223 0.118 0.000 2.445 11 L HA 0.673 5.013 4.340 -0.000 0.000 0.262 11 L C 0.708 177.604 176.870 0.043 0.000 0.974 11 L CA -0.820 54.056 54.840 0.060 0.000 0.822 11 L CB 2.432 44.509 42.059 0.030 0.000 1.339 11 L HN 0.395 nan 8.230 nan 0.000 0.409 12 T N -2.712 111.857 114.554 0.025 0.000 2.913 12 T HA 0.188 4.538 4.350 -0.000 0.000 0.287 12 T C 0.781 175.488 174.700 0.012 0.000 1.008 12 T CA -0.677 61.433 62.100 0.017 0.000 1.067 12 T CB 1.726 70.600 68.868 0.009 0.000 0.996 12 T HN 0.713 nan 8.240 nan 0.000 0.513 13 K N 1.125 121.533 120.400 0.013 0.000 2.281 13 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 13 K C 1.730 178.330 176.600 0.000 0.000 1.046 13 K CA 1.338 57.630 56.287 0.009 0.000 0.938 13 K CB -0.229 32.278 32.500 0.012 0.000 0.737 13 K HN 0.739 nan 8.250 nan 0.000 0.458 14 N N 0.313 119.012 118.700 -0.001 0.000 2.467 14 N HA -0.064 4.676 4.740 -0.000 0.000 0.184 14 N C 0.711 176.214 175.510 -0.011 0.000 1.106 14 N CA 0.357 53.403 53.050 -0.006 0.000 0.892 14 N CB 0.305 38.789 38.487 -0.005 0.000 0.969 14 N HN 0.131 nan 8.380 nan 0.000 0.454 15 D N 0.022 120.416 120.400 -0.011 0.000 2.219 15 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 15 D C 1.687 177.973 176.300 -0.024 0.000 0.970 15 D CA 0.678 54.667 54.000 -0.018 0.000 0.851 15 D CB 0.085 40.876 40.800 -0.015 0.000 0.943 15 D HN 0.370 nan 8.370 nan 0.000 0.488 16 L N -0.154 121.056 121.223 -0.022 0.000 2.156 16 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 16 L C 0.203 177.058 176.870 -0.025 0.000 1.095 16 L CA 0.370 55.194 54.840 -0.027 0.000 0.770 16 L CB -0.480 41.560 42.059 -0.031 0.000 0.914 16 L HN -0.045 nan 8.230 nan 0.000 0.439 17 Q N 0.394 120.181 119.800 -0.021 0.000 2.453 17 Q HA -0.247 4.093 4.340 -0.000 0.000 0.350 17 Q C 1.067 177.055 176.000 -0.019 0.000 1.447 17 Q CA 0.907 56.699 55.803 -0.019 0.000 0.968 17 Q CB -1.800 26.925 28.738 -0.021 0.000 1.175 17 Q HN 0.770 nan 8.270 nan 0.000 0.354 18 G N -0.692 108.097 108.800 -0.019 0.000 2.729 18 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 18 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 18 G C 0.414 175.297 174.900 -0.028 0.000 1.252 18 G CA 0.396 45.484 45.100 -0.020 0.000 0.751 18 G HN 1.733 nan 8.290 nan 0.000 0.527 19 A N 0.458 123.258 122.820 -0.034 0.000 2.608 19 A HA 0.315 4.635 4.320 -0.000 0.000 0.247 19 A C 0.885 178.431 177.584 -0.063 0.000 0.972 19 A CA 2.415 54.422 52.037 -0.049 0.000 0.838 19 A CB -0.049 18.919 19.000 -0.053 0.000 0.856 19 A HN 1.434 nan 8.150 nan 0.000 0.478 20 Q N 1.162 120.915 119.800 -0.078 0.000 1.950 20 Q HA 0.514 4.854 4.340 -0.000 0.000 0.207 20 Q C -0.695 175.228 176.000 -0.129 0.000 0.813 20 Q CA -0.099 55.650 55.803 -0.089 0.000 0.989 20 Q CB 0.216 28.923 28.738 -0.051 0.000 1.241 20 Q HN 0.835 nan 8.270 nan 0.000 0.418 21 L N -0.261 120.865 121.223 -0.160 0.000 2.502 21 L HA 0.996 5.336 4.340 -0.000 0.000 0.253 21 L C -2.098 174.622 176.870 -0.250 0.000 1.070 21 L CA -0.592 54.132 54.840 -0.193 0.000 0.871 21 L CB 2.419 44.415 42.059 -0.105 0.000 1.487 21 L HN -0.002 nan 8.230 nan 0.000 0.408 22 A N 2.380 125.047 122.820 -0.255 0.000 2.549 22 A HA 0.412 4.731 4.320 -0.000 0.000 0.306 22 A C -1.409 176.113 177.584 -0.104 0.000 1.053 22 A CA -0.439 51.472 52.037 -0.210 0.000 0.892 22 A CB 0.426 19.226 19.000 -0.332 0.000 1.329 22 A HN 0.533 nan 8.150 nan 0.000 0.388 23 I N 2.727 123.272 120.570 -0.041 0.000 2.471 23 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 23 I C 0.070 176.202 176.117 0.025 0.000 1.079 23 I CA -0.373 60.928 61.300 0.002 0.000 1.398 23 I CB 1.401 39.399 38.000 -0.003 0.000 1.403 23 I HN 0.545 nan 8.210 nan 0.000 0.530 24 V N 5.813 125.764 119.914 0.062 0.000 2.398 24 V HA 0.533 4.653 4.120 -0.000 0.000 0.282 24 V C -2.649 173.484 176.094 0.065 0.000 1.014 24 V CA -1.758 60.590 62.300 0.080 0.000 0.838 24 V CB 1.007 32.922 31.823 0.153 0.000 1.018 24 V HN 0.495 nan 8.190 nan 0.000 0.432 25 P HA 0.394 nan 4.420 nan 0.000 0.285 25 P C 0.796 178.131 177.300 0.058 0.000 1.269 25 P CA -0.026 63.098 63.100 0.040 0.000 0.844 25 P CB 2.455 34.166 31.700 0.018 0.000 1.094 26 G N 0.636 109.468 108.800 0.054 0.000 2.394 26 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.214 26 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.214 26 G C 0.443 175.381 174.900 0.064 0.000 1.176 26 G CA 0.435 45.576 45.100 0.068 0.000 0.786 26 G HN 0.495 nan 8.290 nan 0.000 0.533 27 D N 0.908 121.332 120.400 0.040 0.000 2.383 27 D HA 0.139 4.779 4.640 -0.000 0.000 0.252 27 D C -1.020 175.296 176.300 0.027 0.000 1.166 27 D CA -1.761 52.255 54.000 0.026 0.000 0.879 27 D CB 2.149 42.954 40.800 0.008 0.000 1.164 27 D HN 0.080 nan 8.370 nan 0.000 0.462 28 P HA -0.069 nan 4.420 nan 0.000 0.227 28 P C 1.084 178.379 177.300 -0.008 0.000 1.161 28 P CA 0.555 63.679 63.100 0.041 0.000 0.788 28 P CB 0.588 32.330 31.700 0.070 0.000 0.822 29 E N 0.238 120.428 120.200 -0.018 0.000 2.085 29 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 29 E C 2.220 178.760 176.600 -0.099 0.000 0.994 29 E CA 1.088 57.460 56.400 -0.046 0.000 0.801 29 E CB -0.101 29.580 29.700 -0.032 0.000 0.743 29 E HN -0.067 nan 8.360 nan 0.000 0.453 30 R N 0.015 120.464 120.500 -0.086 0.000 2.189 30 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 30 R C 2.227 178.415 176.300 -0.186 0.000 1.092 30 R CA 0.504 56.535 56.100 -0.115 0.000 0.989 30 R CB -0.537 29.723 30.300 -0.067 0.000 0.876 30 R HN 0.196 nan 8.270 nan 0.000 0.457 31 V N 1.571 121.374 119.914 -0.185 0.000 2.370 31 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 31 V C 2.499 178.220 176.094 -0.622 0.000 1.068 31 V CA 2.272 64.420 62.300 -0.253 0.000 1.061 31 V CB -0.487 31.259 31.823 -0.129 0.000 0.656 31 V HN 0.438 nan 8.190 nan 0.000 0.455 32 E N -0.136 119.547 120.200 -0.862 0.000 2.170 32 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 32 E C 2.167 178.317 176.600 -0.751 0.000 0.981 32 E CA 0.652 56.196 56.400 -1.426 0.000 0.830 32 E CB 0.034 29.133 29.700 -1.002 0.000 0.775 32 E HN 0.507 nan 8.360 nan 0.000 0.470 33 K N 0.870 121.019 120.400 -0.419 0.000 2.026 33 K HA -0.102 4.217 4.320 -0.000 0.000 0.208 33 K C 2.317 178.795 176.600 -0.203 0.000 1.048 33 K CA 0.924 57.066 56.287 -0.241 0.000 0.929 33 K CB -0.243 32.164 32.500 -0.155 0.000 0.713 33 K HN 0.259 nan 8.250 nan 0.000 0.439 34 I N 1.281 121.732 120.570 -0.198 0.000 2.113 34 I HA -0.192 3.978 4.170 -0.000 0.000 0.238 34 I C 2.289 178.341 176.117 -0.109 0.000 1.070 34 I CA 1.244 62.470 61.300 -0.123 0.000 1.332 34 I CB -1.370 36.575 38.000 -0.091 0.000 1.044 34 I HN 0.027 nan 8.210 nan 0.000 0.402 35 A N 0.536 123.265 122.820 -0.150 0.000 2.277 35 A HA 0.138 4.458 4.320 -0.000 0.000 0.208 35 A C 2.282 179.893 177.584 0.044 0.000 1.202 35 A CA 1.235 53.275 52.037 0.004 0.000 0.762 35 A CB -0.619 18.519 19.000 0.230 0.000 0.770 35 A HN 0.473 nan 8.150 nan 0.000 0.487 36 A N -1.041 121.740 122.820 -0.065 0.000 1.984 36 A HA 0.247 4.567 4.320 -0.000 0.000 0.214 36 A C 1.796 179.391 177.584 0.018 0.000 1.173 36 A CA 0.829 52.864 52.037 -0.003 0.000 0.673 36 A CB -0.261 18.702 19.000 -0.062 0.000 0.830 36 A HN 0.386 nan 8.150 nan 0.000 0.453 37 L N -0.837 120.384 121.223 -0.004 0.000 2.093 37 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 37 L C 1.495 178.374 176.870 0.014 0.000 1.085 37 L CA 1.158 55.998 54.840 0.000 0.000 0.755 37 L CB -0.719 41.332 42.059 -0.013 0.000 0.904 37 L HN 0.326 nan 8.230 nan 0.000 0.435 38 M N -0.925 118.691 119.600 0.026 0.000 1.783 38 M HA -0.007 4.473 4.480 -0.000 0.000 0.186 38 M C 0.279 176.601 176.300 0.037 0.000 1.303 38 M CA 0.533 55.851 55.300 0.030 0.000 0.833 38 M CB -0.064 32.561 32.600 0.042 0.000 1.174 38 M HN 0.000 nan 8.290 nan 0.000 0.378 39 D N 0.477 120.896 120.400 0.031 0.000 2.388 39 D HA 0.182 4.822 4.640 -0.000 0.000 0.254 39 D C -0.563 175.760 176.300 0.039 0.000 1.111 39 D CA -0.415 53.603 54.000 0.029 0.000 0.993 39 D CB 0.264 41.074 40.800 0.016 0.000 1.118 39 D HN 0.504 nan 8.370 nan 0.000 0.502 40 K N -0.700 119.720 120.400 0.033 0.000 4.863 40 K HA -0.166 4.153 4.320 -0.000 0.000 0.277 40 K C -2.358 174.263 176.600 0.035 0.000 0.662 40 K CA 0.058 56.362 56.287 0.028 0.000 0.717 40 K CB -1.287 31.219 32.500 0.009 0.000 2.144 40 K HN 0.193 nan 8.250 nan 0.000 0.366 41 P HA 0.367 nan 4.420 nan 0.000 0.279 41 P C -0.542 176.724 177.300 -0.057 0.000 1.276 41 P CA -0.735 62.429 63.100 0.106 0.000 0.801 41 P CB 1.364 33.266 31.700 0.337 0.000 1.127 42 V N -1.285 118.488 119.914 -0.236 0.000 3.098 42 V HA 0.255 4.375 4.120 -0.000 0.000 0.294 42 V C -0.279 175.289 176.094 -0.876 0.000 1.351 42 V CA -0.859 61.144 62.300 -0.495 0.000 0.999 42 V CB 2.061 33.723 31.823 -0.268 0.000 1.104 42 V HN 0.529 nan 8.190 nan 0.000 0.438 43 K N 2.366 122.122 120.400 -1.073 0.000 2.184 43 K HA 0.436 4.756 4.320 -0.000 0.000 0.259 43 K C 0.825 177.139 176.600 -0.477 0.000 1.119 43 K CA -0.342 55.270 56.287 -1.125 0.000 0.991 43 K CB 0.195 32.121 32.500 -0.955 0.000 1.522 43 K HN 0.680 nan 8.250 nan 0.000 0.405 44 L N 2.432 123.461 121.223 -0.323 0.000 2.064 44 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 44 L C 1.044 177.828 176.870 -0.142 0.000 1.077 44 L CA 1.807 56.546 54.840 -0.169 0.000 0.766 44 L CB -0.462 41.539 42.059 -0.096 0.000 0.890 44 L HN 0.842 nan 8.230 nan 0.000 0.435 45 A N -2.686 120.042 122.820 -0.155 0.000 2.396 45 A HA 0.477 4.797 4.320 -0.000 0.000 0.291 45 A C -0.567 176.931 177.584 -0.143 0.000 1.021 45 A CA 0.078 52.017 52.037 -0.163 0.000 0.563 45 A CB 0.423 19.272 19.000 -0.251 0.000 1.507 45 A HN -0.165 nan 8.150 nan 0.000 0.646 46 S N 0.293 115.849 115.700 -0.241 0.000 2.930 46 S HA 0.304 4.774 4.470 -0.000 0.000 0.138 46 S C -1.490 173.107 174.600 -0.005 0.000 0.769 46 S CA -0.484 57.671 58.200 -0.074 0.000 0.888 46 S CB -0.710 62.540 63.200 0.083 0.000 1.618 46 S HN 1.003 nan 8.310 nan 0.000 0.551 47 H N 3.223 122.378 119.070 0.142 0.000 2.646 47 H HA 0.506 5.062 4.556 -0.000 0.000 0.325 47 H C 1.333 176.730 175.328 0.115 0.000 1.075 47 H CA -0.019 56.099 56.048 0.117 0.000 1.421 47 H CB 0.608 30.443 29.762 0.123 0.000 1.461 47 H HN 0.595 nan 8.280 nan 0.000 0.525 48 R N 0.788 121.389 120.500 0.168 0.000 3.657 48 R HA -0.243 4.097 4.340 -0.000 0.000 0.533 48 R C 0.481 176.794 176.300 0.020 0.000 0.241 48 R CA 1.449 57.582 56.100 0.056 0.000 1.659 48 R CB -0.637 29.660 30.300 -0.005 0.000 0.920 48 R HN 0.661 nan 8.270 nan 0.000 0.599 49 E N 0.840 120.971 120.200 -0.115 0.000 2.365 49 E HA 0.109 4.459 4.350 -0.000 0.000 0.188 49 E C -0.293 176.335 176.600 0.046 0.000 1.102 49 E CA 0.487 56.822 56.400 -0.108 0.000 0.927 49 E CB -0.233 29.338 29.700 -0.215 0.000 1.073 49 E HN 0.236 nan 8.360 nan 0.000 0.467 50 F N 0.827 120.831 119.950 0.091 0.000 2.449 50 F HA 0.170 4.697 4.527 -0.000 0.000 0.344 50 F C 0.269 176.100 175.800 0.051 0.000 1.180 50 F CA -0.754 57.296 58.000 0.084 0.000 1.209 50 F CB 0.958 40.033 39.000 0.125 0.000 1.440 50 F HN -0.337 nan 8.300 nan 0.000 0.526 51 T N 1.289 115.992 114.554 0.248 0.000 2.752 51 T HA 0.083 4.433 4.350 -0.000 0.000 0.295 51 T C 0.276 175.079 174.700 0.172 0.000 0.923 51 T CA -0.214 61.994 62.100 0.180 0.000 1.112 51 T CB 0.575 69.543 68.868 0.167 0.000 0.884 51 T HN 0.461 nan 8.240 nan 0.000 0.525 52 S N 3.496 119.275 115.700 0.132 0.000 2.532 52 S HA 0.513 4.983 4.470 -0.000 0.000 0.318 52 S C -1.069 173.631 174.600 0.167 0.000 1.083 52 S CA -1.024 57.242 58.200 0.110 0.000 1.131 52 S CB 0.261 63.463 63.200 0.004 0.000 0.973 52 S HN 0.650 nan 8.310 nan 0.000 0.468 53 W N 2.233 123.518 121.300 -0.026 0.000 2.639 53 W HA 0.682 5.342 4.660 -0.000 0.000 0.347 53 W C 0.445 176.948 176.519 -0.027 0.000 1.067 53 W CA -0.861 56.471 57.345 -0.023 0.000 1.218 53 W CB 1.853 31.305 29.460 -0.013 0.000 1.393 53 W HN 0.708 nan 8.180 nan 0.000 0.557 54 R N 1.635 122.220 120.500 0.141 0.000 2.888 54 R HA 0.910 5.250 4.340 -0.000 0.000 0.266 54 R C -1.527 174.839 176.300 0.110 0.000 1.020 54 R CA -0.824 55.327 56.100 0.084 0.000 0.963 54 R CB 1.884 32.185 30.300 0.001 0.000 1.197 54 R HN 0.532 nan 8.270 nan 0.000 0.481 55 A N 2.450 125.316 122.820 0.076 0.000 2.530 55 A HA 0.295 4.615 4.320 -0.000 0.000 0.297 55 A C -1.412 176.194 177.584 0.037 0.000 1.059 55 A CA -0.869 51.214 52.037 0.076 0.000 0.782 55 A CB 1.385 20.460 19.000 0.125 0.000 1.301 55 A HN 0.666 nan 8.150 nan 0.000 0.394 56 E N 0.306 120.521 120.200 0.025 0.000 2.404 56 E HA 0.402 4.752 4.350 -0.000 0.000 0.261 56 E C -1.132 175.475 176.600 0.012 0.000 1.074 56 E CA -0.019 56.387 56.400 0.011 0.000 0.917 56 E CB 1.491 31.194 29.700 0.006 0.000 0.965 56 E HN 0.606 nan 8.360 nan 0.000 0.433 57 L N 2.484 123.709 121.223 0.003 0.000 2.753 57 L HA 0.142 4.481 4.340 -0.000 0.000 0.259 57 L C -1.647 175.221 176.870 -0.004 0.000 0.958 57 L CA -0.125 54.716 54.840 0.001 0.000 0.955 57 L CB 0.924 42.982 42.059 -0.002 0.000 1.317 57 L HN 0.423 nan 8.230 nan 0.000 0.436 58 D N 3.903 124.301 120.400 -0.004 0.000 2.746 58 D HA -0.108 4.532 4.640 -0.000 0.000 0.241 58 D C 1.277 177.574 176.300 -0.005 0.000 1.140 58 D CA 1.826 55.823 54.000 -0.005 0.000 0.707 58 D CB -1.099 39.696 40.800 -0.007 0.000 1.034 58 D HN 1.222 nan 8.370 nan 0.000 0.423 59 G N -0.698 108.100 108.800 -0.004 0.000 2.219 59 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.271 59 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.271 59 G C 0.228 175.124 174.900 -0.007 0.000 0.991 59 G CA 0.939 46.036 45.100 -0.005 0.000 0.685 59 G HN 0.410 nan 8.290 nan 0.000 0.531 60 K N 0.254 120.650 120.400 -0.008 0.000 2.213 60 K HA 0.675 4.995 4.320 -0.000 0.000 0.270 60 K C 0.336 176.929 176.600 -0.011 0.000 1.002 60 K CA -0.215 56.066 56.287 -0.011 0.000 0.868 60 K CB 1.653 34.146 32.500 -0.013 0.000 1.093 60 K HN 0.496 nan 8.250 nan 0.000 0.454 61 A N 3.649 126.460 122.820 -0.014 0.000 2.770 61 A HA 0.206 4.526 4.320 -0.000 0.000 0.292 61 A C 0.258 177.829 177.584 -0.021 0.000 1.604 61 A CA -0.274 51.754 52.037 -0.016 0.000 1.271 61 A CB -0.504 18.485 19.000 -0.019 0.000 1.075 61 A HN 0.422 nan 8.150 nan 0.000 0.573 62 V N 3.456 123.362 119.914 -0.014 0.000 2.973 62 V HA 0.522 4.642 4.120 -0.000 0.000 0.314 62 V C 0.305 176.392 176.094 -0.012 0.000 1.066 62 V CA -0.354 61.933 62.300 -0.021 0.000 1.021 62 V CB 1.733 33.547 31.823 -0.015 0.000 1.076 62 V HN 0.719 nan 8.190 nan 0.000 0.462 63 I N 1.762 122.316 120.570 -0.027 0.000 2.769 63 I HA 0.530 4.700 4.170 -0.000 0.000 0.298 63 I C -1.091 175.024 176.117 -0.003 0.000 1.128 63 I CA -0.742 60.552 61.300 -0.010 0.000 1.031 63 I CB 2.377 40.353 38.000 -0.040 0.000 1.235 63 I HN 0.226 nan 8.210 nan 0.000 0.423 64 V N 3.409 123.350 119.914 0.046 0.000 2.864 64 V HA 0.606 4.726 4.120 -0.000 0.000 0.314 64 V C -0.820 175.311 176.094 0.061 0.000 1.073 64 V CA -0.471 61.856 62.300 0.045 0.000 0.956 64 V CB 2.182 34.037 31.823 0.055 0.000 1.023 64 V HN 0.892 nan 8.190 nan 0.000 0.435 65 C N 2.410 121.738 119.300 0.046 0.000 3.241 65 C HA 0.655 5.115 4.460 -0.000 0.000 0.348 65 C C 0.091 175.123 174.990 0.070 0.000 1.180 65 C CA -0.299 58.752 59.018 0.055 0.000 1.273 65 C CB 1.681 29.427 27.740 0.010 0.000 1.620 65 C HN 1.105 nan 8.230 nan 0.000 0.510 66 S N 1.424 117.194 115.700 0.116 0.000 2.652 66 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 66 S C 0.763 175.482 174.600 0.199 0.000 1.243 66 S CA 0.441 58.734 58.200 0.156 0.000 0.999 66 S CB 1.512 64.828 63.200 0.194 0.000 0.973 66 S HN 1.174 nan 8.310 nan 0.000 0.544 67 T N -2.138 112.533 114.554 0.194 0.000 3.000 67 T HA 0.526 4.876 4.350 -0.000 0.000 0.248 67 T C 1.185 176.056 174.700 0.286 0.000 1.034 67 T CA 0.661 62.886 62.100 0.208 0.000 1.060 67 T CB -0.935 67.999 68.868 0.111 0.000 0.983 67 T HN 2.080 nan 8.240 nan 0.000 0.482 68 G N 1.391 110.311 108.800 0.200 0.000 2.760 68 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.246 68 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.246 68 G C -0.661 174.287 174.900 0.081 0.000 1.359 68 G CA -0.416 44.750 45.100 0.110 0.000 0.861 68 G HN 0.676 nan 8.290 nan 0.000 0.541 69 I N 1.755 122.354 120.570 0.047 0.000 2.428 69 I HA 0.592 4.762 4.170 -0.000 0.000 0.296 69 I C 1.035 177.184 176.117 0.053 0.000 0.985 69 I CA 0.530 61.859 61.300 0.049 0.000 1.260 69 I CB 1.023 39.043 38.000 0.034 0.000 1.389 69 I HN 2.119 nan 8.210 nan 0.000 0.484 70 G N 3.550 112.387 108.800 0.061 0.000 2.663 70 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 70 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 70 G C 0.447 175.382 174.900 0.058 0.000 1.246 70 G CA -0.395 44.741 45.100 0.061 0.000 0.795 70 G HN 0.958 nan 8.290 nan 0.000 0.627 71 G N -0.003 108.832 108.800 0.058 0.000 2.408 71 G HA2 0.224 4.184 3.960 -0.000 0.000 0.215 71 G HA3 0.224 4.184 3.960 -0.000 0.000 0.215 71 G C 0.042 174.975 174.900 0.055 0.000 1.156 71 G CA 1.741 46.871 45.100 0.050 0.000 0.793 71 G HN 0.659 nan 8.290 nan 0.000 0.535 72 P HA -0.088 nan 4.420 nan 0.000 0.215 72 P C 2.318 179.651 177.300 0.055 0.000 1.157 72 P CA 1.780 64.912 63.100 0.053 0.000 0.863 72 P CB -0.067 31.655 31.700 0.037 0.000 0.787 73 S N -1.467 114.272 115.700 0.066 0.000 2.374 73 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 73 S C 1.935 176.651 174.600 0.195 0.000 1.037 73 S CA 2.283 60.556 58.200 0.121 0.000 1.024 73 S CB -1.442 61.811 63.200 0.088 0.000 0.861 73 S HN 0.121 nan 8.310 nan 0.000 0.456 74 T N 1.087 115.704 114.554 0.106 0.000 2.622 74 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 74 T C 2.076 176.763 174.700 -0.022 0.000 1.047 74 T CA 1.764 63.890 62.100 0.044 0.000 1.159 74 T CB -0.988 67.874 68.868 -0.009 0.000 0.863 74 T HN 0.563 nan 8.240 nan 0.000 0.422 75 S N 0.549 116.231 115.700 -0.030 0.000 2.400 75 S HA -0.165 4.305 4.470 -0.000 0.000 0.234 75 S C 1.994 176.579 174.600 -0.025 0.000 1.049 75 S CA 1.035 59.207 58.200 -0.047 0.000 1.039 75 S CB -0.522 62.726 63.200 0.081 0.000 0.856 75 S HN 0.312 nan 8.310 nan 0.000 0.465 76 I N 1.594 122.165 120.570 0.000 0.000 2.252 76 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 76 I C 2.796 178.841 176.117 -0.119 0.000 1.102 76 I CA 1.224 62.502 61.300 -0.037 0.000 1.385 76 I CB -1.993 35.989 38.000 -0.030 0.000 1.064 76 I HN 0.413 nan 8.210 nan 0.000 0.414 77 A N 1.110 123.797 122.820 -0.221 0.000 1.824 77 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 77 A C 2.474 179.978 177.584 -0.133 0.000 1.209 77 A CA 2.335 54.128 52.037 -0.407 0.000 0.614 77 A CB -1.229 17.518 19.000 -0.422 0.000 0.852 77 A HN 0.183 nan 8.150 nan 0.000 0.447 78 V N 1.453 121.318 119.914 -0.082 0.000 2.277 78 V HA -0.414 3.706 4.120 -0.000 0.000 0.253 78 V C 2.670 178.769 176.094 0.008 0.000 1.067 78 V CA 2.902 65.166 62.300 -0.060 0.000 1.047 78 V CB -1.368 30.180 31.823 -0.459 0.000 0.649 78 V HN 0.913 nan 8.190 nan 0.000 0.447 79 E N 0.591 120.764 120.200 -0.044 0.000 2.038 79 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 79 E C 2.055 178.691 176.600 0.061 0.000 1.000 79 E CA 2.095 58.505 56.400 0.016 0.000 0.803 79 E CB -0.450 29.271 29.700 0.036 0.000 0.750 79 E HN 0.733 nan 8.360 nan 0.000 0.448 80 E N 0.554 120.784 120.200 0.050 0.000 2.072 80 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 80 E C 2.392 179.034 176.600 0.070 0.000 0.985 80 E CA 1.035 57.479 56.400 0.072 0.000 0.801 80 E CB -0.109 29.641 29.700 0.084 0.000 0.750 80 E HN 0.345 nan 8.360 nan 0.000 0.452 81 L N 0.699 121.966 121.223 0.073 0.000 2.042 81 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 81 L C 2.585 179.514 176.870 0.097 0.000 1.076 81 L CA 1.205 56.090 54.840 0.075 0.000 0.749 81 L CB -0.436 41.700 42.059 0.129 0.000 0.893 81 L HN 0.148 nan 8.230 nan 0.000 0.432 82 A N -0.823 122.119 122.820 0.204 0.000 1.930 82 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 82 A C 2.195 179.836 177.584 0.095 0.000 1.175 82 A CA 1.386 53.532 52.037 0.181 0.000 0.627 82 A CB -0.411 18.718 19.000 0.215 0.000 0.815 82 A HN 0.475 nan 8.150 nan 0.000 0.443 83 Q N -0.274 119.577 119.800 0.086 0.000 2.030 83 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 83 Q C 2.117 178.149 176.000 0.052 0.000 0.986 83 Q CA 1.663 57.507 55.803 0.068 0.000 0.843 83 Q CB -0.444 28.340 28.738 0.076 0.000 0.904 83 Q HN 0.680 nan 8.270 nan 0.000 0.420 84 L N -1.270 119.980 121.223 0.046 0.000 1.941 84 L HA -0.228 4.112 4.340 -0.000 0.000 0.224 84 L C 1.793 178.671 176.870 0.015 0.000 1.081 84 L CA 1.611 56.467 54.840 0.027 0.000 0.784 84 L CB -0.429 41.639 42.059 0.015 0.000 0.894 84 L HN 0.520 nan 8.230 nan 0.000 0.436 85 G N -2.362 106.439 108.800 0.001 0.000 4.211 85 G HA2 0.184 4.144 3.960 -0.000 0.000 0.192 85 G HA3 0.184 4.144 3.960 -0.000 0.000 0.192 85 G C 0.127 175.008 174.900 -0.032 0.000 0.951 85 G CA -0.529 44.565 45.100 -0.009 0.000 0.804 85 G HN 0.078 nan 8.290 nan 0.000 0.489 86 I N 0.720 121.250 120.570 -0.066 0.000 2.575 86 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 86 I C 1.394 177.472 176.117 -0.065 0.000 1.085 86 I CA -0.013 61.196 61.300 -0.151 0.000 1.403 86 I CB 1.439 39.209 38.000 -0.384 0.000 1.409 86 I HN -0.026 nan 8.210 nan 0.000 0.557 87 R N 1.922 122.382 120.500 -0.066 0.000 2.487 87 R HA 0.237 4.577 4.340 -0.000 0.000 0.272 87 R C -0.565 175.782 176.300 0.079 0.000 0.928 87 R CA 0.250 56.376 56.100 0.042 0.000 1.077 87 R CB 0.892 31.210 30.300 0.031 0.000 1.265 87 R HN 0.648 nan 8.270 nan 0.000 0.537 88 T N 0.257 114.781 114.554 -0.049 0.000 2.952 88 T HA 0.483 4.833 4.350 -0.000 0.000 0.305 88 T C -1.376 173.228 174.700 -0.160 0.000 1.064 88 T CA -0.380 61.738 62.100 0.029 0.000 1.008 88 T CB 1.552 70.425 68.868 0.009 0.000 1.078 88 T HN -0.151 nan 8.240 nan 0.000 0.459 89 F N 1.643 121.585 119.950 -0.014 0.000 2.618 89 F HA 0.847 5.374 4.527 -0.000 0.000 0.332 89 F C -0.424 175.367 175.800 -0.016 0.000 1.061 89 F CA -1.423 56.566 58.000 -0.019 0.000 0.974 89 F CB 1.401 40.384 39.000 -0.028 0.000 1.310 89 F HN 0.237 nan 8.300 nan 0.000 0.491 90 L N 1.809 123.131 121.223 0.166 0.000 2.661 90 L HA 0.387 4.727 4.340 -0.000 0.000 0.263 90 L C -0.673 176.244 176.870 0.078 0.000 0.956 90 L CA -0.480 54.411 54.840 0.086 0.000 0.918 90 L CB 2.062 44.141 42.059 0.034 0.000 1.280 90 L HN 0.561 nan 8.230 nan 0.000 0.416 91 R N 3.760 124.300 120.500 0.067 0.000 2.486 91 R HA 0.705 5.045 4.340 -0.000 0.000 0.286 91 R C -1.221 175.098 176.300 0.030 0.000 0.999 91 R CA -0.540 55.590 56.100 0.051 0.000 0.993 91 R CB 1.748 32.073 30.300 0.041 0.000 1.084 91 R HN 0.559 nan 8.270 nan 0.000 0.487 92 I N 2.843 123.429 120.570 0.026 0.000 2.619 92 I HA 0.642 4.812 4.170 -0.000 0.000 0.292 92 I C -1.040 175.088 176.117 0.020 0.000 1.100 92 I CA -0.126 61.185 61.300 0.018 0.000 1.043 92 I CB 1.740 39.746 38.000 0.010 0.000 1.239 92 I HN 0.879 nan 8.210 nan 0.000 0.420 93 G N 4.992 113.804 108.800 0.020 0.000 2.634 93 G HA2 0.615 4.575 3.960 -0.000 0.000 0.309 93 G HA3 0.615 4.575 3.960 -0.000 0.000 0.309 93 G C -1.487 173.428 174.900 0.025 0.000 1.299 93 G CA -0.301 44.813 45.100 0.024 0.000 0.798 93 G HN 0.546 nan 8.290 nan 0.000 0.490 94 T N -0.658 113.915 114.554 0.031 0.000 2.942 94 T HA 0.828 5.178 4.350 -0.000 0.000 0.289 94 T C -0.281 174.442 174.700 0.040 0.000 1.044 94 T CA -0.200 61.920 62.100 0.033 0.000 1.023 94 T CB 1.817 70.707 68.868 0.036 0.000 1.123 94 T HN 1.151 nan 8.240 nan 0.000 0.512 95 T N -0.689 113.885 114.554 0.035 0.000 2.676 95 T HA 0.558 4.908 4.350 -0.000 0.000 0.308 95 T C -1.199 173.513 174.700 0.020 0.000 1.740 95 T CA -0.284 61.835 62.100 0.032 0.000 0.982 95 T CB 0.630 69.511 68.868 0.023 0.000 1.724 95 T HN 0.994 nan 8.240 nan 0.000 0.497 96 G N 0.260 109.069 108.800 0.016 0.000 2.417 96 G HA2 0.769 4.729 3.960 -0.000 0.000 0.334 96 G HA3 0.769 4.729 3.960 -0.000 0.000 0.334 96 G C -0.651 174.248 174.900 -0.001 0.000 1.150 96 G CA -0.190 44.917 45.100 0.012 0.000 0.923 96 G HN 1.079 nan 8.290 nan 0.000 0.485 97 A N 1.106 123.913 122.820 -0.021 0.000 2.318 97 A HA 0.582 4.902 4.320 -0.000 0.000 0.317 97 A C 1.133 178.690 177.584 -0.045 0.000 1.159 97 A CA -0.781 51.220 52.037 -0.060 0.000 0.799 97 A CB 0.737 19.680 19.000 -0.095 0.000 1.194 97 A HN 0.870 nan 8.150 nan 0.000 0.479 98 I N -0.345 120.187 120.570 -0.064 0.000 2.235 98 I HA -0.036 4.134 4.170 -0.000 0.000 0.241 98 I C 0.478 176.589 176.117 -0.010 0.000 1.085 98 I CA 0.177 61.461 61.300 -0.027 0.000 1.378 98 I CB -0.723 37.238 38.000 -0.064 0.000 1.076 98 I HN 0.457 nan 8.210 nan 0.000 0.415 99 Q N 1.999 121.789 119.800 -0.016 0.000 2.394 99 Q HA -0.000 4.339 4.340 -0.000 0.000 0.303 99 Q C -1.646 174.383 176.000 0.048 0.000 1.117 99 Q CA -0.570 55.266 55.803 0.056 0.000 0.966 99 Q CB 0.055 28.886 28.738 0.154 0.000 1.275 99 Q HN 0.203 nan 8.270 nan 0.000 0.429 100 P HA -0.116 nan 4.420 nan 0.000 0.215 100 P C 1.062 178.402 177.300 0.066 0.000 1.160 100 P CA 1.272 64.412 63.100 0.067 0.000 0.869 100 P CB -0.152 31.587 31.700 0.065 0.000 0.782 101 H N -0.428 118.612 119.070 -0.049 0.000 2.554 101 H HA -0.053 4.503 4.556 -0.000 0.000 0.290 101 H C 0.546 175.830 175.328 -0.074 0.000 1.058 101 H CA 0.568 56.591 56.048 -0.042 0.000 1.224 101 H CB -1.401 28.340 29.762 -0.035 0.000 1.359 101 H HN 0.146 nan 8.280 nan 0.000 0.589 102 I N 1.827 122.063 120.570 -0.556 0.000 2.662 102 I HA 0.049 4.219 4.170 -0.000 0.000 0.291 102 I C 0.327 176.337 176.117 -0.178 0.000 1.046 102 I CA -0.269 60.702 61.300 -0.549 0.000 1.361 102 I CB 0.848 38.520 38.000 -0.546 0.000 1.429 102 I HN 0.122 nan 8.210 nan 0.000 0.558 103 N N 2.809 121.470 118.700 -0.064 0.000 2.328 103 N HA 0.356 5.096 4.740 -0.000 0.000 0.299 103 N C -1.022 174.481 175.510 -0.010 0.000 1.179 103 N CA -0.516 52.524 53.050 -0.017 0.000 0.793 103 N CB 2.318 40.813 38.487 0.013 0.000 1.366 103 N HN 0.127 nan 8.380 nan 0.000 0.493 104 V N 0.413 120.318 119.914 -0.015 0.000 2.585 104 V HA 0.312 4.432 4.120 -0.000 0.000 0.296 104 V C 1.276 177.354 176.094 -0.026 0.000 1.035 104 V CA -0.046 62.244 62.300 -0.017 0.000 1.084 104 V CB 0.059 31.872 31.823 -0.016 0.000 0.953 104 V HN 0.923 nan 8.190 nan 0.000 0.483 105 G N 3.228 112.012 108.800 -0.028 0.000 2.401 105 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.283 105 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.283 105 G C -0.606 174.270 174.900 -0.039 0.000 1.117 105 G CA 0.079 45.144 45.100 -0.058 0.000 1.051 105 G HN 0.848 nan 8.290 nan 0.000 0.510 106 D N -1.748 118.661 120.400 0.015 0.000 2.570 106 D HA 0.678 5.318 4.640 -0.000 0.000 0.244 106 D C -0.307 176.034 176.300 0.067 0.000 1.178 106 D CA -0.430 53.602 54.000 0.052 0.000 0.881 106 D CB 2.087 42.947 40.800 0.100 0.000 1.453 106 D HN 0.256 nan 8.370 nan 0.000 0.447 107 V N 1.301 121.253 119.914 0.063 0.000 2.513 107 V HA 0.524 4.644 4.120 -0.000 0.000 0.299 107 V C -0.651 175.477 176.094 0.057 0.000 1.035 107 V CA -0.699 61.631 62.300 0.050 0.000 0.889 107 V CB 1.338 33.178 31.823 0.029 0.000 0.988 107 V HN 0.321 nan 8.190 nan 0.000 0.440 108 L N 5.234 126.485 121.223 0.048 0.000 2.341 108 L HA 0.727 5.067 4.340 -0.000 0.000 0.278 108 L C -0.615 176.267 176.870 0.020 0.000 1.005 108 L CA -0.815 54.054 54.840 0.049 0.000 0.818 108 L CB 1.798 43.874 42.059 0.029 0.000 1.259 108 L HN 0.303 nan 8.230 nan 0.000 0.418 109 V N 1.069 120.993 119.914 0.017 0.000 2.850 109 V HA 0.562 4.682 4.120 -0.000 0.000 0.315 109 V C 0.142 176.235 176.094 -0.003 0.000 1.064 109 V CA -0.402 61.899 62.300 0.001 0.000 0.979 109 V CB 2.066 33.884 31.823 -0.009 0.000 1.039 109 V HN 0.790 nan 8.190 nan 0.000 0.452 110 T N 1.248 115.797 114.554 -0.008 0.000 2.840 110 T HA 0.325 4.675 4.350 -0.000 0.000 0.287 110 T C 0.832 175.528 174.700 -0.007 0.000 0.991 110 T CA 0.144 62.235 62.100 -0.014 0.000 0.964 110 T CB 1.458 70.313 68.868 -0.021 0.000 0.954 110 T HN 0.996 nan 8.240 nan 0.000 0.438 111 T N -0.011 114.540 114.554 -0.005 0.000 3.044 111 T HA 0.576 4.926 4.350 -0.000 0.000 0.255 111 T C 0.634 175.336 174.700 0.004 0.000 1.073 111 T CA 0.257 62.362 62.100 0.008 0.000 1.125 111 T CB 0.258 69.136 68.868 0.017 0.000 0.908 111 T HN 0.755 nan 8.240 nan 0.000 0.480 112 A N 0.060 122.872 122.820 -0.013 0.000 2.594 112 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 112 A C -0.826 176.732 177.584 -0.043 0.000 1.061 112 A CA -0.735 51.291 52.037 -0.018 0.000 0.689 112 A CB 1.564 20.552 19.000 -0.020 0.000 1.280 112 A HN 0.180 nan 8.150 nan 0.000 0.406 113 S N -0.079 115.598 115.700 -0.038 0.000 2.532 113 S HA 0.617 5.087 4.470 -0.000 0.000 0.301 113 S C -0.253 174.303 174.600 -0.073 0.000 1.083 113 S CA -0.488 57.673 58.200 -0.066 0.000 1.025 113 S CB 1.661 64.835 63.200 -0.044 0.000 1.056 113 S HN 0.822 nan 8.310 nan 0.000 0.494 114 V N 3.472 123.303 119.914 -0.139 0.000 2.555 114 V HA 0.229 4.349 4.120 -0.000 0.000 0.286 114 V C 0.495 176.562 176.094 -0.044 0.000 1.044 114 V CA -0.138 62.076 62.300 -0.144 0.000 1.026 114 V CB 0.363 31.968 31.823 -0.362 0.000 0.981 114 V HN 0.702 nan 8.190 nan 0.000 0.480 115 R N 5.414 125.926 120.500 0.019 0.000 2.429 115 R HA 0.325 4.665 4.340 -0.000 0.000 0.302 115 R C -0.176 176.191 176.300 0.111 0.000 1.268 115 R CA -0.107 56.030 56.100 0.062 0.000 1.090 115 R CB 0.067 30.410 30.300 0.072 0.000 1.102 115 R HN 0.637 nan 8.270 nan 0.000 0.522 116 L N 3.146 124.446 121.223 0.129 0.000 3.034 116 L HA 0.127 4.467 4.340 -0.000 0.000 0.245 116 L C 0.349 177.328 176.870 0.181 0.000 1.295 116 L CA -0.153 54.816 54.840 0.214 0.000 1.068 116 L CB -0.567 41.652 42.059 0.266 0.000 1.426 116 L HN 0.644 nan 8.230 nan 0.000 0.531 117 D N -1.068 119.415 120.400 0.138 0.000 3.368 117 D HA 0.396 5.036 4.640 -0.000 0.000 0.189 117 D C 0.835 177.204 176.300 0.116 0.000 1.279 117 D CA 0.357 54.430 54.000 0.123 0.000 1.206 117 D CB 1.394 42.256 40.800 0.102 0.000 1.136 117 D HN -0.095 nan 8.370 nan 0.000 0.490 118 G N -1.447 107.422 108.800 0.114 0.000 4.660 118 G HA2 0.333 4.293 3.960 -0.000 0.000 0.217 118 G HA3 0.333 4.293 3.960 -0.000 0.000 0.217 118 G C 0.508 175.509 174.900 0.169 0.000 0.646 118 G CA 0.767 45.928 45.100 0.101 0.000 0.852 118 G HN 0.666 nan 8.290 nan 0.000 0.640 119 A N 1.003 123.948 122.820 0.208 0.000 1.956 119 A HA 0.346 4.666 4.320 -0.000 0.000 0.212 119 A C 2.528 180.366 177.584 0.424 0.000 1.188 119 A CA 2.117 54.353 52.037 0.332 0.000 0.675 119 A CB -0.435 18.689 19.000 0.206 0.000 0.845 119 A HN 0.967 nan 8.150 nan 0.000 0.455 120 S N 0.599 116.450 115.700 0.251 0.000 2.423 120 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 120 S C 1.692 176.450 174.600 0.263 0.000 1.014 120 S CA 1.137 59.484 58.200 0.245 0.000 0.965 120 S CB -0.713 62.542 63.200 0.092 0.000 0.785 120 S HN 0.417 nan 8.310 nan 0.000 0.495 121 L N 1.014 122.303 121.223 0.110 0.000 2.349 121 L HA -0.104 4.236 4.340 -0.000 0.000 0.220 121 L C 2.455 179.229 176.870 -0.160 0.000 1.130 121 L CA 1.119 55.930 54.840 -0.047 0.000 0.791 121 L CB -0.771 41.202 42.059 -0.143 0.000 0.918 121 L HN 0.456 nan 8.230 nan 0.000 0.444 122 H N -1.395 117.660 119.070 -0.024 0.000 2.547 122 H HA -0.006 4.550 4.556 -0.000 0.000 0.272 122 H C 1.310 176.269 175.328 -0.615 0.000 0.989 122 H CA 1.050 56.886 56.048 -0.353 0.000 1.214 122 H CB 0.315 29.753 29.762 -0.541 0.000 1.389 122 H HN 0.368 nan 8.280 nan 0.000 0.577 123 F N -0.698 119.246 119.950 -0.010 0.000 2.752 123 F HA 0.508 5.035 4.527 -0.000 0.000 0.310 123 F C 0.865 176.560 175.800 -0.175 0.000 1.097 123 F CA 0.065 58.015 58.000 -0.084 0.000 1.238 123 F CB 0.984 39.922 39.000 -0.102 0.000 1.061 123 F HN -0.022 nan 8.300 nan 0.000 0.591 124 A N -0.282 122.538 122.820 -0.001 0.000 2.582 124 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 124 A C -2.963 174.607 177.584 -0.023 0.000 1.059 124 A CA -1.371 50.597 52.037 -0.115 0.000 0.705 124 A CB 0.418 19.172 19.000 -0.411 0.000 1.279 124 A HN -0.173 nan 8.150 nan 0.000 0.404 125 P HA 0.230 nan 4.420 nan 0.000 0.270 125 P C 0.858 178.212 177.300 0.090 0.000 1.223 125 P CA -0.270 62.858 63.100 0.046 0.000 0.785 125 P CB 0.371 32.109 31.700 0.063 0.000 0.923 126 M N 0.965 120.605 119.600 0.068 0.000 2.700 126 M HA -0.108 4.372 4.480 -0.000 0.000 0.249 126 M C 0.990 177.347 176.300 0.096 0.000 1.082 126 M CA 1.701 57.049 55.300 0.080 0.000 1.077 126 M CB -0.563 32.070 32.600 0.056 0.000 1.477 126 M HN 0.230 nan 8.290 nan 0.000 0.529 127 E N -0.447 119.817 120.200 0.108 0.000 2.060 127 E HA 0.065 4.415 4.350 -0.000 0.000 0.189 127 E C 0.188 176.857 176.600 0.116 0.000 0.974 127 E CA 0.514 56.968 56.400 0.089 0.000 0.808 127 E CB -0.225 29.519 29.700 0.073 0.000 0.768 127 E HN 0.456 nan 8.360 nan 0.000 0.453 128 F N 2.589 122.548 119.950 0.015 0.000 2.628 128 F HA 0.087 4.614 4.527 -0.000 0.000 0.362 128 F C -2.003 173.805 175.800 0.013 0.000 1.148 128 F CA -1.527 56.482 58.000 0.015 0.000 1.352 128 F CB 0.466 39.479 39.000 0.022 0.000 1.081 128 F HN -0.064 nan 8.300 nan 0.000 0.605 129 P HA 0.324 nan 4.420 nan 0.000 0.298 129 P C -1.863 175.556 177.300 0.198 0.000 1.334 129 P CA -0.769 62.373 63.100 0.070 0.000 0.942 129 P CB 1.766 33.416 31.700 -0.083 0.000 1.162 130 A N 2.838 125.737 122.820 0.132 0.000 2.906 130 A HA 0.340 4.660 4.320 -0.000 0.000 0.289 130 A C 0.181 177.801 177.584 0.060 0.000 1.675 130 A CA -0.221 51.878 52.037 0.103 0.000 1.372 130 A CB -1.042 17.988 19.000 0.049 0.000 1.091 130 A HN 0.431 nan 8.150 nan 0.000 0.579 131 V N 2.575 122.538 119.914 0.082 0.000 2.547 131 V HA 0.759 4.879 4.120 -0.000 0.000 0.299 131 V C 0.655 176.781 176.094 0.053 0.000 1.040 131 V CA -0.085 62.242 62.300 0.044 0.000 0.913 131 V CB 1.453 33.286 31.823 0.017 0.000 0.992 131 V HN 1.053 nan 8.190 nan 0.000 0.449 132 A N 4.616 127.460 122.820 0.040 0.000 2.260 132 A HA 0.455 4.775 4.320 -0.000 0.000 0.278 132 A C -0.031 177.593 177.584 0.067 0.000 1.269 132 A CA -0.227 51.835 52.037 0.042 0.000 0.824 132 A CB 0.245 19.262 19.000 0.029 0.000 1.238 132 A HN 0.910 nan 8.150 nan 0.000 0.507 133 D N -1.751 118.693 120.400 0.072 0.000 2.362 133 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 133 D C 0.465 176.846 176.300 0.135 0.000 1.050 133 D CA -0.532 53.533 54.000 0.108 0.000 0.839 133 D CB 1.209 42.067 40.800 0.096 0.000 1.283 133 D HN 0.268 nan 8.370 nan 0.000 0.477 134 F N 3.699 123.655 119.950 0.011 0.000 2.025 134 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 134 F C 2.223 178.028 175.800 0.008 0.000 1.132 134 F CA 2.472 60.476 58.000 0.007 0.000 1.191 134 F CB -0.598 38.405 39.000 0.005 0.000 0.963 134 F HN 0.560 nan 8.300 nan 0.000 0.481 135 A N -0.439 122.462 122.820 0.136 0.000 1.896 135 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 135 A C 2.348 179.894 177.584 -0.064 0.000 1.206 135 A CA 2.383 54.430 52.037 0.017 0.000 0.647 135 A CB -1.760 17.289 19.000 0.081 0.000 0.828 135 A HN 0.626 nan 8.150 nan 0.000 0.455 136 C N -1.416 117.872 119.300 -0.019 0.000 2.448 136 C HA 0.019 4.479 4.460 -0.000 0.000 0.280 136 C C 2.885 177.836 174.990 -0.066 0.000 1.398 136 C CA 1.223 60.225 59.018 -0.026 0.000 1.774 136 C CB -1.464 26.287 27.740 0.017 0.000 1.888 136 C HN 0.682 nan 8.230 nan 0.000 0.519 137 T N 0.469 114.960 114.554 -0.105 0.000 2.896 137 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 137 T C 1.821 176.396 174.700 -0.208 0.000 1.050 137 T CA 1.679 63.702 62.100 -0.128 0.000 1.140 137 T CB -0.374 68.430 68.868 -0.107 0.000 0.877 137 T HN 0.534 nan 8.240 nan 0.000 0.457 138 T N 2.464 116.810 114.554 -0.346 0.000 2.529 138 T HA -0.154 4.196 4.350 -0.000 0.000 0.261 138 T C 2.351 176.939 174.700 -0.188 0.000 1.110 138 T CA 1.598 63.484 62.100 -0.357 0.000 1.192 138 T CB -0.853 67.766 68.868 -0.416 0.000 0.864 138 T HN 0.430 nan 8.240 nan 0.000 0.407 139 A N 1.343 124.080 122.820 -0.139 0.000 1.848 139 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 139 A C 2.364 179.901 177.584 -0.079 0.000 1.220 139 A CA 2.102 54.085 52.037 -0.089 0.000 0.645 139 A CB -1.362 17.599 19.000 -0.065 0.000 0.842 139 A HN 0.513 nan 8.150 nan 0.000 0.451 140 L N -0.758 120.423 121.223 -0.070 0.000 2.082 140 L HA -0.316 4.024 4.340 -0.000 0.000 0.223 140 L C 2.551 179.384 176.870 -0.061 0.000 1.086 140 L CA 1.962 56.768 54.840 -0.056 0.000 0.793 140 L CB -0.701 41.331 42.059 -0.046 0.000 0.896 140 L HN 0.347 nan 8.230 nan 0.000 0.441 141 V N -0.737 119.132 119.914 -0.076 0.000 2.379 141 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 141 V C 2.273 178.326 176.094 -0.069 0.000 1.044 141 V CA 1.865 64.123 62.300 -0.070 0.000 1.036 141 V CB -0.452 31.323 31.823 -0.081 0.000 0.664 141 V HN 0.480 nan 8.190 nan 0.000 0.453 142 E N 0.907 121.061 120.200 -0.076 0.000 2.028 142 E HA -0.116 4.233 4.350 -0.000 0.000 0.190 142 E C 2.342 178.906 176.600 -0.061 0.000 0.984 142 E CA 1.211 57.571 56.400 -0.066 0.000 0.800 142 E CB -0.451 29.208 29.700 -0.068 0.000 0.758 142 E HN 0.530 nan 8.360 nan 0.000 0.448 143 A N 1.502 124.285 122.820 -0.061 0.000 2.032 143 A HA -0.177 4.143 4.320 -0.000 0.000 0.221 143 A C 2.319 179.862 177.584 -0.069 0.000 1.165 143 A CA 1.810 53.811 52.037 -0.060 0.000 0.645 143 A CB -0.611 18.356 19.000 -0.055 0.000 0.807 143 A HN 0.299 nan 8.150 nan 0.000 0.453 144 A N -0.192 122.586 122.820 -0.069 0.000 1.855 144 A HA -0.042 4.278 4.320 -0.000 0.000 0.213 144 A C 2.011 179.548 177.584 -0.079 0.000 1.195 144 A CA 1.430 53.421 52.037 -0.077 0.000 0.610 144 A CB -0.353 18.609 19.000 -0.063 0.000 0.837 144 A HN 0.484 nan 8.150 nan 0.000 0.444 145 K N 0.301 120.662 120.400 -0.066 0.000 2.442 145 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 145 K C 2.101 178.667 176.600 -0.057 0.000 1.042 145 K CA 1.072 57.324 56.287 -0.058 0.000 0.958 145 K CB -0.081 32.389 32.500 -0.050 0.000 0.766 145 K HN 0.500 nan 8.250 nan 0.000 0.474 146 S N 1.450 117.113 115.700 -0.062 0.000 2.406 146 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 146 S C 1.700 176.259 174.600 -0.069 0.000 1.030 146 S CA 0.553 58.718 58.200 -0.058 0.000 0.958 146 S CB 0.025 63.192 63.200 -0.055 0.000 0.811 146 S HN 0.384 nan 8.310 nan 0.000 0.489 147 I N -0.386 120.126 120.570 -0.097 0.000 3.883 147 I HA 0.359 4.529 4.170 -0.000 0.000 0.326 147 I C 0.821 176.851 176.117 -0.145 0.000 1.283 147 I CA 0.740 61.964 61.300 -0.128 0.000 1.161 147 I CB -1.101 36.791 38.000 -0.179 0.000 1.012 147 I HN 0.393 nan 8.210 nan 0.000 0.421 148 G N 2.270 111.009 108.800 -0.102 0.000 2.694 148 G HA2 0.127 4.087 3.960 -0.000 0.000 0.247 148 G HA3 0.127 4.087 3.960 -0.000 0.000 0.247 148 G C -0.173 174.700 174.900 -0.045 0.000 0.989 148 G CA 0.094 45.157 45.100 -0.061 0.000 1.252 148 G HN 1.319 nan 8.290 nan 0.000 0.483 149 A N 2.242 125.042 122.820 -0.034 0.000 2.429 149 A HA 0.830 5.150 4.320 -0.000 0.000 0.289 149 A C 0.379 177.950 177.584 -0.021 0.000 1.043 149 A CA 0.164 52.223 52.037 0.037 0.000 0.722 149 A CB 1.110 20.118 19.000 0.013 0.000 1.243 149 A HN 1.426 nan 8.150 nan 0.000 0.415 150 T N 3.339 117.876 114.554 -0.029 0.000 2.669 150 T HA 0.134 4.484 4.350 -0.000 0.000 0.245 150 T C 0.487 175.016 174.700 -0.286 0.000 1.053 150 T CA 1.194 63.204 62.100 -0.149 0.000 1.387 150 T CB -0.970 67.824 68.868 -0.123 0.000 1.045 150 T HN 0.582 nan 8.240 nan 0.000 0.531 151 T N 5.216 119.607 114.554 -0.273 0.000 2.799 151 T HA 0.295 4.645 4.350 -0.000 0.000 0.286 151 T C 0.014 174.508 174.700 -0.343 0.000 0.973 151 T CA -0.664 61.284 62.100 -0.254 0.000 1.035 151 T CB 0.586 69.387 68.868 -0.112 0.000 0.932 151 T HN 0.501 nan 8.240 nan 0.000 0.469 152 H N 1.091 120.153 119.070 -0.012 0.000 2.569 152 H HA 0.693 5.249 4.556 -0.000 0.000 0.357 152 H C -0.778 174.545 175.328 -0.007 0.000 1.153 152 H CA -0.624 55.422 56.048 -0.004 0.000 1.193 152 H CB 1.835 31.580 29.762 -0.029 0.000 1.602 152 H HN 0.275 nan 8.280 nan 0.000 0.523 153 V N 0.946 120.932 119.914 0.120 0.000 2.760 153 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 153 V C 0.366 176.486 176.094 0.044 0.000 1.077 153 V CA -0.178 62.155 62.300 0.056 0.000 0.910 153 V CB 1.871 33.710 31.823 0.026 0.000 1.008 153 V HN 1.108 nan 8.190 nan 0.000 0.424 154 G N 2.845 111.655 108.800 0.017 0.000 2.552 154 G HA2 0.424 4.384 3.960 -0.000 0.000 0.137 154 G HA3 0.424 4.384 3.960 -0.000 0.000 0.137 154 G C -1.423 173.461 174.900 -0.027 0.000 1.135 154 G CA 0.107 45.206 45.100 -0.001 0.000 1.047 154 G HN 0.793 nan 8.290 nan 0.000 0.501 155 V N 0.799 120.682 119.914 -0.052 0.000 2.581 155 V HA 0.803 4.923 4.120 -0.000 0.000 0.303 155 V C -0.047 175.965 176.094 -0.137 0.000 1.041 155 V CA -0.377 61.869 62.300 -0.091 0.000 0.907 155 V CB 1.390 33.148 31.823 -0.108 0.000 0.994 155 V HN 0.824 nan 8.190 nan 0.000 0.442 156 T N 2.373 116.835 114.554 -0.154 0.000 2.906 156 T HA 0.722 5.072 4.350 -0.000 0.000 0.295 156 T C -0.317 174.239 174.700 -0.240 0.000 1.061 156 T CA -0.393 61.593 62.100 -0.191 0.000 1.000 156 T CB 1.879 70.678 68.868 -0.115 0.000 1.103 156 T HN 0.997 nan 8.240 nan 0.000 0.486 157 A N 1.498 124.134 122.820 -0.306 0.000 2.260 157 A HA 0.625 4.945 4.320 -0.000 0.000 0.308 157 A C 0.425 177.982 177.584 -0.045 0.000 1.254 157 A CA -0.512 51.361 52.037 -0.273 0.000 0.874 157 A CB 0.534 19.258 19.000 -0.459 0.000 1.153 157 A HN 0.660 nan 8.150 nan 0.000 0.527 158 S N 2.906 118.594 115.700 -0.020 0.000 3.170 158 S HA 0.314 4.784 4.470 -0.000 0.000 0.257 158 S C 0.377 175.010 174.600 0.055 0.000 1.284 158 S CA -0.269 57.945 58.200 0.024 0.000 0.973 158 S CB -0.528 62.678 63.200 0.009 0.000 1.330 158 S HN 0.861 nan 8.310 nan 0.000 0.493 159 S N 2.408 118.144 115.700 0.061 0.000 2.549 159 S HA 0.097 4.567 4.470 -0.000 0.000 0.283 159 S C 0.822 175.437 174.600 0.026 0.000 1.320 159 S CA -0.297 57.916 58.200 0.022 0.000 1.058 159 S CB 0.655 63.781 63.200 -0.123 0.000 0.882 159 S HN 0.752 nan 8.310 nan 0.000 0.498 160 D N 1.833 122.269 120.400 0.059 0.000 2.349 160 D HA 0.124 4.764 4.640 -0.000 0.000 0.224 160 D C 0.469 176.810 176.300 0.068 0.000 1.029 160 D CA 0.501 54.546 54.000 0.076 0.000 0.879 160 D CB 0.196 41.061 40.800 0.107 0.000 0.906 160 D HN 0.651 nan 8.370 nan 0.000 0.528 161 T N -4.442 110.129 114.554 0.027 0.000 2.916 161 T HA 0.219 4.569 4.350 -0.000 0.000 0.305 161 T C 0.263 174.972 174.700 0.015 0.000 1.119 161 T CA -0.869 61.264 62.100 0.056 0.000 1.008 161 T CB 0.754 69.653 68.868 0.051 0.000 1.129 161 T HN -0.129 nan 8.240 nan 0.000 0.480 162 F N 1.000 120.924 119.950 -0.042 0.000 2.270 162 F HA 0.199 4.726 4.527 0.000 0.000 0.295 162 F C 1.244 176.853 175.800 -0.318 0.000 1.087 162 F CA 0.824 58.721 58.000 -0.172 0.000 1.365 162 F CB -0.085 38.839 39.000 -0.126 0.000 1.056 162 F HN 0.704 nan 8.300 nan 0.000 0.506 163 Y N 0.494 120.851 120.300 0.096 0.000 2.266 163 Y HA 0.119 4.669 4.550 -0.000 0.000 0.294 163 Y C -0.488 175.307 175.900 -0.174 0.000 1.127 163 Y CA 0.682 58.776 58.100 -0.011 0.000 1.140 163 Y CB -2.029 36.477 38.460 0.077 0.000 1.071 163 Y HN -0.030 nan 8.280 nan 0.000 0.525 164 P HA 0.011 nan 4.420 nan 0.000 0.216 164 P C 1.729 178.775 177.300 -0.423 0.000 1.156 164 P CA 1.923 64.948 63.100 -0.124 0.000 0.855 164 P CB -0.036 31.673 31.700 0.015 0.000 0.786 165 G N 0.300 108.771 108.800 -0.547 0.000 2.448 165 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 165 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 165 G C 1.346 175.651 174.900 -0.991 0.000 1.127 165 G CA 0.404 44.812 45.100 -1.153 0.000 0.766 165 G HN 0.392 nan 8.290 nan 0.000 0.552 166 Q N -0.167 119.148 119.800 -0.809 0.000 2.201 166 Q HA 0.232 4.572 4.340 -0.000 0.000 0.217 166 Q C -0.346 175.218 176.000 -0.726 0.000 0.860 166 Q CA -0.353 54.735 55.803 -1.191 0.000 0.984 166 Q CB 0.367 28.288 28.738 -1.361 0.000 1.095 166 Q HN 0.608 nan 8.270 nan 0.000 0.477 167 E N 1.919 121.837 120.200 -0.471 0.000 2.401 167 E HA -0.259 4.091 4.350 -0.000 0.000 0.272 167 E C -1.097 175.366 176.600 -0.228 0.000 1.895 167 E CA 0.479 56.712 56.400 -0.278 0.000 0.997 167 E CB 0.062 29.724 29.700 -0.063 0.000 0.834 167 E HN 0.296 nan 8.360 nan 0.000 0.334 168 R N 3.318 123.658 120.500 -0.268 0.000 2.502 168 R HA 0.196 4.536 4.340 -0.000 0.000 0.298 168 R C -0.461 175.785 176.300 -0.091 0.000 1.018 168 R CA -0.527 55.517 56.100 -0.093 0.000 0.899 168 R CB 0.776 31.030 30.300 -0.076 0.000 1.181 168 R HN 0.401 nan 8.270 nan 0.000 0.444 169 Y N 0.387 120.722 120.300 0.058 0.000 2.497 169 Y HA -0.022 4.528 4.550 -0.000 0.000 0.265 169 Y C 1.246 177.201 175.900 0.091 0.000 1.111 169 Y CA -0.076 58.065 58.100 0.068 0.000 1.288 169 Y CB 0.423 38.910 38.460 0.044 0.000 1.082 169 Y HN 0.530 nan 8.280 nan 0.000 0.536 170 D N 1.420 121.974 120.400 0.256 0.000 2.813 170 D HA -0.040 4.600 4.640 -0.000 0.000 0.248 170 D C 0.560 176.994 176.300 0.222 0.000 1.254 170 D CA 0.564 54.685 54.000 0.202 0.000 0.921 170 D CB -0.490 40.412 40.800 0.171 0.000 1.118 170 D HN 0.336 nan 8.370 nan 0.000 0.450 171 T N -4.410 110.270 114.554 0.210 0.000 2.735 171 T HA 0.163 4.513 4.350 -0.000 0.000 0.262 171 T C 1.129 175.935 174.700 0.177 0.000 0.955 171 T CA -0.901 61.308 62.100 0.181 0.000 1.022 171 T CB 1.036 70.000 68.868 0.160 0.000 1.455 171 T HN 0.135 nan 8.240 nan 0.000 0.583 172 Y N 0.946 121.229 120.300 -0.028 0.000 2.070 172 Y HA -0.170 4.380 4.550 -0.000 0.000 0.279 172 Y C 2.907 178.807 175.900 -0.001 0.000 1.134 172 Y CA 2.023 60.106 58.100 -0.028 0.000 1.113 172 Y CB -0.283 38.137 38.460 -0.066 0.000 0.981 172 Y HN 0.766 nan 8.280 nan 0.000 0.487 173 S N -0.890 114.744 115.700 -0.111 0.000 2.388 173 S HA 0.142 4.612 4.470 -0.000 0.000 0.223 173 S C 1.525 176.106 174.600 -0.032 0.000 1.034 173 S CA 0.642 58.718 58.200 -0.207 0.000 0.963 173 S CB -0.174 62.875 63.200 -0.252 0.000 0.827 173 S HN 0.938 nan 8.310 nan 0.000 0.481 174 G N 2.258 111.074 108.800 0.026 0.000 2.204 174 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 174 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 174 G C -0.153 174.802 174.900 0.090 0.000 1.062 174 G CA 0.055 45.220 45.100 0.108 0.000 0.798 174 G HN 0.995 nan 8.290 nan 0.000 0.496 175 R N -1.463 119.023 120.500 -0.023 0.000 2.686 175 R HA 0.772 5.112 4.340 -0.000 0.000 0.283 175 R C -1.121 175.112 176.300 -0.111 0.000 0.978 175 R CA -0.995 55.087 56.100 -0.030 0.000 0.897 175 R CB 2.267 32.556 30.300 -0.018 0.000 1.192 175 R HN 0.356 nan 8.270 nan 0.000 0.457 176 V N 3.227 123.084 119.914 -0.094 0.000 2.409 176 V HA 0.213 4.333 4.120 -0.000 0.000 0.290 176 V C 0.366 176.471 176.094 0.018 0.000 1.017 176 V CA -1.102 61.153 62.300 -0.075 0.000 0.841 176 V CB 1.320 33.047 31.823 -0.160 0.000 1.003 176 V HN 0.701 nan 8.190 nan 0.000 0.426 177 V N 6.218 126.159 119.914 0.043 0.000 2.752 177 V HA -0.043 4.077 4.120 -0.000 0.000 0.306 177 V C 2.036 178.127 176.094 -0.005 0.000 1.099 177 V CA 1.103 63.414 62.300 0.018 0.000 1.240 177 V CB 0.537 32.368 31.823 0.013 0.000 0.887 177 V HN 1.018 nan 8.190 nan 0.000 0.499 178 R N 4.399 124.886 120.500 -0.022 0.000 2.261 178 R HA -0.310 4.030 4.340 -0.000 0.000 0.252 178 R C 2.276 178.531 176.300 -0.076 0.000 1.116 178 R CA 2.961 59.039 56.100 -0.036 0.000 0.942 178 R CB -0.542 29.731 30.300 -0.044 0.000 0.932 178 R HN 0.899 nan 8.270 nan 0.000 0.441 179 R N -0.522 119.888 120.500 -0.150 0.000 2.168 179 R HA -0.223 4.117 4.340 -0.000 0.000 0.242 179 R C 2.055 178.172 176.300 -0.306 0.000 1.123 179 R CA 2.660 58.583 56.100 -0.295 0.000 0.928 179 R CB -0.610 29.398 30.300 -0.487 0.000 0.873 179 R HN 0.436 nan 8.270 nan 0.000 0.434 180 F N 0.303 120.226 119.950 -0.045 0.000 2.811 180 F HA 0.112 4.638 4.527 -0.000 0.000 0.301 180 F C 0.679 176.437 175.800 -0.069 0.000 1.151 180 F CA -0.289 57.673 58.000 -0.064 0.000 1.412 180 F CB 0.267 39.238 39.000 -0.048 0.000 1.113 180 F HN -0.082 nan 8.300 nan 0.000 0.579 181 K N 0.951 121.404 120.400 0.088 0.000 2.166 181 K HA 0.288 4.608 4.320 -0.000 0.000 0.273 181 K C 0.758 177.391 176.600 0.055 0.000 1.095 181 K CA 0.708 57.047 56.287 0.087 0.000 0.985 181 K CB -0.432 32.108 32.500 0.066 0.000 1.172 181 K HN 0.315 nan 8.250 nan 0.000 0.401 182 G N 1.646 110.488 108.800 0.071 0.000 2.184 182 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.206 182 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.206 182 G C 0.939 175.781 174.900 -0.096 0.000 0.995 182 G CA 0.344 45.450 45.100 0.010 0.000 0.651 182 G HN 0.630 nan 8.290 nan 0.000 0.511 183 S N -0.076 115.544 115.700 -0.133 0.000 2.356 183 S HA -0.073 4.397 4.470 -0.000 0.000 0.223 183 S C 2.302 176.553 174.600 -0.582 0.000 1.032 183 S CA 1.780 59.700 58.200 -0.465 0.000 1.005 183 S CB -0.369 62.704 63.200 -0.213 0.000 0.867 183 S HN 0.624 nan 8.310 nan 0.000 0.449 184 M N 1.145 120.702 119.600 -0.072 0.000 2.067 184 M HA -0.106 4.374 4.480 -0.000 0.000 0.260 184 M C 2.476 178.837 176.300 0.102 0.000 1.069 184 M CA 1.979 57.396 55.300 0.195 0.000 1.117 184 M CB -0.339 32.460 32.600 0.332 0.000 1.334 184 M HN 0.267 nan 8.290 nan 0.000 0.407 185 E N 0.450 120.678 120.200 0.047 0.000 2.209 185 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 185 E C 1.689 178.296 176.600 0.011 0.000 0.993 185 E CA 1.421 57.841 56.400 0.035 0.000 0.819 185 E CB -0.180 29.532 29.700 0.021 0.000 0.745 185 E HN 0.665 nan 8.360 nan 0.000 0.477 186 E N -0.929 119.230 120.200 -0.069 0.000 2.076 186 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 186 E C 2.028 178.679 176.600 0.085 0.000 0.979 186 E CA 0.445 56.799 56.400 -0.075 0.000 0.807 186 E CB -0.202 29.352 29.700 -0.242 0.000 0.761 186 E HN 0.327 nan 8.360 nan 0.000 0.454 187 W N 1.305 122.614 121.300 0.015 0.000 2.335 187 W HA -0.188 4.472 4.660 -0.000 0.000 0.311 187 W C 2.026 178.516 176.519 -0.048 0.000 1.213 187 W CA 0.213 57.540 57.345 -0.030 0.000 1.274 187 W CB -0.160 29.247 29.460 -0.089 0.000 1.148 187 W HN 0.157 nan 8.180 nan 0.000 0.498 188 Q N 0.329 120.259 119.800 0.217 0.000 2.263 188 Q HA -0.008 4.332 4.340 -0.000 0.000 0.175 188 Q C 0.757 176.800 176.000 0.071 0.000 0.826 188 Q CA 0.671 56.534 55.803 0.100 0.000 1.045 188 Q CB -0.327 28.457 28.738 0.077 0.000 1.140 188 Q HN 0.306 nan 8.270 nan 0.000 0.461 189 A N -1.156 121.716 122.820 0.086 0.000 2.604 189 A HA 0.137 4.457 4.320 -0.000 0.000 0.157 189 A C 1.085 178.706 177.584 0.061 0.000 1.680 189 A CA -0.311 51.759 52.037 0.055 0.000 1.227 189 A CB 0.105 19.133 19.000 0.048 0.000 1.493 189 A HN 0.420 nan 8.150 nan 0.000 0.453 190 M N -0.065 119.597 119.600 0.103 0.000 2.618 190 M HA 0.202 4.682 4.480 -0.000 0.000 0.240 190 M C 1.632 177.953 176.300 0.036 0.000 1.123 190 M CA 1.229 56.584 55.300 0.091 0.000 1.060 190 M CB 0.305 33.002 32.600 0.161 0.000 1.535 190 M HN 0.913 nan 8.290 nan 0.000 0.507 191 G N 0.373 109.188 108.800 0.024 0.000 2.279 191 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.223 191 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.223 191 G C 0.229 175.113 174.900 -0.027 0.000 1.015 191 G CA -0.052 45.046 45.100 -0.003 0.000 0.621 191 G HN 0.412 nan 8.290 nan 0.000 0.506 192 V N 0.535 120.412 119.914 -0.062 0.000 2.780 192 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 192 V C 1.747 177.759 176.094 -0.137 0.000 1.168 192 V CA 1.691 63.901 62.300 -0.151 0.000 1.305 192 V CB 0.073 31.717 31.823 -0.298 0.000 0.858 192 V HN 0.493 nan 8.190 nan 0.000 0.502 193 M N 2.803 122.317 119.600 -0.143 0.000 2.429 193 M HA 0.226 4.706 4.480 -0.000 0.000 0.265 193 M C 0.767 176.962 176.300 -0.174 0.000 1.120 193 M CA 1.352 56.575 55.300 -0.128 0.000 1.173 193 M CB -0.209 32.332 32.600 -0.098 0.000 1.343 193 M HN 0.999 nan 8.290 nan 0.000 0.464 194 N N -1.600 116.971 118.700 -0.215 0.000 2.972 194 N HA 0.354 5.094 4.740 -0.000 0.000 0.262 194 N C -1.801 173.554 175.510 -0.258 0.000 1.478 194 N CA -0.874 52.051 53.050 -0.209 0.000 0.841 194 N CB 1.066 39.497 38.487 -0.094 0.000 1.512 194 N HN -0.075 nan 8.380 nan 0.000 0.548 195 Y N -0.802 119.435 120.300 -0.104 0.000 2.377 195 Y HA 0.520 5.070 4.550 -0.000 0.000 0.339 195 Y C -0.049 175.781 175.900 -0.117 0.000 1.011 195 Y CA -0.343 57.679 58.100 -0.129 0.000 1.093 195 Y CB 1.628 39.986 38.460 -0.170 0.000 1.201 195 Y HN 0.901 nan 8.280 nan 0.000 0.455 196 E N 0.443 120.700 120.200 0.096 0.000 2.425 196 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 196 E C -1.121 175.500 176.600 0.036 0.000 1.061 196 E CA -0.790 55.635 56.400 0.041 0.000 0.877 196 E CB 1.241 30.959 29.700 0.030 0.000 1.590 196 E HN 0.466 nan 8.360 nan 0.000 0.462 197 M N -0.600 119.027 119.600 0.044 0.000 2.279 197 M HA 0.273 4.753 4.480 -0.000 0.000 0.299 197 M C 0.291 176.616 176.300 0.042 0.000 0.970 197 M CA 0.170 55.499 55.300 0.048 0.000 1.065 197 M CB 0.706 33.350 32.600 0.073 0.000 1.669 197 M HN 0.471 nan 8.290 nan 0.000 0.582 198 E N -0.010 120.209 120.200 0.031 0.000 2.511 198 E HA 0.080 4.430 4.350 -0.000 0.000 0.209 198 E C 1.793 178.388 176.600 -0.008 0.000 0.986 198 E CA 0.470 56.880 56.400 0.016 0.000 0.974 198 E CB 0.205 29.918 29.700 0.021 0.000 1.030 198 E HN 0.337 nan 8.360 nan 0.000 0.490 199 S N 0.862 116.559 115.700 -0.005 0.000 2.368 199 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 199 S C 2.276 176.860 174.600 -0.027 0.000 1.030 199 S CA 0.921 59.109 58.200 -0.020 0.000 0.999 199 S CB -0.464 62.727 63.200 -0.016 0.000 0.844 199 S HN 0.268 nan 8.310 nan 0.000 0.459 200 A N 1.969 124.783 122.820 -0.010 0.000 1.892 200 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 200 A C 2.449 180.020 177.584 -0.022 0.000 1.188 200 A CA 2.393 54.429 52.037 -0.000 0.000 0.631 200 A CB -1.692 17.324 19.000 0.027 0.000 0.822 200 A HN 0.569 nan 8.150 nan 0.000 0.447 201 T N -0.601 113.929 114.554 -0.040 0.000 2.942 201 T HA 0.013 4.363 4.350 -0.000 0.000 0.265 201 T C 1.775 176.349 174.700 -0.210 0.000 1.062 201 T CA 1.107 63.143 62.100 -0.106 0.000 1.139 201 T CB -0.198 68.622 68.868 -0.081 0.000 0.883 201 T HN 0.275 nan 8.240 nan 0.000 0.468 202 L N 1.049 122.174 121.223 -0.164 0.000 1.988 202 L HA 0.113 4.453 4.340 -0.000 0.000 0.207 202 L C 2.133 178.886 176.870 -0.196 0.000 1.071 202 L CA 1.606 56.316 54.840 -0.216 0.000 0.744 202 L CB -0.712 41.257 42.059 -0.150 0.000 0.893 202 L HN 0.200 nan 8.230 nan 0.000 0.433 203 L N -1.286 119.874 121.223 -0.106 0.000 1.970 203 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 203 L C 2.346 179.190 176.870 -0.043 0.000 1.071 203 L CA 1.940 56.748 54.840 -0.054 0.000 0.751 203 L CB -1.193 40.862 42.059 -0.008 0.000 0.889 203 L HN 0.301 nan 8.230 nan 0.000 0.432 204 T N 0.723 115.250 114.554 -0.045 0.000 2.529 204 T HA -0.328 4.022 4.350 -0.000 0.000 0.261 204 T C 1.818 176.408 174.700 -0.183 0.000 1.110 204 T CA 2.324 64.394 62.100 -0.050 0.000 1.192 204 T CB -0.499 68.345 68.868 -0.040 0.000 0.864 204 T HN 0.464 nan 8.240 nan 0.000 0.407 205 M N 0.500 119.908 119.600 -0.320 0.000 2.116 205 M HA -0.167 4.313 4.480 -0.000 0.000 0.255 205 M C 2.483 178.608 176.300 -0.293 0.000 1.075 205 M CA 1.912 56.933 55.300 -0.465 0.000 1.087 205 M CB -1.380 30.607 32.600 -1.022 0.000 1.340 205 M HN 0.276 nan 8.290 nan 0.000 0.402 206 C N 1.042 120.189 119.300 -0.256 0.000 2.473 206 C HA 0.068 4.528 4.460 -0.000 0.000 0.279 206 C C 3.292 178.254 174.990 -0.048 0.000 1.250 206 C CA 1.300 60.218 59.018 -0.166 0.000 1.713 206 C CB -1.269 26.363 27.740 -0.180 0.000 2.066 206 C HN 0.797 nan 8.230 nan 0.000 0.474 207 A N 0.496 123.319 122.820 0.004 0.000 2.042 207 A HA -0.174 4.146 4.320 -0.000 0.000 0.222 207 A C 1.766 179.447 177.584 0.163 0.000 1.167 207 A CA 2.337 54.450 52.037 0.126 0.000 0.649 207 A CB -0.622 18.527 19.000 0.248 0.000 0.809 207 A HN 0.821 nan 8.150 nan 0.000 0.457 208 S N -2.296 113.403 115.700 -0.003 0.000 2.526 208 S HA 0.513 4.983 4.470 -0.000 0.000 0.245 208 S C 0.217 174.795 174.600 -0.037 0.000 1.103 208 S CA -0.284 57.871 58.200 -0.075 0.000 1.095 208 S CB 0.322 63.229 63.200 -0.488 0.000 0.826 208 S HN 0.580 nan 8.310 nan 0.000 0.468 209 Q N 0.434 120.237 119.800 0.004 0.000 1.932 209 Q HA 0.270 4.610 4.340 -0.000 0.000 0.191 209 Q C 0.451 176.474 176.000 0.038 0.000 0.777 209 Q CA 0.024 55.837 55.803 0.017 0.000 0.953 209 Q CB 1.064 29.800 28.738 -0.003 0.000 1.231 209 Q HN 0.733 nan 8.270 nan 0.000 0.418 210 G N 1.893 110.724 108.800 0.051 0.000 2.298 210 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.287 210 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.287 210 G C -0.394 174.546 174.900 0.067 0.000 1.075 210 G CA 0.261 45.396 45.100 0.059 0.000 0.960 210 G HN 0.233 nan 8.290 nan 0.000 0.502 211 L N -0.507 120.759 121.223 0.072 0.000 2.439 211 L HA 0.488 4.828 4.340 -0.000 0.000 0.270 211 L C 0.762 177.698 176.870 0.110 0.000 0.972 211 L CA -1.085 53.819 54.840 0.108 0.000 0.836 211 L CB 1.752 43.886 42.059 0.125 0.000 1.255 211 L HN 0.180 nan 8.230 nan 0.000 0.404 212 R N 1.982 122.556 120.500 0.125 0.000 2.594 212 R HA 0.724 5.064 4.340 -0.000 0.000 0.272 212 R C -0.256 176.133 176.300 0.147 0.000 1.074 212 R CA 0.050 56.218 56.100 0.114 0.000 1.105 212 R CB 1.120 31.476 30.300 0.093 0.000 1.008 212 R HN 0.736 nan 8.270 nan 0.000 0.472 213 A N 0.621 123.506 122.820 0.107 0.000 2.597 213 A HA 0.705 5.025 4.320 -0.000 0.000 0.292 213 A C -1.064 176.558 177.584 0.063 0.000 1.057 213 A CA -0.200 51.901 52.037 0.106 0.000 0.674 213 A CB 1.825 20.869 19.000 0.074 0.000 1.278 213 A HN 0.774 nan 8.150 nan 0.000 0.416 214 G N -0.470 108.363 108.800 0.054 0.000 2.749 214 G HA2 0.741 4.701 3.960 -0.000 0.000 0.300 214 G HA3 0.741 4.701 3.960 -0.000 0.000 0.300 214 G C -1.286 173.628 174.900 0.024 0.000 1.352 214 G CA -0.068 45.048 45.100 0.028 0.000 0.789 214 G HN 1.388 nan 8.290 nan 0.000 0.509 215 M N 1.241 120.848 119.600 0.011 0.000 2.310 215 M HA 0.420 4.900 4.480 -0.000 0.000 0.242 215 M C -1.923 174.379 176.300 0.003 0.000 1.000 215 M CA -0.553 54.753 55.300 0.010 0.000 0.970 215 M CB 1.511 34.115 32.600 0.006 0.000 2.191 215 M HN 0.659 nan 8.290 nan 0.000 0.470 216 V N 4.387 124.304 119.914 0.005 0.000 2.850 216 V HA 1.070 5.190 4.120 -0.000 0.000 0.315 216 V C -0.792 175.308 176.094 0.009 0.000 1.064 216 V CA 0.356 62.658 62.300 0.003 0.000 0.979 216 V CB 1.816 33.638 31.823 -0.002 0.000 1.039 216 V HN 1.064 nan 8.190 nan 0.000 0.452 217 A N 3.206 126.033 122.820 0.013 0.000 2.540 217 A HA 0.901 5.221 4.320 -0.000 0.000 0.291 217 A C -0.454 177.144 177.584 0.024 0.000 1.083 217 A CA -0.171 51.876 52.037 0.017 0.000 0.650 217 A CB 1.199 20.208 19.000 0.015 0.000 1.292 217 A HN 1.724 nan 8.150 nan 0.000 0.435 218 G N -0.899 107.916 108.800 0.025 0.000 2.533 218 G HA2 0.600 4.560 3.960 -0.000 0.000 0.304 218 G HA3 0.600 4.560 3.960 -0.000 0.000 0.304 218 G C -1.085 173.827 174.900 0.019 0.000 1.263 218 G CA -0.548 44.569 45.100 0.028 0.000 0.964 218 G HN 1.192 nan 8.290 nan 0.000 0.479 219 V N 2.389 122.312 119.914 0.015 0.000 2.405 219 V HA 0.136 4.256 4.120 -0.000 0.000 0.264 219 V C 1.438 177.534 176.094 0.004 0.000 1.048 219 V CA -0.180 62.123 62.300 0.005 0.000 0.966 219 V CB 0.923 32.743 31.823 -0.006 0.000 1.015 219 V HN 0.757 nan 8.190 nan 0.000 0.477 220 I N 4.751 125.328 120.570 0.011 0.000 2.584 220 I HA 0.212 4.382 4.170 -0.000 0.000 0.255 220 I C 0.469 176.593 176.117 0.011 0.000 1.145 220 I CA 1.172 62.480 61.300 0.013 0.000 1.462 220 I CB 0.876 38.891 38.000 0.026 0.000 1.102 220 I HN 0.473 nan 8.210 nan 0.000 0.433 221 V N 1.152 121.072 119.914 0.010 0.000 3.098 221 V HA 0.364 4.484 4.120 -0.000 0.000 0.294 221 V C -1.640 174.456 176.094 0.003 0.000 1.351 221 V CA -0.870 61.435 62.300 0.009 0.000 0.999 221 V CB 2.001 33.835 31.823 0.019 0.000 1.104 221 V HN 0.303 nan 8.190 nan 0.000 0.438 222 N N 4.686 123.385 118.700 -0.000 0.000 2.501 222 N HA 0.334 5.073 4.740 -0.000 0.000 0.245 222 N C 0.976 176.492 175.510 0.010 0.000 0.974 222 N CA -0.243 52.804 53.050 -0.004 0.000 0.941 222 N CB 1.705 40.183 38.487 -0.015 0.000 1.122 222 N HN 0.863 nan 8.380 nan 0.000 0.507 223 R N 1.549 122.061 120.500 0.020 0.000 2.115 223 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 223 R C 1.503 177.821 176.300 0.031 0.000 1.111 223 R CA 1.824 57.941 56.100 0.028 0.000 0.976 223 R CB -0.880 29.440 30.300 0.033 0.000 0.870 223 R HN 0.475 nan 8.270 nan 0.000 0.445 224 T N -1.486 113.087 114.554 0.032 0.000 2.897 224 T HA -0.226 4.124 4.350 -0.000 0.000 0.271 224 T C 1.019 175.731 174.700 0.021 0.000 1.084 224 T CA 0.817 62.935 62.100 0.030 0.000 1.123 224 T CB -0.110 68.775 68.868 0.030 0.000 0.865 224 T HN 0.509 nan 8.240 nan 0.000 0.496 225 Q N 0.637 120.447 119.800 0.017 0.000 2.316 225 Q HA 0.227 4.567 4.340 -0.000 0.000 0.215 225 Q C 1.195 177.204 176.000 0.015 0.000 1.020 225 Q CA -0.434 55.377 55.803 0.013 0.000 0.970 225 Q CB 0.723 29.465 28.738 0.008 0.000 1.187 225 Q HN 0.672 nan 8.270 nan 0.000 0.546 226 Q N -0.517 119.291 119.800 0.013 0.000 2.445 226 Q HA 0.080 4.420 4.340 -0.000 0.000 0.257 226 Q C -0.528 175.479 176.000 0.013 0.000 0.806 226 Q CA 0.024 55.836 55.803 0.015 0.000 0.987 226 Q CB 0.094 28.840 28.738 0.014 0.000 1.248 226 Q HN 0.628 nan 8.270 nan 0.000 0.542 227 E N 3.982 124.188 120.200 0.010 0.000 1.791 227 E HA 0.252 4.602 4.350 -0.000 0.000 0.263 227 E C 0.767 177.371 176.600 0.007 0.000 1.213 227 E CA -0.325 56.080 56.400 0.008 0.000 0.991 227 E CB -0.356 29.348 29.700 0.006 0.000 1.068 227 E HN 0.503 nan 8.360 nan 0.000 0.417 228 I N -0.215 120.361 120.570 0.009 0.000 3.665 228 I HA -0.041 4.129 4.170 -0.000 0.000 0.224 228 I C -1.140 174.979 176.117 0.003 0.000 1.375 228 I CA -1.204 60.101 61.300 0.008 0.000 1.087 228 I CB -0.103 37.904 38.000 0.012 0.000 1.499 228 I HN 0.261 nan 8.210 nan 0.000 0.808 229 P HA 0.001 nan 4.420 nan 0.000 0.196 229 P C -0.300 176.997 177.300 -0.006 0.000 1.130 229 P CA 0.646 63.742 63.100 -0.005 0.000 0.860 229 P CB 0.077 31.774 31.700 -0.006 0.000 0.705 230 N N -4.240 114.456 118.700 -0.005 0.000 5.966 230 N HA 0.046 4.786 4.740 -0.000 0.000 0.159 230 N C 0.504 176.010 175.510 -0.007 0.000 1.012 230 N CA 0.375 53.422 53.050 -0.006 0.000 0.941 230 N CB 0.065 38.546 38.487 -0.009 0.000 1.571 230 N HN 0.132 nan 8.380 nan 0.000 0.706 231 A N 1.602 124.419 122.820 -0.005 0.000 1.896 231 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 231 A C 1.707 179.285 177.584 -0.010 0.000 1.206 231 A CA 2.692 54.725 52.037 -0.006 0.000 0.647 231 A CB -0.500 18.497 19.000 -0.005 0.000 0.828 231 A HN 0.761 nan 8.150 nan 0.000 0.455 232 E N -0.428 119.765 120.200 -0.012 0.000 2.110 232 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 232 E C 1.969 178.555 176.600 -0.024 0.000 0.988 232 E CA 1.833 58.224 56.400 -0.016 0.000 0.804 232 E CB -0.755 28.935 29.700 -0.016 0.000 0.745 232 E HN 0.551 nan 8.360 nan 0.000 0.458 233 T N 0.827 115.366 114.554 -0.025 0.000 2.881 233 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 233 T C 1.513 176.197 174.700 -0.028 0.000 1.068 233 T CA 1.275 63.354 62.100 -0.034 0.000 1.131 233 T CB -0.130 68.721 68.868 -0.028 0.000 0.871 233 T HN 0.162 nan 8.240 nan 0.000 0.479 234 M N 0.609 120.199 119.600 -0.017 0.000 2.394 234 M HA 0.095 4.575 4.480 -0.000 0.000 0.264 234 M C 2.006 178.299 176.300 -0.011 0.000 1.073 234 M CA 1.118 56.411 55.300 -0.010 0.000 1.111 234 M CB -0.598 31.999 32.600 -0.005 0.000 1.401 234 M HN 0.149 nan 8.290 nan 0.000 0.448 235 K N -0.086 120.305 120.400 -0.015 0.000 2.404 235 K HA 0.011 4.331 4.320 -0.000 0.000 0.194 235 K C 1.665 178.258 176.600 -0.011 0.000 1.023 235 K CA 0.063 56.343 56.287 -0.011 0.000 1.094 235 K CB 0.415 32.908 32.500 -0.011 0.000 0.841 235 K HN 0.367 nan 8.250 nan 0.000 0.523 236 Q N -0.520 119.262 119.800 -0.030 0.000 2.046 236 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 236 Q C 1.638 177.636 176.000 -0.003 0.000 0.975 236 Q CA 1.914 57.681 55.803 -0.060 0.000 0.836 236 Q CB -0.015 28.645 28.738 -0.129 0.000 0.896 236 Q HN 0.229 nan 8.270 nan 0.000 0.428 237 T N 1.537 116.093 114.554 0.003 0.000 2.788 237 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 237 T C 0.965 175.686 174.700 0.034 0.000 1.044 237 T CA 1.092 63.211 62.100 0.032 0.000 1.139 237 T CB -0.183 68.695 68.868 0.018 0.000 0.867 237 T HN 0.319 nan 8.240 nan 0.000 0.454 238 E N 0.961 121.171 120.200 0.016 0.000 2.428 238 E HA 0.082 4.432 4.350 -0.000 0.000 0.199 238 E C 0.927 177.536 176.600 0.014 0.000 1.172 238 E CA 0.015 56.419 56.400 0.006 0.000 0.941 238 E CB -0.026 29.670 29.700 -0.006 0.000 1.001 238 E HN 0.323 nan 8.360 nan 0.000 0.501 239 S N -1.991 113.734 115.700 0.042 0.000 4.026 239 S HA -0.009 4.461 4.470 -0.000 0.000 0.198 239 S C 0.993 175.647 174.600 0.091 0.000 1.069 239 S CA -0.407 57.825 58.200 0.055 0.000 1.200 239 S CB -0.228 63.011 63.200 0.065 0.000 1.385 239 S HN 0.233 nan 8.310 nan 0.000 0.449 240 H N 2.674 121.733 119.070 -0.017 0.000 2.253 240 H HA 0.233 4.789 4.556 -0.000 0.000 0.299 240 H C 2.332 177.650 175.328 -0.018 0.000 1.064 240 H CA 2.301 58.338 56.048 -0.018 0.000 1.264 240 H CB -0.522 29.230 29.762 -0.017 0.000 1.371 240 H HN 0.421 nan 8.280 nan 0.000 0.493 241 A N -0.099 122.792 122.820 0.119 0.000 1.933 241 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 241 A C 2.673 180.266 177.584 0.015 0.000 1.175 241 A CA 1.735 53.800 52.037 0.046 0.000 0.628 241 A CB -0.868 18.158 19.000 0.044 0.000 0.814 241 A HN 0.282 nan 8.150 nan 0.000 0.444 242 V N -0.178 119.746 119.914 0.017 0.000 2.407 242 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 242 V C 2.467 178.552 176.094 -0.016 0.000 1.055 242 V CA 2.339 64.638 62.300 -0.003 0.000 1.049 242 V CB -0.575 31.244 31.823 -0.006 0.000 0.662 242 V HN 0.540 nan 8.190 nan 0.000 0.455 243 K N -0.333 120.054 120.400 -0.022 0.000 2.062 243 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 243 K C 2.068 178.638 176.600 -0.051 0.000 1.051 243 K CA 1.253 57.516 56.287 -0.041 0.000 0.941 243 K CB -0.211 32.253 32.500 -0.059 0.000 0.719 243 K HN 0.372 nan 8.250 nan 0.000 0.440 244 I N 0.518 121.051 120.570 -0.061 0.000 2.264 244 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 244 I C 2.249 178.342 176.117 -0.040 0.000 1.111 244 I CA 0.942 62.206 61.300 -0.060 0.000 1.382 244 I CB -0.202 37.762 38.000 -0.059 0.000 1.060 244 I HN 0.016 nan 8.210 nan 0.000 0.418 245 V N 0.343 120.241 119.914 -0.027 0.000 2.809 245 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 245 V C 2.109 178.191 176.094 -0.021 0.000 1.080 245 V CA 1.385 63.673 62.300 -0.019 0.000 1.102 245 V CB 0.290 32.107 31.823 -0.010 0.000 0.705 245 V HN 0.248 nan 8.190 nan 0.000 0.475 246 V N -0.932 118.967 119.914 -0.025 0.000 2.685 246 V HA 0.002 4.122 4.120 -0.000 0.000 0.244 246 V C 2.534 178.612 176.094 -0.027 0.000 1.054 246 V CA 1.267 63.554 62.300 -0.023 0.000 1.076 246 V CB -0.491 31.319 31.823 -0.021 0.000 0.725 246 V HN 0.461 nan 8.190 nan 0.000 0.467 247 E N 1.426 121.606 120.200 -0.035 0.000 2.085 247 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 247 E C 2.232 178.810 176.600 -0.037 0.000 0.994 247 E CA 1.890 58.266 56.400 -0.039 0.000 0.801 247 E CB -0.249 29.419 29.700 -0.053 0.000 0.743 247 E HN 0.511 nan 8.360 nan 0.000 0.453 248 A N 1.129 123.927 122.820 -0.037 0.000 1.873 248 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 248 A C 2.488 180.055 177.584 -0.030 0.000 1.186 248 A CA 2.302 54.318 52.037 -0.036 0.000 0.616 248 A CB -0.893 18.087 19.000 -0.034 0.000 0.823 248 A HN 0.334 nan 8.150 nan 0.000 0.442 249 A N -0.385 122.420 122.820 -0.025 0.000 1.958 249 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 249 A C 2.240 179.810 177.584 -0.023 0.000 1.178 249 A CA 1.989 54.012 52.037 -0.023 0.000 0.642 249 A CB -0.543 18.444 19.000 -0.021 0.000 0.816 249 A HN 0.566 nan 8.150 nan 0.000 0.453 250 R N -0.745 119.741 120.500 -0.023 0.000 2.082 250 R HA -0.152 4.188 4.340 -0.000 0.000 0.228 250 R C 2.496 178.784 176.300 -0.021 0.000 1.140 250 R CA 1.860 57.947 56.100 -0.021 0.000 0.920 250 R CB -0.307 29.981 30.300 -0.021 0.000 0.828 250 R HN 0.540 nan 8.270 nan 0.000 0.430 251 R N 0.206 120.692 120.500 -0.025 0.000 2.133 251 R HA -0.161 4.179 4.340 -0.000 0.000 0.247 251 R C 1.944 178.231 176.300 -0.021 0.000 1.151 251 R CA 1.431 57.516 56.100 -0.025 0.000 0.971 251 R CB -0.394 29.886 30.300 -0.033 0.000 0.866 251 R HN 0.291 nan 8.270 nan 0.000 0.447 252 L N 1.072 122.281 121.223 -0.022 0.000 2.645 252 L HA 0.120 4.460 4.340 -0.000 0.000 0.234 252 L C 0.580 177.441 176.870 -0.014 0.000 1.165 252 L CA -0.302 54.528 54.840 -0.016 0.000 0.944 252 L CB -0.158 41.891 42.059 -0.016 0.000 1.149 252 L HN 0.128 nan 8.230 nan 0.000 0.446 253 L N 0.000 121.214 121.223 -0.015 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502