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 1rxc_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS 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 0.000 174.581 174.600 -0.032 0.000 1.055 4 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 4 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 5 D N 1.494 121.887 120.400 -0.010 0.000 2.347 5 D HA 0.132 4.773 4.640 0.002 0.000 0.213 5 D C 0.993 177.303 176.300 0.016 0.000 0.985 5 D CA 1.330 55.332 54.000 0.003 0.000 0.879 5 D CB 0.392 41.199 40.800 0.011 0.000 0.919 5 D HN 0.539 nan 8.370 nan 0.000 0.526 6 V N -3.055 116.866 119.914 0.013 0.000 3.074 6 V HA 0.400 4.521 4.120 0.002 0.000 0.314 6 V C 0.727 176.836 176.094 0.025 0.000 1.117 6 V CA -1.014 61.314 62.300 0.047 0.000 1.014 6 V CB 1.610 33.467 31.823 0.056 0.000 1.057 6 V HN -0.145 nan 8.190 nan 0.000 0.438 7 F N 0.331 120.223 119.950 -0.097 0.000 2.293 7 F HA 0.110 4.638 4.527 0.002 0.000 0.297 7 F C 1.856 177.427 175.800 -0.381 0.000 1.089 7 F CA 2.257 60.110 58.000 -0.245 0.000 1.377 7 F CB 0.138 38.956 39.000 -0.303 0.000 1.051 7 F HN 0.832 nan 8.300 nan 0.000 0.511 8 H N -1.752 117.363 119.070 0.076 0.000 2.521 8 H HA 0.248 4.805 4.556 0.002 0.000 0.267 8 H C 1.896 177.217 175.328 -0.012 0.000 0.963 8 H CA 0.713 56.777 56.048 0.027 0.000 1.175 8 H CB -0.087 29.662 29.762 -0.022 0.000 1.450 8 H HN 0.050 nan 8.280 nan 0.000 0.472 9 L N 0.019 121.275 121.223 0.055 0.000 2.395 9 L HA 0.152 4.493 4.340 0.002 0.000 0.218 9 L C 0.913 177.911 176.870 0.214 0.000 1.130 9 L CA 0.625 55.525 54.840 0.100 0.000 0.826 9 L CB -0.213 41.850 42.059 0.006 0.000 0.941 9 L HN 0.527 nan 8.230 nan 0.000 0.451 10 G N 1.402 110.254 108.800 0.086 0.000 2.298 10 G HA2 -0.262 3.699 3.960 0.002 0.000 0.287 10 G HA3 -0.262 3.699 3.960 0.002 0.000 0.287 10 G C -0.339 174.622 174.900 0.101 0.000 1.075 10 G CA 0.028 45.178 45.100 0.084 0.000 0.960 10 G HN 0.241 nan 8.290 nan 0.000 0.502 11 L N -0.164 121.090 121.223 0.051 0.000 2.388 11 L HA 0.831 5.172 4.340 0.002 0.000 0.264 11 L C 0.613 177.494 176.870 0.019 0.000 0.998 11 L CA -0.586 54.278 54.840 0.039 0.000 0.817 11 L CB 2.560 44.646 42.059 0.046 0.000 1.338 11 L HN 0.404 nan 8.230 nan 0.000 0.414 12 T N -2.860 111.702 114.554 0.013 0.000 2.950 12 T HA 0.326 4.677 4.350 0.002 0.000 0.288 12 T C 0.621 175.326 174.700 0.008 0.000 1.035 12 T CA -0.778 61.326 62.100 0.007 0.000 1.028 12 T CB 2.153 71.022 68.868 0.001 0.000 1.109 12 T HN 0.626 nan 8.240 nan 0.000 0.514 13 K N 0.679 121.083 120.400 0.007 0.000 2.103 13 K HA -0.162 4.159 4.320 0.002 0.000 0.207 13 K C 2.174 178.775 176.600 0.002 0.000 1.048 13 K CA 1.507 57.798 56.287 0.006 0.000 0.930 13 K CB -0.264 32.240 32.500 0.007 0.000 0.716 13 K HN 0.700 nan 8.250 nan 0.000 0.444 14 N N 0.438 119.138 118.700 -0.000 0.000 2.149 14 N HA -0.193 4.548 4.740 0.002 0.000 0.188 14 N C 0.886 176.393 175.510 -0.006 0.000 1.019 14 N CA 1.538 54.586 53.050 -0.004 0.000 0.857 14 N CB -0.056 38.427 38.487 -0.006 0.000 0.997 14 N HN 0.241 nan 8.380 nan 0.000 0.426 15 D N 0.714 121.111 120.400 -0.005 0.000 2.149 15 D HA -0.128 4.513 4.640 0.002 0.000 0.198 15 D C 1.906 178.202 176.300 -0.005 0.000 0.990 15 D CA 0.645 54.641 54.000 -0.008 0.000 0.839 15 D CB -0.172 40.626 40.800 -0.004 0.000 0.948 15 D HN 0.273 nan 8.370 nan 0.000 0.460 16 L N 0.088 121.310 121.223 -0.001 0.000 2.217 16 L HA -0.025 4.316 4.340 0.002 0.000 0.211 16 L C 0.925 177.792 176.870 -0.006 0.000 1.107 16 L CA 0.762 55.600 54.840 -0.003 0.000 0.783 16 L CB -0.400 41.657 42.059 -0.005 0.000 0.919 16 L HN 0.024 nan 8.230 nan 0.000 0.442 17 Q N -0.581 119.215 119.800 -0.006 0.000 2.475 17 Q HA -0.269 4.072 4.340 0.002 0.000 0.280 17 Q C 0.993 176.988 176.000 -0.008 0.000 1.234 17 Q CA 0.367 56.166 55.803 -0.007 0.000 0.873 17 Q CB -1.706 27.029 28.738 -0.006 0.000 1.256 17 Q HN 0.640 nan 8.270 nan 0.000 0.475 18 G N -2.389 106.406 108.800 -0.009 0.000 2.141 18 G HA2 -0.214 3.747 3.960 0.002 0.000 0.242 18 G HA3 -0.214 3.747 3.960 0.002 0.000 0.242 18 G C 0.183 175.072 174.900 -0.018 0.000 0.982 18 G CA 0.103 45.196 45.100 -0.011 0.000 0.662 18 G HN 1.064 nan 8.290 nan 0.000 0.527 19 A N 0.274 123.081 122.820 -0.022 0.000 2.477 19 A HA 0.669 4.990 4.320 0.002 0.000 0.246 19 A C 1.414 178.965 177.584 -0.055 0.000 1.078 19 A CA 1.555 53.571 52.037 -0.036 0.000 0.770 19 A CB 0.335 19.314 19.000 -0.035 0.000 1.011 19 A HN 1.606 nan 8.150 nan 0.000 0.494 20 T N -0.000 114.511 114.554 -0.071 0.000 3.043 20 T HA 0.415 4.766 4.350 0.002 0.000 0.272 20 T C -0.028 174.574 174.700 -0.164 0.000 0.990 20 T CA 0.022 62.063 62.100 -0.098 0.000 0.897 20 T CB -0.525 68.306 68.868 -0.062 0.000 1.111 20 T HN 0.563 nan 8.240 nan 0.000 0.529 21 L N 1.539 122.665 121.223 -0.161 0.000 2.410 21 L HA 0.867 5.208 4.340 0.002 0.000 0.270 21 L C -1.496 175.251 176.870 -0.204 0.000 0.983 21 L CA -0.983 53.736 54.840 -0.202 0.000 0.822 21 L CB 1.867 43.855 42.059 -0.118 0.000 1.285 21 L HN 0.192 nan 8.230 nan 0.000 0.409 22 A N 6.039 128.682 122.820 -0.296 0.000 2.343 22 A HA 0.679 5.000 4.320 0.002 0.000 0.308 22 A C -0.810 176.725 177.584 -0.082 0.000 1.092 22 A CA -0.549 51.377 52.037 -0.183 0.000 0.751 22 A CB 0.908 19.770 19.000 -0.230 0.000 1.203 22 A HN 0.685 nan 8.150 nan 0.000 0.452 23 I N 2.658 123.216 120.570 -0.020 0.000 2.416 23 I HA 0.325 4.496 4.170 0.002 0.000 0.288 23 I C -0.100 176.049 176.117 0.054 0.000 1.051 23 I CA -0.432 60.877 61.300 0.016 0.000 1.375 23 I CB 1.523 39.523 38.000 0.001 0.000 1.407 23 I HN 0.451 nan 8.210 nan 0.000 0.516 24 V N 5.303 125.265 119.914 0.080 0.000 2.320 24 V HA 0.458 4.579 4.120 0.002 0.000 0.268 24 V C -2.521 173.615 176.094 0.070 0.000 1.021 24 V CA -1.816 60.547 62.300 0.106 0.000 0.813 24 V CB 0.390 32.317 31.823 0.174 0.000 1.054 24 V HN 0.487 nan 8.190 nan 0.000 0.444 25 P HA 0.317 nan 4.420 nan 0.000 0.276 25 P C 0.995 178.313 177.300 0.030 0.000 1.252 25 P CA 0.234 63.349 63.100 0.025 0.000 0.802 25 P CB 1.963 33.665 31.700 0.003 0.000 1.035 26 G N 0.059 108.866 108.800 0.013 0.000 2.408 26 G HA2 -0.087 3.874 3.960 0.002 0.000 0.215 26 G HA3 -0.087 3.874 3.960 0.002 0.000 0.215 26 G C 0.301 175.193 174.900 -0.013 0.000 1.156 26 G CA 0.459 45.562 45.100 0.004 0.000 0.793 26 G HN 0.512 nan 8.290 nan 0.000 0.535 27 D N 0.165 120.553 120.400 -0.020 0.000 2.280 27 D HA 0.307 4.948 4.640 0.002 0.000 0.243 27 D C -1.403 174.881 176.300 -0.025 0.000 1.129 27 D CA -2.477 51.504 54.000 -0.033 0.000 0.848 27 D CB 1.955 42.731 40.800 -0.039 0.000 1.107 27 D HN -0.084 nan 8.370 nan 0.000 0.471 28 P HA -0.115 nan 4.420 nan 0.000 0.217 28 P C 0.544 177.834 177.300 -0.017 0.000 1.148 28 P CA 0.948 64.044 63.100 -0.006 0.000 0.828 28 P CB 0.348 32.040 31.700 -0.013 0.000 0.783 29 D N -1.402 118.977 120.400 -0.034 0.000 2.317 29 D HA -0.079 4.562 4.640 0.002 0.000 0.211 29 D C 1.980 178.230 176.300 -0.083 0.000 0.966 29 D CA 0.628 54.599 54.000 -0.049 0.000 0.876 29 D CB -0.149 40.626 40.800 -0.042 0.000 0.927 29 D HN 0.175 nan 8.370 nan 0.000 0.519 30 R N 0.584 121.038 120.500 -0.076 0.000 2.193 30 R HA -0.015 4.326 4.340 0.002 0.000 0.213 30 R C 2.034 178.251 176.300 -0.138 0.000 1.055 30 R CA 0.250 56.295 56.100 -0.091 0.000 0.995 30 R CB 0.059 30.324 30.300 -0.058 0.000 0.893 30 R HN -0.091 nan 8.270 nan 0.000 0.459 31 V N 0.926 120.754 119.914 -0.144 0.000 2.332 31 V HA -0.265 3.856 4.120 0.002 0.000 0.248 31 V C 2.203 178.019 176.094 -0.464 0.000 1.055 31 V CA 2.290 64.473 62.300 -0.195 0.000 1.038 31 V CB -0.451 31.325 31.823 -0.078 0.000 0.651 31 V HN 0.479 nan 8.190 nan 0.000 0.450 32 E N -0.033 119.775 120.200 -0.654 0.000 2.106 32 E HA -0.261 4.090 4.350 0.002 0.000 0.192 32 E C 2.178 178.419 176.600 -0.598 0.000 0.984 32 E CA 1.170 56.936 56.400 -1.058 0.000 0.806 32 E CB 0.031 29.218 29.700 -0.855 0.000 0.750 32 E HN 0.479 nan 8.360 nan 0.000 0.458 33 K N 0.358 120.552 120.400 -0.343 0.000 2.097 33 K HA -0.095 4.226 4.320 0.002 0.000 0.206 33 K C 1.909 178.403 176.600 -0.177 0.000 1.049 33 K CA 1.199 57.360 56.287 -0.210 0.000 0.933 33 K CB -0.099 32.319 32.500 -0.137 0.000 0.717 33 K HN 0.223 nan 8.250 nan 0.000 0.442 34 I N -0.058 120.403 120.570 -0.182 0.000 2.233 34 I HA -0.197 3.974 4.170 0.002 0.000 0.243 34 I C 2.185 178.231 176.117 -0.118 0.000 1.093 34 I CA 0.984 62.212 61.300 -0.120 0.000 1.380 34 I CB -0.286 37.659 38.000 -0.092 0.000 1.067 34 I HN 0.107 nan 8.210 nan 0.000 0.413 35 A N 0.788 123.498 122.820 -0.182 0.000 1.972 35 A HA -0.150 4.171 4.320 0.002 0.000 0.219 35 A C 2.481 180.017 177.584 -0.080 0.000 1.169 35 A CA 1.741 53.715 52.037 -0.105 0.000 0.635 35 A CB -0.724 18.210 19.000 -0.110 0.000 0.810 35 A HN 0.435 nan 8.150 nan 0.000 0.446 36 A N -0.303 122.428 122.820 -0.149 0.000 2.015 36 A HA 0.045 4.366 4.320 0.002 0.000 0.219 36 A C 1.949 179.507 177.584 -0.043 0.000 1.163 36 A CA 1.214 53.198 52.037 -0.089 0.000 0.646 36 A CB -0.469 18.459 19.000 -0.120 0.000 0.806 36 A HN 0.483 nan 8.150 nan 0.000 0.448 37 L N -1.128 120.067 121.223 -0.046 0.000 2.478 37 L HA 0.036 4.377 4.340 0.002 0.000 0.223 37 L C 1.123 177.986 176.870 -0.012 0.000 1.140 37 L CA 0.174 54.998 54.840 -0.026 0.000 0.842 37 L CB -0.508 41.534 42.059 -0.028 0.000 0.953 37 L HN 0.452 nan 8.230 nan 0.000 0.452 38 M N -1.397 118.200 119.600 -0.005 0.000 2.823 38 M HA 0.304 4.785 4.480 0.002 0.000 0.282 38 M C -0.572 175.742 176.300 0.023 0.000 1.177 38 M CA -0.737 54.569 55.300 0.009 0.000 0.871 38 M CB 0.995 33.603 32.600 0.014 0.000 1.595 38 M HN -0.171 nan 8.290 nan 0.000 0.524 39 D N 1.091 121.507 120.400 0.027 0.000 2.229 39 D HA 0.206 4.847 4.640 0.002 0.000 0.249 39 D C -0.346 175.983 176.300 0.048 0.000 1.027 39 D CA -0.135 53.885 54.000 0.032 0.000 0.923 39 D CB 0.939 41.752 40.800 0.021 0.000 1.174 39 D HN 0.419 nan 8.370 nan 0.000 0.443 40 K N -0.615 119.815 120.400 0.051 0.000 3.156 40 K HA -0.126 4.195 4.320 0.002 0.000 0.266 40 K C -2.318 174.338 176.600 0.093 0.000 0.966 40 K CA 0.230 56.550 56.287 0.056 0.000 0.719 40 K CB -1.838 30.682 32.500 0.034 0.000 1.333 40 K HN 0.417 nan 8.250 nan 0.000 0.468 41 P HA 0.174 nan 4.420 nan 0.000 0.267 41 P C -0.195 177.279 177.300 0.290 0.000 1.205 41 P CA -0.035 63.243 63.100 0.296 0.000 0.765 41 P CB 1.090 32.988 31.700 0.329 0.000 0.828 42 V N 4.068 124.089 119.914 0.177 0.000 2.733 42 V HA 0.245 4.366 4.120 0.002 0.000 0.306 42 V C 0.202 175.856 176.094 -0.734 0.000 1.084 42 V CA -0.882 61.264 62.300 -0.257 0.000 0.905 42 V CB 2.347 34.089 31.823 -0.135 0.000 1.010 42 V HN 0.489 nan 8.190 nan 0.000 0.424 43 K N 4.019 123.561 120.400 -1.431 0.000 2.339 43 K HA 0.440 4.761 4.320 0.002 0.000 0.286 43 K C 0.290 176.509 176.600 -0.635 0.000 1.050 43 K CA -0.255 55.082 56.287 -1.583 0.000 0.956 43 K CB 0.852 32.510 32.500 -1.402 0.000 0.990 43 K HN 0.661 nan 8.250 nan 0.000 0.475 44 L N 2.847 123.835 121.223 -0.393 0.000 2.221 44 L HA 0.296 4.637 4.340 0.002 0.000 0.202 44 L C 0.552 177.348 176.870 -0.123 0.000 1.074 44 L CA 0.308 55.041 54.840 -0.178 0.000 0.795 44 L CB 0.247 42.263 42.059 -0.073 0.000 0.960 44 L HN 0.807 nan 8.230 nan 0.000 0.458 45 A N -1.358 121.401 122.820 -0.102 0.000 2.586 45 A HA 0.604 4.925 4.320 0.002 0.000 0.291 45 A C -1.201 176.326 177.584 -0.095 0.000 1.062 45 A CA -0.295 51.688 52.037 -0.090 0.000 0.666 45 A CB 1.530 20.544 19.000 0.023 0.000 1.281 45 A HN -0.173 nan 8.150 nan 0.000 0.421 46 S N 0.475 116.006 115.700 -0.281 0.000 2.653 46 S HA 0.610 5.081 4.470 0.002 0.000 0.268 46 S C -1.837 172.490 174.600 -0.454 0.000 1.153 46 S CA -0.486 57.593 58.200 -0.201 0.000 1.036 46 S CB 0.321 63.469 63.200 -0.086 0.000 1.103 46 S HN 0.757 nan 8.310 nan 0.000 0.466 47 H N 3.584 122.742 119.070 0.147 0.000 2.667 47 H HA 0.564 5.121 4.556 0.002 0.000 0.353 47 H C 0.623 176.045 175.328 0.156 0.000 1.072 47 H CA -0.436 55.701 56.048 0.149 0.000 1.214 47 H CB 1.562 31.431 29.762 0.178 0.000 1.600 47 H HN 0.771 nan 8.280 nan 0.000 0.527 48 R N 0.428 121.031 120.500 0.172 0.000 3.726 48 R HA -0.237 4.104 4.340 0.002 0.000 0.510 48 R C 1.226 177.446 176.300 -0.133 0.000 0.241 48 R CA 1.764 57.872 56.100 0.015 0.000 1.592 48 R CB -0.716 29.596 30.300 0.021 0.000 0.955 48 R HN 0.789 nan 8.270 nan 0.000 0.585 49 E N 1.824 121.776 120.200 -0.412 0.000 2.511 49 E HA -0.041 4.310 4.350 0.002 0.000 0.196 49 E C -0.236 176.117 176.600 -0.413 0.000 1.066 49 E CA 0.795 56.936 56.400 -0.431 0.000 0.871 49 E CB 0.019 29.431 29.700 -0.481 0.000 0.863 49 E HN 0.304 nan 8.360 nan 0.000 0.520 50 F N 1.762 121.762 119.950 0.084 0.000 2.350 50 F HA 0.331 4.859 4.527 0.001 0.000 0.365 50 F C 0.206 176.062 175.800 0.093 0.000 1.122 50 F CA -0.586 57.472 58.000 0.097 0.000 1.139 50 F CB 1.501 40.580 39.000 0.131 0.000 1.220 50 F HN -0.335 nan 8.300 nan 0.000 0.499 51 T N 2.199 116.890 114.554 0.227 0.000 2.779 51 T HA 0.526 4.877 4.350 0.002 0.000 0.280 51 T C -0.174 174.673 174.700 0.245 0.000 0.987 51 T CA -0.571 61.648 62.100 0.198 0.000 0.966 51 T CB 1.218 70.184 68.868 0.165 0.000 0.933 51 T HN 0.435 nan 8.240 nan 0.000 0.442 52 T N 3.333 118.031 114.554 0.240 0.000 2.824 52 T HA 0.528 4.879 4.350 0.002 0.000 0.282 52 T C -1.078 173.802 174.700 0.300 0.000 0.993 52 T CA -0.648 61.596 62.100 0.240 0.000 0.967 52 T CB 0.808 69.766 68.868 0.150 0.000 0.960 52 T HN 0.434 nan 8.240 nan 0.000 0.441 53 W N 1.579 122.891 121.300 0.021 0.000 2.736 53 W HA 0.696 5.356 4.660 0.001 0.000 0.355 53 W C 0.242 176.764 176.519 0.005 0.000 1.102 53 W CA -1.182 56.169 57.345 0.009 0.000 1.164 53 W CB 1.199 30.662 29.460 0.005 0.000 1.422 53 W HN 0.374 nan 8.180 nan 0.000 0.572 54 R N 1.224 121.843 120.500 0.199 0.000 2.670 54 R HA 0.841 5.182 4.340 0.002 0.000 0.289 54 R C -0.611 175.779 176.300 0.149 0.000 0.965 54 R CA -0.360 55.815 56.100 0.125 0.000 0.899 54 R CB 1.610 31.938 30.300 0.047 0.000 1.173 54 R HN 0.653 nan 8.270 nan 0.000 0.456 55 A N 2.453 125.338 122.820 0.108 0.000 2.548 55 A HA 0.571 4.892 4.320 0.002 0.000 0.282 55 A C -1.454 176.159 177.584 0.047 0.000 1.288 55 A CA -0.604 51.487 52.037 0.091 0.000 0.748 55 A CB 1.709 20.764 19.000 0.092 0.000 1.339 55 A HN 0.687 nan 8.150 nan 0.000 0.475 56 E N -0.670 119.551 120.200 0.036 0.000 2.278 56 E HA 0.530 4.881 4.350 0.002 0.000 0.272 56 E C -2.373 174.234 176.600 0.012 0.000 0.890 56 E CA -0.515 55.896 56.400 0.019 0.000 0.770 56 E CB 1.951 31.662 29.700 0.018 0.000 1.212 56 E HN 0.418 nan 8.360 nan 0.000 0.415 57 L N 4.497 125.723 121.223 0.004 0.000 2.372 57 L HA 0.353 4.694 4.340 0.002 0.000 0.274 57 L C -1.043 175.825 176.870 -0.004 0.000 0.988 57 L CA -0.072 54.767 54.840 -0.001 0.000 0.833 57 L CB 1.362 43.417 42.059 -0.006 0.000 1.236 57 L HN 0.622 nan 8.230 nan 0.000 0.410 58 D N 4.548 124.947 120.400 -0.003 0.000 2.686 58 D HA -0.208 4.433 4.640 0.002 0.000 0.235 58 D C 1.186 177.484 176.300 -0.003 0.000 1.160 58 D CA 1.474 55.472 54.000 -0.003 0.000 0.645 58 D CB -0.844 39.953 40.800 -0.006 0.000 1.039 58 D HN 1.165 nan 8.370 nan 0.000 0.423 59 G N -0.653 108.147 108.800 -0.000 0.000 2.168 59 G HA2 -0.362 3.599 3.960 0.002 0.000 0.263 59 G HA3 -0.362 3.599 3.960 0.002 0.000 0.263 59 G C 0.255 175.154 174.900 -0.001 0.000 0.977 59 G CA 0.838 45.938 45.100 0.000 0.000 0.659 59 G HN 0.453 nan 8.290 nan 0.000 0.533 60 K N 1.073 121.472 120.400 -0.003 0.000 2.221 60 K HA 0.428 4.749 4.320 0.002 0.000 0.258 60 K C -2.635 173.962 176.600 -0.005 0.000 0.944 60 K CA -1.951 54.332 56.287 -0.006 0.000 0.823 60 K CB 2.734 35.228 32.500 -0.010 0.000 1.113 60 K HN 0.033 nan 8.250 nan 0.000 0.431 61 P HA 0.088 nan 4.420 nan 0.000 0.268 61 P C -0.566 176.728 177.300 -0.010 0.000 1.204 61 P CA -0.207 62.891 63.100 -0.003 0.000 0.768 61 P CB 0.756 32.453 31.700 -0.005 0.000 0.842 62 V N 4.700 124.614 119.914 -0.001 0.000 2.841 62 V HA 0.373 4.494 4.120 0.002 0.000 0.310 62 V C 0.115 176.214 176.094 0.009 0.000 1.090 62 V CA -0.776 61.519 62.300 -0.010 0.000 0.930 62 V CB 2.555 34.372 31.823 -0.010 0.000 1.014 62 V HN 0.396 nan 8.190 nan 0.000 0.425 63 I N 3.832 124.398 120.570 -0.007 0.000 2.412 63 I HA 0.498 4.669 4.170 0.002 0.000 0.296 63 I C -0.325 175.813 176.117 0.035 0.000 0.987 63 I CA -0.499 60.815 61.300 0.023 0.000 1.180 63 I CB 1.909 39.908 38.000 -0.001 0.000 1.340 63 I HN 0.276 nan 8.210 nan 0.000 0.455 64 V N 5.516 125.481 119.914 0.084 0.000 2.417 64 V HA 0.455 4.576 4.120 0.002 0.000 0.291 64 V C -0.306 175.862 176.094 0.124 0.000 1.024 64 V CA -0.502 61.846 62.300 0.080 0.000 0.861 64 V CB 2.016 33.870 31.823 0.052 0.000 0.985 64 V HN 0.906 nan 8.190 nan 0.000 0.436 65 C N 4.998 124.368 119.300 0.117 0.000 2.607 65 C HA 0.665 5.126 4.460 0.002 0.000 0.350 65 C C 0.401 175.488 174.990 0.162 0.000 1.101 65 C CA -0.372 58.741 59.018 0.157 0.000 1.282 65 C CB 0.926 28.761 27.740 0.158 0.000 1.825 65 C HN 1.071 nan 8.230 nan 0.000 0.460 66 S N 3.440 119.243 115.700 0.173 0.000 2.580 66 S HA 0.376 4.847 4.470 0.002 0.000 0.274 66 S C 0.984 175.722 174.600 0.230 0.000 1.329 66 S CA 0.446 58.733 58.200 0.145 0.000 1.036 66 S CB 1.389 64.639 63.200 0.083 0.000 0.919 66 S HN 1.109 nan 8.310 nan 0.000 0.515 67 T N -0.679 113.972 114.554 0.161 0.000 3.037 67 T HA 0.491 4.842 4.350 0.002 0.000 0.252 67 T C 1.247 175.988 174.700 0.069 0.000 1.073 67 T CA 0.352 62.573 62.100 0.203 0.000 1.091 67 T CB -1.065 67.878 68.868 0.124 0.000 0.935 67 T HN 1.944 nan 8.240 nan 0.000 0.488 68 G N 1.522 110.303 108.800 -0.032 0.000 2.855 68 G HA2 -0.150 3.811 3.960 0.002 0.000 0.352 68 G HA3 -0.150 3.811 3.960 0.002 0.000 0.352 68 G C -0.494 174.379 174.900 -0.045 0.000 1.415 68 G CA -0.453 44.591 45.100 -0.093 0.000 0.871 68 G HN 0.671 nan 8.290 nan 0.000 0.543 69 I N 2.167 122.703 120.570 -0.057 0.000 2.496 69 I HA 0.492 4.663 4.170 0.002 0.000 0.285 69 I C 1.164 177.268 176.117 -0.021 0.000 1.080 69 I CA 1.385 62.662 61.300 -0.038 0.000 1.404 69 I CB 0.508 38.475 38.000 -0.055 0.000 1.403 69 I HN 1.948 nan 8.210 nan 0.000 0.539 70 G N 3.910 112.707 108.800 -0.005 0.000 2.629 70 G HA2 -0.066 3.895 3.960 0.002 0.000 0.686 70 G HA3 -0.066 3.895 3.960 0.002 0.000 0.686 70 G C 0.462 175.365 174.900 0.005 0.000 1.232 70 G CA -0.461 44.639 45.100 0.000 0.000 0.803 70 G HN 0.898 nan 8.290 nan 0.000 0.638 71 G N 0.175 108.975 108.800 0.000 0.000 2.408 71 G HA2 0.160 4.121 3.960 0.002 0.000 0.217 71 G HA3 0.160 4.121 3.960 0.002 0.000 0.217 71 G C 0.115 175.017 174.900 0.003 0.000 1.150 71 G CA 1.935 47.033 45.100 -0.003 0.000 0.776 71 G HN 0.673 nan 8.290 nan 0.000 0.542 72 P HA -0.142 nan 4.420 nan 0.000 0.213 72 P C 2.449 179.772 177.300 0.039 0.000 1.170 72 P CA 2.468 65.566 63.100 -0.004 0.000 0.902 72 P CB -0.256 31.436 31.700 -0.013 0.000 0.789 73 S N -2.084 113.658 115.700 0.069 0.000 2.402 73 S HA -0.110 4.361 4.470 0.002 0.000 0.229 73 S C 1.953 176.686 174.600 0.223 0.000 1.021 73 S CA 1.706 60.022 58.200 0.192 0.000 0.974 73 S CB -1.948 61.322 63.200 0.117 0.000 0.800 73 S HN 0.094 nan 8.310 nan 0.000 0.484 74 T N 3.075 117.694 114.554 0.107 0.000 2.720 74 T HA -0.122 4.229 4.350 0.002 0.000 0.268 74 T C 2.330 177.030 174.700 0.001 0.000 1.037 74 T CA 1.896 64.031 62.100 0.060 0.000 1.144 74 T CB -0.725 68.147 68.868 0.006 0.000 0.864 74 T HN 0.792 nan 8.240 nan 0.000 0.444 75 S N 0.993 116.696 115.700 0.004 0.000 2.399 75 S HA -0.022 4.449 4.470 0.002 0.000 0.231 75 S C 2.056 176.660 174.600 0.006 0.000 1.022 75 S CA 0.745 58.951 58.200 0.009 0.000 0.983 75 S CB -0.699 62.594 63.200 0.155 0.000 0.803 75 S HN 0.502 nan 8.310 nan 0.000 0.480 76 I N 2.036 122.594 120.570 -0.020 0.000 2.193 76 I HA -0.061 4.110 4.170 0.002 0.000 0.240 76 I C 3.110 179.122 176.117 -0.175 0.000 1.084 76 I CA 1.056 62.283 61.300 -0.121 0.000 1.365 76 I CB -0.676 37.160 38.000 -0.274 0.000 1.064 76 I HN 0.421 nan 8.210 nan 0.000 0.410 77 A N 0.380 123.096 122.820 -0.173 0.000 1.908 77 A HA -0.165 4.156 4.320 0.002 0.000 0.218 77 A C 2.409 179.983 177.584 -0.016 0.000 1.181 77 A CA 1.910 53.864 52.037 -0.138 0.000 0.627 77 A CB -0.983 18.050 19.000 0.055 0.000 0.818 77 A HN 0.253 nan 8.150 nan 0.000 0.445 78 V N 0.047 119.917 119.914 -0.075 0.000 2.358 78 V HA -0.215 3.906 4.120 0.002 0.000 0.246 78 V C 2.606 178.638 176.094 -0.104 0.000 1.047 78 V CA 2.339 64.507 62.300 -0.219 0.000 1.035 78 V CB -0.715 30.760 31.823 -0.581 0.000 0.658 78 V HN 0.751 nan 8.190 nan 0.000 0.452 79 E N 0.967 121.123 120.200 -0.075 0.000 2.085 79 E HA -0.246 4.105 4.350 0.002 0.000 0.194 79 E C 2.069 178.697 176.600 0.047 0.000 0.994 79 E CA 1.987 58.388 56.400 0.002 0.000 0.801 79 E CB -0.254 29.473 29.700 0.045 0.000 0.743 79 E HN 0.687 nan 8.360 nan 0.000 0.453 80 E N -0.204 120.018 120.200 0.035 0.000 2.112 80 E HA -0.059 4.292 4.350 0.002 0.000 0.190 80 E C 2.292 178.937 176.600 0.075 0.000 0.979 80 E CA 0.764 57.192 56.400 0.047 0.000 0.814 80 E CB -0.103 29.607 29.700 0.016 0.000 0.762 80 E HN 0.292 nan 8.360 nan 0.000 0.460 81 L N 0.798 122.092 121.223 0.118 0.000 2.046 81 L HA -0.192 4.149 4.340 0.002 0.000 0.208 81 L C 2.578 179.553 176.870 0.176 0.000 1.077 81 L CA 1.090 56.026 54.840 0.161 0.000 0.747 81 L CB -0.433 41.794 42.059 0.279 0.000 0.896 81 L HN 0.144 nan 8.230 nan 0.000 0.432 82 A N -0.807 122.166 122.820 0.254 0.000 1.969 82 A HA -0.220 4.101 4.320 0.002 0.000 0.218 82 A C 2.209 179.858 177.584 0.109 0.000 1.169 82 A CA 1.271 53.435 52.037 0.212 0.000 0.635 82 A CB -0.373 18.744 19.000 0.195 0.000 0.810 82 A HN 0.468 nan 8.150 nan 0.000 0.445 83 Q N -1.042 118.810 119.800 0.087 0.000 2.170 83 Q HA -0.091 4.250 4.340 0.002 0.000 0.203 83 Q C 1.214 177.242 176.000 0.048 0.000 0.976 83 Q CA 0.878 56.717 55.803 0.060 0.000 0.858 83 Q CB -0.141 28.630 28.738 0.055 0.000 0.907 83 Q HN 0.468 nan 8.270 nan 0.000 0.433 84 L N -1.516 119.737 121.223 0.049 0.000 2.558 84 L HA 0.135 4.476 4.340 0.002 0.000 0.225 84 L C 1.376 178.258 176.870 0.019 0.000 1.128 84 L CA 1.437 56.295 54.840 0.031 0.000 0.868 84 L CB -0.033 42.043 42.059 0.030 0.000 1.006 84 L HN 0.377 nan 8.230 nan 0.000 0.454 85 G N -1.329 107.486 108.800 0.025 0.000 2.205 85 G HA2 -0.175 3.786 3.960 0.002 0.000 0.180 85 G HA3 -0.175 3.786 3.960 0.002 0.000 0.180 85 G C 0.315 175.201 174.900 -0.022 0.000 1.004 85 G CA -0.499 44.605 45.100 0.007 0.000 0.670 85 G HN 0.065 nan 8.290 nan 0.000 0.496 86 I N 1.280 121.820 120.570 -0.049 0.000 2.618 86 I HA 0.315 4.486 4.170 0.002 0.000 0.284 86 I C 1.333 177.372 176.117 -0.130 0.000 1.146 86 I CA 0.248 61.427 61.300 -0.202 0.000 1.425 86 I CB 0.934 38.674 38.000 -0.433 0.000 1.383 86 I HN 0.100 nan 8.210 nan 0.000 0.562 87 R N 2.894 123.299 120.500 -0.158 0.000 2.469 87 R HA 0.196 4.537 4.340 0.002 0.000 0.250 87 R C -0.147 176.152 176.300 -0.000 0.000 0.909 87 R CA 0.201 56.299 56.100 -0.003 0.000 1.050 87 R CB 0.494 30.800 30.300 0.009 0.000 1.256 87 R HN 0.533 nan 8.270 nan 0.000 0.550 88 T N 1.117 115.553 114.554 -0.196 0.000 2.824 88 T HA 0.610 4.961 4.350 0.002 0.000 0.282 88 T C -0.974 173.540 174.700 -0.311 0.000 0.993 88 T CA -0.244 61.793 62.100 -0.104 0.000 0.967 88 T CB 1.369 70.191 68.868 -0.077 0.000 0.960 88 T HN -0.153 nan 8.240 nan 0.000 0.441 89 F N 2.500 122.444 119.950 -0.010 0.000 2.536 89 F HA 0.554 5.082 4.527 0.002 0.000 0.322 89 F C -0.448 175.344 175.800 -0.013 0.000 1.144 89 F CA -1.021 56.973 58.000 -0.011 0.000 0.924 89 F CB 1.456 40.445 39.000 -0.018 0.000 1.181 89 F HN 0.212 nan 8.300 nan 0.000 0.438 90 L N 4.240 125.537 121.223 0.124 0.000 2.345 90 L HA 0.515 4.856 4.340 0.002 0.000 0.274 90 L C -0.052 176.859 176.870 0.067 0.000 0.999 90 L CA -0.672 54.210 54.840 0.070 0.000 0.849 90 L CB 1.640 43.711 42.059 0.020 0.000 1.220 90 L HN 0.580 nan 8.230 nan 0.000 0.422 91 R N 3.691 124.228 120.500 0.061 0.000 2.389 91 R HA 0.408 4.749 4.340 0.002 0.000 0.295 91 R C -0.802 175.510 176.300 0.019 0.000 1.075 91 R CA -0.311 55.815 56.100 0.043 0.000 1.005 91 R CB 0.965 31.284 30.300 0.032 0.000 0.987 91 R HN 0.492 nan 8.270 nan 0.000 0.452 92 I N 4.499 125.077 120.570 0.014 0.000 2.418 92 I HA 0.524 4.695 4.170 0.002 0.000 0.287 92 I C -0.587 175.532 176.117 0.002 0.000 1.008 92 I CA -0.023 61.277 61.300 0.000 0.000 1.104 92 I CB 1.165 39.159 38.000 -0.009 0.000 1.264 92 I HN 0.871 nan 8.210 nan 0.000 0.438 93 G N 4.792 113.593 108.800 0.002 0.000 2.949 93 G HA2 0.710 4.671 3.960 0.002 0.000 0.285 93 G HA3 0.710 4.671 3.960 0.002 0.000 0.285 93 G C -0.983 173.922 174.900 0.009 0.000 1.395 93 G CA -0.384 44.720 45.100 0.006 0.000 0.901 93 G HN 0.593 nan 8.290 nan 0.000 0.519 94 T N -2.943 111.621 114.554 0.016 0.000 2.912 94 T HA 0.755 5.106 4.350 0.002 0.000 0.288 94 T C -0.497 174.229 174.700 0.044 0.000 1.030 94 T CA -0.672 61.444 62.100 0.027 0.000 1.020 94 T CB 2.115 70.998 68.868 0.024 0.000 1.056 94 T HN 0.842 nan 8.240 nan 0.000 0.480 95 T N -0.139 114.445 114.554 0.049 0.000 2.853 95 T HA 0.664 5.015 4.350 0.002 0.000 0.311 95 T C -0.601 174.132 174.700 0.056 0.000 1.307 95 T CA -0.418 61.716 62.100 0.056 0.000 1.019 95 T CB 1.379 70.268 68.868 0.034 0.000 1.264 95 T HN 1.178 nan 8.240 nan 0.000 0.497 96 G N 1.578 110.417 108.800 0.065 0.000 2.370 96 G HA2 0.644 4.605 3.960 0.002 0.000 0.317 96 G HA3 0.644 4.605 3.960 0.002 0.000 0.317 96 G C -0.015 174.907 174.900 0.036 0.000 1.162 96 G CA -0.213 44.919 45.100 0.053 0.000 0.922 96 G HN 0.969 nan 8.290 nan 0.000 0.454 97 A N 2.226 125.044 122.820 -0.004 0.000 2.371 97 A HA 0.528 4.849 4.320 0.002 0.000 0.257 97 A C 1.135 178.694 177.584 -0.042 0.000 1.089 97 A CA -0.422 51.582 52.037 -0.056 0.000 0.794 97 A CB 0.238 19.179 19.000 -0.098 0.000 1.029 97 A HN 1.234 nan 8.150 nan 0.000 0.488 98 I N -2.028 118.495 120.570 -0.078 0.000 4.082 98 I HA 0.230 4.401 4.170 0.002 0.000 0.337 98 I C -0.122 175.966 176.117 -0.049 0.000 1.352 98 I CA -0.277 60.999 61.300 -0.040 0.000 1.097 98 I CB 0.139 38.103 38.000 -0.059 0.000 1.048 98 I HN 0.353 nan 8.210 nan 0.000 0.393 99 Q N 2.731 122.464 119.800 -0.112 0.000 2.256 99 Q HA 0.373 4.714 4.340 0.002 0.000 0.257 99 Q C -1.811 174.109 176.000 -0.133 0.000 0.936 99 Q CA -1.998 53.739 55.803 -0.110 0.000 0.903 99 Q CB 1.975 30.591 28.738 -0.203 0.000 1.263 99 Q HN 0.025 nan 8.270 nan 0.000 0.440 100 P HA -0.167 nan 4.420 nan 0.000 0.220 100 P C 0.808 178.111 177.300 0.006 0.000 1.148 100 P CA 1.491 64.596 63.100 0.008 0.000 0.803 100 P CB 0.102 31.834 31.700 0.054 0.000 0.782 101 H N -1.260 117.779 119.070 -0.052 0.000 2.548 101 H HA 0.211 4.768 4.556 0.002 0.000 0.265 101 H C 0.566 175.847 175.328 -0.079 0.000 0.969 101 H CA -0.228 55.793 56.048 -0.045 0.000 1.155 101 H CB -0.563 29.176 29.762 -0.038 0.000 1.394 101 H HN 0.133 nan 8.280 nan 0.000 0.570 102 I N 3.230 123.454 120.570 -0.578 0.000 2.304 102 I HA 0.077 4.248 4.170 0.002 0.000 0.291 102 I C -0.235 175.799 176.117 -0.138 0.000 1.018 102 I CA -0.479 60.544 61.300 -0.463 0.000 1.260 102 I CB 0.771 38.398 38.000 -0.621 0.000 1.390 102 I HN 0.074 nan 8.210 nan 0.000 0.475 103 N N 5.053 123.755 118.700 0.002 0.000 2.495 103 N HA 0.299 5.040 4.740 0.002 0.000 0.280 103 N C -0.338 175.192 175.510 0.034 0.000 1.168 103 N CA -0.557 52.508 53.050 0.025 0.000 0.978 103 N CB 1.827 40.346 38.487 0.054 0.000 1.191 103 N HN 0.168 nan 8.380 nan 0.000 0.497 104 V N 0.759 120.690 119.914 0.028 0.000 2.694 104 V HA 0.206 4.327 4.120 0.002 0.000 0.306 104 V C 1.542 177.664 176.094 0.046 0.000 1.054 104 V CA 1.483 63.803 62.300 0.033 0.000 1.161 104 V CB 0.247 32.086 31.823 0.026 0.000 0.916 104 V HN 1.045 nan 8.190 nan 0.000 0.490 105 G N 3.691 112.526 108.800 0.059 0.000 2.258 105 G HA2 -0.196 3.765 3.960 0.002 0.000 0.233 105 G HA3 -0.196 3.765 3.960 0.002 0.000 0.233 105 G C -0.008 174.973 174.900 0.134 0.000 1.006 105 G CA 0.086 45.237 45.100 0.085 0.000 0.620 105 G HN 0.681 nan 8.290 nan 0.000 0.511 106 D N 0.245 120.710 120.400 0.108 0.000 2.368 106 D HA 0.483 5.124 4.640 0.002 0.000 0.240 106 D C 0.556 176.904 176.300 0.079 0.000 1.169 106 D CA 0.189 54.255 54.000 0.111 0.000 0.906 106 D CB 1.572 42.481 40.800 0.182 0.000 1.187 106 D HN 0.298 nan 8.370 nan 0.000 0.435 107 V N 2.077 122.004 119.914 0.022 0.000 2.417 107 V HA 0.368 4.489 4.120 0.002 0.000 0.291 107 V C 0.007 176.103 176.094 0.003 0.000 1.024 107 V CA -0.778 61.506 62.300 -0.027 0.000 0.861 107 V CB 1.287 33.029 31.823 -0.134 0.000 0.985 107 V HN 0.278 nan 8.190 nan 0.000 0.436 108 L N 5.023 126.256 121.223 0.018 0.000 2.322 108 L HA 0.659 5.000 4.340 0.002 0.000 0.281 108 L C -0.737 176.135 176.870 0.004 0.000 1.014 108 L CA -0.815 54.047 54.840 0.036 0.000 0.815 108 L CB 2.050 44.131 42.059 0.036 0.000 1.247 108 L HN 0.353 nan 8.230 nan 0.000 0.421 109 V N 1.672 121.589 119.914 0.004 0.000 2.384 109 V HA 0.291 4.412 4.120 0.002 0.000 0.287 109 V C 0.220 176.313 176.094 -0.002 0.000 1.020 109 V CA -0.436 61.858 62.300 -0.010 0.000 0.850 109 V CB 1.711 33.521 31.823 -0.023 0.000 0.987 109 V HN 0.732 nan 8.190 nan 0.000 0.436 110 T N 3.518 118.068 114.554 -0.007 0.000 2.727 110 T HA 0.173 4.524 4.350 0.002 0.000 0.298 110 T C 1.411 176.110 174.700 -0.002 0.000 0.942 110 T CA 0.197 62.292 62.100 -0.008 0.000 0.997 110 T CB 1.083 69.942 68.868 -0.015 0.000 0.917 110 T HN 0.974 nan 8.240 nan 0.000 0.487 111 T N 1.242 115.798 114.554 0.005 0.000 2.812 111 T HA 0.332 4.683 4.350 0.002 0.000 0.264 111 T C 0.808 175.515 174.700 0.012 0.000 1.042 111 T CA 0.435 62.546 62.100 0.018 0.000 1.140 111 T CB 0.085 68.969 68.868 0.026 0.000 0.870 111 T HN 0.735 nan 8.240 nan 0.000 0.445 112 A N -0.262 122.555 122.820 -0.005 0.000 2.601 112 A HA 0.676 4.997 4.320 0.002 0.000 0.291 112 A C -1.000 176.562 177.584 -0.037 0.000 1.075 112 A CA -0.819 51.209 52.037 -0.014 0.000 0.671 112 A CB 1.403 20.393 19.000 -0.016 0.000 1.277 112 A HN 0.197 nan 8.150 nan 0.000 0.417 113 S N -0.196 115.479 115.700 -0.042 0.000 2.513 113 S HA 0.569 5.040 4.470 0.002 0.000 0.299 113 S C -0.421 174.120 174.600 -0.099 0.000 1.087 113 S CA -0.493 57.664 58.200 -0.073 0.000 1.012 113 S CB 1.638 64.808 63.200 -0.050 0.000 1.044 113 S HN 0.874 nan 8.310 nan 0.000 0.485 114 V N 3.861 123.661 119.914 -0.189 0.000 2.479 114 V HA 0.176 4.297 4.120 0.002 0.000 0.281 114 V C 0.552 176.551 176.094 -0.157 0.000 1.031 114 V CA -0.029 62.117 62.300 -0.257 0.000 1.038 114 V CB -0.154 31.296 31.823 -0.622 0.000 0.981 114 V HN 0.695 nan 8.190 nan 0.000 0.478 115 R N 5.561 126.027 120.500 -0.057 0.000 2.612 115 R HA 0.319 4.660 4.340 0.002 0.000 0.273 115 R C -0.055 176.287 176.300 0.071 0.000 1.376 115 R CA -0.099 56.012 56.100 0.018 0.000 1.171 115 R CB 0.043 30.379 30.300 0.059 0.000 1.151 115 R HN 0.669 nan 8.270 nan 0.000 0.560 116 L N 2.747 124.017 121.223 0.078 0.000 2.978 116 L HA 0.172 4.513 4.340 0.002 0.000 0.239 116 L C 0.051 177.013 176.870 0.153 0.000 1.293 116 L CA -0.353 54.604 54.840 0.195 0.000 1.085 116 L CB -0.699 41.508 42.059 0.247 0.000 1.432 116 L HN 0.541 nan 8.230 nan 0.000 0.512 117 D N -1.415 119.050 120.400 0.109 0.000 2.497 117 D HA 0.313 4.954 4.640 0.002 0.000 0.243 117 D C 0.749 177.098 176.300 0.082 0.000 1.039 117 D CA -0.470 53.577 54.000 0.078 0.000 1.052 117 D CB 1.899 42.725 40.800 0.045 0.000 1.344 117 D HN -0.058 nan 8.370 nan 0.000 0.553 118 G N -1.028 107.801 108.800 0.048 0.000 2.709 118 G HA2 0.224 4.185 3.960 0.002 0.000 0.208 118 G HA3 0.224 4.185 3.960 0.002 0.000 0.208 118 G C 1.249 176.132 174.900 -0.028 0.000 1.129 118 G CA 0.599 45.726 45.100 0.044 0.000 0.793 118 G HN 0.611 nan 8.290 nan 0.000 0.524 119 A N 1.709 124.473 122.820 -0.093 0.000 1.929 119 A HA 0.021 4.342 4.320 0.002 0.000 0.216 119 A C 2.688 180.340 177.584 0.113 0.000 1.176 119 A CA 2.260 54.191 52.037 -0.176 0.000 0.628 119 A CB -0.701 18.259 19.000 -0.067 0.000 0.816 119 A HN 0.684 nan 8.150 nan 0.000 0.444 120 S N 0.427 116.218 115.700 0.151 0.000 2.400 120 S HA -0.142 4.329 4.470 0.002 0.000 0.232 120 S C 1.730 176.479 174.600 0.247 0.000 1.025 120 S CA 1.553 59.886 58.200 0.222 0.000 0.993 120 S CB -0.814 62.461 63.200 0.125 0.000 0.808 120 S HN 0.458 nan 8.310 nan 0.000 0.478 121 L N 0.677 122.022 121.223 0.204 0.000 2.362 121 L HA -0.005 4.336 4.340 0.002 0.000 0.219 121 L C 2.398 179.369 176.870 0.168 0.000 1.134 121 L CA 1.107 56.057 54.840 0.182 0.000 0.807 121 L CB -0.766 41.398 42.059 0.175 0.000 0.927 121 L HN 0.501 nan 8.230 nan 0.000 0.447 122 H N -1.669 117.351 119.070 -0.084 0.000 2.551 122 H HA 0.012 4.569 4.556 0.001 0.000 0.266 122 H C 1.378 176.354 175.328 -0.586 0.000 0.977 122 H CA 0.629 56.479 56.048 -0.330 0.000 1.163 122 H CB 0.403 29.904 29.762 -0.434 0.000 1.381 122 H HN 0.345 nan 8.280 nan 0.000 0.581 123 F N -0.210 119.765 119.950 0.041 0.000 2.667 123 F HA 0.423 4.951 4.527 0.002 0.000 0.288 123 F C 0.894 176.615 175.800 -0.132 0.000 1.086 123 F CA 0.029 57.994 58.000 -0.058 0.000 1.297 123 F CB 0.944 39.893 39.000 -0.085 0.000 1.059 123 F HN -0.048 nan 8.300 nan 0.000 0.624 124 A N 0.398 123.256 122.820 0.063 0.000 2.574 124 A HA 0.626 4.947 4.320 0.002 0.000 0.297 124 A C -2.794 174.822 177.584 0.053 0.000 1.062 124 A CA -1.442 50.564 52.037 -0.051 0.000 0.686 124 A CB 0.711 19.518 19.000 -0.321 0.000 1.285 124 A HN -0.174 nan 8.150 nan 0.000 0.403 125 P HA 0.125 nan 4.420 nan 0.000 0.272 125 P C 0.811 178.193 177.300 0.136 0.000 1.240 125 P CA -0.316 62.837 63.100 0.088 0.000 0.791 125 P CB 0.698 32.444 31.700 0.077 0.000 0.978 126 L N 1.543 122.835 121.223 0.114 0.000 2.127 126 L HA -0.203 4.138 4.340 0.002 0.000 0.211 126 L C 2.338 179.284 176.870 0.126 0.000 1.089 126 L CA 1.864 56.776 54.840 0.119 0.000 0.757 126 L CB -1.328 40.789 42.059 0.097 0.000 0.899 126 L HN 0.471 nan 8.230 nan 0.000 0.434 127 E N -1.181 119.092 120.200 0.121 0.000 2.265 127 E HA -0.264 4.087 4.350 0.002 0.000 0.196 127 E C 0.846 177.512 176.600 0.110 0.000 0.996 127 E CA 0.225 56.684 56.400 0.099 0.000 0.832 127 E CB -0.777 28.973 29.700 0.083 0.000 0.756 127 E HN 0.400 nan 8.360 nan 0.000 0.491 128 F N 4.307 124.278 119.950 0.034 0.000 2.538 128 F HA 0.157 4.685 4.527 0.001 0.000 0.371 128 F C -1.933 173.883 175.800 0.026 0.000 1.087 128 F CA -2.376 55.643 58.000 0.031 0.000 1.250 128 F CB 0.644 39.668 39.000 0.040 0.000 1.110 128 F HN -0.133 nan 8.300 nan 0.000 0.570 129 P HA 0.143 nan 4.420 nan 0.000 0.282 129 P C -1.196 176.123 177.300 0.032 0.000 1.262 129 P CA -0.384 62.641 63.100 -0.125 0.000 0.773 129 P CB 1.209 32.772 31.700 -0.229 0.000 0.879 130 A N 4.204 127.069 122.820 0.076 0.000 3.030 130 A HA 0.225 4.546 4.320 0.002 0.000 0.273 130 A C 0.309 177.915 177.584 0.037 0.000 1.841 130 A CA -0.229 51.858 52.037 0.084 0.000 1.479 130 A CB -1.019 18.010 19.000 0.049 0.000 1.048 130 A HN 0.477 nan 8.150 nan 0.000 0.612 131 V N 2.075 122.013 119.914 0.040 0.000 2.472 131 V HA 0.678 4.799 4.120 0.002 0.000 0.290 131 V C 0.625 176.745 176.094 0.043 0.000 1.037 131 V CA -0.216 62.096 62.300 0.020 0.000 0.908 131 V CB 1.373 33.188 31.823 -0.013 0.000 0.985 131 V HN 0.920 nan 8.190 nan 0.000 0.454 132 A N 4.338 127.181 122.820 0.038 0.000 2.371 132 A HA 0.389 4.710 4.320 0.002 0.000 0.257 132 A C 0.072 177.699 177.584 0.072 0.000 1.089 132 A CA -0.259 51.806 52.037 0.046 0.000 0.794 132 A CB 0.175 19.193 19.000 0.030 0.000 1.029 132 A HN 1.025 nan 8.150 nan 0.000 0.488 133 D N 0.570 121.015 120.400 0.075 0.000 2.458 133 D HA 0.034 4.675 4.640 0.002 0.000 0.243 133 D C 0.691 177.061 176.300 0.117 0.000 1.146 133 D CA 0.246 54.306 54.000 0.101 0.000 0.877 133 D CB 0.102 40.951 40.800 0.083 0.000 1.176 133 D HN 0.421 nan 8.370 nan 0.000 0.461 134 F N 2.897 122.854 119.950 0.012 0.000 2.134 134 F HA -0.104 4.424 4.527 0.002 0.000 0.299 134 F C 1.817 177.620 175.800 0.006 0.000 1.097 134 F CA 1.317 59.320 58.000 0.006 0.000 1.264 134 F CB 0.183 39.185 39.000 0.004 0.000 1.001 134 F HN 0.523 nan 8.300 nan 0.000 0.479 135 E N -0.503 119.663 120.200 -0.058 0.000 2.072 135 E HA -0.202 4.149 4.350 0.002 0.000 0.191 135 E C 2.326 178.833 176.600 -0.154 0.000 0.985 135 E CA 1.414 57.721 56.400 -0.154 0.000 0.801 135 E CB -0.442 29.255 29.700 -0.006 0.000 0.750 135 E HN 0.441 nan 8.360 nan 0.000 0.452 136 C N 0.499 119.754 119.300 -0.075 0.000 2.432 136 C HA -0.113 4.348 4.460 0.002 0.000 0.277 136 C C 2.871 177.805 174.990 -0.093 0.000 1.249 136 C CA 1.138 60.121 59.018 -0.059 0.000 1.725 136 C CB -0.919 26.817 27.740 -0.007 0.000 2.028 136 C HN 0.505 nan 8.230 nan 0.000 0.477 137 T N 0.455 114.942 114.554 -0.111 0.000 2.746 137 T HA -0.159 4.192 4.350 0.002 0.000 0.267 137 T C 1.814 176.400 174.700 -0.191 0.000 1.039 137 T CA 2.142 64.171 62.100 -0.118 0.000 1.142 137 T CB -0.504 68.315 68.868 -0.080 0.000 0.866 137 T HN 0.587 nan 8.240 nan 0.000 0.444 138 T N 1.938 116.283 114.554 -0.348 0.000 2.746 138 T HA -0.045 4.306 4.350 0.002 0.000 0.267 138 T C 2.356 176.933 174.700 -0.205 0.000 1.039 138 T CA 1.172 63.054 62.100 -0.363 0.000 1.142 138 T CB -0.495 68.013 68.868 -0.601 0.000 0.866 138 T HN 0.434 nan 8.240 nan 0.000 0.444 139 A N 0.900 123.619 122.820 -0.168 0.000 1.930 139 A HA 0.055 4.376 4.320 0.002 0.000 0.217 139 A C 2.257 179.789 177.584 -0.088 0.000 1.175 139 A CA 1.110 53.082 52.037 -0.108 0.000 0.627 139 A CB -0.686 18.263 19.000 -0.085 0.000 0.815 139 A HN 0.475 nan 8.150 nan 0.000 0.443 140 L N -0.874 120.296 121.223 -0.088 0.000 2.072 140 L HA -0.099 4.242 4.340 0.002 0.000 0.205 140 L C 2.477 179.301 176.870 -0.077 0.000 1.079 140 L CA 0.725 55.521 54.840 -0.073 0.000 0.752 140 L CB -0.416 41.606 42.059 -0.062 0.000 0.906 140 L HN 0.219 nan 8.230 nan 0.000 0.436 141 V N -0.266 119.598 119.914 -0.083 0.000 2.358 141 V HA -0.262 3.859 4.120 0.002 0.000 0.246 141 V C 2.346 178.399 176.094 -0.069 0.000 1.047 141 V CA 1.753 64.009 62.300 -0.074 0.000 1.035 141 V CB -0.329 31.451 31.823 -0.072 0.000 0.658 141 V HN 0.404 nan 8.190 nan 0.000 0.452 142 E N -0.126 120.030 120.200 -0.074 0.000 2.106 142 E HA -0.122 4.229 4.350 0.002 0.000 0.192 142 E C 2.293 178.860 176.600 -0.055 0.000 0.984 142 E CA 1.167 57.531 56.400 -0.060 0.000 0.806 142 E CB -0.315 29.348 29.700 -0.062 0.000 0.750 142 E HN 0.588 nan 8.360 nan 0.000 0.458 143 A N 1.192 123.975 122.820 -0.061 0.000 1.877 143 A HA -0.164 4.157 4.320 0.002 0.000 0.216 143 A C 2.385 179.931 177.584 -0.063 0.000 1.186 143 A CA 1.807 53.810 52.037 -0.057 0.000 0.620 143 A CB -0.871 18.093 19.000 -0.060 0.000 0.822 143 A HN 0.327 nan 8.150 nan 0.000 0.443 144 A N -0.357 122.416 122.820 -0.078 0.000 1.908 144 A HA -0.217 4.104 4.320 0.002 0.000 0.218 144 A C 2.137 179.680 177.584 -0.069 0.000 1.181 144 A CA 2.202 54.181 52.037 -0.096 0.000 0.627 144 A CB -0.500 18.436 19.000 -0.106 0.000 0.818 144 A HN 0.558 nan 8.150 nan 0.000 0.445 145 K N 0.075 120.442 120.400 -0.055 0.000 2.097 145 K HA -0.150 4.171 4.320 0.002 0.000 0.206 145 K C 2.270 178.855 176.600 -0.026 0.000 1.049 145 K CA 1.734 57.998 56.287 -0.039 0.000 0.933 145 K CB -0.173 32.305 32.500 -0.035 0.000 0.717 145 K HN 0.616 nan 8.250 nan 0.000 0.442 146 S N 0.359 116.043 115.700 -0.028 0.000 2.461 146 S HA -0.088 4.383 4.470 0.002 0.000 0.228 146 S C 1.784 176.379 174.600 -0.009 0.000 1.005 146 S CA 0.739 58.928 58.200 -0.018 0.000 0.942 146 S CB -0.346 62.841 63.200 -0.021 0.000 0.776 146 S HN 0.472 nan 8.310 nan 0.000 0.514 147 I N -2.123 118.441 120.570 -0.009 0.000 3.860 147 I HA 0.609 4.780 4.170 0.002 0.000 0.319 147 I C 1.458 177.604 176.117 0.048 0.000 1.279 147 I CA 0.643 61.952 61.300 0.015 0.000 1.220 147 I CB 0.309 38.316 38.000 0.012 0.000 1.027 147 I HN 0.354 nan 8.210 nan 0.000 0.428 148 G N 0.943 109.761 108.800 0.030 0.000 2.307 148 G HA2 -0.164 3.797 3.960 0.002 0.000 0.210 148 G HA3 -0.164 3.797 3.960 0.002 0.000 0.210 148 G C 0.719 175.654 174.900 0.059 0.000 1.005 148 G CA -0.155 44.972 45.100 0.046 0.000 0.634 148 G HN 0.943 nan 8.290 nan 0.000 0.496 149 A N 0.728 123.595 122.820 0.078 0.000 2.613 149 A HA 0.450 4.771 4.320 0.002 0.000 0.230 149 A C 1.046 178.635 177.584 0.009 0.000 1.051 149 A CA 1.948 54.041 52.037 0.094 0.000 0.754 149 A CB -0.015 18.886 19.000 -0.165 0.000 0.979 149 A HN 1.940 nan 8.150 nan 0.000 0.510 150 T N 1.669 116.235 114.554 0.019 0.000 2.729 150 T HA 0.519 4.870 4.350 0.002 0.000 0.296 150 T C 0.035 174.612 174.700 -0.206 0.000 0.928 150 T CA 0.098 62.149 62.100 -0.082 0.000 1.045 150 T CB -0.301 68.543 68.868 -0.041 0.000 0.902 150 T HN 0.659 nan 8.240 nan 0.000 0.500 151 T N 5.425 119.790 114.554 -0.315 0.000 2.887 151 T HA 0.508 4.859 4.350 0.002 0.000 0.288 151 T C -0.997 173.407 174.700 -0.494 0.000 1.021 151 T CA -0.767 61.152 62.100 -0.302 0.000 1.000 151 T CB 1.022 69.798 68.868 -0.154 0.000 1.034 151 T HN 0.711 nan 8.240 nan 0.000 0.467 152 H N 0.450 119.523 119.070 0.005 0.000 2.717 152 H HA 0.578 5.135 4.556 0.002 0.000 0.366 152 H C -1.193 174.139 175.328 0.007 0.000 1.132 152 H CA -0.574 55.488 56.048 0.022 0.000 1.180 152 H CB 1.919 31.697 29.762 0.027 0.000 1.678 152 H HN 0.267 nan 8.280 nan 0.000 0.537 153 V N 1.980 121.970 119.914 0.127 0.000 2.444 153 V HA 0.725 4.846 4.120 0.002 0.000 0.294 153 V C 0.434 176.566 176.094 0.063 0.000 1.022 153 V CA -0.273 62.066 62.300 0.064 0.000 0.850 153 V CB 1.378 33.223 31.823 0.037 0.000 0.992 153 V HN 1.087 nan 8.190 nan 0.000 0.426 154 G N 3.049 111.872 108.800 0.038 0.000 2.325 154 G HA2 0.446 4.407 3.960 0.002 0.000 0.295 154 G HA3 0.446 4.407 3.960 0.002 0.000 0.295 154 G C -1.392 173.506 174.900 -0.003 0.000 1.274 154 G CA -0.496 44.618 45.100 0.024 0.000 0.857 154 G HN 0.471 nan 8.290 nan 0.000 0.499 155 V N 0.437 120.340 119.914 -0.018 0.000 2.732 155 V HA 0.622 4.743 4.120 0.002 0.000 0.297 155 V C 0.383 176.425 176.094 -0.087 0.000 1.060 155 V CA 0.103 62.373 62.300 -0.050 0.000 1.038 155 V CB 1.357 33.148 31.823 -0.053 0.000 1.003 155 V HN 0.792 nan 8.190 nan 0.000 0.481 156 T N 3.053 117.538 114.554 -0.115 0.000 2.861 156 T HA 0.649 5.000 4.350 0.002 0.000 0.287 156 T C -0.231 174.336 174.700 -0.221 0.000 1.003 156 T CA -0.284 61.728 62.100 -0.148 0.000 0.977 156 T CB 1.663 70.479 68.868 -0.087 0.000 0.996 156 T HN 0.941 nan 8.240 nan 0.000 0.448 157 A N 2.152 124.780 122.820 -0.320 0.000 2.289 157 A HA 0.670 4.991 4.320 0.002 0.000 0.298 157 A C 0.275 177.797 177.584 -0.104 0.000 1.208 157 A CA -0.450 51.364 52.037 -0.371 0.000 0.845 157 A CB 0.478 19.070 19.000 -0.680 0.000 1.125 157 A HN 0.629 nan 8.150 nan 0.000 0.517 158 S N 1.813 117.467 115.700 -0.077 0.000 2.566 158 S HA 0.565 5.036 4.470 0.002 0.000 0.324 158 S C -0.364 174.246 174.600 0.017 0.000 1.081 158 S CA -0.346 57.848 58.200 -0.008 0.000 1.105 158 S CB 0.585 63.771 63.200 -0.023 0.000 0.981 158 S HN 0.982 nan 8.310 nan 0.000 0.464 159 S N 3.219 118.931 115.700 0.021 0.000 2.482 159 S HA 0.381 4.852 4.470 0.002 0.000 0.303 159 S C 0.310 174.895 174.600 -0.024 0.000 1.091 159 S CA -0.622 57.569 58.200 -0.016 0.000 1.057 159 S CB 1.263 64.394 63.200 -0.114 0.000 1.031 159 S HN 0.719 nan 8.310 nan 0.000 0.485 160 D N 2.125 122.519 120.400 -0.010 0.000 2.348 160 D HA 0.079 4.720 4.640 0.002 0.000 0.216 160 D C 0.886 177.178 176.300 -0.013 0.000 0.970 160 D CA 0.894 54.895 54.000 0.001 0.000 0.889 160 D CB 0.162 40.979 40.800 0.028 0.000 0.912 160 D HN 0.718 nan 8.370 nan 0.000 0.524 161 T N -3.671 110.843 114.554 -0.067 0.000 2.942 161 T HA 0.305 4.656 4.350 0.002 0.000 0.289 161 T C 0.573 175.221 174.700 -0.087 0.000 1.044 161 T CA -0.873 61.198 62.100 -0.048 0.000 1.023 161 T CB 1.401 70.227 68.868 -0.069 0.000 1.123 161 T HN -0.155 nan 8.240 nan 0.000 0.512 162 F N -0.253 119.569 119.950 -0.214 0.000 2.387 162 F HA 0.233 4.761 4.527 0.001 0.000 0.294 162 F C 1.121 176.593 175.800 -0.546 0.000 1.093 162 F CA 0.473 58.226 58.000 -0.411 0.000 1.420 162 F CB -0.113 38.572 39.000 -0.526 0.000 1.086 162 F HN 0.667 nan 8.300 nan 0.000 0.531 163 Y N 0.626 120.856 120.300 -0.115 0.000 2.254 163 Y HA 0.151 4.702 4.550 0.002 0.000 0.274 163 Y C -0.470 175.244 175.900 -0.311 0.000 1.093 163 Y CA 0.507 58.490 58.100 -0.194 0.000 1.105 163 Y CB -2.049 36.391 38.460 -0.034 0.000 1.041 163 Y HN -0.185 nan 8.280 nan 0.000 0.489 164 P HA -0.031 nan 4.420 nan 0.000 0.219 164 P C 1.455 178.497 177.300 -0.430 0.000 1.150 164 P CA 2.000 64.972 63.100 -0.215 0.000 0.814 164 P CB -0.172 31.479 31.700 -0.081 0.000 0.787 165 G N -0.151 108.278 108.800 -0.617 0.000 2.650 165 G HA2 -0.160 3.801 3.960 0.002 0.000 0.214 165 G HA3 -0.160 3.801 3.960 0.002 0.000 0.214 165 G C 1.286 175.730 174.900 -0.760 0.000 1.136 165 G CA 0.200 44.658 45.100 -1.070 0.000 0.789 165 G HN 0.343 nan 8.290 nan 0.000 0.536 166 Q N -0.402 118.936 119.800 -0.771 0.000 2.188 166 Q HA 0.197 4.538 4.340 0.002 0.000 0.212 166 Q C -0.141 175.475 176.000 -0.640 0.000 0.846 166 Q CA -0.315 54.784 55.803 -1.174 0.000 0.989 166 Q CB 0.515 28.482 28.738 -1.286 0.000 1.114 166 Q HN 0.518 nan 8.270 nan 0.000 0.488 167 E N 1.655 121.609 120.200 -0.411 0.000 2.210 167 E HA -0.235 4.116 4.350 0.002 0.000 0.201 167 E C -0.831 175.558 176.600 -0.352 0.000 1.339 167 E CA 0.257 56.463 56.400 -0.325 0.000 0.699 167 E CB -0.371 29.294 29.700 -0.059 0.000 1.126 167 E HN 0.320 nan 8.360 nan 0.000 0.355 168 R N 0.078 120.354 120.500 -0.373 0.000 2.312 168 R HA 0.252 4.593 4.340 0.002 0.000 0.311 168 R C 0.219 176.355 176.300 -0.272 0.000 1.004 168 R CA -0.207 55.774 56.100 -0.199 0.000 0.902 168 R CB 0.580 30.828 30.300 -0.087 0.000 1.073 168 R HN 0.193 nan 8.270 nan 0.000 0.457 169 Y N -0.600 119.725 120.300 0.042 0.000 2.430 169 Y HA 0.072 4.623 4.550 0.001 0.000 0.248 169 Y C 0.415 176.336 175.900 0.035 0.000 1.108 169 Y CA -0.253 57.868 58.100 0.034 0.000 1.264 169 Y CB 0.626 39.098 38.460 0.020 0.000 1.172 169 Y HN 0.502 nan 8.280 nan 0.000 0.520 170 D N 1.644 122.150 120.400 0.177 0.000 2.558 170 D HA 0.180 4.821 4.640 0.002 0.000 0.221 170 D C -0.168 176.184 176.300 0.087 0.000 1.143 170 D CA 0.239 54.314 54.000 0.125 0.000 1.010 170 D CB -0.109 40.765 40.800 0.123 0.000 1.068 170 D HN 0.241 nan 8.370 nan 0.000 0.511 171 T N -1.208 113.370 114.554 0.041 0.000 2.816 171 T HA 0.123 4.474 4.350 0.002 0.000 0.299 171 T C 0.879 175.583 174.700 0.006 0.000 1.230 171 T CA -0.817 61.261 62.100 -0.035 0.000 1.007 171 T CB 0.454 69.284 68.868 -0.064 0.000 1.289 171 T HN 0.048 nan 8.240 nan 0.000 0.508 172 Y N 2.050 122.280 120.300 -0.116 0.000 2.096 172 Y HA -0.233 4.318 4.550 0.001 0.000 0.278 172 Y C 2.640 178.520 175.900 -0.033 0.000 1.192 172 Y CA 3.050 61.108 58.100 -0.071 0.000 1.143 172 Y CB -0.578 37.833 38.460 -0.083 0.000 0.963 172 Y HN 0.800 nan 8.280 nan 0.000 0.505 173 S N -1.818 113.796 115.700 -0.143 0.000 2.492 173 S HA 0.260 4.731 4.470 0.002 0.000 0.218 173 S C 1.868 176.415 174.600 -0.088 0.000 1.016 173 S CA 0.553 58.633 58.200 -0.200 0.000 0.916 173 S CB -0.137 63.033 63.200 -0.050 0.000 0.791 173 S HN 1.033 nan 8.310 nan 0.000 0.513 174 G N 1.938 110.732 108.800 -0.011 0.000 2.184 174 G HA2 -0.283 3.678 3.960 0.002 0.000 0.264 174 G HA3 -0.283 3.678 3.960 0.002 0.000 0.264 174 G C 0.046 175.055 174.900 0.183 0.000 0.975 174 G CA 0.341 45.486 45.100 0.075 0.000 0.642 174 G HN 0.859 nan 8.290 nan 0.000 0.536 175 R N -1.159 119.418 120.500 0.127 0.000 2.854 175 R HA 0.836 5.177 4.340 0.002 0.000 0.271 175 R C -1.103 175.248 176.300 0.084 0.000 0.994 175 R CA -1.064 55.139 56.100 0.172 0.000 0.945 175 R CB 2.285 32.648 30.300 0.106 0.000 1.194 175 R HN 0.185 nan 8.270 nan 0.000 0.476 176 V N 1.374 121.358 119.914 0.117 0.000 2.656 176 V HA 0.244 4.365 4.120 0.002 0.000 0.307 176 V C 0.018 176.190 176.094 0.129 0.000 1.051 176 V CA -1.063 61.261 62.300 0.040 0.000 0.893 176 V CB 2.099 33.850 31.823 -0.121 0.000 0.999 176 V HN 0.607 nan 8.190 nan 0.000 0.426 177 V N 5.172 125.179 119.914 0.154 0.000 2.999 177 V HA 0.080 4.201 4.120 0.002 0.000 0.307 177 V C 1.815 178.002 176.094 0.156 0.000 1.084 177 V CA 0.675 63.070 62.300 0.158 0.000 1.155 177 V CB 1.009 32.946 31.823 0.191 0.000 0.975 177 V HN 0.966 nan 8.190 nan 0.000 0.490 178 R N 2.668 123.232 120.500 0.107 0.000 2.094 178 R HA -0.254 4.087 4.340 0.002 0.000 0.239 178 R C 2.058 178.379 176.300 0.036 0.000 1.137 178 R CA 2.684 58.825 56.100 0.069 0.000 0.943 178 R CB -0.656 29.672 30.300 0.047 0.000 0.850 178 R HN 1.002 nan 8.270 nan 0.000 0.433 179 H N -0.806 118.205 119.070 -0.099 0.000 2.362 179 H HA -0.197 4.360 4.556 0.002 0.000 0.294 179 H C 1.290 176.392 175.328 -0.376 0.000 1.113 179 H CA 2.633 58.509 56.048 -0.287 0.000 1.253 179 H CB -0.265 29.233 29.762 -0.440 0.000 1.363 179 H HN 0.301 nan 8.280 nan 0.000 0.494 180 F N -0.212 119.767 119.950 0.047 0.000 2.749 180 F HA 0.207 4.735 4.527 0.002 0.000 0.300 180 F C 0.985 176.773 175.800 -0.019 0.000 1.103 180 F CA -0.276 57.721 58.000 -0.004 0.000 1.342 180 F CB 0.321 39.360 39.000 0.064 0.000 1.098 180 F HN -0.157 nan 8.300 nan 0.000 0.586 181 K N 0.770 121.253 120.400 0.139 0.000 2.447 181 K HA 0.191 4.512 4.320 0.002 0.000 0.281 181 K C 1.150 177.780 176.600 0.049 0.000 1.031 181 K CA 0.877 57.244 56.287 0.133 0.000 1.019 181 K CB 0.362 32.931 32.500 0.116 0.000 0.918 181 K HN 0.373 nan 8.250 nan 0.000 0.476 182 G N 1.840 110.683 108.800 0.071 0.000 2.184 182 G HA2 -0.351 3.610 3.960 0.002 0.000 0.264 182 G HA3 -0.351 3.610 3.960 0.002 0.000 0.264 182 G C 0.929 175.769 174.900 -0.100 0.000 0.975 182 G CA 0.931 46.026 45.100 -0.009 0.000 0.642 182 G HN 0.697 nan 8.290 nan 0.000 0.536 183 S N -0.549 115.097 115.700 -0.091 0.000 2.371 183 S HA 0.016 4.487 4.470 0.002 0.000 0.224 183 S C 2.301 176.682 174.600 -0.366 0.000 1.029 183 S CA 1.718 59.733 58.200 -0.310 0.000 0.978 183 S CB -0.310 62.867 63.200 -0.040 0.000 0.833 183 S HN 0.834 nan 8.310 nan 0.000 0.466 184 M N 1.765 121.386 119.600 0.035 0.000 2.108 184 M HA -0.134 4.347 4.480 0.002 0.000 0.261 184 M C 2.326 178.653 176.300 0.045 0.000 1.066 184 M CA 2.218 57.635 55.300 0.196 0.000 1.107 184 M CB -0.343 32.431 32.600 0.292 0.000 1.356 184 M HN 0.527 nan 8.290 nan 0.000 0.406 185 E N -0.075 120.119 120.200 -0.010 0.000 2.085 185 E HA -0.247 4.104 4.350 0.002 0.000 0.194 185 E C 1.885 178.440 176.600 -0.075 0.000 0.994 185 E CA 1.525 57.910 56.400 -0.026 0.000 0.801 185 E CB -0.092 29.590 29.700 -0.029 0.000 0.743 185 E HN 0.602 nan 8.360 nan 0.000 0.453 186 E N -0.305 119.772 120.200 -0.205 0.000 2.072 186 E HA -0.167 4.184 4.350 0.002 0.000 0.191 186 E C 1.843 178.366 176.600 -0.129 0.000 0.985 186 E CA 1.152 57.400 56.400 -0.254 0.000 0.801 186 E CB -0.242 29.189 29.700 -0.449 0.000 0.750 186 E HN 0.499 nan 8.360 nan 0.000 0.452 187 W N 1.345 122.640 121.300 -0.008 0.000 2.342 187 W HA -0.174 4.487 4.660 0.001 0.000 0.297 187 W C 2.524 179.008 176.519 -0.059 0.000 1.213 187 W CA 0.183 57.500 57.345 -0.046 0.000 1.251 187 W CB -0.229 29.169 29.460 -0.105 0.000 1.136 187 W HN 0.177 nan 8.180 nan 0.000 0.526 188 Q N 0.382 120.265 119.800 0.138 0.000 2.050 188 Q HA -0.195 4.146 4.340 0.002 0.000 0.202 188 Q C 2.502 178.536 176.000 0.057 0.000 0.980 188 Q CA 1.829 57.675 55.803 0.070 0.000 0.840 188 Q CB -0.483 28.281 28.738 0.044 0.000 0.898 188 Q HN 0.305 nan 8.270 nan 0.000 0.424 189 A N 0.219 123.063 122.820 0.040 0.000 2.019 189 A HA -0.126 4.195 4.320 0.002 0.000 0.219 189 A C 1.750 179.361 177.584 0.045 0.000 1.164 189 A CA 1.120 53.174 52.037 0.028 0.000 0.644 189 A CB -0.312 18.690 19.000 0.003 0.000 0.805 189 A HN 0.347 nan 8.150 nan 0.000 0.449 190 M N -1.013 118.635 119.600 0.079 0.000 2.568 190 M HA 0.177 4.658 4.480 0.002 0.000 0.226 190 M C 1.270 177.618 176.300 0.079 0.000 1.148 190 M CA 0.670 56.027 55.300 0.096 0.000 1.007 190 M CB 0.153 32.857 32.600 0.174 0.000 1.651 190 M HN 0.595 nan 8.290 nan 0.000 0.488 191 G N 0.670 109.508 108.800 0.065 0.000 2.148 191 G HA2 -0.215 3.746 3.960 0.002 0.000 0.254 191 G HA3 -0.215 3.746 3.960 0.002 0.000 0.254 191 G C 0.096 175.016 174.900 0.034 0.000 0.981 191 G CA -0.119 45.011 45.100 0.050 0.000 0.670 191 G HN 0.341 nan 8.290 nan 0.000 0.528 192 V N 1.361 121.294 119.914 0.032 0.000 2.655 192 V HA 0.271 4.392 4.120 0.002 0.000 0.300 192 V C 1.778 177.828 176.094 -0.072 0.000 1.044 192 V CA 0.897 63.176 62.300 -0.035 0.000 1.095 192 V CB 1.401 33.184 31.823 -0.066 0.000 0.952 192 V HN 0.373 nan 8.190 nan 0.000 0.485 193 M N 3.020 122.559 119.600 -0.101 0.000 2.357 193 M HA 0.116 4.597 4.480 0.002 0.000 0.266 193 M C 0.552 176.760 176.300 -0.153 0.000 1.095 193 M CA 0.965 56.196 55.300 -0.115 0.000 1.156 193 M CB 0.100 32.651 32.600 -0.081 0.000 1.365 193 M HN 0.965 nan 8.290 nan 0.000 0.447 194 N N -1.804 116.781 118.700 -0.191 0.000 3.185 194 N HA 0.157 4.898 4.740 0.002 0.000 0.238 194 N C -1.990 173.371 175.510 -0.249 0.000 1.451 194 N CA -0.657 52.290 53.050 -0.172 0.000 0.888 194 N CB 1.070 39.511 38.487 -0.077 0.000 1.413 194 N HN -0.106 nan 8.380 nan 0.000 0.511 195 Y N -0.311 119.947 120.300 -0.069 0.000 2.393 195 Y HA 0.499 5.050 4.550 0.002 0.000 0.341 195 Y C 0.347 176.207 175.900 -0.068 0.000 0.988 195 Y CA -0.205 57.841 58.100 -0.090 0.000 1.078 195 Y CB 1.671 40.059 38.460 -0.120 0.000 1.203 195 Y HN 0.811 nan 8.280 nan 0.000 0.453 196 E N 0.072 120.342 120.200 0.117 0.000 2.350 196 E HA 0.539 4.889 4.350 0.002 0.000 0.243 196 E C -0.787 175.845 176.600 0.052 0.000 0.959 196 E CA -0.677 55.767 56.400 0.075 0.000 0.883 196 E CB 1.190 30.918 29.700 0.046 0.000 1.820 196 E HN 0.448 nan 8.360 nan 0.000 0.441 197 M N -0.933 118.689 119.600 0.037 0.000 2.251 197 M HA 0.299 4.780 4.480 0.002 0.000 0.308 197 M C 0.333 176.640 176.300 0.012 0.000 0.967 197 M CA 0.269 55.584 55.300 0.024 0.000 1.103 197 M CB 0.691 33.311 32.600 0.034 0.000 1.815 197 M HN 0.453 nan 8.290 nan 0.000 0.623 198 E N 0.023 120.228 120.200 0.008 0.000 2.434 198 E HA 0.054 4.405 4.350 0.002 0.000 0.207 198 E C 1.895 178.488 176.600 -0.013 0.000 0.929 198 E CA 0.773 57.172 56.400 -0.001 0.000 1.001 198 E CB 0.258 29.960 29.700 0.003 0.000 1.016 198 E HN 0.341 nan 8.360 nan 0.000 0.502 199 S N 0.846 116.539 115.700 -0.011 0.000 2.382 199 S HA -0.116 4.355 4.470 0.002 0.000 0.228 199 S C 2.230 176.816 174.600 -0.023 0.000 1.027 199 S CA 0.953 59.142 58.200 -0.018 0.000 0.991 199 S CB -0.296 62.895 63.200 -0.015 0.000 0.823 199 S HN 0.228 nan 8.310 nan 0.000 0.469 200 A N 1.707 124.518 122.820 -0.016 0.000 1.908 200 A HA -0.052 4.269 4.320 0.002 0.000 0.218 200 A C 2.444 180.023 177.584 -0.009 0.000 1.181 200 A CA 2.210 54.244 52.037 -0.005 0.000 0.627 200 A CB -1.669 17.334 19.000 0.006 0.000 0.818 200 A HN 0.586 nan 8.150 nan 0.000 0.445 201 T N -0.099 114.441 114.554 -0.023 0.000 2.732 201 T HA -0.092 4.259 4.350 0.002 0.000 0.261 201 T C 1.870 176.483 174.700 -0.145 0.000 1.040 201 T CA 1.381 63.450 62.100 -0.052 0.000 1.145 201 T CB -0.437 68.410 68.868 -0.035 0.000 0.866 201 T HN 0.322 nan 8.240 nan 0.000 0.427 202 L N 1.258 122.403 121.223 -0.130 0.000 1.971 202 L HA -0.070 4.271 4.340 0.002 0.000 0.215 202 L C 2.207 178.974 176.870 -0.172 0.000 1.072 202 L CA 1.786 56.517 54.840 -0.181 0.000 0.758 202 L CB -0.816 41.177 42.059 -0.109 0.000 0.889 202 L HN 0.256 nan 8.230 nan 0.000 0.433 203 L N -1.435 119.736 121.223 -0.086 0.000 2.056 203 L HA -0.184 4.157 4.340 0.002 0.000 0.207 203 L C 2.326 179.186 176.870 -0.018 0.000 1.078 203 L CA 1.680 56.498 54.840 -0.037 0.000 0.749 203 L CB -1.064 40.994 42.059 -0.001 0.000 0.901 203 L HN 0.322 nan 8.230 nan 0.000 0.433 204 T N 0.419 114.960 114.554 -0.022 0.000 2.821 204 T HA -0.174 4.177 4.350 0.002 0.000 0.267 204 T C 1.830 176.448 174.700 -0.137 0.000 1.046 204 T CA 1.716 63.831 62.100 0.024 0.000 1.139 204 T CB -0.165 68.739 68.868 0.060 0.000 0.871 204 T HN 0.443 nan 8.240 nan 0.000 0.454 205 M N -0.204 119.191 119.600 -0.341 0.000 2.349 205 M HA 0.088 4.569 4.480 0.002 0.000 0.266 205 M C 2.071 178.117 176.300 -0.422 0.000 1.076 205 M CA 1.221 56.118 55.300 -0.670 0.000 1.126 205 M CB -0.837 30.934 32.600 -1.382 0.000 1.392 205 M HN 0.138 nan 8.290 nan 0.000 0.440 206 C N 1.241 120.372 119.300 -0.281 0.000 2.505 206 C HA 0.269 4.730 4.460 0.002 0.000 0.279 206 C C 3.197 178.161 174.990 -0.044 0.000 1.316 206 C CA 0.859 59.777 59.018 -0.166 0.000 1.720 206 C CB -0.862 26.798 27.740 -0.133 0.000 2.050 206 C HN 0.747 nan 8.230 nan 0.000 0.493 207 A N 0.879 123.709 122.820 0.016 0.000 2.067 207 A HA -0.087 4.234 4.320 0.002 0.000 0.219 207 A C 2.137 179.820 177.584 0.165 0.000 1.158 207 A CA 1.933 54.055 52.037 0.142 0.000 0.661 207 A CB -0.486 18.670 19.000 0.259 0.000 0.801 207 A HN 0.682 nan 8.150 nan 0.000 0.452 208 S N -1.987 113.692 115.700 -0.036 0.000 2.540 208 S HA 0.157 4.628 4.470 0.002 0.000 0.218 208 S C 1.024 175.566 174.600 -0.097 0.000 0.977 208 S CA 0.198 58.269 58.200 -0.215 0.000 0.918 208 S CB 0.068 62.920 63.200 -0.581 0.000 0.806 208 S HN 0.599 nan 8.310 nan 0.000 0.496 209 Q N 0.262 120.031 119.800 -0.051 0.000 2.118 209 Q HA 0.356 4.697 4.340 0.002 0.000 0.219 209 Q C 0.735 176.744 176.000 0.015 0.000 0.794 209 Q CA 0.112 55.905 55.803 -0.017 0.000 1.035 209 Q CB 1.062 29.779 28.738 -0.034 0.000 1.177 209 Q HN 0.660 nan 8.270 nan 0.000 0.478 210 G N 1.341 110.161 108.800 0.033 0.000 2.143 210 G HA2 -0.271 3.690 3.960 0.002 0.000 0.248 210 G HA3 -0.271 3.690 3.960 0.002 0.000 0.248 210 G C -0.069 174.869 174.900 0.063 0.000 0.991 210 G CA 0.102 45.233 45.100 0.052 0.000 0.689 210 G HN 0.254 nan 8.290 nan 0.000 0.522 211 L N 0.005 121.266 121.223 0.063 0.000 2.325 211 L HA 0.604 4.945 4.340 0.002 0.000 0.279 211 L C 1.075 178.015 176.870 0.118 0.000 1.054 211 L CA -1.082 53.827 54.840 0.114 0.000 0.804 211 L CB 1.112 43.258 42.059 0.145 0.000 1.200 211 L HN 0.058 nan 8.230 nan 0.000 0.436 212 R N 2.019 122.606 120.500 0.145 0.000 2.308 212 R HA 0.737 5.078 4.340 0.002 0.000 0.305 212 R C -0.620 175.778 176.300 0.162 0.000 1.053 212 R CA -0.430 55.743 56.100 0.121 0.000 0.957 212 R CB 1.329 31.680 30.300 0.085 0.000 1.022 212 R HN 0.724 nan 8.270 nan 0.000 0.461 213 A N 1.408 124.296 122.820 0.113 0.000 2.515 213 A HA 0.791 5.112 4.320 0.002 0.000 0.298 213 A C -0.772 176.851 177.584 0.064 0.000 1.059 213 A CA -0.596 51.508 52.037 0.112 0.000 0.698 213 A CB 2.258 21.296 19.000 0.064 0.000 1.289 213 A HN 0.763 nan 8.150 nan 0.000 0.404 214 G N -0.439 108.396 108.800 0.057 0.000 2.680 214 G HA2 0.736 4.697 3.960 0.002 0.000 0.290 214 G HA3 0.736 4.697 3.960 0.002 0.000 0.290 214 G C -1.257 173.656 174.900 0.021 0.000 1.355 214 G CA -0.533 44.581 45.100 0.024 0.000 0.903 214 G HN 1.372 nan 8.290 nan 0.000 0.474 215 M N 1.163 120.766 119.600 0.005 0.000 2.255 215 M HA 0.660 5.141 4.480 0.002 0.000 0.275 215 M C -2.008 174.286 176.300 -0.009 0.000 1.050 215 M CA -0.711 54.590 55.300 0.001 0.000 0.978 215 M CB 1.877 34.477 32.600 -0.000 0.000 1.761 215 M HN 0.825 nan 8.290 nan 0.000 0.479 216 V N 4.120 124.027 119.914 -0.011 0.000 2.841 216 V HA 1.052 5.173 4.120 0.002 0.000 0.310 216 V C -1.597 174.488 176.094 -0.014 0.000 1.090 216 V CA 0.214 62.502 62.300 -0.020 0.000 0.930 216 V CB 1.920 33.721 31.823 -0.036 0.000 1.014 216 V HN 1.246 nan 8.190 nan 0.000 0.425 217 A N 3.826 126.639 122.820 -0.012 0.000 2.539 217 A HA 0.944 5.265 4.320 0.002 0.000 0.296 217 A C -0.204 177.381 177.584 0.000 0.000 1.073 217 A CA -0.193 51.843 52.037 -0.003 0.000 0.700 217 A CB 1.922 20.926 19.000 0.007 0.000 1.296 217 A HN 1.597 nan 8.150 nan 0.000 0.405 218 G N -0.121 108.685 108.800 0.010 0.000 2.356 218 G HA2 0.527 4.488 3.960 0.002 0.000 0.322 218 G HA3 0.527 4.488 3.960 0.002 0.000 0.322 218 G C -0.650 174.271 174.900 0.034 0.000 1.125 218 G CA -0.360 44.755 45.100 0.025 0.000 0.885 218 G HN 0.859 nan 8.290 nan 0.000 0.467 219 V N 3.518 123.458 119.914 0.043 0.000 2.427 219 V HA 0.130 4.251 4.120 0.002 0.000 0.268 219 V C 1.224 177.342 176.094 0.040 0.000 1.046 219 V CA -0.028 62.295 62.300 0.038 0.000 0.970 219 V CB 0.700 32.544 31.823 0.035 0.000 1.001 219 V HN 0.766 nan 8.190 nan 0.000 0.476 220 I N 3.260 123.854 120.570 0.040 0.000 4.057 220 I HA 0.533 4.704 4.170 0.002 0.000 0.334 220 I C 0.207 176.349 176.117 0.041 0.000 1.308 220 I CA 0.256 61.579 61.300 0.040 0.000 1.125 220 I CB 0.970 38.994 38.000 0.041 0.000 1.034 220 I HN 0.410 nan 8.210 nan 0.000 0.401 221 V N 1.143 121.080 119.914 0.039 0.000 3.077 221 V HA 0.423 4.544 4.120 0.002 0.000 0.299 221 V C -1.825 174.283 176.094 0.022 0.000 1.276 221 V CA -0.605 61.716 62.300 0.034 0.000 0.993 221 V CB 2.433 34.283 31.823 0.045 0.000 1.076 221 V HN 0.351 nan 8.190 nan 0.000 0.434 222 N N 4.403 123.113 118.700 0.016 0.000 2.446 222 N HA 0.390 5.131 4.740 0.002 0.000 0.265 222 N C 0.484 176.004 175.510 0.017 0.000 0.975 222 N CA -0.607 52.446 53.050 0.005 0.000 0.928 222 N CB 1.741 40.223 38.487 -0.007 0.000 1.160 222 N HN 0.592 nan 8.380 nan 0.000 0.495 223 R N 1.019 121.535 120.500 0.026 0.000 2.316 223 R HA -0.020 4.321 4.340 0.002 0.000 0.202 223 R C 1.313 177.639 176.300 0.043 0.000 1.029 223 R CA 0.667 56.792 56.100 0.043 0.000 1.018 223 R CB -0.724 29.625 30.300 0.080 0.000 0.888 223 R HN 0.656 nan 8.270 nan 0.000 0.471 224 T N -3.225 111.346 114.554 0.029 0.000 3.129 224 T HA 0.094 4.445 4.350 0.002 0.000 0.251 224 T C 1.407 176.121 174.700 0.025 0.000 1.117 224 T CA 0.341 62.458 62.100 0.028 0.000 1.034 224 T CB 0.304 69.184 68.868 0.019 0.000 0.968 224 T HN 0.205 nan 8.240 nan 0.000 0.526 225 Q N 0.066 119.881 119.800 0.025 0.000 2.619 225 Q HA 0.285 4.626 4.340 0.002 0.000 0.230 225 Q C 0.203 176.222 176.000 0.030 0.000 0.871 225 Q CA 0.207 56.025 55.803 0.025 0.000 0.934 225 Q CB 0.722 29.473 28.738 0.021 0.000 1.183 225 Q HN 0.579 nan 8.270 nan 0.000 0.631 226 Q N -0.642 119.178 119.800 0.033 0.000 2.456 226 Q HA 0.302 4.643 4.340 0.002 0.000 0.284 226 Q C -0.270 175.753 176.000 0.039 0.000 1.061 226 Q CA -0.397 55.429 55.803 0.039 0.000 0.799 226 Q CB 1.775 30.537 28.738 0.040 0.000 1.445 226 Q HN 0.014 nan 8.270 nan 0.000 0.411 227 E N 0.289 120.517 120.200 0.047 0.000 2.051 227 E HA 0.021 4.372 4.350 0.002 0.000 0.189 227 E C 0.244 176.868 176.600 0.040 0.000 0.979 227 E CA 0.832 57.251 56.400 0.031 0.000 0.803 227 E CB 0.433 30.169 29.700 0.060 0.000 0.761 227 E HN 0.361 nan 8.360 nan 0.000 0.451 228 I N 2.321 122.941 120.570 0.083 0.000 2.354 228 I HA 0.260 4.431 4.170 0.002 0.000 0.292 228 I C -2.355 173.817 176.117 0.092 0.000 0.989 228 I CA -2.998 58.375 61.300 0.122 0.000 1.188 228 I CB 0.858 38.942 38.000 0.140 0.000 1.342 228 I HN -0.224 nan 8.210 nan 0.000 0.457 229 P HA 0.090 nan 4.420 nan 0.000 0.268 229 P C -0.487 176.844 177.300 0.051 0.000 1.205 229 P CA -0.162 62.979 63.100 0.069 0.000 0.771 229 P CB 0.392 32.136 31.700 0.073 0.000 0.858 230 N N 1.075 119.798 118.700 0.039 0.000 2.508 230 N HA 0.136 4.877 4.740 0.002 0.000 0.264 230 N C 1.201 176.725 175.510 0.023 0.000 1.216 230 N CA -0.097 52.971 53.050 0.029 0.000 0.943 230 N CB 0.649 39.151 38.487 0.024 0.000 1.113 230 N HN 0.363 nan 8.380 nan 0.000 0.447 231 A N 1.833 124.663 122.820 0.017 0.000 1.970 231 A HA -0.155 4.166 4.320 0.002 0.000 0.216 231 A C 1.766 179.354 177.584 0.007 0.000 1.170 231 A CA 1.360 53.404 52.037 0.010 0.000 0.645 231 A CB -0.446 18.558 19.000 0.007 0.000 0.816 231 A HN 0.841 nan 8.150 nan 0.000 0.447 232 E N -1.139 119.066 120.200 0.008 0.000 2.333 232 E HA -0.125 4.226 4.350 0.002 0.000 0.198 232 E C 1.307 177.909 176.600 0.002 0.000 1.007 232 E CA 1.716 58.119 56.400 0.004 0.000 0.845 232 E CB -0.347 29.355 29.700 0.005 0.000 0.766 232 E HN 0.309 nan 8.360 nan 0.000 0.507 233 T N -1.527 113.030 114.554 0.005 0.000 3.058 233 T HA 0.280 4.631 4.350 0.002 0.000 0.278 233 T C 1.171 175.875 174.700 0.007 0.000 0.974 233 T CA -0.173 61.929 62.100 0.004 0.000 0.893 233 T CB -0.121 68.751 68.868 0.006 0.000 1.138 233 T HN 0.128 nan 8.240 nan 0.000 0.529 234 M N 0.569 120.174 119.600 0.008 0.000 2.080 234 M HA -0.028 4.453 4.480 0.002 0.000 0.260 234 M C 2.175 178.478 176.300 0.006 0.000 1.068 234 M CA 1.846 57.152 55.300 0.010 0.000 1.109 234 M CB -0.062 32.541 32.600 0.006 0.000 1.342 234 M HN 0.068 nan 8.290 nan 0.000 0.405 235 K N -0.324 120.075 120.400 -0.001 0.000 2.057 235 K HA -0.203 4.118 4.320 0.002 0.000 0.207 235 K C 2.041 178.640 176.600 -0.002 0.000 1.049 235 K CA 1.367 57.651 56.287 -0.005 0.000 0.931 235 K CB -0.155 32.339 32.500 -0.010 0.000 0.714 235 K HN 0.335 nan 8.250 nan 0.000 0.440 236 Q N -0.114 119.684 119.800 -0.004 0.000 2.084 236 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 236 Q C 1.567 177.576 176.000 0.014 0.000 0.978 236 Q CA 1.941 57.738 55.803 -0.011 0.000 0.844 236 Q CB 0.051 28.773 28.738 -0.027 0.000 0.898 236 Q HN 0.293 nan 8.270 nan 0.000 0.426 237 T N 0.703 115.275 114.554 0.031 0.000 2.777 237 T HA -0.170 4.181 4.350 0.002 0.000 0.266 237 T C 1.534 176.283 174.700 0.082 0.000 1.040 237 T CA 1.420 63.564 62.100 0.074 0.000 1.141 237 T CB -0.182 68.719 68.868 0.056 0.000 0.868 237 T HN 0.432 nan 8.240 nan 0.000 0.444 238 E N 0.884 121.109 120.200 0.041 0.000 2.058 238 E HA -0.139 4.212 4.350 0.002 0.000 0.194 238 E C 2.213 178.829 176.600 0.027 0.000 0.997 238 E CA 1.338 57.752 56.400 0.023 0.000 0.801 238 E CB -0.059 29.642 29.700 0.003 0.000 0.746 238 E HN 0.350 nan 8.360 nan 0.000 0.450 239 S N -0.411 115.309 115.700 0.033 0.000 2.423 239 S HA -0.145 4.326 4.470 0.002 0.000 0.231 239 S C 1.604 176.256 174.600 0.086 0.000 1.014 239 S CA 0.944 59.164 58.200 0.033 0.000 0.965 239 S CB -0.348 62.862 63.200 0.017 0.000 0.785 239 S HN 0.387 nan 8.310 nan 0.000 0.495 240 H N 2.122 121.180 119.070 -0.019 0.000 2.326 240 H HA 0.141 4.698 4.556 0.002 0.000 0.301 240 H C 2.178 177.495 175.328 -0.018 0.000 1.081 240 H CA 1.538 57.576 56.048 -0.018 0.000 1.334 240 H CB -0.697 29.057 29.762 -0.014 0.000 1.385 240 H HN 0.309 nan 8.280 nan 0.000 0.504 241 A N -0.169 122.644 122.820 -0.011 0.000 1.930 241 A HA -0.082 4.239 4.320 0.002 0.000 0.217 241 A C 2.786 180.338 177.584 -0.054 0.000 1.175 241 A CA 1.543 53.533 52.037 -0.077 0.000 0.627 241 A CB -0.894 18.084 19.000 -0.037 0.000 0.815 241 A HN 0.307 nan 8.150 nan 0.000 0.443 242 V N -0.082 119.819 119.914 -0.023 0.000 2.343 242 V HA -0.273 3.848 4.120 0.002 0.000 0.247 242 V C 2.500 178.577 176.094 -0.028 0.000 1.051 242 V CA 2.428 64.712 62.300 -0.026 0.000 1.036 242 V CB -0.612 31.196 31.823 -0.025 0.000 0.654 242 V HN 0.579 nan 8.190 nan 0.000 0.451 243 K N -0.330 120.060 120.400 -0.016 0.000 2.063 243 K HA -0.152 4.169 4.320 0.002 0.000 0.208 243 K C 1.916 178.494 176.600 -0.036 0.000 1.048 243 K CA 1.692 57.971 56.287 -0.013 0.000 0.928 243 K CB -0.267 32.246 32.500 0.023 0.000 0.713 243 K HN 0.422 nan 8.250 nan 0.000 0.442 244 I N -0.462 120.067 120.570 -0.068 0.000 2.286 244 I HA -0.226 3.945 4.170 0.002 0.000 0.245 244 I C 2.150 178.230 176.117 -0.062 0.000 1.104 244 I CA 0.643 61.893 61.300 -0.084 0.000 1.397 244 I CB -0.135 37.783 38.000 -0.137 0.000 1.072 244 I HN 0.001 nan 8.210 nan 0.000 0.417 245 V N 0.319 120.201 119.914 -0.053 0.000 2.427 245 V HA -0.196 3.925 4.120 0.002 0.000 0.248 245 V C 2.369 178.443 176.094 -0.034 0.000 1.051 245 V CA 1.637 63.913 62.300 -0.040 0.000 1.048 245 V CB 0.155 31.960 31.823 -0.030 0.000 0.666 245 V HN 0.210 nan 8.190 nan 0.000 0.456 246 V N 0.037 119.931 119.914 -0.033 0.000 2.307 246 V HA -0.200 3.921 4.120 0.002 0.000 0.245 246 V C 2.522 178.600 176.094 -0.027 0.000 1.045 246 V CA 2.230 64.513 62.300 -0.027 0.000 1.024 246 V CB -0.675 31.133 31.823 -0.025 0.000 0.651 246 V HN 0.666 nan 8.190 nan 0.000 0.449 247 E N 0.873 121.055 120.200 -0.030 0.000 2.110 247 E HA -0.178 4.173 4.350 0.002 0.000 0.193 247 E C 2.060 178.639 176.600 -0.035 0.000 0.988 247 E CA 1.657 58.039 56.400 -0.030 0.000 0.804 247 E CB -0.418 29.263 29.700 -0.032 0.000 0.745 247 E HN 0.525 nan 8.360 nan 0.000 0.458 248 A N 0.675 123.471 122.820 -0.040 0.000 1.898 248 A HA 0.057 4.378 4.320 0.002 0.000 0.216 248 A C 2.448 180.008 177.584 -0.039 0.000 1.181 248 A CA 1.735 53.746 52.037 -0.044 0.000 0.620 248 A CB -0.962 18.009 19.000 -0.048 0.000 0.819 248 A HN 0.375 nan 8.150 nan 0.000 0.442 249 A N -0.278 122.522 122.820 -0.034 0.000 1.940 249 A HA -0.211 4.110 4.320 0.002 0.000 0.219 249 A C 2.202 179.768 177.584 -0.030 0.000 1.176 249 A CA 1.901 53.919 52.037 -0.033 0.000 0.631 249 A CB -0.460 18.522 19.000 -0.030 0.000 0.814 249 A HN 0.518 nan 8.150 nan 0.000 0.446 250 R N -0.626 119.857 120.500 -0.027 0.000 2.096 250 R HA -0.062 4.279 4.340 0.002 0.000 0.235 250 R C 1.917 178.203 176.300 -0.024 0.000 1.127 250 R CA 1.573 57.659 56.100 -0.023 0.000 0.968 250 R CB -0.138 30.149 30.300 -0.021 0.000 0.861 250 R HN 0.510 nan 8.270 nan 0.000 0.440 251 R N -0.393 120.089 120.500 -0.029 0.000 2.313 251 R HA 0.094 4.435 4.340 0.002 0.000 0.199 251 R C 0.940 177.222 176.300 -0.030 0.000 0.958 251 R CA 0.382 56.464 56.100 -0.030 0.000 1.047 251 R CB 0.317 30.595 30.300 -0.037 0.000 0.955 251 R HN 0.206 nan 8.270 nan 0.000 0.481 252 L N 0.114 121.319 121.223 -0.030 0.000 2.766 252 L HA 0.258 4.599 4.340 0.002 0.000 0.242 252 L C 0.180 177.035 176.870 -0.024 0.000 1.136 252 L CA -0.204 54.619 54.840 -0.028 0.000 0.933 252 L CB 0.288 42.328 42.059 -0.032 0.000 1.241 252 L HN 0.067 nan 8.230 nan 0.000 0.522 253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 253 L HA 0.000 4.341 4.340 0.002 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 253 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502