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 2jes_1_Y DATA FIRST_RESID 29 DATA SEQUENCE PDTTMIQKLI DEHNPEPLLK GVRYYMCEND IEKKRRTYYD AAGQQLVDDT DATA SEQUENCE KTNNRTSHAW HKLFVDQKTQ YLVGEPVTFT SDNKTLLEYV NELADDDFDD DATA SEQUENCE ILNETVKNMS NKGIEYWHPF VDEEGEFDYV IFPAEEMIVV YXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX WGRVPIIPFK NNEEMVSDLK FYKDLIDNYD SITSSTMDSF DATA SEQUENCE SDFQQIVYVL KNYDGENPKE FTANLRYHSV IKVSGDGGVD TLRAEIPVDS DATA SEQUENCE AAKELERIQD ELYKSAQAVD NSPETIGGGA TGPALEKLYA LLDLKANMAE DATA SEQUENCE RKIRAGLRLF FWFFAEYLRN TGKGDFNPDK ELTMTFTRTR IQNDSEIVQS DATA SEQUENCE LVQGVTGGIM SKETAVARNP FVQDPEEELA RIEEEMNQY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.307 177.300 0.011 0.000 1.155 29 P CA 0.000 63.108 63.100 0.013 0.000 0.800 29 P CB 0.000 31.709 31.700 0.014 0.000 0.726 30 D N -0.850 119.556 120.400 0.010 0.000 2.198 30 D HA 0.411 5.051 4.640 0.000 0.000 0.247 30 D C 0.228 176.532 176.300 0.007 0.000 1.010 30 D CA -0.189 53.816 54.000 0.009 0.000 0.880 30 D CB 2.285 43.090 40.800 0.009 0.000 1.209 30 D HN 0.298 nan 8.370 nan 0.000 0.451 31 T N 0.949 115.507 114.554 0.007 0.000 3.035 31 T HA -0.024 4.326 4.350 0.000 0.000 0.259 31 T C 1.729 176.432 174.700 0.005 0.000 1.078 31 T CA 0.727 62.830 62.100 0.005 0.000 1.132 31 T CB 0.161 69.032 68.868 0.005 0.000 0.900 31 T HN 0.393 nan 8.240 nan 0.000 0.480 32 T N 3.420 117.977 114.554 0.006 0.000 2.812 32 T HA -0.005 4.345 4.350 0.000 0.000 0.264 32 T C 2.105 176.809 174.700 0.008 0.000 1.042 32 T CA 1.068 63.172 62.100 0.007 0.000 1.140 32 T CB -0.325 68.547 68.868 0.007 0.000 0.870 32 T HN 0.400 nan 8.240 nan 0.000 0.445 33 M N 1.044 120.649 119.600 0.008 0.000 2.159 33 M HA -0.051 4.429 4.480 0.000 0.000 0.263 33 M C 2.111 178.416 176.300 0.008 0.000 1.063 33 M CA 1.721 57.027 55.300 0.009 0.000 1.110 33 M CB -0.785 31.821 32.600 0.010 0.000 1.374 33 M HN 0.206 nan 8.290 nan 0.000 0.411 34 I N 0.970 121.544 120.570 0.005 0.000 2.151 34 I HA -0.330 3.840 4.170 0.000 0.000 0.243 34 I C 2.749 178.868 176.117 0.002 0.000 1.080 34 I CA 1.875 63.176 61.300 0.001 0.000 1.339 34 I CB -0.480 37.519 38.000 -0.001 0.000 1.039 34 I HN 0.431 nan 8.210 nan 0.000 0.409 35 Q N 1.315 121.118 119.800 0.005 0.000 2.050 35 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 35 Q C 2.069 178.077 176.000 0.014 0.000 0.980 35 Q CA 1.830 57.638 55.803 0.008 0.000 0.840 35 Q CB -0.155 28.588 28.738 0.007 0.000 0.898 35 Q HN 0.274 nan 8.270 nan 0.000 0.424 36 K N -0.389 120.020 120.400 0.014 0.000 2.020 36 K HA -0.158 4.162 4.320 0.000 0.000 0.212 36 K C 2.109 178.726 176.600 0.028 0.000 1.050 36 K CA 1.642 57.941 56.287 0.019 0.000 0.929 36 K CB -0.335 32.175 32.500 0.017 0.000 0.714 36 K HN 0.254 nan 8.250 nan 0.000 0.443 37 L N 0.617 121.854 121.223 0.024 0.000 2.042 37 L HA -0.217 4.123 4.340 0.000 0.000 0.210 37 L C 2.369 179.265 176.870 0.045 0.000 1.076 37 L CA 1.153 56.012 54.840 0.032 0.000 0.749 37 L CB -0.322 41.745 42.059 0.012 0.000 0.893 37 L HN 0.241 nan 8.230 nan 0.000 0.432 38 I N -0.352 120.233 120.570 0.024 0.000 2.233 38 I HA -0.263 3.907 4.170 0.000 0.000 0.243 38 I C 1.949 178.108 176.117 0.070 0.000 1.093 38 I CA 1.217 62.534 61.300 0.028 0.000 1.380 38 I CB -0.231 37.770 38.000 0.001 0.000 1.067 38 I HN 0.238 nan 8.210 nan 0.000 0.413 39 D N 0.272 120.701 120.400 0.049 0.000 2.183 39 D HA -0.189 4.451 4.640 0.000 0.000 0.203 39 D C 2.004 178.336 176.300 0.052 0.000 0.969 39 D CA 0.791 54.818 54.000 0.045 0.000 0.842 39 D CB -0.198 40.619 40.800 0.028 0.000 0.957 39 D HN 0.370 nan 8.370 nan 0.000 0.484 40 E N 0.320 120.555 120.200 0.059 0.000 2.106 40 E HA -0.172 4.178 4.350 0.000 0.000 0.192 40 E C 0.360 177.002 176.600 0.070 0.000 0.984 40 E CA 0.242 56.674 56.400 0.053 0.000 0.806 40 E CB -0.028 29.701 29.700 0.048 0.000 0.750 40 E HN 0.313 nan 8.360 nan 0.000 0.458 41 H N 1.523 120.597 119.070 0.007 0.000 2.897 41 H HA 0.015 4.571 4.556 0.000 0.000 0.347 41 H C -0.466 174.866 175.328 0.007 0.000 1.068 41 H CA 0.793 56.846 56.048 0.009 0.000 1.426 41 H CB 0.356 30.124 29.762 0.010 0.000 1.410 41 H HN 0.127 nan 8.280 nan 0.000 0.597 42 N N 5.193 123.583 118.700 -0.517 0.000 2.371 42 N HA 0.172 4.913 4.740 0.000 0.000 0.291 42 N C -2.814 172.453 175.510 -0.405 0.000 1.053 42 N CA -1.940 50.918 53.050 -0.319 0.000 0.870 42 N CB 2.199 40.592 38.487 -0.156 0.000 1.503 42 N HN 0.366 nan 8.380 nan 0.000 0.485 43 P HA 0.103 nan 4.420 nan 0.000 0.261 43 P C 0.756 178.028 177.300 -0.047 0.000 1.268 43 P CA 0.294 63.348 63.100 -0.076 0.000 0.833 43 P CB 0.431 32.162 31.700 0.053 0.000 1.231 44 E N 1.215 121.381 120.200 -0.056 0.000 2.118 44 E HA -0.138 4.212 4.350 0.000 0.000 0.195 44 E C -0.812 175.759 176.600 -0.047 0.000 0.992 44 E CA 1.109 57.487 56.400 -0.036 0.000 0.804 44 E CB -2.168 27.513 29.700 -0.031 0.000 0.741 44 E HN 0.257 nan 8.360 nan 0.000 0.458 45 P HA -0.105 nan 4.420 nan 0.000 0.217 45 P C 1.312 178.570 177.300 -0.070 0.000 1.150 45 P CA 1.065 64.117 63.100 -0.080 0.000 0.832 45 P CB 0.004 31.651 31.700 -0.088 0.000 0.787 46 L N -1.912 119.283 121.223 -0.047 0.000 2.341 46 L HA 0.022 4.362 4.340 0.000 0.000 0.214 46 L C 2.150 179.019 176.870 -0.003 0.000 1.115 46 L CA 0.730 55.557 54.840 -0.020 0.000 0.820 46 L CB -0.580 41.487 42.059 0.014 0.000 0.944 46 L HN -0.042 nan 8.230 nan 0.000 0.452 47 L N -0.626 120.599 121.223 0.003 0.000 2.446 47 L HA -0.043 4.297 4.340 0.000 0.000 0.219 47 L C 2.365 179.261 176.870 0.043 0.000 1.116 47 L CA 0.160 55.016 54.840 0.027 0.000 0.844 47 L CB -0.215 41.862 42.059 0.030 0.000 0.970 47 L HN 0.116 nan 8.230 nan 0.000 0.457 48 K N 1.094 121.500 120.400 0.010 0.000 2.030 48 K HA -0.233 4.088 4.320 0.000 0.000 0.222 48 K C 1.996 178.617 176.600 0.035 0.000 1.056 48 K CA 2.175 58.463 56.287 0.003 0.000 0.957 48 K CB -0.856 31.579 32.500 -0.108 0.000 0.727 48 K HN 0.288 nan 8.250 nan 0.000 0.452 49 G N -0.438 108.343 108.800 -0.031 0.000 2.440 49 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 49 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 49 G C 1.532 176.587 174.900 0.258 0.000 1.154 49 G CA 1.249 46.369 45.100 0.032 0.000 0.767 49 G HN 0.229 nan 8.290 nan 0.000 0.552 50 V N 1.354 121.370 119.914 0.171 0.000 2.287 50 V HA -0.177 3.944 4.120 0.000 0.000 0.248 50 V C 3.450 179.683 176.094 0.232 0.000 1.053 50 V CA 2.873 65.274 62.300 0.168 0.000 1.027 50 V CB -1.272 30.597 31.823 0.077 0.000 0.646 50 V HN 0.571 nan 8.190 nan 0.000 0.447 51 R N -1.056 119.567 120.500 0.206 0.000 2.081 51 R HA -0.193 4.148 4.340 0.000 0.000 0.235 51 R C 2.070 178.494 176.300 0.206 0.000 1.131 51 R CA 2.116 58.323 56.100 0.180 0.000 0.960 51 R CB -1.569 28.821 30.300 0.151 0.000 0.856 51 R HN 0.648 nan 8.270 nan 0.000 0.436 52 Y N -1.101 119.278 120.300 0.132 0.000 2.314 52 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 52 Y C 2.176 178.245 175.900 0.282 0.000 1.129 52 Y CA 0.903 59.102 58.100 0.165 0.000 1.201 52 Y CB -0.505 38.001 38.460 0.077 0.000 0.999 52 Y HN 0.468 nan 8.280 nan 0.000 0.541 53 Y N -0.482 120.065 120.300 0.411 0.000 2.403 53 Y HA -0.200 4.350 4.550 0.000 0.000 0.291 53 Y C 1.682 177.630 175.900 0.079 0.000 1.143 53 Y CA 1.177 59.406 58.100 0.214 0.000 1.257 53 Y CB 0.037 38.583 38.460 0.143 0.000 0.984 53 Y HN -0.008 nan 8.280 nan 0.000 0.550 54 M N -1.312 118.412 119.600 0.207 0.000 2.383 54 M HA 0.128 4.609 4.480 0.000 0.000 0.247 54 M C 0.449 176.737 176.300 -0.019 0.000 1.117 54 M CA 0.176 55.528 55.300 0.087 0.000 0.995 54 M CB -0.977 31.689 32.600 0.111 0.000 1.480 54 M HN 0.338 nan 8.290 nan 0.000 0.485 55 C N 3.044 122.313 119.300 -0.052 0.000 4.454 55 C HA -0.107 4.353 4.460 0.000 0.000 0.301 55 C C 0.354 175.257 174.990 -0.145 0.000 1.366 55 C CA 0.272 59.213 59.018 -0.127 0.000 2.016 55 C CB -2.730 24.923 27.740 -0.145 0.000 1.253 55 C HN 0.537 nan 8.230 nan 0.000 0.770 56 E N 0.408 120.517 120.200 -0.152 0.000 2.884 56 E HA 0.215 4.565 4.350 0.000 0.000 0.221 56 E C -0.063 176.348 176.600 -0.315 0.000 1.137 56 E CA -0.235 56.072 56.400 -0.154 0.000 1.160 56 E CB 0.455 30.118 29.700 -0.061 0.000 1.385 56 E HN 0.629 nan 8.360 nan 0.000 0.442 57 N N 1.371 119.791 118.700 -0.467 0.000 2.483 57 N HA 0.037 4.778 4.740 0.000 0.000 0.269 57 N C 0.712 176.045 175.510 -0.294 0.000 1.209 57 N CA -0.461 52.099 53.050 -0.817 0.000 0.969 57 N CB 0.690 38.734 38.487 -0.739 0.000 1.173 57 N HN 0.069 nan 8.380 nan 0.000 0.475 58 D N 0.328 120.673 120.400 -0.093 0.000 2.315 58 D HA -0.140 4.500 4.640 0.000 0.000 0.211 58 D C 1.477 177.793 176.300 0.026 0.000 0.977 58 D CA 0.509 54.541 54.000 0.054 0.000 0.894 58 D CB 0.013 40.906 40.800 0.156 0.000 0.910 58 D HN 0.508 nan 8.370 nan 0.000 0.490 59 I N 0.970 121.544 120.570 0.007 0.000 2.756 59 I HA -0.173 3.997 4.170 0.000 0.000 0.262 59 I C 1.297 177.413 176.117 -0.002 0.000 1.225 59 I CA 0.931 62.244 61.300 0.021 0.000 1.472 59 I CB 0.142 38.169 38.000 0.045 0.000 1.094 59 I HN -0.118 nan 8.210 nan 0.000 0.454 60 E N 0.945 121.127 120.200 -0.030 0.000 2.478 60 E HA -0.170 4.180 4.350 0.000 0.000 0.198 60 E C 1.561 178.154 176.600 -0.012 0.000 1.046 60 E CA 0.579 56.960 56.400 -0.030 0.000 0.870 60 E CB 0.008 29.678 29.700 -0.050 0.000 0.818 60 E HN 0.581 nan 8.360 nan 0.000 0.527 61 K N 0.894 121.293 120.400 -0.001 0.000 2.361 61 K HA 0.031 4.351 4.320 0.000 0.000 0.196 61 K C 1.049 177.656 176.600 0.012 0.000 1.039 61 K CA -0.060 56.230 56.287 0.007 0.000 1.001 61 K CB 0.239 32.748 32.500 0.014 0.000 0.795 61 K HN -0.094 nan 8.250 nan 0.000 0.495 62 K N 2.282 122.692 120.400 0.016 0.000 2.472 62 K HA -0.047 4.273 4.320 0.000 0.000 0.280 62 K C -0.577 176.034 176.600 0.017 0.000 1.028 62 K CA 0.445 56.745 56.287 0.022 0.000 1.045 62 K CB 0.468 32.985 32.500 0.028 0.000 0.902 62 K HN -0.110 nan 8.250 nan 0.000 0.478 63 R N 4.025 124.536 120.500 0.019 0.000 2.725 63 R HA 0.315 4.655 4.340 0.000 0.000 0.277 63 R C -0.711 175.604 176.300 0.025 0.000 0.987 63 R CA -0.943 55.168 56.100 0.017 0.000 0.901 63 R CB 1.635 31.942 30.300 0.011 0.000 1.207 63 R HN 0.675 nan 8.270 nan 0.000 0.463 64 R N 0.927 121.444 120.500 0.029 0.000 2.198 64 R HA 0.236 4.576 4.340 0.000 0.000 0.339 64 R C 0.506 176.841 176.300 0.058 0.000 1.020 64 R CA -0.203 55.921 56.100 0.040 0.000 0.864 64 R CB 1.202 31.521 30.300 0.033 0.000 1.105 64 R HN 0.696 nan 8.270 nan 0.000 0.463 65 T N 0.488 115.084 114.554 0.070 0.000 2.922 65 T HA 0.640 4.990 4.350 0.000 0.000 0.281 65 T C -0.641 174.171 174.700 0.187 0.000 1.005 65 T CA -0.593 61.554 62.100 0.077 0.000 0.982 65 T CB 1.303 70.146 68.868 -0.041 0.000 1.158 65 T HN 0.642 nan 8.240 nan 0.000 0.566 66 Y N -1.786 118.441 120.300 -0.122 0.000 2.779 66 Y HA 0.628 5.178 4.550 0.000 0.000 0.340 66 Y C -2.573 173.214 175.900 -0.188 0.000 1.252 66 Y CA -1.793 56.288 58.100 -0.031 0.000 1.072 66 Y CB 0.773 39.243 38.460 0.017 0.000 1.343 66 Y HN 0.671 nan 8.280 nan 0.000 0.450 67 Y N 1.979 122.077 120.300 -0.337 0.000 2.352 67 Y HA 0.374 4.924 4.550 0.000 0.000 0.339 67 Y C 0.262 175.914 175.900 -0.413 0.000 0.992 67 Y CA -0.529 57.343 58.100 -0.379 0.000 1.100 67 Y CB 1.470 39.848 38.460 -0.138 0.000 1.192 67 Y HN 0.786 nan 8.280 nan 0.000 0.458 68 D N 1.126 121.338 120.400 -0.313 0.000 2.228 68 D HA 0.259 4.899 4.640 0.000 0.000 0.259 68 D C 1.330 177.627 176.300 -0.005 0.000 1.249 68 D CA 0.899 54.803 54.000 -0.159 0.000 0.997 68 D CB 0.672 41.384 40.800 -0.146 0.000 1.151 68 D HN 0.622 nan 8.370 nan 0.000 0.536 69 A N -0.187 122.641 122.820 0.012 0.000 1.829 69 A HA -0.001 4.319 4.320 0.000 0.000 0.216 69 A C 1.553 179.151 177.584 0.022 0.000 1.207 69 A CA 2.201 54.253 52.037 0.026 0.000 0.622 69 A CB -1.229 17.784 19.000 0.022 0.000 0.846 69 A HN 0.486 nan 8.150 nan 0.000 0.447 70 A N -1.094 121.735 122.820 0.015 0.000 3.197 70 A HA 0.476 4.796 4.320 0.000 0.000 0.263 70 A C 1.273 178.878 177.584 0.034 0.000 1.524 70 A CA 0.640 52.688 52.037 0.018 0.000 1.176 70 A CB -1.585 17.421 19.000 0.010 0.000 1.096 70 A HN 2.165 nan 8.150 nan 0.000 0.655 71 G N -0.235 108.605 108.800 0.067 0.000 2.273 71 G HA2 -0.298 3.663 3.960 0.000 0.000 0.280 71 G HA3 -0.298 3.663 3.960 0.000 0.000 0.280 71 G C 0.146 175.161 174.900 0.193 0.000 1.047 71 G CA 0.631 45.841 45.100 0.182 0.000 0.869 71 G HN 0.855 nan 8.290 nan 0.000 0.502 72 Q N -0.182 119.629 119.800 0.018 0.000 2.361 72 Q HA 0.426 4.766 4.340 0.000 0.000 0.250 72 Q C 0.724 176.531 176.000 -0.322 0.000 1.023 72 Q CA -0.376 55.368 55.803 -0.097 0.000 0.915 72 Q CB 0.357 29.038 28.738 -0.095 0.000 1.238 72 Q HN 0.561 nan 8.270 nan 0.000 0.451 73 Q N 3.675 123.213 119.800 -0.437 0.000 2.300 73 Q HA 0.244 4.584 4.340 0.000 0.000 0.280 73 Q C -1.365 174.366 176.000 -0.448 0.000 1.033 73 Q CA 0.382 55.731 55.803 -0.756 0.000 0.903 73 Q CB 0.492 28.857 28.738 -0.622 0.000 1.195 73 Q HN 0.672 nan 8.270 nan 0.000 0.386 74 L N 3.331 124.273 121.223 -0.468 0.000 2.466 74 L HA 0.469 4.809 4.340 0.000 0.000 0.258 74 L C -1.089 175.785 176.870 0.007 0.000 0.973 74 L CA -1.065 53.645 54.840 -0.217 0.000 0.826 74 L CB 2.344 44.252 42.059 -0.252 0.000 1.372 74 L HN 0.405 nan 8.230 nan 0.000 0.409 75 V N 2.408 122.361 119.914 0.064 0.000 2.614 75 V HA 0.157 4.278 4.120 0.000 0.000 0.291 75 V C -0.530 175.664 176.094 0.167 0.000 1.049 75 V CA -0.236 62.123 62.300 0.099 0.000 1.038 75 V CB 1.389 33.236 31.823 0.041 0.000 0.980 75 V HN 0.727 nan 8.190 nan 0.000 0.481 76 D N 3.158 123.619 120.400 0.100 0.000 2.344 76 D HA 0.260 4.900 4.640 0.000 0.000 0.239 76 D C 0.557 176.825 176.300 -0.053 0.000 1.064 76 D CA 0.125 54.094 54.000 -0.051 0.000 0.829 76 D CB 1.681 42.272 40.800 -0.348 0.000 1.129 76 D HN 0.562 nan 8.370 nan 0.000 0.506 77 D N 1.966 122.338 120.400 -0.047 0.000 2.351 77 D HA -0.138 4.502 4.640 0.000 0.000 0.216 77 D C 1.580 177.853 176.300 -0.045 0.000 0.968 77 D CA 1.423 55.404 54.000 -0.033 0.000 0.899 77 D CB -0.378 40.410 40.800 -0.021 0.000 0.907 77 D HN 0.518 nan 8.370 nan 0.000 0.514 78 T N -0.114 114.394 114.554 -0.078 0.000 2.684 78 T HA -0.019 4.331 4.350 0.000 0.000 0.267 78 T C 1.048 175.721 174.700 -0.045 0.000 1.036 78 T CA 1.117 63.173 62.100 -0.073 0.000 1.148 78 T CB -0.050 68.749 68.868 -0.116 0.000 0.863 78 T HN 0.460 nan 8.240 nan 0.000 0.436 79 K N 1.483 121.859 120.400 -0.040 0.000 2.118 79 K HA 0.417 4.737 4.320 0.000 0.000 0.254 79 K C -0.435 176.162 176.600 -0.004 0.000 0.961 79 K CA -0.467 55.810 56.287 -0.017 0.000 0.876 79 K CB 1.416 33.909 32.500 -0.011 0.000 1.077 79 K HN 0.012 nan 8.250 nan 0.000 0.440 80 T N 1.257 115.815 114.554 0.007 0.000 2.884 80 T HA 0.069 4.419 4.350 0.000 0.000 0.298 80 T C 0.036 174.746 174.700 0.016 0.000 0.998 80 T CA -0.470 61.637 62.100 0.011 0.000 1.124 80 T CB 0.299 69.178 68.868 0.018 0.000 0.931 80 T HN 0.484 nan 8.240 nan 0.000 0.531 81 N N 3.085 121.793 118.700 0.012 0.000 2.816 81 N HA 0.062 4.802 4.740 0.000 0.000 0.236 81 N C -0.431 175.086 175.510 0.012 0.000 1.076 81 N CA -0.442 52.617 53.050 0.015 0.000 0.902 81 N CB 0.232 38.726 38.487 0.012 0.000 1.149 81 N HN 0.546 nan 8.380 nan 0.000 0.506 82 N N 2.386 121.097 118.700 0.018 0.000 2.497 82 N HA 0.068 4.808 4.740 0.000 0.000 0.268 82 N C -0.838 174.680 175.510 0.013 0.000 1.171 82 N CA 0.100 53.158 53.050 0.013 0.000 0.948 82 N CB 0.499 39.001 38.487 0.024 0.000 1.069 82 N HN 0.545 nan 8.380 nan 0.000 0.460 83 R N 2.078 122.576 120.500 -0.002 0.000 2.472 83 R HA 0.259 4.599 4.340 0.000 0.000 0.294 83 R C -1.320 174.964 176.300 -0.027 0.000 1.243 83 R CA -0.663 55.437 56.100 -0.002 0.000 1.023 83 R CB -0.086 30.212 30.300 -0.002 0.000 1.157 83 R HN 0.250 nan 8.270 nan 0.000 0.530 84 T N 2.444 116.987 114.554 -0.017 0.000 2.743 84 T HA 0.227 4.578 4.350 0.000 0.000 0.293 84 T C 0.144 174.797 174.700 -0.078 0.000 0.945 84 T CA -0.269 61.780 62.100 -0.086 0.000 1.030 84 T CB 0.984 69.802 68.868 -0.083 0.000 0.912 84 T HN 0.626 nan 8.240 nan 0.000 0.483 85 S N 3.505 119.110 115.700 -0.160 0.000 2.449 85 S HA 0.419 4.889 4.470 0.000 0.000 0.310 85 S C -0.621 173.850 174.600 -0.215 0.000 1.096 85 S CA -1.017 57.114 58.200 -0.116 0.000 1.095 85 S CB 0.663 63.774 63.200 -0.149 0.000 1.007 85 S HN 0.669 nan 8.310 nan 0.000 0.474 86 H N 2.158 121.186 119.070 -0.070 0.000 2.489 86 H HA 0.371 4.927 4.556 0.000 0.000 0.322 86 H C 0.801 175.969 175.328 -0.267 0.000 1.091 86 H CA -0.213 55.707 56.048 -0.213 0.000 1.291 86 H CB 1.680 31.282 29.762 -0.266 0.000 1.436 86 H HN 0.921 nan 8.280 nan 0.000 0.480 87 A N 3.659 126.297 122.820 -0.304 0.000 2.142 87 A HA -0.092 4.229 4.320 0.000 0.000 0.208 87 A C 1.423 178.800 177.584 -0.345 0.000 1.344 87 A CA -0.010 51.843 52.037 -0.306 0.000 1.045 87 A CB -0.909 17.883 19.000 -0.346 0.000 0.784 87 A HN 0.828 nan 8.150 nan 0.000 0.509 88 W N -1.502 119.639 121.300 -0.266 0.000 2.354 88 W HA -0.203 4.457 4.660 0.000 0.000 0.315 88 W C 2.305 178.390 176.519 -0.724 0.000 1.206 88 W CA 1.456 58.441 57.345 -0.600 0.000 1.290 88 W CB -0.308 28.843 29.460 -0.516 0.000 1.152 88 W HN 0.744 nan 8.180 nan 0.000 0.489 89 H N 1.001 120.071 119.070 0.001 0.000 2.319 89 H HA -0.217 4.339 4.556 0.000 0.000 0.299 89 H C 2.096 177.452 175.328 0.046 0.000 1.092 89 H CA 2.555 58.719 56.048 0.195 0.000 1.302 89 H CB -0.443 29.553 29.762 0.390 0.000 1.373 89 H HN 0.024 nan 8.280 nan 0.000 0.497 90 K N -0.372 119.858 120.400 -0.283 0.000 2.103 90 K HA -0.150 4.171 4.320 0.000 0.000 0.207 90 K C 2.246 178.610 176.600 -0.394 0.000 1.048 90 K CA 1.492 57.410 56.287 -0.615 0.000 0.930 90 K CB -0.302 31.668 32.500 -0.883 0.000 0.716 90 K HN 0.349 nan 8.250 nan 0.000 0.444 91 L N 0.411 121.410 121.223 -0.373 0.000 2.093 91 L HA -0.090 4.250 4.340 0.000 0.000 0.208 91 L C 1.820 178.634 176.870 -0.094 0.000 1.085 91 L CA 1.433 56.109 54.840 -0.273 0.000 0.755 91 L CB -0.300 41.543 42.059 -0.360 0.000 0.904 91 L HN 0.110 nan 8.230 nan 0.000 0.435 92 F N -1.457 118.460 119.950 -0.056 0.000 2.206 92 F HA -0.080 4.448 4.527 0.000 0.000 0.298 92 F C 2.399 178.198 175.800 -0.003 0.000 1.090 92 F CA 0.979 58.950 58.000 -0.050 0.000 1.323 92 F CB -1.352 37.602 39.000 -0.078 0.000 1.028 92 F HN -0.140 nan 8.300 nan 0.000 0.492 93 V N 0.070 120.082 119.914 0.163 0.000 2.270 93 V HA -0.263 3.857 4.120 0.000 0.000 0.245 93 V C 2.133 178.316 176.094 0.150 0.000 1.043 93 V CA 2.065 64.449 62.300 0.140 0.000 1.014 93 V CB -0.561 31.334 31.823 0.119 0.000 0.645 93 V HN 0.158 nan 8.190 nan 0.000 0.447 94 D N -0.624 119.862 120.400 0.144 0.000 2.158 94 D HA -0.227 4.413 4.640 0.000 0.000 0.197 94 D C 2.192 178.559 176.300 0.112 0.000 0.995 94 D CA 1.463 55.538 54.000 0.124 0.000 0.846 94 D CB -0.118 40.722 40.800 0.067 0.000 0.941 94 D HN 0.520 nan 8.370 nan 0.000 0.456 95 Q N 0.114 119.983 119.800 0.115 0.000 2.137 95 Q HA -0.129 4.211 4.340 0.000 0.000 0.198 95 Q C 2.069 178.144 176.000 0.124 0.000 0.960 95 Q CA 1.037 56.907 55.803 0.112 0.000 0.847 95 Q CB 0.169 28.969 28.738 0.103 0.000 0.915 95 Q HN 0.145 nan 8.270 nan 0.000 0.448 96 K N -0.418 120.054 120.400 0.121 0.000 2.025 96 K HA -0.098 4.223 4.320 0.000 0.000 0.207 96 K C 1.886 178.584 176.600 0.163 0.000 1.049 96 K CA 1.859 58.226 56.287 0.134 0.000 0.933 96 K CB -0.180 32.386 32.500 0.111 0.000 0.714 96 K HN 0.062 nan 8.250 nan 0.000 0.438 97 T N 0.981 115.609 114.554 0.124 0.000 2.580 97 T HA -0.245 4.105 4.350 0.000 0.000 0.265 97 T C 1.842 176.611 174.700 0.115 0.000 1.063 97 T CA 1.931 64.087 62.100 0.094 0.000 1.170 97 T CB -0.484 68.425 68.868 0.069 0.000 0.863 97 T HN 0.373 nan 8.240 nan 0.000 0.418 98 Q N -0.264 119.613 119.800 0.130 0.000 2.234 98 Q HA -0.121 4.220 4.340 0.000 0.000 0.206 98 Q C 1.858 177.967 176.000 0.182 0.000 0.980 98 Q CA 1.330 57.211 55.803 0.131 0.000 0.869 98 Q CB -0.540 28.274 28.738 0.127 0.000 0.912 98 Q HN 0.677 nan 8.270 nan 0.000 0.436 99 Y N -0.335 120.012 120.300 0.079 0.000 2.184 99 Y HA -0.083 4.467 4.550 0.000 0.000 0.290 99 Y C 1.544 177.497 175.900 0.088 0.000 1.129 99 Y CA 1.601 59.757 58.100 0.092 0.000 1.144 99 Y CB -0.065 38.458 38.460 0.105 0.000 0.995 99 Y HN 0.143 nan 8.280 nan 0.000 0.513 100 L N -1.770 119.542 121.223 0.148 0.000 2.068 100 L HA -0.110 4.230 4.340 0.000 0.000 0.204 100 L C 1.815 178.777 176.870 0.153 0.000 1.076 100 L CA 1.024 55.929 54.840 0.109 0.000 0.753 100 L CB -0.356 41.776 42.059 0.121 0.000 0.910 100 L HN 0.011 nan 8.230 nan 0.000 0.439 101 V N -1.276 118.700 119.914 0.103 0.000 3.612 101 V HA 0.180 4.301 4.120 0.000 0.000 0.268 101 V C 2.246 178.347 176.094 0.012 0.000 1.365 101 V CA 0.757 63.090 62.300 0.056 0.000 1.044 101 V CB 0.342 32.180 31.823 0.025 0.000 0.820 101 V HN 0.411 nan 8.190 nan 0.000 0.444 102 G N 0.545 109.365 108.800 0.033 0.000 2.513 102 G HA2 -0.197 3.763 3.960 0.000 0.000 0.219 102 G HA3 -0.197 3.763 3.960 0.000 0.000 0.219 102 G C 0.700 175.604 174.900 0.005 0.000 1.160 102 G CA 0.741 45.857 45.100 0.027 0.000 0.767 102 G HN 0.457 nan 8.290 nan 0.000 0.571 103 E N 1.430 121.624 120.200 -0.009 0.000 2.259 103 E HA 0.290 4.640 4.350 0.000 0.000 0.281 103 E C -2.243 174.325 176.600 -0.052 0.000 1.027 103 E CA -2.274 54.109 56.400 -0.028 0.000 0.838 103 E CB 1.197 30.872 29.700 -0.042 0.000 1.066 103 E HN 0.092 nan 8.360 nan 0.000 0.401 104 P HA -0.037 nan 4.420 nan 0.000 0.266 104 P C -0.416 176.792 177.300 -0.154 0.000 1.195 104 P CA -0.108 62.957 63.100 -0.058 0.000 0.768 104 P CB 0.454 32.154 31.700 -0.000 0.000 0.838 105 V N 3.307 123.079 119.914 -0.237 0.000 2.585 105 V HA 0.105 4.225 4.120 0.000 0.000 0.296 105 V C 0.748 176.453 176.094 -0.647 0.000 1.035 105 V CA 0.432 62.410 62.300 -0.537 0.000 1.084 105 V CB 0.031 31.472 31.823 -0.637 0.000 0.953 105 V HN 0.543 nan 8.190 nan 0.000 0.483 106 T N 5.466 119.611 114.554 -0.682 0.000 2.895 106 T HA 0.720 5.070 4.350 0.000 0.000 0.283 106 T C -0.659 173.585 174.700 -0.760 0.000 1.014 106 T CA -0.066 61.714 62.100 -0.533 0.000 1.037 106 T CB 0.916 69.639 68.868 -0.242 0.000 1.006 106 T HN 0.351 nan 8.240 nan 0.000 0.468 107 F N 0.859 120.763 119.950 -0.077 0.000 2.532 107 F HA 0.615 5.142 4.527 0.000 0.000 0.321 107 F C 0.506 176.258 175.800 -0.080 0.000 1.089 107 F CA -0.867 57.072 58.000 -0.102 0.000 0.926 107 F CB 2.263 41.162 39.000 -0.168 0.000 1.168 107 F HN 0.384 nan 8.300 nan 0.000 0.459 108 T N 0.853 115.470 114.554 0.104 0.000 2.916 108 T HA 0.689 5.039 4.350 0.000 0.000 0.298 108 T C -0.845 173.873 174.700 0.031 0.000 1.031 108 T CA -0.957 61.172 62.100 0.048 0.000 0.993 108 T CB 1.770 70.653 68.868 0.024 0.000 1.045 108 T HN 0.751 nan 8.240 nan 0.000 0.454 109 S N 0.841 116.548 115.700 0.011 0.000 2.625 109 S HA 0.539 5.009 4.470 0.000 0.000 0.271 109 S C -0.663 173.940 174.600 0.005 0.000 1.161 109 S CA -0.761 57.441 58.200 0.003 0.000 0.820 109 S CB 1.650 64.837 63.200 -0.023 0.000 1.137 109 S HN 0.400 nan 8.310 nan 0.000 0.470 110 D N 0.836 121.243 120.400 0.012 0.000 2.271 110 D HA 0.146 4.786 4.640 0.000 0.000 0.206 110 D C 0.244 176.554 176.300 0.018 0.000 0.967 110 D CA 0.551 54.561 54.000 0.016 0.000 0.867 110 D CB -0.111 40.702 40.800 0.022 0.000 0.960 110 D HN 0.516 nan 8.370 nan 0.000 0.509 111 N N 1.243 119.955 118.700 0.019 0.000 2.400 111 N HA -0.024 4.717 4.740 0.000 0.000 0.267 111 N C 0.709 176.212 175.510 -0.011 0.000 1.208 111 N CA 0.137 53.205 53.050 0.029 0.000 0.951 111 N CB 0.698 39.217 38.487 0.053 0.000 1.227 111 N HN -0.222 nan 8.380 nan 0.000 0.488 112 K N 1.311 121.714 120.400 0.005 0.000 2.155 112 K HA 0.054 4.374 4.320 0.000 0.000 0.203 112 K C 1.474 178.055 176.600 -0.031 0.000 1.052 112 K CA 1.118 57.396 56.287 -0.015 0.000 0.948 112 K CB -0.052 32.445 32.500 -0.004 0.000 0.728 112 K HN 0.494 nan 8.250 nan 0.000 0.448 113 T N 1.173 115.731 114.554 0.005 0.000 2.777 113 T HA -0.116 4.234 4.350 0.000 0.000 0.266 113 T C 1.647 176.323 174.700 -0.039 0.000 1.040 113 T CA 1.129 63.247 62.100 0.029 0.000 1.141 113 T CB -0.269 68.709 68.868 0.184 0.000 0.868 113 T HN 0.111 nan 8.240 nan 0.000 0.444 114 L N 1.167 122.224 121.223 -0.278 0.000 2.012 114 L HA 0.014 4.354 4.340 0.000 0.000 0.210 114 L C 2.216 178.941 176.870 -0.241 0.000 1.073 114 L CA 1.503 55.988 54.840 -0.591 0.000 0.748 114 L CB -0.916 40.624 42.059 -0.865 0.000 0.891 114 L HN 0.134 nan 8.230 nan 0.000 0.431 115 L N -0.076 121.045 121.223 -0.169 0.000 2.043 115 L HA -0.251 4.089 4.340 0.000 0.000 0.212 115 L C 2.424 179.241 176.870 -0.089 0.000 1.075 115 L CA 1.972 56.742 54.840 -0.115 0.000 0.752 115 L CB -0.700 41.319 42.059 -0.066 0.000 0.891 115 L HN 0.443 nan 8.230 nan 0.000 0.432 116 E N -1.624 118.521 120.200 -0.091 0.000 2.038 116 E HA -0.275 4.075 4.350 0.000 0.000 0.195 116 E C 2.180 178.722 176.600 -0.096 0.000 1.000 116 E CA 1.960 58.289 56.400 -0.119 0.000 0.803 116 E CB -0.404 29.178 29.700 -0.196 0.000 0.750 116 E HN 0.576 nan 8.360 nan 0.000 0.448 117 Y N 0.287 120.571 120.300 -0.027 0.000 2.165 117 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 117 Y C 2.382 178.327 175.900 0.075 0.000 1.155 117 Y CA 0.785 58.932 58.100 0.078 0.000 1.164 117 Y CB -0.130 38.395 38.460 0.108 0.000 0.978 117 Y HN -0.070 nan 8.280 nan 0.000 0.513 118 V N 0.342 120.312 119.914 0.093 0.000 2.261 118 V HA -0.317 3.803 4.120 0.000 0.000 0.246 118 V C 2.029 177.973 176.094 -0.250 0.000 1.047 118 V CA 1.966 64.146 62.300 -0.200 0.000 1.015 118 V CB -0.625 30.911 31.823 -0.478 0.000 0.642 118 V HN 0.488 nan 8.190 nan 0.000 0.446 119 N N 0.180 118.794 118.700 -0.144 0.000 2.061 119 N HA -0.254 4.486 4.740 0.000 0.000 0.193 119 N C 1.947 177.446 175.510 -0.019 0.000 1.030 119 N CA 2.009 55.030 53.050 -0.047 0.000 0.856 119 N CB -0.318 38.166 38.487 -0.005 0.000 1.023 119 N HN 0.685 nan 8.380 nan 0.000 0.424 120 E N 1.179 121.376 120.200 -0.004 0.000 2.097 120 E HA -0.187 4.163 4.350 0.000 0.000 0.196 120 E C 1.956 178.580 176.600 0.040 0.000 1.000 120 E CA 1.128 57.548 56.400 0.034 0.000 0.804 120 E CB -0.370 29.370 29.700 0.067 0.000 0.740 120 E HN 0.351 nan 8.360 nan 0.000 0.454 121 L N -0.582 120.626 121.223 -0.025 0.000 2.162 121 L HA 0.311 4.651 4.340 0.000 0.000 0.205 121 L C 0.775 177.589 176.870 -0.094 0.000 1.086 121 L CA 1.464 56.258 54.840 -0.077 0.000 0.778 121 L CB 0.020 41.853 42.059 -0.376 0.000 0.928 121 L HN 0.123 nan 8.230 nan 0.000 0.446 122 A N -0.843 121.860 122.820 -0.195 0.000 3.030 122 A HA 0.541 4.861 4.320 0.000 0.000 0.335 122 A C -0.429 177.214 177.584 0.098 0.000 1.089 122 A CA -0.199 51.659 52.037 -0.299 0.000 0.807 122 A CB -0.064 18.274 19.000 -1.104 0.000 1.099 122 A HN 0.327 nan 8.150 nan 0.000 0.474 123 D N -0.385 120.139 120.400 0.207 0.000 2.619 123 D HA 0.104 4.744 4.640 0.000 0.000 0.300 123 D C 0.359 176.772 176.300 0.189 0.000 1.502 123 D CA 0.307 54.447 54.000 0.233 0.000 0.865 123 D CB 0.743 41.641 40.800 0.163 0.000 1.343 123 D HN 0.411 nan 8.370 nan 0.000 0.447 124 D N -0.976 119.543 120.400 0.198 0.000 2.900 124 D HA -0.017 4.623 4.640 0.000 0.000 0.175 124 D C 0.769 177.153 176.300 0.141 0.000 1.476 124 D CA 0.047 54.131 54.000 0.141 0.000 1.488 124 D CB 0.646 41.504 40.800 0.097 0.000 1.426 124 D HN -0.089 nan 8.370 nan 0.000 0.295 125 D N 0.600 121.094 120.400 0.156 0.000 2.183 125 D HA -0.091 4.549 4.640 0.000 0.000 0.203 125 D C 1.879 178.296 176.300 0.195 0.000 0.969 125 D CA 0.411 54.490 54.000 0.132 0.000 0.842 125 D CB -0.094 40.764 40.800 0.097 0.000 0.957 125 D HN 0.189 nan 8.370 nan 0.000 0.484 126 F N 2.549 122.580 119.950 0.136 0.000 2.126 126 F HA -0.204 4.323 4.527 0.000 0.000 0.299 126 F C 1.662 177.508 175.800 0.076 0.000 1.096 126 F CA 1.414 59.488 58.000 0.123 0.000 1.255 126 F CB -0.110 38.933 39.000 0.072 0.000 0.997 126 F HN -0.213 nan 8.300 nan 0.000 0.479 127 D N 0.719 121.122 120.400 0.006 0.000 2.087 127 D HA -0.216 4.424 4.640 0.000 0.000 0.192 127 D C 1.834 178.063 176.300 -0.119 0.000 0.993 127 D CA 1.873 55.808 54.000 -0.108 0.000 0.828 127 D CB -0.867 39.951 40.800 0.030 0.000 0.968 127 D HN 0.391 nan 8.370 nan 0.000 0.448 128 D N 0.266 120.645 120.400 -0.034 0.000 2.263 128 D HA -0.106 4.534 4.640 0.000 0.000 0.208 128 D C 2.007 178.288 176.300 -0.031 0.000 0.971 128 D CA 0.374 54.360 54.000 -0.022 0.000 0.867 128 D CB 0.095 40.899 40.800 0.006 0.000 0.929 128 D HN 0.263 nan 8.370 nan 0.000 0.492 129 I N 0.388 120.933 120.570 -0.041 0.000 2.585 129 I HA -0.084 4.086 4.170 0.000 0.000 0.254 129 I C 2.277 178.400 176.117 0.009 0.000 1.129 129 I CA 0.249 61.550 61.300 0.002 0.000 1.455 129 I CB -0.734 37.286 38.000 0.032 0.000 1.111 129 I HN -0.000 nan 8.210 nan 0.000 0.433 130 L N 1.522 122.649 121.223 -0.161 0.000 2.083 130 L HA -0.139 4.201 4.340 0.000 0.000 0.209 130 L C 2.144 178.900 176.870 -0.191 0.000 1.083 130 L CA 1.757 56.450 54.840 -0.245 0.000 0.752 130 L CB -0.945 40.810 42.059 -0.507 0.000 0.899 130 L HN 0.215 nan 8.230 nan 0.000 0.433 131 N N -0.186 118.437 118.700 -0.129 0.000 2.069 131 N HA -0.194 4.546 4.740 0.000 0.000 0.191 131 N C 1.537 177.003 175.510 -0.073 0.000 1.031 131 N CA 1.574 54.578 53.050 -0.077 0.000 0.852 131 N CB -0.049 38.413 38.487 -0.042 0.000 1.018 131 N HN 0.450 nan 8.380 nan 0.000 0.423 132 E N 0.072 120.238 120.200 -0.057 0.000 2.409 132 E HA -0.043 4.307 4.350 0.000 0.000 0.198 132 E C 1.505 178.058 176.600 -0.077 0.000 1.024 132 E CA 0.604 56.972 56.400 -0.053 0.000 0.861 132 E CB -0.094 29.596 29.700 -0.016 0.000 0.788 132 E HN 0.421 nan 8.360 nan 0.000 0.521 133 T N 0.361 114.841 114.554 -0.123 0.000 2.852 133 T HA -0.031 4.320 4.350 0.000 0.000 0.256 133 T C 2.208 176.764 174.700 -0.240 0.000 1.038 133 T CA 0.709 62.668 62.100 -0.235 0.000 1.141 133 T CB -0.120 68.422 68.868 -0.543 0.000 0.869 133 T HN -0.037 nan 8.240 nan 0.000 0.439 134 V N 2.485 122.271 119.914 -0.214 0.000 2.287 134 V HA -0.210 3.910 4.120 0.000 0.000 0.248 134 V C 2.577 178.623 176.094 -0.080 0.000 1.053 134 V CA 1.842 64.063 62.300 -0.132 0.000 1.027 134 V CB -0.672 31.105 31.823 -0.076 0.000 0.646 134 V HN 0.474 nan 8.190 nan 0.000 0.447 135 K N 0.453 120.804 120.400 -0.082 0.000 2.044 135 K HA -0.270 4.050 4.320 0.000 0.000 0.210 135 K C 1.948 178.462 176.600 -0.142 0.000 1.049 135 K CA 2.315 58.539 56.287 -0.105 0.000 0.927 135 K CB -0.399 32.015 32.500 -0.145 0.000 0.713 135 K HN 0.571 nan 8.250 nan 0.000 0.443 136 N N 0.654 119.273 118.700 -0.136 0.000 2.188 136 N HA -0.137 4.603 4.740 0.000 0.000 0.184 136 N C 2.038 177.502 175.510 -0.076 0.000 1.018 136 N CA 1.585 54.567 53.050 -0.112 0.000 0.858 136 N CB -0.113 38.324 38.487 -0.085 0.000 0.989 136 N HN 0.455 nan 8.380 nan 0.000 0.426 137 M N -0.160 119.390 119.600 -0.083 0.000 2.394 137 M HA 0.069 4.549 4.480 0.000 0.000 0.264 137 M C 1.467 177.755 176.300 -0.020 0.000 1.073 137 M CA 1.310 56.572 55.300 -0.064 0.000 1.111 137 M CB 0.133 32.688 32.600 -0.076 0.000 1.401 137 M HN -0.154 nan 8.290 nan 0.000 0.448 138 S N 1.275 116.976 115.700 0.003 0.000 2.406 138 S HA 0.031 4.501 4.470 0.000 0.000 0.224 138 S C 1.413 176.086 174.600 0.121 0.000 1.030 138 S CA 1.344 59.588 58.200 0.073 0.000 0.958 138 S CB -0.464 62.793 63.200 0.095 0.000 0.811 138 S HN 0.664 nan 8.310 nan 0.000 0.489 139 N N 0.939 119.691 118.700 0.087 0.000 2.216 139 N HA 0.015 4.755 4.740 0.000 0.000 0.183 139 N C 1.664 177.203 175.510 0.047 0.000 1.017 139 N CA 0.810 53.943 53.050 0.139 0.000 0.861 139 N CB 0.077 38.602 38.487 0.064 0.000 0.986 139 N HN 0.307 nan 8.380 nan 0.000 0.428 140 K N -0.981 119.421 120.400 0.004 0.000 2.276 140 K HA 0.210 4.530 4.320 0.000 0.000 0.198 140 K C 1.062 177.642 176.600 -0.034 0.000 1.052 140 K CA 0.709 56.988 56.287 -0.014 0.000 0.984 140 K CB 0.797 33.290 32.500 -0.011 0.000 0.836 140 K HN 0.224 nan 8.250 nan 0.000 0.490 141 G N 1.635 110.414 108.800 -0.035 0.000 2.218 141 G HA2 -0.219 3.742 3.960 0.000 0.000 0.216 141 G HA3 -0.219 3.742 3.960 0.000 0.000 0.216 141 G C 0.011 174.873 174.900 -0.064 0.000 0.994 141 G CA -0.008 45.066 45.100 -0.043 0.000 0.637 141 G HN 0.283 nan 8.290 nan 0.000 0.505 142 I N -0.208 120.304 120.570 -0.098 0.000 2.771 142 I HA 0.590 4.761 4.170 0.000 0.000 0.291 142 I C -2.164 173.815 176.117 -0.230 0.000 1.527 142 I CA -0.810 60.370 61.300 -0.201 0.000 1.024 142 I CB 2.084 39.908 38.000 -0.292 0.000 1.388 142 I HN 0.053 nan 8.210 nan 0.000 0.447 143 E N 5.255 125.300 120.200 -0.258 0.000 2.263 143 E HA 0.464 4.815 4.350 0.000 0.000 0.268 143 E C -2.147 174.363 176.600 -0.149 0.000 0.884 143 E CA -0.315 55.993 56.400 -0.153 0.000 0.766 143 E CB 1.234 30.887 29.700 -0.079 0.000 1.196 143 E HN 0.398 nan 8.360 nan 0.000 0.416 144 Y N 3.071 123.469 120.300 0.163 0.000 2.334 144 Y HA 0.600 5.151 4.550 0.000 0.000 0.328 144 Y C -0.249 175.882 175.900 0.386 0.000 1.130 144 Y CA -0.664 57.557 58.100 0.203 0.000 1.163 144 Y CB 1.003 39.582 38.460 0.198 0.000 1.207 144 Y HN 0.519 nan 8.280 nan 0.000 0.471 145 W N 3.265 124.822 121.300 0.428 0.000 2.936 145 W HA 0.460 5.120 4.660 0.000 0.000 0.338 145 W C -1.895 174.750 176.519 0.210 0.000 1.121 145 W CA -1.764 55.796 57.345 0.357 0.000 1.209 145 W CB 0.328 29.991 29.460 0.337 0.000 1.420 145 W HN 0.571 nan 8.180 nan 0.000 0.516 146 H N 4.542 123.752 119.070 0.233 0.000 2.481 146 H HA 0.472 5.029 4.556 0.000 0.000 0.333 146 H C -2.515 172.815 175.328 0.004 0.000 1.066 146 H CA -2.249 53.718 56.048 -0.136 0.000 1.209 146 H CB 2.485 31.721 29.762 -0.878 0.000 1.445 146 H HN 0.203 nan 8.280 nan 0.000 0.488 147 P HA 0.235 nan 4.420 nan 0.000 0.294 147 P C -1.312 175.764 177.300 -0.372 0.000 1.294 147 P CA -0.334 62.535 63.100 -0.386 0.000 0.827 147 P CB 0.724 32.306 31.700 -0.198 0.000 0.992 148 F N 0.659 120.385 119.950 -0.374 0.000 2.665 148 F HA 0.489 5.016 4.527 0.000 0.000 0.308 148 F C -1.560 174.242 175.800 0.002 0.000 1.112 148 F CA -1.620 56.406 58.000 0.043 0.000 0.972 148 F CB 1.031 40.094 39.000 0.106 0.000 1.295 148 F HN 0.173 nan 8.300 nan 0.000 0.440 149 V N 2.701 122.644 119.914 0.049 0.000 2.488 149 V HA 0.484 4.604 4.120 0.000 0.000 0.277 149 V C 0.263 176.235 176.094 -0.203 0.000 1.046 149 V CA 0.983 63.240 62.300 -0.072 0.000 0.986 149 V CB 0.341 32.262 31.823 0.163 0.000 0.989 149 V HN 1.155 nan 8.190 nan 0.000 0.475 150 D N 3.803 124.015 120.400 -0.313 0.000 2.362 150 D HA 0.380 5.020 4.640 0.000 0.000 0.238 150 D C 1.241 177.514 176.300 -0.045 0.000 1.212 150 D CA 0.433 54.292 54.000 -0.234 0.000 0.902 150 D CB 0.363 41.041 40.800 -0.204 0.000 1.180 150 D HN 1.151 nan 8.370 nan 0.000 0.445 151 E N -1.210 118.991 120.200 0.002 0.000 2.153 151 E HA 0.091 4.441 4.350 0.000 0.000 0.194 151 E C 2.111 178.726 176.600 0.025 0.000 0.988 151 E CA 1.960 58.380 56.400 0.033 0.000 0.811 151 E CB -1.153 28.575 29.700 0.045 0.000 0.746 151 E HN 0.958 nan 8.360 nan 0.000 0.466 152 E N -0.623 119.586 120.200 0.015 0.000 2.502 152 E HA 0.374 4.725 4.350 0.000 0.000 0.194 152 E C 1.856 178.481 176.600 0.041 0.000 1.062 152 E CA 1.030 57.445 56.400 0.025 0.000 0.867 152 E CB -0.934 28.779 29.700 0.021 0.000 0.888 152 E HN 1.522 nan 8.360 nan 0.000 0.510 153 G N -0.099 108.729 108.800 0.046 0.000 2.176 153 G HA2 -0.216 3.744 3.960 0.000 0.000 0.253 153 G HA3 -0.216 3.744 3.960 0.000 0.000 0.253 153 G C 0.288 175.294 174.900 0.177 0.000 0.979 153 G CA 0.355 45.509 45.100 0.091 0.000 0.641 153 G HN 0.437 nan 8.290 nan 0.000 0.530 154 E N -0.767 119.504 120.200 0.118 0.000 2.280 154 E HA 0.564 4.914 4.350 0.000 0.000 0.264 154 E C -0.201 176.385 176.600 -0.023 0.000 1.064 154 E CA -0.956 55.535 56.400 0.152 0.000 0.900 154 E CB 0.904 30.661 29.700 0.094 0.000 1.123 154 E HN 0.134 nan 8.360 nan 0.000 0.418 155 F N 1.624 121.352 119.950 -0.371 0.000 2.443 155 F HA 0.172 4.699 4.527 0.000 0.000 0.353 155 F C 0.153 175.794 175.800 -0.266 0.000 1.101 155 F CA 0.347 58.002 58.000 -0.575 0.000 1.226 155 F CB 0.585 39.069 39.000 -0.860 0.000 1.140 155 F HN 0.153 nan 8.300 nan 0.000 0.557 156 D N 3.777 123.576 120.400 -1.003 0.000 2.602 156 D HA 0.352 4.992 4.640 0.000 0.000 0.236 156 D C -1.759 174.161 176.300 -0.633 0.000 1.209 156 D CA -0.221 53.333 54.000 -0.744 0.000 0.831 156 D CB 1.722 42.022 40.800 -0.833 0.000 1.478 156 D HN 0.418 nan 8.370 nan 0.000 0.438 157 Y N -0.958 119.175 120.300 -0.278 0.000 2.470 157 Y HA 0.742 5.292 4.550 0.000 0.000 0.341 157 Y C -1.515 174.391 175.900 0.010 0.000 1.021 157 Y CA -1.055 56.965 58.100 -0.133 0.000 1.025 157 Y CB 1.302 39.591 38.460 -0.285 0.000 1.266 157 Y HN 0.054 nan 8.280 nan 0.000 0.448 158 V N 4.821 124.818 119.914 0.139 0.000 2.760 158 V HA 0.337 4.457 4.120 0.000 0.000 0.309 158 V C -0.133 176.129 176.094 0.281 0.000 1.077 158 V CA -1.079 61.294 62.300 0.122 0.000 0.910 158 V CB 2.383 34.277 31.823 0.117 0.000 1.008 158 V HN 0.946 nan 8.190 nan 0.000 0.424 159 I N 3.365 124.104 120.570 0.283 0.000 2.710 159 I HA 0.113 4.283 4.170 0.000 0.000 0.286 159 I C -0.932 175.465 176.117 0.468 0.000 1.181 159 I CA 0.525 62.086 61.300 0.435 0.000 1.430 159 I CB 0.251 38.436 38.000 0.308 0.000 1.367 159 I HN 0.579 nan 8.210 nan 0.000 0.577 160 F N 9.114 129.231 119.950 0.277 0.000 2.453 160 F HA 0.433 4.960 4.527 0.000 0.000 0.358 160 F C -2.072 173.846 175.800 0.195 0.000 1.129 160 F CA -2.673 55.442 58.000 0.192 0.000 1.200 160 F CB 0.443 39.565 39.000 0.204 0.000 1.431 160 F HN 0.299 nan 8.300 nan 0.000 0.503 161 P HA -0.109 nan 4.420 nan 0.000 0.255 161 P C 0.407 177.802 177.300 0.158 0.000 1.151 161 P CA 0.610 63.767 63.100 0.095 0.000 0.767 161 P CB 0.653 32.350 31.700 -0.005 0.000 0.736 162 A N 4.754 127.711 122.820 0.227 0.000 2.121 162 A HA -0.181 4.139 4.320 0.000 0.000 0.218 162 A C 1.506 179.239 177.584 0.249 0.000 1.154 162 A CA 1.345 53.590 52.037 0.346 0.000 0.679 162 A CB -0.636 18.501 19.000 0.228 0.000 0.795 162 A HN 0.567 nan 8.150 nan 0.000 0.458 163 E N 0.172 120.471 120.200 0.164 0.000 2.502 163 E HA 0.021 4.371 4.350 0.000 0.000 0.194 163 E C 1.103 177.801 176.600 0.162 0.000 1.062 163 E CA 0.947 57.456 56.400 0.181 0.000 0.867 163 E CB -0.125 29.642 29.700 0.112 0.000 0.888 163 E HN 0.733 nan 8.360 nan 0.000 0.510 164 E N -0.199 120.036 120.200 0.059 0.000 2.447 164 E HA 0.130 4.480 4.350 0.000 0.000 0.204 164 E C 0.059 176.586 176.600 -0.122 0.000 0.977 164 E CA -0.056 56.312 56.400 -0.054 0.000 0.950 164 E CB 0.336 29.973 29.700 -0.104 0.000 0.975 164 E HN 0.167 nan 8.360 nan 0.000 0.496 165 M N 0.889 120.472 119.600 -0.029 0.000 2.288 165 M HA 0.388 4.868 4.480 0.000 0.000 0.334 165 M C -0.180 176.046 176.300 -0.124 0.000 1.150 165 M CA -0.223 55.044 55.300 -0.056 0.000 1.118 165 M CB 0.755 33.346 32.600 -0.015 0.000 1.501 165 M HN -0.098 nan 8.290 nan 0.000 0.462 166 I N 1.379 121.868 120.570 -0.135 0.000 2.534 166 I HA 0.528 4.698 4.170 0.000 0.000 0.288 166 I C -0.993 175.087 176.117 -0.062 0.000 1.077 166 I CA -0.669 60.583 61.300 -0.081 0.000 1.051 166 I CB 2.318 40.246 38.000 -0.119 0.000 1.234 166 I HN 0.243 nan 8.210 nan 0.000 0.425 167 V N 6.746 126.650 119.914 -0.017 0.000 2.638 167 V HA 0.582 4.702 4.120 0.000 0.000 0.306 167 V C -0.748 175.354 176.094 0.014 0.000 1.052 167 V CA -0.617 61.664 62.300 -0.030 0.000 0.885 167 V CB 2.627 34.406 31.823 -0.074 0.000 0.999 167 V HN 0.426 nan 8.190 nan 0.000 0.424 168 V N 4.789 124.708 119.914 0.009 0.000 2.686 168 V HA 0.898 5.019 4.120 0.000 0.000 0.306 168 V C -0.355 175.749 176.094 0.018 0.000 1.065 168 V CA -0.252 62.060 62.300 0.020 0.000 0.894 168 V CB 1.714 33.549 31.823 0.021 0.000 1.004 168 V HN 1.000 nan 8.190 nan 0.000 0.424 240 G N 0.485 109.402 108.800 0.194 0.000 2.527 240 G HA2 -0.121 3.840 3.960 0.000 0.000 0.218 240 G HA3 -0.121 3.840 3.960 0.000 0.000 0.218 240 G C 0.348 175.347 174.900 0.164 0.000 1.177 240 G CA 0.951 46.145 45.100 0.157 0.000 0.695 240 G HN 0.477 nan 8.290 nan 0.000 0.517 241 R N 0.271 120.888 120.500 0.195 0.000 2.596 241 R HA 1.006 5.347 4.340 0.000 0.000 0.267 241 R C 0.953 177.388 176.300 0.225 0.000 1.026 241 R CA 0.620 56.828 56.100 0.179 0.000 1.087 241 R CB -0.194 30.214 30.300 0.181 0.000 1.132 241 R HN 2.041 nan 8.270 nan 0.000 0.531 242 V N 1.409 121.440 119.914 0.196 0.000 2.788 242 V HA 0.287 4.407 4.120 0.000 0.000 0.307 242 V C -1.158 175.117 176.094 0.302 0.000 1.069 242 V CA -0.615 61.803 62.300 0.198 0.000 1.173 242 V CB 0.274 32.167 31.823 0.117 0.000 0.925 242 V HN 0.869 nan 8.190 nan 0.000 0.492 243 P HA 0.255 nan 4.420 nan 0.000 0.255 243 P C -0.325 177.112 177.300 0.227 0.000 1.427 243 P CA 0.376 63.699 63.100 0.372 0.000 0.863 243 P CB -0.470 31.490 31.700 0.433 0.000 1.444 244 I N -3.483 117.145 120.570 0.096 0.000 2.785 244 I HA 0.567 4.737 4.170 0.000 0.000 0.302 244 I C -0.730 175.347 176.117 -0.067 0.000 1.069 244 I CA -1.909 59.392 61.300 0.001 0.000 1.045 244 I CB 2.329 40.309 38.000 -0.032 0.000 1.236 244 I HN -0.376 nan 8.210 nan 0.000 0.429 245 I N 5.069 125.638 120.570 -0.001 0.000 2.359 245 I HA 0.410 4.580 4.170 0.000 0.000 0.284 245 I C -2.380 173.682 176.117 -0.092 0.000 1.018 245 I CA -1.936 59.292 61.300 -0.120 0.000 1.173 245 I CB 1.559 39.485 38.000 -0.124 0.000 1.326 245 I HN 0.369 nan 8.210 nan 0.000 0.462 246 P HA 0.181 nan 4.420 nan 0.000 0.282 246 P C -0.956 176.012 177.300 -0.553 0.000 1.262 246 P CA -0.058 62.933 63.100 -0.182 0.000 0.773 246 P CB 0.406 32.096 31.700 -0.018 0.000 0.879 247 F N 2.822 122.565 119.950 -0.343 0.000 2.293 247 F HA 0.324 4.851 4.527 0.000 0.000 0.370 247 F C 1.226 176.866 175.800 -0.266 0.000 1.090 247 F CA -0.582 57.228 58.000 -0.316 0.000 1.133 247 F CB 1.126 39.875 39.000 -0.418 0.000 1.360 247 F HN -0.013 nan 8.300 nan 0.000 0.489 248 K N 1.830 122.180 120.400 -0.085 0.000 2.339 248 K HA 0.048 4.368 4.320 0.000 0.000 0.286 248 K C 0.894 177.478 176.600 -0.027 0.000 1.050 248 K CA -0.223 56.019 56.287 -0.076 0.000 0.956 248 K CB 0.890 33.350 32.500 -0.067 0.000 0.990 248 K HN 0.428 nan 8.250 nan 0.000 0.475 249 N N 2.626 121.311 118.700 -0.025 0.000 2.142 249 N HA -0.108 4.632 4.740 0.000 0.000 0.186 249 N C -0.141 175.384 175.510 0.026 0.000 1.023 249 N CA 1.412 54.467 53.050 0.008 0.000 0.852 249 N CB 0.341 38.838 38.487 0.017 0.000 0.998 249 N HN 0.560 nan 8.380 nan 0.000 0.424 250 N N -1.204 117.511 118.700 0.025 0.000 3.343 250 N HA 0.052 4.792 4.740 0.000 0.000 0.330 250 N C 0.370 175.889 175.510 0.015 0.000 1.560 250 N CA -0.439 52.633 53.050 0.036 0.000 0.752 250 N CB 0.213 38.756 38.487 0.093 0.000 1.863 250 N HN -0.133 nan 8.380 nan 0.000 0.636 251 E N 0.811 121.022 120.200 0.019 0.000 2.112 251 E HA -0.048 4.302 4.350 0.000 0.000 0.190 251 E C 0.566 177.176 176.600 0.017 0.000 0.979 251 E CA 1.491 57.897 56.400 0.011 0.000 0.814 251 E CB 0.036 29.741 29.700 0.008 0.000 0.762 251 E HN 0.504 nan 8.360 nan 0.000 0.460 252 E N -0.202 120.019 120.200 0.035 0.000 2.481 252 E HA 0.111 4.461 4.350 0.000 0.000 0.195 252 E C 0.339 176.946 176.600 0.011 0.000 1.047 252 E CA 0.362 56.780 56.400 0.029 0.000 0.867 252 E CB -0.122 29.610 29.700 0.052 0.000 0.858 252 E HN 0.199 nan 8.360 nan 0.000 0.513 253 M N -0.652 118.954 119.600 0.010 0.000 2.682 253 M HA -0.211 4.269 4.480 0.000 0.000 0.196 253 M C -0.222 176.058 176.300 -0.033 0.000 0.542 253 M CA 0.217 55.508 55.300 -0.014 0.000 0.593 253 M CB -2.128 30.461 32.600 -0.019 0.000 2.183 253 M HN 0.048 nan 8.290 nan 0.000 0.663 254 V N -2.282 117.608 119.914 -0.040 0.000 2.904 254 V HA 0.645 4.765 4.120 0.000 0.000 0.305 254 V C 0.946 176.974 176.094 -0.109 0.000 1.067 254 V CA -0.385 61.844 62.300 -0.119 0.000 1.044 254 V CB 1.756 33.439 31.823 -0.234 0.000 1.050 254 V HN 0.347 nan 8.190 nan 0.000 0.475 255 S N 0.510 116.108 115.700 -0.169 0.000 2.593 255 S HA 0.103 4.573 4.470 0.000 0.000 0.269 255 S C 0.819 175.322 174.600 -0.161 0.000 1.334 255 S CA 0.304 58.432 58.200 -0.119 0.000 1.015 255 S CB 0.601 63.709 63.200 -0.152 0.000 0.912 255 S HN 0.918 nan 8.310 nan 0.000 0.541 256 D N 1.326 121.745 120.400 0.032 0.000 2.178 256 D HA -0.091 4.549 4.640 0.000 0.000 0.201 256 D C 1.630 177.769 176.300 -0.267 0.000 0.980 256 D CA 0.818 54.906 54.000 0.147 0.000 0.842 256 D CB -0.167 40.851 40.800 0.363 0.000 0.948 256 D HN 0.426 nan 8.370 nan 0.000 0.472 257 L N 0.736 121.667 121.223 -0.486 0.000 2.349 257 L HA -0.169 4.171 4.340 0.000 0.000 0.220 257 L C 1.778 178.072 176.870 -0.960 0.000 1.130 257 L CA 1.456 55.702 54.840 -0.991 0.000 0.791 257 L CB -0.256 41.224 42.059 -0.966 0.000 0.918 257 L HN -0.172 nan 8.230 nan 0.000 0.444 258 K N -0.370 119.503 120.400 -0.879 0.000 2.209 258 K HA -0.132 4.188 4.320 0.000 0.000 0.204 258 K C 1.366 177.476 176.600 -0.818 0.000 1.048 258 K CA 1.811 57.559 56.287 -0.899 0.000 0.940 258 K CB -0.404 31.449 32.500 -1.078 0.000 0.729 258 K HN 0.460 nan 8.250 nan 0.000 0.451 259 F N -0.858 118.883 119.950 -0.349 0.000 2.727 259 F HA 0.163 4.690 4.527 0.000 0.000 0.302 259 F C 0.365 176.124 175.800 -0.068 0.000 1.097 259 F CA -0.445 57.454 58.000 -0.168 0.000 1.330 259 F CB 0.205 39.162 39.000 -0.071 0.000 1.084 259 F HN 0.068 nan 8.300 nan 0.000 0.578 260 Y N -2.299 118.023 120.300 0.037 0.000 2.830 260 Y HA 0.409 4.959 4.550 0.000 0.000 0.255 260 Y C 1.255 177.136 175.900 -0.032 0.000 1.130 260 Y CA -1.329 56.776 58.100 0.009 0.000 1.217 260 Y CB -1.167 37.307 38.460 0.022 0.000 1.296 260 Y HN -0.132 nan 8.280 nan 0.000 0.571 261 K N 1.236 121.530 120.400 -0.176 0.000 2.148 261 K HA -0.153 4.167 4.320 0.000 0.000 0.204 261 K C 0.668 177.262 176.600 -0.011 0.000 1.050 261 K CA 1.828 58.004 56.287 -0.186 0.000 0.942 261 K CB -0.015 32.252 32.500 -0.388 0.000 0.724 261 K HN 0.349 nan 8.250 nan 0.000 0.446 262 D N 1.019 121.421 120.400 0.003 0.000 2.117 262 D HA -0.153 4.488 4.640 0.000 0.000 0.197 262 D C 1.995 178.350 176.300 0.091 0.000 0.987 262 D CA 0.928 54.953 54.000 0.042 0.000 0.829 262 D CB -0.030 40.786 40.800 0.028 0.000 0.961 262 D HN 0.220 nan 8.370 nan 0.000 0.460 263 L N 0.442 121.731 121.223 0.110 0.000 1.988 263 L HA -0.119 4.222 4.340 0.000 0.000 0.207 263 L C 2.650 179.620 176.870 0.166 0.000 1.071 263 L CA 0.769 55.677 54.840 0.113 0.000 0.744 263 L CB -0.490 41.611 42.059 0.070 0.000 0.893 263 L HN -0.010 nan 8.230 nan 0.000 0.433 264 I N 0.154 120.847 120.570 0.206 0.000 2.236 264 I HA -0.362 3.809 4.170 0.000 0.000 0.249 264 I C 2.159 178.478 176.117 0.337 0.000 1.102 264 I CA 1.331 62.812 61.300 0.301 0.000 1.365 264 I CB -0.488 37.770 38.000 0.429 0.000 1.051 264 I HN 0.346 nan 8.210 nan 0.000 0.420 265 D N 0.699 121.266 120.400 0.279 0.000 2.097 265 D HA -0.144 4.496 4.640 0.000 0.000 0.195 265 D C 1.933 178.353 176.300 0.200 0.000 0.989 265 D CA 1.159 55.305 54.000 0.243 0.000 0.827 265 D CB -0.448 40.461 40.800 0.183 0.000 0.966 265 D HN 0.295 nan 8.370 nan 0.000 0.456 266 N N 0.080 118.882 118.700 0.171 0.000 2.069 266 N HA -0.184 4.557 4.740 0.000 0.000 0.191 266 N C 1.756 177.357 175.510 0.151 0.000 1.031 266 N CA 0.640 53.770 53.050 0.133 0.000 0.852 266 N CB -0.772 37.777 38.487 0.103 0.000 1.018 266 N HN 0.296 nan 8.380 nan 0.000 0.423 267 Y N 1.777 122.117 120.300 0.067 0.000 2.081 267 Y HA -0.271 4.279 4.550 0.000 0.000 0.280 267 Y C 1.761 177.705 175.900 0.074 0.000 1.163 267 Y CA 1.905 60.028 58.100 0.040 0.000 1.135 267 Y CB -0.210 38.269 38.460 0.033 0.000 0.970 267 Y HN 0.064 nan 8.280 nan 0.000 0.498 268 D N -1.018 119.610 120.400 0.380 0.000 2.144 268 D HA -0.163 4.477 4.640 0.000 0.000 0.199 268 D C 2.359 178.779 176.300 0.199 0.000 0.984 268 D CA 1.631 55.848 54.000 0.362 0.000 0.834 268 D CB -0.411 40.571 40.800 0.303 0.000 0.955 268 D HN 0.266 nan 8.370 nan 0.000 0.465 269 S N 0.071 115.858 115.700 0.146 0.000 2.356 269 S HA -0.074 4.396 4.470 0.000 0.000 0.223 269 S C 2.163 176.800 174.600 0.063 0.000 1.032 269 S CA 0.517 58.773 58.200 0.093 0.000 1.005 269 S CB -0.132 63.116 63.200 0.079 0.000 0.867 269 S HN 0.248 nan 8.310 nan 0.000 0.449 270 I N 1.465 122.055 120.570 0.032 0.000 2.142 270 I HA -0.189 3.981 4.170 0.000 0.000 0.240 270 I C 2.518 178.640 176.117 0.007 0.000 1.078 270 I CA 1.301 62.597 61.300 -0.008 0.000 1.343 270 I CB -0.909 37.047 38.000 -0.074 0.000 1.046 270 I HN 0.295 nan 8.210 nan 0.000 0.405 271 T N -0.026 114.535 114.554 0.011 0.000 2.720 271 T HA -0.167 4.183 4.350 0.000 0.000 0.268 271 T C 2.013 176.770 174.700 0.095 0.000 1.037 271 T CA 1.837 63.977 62.100 0.067 0.000 1.144 271 T CB -0.286 68.703 68.868 0.202 0.000 0.864 271 T HN 0.273 nan 8.240 nan 0.000 0.444 272 S N 1.171 116.929 115.700 0.096 0.000 2.406 272 S HA -0.011 4.459 4.470 0.000 0.000 0.228 272 S C 2.479 177.120 174.600 0.068 0.000 1.020 272 S CA 0.624 58.870 58.200 0.077 0.000 0.965 272 S CB -0.271 62.971 63.200 0.069 0.000 0.798 272 S HN 0.417 nan 8.310 nan 0.000 0.488 273 S N 1.442 117.178 115.700 0.059 0.000 2.368 273 S HA -0.084 4.386 4.470 0.000 0.000 0.224 273 S C 2.116 176.748 174.600 0.053 0.000 1.029 273 S CA 1.412 59.640 58.200 0.047 0.000 0.988 273 S CB -0.558 62.661 63.200 0.032 0.000 0.838 273 S HN 0.568 nan 8.310 nan 0.000 0.462 274 T N 2.342 116.936 114.554 0.067 0.000 2.788 274 T HA 0.016 4.366 4.350 0.000 0.000 0.268 274 T C 1.793 176.620 174.700 0.213 0.000 1.044 274 T CA 0.945 63.105 62.100 0.099 0.000 1.139 274 T CB -0.207 68.733 68.868 0.120 0.000 0.867 274 T HN 0.219 nan 8.240 nan 0.000 0.454 275 M N 1.261 120.977 119.600 0.193 0.000 2.229 275 M HA -0.059 4.421 4.480 0.000 0.000 0.264 275 M C 1.554 177.958 176.300 0.173 0.000 1.063 275 M CA 1.231 56.652 55.300 0.203 0.000 1.114 275 M CB -0.927 31.730 32.600 0.095 0.000 1.387 275 M HN 0.147 nan 8.290 nan 0.000 0.420 276 D N -0.184 120.284 120.400 0.114 0.000 2.149 276 D HA -0.056 4.585 4.640 0.000 0.000 0.201 276 D C 2.072 178.423 176.300 0.086 0.000 0.972 276 D CA 1.067 55.118 54.000 0.085 0.000 0.835 276 D CB -0.064 40.770 40.800 0.056 0.000 0.966 276 D HN 0.187 nan 8.370 nan 0.000 0.476 277 S N -0.129 115.608 115.700 0.061 0.000 2.368 277 S HA -0.108 4.362 4.470 0.000 0.000 0.225 277 S C 1.784 176.374 174.600 -0.017 0.000 1.030 277 S CA 0.573 58.768 58.200 -0.009 0.000 0.999 277 S CB -0.368 62.768 63.200 -0.107 0.000 0.844 277 S HN 0.238 nan 8.310 nan 0.000 0.459 278 F N 1.223 121.183 119.950 0.017 0.000 2.216 278 F HA -0.072 4.455 4.527 0.000 0.000 0.300 278 F C 2.810 178.659 175.800 0.083 0.000 1.085 278 F CA 0.955 58.968 58.000 0.023 0.000 1.326 278 F CB -0.226 38.768 39.000 -0.010 0.000 1.027 278 F HN 0.161 nan 8.300 nan 0.000 0.497 279 S N -0.417 115.427 115.700 0.240 0.000 2.377 279 S HA -0.141 4.329 4.470 0.000 0.000 0.223 279 S C 1.706 176.380 174.600 0.124 0.000 1.030 279 S CA 1.277 59.571 58.200 0.156 0.000 0.970 279 S CB -0.237 63.025 63.200 0.103 0.000 0.830 279 S HN 0.265 nan 8.310 nan 0.000 0.473 280 D N 0.541 121.007 120.400 0.108 0.000 2.183 280 D HA -0.043 4.598 4.640 0.000 0.000 0.203 280 D C 1.520 177.868 176.300 0.080 0.000 0.969 280 D CA 0.524 54.565 54.000 0.069 0.000 0.842 280 D CB -0.481 40.347 40.800 0.047 0.000 0.957 280 D HN 0.414 nan 8.370 nan 0.000 0.484 281 F N 2.186 122.117 119.950 -0.031 0.000 2.147 281 F HA -0.268 4.260 4.527 0.000 0.000 0.301 281 F C 2.184 177.966 175.800 -0.031 0.000 1.084 281 F CA 1.430 59.401 58.000 -0.048 0.000 1.268 281 F CB 0.011 38.971 39.000 -0.067 0.000 1.009 281 F HN -0.139 nan 8.300 nan 0.000 0.486 282 Q N -0.115 119.700 119.800 0.025 0.000 2.084 282 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 282 Q C 0.759 176.680 176.000 -0.131 0.000 0.978 282 Q CA 1.008 56.778 55.803 -0.055 0.000 0.844 282 Q CB -0.674 28.086 28.738 0.036 0.000 0.898 282 Q HN 0.439 nan 8.270 nan 0.000 0.426 283 Q N 1.112 120.854 119.800 -0.096 0.000 2.369 283 Q HA 0.223 4.563 4.340 0.000 0.000 0.247 283 Q C -0.390 175.509 176.000 -0.169 0.000 1.083 283 Q CA -0.008 55.736 55.803 -0.098 0.000 0.905 283 Q CB 0.124 28.832 28.738 -0.051 0.000 1.305 283 Q HN 0.276 nan 8.270 nan 0.000 0.465 284 I N 1.894 122.329 120.570 -0.225 0.000 2.474 284 I HA 0.128 4.298 4.170 0.000 0.000 0.287 284 I C 0.191 176.076 176.117 -0.388 0.000 1.048 284 I CA -0.464 60.614 61.300 -0.369 0.000 1.383 284 I CB 1.059 38.763 38.000 -0.494 0.000 1.412 284 I HN 0.081 nan 8.210 nan 0.000 0.531 285 V N 7.256 126.950 119.914 -0.367 0.000 2.347 285 V HA 0.273 4.393 4.120 0.000 0.000 0.280 285 V C -0.708 175.215 176.094 -0.286 0.000 1.021 285 V CA -0.523 61.634 62.300 -0.237 0.000 0.847 285 V CB 0.847 32.597 31.823 -0.121 0.000 0.990 285 V HN 0.383 nan 8.190 nan 0.000 0.444 286 Y N 3.593 123.881 120.300 -0.020 0.000 2.326 286 Y HA 0.457 5.008 4.550 0.000 0.000 0.337 286 Y C 0.303 176.163 175.900 -0.066 0.000 1.023 286 Y CA -0.669 57.422 58.100 -0.015 0.000 1.143 286 Y CB 1.487 39.983 38.460 0.060 0.000 1.183 286 Y HN 0.330 nan 8.280 nan 0.000 0.485 287 V N 6.160 126.124 119.914 0.084 0.000 2.348 287 V HA 0.198 4.319 4.120 0.000 0.000 0.270 287 V C -0.104 175.999 176.094 0.015 0.000 1.037 287 V CA -0.645 61.667 62.300 0.019 0.000 0.872 287 V CB 0.576 32.403 31.823 0.007 0.000 1.002 287 V HN 0.603 nan 8.190 nan 0.000 0.464 288 L N 5.835 127.025 121.223 -0.055 0.000 2.270 288 L HA 0.495 4.835 4.340 0.000 0.000 0.286 288 L C 0.581 177.445 176.870 -0.010 0.000 1.059 288 L CA -0.231 54.566 54.840 -0.073 0.000 0.839 288 L CB 0.692 42.580 42.059 -0.286 0.000 1.221 288 L HN 0.698 nan 8.230 nan 0.000 0.431 289 K N 1.573 121.995 120.400 0.036 0.000 2.234 289 K HA 0.523 4.843 4.320 0.000 0.000 0.277 289 K C 0.693 177.335 176.600 0.071 0.000 1.038 289 K CA 0.206 56.518 56.287 0.043 0.000 0.888 289 K CB 0.569 33.090 32.500 0.036 0.000 1.091 289 K HN 0.780 nan 8.250 nan 0.000 0.467 290 N N 1.026 119.765 118.700 0.066 0.000 2.650 290 N HA -0.172 4.568 4.740 0.000 0.000 0.272 290 N C -0.185 175.390 175.510 0.108 0.000 1.058 290 N CA 1.182 54.273 53.050 0.068 0.000 0.765 290 N CB -2.174 36.337 38.487 0.040 0.000 0.902 290 N HN 1.317 nan 8.380 nan 0.000 0.551 291 Y N 0.235 120.528 120.300 -0.012 0.000 2.359 291 Y HA 0.394 4.944 4.550 0.000 0.000 0.330 291 Y C 1.279 177.180 175.900 0.002 0.000 1.143 291 Y CA 0.254 58.349 58.100 -0.007 0.000 1.318 291 Y CB 1.038 39.477 38.460 -0.035 0.000 1.234 291 Y HN 0.555 nan 8.280 nan 0.000 0.522 292 D N 3.097 123.214 120.400 -0.472 0.000 2.097 292 D HA 0.004 4.644 4.640 0.000 0.000 0.197 292 D C 0.803 176.763 176.300 -0.567 0.000 0.984 292 D CA 1.370 55.122 54.000 -0.414 0.000 0.826 292 D CB -0.250 40.404 40.800 -0.243 0.000 0.973 292 D HN 0.769 nan 8.370 nan 0.000 0.460 293 G N -1.452 106.718 108.800 -1.051 0.000 2.483 293 G HA2 0.387 4.347 3.960 0.000 0.000 0.248 293 G HA3 0.387 4.347 3.960 0.000 0.000 0.248 293 G C 0.692 175.378 174.900 -0.358 0.000 1.248 293 G CA 0.356 45.097 45.100 -0.598 0.000 0.838 293 G HN 0.351 nan 8.290 nan 0.000 0.566 294 E N 0.441 120.565 120.200 -0.127 0.000 2.122 294 E HA 0.070 4.420 4.350 0.000 0.000 0.190 294 E C 1.500 178.130 176.600 0.051 0.000 0.977 294 E CA 0.783 57.168 56.400 -0.025 0.000 0.820 294 E CB -1.112 28.574 29.700 -0.023 0.000 0.770 294 E HN 1.056 nan 8.360 nan 0.000 0.462 295 N N 2.027 120.765 118.700 0.063 0.000 2.497 295 N HA 0.318 5.058 4.740 0.000 0.000 0.268 295 N C -1.443 174.176 175.510 0.182 0.000 1.171 295 N CA -0.637 52.473 53.050 0.100 0.000 0.948 295 N CB 0.359 38.893 38.487 0.078 0.000 1.069 295 N HN 0.147 nan 8.380 nan 0.000 0.460 296 P HA 0.060 nan 4.420 nan 0.000 0.224 296 P C 1.848 179.244 177.300 0.160 0.000 1.157 296 P CA 1.387 64.569 63.100 0.137 0.000 0.799 296 P CB 0.168 31.910 31.700 0.070 0.000 0.809 297 K N 0.597 121.075 120.400 0.130 0.000 2.026 297 K HA -0.169 4.151 4.320 0.000 0.000 0.208 297 K C 2.293 178.981 176.600 0.146 0.000 1.048 297 K CA 2.289 58.648 56.287 0.120 0.000 0.929 297 K CB -2.052 30.498 32.500 0.084 0.000 0.713 297 K HN 0.305 nan 8.250 nan 0.000 0.439 298 E N 0.221 120.516 120.200 0.158 0.000 2.114 298 E HA -0.204 4.147 4.350 0.000 0.000 0.199 298 E C 1.855 178.573 176.600 0.198 0.000 1.008 298 E CA 1.728 58.224 56.400 0.161 0.000 0.810 298 E CB -0.923 28.869 29.700 0.155 0.000 0.739 298 E HN 0.737 nan 8.360 nan 0.000 0.456 299 F N 2.035 122.053 119.950 0.115 0.000 2.014 299 F HA -0.174 4.353 4.527 0.000 0.000 0.295 299 F C 2.751 178.539 175.800 -0.020 0.000 1.145 299 F CA 3.085 61.107 58.000 0.035 0.000 1.178 299 F CB -0.595 38.334 39.000 -0.118 0.000 0.972 299 F HN 0.232 nan 8.300 nan 0.000 0.476 300 T N 0.378 114.956 114.554 0.039 0.000 2.759 300 T HA -0.152 4.198 4.350 0.000 0.000 0.269 300 T C 2.099 176.723 174.700 -0.128 0.000 1.042 300 T CA 1.258 63.301 62.100 -0.095 0.000 1.140 300 T CB -1.050 67.878 68.868 0.101 0.000 0.864 300 T HN 0.392 nan 8.240 nan 0.000 0.455 301 A N 1.724 124.552 122.820 0.012 0.000 1.898 301 A HA 0.022 4.342 4.320 0.000 0.000 0.214 301 A C 2.211 179.875 177.584 0.133 0.000 1.183 301 A CA 1.341 53.469 52.037 0.152 0.000 0.622 301 A CB -0.868 18.255 19.000 0.205 0.000 0.824 301 A HN 0.569 nan 8.150 nan 0.000 0.444 302 N N -0.847 117.872 118.700 0.032 0.000 2.309 302 N HA -0.100 4.640 4.740 0.000 0.000 0.182 302 N C 1.633 177.113 175.510 -0.049 0.000 1.018 302 N CA 1.014 54.095 53.050 0.051 0.000 0.876 302 N CB -0.064 38.431 38.487 0.012 0.000 0.972 302 N HN 0.429 nan 8.380 nan 0.000 0.434 303 L N 0.468 121.521 121.223 -0.283 0.000 2.162 303 L HA 0.117 4.458 4.340 0.000 0.000 0.205 303 L C 2.077 178.786 176.870 -0.269 0.000 1.086 303 L CA 1.231 55.853 54.840 -0.364 0.000 0.778 303 L CB -0.212 41.401 42.059 -0.743 0.000 0.928 303 L HN -0.069 nan 8.230 nan 0.000 0.446 304 R N -2.105 118.219 120.500 -0.294 0.000 2.153 304 R HA -0.055 4.285 4.340 0.000 0.000 0.218 304 R C 1.450 177.439 176.300 -0.519 0.000 1.072 304 R CA 1.535 57.388 56.100 -0.412 0.000 0.990 304 R CB -0.075 29.916 30.300 -0.516 0.000 0.889 304 R HN 0.491 nan 8.270 nan 0.000 0.452 305 Y N -1.939 118.286 120.300 -0.125 0.000 2.483 305 Y HA 0.247 4.797 4.550 0.000 0.000 0.258 305 Y C 0.432 176.059 175.900 -0.455 0.000 1.083 305 Y CA -0.299 57.658 58.100 -0.237 0.000 1.283 305 Y CB 0.692 39.023 38.460 -0.215 0.000 1.178 305 Y HN -0.013 nan 8.280 nan 0.000 0.515 306 H N -1.907 117.191 119.070 0.047 0.000 2.834 306 H HA 0.414 4.970 4.556 0.000 0.000 0.369 306 H C 0.756 176.059 175.328 -0.042 0.000 1.174 306 H CA 0.269 56.322 56.048 0.008 0.000 1.165 306 H CB 1.757 31.526 29.762 0.011 0.000 1.820 306 H HN 0.087 nan 8.280 nan 0.000 0.558 307 S N 1.173 116.928 115.700 0.091 0.000 2.515 307 S HA 0.091 4.561 4.470 0.000 0.000 0.231 307 S C 0.984 175.584 174.600 -0.000 0.000 0.987 307 S CA 0.446 58.658 58.200 0.021 0.000 0.936 307 S CB -0.088 63.128 63.200 0.025 0.000 0.766 307 S HN 0.229 nan 8.310 nan 0.000 0.528 308 V N 1.605 121.530 119.914 0.018 0.000 2.567 308 V HA 0.554 4.674 4.120 0.000 0.000 0.289 308 V C -0.224 175.846 176.094 -0.039 0.000 1.049 308 V CA -0.611 61.688 62.300 -0.003 0.000 0.969 308 V CB 1.405 33.230 31.823 0.004 0.000 0.995 308 V HN 0.394 nan 8.190 nan 0.000 0.471 309 I N 3.088 123.654 120.570 -0.006 0.000 2.447 309 I HA 0.541 4.711 4.170 0.000 0.000 0.287 309 I C 0.229 176.411 176.117 0.107 0.000 1.023 309 I CA -0.568 60.762 61.300 0.050 0.000 1.083 309 I CB 1.764 39.796 38.000 0.053 0.000 1.245 309 I HN 0.725 nan 8.210 nan 0.000 0.434 310 K N 5.496 125.987 120.400 0.151 0.000 2.227 310 K HA 0.779 5.099 4.320 0.000 0.000 0.280 310 K C -0.992 175.678 176.600 0.117 0.000 1.041 310 K CA -0.400 55.942 56.287 0.093 0.000 0.905 310 K CB 1.661 34.177 32.500 0.027 0.000 1.068 310 K HN 0.405 nan 8.250 nan 0.000 0.470 311 V N 2.403 122.362 119.914 0.076 0.000 2.623 311 V HA 0.573 4.694 4.120 0.000 0.000 0.304 311 V C 0.185 176.293 176.094 0.024 0.000 1.054 311 V CA -0.271 62.075 62.300 0.077 0.000 0.882 311 V CB 1.783 33.675 31.823 0.116 0.000 1.002 311 V HN 1.172 nan 8.190 nan 0.000 0.424 312 S N 3.454 119.153 115.700 -0.001 0.000 2.753 312 S HA 0.993 5.463 4.470 0.000 0.000 0.302 312 S C 0.617 175.219 174.600 0.003 0.000 1.104 312 S CA 0.182 58.376 58.200 -0.009 0.000 0.968 312 S CB 1.517 64.697 63.200 -0.034 0.000 1.278 312 S HN 2.232 nan 8.310 nan 0.000 0.549 313 G N 0.840 109.638 108.800 -0.002 0.000 2.550 313 G HA2 -0.214 3.747 3.960 0.000 0.000 0.277 313 G HA3 -0.214 3.747 3.960 0.000 0.000 0.277 313 G C -0.349 174.557 174.900 0.010 0.000 1.190 313 G CA 0.480 45.582 45.100 0.004 0.000 0.971 313 G HN 0.794 nan 8.290 nan 0.000 0.559 314 D N 1.644 122.053 120.400 0.014 0.000 2.501 314 D HA 0.366 5.006 4.640 0.000 0.000 0.224 314 D C 1.422 177.735 176.300 0.023 0.000 1.202 314 D CA 0.780 54.789 54.000 0.016 0.000 0.829 314 D CB 0.247 41.054 40.800 0.012 0.000 1.023 314 D HN 0.641 nan 8.370 nan 0.000 0.499 315 G N 0.145 108.964 108.800 0.030 0.000 2.481 315 G HA2 0.514 4.474 3.960 0.000 0.000 0.251 315 G HA3 0.514 4.474 3.960 0.000 0.000 0.251 315 G C 0.459 175.387 174.900 0.047 0.000 1.492 315 G CA 0.367 45.491 45.100 0.041 0.000 1.060 315 G HN 0.313 nan 8.290 nan 0.000 0.553 316 G N -3.473 105.364 108.800 0.062 0.000 2.317 316 G HA2 0.471 4.431 3.960 0.000 0.000 0.293 316 G HA3 0.471 4.431 3.960 0.000 0.000 0.293 316 G C -2.047 172.902 174.900 0.081 0.000 1.287 316 G CA -0.026 45.115 45.100 0.068 0.000 0.850 316 G HN 1.156 nan 8.290 nan 0.000 0.515 317 V N 1.465 121.431 119.914 0.087 0.000 2.443 317 V HA 0.475 4.596 4.120 0.000 0.000 0.293 317 V C -1.112 175.040 176.094 0.097 0.000 1.021 317 V CA -0.894 61.472 62.300 0.110 0.000 0.848 317 V CB 1.585 33.501 31.823 0.155 0.000 0.998 317 V HN 0.655 nan 8.190 nan 0.000 0.424 318 D N 2.844 123.290 120.400 0.078 0.000 2.175 318 D HA 0.523 5.163 4.640 0.000 0.000 0.248 318 D C 0.147 176.470 176.300 0.038 0.000 1.047 318 D CA -0.023 54.005 54.000 0.047 0.000 0.883 318 D CB 2.457 43.270 40.800 0.022 0.000 1.180 318 D HN 0.659 nan 8.370 nan 0.000 0.438 319 T N -0.799 113.747 114.554 -0.013 0.000 2.859 319 T HA 0.632 4.982 4.350 0.000 0.000 0.281 319 T C 0.058 174.689 174.700 -0.116 0.000 1.005 319 T CA -0.891 61.138 62.100 -0.118 0.000 1.025 319 T CB 1.062 69.817 68.868 -0.188 0.000 0.977 319 T HN 0.164 nan 8.240 nan 0.000 0.458 320 L N 2.407 123.537 121.223 -0.156 0.000 2.313 320 L HA 0.622 4.962 4.340 0.000 0.000 0.283 320 L C 0.343 177.120 176.870 -0.155 0.000 1.013 320 L CA -0.848 53.922 54.840 -0.116 0.000 0.816 320 L CB 1.710 43.717 42.059 -0.086 0.000 1.236 320 L HN 0.614 nan 8.230 nan 0.000 0.419 321 R N 2.069 122.499 120.500 -0.116 0.000 2.621 321 R HA 0.651 4.991 4.340 0.000 0.000 0.292 321 R C -0.484 175.809 176.300 -0.012 0.000 0.969 321 R CA -0.606 55.414 56.100 -0.133 0.000 0.887 321 R CB 2.093 32.274 30.300 -0.200 0.000 1.180 321 R HN 0.740 nan 8.270 nan 0.000 0.450 322 A N 3.031 125.866 122.820 0.024 0.000 2.548 322 A HA 0.006 4.326 4.320 0.000 0.000 0.247 322 A C 0.051 177.721 177.584 0.143 0.000 1.067 322 A CA 0.245 52.329 52.037 0.078 0.000 0.757 322 A CB 0.112 19.161 19.000 0.081 0.000 0.996 322 A HN 0.806 nan 8.150 nan 0.000 0.504 323 E N 1.910 122.137 120.200 0.044 0.000 2.354 323 E HA 0.379 4.729 4.350 0.000 0.000 0.269 323 E C -0.841 175.705 176.600 -0.089 0.000 1.036 323 E CA -0.209 56.185 56.400 -0.010 0.000 0.876 323 E CB 0.430 30.116 29.700 -0.023 0.000 1.009 323 E HN 0.584 nan 8.360 nan 0.000 0.416 324 I N 5.945 126.391 120.570 -0.207 0.000 2.362 324 I HA 0.233 4.403 4.170 0.000 0.000 0.289 324 I C -1.804 174.171 176.117 -0.235 0.000 0.994 324 I CA -1.987 59.116 61.300 -0.328 0.000 1.158 324 I CB 1.659 39.250 38.000 -0.682 0.000 1.315 324 I HN 0.434 nan 8.210 nan 0.000 0.451 325 P HA 0.148 nan 4.420 nan 0.000 0.227 325 P C 0.995 178.243 177.300 -0.087 0.000 1.801 325 P CA -0.101 62.937 63.100 -0.102 0.000 0.971 325 P CB 0.452 32.113 31.700 -0.065 0.000 1.653 326 V N 0.185 120.030 119.914 -0.115 0.000 2.392 326 V HA -0.220 3.900 4.120 0.000 0.000 0.249 326 V C 2.165 178.243 176.094 -0.025 0.000 1.059 326 V CA 2.037 64.308 62.300 -0.047 0.000 1.051 326 V CB -0.664 31.142 31.823 -0.029 0.000 0.658 326 V HN 0.230 nan 8.190 nan 0.000 0.455 327 D N 0.010 120.387 120.400 -0.039 0.000 2.084 327 D HA -0.106 4.535 4.640 0.000 0.000 0.196 327 D C 2.438 178.724 176.300 -0.022 0.000 0.985 327 D CA 1.823 55.808 54.000 -0.025 0.000 0.826 327 D CB -0.176 40.607 40.800 -0.029 0.000 0.978 327 D HN 0.444 nan 8.370 nan 0.000 0.456 328 S N 1.158 116.841 115.700 -0.028 0.000 2.356 328 S HA -0.148 4.322 4.470 0.000 0.000 0.223 328 S C 2.200 176.785 174.600 -0.025 0.000 1.032 328 S CA 1.235 59.421 58.200 -0.024 0.000 1.005 328 S CB -0.426 62.759 63.200 -0.025 0.000 0.867 328 S HN 0.362 nan 8.310 nan 0.000 0.449 329 A N 2.224 125.026 122.820 -0.030 0.000 1.859 329 A HA -0.074 4.247 4.320 0.000 0.000 0.217 329 A C 2.459 180.017 177.584 -0.043 0.000 1.198 329 A CA 2.179 54.193 52.037 -0.038 0.000 0.629 329 A CB -1.471 17.512 19.000 -0.030 0.000 0.830 329 A HN 0.590 nan 8.150 nan 0.000 0.446 330 A N -0.520 122.286 122.820 -0.024 0.000 1.948 330 A HA -0.228 4.092 4.320 0.000 0.000 0.220 330 A C 2.122 179.700 177.584 -0.011 0.000 1.177 330 A CA 2.382 54.411 52.037 -0.013 0.000 0.636 330 A CB -0.467 18.537 19.000 0.006 0.000 0.815 330 A HN 0.629 nan 8.150 nan 0.000 0.449 331 K N -0.530 119.862 120.400 -0.012 0.000 2.062 331 K HA -0.168 4.152 4.320 0.000 0.000 0.205 331 K C 2.037 178.632 176.600 -0.009 0.000 1.051 331 K CA 1.653 57.936 56.287 -0.007 0.000 0.941 331 K CB -0.135 32.361 32.500 -0.008 0.000 0.719 331 K HN 0.400 nan 8.250 nan 0.000 0.440 332 E N 0.766 120.954 120.200 -0.020 0.000 2.028 332 E HA -0.104 4.246 4.350 0.000 0.000 0.191 332 E C 1.893 178.478 176.600 -0.025 0.000 0.988 332 E CA 1.217 57.605 56.400 -0.020 0.000 0.799 332 E CB -0.225 29.459 29.700 -0.026 0.000 0.755 332 E HN 0.302 nan 8.360 nan 0.000 0.447 333 L N 0.709 121.893 121.223 -0.066 0.000 2.081 333 L HA -0.255 4.085 4.340 0.000 0.000 0.212 333 L C 2.606 179.494 176.870 0.031 0.000 1.080 333 L CA 1.892 56.666 54.840 -0.109 0.000 0.754 333 L CB -0.506 41.412 42.059 -0.236 0.000 0.893 333 L HN 0.356 nan 8.230 nan 0.000 0.433 334 E N 0.365 120.585 120.200 0.033 0.000 2.058 334 E HA -0.294 4.056 4.350 0.000 0.000 0.194 334 E C 2.365 178.998 176.600 0.055 0.000 0.997 334 E CA 1.449 57.885 56.400 0.060 0.000 0.801 334 E CB -0.033 29.689 29.700 0.036 0.000 0.746 334 E HN 0.300 nan 8.360 nan 0.000 0.450 335 R N 0.214 120.733 120.500 0.032 0.000 2.062 335 R HA -0.099 4.241 4.340 0.000 0.000 0.229 335 R C 2.455 178.770 176.300 0.026 0.000 1.128 335 R CA 1.462 57.575 56.100 0.021 0.000 0.960 335 R CB -0.318 29.988 30.300 0.010 0.000 0.855 335 R HN 0.250 nan 8.270 nan 0.000 0.432 336 I N 1.100 121.696 120.570 0.044 0.000 2.194 336 I HA -0.346 3.824 4.170 0.000 0.000 0.246 336 I C 2.811 178.930 176.117 0.003 0.000 1.093 336 I CA 1.533 62.866 61.300 0.054 0.000 1.355 336 I CB -0.325 37.753 38.000 0.130 0.000 1.046 336 I HN 0.388 nan 8.210 nan 0.000 0.413 337 Q N 0.380 120.212 119.800 0.055 0.000 2.119 337 Q HA -0.283 4.058 4.340 0.000 0.000 0.201 337 Q C 1.806 177.808 176.000 0.002 0.000 0.972 337 Q CA 2.188 57.949 55.803 -0.069 0.000 0.847 337 Q CB -0.063 28.751 28.738 0.127 0.000 0.903 337 Q HN 0.563 nan 8.270 nan 0.000 0.433 338 D N -0.094 120.329 120.400 0.038 0.000 2.117 338 D HA -0.184 4.456 4.640 0.000 0.000 0.197 338 D C 1.463 177.764 176.300 0.002 0.000 0.987 338 D CA 1.640 55.660 54.000 0.034 0.000 0.829 338 D CB 0.099 40.899 40.800 0.001 0.000 0.961 338 D HN 0.301 nan 8.370 nan 0.000 0.460 339 E N -0.496 119.685 120.200 -0.032 0.000 2.031 339 E HA -0.138 4.212 4.350 0.000 0.000 0.193 339 E C 2.056 178.587 176.600 -0.116 0.000 0.994 339 E CA 0.453 56.820 56.400 -0.055 0.000 0.800 339 E CB -0.179 29.500 29.700 -0.034 0.000 0.752 339 E HN 0.178 nan 8.360 nan 0.000 0.447 340 L N 0.597 121.707 121.223 -0.189 0.000 2.026 340 L HA -0.296 4.045 4.340 0.000 0.000 0.231 340 L C 2.125 178.692 176.870 -0.504 0.000 1.095 340 L CA 1.940 56.557 54.840 -0.370 0.000 0.810 340 L CB -1.059 40.631 42.059 -0.615 0.000 0.909 340 L HN 0.255 nan 8.230 nan 0.000 0.444 341 Y N -0.812 119.241 120.300 -0.411 0.000 2.315 341 Y HA -0.279 4.271 4.550 0.000 0.000 0.288 341 Y C 2.532 178.186 175.900 -0.411 0.000 1.154 341 Y CA 1.709 59.534 58.100 -0.458 0.000 1.229 341 Y CB -0.197 38.105 38.460 -0.264 0.000 0.980 341 Y HN 0.269 nan 8.280 nan 0.000 0.540 342 K N -0.865 119.447 120.400 -0.147 0.000 2.044 342 K HA -0.054 4.267 4.320 0.000 0.000 0.204 342 K C 2.242 178.746 176.600 -0.160 0.000 1.045 342 K CA 1.140 57.347 56.287 -0.133 0.000 0.951 342 K CB -0.127 32.322 32.500 -0.085 0.000 0.738 342 K HN 0.002 nan 8.250 nan 0.000 0.443 343 S N 0.846 116.458 115.700 -0.146 0.000 2.419 343 S HA -0.123 4.347 4.470 0.000 0.000 0.233 343 S C 1.771 176.341 174.600 -0.051 0.000 1.016 343 S CA 1.212 59.376 58.200 -0.059 0.000 0.974 343 S CB -0.049 63.170 63.200 0.031 0.000 0.786 343 S HN 0.392 nan 8.310 nan 0.000 0.492 344 A N 0.119 122.724 122.820 -0.358 0.000 2.275 344 A HA 0.242 4.562 4.320 0.000 0.000 0.212 344 A C 0.686 178.053 177.584 -0.362 0.000 1.201 344 A CA -0.045 51.682 52.037 -0.515 0.000 0.843 344 A CB -0.234 17.782 19.000 -1.639 0.000 0.873 344 A HN 0.388 nan 8.150 nan 0.000 0.492 345 Q N -1.407 118.221 119.800 -0.287 0.000 2.443 345 Q HA -0.203 4.137 4.340 0.000 0.000 0.337 345 Q C 0.121 175.963 176.000 -0.262 0.000 1.401 345 Q CA 0.356 56.026 55.803 -0.222 0.000 0.943 345 Q CB -1.682 26.965 28.738 -0.151 0.000 1.177 345 Q HN 0.884 nan 8.270 nan 0.000 0.394 346 A N -0.594 122.027 122.820 -0.333 0.000 2.309 346 A HA 0.866 5.187 4.320 0.000 0.000 0.317 346 A C -0.478 177.020 177.584 -0.143 0.000 1.134 346 A CA -0.542 51.331 52.037 -0.274 0.000 0.866 346 A CB 1.641 20.340 19.000 -0.500 0.000 1.329 346 A HN 0.151 nan 8.150 nan 0.000 0.477 347 V N 1.207 121.045 119.914 -0.127 0.000 2.513 347 V HA 0.398 4.518 4.120 0.000 0.000 0.299 347 V C -1.034 175.016 176.094 -0.073 0.000 1.035 347 V CA -0.340 61.809 62.300 -0.251 0.000 0.889 347 V CB 1.687 33.138 31.823 -0.621 0.000 0.988 347 V HN 0.882 nan 8.190 nan 0.000 0.440 348 D N 3.508 123.729 120.400 -0.299 0.000 2.453 348 D HA 0.265 4.905 4.640 0.000 0.000 0.238 348 D C 0.348 176.494 176.300 -0.256 0.000 1.088 348 D CA -0.413 53.312 54.000 -0.458 0.000 0.854 348 D CB 0.748 40.842 40.800 -1.176 0.000 1.076 348 D HN 0.677 nan 8.370 nan 0.000 0.533 349 N N 1.975 120.605 118.700 -0.117 0.000 2.376 349 N HA 0.042 4.782 4.740 0.000 0.000 0.249 349 N C -0.056 175.434 175.510 -0.034 0.000 1.140 349 N CA -0.535 52.477 53.050 -0.063 0.000 0.870 349 N CB 0.442 38.922 38.487 -0.011 0.000 1.124 349 N HN 0.047 nan 8.380 nan 0.000 0.505 350 S N 2.572 118.239 115.700 -0.055 0.000 2.560 350 S HA 0.084 4.554 4.470 0.000 0.000 0.276 350 S C -1.867 172.715 174.600 -0.030 0.000 1.350 350 S CA -0.421 57.762 58.200 -0.028 0.000 1.024 350 S CB 0.163 63.339 63.200 -0.040 0.000 0.864 350 S HN 0.345 nan 8.310 nan 0.000 0.536 351 P HA 0.323 nan 4.420 nan 0.000 0.284 351 P C -0.741 176.549 177.300 -0.016 0.000 1.253 351 P CA -0.513 62.582 63.100 -0.009 0.000 0.800 351 P CB 0.518 32.218 31.700 0.001 0.000 0.961 352 E N 1.590 121.781 120.200 -0.016 0.000 2.220 352 E HA 0.065 4.416 4.350 0.000 0.000 0.272 352 E C 0.660 177.253 176.600 -0.012 0.000 1.099 352 E CA 0.221 56.609 56.400 -0.019 0.000 0.907 352 E CB -0.149 29.540 29.700 -0.019 0.000 1.022 352 E HN 0.355 nan 8.360 nan 0.000 0.428 353 T N 3.998 118.545 114.554 -0.013 0.000 2.653 353 T HA -0.164 4.187 4.350 0.000 0.000 0.268 353 T C 1.101 175.797 174.700 -0.008 0.000 1.035 353 T CA 0.831 62.926 62.100 -0.008 0.000 1.154 353 T CB -0.127 68.736 68.868 -0.009 0.000 0.862 353 T HN 0.391 nan 8.240 nan 0.000 0.441 354 I N 2.502 123.065 120.570 -0.011 0.000 2.452 354 I HA 0.241 4.411 4.170 0.000 0.000 0.287 354 I C 1.418 177.531 176.117 -0.007 0.000 1.079 354 I CA -0.705 60.590 61.300 -0.009 0.000 1.387 354 I CB -0.028 37.965 38.000 -0.012 0.000 1.404 354 I HN 0.212 nan 8.210 nan 0.000 0.522 355 G N 4.788 113.586 108.800 -0.004 0.000 3.084 355 G HA2 0.255 4.215 3.960 0.000 0.000 0.254 355 G HA3 0.255 4.215 3.960 0.000 0.000 0.254 355 G C 0.901 175.800 174.900 -0.001 0.000 0.834 355 G CA 0.258 45.357 45.100 -0.002 0.000 1.999 355 G HN 0.937 nan 8.290 nan 0.000 0.611 356 G N 0.005 108.804 108.800 -0.003 0.000 2.709 356 G HA2 0.197 4.157 3.960 0.000 0.000 0.197 356 G HA3 0.197 4.157 3.960 0.000 0.000 0.197 356 G C 1.504 176.404 174.900 0.000 0.000 1.111 356 G CA 0.685 45.784 45.100 -0.002 0.000 0.716 356 G HN 0.542 nan 8.290 nan 0.000 0.754 357 G N 1.175 109.974 108.800 -0.000 0.000 2.621 357 G HA2 0.118 4.079 3.960 0.000 0.000 0.215 357 G HA3 0.118 4.079 3.960 0.000 0.000 0.215 357 G C 1.490 176.396 174.900 0.011 0.000 1.127 357 G CA 1.465 46.567 45.100 0.004 0.000 0.747 357 G HN 0.661 nan 8.290 nan 0.000 0.561 358 A N 0.161 122.986 122.820 0.009 0.000 1.943 358 A HA 0.246 4.566 4.320 0.000 0.000 0.213 358 A C 1.843 179.431 177.584 0.007 0.000 1.181 358 A CA 1.261 53.304 52.037 0.010 0.000 0.653 358 A CB -0.565 18.441 19.000 0.009 0.000 0.833 358 A HN 0.461 nan 8.150 nan 0.000 0.451 359 T N -2.287 112.270 114.554 0.005 0.000 2.855 359 T HA 0.365 4.715 4.350 0.000 0.000 0.322 359 T C 1.493 176.194 174.700 0.002 0.000 1.088 359 T CA -0.062 62.040 62.100 0.003 0.000 1.104 359 T CB 0.925 69.794 68.868 0.002 0.000 0.996 359 T HN 0.425 nan 8.240 nan 0.000 0.549 360 G N 2.135 110.934 108.800 -0.003 0.000 2.586 360 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 360 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 360 G C -0.836 174.064 174.900 -0.001 0.000 1.216 360 G CA 0.884 45.980 45.100 -0.007 0.000 0.786 360 G HN 0.664 nan 8.290 nan 0.000 0.583 361 P HA -0.037 nan 4.420 nan 0.000 0.216 361 P C 2.161 179.466 177.300 0.009 0.000 1.150 361 P CA 1.995 65.097 63.100 0.004 0.000 0.837 361 P CB -0.194 31.506 31.700 0.001 0.000 0.786 362 A N -0.855 121.970 122.820 0.008 0.000 1.933 362 A HA -0.147 4.173 4.320 0.000 0.000 0.218 362 A C 2.180 179.780 177.584 0.027 0.000 1.175 362 A CA 1.414 53.457 52.037 0.011 0.000 0.628 362 A CB -1.542 17.462 19.000 0.007 0.000 0.814 362 A HN 0.132 nan 8.150 nan 0.000 0.444 363 L N -1.411 119.833 121.223 0.035 0.000 2.131 363 L HA -0.087 4.253 4.340 0.000 0.000 0.206 363 L C 2.542 179.473 176.870 0.102 0.000 1.087 363 L CA 1.328 56.211 54.840 0.073 0.000 0.767 363 L CB -0.421 41.662 42.059 0.041 0.000 0.917 363 L HN 0.503 nan 8.230 nan 0.000 0.441 364 E N 0.700 120.931 120.200 0.051 0.000 2.038 364 E HA -0.254 4.097 4.350 0.000 0.000 0.195 364 E C 2.162 178.806 176.600 0.074 0.000 1.000 364 E CA 1.402 57.834 56.400 0.053 0.000 0.803 364 E CB 0.147 29.860 29.700 0.021 0.000 0.750 364 E HN 0.250 nan 8.360 nan 0.000 0.448 365 K N 0.115 120.541 120.400 0.043 0.000 2.113 365 K HA -0.213 4.107 4.320 0.000 0.000 0.208 365 K C 2.268 178.880 176.600 0.020 0.000 1.047 365 K CA 1.164 57.464 56.287 0.022 0.000 0.928 365 K CB -0.294 32.208 32.500 0.003 0.000 0.716 365 K HN 0.172 nan 8.250 nan 0.000 0.446 366 L N -0.016 121.235 121.223 0.047 0.000 2.046 366 L HA -0.193 4.147 4.340 0.000 0.000 0.208 366 L C 1.803 178.644 176.870 -0.048 0.000 1.077 366 L CA 1.760 56.603 54.840 0.004 0.000 0.747 366 L CB -0.370 41.723 42.059 0.055 0.000 0.896 366 L HN 0.117 nan 8.230 nan 0.000 0.432 367 Y N -0.681 119.587 120.300 -0.054 0.000 2.511 367 Y HA 0.211 4.761 4.550 0.000 0.000 0.279 367 Y C 2.279 178.136 175.900 -0.071 0.000 1.157 367 Y CA 0.335 58.392 58.100 -0.073 0.000 1.300 367 Y CB -0.675 37.766 38.460 -0.032 0.000 1.052 367 Y HN 0.288 nan 8.280 nan 0.000 0.529 368 A N 0.516 123.372 122.820 0.059 0.000 1.896 368 A HA -0.255 4.066 4.320 0.000 0.000 0.220 368 A C 2.234 179.809 177.584 -0.016 0.000 1.206 368 A CA 2.105 54.156 52.037 0.023 0.000 0.647 368 A CB -1.028 17.972 19.000 -0.000 0.000 0.828 368 A HN 0.475 nan 8.150 nan 0.000 0.455 369 L N -1.570 119.616 121.223 -0.063 0.000 2.005 369 L HA -0.159 4.181 4.340 0.000 0.000 0.207 369 L C 2.632 179.442 176.870 -0.100 0.000 1.072 369 L CA 1.437 56.224 54.840 -0.089 0.000 0.744 369 L CB -0.575 41.412 42.059 -0.119 0.000 0.895 369 L HN 0.515 nan 8.230 nan 0.000 0.433 370 L N 0.055 121.190 121.223 -0.147 0.000 2.012 370 L HA -0.272 4.068 4.340 0.000 0.000 0.210 370 L C 2.104 178.928 176.870 -0.077 0.000 1.073 370 L CA 1.914 56.643 54.840 -0.185 0.000 0.748 370 L CB -0.772 41.063 42.059 -0.374 0.000 0.891 370 L HN 0.218 nan 8.230 nan 0.000 0.431 371 D N -0.705 119.702 120.400 0.012 0.000 2.228 371 D HA -0.211 4.429 4.640 0.000 0.000 0.203 371 D C 2.165 178.504 176.300 0.065 0.000 0.988 371 D CA 1.351 55.429 54.000 0.129 0.000 0.864 371 D CB 0.018 40.901 40.800 0.139 0.000 0.928 371 D HN 0.329 nan 8.370 nan 0.000 0.469 372 L N 1.041 122.269 121.223 0.008 0.000 2.023 372 L HA -0.086 4.254 4.340 0.000 0.000 0.205 372 L C 2.229 179.086 176.870 -0.022 0.000 1.073 372 L CA 1.550 56.380 54.840 -0.017 0.000 0.745 372 L CB -0.348 41.684 42.059 -0.045 0.000 0.900 372 L HN -0.180 nan 8.230 nan 0.000 0.435 373 K N -0.579 119.801 120.400 -0.033 0.000 2.097 373 K HA -0.158 4.162 4.320 0.000 0.000 0.206 373 K C 1.867 178.476 176.600 0.014 0.000 1.049 373 K CA 1.285 57.556 56.287 -0.027 0.000 0.933 373 K CB -0.099 32.377 32.500 -0.040 0.000 0.717 373 K HN 0.401 nan 8.250 nan 0.000 0.442 374 A N 1.349 124.206 122.820 0.062 0.000 1.930 374 A HA -0.163 4.158 4.320 0.000 0.000 0.217 374 A C 1.694 179.293 177.584 0.024 0.000 1.175 374 A CA 1.629 53.736 52.037 0.118 0.000 0.627 374 A CB -0.502 18.692 19.000 0.324 0.000 0.815 374 A HN 0.390 nan 8.150 nan 0.000 0.443 375 N N -0.512 118.194 118.700 0.010 0.000 2.106 375 N HA -0.088 4.652 4.740 0.000 0.000 0.188 375 N C 1.707 177.183 175.510 -0.056 0.000 1.029 375 N CA 1.673 54.703 53.050 -0.034 0.000 0.848 375 N CB -0.424 38.052 38.487 -0.018 0.000 1.007 375 N HN 0.494 nan 8.380 nan 0.000 0.423 376 M N 0.506 120.081 119.600 -0.041 0.000 2.082 376 M HA -0.191 4.289 4.480 0.000 0.000 0.258 376 M C 2.084 178.354 176.300 -0.049 0.000 1.071 376 M CA 1.919 57.193 55.300 -0.043 0.000 1.103 376 M CB -0.307 32.270 32.600 -0.040 0.000 1.307 376 M HN 0.246 nan 8.290 nan 0.000 0.409 377 A N -0.446 122.351 122.820 -0.038 0.000 1.948 377 A HA -0.284 4.036 4.320 0.000 0.000 0.220 377 A C 1.915 179.440 177.584 -0.099 0.000 1.177 377 A CA 2.288 54.301 52.037 -0.039 0.000 0.636 377 A CB -0.975 18.021 19.000 -0.007 0.000 0.815 377 A HN 0.660 nan 8.150 nan 0.000 0.449 378 E N -0.498 119.593 120.200 -0.182 0.000 2.031 378 E HA -0.212 4.138 4.350 0.000 0.000 0.193 378 E C 2.306 178.757 176.600 -0.250 0.000 0.994 378 E CA 1.030 57.196 56.400 -0.391 0.000 0.800 378 E CB -0.152 29.226 29.700 -0.536 0.000 0.752 378 E HN 0.584 nan 8.360 nan 0.000 0.447 379 R N 0.229 120.641 120.500 -0.147 0.000 2.113 379 R HA -0.204 4.136 4.340 0.000 0.000 0.244 379 R C 2.381 178.659 176.300 -0.036 0.000 1.142 379 R CA 1.916 57.972 56.100 -0.072 0.000 0.953 379 R CB -0.197 30.074 30.300 -0.049 0.000 0.860 379 R HN -0.025 nan 8.270 nan 0.000 0.438 380 K N 0.409 120.788 120.400 -0.034 0.000 2.097 380 K HA -0.020 4.301 4.320 0.000 0.000 0.205 380 K C 1.877 178.499 176.600 0.036 0.000 1.050 380 K CA 1.062 57.343 56.287 -0.010 0.000 0.938 380 K CB -0.137 32.358 32.500 -0.010 0.000 0.718 380 K HN 0.158 nan 8.250 nan 0.000 0.442 381 I N 0.143 120.747 120.570 0.058 0.000 2.252 381 I HA -0.265 3.905 4.170 0.000 0.000 0.245 381 I C 2.145 178.423 176.117 0.267 0.000 1.102 381 I CA 1.094 62.514 61.300 0.200 0.000 1.385 381 I CB -0.103 37.982 38.000 0.142 0.000 1.064 381 I HN 0.110 nan 8.210 nan 0.000 0.414 382 R N 0.662 121.265 120.500 0.172 0.000 2.091 382 R HA -0.170 4.170 4.340 0.000 0.000 0.238 382 R C 2.470 178.878 176.300 0.179 0.000 1.136 382 R CA 1.551 57.797 56.100 0.242 0.000 0.959 382 R CB -0.546 29.847 30.300 0.155 0.000 0.856 382 R HN 0.370 nan 8.270 nan 0.000 0.437 383 A N 0.753 123.618 122.820 0.076 0.000 1.873 383 A HA -0.148 4.172 4.320 0.000 0.000 0.218 383 A C 2.411 179.958 177.584 -0.061 0.000 1.193 383 A CA 2.005 54.050 52.037 0.013 0.000 0.629 383 A CB -1.349 17.634 19.000 -0.029 0.000 0.826 383 A HN 0.496 nan 8.150 nan 0.000 0.447 384 G N -0.757 107.922 108.800 -0.202 0.000 2.418 384 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 384 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 384 G C 1.457 176.145 174.900 -0.354 0.000 1.158 384 G CA 1.176 45.886 45.100 -0.650 0.000 0.771 384 G HN 0.380 nan 8.290 nan 0.000 0.545 385 L N 0.331 121.624 121.223 0.118 0.000 2.093 385 L HA 0.137 4.478 4.340 0.000 0.000 0.208 385 L C 2.949 180.128 176.870 0.515 0.000 1.085 385 L CA 1.218 56.320 54.840 0.436 0.000 0.755 385 L CB -0.386 42.040 42.059 0.611 0.000 0.904 385 L HN 0.126 nan 8.230 nan 0.000 0.435 386 R N -1.237 119.498 120.500 0.392 0.000 2.081 386 R HA -0.173 4.167 4.340 0.000 0.000 0.235 386 R C 2.159 178.686 176.300 0.378 0.000 1.131 386 R CA 1.555 57.897 56.100 0.404 0.000 0.960 386 R CB -0.638 29.821 30.300 0.265 0.000 0.856 386 R HN 0.253 nan 8.270 nan 0.000 0.436 387 L N 0.379 121.731 121.223 0.214 0.000 2.131 387 L HA -0.142 4.198 4.340 0.000 0.000 0.210 387 L C 2.023 179.023 176.870 0.217 0.000 1.092 387 L CA 1.364 56.301 54.840 0.161 0.000 0.759 387 L CB -0.366 41.659 42.059 -0.057 0.000 0.903 387 L HN 0.060 nan 8.230 nan 0.000 0.435 388 F N -0.635 119.336 119.950 0.034 0.000 2.102 388 F HA -0.231 4.296 4.527 0.000 0.000 0.298 388 F C 1.794 177.616 175.800 0.037 0.000 1.105 388 F CA 1.590 59.582 58.000 -0.014 0.000 1.239 388 F CB -0.375 38.643 39.000 0.030 0.000 0.991 388 F HN 0.046 nan 8.300 nan 0.000 0.474 389 F N -0.414 119.707 119.950 0.284 0.000 2.558 389 F HA -0.106 4.421 4.527 0.000 0.000 0.298 389 F C 2.257 178.182 175.800 0.208 0.000 1.119 389 F CA 0.730 58.817 58.000 0.145 0.000 1.451 389 F CB -1.020 38.102 39.000 0.203 0.000 1.091 389 F HN 0.282 nan 8.300 nan 0.000 0.563 390 W N 0.057 121.531 121.300 0.289 0.000 2.358 390 W HA -0.261 4.399 4.660 0.000 0.000 0.303 390 W C 1.439 178.102 176.519 0.241 0.000 1.208 390 W CA 1.576 59.076 57.345 0.258 0.000 1.274 390 W CB -0.852 28.779 29.460 0.285 0.000 1.138 390 W HN 0.048 nan 8.180 nan 0.000 0.515 391 F N 0.016 120.038 119.950 0.120 0.000 2.186 391 F HA -0.124 4.403 4.527 0.000 0.000 0.299 391 F C 2.321 178.015 175.800 -0.177 0.000 1.090 391 F CA 1.360 59.327 58.000 -0.054 0.000 1.307 391 F CB -1.720 37.186 39.000 -0.156 0.000 1.019 391 F HN -0.200 nan 8.300 nan 0.000 0.489 392 F N 0.617 120.337 119.950 -0.384 0.000 2.216 392 F HA -0.088 4.439 4.527 0.000 0.000 0.300 392 F C 2.216 177.830 175.800 -0.310 0.000 1.085 392 F CA 0.990 58.548 58.000 -0.736 0.000 1.326 392 F CB -0.629 37.925 39.000 -0.742 0.000 1.027 392 F HN -0.079 nan 8.300 nan 0.000 0.497 393 A N -0.209 122.477 122.820 -0.224 0.000 1.929 393 A HA -0.086 4.234 4.320 0.000 0.000 0.216 393 A C 2.176 179.578 177.584 -0.304 0.000 1.176 393 A CA 1.294 53.184 52.037 -0.246 0.000 0.628 393 A CB -0.550 18.355 19.000 -0.159 0.000 0.816 393 A HN 0.334 nan 8.150 nan 0.000 0.444 394 E N -0.796 119.225 120.200 -0.298 0.000 2.051 394 E HA -0.222 4.129 4.350 0.000 0.000 0.192 394 E C 1.811 178.338 176.600 -0.121 0.000 0.991 394 E CA 1.634 57.908 56.400 -0.209 0.000 0.799 394 E CB -0.665 29.012 29.700 -0.038 0.000 0.748 394 E HN 0.809 nan 8.360 nan 0.000 0.449 395 Y N 1.374 121.578 120.300 -0.160 0.000 2.165 395 Y HA -0.202 4.348 4.550 0.000 0.000 0.286 395 Y C 2.217 177.923 175.900 -0.324 0.000 1.155 395 Y CA 1.486 59.479 58.100 -0.178 0.000 1.164 395 Y CB -0.276 38.086 38.460 -0.165 0.000 0.978 395 Y HN -0.048 nan 8.280 nan 0.000 0.513 396 L N -0.115 120.838 121.223 -0.450 0.000 2.109 396 L HA -0.162 4.178 4.340 0.000 0.000 0.207 396 L C 2.772 179.381 176.870 -0.434 0.000 1.086 396 L CA 1.391 55.915 54.840 -0.527 0.000 0.760 396 L CB -0.531 41.246 42.059 -0.470 0.000 0.910 396 L HN 0.186 nan 8.230 nan 0.000 0.437 397 R N 0.475 120.753 120.500 -0.370 0.000 2.073 397 R HA -0.157 4.183 4.340 0.000 0.000 0.234 397 R C 1.963 178.076 176.300 -0.312 0.000 1.134 397 R CA 1.836 57.735 56.100 -0.336 0.000 0.952 397 R CB -0.031 30.090 30.300 -0.300 0.000 0.850 397 R HN 0.418 nan 8.270 nan 0.000 0.433 398 N N -0.611 117.894 118.700 -0.325 0.000 2.300 398 N HA -0.101 4.639 4.740 0.000 0.000 0.179 398 N C 1.510 176.813 175.510 -0.344 0.000 1.016 398 N CA 1.283 54.153 53.050 -0.301 0.000 0.876 398 N CB -0.467 37.848 38.487 -0.286 0.000 0.979 398 N HN 0.157 nan 8.380 nan 0.000 0.432 399 T N -0.360 113.896 114.554 -0.498 0.000 3.113 399 T HA 0.123 4.474 4.350 0.000 0.000 0.263 399 T C 0.989 175.486 174.700 -0.338 0.000 1.143 399 T CA 0.865 62.660 62.100 -0.509 0.000 1.090 399 T CB -0.530 67.805 68.868 -0.889 0.000 0.922 399 T HN 0.489 nan 8.240 nan 0.000 0.521 400 G N 1.527 110.142 108.800 -0.308 0.000 2.198 400 G HA2 -0.245 3.715 3.960 0.000 0.000 0.257 400 G HA3 -0.245 3.715 3.960 0.000 0.000 0.257 400 G C 0.581 175.359 174.900 -0.202 0.000 1.042 400 G CA 0.541 45.503 45.100 -0.229 0.000 0.791 400 G HN 0.549 nan 8.290 nan 0.000 0.502 401 K N -0.218 120.028 120.400 -0.257 0.000 2.374 401 K HA 0.479 4.799 4.320 0.000 0.000 0.196 401 K C 1.195 177.706 176.600 -0.150 0.000 1.023 401 K CA 0.510 56.686 56.287 -0.184 0.000 1.103 401 K CB 0.629 32.922 32.500 -0.344 0.000 0.848 401 K HN 1.360 nan 8.250 nan 0.000 0.528 402 G N 1.410 110.020 108.800 -0.317 0.000 2.340 402 G HA2 -0.110 3.850 3.960 0.000 0.000 0.527 402 G HA3 -0.110 3.850 3.960 0.000 0.000 0.527 402 G C -2.215 172.148 174.900 -0.896 0.000 1.381 402 G CA -1.053 43.688 45.100 -0.599 0.000 1.001 402 G HN 0.091 nan 8.290 nan 0.000 0.626 403 D N -0.462 119.337 120.400 -1.002 0.000 2.344 403 D HA 0.752 5.392 4.640 0.000 0.000 0.239 403 D C -0.493 175.286 176.300 -0.868 0.000 1.064 403 D CA -0.275 53.269 54.000 -0.759 0.000 0.829 403 D CB 0.676 41.227 40.800 -0.415 0.000 1.129 403 D HN 0.360 nan 8.370 nan 0.000 0.506 404 F N 1.878 121.737 119.950 -0.152 0.000 2.603 404 F HA 0.424 4.951 4.527 0.000 0.000 0.317 404 F C 0.450 176.192 175.800 -0.096 0.000 1.066 404 F CA -1.217 56.719 58.000 -0.107 0.000 0.941 404 F CB 1.624 40.562 39.000 -0.103 0.000 1.291 404 F HN 0.168 nan 8.300 nan 0.000 0.472 405 N N 2.249 121.052 118.700 0.171 0.000 2.696 405 N HA 0.350 5.091 4.740 0.000 0.000 0.246 405 N C -2.331 173.262 175.510 0.139 0.000 1.057 405 N CA -2.314 50.809 53.050 0.123 0.000 0.867 405 N CB 1.418 39.967 38.487 0.104 0.000 1.141 405 N HN 0.137 nan 8.380 nan 0.000 0.517 406 P HA -0.031 nan 4.420 nan 0.000 0.216 406 P C 0.608 178.001 177.300 0.154 0.000 1.153 406 P CA 0.901 64.079 63.100 0.130 0.000 0.848 406 P CB 0.483 32.303 31.700 0.200 0.000 0.787 407 D N -0.865 119.665 120.400 0.217 0.000 2.354 407 D HA -0.130 4.511 4.640 0.000 0.000 0.216 407 D C 1.301 177.687 176.300 0.142 0.000 0.970 407 D CA 1.143 55.263 54.000 0.200 0.000 0.905 407 D CB -0.064 40.879 40.800 0.237 0.000 0.903 407 D HN 0.300 nan 8.370 nan 0.000 0.508 408 K N -1.551 118.923 120.400 0.123 0.000 2.538 408 K HA 0.142 4.462 4.320 0.000 0.000 0.215 408 K C 1.759 178.405 176.600 0.076 0.000 1.345 408 K CA 0.529 56.873 56.287 0.094 0.000 0.985 408 K CB 0.956 33.510 32.500 0.090 0.000 1.116 408 K HN 0.008 nan 8.250 nan 0.000 0.582 409 E N 0.808 121.053 120.200 0.075 0.000 2.244 409 E HA 0.111 4.462 4.350 0.000 0.000 0.196 409 E C 0.396 177.014 176.600 0.030 0.000 0.939 409 E CA 0.176 56.608 56.400 0.053 0.000 0.884 409 E CB 0.170 29.907 29.700 0.061 0.000 0.850 409 E HN 0.055 nan 8.360 nan 0.000 0.481 410 L N 2.325 123.561 121.223 0.021 0.000 2.312 410 L HA 0.542 4.882 4.340 0.000 0.000 0.281 410 L C 0.218 177.115 176.870 0.045 0.000 1.070 410 L CA 0.158 54.993 54.840 -0.008 0.000 0.805 410 L CB 1.854 43.853 42.059 -0.100 0.000 1.174 410 L HN 0.238 nan 8.230 nan 0.000 0.434 411 T N 2.860 117.451 114.554 0.061 0.000 2.885 411 T HA 0.688 5.039 4.350 0.000 0.000 0.285 411 T C -0.294 174.469 174.700 0.106 0.000 1.019 411 T CA -0.838 61.313 62.100 0.084 0.000 1.010 411 T CB 1.054 69.958 68.868 0.060 0.000 1.022 411 T HN 0.557 nan 8.240 nan 0.000 0.466 412 M N 2.339 122.005 119.600 0.111 0.000 2.404 412 M HA 0.458 4.938 4.480 0.000 0.000 0.338 412 M C -0.597 175.694 176.300 -0.014 0.000 1.150 412 M CA -0.603 54.714 55.300 0.029 0.000 1.016 412 M CB 2.410 35.109 32.600 0.166 0.000 1.672 412 M HN 0.666 nan 8.290 nan 0.000 0.448 413 T N 2.841 117.270 114.554 -0.209 0.000 2.815 413 T HA 0.563 4.913 4.350 0.000 0.000 0.289 413 T C -0.895 173.670 174.700 -0.225 0.000 1.000 413 T CA -0.418 61.612 62.100 -0.117 0.000 0.958 413 T CB 0.374 69.171 68.868 -0.119 0.000 0.944 413 T HN 0.242 nan 8.240 nan 0.000 0.442 414 F N 1.847 121.738 119.950 -0.098 0.000 2.385 414 F HA 0.530 5.057 4.527 0.000 0.000 0.336 414 F C 1.217 176.952 175.800 -0.109 0.000 1.100 414 F CA -0.456 57.486 58.000 -0.097 0.000 1.116 414 F CB 1.404 40.362 39.000 -0.070 0.000 1.166 414 F HN 0.328 nan 8.300 nan 0.000 0.511 415 T N 3.312 117.884 114.554 0.031 0.000 2.856 415 T HA 0.566 4.916 4.350 0.000 0.000 0.283 415 T C -0.459 174.177 174.700 -0.105 0.000 1.008 415 T CA -0.835 61.238 62.100 -0.046 0.000 0.997 415 T CB 1.258 70.084 68.868 -0.070 0.000 0.992 415 T HN 0.412 nan 8.240 nan 0.000 0.454 416 R N 1.505 121.897 120.500 -0.180 0.000 2.480 416 R HA 0.427 4.768 4.340 0.000 0.000 0.306 416 R C -0.039 176.101 176.300 -0.266 0.000 0.958 416 R CA -0.723 55.153 56.100 -0.373 0.000 0.861 416 R CB 1.344 31.289 30.300 -0.592 0.000 1.171 416 R HN 0.724 nan 8.270 nan 0.000 0.445 417 T N 0.652 115.078 114.554 -0.213 0.000 3.182 417 T HA 0.201 4.552 4.350 0.000 0.000 0.274 417 T C 0.278 175.007 174.700 0.047 0.000 0.997 417 T CA -0.451 61.626 62.100 -0.038 0.000 1.082 417 T CB 0.065 68.966 68.868 0.054 0.000 1.005 417 T HN 0.356 nan 8.240 nan 0.000 0.688 418 R N 2.970 123.424 120.500 -0.077 0.000 2.445 418 R HA 0.569 4.909 4.340 0.000 0.000 0.308 418 R C -0.192 175.956 176.300 -0.253 0.000 0.961 418 R CA -0.997 54.964 56.100 -0.231 0.000 0.862 418 R CB 1.032 31.174 30.300 -0.263 0.000 1.144 418 R HN 0.625 nan 8.270 nan 0.000 0.447 419 I N 3.887 124.246 120.570 -0.351 0.000 2.556 419 I HA 0.005 4.176 4.170 0.000 0.000 0.284 419 I C 0.411 176.434 176.117 -0.156 0.000 1.114 419 I CA 0.787 62.001 61.300 -0.144 0.000 1.418 419 I CB 0.870 38.886 38.000 0.026 0.000 1.394 419 I HN 0.500 nan 8.210 nan 0.000 0.552 420 Q N 4.226 123.965 119.800 -0.102 0.000 2.587 420 Q HA 0.323 4.663 4.340 0.000 0.000 0.293 420 Q C -0.553 175.408 176.000 -0.065 0.000 1.083 420 Q CA -0.975 54.771 55.803 -0.094 0.000 0.792 420 Q CB 1.864 30.532 28.738 -0.117 0.000 1.484 420 Q HN 0.442 nan 8.270 nan 0.000 0.446 421 N N 1.331 119.998 118.700 -0.056 0.000 3.234 421 N HA 0.041 4.781 4.740 0.000 0.000 0.272 421 N C -0.623 174.855 175.510 -0.053 0.000 1.254 421 N CA 0.122 53.149 53.050 -0.037 0.000 1.087 421 N CB 0.442 38.918 38.487 -0.019 0.000 1.356 421 N HN 0.496 nan 8.380 nan 0.000 0.511 422 D N -0.022 120.323 120.400 -0.091 0.000 2.172 422 D HA -0.168 4.472 4.640 0.000 0.000 0.196 422 D C 1.490 177.761 176.300 -0.048 0.000 0.999 422 D CA 1.130 55.036 54.000 -0.157 0.000 0.856 422 D CB 0.020 40.624 40.800 -0.325 0.000 0.934 422 D HN 0.321 nan 8.370 nan 0.000 0.453 423 S N -0.341 115.370 115.700 0.017 0.000 2.368 423 S HA -0.178 4.293 4.470 0.000 0.000 0.225 423 S C 1.818 176.442 174.600 0.040 0.000 1.030 423 S CA 1.167 59.405 58.200 0.064 0.000 0.999 423 S CB -0.022 63.212 63.200 0.056 0.000 0.844 423 S HN 0.301 nan 8.310 nan 0.000 0.459 424 E N 0.223 120.431 120.200 0.014 0.000 2.047 424 E HA -0.079 4.271 4.350 0.000 0.000 0.191 424 E C 1.985 178.588 176.600 0.004 0.000 0.987 424 E CA 1.065 57.470 56.400 0.008 0.000 0.799 424 E CB -0.131 29.568 29.700 -0.002 0.000 0.752 424 E HN 0.521 nan 8.360 nan 0.000 0.449 425 I N 0.464 121.028 120.570 -0.010 0.000 2.127 425 I HA -0.283 3.888 4.170 0.000 0.000 0.241 425 I C 2.411 178.531 176.117 0.005 0.000 1.075 425 I CA 0.775 62.065 61.300 -0.016 0.000 1.334 425 I CB -0.351 37.621 38.000 -0.046 0.000 1.040 425 I HN 0.048 nan 8.210 nan 0.000 0.405 426 V N 0.700 120.630 119.914 0.027 0.000 2.282 426 V HA -0.343 3.777 4.120 0.000 0.000 0.249 426 V C 2.517 178.639 176.094 0.046 0.000 1.057 426 V CA 1.992 64.330 62.300 0.063 0.000 1.032 426 V CB -0.827 31.078 31.823 0.137 0.000 0.645 426 V HN 0.502 nan 8.190 nan 0.000 0.447 427 Q N -0.512 119.311 119.800 0.038 0.000 2.020 427 Q HA -0.183 4.158 4.340 0.000 0.000 0.202 427 Q C 2.545 178.556 176.000 0.018 0.000 0.982 427 Q CA 1.925 57.744 55.803 0.027 0.000 0.838 427 Q CB -0.390 28.362 28.738 0.024 0.000 0.899 427 Q HN 0.584 nan 8.270 nan 0.000 0.423 428 S N 1.241 116.949 115.700 0.013 0.000 2.372 428 S HA -0.169 4.301 4.470 0.000 0.000 0.227 428 S C 2.030 176.635 174.600 0.009 0.000 1.044 428 S CA 1.168 59.373 58.200 0.008 0.000 1.050 428 S CB -0.384 62.818 63.200 0.003 0.000 0.901 428 S HN 0.265 nan 8.310 nan 0.000 0.447 429 L N 0.684 121.914 121.223 0.011 0.000 2.012 429 L HA -0.107 4.233 4.340 0.000 0.000 0.210 429 L C 2.390 179.269 176.870 0.015 0.000 1.073 429 L CA 1.035 55.883 54.840 0.012 0.000 0.748 429 L CB -0.763 41.306 42.059 0.017 0.000 0.891 429 L HN 0.209 nan 8.230 nan 0.000 0.431 430 V N -0.407 119.518 119.914 0.019 0.000 2.407 430 V HA -0.329 3.791 4.120 0.000 0.000 0.248 430 V C 2.502 178.604 176.094 0.013 0.000 1.055 430 V CA 1.800 64.110 62.300 0.018 0.000 1.049 430 V CB -0.319 31.517 31.823 0.021 0.000 0.662 430 V HN 0.489 nan 8.190 nan 0.000 0.455 431 Q N -0.283 119.524 119.800 0.011 0.000 2.050 431 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 431 Q C 2.265 178.269 176.000 0.007 0.000 0.980 431 Q CA 1.944 57.752 55.803 0.008 0.000 0.840 431 Q CB -0.546 28.196 28.738 0.008 0.000 0.898 431 Q HN 0.667 nan 8.270 nan 0.000 0.424 432 G N -0.568 108.236 108.800 0.007 0.000 2.422 432 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 432 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 432 G C 1.366 176.269 174.900 0.006 0.000 1.146 432 G CA 1.048 46.151 45.100 0.005 0.000 0.769 432 G HN 0.286 nan 8.290 nan 0.000 0.547 433 V N 0.865 120.784 119.914 0.007 0.000 2.283 433 V HA -0.147 3.973 4.120 0.000 0.000 0.243 433 V C 3.128 179.225 176.094 0.006 0.000 1.039 433 V CA 2.296 64.601 62.300 0.007 0.000 1.016 433 V CB -1.047 30.781 31.823 0.009 0.000 0.650 433 V HN 0.379 nan 8.190 nan 0.000 0.449 434 T N 0.733 115.291 114.554 0.007 0.000 2.624 434 T HA -0.219 4.131 4.350 0.000 0.000 0.268 434 T C 1.957 176.660 174.700 0.005 0.000 1.041 434 T CA 1.885 63.988 62.100 0.006 0.000 1.159 434 T CB -0.974 67.897 68.868 0.006 0.000 0.863 434 T HN 0.620 nan 8.240 nan 0.000 0.434 435 G N 0.661 109.464 108.800 0.005 0.000 2.505 435 G HA2 0.066 4.026 3.960 0.000 0.000 0.220 435 G HA3 0.066 4.026 3.960 0.000 0.000 0.220 435 G C 1.209 176.111 174.900 0.004 0.000 1.145 435 G CA 1.239 46.341 45.100 0.004 0.000 0.761 435 G HN 1.173 nan 8.290 nan 0.000 0.571 436 G N -0.720 108.083 108.800 0.004 0.000 2.141 436 G HA2 -0.190 3.770 3.960 0.000 0.000 0.164 436 G HA3 -0.190 3.770 3.960 0.000 0.000 0.164 436 G C 0.719 175.621 174.900 0.003 0.000 1.009 436 G CA 0.208 45.311 45.100 0.004 0.000 0.677 436 G HN 0.733 nan 8.290 nan 0.000 0.508 437 I N -0.588 119.984 120.570 0.003 0.000 3.928 437 I HA 0.524 4.694 4.170 0.000 0.000 0.335 437 I C 0.838 176.957 176.117 0.003 0.000 1.325 437 I CA 0.345 61.647 61.300 0.003 0.000 1.107 437 I CB 0.186 38.187 38.000 0.002 0.000 1.014 437 I HN 0.175 nan 8.210 nan 0.000 0.400 438 M N 0.993 120.595 119.600 0.004 0.000 2.365 438 M HA 0.271 4.751 4.480 0.000 0.000 0.288 438 M C -0.655 175.648 176.300 0.005 0.000 1.152 438 M CA -0.405 54.897 55.300 0.004 0.000 0.948 438 M CB 2.922 35.524 32.600 0.004 0.000 1.729 438 M HN 0.129 nan 8.290 nan 0.000 0.487 439 S N 1.906 117.609 115.700 0.005 0.000 2.576 439 S HA 0.297 4.768 4.470 0.000 0.000 0.276 439 S C 0.633 175.236 174.600 0.006 0.000 1.339 439 S CA -0.557 57.646 58.200 0.005 0.000 1.039 439 S CB 1.592 64.795 63.200 0.005 0.000 0.902 439 S HN 0.792 nan 8.310 nan 0.000 0.516 440 K N 1.248 121.653 120.400 0.007 0.000 2.147 440 K HA -0.119 4.201 4.320 0.000 0.000 0.205 440 K C 2.067 178.673 176.600 0.009 0.000 1.049 440 K CA 1.444 57.737 56.287 0.009 0.000 0.936 440 K CB -0.148 32.358 32.500 0.009 0.000 0.722 440 K HN 0.727 nan 8.250 nan 0.000 0.446 441 E N -0.066 120.139 120.200 0.008 0.000 2.021 441 E HA -0.203 4.147 4.350 0.000 0.000 0.200 441 E C 1.976 178.580 176.600 0.007 0.000 1.015 441 E CA 2.115 58.519 56.400 0.007 0.000 0.824 441 E CB -0.141 29.562 29.700 0.006 0.000 0.762 441 E HN 0.283 nan 8.360 nan 0.000 0.454 442 T N 0.957 115.514 114.554 0.005 0.000 2.720 442 T HA -0.204 4.146 4.350 0.000 0.000 0.268 442 T C 1.941 176.643 174.700 0.004 0.000 1.037 442 T CA 1.276 63.378 62.100 0.003 0.000 1.144 442 T CB -0.322 68.548 68.868 0.002 0.000 0.864 442 T HN 0.280 nan 8.240 nan 0.000 0.444 443 A N 1.161 123.985 122.820 0.007 0.000 1.858 443 A HA -0.055 4.265 4.320 0.000 0.000 0.216 443 A C 2.631 180.223 177.584 0.014 0.000 1.190 443 A CA 1.517 53.559 52.037 0.010 0.000 0.617 443 A CB -1.134 17.874 19.000 0.013 0.000 0.827 443 A HN 0.347 nan 8.150 nan 0.000 0.443 444 V N -0.086 119.837 119.914 0.016 0.000 2.332 444 V HA -0.277 3.843 4.120 0.000 0.000 0.248 444 V C 2.997 179.100 176.094 0.016 0.000 1.055 444 V CA 2.047 64.359 62.300 0.021 0.000 1.038 444 V CB -1.195 30.640 31.823 0.019 0.000 0.651 444 V HN 0.624 nan 8.190 nan 0.000 0.450 445 A N -0.897 121.928 122.820 0.008 0.000 2.067 445 A HA -0.113 4.207 4.320 0.000 0.000 0.219 445 A C 2.232 179.812 177.584 -0.006 0.000 1.158 445 A CA 1.072 53.110 52.037 0.001 0.000 0.661 445 A CB -0.287 18.713 19.000 -0.001 0.000 0.801 445 A HN 0.378 nan 8.150 nan 0.000 0.452 446 R N -0.121 120.376 120.500 -0.006 0.000 2.312 446 R HA 0.084 4.424 4.340 0.000 0.000 0.205 446 R C 0.097 176.383 176.300 -0.023 0.000 0.904 446 R CA -0.166 55.925 56.100 -0.016 0.000 1.052 446 R CB -0.543 29.749 30.300 -0.013 0.000 1.014 446 R HN 0.473 nan 8.270 nan 0.000 0.503 447 N N 2.346 121.042 118.700 -0.005 0.000 2.452 447 N HA 0.000 4.740 4.740 0.000 0.000 0.266 447 N C -1.874 173.608 175.510 -0.045 0.000 1.209 447 N CA -1.287 51.766 53.050 0.004 0.000 0.929 447 N CB 1.534 40.057 38.487 0.060 0.000 1.063 447 N HN -0.114 nan 8.380 nan 0.000 0.472 448 P HA -0.047 nan 4.420 nan 0.000 0.220 448 P C 0.425 177.528 177.300 -0.329 0.000 1.148 448 P CA 1.188 64.107 63.100 -0.301 0.000 0.803 448 P CB 0.010 31.414 31.700 -0.494 0.000 0.782 449 F N -1.749 118.197 119.950 -0.007 0.000 2.773 449 F HA 0.072 4.599 4.527 0.000 0.000 0.304 449 F C 0.731 176.528 175.800 -0.005 0.000 1.129 449 F CA -0.108 57.889 58.000 -0.005 0.000 1.378 449 F CB 0.068 39.066 39.000 -0.003 0.000 1.095 449 F HN -0.336 nan 8.300 nan 0.000 0.565 450 V N 0.615 120.593 119.914 0.106 0.000 2.370 450 V HA 0.350 4.470 4.120 0.000 0.000 0.283 450 V C 0.703 176.815 176.094 0.030 0.000 1.023 450 V CA -0.016 62.325 62.300 0.068 0.000 0.857 450 V CB 0.886 32.740 31.823 0.052 0.000 0.985 450 V HN 0.307 nan 8.190 nan 0.000 0.443 451 Q N 3.316 123.134 119.800 0.031 0.000 1.990 451 Q HA 0.107 4.448 4.340 0.000 0.000 0.195 451 Q C 1.060 177.064 176.000 0.007 0.000 0.977 451 Q CA 1.396 57.207 55.803 0.014 0.000 0.828 451 Q CB -0.605 28.144 28.738 0.018 0.000 0.896 451 Q HN 0.952 nan 8.270 nan 0.000 0.447 452 D N 0.741 121.148 120.400 0.011 0.000 2.392 452 D HA 0.486 5.127 4.640 0.000 0.000 0.228 452 D C -2.131 174.175 176.300 0.010 0.000 1.074 452 D CA -1.040 52.964 54.000 0.007 0.000 0.838 452 D CB 1.029 41.833 40.800 0.006 0.000 1.067 452 D HN 0.241 nan 8.370 nan 0.000 0.511 453 P HA -0.053 nan 4.420 nan 0.000 0.218 453 P C 1.879 179.184 177.300 0.009 0.000 1.148 453 P CA 1.945 65.050 63.100 0.009 0.000 0.822 453 P CB 0.316 32.019 31.700 0.005 0.000 0.784 454 E N 0.224 120.428 120.200 0.007 0.000 2.051 454 E HA -0.224 4.126 4.350 0.000 0.000 0.192 454 E C 2.168 178.772 176.600 0.007 0.000 0.991 454 E CA 1.982 58.386 56.400 0.006 0.000 0.799 454 E CB -1.864 27.839 29.700 0.005 0.000 0.748 454 E HN 0.413 nan 8.360 nan 0.000 0.449 455 E N 0.047 120.252 120.200 0.008 0.000 2.110 455 E HA -0.047 4.303 4.350 0.000 0.000 0.193 455 E C 2.212 178.818 176.600 0.010 0.000 0.988 455 E CA 2.298 58.704 56.400 0.009 0.000 0.804 455 E CB -1.112 28.594 29.700 0.010 0.000 0.745 455 E HN 0.857 nan 8.360 nan 0.000 0.458 456 E N -0.192 120.016 120.200 0.013 0.000 2.112 456 E HA 0.290 4.640 4.350 0.000 0.000 0.190 456 E C 2.533 179.141 176.600 0.013 0.000 0.979 456 E CA 1.631 58.041 56.400 0.015 0.000 0.814 456 E CB -1.256 28.458 29.700 0.023 0.000 0.762 456 E HN 1.094 nan 8.360 nan 0.000 0.460 457 L N 0.516 121.746 121.223 0.011 0.000 2.083 457 L HA 0.459 4.799 4.340 0.000 0.000 0.209 457 L C 3.039 179.914 176.870 0.008 0.000 1.083 457 L CA 2.580 57.426 54.840 0.010 0.000 0.752 457 L CB -1.562 40.502 42.059 0.009 0.000 0.899 457 L HN 0.665 nan 8.230 nan 0.000 0.433 458 A N -0.317 122.507 122.820 0.007 0.000 1.930 458 A HA 0.023 4.343 4.320 0.000 0.000 0.217 458 A C 2.740 180.327 177.584 0.005 0.000 1.175 458 A CA 2.459 54.499 52.037 0.006 0.000 0.627 458 A CB -0.784 18.219 19.000 0.005 0.000 0.815 458 A HN 0.880 nan 8.150 nan 0.000 0.443 459 R N -0.588 119.915 120.500 0.006 0.000 2.081 459 R HA 0.052 4.393 4.340 0.000 0.000 0.235 459 R C 2.410 178.712 176.300 0.004 0.000 1.131 459 R CA 2.203 58.306 56.100 0.005 0.000 0.960 459 R CB -2.064 28.240 30.300 0.006 0.000 0.856 459 R HN 1.114 nan 8.270 nan 0.000 0.436 460 I N 0.453 121.026 120.570 0.006 0.000 2.493 460 I HA 0.135 4.305 4.170 0.000 0.000 0.254 460 I C 2.556 178.676 176.117 0.004 0.000 1.160 460 I CA 2.463 63.766 61.300 0.005 0.000 1.445 460 I CB -1.573 36.431 38.000 0.007 0.000 1.086 460 I HN 0.713 nan 8.210 nan 0.000 0.433 461 E N 0.695 120.898 120.200 0.004 0.000 2.076 461 E HA -0.059 4.291 4.350 0.000 0.000 0.190 461 E C 2.159 178.761 176.600 0.002 0.000 0.979 461 E CA 1.676 58.078 56.400 0.003 0.000 0.807 461 E CB -1.172 28.530 29.700 0.004 0.000 0.761 461 E HN 1.010 nan 8.360 nan 0.000 0.454 462 E N 0.185 120.386 120.200 0.002 0.000 2.268 462 E HA 0.025 4.375 4.350 0.000 0.000 0.195 462 E C 2.155 178.756 176.600 0.001 0.000 0.995 462 E CA 1.740 58.141 56.400 0.002 0.000 0.836 462 E CB -1.097 28.604 29.700 0.002 0.000 0.763 462 E HN 0.830 nan 8.360 nan 0.000 0.491 463 E N -0.700 119.501 120.200 0.001 0.000 2.072 463 E HA 0.030 4.380 4.350 0.000 0.000 0.191 463 E C 2.495 179.094 176.600 -0.000 0.000 0.985 463 E CA 2.766 59.166 56.400 -0.001 0.000 0.801 463 E CB -1.141 28.559 29.700 -0.001 0.000 0.750 463 E HN 0.946 nan 8.360 nan 0.000 0.452 464 M N 0.918 120.518 119.600 0.000 0.000 2.099 464 M HA 0.012 4.492 4.480 0.000 0.000 0.262 464 M C 2.416 178.716 176.300 0.000 0.000 1.067 464 M CA 2.715 58.015 55.300 0.001 0.000 1.124 464 M CB -2.155 30.445 32.600 0.001 0.000 1.353 464 M HN 0.852 nan 8.290 nan 0.000 0.410 465 N N 0.403 119.103 118.700 0.001 0.000 2.573 465 N HA 0.187 4.927 4.740 0.000 0.000 0.187 465 N C 1.788 177.299 175.510 0.000 0.000 1.107 465 N CA 2.676 55.727 53.050 0.001 0.000 0.918 465 N CB -0.866 37.622 38.487 0.001 0.000 0.966 465 N HN 1.033 nan 8.380 nan 0.000 0.448 466 Q N -1.316 118.484 119.800 -0.000 0.000 2.050 466 Q HA 0.478 4.819 4.340 0.000 0.000 0.200 466 Q C 1.737 177.736 176.000 -0.001 0.000 0.988 466 Q CA 1.074 56.877 55.803 -0.001 0.000 0.845 466 Q CB -1.091 27.647 28.738 -0.001 0.000 0.917 466 Q HN 1.152 nan 8.270 nan 0.000 0.481 467 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 467 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 467 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 467 Y CB 0.000 38.459 38.460 -0.003 0.000 1.050 467 Y HN 0.000 nan 8.280 nan 0.000 0.758