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 3m6m_1_B DATA FIRST_RESID 14 DATA SEQUENCE STLRIIEEPQ RDVYWIHMHA DLAXXXXRAC FSTRLVDDIT GYQTNLGQRL DATA SEQUENCE NTAGVLAPHV VLASDSDVFN LGGDLALFCQ LIREGDRARL LDYAQRCVRG DATA SEQUENCE VHAFHVGLGA RAHSIALVQG NALGGGFEAA LSCHTIIAEE GVMMGLPEVL DATA SEQUENCE FDLFPGMGAY SFMCQRISAH LAQKIMLEGN LYSAEQLLGM GLVDRVVPRG DATA SEQUENCE QGVAAVEQVI RESKRTPHAW AAMQQVREMT TAVPLEEMMR ITEIWVDTAM DATA SEQUENCE QLGEKSLRTM DRLVRAQ 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.600 174.600 0.000 0.000 1.055 14 S CA 0.000 58.202 58.200 0.003 0.000 1.107 14 S CB 0.000 63.204 63.200 0.007 0.000 0.593 15 T N 1.089 115.643 114.554 -0.000 0.000 3.085 15 T HA 0.429 4.779 4.350 -0.000 0.000 0.263 15 T C 0.517 175.193 174.700 -0.040 0.000 1.127 15 T CA 0.085 62.179 62.100 -0.011 0.000 1.103 15 T CB -0.335 68.528 68.868 -0.008 0.000 0.921 15 T HN 0.495 nan 8.240 nan 0.000 0.510 16 L N 0.845 122.048 121.223 -0.034 0.000 2.342 16 L HA 0.588 4.927 4.340 -0.000 0.000 0.271 16 L C 0.107 176.961 176.870 -0.027 0.000 1.008 16 L CA -1.230 53.584 54.840 -0.044 0.000 0.818 16 L CB 2.161 44.176 42.059 -0.073 0.000 1.296 16 L HN -0.032 nan 8.230 nan 0.000 0.427 17 R N 3.226 123.734 120.500 0.015 0.000 2.288 17 R HA 0.487 4.827 4.340 -0.000 0.000 0.326 17 R C -1.140 175.212 176.300 0.087 0.000 0.959 17 R CA -0.666 55.454 56.100 0.034 0.000 0.834 17 R CB 0.871 31.181 30.300 0.017 0.000 1.157 17 R HN 0.449 nan 8.270 nan 0.000 0.470 18 I N 6.379 126.948 120.570 -0.001 0.000 2.315 18 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 18 I C 0.045 176.224 176.117 0.102 0.000 1.006 18 I CA -0.723 60.558 61.300 -0.031 0.000 1.265 18 I CB 1.390 39.236 38.000 -0.256 0.000 1.387 18 I HN 0.502 nan 8.210 nan 0.000 0.475 19 I N 6.185 126.888 120.570 0.223 0.000 2.382 19 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 19 I C 0.269 176.592 176.117 0.345 0.000 1.002 19 I CA -0.446 60.996 61.300 0.237 0.000 1.135 19 I CB 1.238 39.345 38.000 0.178 0.000 1.288 19 I HN 0.502 nan 8.210 nan 0.000 0.448 20 E N 5.769 126.131 120.200 0.270 0.000 2.171 20 E HA 0.394 4.743 4.350 -0.000 0.000 0.271 20 E C -0.669 175.994 176.600 0.106 0.000 0.916 20 E CA -0.543 56.028 56.400 0.286 0.000 0.774 20 E CB 2.043 31.993 29.700 0.416 0.000 1.128 20 E HN 0.450 nan 8.360 nan 0.000 0.403 21 E N 3.801 123.941 120.200 -0.100 0.000 2.546 21 E HA 0.129 4.479 4.350 -0.000 0.000 0.227 21 E C -1.871 174.620 176.600 -0.181 0.000 1.009 21 E CA -1.703 54.638 56.400 -0.097 0.000 0.813 21 E CB 1.076 30.743 29.700 -0.055 0.000 1.269 21 E HN 0.309 nan 8.360 nan 0.000 0.432 22 P HA -0.209 nan 4.420 nan 0.000 0.218 22 P C 0.952 178.266 177.300 0.023 0.000 1.149 22 P CA 1.233 64.365 63.100 0.053 0.000 0.817 22 P CB 0.391 32.158 31.700 0.112 0.000 0.785 23 Q N -0.975 118.826 119.800 0.000 0.000 2.432 23 Q HA 0.004 4.344 4.340 -0.000 0.000 0.205 23 Q C 2.138 178.128 176.000 -0.017 0.000 0.945 23 Q CA 0.518 56.322 55.803 0.003 0.000 0.924 23 Q CB 0.020 28.761 28.738 0.005 0.000 1.016 23 Q HN 0.247 nan 8.270 nan 0.000 0.503 24 R N 0.257 120.725 120.500 -0.053 0.000 2.419 24 R HA 0.005 4.345 4.340 -0.000 0.000 0.235 24 R C -0.481 175.758 176.300 -0.100 0.000 0.899 24 R CA 0.146 56.203 56.100 -0.071 0.000 1.048 24 R CB 0.835 31.088 30.300 -0.079 0.000 1.182 24 R HN 0.006 nan 8.270 nan 0.000 0.544 25 D N 0.790 121.104 120.400 -0.144 0.000 2.699 25 D HA -0.135 4.505 4.640 -0.000 0.000 0.239 25 D C -1.255 174.847 176.300 -0.329 0.000 1.136 25 D CA 0.845 54.748 54.000 -0.160 0.000 0.668 25 D CB -0.963 39.900 40.800 0.105 0.000 1.060 25 D HN 0.022 nan 8.370 nan 0.000 0.429 26 V N 0.991 120.541 119.914 -0.607 0.000 2.495 26 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 26 V C -0.229 175.423 176.094 -0.738 0.000 1.031 26 V CA -0.607 61.394 62.300 -0.498 0.000 0.871 26 V CB 1.660 33.301 31.823 -0.303 0.000 0.988 26 V HN 0.041 nan 8.190 nan 0.000 0.432 27 Y N 2.375 122.595 120.300 -0.134 0.000 2.346 27 Y HA 0.529 5.078 4.550 -0.000 0.000 0.332 27 Y C -0.837 175.004 175.900 -0.099 0.000 0.985 27 Y CA -0.823 57.291 58.100 0.025 0.000 1.112 27 Y CB 1.541 40.092 38.460 0.152 0.000 1.170 27 Y HN 0.615 nan 8.280 nan 0.000 0.447 28 W N 4.801 126.186 121.300 0.141 0.000 2.391 28 W HA 0.700 5.360 4.660 -0.000 0.000 0.311 28 W C -0.780 175.678 176.519 -0.101 0.000 1.087 28 W CA -0.675 56.648 57.345 -0.036 0.000 1.209 28 W CB 0.965 30.375 29.460 -0.083 0.000 1.273 28 W HN 0.297 nan 8.180 nan 0.000 0.482 29 I N 4.035 124.622 120.570 0.029 0.000 2.359 29 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 29 I C -0.608 175.427 176.117 -0.136 0.000 1.018 29 I CA -0.963 60.324 61.300 -0.022 0.000 1.173 29 I CB 0.579 38.645 38.000 0.111 0.000 1.326 29 I HN 0.369 nan 8.210 nan 0.000 0.462 30 H N 6.420 125.519 119.070 0.048 0.000 2.597 30 H HA 0.428 4.984 4.556 -0.000 0.000 0.303 30 H C -0.128 175.152 175.328 -0.080 0.000 1.057 30 H CA -0.454 55.601 56.048 0.011 0.000 1.261 30 H CB 0.920 30.692 29.762 0.016 0.000 1.397 30 H HN 0.462 nan 8.280 nan 0.000 0.461 31 M N 1.905 121.453 119.600 -0.087 0.000 2.240 31 M HA 0.091 4.571 4.480 -0.000 0.000 0.333 31 M C 0.204 176.338 176.300 -0.276 0.000 1.110 31 M CA 0.209 55.291 55.300 -0.365 0.000 1.173 31 M CB 0.231 32.375 32.600 -0.760 0.000 1.458 31 M HN 0.913 nan 8.290 nan 0.000 0.458 32 H N -0.819 118.210 119.070 -0.068 0.000 2.819 32 H HA -0.147 4.409 4.556 -0.000 0.000 0.315 32 H C 0.773 176.080 175.328 -0.036 0.000 1.242 32 H CA 0.197 56.207 56.048 -0.063 0.000 1.157 32 H CB -1.725 27.983 29.762 -0.090 0.000 1.451 32 H HN 0.820 nan 8.280 nan 0.000 0.430 33 A N 0.829 123.668 122.820 0.031 0.000 2.015 33 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 33 A C 1.930 179.521 177.584 0.012 0.000 1.163 33 A CA 1.448 53.494 52.037 0.014 0.000 0.646 33 A CB 0.033 19.032 19.000 -0.002 0.000 0.806 33 A HN 0.619 nan 8.150 nan 0.000 0.448 34 D N -0.899 119.513 120.400 0.020 0.000 2.491 34 D HA 0.181 4.820 4.640 -0.000 0.000 0.228 34 D C 0.027 176.337 176.300 0.016 0.000 1.183 34 D CA -0.309 53.699 54.000 0.013 0.000 0.827 34 D CB -0.265 40.542 40.800 0.011 0.000 0.989 34 D HN 0.153 nan 8.370 nan 0.000 0.494 35 L N 1.019 122.255 121.223 0.021 0.000 2.919 35 L HA 0.466 4.806 4.340 -0.000 0.000 0.242 35 L C 0.388 177.254 176.870 -0.007 0.000 1.366 35 L CA -0.020 54.823 54.840 0.005 0.000 1.212 35 L CB -0.746 41.312 42.059 -0.002 0.000 1.604 35 L HN 0.308 nan 8.230 nan 0.000 0.433 42 A N 2.594 125.261 122.820 -0.255 0.000 3.118 42 A HA 0.347 4.666 4.320 -0.000 0.000 0.256 42 A C 0.410 177.776 177.584 -0.363 0.000 1.667 42 A CA -0.329 51.348 52.037 -0.600 0.000 1.338 42 A CB -0.824 17.680 19.000 -0.826 0.000 1.127 42 A HN 0.722 nan 8.150 nan 0.000 0.634 43 C N -2.447 116.793 119.300 -0.101 0.000 2.822 43 C HA 0.844 5.304 4.460 -0.000 0.000 0.341 43 C C -0.065 174.928 174.990 0.005 0.000 1.301 43 C CA -1.357 57.640 59.018 -0.036 0.000 1.706 43 C CB 0.122 27.858 27.740 -0.006 0.000 2.178 43 C HN 0.473 nan 8.230 nan 0.000 0.481 44 F N 3.160 123.203 119.950 0.155 0.000 2.651 44 F HA 0.314 4.840 4.527 -0.000 0.000 0.347 44 F C 1.554 177.474 175.800 0.201 0.000 1.284 44 F CA 0.336 58.427 58.000 0.152 0.000 1.175 44 F CB -0.427 38.661 39.000 0.146 0.000 1.542 44 F HN 0.791 nan 8.300 nan 0.000 0.661 45 S N 0.042 115.912 115.700 0.283 0.000 2.614 45 S HA 0.131 4.600 4.470 -0.000 0.000 0.265 45 S C 1.433 176.210 174.600 0.295 0.000 1.303 45 S CA -0.479 57.865 58.200 0.241 0.000 1.000 45 S CB 1.129 64.405 63.200 0.127 0.000 0.935 45 S HN 0.490 nan 8.310 nan 0.000 0.551 46 T N 1.681 116.408 114.554 0.288 0.000 2.699 46 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 46 T C 1.950 176.737 174.700 0.145 0.000 1.036 46 T CA 1.784 64.031 62.100 0.246 0.000 1.147 46 T CB -0.361 68.639 68.868 0.219 0.000 0.862 46 T HN 0.598 nan 8.240 nan 0.000 0.446 47 R N 0.120 120.691 120.500 0.118 0.000 2.073 47 R HA -0.022 4.318 4.340 -0.000 0.000 0.234 47 R C 2.412 178.761 176.300 0.081 0.000 1.134 47 R CA 1.109 57.259 56.100 0.083 0.000 0.952 47 R CB -0.588 29.751 30.300 0.065 0.000 0.850 47 R HN 0.232 nan 8.270 nan 0.000 0.433 48 L N 0.617 121.901 121.223 0.102 0.000 2.046 48 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 48 L C 2.021 178.974 176.870 0.139 0.000 1.077 48 L CA 1.557 56.455 54.840 0.097 0.000 0.747 48 L CB -0.266 41.843 42.059 0.084 0.000 0.896 48 L HN -0.072 nan 8.230 nan 0.000 0.432 49 V N -0.173 119.834 119.914 0.156 0.000 2.295 49 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 49 V C 2.279 178.388 176.094 0.026 0.000 1.049 49 V CA 1.967 64.308 62.300 0.069 0.000 1.024 49 V CB -0.828 30.961 31.823 -0.056 0.000 0.648 49 V HN 0.434 nan 8.190 nan 0.000 0.447 50 D N 0.024 120.445 120.400 0.036 0.000 2.144 50 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 50 D C 1.902 178.225 176.300 0.038 0.000 0.984 50 D CA 1.360 55.377 54.000 0.028 0.000 0.834 50 D CB -0.311 40.511 40.800 0.037 0.000 0.955 50 D HN 0.426 nan 8.370 nan 0.000 0.465 51 D N 0.175 120.606 120.400 0.052 0.000 2.117 51 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 51 D C 2.323 178.675 176.300 0.087 0.000 0.982 51 D CA 0.309 54.345 54.000 0.060 0.000 0.828 51 D CB -0.160 40.666 40.800 0.043 0.000 0.967 51 D HN 0.268 nan 8.370 nan 0.000 0.464 52 I N 1.096 121.718 120.570 0.086 0.000 2.142 52 I HA -0.260 3.909 4.170 -0.000 0.000 0.240 52 I C 2.604 178.745 176.117 0.040 0.000 1.078 52 I CA 1.656 63.020 61.300 0.106 0.000 1.343 52 I CB -0.588 37.494 38.000 0.138 0.000 1.046 52 I HN 0.095 nan 8.210 nan 0.000 0.405 53 T N -1.103 113.443 114.554 -0.014 0.000 2.720 53 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 53 T C 2.005 176.682 174.700 -0.038 0.000 1.037 53 T CA 1.233 63.295 62.100 -0.062 0.000 1.144 53 T CB -1.298 67.532 68.868 -0.065 0.000 0.864 53 T HN 0.446 nan 8.240 nan 0.000 0.444 54 G N -0.216 108.589 108.800 0.008 0.000 2.418 54 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 54 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 54 G C 1.392 176.317 174.900 0.042 0.000 1.158 54 G CA 0.800 45.913 45.100 0.022 0.000 0.771 54 G HN 0.582 nan 8.290 nan 0.000 0.545 55 Y N 1.018 121.294 120.300 -0.040 0.000 2.220 55 Y HA -0.006 4.543 4.550 -0.000 0.000 0.291 55 Y C 3.008 178.860 175.900 -0.080 0.000 1.129 55 Y CA 1.764 59.839 58.100 -0.042 0.000 1.161 55 Y CB -0.207 38.247 38.460 -0.011 0.000 0.997 55 Y HN 0.277 nan 8.280 nan 0.000 0.522 56 Q N -0.708 118.986 119.800 -0.177 0.000 2.061 56 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 56 Q C 2.097 177.929 176.000 -0.280 0.000 0.984 56 Q CA 2.545 58.173 55.803 -0.292 0.000 0.846 56 Q CB -0.336 28.233 28.738 -0.282 0.000 0.902 56 Q HN 0.426 nan 8.270 nan 0.000 0.421 57 T N 0.907 115.345 114.554 -0.192 0.000 2.746 57 T HA -0.171 4.178 4.350 -0.000 0.000 0.267 57 T C 1.544 176.139 174.700 -0.174 0.000 1.039 57 T CA 1.320 63.330 62.100 -0.150 0.000 1.142 57 T CB -0.371 68.440 68.868 -0.095 0.000 0.866 57 T HN 0.364 nan 8.240 nan 0.000 0.444 58 N N 0.893 119.475 118.700 -0.197 0.000 2.058 58 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 58 N C 2.050 177.386 175.510 -0.290 0.000 1.037 58 N CA 1.219 54.152 53.050 -0.195 0.000 0.848 58 N CB -0.232 38.174 38.487 -0.135 0.000 1.021 58 N HN 0.218 nan 8.380 nan 0.000 0.422 59 L N 1.285 122.197 121.223 -0.518 0.000 2.056 59 L HA 0.042 4.382 4.340 -0.000 0.000 0.207 59 L C 2.336 178.974 176.870 -0.386 0.000 1.078 59 L CA 1.983 56.472 54.840 -0.585 0.000 0.749 59 L CB -1.112 40.366 42.059 -0.967 0.000 0.901 59 L HN 0.211 nan 8.230 nan 0.000 0.433 60 G N -1.460 107.152 108.800 -0.312 0.000 2.418 60 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 60 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 60 G C 1.474 176.286 174.900 -0.146 0.000 1.158 60 G CA 0.761 45.740 45.100 -0.200 0.000 0.771 60 G HN 0.533 nan 8.290 nan 0.000 0.545 61 Q N -0.329 119.387 119.800 -0.140 0.000 2.119 61 Q HA 0.004 4.344 4.340 -0.000 0.000 0.201 61 Q C 2.835 178.782 176.000 -0.088 0.000 0.972 61 Q CA 0.730 56.475 55.803 -0.097 0.000 0.847 61 Q CB -0.103 28.585 28.738 -0.084 0.000 0.903 61 Q HN 0.397 nan 8.270 nan 0.000 0.433 62 R N 0.226 120.657 120.500 -0.115 0.000 2.092 62 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 62 R C 2.265 178.519 176.300 -0.076 0.000 1.119 62 R CA 0.921 56.967 56.100 -0.091 0.000 0.970 62 R CB -0.189 30.045 30.300 -0.111 0.000 0.864 62 R HN 0.244 nan 8.270 nan 0.000 0.440 63 L N 0.618 121.776 121.223 -0.107 0.000 2.109 63 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 63 L C 1.900 178.748 176.870 -0.037 0.000 1.086 63 L CA 0.881 55.681 54.840 -0.066 0.000 0.760 63 L CB -0.401 41.603 42.059 -0.091 0.000 0.910 63 L HN 0.168 nan 8.230 nan 0.000 0.437 64 N N -0.284 118.388 118.700 -0.047 0.000 2.106 64 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 64 N C 1.981 177.479 175.510 -0.021 0.000 1.029 64 N CA 2.075 55.106 53.050 -0.031 0.000 0.848 64 N CB -0.546 37.919 38.487 -0.037 0.000 1.007 64 N HN 0.404 nan 8.380 nan 0.000 0.423 65 T N -1.677 112.862 114.554 -0.024 0.000 2.951 65 T HA 0.113 4.463 4.350 -0.000 0.000 0.268 65 T C 1.768 176.465 174.700 -0.005 0.000 1.073 65 T CA 1.027 63.118 62.100 -0.015 0.000 1.134 65 T CB -0.197 68.661 68.868 -0.017 0.000 0.884 65 T HN 0.160 nan 8.240 nan 0.000 0.479 66 A N 0.932 123.750 122.820 -0.003 0.000 2.251 66 A HA 0.586 4.906 4.320 -0.000 0.000 0.209 66 A C 1.956 179.547 177.584 0.012 0.000 1.187 66 A CA 0.455 52.497 52.037 0.009 0.000 0.823 66 A CB -1.087 17.924 19.000 0.018 0.000 0.846 66 A HN 1.279 nan 8.150 nan 0.000 0.486 67 G N -0.413 108.391 108.800 0.006 0.000 2.273 67 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.280 67 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.280 67 G C 0.145 175.052 174.900 0.012 0.000 1.047 67 G CA 0.270 45.375 45.100 0.008 0.000 0.869 67 G HN 0.735 nan 8.290 nan 0.000 0.502 68 V N 0.419 120.343 119.914 0.017 0.000 2.529 68 V HA 0.330 4.450 4.120 -0.000 0.000 0.292 68 V C 0.878 176.983 176.094 0.018 0.000 1.028 68 V CA -0.169 62.148 62.300 0.029 0.000 1.074 68 V CB 1.447 33.304 31.823 0.058 0.000 0.958 68 V HN 0.456 nan 8.190 nan 0.000 0.481 69 L N 5.835 127.059 121.223 0.001 0.000 2.265 69 L HA 0.681 5.021 4.340 -0.000 0.000 0.288 69 L C 0.773 177.647 176.870 0.007 0.000 1.058 69 L CA 0.654 55.480 54.840 -0.024 0.000 0.809 69 L CB 0.601 42.589 42.059 -0.119 0.000 1.179 69 L HN 1.006 nan 8.230 nan 0.000 0.429 70 A N 4.889 127.740 122.820 0.052 0.000 2.519 70 A HA -0.117 4.203 4.320 -0.000 0.000 0.297 70 A C -2.226 175.338 177.584 -0.034 0.000 1.472 70 A CA 0.236 52.310 52.037 0.062 0.000 0.739 70 A CB -2.243 16.814 19.000 0.095 0.000 1.096 70 A HN 0.549 nan 8.150 nan 0.000 0.414 71 P HA 0.377 nan 4.420 nan 0.000 0.272 71 P C -0.287 176.970 177.300 -0.072 0.000 1.240 71 P CA 0.252 63.405 63.100 0.089 0.000 0.791 71 P CB 0.405 32.206 31.700 0.169 0.000 0.978 72 H N -1.152 117.912 119.070 -0.010 0.000 2.505 72 H HA 0.463 5.019 4.556 -0.000 0.000 0.338 72 H C -0.568 174.725 175.328 -0.058 0.000 1.057 72 H CA -0.662 55.314 56.048 -0.120 0.000 1.202 72 H CB 1.201 30.788 29.762 -0.292 0.000 1.466 72 H HN -0.021 nan 8.280 nan 0.000 0.499 73 V N 4.607 124.535 119.914 0.024 0.000 2.448 73 V HA 0.342 4.461 4.120 -0.000 0.000 0.295 73 V C -0.471 175.568 176.094 -0.091 0.000 1.025 73 V CA -0.811 61.522 62.300 0.055 0.000 0.859 73 V CB 1.785 33.719 31.823 0.186 0.000 0.988 73 V HN 0.493 nan 8.190 nan 0.000 0.431 74 V N 5.843 125.632 119.914 -0.208 0.000 2.417 74 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 74 V C -0.404 175.620 176.094 -0.117 0.000 1.024 74 V CA -0.621 61.511 62.300 -0.279 0.000 0.861 74 V CB 1.714 33.154 31.823 -0.638 0.000 0.985 74 V HN 0.675 nan 8.190 nan 0.000 0.436 75 L N 5.464 126.610 121.223 -0.128 0.000 2.255 75 L HA 0.859 5.199 4.340 -0.000 0.000 0.289 75 L C 0.177 177.116 176.870 0.115 0.000 1.046 75 L CA 0.407 55.202 54.840 -0.074 0.000 0.816 75 L CB 0.530 42.411 42.059 -0.297 0.000 1.197 75 L HN 0.832 nan 8.230 nan 0.000 0.427 76 A N 3.300 126.165 122.820 0.074 0.000 2.475 76 A HA 0.912 5.232 4.320 -0.000 0.000 0.281 76 A C -1.003 176.642 177.584 0.102 0.000 1.263 76 A CA -0.452 51.701 52.037 0.193 0.000 0.776 76 A CB 1.700 20.792 19.000 0.154 0.000 1.347 76 A HN 0.590 nan 8.150 nan 0.000 0.443 77 S N -1.354 114.473 115.700 0.211 0.000 2.541 77 S HA 0.503 4.972 4.470 -0.000 0.000 0.280 77 S C -0.942 173.777 174.600 0.198 0.000 1.112 77 S CA -0.502 57.784 58.200 0.143 0.000 0.925 77 S CB 1.505 64.767 63.200 0.102 0.000 1.067 77 S HN 0.502 nan 8.310 nan 0.000 0.479 78 D N 1.602 122.091 120.400 0.148 0.000 2.350 78 D HA 0.189 4.828 4.640 -0.000 0.000 0.213 78 D C 0.739 177.071 176.300 0.054 0.000 1.031 78 D CA 0.420 54.462 54.000 0.070 0.000 0.861 78 D CB 0.565 41.377 40.800 0.019 0.000 0.926 78 D HN 0.373 nan 8.370 nan 0.000 0.520 79 S N 0.503 116.249 115.700 0.077 0.000 2.681 79 S HA 0.069 4.539 4.470 -0.000 0.000 0.270 79 S C 0.858 175.470 174.600 0.020 0.000 1.209 79 S CA -0.546 57.660 58.200 0.011 0.000 0.988 79 S CB 1.044 64.191 63.200 -0.089 0.000 1.006 79 S HN 0.054 nan 8.310 nan 0.000 0.558 80 D N 0.398 120.795 120.400 -0.006 0.000 2.363 80 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 80 D C 0.922 177.237 176.300 0.024 0.000 0.994 80 D CA 0.408 54.414 54.000 0.010 0.000 0.890 80 D CB -0.782 40.016 40.800 -0.003 0.000 0.906 80 D HN 0.304 nan 8.370 nan 0.000 0.530 81 V N -3.943 115.976 119.914 0.009 0.000 2.994 81 V HA 0.481 4.600 4.120 -0.000 0.000 0.318 81 V C 0.830 176.991 176.094 0.112 0.000 1.085 81 V CA -1.158 61.170 62.300 0.047 0.000 0.998 81 V CB 1.548 33.370 31.823 -0.001 0.000 1.063 81 V HN -0.095 nan 8.190 nan 0.000 0.447 82 F N 1.110 121.077 119.950 0.028 0.000 2.074 82 F HA 0.343 4.870 4.527 -0.000 0.000 0.290 82 F C 0.904 176.762 175.800 0.097 0.000 1.118 82 F CA 1.749 59.791 58.000 0.070 0.000 1.199 82 F CB 0.242 39.286 39.000 0.074 0.000 1.012 82 F HN 0.794 nan 8.300 nan 0.000 0.472 83 N N -0.310 118.442 118.700 0.087 0.000 2.827 83 N HA 0.104 4.844 4.740 -0.000 0.000 0.248 83 N C -0.682 174.868 175.510 0.067 0.000 1.074 83 N CA -0.211 52.801 53.050 -0.064 0.000 1.042 83 N CB 0.846 39.130 38.487 -0.339 0.000 1.684 83 N HN 0.217 nan 8.380 nan 0.000 0.542 84 L N 2.240 123.464 121.223 0.001 0.000 2.592 84 L HA 0.346 4.686 4.340 -0.000 0.000 0.227 84 L C 1.428 178.392 176.870 0.155 0.000 1.127 84 L CA 0.571 55.455 54.840 0.074 0.000 0.884 84 L CB -0.663 41.405 42.059 0.015 0.000 1.065 84 L HN 0.881 nan 8.230 nan 0.000 0.457 85 G N -0.136 108.785 108.800 0.201 0.000 2.418 85 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.206 85 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.206 85 G C 0.112 175.254 174.900 0.403 0.000 1.202 85 G CA -0.613 44.711 45.100 0.372 0.000 1.061 85 G HN 0.315 nan 8.290 nan 0.000 0.563 86 G N -0.328 108.722 108.800 0.418 0.000 2.544 86 G HA2 0.425 4.385 3.960 -0.000 0.000 0.242 86 G HA3 0.425 4.385 3.960 -0.000 0.000 0.242 86 G C -0.124 174.672 174.900 -0.173 0.000 1.247 86 G CA 0.827 46.131 45.100 0.340 0.000 0.840 86 G HN 0.753 nan 8.290 nan 0.000 0.578 87 D N 1.618 121.748 120.400 -0.449 0.000 2.441 87 D HA 0.050 4.689 4.640 -0.000 0.000 0.243 87 D C 1.762 177.410 176.300 -1.087 0.000 1.257 87 D CA -0.144 53.517 54.000 -0.564 0.000 1.027 87 D CB 0.215 40.810 40.800 -0.342 0.000 1.084 87 D HN 0.245 nan 8.370 nan 0.000 0.514 88 L N 2.539 123.337 121.223 -0.709 0.000 2.083 88 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 88 L C 2.449 179.128 176.870 -0.318 0.000 1.083 88 L CA 1.075 55.594 54.840 -0.536 0.000 0.752 88 L CB -0.417 41.462 42.059 -0.300 0.000 0.899 88 L HN 0.357 nan 8.230 nan 0.000 0.433 89 A N 0.231 122.897 122.820 -0.256 0.000 1.933 89 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 89 A C 2.247 179.753 177.584 -0.130 0.000 1.175 89 A CA 1.642 53.588 52.037 -0.153 0.000 0.628 89 A CB -0.586 18.344 19.000 -0.118 0.000 0.814 89 A HN 0.337 nan 8.150 nan 0.000 0.444 90 L N -1.407 119.696 121.223 -0.200 0.000 2.056 90 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 90 L C 2.141 179.020 176.870 0.016 0.000 1.078 90 L CA 1.727 56.490 54.840 -0.128 0.000 0.749 90 L CB -0.591 41.340 42.059 -0.213 0.000 0.901 90 L HN 0.323 nan 8.230 nan 0.000 0.433 91 F N -0.480 119.385 119.950 -0.142 0.000 2.069 91 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 91 F C 2.791 178.526 175.800 -0.109 0.000 1.113 91 F CA 1.000 58.930 58.000 -0.118 0.000 1.214 91 F CB -1.922 37.019 39.000 -0.099 0.000 0.978 91 F HN 0.178 nan 8.300 nan 0.000 0.474 92 C N -0.280 119.068 119.300 0.081 0.000 2.398 92 C HA -0.250 4.210 4.460 -0.000 0.000 0.276 92 C C 2.881 177.872 174.990 0.002 0.000 1.222 92 C CA 1.424 60.444 59.018 0.005 0.000 1.746 92 C CB -1.345 26.373 27.740 -0.037 0.000 2.039 92 C HN 0.541 nan 8.230 nan 0.000 0.470 93 Q N 0.059 119.861 119.800 0.003 0.000 2.046 93 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 93 Q C 2.166 178.172 176.000 0.009 0.000 0.975 93 Q CA 1.438 57.242 55.803 0.001 0.000 0.836 93 Q CB -0.134 28.602 28.738 -0.004 0.000 0.896 93 Q HN 0.673 nan 8.270 nan 0.000 0.428 94 L N 0.128 121.366 121.223 0.025 0.000 2.093 94 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 94 L C 2.318 179.189 176.870 0.002 0.000 1.085 94 L CA 0.686 55.540 54.840 0.023 0.000 0.755 94 L CB -0.312 41.774 42.059 0.045 0.000 0.904 94 L HN 0.294 nan 8.230 nan 0.000 0.435 95 I N -0.468 120.097 120.570 -0.009 0.000 2.252 95 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 95 I C 2.737 178.841 176.117 -0.022 0.000 1.102 95 I CA 1.216 62.496 61.300 -0.033 0.000 1.385 95 I CB -0.259 37.710 38.000 -0.051 0.000 1.064 95 I HN 0.152 nan 8.210 nan 0.000 0.414 96 R N 0.563 121.055 120.500 -0.013 0.000 2.115 96 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 96 R C 1.867 178.163 176.300 -0.007 0.000 1.111 96 R CA 1.161 57.254 56.100 -0.011 0.000 0.976 96 R CB -0.170 30.124 30.300 -0.010 0.000 0.870 96 R HN 0.456 nan 8.270 nan 0.000 0.445 97 E N -0.764 119.434 120.200 -0.004 0.000 2.442 97 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 97 E C 0.719 177.319 176.600 -0.000 0.000 1.030 97 E CA 0.356 56.756 56.400 -0.000 0.000 0.869 97 E CB 0.506 30.209 29.700 0.005 0.000 0.857 97 E HN 0.495 nan 8.360 nan 0.000 0.505 98 G N 2.588 111.385 108.800 -0.005 0.000 2.160 98 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 98 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 98 G C -0.086 174.814 174.900 0.000 0.000 1.008 98 G CA 0.360 45.456 45.100 -0.006 0.000 0.724 98 G HN 0.249 nan 8.290 nan 0.000 0.514 99 D N 0.065 120.469 120.400 0.006 0.000 2.558 99 D HA 0.237 4.877 4.640 -0.000 0.000 0.221 99 D C 1.638 177.952 176.300 0.023 0.000 1.143 99 D CA -0.498 53.513 54.000 0.018 0.000 1.010 99 D CB 0.042 40.857 40.800 0.025 0.000 1.068 99 D HN 0.472 nan 8.370 nan 0.000 0.511 100 R N 2.193 122.704 120.500 0.018 0.000 2.081 100 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 100 R C 1.811 178.139 176.300 0.047 0.000 1.131 100 R CA 1.434 57.548 56.100 0.023 0.000 0.960 100 R CB 0.065 30.373 30.300 0.015 0.000 0.856 100 R HN 0.369 nan 8.270 nan 0.000 0.436 101 A N 1.090 123.936 122.820 0.043 0.000 1.883 101 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 101 A C 2.190 179.817 177.584 0.071 0.000 1.186 101 A CA 1.801 53.868 52.037 0.051 0.000 0.624 101 A CB -0.549 18.474 19.000 0.039 0.000 0.822 101 A HN 0.406 nan 8.150 nan 0.000 0.444 102 R N -1.139 119.406 120.500 0.075 0.000 2.115 102 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 102 R C 1.925 178.316 176.300 0.151 0.000 1.100 102 R CA 1.199 57.360 56.100 0.101 0.000 0.980 102 R CB -0.366 29.985 30.300 0.084 0.000 0.875 102 R HN 0.406 nan 8.270 nan 0.000 0.445 103 L N 0.477 121.783 121.223 0.138 0.000 2.093 103 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 103 L C 1.894 178.921 176.870 0.261 0.000 1.085 103 L CA 1.379 56.335 54.840 0.195 0.000 0.755 103 L CB -0.548 41.574 42.059 0.104 0.000 0.904 103 L HN 0.313 nan 8.230 nan 0.000 0.435 104 L N -0.332 120.998 121.223 0.178 0.000 2.046 104 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 104 L C 2.129 179.081 176.870 0.136 0.000 1.077 104 L CA 2.257 57.192 54.840 0.157 0.000 0.747 104 L CB -0.899 41.221 42.059 0.101 0.000 0.896 104 L HN 0.462 nan 8.230 nan 0.000 0.432 105 D N -1.928 118.550 120.400 0.130 0.000 2.104 105 D HA -0.334 4.306 4.640 -0.000 0.000 0.194 105 D C 2.154 178.529 176.300 0.126 0.000 0.994 105 D CA 1.811 55.874 54.000 0.106 0.000 0.830 105 D CB -0.346 40.515 40.800 0.102 0.000 0.959 105 D HN 0.537 nan 8.370 nan 0.000 0.452 106 Y N 0.531 120.878 120.300 0.079 0.000 2.145 106 Y HA -0.162 4.388 4.550 -0.000 0.000 0.286 106 Y C 2.142 178.062 175.900 0.034 0.000 1.145 106 Y CA 2.087 60.242 58.100 0.091 0.000 1.148 106 Y CB -0.589 37.981 38.460 0.183 0.000 0.981 106 Y HN 0.040 nan 8.280 nan 0.000 0.507 107 A N 0.294 123.207 122.820 0.155 0.000 1.902 107 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 107 A C 2.104 179.582 177.584 -0.177 0.000 1.181 107 A CA 1.936 53.920 52.037 -0.088 0.000 0.623 107 A CB -0.761 18.247 19.000 0.013 0.000 0.818 107 A HN 0.695 nan 8.150 nan 0.000 0.443 108 Q N -0.851 118.900 119.800 -0.082 0.000 2.119 108 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 108 Q C 2.322 178.245 176.000 -0.128 0.000 0.972 108 Q CA 1.364 57.114 55.803 -0.089 0.000 0.847 108 Q CB -0.138 28.578 28.738 -0.037 0.000 0.903 108 Q HN 0.614 nan 8.270 nan 0.000 0.433 109 R N -0.412 119.998 120.500 -0.151 0.000 2.115 109 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 109 R C 2.359 178.510 176.300 -0.249 0.000 1.111 109 R CA 1.051 57.049 56.100 -0.170 0.000 0.976 109 R CB -0.226 29.987 30.300 -0.145 0.000 0.870 109 R HN 0.290 nan 8.270 nan 0.000 0.445 110 C N -0.104 118.969 119.300 -0.378 0.000 2.446 110 C HA -0.042 4.417 4.460 -0.000 0.000 0.277 110 C C 2.656 177.475 174.990 -0.284 0.000 1.275 110 C CA 0.360 59.118 59.018 -0.433 0.000 1.727 110 C CB -0.557 26.845 27.740 -0.563 0.000 2.010 110 C HN 0.277 nan 8.230 nan 0.000 0.486 111 V N 0.881 120.663 119.914 -0.221 0.000 2.295 111 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 111 V C 2.610 178.671 176.094 -0.054 0.000 1.049 111 V CA 1.879 64.103 62.300 -0.128 0.000 1.024 111 V CB -0.625 31.117 31.823 -0.135 0.000 0.648 111 V HN 0.506 nan 8.190 nan 0.000 0.447 112 R N -0.070 120.380 120.500 -0.082 0.000 2.105 112 R HA -0.126 4.214 4.340 -0.000 0.000 0.239 112 R C 2.450 178.714 176.300 -0.060 0.000 1.135 112 R CA 1.477 57.549 56.100 -0.047 0.000 0.967 112 R CB -0.855 29.403 30.300 -0.070 0.000 0.861 112 R HN 0.608 nan 8.270 nan 0.000 0.442 113 G N 0.758 109.488 108.800 -0.116 0.000 2.433 113 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 113 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 113 G C 1.507 176.342 174.900 -0.108 0.000 1.186 113 G CA 1.271 46.275 45.100 -0.159 0.000 0.779 113 G HN 0.315 nan 8.290 nan 0.000 0.543 114 V N -2.420 117.512 119.914 0.031 0.000 2.548 114 V HA -0.052 4.068 4.120 -0.000 0.000 0.249 114 V C 2.309 178.561 176.094 0.262 0.000 1.055 114 V CA 2.233 64.660 62.300 0.212 0.000 1.065 114 V CB -0.857 31.105 31.823 0.231 0.000 0.681 114 V HN 0.499 nan 8.190 nan 0.000 0.462 115 H N 1.223 120.378 119.070 0.142 0.000 2.389 115 H HA -0.017 4.539 4.556 -0.000 0.000 0.299 115 H C 2.271 177.668 175.328 0.115 0.000 1.081 115 H CA 1.734 57.893 56.048 0.184 0.000 1.345 115 H CB 0.128 29.948 29.762 0.095 0.000 1.393 115 H HN 0.518 nan 8.280 nan 0.000 0.520 116 A N 0.664 123.469 122.820 -0.025 0.000 1.902 116 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 116 A C 2.150 179.616 177.584 -0.197 0.000 1.181 116 A CA 1.287 53.223 52.037 -0.167 0.000 0.623 116 A CB -1.028 17.808 19.000 -0.273 0.000 0.818 116 A HN 0.339 nan 8.150 nan 0.000 0.443 117 F N -0.721 119.188 119.950 -0.069 0.000 2.171 117 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 117 F C 2.248 177.899 175.800 -0.248 0.000 1.090 117 F CA 1.577 59.490 58.000 -0.145 0.000 1.293 117 F CB -1.029 37.880 39.000 -0.151 0.000 1.013 117 F HN 0.502 nan 8.300 nan 0.000 0.486 118 H N 0.010 119.008 119.070 -0.118 0.000 2.387 118 H HA -0.075 4.480 4.556 -0.000 0.000 0.299 118 H C 1.755 177.090 175.328 0.011 0.000 1.090 118 H CA 1.853 57.813 56.048 -0.147 0.000 1.332 118 H CB -0.048 29.673 29.762 -0.069 0.000 1.386 118 H HN 0.061 nan 8.280 nan 0.000 0.516 119 V N -2.790 117.038 119.914 -0.144 0.000 3.444 119 V HA 0.436 4.556 4.120 -0.000 0.000 0.308 119 V C 1.326 177.415 176.094 -0.009 0.000 1.371 119 V CA 0.319 62.539 62.300 -0.132 0.000 1.141 119 V CB -0.288 31.425 31.823 -0.183 0.000 1.037 119 V HN 0.594 nan 8.190 nan 0.000 0.433 120 G N 1.124 109.978 108.800 0.091 0.000 2.272 120 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.280 120 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.280 120 G C 0.231 175.153 174.900 0.036 0.000 1.067 120 G CA 0.205 45.399 45.100 0.157 0.000 0.902 120 G HN 1.081 nan 8.290 nan 0.000 0.500 121 L N -2.628 118.569 121.223 -0.043 0.000 4.625 121 L HA -0.170 4.170 4.340 -0.000 0.000 0.428 121 L C 2.194 179.017 176.870 -0.077 0.000 1.129 121 L CA 2.413 57.192 54.840 -0.102 0.000 0.978 121 L CB -1.501 40.482 42.059 -0.127 0.000 2.043 121 L HN 2.340 nan 8.230 nan 0.000 0.847 122 G N -1.955 106.817 108.800 -0.047 0.000 2.155 122 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.257 122 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.257 122 G C 0.622 175.502 174.900 -0.033 0.000 0.983 122 G CA 0.591 45.670 45.100 -0.036 0.000 0.676 122 G HN 1.593 nan 8.290 nan 0.000 0.528 123 A N -0.425 122.380 122.820 -0.026 0.000 2.609 123 A HA 0.654 4.974 4.320 -0.000 0.000 0.286 123 A C 1.292 178.888 177.584 0.020 0.000 1.138 123 A CA 0.959 52.987 52.037 -0.015 0.000 0.960 123 A CB 0.207 19.185 19.000 -0.036 0.000 1.208 123 A HN 1.069 nan 8.150 nan 0.000 0.541 124 R N -1.256 119.261 120.500 0.028 0.000 3.525 124 R HA -0.199 4.141 4.340 -0.000 0.000 0.276 124 R C 0.474 176.904 176.300 0.217 0.000 1.116 124 R CA 0.427 56.563 56.100 0.060 0.000 0.745 124 R CB -2.395 27.909 30.300 0.007 0.000 1.185 124 R HN 0.844 nan 8.270 nan 0.000 0.454 125 A N 0.232 123.171 122.820 0.200 0.000 2.332 125 A HA 0.239 4.558 4.320 -0.000 0.000 0.258 125 A C -0.063 177.742 177.584 0.369 0.000 1.087 125 A CA -0.175 51.976 52.037 0.190 0.000 0.802 125 A CB 0.224 19.291 19.000 0.112 0.000 1.042 125 A HN 0.456 nan 8.150 nan 0.000 0.489 126 H N 1.154 120.114 119.070 -0.183 0.000 2.705 126 H HA 0.387 4.942 4.556 -0.000 0.000 0.291 126 H C -0.454 174.831 175.328 -0.071 0.000 1.085 126 H CA -0.344 55.508 56.048 -0.327 0.000 1.357 126 H CB 0.419 29.310 29.762 -1.452 0.000 1.419 126 H HN 0.551 nan 8.280 nan 0.000 0.462 127 S N 6.169 122.139 115.700 0.450 0.000 2.475 127 S HA 0.297 4.766 4.470 -0.000 0.000 0.281 127 S C -0.170 174.450 174.600 0.034 0.000 1.198 127 S CA -0.536 57.708 58.200 0.074 0.000 1.063 127 S CB 0.356 63.451 63.200 -0.174 0.000 0.972 127 S HN 0.517 nan 8.310 nan 0.000 0.486 128 I N 2.635 123.141 120.570 -0.106 0.000 2.418 128 I HA 0.461 4.630 4.170 -0.000 0.000 0.287 128 I C 0.009 176.028 176.117 -0.164 0.000 1.008 128 I CA -0.750 60.467 61.300 -0.137 0.000 1.104 128 I CB 1.655 39.520 38.000 -0.225 0.000 1.264 128 I HN 0.610 nan 8.210 nan 0.000 0.438 129 A N 6.866 129.600 122.820 -0.143 0.000 2.276 129 A HA 0.607 4.927 4.320 -0.000 0.000 0.300 129 A C -0.794 176.726 177.584 -0.108 0.000 1.235 129 A CA -0.355 51.602 52.037 -0.134 0.000 0.867 129 A CB 0.587 19.476 19.000 -0.186 0.000 1.137 129 A HN 0.604 nan 8.150 nan 0.000 0.527 130 L N 4.630 125.844 121.223 -0.014 0.000 2.264 130 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 130 L C -0.823 176.047 176.870 0.000 0.000 1.039 130 L CA -0.037 54.819 54.840 0.026 0.000 0.829 130 L CB 1.203 43.348 42.059 0.142 0.000 1.211 130 L HN 0.342 nan 8.230 nan 0.000 0.427 131 V N 6.249 126.063 119.914 -0.167 0.000 2.294 131 V HA 0.329 4.449 4.120 -0.000 0.000 0.272 131 V C 0.561 176.633 176.094 -0.037 0.000 1.027 131 V CA -0.218 61.916 62.300 -0.278 0.000 0.823 131 V CB 0.790 32.301 31.823 -0.520 0.000 1.030 131 V HN 0.828 nan 8.190 nan 0.000 0.457 132 Q N 2.710 122.566 119.800 0.093 0.000 2.247 132 Q HA 0.385 4.725 4.340 -0.000 0.000 0.211 132 Q C 0.920 176.972 176.000 0.088 0.000 0.861 132 Q CA 0.250 56.104 55.803 0.085 0.000 0.949 132 Q CB 1.665 30.466 28.738 0.106 0.000 1.115 132 Q HN 0.868 nan 8.270 nan 0.000 0.507 133 G N -0.115 108.761 108.800 0.126 0.000 2.766 133 G HA2 0.299 4.259 3.960 -0.000 0.000 0.288 133 G HA3 0.299 4.259 3.960 -0.000 0.000 0.288 133 G C -1.090 173.883 174.900 0.122 0.000 1.408 133 G CA -0.814 44.352 45.100 0.110 0.000 0.852 133 G HN -0.088 nan 8.290 nan 0.000 0.487 134 N N 0.221 118.976 118.700 0.091 0.000 2.407 134 N HA 0.416 5.156 4.740 -0.000 0.000 0.250 134 N C -0.052 175.557 175.510 0.164 0.000 1.236 134 N CA 0.470 53.568 53.050 0.080 0.000 0.879 134 N CB 1.421 39.936 38.487 0.046 0.000 1.088 134 N HN 0.755 nan 8.380 nan 0.000 0.450 135 A N 3.158 126.065 122.820 0.144 0.000 2.363 135 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 135 A C -0.555 177.162 177.584 0.221 0.000 1.237 135 A CA -0.670 51.534 52.037 0.279 0.000 0.773 135 A CB 0.271 19.450 19.000 0.298 0.000 1.153 135 A HN 0.567 nan 8.150 nan 0.000 0.473 136 L N 2.548 123.920 121.223 0.250 0.000 2.346 136 L HA 0.743 5.082 4.340 -0.000 0.000 0.274 136 L C 1.262 178.326 176.870 0.323 0.000 1.007 136 L CA -0.139 54.842 54.840 0.235 0.000 0.818 136 L CB 1.629 43.788 42.059 0.166 0.000 1.284 136 L HN 1.091 nan 8.230 nan 0.000 0.424 137 G N 2.198 111.207 108.800 0.348 0.000 2.629 137 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.313 137 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.313 137 G C 0.935 176.065 174.900 0.383 0.000 1.217 137 G CA 0.533 45.847 45.100 0.358 0.000 0.994 137 G HN 0.999 nan 8.290 nan 0.000 0.549 138 G N 0.482 109.512 108.800 0.384 0.000 2.475 138 G HA2 0.129 4.088 3.960 -0.000 0.000 0.220 138 G HA3 0.129 4.088 3.960 -0.000 0.000 0.220 138 G C 1.896 177.143 174.900 0.580 0.000 1.125 138 G CA 2.163 47.503 45.100 0.400 0.000 0.755 138 G HN 1.789 nan 8.290 nan 0.000 0.565 139 G N 0.252 109.400 108.800 0.580 0.000 2.418 139 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 139 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 139 G C 1.601 176.888 174.900 0.646 0.000 1.158 139 G CA 0.930 46.382 45.100 0.586 0.000 0.771 139 G HN 0.325 nan 8.290 nan 0.000 0.545 140 F N 1.740 121.889 119.950 0.332 0.000 2.186 140 F HA 0.091 4.618 4.527 -0.000 0.000 0.299 140 F C 2.534 178.468 175.800 0.224 0.000 1.090 140 F CA 1.298 59.436 58.000 0.231 0.000 1.307 140 F CB -0.424 38.691 39.000 0.192 0.000 1.019 140 F HN 0.280 nan 8.300 nan 0.000 0.489 141 E N -0.004 120.317 120.200 0.201 0.000 2.110 141 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 141 E C 2.343 179.032 176.600 0.148 0.000 0.988 141 E CA 1.071 57.539 56.400 0.114 0.000 0.804 141 E CB -0.351 29.445 29.700 0.162 0.000 0.745 141 E HN 0.441 nan 8.360 nan 0.000 0.458 142 A N 1.325 124.300 122.820 0.259 0.000 1.930 142 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 142 A C 2.356 180.014 177.584 0.123 0.000 1.175 142 A CA 1.472 53.662 52.037 0.255 0.000 0.627 142 A CB -0.468 18.844 19.000 0.519 0.000 0.815 142 A HN 0.288 nan 8.150 nan 0.000 0.443 143 A N -0.226 122.698 122.820 0.174 0.000 1.898 143 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 143 A C 2.058 179.556 177.584 -0.143 0.000 1.181 143 A CA 1.387 53.410 52.037 -0.023 0.000 0.620 143 A CB -0.571 18.389 19.000 -0.066 0.000 0.819 143 A HN 0.452 nan 8.150 nan 0.000 0.442 144 L N 0.688 121.792 121.223 -0.199 0.000 2.362 144 L HA -0.125 4.214 4.340 -0.000 0.000 0.219 144 L C 2.741 179.267 176.870 -0.573 0.000 1.134 144 L CA 1.215 55.883 54.840 -0.287 0.000 0.807 144 L CB -0.254 41.642 42.059 -0.271 0.000 0.927 144 L HN 0.602 nan 8.230 nan 0.000 0.447 145 S N -1.929 113.348 115.700 -0.706 0.000 2.489 145 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 145 S C 1.007 175.296 174.600 -0.520 0.000 0.995 145 S CA -0.388 57.169 58.200 -1.072 0.000 0.934 145 S CB -0.592 62.296 63.200 -0.520 0.000 0.771 145 S HN 0.314 nan 8.310 nan 0.000 0.522 146 C N 2.005 121.073 119.300 -0.385 0.000 2.520 146 C HA 0.442 4.902 4.460 -0.000 0.000 0.376 146 C C 1.734 176.587 174.990 -0.229 0.000 1.268 146 C CA -0.438 58.368 59.018 -0.353 0.000 2.414 146 C CB 0.024 27.585 27.740 -0.297 0.000 2.521 146 C HN 0.622 nan 8.230 nan 0.000 0.618 147 H N -0.468 118.630 119.070 0.047 0.000 2.470 147 H HA 0.048 4.604 4.556 -0.000 0.000 0.289 147 H C 0.362 175.762 175.328 0.119 0.000 1.033 147 H CA 0.776 56.882 56.048 0.098 0.000 1.331 147 H CB 0.112 30.002 29.762 0.213 0.000 1.414 147 H HN 0.573 nan 8.280 nan 0.000 0.545 148 T N 1.155 115.832 114.554 0.206 0.000 2.881 148 T HA 0.463 4.812 4.350 -0.000 0.000 0.290 148 T C -0.459 174.254 174.700 0.023 0.000 1.000 148 T CA -0.673 61.511 62.100 0.141 0.000 0.978 148 T CB 2.033 71.019 68.868 0.197 0.000 0.997 148 T HN 0.028 nan 8.240 nan 0.000 0.443 149 I N 3.979 124.554 120.570 0.008 0.000 2.355 149 I HA 0.396 4.565 4.170 -0.000 0.000 0.288 149 I C -0.550 175.551 176.117 -0.026 0.000 0.999 149 I CA -0.931 60.349 61.300 -0.035 0.000 1.163 149 I CB 1.120 39.105 38.000 -0.024 0.000 1.316 149 I HN 0.375 nan 8.210 nan 0.000 0.454 150 I N 5.589 126.131 120.570 -0.047 0.000 2.321 150 I HA 0.590 4.760 4.170 -0.000 0.000 0.291 150 I C 0.400 176.489 176.117 -0.046 0.000 0.998 150 I CA -0.358 60.925 61.300 -0.030 0.000 1.227 150 I CB 1.268 39.259 38.000 -0.016 0.000 1.368 150 I HN 0.565 nan 8.210 nan 0.000 0.466 151 A N 6.322 129.124 122.820 -0.030 0.000 2.374 151 A HA 0.682 5.002 4.320 -0.000 0.000 0.317 151 A C -0.258 177.319 177.584 -0.012 0.000 1.094 151 A CA -0.675 51.340 52.037 -0.035 0.000 0.765 151 A CB 1.469 20.448 19.000 -0.036 0.000 1.268 151 A HN 0.710 nan 8.150 nan 0.000 0.438 152 E N 1.014 121.210 120.200 -0.006 0.000 2.283 152 E HA 0.263 4.612 4.350 -0.000 0.000 0.271 152 E C -0.673 175.928 176.600 0.003 0.000 1.031 152 E CA -0.539 55.864 56.400 0.005 0.000 0.868 152 E CB 1.187 30.896 29.700 0.015 0.000 1.094 152 E HN 0.702 nan 8.360 nan 0.000 0.401 153 E N 0.053 120.256 120.200 0.005 0.000 2.442 153 E HA 0.078 4.427 4.350 -0.000 0.000 0.262 153 E C 0.739 177.342 176.600 0.005 0.000 1.004 153 E CA 0.820 57.223 56.400 0.005 0.000 0.928 153 E CB 0.349 30.053 29.700 0.006 0.000 0.937 153 E HN 0.839 nan 8.360 nan 0.000 0.446 154 G N 1.667 110.469 108.800 0.004 0.000 2.195 154 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.246 154 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.246 154 G C 0.297 175.198 174.900 0.001 0.000 0.984 154 G CA 0.028 45.130 45.100 0.003 0.000 0.633 154 G HN 0.440 nan 8.290 nan 0.000 0.525 155 V N 3.020 122.933 119.914 -0.002 0.000 2.614 155 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 155 V C 0.737 176.818 176.094 -0.021 0.000 1.049 155 V CA 0.125 62.421 62.300 -0.007 0.000 1.038 155 V CB 1.412 33.227 31.823 -0.013 0.000 0.980 155 V HN 0.332 nan 8.190 nan 0.000 0.481 156 M N 6.516 126.101 119.600 -0.026 0.000 2.364 156 M HA 0.604 5.084 4.480 -0.000 0.000 0.334 156 M C -0.614 175.633 176.300 -0.090 0.000 1.107 156 M CA -0.094 55.177 55.300 -0.048 0.000 0.988 156 M CB 1.553 34.130 32.600 -0.038 0.000 1.673 156 M HN 0.518 nan 8.290 nan 0.000 0.441 157 M N 1.078 120.573 119.600 -0.175 0.000 2.572 157 M HA 0.908 5.388 4.480 -0.000 0.000 0.299 157 M C 0.077 176.145 176.300 -0.386 0.000 1.205 157 M CA -0.645 54.426 55.300 -0.382 0.000 0.876 157 M CB 3.136 35.267 32.600 -0.782 0.000 1.728 157 M HN 0.843 nan 8.290 nan 0.000 0.458 158 G N 1.003 109.593 108.800 -0.350 0.000 2.349 158 G HA2 0.557 4.517 3.960 -0.000 0.000 0.294 158 G HA3 0.557 4.517 3.960 -0.000 0.000 0.294 158 G C -2.314 172.705 174.900 0.198 0.000 1.380 158 G CA -0.957 44.115 45.100 -0.047 0.000 0.811 158 G HN 0.620 nan 8.290 nan 0.000 0.519 159 L N 1.497 122.866 121.223 0.243 0.000 2.433 159 L HA 0.372 4.712 4.340 -0.000 0.000 0.256 159 L C -1.783 175.171 176.870 0.140 0.000 1.063 159 L CA -1.612 53.383 54.840 0.257 0.000 0.922 159 L CB 2.451 44.696 42.059 0.310 0.000 1.238 159 L HN 0.391 nan 8.230 nan 0.000 0.466 160 P HA -0.005 nan 4.420 nan 0.000 0.257 160 P C 0.745 177.970 177.300 -0.124 0.000 1.281 160 P CA 0.212 63.338 63.100 0.044 0.000 0.826 160 P CB 0.308 32.074 31.700 0.110 0.000 1.237 161 E N 0.756 120.846 120.200 -0.182 0.000 2.265 161 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 161 E C 1.709 177.831 176.600 -0.797 0.000 0.996 161 E CA 1.286 57.255 56.400 -0.719 0.000 0.832 161 E CB -1.365 28.227 29.700 -0.180 0.000 0.756 161 E HN 0.247 nan 8.360 nan 0.000 0.491 162 V N -0.186 119.540 119.914 -0.313 0.000 2.594 162 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 162 V C 2.493 178.471 176.094 -0.194 0.000 1.069 162 V CA 1.125 63.313 62.300 -0.187 0.000 1.082 162 V CB -1.059 30.732 31.823 -0.053 0.000 0.680 162 V HN 0.094 nan 8.190 nan 0.000 0.469 163 L N 0.130 121.223 121.223 -0.217 0.000 2.275 163 L HA 0.006 4.345 4.340 -0.000 0.000 0.215 163 L C 1.966 178.856 176.870 0.034 0.000 1.119 163 L CA 1.424 56.227 54.840 -0.061 0.000 0.790 163 L CB -0.511 41.559 42.059 0.018 0.000 0.919 163 L HN 0.618 nan 8.230 nan 0.000 0.443 164 F N -2.826 117.162 119.950 0.062 0.000 2.850 164 F HA 0.420 4.946 4.527 -0.000 0.000 0.306 164 F C 0.333 176.153 175.800 0.034 0.000 1.162 164 F CA -1.036 56.992 58.000 0.048 0.000 1.327 164 F CB -0.592 38.443 39.000 0.058 0.000 0.953 164 F HN -0.128 nan 8.300 nan 0.000 0.507 165 D N 0.947 121.331 120.400 -0.027 0.000 2.870 165 D HA -0.200 4.439 4.640 -0.000 0.000 0.228 165 D C -0.533 175.762 176.300 -0.008 0.000 1.147 165 D CA 0.699 54.696 54.000 -0.005 0.000 0.757 165 D CB -0.964 39.859 40.800 0.038 0.000 1.091 165 D HN 0.410 nan 8.370 nan 0.000 0.429 166 L N -0.044 121.118 121.223 -0.102 0.000 2.267 166 L HA 0.846 5.186 4.340 -0.000 0.000 0.264 166 L C -0.329 176.589 176.870 0.080 0.000 1.021 166 L CA -0.791 54.030 54.840 -0.032 0.000 0.861 166 L CB 1.205 43.249 42.059 -0.026 0.000 1.443 166 L HN 0.034 nan 8.230 nan 0.000 0.475 167 F N -1.401 118.577 119.950 0.047 0.000 2.613 167 F HA 0.814 5.341 4.527 -0.000 0.000 0.314 167 F C -2.727 173.251 175.800 0.296 0.000 1.075 167 F CA -2.519 55.550 58.000 0.115 0.000 0.945 167 F CB 0.853 39.895 39.000 0.069 0.000 1.310 167 F HN 0.194 nan 8.300 nan 0.000 0.467 168 P HA 0.267 nan 4.420 nan 0.000 0.275 168 P C 0.217 177.455 177.300 -0.104 0.000 1.276 168 P CA 0.019 63.155 63.100 0.061 0.000 0.782 168 P CB 1.051 32.855 31.700 0.174 0.000 0.851 169 G N 2.370 110.872 108.800 -0.497 0.000 3.277 169 G HA2 0.066 4.026 3.960 -0.000 0.000 0.243 169 G HA3 0.066 4.026 3.960 -0.000 0.000 0.243 169 G C 0.652 175.301 174.900 -0.418 0.000 1.107 169 G CA -0.099 44.680 45.100 -0.535 0.000 0.771 169 G HN 0.358 nan 8.290 nan 0.000 0.544 170 M N 1.010 120.415 119.600 -0.325 0.000 2.626 170 M HA 0.285 4.765 4.480 -0.000 0.000 0.262 170 M C 1.448 177.674 176.300 -0.123 0.000 1.256 170 M CA 0.517 55.677 55.300 -0.233 0.000 0.981 170 M CB 0.691 33.175 32.600 -0.194 0.000 1.492 170 M HN 0.281 nan 8.290 nan 0.000 0.474 171 G N -0.477 108.206 108.800 -0.195 0.000 2.163 171 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.213 171 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.213 171 G C 0.875 175.562 174.900 -0.356 0.000 0.991 171 G CA 0.228 45.044 45.100 -0.473 0.000 0.653 171 G HN 0.525 nan 8.290 nan 0.000 0.518 172 A N -0.172 122.623 122.820 -0.043 0.000 1.873 172 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 172 A C 1.961 179.582 177.584 0.061 0.000 1.193 172 A CA 2.478 54.545 52.037 0.050 0.000 0.629 172 A CB -0.665 18.408 19.000 0.121 0.000 0.826 172 A HN 1.261 nan 8.150 nan 0.000 0.447 173 Y N 1.400 121.672 120.300 -0.048 0.000 2.145 173 Y HA -0.180 4.370 4.550 -0.000 0.000 0.286 173 Y C 2.859 178.696 175.900 -0.105 0.000 1.145 173 Y CA 1.549 59.623 58.100 -0.042 0.000 1.148 173 Y CB -0.558 37.895 38.460 -0.013 0.000 0.981 173 Y HN 0.328 nan 8.280 nan 0.000 0.507 174 S N -0.037 115.522 115.700 -0.235 0.000 2.368 174 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 174 S C 1.738 176.145 174.600 -0.323 0.000 1.030 174 S CA 1.590 59.554 58.200 -0.393 0.000 0.999 174 S CB -0.631 62.231 63.200 -0.563 0.000 0.844 174 S HN 0.390 nan 8.310 nan 0.000 0.459 175 F N 1.292 121.159 119.950 -0.140 0.000 2.234 175 F HA 0.237 4.764 4.527 -0.000 0.000 0.296 175 F C 2.267 178.002 175.800 -0.108 0.000 1.089 175 F CA 0.176 58.097 58.000 -0.131 0.000 1.343 175 F CB -0.919 38.002 39.000 -0.132 0.000 1.040 175 F HN 0.118 nan 8.300 nan 0.000 0.498 176 M N -1.160 118.466 119.600 0.045 0.000 2.229 176 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 176 M C 2.083 178.354 176.300 -0.047 0.000 1.063 176 M CA 1.144 56.443 55.300 -0.001 0.000 1.114 176 M CB -0.863 31.743 32.600 0.009 0.000 1.387 176 M HN 0.138 nan 8.290 nan 0.000 0.420 177 C N 0.685 119.897 119.300 -0.147 0.000 2.430 177 C HA -0.094 4.366 4.460 -0.000 0.000 0.288 177 C C 2.644 177.590 174.990 -0.074 0.000 1.448 177 C CA 0.652 59.563 59.018 -0.178 0.000 1.784 177 C CB -1.123 26.405 27.740 -0.352 0.000 1.776 177 C HN 0.529 nan 8.230 nan 0.000 0.547 178 Q N 0.108 119.900 119.800 -0.013 0.000 2.245 178 Q HA -0.018 4.322 4.340 -0.000 0.000 0.201 178 Q C 2.051 178.066 176.000 0.025 0.000 0.955 178 Q CA 0.994 56.817 55.803 0.033 0.000 0.870 178 Q CB -0.030 28.773 28.738 0.108 0.000 0.945 178 Q HN 0.720 nan 8.270 nan 0.000 0.461 179 R N -0.225 120.286 120.500 0.019 0.000 2.191 179 R HA 0.278 4.618 4.340 -0.000 0.000 0.196 179 R C 1.259 177.566 176.300 0.012 0.000 0.991 179 R CA 0.307 56.419 56.100 0.021 0.000 1.075 179 R CB 0.630 30.948 30.300 0.028 0.000 1.040 179 R HN 0.149 nan 8.270 nan 0.000 0.526 180 I N -2.221 118.352 120.570 0.004 0.000 3.322 180 I HA 0.464 4.634 4.170 -0.000 0.000 0.313 180 I C -0.012 176.106 176.117 0.002 0.000 1.129 180 I CA -1.415 59.889 61.300 0.008 0.000 0.963 180 I CB 1.753 39.762 38.000 0.015 0.000 1.273 180 I HN -0.131 nan 8.210 nan 0.000 0.473 181 S N 1.311 117.025 115.700 0.023 0.000 2.584 181 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 181 S C 1.157 175.782 174.600 0.042 0.000 1.346 181 S CA -0.061 58.161 58.200 0.036 0.000 1.018 181 S CB 1.367 64.609 63.200 0.069 0.000 0.899 181 S HN 1.000 nan 8.310 nan 0.000 0.542 182 A N 1.183 124.028 122.820 0.042 0.000 1.940 182 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 182 A C 2.196 179.907 177.584 0.213 0.000 1.176 182 A CA 1.760 53.843 52.037 0.077 0.000 0.631 182 A CB -1.436 17.622 19.000 0.097 0.000 0.814 182 A HN 1.060 nan 8.150 nan 0.000 0.446 183 H N -0.906 118.221 119.070 0.094 0.000 2.326 183 H HA -0.101 4.455 4.556 -0.000 0.000 0.301 183 H C 2.041 177.423 175.328 0.089 0.000 1.081 183 H CA 1.874 57.975 56.048 0.088 0.000 1.334 183 H CB -0.103 29.692 29.762 0.055 0.000 1.385 183 H HN 0.370 nan 8.280 nan 0.000 0.504 184 L N 1.176 122.467 121.223 0.114 0.000 2.083 184 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 184 L C 2.694 179.594 176.870 0.050 0.000 1.083 184 L CA 1.812 56.686 54.840 0.057 0.000 0.752 184 L CB -0.985 41.120 42.059 0.076 0.000 0.899 184 L HN 0.297 nan 8.230 nan 0.000 0.433 185 A N -1.260 121.614 122.820 0.090 0.000 1.908 185 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 185 A C 2.263 179.958 177.584 0.185 0.000 1.181 185 A CA 1.890 54.014 52.037 0.145 0.000 0.627 185 A CB -0.613 18.470 19.000 0.137 0.000 0.818 185 A HN 0.622 nan 8.150 nan 0.000 0.445 186 Q N -0.536 119.355 119.800 0.153 0.000 2.061 186 Q HA -0.210 4.129 4.340 -0.000 0.000 0.204 186 Q C 2.179 178.162 176.000 -0.028 0.000 0.984 186 Q CA 1.849 57.663 55.803 0.018 0.000 0.846 186 Q CB -0.179 28.512 28.738 -0.078 0.000 0.902 186 Q HN 0.665 nan 8.270 nan 0.000 0.421 187 K N 0.292 120.646 120.400 -0.075 0.000 2.009 187 K HA -0.169 4.150 4.320 -0.000 0.000 0.210 187 K C 2.084 178.719 176.600 0.059 0.000 1.049 187 K CA 1.387 57.652 56.287 -0.037 0.000 0.929 187 K CB -0.226 32.248 32.500 -0.043 0.000 0.714 187 K HN 0.210 nan 8.250 nan 0.000 0.440 188 I N 0.772 121.405 120.570 0.105 0.000 2.264 188 I HA -0.310 3.860 4.170 -0.000 0.000 0.248 188 I C 2.379 178.617 176.117 0.201 0.000 1.111 188 I CA 1.321 62.739 61.300 0.196 0.000 1.382 188 I CB -0.183 37.933 38.000 0.194 0.000 1.060 188 I HN 0.222 nan 8.210 nan 0.000 0.418 189 M N -0.352 119.345 119.600 0.162 0.000 2.296 189 M HA -0.135 4.345 4.480 -0.000 0.000 0.265 189 M C 1.802 178.168 176.300 0.110 0.000 1.064 189 M CA 1.575 56.971 55.300 0.160 0.000 1.109 189 M CB -0.008 32.686 32.600 0.156 0.000 1.396 189 M HN 0.238 nan 8.290 nan 0.000 0.430 190 L N -1.471 119.792 121.223 0.067 0.000 2.664 190 L HA 0.085 4.425 4.340 -0.000 0.000 0.233 190 L C 1.765 178.653 176.870 0.030 0.000 1.113 190 L CA 0.055 54.914 54.840 0.032 0.000 0.896 190 L CB -0.006 42.050 42.059 -0.006 0.000 1.163 190 L HN 0.224 nan 8.230 nan 0.000 0.497 191 E N 0.617 120.849 120.200 0.053 0.000 2.140 191 E HA 0.032 4.382 4.350 -0.000 0.000 0.191 191 E C 1.224 177.837 176.600 0.022 0.000 0.973 191 E CA 0.603 57.029 56.400 0.043 0.000 0.829 191 E CB 0.188 29.930 29.700 0.070 0.000 0.781 191 E HN 0.415 nan 8.360 nan 0.000 0.466 192 G N 2.142 110.963 108.800 0.035 0.000 2.225 192 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.264 192 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.264 192 G C -0.475 174.395 174.900 -0.049 0.000 1.060 192 G CA 0.402 45.505 45.100 0.005 0.000 0.833 192 G HN 0.211 nan 8.290 nan 0.000 0.498 193 N N -0.806 117.826 118.700 -0.113 0.000 2.508 193 N HA 0.697 5.436 4.740 -0.000 0.000 0.285 193 N C 0.405 175.623 175.510 -0.488 0.000 1.144 193 N CA -0.643 52.216 53.050 -0.319 0.000 0.978 193 N CB 1.122 39.330 38.487 -0.465 0.000 1.180 193 N HN 0.221 nan 8.380 nan 0.000 0.484 194 L N 1.965 122.911 121.223 -0.461 0.000 2.343 194 L HA 0.468 4.807 4.340 -0.000 0.000 0.275 194 L C -1.033 175.498 176.870 -0.564 0.000 1.056 194 L CA -0.686 53.915 54.840 -0.399 0.000 0.804 194 L CB 0.540 42.490 42.059 -0.182 0.000 1.203 194 L HN 0.495 nan 8.230 nan 0.000 0.440 195 Y N -0.343 119.900 120.300 -0.095 0.000 2.462 195 Y HA 0.318 4.868 4.550 -0.000 0.000 0.346 195 Y C 0.546 176.392 175.900 -0.091 0.000 0.976 195 Y CA -0.892 57.161 58.100 -0.078 0.000 1.044 195 Y CB 2.063 40.478 38.460 -0.075 0.000 1.230 195 Y HN 0.599 nan 8.280 nan 0.000 0.455 196 S N 0.734 116.491 115.700 0.094 0.000 2.600 196 S HA 0.447 4.917 4.470 -0.000 0.000 0.265 196 S C 1.269 175.888 174.600 0.032 0.000 1.325 196 S CA -0.206 58.016 58.200 0.037 0.000 1.002 196 S CB 1.306 64.524 63.200 0.030 0.000 0.921 196 S HN 0.920 nan 8.310 nan 0.000 0.554 197 A N 0.592 123.416 122.820 0.007 0.000 1.908 197 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 197 A C 2.158 179.750 177.584 0.013 0.000 1.181 197 A CA 1.823 53.861 52.037 0.002 0.000 0.627 197 A CB -1.257 17.741 19.000 -0.004 0.000 0.818 197 A HN 1.003 nan 8.150 nan 0.000 0.445 198 E N -0.519 119.691 120.200 0.018 0.000 2.077 198 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 198 E C 2.227 178.841 176.600 0.024 0.000 0.989 198 E CA 1.425 57.837 56.400 0.019 0.000 0.800 198 E CB -0.132 29.580 29.700 0.020 0.000 0.746 198 E HN 0.785 nan 8.360 nan 0.000 0.452 199 Q N 0.083 119.906 119.800 0.038 0.000 2.050 199 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 199 Q C 2.441 178.440 176.000 -0.002 0.000 0.980 199 Q CA 1.258 57.087 55.803 0.043 0.000 0.840 199 Q CB -0.060 28.747 28.738 0.113 0.000 0.898 199 Q HN 0.330 nan 8.270 nan 0.000 0.424 200 L N 0.211 121.431 121.223 -0.004 0.000 2.083 200 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 200 L C 2.343 179.213 176.870 0.001 0.000 1.083 200 L CA 0.459 55.285 54.840 -0.024 0.000 0.752 200 L CB -0.384 41.679 42.059 0.006 0.000 0.899 200 L HN 0.254 nan 8.230 nan 0.000 0.433 201 L N 0.187 121.416 121.223 0.010 0.000 2.017 201 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 201 L C 2.374 179.250 176.870 0.010 0.000 1.073 201 L CA 2.174 57.023 54.840 0.015 0.000 0.745 201 L CB -1.021 41.047 42.059 0.015 0.000 0.894 201 L HN 0.148 nan 8.230 nan 0.000 0.432 202 G N -1.003 107.801 108.800 0.005 0.000 2.422 202 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 202 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 202 G C 1.492 176.390 174.900 -0.004 0.000 1.140 202 G CA 0.931 46.034 45.100 0.004 0.000 0.775 202 G HN 0.430 nan 8.290 nan 0.000 0.545 203 M N -0.034 119.554 119.600 -0.021 0.000 2.558 203 M HA 0.200 4.680 4.480 -0.000 0.000 0.255 203 M C 1.865 178.159 176.300 -0.011 0.000 1.113 203 M CA 0.800 56.079 55.300 -0.035 0.000 1.097 203 M CB 0.394 32.934 32.600 -0.100 0.000 1.426 203 M HN 0.354 nan 8.290 nan 0.000 0.488 204 G N 0.702 109.505 108.800 0.005 0.000 2.136 204 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 204 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 204 G C 0.526 175.445 174.900 0.032 0.000 0.989 204 G CA -0.048 45.063 45.100 0.018 0.000 0.682 204 G HN 0.461 nan 8.290 nan 0.000 0.522 205 L N -0.722 120.527 121.223 0.043 0.000 2.585 205 L HA 0.410 4.750 4.340 -0.000 0.000 0.226 205 L C 0.732 177.668 176.870 0.110 0.000 1.113 205 L CA 0.184 55.077 54.840 0.089 0.000 0.876 205 L CB 0.588 42.739 42.059 0.153 0.000 1.072 205 L HN 0.158 nan 8.230 nan 0.000 0.468 206 V N -0.691 119.266 119.914 0.073 0.000 2.876 206 V HA 0.213 4.333 4.120 -0.000 0.000 0.312 206 V C -0.165 175.952 176.094 0.039 0.000 1.085 206 V CA -0.587 61.749 62.300 0.059 0.000 0.945 206 V CB 2.545 34.398 31.823 0.051 0.000 1.017 206 V HN 0.013 nan 8.190 nan 0.000 0.428 207 D N 2.107 122.527 120.400 0.034 0.000 2.301 207 D HA 0.129 4.769 4.640 -0.000 0.000 0.206 207 D C 0.730 177.046 176.300 0.028 0.000 0.979 207 D CA 0.529 54.550 54.000 0.036 0.000 0.874 207 D CB 0.897 41.726 40.800 0.048 0.000 0.968 207 D HN 0.365 nan 8.370 nan 0.000 0.510 208 R N 0.224 120.736 120.500 0.019 0.000 2.566 208 R HA 0.391 4.731 4.340 -0.000 0.000 0.271 208 R C -2.047 174.258 176.300 0.008 0.000 1.071 208 R CA -0.381 55.727 56.100 0.014 0.000 0.915 208 R CB 2.041 32.349 30.300 0.013 0.000 1.228 208 R HN -0.277 nan 8.270 nan 0.000 0.449 209 V N 5.227 125.147 119.914 0.009 0.000 2.448 209 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 209 V C -0.271 175.828 176.094 0.008 0.000 1.025 209 V CA -0.619 61.685 62.300 0.007 0.000 0.859 209 V CB 1.524 33.352 31.823 0.008 0.000 0.988 209 V HN 0.597 nan 8.190 nan 0.000 0.431 210 V N 3.326 123.245 119.914 0.007 0.000 3.001 210 V HA 0.783 4.903 4.120 -0.000 0.000 0.314 210 V C -2.815 173.284 176.094 0.009 0.000 1.099 210 V CA -2.994 59.311 62.300 0.009 0.000 0.989 210 V CB 1.978 33.808 31.823 0.011 0.000 1.040 210 V HN 0.616 nan 8.190 nan 0.000 0.434 211 P HA 0.231 nan 4.420 nan 0.000 0.270 211 P C -0.479 176.826 177.300 0.009 0.000 1.227 211 P CA -0.182 62.922 63.100 0.008 0.000 0.788 211 P CB 0.264 31.968 31.700 0.006 0.000 0.926 212 R N 1.228 121.733 120.500 0.008 0.000 2.537 212 R HA 0.244 4.584 4.340 -0.000 0.000 0.281 212 R C 1.326 177.631 176.300 0.009 0.000 0.988 212 R CA 1.341 57.447 56.100 0.010 0.000 1.077 212 R CB -0.900 29.405 30.300 0.008 0.000 0.932 212 R HN 0.882 nan 8.270 nan 0.000 0.409 213 G N 2.116 110.924 108.800 0.013 0.000 2.143 213 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 213 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 213 G C 0.442 175.348 174.900 0.009 0.000 0.991 213 G CA -0.052 45.054 45.100 0.010 0.000 0.689 213 G HN 0.567 nan 8.290 nan 0.000 0.522 214 Q N -0.764 119.044 119.800 0.014 0.000 2.189 214 Q HA 0.256 4.596 4.340 -0.000 0.000 0.223 214 Q C 2.274 178.289 176.000 0.025 0.000 0.828 214 Q CA 0.762 56.574 55.803 0.015 0.000 0.967 214 Q CB 0.518 29.263 28.738 0.011 0.000 1.139 214 Q HN 0.541 nan 8.270 nan 0.000 0.497 215 G N 0.632 109.452 108.800 0.034 0.000 2.418 215 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 215 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 215 G C 1.457 176.404 174.900 0.077 0.000 1.158 215 G CA 0.919 46.049 45.100 0.050 0.000 0.771 215 G HN 0.230 nan 8.290 nan 0.000 0.545 216 V N 1.627 121.590 119.914 0.083 0.000 2.287 216 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 216 V C 3.349 179.508 176.094 0.107 0.000 1.053 216 V CA 2.105 64.475 62.300 0.117 0.000 1.027 216 V CB -0.936 30.902 31.823 0.024 0.000 0.646 216 V HN 0.479 nan 8.190 nan 0.000 0.447 217 A N -0.133 122.719 122.820 0.053 0.000 1.940 217 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 217 A C 2.401 180.005 177.584 0.033 0.000 1.176 217 A CA 2.141 54.200 52.037 0.036 0.000 0.631 217 A CB -0.724 18.285 19.000 0.016 0.000 0.814 217 A HN 0.588 nan 8.150 nan 0.000 0.446 218 A N -0.678 122.162 122.820 0.032 0.000 1.898 218 A HA 0.042 4.361 4.320 -0.000 0.000 0.216 218 A C 2.211 179.800 177.584 0.008 0.000 1.181 218 A CA 1.650 53.697 52.037 0.018 0.000 0.620 218 A CB -0.832 18.178 19.000 0.017 0.000 0.819 218 A HN 0.368 nan 8.150 nan 0.000 0.442 219 V N 0.430 120.365 119.914 0.034 0.000 2.343 219 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 219 V C 2.515 178.591 176.094 -0.031 0.000 1.051 219 V CA 2.063 64.364 62.300 0.001 0.000 1.036 219 V CB -0.697 31.171 31.823 0.076 0.000 0.654 219 V HN 0.530 nan 8.190 nan 0.000 0.451 220 E N -0.234 119.993 120.200 0.045 0.000 2.110 220 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 220 E C 2.256 178.826 176.600 -0.050 0.000 0.988 220 E CA 1.176 57.584 56.400 0.014 0.000 0.804 220 E CB -0.221 29.514 29.700 0.058 0.000 0.745 220 E HN 0.648 nan 8.360 nan 0.000 0.458 221 Q N 0.290 120.069 119.800 -0.034 0.000 2.119 221 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 221 Q C 2.377 178.338 176.000 -0.066 0.000 0.972 221 Q CA 0.993 56.772 55.803 -0.041 0.000 0.847 221 Q CB 0.125 28.852 28.738 -0.019 0.000 0.903 221 Q HN 0.135 nan 8.270 nan 0.000 0.433 222 V N 1.014 120.877 119.914 -0.085 0.000 2.307 222 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 222 V C 2.208 178.184 176.094 -0.197 0.000 1.045 222 V CA 1.463 63.696 62.300 -0.112 0.000 1.024 222 V CB -0.444 31.302 31.823 -0.129 0.000 0.651 222 V HN 0.323 nan 8.190 nan 0.000 0.449 223 I N -0.399 119.994 120.570 -0.296 0.000 2.127 223 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 223 I C 2.771 178.644 176.117 -0.406 0.000 1.075 223 I CA 1.867 62.844 61.300 -0.538 0.000 1.334 223 I CB -0.423 37.248 38.000 -0.547 0.000 1.040 223 I HN 0.180 nan 8.210 nan 0.000 0.405 224 R N 0.431 120.794 120.500 -0.229 0.000 2.120 224 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 224 R C 2.150 178.395 176.300 -0.090 0.000 1.123 224 R CA 1.506 57.520 56.100 -0.143 0.000 0.975 224 R CB -0.017 30.230 30.300 -0.088 0.000 0.866 224 R HN 0.269 nan 8.270 nan 0.000 0.446 225 E N -0.208 119.949 120.200 -0.072 0.000 2.072 225 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 225 E C 1.661 178.269 176.600 0.014 0.000 0.982 225 E CA 1.805 58.195 56.400 -0.017 0.000 0.803 225 E CB 0.149 29.850 29.700 0.000 0.000 0.755 225 E HN 0.355 nan 8.360 nan 0.000 0.453 226 S N -0.537 115.173 115.700 0.016 0.000 2.528 226 S HA 0.098 4.568 4.470 -0.000 0.000 0.219 226 S C 1.611 176.266 174.600 0.091 0.000 0.985 226 S CA -0.066 58.190 58.200 0.092 0.000 0.914 226 S CB 0.089 63.383 63.200 0.156 0.000 0.776 226 S HN 0.018 nan 8.310 nan 0.000 0.526 227 K N 2.189 122.586 120.400 -0.005 0.000 2.211 227 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 227 K C 2.189 178.801 176.600 0.021 0.000 1.050 227 K CA 1.007 57.289 56.287 -0.008 0.000 0.945 227 K CB -0.179 32.248 32.500 -0.122 0.000 0.732 227 K HN 0.726 nan 8.250 nan 0.000 0.451 228 R N 0.433 120.947 120.500 0.024 0.000 2.275 228 R HA 0.000 4.340 4.340 -0.000 0.000 0.199 228 R C 0.634 176.977 176.300 0.071 0.000 0.989 228 R CA 1.002 57.125 56.100 0.039 0.000 1.016 228 R CB -0.202 30.114 30.300 0.027 0.000 0.918 228 R HN -0.039 nan 8.270 nan 0.000 0.473 229 T N -1.777 112.833 114.554 0.092 0.000 3.514 229 T HA 0.351 4.701 4.350 -0.000 0.000 0.259 229 T C -2.076 172.717 174.700 0.156 0.000 1.466 229 T CA -1.726 60.450 62.100 0.127 0.000 1.562 229 T CB 1.465 70.410 68.868 0.128 0.000 0.924 229 T HN -0.063 nan 8.240 nan 0.000 0.678 230 P HA -0.072 nan 4.420 nan 0.000 0.218 230 P C 1.314 178.642 177.300 0.046 0.000 1.152 230 P CA 0.994 64.134 63.100 0.066 0.000 0.826 230 P CB 0.056 31.727 31.700 -0.047 0.000 0.790 231 H N 0.289 119.416 119.070 0.095 0.000 2.353 231 H HA 0.025 4.581 4.556 -0.000 0.000 0.300 231 H C 2.074 177.433 175.328 0.053 0.000 1.090 231 H CA 1.690 57.775 56.048 0.063 0.000 1.327 231 H CB -0.631 29.154 29.762 0.039 0.000 1.383 231 H HN 0.112 nan 8.280 nan 0.000 0.508 232 A N 1.729 124.663 122.820 0.190 0.000 1.902 232 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 232 A C 2.342 179.972 177.584 0.076 0.000 1.181 232 A CA 1.145 53.248 52.037 0.110 0.000 0.623 232 A CB -1.088 17.977 19.000 0.109 0.000 0.818 232 A HN 0.622 nan 8.150 nan 0.000 0.443 233 W N 0.787 122.066 121.300 -0.036 0.000 2.354 233 W HA -0.188 4.472 4.660 -0.000 0.000 0.315 233 W C 2.294 178.739 176.519 -0.124 0.000 1.206 233 W CA 2.188 59.472 57.345 -0.101 0.000 1.290 233 W CB -0.443 28.957 29.460 -0.099 0.000 1.152 233 W HN 0.411 nan 8.180 nan 0.000 0.489 234 A N 1.006 123.826 122.820 -0.001 0.000 1.902 234 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 234 A C 2.171 179.652 177.584 -0.172 0.000 1.181 234 A CA 2.718 54.702 52.037 -0.090 0.000 0.623 234 A CB -1.328 17.683 19.000 0.018 0.000 0.818 234 A HN 0.351 nan 8.150 nan 0.000 0.443 235 A N -1.037 121.717 122.820 -0.110 0.000 1.933 235 A HA -0.110 4.209 4.320 -0.000 0.000 0.218 235 A C 2.170 179.635 177.584 -0.198 0.000 1.175 235 A CA 1.852 53.823 52.037 -0.110 0.000 0.628 235 A CB -0.459 18.512 19.000 -0.048 0.000 0.814 235 A HN 0.427 nan 8.150 nan 0.000 0.444 236 M N -0.582 118.840 119.600 -0.297 0.000 2.229 236 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 236 M C 2.155 178.166 176.300 -0.482 0.000 1.063 236 M CA 1.162 56.230 55.300 -0.387 0.000 1.114 236 M CB -0.979 31.334 32.600 -0.479 0.000 1.387 236 M HN 0.423 nan 8.290 nan 0.000 0.420 237 Q N 0.256 119.697 119.800 -0.599 0.000 2.079 237 Q HA -0.145 4.194 4.340 -0.000 0.000 0.200 237 Q C 1.936 177.757 176.000 -0.297 0.000 0.974 237 Q CA 1.395 56.887 55.803 -0.518 0.000 0.840 237 Q CB -0.627 27.809 28.738 -0.504 0.000 0.898 237 Q HN 0.622 nan 8.270 nan 0.000 0.430 238 Q N -0.105 119.560 119.800 -0.225 0.000 2.124 238 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 238 Q C 2.224 178.146 176.000 -0.131 0.000 0.977 238 Q CA 1.433 57.150 55.803 -0.143 0.000 0.850 238 Q CB -0.058 28.617 28.738 -0.106 0.000 0.901 238 Q HN 0.169 nan 8.270 nan 0.000 0.429 239 V N 0.842 120.664 119.914 -0.154 0.000 2.358 239 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 239 V C 2.175 178.192 176.094 -0.129 0.000 1.047 239 V CA 1.761 63.984 62.300 -0.129 0.000 1.035 239 V CB -0.489 31.254 31.823 -0.134 0.000 0.658 239 V HN 0.284 nan 8.190 nan 0.000 0.452 240 R N -0.041 120.351 120.500 -0.180 0.000 2.073 240 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 240 R C 2.349 178.588 176.300 -0.102 0.000 1.134 240 R CA 1.857 57.860 56.100 -0.161 0.000 0.952 240 R CB -0.376 29.772 30.300 -0.254 0.000 0.850 240 R HN 0.601 nan 8.270 nan 0.000 0.433 241 E N 0.624 120.758 120.200 -0.110 0.000 2.114 241 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 241 E C 1.843 178.426 176.600 -0.029 0.000 1.008 241 E CA 1.984 58.349 56.400 -0.058 0.000 0.810 241 E CB -0.138 29.523 29.700 -0.064 0.000 0.739 241 E HN 0.453 nan 8.360 nan 0.000 0.456 242 M N -1.286 118.289 119.600 -0.042 0.000 2.495 242 M HA 0.178 4.657 4.480 -0.000 0.000 0.237 242 M C 1.286 177.572 176.300 -0.024 0.000 1.131 242 M CA 0.711 55.994 55.300 -0.028 0.000 1.032 242 M CB 0.508 33.088 32.600 -0.033 0.000 1.513 242 M HN -0.038 nan 8.290 nan 0.000 0.488 243 T N -3.015 111.523 114.554 -0.027 0.000 3.364 243 T HA 0.165 4.515 4.350 -0.000 0.000 0.179 243 T C 1.577 176.274 174.700 -0.004 0.000 0.939 243 T CA 0.729 62.817 62.100 -0.020 0.000 1.094 243 T CB -0.553 68.294 68.868 -0.034 0.000 1.532 243 T HN 0.271 nan 8.240 nan 0.000 0.346 244 T N 0.576 115.128 114.554 -0.004 0.000 3.060 244 T HA 0.597 4.947 4.350 -0.000 0.000 0.249 244 T C 0.985 175.735 174.700 0.083 0.000 1.079 244 T CA 0.157 62.271 62.100 0.023 0.000 1.013 244 T CB -0.549 68.325 68.868 0.011 0.000 0.975 244 T HN 0.757 nan 8.240 nan 0.000 0.518 245 A N 1.770 124.644 122.820 0.089 0.000 2.540 245 A HA 0.473 4.792 4.320 -0.000 0.000 0.239 245 A C 0.431 178.175 177.584 0.266 0.000 1.061 245 A CA -0.386 51.784 52.037 0.221 0.000 0.758 245 A CB -0.069 18.992 19.000 0.102 0.000 0.991 245 A HN 0.370 nan 8.150 nan 0.000 0.502 246 V N 5.704 125.861 119.914 0.406 0.000 2.470 246 V HA 0.187 4.307 4.120 -0.000 0.000 0.276 246 V C -1.948 174.300 176.094 0.257 0.000 1.040 246 V CA -0.901 61.496 62.300 0.161 0.000 1.008 246 V CB 0.577 32.339 31.823 -0.101 0.000 0.990 246 V HN 0.782 nan 8.190 nan 0.000 0.477 247 P HA 0.136 nan 4.420 nan 0.000 0.276 247 P C 0.654 177.896 177.300 -0.098 0.000 1.230 247 P CA -0.465 62.678 63.100 0.071 0.000 0.776 247 P CB 0.903 32.613 31.700 0.016 0.000 0.888 248 L N 3.273 124.284 121.223 -0.354 0.000 2.013 248 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 248 L C 2.138 178.846 176.870 -0.271 0.000 1.073 248 L CA 1.980 56.447 54.840 -0.622 0.000 0.753 248 L CB -1.023 40.656 42.059 -0.632 0.000 0.890 248 L HN 0.479 nan 8.230 nan 0.000 0.432 249 E N -0.205 119.899 120.200 -0.161 0.000 2.097 249 E HA -0.332 4.018 4.350 -0.000 0.000 0.196 249 E C 2.071 178.627 176.600 -0.074 0.000 1.000 249 E CA 1.867 58.211 56.400 -0.094 0.000 0.804 249 E CB -0.170 29.495 29.700 -0.059 0.000 0.740 249 E HN 0.759 nan 8.360 nan 0.000 0.454 250 E N -0.201 119.957 120.200 -0.071 0.000 2.058 250 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 250 E C 2.328 178.892 176.600 -0.060 0.000 0.997 250 E CA 1.463 57.833 56.400 -0.050 0.000 0.801 250 E CB -0.070 29.605 29.700 -0.043 0.000 0.746 250 E HN 0.318 nan 8.360 nan 0.000 0.450 251 M N -0.366 119.171 119.600 -0.105 0.000 2.175 251 M HA -0.147 4.332 4.480 -0.000 0.000 0.264 251 M C 2.300 178.548 176.300 -0.086 0.000 1.063 251 M CA 0.939 56.169 55.300 -0.117 0.000 1.119 251 M CB -0.089 32.412 32.600 -0.165 0.000 1.377 251 M HN 0.230 nan 8.290 nan 0.000 0.415 252 M N -0.207 119.340 119.600 -0.088 0.000 2.117 252 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 252 M C 2.054 178.345 176.300 -0.015 0.000 1.065 252 M CA 1.790 57.055 55.300 -0.059 0.000 1.114 252 M CB -1.092 31.469 32.600 -0.065 0.000 1.361 252 M HN 0.249 nan 8.290 nan 0.000 0.408 253 R N -0.288 120.206 120.500 -0.009 0.000 2.148 253 R HA 0.009 4.349 4.340 -0.000 0.000 0.223 253 R C 2.134 178.467 176.300 0.056 0.000 1.088 253 R CA 0.887 56.999 56.100 0.019 0.000 0.985 253 R CB -0.258 30.047 30.300 0.008 0.000 0.880 253 R HN 0.357 nan 8.270 nan 0.000 0.451 254 I N 0.410 121.016 120.570 0.059 0.000 2.353 254 I HA -0.215 3.954 4.170 -0.000 0.000 0.248 254 I C 2.184 178.429 176.117 0.212 0.000 1.119 254 I CA 1.472 62.855 61.300 0.137 0.000 1.417 254 I CB -0.356 37.714 38.000 0.116 0.000 1.078 254 I HN 0.243 nan 8.210 nan 0.000 0.421 255 T N -1.948 112.667 114.554 0.100 0.000 2.951 255 T HA -0.067 4.283 4.350 -0.000 0.000 0.268 255 T C 1.675 176.504 174.700 0.214 0.000 1.073 255 T CA 0.624 62.793 62.100 0.116 0.000 1.134 255 T CB -0.224 68.621 68.868 -0.039 0.000 0.884 255 T HN 0.273 nan 8.240 nan 0.000 0.479 256 E N 1.212 121.498 120.200 0.145 0.000 2.085 256 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 256 E C 2.167 178.861 176.600 0.157 0.000 0.994 256 E CA 1.083 57.559 56.400 0.127 0.000 0.801 256 E CB -0.286 29.460 29.700 0.076 0.000 0.743 256 E HN 0.584 nan 8.360 nan 0.000 0.453 257 I N -0.428 120.260 120.570 0.198 0.000 2.252 257 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 257 I C 2.365 178.686 176.117 0.340 0.000 1.102 257 I CA 0.877 62.307 61.300 0.218 0.000 1.385 257 I CB -0.287 37.827 38.000 0.189 0.000 1.064 257 I HN 0.191 nan 8.210 nan 0.000 0.414 258 W N 0.866 122.304 121.300 0.230 0.000 2.335 258 W HA -0.249 4.410 4.660 -0.000 0.000 0.311 258 W C 2.577 179.080 176.519 -0.027 0.000 1.213 258 W CA 1.872 59.240 57.345 0.038 0.000 1.274 258 W CB -0.414 28.885 29.460 -0.268 0.000 1.148 258 W HN -0.062 nan 8.180 nan 0.000 0.498 259 V N 1.093 121.129 119.914 0.203 0.000 2.343 259 V HA -0.276 3.843 4.120 -0.000 0.000 0.247 259 V C 1.907 177.943 176.094 -0.097 0.000 1.051 259 V CA 2.773 65.073 62.300 -0.001 0.000 1.036 259 V CB -0.752 31.163 31.823 0.154 0.000 0.654 259 V HN 0.067 nan 8.190 nan 0.000 0.451 260 D N -0.341 120.052 120.400 -0.012 0.000 2.149 260 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 260 D C 2.239 178.502 176.300 -0.061 0.000 0.990 260 D CA 1.957 55.943 54.000 -0.023 0.000 0.839 260 D CB -0.424 40.384 40.800 0.014 0.000 0.948 260 D HN 0.506 nan 8.370 nan 0.000 0.460 261 T N 0.509 115.020 114.554 -0.072 0.000 2.770 261 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 261 T C 2.061 176.645 174.700 -0.192 0.000 1.039 261 T CA 1.357 63.404 62.100 -0.088 0.000 1.142 261 T CB -0.284 68.586 68.868 0.005 0.000 0.868 261 T HN 0.181 nan 8.240 nan 0.000 0.435 262 A N 2.019 124.607 122.820 -0.387 0.000 1.940 262 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 262 A C 2.235 179.667 177.584 -0.253 0.000 1.176 262 A CA 1.339 53.104 52.037 -0.454 0.000 0.631 262 A CB -0.593 17.888 19.000 -0.866 0.000 0.814 262 A HN 0.307 nan 8.150 nan 0.000 0.446 263 M N -0.602 118.883 119.600 -0.190 0.000 2.374 263 M HA -0.058 4.422 4.480 -0.000 0.000 0.264 263 M C 1.406 177.660 176.300 -0.076 0.000 1.067 263 M CA 0.990 56.224 55.300 -0.109 0.000 1.103 263 M CB -1.003 31.552 32.600 -0.076 0.000 1.402 263 M HN 0.364 nan 8.290 nan 0.000 0.444 264 Q N 0.147 119.901 119.800 -0.076 0.000 2.360 264 Q HA 0.293 4.633 4.340 -0.000 0.000 0.202 264 Q C 0.472 176.448 176.000 -0.040 0.000 0.915 264 Q CA 0.052 55.826 55.803 -0.049 0.000 0.943 264 Q CB 0.094 28.807 28.738 -0.040 0.000 1.064 264 Q HN 0.477 nan 8.270 nan 0.000 0.511 265 L N 0.678 121.870 121.223 -0.051 0.000 2.456 265 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 265 L C 1.071 177.933 176.870 -0.013 0.000 1.189 265 L CA -0.154 54.670 54.840 -0.026 0.000 0.846 265 L CB 0.426 42.471 42.059 -0.023 0.000 1.111 265 L HN 0.063 nan 8.230 nan 0.000 0.475 266 G N 1.015 109.815 108.800 0.002 0.000 2.537 266 G HA2 0.149 4.108 3.960 -0.000 0.000 0.297 266 G HA3 0.149 4.108 3.960 -0.000 0.000 0.297 266 G C 0.532 175.436 174.900 0.007 0.000 1.310 266 G CA -0.361 44.741 45.100 0.003 0.000 1.027 266 G HN 0.646 nan 8.290 nan 0.000 0.505 267 E N -0.565 119.638 120.200 0.005 0.000 2.204 267 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 267 E C 2.193 178.800 176.600 0.013 0.000 0.989 267 E CA 0.657 57.060 56.400 0.005 0.000 0.824 267 E CB 0.018 29.720 29.700 0.002 0.000 0.756 267 E HN 0.611 nan 8.360 nan 0.000 0.477 268 K N 0.529 120.941 120.400 0.020 0.000 2.057 268 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 268 K C 2.197 178.826 176.600 0.049 0.000 1.049 268 K CA 1.428 57.733 56.287 0.030 0.000 0.931 268 K CB 0.076 32.595 32.500 0.030 0.000 0.714 268 K HN -0.102 nan 8.250 nan 0.000 0.440 269 S N 1.268 117.005 115.700 0.062 0.000 2.368 269 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 269 S C 1.854 176.490 174.600 0.061 0.000 1.029 269 S CA 1.088 59.353 58.200 0.109 0.000 0.988 269 S CB -0.199 63.077 63.200 0.125 0.000 0.838 269 S HN 0.254 nan 8.310 nan 0.000 0.462 270 L N 0.861 122.094 121.223 0.016 0.000 2.083 270 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 270 L C 2.742 179.595 176.870 -0.028 0.000 1.083 270 L CA 1.156 55.983 54.840 -0.022 0.000 0.752 270 L CB -0.379 41.670 42.059 -0.018 0.000 0.899 270 L HN 0.207 nan 8.230 nan 0.000 0.433 271 R N -0.758 119.740 120.500 -0.004 0.000 2.092 271 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 271 R C 2.303 178.605 176.300 0.002 0.000 1.119 271 R CA 1.726 57.824 56.100 -0.003 0.000 0.970 271 R CB -0.477 29.827 30.300 0.007 0.000 0.864 271 R HN 0.324 nan 8.270 nan 0.000 0.440 272 T N 1.326 115.897 114.554 0.028 0.000 2.684 272 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 272 T C 1.857 176.560 174.700 0.005 0.000 1.036 272 T CA 1.439 63.574 62.100 0.059 0.000 1.148 272 T CB -0.092 68.865 68.868 0.149 0.000 0.863 272 T HN 0.189 nan 8.240 nan 0.000 0.436 273 M N 0.873 120.412 119.600 -0.102 0.000 2.117 273 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 273 M C 2.052 178.265 176.300 -0.144 0.000 1.065 273 M CA 1.422 56.563 55.300 -0.265 0.000 1.114 273 M CB -0.398 31.965 32.600 -0.395 0.000 1.361 273 M HN 0.101 nan 8.290 nan 0.000 0.408 274 D N -0.033 120.314 120.400 -0.088 0.000 2.117 274 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 274 D C 2.056 178.331 176.300 -0.041 0.000 0.987 274 D CA 1.205 55.169 54.000 -0.060 0.000 0.829 274 D CB -0.278 40.498 40.800 -0.040 0.000 0.961 274 D HN 0.333 nan 8.370 nan 0.000 0.460 275 R N -0.223 120.263 120.500 -0.024 0.000 2.092 275 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 275 R C 2.181 178.477 176.300 -0.006 0.000 1.119 275 R CA 0.487 56.583 56.100 -0.008 0.000 0.970 275 R CB -0.246 30.059 30.300 0.009 0.000 0.864 275 R HN 0.136 nan 8.270 nan 0.000 0.440 276 L N 0.083 121.302 121.223 -0.006 0.000 2.093 276 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 276 L C 2.281 179.138 176.870 -0.023 0.000 1.085 276 L CA 1.303 56.145 54.840 0.004 0.000 0.755 276 L CB -0.532 41.544 42.059 0.028 0.000 0.904 276 L HN -0.051 nan 8.230 nan 0.000 0.435 277 V N -0.510 119.373 119.914 -0.052 0.000 2.287 277 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 277 V C 2.744 178.812 176.094 -0.043 0.000 1.053 277 V CA 2.042 64.306 62.300 -0.061 0.000 1.027 277 V CB -0.566 31.210 31.823 -0.078 0.000 0.646 277 V HN 0.445 nan 8.190 nan 0.000 0.447 278 R N -0.080 120.400 120.500 -0.033 0.000 2.092 278 R HA -0.096 4.243 4.340 -0.000 0.000 0.231 278 R C 2.211 178.498 176.300 -0.021 0.000 1.119 278 R CA 1.470 57.555 56.100 -0.025 0.000 0.970 278 R CB -0.382 29.906 30.300 -0.020 0.000 0.864 278 R HN 0.498 nan 8.270 nan 0.000 0.440 279 A N 0.406 123.217 122.820 -0.015 0.000 2.014 279 A HA -0.055 4.264 4.320 -0.000 0.000 0.218 279 A C 0.987 178.562 177.584 -0.016 0.000 1.163 279 A CA 0.572 52.603 52.037 -0.010 0.000 0.652 279 A CB -0.146 18.854 19.000 0.001 0.000 0.808 279 A HN 0.422 nan 8.150 nan 0.000 0.449 280 Q N 0.000 119.787 119.800 -0.022 0.000 2.315 280 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 280 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 280 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 280 Q HN 0.000 nan 8.270 nan 0.000 0.481